null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 22:49:53 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: ./2hoe-2.5-parrot-noncs/2hoe-2.5-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2hoe-2.5-parrot-noncs/2hoe-2.5-parrot-noncs.ins Phases from ./2hoe-2.5-parrot-noncs/2hoe-2.5-parrot-noncs.phi Native data from ./2hoe-2.5-parrot-noncs/2hoe-2.5-parrot-noncs.hkl Listing output to ./2hoe-2.5-parrot-noncs/2hoe-2.5-parrot-noncs.lst Phases output to ./2hoe-2.5-parrot-noncs/2hoe-2.5-parrot-noncs.phs Poly-Ala trace output to ./2hoe-2.5-parrot-noncs/2hoe-2.5-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 31 1 2 Allowed origin shift code: 13 14154 Reflections read from file ./2hoe-2.5-parrot-noncs/2hoe-2.5-parrot-noncs.phi 14154 Reflections read from file ./2hoe-2.5-parrot-noncs/2hoe-2.5-parrot-noncs.hkl 14154 Unique data, highest resolution = 2.464 Angstroms Anisotropic scaling: intensities multiplied by 0.000016h^2 +0.000016k^2 +0.000008l^2 +0.000000kl +0.000000hl +0.000016hk 280 Reflections with d > 2.664 and 0 in range 2.664 > d > 2.464 added Density sharpening factor set to 0.05 Fourier grid = 128 x 128 x 36 0.000 <= z <= 0.167 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.626 ** -f missing ?? ** = 0.282, Contrast = 0.195, Connect. = 0.650 for dens.mod. cycle 1 = 0.286, Contrast = 0.362, Connect. = 0.655 for dens.mod. cycle 2 = 0.296, Contrast = 0.537, Connect. = 0.732 for dens.mod. cycle 3 = 0.300, Contrast = 0.621, Connect. = 0.754 for dens.mod. cycle 4 = 0.300, Contrast = 0.662, Connect. = 0.766 for dens.mod. cycle 5 = 0.300, Contrast = 0.685, Connect. = 0.773 for dens.mod. cycle 6 = 0.300, Contrast = 0.695, Connect. = 0.778 for dens.mod. cycle 7 = 0.300, Contrast = 0.698, Connect. = 0.781 for dens.mod. cycle 8 = 0.300, Contrast = 0.697, Connect. = 0.783 for dens.mod. cycle 9 = 0.300, Contrast = 0.695, Connect. = 0.785 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 930 peaks > 0.5 sigma used to seed fragment search Space for about 431 unique residues taking solvent into account 280 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 6.285 1.684 0.211 0.341 1.000 0.500 CB 1.058 B: 18 20.590 1.652 0.920 0.882 0.941 0.824 CB 1.211 C: 14 8.858 1.748 0.799 0.400 0.769 0.538 CB 1.129 9 residues pruned to eliminate duplicates D: 18 16.440 1.628 0.762 0.877 0.941 0.706 CB 1.073 18 residues pruned to eliminate duplicates E: 16 13.599 1.644 0.785 0.872 1.000 0.667 CB 0.872 F: 28 11.685 1.687 0.604 0.378 0.852 0.444 CB 1.112 18 residues pruned to eliminate duplicates G: 9 8.781 1.594 0.630 0.507 0.875 0.750 CB 1.356 H: 15 4.765 1.545 0.431 0.263 0.786 0.357 CB 0.960 I: 6 3.676 1.453 0.659 0.389 1.000 1.000 CB 0.767 J: 6 3.407 1.552 0.509 0.285 0.600 0.400 O 1.382 K: 10 7.206 1.483 1.060 0.392 0.889 0.778 O 0.991 L: 6 7.282 1.393 0.779 0.626 1.000 0.400 C 1.167 M: 15 15.209 1.632 0.850 0.895 1.000 0.786 CB 0.965 N: 12 7.629 1.682 0.456 0.524 0.818 0.455 CB 1.121 O: 10 8.621 1.713 0.644 0.393 0.778 0.333 CB 1.468 P: 18 13.361 1.634 0.789 0.702 0.824 0.412 CB 1.120 18 residues pruned to eliminate duplicates Q: 9 8.371 1.637 0.787 0.858 0.875 0.750 CB 0.851 R: 14 17.985 1.704 0.903 0.835 1.000 0.538 CB 1.152 15 residues pruned to eliminate duplicates S: 12 5.024 1.658 0.478 0.313 0.818 0.636 CB 0.929 7 residues pruned to eliminate duplicates T: 8 3.755 1.597 0.553 0.278 0.571 0.286 N 1.287 U: 7 3.118 1.570 0.138 0.305 0.833 0.667 N 1.063 V: 12 14.657 1.655 0.866 0.867 1.000 0.727 CB 1.047 12 residues pruned to eliminate duplicates W: 9 5.456 1.532 0.838 0.835 0.875 0.750 CB 0.586 X: 18 18.478 1.630 0.558 0.892 1.000 0.941 O 1.268 18 residues pruned to eliminate duplicates Y: 16 5.192 1.626 0.656 0.335 0.600 0.400 CB 0.993 12 residues pruned to eliminate duplicates Z: 6 2.382 1.325 0.070 0.653 1.000 0.600 CB 0.652 4 residues pruned to eliminate duplicates Z: 6 2.478 1.232 0.123 0.711 0.800 0.800 CB 0.827 Z: 13 14.713 1.607 1.128 0.848 1.000 0.833 CB 0.921 13 residues pruned to eliminate duplicates Z: 6 4.531 1.392 0.989 0.468 0.800 0.600 O 0.945 Z: 16 14.902 1.576 0.711 0.894 1.000 0.867 CB 1.024 15 residues pruned to eliminate duplicates Z: 20 8.790 1.569 0.655 0.561 0.789 0.579 CB 0.927 19 residues pruned to eliminate duplicates Z: 10 8.242 1.737 0.467 0.520 0.889 0.444 CB 1.189 11 residues pruned to eliminate duplicates Z: 9 4.231 1.448 0.298 0.865 0.875 0.875 CB 0.666 Z: 8 2.192 1.475 0.358 0.210 0.714 0.429 CB 0.815 Z: 6 2.626 1.436 -0.109 0.620 0.800 0.600 N 1.024 Z: 7 4.215 1.619 -0.026 0.556 0.833 0.500 CB 1.241 Z: 6 5.655 1.398 0.637 0.669 0.800 0.800 N 1.182 Z: 19 9.371 1.580 0.718 0.426 0.833 0.611 CB 1.054 22 residues pruned to eliminate duplicates Z: 19 17.979 1.644 0.709 0.877 1.000 0.889 CB 1.095 19 residues pruned to eliminate duplicates Z: 13 15.850 1.625 0.879 0.867 1.000 0.917 O 1.096 14 residues pruned to eliminate duplicates Z: 15 13.099 1.716 0.538 0.901 1.000 0.929 CB 0.947 14 residues pruned to eliminate duplicates Z: 11 2.465 1.435 0.539 0.215 0.500 0.400 CA 0.988 Z: 10 9.576 1.575 0.414 0.573 1.000 0.556 O 1.335 Z: 16 20.306 1.670 0.784 0.878 0.933 0.867 O 1.367 16 residues pruned to eliminate duplicates Z: 13 13.925 1.617 1.027 0.884 0.917 0.667 CB 0.967 11 residues pruned to eliminate duplicates Z: 11 6.175 1.581 0.440 0.607 1.000 0.800 CB 0.775 11 residues pruned to eliminate duplicates Z: 6 3.971 1.344 0.069 0.771 1.000 0.600 CB 0.973 Z: 9 4.342 1.349 0.392 0.507 0.750 0.625 C 1.083 Z: 16 16.263 1.674 0.491 0.786 0.933 0.733 O 1.402 16 residues pruned to eliminate duplicates Z: 8 10.228 1.661 0.578 0.748 1.000 0.714 CB 1.182 8 residues pruned to eliminate duplicates Z: 6 8.415 1.747 0.368 0.802 1.000 0.600 CA 1.210 6 residues pruned to eliminate duplicates Z: 9 10.770 1.652 0.709 0.697 0.875 0.750 CB 1.288 9 residues pruned to eliminate duplicates Z: 13 10.089 1.641 0.471 0.880 1.000 0.917 CB 0.874 14 residues pruned to eliminate duplicates Z: 17 14.153 1.621 0.489 0.793 0.938 0.562 CB 1.210 17 residues pruned to eliminate