null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 21:44:16 on 14 Sep 2019 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Please cite: I. Uson & G.M. Sheldrick (2018), "An introduction to experimental phasing of macromolecules illustrated by SHELX; new autotracing features" Acta Cryst. D74, 106-116 (Open Access) if SHELXE proves useful. Command line parameters: ./2hag-2.8-parrot-noncs/2hag-2.8-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2hag-2.8-parrot-noncs/2hag-2.8-parrot-noncs.ins Phases from ./2hag-2.8-parrot-noncs/2hag-2.8-parrot-noncs.phi Native data from ./2hag-2.8-parrot-noncs/2hag-2.8-parrot-noncs.hkl Listing output to ./2hag-2.8-parrot-noncs/2hag-2.8-parrot-noncs.lst Phases output to ./2hag-2.8-parrot-noncs/2hag-2.8-parrot-noncs.phs Poly-Ala trace output to ./2hag-2.8-parrot-noncs/2hag-2.8-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 43 21 2 Allowed origin shift code: 9 13982 Reflections read from file ./2hag-2.8-parrot-noncs/2hag-2.8-parrot-noncs.phi 13982 Reflections read from file ./2hag-2.8-parrot-noncs/2hag-2.8-parrot-noncs.hkl 13982 Unique data, highest resolution = 2.750 Angstroms Anisotropic scaling: intensities multiplied by -0.000027h^2 -0.000027k^2 +0.000065l^2 +0.000000kl +0.000000hl +0.000000hk 36 Reflections with d > 2.950 and 0 in range 2.950 > d > 2.750 added Density sharpening factor set to 0.00 Fourier grid = 128 x 128 x 16 0.000 <= z <= 0.125 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.535 ** -f missing ?? ** = 0.245, Contrast = 0.134, Connect. = 0.526 for dens.mod. cycle 1 = 0.256, Contrast = 0.249, Connect. = 0.542 for dens.mod. cycle 2 = 0.265, Contrast = 0.522, Connect. = 0.679 for dens.mod. cycle 3 = 0.273, Contrast = 0.690, Connect. = 0.723 for dens.mod. cycle 4 = 0.288, Contrast = 0.776, Connect. = 0.741 for dens.mod. cycle 5 = 0.294, Contrast = 0.820, Connect. = 0.751 for dens.mod. cycle 6 = 0.300, Contrast = 0.858, Connect. = 0.758 for dens.mod. cycle 7 = 0.300, Contrast = 0.868, Connect. = 0.763 for dens.mod. cycle 8 = 0.300, Contrast = 0.890, Connect. = 0.766 for dens.mod. cycle 9 = 0.300, Contrast = 0.900, Connect. = 0.768 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 865 peaks > 0.5 sigma used to seed fragment search Space for about 562 unique residues taking solvent into account 232 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 4.769 1.797 0.441 0.299 1.000 0.429 CB 0.872 B: 14 3.204 1.641 -0.002 0.314 0.692 0.385 CB 0.963 5 residues pruned to eliminate duplicates C: 15 8.803 1.613 0.409 0.492 0.786 0.357 O 1.328 D: 10 8.822 1.696 0.809 0.676 0.667 0.444 O 1.223 E: 9 4.807 1.700 -0.136 0.537 1.000 0.375 CB 1.117 F: 11 7.341 1.729 0.439 0.480 0.900 0.500 CB 1.057 9 residues pruned to eliminate duplicates G: 16 23.286 1.757 0.811 0.793 1.000 0.467 O 1.461 10 residues pruned to eliminate duplicates H: 7 5.772 1.784 0.530 0.459 1.000 0.500 CB 0.901 I: 8 8.096 1.730 0.565 0.798 0.857 0.571 CB 1.016 8 residues pruned to eliminate duplicates J: 10 3.902 1.737 0.254 0.194 0.778 0.222 CB 1.106 K: 15 7.712 1.604 0.552 0.344 0.786 0.429 N 1.248 L: 6 3.737 1.477 0.408 0.541 0.800 0.600 N 0.964 M: 11 8.536 1.584 0.756 0.579 0.900 0.700 CB 0.999 10 residues pruned to eliminate duplicates N: 9 7.080 1.491 0.524 0.474 1.000 0.375 N 1.131 O: 8 4.722 1.635 0.306 0.697 0.571 0.429 N 1.222 8 residues pruned to eliminate duplicates P: 9 7.559 1.477 0.690 0.819 0.875 0.750 O 0.928 8 residues pruned to eliminate duplicates Q: 8 5.356 1.574 0.365 0.358 0.857 0.571 N 1.280 R: 8 4.805 1.627 1.051 0.479 0.714 0.571 CB 0.778 S: 18 8.622 1.696 0.354 0.528 0.882 0.588 CB 1.005 14 residues pruned to eliminate duplicates T: 17 12.485 1.687 0.558 0.609 1.000 0.625 CB 1.071 19 residues pruned to eliminate duplicates U: 16 5.661 1.724 0.368 0.360 0.867 0.600 CB 0.832 V: 16 4.461 1.593 0.379 0.278 0.600 0.267 N 1.123 W: 15 10.831 1.709 0.814 0.763 0.786 0.643 CB 0.941 15 residues pruned to eliminate duplicates X: 10 7.941 1.673 0.550 0.565 0.778 0.333 N 1.232 10 residues pruned to eliminate duplicates Y: 9 6.977 1.663 0.709 0.605 0.875 0.500 CB 0.897 5 residues pruned to eliminate duplicates Z: 10 7.146 1.703 0.472 0.475 0.889 0.667 CB 1.096 Z: 6 3.374 1.637 0.034 0.348 0.800 0.600 N 1.313 Z: 7 6.385 1.507 0.512 0.622 1.000 0.333 CB 1.020 Z: 6 5.047 1.799 0.686 0.473 0.800 0.800 CB 0.956 Z: 6 5.278 1.581 0.673 0.762 0.600 0.400 CB 1.178 Z: 8 3.128 1.685 0.640 0.339 0.429 0.286 CB 1.190 Z: 6 4.244 1.571 0.399 0.423 0.800 0.600 N 1.170 Z: 6 4.598 1.471 0.456 0.655 0.800 0.800 CB 1.039 Z: 7 6.447 1.787 0.795 0.636 1.000 0.500 CB 0.722 6 1.674 1.523 0.258 0.496 0.400 0.400 CB 0.981 ? Z: 6 2.706 1.612 0.631 0.367 0.400 0.200 N 1.327 Z: 10 4.218 1.660 0.396 0.407 0.556 0.333 N 1.204 10 residues pruned to eliminate duplicates Z: 9 3.831 1.576 0.383 0.332 0.750 0.625 CB 0.996 15 residues pruned to eliminate duplicates Z: 13 14.102 1.709 0.973 0.525 1.000 0.667 CB 1.178 6 residues pruned to eliminate duplicates Z: 11 6.511 1.624 0.611 0.314 0.800 0.400 CB 1.209 Z: 9 2.542 1.528 0.410 0.288 0.500 0.250 N 1.059 Z: 8 4.913 1.538 0.716 0.291 0.714 0.429 CB 1.245 6 1.298 1.680 0.216 0.244 0.400 0.200 CB 0.955 ? Z: 9 5.572 1.610 0.424 0.614 0.875 0.750 CB 0.882 9 residues pruned to eliminate duplicates Z: 13 9.537 1.687 0.596 0.816 0.917 0.750 CB 0.848 Z: 6 2.863 1.364 0.399 0.553 0.800 0.600 C 0.797 Z: 12 10.865 1.800 0.562 0.585 1.000 0.727 CB 1.074 14 residues pruned to eliminate duplicates Z: 20 8.883 1.692 0.395 0.414 0.842 0.421 CB 1.121 28 residues pruned to eliminate duplicates Z: 6 3.038 1.615 0.243 0.692 0.800 0.600 CB 0.710 8 1.529 1.428 0.307 0.293 0.571 0.429 CB 0.683 ? 6 1.361 1.420 0.158 0.283 0.800 0.600 CB 0.591 ? Z: 9 7.546 1.705 0.453 0.730 0.750 0.625 N 1.168 6 residues pruned to eliminate duplicates Z: 9 5.845 1.530 0.675 0.660 0.750 0.500 CB 0.927 Z: 15 7.047 1.618 0.305 0.423 0.857 0.500 CB 1.128 5 residues pruned to eliminate duplicates Z: 7 3.097 1.442 0.544 0.263 1.000 0.667 O 0.745 7 residues pruned to eliminate duplicates Z: 17 9.480 1.606 0.406 0.448 0.938 0.562 CB 1.181 18 residues pruned to eliminate duplicates Z: 12 4.648 1.240 0.559 0.443 1.000 0.636 CB 0.769 Z: 10 7.800 1.426 0.742 0.745 0.889 0.778 CB 0.946 9 residues pruned to eliminate duplicates 6 1.415 1.529 -0.357 0.709 1.000 0.600 CB 0.533 ? Z: 7 4.855 1.541 0.170 0.632 0.833 0.500 O 1.165 Z: 8 3.987 1.569 0.727 0.329 0.714 0.286 N 0.939 Z: 12 6.896 1.761 1.015 0.607 0.636 0.182 CB 0.832 12 residues pruned to eliminate duplicates Z: 11 3.992 1.543 0.383 0.432 0.600 0.400 CB 1.058 11 residues pruned to eliminate duplicates Z: 9 6.783 1.663 0.344 0.425 0.875 0.500 CB 1.326 Z: 6 4.344 1.586 0.141 0.561 0.800 0.600 CB 1.265 7 residues pruned to eliminate duplicates Z: 28 11.691 1.674 0.727 0.380 0.815 0.519 CB 1.085 25 residues pruned to eliminate duplicates Z: 9 6.234 1.547 0.797 0.595 0.625 0.500 CB 1.158 Z: 8 5.735 1.467 0.725 0.390 1.000 0.429 N 0.963 Z: 9 5.147 1.673 0.502 0.676 0.875 0.750 CB 0.704 8 residues pruned to eliminate duplicates Z: 8 11.874 1.723 0.765 0.689 1.000 1.000 CB 1.240 8 residues pruned to eliminate duplicates Z: 8 5.181 1.620 0.579 0.603 0.857 0.714 CB 0.809 Z: 8 3.080 1.165 0.351 0.566 0.857 0.571 CB 0.810 6 1.672 1.513 0.289 0.100 0.600 0.200 CB 1.065 ? Z: 9 4.010 1.692 0.025 0.466 0.875 0.750 CB 0.967 Z: 7 6.794 1.670 0.793 0.562 0.833 0.500 N 1.047 151 residues left after pruning, divided into chains as follows: A: 8 B: 14 C: 13 D: 8 E: 6 F: 37 G: 18 H: 9 I: 7 J: 8 K: 8 L: 15 CC for partial structure against native data = 19.90 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.671, Connect. = 0.697 for dens.mod. cycle 1 = 0.300, Contrast = 0.807, Connect. = 0.731 for dens.mod. cycle 2 = 0.300, Contrast = 0.907, Connect. = 0.757 for dens.mod. cycle 3 = 0.300, Contrast = 0.912, Connect. = 0.759 for dens.mod. cycle 4 = 0.300, Contrast = 0.915, Connect. = 0.761 for dens.mod. cycle 5 = 0.300, Contrast = 0.909, Connect. = 0.763 for dens.mod. cycle 6 = 0.300, Contrast = 0.905, Connect. = 0.764 for dens.mod. cycle 7 = 0.300, Contrast = 0.898, Connect. = 0.764 for dens.mod. cycle 8 = 0.300, Contrast = 0.894, Connect. = 0.764 for dens.mod. cycle 9 = 0.300, Contrast = 0.889, Connect. = 0.765 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 851 peaks > 0.5 sigma used to seed fragment search Space for about 562 unique residues taking solvent into account 205 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 25.710 1.979 0.720 0.866 1.000 0.750 O 1.382 B: 15 21.371 2.053 0.599 0.806 0.929 0.786 O 1.435 15 residues pruned to eliminate duplicates C: 17 26.296 1.952 0.791 0.868 0.938 0.625 CB 1.466 17 residues pruned to eliminate duplicates D: 11 11.887 2.013 0.427 0.467 1.000 0.600 CB 1.353 E: 18 22.253 1.905 0.643 0.822 0.941 0.765 O 1.386 17 residues pruned to eliminate duplicates F: 27 9.894 1.882 0.458 0.338 0.731 0.423 CB 1.155 20 residues pruned to eliminate duplicates G: 16 20.474 2.056 0.766 0.749 0.733 0.533 CB 1.589 16 residues pruned to eliminate duplicates H: 11 10.105 1.727 0.505 0.825 0.900 0.700 CB 1.031 11 residues pruned to eliminate duplicates I: 15 18.782 2.064 0.579 0.746 0.786 0.429 N 1.574 15 residues pruned to eliminate duplicates J: 15 7.576 1.840 0.386 0.373 0.714 0.357 CB 1.273 K: 12 10.273 1.932 0.620 0.473 0.818 0.455 CB 1.244 12 residues pruned to eliminate duplicates L: 6 4.681 1.766 0.220 0.774 1.000 0.800 CB 0.763 M: 12 12.463 1.909 0.510 0.714 0.909 0.455 CB 1.180 12 residues pruned to eliminate duplicates N: 7 7.499 1.850 0.501 0.322 0.833 0.667 CB 1.610 O: 10 11.838 1.881 1.032 0.661 0.889 0.667 CB 1.001 P: 8 4.788 1.739 0.482 0.440 0.714 0.143 CB 1.046 Q: 6 6.456 1.841 0.531 0.458 1.000 0.400 O 1.069 R: 8 2.749 1.914 0.281 0.071 0.571 0.429 CB 1.298 S: 9 10.541 1.916 0.663 0.851 0.875 0.750 CB 0.990 T: 6 5.949 1.621 0.236 0.631 1.000 0.600 CB 1.174 U: 7 8.465 2.016 0.677 0.415 0.667 0.500 CB 1.676 V: 12 6.961 2.054 0.222 0.342 0.909 0.545 CB 1.092 12 residues pruned to eliminate duplicates W: 15 12.287 1.858 0.611 0.743 0.929 0.571 CB 0.951 X: 10 6.995 1.990 0.249 0.528 1.000 0.778 CB 0.913 Y: 14 4.748 1.872 0.154 0.387 0.769 0.692 CB 0.894 23 residues pruned to eliminate duplicates Z: 8 4.161 1.739 0.407 0.413 0.571 0.429 CB 1.233 Z: 7 8.748 2.259 0.609 0.371 0.833 0.333 CB 1.353 Z: 11 20.216 1.963 0.872 0.887 1.000 0.700 CB 1.254 11 residues pruned to eliminate duplicates Z: 12 12.101 1.929 0.582 0.898 0.909 0.818 CB 0.940 21 residues pruned to eliminate duplicates Z: 8 7.766 1.720 0.664 0.637 0.857 0.714 CB 1.053 Z: 8 8.313 1.995 1.092 0.467 0.857 0.571 CB 0.908 Z: 17 23.407 2.038 0.792 0.761 0.812 0.500 N 1.564 17 residues pruned to eliminate duplicates Z: 9 2.815 1.420 0.171 0.341 0.750 0.625 CB 0.949 Z: 15 12.344 1.751 0.786 0.743 0.929 0.500 CB 0.914 11 residues pruned to eliminate duplicates Z: 16 7.046 1.665 0.612 0.571 0.800 0.400 CB 0.791 16 residues pruned to eliminate duplicates Z: 13 7.031 1.874 0.352 0.555 0.833 0.750 CB 0.911 15 residues pruned to eliminate duplicates Z: 6 7.337 2.000 0.306 0.587 0.800 0.400 O 1.445 6 residues pruned to eliminate duplicates Z: 21 10.621 1.940 0.441 0.421 0.850 0.400 CB 1.085 Z: 11 5.173 1.682 0.218 0.439 0.700 0.300 CB 1.214 11 residues pruned to eliminate duplicates Z: 8 3.300 1.724 -0.186 0.372 1.000 0.571 CB 1.020 Z: 9 6.976 1.777 0.489 0.533 0.750 0.750 CB 1.203 Z: 7 3.778 1.590 0.425 0.244 0.667 0.333 N 1.372 Z: 6 12.105 1.993 0.778 0.843 1.000 0.800 CB 1.137 7 residues pruned to eliminate duplicates Z: 16 7.459 1.877 0.352 0.481 0.800 0.400 CB 0.967 15 residues pruned to eliminate duplicates Z: 15 7.266 1.758 0.730 0.677 0.714 0.214 CB 0.760 15 residues pruned to eliminate duplicates Z: 8 6.574 1.804 0.367 0.460 0.714 0.571 CB 1.468 Z: 12 6.373 1.957 0.671 0.740 0.818 0.636 CB 0.579 15 residues pruned to eliminate duplicates Z: 14 14.057 1.828 0.838 0.879 0.692 0.692 CB 1.216 14 residues pruned to eliminate duplicates Z: 6 3.540 1.481 0.869 0.343 0.600 0.400 CB 1.130 6 residues pruned to eliminate duplicates Z: 19 10.539 1.953 0.393 0.447 0.778 0.444 CB 1.239 18 residues pruned to eliminate duplicates Z: 16 6.168 1.767 0.275 0.443 0.933 0.467 CB 0.803 9 residues pruned to eliminate duplicates Z: 9 3.399 1.732 0.390 0.260 0.500 0.250 CB 1.313 9 residues pruned to eliminate duplicates 7 1.903 1.788 0.508 0.135 0.333 0.167 CA 1.362 ? 6 1.991 1.637 0.271 0.100 0.800 0.400 CB 0.892 ? Z: 10 5.008 1.535 0.442 0.307 0.778 0.333 N 1.202 Z: 13 12.634 1.962 0.852 0.829 0.833 0.667 CB 0.906 13 residues pruned to eliminate duplicates Z: 11 2.540 1.507 0.203 0.237 0.800 0.500 CB 0.751 Z: 19 8.595 1.853 0.393 0.427 0.722 0.556 CB 1.172 18 residues pruned to eliminate duplicates Z: 13 8.635 1.927 0.599 0.738 0.917 0.500 CB 0.713 11 residues pruned to eliminate duplicates Z: 8 7.839 1.783 0.392 0.512 0.857 0.714 CB 1.376 Z: 10 5.753 1.624 0.907 0.441 0.667 0.333 CB 0.987 10 residues pruned to eliminate duplicates Z: 9 19.736 2.028 0.942 0.828 1.000 0.375 CB 1.333 9 residues pruned to eliminate duplicates Z: 6 3.416 1.331 0.410 0.470 0.800 0.400 O 1.050 Z: 7 6.239 1.567 0.381 0.659 1.000 0.833 N 1.015 Z: 8 5.287 1.697 0.467 0.337 0.857 0.429 CB 1.118 Z: 7 2.585 1.598 -0.034 0.444 0.667 0.500 CB 1.085 13 1.751 1.443 0.372 0.131 0.583 0.333 CB 0.694 ? 11 1.944 1.540 0.367 0.102 0.600 0.400 CB 0.808 ? Z: 9 6.097 1.544 0.417 0.508 1.000 0.375 CB 0.977 Z: 8 5.577 1.644 -0.106 0.696 1.000 0.571 CB 1.199 Z: 6 7.044 1.893 0.449 0.803 0.800 0.600 CB 1.101 Z: 8 8.062 1.743 0.321 0.629 0.857 0.571 CB 1.367 Z: 6 3.194 1.246 0.425 0.298 1.000 0.400 N 1.009 Z: 6 7.015 1.852 0.366 0.509 0.800 0.800 CB 1.536 Z: 6 3.167 1.553 0.184 0.406 0.600 0.600 N 1.417 Z: 6 4.417 1.443 0.247 0.626 1.000 0.400 N 0.975 Z: 17 6.082 1.864 0.145 0.308 0.750 0.625 CB 1.177 25 residues pruned to eliminate duplicates Z: 8 3.325 1.606 0.576 0.192 0.714 0.429 CB 1.004 Z: 6 2.342 1.753 0.283 0.100 0.600 0.200 N 1.294 Z: 7 5.221 1.770 0.710 0.630 0.667 0.667 CB 0.935 5 residues pruned to eliminate duplicates Z: 6 2.565 1.619 0.547 0.279 0.600 0.600 CB 0.980 Using tripeptides from previous cycle as seeds Z: 7 3.165 1.654 0.286 0.140 0.667 0.167 N 1.424 7 residues pruned to eliminate duplicates Z: 7 6.371 1.834 0.574 0.267 0.833 0.333 CB 1.410 7 residues pruned to eliminate duplicates Z: 7 3.218 1.681 0.680 0.323 0.500 0.167 CB 1.131 7 residues pruned to eliminate duplicates Z: 7 2.787 1.694 1.016 0.362 0.667 0.333 CB 0.580 Z: 6 3.963 1.672 0.797 0.327 0.600 0.400 CB 1.188 6 0.745 0.951 0.733 0.467 0.800 0.600 N 0.261 ? Z: 14 13.222 1.936 0.601 0.775 0.923 0.769 CB 1.005 22 residues pruned to eliminate duplicates Z: 7 6.149 1.893 0.675 0.516 0.667 0.333 CB 1.169 Z: 14 15.507 1.910 0.843 0.806 0.923 0.769 CB 1.014 21 residues pruned to eliminate duplicates Z: 9 8.777 1.889 0.685 0.550 0.625 0.375 CB 1.487 9 residues pruned to eliminate duplicates Z: 13 7.648 1.685 0.284 0.588 0.833 0.417 CB 1.126 Z: 13 19.328 1.810 0.900 0.852 1.000 0.750 CB 1.199 26 residues pruned to eliminate duplicates Z: 14 12.911 1.758 0.600 0.791 0.923 0.769 CB 1.068 14 residues pruned to eliminate duplicates Z: 14 13.447 1.912 0.526 0.772 1.000 0.846 CB 1.005 14 residues pruned to eliminate duplicates Z: 14 10.566 1.826 0.540 0.787 1.000 0.769 CB 0.810 14 residues pruned to eliminate duplicates Z: 11 11.069 1.807 0.840 0.731 1.000 0.900 CB 0.855 11 residues pruned to eliminate duplicates Z: 13 10.716 1.816 0.593 0.696 0.917 0.750 CB 0.976 13 residues pruned to eliminate duplicates Z: 10 5.309 1.452 0.212 0.485 1.000 0.556 CB 1.022 Z: 9 5.929 1.357 0.440 0.798 0.875 0.750 O 0.944 Z: 10 8.704 1.361 0.652 0.774 1.000 0.889 O 1.013 9 residues pruned to eliminate duplicates Z: 9 10.030 1.486 0.602 0.814 1.000 0.625 O 1.134 9 residues pruned to eliminate duplicates Z: 7 8.468 1.367 0.793 0.855 1.000 1.000 O 1.041 8 residues pruned to eliminate duplicates Z: 6 3.779 1.463 0.361 0.375 0.800 0.400 O 1.213 6 residues pruned to eliminate duplicates Z: 7 5.310 1.831 0.225 0.491 1.000 0.667 CB 0.976 7 residues pruned to eliminate duplicates Z: 18 8.779 1.922 0.361 0.447 0.824 0.471 CB 1.044 18 residues pruned to eliminate duplicates Z: 16 5.603 1.843 0.310 0.487 0.600 0.467 CB 1.013 16 residues pruned to eliminate duplicates Z: 11 5.872 1.867 0.200 0.468 0.900 0.500 CB 0.950 11 residues pruned to eliminate duplicates Z: 14 7.606 1.907 0.513 0.551 0.923 0.538 CB 0.754 14 residues pruned to eliminate duplicates Z: 27 19.690 1.976 0.469 0.637 0.962 0.808 CB 1.216 27 residues pruned to eliminate duplicates Z: 20 13.266 1.968 0.590 0.430 0.947 0.632 CB 1.104 21 residues pruned to eliminate duplicates Z: 6 5.822 1.652 0.389 0.410 1.000 0.400 N 1.247 6 residues pruned to eliminate duplicates Z: 24 12.897 2.020 0.303 0.460 0.870 0.478 CB 1.223 21 residues pruned to eliminate duplicates Z: 9 9.073 1.914 0.437 0.615 0.750 0.625 CB 1.394 9 residues pruned to eliminate duplicates Z: 19 10.838 1.966 0.201 0.461 0.889 0.611 CB 1.266 19 residues pruned to eliminate duplicates Z: 24 13.939 1.953 0.502 0.494 0.870 0.565 CB 1.146 35 residues pruned to eliminate duplicates Z: 15 27.467 2.076 0.764 0.875 1.000 0.929 O 1.458 15 residues pruned to eliminate duplicates Z: 30 18.323 1.941 0.546 0.550 0.931 0.655 CB 1.160 30 residues pruned to eliminate duplicates Z: 30 19.998 1.980 0.571 0.558 0.862 0.552 CB 1.309 30 residues pruned to eliminate duplicates Z: 12 17.075 2.000 0.567 0.654 0.909 0.545 CB 1.565 12 residues pruned to eliminate duplicates Z: 31 14.510 1.837 0.582 0.493 0.833 0.533 CB 1.101 31 residues pruned to eliminate duplicates Z: 23 14.054 1.934 0.515 0.569 0.773 0.591 CB 1.238 23 residues pruned to eliminate duplicates Z: 33 12.583 1.938 0.320 0.445 0.844 0.469 CB 1.090 33 residues pruned to eliminate duplicates Z: 29 16.018 1.980 0.581 0.527 0.821 0.429 CB 1.146 29 residues pruned to eliminate duplicates Z: 19 14.148 2.039 0.458 0.506 0.722 0.556 CB 1.544 19 residues pruned to eliminate duplicates Z: 37 17.003 1.916 0.532 0.470 0.833 0.500 CB 1.195 37 residues pruned to eliminate duplicates Z: 31 15.876 1.959 0.560 0.525 0.833 0.533 CB 1.110 31 residues pruned to eliminate duplicates Z: 29 16.647 1.911 0.643 0.550 0.893 0.571 CB 1.068 29 residues pruned to eliminate duplicates Z: 14 7.892 1.962 0.382 0.343 0.846 0.538 CB 1.132 14 residues pruned to eliminate duplicates Z: 10 10.316 2.084 0.583 0.511 0.778 0.556 CB 1.327 10 residues pruned to eliminate duplicates Z: 10 12.000 2.020 0.663 0.533 0.778 0.556 CB 1.482 10 residues pruned to eliminate duplicates Z: 16 13.404 1.969 0.698 0.547 0.867 0.533 CB 1.141 19 residues pruned to eliminate duplicates Z: 9 6.355 1.829 0.070 0.775 0.875 0.625 CB 1.029 Z: 8 6.573 1.700 0.314 0.784 1.000 0.714 CB 0.866 8 residues pruned to eliminate duplicates Z: 8 6.653 1.658 0.621 0.780 0.857 0.857 CB 0.853 18 residues pruned to eliminate duplicates Z: 8 3.124 1.350 0.778 0.338 0.714 0.429 O 0.821 Z: 6 8.953 2.004 0.394 0.584 1.000 0.600 CB 1.322 5 residues pruned to eliminate duplicates Z: 6 5.231 1.713 0.553 0.433 0.800 0.200 CB 1.178 6 residues pruned to eliminate duplicates Z: 6 5.303 2.091 0.320 0.451 0.600 0.600 CB 1.505 6 residues pruned to eliminate duplicates Z: 6 5.457 2.004 0.320 0.626 0.800 0.800 CB 1.024 6 residues pruned to eliminate duplicates Z: 9 4.234 1.854 0.331 0.405 0.750 0.500 CB 0.894 9 residues pruned to eliminate duplicates Z: 12 6.943 2.032 0.101 0.370 0.909 0.455 CB 1.183 12 residues pruned to eliminate duplicates Z: 7 7.261 2.129 0.222 0.464 0.833 0.500 CB 1.418 7 residues pruned to eliminate duplicates Z: 12 8.364 1.981 0.187 0.436 1.000 0.455 CB 1.146 13 residues pruned to eliminate duplicates 137 residues left after pruning, divided into chains as follows: A: 18 B: 6 C: 8 D: 6 E: 6 F: 38 G: 30 H: 11 I: 14 CC for partial structure against native data = 18.15 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.641, Connect. = 0.699 for dens.mod. cycle 1 = 0.300, Contrast = 0.755, Connect. = 0.728 for dens.mod. cycle 2 = 0.300, Contrast = 0.856, Connect. = 0.754 for dens.mod. cycle 3 = 0.300, Contrast = 0.864, Connect. = 0.757 for dens.mod. cycle 4 = 0.300, Contrast = 0.869, Connect. = 0.760 for dens.mod. cycle 5 = 0.300, Contrast = 0.866, Connect. = 0.760 for dens.mod. cycle 6 = 0.300, Contrast = 0.864, Connect. = 0.762 for dens.mod. cycle 7 = 0.300, Contrast = 0.860, Connect. = 0.762 for dens.mod. cycle 8 = 0.300, Contrast = 0.858, Connect. = 0.764 for dens.mod. cycle 9 = 0.300, Contrast = 0.855, Connect. = 0.764 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 868 peaks > 0.5 sigma used to seed fragment search Space for about 562 unique residues taking solvent into account 206 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 19.438 2.089 0.396 0.732 0.923 0.615 O 1.625 B: 6 11.230 1.994 0.658 0.884 1.000 0.800 CB 1.098 C: 16 17.406 1.981 0.822 0.733 0.867 0.400 CB 1.165 D: 17 19.133 2.025 0.813 0.786 0.750 0.625 CB 1.350 14 residues pruned to eliminate duplicates E: 14 8.741 1.996 0.318 0.483 0.846 0.538 CB 1.108 F: 8 4.889 1.782 -0.035 0.540 1.000 0.714 CB 1.034 G: 13 19.405 2.163 0.328 0.854 0.917 0.500 CB 1.571 14 residues pruned to eliminate duplicates 6 1.845 1.449 0.095 0.342 0.600 0.600 O 1.030 ? H: 16 26.683 2.074 0.705 0.849 0.933 0.933 CB 1.547 16 residues pruned to eliminate duplicates I: 18 15.754 2.025 0.395 0.534 0.882 0.647 CB 1.482 14 residues pruned to eliminate duplicates J: 6 5.220 1.699 0.311 0.476 0.800 0.600 N 1.342 K: 7 9.764 1.877 0.386 0.843 1.000 0.833 CB 1.141 6 residues pruned to eliminate duplicates L: 15 21.290 2.126 0.399 0.848 0.929 0.714 O 1.528 14 residues pruned to eliminate duplicates M: 6 3.115 1.554 0.235 0.288 0.800 0.600 CB 1.151 N: 12 14.651 1.905 0.856 0.850 1.000 0.818 CB 0.925 12 residues pruned to eliminate duplicates O: 25 18.642 2.054 0.501 0.458 0.958 0.583 CB 1.344 11 residues pruned to eliminate duplicates P: 17 21.520 2.090 0.606 0.752 0.812 0.625 CB 1.576 17 residues pruned to eliminate duplicates Q: 12 11.787 2.140 0.639 0.517 0.818 0.818 CB 1.217 13 residues pruned to eliminate duplicates R: 10 11.025 1.907 0.403 0.671 0.778 0.556 CB 1.508 10 residues pruned to eliminate duplicates S: 10 4.364 1.752 -0.064 0.482 0.889 0.556 CB 1.017 T: 9 4.287 1.895 0.515 0.221 0.500 0.250 CB 1.464 U: 6 6.545 1.874 0.920 0.787 0.800 0.400 N 0.790 6 residues pruned to eliminate duplicates V: 9 5.703 1.578 0.482 0.650 0.750 0.750 CB 1.000 9 residues pruned to eliminate duplicates W: 6 4.687 1.959 0.507 0.493 0.800 0.800 CB 0.893 X: 14 23.148 2.094 0.903 0.843 0.923 0.692 CB 1.300 14 residues pruned to eliminate duplicates Y: 7 2.509 1.547 0.302 0.283 0.667 0.500 CB 0.975 Z: 8 14.043 1.831 0.694 0.871 1.000 0.857 CB 1.248 Z: 7 3.658 1.887 -0.052 0.499 0.667 0.667 CB 1.253 Z: 31 14.475 2.002 0.337 0.428 0.867 0.400 CB 1.228 26 residues pruned to eliminate duplicates Z: 13 18.569 1.976 0.636 0.862 1.000 0.917 CB 1.218 12 residues pruned to eliminate duplicates Z: 7 2.620 1.879 0.151 0.395 0.833 0.667 CB 0.663 7 residues pruned to eliminate duplicates Z: 10 5.445 1.713 0.215 0.572 1.000 0.667 CB 0.814 Z: 6 6.558 2.039 -0.004 0.449 1.000 0.600 N 1.520 Z: 8 6.842 1.748 0.311 0.691 0.857 0.714 CB 1.106 8 residues pruned to eliminate duplicates Z: 21 8.541 1.817 0.237 0.374 0.900 0.400 CB 1.079 15 residues pruned to eliminate duplicates Z: 8 2.291 1.430 0.494 0.341 0.571 0.286 N 0.843 Z: 7 2.690 1.824 -0.007 0.456 0.500 0.333 N 1.269 7 residues pruned to eliminate duplicates Z: 11 4.804 2.132 0.070 0.326 0.900 0.500 CB 0.896 6 residues pruned to eliminate duplicates Z: 10 5.602 1.905 0.193 0.403 0.778 0.444 CB 1.170 10 residues pruned to eliminate duplicates Z: 6 7.435 1.781 0.345 0.443 1.000 0.600 CB 1.472 Z: 16 23.678 2.073 0.606 0.825 0.933 0.667 CB 1.485 16 residues pruned to eliminate duplicates Z: 17 10.522 2.069 0.241 0.463 0.812 0.562 CB 1.309 17 residues pruned to eliminate duplicates Z: 12 3.550 1.681 0.240 0.229 0.636 0.273 N 1.106 Z: 6 9.418 1.667 0.564 0.774 1.000 0.800 O 1.268 Z: 14 10.755 1.891 0.595 0.644 0.769 0.615 CB 1.124 14 residues pruned to eliminate duplicates Z: 7 3.001 1.519 0.568 0.265 0.667 0.333 N 1.008 Z: 14 14.819 2.013 1.037 0.731 1.000 0.692 CB 0.814 Z: 10 8.016 1.446 0.661 0.711 0.889 0.444 CB 1.034 7 residues pruned to eliminate duplicates Z: 6 4.069 1.741 0.191 0.441 0.800 0.400 CB 1.165 4 residues pruned to eliminate duplicates Z: 12 4.947 1.913 0.172 0.410 0.727 0.455 CB 1.005 Z: 13 6.673 1.784 0.720 0.544 0.667 0.333 CB 0.902 Z: 10 4.612 1.765 0.341 0.240 0.889 0.556 CB 0.987 Z: 12 9.982 1.803 0.405 0.753 0.818 0.727 O 1.159 12 residues pruned to eliminate duplicates Z: 14 14.438 1.918 0.327 0.826 1.000 0.769 CB 1.186 14 residues pruned to eliminate duplicates Z: 20 9.833 1.758 0.573 0.491 0.737 0.263 CB 1.117 20 residues pruned to eliminate duplicates Z: 6 5.932 1.723 0.731 0.679 0.800 0.600 CB 0.943 Z: 17 7.879 1.937 0.561 0.330 0.750 0.312 CB 1.047 36 residues pruned to eliminate duplicates Z: 11 11.621 1.814 0.903 0.590 0.800 0.200 CB 1.221 11 residues pruned to eliminate duplicates Z: 6 3.778 1.539 0.536 0.683 1.000 0.800 CB 0.604 6 residues pruned to eliminate duplicates Z: 7 4.098 1.485 0.754 0.403 0.667 0.333 CB 1.068 7 residues pruned to eliminate duplicates Z: 6 3.915 2.117 0.077 0.273 0.800 0.600 CB 1.242 5 residues pruned to eliminate duplicates Z: 39 13.620 1.861 0.354 0.392 0.895 0.474 CB 1.099 39 residues pruned to eliminate duplicates Z: 6 2.169 1.841 -0.219 0.473 0.600 0.400 CB 1.157 6 residues pruned to eliminate duplicates 7 1.705 1.409 0.172 0.143 0.667 0.333 CB 0.983 ? Z: 9 4.987 1.700 0.124 0.521 0.875 0.375 CB 1.033 10 residues pruned to eliminate duplicates Z: 7 7.770 2.010 0.184 0.698 1.000 0.833 CB 1.113 Z: 6 4.791 1.320 0.713 0.757 0.800 0.600 N 0.943 Z: 8 2.161 1.421 0.162 0.259 0.571 0.286 O 1.140 Z: 11 3.906 1.983 0.291 0.238 0.700 0.500 CB 0.934 11 residues pruned to eliminate duplicates Z: 7 6.999 1.832 0.212 0.812 0.833 0.500 O 1.177 Z: 10 6.891 2.148 0.242 0.536 0.889 0.667 CB 0.935 11 residues pruned to eliminate duplicates Z: 7 3.101 1.500 0.025 0.570 1.000 0.167 CB 0.770 Z: 47 19.101 1.941 0.514 0.466 0.870 0.370 CB 1.141 47 residues pruned to eliminate duplicates Z: 6 2.153 1.377 0.423 0.389 1.000 0.400 CB 0.553 Z: 6 4.291 1.443 0.473 0.433 1.000 0.600 N 0.967 Using tripeptides from previous cycle as seeds Z: 15 16.990 1.865 0.529 0.910 1.000 0.929 CB 1.129 15 residues pruned to eliminate duplicates Z: 11 5.168 1.846 0.693 0.458 0.500 0.400 CB 1.091 11 residues pruned to eliminate duplicates Z: 10 6.417 1.845 0.545 0.437 0.778 0.222 CB 1.030 10 residues pruned to eliminate duplicates Z: 15 11.310 1.932 0.526 0.527 0.786 0.500 CB 1.271 14 residues pruned to eliminate duplicates Z: 14 15.468 1.812 0.538 0.850 1.000 0.692 CB 1.140 14 residues pruned to eliminate duplicates Z: 21 13.089 1.771 0.510 0.622 0.800 0.550 CB 1.219 21 residues pruned to eliminate duplicates Z: 16 16.988 1.906 0.519 0.739 0.867 0.667 CB 1.410 16 residues pruned to eliminate duplicates Z: 14 15.639 1.924 0.497 0.714 0.923 0.769 CB 1.344 14 residues pruned to eliminate duplicates Z: 18 20.877 1.982 0.540 0.775 0.882 0.765 CB 1.474 18 residues pruned to eliminate duplicates Z: 13 11.900 1.877 0.514 0.809 0.833 0.750 CB 1.108 13 residues pruned to eliminate duplicates Z: 17 20.498 1.956 0.546 0.778 0.938 0.750 CB 1.414 16 residues pruned to eliminate duplicates Z: 13 12.097 1.825 0.458 0.764 0.917 0.667 CB 1.132 13 residues pruned to eliminate duplicates Z: 31 16.649 1.794 0.517 0.587 0.833 0.400 CB 1.233 22 residues pruned to eliminate duplicates Z: 17 17.547 2.037 0.764 0.718 0.875 0.438 CB 1.145 17 residues pruned to eliminate