duplicates Z: 11 6.820 1.553 0.404 0.468 0.800 0.300 O 1.278 11 residues pruned to eliminate duplicates Z: 8 4.781 1.607 0.453 0.431 0.714 0.429 CB 1.164 8 residues pruned to eliminate duplicates Z: 8 4.766 1.574 0.269 0.518 0.857 0.857 CB 1.034 8 residues pruned to eliminate duplicates Z: 14 9.266 1.616 0.671 0.569 0.923 0.538 CB 0.964 12 residues pruned to eliminate duplicates Z: 22 15.997 1.624 0.778 0.782 0.857 0.429 CB 1.101 22 residues pruned to eliminate duplicates Z: 6 3.665 1.569 0.000 0.574 0.800 0.600 CB 1.216 Z: 12 4.862 1.366 0.412 0.524 0.818 0.727 CB 0.908 Z: 6 4.482 1.453 0.037 0.735 1.000 0.800 CB 1.078 Z: 6 4.334 1.612 0.378 0.678 0.800 0.400 CB 0.925 Z: 9 6.621 1.559 0.521 0.810 0.875 0.500 CB 0.861 18 residues pruned to eliminate duplicates Z: 6 2.243 1.345 0.302 0.333 0.800 0.800 C 0.859 Z: 17 12.138 1.546 0.656 0.842 0.875 0.625 CB 1.010 17 residues pruned to eliminate duplicates Z: 10 2.715 1.488 0.273 0.164 0.667 0.333 N 1.081 Z: 6 4.762 1.280 0.912 0.728 0.800 0.600 CA 0.886 Z: 8 5.997 1.373 0.457 0.792 0.857 0.714 CB 1.023 5 residues pruned to eliminate duplicates Z: 6 2.041 1.462 0.917 0.385 0.600 0.400 CB 0.613 Z: 6 7.752 1.468 0.809 0.823 1.000 0.800 CB 0.987 Z: 13 12.743 1.709 0.664 0.843 0.833 0.583 CB 1.156 13 residues pruned to eliminate duplicates Z: 6 2.084 1.298 0.014 0.346 1.000 0.600 CB 0.837 Z: 14 9.808 1.735 0.528 0.451 0.923 0.308 CB 1.170 17 residues pruned to eliminate duplicates Z: 11 3.789 1.399 0.219 0.326 0.800 0.500 CB 1.064 Z: 7 5.147 1.553 0.058 0.634 1.000 0.833 CB 1.127 Z: 9 4.947 1.260 0.928 0.730 0.875 0.750 CB 0.668 6 residues pruned to eliminate duplicates Z: 7 3.356 1.156 0.467 0.424 1.000 0.500 O 0.874 Z: 7 6.473 1.596 0.862 0.754 0.833 0.667 CB 0.851 7 residues pruned to eliminate duplicates Z: 6 4.738 1.420 0.889 0.397 0.800 0.200 N 1.100 Z: 8 2.302 1.384 0.386 0.302 0.714 0.429 CB 0.792 Z: 9 6.244 1.625 0.112 0.863 1.000 0.875 CB 0.897 9 residues pruned to eliminate duplicates Z: 8 4.781 1.559 0.200 0.560 0.714 0.429 CB 1.275 8 residues pruned to eliminate duplicates Z: 13 5.776 1.386 0.924 0.445 0.833 0.417 CB 0.794 10 residues pruned to eliminate duplicates Z: 10 6.937 1.570 0.432 0.591 0.778 0.222 O 1.212 10 residues pruned to eliminate duplicates Z: 6 3.835 1.463 0.356 0.437 0.800 0.400 CB 1.153 Z: 13 9.581 1.663 0.555 0.531 1.000 0.500 CB 1.037 13 residues pruned to eliminate duplicates Z: 7 6.056 1.668 0.492 0.522 0.667 0.500 CB 1.458 7 residues pruned to eliminate duplicates Z: 6 2.684 1.532 0.316 0.523 0.600 0.600 O 0.970 6 residues pruned to eliminate duplicates Z: 13 12.867 1.660 0.543 0.859 0.917 0.667 CB 1.164 13 residues pruned to eliminate duplicates Z: 8 5.855 1.657 0.455 0.335 0.857 0.714 CB 1.282 Z: 6 3.062 1.479 0.354 0.321 0.600 0.400 CA 1.389 Z: 8 4.367 1.573 0.271 0.163 1.000 0.571 N 1.244 8 residues pruned to eliminate duplicates Z: 12 4.492 1.602 0.297 0.398 0.727 0.364 CB 0.998 19 residues pruned to eliminate duplicates Z: 15 14.185 1.570 0.755 0.836 0.857 0.643 O 1.201 15 residues pruned to eliminate duplicates Z: 13 3.296 1.487 0.515 0.520 0.833 0.750 CB 0.497 Z: 19 7.456 1.515 0.776 0.430 0.778 0.556 CB 0.903 18 residues pruned to eliminate duplicates Z: 8 3.334 1.254 0.490 0.478 0.714 0.286 O 0.965 Z: 6 2.153 1.164 0.009 0.686 0.800 0.800 CB 0.864 Z: 11 4.810 1.685 0.206 0.404 0.800 0.600 CB 1.035 11 residues pruned to eliminate duplicates Z: 12 2.747 1.452 -0.118 0.335 0.818 0.545 CB 0.947 Z: 7 3.789 1.603 0.410 0.434 0.833 0.500 CB 0.880 Z: 15 6.851 1.618 0.209 0.433 0.929 0.643 CB 1.080 15 residues pruned to eliminate duplicates Z: 8 4.011 1.433 0.645 0.819 0.857 0.571 CB 0.569 Z: 12 3.445 1.342 0.485 0.244 0.727 0.636 CB 0.963 7 1.703 1.296 0.183 0.290 0.667 0.333 CB 0.861 ? Z: 15 12.531 1.523 0.556 0.824 1.000 0.714 CB 1.067 15 residues pruned to eliminate duplicates Z: 6 2.262 1.198 0.668 0.524 0.600 0.600 CB 0.824 Z: 6 4.415 1.459 0.328 0.789 0.800 0.800 CB 0.988 6 residues pruned to eliminate duplicates Z: 8 2.286 1.377 0.123 0.305 0.714 0.429 N 0.972 7 residues pruned to eliminate duplicates Z: 11 6.435 1.645 0.433 0.466 0.800 0.600 CB 1.117 11 residues pruned to eliminate duplicates Z: 12 4.028 1.367 0.479 0.206 0.818 0.455 CB 1.039 Z: 7 2.904 1.369 0.652 0.425 0.667 0.500 CB 0.850 6 1.806 1.496 -0.239 0.306 0.800 0.200 CB 1.100 ? 199 residues left after pruning, divided into chains as follows: A: 19 B: 17 C: 10 D: 9 E: 9 F: 9 G: 28 H: 6 I: 19 J: 18 K: 10 L: 7 M: 24 N: 14 CC for partial structure against native data = 26.32 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.454, Connect. = 0.732 for dens.mod. cycle 1 = 0.300, Contrast = 0.537, Connect. = 0.751 for dens.mod. cycle 2 = 0.300, Contrast = 0.633, Connect. = 0.778 for dens.mod. cycle 3 = 0.300, Contrast = 0.648, Connect. = 0.780 for dens.mod. cycle 4 = 0.300, Contrast = 0.662, Connect. = 0.783 for dens.mod. cycle 5 = 0.300, Contrast = 0.667, Connect. = 0.785 for dens.mod. cycle 6 = 0.300, Contrast = 0.673, Connect. = 0.787 for dens.mod. cycle 7 = 0.300, Contrast = 0.674, Connect. = 0.789 for dens.mod. cycle 8 = 0.300, Contrast = 0.676, Connect. = 0.790 for dens.mod. cycle 9 = 0.300, Contrast = 0.675, Connect. = 0.791 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 962 peaks > 0.5 sigma used to seed fragment search Space for about 431 unique residues taking solvent into account 276 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 13.434 1.857 0.810 0.643 0.875 0.750 N 1.413 B: 17 21.203 1.925 0.454 0.924 0.938 0.875 CB 1.418 C: 16 23.043 1.889 0.679 0.863 0.933 0.867 CB 1.475 17 residues pruned to eliminate duplicates D: 19 16.830 1.796 0.456 0.784 0.889 0.722 CB 1.329 15 residues pruned to eliminate duplicates E: 15 5.034 1.673 0.301 0.365 0.643 0.429 CB 1.112 F: 7 9.292 1.847 0.794 0.791 1.000 0.667 CB 0.887 G: 16 17.256 1.778 0.556 0.799 1.000 0.667 CB 1.240 H: 19 19.594 1.813 0.600 0.864 1.000 0.667 CB 1.167 I: 15 15.762 1.839 0.455 0.813 0.929 0.643 CB 1.291 15 residues pruned to eliminate duplicates J: 17 