duplicates Z: 19 22.088 1.961 0.738 0.814 0.889 0.778 CB 1.308 19 residues pruned to eliminate duplicates Z: 19 20.881 1.968 0.556 0.718 1.000 0.667 CB 1.319 19 residues pruned to eliminate duplicates Z: 6 3.547 1.646 0.788 0.261 0.600 0.400 CB 1.180 5 residues pruned to eliminate duplicates Z: 7 2.882 1.476 -0.060 0.352 0.833 0.333 CB 1.194 Z: 6 4.490 1.554 0.184 0.346 1.000 0.600 CA 1.291 6 residues pruned to eliminate duplicates Z: 7 9.941 1.527 0.582 0.794 1.000 0.667 CB 1.298 5 residues pruned to eliminate duplicates Z: 9 13.184 1.510 0.765 0.847 1.000 0.875 N 1.299 9 residues pruned to eliminate duplicates Z: 10 12.904 1.611 0.687 0.842 1.000 0.889 CB 1.179 11 residues pruned to eliminate duplicates Z: 9 8.080 1.521 0.378 0.859 1.000 0.875 CB 1.003 9 residues pruned to eliminate duplicates 6 1.670 1.664 0.048 0.452 0.800 0.200 CB 0.562 ? Z: 7 2.138 1.967 0.280 0.201 0.500 0.167 CB 0.989 7 residues pruned to eliminate duplicates Z: 19 5.254 1.920 0.071 0.295 0.778 0.222 CB 0.974 19 residues pruned to eliminate duplicates Z: 20 7.639 1.873 0.323 0.441 0.895 0.421 CB 0.840 20 residues pruned to eliminate duplicates Z: 18 6.803 1.881 0.290 0.436 0.824 0.294 CB 0.882 18 residues pruned to eliminate duplicates Z: 15 4.795 1.920 -0.012 0.333 0.786 0.357 CB 1.033 15 residues pruned to eliminate duplicates Z: 21 8.541 1.872 0.271 0.437 0.800 0.400 CB 1.070 21 residues pruned to eliminate duplicates Z: 13 6.453 1.911 0.250 0.432 0.833 0.417 CB 1.004 13 residues pruned to eliminate duplicates Z: 15 7.865 1.980 0.211 0.410 0.929 0.429 CB 1.037 15 residues pruned to eliminate duplicates Z: 35 15.374 2.022 0.226 0.500 0.912 0.529 CB 1.167 35 residues pruned to eliminate duplicates Z: 38 9.999 1.864 0.324 0.342 0.838 0.595 CB 0.944 38 residues pruned to eliminate duplicates Z: 30 11.643 1.948 0.323 0.469 0.828 0.621 CB 1.046 30 residues pruned to eliminate duplicates Z: 19 9.983 1.895 0.277 0.450 0.833 0.611 CB 1.228 19 residues pruned to eliminate duplicates Z: 35 15.378 1.944 0.313 0.512 0.794 0.500 CB 1.286 35 residues pruned to eliminate duplicates Z: 24 12.686 2.041 0.262 0.422 0.870 0.522 CB 1.280 24 residues pruned to eliminate duplicates Z: 25 13.820 2.021 0.333 0.484 0.833 0.458 CB 1.278 25 residues pruned to eliminate duplicates Z: 19 11.316 2.071 0.429 0.418 0.889 0.667 CB 1.105 19 residues pruned to eliminate duplicates Z: 20 10.363 1.970 0.474 0.431 0.789 0.526 CB 1.114 20 residues pruned to eliminate duplicates Z: 26 12.118 2.007 0.259 0.431 0.880 0.520 CB 1.171 26 residues pruned to eliminate duplicates Z: 19 10.946 2.058 0.267 0.406 0.944 0.667 CB 1.156 19 residues pruned to eliminate duplicates Z: 27 19.003 2.060 0.448 0.622 0.923 0.654 CB 1.207 27 residues pruned to eliminate duplicates Z: 34 11.074 1.932 0.163 0.427 0.848 0.364 CB 1.091 34 residues pruned to eliminate duplicates Z: 27 13.400 2.055 0.219 0.488 0.923 0.538 CB 1.149 27 residues pruned to eliminate duplicates Z: 32 15.971 2.059 0.336 0.532 0.903 0.581 CB 1.119 32 residues pruned to eliminate duplicates Z: 33 20.538 2.070 0.461 0.625 0.906 0.562 CB 1.177 33 residues pruned to eliminate duplicates Z: 30 23.879 2.087 0.479 0.656 1.000 0.690 CB 1.243 30 residues pruned to eliminate duplicates Z: 18 23.829 2.179 0.577 0.659 0.941 0.706 CB 1.543 18 residues pruned to eliminate duplicates Z: 12 19.776 2.104 0.544 0.888 1.000 0.818 CB 1.322 12 residues pruned to eliminate duplicates Z: 12 19.008 2.164 0.652 0.841 0.818 0.636 CB 1.461 12 residues pruned to eliminate duplicates Z: 41 20.813 2.013 0.460 0.553 0.900 0.525 CB 1.182 41 residues pruned to eliminate duplicates Z: 13 15.939 2.149 0.542 0.730 0.750 0.500 CB 1.505 13 residues pruned to eliminate duplicates Z: 13 15.800 2.074 0.542 0.731 0.750 0.333 N 1.545 13 residues pruned to eliminate duplicates Z: 38 19.160 2.032 0.411 0.536 0.865 0.432 CB 1.226 38 residues pruned to eliminate duplicates Z: 40 16.678 1.986 0.520 0.506 0.821 0.462 CB 1.072 40 residues pruned to eliminate duplicates Z: 14 21.925 2.137 0.798 0.828 0.769 0.538 N 1.550 14 residues pruned to eliminate duplicates Z: 8 5.022 1.950 0.071 0.498 0.714 0.286 CB 1.275 5 residues pruned to eliminate duplicates Z: 6 4.179 1.486 0.607 0.328 0.800 0.600 C 1.181 2 residues pruned to eliminate duplicates Z: 6 4.643 1.672 0.522 0.340 1.000 0.600 CB 0.972 6 residues pruned to eliminate duplicates Z: 6 5.564 2.003 0.200 0.372 0.800 0.400 N 1.483 6 residues pruned to eliminate duplicates Z: 22 9.647 2.036 0.224 0.400 0.714 0.333 CB 1.314 22 residues pruned to eliminate duplicates Z: 21 11.508 2.072 0.340 0.450 0.750 0.350 CB 1.302 17 residues pruned to eliminate duplicates Z: 6 7.196 1.530 0.756 0.485 1.000 0.600 CA 1.215 6 residues pruned to eliminate duplicates Z: 20 9.755 1.991 0.325 0.396 0.737 0.526 CB 1.285 24 residues pruned to eliminate duplicates Z: 6 4.168 1.566 0.353 0.458 0.800 0.600 CB 1.148 6 residues pruned to eliminate duplicates Z: 17 14.037 2.002 0.606 0.475 0.812 0.438 CB 1.378 16 residues pruned to eliminate duplicates Z: 7 6.223 1.445 0.705 0.410 1.000 0.333 CB 1.133 7 residues pruned to eliminate duplicates Z: 17 11.349 2.038 0.431 0.481 0.812 0.562 CB 1.221 17 residues pruned to eliminate duplicates Z: 14 12.756 2.107 0.483 0.540 0.923 0.769 CB 1.179 14 residues pruned to eliminate duplicates Z: 17 13.571 2.090 0.382 0.526 0.875 0.438 CB 1.308 17 residues pruned to eliminate duplicates Z: 16 11.281 2.090 0.171 0.553 0.867 0.600 CB 1.304 16 residues pruned to eliminate duplicates Z: 16 11.612 2.098 0.292 0.520 0.867 0.667 CB 1.251 16 residues pruned to eliminate duplicates Z: 15 12.989 2.070 0.301 0.577 0.929 0.643 CB 1.288 15 residues pruned to eliminate duplicates Z: 18 12.391 1.947 0.280 0.575 0.941 0.706 CB 1.192 18 residues pruned to eliminate duplicates Z: 17 11.595 1.953 0.379 0.578 0.875 0.625 CB 1.141 17 residues pruned to eliminate duplicates Z: 10 7.664 1.843 0.576 0.465 0.667 0.556 CB 1.367 22 residues pruned to eliminate duplicates Z: 9 10.086 1.774 0.589 0.750 0.750 0.750 CB 1.349 9 residues pruned to eliminate duplicates Z: 21 14.653 2.031 0.553 0.605 0.800 0.600 CB 1.176 21 residues pruned to eliminate duplicates Z: 16 5.015 1.965 0.108 0.244 0.800 0.533 CB 0.999 14 residues pruned to eliminate duplicates Z: 7 9.624 2.091 0.510 0.810 0.833 0.667 CB 1.139 7 residues pruned to eliminate duplicates Z: 10 8.306 1.935 0.364 0.582 0.778 0.556 CB 1.247 14 residues pruned to eliminate duplicates Z: 8 9.328 1.830 0.749 0.757 0.857 0.571 CB 1.022 12 residues pruned to eliminate duplicates Z: 6 9.700 2.079 0.586 0.820 0.800 0.800 CB 1.246 7 residues pruned to eliminate duplicates Z: 9 8.258 1.693 0.590 0.706 0.750 0.500 CB 1.199 9 residues pruned to eliminate duplicates Z: 7 6.974 1.746 0.662 0.442 0.833 0.333 CB 1.251 5 residues pruned to eliminate duplicates 143 residues left after pruning, divided into chains as follows: A: 6 B: 42 C: 6 D: 18 E: 7 F: 7 G: 8 H: 6 I: 13 J: 30 CC for partial structure against native data = 20.26 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.649, Connect. = 0.700 for dens.mod. cycle 1 = 0.300, Contrast = 0.749, Connect. = 0.729 for dens.mod. cycle 2 = 0.300, Contrast = 0.850, Connect. = 0.755 for dens.mod. cycle 3 = 0.300, Contrast = 0.855, Connect. = 0.758 for dens.mod. cycle 4 = 0.300, Contrast = 0.860, Connect. = 0.760 for dens.mod. cycle 5 = 0.300, Contrast = 0.856, Connect. = 0.761 for dens.mod. cycle 6 = 0.300, Contrast = 0.855, Connect. = 0.762 for dens.mod. cycle 7 = 0.300, Contrast = 0.850, Connect. = 0.763 for dens.mod. cycle 8 = 0.300, Contrast = 0.849, Connect. = 0.763 for dens.mod. cycle 9 = 0.300, Contrast = 0.846, Connect. = 0.764 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 860 peaks > 0.5 sigma used to seed fragment search Space for about 562 unique residues taking solvent into account 187 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 14.257 1.911 0.672 0.800 0.923 0.538 CB 1.032 B: 16 13.842 2.040 0.448 0.574 1.000 0.533 CB 1.126 C: 22 11.229 1.831 0.366 0.445 0.905 0.381 CB 1.145 16 residues pruned to eliminate duplicates D: 8 6.371 1.915 0.338 0.402 0.857 0.714 CB 1.216 E: 16 22.024 2.024 0.518 0.883 1.000 0.800 CB 1.338 13 residues pruned to eliminate duplicates F: 6 12.101 2.029 0.531 0.842 1.000 0.600 CB 1.298 G: 18 12.588 1.880 0.373 0.505 0.941 0.471 CB 1.249 22 residues pruned to eliminate duplicates H: 6 4.411 1.844 0.268 0.467 0.800 0.800 CB 1.091 I: 7 4.676 1.817 0.240 0.447 0.833 0.333 CB 1.073 J: 8 3.420 1.587 0.361 0.316 0.714 0.286 CB 1.026 K: 20 17.307 1.980 0.728 0.664 0.789 0.474 CB 1.263 L: 11 12.190 1.657 0.569 0.756 1.000 0.800 CB 1.181 M: 18 12.394 1.893 0.365 0.540 0.824 0.588 CB 1.357 18 residues pruned to eliminate duplicates N: 8 5.154 1.677 0.647 0.536 0.714 0.429 CB 0.953 8 residues pruned to eliminate duplicates O: 10 8.523 1.771 0.399 0.504 1.000 0.333 CB 1.142 10 residues pruned to eliminate duplicates P: 6 3.566 1.528 0.590 0.689 0.600 0.400 CB 0.920 Q: 9 12.239 1.755 0.457 0.891 1.000 0.875 CB 1.216 9 residues pruned to eliminate duplicates R: 7 5.294 1.775 0.074 0.609 1.000 0.667 CB 1.021 S: 11 14.491 1.988 0.439 0.905 1.000 0.800 CB 1.141 11 residues pruned to eliminate duplicates T: 12 11.707 1.767 0.473 0.830 1.000 0.727 CB 1.020 8 residues pruned to eliminate duplicates U: 9 9.234 1.787 0.272 0.769 0.875 0.625 CB 1.293 9 residues pruned to eliminate duplicates 6 1.870 1.797 0.559 0.667 0.800 0.600 CB 0.320 ? V: 10 5.090 1.725 0.328 0.320 0.667 0.333 CB 1.356 W: 10 12.473 2.080 0.424 0.772 0.889 0.778 CB 1.242 10 residues pruned to eliminate duplicates X: 16 7.076 1.801 0.349 0.500 0.867 0.600 CB 0.868 Y: 11 14.597 1.941 0.401 0.881 1.000 0.800 CB 1.230 12 residues pruned to eliminate duplicates Z: 9 5.382 1.922 -0.019 0.463 1.000 0.500 CB 1.047 Z: 8 12.917 1.937 0.349 0.849 1.000 0.857 CB 1.385 8 residues pruned to eliminate duplicates Z: 6 3.337 1.711 0.666 0.299 0.800 0.800 CB 0.819 Z: 10 4.197 1.860 0.054 0.602 0.778 0.667 CB 0.832 Z: 10 5.637 1.827 0.284 0.231 0.889 0.556 CB 1.233 Z: 11 15.258 1.992 0.294 0.889 1.000 1.000 CB 1.348 11 residues pruned to eliminate duplicates Z: 8 2.936 1.620 -0.002 0.343 0.857 0.571 CB 0.950 8 residues pruned to eliminate duplicates Z: 9 8.213 1.841 0.489 0.552 0.875 0.625 CB 1.150 Z: 12 9.979 2.037 0.756 0.744 0.909 0.818 CB 0.744 Z: 15 6.649 1.646 0.221 0.452 0.857 0.714 N 1.083 6 residues pruned to eliminate duplicates Z: 8 7.487 1.981 -0.028 0.843 1.000 1.000 CB 1.094 8 residues pruned to eliminate duplicates Z: 6 4.669 1.844 0.399 0.601 0.800 0.400 O 0.919 6 residues pruned to eliminate duplicates Z: 6 2.833 1.700 0.375 0.298 0.800 0.400 O 0.849 Z: 16 11.996 2.013 0.595 0.371 0.867 0.600 CB 1.278 16 residues pruned to eliminate duplicates Z: 12 5.484 2.143 0.028 0.433 0.727 0.636 CB 1.106 Z: 9 11.655 1.887 0.541 0.873 1.000 0.750 CB 1.032 9 residues pruned to eliminate duplicates Z: 17 25.495 2.037 0.626 0.852 0.938 0.875 CB 1.519 17 residues pruned to eliminate duplicates Z: 13 14.945 2.054 0.358 0.847 0.917 0.750 CB 1.252 13 residues pruned to eliminate duplicates Z: 8 3.274 1.735 0.265 0.301 0.571 0.286 CB 1.233 Z: 14 11.613 1.668 0.319 0.905 1.000 1.000 CB 1.042 13 residues pruned to eliminate duplicates Z: 6 4.981 1.766 0.268 0.707 1.000 0.800 CB 0.824 Z: 17 9.963 1.844 0.550 0.519 0.875 0.500 CB 0.977 40 residues pruned to eliminate duplicates Z: 7 3.515 1.862 0.518 0.220 0.667 0.500 CB 1.058 7 residues pruned to eliminate duplicates Z: 6 3.055 1.598 0.731 0.268 0.600 0.400 CB 1.072 6 residues pruned to eliminate duplicates Z: 29 12.157 1.944 0.275 0.405 0.929 0.429 CB 1.104 10 residues pruned to eliminate duplicates Z: 17 10.679 1.760 0.579 0.490 0.875 0.500 CB 1.109 21 residues pruned to eliminate duplicates Z: 19 5.805 1.906 0.123 0.333 0.778 0.389 CB 0.987 13 residues pruned to eliminate duplicates Z: 7 4.020 1.456 0.571 0.280 1.000 0.500 N 0.919 Z: 6 3.772 1.700 0.352 0.197 0.800 0.200 O 1.315 Z: 15 5.019 1.985 0.066 0.355 0.929 0.500 CB 0.798 15 residues pruned to eliminate duplicates Z: 6 4.386 1.656 0.530 0.710 0.600 0.400 CB 1.066 5 residues pruned to eliminate duplicates Z: 8 5.505 1.916 0.627 0.848 0.857 0.857 CB 0.578 8 residues pruned to eliminate duplicates Z: 42 17.340 1.943 0.165 0.571 0.951 0.512 CB 1.174 42 residues pruned to eliminate duplicates Z: 12 11.333 1.976 0.834 0.743 0.909 0.545 CB 0.834 12 residues pruned to eliminate duplicates Z: 14 13.415 1.730 0.663 0.624 0.846 0.462 CB 1.360 14 residues pruned to eliminate duplicates Z: 7 2.939 1.648 0.142 0.237 0.833 0.500 O 1.038 Z: 6 6.342 2.140 0.454 0.656 0.800 0.600 CB 0.986 Z: 12 14.722 2.040 0.579 0.815 0.909 0.545 CB 1.153 12 residues pruned to eliminate duplicates Z: 6 2.925 1.395 0.478 0.435 0.600 0.400 O 1.131 Z: 8 9.838 1.665 0.503 0.758 0.857 0.857 CB 1.377 8 residues pruned to eliminate duplicates Z: 6 3.728 1.649 -0.150 0.706 0.800 0.600 N 1.232 Z: 13 4.752 1.517 0.402 0.262 0.833 0.500 CB 1.016 13 residues pruned to eliminate duplicates Z: 15 7.600 1.806 0.850 0.843 0.929 0.786 CB 0.488 13 residues pruned to eliminate duplicates Z: 13 6.685 2.066 -0.064 0.471 0.917 0.583 CB 1.120 12 residues pruned to eliminate duplicates Z: 9 5.529 2.143 0.194 0.462 0.875 0.625 CB 0.908 11 residues pruned to eliminate duplicates Z: 6 3.259 2.124 -0.210 0.323 0.800 0.400 CB 1.320 6 residues pruned to eliminate duplicates Z: 7 4.017 1.772 0.256 0.325 0.833 0.667 CB 1.073 7 residues pruned to eliminate duplicates Z: 12 6.999 1.904 0.334 0.433 0.636 0.545 O 1.398 12 residues pruned to eliminate duplicates Z: 9 3.859 1.956 -0.128 0.574 0.750 0.750 CB 0.993 Z: 19 13.214 1.963 0.503 0.685 0.889 0.722 CB 1.002 19 residues pruned to eliminate duplicates Z: 23 17.158 1.947 0.725 0.612 0.864 0.500 CB 1.135 23 residues pruned to eliminate duplicates Z: 8 3.268 1.539 0.256 0.344 0.857 0.429 CB 0.882 Z: 18 15.446 1.940 0.641 0.718 0.882 0.529 CB 1.095 18 residues pruned to eliminate duplicates Z: 14 9.851 1.961 0.813 0.733 1.000 0.615 CB 0.623 12 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 4.310 1.829 0.639 0.303 0.625 0.625 CB 1.012 9 residues pruned to eliminate duplicates Z: 10 6.180 1.789 0.484 0.482 0.667 0.333 CB 1.186 7 residues pruned to eliminate duplicates 6 1.882 1.810 0.095 0.256 0.600 0.400 CB 0.936 ? Z: 6 4.507 1.620 0.472 0.322 1.000 0.400 N 1.028 6 residues pruned to eliminate duplicates Z: 9 6.736 2.004 0.090 0.453 0.875 0.500 CB 1.308 9 residues pruned to eliminate duplicates Z: 13 4.826 1.912 -0.103 0.385 0.917 0.250 CB 1.001 13 residues pruned to eliminate duplicates Z: 30 20.105 2.061 0.296 0.643 1.000 0.759 CB 1.223 30 residues pruned to eliminate duplicates Z: 21 11.949 1.981 0.292 0.460 0.950 0.600 CB 1.145 21 residues pruned to eliminate duplicates Z: 31 17.920 1.890 0.722 0.394 0.800 0.500 CB 1.406 31 residues pruned to eliminate duplicates Z: 32 16.000 1.938 0.503 0.474 0.839 0.419 CB 1.208 32 residues pruned to eliminate duplicates Z: 14 12.701 2.052 0.331 0.555 1.000 0.692 CB 1.222 14 residues pruned to eliminate duplicates Z: 23 18.469 2.034 0.515 0.512 0.909 0.545 CB 1.389 23 residues pruned to eliminate duplicates Z: 32 12.729 1.985 0.267 0.378 0.903 0.484 CB 1.147 32 residues pruned to eliminate duplicates Z: 32 17.097 2.002 0.421 0.527 0.871 0.613 CB 1.207 32 residues pruned to eliminate duplicates Z: 23 16.868 2.016 0.418 0.550 0.955 0.591 CB 1.256 23 residues pruned to eliminate duplicates Z: 30 14.853 1.964 0.404 0.492 0.897 0.586 CB 1.124 30 residues pruned to eliminate duplicates Z: 29 19.193 1.991 0.521 0.545 0.929 0.571 CB 1.235 29 residues pruned to eliminate duplicates Z: 30 18.877 2.016 0.388 0.551 0.897 0.586 CB 1.330 30 residues pruned to eliminate duplicates Z: 29 22.940 2.044 0.437 0.692 0.929 0.679 CB 1.334 29 residues pruned to eliminate duplicates Z: 30 23.922 2.088 0.347 0.725 1.000 0.793 CB 1.289 30 residues pruned to eliminate duplicates Z: 15 15.260 2.036 0.422 0.772 0.857 0.786 CB 1.292 15 residues pruned to eliminate duplicates Z: 28 22.669 2.094 0.449 0.673 0.963 0.741 CB 1.273 28 residues pruned to eliminate duplicates Z: 13 20.252 2.109 0.800 0.799 0.917 0.500 CB 1.293 13 residues pruned to eliminate duplicates Z: 12 25.933 2.199 0.795 0.832 1.000 0.545 CB 1.488 12 residues pruned to eliminate duplicates Z: 13 15.160 2.041 0.577 0.865 0.833 0.667 CB 1.195 13 residues pruned to eliminate duplicates Z: 30 21.124 2.048 0.519 0.640 0.966 0.655 CB 1.145 30 residues pruned to eliminate duplicates Z: 24 18.352 2.046 0.571 0.622 0.826 0.522 CB 1.285 24 residues pruned to eliminate duplicates Z: 19 12.848 2.011 0.451 0.499 0.778 0.556 CB 1.335 19 residues pruned to eliminate duplicates Z: 12 15.634 2.145 0.649 0.814 0.727 0.455 CB 1.395 12 residues pruned to eliminate duplicates Z: 19 16.055 2.009 0.492 0.653 0.833 0.389 CB 1.314 19 residues pruned to eliminate duplicates Z: 12 22.755 2.160 0.894 0.749 0.909 0.636 CB 1.476 12 residues pruned to eliminate duplicates Z: 7 4.098 1.661 0.511 0.422 0.833 0.500 CB 0.867 6 residues pruned to eliminate duplicates Z: 8 4.455 1.608 0.127 0.723 0.857 0.571 CB 0.886 8 residues pruned to eliminate duplicates Z: 7 4.136 1.858 0.644 0.406 0.667 0.167 CB 0.916 7 residues pruned to eliminate duplicates Z: 12 4.165 1.752 0.338 0.503 0.636 0.364 CB 0.839 8 residues pruned to eliminate duplicates Z: 15 16.987 1.944 0.383 0.832 0.929 0.643 CB 1.365 15 residues pruned to eliminate duplicates Z: 10 10.435 1.870 0.610 0.595 0.778 0.556 CB 1.356 10 residues pruned to eliminate duplicates Z: 10 13.516 2.075 0.427 0.782 0.889 0.667 CB 1.336 10 residues pruned to eliminate duplicates Z: 17 17.547 2.012 0.494 0.747 0.938 0.812 CB 1.249 17 residues pruned to eliminate duplicates Z: 16 18.336 1.893 0.490 0.781 1.000 0.933 CB 1.310 16 residues pruned to eliminate duplicates Z: 16 18.334 2.050 0.380 0.728 1.000 0.867 CB 1.362 16 residues pruned to eliminate duplicates Z: 16 17.264 2.049 0.414 0.689 1.000 0.733 CB 1.294 16 residues pruned to eliminate duplicates Z: 17 18.068 2.000 0.638 0.689 0.938 0.750 CB 1.237 17 residues pruned to eliminate duplicates Z: 19 16.650 1.967 0.503 0.751 0.833 0.778 CB 1.273 19 residues pruned to eliminate duplicates Z: 14 16.624 2.125 0.466 0.705 0.923 0.846 CB 1.331 14 residues pruned to eliminate duplicates Z: 18 12.535 1.980 0.433 0.561 0.765 0.647 CB 1.320 18 residues pruned to eliminate duplicates Z: 17 19.387 2.042 0.747 0.713 0.875 0.812 CB 1.279 17 residues pruned to eliminate duplicates Z: 21 14.514 1.873 0.736 0.616 0.800 0.600 CB 1.119 23 residues pruned to eliminate duplicates Z: 17 15.723 1.888 0.802 0.694 1.000 0.688 CB 0.967 17 residues pruned to eliminate duplicates Z: 22 15.765 1.956 0.600 0.689 0.857 0.524 CB 1.078 16 residues pruned to eliminate duplicates Z: 6 3.712 1.699 -0.154 0.345 1.000 0.400 CB 1.368 5 residues pruned to eliminate duplicates Z: 9 14.715 1.820 0.780 0.865 1.000 0.875 CB 1.176 10 residues pruned to eliminate duplicates Z: 12 15.135 1.601 0.814 0.837 1.000 0.909 N 1.176 12 residues pruned to eliminate duplicates Z: 10 10.448 1.837 0.417 0.641 0.778 0.667 CB 1.508 10 residues pruned to eliminate duplicates Z: 9 8.958 1.920 0.361 0.650 0.750 0.625 CB 1.406 9 residues pruned to eliminate duplicates Z: 10 10.253 1.810 0.476 0.778 0.889 0.556 CB 1.127 10 residues pruned to eliminate duplicates Z: 11 11.688 1.816 0.399 0.775 1.000 0.600 CB 1.140 11 residues pruned to eliminate duplicates Z: 8 6.876 1.850 0.445 0.470 0.857 0.571 CB 1.170 Z: 6 4.774 1.679 0.625 0.354 0.800 0.600 N 1.145 6 residues pruned to eliminate duplicates Z: 26 11.132 1.940 0.526 0.457 0.760 0.480 CB 1.034 25 residues pruned to eliminate duplicates Z: 13 14.336 1.919 0.622 0.714 0.917 0.583 CB 1.195 15 residues pruned to eliminate duplicates Z: 13 12.743 1.863 0.535 0.785 1.000 0.583 CB 1.001 13 residues pruned to eliminate duplicates Z: 16 13.979 2.037 0.347 0.560 0.867 0.400 CB 1.431 16 residues pruned to eliminate duplicates Z: 18 16.343 2.049 0.499 0.498 0.882 0.529 CB 1.465 20 residues pruned to eliminate duplicates Z: 13 14.740 1.786 0.481 0.845 0.917 0.667 CB 1.304 9 residues pruned to eliminate duplicates Z: 12 13.306 1.864 0.356 0.824 0.818 0.545 CB 1.465 12 residues pruned to eliminate duplicates Z: 19 10.889 1.929 0.492 0.502 0.833 0.611 CB 1.069 14 residues pruned to eliminate duplicates Z: 13 13.137 1.778 0.447 0.868 0.917 0.833 CB 1.176 13 residues pruned to eliminate duplicates Z: 33 14.998 1.937 0.433 0.532 0.875 0.625 CB 1.058 33 residues pruned to eliminate duplicates Z: 11 6.108 1.894 0.081 0.517 0.800 0.600 CB 1.159 11 residues pruned to eliminate duplicates Z: 22 12.700 1.968 0.195 0.538 0.952 0.714 CB 1.192 22 residues pruned to eliminate duplicates Z: 12 10.219 1.828 0.348 0.678 1.000 0.818 CB 1.062 12 residues pruned to eliminate duplicates Z: 13 7.530 1.932 0.452 0.535 0.833 0.750 CB 0.898 28 residues pruned to eliminate duplicates Z: 9 11.039 1.844 0.507 0.679 1.000 0.500 CB 1.191 9 residues pruned to eliminate duplicates Z: 6 8.858 2.059 0.511 0.766 0.800 0.800 CB 1.258 6 residues pruned to eliminate duplicates Z: 11 5.982 1.971 0.346 0.569 0.800 0.500 CB 0.834 11 residues pruned to eliminate duplicates Z: 7 4.648 1.964 0.619 0.618 0.667 0.333 CB 0.801 7 residues pruned to eliminate duplicates Z: 32 18.032 1.966 0.455 0.573 0.903 0.613 CB 1.168 32 residues pruned to eliminate duplicates Z: 8 8.468 1.736 0.603 0.481 0.857 0.571 CB 1.368 8 residues pruned to eliminate duplicates 138 residues left after pruning, divided into chains as follows: A: 6 B: 8 C: 42 D: 11 E: 18 F: 8 G: 7 H: 38 CC for partial structure against native data = 18.55 % ------------------------------------------------------------------------------ Global autotracing cycle 5 = 0.300, Contrast = 0.686, Connect. = 0.696 for dens.mod. cycle 1 = 0.300, Contrast = 0.800, Connect. = 0.727 for dens.mod. cycle 2 = 0.300, Contrast = 0.872, Connect. = 0.752 for dens.mod. cycle 3 = 0.300, Contrast = 0.867, Connect. = 0.754 for dens.mod. cycle 4 = 0.300, Contrast = 0.863, Connect. = 0.755 for dens.mod. cycle 5 = 0.300, Contrast = 0.856, Connect. = 0.757 for dens.mod. cycle 6 = 0.300, Contrast = 0.852, Connect. = 0.758 for dens.mod. cycle 7 = 0.300, Contrast = 0.847, Connect. = 0.759 for dens.mod. cycle 8 = 0.300, Contrast = 0.844, Connect. = 0.760 for dens.mod. cycle 9 = 0.300, Contrast = 0.839, Connect. = 0.761 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 876 peaks > 0.5 sigma used to seed fragment search Space for about 562 unique residues taking solvent into account 196 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 20.043 2.212 0.270 0.932 1.000 1.000 O 1.576 B: 6 3.724 1.718 0.065 0.355 0.800 0.600 N 1.330 C: 10 5.807 1.773 0.545 0.395 0.778 0.667 CB 1.016 D: 13 16.308 2.235 0.684 0.730 0.750 0.583 CB 1.357 9 residues pruned to eliminate duplicates E: 10 7.967 1.861 0.864 0.442 0.889 0.444 CB 0.914 F: 16 20.798 2.027 0.577 0.863 0.933 0.600 CB 1.321 26 residues pruned to eliminate duplicates G: 6 3.793 1.834 -0.021 0.490 0.800 0.400 N 1.193 H: 6 2.186 1.733 0.082 0.289 0.600 0.400 N 1.101 6 residues pruned to eliminate duplicates I: 8 13.274 1.957 0.601 0.838 1.000 0.857 CB 1.196 8 residues pruned to eliminate duplicates J: 9 10.692 1.774 0.712 0.796 0.875 0.500 CB 1.098 K: 12 10.104 2.152 0.838 0.907 0.909 0.909 CB 0.602 L: 13 7.299 1.771 0.191 0.456 0.750 0.417 CB 1.393 M: 8 2.601 1.747 0.163 0.210 0.571 0.286 CB 1.194 N: 14 8.833 1.836 0.367 0.683 0.846 0.615 CB 0.975 9 residues pruned to eliminate duplicates O: 7 8.563 1.967 0.533 0.484 0.833 0.500 CB 1.414 P: 12 5.152 1.690 0.439 0.491 0.636 0.545 N 1.013 12 residues pruned to eliminate duplicates 8 1.829 1.639 0.438 0.387 0.714 0.429 CB 0.463 ? Q: 13 20.378 2.196 0.326 0.892 0.917 0.917 CB 1.583 13 residues pruned to eliminate duplicates R: 9 7.313 1.705 0.290 0.481 0.875 0.375 N 1.371 S: 10 5.535 1.976 0.359 0.849 0.889 0.556 CB 0.573 9 residues pruned to eliminate duplicates T: 11 8.783 1.490 0.615 0.766 0.900 0.700 CB 1.013 U: 13 7.226 1.880 0.160 0.459 0.917 0.500 CB 1.088 10 residues pruned to eliminate duplicates V: 7 11.204 1.991 0.715 0.572 0.833 0.833 CB 1.500 12 residues pruned to eliminate duplicates W: 8 5.160 1.814 0.177 0.589 0.857 0.857 CB 0.979 8 residues pruned to eliminate duplicates X: 6 4.833 1.990 0.212 0.525 0.800 0.600 CB 1.093 Y: 9 3.209 1.999 0.117 0.334 0.625 0.375 CB 0.974 Z: 8 4.659 1.438 0.616 0.697 0.714 0.571 N 0.886 Z: 9 6.345 1.663 0.317 0.567 0.750 0.375 N 1.280 Z: 7 3.359 1.769 0.370 0.329 0.667 0.333 CB 1.023 7 residues pruned to eliminate duplicates Z: 9 13.612 1.741 0.644 0.831 1.000 0.625 CB 1.264 8 residues pruned to eliminate duplicates Z: 9 8.043 1.819 0.565 0.426 0.875 0.500 CB 1.233 Z: 6 2.430 1.373 0.317 0.267 0.800 0.400 N 0.980 Z: 12 7.296 2.112 0.217 0.770 1.000 0.818 CB 0.674 12 residues pruned to eliminate duplicates Z: 6 4.602 2.048 0.283 0.417 0.600 0.200 CB 1.423 6 residues pruned to eliminate duplicates Z: 8 9.361 2.106 0.611 0.564 0.857 0.714 CB 1.143 8 residues pruned to eliminate duplicates Z: 7 2.565 1.622 0.427 0.292 0.500 0.500 CB 1.144 Z: 7 4.029 1.595 0.623 0.532 0.667 0.667 CB 0.924 Z: 6 4.425 1.708 0.249 0.343 1.000 0.400 N 1.101 Z: 13 17.892 1.924 0.525 0.775 0.917 0.750 CB 1.506 12 residues pruned to eliminate duplicates Z: 8 2.251 1.526 0.518 0.208 0.571 0.286 O 0.908 Z: 6 2.769 1.821 -0.017 0.406 0.800 0.600 CB 0.955 Z: 7 4.499 1.527 1.041 0.377 0.667 0.500 CB 1.009 Z: 7 5.130 1.510 0.348 0.719 0.833 0.500 CB 1.013 Z: 12 10.495 1.991 0.186 0.540 1.000 0.727 CB 1.288 13 residues pruned to eliminate duplicates Z: 8 4.335 1.491 0.561 0.318 0.714 0.429 N 1.205 Z: 7 2.403 1.718 0.234 0.131 0.667 0.167 CB 1.100 6 residues pruned to eliminate duplicates Z: 11 3.778 1.678 0.503 0.271 0.700 0.400 CB 0.878 11 residues pruned to eliminate duplicates Z: 8 7.971 1.949 0.682 0.544 0.857 0.571 CB 1.027 Z: 10 8.493 1.764 0.245 0.758 0.889 0.667 O 1.154 10 residues pruned to eliminate duplicates Z: 8 5.774 1.828 0.392 0.679 0.857 0.714 CB 0.849 8 residues pruned to eliminate duplicates Z: 7 4.578 1.989 0.403 0.417 0.667 0.333 CB 1.095 7 residues pruned to eliminate duplicates Z: 21 7.804 1.788 0.365 0.395 0.850 0.600 CB 0.940 6 residues pruned to eliminate duplicates Z: 6 3.491 1.378 0.496 0.399 0.800 0.800 C 1.053 Z: 10 5.203 1.774 0.221 0.494 0.889 0.556 CB 0.906 Z: 11 18.503 2.113 0.706 0.699 0.800 0.600 CB 1.691 11 residues pruned to eliminate duplicates Z: 13 5.564 1.681 0.349 0.358 0.750 0.500 N 1.100 13 residues pruned to eliminate duplicates Z: 6 5.809 1.492 0.789 0.569 0.800 0.600 N 1.138 Z: 6 3.315 1.833 0.194 0.381 1.000 0.600 CB 0.769 Z: 8 4.054 1.642 0.014 0.650 1.000 0.571 CB 0.800 8 residues pruned to eliminate duplicates Z: 6 2.166 1.526 0.469 0.100 0.600 0.000 O 1.201 Z: 11 5.981 1.565 0.658 0.373 0.800 0.500 CB 1.043 Z: 16 10.552 1.919 0.613 0.591 0.867 0.467 CB 0.931 10 residues pruned to eliminate duplicates Z: 9 7.003 1.708 1.000 0.768 1.000 0.625 CB 0.572 12 residues pruned to eliminate duplicates 6 1.805 1.486 -0.009 0.430 0.600 0.600 N 0.982 ? Z: 12 9.970 1.895 0.643 0.636 1.000 0.545 CB 0.850 12 residues pruned to eliminate duplicates Z: 7 4.805 1.597 0.911 0.319 0.667 0.500 CB 1.177 Z: 10 7.470 1.724 0.967 0.703 0.889 0.889 CB 0.686 10 residues pruned to eliminate duplicates Z: 10 3.829 1.450 0.380 0.249 0.778 0.333 CB 1.095 Z: 6 2.136 1.450 0.085 0.427 0.600 0.600 CB 1.092 Using tripeptides from previous cycle as seeds Z: 6 7.507 1.887 0.354 0.263 1.000 0.400 N 1.723 7 1.868 1.857 0.374 0.181 0.667 0.333 CB 0.659 ? Z: 6 2.229 1.332 0.135 0.409 1.000 0.800 N 0.725 6 residues pruned to eliminate duplicates Z: 9 8.146 1.734 0.234 0.579 1.000 0.750 CB 1.247 9 residues pruned to eliminate duplicates Z: 13 7.504 1.893 0.250 0.420 1.000 0.583 CB 0.996 13 residues pruned to eliminate duplicates Z: 18 21.607 2.112 0.409 0.823 0.941 0.824 CB 1.414 21 residues pruned to eliminate duplicates Z: 16 14.838 2.080 0.360 0.670 0.867 0.733 CB 1.336 16 residues pruned to eliminate duplicates Z: 17 10.098 1.887 0.262 0.525 0.938 0.688 CB 1.103 17 residues pruned to eliminate duplicates Z: 12 16.570 2.236 0.566 0.709 0.909 0.727 CB 1.299 12 residues pruned to eliminate duplicates Z: 15 18.969 2.249 0.288 0.768 1.000 0.857 CB 1.380 15 residues pruned to eliminate duplicates Z: 28 15.657 1.986 0.303 0.554 0.926 0.667 CB 1.193 28 residues pruned to eliminate duplicates Z: 19 21.205 2.159 0.361 0.729 1.000 0.889 CB 1.383 19 residues pruned to eliminate duplicates Z: 18 19.178 2.070 0.314 0.693 0.882 0.647 CB 1.625 18 residues pruned to eliminate duplicates Z: 27 19.958 2.035 0.289 0.609 0.962 0.615 CB 1.398 35 residues pruned to eliminate duplicates Z: 14 18.490 2.172 0.378 0.729 0.923 0.615 CB 1.509 14 residues pruned to eliminate duplicates Z: 23 16.920 2.023 0.525 0.509 0.818 0.545 CB 1.416 33 residues pruned to eliminate duplicates Z: 20 17.914 2.080 0.468 0.601 0.842 0.474 CB 1.452 20 residues pruned to eliminate duplicates Z: 19 20.818 2.150 0.594 0.609 0.889 0.333 CB 1.453 19 residues pruned to eliminate duplicates Z: 11 15.609 2.234 0.621 0.677 0.800 0.500 CB 1.447 11 residues pruned to eliminate duplicates Z: 12 23.814 2.213 0.855 0.719 1.000 0.545 CB 1.434 12 residues pruned to eliminate duplicates Z: 29 20.165 1.946 0.570 0.601 0.929 0.571 CB 1.220 29 residues pruned to eliminate duplicates 8 1.622 1.430 0.730 0.203 0.429 0.143 N 0.822 ? Z: 9 3.976 1.668 0.754 0.336 0.500 0.250 CB 1.149 9 residues pruned to eliminate duplicates Z: 6 2.745 1.500 0.714 0.551 0.800 0.400 CB 0.568 6 residues pruned to eliminate duplicates Z: 6 3.748 1.484 0.615 0.565 0.800 0.200 N 0.821 6 residues pruned to eliminate duplicates Z: 8 4.208 1.604 0.555 0.589 0.571 0.286 CB 1.025 6 residues pruned to eliminate duplicates Z: 13 15.620 1.863 0.644 0.806 0.917 0.750 CB 1.230 9 residues pruned to eliminate duplicates Z: 15 14.092 1.759 0.763 0.771 0.929 0.643 CB 1.029 13 residues pruned to eliminate duplicates Z: 13 19.825 1.904 0.739 0.837 1.000 0.750 CB 1.293 15 residues pruned to eliminate duplicates Z: 6 8.506 1.710 0.423 0.790 1.000 0.600 CB 1.212 6 residues pruned to eliminate duplicates Z: 11 12.285 1.925 0.501 0.862 1.000 0.800 CB 0.987 11 residues pruned to eliminate duplicates Z: 13 12.646 1.895 0.414 0.702 0.833 0.667 CB 1.361 13 residues pruned to eliminate duplicates Z: 11 10.104 1.828 0.511 0.716 0.800 0.600 N 1.189 11 residues pruned to eliminate duplicates Z: 15 11.596 1.778 0.648 0.536 0.857 0.429 CB 1.190 15 residues pruned to eliminate duplicates Z: 14 14.619 1.912 0.578 0.714 0.846 0.692 CB 1.308 11 residues pruned to eliminate duplicates Z: 12 14.301 1.948 0.679 0.851 1.000 0.818 CB 0.976 12 residues pruned to eliminate duplicates Z: 16 11.918 1.838 0.776 0.623 0.800 0.533 CB 1.050 16 residues pruned to eliminate duplicates Z: 16 13.771 1.884 0.593 0.747 0.867 0.667 CB 1.096 16 residues pruned to eliminate duplicates Z: 34 14.206 1.838 0.395 0.536 0.848 0.455 CB 1.097 42 residues pruned to eliminate duplicates Z: 14 13.583 1.845 0.669 0.672 0.923 0.385 CB 1.131 14 residues pruned to eliminate duplicates Z: 14 12.455 1.925 0.483 0.710 0.846 0.615 CB 1.182 14 residues pruned to eliminate duplicates Z: 24 11.642 1.839 0.393 0.524 0.826 0.609 CB 1.120 24 residues pruned to eliminate duplicates Z: 7 3.407 1.609 -0.088 0.442 0.833 0.167 CB 1.207 6 residues pruned to eliminate duplicates Z: 8 4.476 1.439 0.636 0.395 0.714 0.429 CB 1.125 7 residues pruned to eliminate duplicates Z: 10 8.800 1.436 1.025 0.671 0.778 0.667 O 1.108 10 residues pruned to eliminate duplicates Z: 8 12.172 1.648 0.742 0.888 0.857 0.714 CB 1.348 9 residues pruned to eliminate duplicates Z: 10 14.169 1.519 0.884 0.844 1.000 0.556 CB 1.227 10 residues pruned to eliminate duplicates Z: 8 15.241 1.624 1.034 0.828 1.000 0.429 O 1.313 9 residues pruned to eliminate duplicates Z: 6 4.893 1.552 0.140 0.760 1.000 1.000 O 0.982 6 residues pruned to eliminate duplicates Z: 6 5.664 1.845 0.455 0.408 1.000 1.000 CB 1.039 8 1.467 1.361 0.175 0.329 0.571 0.000 CB 0.731 ? Z: 6 5.654 1.555 0.653 0.425 1.000 0.800 N 1.064 6 residues pruned to eliminate duplicates Z: 13 9.619 2.032 0.448 0.448 0.833 0.667 CB 1.194 16 residues pruned to eliminate duplicates Z: 8 4.582 1.935 -0.003 0.448 0.857 0.286 CB 1.105 8 residues pruned to eliminate duplicates Z: 27 10.566 1.872 0.521 0.315 0.846 0.385 CB 1.055 36 residues pruned to eliminate duplicates Z: 9 12.732 1.886 0.384 0.784 1.000 0.750 CB 1.344 8 residues pruned to eliminate duplicates Z: 12 12.578 1.817 0.193 0.819 1.000 0.818 CB 1.326 10 residues pruned to eliminate duplicates Z: 11 10.767 1.740 0.443 0.778 0.800 0.500 O 1.326 11 residues pruned to eliminate duplicates Z: 18 12.581 1.918 0.454 0.583 0.882 0.588 CB 1.145 18 residues pruned to eliminate duplicates Z: 25 13.179 1.877 0.532 0.431 0.875 0.458 CB 1.148 25 residues pruned to eliminate duplicates Z: 23 11.476 1.889 0.171 0.543 0.955 0.591 CB 1.111 19 residues pruned to eliminate duplicates Z: 8 10.121 1.644 0.657 0.865 1.000 0.857 CB 1.029 11 residues pruned to eliminate duplicates Z: 11 11.376 1.723 0.411 0.861 0.900 0.500 CB 1.207 11 residues pruned to eliminate duplicates Z: 21 11.893 1.844 0.642 0.467 0.850 0.650 CB 1.069 21 residues pruned to eliminate duplicates Z: 10 6.126 1.752 0.351 0.556 0.667 0.444 CB 1.226 7 residues pruned to eliminate duplicates Z: 7 11.939 1.993 0.429 0.804 1.000 0.833 CB 1.312 Z: 7 9.938 2.014 0.307 0.668 1.000 0.667 CB 1.320 17 residues pruned to eliminate duplicates Z: 7 9.196 1.999 0.470 0.695 0.833 0.333 CB 1.283 7 residues pruned to eliminate duplicates Z: 7 10.086 2.002 0.734 0.800 0.833 0.667 CB 1.095 7 residues pruned to eliminate duplicates Z: 7 11.293 1.970 0.662 0.816 1.000 0.500 CB 1.071 7 residues pruned to eliminate duplicates Z: 27 15.790 1.955 0.504 0.527 0.846 0.615 CB 1.212 33 residues pruned to eliminate duplicates 122 residues left after pruning, divided into chains as follows: A: 6 B: 10 C: 9 D: 52 E: 9 F: 36 CC for partial structure against native data = 18.74 % ------------------------------------------------------------------------------ Global autotracing cycle 6 = 0.300, Contrast = 0.667, Connect. = 0.696 for dens.mod. cycle 1 = 0.300, Contrast = 0.769, Connect. = 0.729 for dens.mod. cycle 2 = 0.300, Contrast = 0.852, Connect. = 0.753 for dens.mod. cycle 3 = 0.300, Contrast = 0.852, Connect. = 0.755 for dens.mod. cycle 4 = 0.300, Contrast = 0.849, Connect. = 0.756 for dens.mod. cycle 5 = 0.300, Contrast = 0.845, Connect. = 0.758 for dens.mod. cycle 6 = 0.300, Contrast = 0.841, Connect. = 0.760 for dens.mod. cycle 7 = 0.300, Contrast = 0.836, Connect. = 0.761 for dens.mod. cycle 8 = 0.300, Contrast = 0.832, Connect. = 0.761 for dens.mod. cycle 9 = 0.300, Contrast = 0.829, Connect. = 0.762 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 854 peaks > 0.5 sigma used to seed fragment search Space for about 562 unique residues taking solvent into account 205 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 27.503 2.176 0.751 0.851 1.000 0.692 CB 1.482 B: 18 19.181 2.067 0.709 0.728 0.882 0.647 CB 1.216 C: 14 6.399 1.990 0.308 0.473 0.769 0.692 CB 0.911 D: 18 14.379 1.962 0.500 0.661 0.882 0.529 CB 1.157 17 residues pruned to eliminate duplicates E: 16 25.527 2.151 0.469 0.903 0.933 0.867 CB 1.593 14 residues pruned to eliminate duplicates F: 12 12.802 1.924 0.318 0.778 1.000 0.636 CB 1.191 12 residues pruned to eliminate duplicates G: 9 5.346 2.226 0.568 0.816 1.000 0.750 CB 0.411 H: 12 8.122 1.724 0.347 0.773 0.909 0.636 CB 0.912 I: 16 18.634 2.092 0.629 0.806 0.800 0.600 CB 1.351 16 residues pruned to eliminate duplicates J: 7 3.855 1.625 0.407 0.385 0.667 0.333 N 1.166 K: 6 4.899 1.399 0.625 0.520 0.800 0.600 O 1.181 L: 12 14.711 1.643 0.658 0.900 1.000 0.818 CB 1.163 12 residues pruned to eliminate duplicates M: 28 9.512 1.914 0.421 0.442 0.778 0.407 CB 0.918 14 residues pruned to eliminate duplicates N: 9 4.267 1.852 0.496 0.384 0.500 0.500 CB 1.232 O: 15 17.655 2.134 0.610 0.784 0.786 0.571 CB 1.361 15 residues pruned to eliminate duplicates P: 10 5.629 1.483 0.567 0.448 0.778 0.667 CB 1.095 Q: 16 8.028 1.888 0.505 0.320 0.867 0.400 CB 1.026 16 residues pruned to eliminate duplicates R: 7 3.597 1.568 0.271 0.366 0.667 0.500 CB 1.275 S: 11 15.363 1.676 0.759 0.869 1.000 0.900 CB 1.204 12 residues pruned to eliminate duplicates T: 11 9.524 1.939 0.528 0.687 0.800 0.700 CB 1.071 11 residues pruned to eliminate duplicates U: 8 7.048 1.436 0.294 0.872 1.000 0.714 CB 1.045 V: 7 9.289 1.780 0.956 0.304 0.833 0.333 CB 1.626 W: 11 6.039 1.753 1.104 0.288 0.700 0.400 CB 0.939 X: 6 3.478 1.638 0.228 0.581 0.600 0.400 N 1.193 Y: 14 5.356 1.901 0.110 0.376 0.769 0.462 CB 1.045 Z: 14 6.017 1.945 0.233 0.317 0.769 0.385 CB 1.108 10 residues pruned to eliminate duplicates Z: 7 6.596 1.638 0.529 0.758 0.833 0.500 CB 1.026 7 residues pruned to eliminate duplicates Z: 12 6.471 2.004 0.110 0.554 0.727 0.455 CB 1.144 10 residues pruned to eliminate duplicates Z: 16 8.165 1.895 0.556 0.787 0.933 0.667 CB 0.595 Z: 15 6.887 1.669 0.634 0.361 0.857 0.429 CB 0.914 15 residues pruned to eliminate duplicates Z: 7 4.475 1.547 0.540 0.544 0.667 0.667 O 1.102 Z: 16 11.220 1.854 0.365 0.616 0.733 0.467 N 1.400 17 residues pruned to eliminate duplicates Z: 12 7.838 1.987 0.756 0.872 1.000 0.818 CB 0.494 13 residues pruned to eliminate duplicates Z: 11 7.648 1.682 0.384 0.761 0.900 0.700 CB 0.915 11 residues pruned to eliminate duplicates Z: 8 4.436 1.819 0.833 0.481 0.714 0.429 CB 0.717 7 residues pruned to eliminate duplicates Z: 7 3.670 1.574 0.365 0.563 0.667 0.500 CB 0.984 Z: 6 4.802 2.055 -0.137 0.663 0.800 0.800 CB 1.302 Z: 7 5.647 1.587 0.683 0.487 0.667 0.667 O 1.313 Z: 8 5.857 1.836 0.340 0.466 0.857 0.857 CB 1.086 Z: 12 7.674 2.004 0.068 0.515 0.909 0.545 CB 1.172 14 residues pruned to eliminate duplicates Z: 13 4.661 1.776 0.547 0.387 0.750 0.583 CB 0.736 13 residues pruned to eliminate duplicates Z: 11 6.562 1.928 0.390 0.759 0.800 0.700 CB 0.768 11 residues pruned to eliminate duplicates Z: 10 9.692 1.824 0.576 0.658 0.778 0.778 CB 1.248 10 residues pruned to eliminate duplicates Z: 8 4.100 2.038 0.204 0.442 0.857 0.429 CB 0.782 Z: 10 2.967 1.458 0.608 0.248 0.889 0.444 CB 0.635 Z: 25 11.738 2.025 0.327 0.393 0.875 0.500 CB 1.142 26 residues pruned to eliminate duplicates Z: 8 4.712 1.533 0.366 0.348 0.857 0.571 N 1.170 9 residues pruned to eliminate duplicates Z: 17 9.767 1.727 0.434 0.516 0.875 0.375 N 1.110 17 residues pruned to eliminate duplicates Z: 9 3.410 1.731 0.228 0.374 0.625 0.375 CB 1.039 Z: 8 3.530 1.526 0.214 0.294 0.857 0.429 N 1.058 7 1.910 1.743 0.279 0.302 0.667 0.333 CB 0.654 ? 6 1.171 1.893 0.492 0.740 1.000 0.600 CB 0.150 ? 6 1.804 1.625 0.110 0.316 0.800 0.600 CB 0.685 ? Z: 6 5.068 1.914 0.428 0.441 1.000 0.600 CB 0.881 Z: 12 4.358 1.755 0.144 0.332 0.909 0.545 CB 0.865 12 residues pruned to eliminate duplicates Z: 14 8.111 1.718 0.293 0.503 0.846 0.462 CB 1.194 14 residues pruned to eliminate duplicates Z: 6 2.437 1.850 0.071 0.232 0.600 0.400 CB 1.253 Z: 6 3.163 1.369 0.068 0.545 1.000 0.600 CB 0.926 Z: 14 11.301 1.914 0.361 0.496 1.000 0.308 CB 1.207 20 residues pruned to eliminate duplicates Z: 11 11.135 1.893 0.273 0.604 1.000 0.700 CB 1.324 11 residues pruned to eliminate duplicates Z: 6 3.253 1.642 0.517 0.342 0.800 0.600 CB 0.867 Z: 8 4.375 1.819 -0.005 0.549 0.714 0.714 CB 1.220 Z: 14 8.295 1.918 0.035 0.523 1.000 0.615 CB 1.133 18 residues pruned to eliminate duplicates Z: 7 3.674 1.471 0.701 0.371 0.667 0.333 CB 1.032 Z: 10 3.432 1.712 0.406 0.826 0.889 0.778 CB 0.403 Z: 8 5.673 1.639 0.619 0.463 0.714 0.429 C 1.175 Using tripeptides from previous cycle as seeds Z: 8 6.406 1.902 0.222 0.443 0.857 0.429 CB 1.289 8 residues pruned to eliminate duplicates Z: 7 3.776 1.698 0.029 0.653 0.667 0.167 O 1.148 6 residues pruned to eliminate duplicates Z: 8 5.986 1.580 0.525 0.389 0.857 0.286 N 1.233 4 residues pruned to eliminate duplicates Z: 9 6.135 1.646 0.407 0.468 0.875 0.250 CB 1.105 9 residues pruned to eliminate duplicates Z: 9 4.694 1.688 0.503 0.506 0.625 0.125 CB 1.040 9 residues pruned to eliminate duplicates Z: 7 5.187 1.657 0.431 0.393 0.833 0.500 N 1.200 7 residues pruned to eliminate duplicates Z: 14 11.308 1.951 0.371 0.542 0.846 0.385 CB 1.330 14 residues pruned to eliminate duplicates Z: 12 13.916 1.966 0.516 0.740 0.909 0.636 CB 1.249 12 residues pruned to eliminate duplicates Z: 11 15.449 1.993 0.859 0.647 0.900 0.700 CB 1.277 11 residues pruned to eliminate duplicates Z: 14 17.880 2.137 0.543 0.685 1.000 0.769 CB 1.269 14 residues pruned to eliminate duplicates Z: 16 14.450 1.963 0.577 0.695 1.000 0.533 CB 1.009 16 residues pruned to eliminate duplicates Z: 16 16.338 2.077 0.526 0.689 0.933 0.667 CB 1.200 16 residues pruned to eliminate duplicates Z: 16 14.412 2.061 0.521 0.661 0.933 0.667 CB 1.095 16 residues pruned to eliminate duplicates Z: 16 18.666 2.066 0.534 0.728 1.000 0.667 CB 1.238 16 residues pruned to eliminate duplicates Z: 20 15.019 2.002 0.503 0.673 0.789 0.368 CB 1.237 20 residues pruned to eliminate duplicates Z: 19 16.484 2.006 0.634 0.689 0.778 0.556 CB 1.281 19 residues pruned to eliminate duplicates Z: 16 11.645 1.977 0.798 0.488 0.867 0.467 CB 0.988 16 residues pruned to eliminate duplicates Z: 16 18.845 2.120 0.659 0.667 0.933 0.733 CB 1.270 16 residues pruned to eliminate duplicates Z: 19 18.794 2.047 0.501 0.670 0.944 0.667 CB 1.305 19 residues pruned to eliminate duplicates Z: 18 18.999 2.088 0.712 0.675 0.824 0.588 CB 1.332 18 residues pruned to eliminate duplicates Z: 7 3.704 1.670 0.571 0.310 0.667 0.500 O 1.068 4 residues pruned to eliminate duplicates Z: 6 3.545 1.738 0.172 0.175 0.800 0.400 N 1.442 6 residues pruned to eliminate duplicates Z: 25 10.061 1.952 0.142 0.499 0.958 0.500 CB 0.963 27 residues pruned to eliminate duplicates Z: 17 19.108 2.260 0.117 0.799 1.000 0.875 CB 1.457 17 residues pruned to eliminate duplicates Z: 25 13.929 2.081 0.354 0.480 0.875 0.458 CB 1.177 38 residues pruned to eliminate duplicates Z: 14 20.170 2.181 0.338 0.900 1.000 0.846 O 1.369 14 residues pruned to eliminate duplicates Z: 33 15.220 2.045 0.073 0.621 0.938 0.656 CB 1.166 42 residues pruned to eliminate duplicates Z: 16 18.352 2.092 0.261 0.881 1.000 0.933 O 1.301 16 residues pruned to eliminate duplicates Z: 29 19.579 2.068 0.309 0.663 0.893 0.679 CB 1.316 29 residues pruned to eliminate duplicates Z: 19 18.378 2.159 0.417 0.694 0.944 0.722 CB 1.256 19 residues pruned to eliminate duplicates Z: 18 14.750 2.005 0.512 0.597 0.882 0.412 CB 1.219 33 residues pruned to eliminate duplicates Z: 21 18.720 2.115 0.681 0.569 0.850 0.450 CB 1.295 21 residues pruned to eliminate duplicates Z: 20 16.158 2.123 0.442 0.605 0.842 0.632 CB 1.301 20 residues pruned to eliminate duplicates Z: 28 22.549 2.110 0.473 0.608 0.963 0.630 CB 1.309 28 residues pruned to eliminate duplicates Z: 13 20.012 2.096 0.785 0.734 0.833 0.583 CB 1.501 13 residues pruned to eliminate duplicates Z: 12 14.569 2.199 0.657 0.731 0.636 0.364 CB 1.539 12 residues pruned to eliminate duplicates Z: 11 20.885 2.320 0.570 0.755 0.900 0.700 CB 1.606 11 residues pruned to eliminate duplicates Z: 21 19.393 1.992 0.583 0.619 0.900 0.450 CB 1.366 21 residues pruned to eliminate duplicates Z: 10 8.890 1.950 0.378 0.612 0.778 0.667 CB 1.275 10 residues pruned to eliminate duplicates Z: 11 9.158 1.842 0.323 0.706 0.900 0.600 CB 1.095 11 residues pruned to eliminate duplicates Z: 10 12.767 1.931 0.372 0.703 1.000 0.333 CB 1.335 10 residues pruned to eliminate duplicates Z: 11 10.036 1.764 0.262 0.740 0.900 0.600 CB 1.277 11 residues pruned to eliminate duplicates Z: 11 17.006 1.860 0.525 0.754 1.000 0.400 CB 1.512 11 residues pruned to eliminate duplicates Z: 11 14.410 1.745 0.669 0.758 0.900 0.500 CB 1.382 11 residues pruned to eliminate duplicates Z: 12 14.577 1.764 0.617 0.735 1.000 0.455 CB 1.248 12 residues pruned to eliminate duplicates Z: 8 9.193 2.107 0.589 0.445 1.000 0.286 CB 1.098 8 residues pruned to eliminate duplicates Z: 23 10.646 2.016 0.427 0.346 0.773 0.500 CB 1.208 23 residues pruned to eliminate duplicates Z: 10 4.867 1.920 0.306 0.356 0.778 0.222 CB 0.973 10 residues pruned to eliminate duplicates Z: 24 9.460 1.935 0.355 0.389 0.826 0.522 CB 1.024 24 residues pruned to eliminate duplicates Z: 10 8.148 1.991 0.629 0.351 0.778 0.111 CB 1.264 10 residues pruned to eliminate duplicates Z: 9 8.039 2.035 0.440 0.514 0.875 0.250 CB 1.093 9 residues pruned to eliminate duplicates Z: 9 3.127 2.072 0.194 0.344 0.500 0.250 CB 1.060 9 residues pruned to eliminate duplicates Z: 17 8.766 2.048 0.787 0.380 0.688 0.438 CB 0.989 17 residues pruned to eliminate duplicates Z: 24 10.373 2.044 0.480 0.368 0.739 0.565 CB 1.114 24 residues pruned to eliminate duplicates Z: 33 11.865 2.001 0.497 0.361 0.750 0.469 CB 1.084 26 residues pruned to eliminate duplicates Z: 7 9.895 1.661 0.813 0.507 1.000 0.833 N 1.333 7 residues pruned to eliminate duplicates Z: 18 8.775 1.859 0.630 0.306 0.765 0.471 CB 1.140 18 residues pruned to eliminate duplicates Z: 21 10.471 2.068 0.349 0.416 0.800 0.350 CB 1.146 21 residues pruned to eliminate duplicates Z: 25 12.919 2.026 0.362 0.454 0.875 0.458 CB 1.145 25 residues pruned to eliminate duplicates Z: 12 8.292 1.626 0.403 0.592 0.909 0.273 CB 1.104 12 residues pruned to eliminate duplicates Z: 25 11.641 2.028 0.410 0.465 0.833 0.542 CB 1.034 25 residues pruned to eliminate duplicates Z: 19 10.069 1.947 0.170 0.418 0.944 0.556 CB 1.202 26 residues pruned to eliminate duplicates Z: 9 6.893 1.861 0.216 0.418 0.875 0.375 O 1.341 9 residues pruned to eliminate duplicates Z: 15 6.247 1.930 0.221 0.241 0.857 0.357 CB 1.115 15 residues pruned to eliminate duplicates Z: 22 10.607 1.914 0.265 0.423 0.810 0.429 CB 1.279 33 residues pruned to eliminate duplicates Z: 30 9.192 1.988 0.357 0.333 0.759 0.414 CB 1.001 36 residues pruned to eliminate duplicates Z: 12 8.650 1.956 0.503 0.523 0.727 0.364 CB 1.193 12 residues pruned to eliminate duplicates Z: 9 10.115 1.990 0.572 0.723 0.875 0.750 CB 1.068 9 residues pruned to eliminate duplicates Z: 8 10.574 2.040 0.497 0.658 0.857 0.571 CB 1.318 8 residues pruned to eliminate duplicates Z: 26 11.358 1.862 0.375 0.458 0.840 0.520 CB 1.103 26 residues pruned to eliminate duplicates Z: 18 9.909 2.041 0.317 0.490 0.765 0.588 CB 1.181 18 residues pruned to eliminate duplicates Z: 13 9.636 1.911 0.677 0.525 0.750 0.583 CB 1.129 13 residues pruned to eliminate duplicates Z: 19 10.735 1.967 0.474 0.366 0.833 0.333 CB 1.210 19 residues pruned to eliminate duplicates Z: 14 7.037 1.869 0.592 0.545 0.769 0.615 CB 0.816 14 residues pruned to eliminate duplicates 115 residues left after pruning, divided into chains as follows: A: 8 B: 9 C: 11 D: 52 E: 35 CC for partial structure against native data = 14.28 % ------------------------------------------------------------------------------ Global autotracing cycle 7 = 0.300, Contrast = 0.703, Connect. = 0.689 for dens.mod. cycle 1 = 0.300, Contrast = 0.828, Connect. = 0.720 for dens.mod. cycle 2 = 0.300, Contrast = 0.882, Connect. = 0.744 for dens.mod. cycle 3 = 0.300, Contrast = 0.870, Connect. = 0.748 for dens.mod. cycle 4 = 0.300, Contrast = 0.861, Connect. = 0.751 for dens.mod. cycle 5 = 0.300, Contrast = 0.851, Connect. = 0.751 for dens.mod. cycle 6 = 0.300, Contrast = 0.841, Connect. = 0.753 for dens.mod. cycle 7 = 0.300, Contrast = 0.834, Connect. = 0.755 for dens.mod. cycle 8 = 0.300, Contrast = 0.827, Connect. = 0.756 for dens.mod. cycle 9 = 0.300, Contrast = 0.822, Connect. = 0.757 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 867 peaks > 0.5 sigma used to seed fragment search Space for about 562 unique residues taking solvent into account 181 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 19.770 2.363 0.858 0.640 0.750 0.583 CB 1.520 B: 13 24.729 2.374 0.679 0.668 0.917 0.500 CB 1.672 13 residues pruned to eliminate duplicates C: 10 24.010 2.676 0.603 0.854 0.778 0.778 CB 1.772 10 residues pruned to eliminate duplicates D: 13 21.823 2.224 0.793 0.817 0.833 0.667 CB 1.439 12 residues pruned to eliminate duplicates E: 11 5.034 1.957 0.417 0.425 0.600 0.300 CB 1.034 F: 15 23.377 2.170 0.771 0.771 0.857 0.500 CB 1.493 15 residues pruned to eliminate duplicates G: 11 5.687 2.067 0.055 0.410 0.800 0.600 CB 1.133 H: 10 8.971 2.211 0.247 0.764 0.778 0.444 CB 1.104 I: 12 28.734 2.337 0.632 0.874 1.000 0.727 CB 1.652 14 residues pruned to eliminate duplicates J: 7 2.056 1.858 0.186 0.366 0.833 0.333 CB 0.527 K: 9 9.169 1.915 0.607 0.713 0.875 0.750 CB 0.992 L: 8 11.996 2.091 0.458 0.801 1.000 1.000 CB 1.143 M: 12 4.771 1.741 0.500 0.225 0.636 0.364 CB 1.193 N: 7 11.024 1.942 0.648 0.594 0.833 0.833 N 1.543 O: 6 2.990 1.849 0.155 0.537 1.000 0.600 CB 0.604 P: 9 6.257 1.792 0.643 0.624 0.750 0.750 O 0.891 Q: 11 25.419 2.457 0.865 0.802 0.800 0.500 CB 1.684 12 residues pruned to eliminate duplicates 7 1.998 1.710 -0.465 0.690 0.833 0.667 CB 0.898 ? R: 7 7.171 1.747 0.420 0.835 0.833 0.833 CB 1.060 S: 6 7.055 1.931 0.069 0.806 1.000 1.000 CB 1.170 T: 8 7.793 2.301 0.872 0.649 0.857 0.857 CB 0.694 8 residues pruned to eliminate duplicates U: 13 4.041 1.926 0.115 0.360 0.833 0.500 CB 0.758 13 residues pruned to eliminate duplicates V: 7 5.152 2.454 0.266 0.745 1.000 0.833 CB 0.544 7 residues pruned to eliminate duplicates W: 14 8.604 1.908 0.558 0.504 0.769 0.308 CB 1.039 7 residues pruned to eliminate duplicates X: 12 6.142 1.956 0.204 0.403 0.818 0.364 CB 1.065 10 residues pruned to eliminate duplicates Y: 8 7.807 1.917 0.629 0.814 1.000 1.000 CB 0.719 7 residues pruned to eliminate duplicates Z: 14 6.707 2.077 0.392 0.471 0.692 0.462 CB 0.957 10 residues pruned to eliminate duplicates Z: 15 9.898 2.111 0.663 0.728 0.786 0.643 CB 0.781 14 residues pruned to eliminate duplicates Z: 7 2.847 1.504 0.314 0.237 0.667 0.500 N 1.198 Z: 6 3.092 2.265 0.746 0.100 0.400 0.200 N 1.457 Z: 12 10.908 1.996 0.603 0.521 1.000 0.545 CB 1.007 7 residues pruned to eliminate duplicates Z: 14 10.421 1.826 0.606 0.556 0.769 0.462 N 1.213 13 residues pruned to eliminate duplicates Z: 9 8.474 1.950 0.576 0.440 0.875 0.625 CB 1.185 9 residues pruned to eliminate duplicates 6 1.261 1.433 0.339 0.499 1.000 0.400 CB 0.294 ? Z: 8 2.833 1.325 0.571 0.350 0.571 0.286 N 1.059 Z: 10 12.639 1.937 0.512 0.598 0.889 0.556 N 1.474 Z: 8 2.092 1.863 0.095 0.515 0.714 0.571 CB 0.534 Z: 12 7.859 1.841 0.037 0.593 0.909 0.455 CB 1.249 Z: 7 3.467 1.839 -0.065 0.756 1.000 0.500 CB 0.656 Z: 6 2.442 1.233 0.303 0.456 0.800 0.600 CB 0.889 Z: 10 12.932 1.997 0.438 0.738 1.000 0.889 CB 1.213 7 residues pruned to eliminate duplicates Z: 7 3.501 1.743 0.101 0.320 0.667 0.333 CB 1.363 Z: 10 3.578 1.598 0.237 0.239 0.667 0.333 O 1.224 6 1.072 1.221 0.084 0.286 0.800 0.400 N 0.576 ? Z: 6 2.056 1.181 0.149 0.461 0.800 0.400 N 0.882 Z: 6 2.546 1.706 0.160 0.470 0.600 0.400 CB 0.989 4 residues pruned to eliminate duplicates Z: 8 2.364 1.622 0.537 0.202 0.429 0.143 O 1.191 Z: 9 8.580 1.564 0.861 0.440 1.000 0.625 O 1.109 Z: 14 7.016 1.722 0.412 0.616 0.692 0.462 CB 1.035 20 residues pruned to eliminate duplicates Z: 6 3.225 1.340 0.084 0.408 1.000 0.800 N 1.094 Z: 6 2.631 1.519 0.348 0.345 0.600 0.400 CB 1.134 Z: 7 3.444 1.541 0.405 0.533 0.667 0.667 CB 0.943 Z: 6 2.406 1.120 0.239 0.756 1.000 0.800 O 0.617 Z: 16 3.234 1.563 0.191 0.273 0.600 0.467 CB 0.966 6 1.769 1.305 0.561 0.409 0.400 0.400 O 1.068 ? Using tripeptides from previous cycle as seeds Z: 8 2.232 1.797 0.083 0.387 0.571 0.429 CB 0.856 6 residues pruned to eliminate duplicates Z: 6 3.997 1.702 0.521 0.159 0.800 0.600 N 1.309 11 residues pruned to eliminate duplicates Z: 6 3.873 1.910 0.174 0.733 0.800 0.800 CB 0.783 6 residues pruned to eliminate duplicates Z: 10 5.063 1.763 0.126 0.792 0.667 0.667 CB 0.986 7 residues pruned to eliminate duplicates Z: 9 4.001 1.802 0.192 0.744 0.750 0.750 CB 0.706 9 residues pruned to eliminate duplicates 7 1.674 1.506 0.254 0.438 0.667 0.333 CB 0.578 ? Z: 7 2.278 1.778 0.289 0.221 0.667 0.333 N 0.843 7 residues pruned to eliminate duplicates 6 1.213 1.346 0.163 0.345 0.600 0.200 N 0.683 ? Z: 9 2.512 1.283 0.147 0.219 1.000 0.625 CB 0.840 Z: 12 9.879 1.966 0.357 0.852 0.909 0.727 CB 0.908 12 residues pruned to eliminate duplicates Z: 12 10.025 1.803 0.400 0.593 0.909 0.455 CB 1.206 11 residues pruned to eliminate duplicates Z: 11 11.736 1.991 0.425 0.883 1.000 0.900 CB 0.946 18 residues pruned to eliminate duplicates Z: 13 10.553 1.883 0.354 0.849 1.000 0.833 CB 0.886 13 residues pruned to eliminate duplicates Z: 15 9.076 1.941 0.247 0.636 0.929 0.714 CB 0.951 15 residues pruned to eliminate duplicates Z: 10 8.061 1.989 0.796 0.858 0.889 0.778 CB 0.623 10 residues pruned to eliminate duplicates Z: 17 10.657 1.872 0.388 0.609 0.938 0.688 CB 0.987 12 residues pruned to eliminate duplicates Z: 10 8.029 2.041 0.442 0.752 0.778 0.333 CB 0.933 10 residues pruned to eliminate duplicates Z: 15 12.823 1.992 0.495 0.683 1.000 0.643 CB 0.973 17 residues pruned to eliminate duplicates Z: 12 9.327 1.906 0.462 0.828 1.000 0.545 CB 0.760 12 residues pruned to eliminate duplicates Z: 19 15.743 2.027 0.402 0.680 0.944 0.611 CB 1.172 15 residues pruned to eliminate duplicates Z: 14 11.865 1.944 0.412 0.734 1.000 0.692 CB 0.971 14 residues pruned to eliminate duplicates Z: 18 14.242 1.953 0.497 0.690 0.941 0.647 CB 1.054 19 residues pruned to eliminate duplicates Z: 6 6.490 1.741 0.431 0.497 1.000 0.600 N 1.169 6 residues pruned to eliminate duplicates Z: 20 13.282 1.962 0.446 0.621 0.842 0.579 CB 1.137 20 residues pruned to eliminate duplicates Z: 16 11.128 1.868 0.551 0.671 0.800 0.400 CB 1.059 16 residues pruned to eliminate duplicates Z: 22 10.767 1.938 0.434 0.635 0.810 0.571 CB 0.921 22 residues pruned to eliminate duplicates Z: 20 12.293 1.992 0.454 0.622 0.789 0.474 CB 1.100 17 residues pruned to eliminate duplicates Z: 6 2.005 1.559 0.334 0.149 0.800 0.000 CB 0.831 Z: 17 18.655 2.285 0.254 0.716 0.938 0.625 CB 1.428 30 residues pruned to eliminate duplicates Z: 16 20.308 2.278 0.442 0.718 0.867 0.667 CB 1.512 16 residues pruned to eliminate duplicates Z: 8 4.617 1.869 0.152 0.367 0.714 0.571 CB 1.308 8 residues pruned to eliminate duplicates Z: 15 21.345 2.286 0.303 0.848 0.929 0.786 CB 1.531 15 residues pruned to eliminate duplicates Z: 11 7.981 2.016 0.219 0.529 0.800 0.500 N 1.247 11 residues pruned to eliminate duplicates Z: 13 24.336 2.457 0.558 0.776 0.833 0.583 CB 1.727 14 residues pruned to eliminate duplicates Z: 13 22.538 2.415 0.327 0.740 0.917 0.583 CB 1.786 13 residues pruned to eliminate duplicates Z: 13 24.083 2.404 0.653 0.736 0.917 0.750 CB 1.544 13 residues pruned to eliminate duplicates Z: 15 24.143 2.222 0.795 0.701 0.929 0.429 CB 1.450 13 residues pruned to eliminate duplicates Z: 15 20.674 2.249 0.783 0.570 0.786 0.500 CB 1.639 15 residues pruned to eliminate duplicates Z: 15 21.365 2.147 0.683 0.611 0.857 0.429 CB 1.660 15 residues pruned to eliminate duplicates Z: 14 18.057 2.335 0.688 0.647 0.769 0.538 CB 1.439 14 residues pruned to eliminate duplicates Z: 13 15.454 2.297 0.359 0.596 0.833 0.500 CB 1.564 13 residues pruned to eliminate duplicates Z: 16 21.133 2.313 0.656 0.667 0.800 0.533 CB 1.525 18 residues pruned to eliminate duplicates Z: 10 27.400 2.695 0.665 0.812 0.889 0.778 CB 1.746 10 residues pruned to eliminate duplicates