14.617 1.757 0.703 0.787 0.875 0.312 CB 1.084 16 residues pruned to eliminate duplicates K: 15 16.267 1.875 0.370 0.888 0.929 0.857 CB 1.313 15 residues pruned to eliminate duplicates L: 14 15.846 1.835 0.638 0.903 1.000 0.692 CB 1.042 14 residues pruned to eliminate duplicates M: 15 15.689 1.849 0.526 0.831 0.929 0.643 CB 1.203 15 residues pruned to eliminate duplicates N: 9 4.786 1.766 0.251 0.384 0.750 0.375 CB 1.155 O: 12 20.196 1.872 1.058 0.633 1.000 0.545 CB 1.396 7 residues pruned to eliminate duplicates P: 21 16.166 1.900 0.313 0.650 0.900 0.650 CB 1.400 14 residues pruned to eliminate duplicates Q: 17 15.521 1.685 0.646 0.840 0.875 0.688 CB 1.193 17 residues pruned to eliminate duplicates R: 8 4.540 1.750 0.963 0.379 0.714 0.571 CB 0.796 S: 8 7.868 1.938 0.135 0.668 0.857 0.571 CB 1.350 T: 20 23.902 1.781 0.836 0.854 0.947 0.737 CB 1.307 20 residues pruned to eliminate duplicates U: 15 13.101 1.760 0.607 0.852 1.000 0.571 CB 0.916 15 residues pruned to eliminate duplicates V: 21 20.874 1.813 0.683 0.878 0.850 0.800 CB 1.305 21 residues pruned to eliminate duplicates W: 13 10.651 1.804 0.371 0.462 0.917 0.667 CB 1.410 X: 15 8.074 1.682 0.089 0.389 1.000 0.571 N 1.325 12 residues pruned to eliminate duplicates Y: 13 9.977 1.876 0.402 0.460 0.917 0.500 CB 1.245 Z: 16 13.113 1.694 0.355 0.901 0.933 0.867 CB 1.127 16 residues pruned to eliminate duplicates Z: 8 7.048 1.402 0.467 0.820 1.000 0.714 CB 0.981 Z: 8 4.379 1.844 0.428 0.900 1.000 1.000 CB 0.449 Z: 15 19.166 1.886 0.619 0.897 0.929 0.714 CB 1.293 15 residues pruned to eliminate duplicates Z: 36 15.932 1.779 0.575 0.363 0.857 0.457 CB 1.300 30 residues pruned to eliminate duplicates Z: 13 21.817 1.853 0.836 0.886 1.000 0.750 CB 1.335 13 residues pruned to eliminate duplicates Z: 11 12.865 1.802 0.699 0.773 0.900 0.500 CB 1.160 7 residues pruned to eliminate duplicates Z: 6 2.582 1.740 0.042 0.296 0.600 0.400 CB 1.333 Z: 7 5.103 1.651 0.405 0.504 0.667 0.500 CB 1.343 Z: 20 26.592 1.811 0.930 0.914 0.947 0.737 CB 1.303 20 residues pruned to eliminate duplicates Z: 6 3.058 1.716 0.208 0.397 0.800 0.600 N 0.919 6 residues pruned to eliminate duplicates Z: 10 6.217 1.335 0.460 0.826 1.000 0.889 CB 0.802 Z: 7 8.302 1.704 0.629 0.496 0.833 0.833 CB 1.472 7 residues pruned to eliminate duplicates Z: 8 5.982 1.713 0.317 0.450 0.857 0.429 CB 1.231 5 residues pruned to eliminate duplicates Z: 10 17.604 1.682 0.766 0.882 1.000 0.778 CB 1.429 10 residues pruned to eliminate duplicates Z: 12 11.245 1.865 0.460 0.555 0.909 0.636 CB 1.298 20 residues pruned to eliminate duplicates Z: 17 5.882 1.459 0.357 0.434 0.750 0.312 CB 1.061 Z: 7 3.831 1.550 0.556 0.377 0.833 0.500 CB 0.888 Z: 8 6.876 1.725 0.158 0.868 1.000 0.857 CB 0.951 Z: 20 19.892 1.728 0.739 0.835 0.947 0.579 CB 1.200 20 residues pruned to eliminate duplicates Z: 6 4.379 1.692 0.003 0.541 0.800 0.800 CA 1.387 6 residues pruned to eliminate duplicates Z: 22 15.254 1.856 0.433 0.618 0.905 0.619 CB 1.238 22 residues pruned to eliminate duplicates Z: 13 4.500 1.653 0.262 0.268 0.750 0.417 CB 1.082 12 residues pruned to eliminate duplicates Z: 6 3.771 1.587 0.484 0.538 1.000 0.800 CB 0.690 Z: 18 9.861 1.831 0.533 0.524 0.824 0.412 CB 1.010 24 residues pruned to eliminate duplicates Z: 6 5.406 1.630 0.552 0.643 0.800 0.600 CA 1.045 6 residues pruned to eliminate duplicates Z: 10 7.346 1.671 0.489 0.781 1.000 0.889 CB 0.768 10 residues pruned to eliminate duplicates Z: 8 8.996 1.935 0.234 0.596 1.000 0.429 CB 1.299 11 residues pruned to eliminate duplicates Z: 12 5.745 1.692 0.205 0.352 0.818 0.273 CB 1.219 10 residues pruned to eliminate duplicates Z: 7 4.848 1.356 0.468 0.576 0.833 0.667 CB 1.109 Z: 15 11.977 1.806 0.393 0.438 0.929 0.714 CB 1.460 15 residues pruned to eliminate duplicates Z: 17 10.753 1.804 0.469 0.584 0.812 0.562 CB 1.152 17 residues pruned to eliminate duplicates Z: 13 7.156 1.841 -0.052 0.413 0.917 0.500 CB 1.415 13 residues pruned to eliminate duplicates Z: 8 3.103 1.584 0.571 0.563 0.714 0.714 CB 0.621 Z: 12 14.965 1.873 0.792 0.799 0.818 0.727 CB 1.266 12 residues pruned to eliminate duplicates Z: 6 5.055 1.545 0.690 0.813 1.000 0.600 CB 0.659 6 residues pruned to eliminate duplicates Z: 6 3.034 1.420 0.430 0.291 0.800 0.600 N 1.055 Z: 9 3.392 1.678 0.712 0.062 0.750 0.375 CB 0.989 Z: 13 11.640 1.589 0.743 0.718 0.917 0.667 CB 1.086 12 residues pruned to eliminate duplicates Z: 16 15.477 1.938 0.316 0.724 0.933 0.667 CB 1.371 33 residues pruned to eliminate duplicates Z: 14 17.177 1.890 0.612 0.685 1.000 0.692 CB 1.319 14 residues pruned to eliminate duplicates Z: 11 6.298 1.526 0.277 0.602 0.900 0.400 CB 1.030 Z: 17 12.645 1.837 0.718 0.466 0.875 0.438 CB 1.184 17 residues pruned to eliminate duplicates Z: 7 9.233 1.998 0.144 0.522 1.000 0.667 CB 1.614 8 residues pruned to eliminate duplicates Z: 14 13.157 1.717 0.684 0.836 1.000 0.615 CB 0.945 14 residues pruned to eliminate duplicates Z: 18 17.612 1.776 0.675 0.815 0.824 0.588 CB 1.326 18 residues pruned to eliminate duplicates Z: 8 4.746 1.458 0.643 0.675 1.000 0.571 CB 0.637 4 residues pruned to eliminate duplicates 6 1.664 1.396 0.370 0.269 0.600 0.400 CB 0.843 ? Z: 7 4.417 1.414 0.658 0.845 1.000 0.833 CB 0.572 7 residues pruned to eliminate duplicates Z: 12 13.309 1.749 0.892 0.843 0.909 0.636 CB 0.993 12 residues pruned to eliminate duplicates Z: 6 4.487 1.317 0.464 0.557 1.000 0.600 N 0.984 Z: 6 2.924 1.290 0.648 0.371 0.800 0.400 CB 0.883 Z: 6 3.561 1.692 0.839 0.839 0.600 0.600 CB 0.637 5 residues pruned to eliminate duplicates Z: 16 11.307 1.757 0.495 0.802 0.933 0.667 CB 0.915 16 residues pruned to eliminate duplicates Z: 12 6.193 1.582 0.447 0.453 0.909 0.455 CB 0.941 Z: 9 14.892 1.789 0.664 0.870 1.000 0.750 CB 1.290 8 residues pruned to eliminate duplicates Z: 8 3.204 1.491 0.476 0.228 0.857 0.857 CB 0.882 8 residues pruned to eliminate duplicates 8 1.991 1.421 0.303 0.248 0.571 0.429 CB 0.951 ? Z: 8 6.357 1.437 0.485 0.780 0.857 0.571 CB 1.026 8 residues pruned to eliminate duplicates Z: 