Z: 8 6.571 1.655 0.686 0.362 1.000 0.429 CB 1.032 10 residues pruned to eliminate duplicates Z: 6 6.593 1.597 0.445 0.416 1.000 0.800 O 1.395 6 residues pruned to eliminate duplicates Z: 16 8.011 1.966 0.205 0.396 0.800 0.533 CB 1.217 13 residues pruned to eliminate duplicates Z: 8 7.415 1.852 0.880 0.780 0.714 0.571 CB 0.880 Z: 6 6.146 1.932 1.258 0.807 0.600 0.600 CB 0.803 6 residues pruned to eliminate duplicates Z: 11 8.057 1.783 0.449 0.549 0.800 0.600 CB 1.175 7 residues pruned to eliminate duplicates Z: 7 11.686 1.757 0.856 0.879 1.000 0.667 N 1.061 7 residues pruned to eliminate duplicates 104 residues left after pruning, divided into chains as follows: A: 15 B: 6 C: 8 D: 10 E: 9 F: 22 G: 6 H: 16 I: 12 CC for partial structure against native data = 12.69 % ------------------------------------------------------------------------------ Global autotracing cycle 8 = 0.300, Contrast = 0.725, Connect. = 0.684 for dens.mod. cycle 1 = 0.300, Contrast = 0.855, Connect. = 0.720 for dens.mod. cycle 2 = 0.300, Contrast = 0.892, Connect. = 0.740 for dens.mod. cycle 3 = 0.300, Contrast = 0.877, Connect. = 0.745 for dens.mod. cycle 4 = 0.300, Contrast = 0.865, Connect. = 0.749 for dens.mod. cycle 5 = 0.300, Contrast = 0.854, Connect. = 0.750 for dens.mod. cycle 6 = 0.300, Contrast = 0.846, Connect. = 0.751 for dens.mod. cycle 7 = 0.300, Contrast = 0.836, Connect. = 0.752 for dens.mod. cycle 8 = 0.300, Contrast = 0.830, Connect. = 0.753 for dens.mod. cycle 9 = 0.300, Contrast = 0.822, Connect. = 0.754 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 856 peaks > 0.5 sigma used to seed fragment search Space for about 562 unique residues taking solvent into account 178 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 17.036 2.238 0.682 0.689 0.727 0.455 CB 1.578 B: 7 10.693 2.348 0.613 0.801 0.667 0.667 CB 1.329 C: 10 18.828 2.554 0.589 0.730 0.778 0.556 CB 1.616 11 residues pruned to eliminate duplicates D: 12 14.562 2.339 0.343 0.683 0.727 0.727 CB 1.625 12 residues pruned to eliminate duplicates E: 13 5.783 1.959 0.430 0.314 0.583 0.250 CB 1.255 F: 7 4.283 1.828 0.444 0.549 0.833 0.667 CB 0.758 G: 13 28.007 2.393 0.770 0.740 0.917 0.750 CB 1.679 11 residues pruned to eliminate duplicates H: 11 10.452 1.931 0.425 0.550 1.000 0.700 CB 1.143 9 residues pruned to eliminate duplicates I: 13 12.408 2.079 0.552 0.729 0.750 0.417 CB 1.204 13 residues pruned to eliminate duplicates J: 12 29.548 2.345 0.666 0.842 1.000 0.727 CB 1.700 12 residues pruned to eliminate duplicates K: 8 2.116 1.797 0.584 0.071 0.429 0.286 CB 1.148 L: 9 5.498 2.116 0.404 0.273 0.625 0.375 CB 1.355 9 residues pruned to eliminate duplicates M: 12 6.585 1.753 0.568 0.433 0.727 0.455 CB 1.064 12 residues pruned to eliminate duplicates N: 6 5.282 1.847 0.714 0.490 0.600 0.600 O 1.256 6 residues pruned to eliminate duplicates 6 1.793 1.777 -0.077 0.267 0.600 0.200 N 1.062 ? O: 8 15.033 2.192 0.479 0.758 1.000 0.714 CB 1.394 10 residues pruned to eliminate duplicates P: 6 10.492 1.900 1.325 0.638 0.600 0.600 CA 1.556 Q: 7 4.917 1.893 0.805 0.347 0.500 0.500 CB 1.387 R: 12 5.759 1.968 0.485 0.380 0.636 0.364 N 1.062 S: 13 13.621 2.145 0.671 0.834 0.667 0.417 CB 1.234 13 residues pruned to eliminate duplicates T: 7 9.646 1.910 1.046 0.402 0.667 0.500 CA 1.676 7 residues pruned to eliminate duplicates U: 6 9.885 1.428 1.429 0.733 1.000 0.400 CB 1.033 V: 8 5.446 1.803 0.390 0.563 0.857 0.714 CB 0.901 W: 15 8.327 1.896 0.368 0.568 0.857 0.643 CB 0.937 7 residues pruned to eliminate duplicates X: 6 3.106 1.780 0.175 0.297 0.800 0.400 CB 1.042 Y: 12 14.127 2.016 0.879 0.879 1.000 0.727 CB 0.815 15 residues pruned to eliminate duplicates Z: 8 10.889 2.028 0.248 0.418 1.000 0.714 CB 1.772 8 residues pruned to eliminate duplicates Z: 11 3.573 1.748 0.479 0.153 0.600 0.300 CB 1.116 Z: 6 6.270 1.972 0.181 0.667 1.000 0.800 CB 1.031 Z: 7 4.185 2.209 0.913 0.300 0.500 0.333 CB 1.011 Z: 10 6.354 1.995 0.676 0.111 0.667 0.222 N 1.555 Z: 13 5.301 1.665 0.298 0.483 0.750 0.667 CB 0.961 Z: 10 6.454 1.936 0.424 0.324 0.778 0.333 CB 1.218 6 1.286 2.042 -0.211 0.111 0.800 0.400 CB 0.730 ? Z: 11 6.663 1.911 0.589 0.332 0.700 0.500 CB 1.191 11 residues pruned to eliminate duplicates Z: 6 3.330 1.254 0.564 0.698 0.600 0.600 CB 1.056 6 1.442 1.504 0.109 0.447 1.000 0.800 CB 0.408 ? Z: 8 4.167 1.405 0.408 0.541 0.714 0.429 O 1.070 6 0.946 1.575 0.883 0.100 0.400 0.200 CB 0.594 ? Z: 7 3.383 1.409 0.676 0.299 0.667 0.500 CB 1.098 Z: 6 3.492 1.305 0.432 0.387 0.800 0.800 N 1.178 Z: 7 3.741 1.896 0.795 0.717 0.500 0.500 CB 0.737 Z: 7 4.925 1.721 0.085 0.581 1.000 0.500 CB 0.996 Z: 7 8.275 1.810 0.960 0.781 0.833 0.833 O 0.892 Z: 8 3.095 1.585 0.329 0.475 0.714 0.286 CB 0.798 7 residues pruned to eliminate duplicates Z: 6 5.509 1.884 0.236 0.430 0.800 0.800 CB 1.422 6 residues pruned to eliminate duplicates Z: 6 2.135 1.997 0.604 0.235 0.400 0.200 N 1.014 Z: 9 4.661 1.513 0.656 0.437 0.625 0.500 O 1.123 Z: 8 3.916 1.630 0.307 0.375 0.714 0.429 CB 1.111 Z: 9 4.355 2.010 0.521 0.494 0.625 0.125 CB 0.811 9 residues pruned to eliminate duplicates Z: 7 3.072 1.701 0.109 0.295 0.833 0.500 CB 1.004 Z: 6 6.077 1.541 0.830 0.322 1.000 0.600 N 1.172 Z: 10 5.510 1.527 0.276 0.621 0.889 0.667 CB 0.946 Z: 7 3.258 1.592 0.059 0.507 0.667 0.667 CB 1.175 Using tripeptides from previous cycle as seeds Z: 8 5.425 1.517 0.323 0.752 0.857 0.429 CB 0.952 Z: 8 6.534 1.565 0.308 0.741 0.857 0.714 CB 1.134 8 residues pruned to eliminate duplicates Z: 7 4.416 1.644 0.517 0.694 0.667 0.000 CB 0.908 7 residues pruned to eliminate duplicates Z: 14 9.005 1.964 0.418 0.377 0.769 0.462 CB 1.329 25 residues pruned to eliminate duplicates Z: 7 3.541 1.655 0.916 0.401 0.667 0.667 CB 0.759 Z: 10 11.407 2.026 0.836 0.887 1.000 0.667 CB 0.737 10 residues pruned to eliminate duplicates Z: 12 9.026 1.953 0.326 0.665 0.909 0.727 CB 0.992 12 residues pruned to eliminate duplicates Z: 10 12.102 2.128 0.509 0.751 1.000 0.667 CB 1.004 10 residues pruned to eliminate duplicates Z: 22 16.529 2.182 0.644 0.453 0.810 0.619 CB 1.303 34 residues pruned to eliminate duplicates Z: 9 12.558 2.245 0.809 0.714 1.000 0.500 CB 0.900 Z: 11 19.191 2.046 0.789 0.886 1.000 0.700 CB 1.197 9 residues pruned to eliminate duplicates Z: 13 17.441 1.868 0.903 0.889 1.000 0.667 CB 1.020 12 residues pruned to eliminate duplicates Z: 12 13.417 2.039 0.634 0.888 1.000 0.818 CB 0.874 12 residues pruned to eliminate duplicates Z: 16 10.157 1.958 0.695 0.470 0.800 0.600 CB 1.018 16 residues pruned to eliminate duplicates Z: 22 9.937 2.071 0.701 0.404 0.667 0.429 CB 1.021 22 residues pruned to eliminate duplicates Z: 11 11.416 2.187 0.811 0.653 0.800 0.500 CB 0.988 11 residues pruned to eliminate duplicates Z: 12 12.148 1.876 0.542 0.675 0.818 0.545 N 1.317 12 residues pruned to eliminate duplicates Z: 25 17.888 2.095 0.967 0.535 0.708 0.458 CB 1.208 37 residues pruned to eliminate duplicates Z: 14 10.586 1.972 0.894 0.570 0.769 0.462 CB 0.955 6 1.605 1.345 0.295 0.588 0.600 0.400 O 0.631 ? Z: 15 24.016 2.224 0.908 0.803 0.857 0.643 CB 1.354 15 residues pruned to eliminate duplicates Z: 9 8.846 1.994 0.411 0.490 0.750 0.375 N 1.497 Z: 10 12.839 1.934 0.235 0.870 1.000 1.000 CB 1.308 9 residues pruned to eliminate duplicates Z: 15 15.245 2.112 0.305 0.814 0.929 0.714 O 1.211 17 residues pruned to eliminate duplicates Z: 16 31.511 2.305 0.476 0.850 1.000 0.667 CB 1.772 28 residues pruned to eliminate duplicates Z: 14 25.544 2.334 0.326 0.840 1.000 0.769 CB 1.708 14 residues pruned to eliminate duplicates Z: 13 16.537 2.376 0.498 0.546 0.750 0.500 CB 1.709 Z: 16 26.238 2.240 0.786 0.684 0.933 0.533 CB 1.533 29 residues pruned to eliminate duplicates Z: 15 22.869 2.324 0.791 0.520 0.786 0.357 CB 1.832 15 residues pruned to eliminate duplicates Z: 12 20.807 2.334 0.624 0.683 0.909 0.636 CB 1.538 12 residues pruned to eliminate duplicates Z: 14 25.548 2.358 0.796 0.562 0.846 0.462 CB 1.861 14 residues pruned to eliminate duplicates Z: 17 15.371 2.165 0.379 0.607 0.812 0.375 N 1.431 17 residues pruned to eliminate duplicates Z: 16 18.619 2.233 0.696 0.640 0.800 0.667 CB 1.392 16 residues pruned to eliminate duplicates Z: 9 30.553 2.603 0.987 0.861 0.875 0.875 CB 1.754 9 residues pruned to eliminate duplicates Z: 8 2.217 1.828 0.292 0.281 0.571 0.286 CB 0.795 8 residues pruned to eliminate duplicates Z: 7 2.057 1.760 0.220 0.188 0.667 0.167 CB 0.852 5 residues pruned to eliminate duplicates Z: 7 4.320 1.770 -0.075 0.513 0.833 0.500 CB 1.277 6 residues pruned to eliminate duplicates Z: 7 8.898 1.801 0.519 0.831 0.833 0.667 CB 1.197 10 residues pruned to eliminate duplicates Z: 6 5.733 1.691 0.286 0.860 1.000 0.800 CB 0.867 6 residues pruned to eliminate duplicates Z: 11 5.643 1.818 0.269 0.592 0.800 0.600 CB 0.885 8 residues pruned to eliminate duplicates Z: 6 6.661 1.690 0.516 0.804 0.800 0.800 CB 1.115 6 residues pruned to eliminate duplicates Z: 7 6.610 1.786 0.429 0.792 0.833 0.667 CB 0.982 7 residues pruned to eliminate duplicates Z: 12 5.280 1.706 0.076 0.355 0.818 0.273 N 1.240 8 residues pruned to eliminate duplicates 82 residues left after pruning, divided into chains as follows: A: 13 B: 6 C: 7 D: 8 E: 6 F: 12 G: 16 H: 14 CC for partial structure against native data = 12.82 % ------------------------------------------------------------------------------ Global autotracing cycle 9 = 0.300, Contrast = 0.741, Connect. = 0.683 for dens.mod. cycle 1 = 0.300, Contrast = 0.873, Connect. = 0.715 for dens.mod. cycle 2 = 0.300, Contrast = 0.912, Connect. = 0.738 for dens.mod. cycle 3 = 0.300, Contrast = 0.892, Connect. = 0.743 for dens.mod. cycle 4 = 0.300, Contrast = 0.877, Connect. = 0.747 for dens.mod. cycle 5 = 0.300, Contrast = 0.860, Connect. = 0.750 for dens.mod. cycle 6 = 0.300, Contrast = 0.851, Connect. = 0.751 for dens.mod. cycle 7 = 0.300, Contrast = 0.839, Connect. = 0.753 for dens.mod. cycle 8 = 0.300, Contrast = 0.832, Connect. = 0.753 for dens.mod. cycle 9 = 0.300, Contrast = 0.823, Connect. = 0.754 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 848 peaks > 0.5 sigma used to seed fragment search Space for about 562 unique residues taking solvent into account 178 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 17.320 2.452 0.388 0.750 0.778 0.667 CB 1.744 B: 15 23.836 2.437 0.431 0.723 0.929 0.500 CB 1.608 10 residues pruned to eliminate duplicates C: 10 13.536 2.189 0.973 0.695 0.778 0.667 CB 1.124 10 residues pruned to eliminate duplicates D: 10 6.891 2.015 0.401 0.319 0.667 0.667 CB 1.489 E: 9 8.611 1.975 0.189 0.820 1.000 0.750 CB 0.982 F: 8 10.291 2.194 0.142 0.710 1.000 0.857 CB 1.282 G: 8 9.377 2.023 0.282 0.504 0.857 0.286 CB 1.587 7 residues pruned to eliminate duplicates H: 13 11.295 1.982 0.635 0.476 0.750 0.583 CB 1.374 9 residues pruned to eliminate duplicates I: 13 15.338 2.256 0.828 0.672 0.750 0.583 CB 1.221 J: 10 11.505 1.787 0.620 0.828 0.889 0.667 CB 1.122 10 residues pruned to eliminate duplicates K: 13 15.897 2.294 0.748 0.907 1.000 1.000 CB 0.813 13 residues pruned to eliminate duplicates L: 14 29.880 2.442 0.346 0.912 1.000 0.923 CB 1.786 15 residues pruned to eliminate duplicates M: 6 6.024 1.835 1.093 0.396 0.600 0.400 CB 1.305 N: 20 10.620 1.969 0.482 0.357 0.684 0.316 N 1.424 O: 13 31.772 2.384 0.926 0.748 0.917 0.750 CB 1.747 34 residues pruned to eliminate duplicates P: 7 2.748 1.336 0.138 0.381 1.000 0.833 CB 0.838 Q: 13 11.154 1.860 0.864 0.261 0.917 0.417 CB 1.331 R: 18 9.895 1.881 0.336 0.414 0.765 0.471 N 1.366 S: 6 7.327 2.001 0.583 0.522 0.800 0.600 N 1.265 T: 8 2.502 1.687 0.262 0.334 0.571 0.286 CB 0.932 U: 6 5.992 1.659 0.723 0.416 0.800 0.600 CB 1.279 V: 6 2.773 1.549 1.371 0.433 0.600 0.600 CB 0.603 W: 7 6.028 2.186 0.271 0.384 0.833 0.833 CB 1.203 X: 8 7.021 2.118 -0.010 0.664 0.857 0.714 CB 1.269 Y: 8 3.663 1.851 0.200 0.370 0.857 0.429 CB 0.836 7 1.966 1.683 0.273 0.083 0.667 0.333 N 0.963 ? Z: 12 8.274 1.870 1.221 0.260 0.636 0.273 N 1.242 12 residues pruned to eliminate duplicates Z: 8 9.354 1.853 0.312 0.705 0.857 0.286 O 1.409 6 1.992 1.530 0.380 0.320 0.600 0.600 CB 0.858 ? Z: 8 2.870 1.294 0.281 0.326 0.857 0.714 CB 0.925 Z: 7 3.049 2.068 0.644 0.121 0.500 0.167 CB 1.178 Z: 8 6.707 2.070 -0.008 0.609 1.000 0.714 CB 1.113 Z: 10 14.889 1.903 0.695 0.869 1.000 1.000 CB 1.124 11 residues pruned to eliminate duplicates 6 1.467 1.421 -0.176 0.405 0.800 0.400 CB 0.774 ? Z: 8 10.266 1.949 1.374 0.522 0.714 0.286 O 1.148 8 residues pruned to eliminate duplicates Z: 6 3.479 1.652 0.284 0.332 1.000 0.800 N 0.881 6 1.069 1.286 0.151 0.455 0.800 0.800 CB 0.423 ? 8 1.770 1.931 0.430 0.191 0.429 0.286 CB 0.818 ? 7 1.704 1.406 0.085 0.232 0.500 0.500 C 1.247 ? Z: 10 7.775 1.988 0.219 0.448 0.778 0.444 CB 1.450 16 residues pruned to eliminate duplicates Z: 14 13.498 2.143 0.730 0.669 0.846 0.615 CB 1.020 14 residues pruned to eliminate duplicates Z: 6 2.704 1.288 0.495 0.255 1.000 0.600 N 0.832 Using tripeptides from previous cycle as seeds Z: 8 2.337 1.700 0.459 0.071 0.429 0.000 N 1.454 Z: 6 6.652 2.003 0.888 0.290 0.800 0.400 CB 1.244 Z: 7 5.075 1.677 0.529 0.394 0.833 0.500 CB 1.085 Z: 6 5.471 1.383 0.824 0.368 1.000 1.000 CB 1.118 Z: 6 2.637 1.343 -0.042 0.736 1.000 0.800 CB 0.741 Z: 9 12.833 1.977 0.700 0.867 1.000 0.875 CB 0.987 9 residues pruned to eliminate duplicates Z: 9 9.310 2.030 0.500 0.603 0.875 0.625 CB 1.120 9 residues pruned to eliminate duplicates Z: 21 16.221 2.162 0.657 0.435 0.850 0.600 CB 1.274 33 residues pruned to eliminate duplicates Z: 23 22.932 2.207 0.627 0.551 0.864 0.500 CB 1.500 23 residues pruned to eliminate duplicates Z: 10 14.945 2.024 1.169 0.768 0.889 0.667 CB 1.007 Z: 9 13.065 2.145 0.663 0.762 0.875 0.625 CB 1.173 9 residues pruned to eliminate duplicates Z: 25 17.950 2.124 0.717 0.429 0.750 0.375 CB 1.442 23 residues pruned to eliminate duplicates Z: 8 7.979 1.879 0.548 0.510 0.714 0.429 CB 1.437 Z: 15 25.729 2.443 0.377 0.879 1.000 0.714 CB 1.482 23 residues pruned to eliminate duplicates Z: 15 31.209 2.301 0.669 0.866 1.000 0.714 CB 1.590 14 residues pruned to eliminate duplicates Z: 15 26.604 2.341 0.466 0.769 0.929 0.571 O 1.757 15 residues pruned to eliminate duplicates Z: 18 17.482 2.037 0.746 0.455 0.882 0.412 N 1.415 18 residues pruned to eliminate duplicates Z: 13 15.533 2.144 0.806 0.511 0.667 0.250 N 1.717 12 residues pruned to eliminate duplicates Z: 14 28.219 2.355 0.618 0.765 0.923 0.923 CB 1.760 14 residues pruned to eliminate duplicates Z: 13 37.436 2.479 0.948 0.760 0.917 0.833 CB 1.937 14 residues pruned to eliminate duplicates Z: 12 29.739 2.545 0.804 0.751 0.909 0.455 CB 1.718 12 residues pruned to eliminate duplicates Z: 14 30.517 2.369 0.990 0.637 0.846 0.615 CB 1.866 14 residues pruned to eliminate duplicates Z: 16 26.271 2.332 0.950 0.645 0.800 0.533 CB 1.628 16 residues pruned to eliminate duplicates Z: 25 19.727 2.083 0.732 0.501 0.792 0.458 CB 1.408 33 residues pruned to eliminate duplicates Z: 15 30.237 2.450 0.931 0.613 0.857 0.571 CB 1.790 15 residues pruned to eliminate duplicates Z: 16 20.248 2.230 0.561 0.623 0.800 0.533 CB 1.671 16 residues pruned to eliminate duplicates Z: 12 5.018 1.619 0.145 0.371 0.909 0.455 CB 1.030 Z: 10 4.523 1.640 0.173 0.561 0.889 0.667 CB 0.831 10 residues pruned to eliminate duplicates Z: 9 7.129 1.988 0.216 0.572 0.750 0.500 CB 1.296 12 residues pruned to eliminate duplicates Z: 9 8.075 1.665 0.662 0.633 0.750 0.250 CB 1.214 6 residues pruned to eliminate duplicates Z: 8 10.250 1.730 0.436 0.715 1.000 0.571 CB 1.283 10 residues pruned to eliminate duplicates Z: 6 9.346 2.084 -0.036 0.858 1.000 0.800 CB 1.532 6 residues pruned to eliminate duplicates Z: 9 6.844 1.721 0.211 0.623 0.875 0.750 CB 1.181 9 residues pruned to eliminate duplicates Z: 13 7.746 1.666 0.369 0.515 0.917 0.583 CB 1.054 12 residues pruned to eliminate duplicates 71 residues left after pruning, divided into chains as follows: A: 8 B: 8 C: 6 D: 11 E: 6 F: 10 G: 16 H: 6 CC for partial structure against native data = 9.72 % ------------------------------------------------------------------------------ Global autotracing cycle 10 = 0.300, Contrast = 0.690, Connect. = 0.674 for dens.mod. cycle 1 = 0.300, Contrast = 0.838, Connect. = 0.710 for dens.mod. cycle 2 = 0.300, Contrast = 0.869, Connect. = 0.733 for dens.mod. cycle 3 = 0.300, Contrast = 0.852, Connect. = 0.739 for dens.mod. cycle 4 = 0.300, Contrast = 0.837, Connect. = 0.742 for dens.mod. cycle 5 = 0.300, Contrast = 0.824, Connect. = 0.743 for dens.mod. cycle 6 = 0.300, Contrast = 0.815, Connect. = 0.744 for dens.mod. cycle 7 = 0.300, Contrast = 0.807, Connect. = 0.745 for dens.mod. cycle 8 = 0.300, Contrast = 0.801, Connect. = 0.747 for dens.mod. cycle 9 = 0.300, Contrast = 0.794, Connect. = 0.748 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 848 peaks > 0.5 sigma used to seed fragment search Space for about 562 unique residues taking solvent into account 178 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 18.001 2.337 0.346 0.745 0.833 0.750 CB 1.592 B: 8 27.353 2.448 0.792 0.794 1.000 1.000 CB 1.821 C: 9 7.786 2.205 0.351 0.460 0.875 0.375 CB 1.100 D: 12 13.234 2.023 0.735 0.732 0.818 0.636 CB 1.127 E: 14 25.625 2.372 0.298 0.928 1.000 1.000 CB 1.616 F: 14 15.388 2.127 0.688 0.807 0.923 0.923 CB 0.986 G: 9 9.160 1.926 0.570 0.712 0.875 0.375 CB 1.010 10 residues pruned to eliminate duplicates H: 6 4.934 2.166 0.278 0.804 0.800 0.600 CB 0.764 6 residues pruned to eliminate duplicates I: 11 11.671 2.206 0.716 0.798 1.000 0.800 CB 0.751 10 residues pruned to eliminate duplicates J: 17 13.077 1.893 0.671 0.373 0.812 0.375 CB 1.457 38 residues pruned to eliminate duplicates K: 9 11.853 1.933 0.800 0.600 0.750 0.500 CB 1.459 L: 6 14.618 2.104 1.175 0.829 0.800 0.600 O 1.344 9 residues pruned to eliminate duplicates M: 13 20.891 2.359 0.220 0.825 0.833 0.667 N 1.897 13 residues pruned to eliminate duplicates N: 8 21.130 2.493 0.518 0.884 1.000 0.857 CB 1.525 O: 6 4.262 2.121 0.641 0.440 0.400 0.400 CB 1.457 P: 7 5.048 1.705 0.439 0.449 0.667 0.167 N 1.327 Q: 10 4.007 1.891 -0.075 0.609 0.889 0.667 CB 0.775 10 residues pruned to eliminate duplicates R: 8 8.303 1.954 0.439 0.457 0.857 0.429 N 1.361 S: 9 7.934 2.401 0.500 0.414 0.625 0.500 CB 1.364 T: 7 2.577 1.453 0.121 0.432 0.667 0.667 N 1.039 U: 10 3.648 1.919 0.196 0.509 0.778 0.556 CB 0.675 V: 11 11.299 1.945 0.794 0.580 0.900 0.500 CB 1.053 16 residues pruned to eliminate duplicates W: 11 11.355 2.206 0.967 0.748 1.000 0.900 CB 0.663 11 residues pruned to eliminate duplicates X: 6 2.976 1.611 0.511 0.331 0.600 0.400 N 1.097 Y: 10 3.666 1.367 0.939 0.253 0.778 0.333 CB 0.787 Z: 8 5.154 2.042 0.267 0.460 0.857 0.429 CB 0.915 Z: 11 2.415 1.605 0.972 0.079 0.500 0.300 CB 0.833 Z: 7 5.487 1.707 0.257 0.421 0.833 0.500 CB 1.360 Z: 9 5.741 1.765 0.187 0.512 1.000 0.625 CB 0.956 6 1.669 1.409 -0.105 0.306 0.800 0.400 CB 0.918 ? Z: 7 4.257 1.528 0.693 0.448 0.833 0.500 C 0.850 Z: 6 2.308 2.269 0.285 0.100 0.400 0.200 CB 1.474 Z: 11 5.167 1.707 0.315 0.316 0.700 0.500 CB 1.275 11 residues pruned to eliminate duplicates Z: 7 3.255 1.697 -0.033 0.549 0.833 0.333 CB 0.927 Z: 6 2.089 1.217 0.356 0.281 0.800 0.600 CB 0.906 6 1.858 1.294 -0.111 0.400 0.800 0.400 O 1.003 ? Z: 7 2.225 1.420 0.621 0.317 0.667 0.500 CB 0.725 Using tripeptides from previous cycle as seeds Z: 6 11.446 2.005 0.875 0.774 1.000 0.400 CB 1.069 Z: 7 9.695 1.905 0.233 0.756 1.000 0.667 O 1.341 7 residues pruned to eliminate duplicates Z: 7 5.142 1.540 0.446 0.444 1.000 0.500 CB 0.999 Z: 9 10.273 2.091 0.351 0.769 1.000 0.750 CB 1.013 9 residues pruned to eliminate duplicates Z: 12 10.161 2.056 0.286 0.518 0.818 0.455 N 1.391 12 residues pruned to eliminate duplicates Z: 12 12.086 2.001 0.508 0.527 0.909 0.545 N 1.293 12 residues pruned to eliminate duplicates Z: 9 10.608 2.112 0.679 0.655 0.750 0.375 CB 1.221 9 residues pruned to eliminate duplicates Z: 13 14.148 1.977 0.884 0.560 0.917 0.583 CB 1.128 13 residues pruned to eliminate duplicates Z: 12 15.536 2.124 0.588 0.657 0.909 0.636 CB 1.321 12 residues pruned to eliminate duplicates Z: 12 9.284 1.950 0.849 0.617 0.909 0.545 CB 0.765 12 residues pruned to eliminate duplicates Z: 12 3.551 1.735 0.685 0.359 0.545 0.182 N 0.782 12 residues pruned to eliminate duplicates Z: 13 4.826 2.008 0.099 0.284 0.667 0.250 CB 1.208 21 residues pruned to eliminate duplicates Z: 16 27.123 2.261 0.445 0.897 1.000 0.867 CB 1.535 15 residues pruned to eliminate duplicates Z: 16 27.000 2.246 0.449 0.852 0.933 0.667 O 1.697 17 residues pruned to eliminate duplicates Z: 15 20.932 2.035 0.557 0.726 0.929 0.571 CB 1.550 15 residues pruned to eliminate duplicates Z: 15 18.644 2.286 0.240 0.871 1.000 0.714 CB 1.282 15 residues pruned to eliminate duplicates Z: 15 22.247 2.188 0.636 0.803 0.857 0.857 CB 1.487 15 residues pruned to eliminate duplicates Z: 13 23.966 2.423 0.364 0.766 0.917 0.667 CB 1.803 22 residues pruned to eliminate duplicates Z: 16 24.750 2.286 0.374 0.849 1.000 0.800 CB 1.507 16 residues pruned to eliminate duplicates Z: 12 19.139 2.281 0.603 0.678 0.818 0.636 N 1.638 12 residues pruned to eliminate duplicates Z: 7 14.743 2.526 0.606 0.656 0.667 0.500 N 1.925 7 residues pruned to eliminate duplicates Z: 18 14.802 2.127 0.773 0.460 0.706 0.471 CB 1.405 18 residues pruned to eliminate duplicates Z: 18 20.139 2.264 0.457 0.629 0.941 0.588 CB 1.394 18 residues pruned to eliminate duplicates Z: 16 17.151 2.150 0.785 0.481 0.800 0.400 CB 1.470 16 residues pruned to eliminate duplicates Z: 15 13.445 2.201 0.442 0.571 0.643 0.571 CB 1.645 15 residues pruned to eliminate duplicates 66 residues left after pruning, divided into chains as follows: A: 9 B: 6 C: 11 D: 6 E: 7 F: 6 G: 6 H: 15 CC for partial structure against native data = 9.30 % ------------------------------------------------------------------------------ Global autotracing cycle 11 = 0.300, Contrast = 0.735, Connect. = 0.670 for dens.mod. cycle 1 = 0.300, Contrast = 0.877, Connect. = 0.704 for dens.mod. cycle 2 = 0.300, Contrast = 0.896, Connect. = 0.729 for dens.mod. cycle 3 = 0.300, Contrast = 0.874, Connect. = 0.734 for dens.mod. cycle 4 = 0.300, Contrast = 0.857, Connect. = 0.736 for dens.mod. cycle 5 = 0.300, Contrast = 0.843, Connect. = 0.739 for dens.mod. cycle 6 = 0.300, Contrast = 0.834, Connect. = 0.740 for dens.mod. cycle 7 = 0.300, Contrast = 0.823, Connect. = 0.742 for dens.mod. cycle 8 = 0.300, Contrast = 0.816, Connect. = 0.744 for dens.mod. cycle 9 = 0.300, Contrast = 0.807, Connect. = 0.745 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 895 peaks > 0.5 sigma used to seed fragment search Space for about 562 unique residues taking solvent into account 167 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 3.683 1.793 0.576 0.242 0.571 0.143 CB 1.161 B: 6 4.225 2.127 0.854 0.509 0.600 0.400 CB 0.791 C: 9 8.325 1.886 0.474 0.710 1.000 0.500 CB 0.875 D: 6 4.981 1.667 1.133 0.330 0.600 0.600 N 1.258 E: 12 7.183 1.902 0.270 0.691 0.818 0.364 CB 0.920 F: 7 5.554 1.943 0.783 0.272 0.500 0.333 O 1.696 G: 7 2.516 2.245 0.032 0.169 0.500 0.333 CB 1.326 H: 10 13.799 2.056 0.686 0.886 1.000 1.000 CB 0.957 9 residues pruned to eliminate duplicates I: 12 5.382 1.768 0.346 0.276 0.636 0.545 CB 1.380 J: 8 4.286 2.279 0.157 0.479 0.571 0.429 CB 1.098 K: 12 8.134 1.708 0.825 0.813 0.909 0.636 CB 0.659 L: 8 10.795 1.892 1.000 0.822 1.000 1.000 CB 0.815 12 residues pruned to eliminate duplicates M: 7 2.394 1.726 0.129 0.477 0.833 0.333 CB 0.616 N: 7 9.449 1.616 0.639 0.841 1.000 0.833 CA 1.086 7 1.672 1.689 0.510 0.405 0.500 0.333 N 0.592 ? 6 1.396 2.103 -0.193 0.405 0.600 0.200 CB 0.677 ? O: 10 6.405 2.033 0.313 0.366 0.889 0.333 CB 1.039 8 residues pruned to eliminate duplicates P: 6 2.664 2.291 0.177 0.539 1.000 0.600 CB 0.425 Q: 6 3.035 1.414 0.529 0.326 0.800 0.400 N 0.951 7 0.650 1.566 0.328 0.249 0.667 0.500 CB 0.256 ? R: 10 4.146 1.877 -0.118 0.393 0.889 0.444 CB 1.052 S: 9 5.873 1.815 0.778 0.228 0.750 0.375 CB 1.178 6 0.936 1.349 0.099 0.386 0.800 0.400 CB 0.399 ? T: 6 3.041 1.371 0.593 0.576 0.800 0.600 CB 0.723 U: 9 3.259 2.022 0.864 0.214 0.500 0.500 CB 0.856 9 residues pruned to eliminate duplicates V: 7 3.707 1.169 0.290 0.807 0.833 0.333 CB 0.921 7 1.973 1.765 -0.055 0.299 0.667 0.500 CB 0.907 ? 6 1.717 1.220 -0.032 0.316 0.800 0.200 CB 0.996 ? Using tripeptides from previous cycle as seeds 8 1.399 1.937 -0.043 0.208 0.571 0.000 CB 0.705 ? W: 10 5.886 2.060 0.148 0.307 0.778 0.444 CB 1.322 10 residues pruned to eliminate duplicates X: 8 8.905 2.200 0.037 0.486 1.000 0.571 CB 1.495 9 residues pruned to eliminate duplicates Y: 12 8.238 1.750 0.575 0.766 0.909 0.727 CB 0.783 9 residues pruned to eliminate duplicates Z: 11 5.773 1.752 0.404 0.760 0.900 0.500 CB 0.655 11 residues pruned to eliminate duplicates Z: 8 8.107 1.984 0.114 0.459 1.000 0.429 CB 1.447 7 residues pruned to eliminate duplicates Z: 8 4.176 1.707 0.839 0.793 0.857 0.714 CB 0.454 8 residues pruned to eliminate duplicates Z: 8 5.338 1.974 0.602 0.703 0.714 0.429 CB 0.742 8 residues pruned to eliminate duplicates Z: 8 7.091 1.975 0.987 0.568 0.714 0.429 N 0.895 8 residues pruned to eliminate duplicates Z: 6 11.194 2.105 1.120 0.832 0.800 0.600 N 1.053 6 residues pruned to eliminate duplicates Z: 8 3.538 1.693 0.344 0.214 0.714 0.429 CB 1.153 Z: 6 2.853 1.542 0.635 0.206 0.800 0.600 CB 0.896 Z: 6 7.602 1.839 0.245 0.850 1.000 0.600 CB 1.100 Z: 6 6.267 1.562 0.541 0.766 1.000 0.400 CB 0.920 Z: 6 3.175 1.815 0.162 0.664 0.800 0.400 CB 0.723 4 residues pruned to eliminate duplicates Z: 8 11.340 1.840 0.518 0.779 0.857 0.857 CB 1.400 7 residues pruned to eliminate duplicates Z: 11 9.577 1.814 0.384 0.756 0.800 0.700 CB 1.200 11 residues pruned to eliminate duplicates Z: 8 10.927 2.486 0.134 0.487 0.857 0.714 CB 1.731 5 residues pruned to eliminate duplicates Z: 11 17.602 2.055 0.408 0.716 1.000 0.700 CB 1.581 10 residues pruned to eliminate duplicates Z: 10 19.543 1.981 0.749 0.687 1.000 0.444 N 1.584 8 residues pruned to eliminate duplicates Z: 9 15.223 2.309 0.213 0.733 0.875 0.750 CB 1.781 11 residues pruned to eliminate duplicates Z: 6 20.081 2.331 1.182 0.523 1.000 0.200 CB 1.727 6 residues pruned to eliminate duplicates Z: 13 10.866 2.151 0.978 0.382 0.583 0.250 N 1.433 9 residues pruned to eliminate duplicates Z: 8 19.832 2.352 0.847 0.755 0.857 0.429 CB 1.604 10 residues pruned to eliminate duplicates Z: 10 16.139 1.916 1.012 0.713 0.889 0.556 CB 1.294 10 residues pruned to eliminate duplicates 55 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 9 D: 12 E: 6 F: 15 CC for partial structure against native data = 9.72 % ------------------------------------------------------------------------------ Global autotracing cycle 12 = 0.300, Contrast = 0.686, Connect. = 0.673 for dens.mod. cycle 1 = 0.300, Contrast = 0.810, Connect. = 0.714 for dens.mod. cycle 2 = 0.300, Contrast = 0.849, Connect. = 0.736 for dens.mod. cycle 3 = 0.300, Contrast = 0.836, Connect. = 0.741 for dens.mod. cycle 4 = 0.300, Contrast = 0.827, Connect. = 0.743 for dens.mod. cycle 5 = 0.300, Contrast = 0.816, Connect. = 0.746 for dens.mod. cycle 6 = 0.300, Contrast = 0.808, Connect. = 0.748 for dens.mod. cycle 7 = 0.300, Contrast = 0.801, Connect. = 0.750 for dens.mod. cycle 8 = 0.300, Contrast = 0.795, Connect. = 0.750 for dens.mod. cycle 9 = 0.300, Contrast = 0.790, Connect. = 0.751 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 874 peaks > 0.5 sigma used to seed fragment search Space for about 562 unique residues taking solvent into account 177 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 24.815 2.298 0.340 0.824 1.000 0.846 CB 1.688 B: 6 5.624 2.348 0.361 0.549 0.800 0.600 CB 0.937 C: 6 8.909 2.338 0.071 0.820 1.000 0.800 CB 1.205 D: 14 6.623 1.929 0.036 0.384 0.769 0.462 CB 1.352 7 residues pruned to eliminate duplicates E: 12 12.607 2.135 0.772 0.821 0.818 0.727 CB 0.929 F: 14 15.630 2.186 0.666 0.637 0.769 0.538 CB 1.360 14 residues pruned to eliminate duplicates G: 12 16.824 2.245 0.504 0.798 0.909 0.727 CB 1.273 11 residues pruned to eliminate duplicates H: 6 2.562 1.984 0.630 0.407 0.600 0.400 CB 0.651 I: 12 11.106 2.133 0.286 0.439 0.909 0.455 CB 1.430 12 residues pruned to eliminate duplicates J: 10 13.008 1.955 0.477 0.832 1.000 0.667 CB 1.127 K: 7 4.569 1.889 -0.259 0.823 0.833 0.500 CB 1.209 7 residues pruned to eliminate duplicates L: 8 12.943 2.165 0.627 0.817 1.000 0.429 CB 1.054 8 residues pruned to eliminate duplicates M: 9 4.155 1.782 0.376 0.299 0.625 0.625 CB 1.200 N: 10 7.128 2.192 0.218 0.366 0.889 0.667 CB 1.156 O: 13 12.824 2.015 0.566 0.826 0.917 0.750 CB 0.966 13 residues pruned to eliminate duplicates P: 6 4.073 1.909 0.576 0.407 0.800 0.400 O 0.835 Q: 6 3.385 1.288 0.465 0.635 0.800 0.600 N 0.884 R: 10 12.334 1.894 0.727 0.632 0.889 0.444 CB 1.249 10 residues pruned to eliminate duplicates S: 6 6.757 2.043 -0.140 0.710 1.000 0.800 CB 1.421 T: 12 12.080 2.163 0.770 0.862 1.000 1.000 CB 0.698 10 residues pruned to eliminate duplicates U: 9 7.088 2.311 0.052 0.524 0.875 0.500 CB 1.151 8 residues pruned to eliminate duplicates V: 9 6.688 2.181 0.083 0.435 1.000 0.625 CB 1.072 W: 8 3.813 1.912 0.285 0.388 0.714 0.571 CB 0.924 9 residues pruned to eliminate duplicates X: 7 3.513 1.488 -0.012 0.767 0.833 0.667 N 0.923 Y: 8 9.774 1.628 0.564 0.768 1.000 0.571 CB 1.144 Z: 9 4.102 1.928 0.469 0.301 0.625 0.500 CB 1.023 9 residues pruned to eliminate duplicates Z: 8 8.700 1.542 0.276 0.888 1.000 0.857 CB 1.204 Z: 9 12.185 2.125 0.838 0.501 1.000 0.625 CB 1.102 Z: 6 2.611 1.381 0.225 0.234 0.800 0.200 CB 1.176 6 residues pruned to eliminate duplicates Z: 7 4.468 2.184 0.018 0.474 0.667 0.667 CB 1.263 7 residues pruned to eliminate duplicates Z: 6 6.037 2.051 0.220 0.539 0.800 0.600 CB 1.298 11 residues pruned to eliminate duplicates Z: 8 6.775 1.581 0.203 0.741 0.857 0.429 CB 1.265 Z: 8 4.958 2.236 0.394 0.548 0.857 0.429 CB 0.669 8 residues pruned to eliminate duplicates Z: 7 3.113 1.353 0.264 0.248 1.000 0.667 CB 0.993 Z: 7 10.455 2.001 0.344 0.659 1.000 0.667 N 1.370 Z: 11 14.392 2.106 0.832 0.604 0.800 0.500 CB 1.336 11 residues pruned to eliminate duplicates Z: 6 5.079 1.594 0.389 0.475 0.800 0.400 N 1.315 Z: 9 6.558 1.834 0.480 0.685 0.875 0.250 CB 0.824 Using tripeptides from previous cycle as seeds Z: 9 3.957 1.715 0.253 0.378 0.625 0.625 CB 1.186 9 residues pruned to eliminate duplicates Z: 10 4.758 1.871 0.521 0.282 0.556 0.333 CB 1.283 10 residues pruned to eliminate duplicates Z: 8 5.436 1.624 0.568 0.494 0.714 0.571 CB 1.136 Z: 7 4.571 1.535 0.204 0.826 0.833 0.667 N 0.914 Z: 7 4.298 1.555 0.014 0.747 0.833 0.500 O 1.071 5 residues pruned to eliminate duplicates Z: 6 4.458 1.808 0.190 0.693 0.600 0.400 N 1.294 Z: 6 3.805 1.871 -0.076 0.315 0.800 0.400 O 1.509 6 residues pruned to eliminate duplicates Z: 10 7.098 2.302 0.007 0.292 0.889 0.444 CB 1.449 11 residues pruned to eliminate duplicates Z: 13 16.156 2.113 0.470 0.809 0.917 0.667 CB 1.251 12 residues pruned to eliminate duplicates Z: 11 17.253 2.319 0.700 0.819 0.900 0.800 CB 1.165 13 residues pruned to eliminate duplicates Z: 14 16.031 1.933 0.561 0.848 1.000 0.769 CB 1.094 14 residues pruned to eliminate duplicates Z: 14 15.560 1.998 0.555 0.834 0.846 0.615 CB 1.231 12 residues pruned to eliminate duplicates Z: 13 10.140 2.047 0.552 0.793 0.750 0.667 CB 0.950 13 residues pruned to eliminate duplicates Z: 14 8.032 1.944 0.290 0.487 0.769 0.615 CB 1.170 14 residues pruned to eliminate duplicates Z: 8 9.604 2.233 0.433 0.796 0.571 0.571 CB 1.532 8 residues pruned to eliminate duplicates Z: 13 15.698 2.198 0.556 0.722 0.833 0.667 CB 1.300 14 residues pruned to eliminate duplicates Z: 13 15.852 2.079 0.575 0.859 0.917 0.833 CB 1.122 14 residues pruned to eliminate duplicates Z: 15 13.690 1.915 0.554 0.780 0.857 0.714 CB 1.120 15 residues pruned to eliminate duplicates Z: 6 7.546 2.350 -0.111 0.589 1.000 0.600 N 1.483 6 residues pruned to eliminate duplicates Z: 7 9.896 2.222 0.076 0.654 1.000 0.333 CB 1.465 8 residues pruned to eliminate duplicates Z: 6 10.722 2.422 0.131 0.825 1.000 0.600 CB 1.321 6 residues pruned to eliminate duplicates Z: 11 14.415 2.044 0.313 0.761 0.800 0.700 O 1.683 10 residues pruned to eliminate duplicates Z: 12 22.175 2.261 0.296 0.841 1.000 0.727 O 1.702 12 residues pruned to eliminate duplicates Z: 6 5.764 2.067 0.165 0.604 0.800 0.400 N 1.212 6 residues pruned to eliminate duplicates Z: 11 33.186 2.502 0.530 0.891 1.000 1.000 CB 1.971 11 residues pruned to eliminate duplicates Z: 15 26.789 2.248 0.530 0.774 0.929 0.643 O 1.760 15 residues pruned to eliminate duplicates Z: 13 32.145 2.496 0.442 0.863 1.000 0.917 CB 1.893 14 residues pruned to eliminate duplicates Z: 13 26.214 2.355 0.500 0.815 0.917 0.750 CB 1.777 11 residues pruned to eliminate duplicates Z: 12 24.590 2.278 0.723 0.708 0.909 0.455 N 1.720 12 residues pruned to eliminate duplicates Z: 16 13.525 2.229 0.484 0.411 0.733 0.400 CB 1.581 16 residues pruned to eliminate duplicates Z: 15 20.134 2.319 0.629 0.568 0.857 0.286 CB 1.555 15 residues pruned to eliminate duplicates Z: 13 33.045 2.464 0.984 0.643 0.917 0.500 CB 1.862 14 residues pruned to eliminate duplicates Z: 14 25.446 2.278 0.824 0.736 0.769 0.538 CB 1.786 14 residues pruned to eliminate duplicates Z: 12 27.138 2.423 0.642 0.804 1.000 0.545 CB 1.577 12 residues pruned to eliminate duplicates 64 residues left after pruning, divided into chains as follows: A: 8 B: 7 C: 10 D: 12 E: 12 F: 15 CC for partial structure against native data = 8.11 % ------------------------------------------------------------------------------ Global autotracing cycle 13 = 0.300, Contrast = 0.720, Connect. = 0.679 for dens.mod. cycle 1 = 0.300, Contrast = 0.864, Connect. = 0.715 for dens.mod. cycle 2 = 0.300, Contrast = 0.879, Connect. = 0.736 for dens.mod. cycle 3 = 0.300, Contrast = 0.856, Connect. = 0.740 for dens.mod. cycle 4 = 0.300, Contrast = 0.837, Connect. = 0.743 for dens.mod. cycle 5 = 0.300, Contrast = 0.822, Connect. = 0.744 for dens.mod. cycle 6 = 0.300, Contrast = 0.810, Connect. = 0.745 for dens.mod. cycle 7 = 0.300, Contrast = 0.799, Connect. = 0.747 for dens.mod. cycle 8 = 0.300, Contrast = 0.791, Connect. = 0.748 for dens.mod. cycle 9 = 0.300, Contrast = 0.784, Connect. = 0.748 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 823 peaks > 0.5 sigma used to seed fragment search Space for about 562 unique residues taking solvent into account 169 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 12.822 2.181 0.124 0.855 1.000 0.625 CB 1.364 B: 8 10.161 2.073 0.720 0.592 0.714 0.429 O 1.381 5 residues pruned to eliminate duplicates C: 8 7.269 2.159 0.209 0.620 0.714 0.571 CB 1.316 D: 8 9.799 2.279 0.413 0.690 0.714 0.429 N 1.353 E: 7 6.970 2.113 -0.064 0.392 1.000 0.500 CB 1.612 7 residues pruned to eliminate duplicates F: 8 8.589 2.357 0.452 0.797 0.714 0.571 CB 1.023 7 residues pruned to eliminate duplicates G: 7 3.625 1.641 0.180 0.424 0.667 0.500 CB 1.240 H: 10 5.666 1.844 0.677 0.256 0.889 0.333 CB 0.909 I: 7 6.458 1.703 0.145 0.641 1.000 0.833 N 1.185 J: 7 2.539 2.053 0.771 0.255 0.333 0.000 N 1.133 K: 7 10.034 1.685 0.801 0.831 1.000 0.333 N 1.014 L: 8 5.424 1.782 1.195 0.378 0.857 0.429 CB 0.696 M: 14 10.647 1.859 0.629 0.834 0.923 0.846 CB 0.792 9 residues pruned to eliminate duplicates N: 14 9.245 1.948 0.593 0.376 0.769 0.615 CB 1.227 11 residues pruned to eliminate duplicates O: 7 6.661 2.214 -0.061 0.541 1.000 0.667 CB 1.257 P: 6 4.521 1.387 1.170 0.680 0.600 0.600 CA 0.949 Q: 8 4.222 1.803 0.441 0.354 0.714 0.429 CB 1.007 R: 9 4.729 1.684 0.923 0.592 0.625 0.500 CB 0.757 S: 6 2.863 2.198 -0.027 0.872 1.000 1.000 CB 0.436 5 residues pruned to eliminate duplicates T: 8 4.693 1.738 0.273 0.341 0.857 0.571 CB 1.113 7 1.754 1.656 0.378 0.183 0.667 0.167 CB 0.689 ? U: 8 9.065 1.987 0.454 0.492 0.857 0.429 N 1.394 8 residues pruned to eliminate duplicates 8 0.912 1.246 -0.022 0.218 0.571 0.429 O 0.689 ? V: 6 5.388 1.701 0.216 0.791 0.800 0.800 O 1.128 W: 7 6.780 1.949 0.798 0.446 0.667 0.667 C 1.253 6 0.776 1.065 0.325 0.282 0.600 0.400 CB 0.524 ? X: 6 2.373 1.287 0.293 0.389 1.000 0.800 O 0.717 Y: 11 8.430 1.899 0.303 0.504 1.000 0.500 CB 1.072 8 residues pruned to eliminate duplicates Z: 11 5.861 1.893 -0.161 0.464 0.900 0.400 N 1.345 Z: 8 7.589 1.895 0.244 0.535 0.714 0.429 CB 1.646 Z: 7 3.447 1.636 0.664 0.083 0.833 0.333 N 1.063 Z: 8 4.141 1.721 0.748 0.329 0.571 0.286 CB 1.098 8 residues pruned to eliminate duplicates 6 1.401 1.491 0.135 0.126 0.600 0.400 CB 0.986 ? Using tripeptides from previous cycle as seeds 6 1.918 1.460 -0.230 0.477 0.800 0.200 O 0.976 ? 6 1.531 1.473 0.164 0.411 0.600 0.200 O 0.731 ? Z: 8 3.401 1.595 0.487 0.343 0.571 0.286 CB 1.125 6 residues pruned to eliminate duplicates Z: 6 6.189 1.292 0.612 0.861 1.000 1.000 N 0.976 6 residues pruned to eliminate duplicates Z: 6 3.034 1.501 0.475 0.101 0.800 0.400 N 1.274 Z: 6 2.122 1.329 0.091 0.466 1.000 1.000 CB 0.678 6 residues pruned to eliminate duplicates Z: 9 2.388 1.347 0.326 0.062 1.000 0.500 CB 0.840 8 residues pruned to eliminate duplicates Z: 12 15.833 2.193 0.457 0.816 0.909 0.636 CB 1.249 13 residues pruned to eliminate duplicates Z: 10 12.827 2.069 0.549 0.875 1.000 0.444 CB 0.970 10 residues pruned to eliminate duplicates Z: 11 12.382 2.145 0.329 0.511 0.900 0.800 CB 1.509 11 residues pruned to eliminate duplicates Z: 11 8.912 2.007 0.281 0.501 1.000 0.600 CB 1.095 11 residues pruned to eliminate duplicates Z: 10 11.544 2.282 0.341 0.619 0.889 0.556 CB 1.263 10 residues pruned to eliminate duplicates Z: 7 10.493 2.400 0.233 0.705 0.833 0.500 CB 1.442 7 residues pruned to eliminate duplicates Z: 9 10.550 2.142 0.625 0.610 0.875 0.750 CB 1.103 9 residues pruned to eliminate duplicates Z: 11 9.016 2.034 0.600 0.695 0.700 0.500 CB 1.047 11 residues pruned to eliminate duplicates Z: 7 7.614 2.287 0.605 0.752 0.833 0.833 CB 0.812 7 residues pruned to eliminate duplicates Z: 10 8.967 2.015 0.576 0.698 0.778 0.667 CB 1.009 10 residues pruned to eliminate duplicates Z: 10 4.207 1.794 -0.245 0.383 0.778 0.444 N 1.508 10 residues pruned to eliminate duplicates Z: 9 4.741 1.900 -0.085 0.444 0.750 0.125 CB 1.362 9 residues pruned to eliminate duplicates Z: 10 3.940 1.712 -0.085 0.334 0.889 0.333 CB 1.131 10 residues pruned to eliminate duplicates Z: 11 4.776 1.572 0.122 0.474 0.800 0.500 CB 1.099 16 residues pruned to eliminate duplicates Z: 9 12.186 2.133 0.622 0.673 0.750 0.625 CB 1.416 9 residues pruned to eliminate duplicates Z: 11 15.249 2.219 0.503 0.547 0.900 0.400 N 1.535 9 residues pruned to eliminate duplicates Z: 10 21.085 2.302 0.297 0.719 1.000 0.778 CB 1.930 11 residues pruned to eliminate duplicates Z: 10 16.566 2.220 0.458 0.798 0.889 0.889 CB 1.478 22 residues pruned to eliminate duplicates Z: 11 14.583 2.014 0.502 0.651 0.900 0.700 O 1.472 12 residues pruned to eliminate duplicates Z: 10 18.990 2.143 0.737 0.665 0.889 0.667 O 1.643 10 residues pruned to eliminate duplicates Z: 9 13.915 2.173 0.210 0.618 1.000 0.750 CB 1.674 9 residues pruned to eliminate duplicates Z: 8 8.412 1.792 0.677 0.389 0.857 0.429 N 1.389 8 residues pruned to eliminate duplicates Z: 13 19.654 2.108 0.896 0.422 0.917 0.500 CB 1.679 9 residues pruned to eliminate duplicates Z: 13 17.141 2.077 0.250 0.726 0.917 0.583 CB 1.696 13 residues pruned to eliminate duplicates Z: 14 6.633 1.840 0.684 0.355 0.538 0.462 CB 1.289 14 residues pruned to eliminate duplicates Z: 8 3.689 1.990 0.398 0.338 0.714 0.429 CB 0.837 62 residues left after pruning, divided into chains as follows: A: 11 B: 8 C: 7 D: 8 E: 13 F: 15 CC for partial structure against native data = 9.89 % ------------------------------------------------------------------------------ Global autotracing cycle 14 = 0.300, Contrast = 0.627, Connect. = 0.673 for dens.mod. cycle 1 = 0.300, Contrast = 0.763, Connect. = 0.709 for dens.mod. cycle 2 = 0.300, Contrast = 0.802, Connect. = 0.731 for dens.mod. cycle 3 = 0.300, Contrast = 0.793, Connect. = 0.737 for dens.mod. cycle 4 = 0.300, Contrast = 0.784, Connect. = 0.741 for dens.mod. cycle 5 = 0.300, Contrast = 0.777, Connect. = 0.744 for dens.mod. cycle 6 = 0.300, Contrast = 0.772, Connect. = 0.746 for dens.mod. cycle 7 = 0.300, Contrast = 0.768, Connect. = 0.748 for dens.mod. cycle 8 = 0.300, Contrast = 0.764, Connect. = 0.750 for dens.mod. cycle 9 = 0.300, Contrast = 0.761, Connect. = 0.751 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 860 peaks > 0.5 sigma used to seed fragment search Space for about 562 unique residues taking solvent into account 177 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 16.981 1.898 0.526 0.897 1.000 1.000 CB 1.586 B: 11 24.907 2.237 0.935 0.714 0.800 0.600 CB 1.873 5 residues pruned to eliminate duplicates C: 6 4.428 1.468 0.716 0.662 0.800 0.600 CB 0.846 D: 6 8.407 2.354 0.709 0.422 0.600 0.600 CB 1.690 E: 7 6.594 1.993 0.521 0.802 0.667 0.500 CB 1.023 F: 12 15.713 2.074 0.448 0.795 0.909 0.636 CB 1.341 G: 7 5.952 2.384 -0.246 0.451 1.000 0.667 CB 1.422 H: 7 4.241 2.411 -0.182 0.378 0.833 0.500 CB 1.200 7 residues pruned to eliminate duplicates I: 8 9.020 2.181 0.163 0.815 0.857 0.571 CB 1.192 J: 7 7.082 1.989 0.286 0.475 0.833 0.667 N 1.392 K: 11 7.835 1.905 0.457 0.802 0.900 0.700 CB 0.762 L: 7 4.220 2.184 -0.083 0.856 1.000 1.000 CB 0.634 7 residues pruned to eliminate duplicates M: 7 5.604 1.853 0.597 0.306 0.667 0.333 CB 1.439 N: 13 4.961 2.028 0.501 0.251 0.583 0.250 CB 1.074 O: 11 5.627 2.008 0.338 0.794 0.800 0.800 CB 0.640 11 residues pruned to eliminate duplicates P: 10 12.243 2.101 0.187 0.743 1.000 0.667 CB 1.316 Q: 6 4.013 1.908 0.465 0.423 1.000 0.400 CB 0.695 R: 13 11.787 2.064 0.770 0.305 0.667 0.583 CB 1.736 13 residues pruned to eliminate duplicates S: 13 12.649 2.153 0.458 0.905 1.000 1.000 CB 0.828 11 residues pruned to eliminate duplicates T: 6 7.503 2.071 0.304 0.578 0.800 0.800 CB 1.441 U: 13 8.698 1.924 -0.117 0.540 0.917 0.500 CB 1.550 8 residues pruned to eliminate duplicates V: 6 7.891 1.855 0.320 0.592 1.000 0.600 O 1.321 W: 6 3.420 1.979 0.042 0.783 0.800 0.400 CB 0.722 X: 13 7.544 1.791 0.966 0.293 0.667 0.333 N 1.170 Y: 6 4.902 2.118 0.638 0.485 0.800 0.600 CB 0.802 Z: 6 4.565 1.750 0.725 0.298 0.600 0.200 N 1.411 Z: 6 2.719 1.800 0.135 0.510 0.800 0.400 CB 0.737 Z: 7 7.871 1.462 0.452 0.800 1.000 0.833 CB 1.164 Z: 14 9.280 2.086 0.183 0.370 0.923 0.462 CB 1.299 7 residues pruned to eliminate duplicates Z: 8 7.826 1.707 0.099 0.681 1.000 0.857 N 1.336 Z: 13 23.476 2.191 0.328 0.805 1.000 0.917 CB 1.785 13 residues pruned to eliminate duplicates Z: 14 3.474 1.861 0.195 0.311 0.769 0.538 CB 0.694 6 residues pruned to eliminate duplicates Z: 6 2.189 1.521 0.819 0.294 0.600 0.400 O 0.743 6 residues pruned to eliminate duplicates 7 1.774 1.736 0.472 0.370 0.667 0.500 CB 0.489 ? Z: 7 3.454 1.555 0.380 0.540 0.667 0.167 N 0.948 Z: 8 4.683 1.859 0.173 0.541 0.714 0.714 CB 1.091 8 residues pruned to eliminate duplicates Z: 10 5.575 2.417 -0.148 0.465 0.778 0.556 CB 1.202 10 residues pruned to eliminate duplicates Z: 8 2.740 1.547 0.161 0.201 0.714 0.429 CB 1.151 Z: 11 7.080 1.711 0.176 0.490 0.800 0.400 N 1.405 16 residues pruned to eliminate duplicates Z: 6 3.198 1.472 0.715 0.546 0.800 0.600 CB 0.677 6 residues pruned to eliminate duplicates Z: 10 4.662 1.714 0.360 0.162 0.889 0.333 CB 1.134 Z: 7 6.665 1.551 0.087 0.690 1.000 0.667 O 1.358 7 residues pruned to eliminate duplicates 6 1.486 1.525 0.515 0.457 0.600 0.400 CB 0.501 ? Z: 11 3.533 1.680 0.085 0.150 0.800 0.300 CB 1.180 10 residues pruned to eliminate duplicates Z: 8 3.635 1.811 0.383 0.256 0.571 0.429 N 1.270 8 residues pruned to eliminate duplicates Z: 8 4.782 1.632 0.007 0.791 0.857 0.571 CB 0.993 8 residues pruned to eliminate duplicates Z: 11 11.224 2.175 0.709 0.343 0.700 0.400 CB 1.619 11 residues pruned to eliminate duplicates 6 1.621 1.530 0.348 0.306 0.600 0.400 O 0.727 ? Z: 7 3.945 1.834 0.549 0.163 0.833 0.500 CB 1.026 Z: 8 3.997 1.994 0.129 0.071 1.000 0.286 CB 1.175 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 7.489 2.658 -0.030 0.626 0.833 0.333 CB 1.264 7 residues pruned to eliminate duplicates Z: 8 4.789 2.388 0.025 0.567 0.857 0.429 CB 0.809 7 residues pruned to eliminate duplicates Z: 6 5.948 1.873 0.158 0.326 1.000 0.400 N 1.486 6 residues pruned to eliminate duplicates Z: 10 11.269 2.429 0.141 0.450 1.000 0.444 CB 1.426 11 residues pruned to eliminate duplicates Z: 9 7.395 1.738 0.282 0.587 0.875 0.625 N 1.233 13 residues pruned to eliminate duplicates Z: 8 5.965 1.640 0.187 0.536 1.000 0.571 N 1.118 8 residues pruned to eliminate duplicates Z: 10 7.440 1.889 0.267 0.448 0.778 0.444 N 1.406 10 residues pruned to eliminate duplicates Z: 12 5.549 1.656 0.700 0.159 0.818 0.364 CB 1.103 5 residues pruned to eliminate duplicates Z: 6 6.351 1.972 -0.017 0.714 1.000 0.400 CB 1.207 6 residues pruned to eliminate duplicates Z: 10 2.462 1.718 0.452 0.121 0.556 0.222 CB 0.954 10 residues pruned to eliminate duplicates Z: 8 4.597 2.053 0.085 0.098 0.857 0.000 CB 1.520 8 residues pruned to eliminate duplicates Z: 9 4.537 1.864 0.226 0.094 1.000 0.250 CB 1.181 9 residues pruned to eliminate duplicates Z: 7 3.719 2.155 -0.089 0.118 0.833 0.333 CB 1.504 7 residues pruned to eliminate duplicates Z: 8 4.086 1.909 0.279 0.127 0.714 0.143 CB 1.414 8 residues pruned to eliminate duplicates Z: 9 3.798 1.956 0.044 0.066 0.750 0.000 CB 1.551 9 residues pruned to eliminate duplicates Z: 8 13.743 2.389 0.511 0.628 0.857 0.429 N 1.488 8 residues pruned to eliminate duplicates Z: 9 12.005 2.257 0.524 0.465 0.875 0.500 N 1.461 9 residues pruned to eliminate duplicates Z: 11 13.703 2.248 0.636 0.705 0.700 0.400 CB 1.397 19 residues pruned to eliminate duplicates Z: 13 12.765 2.039 0.232 0.788 0.917 0.583 CB 1.242 11 residues pruned to eliminate duplicates Z: 9 11.869 2.159 0.642 0.758 0.875 0.625 CB 1.075 9 residues pruned to eliminate duplicates Z: 12 9.613 2.081 0.484 0.690 0.727 0.273 CB 1.084 12 residues pruned to eliminate duplicates Z: 15 10.712 1.890 0.003 0.652 0.929 0.429 CB 1.411 14 residues pruned to eliminate duplicates Z: 12 10.265 2.036 0.197 0.682 0.909 0.364 CB 1.182 12 residues pruned to eliminate duplicates Z: 17 9.827 1.839 0.113 0.489 0.875 0.438 CB 1.387 13 residues pruned to eliminate duplicates Z: 9 11.685 2.206 0.065 0.823 1.000 0.875 CB 1.329 9 residues pruned to eliminate duplicates Z: 15 12.214 1.963 0.086 0.661 0.929 0.429 CB 1.420 16 residues pruned to eliminate duplicates Z: 8 9.286 2.162 -0.199 0.797 1.000 0.714 CB 1.563 8 residues pruned to eliminate duplicates Z: 8 19.790 2.190 0.931 0.716 0.857 0.143 N 1.696 17 residues pruned to eliminate duplicates Z: 8 16.447 2.215 0.746 0.859 1.000 0.571 CB 1.183 8 residues pruned to eliminate duplicates Z: 8 12.926 2.197 0.425 0.832 1.000 0.286 CB 1.171 8 residues pruned to eliminate duplicates Z: 14 11.227 1.971 0.217 0.603 0.846 0.154 CB 1.391 14 residues pruned to eliminate duplicates Z: 7 3.991 2.116 0.181 0.285 0.500 0.333 N 1.661 7 residues pruned to eliminate duplicates Z: 12 14.117 2.370 0.447 0.413 0.727 0.273 N 1.868 22 residues pruned to eliminate duplicates Z: 16 20.853 2.299 0.563 0.532 0.800 0.400 CB 1.814 16 residues pruned to eliminate duplicates Z: 17 18.351 2.189 0.432 0.497 0.812 0.562 CB 1.807 14 residues pruned to eliminate duplicates Z: 14 24.265 2.111 0.773 0.779 0.846 0.692 CB 1.662 17 residues pruned to eliminate duplicates Z: 13 30.376 2.381 0.704 0.766 0.917 0.750 CB 1.863 14 residues pruned to eliminate duplicates Z: 12 26.309 2.420 0.262 0.795 1.000 0.818 CB 2.005 12 residues pruned to eliminate duplicates Z: 17 12.059 2.282 0.394 0.406 0.625 0.438 CB 1.674 17 residues pruned to eliminate duplicates Z: 17 23.732 2.298 0.754 0.478 0.812 0.438 N 1.853 17 residues pruned to eliminate duplicates Z: 12 15.715 2.338 0.657 0.430 0.727 0.364 N 1.808 12 residues pruned to eliminate duplicates Z: 13 15.732 2.276 0.551 0.371 0.833 0.333 N 1.774 13 residues pruned to eliminate duplicates Z: 22 8.897 2.047 0.527 0.255 0.619 0.286 N 1.330 31 residues pruned to eliminate duplicates 70 residues left after pruning, divided into chains as follows: A: 11 B: 14 C: 11 D: 9 E: 13 F: 12 CC for partial structure against native data = 10.85 % ------------------------------------------------------------------------------ Global autotracing cycle 15 = 0.300, Contrast = 0.718, Connect. = 0.677 for dens.mod. cycle 1 = 0.300, Contrast = 0.856, Connect. = 0.711 for dens.mod. cycle 2 = 0.300, Contrast = 0.877, Connect. = 0.734 for dens.mod. cycle 3 = 0.300, Contrast = 0.848, Connect. = 0.738 for dens.mod. cycle 4 = 0.300, Contrast = 0.829, Connect. = 0.742 for dens.mod. cycle 5 = 0.300, Contrast = 0.815, Connect. = 0.744 for dens.mod. cycle 6 = 0.300, Contrast = 0.804, Connect. = 0.747 for dens.mod. cycle 7 = 0.300, Contrast = 0.794, Connect. = 0.748 for dens.mod. cycle 8 = 0.300, Contrast = 0.787, Connect. = 0.749 for dens.mod. cycle 9 = 0.300, Contrast = 0.781, Connect. = 0.750 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 856 peaks > 0.5 sigma used to seed fragment search Space for about 562 unique residues taking solvent into account 186 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 9.625 2.072 0.537 0.767 0.700 0.300 CB 1.078 B: 7 4.719 1.953 0.533 0.249 0.667 0.500 N 1.290 C: 6 3.397 2.362 -0.149 0.663 0.600 0.400 CB 1.083 D: 8 7.163 2.214 0.213 0.508 0.857 0.286 CB 1.167 E: 6 11.386 2.140 0.732 0.604 1.000 0.600 N 1.244 F: 8 7.930 1.997 0.208 0.664 0.714 0.429 CB 1.494 G: 7 7.125 1.757 0.296 0.667 1.000 0.833 CB 1.095 H: 6 3.150 1.711 0.409 0.287 0.600 0.600 O 1.237 I: 6 6.210 2.311 1.310 0.691 0.600 0.600 CB 0.727 J: 6 4.223 1.644 0.591 0.349 0.800 0.200 CB 1.064 K: 6 2.438 2.182 -0.084 0.459 0.400 0.200 CB 1.422 L: 6 8.756 2.178 0.824 0.546 0.800 0.600 N 1.178 M: 15 9.824 1.985 0.282 0.433 0.857 0.429 CB 1.291 8 residues pruned to eliminate duplicates N: 7 6.641 1.565 0.201 0.709 1.000 1.000 C 1.193 O: 7 3.666 1.530 -0.114 0.709 0.833 0.833 CB 1.095 7 residues pruned to eliminate duplicates P: 6 3.394 2.147 0.455 0.277 0.600 0.600 CB 1.041 Q: 9 5.031 1.582 0.286 0.696 0.875 0.750 CB 0.836 9 residues pruned to eliminate duplicates R: 7 2.292 1.647 0.058 0.659 0.833 0.833 CB 0.556 S: 6 5.487 1.447 0.751 0.685 1.000 0.600 CB 0.817 T: 6 12.859 1.736 0.549 0.858 1.000 0.800 O 1.574 U: 7 7.151 2.115 0.406 0.369 0.833 0.500 CB 1.355 7 residues pruned to eliminate duplicates V: 6 3.687 2.274 0.643 0.152 0.400 0.400 CB 1.694 W: 7 3.914 1.974 0.207 0.528 0.667 0.667 CB 0.979 7 residues pruned to eliminate duplicates X: 8 3.933 1.722 0.173 0.443 0.571 0.429 CB 1.367 Y: 8 3.200 1.649 0.211 0.268 0.857 0.714 CB 0.920 Z: 8 2.772 1.669 0.296 0.203 0.571 0.571 CB 1.205 Z: 9 3.545 1.498 0.730 0.246 0.625 0.250 CB 1.038 8 residues pruned to eliminate duplicates Z: 15 5.892 1.971 0.035 0.313 0.857 0.357 CB 1.107 15 residues pruned to eliminate duplicates Z: 8 6.919 1.905 0.074 0.794 0.857 0.714 CB 1.153 8 residues pruned to eliminate duplicates 6 0.975 1.592 0.220 0.286 0.800 0.600 CB 0.357 ? Z: 14 9.173 1.944 0.416 0.512 0.769 0.231 CB 1.187 14 residues pruned to eliminate duplicates Z: 9 5.381 1.916 -0.064 0.421 0.875 0.375 CB 1.316 9 residues pruned to eliminate duplicates Z: 7 8.171 1.878 0.347 0.478 1.000 0.333 CB 1.348 7 0.933 1.139 -0.178 0.231 0.833 0.333 CB 0.668 ? 