7 4.518 1.488 0.715 0.790 0.833 0.833 CB 0.673 6 residues pruned to eliminate duplicates Z: 14 5.938 1.663 0.238 0.313 0.769 0.538 CB 1.278 14 residues pruned to eliminate duplicates Z: 6 4.239 1.606 0.626 0.494 0.800 0.400 CB 0.913 8 1.507 1.655 0.377 0.212 0.714 0.429 CB 0.491 ? Z: 19 10.339 1.590 0.273 0.528 0.944 0.333 CB 1.240 11 residues pruned to eliminate duplicates Z: 12 7.922 1.677 0.549 0.433 0.818 0.364 CB 1.205 12 residues pruned to eliminate duplicates Z: 9 6.061 1.394 0.305 0.608 0.875 0.375 CB 1.215 9 residues pruned to eliminate duplicates Z: 10 5.033 1.449 0.259 0.555 0.778 0.667 O 1.120 8 residues pruned to eliminate duplicates Z: 10 8.625 1.800 0.219 0.555 0.889 0.778 CB 1.397 8 residues pruned to eliminate duplicates Z: 6 4.165 1.475 0.400 0.606 0.800 0.600 CB 1.020 Z: 15 21.187 1.750 1.102 0.888 1.000 0.857 CB 1.109 15 residues pruned to eliminate duplicates Z: 12 6.701 1.618 0.312 0.500 0.818 0.545 CB 1.163 9 residues pruned to eliminate duplicates Z: 16 7.476 1.553 0.294 0.467 0.933 0.467 CB 1.064 11 residues pruned to eliminate duplicates Z: 7 4.464 1.549 0.763 0.604 0.833 0.333 CB 0.725 Z: 6 4.186 1.694 0.271 0.291 0.800 0.800 O 1.373 Z: 7 4.565 1.419 0.554 0.691 0.833 0.667 N 0.852 6 1.356 1.736 0.387 0.690 0.800 0.800 CB 0.264 ? Z: 20 23.805 1.859 0.638 0.828 0.947 0.789 CB 1.425 20 residues pruned to eliminate duplicates Z: 6 4.676 1.614 0.336 0.782 0.800 0.400 CB 0.946 6 residues pruned to eliminate duplicates Z: 16 4.229 1.385 0.441 0.214 0.733 0.133 CB 1.045 Z: 7 5.915 1.591 0.656 0.792 1.000 0.500 CB 0.709 7 residues pruned to eliminate duplicates Z: 7 4.251 1.459 0.223 0.448 1.000 1.000 N 1.027 Z: 12 6.793 1.531 0.396 0.486 0.818 0.545 CB 1.187 12 residues pruned to eliminate duplicates Z: 10 4.628 1.725 0.417 0.266 0.889 0.444 CB 0.927 Z: 8 6.317 1.626 0.753 0.467 0.857 0.571 CB 1.011 6 residues pruned to eliminate duplicates Z: 19 17.281 1.704 0.960 0.828 0.944 0.556 CB 0.972 19 residues pruned to eliminate duplicates Z: 9 7.055 1.695 0.257 0.534 1.000 0.625 O 1.132 9 residues pruned to eliminate duplicates Z: 12 12.426 1.865 0.742 0.593 0.909 0.636 CB 1.161 12 residues pruned to eliminate duplicates Z: 6 2.691 1.450 0.228 0.511 1.000 1.000 CB 0.669 Z: 6 3.390 1.496 0.294 0.783 1.000 0.800 CB 0.611 Z: 9 4.403 1.347 0.382 0.344 0.875 0.500 N 1.133 Z: 22 5.763 1.547 0.542 0.349 0.667 0.333 CB 0.931 Z: 22 25.775 1.742 0.945 0.927 0.952 0.810 CB 1.222 20 residues pruned to eliminate duplicates Z: 6 3.939 1.366 0.412 0.488 1.000 1.000 O 0.925 Z: 9 4.411 1.488 0.344 0.520 0.750 0.375 C 1.020 Z: 15 7.658 1.792 0.049 0.359 0.929 0.714 CB 1.365 15 residues pruned to eliminate duplicates Z: 21 15.914 1.652 0.908 0.645 0.850 0.500 CB 1.160 21 residues pruned to eliminate duplicates Z: 6 2.986 1.492 0.447 0.461 1.000 0.400 CB 0.644 6 residues pruned to eliminate duplicates Z: 15 4.879 1.521 0.148 0.387 0.786 0.571 CB 1.072 15 residues pruned to eliminate duplicates Z: 13 11.374 1.858 0.469 0.541 1.000 0.583 CB 1.155 12 residues pruned to eliminate duplicates Z: 10 4.624 1.553 0.135 0.402 0.889 0.444 N 1.091 11 residues pruned to eliminate duplicates Z: 7 2.668 1.480 -0.007 0.150 1.000 0.333 O 1.140 Z: 12 4.267 1.742 0.198 0.247 0.727 0.364 CB 1.135 12 residues pruned to eliminate duplicates Z: 12 7.228 1.730 0.274 0.456 1.000 0.455 CB 1.034 11 residues pruned to eliminate duplicates Z: 7 5.545 1.435 0.283 0.621 1.000 0.500 N 1.097 6 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 4.827 1.674 0.398 0.765 1.000 0.800 CB 0.729 7 residues pruned to eliminate duplicates Z: 17 6.683 1.426 0.615 0.621 0.750 0.375 CB 0.863 7 residues pruned to eliminate duplicates Z: 7 6.435 1.597 0.333 0.698 1.000 0.833 CB 1.031 7 residues pruned to eliminate duplicates Z: 8 3.405 1.806 0.285 0.280 0.857 0.143 CB 0.830 8 residues pruned to eliminate duplicates Z: 8 2.445 1.715 0.168 0.143 0.857 0.143 CB 0.838 Z: 18 20.368 1.783 0.677 0.838 0.882 0.765 O 1.399 18 residues pruned to eliminate duplicates Z: 17 22.174 1.873 0.606 0.846 0.938 0.875 CB 1.460 17 residues pruned to eliminate duplicates Z: 16 26.993 1.935 0.697 0.843 0.933 0.800 CB 1.693 16 residues pruned to eliminate duplicates Z: 16 22.587 1.877 0.738 0.818 0.867 0.733 CB 1.565 16 residues pruned to eliminate duplicates Z: 16 21.456 1.838 0.714 0.783 0.867 0.600 O 1.581 16 residues pruned to eliminate duplicates Z: 11 24.595 1.971 0.812 0.863 1.000 0.700 CB 1.598 11 residues pruned to eliminate duplicates Z: 14 21.116 1.926 0.695 0.833 0.846 0.692 N 1.590 14 residues pruned to eliminate duplicates Z: 16 22.740 1.924 0.787 0.758 0.867 0.400 CB 1.566 16 residues pruned to eliminate duplicates Z: 15 18.782 1.862 0.729 0.798 0.786 0.500 N 1.529 15 residues pruned to eliminate duplicates Z: 14 18.758 1.889 0.702 0.765 0.846 0.769 N 1.512 14 residues pruned to eliminate duplicates Z: 13 19.624 1.951 0.707 0.804 0.917 0.833 N 1.423 13 residues pruned to eliminate duplicates Z: 13 23.748 2.015 0.767 0.893 0.917 0.833 CB 1.508 13 residues pruned to eliminate duplicates Z: 14 26.653 1.947 0.849 0.857 1.000 0.846 CB 1.513 14 residues pruned to eliminate duplicates Z: 15 21.602 1.905 1.134 0.794 0.857 0.714 CB 1.281 15 residues pruned to eliminate duplicates Z: 12 25.865 2.017 0.726 0.899 1.000 0.909 CB 1.601 12 residues pruned to eliminate duplicates Z: 12 6.518 1.752 0.201 0.429 0.818 0.364 CB 1.228 10 residues pruned to eliminate duplicates Z: 11 9.707 1.632 0.667 0.763 1.000 0.500 CB 0.894 11 residues pruned to eliminate duplicates Z: 16 7.377 1.592 0.495 0.405 0.800 0.333 CB 1.105 15 residues pruned to eliminate duplicates Z: 9 14.706 1.791 0.724 0.894 1.000 0.625 CB 1.207 10 residues pruned to eliminate duplicates Z: 9 10.785 1.815 0.522 0.852 0.875 0.375 CB 1.167 9 residues pruned to eliminate duplicates Z: 11 9.116 1.709 0.601 0.611 0.800 0.400 CB 1.186 11 residues pruned to eliminate duplicates Z: 11 9.340 1.625 0.627 0.816 0.900 0.600 CB 0.944 11 residues pruned to eliminate duplicates Z: 10 9.694 1.774 0.668 0.781 