6 1.251 1.065 0.342 0.305 0.600 0.400 N 0.810 ? Z: 7 3.981 1.937 0.466 0.778 1.000 0.667 CB 0.448 7 residues pruned to eliminate duplicates Z: 12 5.557 1.831 0.393 0.206 0.636 0.364 C 1.461 Z: 9 2.118 1.156 0.244 0.319 0.875 0.375 CB 0.727 Z: 7 5.563 1.362 0.368 0.547 1.000 0.833 CB 1.165 Z: 6 3.662 1.707 -0.053 0.482 0.800 0.600 CB 1.289 Z: 7 2.194 1.218 0.228 0.454 0.833 0.500 CB 0.753 Using tripeptides from previous cycle as seeds Z: 6 2.396 1.885 -0.090 0.143 0.800 0.200 CB 1.215 Z: 6 2.354 1.767 0.272 0.147 0.600 0.000 N 1.206 6 residues pruned to eliminate duplicates Z: 8 4.025 1.730 0.140 0.183 0.857 0.286 N 1.318 12 residues pruned to eliminate duplicates 6 1.837 1.230 0.076 0.274 1.000 0.400 O 0.801 ? Z: 7 5.238 1.797 0.077 0.464 0.833 0.500 O 1.376 7 residues pruned to eliminate duplicates Z: 8 7.732 2.253 0.048 0.532 0.857 0.429 CB 1.399 8 residues pruned to eliminate duplicates Z: 13 8.971 2.161 0.081 0.468 0.917 0.417 CB 1.249 13 residues pruned to eliminate duplicates Z: 13 10.937 2.103 0.435 0.507 0.833 0.333 CB 1.247 13 residues pruned to eliminate duplicates Z: 13 10.821 2.156 0.031 0.452 0.917 0.333 CB 1.611 14 residues pruned to eliminate duplicates Z: 6 2.120 1.527 0.572 0.301 0.600 0.400 N 0.822 Z: 7 2.653 1.601 0.465 0.247 0.667 0.000 CB 0.928 6 residues pruned to eliminate duplicates 7 0.991 1.122 0.403 0.139 0.500 0.167 O 0.804 ? Z: 9 11.177 1.904 0.142 0.800 0.875 0.375 CB 1.598 9 residues pruned to eliminate duplicates Z: 7 9.727 1.950 0.727 0.736 0.833 0.667 N 1.145 7 residues pruned to eliminate duplicates Z: 10 11.171 1.788 0.551 0.789 1.000 0.556 CB 1.042 8 residues pruned to eliminate duplicates Z: 10 13.747 1.813 0.376 0.809 1.000 0.444 CB 1.403 10 residues pruned to eliminate duplicates Z: 10 14.043 1.801 0.385 0.864 1.000 0.556 CB 1.376 10 residues pruned to eliminate duplicates Z: 9 12.465 1.925 0.817 0.720 0.875 0.375 CB 1.180 9 residues pruned to eliminate duplicates Z: 8 7.611 1.933 0.448 0.343 0.857 0.000 N 1.422 Z: 7 20.439 2.324 0.671 0.783 0.833 0.500 O 2.009 15 residues pruned to eliminate duplicates Z: 10 15.720 2.261 0.500 0.623 0.889 0.667 CB 1.547 6 residues pruned to eliminate duplicates Z: 15 11.032 1.807 0.234 0.667 0.929 0.571 O 1.220 15 residues pruned to eliminate duplicates Z: 10 10.668 2.329 0.525 0.406 0.778 0.667 CB 1.421 10 residues pruned to eliminate duplicates Z: 12 13.491 2.159 0.400 0.601 0.818 0.545 CB 1.494 12 residues pruned to eliminate duplicates Z: 10 22.511 2.134 1.105 0.745 0.778 0.778 CB 1.726 9 residues pruned to eliminate duplicates Z: 9 18.242 2.094 0.861 0.837 0.875 0.750 CB 1.415 9 residues pruned to eliminate duplicates Z: 6 7.649 1.800 0.456 0.605 1.000 0.400 CB 1.182 5 residues pruned to eliminate duplicates Z: 9 22.105 2.126 0.738 0.811 0.875 0.500 N 1.843 9 residues pruned to eliminate duplicates Z: 7 2.411 1.988 0.162 0.403 0.500 0.500 CB 0.944 Z: 7 5.185 1.946 0.572 0.529 0.667 0.167 CB 1.009 7 residues pruned to eliminate duplicates Z: 8 6.133 2.021 0.160 0.307 0.857 0.429 N 1.430 8 residues pruned to eliminate duplicates Z: 10 7.458 2.165 0.329 0.443 0.778 0.556 CB 1.179 9 residues pruned to eliminate duplicates Z: 8 7.676 1.930 0.502 0.689 0.714 0.571 CB 1.178 9 residues pruned to eliminate duplicates Z: 10 10.962 1.953 0.875 0.622 0.778 0.444 CB 1.143 10 residues pruned to eliminate duplicates Z: 10 9.873 2.050 0.889 0.624 0.889 0.556 CB 0.851 10 residues pruned to eliminate duplicates Z: 11 9.526 2.146 0.494 0.685 0.700 0.500 CB 1.133 11 residues pruned to eliminate duplicates 86 residues left after pruning, divided into chains as follows: A: 6 B: 9 C: 7 D: 7 E: 10 F: 14 G: 10 H: 13 I: 10 CC for partial structure against native data = 13.01 % ------------------------------------------------------------------------------ Global autotracing cycle 16 = 0.300, Contrast = 0.711, Connect. = 0.678 for dens.mod. cycle 1 = 0.300, Contrast = 0.831, Connect. = 0.706 for dens.mod. cycle 2 = 0.300, Contrast = 0.862, Connect. = 0.733 for dens.mod. cycle 3 = 0.300, Contrast = 0.844, Connect. = 0.738 for dens.mod. cycle 4 = 0.300, Contrast = 0.829, Connect. = 0.741 for dens.mod. cycle 5 = 0.300, Contrast = 0.816, Connect. = 0.743 for dens.mod. cycle 6 = 0.300, Contrast = 0.805, Connect. = 0.744 for dens.mod. cycle 7 = 0.300, Contrast = 0.798, Connect. = 0.745 for dens.mod. cycle 8 = 0.300, Contrast = 0.789, Connect. = 0.745 for dens.mod. cycle 9 = 0.300, Contrast = 0.784, Connect. = 0.747 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 873 peaks > 0.5 sigma used to seed fragment search Space for about 562 unique residues taking solvent into account 193 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 14.393 2.403 0.570 0.612 0.800 0.600 CB 1.919 B: 6 4.885 2.108 -0.056 0.668 0.800 0.400 N 1.175 C: 7 12.590 2.376 0.704 0.406 1.000 0.500 CB 1.401 D: 6 4.934 1.959 0.359 0.298 0.800 0.400 CB 1.298 7 0.949 1.967 -0.017 0.233 0.333 0.167 CB 0.820 ? E: 6 8.312 1.940 0.299 0.809 1.000 0.600 CB 1.127 F: 6 4.379 2.134 0.525 0.342 0.600 0.400 N 1.191 G: 6 6.454 2.095 0.244 0.719 0.800 0.400 CB 1.136 H: 6 3.257 1.778 -0.065 0.741 0.800 0.400 CB 0.882 I: 8 4.246 2.009 0.744 0.243 0.571 0.286 CB 1.079 J: 8 4.015 1.978 0.686 0.101 0.571 0.286 CB 1.325 K: 8 3.805 1.800 0.222 0.240 0.571 0.429 CB 1.545 L: 11 6.340 1.647 0.369 0.717 0.900 0.600 CB 0.812 M: 6 6.665 1.982 0.501 0.361 0.800 0.600 N 1.454 N: 7 5.556 1.698 0.455 0.792 1.000 0.833 CB 0.710 O: 8 13.200 1.936 0.323 0.775 1.000 0.429 O 1.527 P: 9 5.040 2.066 0.322 0.353 0.500 0.250 N 1.529 Q: 7 6.304 2.363 0.328 0.394 0.833 0.500 CB 1.100 7 residues pruned to eliminate duplicates R: 6 4.015 1.869 -0.058 0.375 1.000 0.600 CB 1.165 S: 7 8.031 1.825 0.497 0.499 0.833 0.500 CB 1.442 7 residues pruned to eliminate duplicates T: 10 3.896 1.822 0.230 0.240 0.556 0.333 CB 1.411 U: 7 5.761 2.151 0.216 0.698 0.667 0.500 CB 1.126 15 residues pruned to eliminate duplicates V: 6 5.534 1.498 0.457 0.539 1.000 0.800 N 1.091 W: 7 11.328 1.991 0.170 0.575 1.000 0.500 O 1.847 6 residues pruned to eliminate duplicates X: 8 3.291 1.645 0.199 0.218 0.714 0.286 CB 1.231 Y: 14 6.785 1.874 0.018 0.453 0.846 0.462 CB 1.223 Z: 6 3.626 1.562 0.009 0.535 1.000 0.600 CB 0.995 Z: 7 2.745 1.525 0.545 0.400 0.833 0.500 N 0.634 Z: 6 2.585 1.284 0.400 0.653 0.600 0.600 CB 0.929 Z: 6 3.645 1.569 0.144 0.381 0.800 0.400 N 1.289 Z: 8 12.927 1.563 1.132 0.806 1.000 0.857 CB 1.123 Z: 7 3.199 1.958 0.429 0.280 0.667 0.333 CB 0.897 7 1.953 1.491 0.219 0.291 0.667 0.500 CB 0.832 ? Z: 6 2.379 1.534 0.315 0.288 0.600 0.600 O 1.115 6 1.398 1.145 0.189 0.428 0.800 0.400 CB 0.618 ? Z: 6 2.514 1.838 -0.073 0.531 0.800 0.400 N 0.800 Z: 7 8.431 2.220 0.342 0.602 0.833 0.833 CB 1.258 13 residues pruned to eliminate duplicates Z: 12 6.812 2.059 0.211 0.477 0.727 0.545 CB 1.159 12 residues pruned to eliminate duplicates Z: 7 3.041 1.461 -0.076 0.396 0.833 0.333 CB 1.232 5 residues pruned to eliminate duplicates Z: 6 3.657 1.759 -0.090 0.345 1.000 0.600 CB 1.209 Z: 10 6.184 1.718 0.740 0.612 0.667 0.444 CB 0.930 8 residues pruned to eliminate duplicates Z: 6 2.809 1.329 0.608 0.444 0.600 0.600 N 1.038 Z: 6 3.422 1.528 0.081 0.590 0.800 0.600 CB 1.062 6 residues pruned to eliminate duplicates Z: 10 2.944 1.524 0.016 0.291 0.778 0.556 CB 1.029 8 residues pruned to eliminate duplicates Z: 9 6.453 2.138 0.240 0.420 0.875 0.375 CB 1.068 Z: 10 7.586 2.060 0.676 0.245 0.667 0.333 CB 1.475 6 1.815 1.249 0.007 0.643 0.800 0.800 CB 0.706 ? Z: 6 2.963 1.436 0.762 0.100 0.800 0.200 CA 1.091 Z: 7 4.016 1.770 0.214 0.404 1.000 0.500 CB 0.844 Z: 6 2.239 1.410 0.046 0.441 0.800 0.600 CB 0.901 Using tripeptides from previous cycle as seeds Z: 7 6.858 1.617 1.190 0.393 1.000 0.333 CB 0.885 7 residues pruned to eliminate duplicates Z: 6 5.165 1.703 0.727 0.818 1.000 0.800 CB 0.596 6 residues pruned to eliminate duplicates Z: 8 5.091 1.550 0.616 0.594 0.714 0.429 CB 0.983 8 residues pruned to eliminate duplicates Z: 8 4.516 1.541 0.811 0.744 1.000 0.714 CB 0.492 7 residues pruned to eliminate duplicates Z: 8 3.371 1.760 0.350 0.331 0.571 0.286 CB 1.129 8 residues pruned to eliminate duplicates Z: 8 4.718 1.867 0.092 0.336 0.714 0.286 CB 1.464 10 residues pruned to eliminate duplicates Z: 6 3.537 1.439 0.386 0.185 1.000 0.400 O 1.159 6 residues pruned to eliminate duplicates Z: 6 4.286 2.061 0.878 0.207 0.600 0.000 CB 1.168 6 residues pruned to eliminate duplicates Z: 7 7.900 2.389 0.190 0.483 0.833 0.500 CB 1.385 7 residues pruned to eliminate duplicates Z: 7 11.651 2.510 0.206 0.580 0.833 0.500 CB 1.747 8 residues pruned to eliminate duplicates Z: 7 8.571 2.073 0.232 0.400 1.000 0.167 CB 1.522 7 residues pruned to eliminate duplicates Z: 13 9.055 2.233 0.077 0.357 0.833 0.250 CB 1.523 15 residues pruned to eliminate duplicates Z: 8 13.246 1.996 0.264 0.813 1.000 0.429 CB 1.511 8 residues pruned to eliminate duplicates Z: 8 6.904 1.993 0.201 0.449 0.857 0.286 N 1.341 8 residues pruned to eliminate duplicates Z: 6 10.511 2.195 0.295 0.399 1.000 0.200 O 1.839 6 residues pruned to eliminate duplicates Z: 10 4.634 1.738 0.371 0.435 0.778 0.444 CB 0.891 10 residues pruned to eliminate duplicates Z: 10 10.310 1.832 0.693 0.597 0.778 0.444 CB 1.298 9 residues pruned to eliminate duplicates Z: 8 13.855 1.963 0.552 0.842 1.000 0.857 CB 1.281 9 residues pruned to eliminate duplicates Z: 6 9.355 1.803 0.492 0.824 1.000 0.600 CB 1.174 6 residues pruned to eliminate duplicates Z: 8 11.812 1.771 0.460 0.829 1.000 0.571 CB 1.299 7 residues pruned to eliminate duplicates Z: 6 10.902 2.334 0.479 0.456 0.800 0.400 O 1.846 9 residues pruned to eliminate duplicates Z: 7 6.323 2.066 0.674 0.572 0.667 0.500 O 1.045 7 residues pruned to eliminate duplicates Z: 9 11.343 2.477 0.647 0.320 0.750 0.500 CB 1.598 7 residues pruned to eliminate duplicates Z: 10 15.447 2.221 0.575 0.699 0.889 0.778 O 1.380 9 residues pruned to eliminate duplicates Z: 10 15.117 2.154 0.382 0.680 1.000 0.778 O 1.433 10 residues pruned to eliminate duplicates Z: 9 7.512 2.178 0.026 0.514 0.750 0.500 N 1.563 9 residues pruned to eliminate duplicates Z: 13 10.528 2.193 0.228 0.513 0.750 0.667 CB 1.486 17 residues pruned to eliminate duplicates Z: 9 15.063 2.216 0.313 0.857 0.875 0.750 CB 1.542 9 residues pruned to eliminate duplicates Z: 12 12.431 2.130 0.855 0.539 0.727 0.455 CB 1.255 12 residues pruned to eliminate duplicates Z: 11 8.156 2.049 0.507 0.375 0.700 0.200 N 1.364 Z: 13 14.379 2.082 0.601 0.606 0.833 0.417 CB 1.351 24 residues pruned to eliminate duplicates Z: 10 12.966 1.969 0.748 0.765 0.889 0.556 CB 1.117 17 residues pruned to eliminate duplicates Z: 12 10.882 1.791 0.229 0.792 0.909 0.818 CB 1.269 11 residues pruned to eliminate duplicates Z: 11 11.753 1.995 0.344 0.809 0.900 0.900 CB 1.176 11 residues pruned to eliminate duplicates Z: 8 8.879 2.083 0.666 0.706 0.714 0.571 CB 1.123 8 residues pruned to eliminate duplicates Z: 10 7.728 1.940 0.708 0.653 0.778 0.556 CB 0.867 10 residues pruned to eliminate duplicates Z: 11 8.949 1.962 0.578 0.549 0.900 0.400 CB 0.968 11 residues pruned to eliminate duplicates Z: 10 10.068 1.935 0.528 0.580 0.889 0.222 CB 1.182 8 residues pruned to eliminate duplicates 72 residues left after pruning, divided into chains as follows: A: 8 B: 8 C: 10 D: 12 E: 10 F: 13 G: 11 CC for partial structure against native data = 10.80 % ------------------------------------------------------------------------------ Global autotracing cycle 17 = 0.300, Contrast = 0.756, Connect. = 0.674 for dens.mod. cycle 1 = 0.300, Contrast = 0.890, Connect. = 0.708 for dens.mod. cycle 2 = 0.300, Contrast = 0.903, Connect. = 0.729 for dens.mod. cycle 3 = 0.300, Contrast = 0.870, Connect. = 0.734 for dens.mod. cycle 4 = 0.300, Contrast = 0.847, Connect. = 0.737 for dens.mod. cycle 5 = 0.300, Contrast = 0.830, Connect. = 0.739 for dens.mod. cycle 6 = 0.300, Contrast = 0.817, Connect. = 0.741 for dens.mod. cycle 7 = 0.300, Contrast = 0.806, Connect. = 0.743 for dens.mod. cycle 8 = 0.300, Contrast = 0.797, Connect. = 0.744 for dens.mod. cycle 9 = 0.300, Contrast = 0.790, Connect. = 0.745 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 865 peaks > 0.5 sigma used to seed fragment search Space for about 562 unique residues taking solvent into account 183 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 7.357 1.849 0.542 0.496 0.778 0.444 CB 1.110 B: 10 3.395 2.047 0.652 0.170 0.444 0.222 CB 1.123 C: 8 12.384 2.119 0.716 0.484 0.857 0.571 CB 1.526 D: 6 3.968 1.858 0.375 0.282 0.600 0.600 CB 1.480 E: 13 4.061 1.702 0.416 0.269 0.750 0.417 CB 0.844 F: 10 10.369 2.017 0.386 0.795 0.889 0.556 CB 1.073 9 residues pruned to eliminate duplicates G: 8 3.610 1.804 0.478 0.213 0.571 0.429 CB 1.255 H: 16 5.127 1.988 0.250 0.329 0.667 0.333 CB 0.963 16 residues pruned to eliminate duplicates I: 8 10.702 2.157 0.245 0.556 1.000 0.714 CB 1.426 7 residues pruned to eliminate duplicates J: 6 14.270 1.868 0.619 0.841 1.000 0.800 N 1.573 K: 11 6.029 1.892 0.616 0.380 0.700 0.500 CB 1.012 L: 6 11.790 2.055 0.683 0.456 0.800 0.400 N 1.992 M: 7 4.138 1.715 -0.113 0.304 1.000 0.667 CB 1.383 N: 12 10.851 1.945 0.310 0.770 0.818 0.818 CB 1.236 15 residues pruned to eliminate duplicates O: 6 8.213 2.181 0.459 0.523 0.800 0.400 N 1.409 P: 10 2.835 1.288 0.434 0.380 0.778 0.333 CB 0.748 Q: 6 5.804 2.314 0.118 0.375 0.800 0.400 CB 1.434 R: 7 6.773 1.985 0.963 0.357 0.500 0.333 CB 1.655 6 1.562 1.633 0.447 0.297 0.600 0.400 CB 0.618 ? S: 10 4.887 1.912 0.339 0.282 0.778 0.111 CB 1.046 T: 6 2.736 1.772 0.795 0.437 0.400 0.400 N 1.027 U: 8 3.102 1.576 0.559 0.220 0.714 0.429 CB 0.928 V: 7 6.526 1.948 0.687 0.470 0.833 0.333 CB 1.003 W: 7 3.926 1.622 0.001 0.413 0.833 0.500 CB 1.297 8 1.211 1.445 0.351 0.080 0.429 0.286 CB 0.943 ? X: 6 4.180 2.007 0.435 0.583 0.800 0.800 O 0.749 Y: 6 4.337 1.431 1.432 0.345 0.800 0.600 CB 0.825 6 1.927 1.452 0.297 0.291 0.600 0.400 CB 0.964 ? Z: 10 3.281 1.534 0.219 0.198 0.778 0.556 CB 1.078 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 2.748 1.475 -0.021 0.410 0.857 0.429 CB 0.922 Z: 6 8.605 1.791 0.630 0.680 0.800 0.200 CB 1.396 Z: 7 5.461 1.633 0.214 0.715 0.833 0.667 CB 1.111 6 residues pruned to eliminate duplicates Z: 10 5.852 1.360 0.647 0.557 0.889 0.333 O 0.927 7 residues pruned to eliminate duplicates Z: 9 6.652 1.465 0.888 0.690 0.875 0.375 CB 0.817 9 residues pruned to eliminate duplicates Z: 6 4.688 1.729 0.214 0.377 0.800 0.600 N 1.423 5 residues pruned to eliminate duplicates Z: 6 3.478 2.128 0.700 0.171 0.600 0.400 CB 1.069 Z: 6 7.174 2.063 0.430 0.399 0.800 0.200 N 1.511 Z: 6 8.919 1.960 0.395 0.485 1.000 0.000 N 1.482 Z: 8 8.273 1.769 0.133 0.828 0.857 0.429 O 1.371 Z: 7 11.907 1.818 0.402 0.805 1.000 0.333 CB 1.461 8 residues pruned to eliminate duplicates Z: 6 7.887 1.764 0.197 0.766 1.000 0.600 CB 1.320 6 residues pruned to eliminate duplicates Z: 7 6.302 1.676 0.148 0.794 1.000 0.667 CB 1.033 7 residues pruned to eliminate duplicates Z: 8 5.749 1.487 0.305 0.531 0.857 0.571 CB 1.268 5 residues pruned to eliminate duplicates Z: 9 10.481 1.509 0.701 0.790 1.000 0.500 N 1.119 9 residues pruned to eliminate duplicates Z: 6 7.780 1.634 0.574 0.814 1.000 0.600 CB 1.030 6 residues pruned to eliminate duplicates Z: 6 2.588 1.339 0.864 0.440 0.800 0.000 N 0.616 5 residues pruned to eliminate duplicates Z: 8 12.521 2.290 0.395 0.638 0.857 0.571 CB 1.519 6 residues pruned to eliminate duplicates Z: 10 12.772 2.138 0.252 0.732 1.000 0.667 CB 1.292 8 residues pruned to eliminate duplicates Z: 14 18.039 2.006 0.389 0.724 1.000 0.769 O 1.467 10 residues pruned to eliminate duplicates Z: 10 16.435 2.174 0.716 0.669 0.889 0.444 CB 1.414 10 residues pruned to eliminate duplicates Z: 8 11.124 2.492 0.280 0.590 0.857 0.714 CB 1.410 8 residues pruned to eliminate duplicates Z: 9 7.303 2.194 0.271 0.490 0.750 0.500 CB 1.248 9 residues pruned to eliminate duplicates Z: 10 9.374 1.939 0.801 0.458 0.667 0.444 N 1.402 10 residues pruned to eliminate duplicates Z: 9 12.040 2.124 0.772 0.727 0.750 0.625 CB 1.229 9 residues pruned to eliminate duplicates Z: 9 15.533 2.087 0.949 0.647 0.875 0.625 CB 1.345 11 residues pruned to eliminate duplicates Z: 6 8.102 2.071 0.361 0.622 1.000 0.400 CB 1.146 6 residues pruned to eliminate duplicates Z: 6 5.850 2.354 0.717 0.100 0.800 0.200 CB 1.349 6 residues pruned to eliminate duplicates Z: 13 5.189 2.033 0.228 0.394 0.750 0.500 CB 0.894 13 residues pruned to eliminate duplicates Z: 12 11.435 1.976 0.274 0.712 0.818 0.636 CB 1.381 12 residues pruned to eliminate duplicates Z: 12 9.214 1.814 0.411 0.497 1.000 0.636 CB 1.089 12 residues pruned to eliminate duplicates Z: 21 11.460 2.073 0.496 0.405 0.800 0.400 CB 1.141 21 residues pruned to eliminate duplicates Z: 10 13.709 1.951 0.699 0.811 0.889 0.333 CB 1.182 10 residues pruned to eliminate duplicates Z: 9 8.364 1.859 0.486 0.541 0.875 0.375 N 1.175 9 residues pruned to eliminate duplicates Z: 6 3.357 1.860 0.326 0.503 0.800 0.000 CB 0.759 5 residues pruned to eliminate duplicates Z: 11 10.799 1.867 0.487 0.755 1.000 0.500 CB 0.980 11 residues pruned to eliminate duplicates 72 residues left after pruning, divided into chains as follows: A: 9 B: 8 C: 10 D: 10 E: 11 F: 24 CC for partial structure against native data = 8.94 % ------------------------------------------------------------------------------ Global autotracing cycle 18 = 0.300, Contrast = 0.672, Connect. = 0.667 for dens.mod. cycle 1 = 0.300, Contrast = 0.817, Connect. = 0.696 for dens.mod. cycle 2 = 0.300, Contrast = 0.829, Connect. = 0.718 for dens.mod. cycle 3 = 0.300, Contrast = 0.810, Connect. = 0.724 for dens.mod. cycle 4 = 0.300, Contrast = 0.795, Connect. = 0.730 for dens.mod. cycle 5 = 0.300, Contrast = 0.783, Connect. = 0.734 for dens.mod. cycle 6 = 0.300, Contrast = 0.774, Connect. = 0.736 for dens.mod. cycle 7 = 0.300, Contrast = 0.767, Connect. = 0.739 for dens.mod. cycle 8 = 0.300, Contrast = 0.760, Connect. = 0.741 for dens.mod. cycle 9 = 0.300, Contrast = 0.755, Connect. = 0.742 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 871 peaks > 0.5 sigma used to seed fragment search Space for about 562 unique residues taking solvent into account 187 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 6 1.509 1.991 1.075 0.296 0.400 0.400 CB 0.513 ? A: 11 4.340 1.749 0.504 0.259 0.700 0.500 CB 0.982 B: 8 10.530 2.068 0.945 0.558 0.714 0.714 N 1.309 C: 8 12.031 2.256 0.277 0.652 1.000 0.571 N 1.369 D: 9 8.403 2.153 0.231 0.766 0.750 0.500 CB 1.180 E: 6 8.456 1.979 0.815 0.416 0.800 0.400 CB 1.437 F: 8 10.006 2.171 0.357 0.466 0.857 0.286 CB 1.551 G: 8 4.461 2.049 -0.082 0.316 0.857 0.714 CB 1.282 H: 8 6.288 1.918 0.182 0.352 0.857 0.714 CB 1.435 6 residues pruned to eliminate duplicates I: 9 3.169 2.058 -0.100 0.249 0.750 0.250 CB 1.077 J: 7 7.270 1.778 1.243 0.569 0.500 0.500 N 1.393 K: 6 3.779 1.988 0.334 0.241 0.600 0.400 CB 1.434 L: 10 5.121 1.867 0.280 0.254 0.889 0.667 CB 1.066 11 residues pruned to eliminate duplicates M: 8 12.163 2.012 0.451 0.854 1.000 0.571 CB 1.163 10 residues pruned to eliminate duplicates N: 7 3.233 1.760 0.061 0.238 0.667 0.500 CB 1.436 O: 8 8.319 1.905 0.367 0.791 0.857 0.571 CB 1.092 8 residues pruned to eliminate duplicates P: 7 3.713 1.633 0.371 0.515 0.667 0.333 N 1.000 Q: 6 2.368 0.973 0.586 0.862 1.000 0.600 CB 0.504 R: 8 4.982 1.478 0.071 0.802 0.857 0.429 O 1.066 S: 6 3.504 1.297 0.683 0.511 0.800 0.200 CB 0.887 T: 8 3.406 1.915 -0.239 0.289 0.857 0.429 CB 1.306 U: 10 4.168 1.607 0.536 0.175 0.667 0.333 CB 1.251 V: 6 6.676 1.950 0.227 0.419 0.800 0.600 O 1.698 W: 9 7.595 1.931 0.198 0.422 1.000 0.750 CB 1.259 16 residues pruned to eliminate duplicates X: 6 9.109 2.003 0.636 0.416 1.000 0.600 CB 1.357 Y: 8 2.894 1.827 0.225 0.282 0.714 0.429 CB 0.875 Z: 9 5.365 1.872 0.601 0.199 0.625 0.250 CB 1.449 9 residues pruned to eliminate duplicates Z: 12 6.081 1.976 0.652 0.392 0.545 0.455 CB 1.155 Z: 7 6.839 2.085 0.747 0.474 0.833 0.500 CB 0.945 Z: 7 5.179 1.579 0.683 0.476 0.833 0.667 CB 0.979 Z: 6 2.893 1.917 -0.136 0.453 1.000 0.600 CB 0.819 Z: 6 4.140 1.329 0.065 0.858 1.000 0.800 N 0.962 5 residues pruned to eliminate duplicates Z: 6 4.750 2.053 0.020 0.409 1.000 0.400 N 1.116 6 residues pruned to eliminate duplicates Z: 10 5.199 1.810 0.702 0.293 0.778 0.556 CB 0.912 9 residues pruned to eliminate duplicates 6 1.964 1.278 -0.005 0.571 1.000 0.600 O 0.644 ? Z: 6 2.038 1.211 -0.027 0.689 1.000 0.600 CB 0.650 Using tripeptides from previous cycle as seeds Z: 6 4.178 1.742 0.224 0.342 1.000 0.800 O 1.041 6 residues pruned to eliminate duplicates Z: 10 9.558 2.032 0.045 0.537 1.000 0.667 CB 1.447 19 residues pruned to eliminate duplicates Z: 7 8.148 1.491 1.062 0.781 0.833 0.833 CB 1.014 Z: 7 5.658 1.243 0.838 0.655 0.833 0.500 O 1.051 7 residues pruned to eliminate duplicates Z: 9 3.235 1.771 0.348 0.186 0.750 0.500 CB 0.932 9 residues pruned to eliminate duplicates Z: 6 2.730 1.712 0.556 0.100 0.600 0.200 CB 1.273 6 residues pruned to eliminate duplicates Z: 7 3.002 1.920 0.090 0.172 0.667 0.500 CB 1.306 7 residues pruned to eliminate duplicates Z: 9 4.558 1.793 0.244 0.249 0.750 0.375 CB 1.286 9 residues pruned to eliminate duplicates Z: 6 3.525 1.813 0.499 0.213 0.600 0.400 CB 1.355 6 residues pruned to eliminate duplicates Z: 10 5.120 1.836 0.153 0.294 0.889 0.556 CB 1.142 10 residues pruned to eliminate duplicates Z: 7 6.602 1.721 -0.048 0.741 1.000 0.333 CB 1.326 Z: 8 5.612 1.631 0.345 0.666 0.714 0.143 N 1.161 7 residues pruned to eliminate duplicates Z: 6 3.944 1.809 -0.087 0.629 0.800 0.600 O 1.182 6 residues pruned to eliminate duplicates Z: 10 9.331 1.789 0.065 0.809 0.889 0.556 CB 1.403 8 residues pruned to eliminate duplicates Z: 6 6.938 1.629 0.251 0.762 1.000 0.400 N 1.207 6 residues pruned to eliminate duplicates Z: 7 7.169 1.665 -0.033 0.842 1.000 0.833 N 1.354 7 residues pruned to eliminate duplicates Z: 9 8.041 1.739 0.199 0.708 0.875 0.625 N 1.289 10 residues pruned to eliminate duplicates Z: 9 9.807 1.731 0.190 0.794 1.000 0.625 N 1.300 9 residues pruned to eliminate duplicates Z: 7 10.957 2.204 0.779 0.561 0.667 0.500 CB 1.612 5 residues pruned to eliminate duplicates Z: 12 9.344 2.004 0.362 0.699 1.000 0.727 CB 0.861 11 residues pruned to eliminate duplicates Z: 11 9.075 1.920 0.155 0.628 0.900 0.600 CB 1.275 11 residues pruned to eliminate duplicates Z: 8 9.546 2.261 0.468 0.459 0.857 0.714 CB 1.323 8 residues pruned to eliminate duplicates Z: 6 6.700 2.463 0.005 0.621 0.800 0.600 CB 1.350 6 residues pruned to eliminate duplicates Z: 11 15.184 2.262 0.400 0.522 0.900 0.500 CB 1.649 Z: 8 21.436 2.077 0.704 0.838 1.000 0.571 CB 1.711 7 residues pruned to eliminate duplicates Z: 9 15.377 2.436 0.404 0.674 0.875 0.375 CB 1.548 9 residues pruned to eliminate duplicates Z: 10 3.896 2.136 0.479 0.102 0.556 0.333 CB 1.228 Z: 8 5.431 1.961 -0.020 0.549 0.857 0.429 CB 1.188 9 residues pruned to eliminate duplicates Z: 7 4.807 1.949 -0.218 0.764 0.833 0.500 O 1.222 7 residues pruned to eliminate duplicates Z: 13 11.706 2.152 0.354 0.414 0.917 0.333 CB 1.385 14 residues pruned to eliminate duplicates Z: 8 6.079 1.856 0.310 0.662 0.714 0.429 O 1.139 8 residues pruned to eliminate duplicates Z: 11 6.790 1.921 0.046 0.453 0.900 0.500 CB 1.247 11 residues pruned to eliminate duplicates Z: 6 10.380 2.218 0.689 0.659 1.000 0.400 CB 1.069 6 residues pruned to eliminate duplicates Z: 15 9.359 1.861 0.373 0.418 0.857 0.429 CB 1.245 15 residues pruned to eliminate duplicates Z: 15 7.738 2.106 0.276 0.594 0.857 0.714 CB 0.821 15 residues pruned to eliminate duplicates Z: 8 5.377 2.130 0.705 0.406 0.571 0.286 CB 1.081 Z: 14 7.453 1.844 -0.008 0.794 0.846 0.538 CB 1.032 22 residues pruned to eliminate duplicates Z: 6 4.687 1.896 0.274 0.550 1.000 0.200 CB 0.827 5 residues pruned to eliminate duplicates 63 residues left after pruning, divided into chains as follows: A: 6 B: 8 C: 7 D: 9 E: 12 F: 11 G: 10 CC for partial structure against native data = 6.26 % ------------------------------------------------------------------------------ Global autotracing cycle 19 = 0.300, Contrast = 0.689, Connect. = 0.671 for dens.mod. cycle 1 = 0.300, Contrast = 0.837, Connect. = 0.699 for dens.mod. cycle 2 = 0.300, Contrast = 0.851, Connect. = 0.720 for dens.mod. cycle 3 = 0.300, Contrast = 0.833, Connect. = 0.727 for dens.mod. cycle 4 = 0.300, Contrast = 0.817, Connect. = 0.731 for dens.mod. cycle 5 = 0.300, Contrast = 0.805, Connect. = 0.734 for dens.mod. cycle 6 = 0.300, Contrast = 0.796, Connect. = 0.736 for dens.mod. cycle 7 = 0.300, Contrast = 0.787, Connect. = 0.738 for dens.mod. cycle 8 = 0.300, Contrast = 0.779, Connect. = 0.739 for dens.mod. cycle 9 = 0.300, Contrast = 0.774, Connect. = 0.741 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 866 peaks > 0.5 sigma used to seed fragment search Space for about 562 unique residues taking solvent into account 173 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 3.274 2.179 0.299 0.271 0.600 0.400 CB 1.119 6 1.256 1.553 0.426 0.433 0.800 0.600 CB 0.340 ? B: 10 5.374 1.949 0.079 0.281 0.778 0.222 CB 1.402 C: 7 5.751 1.477 1.210 0.493 0.667 0.333 CB 1.086 D: 7 3.162 2.104 0.579 0.353 0.667 0.500 CB 0.683 E: 7 6.837 2.089 0.374 0.350 0.833 0.500 CB 1.374 7 residues pruned to eliminate duplicates F: 8 9.761 1.919 0.518 0.814 0.857 0.571 CB 1.125 G: 9 7.267 1.803 0.416 0.552 0.750 0.375 CB 1.275 H: 7 4.712 2.246 0.180 0.495 0.833 0.500 CB 0.875 7 residues pruned to eliminate duplicates I: 8 5.945 1.884 0.498 0.277 0.857 0.429 CB 1.196 8 residues pruned to eliminate duplicates 6 1.783 1.937 0.090 0.191 0.600 0.400 CB 0.910 ? J: 11 9.480 2.268 0.493 0.297 0.700 0.300 CB 1.587 6 residues pruned to eliminate duplicates K: 9 3.870 1.799 0.389 0.285 0.625 0.250 N 1.116 L: 6 3.853 1.246 0.767 0.566 1.000 0.800 CB 0.734 M: 6 2.541 1.719 0.127 0.276 0.600 0.400 CB 1.258 N: 6 9.010 2.364 0.200 0.530 1.000 0.400 CB 1.378 7 1.735 1.634 0.218 0.250 0.667 0.333 CB 0.712 ? O: 7 5.389 1.105 1.063 0.658 1.000 0.500 O 0.833 P: 6 3.494 1.416 1.598 0.367 0.600 0.400 O 0.816 Q: 9 3.748 1.577 0.685 0.157 0.625 0.375 CB 1.214 R: 6 2.030 1.370 0.098 0.493 0.600 0.600 CB 1.013 S: 10 5.904 1.608 1.237 0.329 0.667 0.444 N 0.991 T: 6 6.394 1.832 0.162 0.552 0.800 0.600 CB 1.596 Using tripeptides from previous cycle as seeds U: 9 3.618 1.244 0.279 0.505 0.875 0.500 N 0.915 V: 8 4.866 1.586 0.198 0.486 0.857 0.571 CB 1.145 5 residues pruned to eliminate duplicates W: 6 6.778 1.210 1.404 0.748 1.000 0.800 CB 0.835 X: 6 3.501 1.334 0.848 0.542 0.800 0.800 N 0.762 4 residues pruned to eliminate duplicates Y: 8 11.821 1.780 0.327 0.819 1.000 0.429 N 1.434 Z: 7 9.894 1.880 0.266 0.759 1.000 0.167 CB 1.347 7 residues pruned to eliminate duplicates Z: 9 6.675 1.678 0.291 0.639 0.875 0.375 CB 1.093 9 residues pruned to eliminate duplicates Z: 9 9.078 1.767 0.281 0.798 0.875 0.750 CB 1.249 9 residues pruned to eliminate duplicates Z: 8 7.260 1.651 0.489 0.622 1.000 0.429 CB 0.994 8 residues pruned to eliminate duplicates Z: 7 8.952 1.769 0.427 0.816 1.000 0.333 CB 1.100 7 residues pruned to eliminate duplicates Z: 6 2.016 2.250 0.340 0.157 0.800 0.200 CB 0.569 Z: 7 3.952 2.102 0.330 0.678 0.667 0.667 CB 0.735 Z: 7 8.392 1.970 0.513 0.741 1.000 0.333 CB 0.926 7 residues pruned to eliminate duplicates Z: 12 11.432 1.671 0.590 0.708 1.000 0.636 O 1.074 7 residues pruned to eliminate duplicates Z: 11 13.876 1.720 0.814 0.743 1.000 0.700 CB 1.131 10 residues pruned to eliminate duplicates Z: 7 9.226 1.848 0.739 0.700 0.833 0.667 O 1.172 7 residues pruned to eliminate duplicates Z: 6 8.228 2.202 0.177 0.520 0.800 0.200 CB 1.739 17 residues pruned to eliminate duplicates Z: 9 13.893 2.022 0.398 0.700 1.000 0.375 CB 1.448 9 residues pruned to eliminate duplicates Z: 7 14.920 2.182 0.920 0.749 0.833 0.167 N 1.397 4 residues pruned to eliminate duplicates Z: 11 9.956 1.598 0.749 0.524 0.800 0.500 CB 1.375 9 residues pruned to eliminate duplicates Z: 7 2.961 1.930 0.067 0.473 0.667 0.333 CB 0.905 Z: 9 9.586 1.783 0.576 0.785 1.000 0.375 CB 0.938 7 residues pruned to eliminate duplicates Z: 7 4.806 1.769 0.428 0.765 0.833 0.500 CB 0.737 7 residues pruned to eliminate duplicates Z: 10 8.257 2.127 0.330 0.474 0.778 0.444 CB 1.284 10 residues pruned to eliminate duplicates Z: 8 12.082 1.913 0.657 0.760 0.857 0.714 O 1.334 8 residues pruned to eliminate duplicates Z: 8 7.587 1.982 0.434 0.543 0.857 0.571 CB 1.129 14 residues pruned to eliminate duplicates Z: 10 6.480 1.877 0.142 0.598 0.889 0.556 CB 1.032 10 residues pruned to eliminate duplicates 60 residues left after pruning, divided into chains as follows: A: 10 B: 9 C: 8 D: 8 E: 16 F: 9 CC for partial structure against native data = 9.94 % ------------------------------------------------------------------------------ Global autotracing cycle 20 = 0.300, Contrast = 0.705, Connect. = 0.667 for dens.mod. cycle 1 = 0.300, Contrast = 0.837, Connect. = 0.696 for dens.mod. cycle 2 = 0.300, Contrast = 0.859, Connect. = 0.721 for dens.mod. cycle 3 = 0.300, Contrast = 0.840, Connect. = 0.727 for dens.mod. cycle 4 = 0.300, Contrast = 0.824, Connect. = 0.731 for dens.mod. cycle 5 = 0.300, Contrast = 0.811, Connect. = 0.734 for dens.mod. cycle 6 = 0.300, Contrast = 0.799, Connect. = 0.736 for dens.mod. cycle 7 = 0.300, Contrast = 0.788, Connect. = 0.738 for dens.mod. cycle 8 = 0.300, Contrast = 0.779, Connect. = 0.739 for dens.mod. cycle 9 = 0.300, Contrast = 0.771, Connect. = 0.741 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 882 peaks > 0.5 sigma used to seed fragment search Space for about 562 unique residues taking solvent into account 174 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 4.983 2.023 0.320 0.329 0.538 0.462 CB 1.160 B: 7 5.306 2.256 0.019 0.548 0.833 0.333 CB 1.079 C: 6 2.879 1.635 0.848 0.523 0.800 0.800 CB 0.521 D: 7 3.458 1.778 0.192 0.373 0.667 0.500 CB 1.145 E: 7 3.295 1.510 0.378 0.598 0.667 0.500 CB 0.883 F: 12 5.398 1.695 0.294 0.369 0.818 0.636 N 1.043 11 residues pruned to eliminate duplicates G: 8 4.613 1.893 0.436 0.212 0.714 0.429 CB 1.261 6 residues pruned to eliminate duplicates H: 7 6.830 1.941 0.207 0.581 0.833 0.333 CB 1.321 I: 14 7.390 2.020 0.545 0.307 0.615 0.385 CB 1.322 22 residues pruned to eliminate duplicates J: 7 5.587 1.904 0.293 0.572 0.833 0.500 C 1.038 K: 6 4.117 1.726 0.357 0.289 0.800 0.600 CB 1.245 5 residues pruned to eliminate duplicates L: 6 7.389 2.136 0.866 0.430 0.600 0.200 CB 1.485 M: 7 4.394 1.885 0.317 0.248 0.833 0.667 CB 1.158 7 residues pruned to eliminate duplicates N: 6 2.572 1.651 -0.224 0.427 1.000 0.400 CB 0.967 O: 7 4.864 1.611 0.218 0.783 0.833 0.667 CB 0.946 P: 6 4.362 1.716 0.483 0.291 0.800 0.400 CB 1.212 6 residues pruned to eliminate duplicates 6 1.892 1.534 0.102 0.319 0.600 0.400 CB 1.018 ? Q: 7 6.596 1.623 0.805 0.716 0.833 0.667 CB 0.907 R: 10 5.030 2.086 0.398 0.489 0.556 0.333 N 1.046 S: 7 3.873 1.540 0.487 0.377 0.833 0.667 CA 0.944 T: 8 3.820 1.343 1.697 0.393 0.571 0.429 N 0.781 U: 6 3.961 1.488 0.619 0.601 0.600 0.400 CB 1.112 V: 7 6.723 1.881 0.919 0.253 0.667 0.333 CB 1.515 6 1.199 2.088 -0.223 0.233 0.600 0.400 CB 0.751 ? W: 6 2.691 1.987 0.677 0.100 0.600 0.400 N 1.002 6 1.423 1.957 0.445 0.197 0.800 0.400 CB 0.403 ? X: 7 2.651 1.463 0.292 0.452 0.667 0.500 CB 0.902 Using tripeptides from previous cycle as seeds Y: 6 3.490 2.235 -0.255 0.358 0.800 0.400 O 1.366 Z: 6 3.457 1.880 0.470 0.386 0.600 0.400 O 1.051 4 residues pruned to eliminate duplicates Z: 8 7.734 1.716 0.498 0.638 0.857 0.714 O 1.166 Z: 6 4.234 1.423 1.021 0.760 1.000 0.600 O 0.523 6 residues pruned to eliminate duplicates Z: 7 11.233 2.060 0.354 0.828 0.833 0.500 CB 1.486 Z: 6 8.379 2.267 -0.061 0.792 0.800 0.400 CB 1.703 6 residues pruned to eliminate duplicates Z: 6 10.620 1.893 0.474 0.760 1.000 0.600 CB 1.350 6 residues pruned to eliminate duplicates Z: 9 6.127 1.918 0.332 0.589 0.750 0.375 CB 1.038 9 residues pruned to eliminate duplicates Z: 7 8.078 1.706 0.679 0.659 0.833 0.333 CB 1.193 6 residues pruned to eliminate duplicates Z: 8 9.848 1.879 0.516 0.804 1.000 0.714 O 1.002 9 residues pruned to eliminate duplicates Z: 12 13.164 1.835 0.731 0.592 0.909 0.364 O 1.259 9 residues pruned to eliminate duplicates Z: 8 12.035 2.050 0.847 0.676 0.714 0.571 O 1.430 8 residues pruned to eliminate duplicates Z: 8 11.713 2.274 0.611 0.438 0.857 0.571 CB 1.503 8 residues pruned to eliminate duplicates Z: 7 17.384 2.098 0.665 0.738 1.000 0.667 O 1.642 7 residues pruned to eliminate duplicates Z: 13 9.443 2.036 0.194 0.511 0.833 0.500 CB 1.331 10 residues pruned to eliminate duplicates Z: 10 17.775 2.094 0.657 0.763 0.889 0.444 CB 1.522 14 residues pruned to eliminate duplicates Z: 9 15.707 2.074 0.586 0.774 0.875 0.375 CB 1.515 9 residues pruned to eliminate duplicates Z: 12 5.529 1.948 0.335 0.241 0.636 0.182 CB 1.361 5 residues pruned to eliminate duplicates 48 residues left after pruning, divided into chains as follows: A: 8 B: 6 C: 8 D: 8 E: 18 CC for partial structure against native data = 7.31 % ------------------------------------------------------------------------------ Global autotracing cycle 21 = 0.300, Contrast = 0.632, Connect. = 0.673 for dens.mod. cycle 1 = 0.300, Contrast = 0.769, Connect. = 0.703 for dens.mod. cycle 2 = 0.300, Contrast = 0.797, Connect. = 0.726 for dens.mod. cycle 3 = 0.300, Contrast = 0.787, Connect. = 0.730 for dens.mod. cycle 4 = 0.300, Contrast = 0.777, Connect. = 0.733 for dens.mod. cycle 5 = 0.300, Contrast = 0.771, Connect. = 0.735 for dens.mod. cycle 6 = 0.300, Contrast = 0.765, Connect. = 0.738 for dens.mod. cycle 7 = 0.300, Contrast = 0.761, Connect. = 0.740 for dens.mod. cycle 8 = 0.300, Contrast = 0.757, Connect. = 0.742 for dens.mod. cycle 9 = 0.300, Contrast = 0.754, Connect. = 0.743 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 899 peaks > 0.5 sigma used to seed fragment search Space for about 562 unique residues taking solvent into account 161 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 5.553 2.612 -0.328 0.411 0.800 0.600 N 1.943 B: 10 11.626 1.882 0.734 0.666 0.667 0.444 CB 1.528 C: 8 9.402 1.941 0.217 0.648 1.000 0.429 CB 1.310 D: 7 10.963 2.361 0.406 0.600 0.833 0.333 CB 1.471 8 residues pruned to eliminate duplicates E: 15 10.585 2.233 0.383 0.329 0.786 0.214 CB 1.407 F: 7 10.865 2.188 0.099 0.836 0.833 0.667 CB 1.656 G: 7 8.207 2.143 0.348 0.510 0.833 0.333 CB 1.377 7 residues pruned to eliminate duplicates H: 10 5.828 2.300 0.142 0.347 0.778 0.444 CB 1.123 6 residues pruned to eliminate duplicates I: 9 2.317 1.561 0.673 0.259 0.500 0.500 CB 0.828 J: 6 5.072 2.071 0.459 0.672 0.600 0.400 CB 1.067 K: 6 8.596 1.956 0.781 0.432 0.800 0.600 CB 1.479 L: 6 2.723 2.114 0.404 0.300 0.400 0.400 CB 1.283 M: 10 13.849 2.020 0.693 0.492 0.889 0.333 N 1.532 7 residues pruned to eliminate duplicates N: 6 9.011 2.588 0.221 0.426 1.000 0.400 CB 1.378 9 residues pruned to eliminate duplicates O: 9 15.638 2.223 0.742 0.817 0.750 0.625 CB 1.445 10 residues pruned to eliminate duplicates P: 8 2.595 2.078 -0.061 0.509 0.571 0.286 CB 0.872 Q: 6 5.156 1.925 0.096 0.480 0.800 0.600 CB 1.393 R: 8 5.752 1.885 0.433 0.303 0.714 0.429 N 1.404 6 1.282 1.844 0.563 0.269 0.400 0.400 CB 0.647 ? 