0.778 0.778 CB 1.096 10 residues pruned to eliminate duplicates Z: 7 5.477 1.446 0.295 0.654 0.833 0.500 O 1.242 7 residues pruned to eliminate duplicates Z: 6 4.317 1.461 0.322 0.642 0.800 0.400 N 1.094 6 residues pruned to eliminate duplicates Z: 8 8.038 1.510 0.870 0.601 0.714 0.429 O 1.369 10 residues pruned to eliminate duplicates Z: 7 7.787 1.589 0.813 0.791 0.833 0.667 CB 1.026 7 residues pruned to eliminate duplicates Z: 8 7.154 1.537 0.698 0.623 0.714 0.429 CB 1.291 8 residues pruned to eliminate duplicates Z: 9 7.611 1.571 0.590 0.542 0.750 0.625 CB 1.379 7 residues pruned to eliminate duplicates Z: 8 10.108 1.551 0.504 0.713 1.000 0.571 CB 1.350 9 residues pruned to eliminate duplicates Z: 9 7.673 1.616 0.589 0.734 0.875 0.625 CB 0.978 Z: 9 6.450 1.253 0.752 0.772 0.875 0.875 N 0.934 9 residues pruned to eliminate duplicates Z: 10 6.685 1.537 0.413 0.586 0.889 0.444 CB 1.063 10 residues pruned to eliminate duplicates Z: 8 5.621 1.578 0.575 0.563 0.714 0.571 CA 1.126 8 residues pruned to eliminate duplicates Z: 6 3.881 1.652 0.407 0.470 0.600 0.600 CB 1.283 6 residues pruned to eliminate duplicates Z: 6 3.347 1.589 0.497 0.476 0.800 0.600 N 0.806 6 residues pruned to eliminate duplicates Z: 10 7.054 1.862 0.517 0.344 0.778 0.556 CB 1.268 10 residues pruned to eliminate duplicates Z: 8 7.984 1.863 0.648 0.355 0.857 0.143 CB 1.341 8 residues pruned to eliminate duplicates Z: 7 6.823 1.915 0.420 0.318 0.833 0.333 CB 1.502 7 residues pruned to eliminate duplicates Z: 11 6.824 1.777 0.443 0.328 0.800 0.200 CB 1.271 11 residues pruned to eliminate duplicates Z: 9 5.442 1.695 0.437 0.340 0.750 0.125 CB 1.253 9 residues pruned to eliminate duplicates Z: 26 12.720 1.818 0.413 0.404 0.800 0.440 CB 1.370 26 residues pruned to eliminate duplicates Z: 15 12.247 1.783 0.265 0.555 1.000 0.643 CB 1.375 16 residues pruned to eliminate duplicates Z: 6 2.914 1.689 0.064 0.359 1.000 0.600 CA 0.845 6 residues pruned to eliminate duplicates Z: 7 10.086 1.857 0.252 0.748 1.000 0.667 N 1.419 7 residues pruned to eliminate duplicates Z: 28 15.363 1.812 0.426 0.442 0.889 0.556 CB 1.366 28 residues pruned to eliminate duplicates Z: 31 15.475 1.818 0.609 0.459 0.800 0.567 CB 1.258 31 residues pruned to eliminate duplicates Z: 33 14.452 1.784 0.507 0.406 0.812 0.531 CB 1.291 33 residues pruned to eliminate duplicates Z: 19 13.311 1.824 0.576 0.438 0.889 0.389 CB 1.309 19 residues pruned to eliminate duplicates Z: 12 16.886 1.964 0.729 0.553 1.000 0.455 CB 1.423 12 residues pruned to eliminate duplicates Z: 13 17.927 1.924 0.887 0.524 1.000 0.417 CB 1.392 13 residues pruned to eliminate duplicates Z: 13 18.299 1.963 0.892 0.521 1.000 0.500 CB 1.393 13 residues pruned to eliminate duplicates Z: 15 13.185 1.865 0.629 0.453 0.929 0.357 CB 1.311 15 residues pruned to eliminate duplicates Z: 35 13.642 1.789 0.388 0.341 0.824 0.412 CB 1.361 35 residues pruned to eliminate duplicates Z: 7 7.343 1.600 0.532 0.588 1.000 0.167 CB 1.123 7 residues pruned to eliminate duplicates Z: 13 12.961 1.888 0.721 0.469 0.917 0.417 CB 1.296 13 residues pruned to eliminate duplicates Z: 12 17.681 1.869 0.813 0.540 1.000 0.455 CB 1.512 12 residues pruned to eliminate duplicates Z: 13 16.768 1.919 0.835 0.557 0.917 0.500 CB 1.418 13 residues pruned to eliminate duplicates Z: 20 16.812 1.831 0.714 0.470 0.895 0.579 CB 1.416 20 residues pruned to eliminate duplicates Z: 20 13.743 1.803 0.550 0.436 0.947 0.684 CB 1.272 20 residues pruned to eliminate duplicates Z: 20 9.631 1.816 0.385 0.534 0.789 0.526 CB 1.077 20 residues pruned to eliminate duplicates Z: 13 5.175 1.686 0.596 0.342 0.583 0.500 CB 1.130 13 residues pruned to eliminate duplicates Z: 16 12.813 1.860 0.689 0.539 0.800 0.667 CB 1.268 16 residues pruned to eliminate duplicates Z: 13 8.288 1.723 0.691 0.580 0.750 0.500 CB 1.013 13 residues pruned to eliminate duplicates Z: 17 7.840 1.756 0.512 0.458 0.812 0.438 CB 0.948 17 residues pruned to eliminate duplicates Z: 15 12.172 1.877 0.602 0.590 0.857 0.643 CB 1.159 15 residues pruned to eliminate duplicates Z: 12 12.002 1.924 0.650 0.712 0.909 0.636 CB 1.034 12 residues pruned to eliminate duplicates Z: 20 12.397 1.861 0.674 0.633 0.789 0.684 CB 1.020 20 residues pruned to eliminate duplicates Z: 17 8.958 1.832 0.473 0.517 0.812 0.500 CB 1.004 17 residues pruned to eliminate duplicates Z: 16 13.182 1.858 0.530 0.594 0.867 0.600 CB 1.263 16 residues pruned to eliminate duplicates Z: 20 8.572 1.810 0.343 0.541 0.737 0.368 CB 1.055 20 residues pruned to eliminate duplicates Z: 8 3.970 1.810 0.397 0.280 0.571 0.571 CB 1.332 8 residues pruned to eliminate duplicates Z: 14 9.921 1.887 0.408 0.678 0.769 0.769 CB 1.143 14 residues pruned to eliminate duplicates Z: 9 5.227 1.814 0.102 0.470 0.875 0.625 CB 1.089 9 residues pruned to eliminate duplicates Z: 12 6.662 1.752 0.418 0.472 0.727 0.455 CB 1.143 12 residues pruned to eliminate duplicates Z: 13 4.945 1.656 0.480 0.410 0.750 0.500 CB 0.853 13 residues pruned to eliminate duplicates Z: 8 2.652 1.448 0.355 0.422 0.714 0.429 CB 0.776 8 residues pruned to eliminate duplicates Z: 10 13.553 1.961 0.583 0.885 1.000 0.778 CB 1.050 10 residues pruned to eliminate duplicates Z: 13 13.172 1.913 0.350 0.852 0.917 0.917 CB 1.189 13 residues pruned to eliminate duplicates Z: 12 16.122 1.895 0.633 0.787 1.000 0.727 CB 1.220 12 residues pruned to eliminate duplicates Z: 12 11.439 1.916 0.421 0.790 1.000 0.727 CB 0.982 12 residues pruned to eliminate duplicates Z: 14 16.252 1.939 0.673 0.765 1.000 0.692 CB 1.099 15 residues pruned to eliminate duplicates Z: 19 25.219 1.846 0.939 0.867 1.000 0.778 CB 1.215 18 residues pruned to eliminate duplicates Z: 20 23.052 1.749 0.847 0.881 0.947 0.789 CB 1.252 20 residues pruned to eliminate duplicates Z: 13 14.735 1.949 0.831 0.768 1.000 0.333 CB 0.940 13 residues pruned to eliminate duplicates Z: 14 14.798 1.822 0.758 0.796 1.000 0.615 CB 0.989 14 residues pruned to eliminate duplicates Z: 13 15.520 1.847 0.717 0.778 1.000 0.667 CB 1.105 13 residues pruned