6 1.382 1.475 1.214 0.317 0.600 0.600 CB 0.386 ? S: 6 6.552 2.171 0.010 0.627 0.800 0.600 CB 1.482 T: 9 6.740 2.463 0.046 0.367 0.750 0.625 CB 1.422 10 residues pruned to eliminate duplicates U: 9 4.826 2.309 -0.080 0.410 0.625 0.375 CB 1.412 9 residues pruned to eliminate duplicates V: 6 5.735 2.207 0.173 0.365 0.800 0.600 CB 1.431 W: 6 3.541 2.238 -0.172 0.290 0.800 0.800 N 1.353 X: 8 7.383 1.892 0.140 0.789 0.857 0.714 CB 1.171 Y: 6 2.235 1.890 0.247 0.282 0.600 0.400 CB 0.904 Z: 6 2.844 2.226 -0.368 0.709 0.600 0.200 CB 1.246 6 residues pruned to eliminate duplicates Z: 9 5.401 2.153 0.268 0.341 0.625 0.375 CB 1.330 12 residues pruned to eliminate duplicates Z: 7 3.101 2.275 0.291 0.209 0.500 0.500 CB 1.215 7 residues pruned to eliminate duplicates Z: 9 2.800 1.638 0.216 0.252 0.750 0.250 N 0.881 Z: 11 6.240 2.119 0.229 0.353 0.800 0.500 N 1.110 10 residues pruned to eliminate duplicates Z: 18 7.260 2.092 -0.002 0.415 0.941 0.529 CB 0.979 18 residues pruned to eliminate duplicates Z: 9 4.249 1.482 0.205 0.344 0.875 0.500 CB 1.140 Z: 11 7.727 2.210 0.233 0.377 0.800 0.500 CB 1.279 9 residues pruned to eliminate duplicates Z: 9 3.898 1.558 1.001 0.245 0.625 0.500 CB 0.949 8 1.294 1.195 0.096 0.231 0.714 0.429 O 0.715 ? Using tripeptides from previous cycle as seeds Z: 8 7.411 1.854 0.547 0.329 0.857 0.286 CB 1.375 8 residues pruned to eliminate duplicates Z: 8 8.618 2.577 0.233 0.414 0.714 0.429 CB 1.571 8 residues pruned to eliminate duplicates Z: 9 11.021 2.534 0.262 0.338 0.875 0.500 CB 1.663 10 residues pruned to eliminate duplicates Z: 8 8.948 1.954 0.452 0.592 0.857 0.714 O 1.274 9 residues pruned to eliminate duplicates Z: 6 8.187 1.949 0.484 0.637 0.800 0.600 CB 1.391 6 residues pruned to eliminate duplicates Z: 7 9.253 1.747 0.597 0.655 1.000 0.500 CB 1.172 6 residues pruned to eliminate duplicates Z: 9 13.587 2.129 0.352 0.737 0.875 0.375 CB 1.542 7 residues pruned to eliminate duplicates Z: 9 15.509 2.078 0.319 0.771 1.000 0.750 CB 1.575 9 residues pruned to eliminate duplicates Z: 9 18.188 2.105 0.496 0.769 1.000 0.250 CB 1.608 9 residues pruned to eliminate duplicates Z: 9 13.174 2.061 0.275 0.804 0.875 0.375 CB 1.553 9 residues pruned to eliminate duplicates Z: 8 11.427 2.096 0.527 0.660 0.857 0.429 CB 1.357 8 residues pruned to eliminate duplicates Z: 8 13.995 2.298 0.461 0.683 0.857 0.286 CB 1.553 9 residues pruned to eliminate duplicates Z: 11 25.919 2.422 0.407 0.784 1.000 0.800 O 1.872 11 residues pruned to eliminate duplicates Z: 9 18.896 2.464 0.717 0.502 0.875 0.500 N 1.801 9 residues pruned to eliminate duplicates Z: 18 20.851 2.425 0.443 0.459 0.941 0.471 CB 1.602 18 residues pruned to eliminate duplicates Z: 17 14.095 2.336 0.340 0.482 0.812 0.562 CB 1.410 17 residues pruned to eliminate duplicates Z: 18 19.643 2.305 0.611 0.397 0.941 0.353 CB 1.521 33 residues pruned to eliminate duplicates Z: 11 17.329 2.216 0.941 0.680 0.800 0.500 CB 1.350 11 residues pruned to eliminate duplicates Z: 18 15.534 2.374 0.324 0.426 0.824 0.529 CB 1.572 18 residues pruned to eliminate duplicates Z: 11 12.977 2.456 0.274 0.582 0.800 0.400 CB 1.514 11 residues pruned to eliminate duplicates Z: 13 17.480 2.486 0.359 0.530 0.833 0.333 CB 1.739 13 residues pruned to eliminate duplicates Z: 16 3.885 2.218 0.227 0.218 0.467 0.200 CB 1.100 9 residues pruned to eliminate duplicates Z: 7 6.541 1.821 0.474 0.429 1.000 0.333 CB 1.071 7 residues pruned to eliminate duplicates 50 residues left after pruning, divided into chains as follows: A: 8 B: 6 C: 17 D: 8 E: 11 CC for partial structure against native data = 7.78 % ------------------------------------------------------------------------------ Global autotracing cycle 22 = 0.300, Contrast = 0.735, Connect. = 0.660 for dens.mod. cycle 1 = 0.300, Contrast = 0.885, Connect. = 0.697 for dens.mod. cycle 2 = 0.300, Contrast = 0.894, Connect. = 0.719 for dens.mod. cycle 3 = 0.300, Contrast = 0.865, Connect. = 0.725 for dens.mod. cycle 4 = 0.300, Contrast = 0.842, Connect. = 0.730 for dens.mod. cycle 5 = 0.300, Contrast = 0.821, Connect. = 0.732 for dens.mod. cycle 6 = 0.300, Contrast = 0.807, Connect. = 0.735 for dens.mod. cycle 7 = 0.300, Contrast = 0.796, Connect. = 0.736 for dens.mod. cycle 8 = 0.300, Contrast = 0.786, Connect. = 0.737 for dens.mod. cycle 9 = 0.300, Contrast = 0.779, Connect. = 0.739 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 896 peaks > 0.5 sigma used to seed fragment search Space for about 562 unique residues taking solvent into account 184 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 4.266 2.136 0.144 0.389 0.600 0.400 CB 1.464 B: 10 9.071 2.198 0.103 0.452 0.889 0.667 CB 1.474 C: 6 4.400 2.362 0.912 0.568 0.600 0.200 N 0.680 D: 9 9.297 2.211 0.113 0.398 0.875 0.500 CB 1.699 10 residues pruned to eliminate duplicates E: 9 3.427 2.082 0.256 0.233 0.625 0.250 CB 1.011 F: 8 5.978 2.442 -0.377 0.467 0.857 0.571 CB 1.792 8 residues pruned to eliminate duplicates G: 9 6.624 2.345 -0.012 0.368 0.875 0.625 CB 1.331 9 residues pruned to eliminate duplicates H: 8 11.648 2.230 0.209 0.468 1.000 0.429 N 1.686 I: 6 9.373 1.972 1.264 0.553 0.600 0.600 O 1.486 J: 7 4.683 1.633 0.132 0.337 1.000 0.667 N 1.236 K: 7 5.763 1.868 0.061 0.631 0.833 0.333 CB 1.259 L: 6 4.680 1.984 0.123 0.456 1.000 0.400 CB 0.982 M: 8 19.938 2.209 0.857 0.879 1.000 0.571 CB 1.332 N: 9 3.411 1.487 0.685 0.250 0.625 0.500 CB 1.028 O: 6 4.861 2.151 0.033 0.478 0.800 0.400 CB 1.250 6 residues pruned to eliminate duplicates P: 6 2.538 1.569 0.112 0.634 1.000 0.800 N 0.574 Q: 10 3.380 1.577 0.296 0.238 0.667 0.333 CB 1.120 R: 8 8.420 1.875 0.425 0.552 0.857 0.429 CB 1.321 6 1.913 1.358 0.361 0.409 0.800 0.400 N 0.637 ? S: 7 6.658 2.175 0.340 0.623 0.667 0.333 N 1.246 T: 8 5.726 1.769 0.217 0.729 0.857 0.571 CB 0.954 U: 8 3.163 1.818 0.566 0.312 0.714 0.429 CB 0.724 6 1.918 1.362 0.138 0.331 0.600 0.400 N 1.110 ? V: 7 6.665 2.059 0.983 0.395 0.833 0.500 CB 0.893 W: 6 4.427 1.322 0.619 0.561 0.800 0.600 O 1.089 X: 15 4.910 1.523 0.722 0.190 0.714 0.214 CB 1.016 Using tripeptides from previous cycle as seeds Y: 6 3.385 1.440 0.578 0.244 0.800 0.000 O 1.120 Z: 7 6.284 1.777 0.052 0.748 0.833 0.333 CB 1.320 7 residues pruned to eliminate duplicates Z: 7 6.043 1.725 0.242 0.865 0.833 0.833 CB 1.013 7 residues pruned to eliminate duplicates Z: 7 4.582 1.735 0.616 0.699 0.833 0.167 CB 0.668 7 residues pruned to eliminate duplicates Z: 7 3.387 2.358 0.064 0.509 0.667 0.167 N 0.820 7 residues pruned to eliminate duplicates Z: 8 8.682 2.384 0.121 0.521 0.714 0.143 N 1.684 Z: 7 8.101 2.291 0.537 0.527 0.833 0.167 CB 1.098 7 residues pruned to eliminate duplicates Z: 11 9.197 2.022 0.605 0.376 0.900 0.500 CB 1.137 7 residues pruned to eliminate duplicates Z: 9 23.113 2.275 0.853 0.793 1.000 0.500 CB 1.499 10 residues pruned to eliminate duplicates Z: 9 26.461 2.177 0.999 0.788 1.000 0.750 O 1.670 12 residues pruned to eliminate duplicates Z: 9 17.282 2.022 1.013 0.713 0.875 0.500 CB 1.415 9 residues pruned to eliminate duplicates Z: 16 12.682 1.947 0.315 0.382 0.933 0.333 CB 1.553 16 residues pruned to eliminate duplicates 50 residues left after pruning, divided into chains as follows: A: 8 B: 6 C: 8 D: 6 E: 6 F: 8 G: 8 CC for partial structure against native data = 8.24 % ------------------------------------------------------------------------------ Global autotracing cycle 23 = 0.300, Contrast = 0.738, Connect. = 0.666 for dens.mod. cycle 1 = 0.300, Contrast = 0.890, Connect. = 0.705 for dens.mod. cycle 2 = 0.300, Contrast = 0.894, Connect. = 0.726 for dens.mod. cycle 3 = 0.300, Contrast = 0.863, Connect. = 0.729 for dens.mod. cycle 4 = 0.300, Contrast = 0.839, Connect. = 0.733 for dens.mod. cycle 5 = 0.300, Contrast = 0.820, Connect. = 0.734 for dens.mod. cycle 6 = 0.300, Contrast = 0.805, Connect. = 0.736 for dens.mod. cycle 7 = 0.300, Contrast = 0.792, Connect. = 0.737 for dens.mod. cycle 8 = 0.300, Contrast = 0.780, Connect. = 0.739 for dens.mod. cycle 9 = 0.300, Contrast = 0.771, Connect. = 0.739 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 902 peaks > 0.5 sigma used to seed fragment search Space for about 562 unique residues taking solvent into account 166 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 9.897 2.205 0.087 0.592 0.857 0.571 N 1.667 B: 8 10.512 2.000 0.397 0.402 1.000 0.429 N 1.576 6 residues pruned to eliminate duplicates C: 8 5.254 2.131 0.589 0.214 0.571 0.429 CB 1.437 D: 8 2.964 1.933 -0.157 0.306 0.714 0.286 CB 1.194 E: 6 7.061 2.208 -0.047 0.628 0.800 0.600 CB 1.663 6 residues pruned to eliminate duplicates F: 6 4.306 2.554 1.350 0.288 0.600 0.400 CB 0.679 G: 7 4.076 1.776 0.756 0.276 0.500 0.500 N 1.375 H: 6 3.519 2.276 0.478 0.248 0.600 0.400 CB 1.043 6 1.970 1.388 0.554 0.376 0.600 0.400 CB 0.777 ? I: 14 3.090 1.568 0.801 0.120 0.538 0.308 N 0.909 J: 8 4.018 2.150 1.158 0.162 0.429 0.286 CB 1.153 K: 7 3.989 1.316 0.587 0.547 0.833 0.667 CB 0.894 L: 7 5.851 1.894 0.923 0.669 0.500 0.333 N 1.122 M: 12 3.622 1.897 0.861 0.200 0.364 0.273 N 1.216 N: 8 8.585 1.930 0.482 0.834 0.857 0.429 CB 0.992 O: 7 2.345 1.361 0.716 0.216 0.667 0.167 N 0.859 P: 12 2.370 1.779 0.350 0.198 0.636 0.273 CB 0.670 Using tripeptides from previous cycle as seeds Q: 6 4.092 1.726 0.009 0.385 1.000 0.200 CB 1.187 6 residues pruned to eliminate duplicates R: 7 9.995 2.314 0.413 0.574 1.000 0.333 CB 1.161 7 residues pruned to eliminate duplicates S: 7 3.290 1.322 0.541 0.426 0.667 0.500 CB 1.067 T: 7 7.502 1.833 0.217 0.828 0.833 0.667 O 1.240 U: 6 7.490 2.001 0.166 0.686 0.800 0.600 O 1.513 6 residues pruned to eliminate duplicates V: 7 7.971 1.838 0.354 0.868 0.833 0.833 CB 1.147 7 residues pruned to eliminate duplicates W: 8 12.246 1.971 0.331 0.815 1.000 0.571 CB 1.342 7 residues pruned to eliminate duplicates X: 8 8.443 2.091 1.042 0.555 0.714 0.429 CB 0.992 Y: 7 8.711 1.992 0.506 0.540 0.833 0.500 N 1.368 7 residues pruned to eliminate duplicates Z: 9 20.432 2.166 0.888 0.609 0.875 0.500 O 1.819 Z: 10 20.720 1.969 1.091 0.688 0.889 0.444 CB 1.589 Z: 11 24.663 1.868 1.480 0.694 1.000 0.600 CB 1.411 26 residues pruned to eliminate duplicates Z: 10 19.995 1.903 1.029 0.722 1.000 0.889 N 1.412 11 residues pruned to eliminate duplicates 49 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 10 D: 7 E: 8 F: 11 CC for partial structure against native data = 9.03 % ------------------------------------------------------------------------------ Global autotracing cycle 24 = 0.300, Contrast = 0.734, Connect. = 0.664 for dens.mod. cycle 1 = 0.300, Contrast = 0.872, Connect. = 0.707 for dens.mod. cycle 2 = 0.300, Contrast = 0.886, Connect. = 0.729 for dens.mod. cycle 3 = 0.300, Contrast = 0.857, Connect. = 0.733 for dens.mod. cycle 4 = 0.300, Contrast = 0.831, Connect. = 0.736 for dens.mod. cycle 5 = 0.300, Contrast = 0.814, Connect. = 0.738 for dens.mod. cycle 6 = 0.300, Contrast = 0.799, Connect. = 0.739 for dens.mod. cycle 7 = 0.300, Contrast = 0.786, Connect. = 0.741 for dens.mod. cycle 8 = 0.300, Contrast = 0.776, Connect. = 0.742 for dens.mod. cycle 9 = 0.300, Contrast = 0.768, Connect. = 0.743 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 899 peaks > 0.5 sigma used to seed fragment search Space for about 562 unique residues taking solvent into account 182 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 10.820 2.220 0.220 0.622 0.750 0.625 CB 1.678 B: 7 8.360 2.200 0.466 0.393 0.833 0.667 CB 1.423 7 residues pruned to eliminate duplicates C: 10 11.140 2.104 0.077 0.612 1.000 0.667 CB 1.473 9 residues pruned to eliminate duplicates D: 10 5.988 1.912 0.763 0.472 0.667 0.111 CB 0.914 E: 6 3.987 2.065 0.399 0.289 0.600 0.400 CB 1.304 F: 6 8.637 2.108 1.503 0.411 0.600 0.400 N 1.339 G: 9 16.351 1.988 1.421 0.675 0.875 0.750 CB 1.169 H: 6 4.874 2.054 -0.272 0.641 1.000 0.600 CB 1.278 I: 7 5.078 2.056 -0.163 0.539 0.833 0.167 CB 1.391 7 residues pruned to eliminate duplicates J: 7 9.982 2.038 0.185 0.722 1.000 0.667 CB 1.381 K: 6 2.664 1.801 0.975 0.328 0.600 0.600 CB 0.674 L: 7 5.628 1.838 0.773 0.360 0.667 0.500 CB 1.230 M: 6 5.213 2.412 0.539 0.340 0.600 0.600 CB 1.247 N: 11 11.791 2.266 0.343 0.584 0.800 0.500 CB 1.413 O: 6 4.422 1.185 1.262 0.835 1.000 0.600 O 0.553 P: 10 17.210 2.229 0.933 0.398 0.778 0.333 N 1.906 17 residues pruned to eliminate duplicates Q: 6 3.080 1.442 0.220 0.474 0.800 0.400 N 1.005 R: 7 4.085 1.907 0.138 0.394 0.667 0.500 CB 1.290 S: 8 5.660 1.751 -0.050 0.464 1.000 0.571 CB 1.333 T: 6 3.482 2.010 -0.244 0.590 0.800 0.600 CB 1.176 6 residues pruned to eliminate duplicates U: 6 9.411 2.093 0.498 0.654 0.800 0.800 C 1.455 V: 12 4.521 2.069 1.011 0.078 0.636 0.364 CB 0.890 W: 12 6.677 2.041 0.690 0.301 0.727 0.364 CB 1.002 11 residues pruned to eliminate duplicates X: 6 2.144 1.893 0.142 0.624 1.000 0.400 CB 0.394 Y: 10 3.406 1.953 1.096 0.241 0.556 0.333 CB 0.674 6 residues pruned to eliminate duplicates Z: 11 9.782 2.028 0.363 0.455 0.800 0.500 N 1.465 11 residues pruned to eliminate duplicates 8 1.992 1.264 0.028 0.357 0.857 0.429 CB 0.789 ? Z: 6 2.372 1.225 0.031 0.352 1.000 0.600 O 0.987 Using tripeptides from previous cycle as seeds Z: 6 6.086 1.446 0.353 0.659 1.000 0.800 N 1.201 6 residues pruned to eliminate duplicates Z: 6 2.185 1.971 -0.201 0.399 0.600 0.400 CB 1.151 6 residues pruned to eliminate duplicates Z: 8 3.258 1.781 -0.079 0.268 0.714 0.429 CB 1.368 8 residues pruned to eliminate duplicates Z: 6 11.780 2.102 0.291 0.752 1.000 0.200 CB 1.550 Z: 7 6.851 1.786 0.196 0.703 1.000 0.667 O 1.089 7 residues pruned to eliminate duplicates Z: 6 8.778 1.796 0.233 0.828 1.000 0.600 CB 1.335 5 residues pruned to eliminate duplicates Z: 7 7.399 1.719 0.481 0.885 1.000 0.667 CB 0.856 6 residues pruned to eliminate duplicates Z: 8 15.639 2.678 0.919 0.511 0.714 0.429 CB 1.593 8 residues pruned to eliminate duplicates Z: 11 18.839 2.282 1.029 0.410 0.800 0.500 N 1.767 12 residues pruned to eliminate duplicates Z: 9 22.597 2.370 1.081 0.715 1.000 0.875 CB 1.333 11 residues pruned to eliminate duplicates Z: 10 23.677 2.606 0.643 0.704 0.889 0.889 CB 1.722 9 residues pruned to eliminate duplicates Z: 11 21.072 2.390 0.576 0.682 0.900 0.600 CB 1.663 11 residues pruned to eliminate duplicates Z: 13 20.899 2.184 0.877 0.530 0.917 0.417 CB 1.559 13 residues pruned to eliminate duplicates Z: 13 17.634 2.308 0.895 0.443 0.833 0.417 CB 1.481 12 residues pruned to eliminate duplicates Z: 11 25.499 1.894 1.309 0.732 1.000 0.600 N 1.496 11 residues pruned to eliminate duplicates Z: 6 2.108 1.702 0.054 0.769 0.800 0.600 CB 0.518 6 residues pruned to eliminate duplicates 51 residues left after pruning, divided into chains as follows: A: 8 B: 10 C: 6 D: 6 E: 8 F: 13 CC for partial structure against native data = 8.43 % ------------------------------------------------------------------------------ Global autotracing cycle 25 = 0.300, Contrast = 0.675, Connect. = 0.671 for dens.mod. cycle 1 = 0.300, Contrast = 0.806, Connect. = 0.705 for dens.mod. cycle 2 = 0.300, Contrast = 0.821, Connect. = 0.725 for dens.mod. cycle 3 = 0.300, Contrast = 0.804, Connect. = 0.730 for dens.mod. cycle 4 = 0.300, Contrast = 0.792, Connect. = 0.735 for dens.mod. cycle 5 = 0.300, Contrast = 0.780, Connect. = 0.737 for dens.mod. cycle 6 = 0.300, Contrast = 0.771, Connect. = 0.740 for dens.mod. cycle 7 = 0.300, Contrast = 0.763, Connect. = 0.741 for dens.mod. cycle 8 = 0.300, Contrast = 0.756, Connect. = 0.743 for dens.mod. cycle 9 = 0.300, Contrast = 0.749, Connect. = 0.744 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 862 peaks > 0.5 sigma used to seed fragment search Space for about 562 unique residues taking solvent into account 168 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 21.146 2.471 0.468 0.744 1.000 0.889 CB 1.563 B: 6 12.003 2.221 0.410 0.654 0.800 0.800 N 1.856 C: 10 8.849 2.158 0.104 0.341 1.000 0.444 CB 1.472 D: 9 9.664 2.272 0.206 0.552 0.875 0.375 CB 1.355 7 residues pruned to eliminate duplicates E: 10 11.730 2.247 0.057 0.571 1.000 0.556 CB 1.537 10 residues pruned to eliminate duplicates F: 8 4.840 1.876 1.084 0.276 0.429 0.429 N 1.406 G: 8 7.716 2.080 0.714 0.407 0.857 0.714 N 1.052 H: 6 3.342 1.468 0.841 0.756 0.600 0.600 CB 0.734 I: 6 7.039 1.926 1.307 0.297 0.600 0.600 N 1.481 J: 7 7.266 2.216 -0.009 0.473 1.000 0.667 CB 1.388 K: 7 8.779 2.175 0.488 0.605 0.833 0.333 CB 1.202 L: 9 7.071 2.163 -0.114 0.454 1.000 0.500 CB 1.367 M: 7 3.549 1.639 0.046 0.492 0.833 0.500 N 1.022 N: 8 4.768 1.589 0.376 0.471 0.857 0.429 CB 0.991 O: 7 8.898 2.381 0.139 0.548 0.833 0.500 CB 1.533 P: 6 2.543 1.663 -0.020 0.436 0.800 0.400 CB 0.932 Q: 10 9.398 2.259 0.157 0.449 0.778 0.444 N 1.625 10 residues pruned to eliminate duplicates R: 7 9.116 1.678 1.478 0.654 0.833 0.500 CB 0.930 S: 15 6.779 1.802 0.024 0.320 0.857 0.571 N 1.397 7 residues pruned to eliminate duplicates T: 11 19.152 1.852 0.738 0.600 1.000 0.200 C 1.710 U: 7 4.963 1.601 0.281 0.435 0.833 0.833 N 1.267 7 residues pruned to eliminate duplicates V: 6 3.345 1.806 0.078 0.412 0.600 0.600 CB 1.403 6 residues pruned to eliminate duplicates W: 7 3.632 2.019 0.198 0.346 0.667 0.500 CB 1.087 6 1.543 1.378 -0.131 0.796 0.800 0.800 CB 0.556 ? X: 11 14.464 2.291 0.813 0.522 0.800 0.400 CB 1.347 11 residues pruned to eliminate duplicates Y: 7 4.267 1.477 1.359 0.388 1.000 0.167 CB 0.563 Z: 7 3.310 1.756 0.014 0.388 0.667 0.333 CB 1.282 Z: 6 6.220 1.696 0.053 0.584 1.000 0.600 CB 1.438 Z: 7 10.032 2.488 0.232 0.429 0.833 0.500 CB 1.725 7 residues pruned to eliminate duplicates Z: 7 8.687 1.924 0.789 0.827 0.833 0.500 CB 0.932 Z: 6 2.880 1.375 0.953 0.507 0.800 0.600 CB 0.596 Z: 16 6.930 1.778 0.094 0.427 0.867 0.333 CB 1.145 13 residues pruned to eliminate duplicates Z: 6 2.406 1.429 0.209 0.385 1.000 0.600 CB 0.704 Z: 9 4.404 2.096 -0.146 0.374 0.750 0.375 CB 1.327 9 residues pruned to eliminate duplicates Z: 14 6.975 1.826 0.056 0.415 0.923 0.308 CB 1.187 14 residues pruned to eliminate duplicates Z: 11 6.403 1.773 0.367 0.361 0.800 0.400 CB 1.213 11 residues pruned to eliminate duplicates 7 1.458 1.450 0.101 0.192 0.833 0.167 CB 0.647 ? Using tripeptides from previous cycle as seeds Z: 8 2.179 1.819 -0.163 0.311 0.571 0.429 N 1.167 8 residues pruned to eliminate duplicates Z: 10 9.045 2.046 0.040 0.489 1.000 0.556 CB 1.433 11 residues pruned to eliminate duplicates Z: 6 6.137 1.783 1.105 0.355 0.800 0.400 N 1.069 Z: 7 6.217 1.790 0.743 0.330 0.833 0.333 CB 1.176 17 residues pruned to eliminate duplicates Z: 7 5.232 1.497 0.384 0.502 1.000 0.500 CB 1.029 15 residues pruned to eliminate duplicates Z: 7 9.207 1.965 0.458 0.675 0.833 0.333 CB 1.340 Z: 9 13.639 1.921 0.530 0.721 1.000 0.250 CB 1.345 7 residues pruned to eliminate duplicates Z: 8 12.304 2.060 0.430 0.840 1.000 0.714 CB 1.178 8 residues pruned to eliminate duplicates Z: 7 10.458 1.893 0.480 0.741 1.000 0.333 CB 1.227 7 residues pruned to eliminate duplicates Z: 12 11.282 1.682 0.428 0.665 0.909 0.455 N 1.338 8 residues pruned to eliminate duplicates Z: 7 10.418 2.129 0.121 0.835 0.833 0.667 CB 1.602 7 residues pruned to eliminate duplicates Z: 11 12.462 2.435 0.882 0.179 0.700 0.400 CB 1.809 Z: 8 12.746 2.610 0.461 0.545 0.571 0.286 CB 2.115 17 residues pruned to eliminate duplicates Z: 15 17.289 2.099 0.799 0.475 0.857 0.429 CB 1.463 11 residues pruned to eliminate duplicates Z: 8 11.676 2.569 0.556 0.515 0.714 0.429 CB 1.522 8 residues pruned to eliminate duplicates Z: 9 8.419 2.562 0.522 0.254 0.625 0.375 CB 1.620 9 residues pruned to eliminate duplicates Z: 13 23.234 2.421 0.895 0.514 0.917 0.500 CB 1.572 16 residues pruned to eliminate duplicates Z: 12 19.279 2.354 0.622 0.656 0.818 0.545 CB 1.610 12 residues pruned to eliminate duplicates Z: 11 26.469 2.511 0.977 0.634 0.900 0.500 CB 1.653 13 residues pruned to eliminate duplicates Z: 11 23.987 2.261 1.151 0.587 0.800 0.600 CB 1.792 11 residues pruned to eliminate duplicates Z: 10 5.819 2.239 0.785 0.056 0.556 0.222 CB 1.572 62 residues left after pruning, divided into chains as follows: A: 6 B: 17 C: 8 D: 7 E: 13 F: 11 CC for partial structure against native data = 10.45 % ------------------------------------------------------------------------------ Global autotracing cycle 26 = 0.300, Contrast = 0.674, Connect. = 0.674 for dens.mod. cycle 1 = 0.300, Contrast = 0.801, Connect. = 0.710 for dens.mod. cycle 2 = 0.300, Contrast = 0.826, Connect. = 0.730 for dens.mod. cycle 3 = 0.300, Contrast = 0.805, Connect. = 0.735 for dens.mod. cycle 4 = 0.300, Contrast = 0.792, Connect. = 0.739 for dens.mod. cycle 5 = 0.300, Contrast = 0.781, Connect. = 0.740 for dens.mod. cycle 6 = 0.300, Contrast = 0.775, Connect. = 0.743 for dens.mod. cycle 7 = 0.300, Contrast = 0.769, Connect. = 0.744 for dens.mod. cycle 8 = 0.300, Contrast = 0.763, Connect. = 0.746 for dens.mod. cycle 9 = 0.300, Contrast = 0.758, Connect. = 0.747 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 900 peaks > 0.5 sigma used to seed fragment search Space for about 562 unique residues taking solvent into account 188 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 25.644 2.560 0.974 0.621 0.889 0.667 CB 1.698 B: 10 13.559 2.259 0.680 0.674 0.889 0.778 CB 1.141 C: 7 6.828 1.891 0.793 0.555 0.500 0.500 CA 1.559 D: 6 8.944 2.206 0.149 0.526 1.000 0.600 CB 1.539 E: 8 10.172 1.785 0.725 0.734 0.857 0.714 CB 1.180 6 residues pruned to eliminate duplicates F: 7 9.436 1.916 0.276 0.735 0.833 0.667 CB 1.530 G: 9 14.288 2.048 0.488 0.662 1.000 0.375 CB 1.427 6 residues pruned to eliminate duplicates H: 7 8.349 1.807 0.339 0.474 1.000 0.500 O 1.447 I: 8 7.848 1.787 0.391 0.398 0.857 0.286 CB 1.551 7 residues pruned to eliminate duplicates J: 7 15.097 2.187 0.737 0.530 1.000 0.667 CB 1.576 K: 17 10.776 2.032 0.111 0.382 0.875 0.438 CB 1.547 L: 7 13.753 2.062 1.060 0.527 0.833 0.667 N 1.544 M: 6 7.771 1.850 0.762 0.455 0.800 0.400 CB 1.396 N: 9 6.292 1.938 -0.050 0.614 0.875 0.375 N 1.240 O: 7 17.785 2.485 1.097 0.568 0.667 0.167 CB 1.957 P: 10 13.992 2.082 0.731 0.649 0.889 0.556 CB 1.267 10 residues pruned to eliminate duplicates Q: 6 4.251 1.854 0.171 0.430 0.600 0.400 N 1.570 R: 6 10.928 2.310 0.207 0.825 0.800 0.800 CB 1.653 6 residues pruned to eliminate duplicates S: 8 2.623 2.040 0.293 0.202 0.429 0.286 N 1.248 T: 8 5.594 2.233 -0.186 0.478 0.857 0.571 CB 1.388 8 residues pruned to eliminate duplicates U: 12 16.400 2.273 1.125 0.564 0.636 0.364 CB 1.511 12 residues pruned to eliminate duplicates V: 7 5.313 1.755 0.312 0.416 1.000 0.333 CB 1.029 W: 8 4.529 1.723 0.379 0.457 0.714 0.571 CB 1.054 X: 7 6.857 1.831 0.666 0.523 0.667 0.500 CB 1.346 7 residues pruned to eliminate duplicates Y: 7 6.504 1.605 1.248 0.621 0.500 0.333 CA 1.313 Z: 7 5.030 1.754 0.081 0.537 0.833 0.833 CB 1.254 Z: 6 5.239 1.774 0.081 0.624 1.000 0.800 CB 1.086 6 residues pruned to eliminate duplicates Z: 6 2.643 1.423 0.705 0.630 0.800 0.800 CB 0.539 Z: 7 4.725 1.826 -0.110 0.530 0.833 0.500 CB 1.382 7 residues pruned to eliminate duplicates Z: 6 6.354 1.686 1.139 0.680 0.800 0.400 N 0.835 Z: 9 12.461 2.334 0.843 0.601 0.875 0.375 N 1.063 9 residues pruned to eliminate duplicates Z: 13 8.529 1.957 -0.021 0.492 0.917 0.500 CB 1.413 13 residues pruned to eliminate duplicates Z: 15 8.457 1.949 0.056 0.433 0.857 0.429 CB 1.374 15 residues pruned to eliminate duplicates Z: 7 5.821 2.129 0.170 0.413 1.000 0.500 CB 1.046 Z: 9 5.862 1.882 0.196 0.338 0.750 0.375 CB 1.465 9 residues pruned to eliminate duplicates Z: 8 10.683 1.851 0.938 0.525 0.714 0.429 O 1.537 Z: 7 8.592 1.968 0.448 0.599 0.833 0.667 CB 1.344 7 residues pruned to eliminate duplicates Z: 9 11.466 1.860 0.485 0.894 0.875 0.625 CB 1.203 7 1.319 1.157 0.025 0.241 0.667 0.500 CB 0.919 ? Z: 6 2.230 1.620 0.895 0.384 0.600 0.400 CB 0.612 Z: 6 2.266 1.475 1.332 0.427 0.600 0.400 CB 0.530 Z: 8 9.052 2.197 0.278 0.689 0.857 0.571 CB 1.196 8 residues pruned to eliminate duplicates Z: 8 5.015 1.986 0.255 0.429 0.857 0.714 CB 0.955 Using tripeptides from previous cycle as seeds Z: 7 7.656 1.780 0.741 0.457 0.833 0.333 CB 1.265 8 residues pruned to eliminate duplicates Z: 7 5.194 1.808 -0.065 0.569 0.833 0.333 N 1.407 7 residues pruned to eliminate duplicates Z: 15 8.365 2.009 0.042 0.314 0.857 0.500 N 1.532 15 residues pruned to