to eliminate duplicates Z: 12 14.863 1.846 0.883 0.742 0.818 0.545 CB 1.268 12 residues pruned to eliminate duplicates Z: 18 18.643 1.759 0.740 0.778 1.000 0.471 CB 1.156 18 residues pruned to eliminate duplicates Z: 18 18.030 1.822 0.838 0.768 0.941 0.765 CB 1.095 18 residues pruned to eliminate duplicates Z: 18 18.665 1.825 0.805 0.788 0.941 0.588 CB 1.134 18 residues pruned to eliminate duplicates Z: 7 4.780 1.539 0.623 0.300 0.833 0.333 CB 1.171 7 residues pruned to eliminate duplicates Z: 7 3.045 1.538 0.507 0.250 0.667 0.500 CB 1.072 7 residues pruned to eliminate duplicates Z: 7 7.157 1.673 0.237 0.639 1.000 0.833 CB 1.239 7 residues pruned to eliminate duplicates Z: 8 8.424 1.635 0.511 0.530 1.000 0.714 CB 1.251 11 residues pruned to eliminate duplicates Z: 8 3.288 1.188 0.528 0.483 0.857 0.571 CB 0.812 8 residues pruned to eliminate duplicates Z: 7 5.859 1.624 0.239 0.799 1.000 0.667 CB 0.914 7 residues pruned to eliminate duplicates Z: 9 5.638 1.543 0.327 0.618 1.000 0.750 CB 0.871 9 residues pruned to eliminate duplicates Z: 8 5.017 1.645 0.175 0.567 0.857 0.857 CB 1.073 8 residues pruned to eliminate duplicates Z: 7 7.651 1.654 0.471 0.697 1.000 1.000 CB 1.072 7 residues pruned to eliminate duplicates Z: 14 18.008 1.911 0.461 0.914 1.000 0.923 CB 1.265 14 residues pruned to eliminate duplicates Z: 14 3.853 1.525 0.267 0.253 0.692 0.385 CB 1.060 8 residues pruned to eliminate duplicates Z: 15 13.345 1.783 0.638 0.769 0.929 0.500 CB 1.037 15 residues pruned to eliminate duplicates Z: 13 16.219 1.982 0.379 0.774 1.000 0.750 CB 1.345 24 residues pruned to eliminate duplicates Z: 15 15.079 1.835 0.474 0.843 0.857 0.643 CB 1.294 11 residues pruned to eliminate duplicates Z: 19 17.539 1.678 0.566 0.847 0.944 0.611 CB 1.237 18 residues pruned to eliminate duplicates Z: 17 16.971 1.821 0.590 0.793 0.938 0.562 CB 1.209 18 residues pruned to eliminate duplicates Z: 15 17.717 1.860 0.626 0.818 0.929 0.714 CB 1.279 15 residues pruned to eliminate duplicates Z: 18 13.329 1.907 0.520 0.694 0.765 0.529 CB 1.221 18 residues pruned to eliminate duplicates Z: 12 10.484 1.961 0.400 0.638 0.818 0.636 CB 1.236 12 residues pruned to eliminate duplicates Z: 13 12.785 1.997 0.456 0.557 0.917 0.583 CB 1.310 13 residues pruned to eliminate duplicates Z: 17 17.416 1.954 0.618 0.686 0.938 0.625 CB 1.238 17 residues pruned to eliminate duplicates Z: 16 17.694 1.959 0.489 0.664 1.000 0.733 CB 1.346 16 residues pruned to eliminate duplicates Z: 12 15.260 1.993 0.478 0.764 0.909 0.727 CB 1.360 12 residues pruned to eliminate duplicates Z: 22 16.045 1.918 0.444 0.587 0.857 0.571 CB 1.356 22 residues pruned to eliminate duplicates Z: 6 5.581 1.686 0.349 0.336 1.000 0.400 O 1.313 6 residues pruned to eliminate duplicates Z: 8 9.884 1.900 0.412 0.572 1.000 0.714 CB 1.298 8 residues pruned to eliminate duplicates Z: 20 8.819 1.670 0.244 0.494 0.789 0.263 CB 1.242 21 residues pruned to eliminate duplicates 6 1.366 1.383 0.328 0.450 0.800 0.600 N 0.438 ? Z: 6 4.736 1.384 0.978 0.366 1.000 0.400 CA 0.894 Z: 7 3.596 1.368 0.829 0.614 0.833 0.500 N 0.632 205 residues left after pruning, divided into chains as follows: A: 22 B: 7 C: 22 D: 17 E: 12 F: 19 G: 13 H: 9 I: 41 J: 19 K: 24 CC for partial structure against native data = 29.98 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.490, Connect. = 0.739 for dens.mod. cycle 1 = 0.300, Contrast = 0.558, Connect. = 0.760 for dens.mod. cycle 2 = 0.300, Contrast = 0.652, Connect. = 0.785 for dens.mod. cycle 3 = 0.300, Contrast = 0.662, Connect. = 0.786 for dens.mod. cycle 4 = 0.300, Contrast = 0.671, Connect. = 0.788 for dens.mod. cycle 5 = 0.300, Contrast = 0.675, Connect. = 0.790 for dens.mod. cycle 6 = 0.300, Contrast = 0.676, Connect. = 0.791 for dens.mod. cycle 7 = 0.300, Contrast = 0.676, Connect. = 0.792 for dens.mod. cycle 8 = 0.300, Contrast = 0.675, Connect. = 0.792 for dens.mod. cycle 9 = 0.300, Contrast = 0.673, Connect. = 0.793 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 969 peaks > 0.5 sigma used to seed fragment search Space for about 431 unique residues taking solvent into account 265 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 17.090 1.977 0.548 0.844 0.867 0.467 CB 1.238 B: 23 19.720 1.699 0.691 0.851 0.955 0.682 CB 1.135 C: 11 13.287 1.956 0.623 0.593 0.900 0.500 CB 1.344 D: 15 8.642 1.863 0.236 0.525 0.857 0.643 CB 1.142 2 residues pruned to eliminate duplicates E: 21 28.768 1.891 0.831 0.905 0.950 0.800 CB 1.393 23 residues pruned to eliminate duplicates F: 30 11.403 1.775 0.466 0.354 0.793 0.483 CB 1.202 25 residues pruned to eliminate duplicates G: 14 14.415 1.932 0.636 0.790 0.846 0.462 CB 1.158 14 residues pruned to eliminate duplicates H: 10 8.426 1.820 0.346 0.487 0.889 0.556 CB 1.306 I: 11 13.813 1.936 0.440 0.683 0.900 0.700 N 1.471 11 residues pruned to eliminate duplicates J: 13 4.713 1.619 0.513 0.295 0.750 0.333 CB 0.931 K: 19 24.988 1.831 0.885 0.900 0.889 0.833 CB 1.372 18 residues pruned to eliminate duplicates L: 10 12.583 1.591 0.658 0.834 1.000 0.667 O 1.193 M: 19 26.277 1.740 1.141 0.919 0.889 0.778 CB 1.318 19 residues pruned to eliminate duplicates N: 18 8.693 1.876 0.492 0.546 0.765 0.588 CB 0.941 O: 9 4.232 1.445 0.350 0.310 0.875 0.750 CB 1.081 4 residues pruned to eliminate duplicates P: 22 10.852 1.834 0.232 0.456 0.857 0.619 CB 1.279 19 residues pruned to eliminate duplicates Q: 11 8.161 1.848 0.307 0.466 0.800 0.700 CB 1.383 10 residues pruned to eliminate duplicates R: 10 7.527 1.852 0.406 0.392 0.889 0.556 CB 1.215 S: 17 14.189 1.888 0.446 0.804 0.875 0.625 CB 1.139 17 residues pruned to eliminate duplicates T: 53 21.061 1.876 0.475 0.487 0.865 0.538 CB 1.235 50 residues pruned to eliminate duplicates U: 16 15.440 1.895 0.536 0.824 0.800 0.533 CB 1.293 16 residues pruned to eliminate duplicates V: 20 28.770 1.892 1.026 0.891 0.947 0.789 CB 1.307 19 residues pruned to eliminate duplicates W: 6 4.239 1.737 0.220 0.468 0.800 0.400 CB 1.155 X: 12 16.121 1.861 0.916 0.836 0.909 0.636 CB 1.123 12 residues pruned to eliminate duplicates Y: 24 16.667 1.932 0.506 0.521 0.913 0.652 CB 1.282 24 residues pruned to eliminate duplicates Z: 12 8.710 1.835 0.312 0.414 0.909 0.545 CB 1.313 10 residues pruned to eliminate duplicates Z: 17 6.370 1.808 0.243 0.529 0.875 0.375 CB 0.787 17 residues pruned to eliminate duplicates Z: 8 4.931 1.615 0.188 0.541 0.857 0.429 CB 1.088 Z: 21 11.685 1.754 0.696 0.622 0.800 0.450 CB 0.979 Z: 22 11.263 1.824 0.542 0.605 0.762 0.476 CB 1.037 19 residues pruned to eliminate duplicates Z: 7 6.689 1.682 0.324 0.656 1.000 0.667 CB 1.061 14 residues pruned to eliminate duplicates Z: 23 14.110 1.915 0.446 0.582 0.864 0.636 CB 1.163 16 residues pruned to eliminate duplicates Z: 14 11.052 1.706 0.584 0.734 0.846 0.538 CB 1.086 16 residues pruned to eliminate duplicates Z: 8 8.256 1.792 0.244 0.567 1.000 0.429 CB 1.312 7 residues pruned to eliminate duplicates Z: 8 5.693 1.779 0.233 0.472 0.714 0.571 CB 1.414 Z: 20 8.775 1.749 0.448 0.347 0.737 0.526 CB 1.273 20 residues pruned to eliminate duplicates Z: 17 17.326 1.805 0.558 0.879 1.000 0.875 CB 1.117 15 residues pruned to eliminate duplicates Z: 18 24.910 1.855 0.812 0.890 0.941 0.706 CB 1.374 18 residues pruned to eliminate duplicates Z: 41 15.480 1.855 0.225 0.397 0.950 0.500 CB 1.264 41 residues pruned to eliminate duplicates Z: 10 9.972 1.585 0.549 0.790 0.889 0.667 O 1.180 10 residues pruned to eliminate duplicates Z: 12 11.287 1.934 0.407 0.510 1.000 0.727 CB 1.239 14 residues pruned to eliminate duplicates Z: 22 31.854 1.836 0.878 0.918 1.000 0.857 CB 1.422 23 residues pruned to eliminate duplicates Z: 9 11.913 1.645 0.622 0.841 1.000 0.375 CB 1.177 9 residues pruned to eliminate duplicates Z: 19 11.598 1.782 0.528 0.695 0.778 0.667 CB 1.080 19 residues pruned to eliminate duplicates Z: 6 4.240 1.629 0.415 0.405 0.800 0.600 N 1.136 Z: 12 7.304 1.515 0.640 0.571 0.636 0.545 CB 1.301 Z: 23 25.117 1.720 0.749 0.890 0.955 0.636 CB 1.341 23 residues pruned to eliminate duplicates Z: 12 10.407 1.794 0.688 0.716 0.818 0.636 CB 1.041 12 residues pruned to eliminate duplicates 7 1.418 1.302 0.422 0.331 0.667 0.500 N 0.564 ? Z: 8 6.147 1.684 0.418 0.810 0.857 0.714 CB 0.867 Z: 13 12.599 1.828 0.716 0.877 1.000 0.917 CB 0.842 Z: 12 16.888 1.757 0.795 0.871 0.909 0.909 CB 1.296 12 residues pruned to eliminate duplicates Z: 10 3.673 1.473 0.216 0.280 0.889 0.444 N 0.987 Z: 11 11.344 1.792 0.550 0.544 1.000 0.800 CB 1.237 13 residues pruned to eliminate duplicates Z: 18 23.077 1.783 1.043 0.830 0.882 0.706 CB 1.310 18 residues pruned to eliminate duplicates Z: 11 5.365 1.560 0.185 0.300 1.000 0.500 N 1.147 Z: 6 5.133 1.748 0.488 0.636 0.800 0.400 CB 0.971 6 residues pruned to eliminate duplicates Z: 7 2.831 1.584 0.404 0.478 0.667 0.500 CB 0.797 Z: 7 3.531 1.666 0.422 0.393 0.833 0.667 CB 0.818 7 residues pruned to eliminate duplicates Z: 7 2.174 1.511 0.046 0.450 0.667 0.667 CB 0.887 7 residues pruned to eliminate duplicates Z: 7 2.053 1.478 0.195 0.245 0.667 0.500 N 0.956 Z: 18 19.038 1.747 0.820 0.830 1.000 0.647 CB 1.092 24 residues pruned to eliminate duplicates Z: 9 7.050 1.744 0.316 0.454 0.750 0.500 N 1.518 9 residues pruned to eliminate duplicates Z: 11 12.490 1.804 0.522 0.802 0.900 0.400 CB 1.227 11 residues pruned to eliminate duplicates Z: 7 3.837 1.199 0.431 0.610 1.000 0.667 CA 0.822 Z: 10 10.059 1.730 0.870 0.630 0.889 0.778 CB 1.032 8 residues pruned to eliminate duplicates Z: 7 3.477 1.732 0.545 0.816 0.833 0.667 CB 0.484 7 residues pruned to eliminate duplicates Z: 18 10.081 1.703 0.450 0.483 0.882 0.294 CB 1.141 6 residues pruned to eliminate duplicates Z: 28 14.217 1.902 0.478 0.455 0.778 0.593 CB 1.310 28 residues pruned to eliminate duplicates Z: 9 5.316 1.356 0.271 0.729 0.875 0.625 CB 1.014 Z: 10 12.722 1.732 1.104 0.784 0.889 0.889 CB 1.020 10 residues pruned to eliminate duplicates Z: 13 6.376 1.714 0.036 0.476 0.833 0.583 CB 1.275 13 residues pruned to eliminate duplicates Z: 8 5.143 1.642 0.278 0.437 0.857 0.571 N 1.154 6 residues pruned to eliminate duplicates Z: 9 5.785 2.005 0.014 0.487 0.875 0.750 CB 1.165 7 residues pruned to eliminate duplicates Z: 8 10.359 1.573 0.592 0.729 1.000 0.571 CA 1.272 Z: 22 29.405 1.849 0.713 0.914 0.952 0.905 CB 1.504 22 residues pruned to eliminate duplicates Z: 8 5.631 1.612 0.576 0.465 0.714 0.714 N 1.216 8 residues pruned to eliminate duplicates Z: 10 5.122 1.769 0.895 0.896 1.000 0.889 CB 0.365 Z: 22 27.570 1.815 0.921 0.895 0.952 0.667 CB 1.299 22 residues pruned to eliminate duplicates Z: 9 7.406 1.717 0.267 0.840 1.000 0.875 CB 0.898 9 residues pruned to eliminate duplicates Z: 7 3.012 1.180 0.771 0.355 0.833 0.333 O 0.826 Z: 14 6.809 1.737 0.069 0.464 1.000 0.692 CB 1.055 14 residues pruned to eliminate duplicates Z: 21 13.549 1.839 0.717 0.447 0.850 0.450 CB 1.192 21 residues pruned to eliminate duplicates Z: 9 4.869 1.486 0.220 0.567 1.000 0.500 CB 0.889 Z: 11 9.743 1.642 1.123 0.825 0.800 0.600 CB 0.834 11 residues pruned to eliminate duplicates Z: 6 9.346 1.810 0.482 0.682 1.000 1.000 CB 1.319 Z: 6 7.106 1.420 0.717 0.705 1.000 0.800 CA 1.082 6 residues pruned to eliminate duplicates Z: 6 4.329 1.586 0.323 0.596 0.800 0.400 CB 1.052 Z: 6 4.502 1.520 0.337 0.756 1.000 1.000 CB 0.789 6 residues pruned to eliminate duplicates Z: 8 5.435 1.695 0.202 0.766 0.857 0.571 CB 0.929 8 residues pruned to eliminate duplicates Z: 8 5.461 1.636 0.286 0.673 0.714 0.429 CB 1.170 8 residues pruned to eliminate duplicates Z: 21 30.320 1.832 1.034 0.899 0.950 0.750 CB 1.369 21 residues pruned to eliminate duplicates Z: 9 2.954 1.452 0.185 0.485 0.875 0.500 CB 0.704 Z: 15 12.229 1.714 0.331 0.602 0.929 0.714 CB 1.399 15 residues pruned to eliminate duplicates Z: 12 6.404 1.612 0.635 0.472 0.909 0.364 CB 0.829 Z: 10 3.004 1.616 -0.016 0.513 0.889 0.556 CB 0.699 9 residues pruned to eliminate duplicates Z: 21 16.250 1.918 0.311 0.663 0.900 0.650 CB 1.380 20 residues pruned to eliminate duplicates Z: 6 4.845 1.475 0.215 0.799 1.000 0.400 CB 0.931 Z: 16 18.098 1.687 