eliminate duplicates Z: 17 11.785 2.035 0.129 0.421 0.875 0.500 N 1.591 17 residues pruned to eliminate duplicates Z: 6 5.243 1.807 0.255 0.395 1.000 0.400 CB 1.156 6 residues pruned to eliminate duplicates Z: 8 6.198 2.261 -0.063 0.418 0.857 0.571 CB 1.405 8 residues pruned to eliminate duplicates Z: 15 6.342 1.935 0.011 0.264 0.857 0.357 N 1.322 15 residues pruned to eliminate duplicates Z: 10 10.221 1.952 0.522 0.500 0.778 0.444 CB 1.474 10 residues pruned to eliminate duplicates Z: 10 8.904 2.165 0.150 0.528 1.000 0.333 CB 1.159 10 residues pruned to eliminate duplicates Z: 7 14.453 2.292 0.243 0.731 1.000 0.833 CB 1.683 7 residues pruned to eliminate duplicates Z: 7 6.177 1.732 0.258 0.445 1.000 0.667 CB 1.225 7 residues pruned to eliminate duplicates Z: 8 12.997 2.133 0.449 0.786 1.000 0.571 CB 1.235 Z: 8 15.217 2.064 0.604 0.823 1.000 0.429 CB 1.314 8 residues pruned to eliminate duplicates Z: 8 11.255 2.157 0.328 0.804 1.000 0.714 CB 1.139 8 residues pruned to eliminate duplicates Z: 6 4.542 2.099 0.185 0.662 0.800 0.800 CB 0.879 6 residues pruned to eliminate duplicates Z: 11 11.965 1.862 0.506 0.702 1.000 0.500 CB 1.123 7 residues pruned to eliminate duplicates Z: 8 9.248 2.020 0.152 0.782 1.000 0.571 CB 1.171 8 residues pruned to eliminate duplicates Z: 11 6.908 1.797 0.694 0.483 0.700 0.200 N 1.044 10 residues pruned to eliminate duplicates Z: 12 11.825 1.849 0.445 0.577 0.909 0.455 CB 1.363 12 residues pruned to eliminate duplicates Z: 6 5.741 1.434 0.732 0.455 1.000 0.400 CB 1.082 6 residues pruned to eliminate duplicates Z: 9 5.404 1.860 0.706 0.524 0.750 0.250 N 0.784 9 residues pruned to eliminate duplicates Z: 8 10.098 2.496 0.793 0.273 0.714 0.286 CB 1.545 8 residues pruned to eliminate duplicates Z: 9 11.430 2.572 1.090 0.149 0.625 0.125 CB 1.854 9 residues pruned to eliminate duplicates Z: 8 14.368 2.711 0.764 0.230 0.714 0.429 CB 2.177 8 residues pruned to eliminate duplicates Z: 12 15.593 2.499 0.717 0.479 0.636 0.455 CB 1.759 12 residues pruned to eliminate duplicates Z: 13 17.156 2.414 0.884 0.451 0.833 0.583 CB 1.375 27 residues pruned to eliminate duplicates Z: 13 25.829 2.132 1.197 0.628 0.833 0.583 CB 1.694 10 residues pruned to eliminate duplicates Z: 10 20.852 2.353 1.243 0.735 0.778 0.333 CB 1.371 10 residues pruned to eliminate duplicates Z: 10 5.847 1.946 0.498 0.330 0.667 0.556 CB 1.208 66 residues left after pruning, divided into chains as follows: A: 7 B: 17 C: 9 D: 6 E: 13 F: 14 CC for partial structure against native data = 9.01 % ------------------------------------------------------------------------------ Global autotracing cycle 27 = 0.300, Contrast = 0.721, Connect. = 0.673 for dens.mod. cycle 1 = 0.300, Contrast = 0.853, Connect. = 0.712 for dens.mod. cycle 2 = 0.300, Contrast = 0.863, Connect. = 0.733 for dens.mod. cycle 3 = 0.300, Contrast = 0.835, Connect. = 0.737 for dens.mod. cycle 4 = 0.300, Contrast = 0.813, Connect. = 0.740 for dens.mod. cycle 5 = 0.300, Contrast = 0.797, Connect. = 0.741 for dens.mod. cycle 6 = 0.300, Contrast = 0.785, Connect. = 0.743 for dens.mod. cycle 7 = 0.300, Contrast = 0.775, Connect. = 0.743 for dens.mod. cycle 8 = 0.300, Contrast = 0.767, Connect. = 0.745 for dens.mod. cycle 9 = 0.300, Contrast = 0.761, Connect. = 0.745 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 847 peaks > 0.5 sigma used to seed fragment search Space for about 562 unique residues taking solvent into account 167 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 22.170 2.363 0.844 0.694 1.000 0.818 CB 1.284 B: 10 17.151 2.307 0.617 0.738 0.889 0.667 N 1.393 10 residues pruned to eliminate duplicates C: 8 14.235 1.959 1.472 0.738 0.714 0.571 CB 1.257 8 residues pruned to eliminate duplicates D: 6 11.843 2.251 0.220 0.713 1.000 0.600 CB 1.590 E: 10 12.524 1.933 0.338 0.704 0.889 0.556 CB 1.508 6 residues pruned to eliminate duplicates F: 7 8.843 2.030 0.328 0.623 0.833 0.500 CB 1.431 9 residues pruned to eliminate duplicates G: 7 11.567 1.615 1.112 0.702 0.833 0.667 C 1.382 H: 13 11.384 2.008 0.401 0.766 1.000 0.417 CB 0.923 11 residues pruned to eliminate duplicates I: 9 13.154 1.992 0.374 0.809 1.000 0.875 CB 1.298 8 residues pruned to eliminate duplicates J: 7 3.918 1.577 0.310 0.407 0.833 0.500 CB 1.024 K: 10 31.121 2.130 1.483 0.715 1.000 0.778 N 1.614 12 residues pruned to eliminate duplicates L: 6 4.522 2.146 0.438 0.295 0.600 0.400 O 1.375 M: 6 3.602 2.035 0.329 0.603 1.000 0.400 CB 0.540 N: 6 6.808 1.720 0.379 0.621 1.000 0.400 CB 1.146 O: 7 11.090 2.190 0.170 0.709 0.833 0.500 N 1.753 P: 10 4.694 1.972 -0.284 0.430 0.889 0.444 CB 1.341 Q: 9 8.012 1.809 0.644 0.666 0.750 0.500 CB 1.090 R: 9 6.514 1.814 -0.035 0.697 1.000 0.375 CB 1.100 S: 8 6.036 1.924 -0.068 0.728 0.857 0.571 CB 1.208 T: 6 5.161 1.747 0.819 0.470 0.800 0.400 CB 0.936 U: 7 3.309 1.848 0.292 0.467 0.833 0.500 CB 0.702 7 residues pruned to eliminate duplicates V: 6 2.851 1.753 0.192 0.545 0.600 0.400 O 0.973 4 residues pruned to eliminate duplicates W: 8 7.312 1.929 0.212 0.717 1.000 0.714 CB 0.971 X: 9 3.665 1.760 1.186 0.258 0.625 0.250 CB 0.712 Y: 6 3.258 1.805 1.142 0.277 0.400 0.400 N 1.212 Z: 7 6.937 2.002 1.080 0.728 0.500 0.333 CB 1.107 Z: 8 3.854 1.680 1.409 0.266 0.571 0.286 CB 0.823 Z: 8 4.738 1.754 0.566 0.347 0.714 0.714 CB 1.078 8 residues pruned to eliminate duplicates Z: 6 3.836 1.743 0.022 0.329 0.800 0.400 CB 1.452 7 residues pruned to eliminate duplicates 6 1.782 1.717 0.377 0.293 0.600 0.400 CB 0.708 ? 6 1.330 1.815 0.084 0.100 0.800 0.200 CB 0.629 ? Z: 12 3.745 1.835 0.018 0.277 0.727 0.636 N 1.070 9 residues pruned to eliminate duplicates Z: 10 6.520 1.812 0.817 0.349 0.556 0.222 CB 1.399 Z: 7 3.511 1.985 0.365 0.085 0.667 0.167 CB 1.357 Z: 7 7.933 1.784 0.585 0.539 0.833 0.833 CB 1.323 Z: 11 15.424 2.101 0.852 0.741 0.800 0.600 CB 1.262 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 3.773 1.710 0.113 0.298 0.800 0.600 O 1.389 6 residues pruned to eliminate duplicates Z: 8 4.330 1.570 0.277 0.389 1.000 0.143 CB 0.918 6 residues pruned to eliminate duplicates Z: 6 4.502 1.798 0.120 0.480 0.800 0.600 N 1.275 6 residues pruned to eliminate duplicates Z: 11 8.279 1.925 0.379 0.267 0.900 0.300 N 1.429 12 residues pruned to eliminate duplicates Z: 6 5.243 1.896 -0.163 0.598 1.000 0.600 N 1.347 6 residues pruned to eliminate duplicates Z: 8 6.155 2.165 -0.218 0.522 1.000 0.571 CB 1.344 8 residues pruned to eliminate duplicates Z: 9 7.624 2.130 -0.135 0.472 1.000 0.625 CB 1.505 8 residues pruned to eliminate duplicates Z: 6 11.953 2.406 0.211 0.792 1.000 0.400 CB 1.421 12 residues pruned to eliminate duplicates Z: 8 9.970 2.222 0.152 0.797 1.000 0.571 CB 1.135 8 residues pruned to eliminate duplicates Z: 8 9.996 2.125 0.148 0.757 1.000 0.571 CB 1.231 8 residues pruned to eliminate duplicates Z: 8 9.769 2.233 0.291 0.698 1.000 0.857 CB 1.069 10 residues pruned to eliminate duplicates Z: 9 11.906 1.896 0.597 0.684 1.000 0.500 CB 1.174 7 residues pruned to eliminate duplicates Z: 8 8.634 2.044 0.270 0.797 0.857 0.714 CB 1.131 8 residues pruned to eliminate duplicates Z: 11 5.421 1.849 0.475 0.417 0.600 0.300 N 1.143 7 residues pruned to eliminate duplicates Z: 11 11.610 1.899 0.236 0.560 1.000 0.400 CB 1.476 11 residues pruned to eliminate duplicates Z: 11 5.104 1.733 0.769 0.342 0.500 0.200 CB 1.250 11 residues pruned to eliminate duplicates Z: 9 5.451 1.562 0.560 0.270 0.875 0.375 N 1.174 9 residues pruned to eliminate duplicates Z: 7 5.400 1.546 0.851 0.399 0.667 0.333 O 1.286 9 residues pruned to eliminate duplicates Z: 11 23.629 2.417 0.528 0.736 1.000 0.800 CB 1.638 11 residues pruned to eliminate duplicates Z: 8 12.240 2.600 0.912 0.278 0.714 0.286 CB 1.675 7 residues pruned to eliminate duplicates Z: 12 33.555 2.413 1.048 0.719 1.000 0.636 CB 1.679 23 residues pruned to eliminate duplicates Z: 11 29.107 2.401 0.803 0.739 1.000 0.900 CB 1.716 11 residues pruned to eliminate duplicates Z: 12 15.984 2.359 0.636 0.494 0.818 0.455 CB 1.535 12 residues pruned to eliminate duplicates Z: 9 23.665 2.563 1.129 0.719 0.750 0.375 N 1.677 9 residues pruned to eliminate duplicates Z: 11 13.008 2.292 0.767 0.446 0.700 0.300 CB 1.534 11 residues pruned to eliminate duplicates Z: 10 9.169 2.270 0.880 0.559 0.667 0.333 CB 1.015 Z: 13 18.244 2.038 1.068 0.628 0.917 0.250 CB 1.208 12 residues pruned to eliminate duplicates Z: 12 17.453 2.114 1.536 0.717 0.727 0.455 N 1.109 12 residues pruned to eliminate duplicates Z: 7 7.728 1.766 0.909 0.526 0.833 0.333 CB 1.094 7 residues pruned to eliminate duplicates Z: 11 9.743 2.137 0.710 0.510 0.600 0.300 N 1.391 11 residues pruned to eliminate duplicates 55 residues left after pruning, divided into chains as follows: A: 9 B: 7 C: 12 D: 14 E: 13 CC for partial structure against native data = 9.16 % ------------------------------------------------------------------------------ Global autotracing cycle 28 = 0.300, Contrast = 0.764, Connect. = 0.669 for dens.mod. cycle 1 = 0.300, Contrast = 0.890, Connect. = 0.708 for dens.mod. cycle 2 = 0.300, Contrast = 0.891, Connect. = 0.728 for dens.mod. cycle 3 = 0.300, Contrast = 0.861, Connect. = 0.731 for dens.mod. cycle 4 = 0.300, Contrast = 0.837, Connect. = 0.736 for dens.mod. cycle 5 = 0.300, Contrast = 0.819, Connect. = 0.737 for dens.mod. cycle 6 = 0.300, Contrast = 0.804, Connect. = 0.740 for dens.mod. cycle 7 = 0.300, Contrast = 0.793, Connect. = 0.741 for dens.mod. cycle 8 = 0.300, Contrast = 0.783, Connect. = 0.742 for dens.mod. cycle 9 = 0.300, Contrast = 0.775, Connect. = 0.743 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 898 peaks > 0.5 sigma used to seed fragment search Space for about 562 unique residues taking solvent into account 189 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 5.438 1.891 0.129 0.824 1.000 1.000 CB 0.727 B: 6 5.594 2.098 0.589 0.455 0.800 0.600 CB 0.982 C: 8 7.037 2.184 0.636 0.273 0.571 0.429 N 1.685 D: 10 11.740 1.755 0.501 0.842 0.889 0.778 CB 1.245 E: 10 9.729 1.999 0.139 0.732 0.889 0.667 CB 1.302 F: 8 17.595 2.027 1.160 0.716 1.000 0.714 N 1.249 7 residues pruned to eliminate duplicates G: 14 9.092 1.994 0.295 0.741 0.692 0.538 CB 1.137 8 residues pruned to eliminate duplicates H: 8 11.486 2.178 0.411 0.683 0.857 0.429 CB 1.392 9 residues pruned to eliminate duplicates I: 9 14.809 2.089 0.329 0.818 1.000 0.625 CB 1.431 9 residues pruned to eliminate duplicates J: 7 4.916 1.929 0.456 0.822 1.000 0.833 CB 0.541 7 residues pruned to eliminate duplicates K: 9 10.775 1.699 0.960 0.583 0.750 0.375 CB 1.409 L: 7 5.371 1.767 0.610 0.250 0.833 0.833 N 1.234 6 residues pruned to eliminate duplicates M: 8 14.223 2.189 1.351 0.727 0.714 0.571 CB 1.192 N: 8 10.332 2.080 1.128 0.599 0.714 0.429 CB 1.124 O: 6 3.147 1.620 0.335 0.441 0.600 0.400 N 1.152 P: 10 5.084 1.921 0.050 0.547 0.778 0.667 CB 1.032 Q: 6 4.023 1.982 -0.139 0.637 1.000 0.600 CB 0.928 R: 7 10.925 1.977 0.754 0.677 1.000 0.667 CB 1.092 7 residues pruned to eliminate duplicates S: 7 2.993 1.829 0.100 0.452 0.667 0.333 CB 0.957 T: 7 3.653 2.024 0.315 0.207 0.667 0.667 CB 1.190 U: 14 17.718 2.048 1.151 0.720 0.769 0.462 CB 1.189 12 residues pruned to eliminate duplicates V: 7 4.843 1.881 0.000 0.688 1.000 0.667 CB 0.884 W: 9 2.153 1.543 0.481 0.266 0.625 0.375 CB 0.696 X: 6 3.146 1.447 0.517 0.282 0.800 0.600 CB 1.024 Y: 6 5.158 1.682 0.442 0.519 0.800 0.400 CB 1.166 Z: 15 12.996 1.720 0.512 0.779 0.857 0.571 CB 1.219 14 residues pruned to eliminate duplicates Z: 7 2.594 1.704 0.136 0.462 0.667 0.667 CB 0.853 Z: 16 4.326 1.711 0.321 0.283 0.600 0.333 CB 1.051 Z: 6 3.577 1.234 0.181 0.582 1.000 0.400 CB 1.015 Z: 6 6.437 1.767 0.507 0.744 0.800 0.400 CB 1.087 6 1.408 1.259 0.305 0.281 0.800 0.600 O 0.613 ? 6 1.922 1.326 0.030 0.418 0.600 0.400 O 1.143 ? 6 1.274 1.268 -0.002 0.100 0.800 0.200 N 0.938 ? Z: 10 2.547 1.808 -0.056 0.346 0.556 0.333 CB 1.058 10 residues pruned to eliminate duplicates Z: 7 2.632 1.262 0.334 0.346 0.833 0.500 N 0.905 Z: 10 4.120 1.809 0.590 0.227 0.667 0.111 CB 0.985 Using tripeptides from previous cycle as seeds Z: 6 5.965 1.664 0.527 0.334 1.000 0.200 O 1.259 Z: 7 9.711 1.992 0.319 0.794 1.000 0.500 CB 1.166 7 residues pruned to eliminate duplicates Z: 8 7.740 1.971 0.296 0.726 1.000 0.857 CB 0.934 7 residues pruned to eliminate duplicates Z: 7 11.152 2.014 0.349 0.817 1.000 0.833 CB 1.272 7 residues pruned to eliminate duplicates Z: 8 9.812 1.961 0.197 0.788 1.000 0.714 CB 1.227 8 residues pruned to eliminate duplicates Z: 13 10.130 1.838 0.384 0.571 0.833 0.417 CB 1.288 8 residues pruned to eliminate duplicates Z: 10 12.581 1.807 0.338 0.796 1.000 0.667 CB 1.338 10 residues pruned to eliminate duplicates Z: 7 5.341 1.932 0.447 0.533 0.667 0.500 CB 1.133 7 residues pruned to eliminate duplicates Z: 12 10.072 1.802 0.481 0.482 0.909 0.455 N 1.274 12 residues pruned to eliminate duplicates Z: 6 3.863 1.361 0.711 0.419 1.000 0.400 N 0.807 6 residues pruned to eliminate duplicates 6 1.133 1.384 0.401 0.349 0.600 0.600 O 0.513 ? Z: 11 11.101 2.290 0.776 0.222 0.700 0.500 CB 1.709 10 residues pruned to eliminate duplicates Z: 14 25.564 2.138 0.732 0.683 0.923 0.538 CB 1.753 13 residues pruned to eliminate duplicates Z: 14 20.335 2.179 0.737 0.668 0.846 0.692 CB 1.507 14 residues pruned to eliminate duplicates Z: 8 20.679 2.634 1.046 0.514 0.714 0.429 CB 2.003 8 residues pruned to eliminate duplicates Z: 10 25.488 2.516 0.706 0.550 1.000 0.556 CB 1.884 10 residues pruned to eliminate duplicates Z: 10 21.835 2.343 0.966 0.532 0.889 0.111 CB 1.722 10 residues pruned to eliminate duplicates Z: 11 14.605 2.148 1.262 0.575 0.700 0.500 N 1.263 11 residues pruned to eliminate duplicates Z: 11 16.345 2.518 0.560 0.618 0.700 0.200 CB 1.681 13 residues pruned to eliminate duplicates Z: 12 26.493 2.265 0.884 0.683 0.909 0.636 CB 1.740 12 residues pruned to eliminate duplicates Z: 6 5.101 1.824 0.111 0.427 1.000 0.800 CB 1.215 6 residues pruned to eliminate duplicates 7 1.797 1.194 1.097 0.311 0.500 0.167 O 0.723 ? Z: 11 4.927 2.066 0.743 0.228 0.500 0.300 CB 1.188 51 residues left after pruning, divided into chains as follows: A: 9 B: 13 C: 12 D: 17 CC for partial structure against native data = 9.80 % ------------------------------------------------------------------------------ Global autotracing cycle 29 = 0.300, Contrast = 0.722, Connect. = 0.667 for dens.mod. cycle 1 = 0.300, Contrast = 0.842, Connect. = 0.712 for dens.mod. cycle 2 = 0.300, Contrast = 0.857, Connect. = 0.734 for dens.mod. cycle 3 = 0.300, Contrast = 0.837, Connect. = 0.735 for dens.mod. cycle 4 = 0.300, Contrast = 0.818, Connect. = 0.738 for dens.mod. cycle 5 = 0.300, Contrast = 0.805, Connect. = 0.738 for dens.mod. cycle 6 = 0.300, Contrast = 0.793, Connect. = 0.740 for dens.mod. cycle 7 = 0.300, Contrast = 0.784, Connect. = 0.741 for dens.mod. cycle 8 = 0.300, Contrast = 0.775, Connect. = 0.743 for dens.mod. cycle 9 = 0.300, Contrast = 0.769, Connect. = 0.743 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 868 peaks > 0.5 sigma used to seed fragment search Space for about 562 unique residues taking solvent into account 177 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 20.178 2.627 0.738 0.603 0.857 0.857 CB 1.766 B: 7 6.001 1.869 0.388 0.510 0.833 0.500 CB 1.123 C: 8 14.563 2.498 0.878 0.537 0.714 0.571 O 1.585 8 residues pruned to eliminate duplicates D: 7 19.165 2.411 0.600 0.753 1.000 0.500 CB 1.619 E: 8 7.649 2.213 0.088 0.660 0.857 0.429 CB 1.208 F: 9 10.484 1.980 0.159 0.731 1.000 0.750 CB 1.313 G: 6 7.022 1.573 1.256 0.783 0.600 0.600 O 1.149 6 residues pruned to eliminate duplicates H: 6 9.810 2.163 0.592 0.585 1.000 0.800 N 1.174 6 residues pruned to eliminate duplicates I: 6 5.924 2.063 0.459 0.462 0.600 0.200 CB 1.526 J: 7 7.613 2.268 0.917 0.320 0.667 0.500 CB 1.308 K: 9 4.292 1.880 0.303 0.323 0.750 0.375 N 1.004 L: 7 9.382 2.060 -0.039 0.778 1.000 0.833 CB 1.513 M: 6 3.015 1.758 0.138 0.517 0.600 0.400 N 1.105 N: 9 15.749 2.362 0.228 0.797 1.000 0.625 CB 1.481 15 residues pruned to eliminate duplicates O: 7 14.851 2.160 0.326 0.774 1.000 0.667 CB 1.662 7 residues pruned to eliminate duplicates P: 12 12.669 1.870 0.709 0.566 0.818 0.455 O 1.370 Q: 10 12.836 2.212 0.230 0.771 0.889 0.667 CB 1.391 10 residues pruned to eliminate duplicates R: 9 9.118 2.127 0.341 0.593 0.875 0.625 CB 1.181 9 residues pruned to eliminate duplicates S: 8 6.388 1.856 0.614 0.305 0.857 0.429 CA 1.167 T: 9 6.139 2.056 0.015 0.650 0.875 0.500 CB 1.033 9 residues pruned to eliminate duplicates 6 -0.505 1.601 1.239 0.416 0.600 0.400 CB-0.115 ? U: 8 4.455 1.767 0.192 0.447 0.714 0.571 CB 1.182 V: 13 19.630 2.023 0.783 0.627 0.917 0.417 N 1.521 8 residues pruned to eliminate duplicates W: 6 10.337 2.022 0.926 0.586 0.800 0.600 N 1.366 X: 13 6.349 1.979 0.140 0.214 0.750 0.417 CB 1.517 9 residues pruned to eliminate duplicates Y: 7 2.664 1.712 0.501 0.250 0.667 0.500 CB 0.847 Z: 9 4.285 2.106 0.230 0.428 0.625 0.500 CB 1.009 Z: 8 3.772 1.762 0.359 0.209 0.571 0.429 N 1.469 Z: 7 4.033 1.597 0.216 0.493 1.000 0.500 CB 0.854 Z: 10 5.593 1.885 -0.043 0.439 0.778 0.444 CB 1.416 10 residues pruned to eliminate duplicates Z: 6 9.212 1.753 0.621 0.471 1.000 0.600 CB 1.493 6 residues pruned to eliminate duplicates Z: 11 3.731 1.913 0.205 0.305 0.500 0.300 CB 1.272 Z: 6 2.697 1.443 0.109 0.348 0.800 0.600 N 1.111 Z: 6 3.649 1.475 0.510 0.338 0.800 0.400 CB 1.093 Z: 9 2.597 1.492 0.102 0.468 0.750 0.500 CB 0.769 Z: 6 5.467 2.149 0.010 0.683 1.000 0.800 CB 0.953 5 residues pruned to eliminate duplicates Z: 6 4.434 1.204 0.871 0.479 1.000 0.600 CA 0.899 Z: 7 4.386 1.188 0.732 0.679 0.833 0.500 O 0.886 Z: 6 2.050 1.283 0.642 0.184 0.600 0.400 CB 1.060 Z: 7 3.305 1.489 0.448 0.324 0.667 0.667 N 1.139 Z: 7 3.350 1.544 0.535 0.431 0.667 0.500 N 0.930 Using tripeptides from previous cycle as seeds Z: 6 11.189 2.076 0.499 0.411 1.000 0.800 CB 1.764 Z: 6 11.337 1.972 0.846 0.348 1.000 0.600 N 1.643 Z: 8 12.534 2.196 0.080 0.817 1.000 0.714 CB 1.516 8 residues pruned to eliminate duplicates Z: 6 7.996 2.193 0.070 0.824 1.000 0.800 CB 1.151 6 residues pruned to eliminate duplicates Z: 10 11.416 1.992 0.133 0.590 1.000 0.333 CB 1.547 7 residues pruned to eliminate duplicates Z: 8 12.290 2.067 0.187 0.837 1.000 0.714 CB 1.415 8 residues pruned to eliminate duplicates Z: 9 12.273 2.090 0.211 0.772 0.875 0.625 CB 1.540 9 residues pruned to eliminate duplicates Z: 9 12.187 2.041 0.212 0.816 0.875 0.625 CB 1.512 9 residues pruned to eliminate duplicates Z: 7 7.206 1.830 0.790 0.522 0.833 0.333 N 1.054 7 residues pruned to eliminate duplicates Z: 14 14.898 2.070 0.458 0.559 0.923 0.615 CB 1.401 11 residues pruned to eliminate duplicates Z: 6 3.818 1.438 0.795 0.440 0.800 0.600 N 0.879 6 residues pruned to eliminate duplicates Z: 6 3.841 1.757 0.525 0.407 0.600 0.400 O 1.178 6 residues pruned to eliminate duplicates Z: 11 10.520 2.208 0.884 0.246 0.800 0.500 CB 1.341 11 residues pruned to eliminate duplicates Z: 12 20.435 2.267 0.842 0.417 0.818 0.455 CB 1.966 17 residues pruned to eliminate duplicates Z: 7 19.994 2.554 0.908 0.497 0.833 0.333 CB 2.016 7 residues pruned to eliminate duplicates Z: 16 18.063 2.177 0.620 0.494 0.800 0.333 CB 1.662 15 residues pruned to eliminate duplicates Z: 13 23.685 2.389 0.468 0.606 0.917 0.417 CB 1.924 13 residues pruned to eliminate duplicates Z: 11 17.457 2.419 0.506 0.453 0.800 0.600 CB 1.987 11 residues pruned to eliminate duplicates Z: 21 12.808 1.808 0.672 0.406 0.750 0.400 O 1.394 21 residues pruned to eliminate duplicates Z: 9 11.961 2.342 0.841 0.608 0.625 0.250 N 1.416 9 residues pruned to eliminate duplicates Z: 13 6.319 2.068 0.876 0.251 0.500 0.250 N 1.253 Z: 12 12.851 2.223 0.912 0.623 0.636 0.364 N 1.275 25 residues pruned to eliminate duplicates Z: 6 3.721 1.906 0.168 0.437 0.600 0.400 N 1.330 Z: 6 5.455 2.215 -0.108 0.404 0.800 0.200 N 1.706 6 residues pruned to eliminate duplicates Z: 13 7.054 2.057 -0.087 0.392 0.750 0.333 CB 1.620 14 residues pruned to eliminate duplicates 68 residues left after pruning, divided into chains as follows: A: 9 B: 6 C: 6 D: 6 E: 14 F: 15 G: 12 CC for partial structure against native data = 9.79 % ------------------------------------------------------------------------------ Global autotracing cycle 30 = 0.300, Contrast = 0.703, Connect. = 0.670 for dens.mod. cycle 1 = 0.300, Contrast = 0.841, Connect. = 0.704 for dens.mod. cycle 2 = 0.300, Contrast = 0.853, Connect. = 0.726 for dens.mod. cycle 3 = 0.300, Contrast = 0.830, Connect. = 0.730 for dens.mod. cycle 4 = 0.300, Contrast = 0.813, Connect. = 0.733 for dens.mod. cycle 5 = 0.300, Contrast = 0.802, Connect. = 0.735 for dens.mod. cycle 6 = 0.300, Contrast = 0.794, Connect. = 0.736 for dens.mod. cycle 7 = 0.300, Contrast = 0.785, Connect. = 0.739 for dens.mod. cycle 8 = 0.300, Contrast = 0.779, Connect. = 0.740 for dens.mod. cycle 9 = 0.300, Contrast = 0.772, Connect. = 0.741 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 875 peaks > 0.5 sigma used to seed fragment search Space for about 562 unique residues taking solvent into account 176 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 12.551 2.050 0.224 0.672 0.909 0.636 CB 1.415 B: 10 16.046 1.763 0.964 0.803 0.889 0.778 N 1.334 C: 14 8.994 1.718 0.723 0.208 0.846 0.538 CB 1.406 D: 6 2.629 1.778 0.186 0.651 0.800 0.400 CB 0.606 E: 9 13.183 2.064 0.260 0.844 1.000 1.000 CB 1.334 F: 9 12.482 2.120 0.130 0.691 1.000 0.625 CB 1.547 9 residues pruned to eliminate duplicates G: 8 5.790 2.039 0.227 0.397 0.714 0.429 CB 1.364 H: 13 11.826 2.233 0.488 0.387 0.833 0.667 N 1.390 15 residues pruned to eliminate duplicates I: 6 2.976 1.887 0.768 0.432 0.600 0.600 CB 0.713 8 1.996 1.503 0.256 0.411 0.714 0.429 N 0.614 ? J: 14 13.006 1.941 0.410 0.654 0.846 0.692 CB 1.350 K: 6 6.635 2.093 0.264 0.655 0.800 0.800 CB 1.214 6 residues pruned to eliminate duplicates L: 6 2.155 1.268 0.383 0.309 1.000 0.600 CB 0.680 M: 6 14.106 1.506 1.302 0.865 1.000 0.800 N 1.334 N: 10 3.957 1.866 0.066 0.260 0.778 0.444 CB 1.122 O: 6 3.555 1.620 0.353 0.584 0.800 0.400 O 0.836 P: 9 6.644 1.960 0.276 0.607 0.875 0.750 CB 0.969 9 residues pruned to eliminate duplicates 7 1.550 1.602 0.496 0.199 0.667 0.333 CB 0.567 ? Q: 6 3.053 1.734 0.049 0.460 0.800 0.600 CB 0.978 R: 6 2.314 1.410 0.024 0.817 0.600 0.400 CB 0.907 S: 9 5.259 2.089 0.614 0.282 0.750 0.250 CB 0.940 T: 6 3.939 1.757 0.071 0.561 0.800 0.600 CB 1.102 U: 6 5.050 1.688 0.262 0.568 0.800 0.400 CB 1.241 V: 9 10.907 2.023 0.277 0.664 0.875 0.625 CB 1.465 9 residues pruned to eliminate duplicates W: 10 5.960 1.860 1.195 0.156 0.556 0.333 O 1.335 X: 10 5.405 1.883 0.075 0.446 0.778 0.556 CB 1.209 Y: 6 4.801 1.877 0.486 0.288 0.800 0.600 N 1.221 Z: 9 3.797 1.782 0.311 0.337 0.750 0.375 CB 0.915 Z: 9 6.333 1.830 0.435 0.473 0.875 0.625 CB 1.002 Z: 15 6.912 2.009 0.666 0.258 0.714 0.500 CB 1.020 13 residues pruned to eliminate duplicates Z: 9 3.644 1.701 0.057 0.225 0.875 0.500 N 1.130 6 1.656 1.547 0.479 0.366 0.800 0.600 CB 0.467 ? Using tripeptides from previous cycle as seeds Z: 8 14.472 2.161 0.261 0.817 1.000 0.857 CB 1.524 8 residues pruned to eliminate duplicates Z: 6 4.641 1.653 0.220 0.383 1.000 0.800 O 1.166 6 residues pruned to eliminate duplicates Z: 9 10.037 2.057 0.049 0.682 1.000 0.500 CB 1.392 9 residues pruned to eliminate duplicates Z: 9 7.634 2.227 -0.012 0.660 0.750 0.500 CB 1.410 9 residues pruned to eliminate duplicates Z: 9 14.296 2.168 0.226 0.861 1.000 0.875 CB 1.397 9 residues pruned to eliminate duplicates Z: 7 8.542 1.776 0.020 0.864 1.000 0.833 CB 1.412 9 residues pruned to eliminate duplicates Z: 7 9.454 1.924 0.162 0.818 1.000 0.667 CB 1.310 7 residues pruned to eliminate duplicates Z: 7 8.988 1.906 0.080 0.828 1.000 0.833 CB 1.343 7 residues pruned to eliminate duplicates Z: 11 10.480 1.779 0.605 0.642 0.900 0.700 N 1.129 7 residues pruned to eliminate duplicates Z: 7 5.645 1.818 0.014 0.712 1.000 0.500 CB 1.032 7 residues pruned to eliminate duplicates Z: 11 8.685 1.784 0.552 0.459 0.900 0.300 N 1.150 10 residues pruned to eliminate duplicates Z: 10 11.400 1.780 0.445 0.576 1.000 0.778 CB 1.373 10 residues pruned to eliminate duplicates Z: 8 3.574 1.843 0.418 0.382 0.571 0.429 CB 1.025 8 residues pruned to eliminate duplicates Z: 10 5.782 2.213 0.376 0.205 0.667 0.333 CB 1.347 10 residues pruned to eliminate duplicates Z: 16 14.481 2.115 0.748 0.304 0.800 0.467 N 1.573 32 residues pruned to eliminate duplicates Z: 16 19.426 1.995 0.793 0.621 0.800 0.333 CB 1.563 31 residues pruned to eliminate duplicates Z: 10 23.862 2.380 0.552 0.591 1.000 0.444 CB 1.974 10 residues pruned to eliminate duplicates Z: 15 18.283 2.314 0.577 0.437 0.857 0.500 CB 1.668 15 residues pruned to eliminate duplicates Z: 14 12.449 2.153 0.688 0.406 0.769 0.538 CB 1.363 14 residues pruned to eliminate duplicates Z: 12 15.705 2.139 0.852 0.352 0.818 0.364 CB 1.716 12 residues pruned to eliminate duplicates Z: 9 14.138 2.155 0.980 0.522 0.750 0.625 CB 1.529 9 residues pruned to eliminate duplicates Z: 13 11.583 1.982 0.799 0.534 0.667 0.250 CB 1.360 12 residues pruned to eliminate duplicates Z: 13 19.522 2.027 0.769 0.734 0.917 0.583 CB 1.389 13 residues pruned to eliminate duplicates Z: 10 6.806 1.963 0.452 0.449 0.778 0.444 N 1.078 10 residues pruned to eliminate duplicates Z: 12 8.846 2.093 0.626 0.569 0.636 0.182 CB 1.152 12 residues pruned to eliminate duplicates Z: 14 6.089 1.987 0.424 0.284 0.615 0.308 CB 1.237 14 residues pruned to eliminate duplicates Z: 6 3.356 1.740 0.444 0.237 1.000 0.200 N 0.811 Z: 6 4.410 2.090 -0.340 0.382 1.000 0.800 CB 1.622 6 residues pruned to eliminate duplicates Z: 10 6.751 2.025 0.064 0.326 0.889 0.667 CB 1.423 14 residues pruned to eliminate duplicates Z: 6 3.346 1.471 0.384 0.394 0.800 0.800 CB 1.028 6 residues pruned to eliminate duplicates 56 residues left after pruning, divided into chains as follows: A: 6 B: 9 C: 12 D: 17 E: 12 CC for partial structure against native data = 8.84 % ------------------------------------------------------------------------------ Global autotracing cycle 31 Phases from autotracing cycle 3 used as input for final density modification = 0.300, Contrast = 0.717, Connect. = 0.665 for dens.mod. cycle 1 = 0.300, Contrast = 0.856, Connect. = 0.702 for dens.mod. cycle 2 = 0.300, Contrast = 0.866, Connect. = 0.724 for dens.mod. cycle 3 = 0.300, Contrast = 0.842, Connect. = 0.730 for dens.mod. cycle 4 = 0.300, Contrast = 0.828, Connect. = 0.733 for dens.mod. cycle 5 = 0.300, Contrast = 0.816, Connect. = 0.736 for dens.mod. cycle 6 = 0.300, Contrast = 0.805, Connect. = 0.738 for dens.mod. cycle 7 = 0.300, Contrast = 0.796, Connect. = 0.739 for dens.mod. cycle 8 = 0.300, Contrast = 0.789, Connect. = 0.740 for dens.mod. cycle 9 = 0.300, Contrast = 0.782, Connect. = 0.741 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 6.10 - 4.79 - 4.17 - 3.78 - 3.50 - 3.29 - 3.12 - 2.98 - 2.86 - 2.76 0.591 0.543 0.622 0.623 0.552 0.549 0.459 0.336 0.298 0.285 0.737 0.641 0.725 0.725 0.647 0.629 0.531 0.378 0.327 0.320 N 1401 1406 1404 1390 1405 1384 1405 1392 1427 1368 Estimated mean FOM = 0.486 Pseudo-free CC = 52.80 % Best trace (cycle 3 with CC 20.26%) was saved as ./2hag-2.8-parrot-noncs/2hag-2.8-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.2 - Setup, data input and phasing 8.5 - FFTs and peak-searches 23.5 - Sphere of influence 1.0 - Rest of density modification 0.0 - Alpha-helix search 1364.1 - Tripeptide search 3826.0 - Chain tracing 0.0 - NCS analysis 21.6 - B-value refinement for trace 0.5 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 23:12:08 Total time: 5245.36 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 87.87 Used memory is bytes: 14986256