1.037 0.852 1.000 0.600 CB 1.006 15 residues pruned to eliminate duplicates Z: 7 2.405 1.484 -0.167 0.669 0.833 0.500 CB 0.816 Z: 6 3.029 1.622 0.381 0.290 0.800 0.400 N 0.956 6 residues pruned to eliminate duplicates Z: 6 4.924 1.419 0.347 0.557 1.000 0.800 CB 1.090 Z: 6 2.848 1.420 0.259 0.445 0.600 0.600 O 1.255 Z: 8 6.035 1.712 0.760 0.408 0.857 0.429 CB 0.972 8 residues pruned to eliminate duplicates Z: 7 3.572 1.638 0.902 0.332 0.667 0.333 CB 0.843 6 residues pruned to eliminate duplicates Z: 8 6.581 1.678 0.444 0.510 0.857 0.571 CB 1.186 8 residues pruned to eliminate duplicates Z: 10 8.654 1.794 0.327 0.443 1.000 0.556 CB 1.285 11 residues pruned to eliminate duplicates Z: 9 7.097 1.507 0.378 0.798 0.875 0.750 N 1.064 9 residues pruned to eliminate duplicates Z: 9 4.612 1.226 0.507 0.670 1.000 0.875 N 0.755 Z: 9 2.888 1.621 0.418 0.297 0.750 0.500 CB 0.743 Z: 6 3.720 1.589 0.704 0.487 0.600 0.600 CB 1.038 Z: 6 3.832 1.745 0.154 0.562 0.800 0.600 CB 1.002 4 residues pruned to eliminate duplicates Z: 9 4.421 1.752 -0.046 0.655 0.875 0.625 CB 0.925 9 residues pruned to eliminate duplicates Z: 13 13.359 1.696 0.994 0.825 0.833 0.583 CB 1.033 13 residues pruned to eliminate duplicates Z: 11 5.914 1.527 0.684 0.426 0.800 0.600 CB 0.981 Z: 6 4.528 1.346 1.061 0.296 0.800 0.600 N 1.145 Z: 7 3.371 1.710 1.087 0.850 0.667 0.500 CB 0.429 11 residues pruned to eliminate duplicates Z: 12 2.670 1.355 0.652 0.178 0.545 0.455 CB 0.973 Z: 9 5.009 1.644 0.427 0.764 1.000 0.625 CB 0.597 7 residues pruned to eliminate duplicates Z: 8 10.204 1.679 0.216 0.736 1.000 0.714 CB 1.528 8 residues pruned to eliminate duplicates Z: 9 5.002 1.656 0.098 0.467 0.875 0.750 CB 1.149 8 residues pruned to eliminate duplicates Z: 11 4.550 1.659 0.482 0.564 0.800 0.500 CB 0.688 10 residues pruned to eliminate duplicates Z: 6 3.017 1.548 0.457 0.574 0.800 0.800 CB 0.697 5 residues pruned to eliminate duplicates Z: 6 9.423 1.732 0.491 0.695 1.000 0.400 CB 1.365 6 residues pruned to eliminate duplicates Z: 9 3.468 1.302 0.536 0.392 0.625 0.375 N 1.100 Z: 12 5.479 1.769 0.393 0.772 0.909 0.727 CB 0.580 19 residues pruned to eliminate duplicates Z: 10 6.140 1.512 0.621 0.403 0.778 0.333 CB 1.188 Z: 11 5.579 1.465 0.484 0.497 0.700 0.400 N 1.163 9 residues pruned to eliminate duplicates Z: 22 10.360 1.751 0.542 0.488 0.762 0.667 CB 1.113 17 residues pruned to eliminate duplicates Z: 9 4.317 1.599 0.690 0.327 0.750 0.625 N 0.910 Z: 12 4.749 1.138 0.460 0.569 0.909 0.727 N 0.887 Z: 14 19.256 1.933 0.547 0.893 0.923 0.769 CB 1.389 14 residues pruned to eliminate duplicates Z: 6 2.787 1.606 0.216 0.498 0.800 0.400 CB 0.800 6 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 11 13.291 1.798 0.679 0.819 0.900 0.700 CB 1.173 12 residues pruned to eliminate duplicates Z: 11 10.580 1.802 0.523 0.800 0.900 0.700 CB 1.042 11 residues pruned to eliminate duplicates Z: 10 15.791 1.688 0.822 0.875 1.000 0.889 CB 1.245 10 residues pruned to eliminate duplicates Z: 17 10.045 1.887 0.156 0.542 0.875 0.625 CB 1.262 29 residues pruned to eliminate duplicates Z: 8 10.383 1.822 0.986 0.775 1.000 0.571 CB 0.851 8 residues pruned to eliminate duplicates Z: 18 8.841 1.930 0.285 0.588 0.824 0.588 CB 0.965 18 residues pruned to eliminate duplicates Z: 17 9.193 1.905 0.268 0.467 0.875 0.562 CB 1.124 17 residues pruned to eliminate duplicates Z: 21 12.444 1.873 0.494 0.574 0.800 0.450 CB 1.158 20 residues pruned to eliminate duplicates Z: 13 12.194 1.647 0.674 0.690 0.917 0.583 CB 1.170 13 residues pruned to eliminate duplicates Z: 15 7.436 1.731 0.370 0.428 0.857 0.571 CB 1.054 Z: 6 2.816 1.698 0.218 0.112 0.800 0.600 CB 1.243 6 residues pruned to eliminate duplicates Z: 18 10.337 1.776 0.514 0.377 0.882 0.353 CB 1.205 33 residues pruned to eliminate duplicates Z: 20 12.827 1.818 0.572 0.566 0.842 0.684 CB 1.147 20 residues pruned to eliminate duplicates Z: 20 7.622 1.703 0.313 0.370 0.789 0.579 CB 1.139 Z: 8 9.175 1.775 0.877 0.798 0.714 0.571 CB 1.123 11 residues pruned to eliminate duplicates Z: 9 15.460 1.727 0.691 0.885 1.000 0.875 O 1.351 17 residues pruned to eliminate duplicates Z: 10 12.357 1.604 0.665 0.849 1.000 0.889 CB 1.143 10 residues pruned to eliminate duplicates Z: 10 12.070 1.620 0.710 0.832 0.889 0.556 CB 1.226 10 residues pruned to eliminate duplicates Z: 11 12.951 1.909 0.387 0.629 1.000 0.900 CB 1.370 11 residues pruned to eliminate duplicates Z: 9 3.747 1.668 0.202 0.431 0.625 0.125 CB 1.135 9 residues pruned to eliminate duplicates Z: 7 3.836 1.741 0.229 0.350 0.667 0.333 CB 1.291 7 residues pruned to eliminate duplicates Z: 10 6.856 1.709 0.405 0.490 0.889 0.333 CB 1.081 12 residues pruned to eliminate duplicates Z: 21 26.883 1.811 0.773 0.850 1.000 0.850 CB 1.387 21 residues pruned to eliminate duplicates Z: 17 21.785 1.900 0.726 0.747 0.938 0.812 CB 1.420 17 residues pruned to eliminate duplicates Z: 15 25.625 2.003 0.925 0.746 0.929 0.786 CB 1.536 15 residues pruned to eliminate duplicates Z: 17 20.282 1.941 0.617 0.797 0.938 0.812 CB 1.329 17 residues pruned to eliminate duplicates Z: 17 23.858 1.927 0.891 0.854 0.938 0.750 CB 1.289 17 residues pruned to eliminate duplicates Z: 15 18.307 1.975 0.554 0.750 0.786 0.714 CB 1.623 15 residues pruned to eliminate duplicates Z: 13 16.774 1.911 0.586 0.754 0.917 0.583 N 1.390 13 residues pruned to eliminate duplicates Z: 12 17.410 1.966 0.648 0.831 0.818 0.636 N 1.487 12 residues pruned to eliminate duplicates Z: 21 22.796 1.879 0.603 0.790 1.000 0.600 CB 1.312 21 residues pruned to eliminate duplicates Z: 14 15.535 1.886 0.780 0.752 0.769 0.615 N 1.333 14 residues pruned to eliminate duplicates Z: 17 21.287 1.857 1.047 0.681 0.812 0.500 CB 1.460 17 residues pruned to eliminate duplicates Z: 19 25.557 1.884 0.832 0.836 0.944 0.667 CB 1.384 19 residues pruned to eliminate duplicates Z: 14 19.214 1.887 0.828 0.842 0.846 0.692 CB 1.360 14 residues pruned to eliminate duplicates Z: 23 22.505 1.795 1.041 0.732 0.818 0.591 CB 1.299 23 residues pruned to eliminate duplicates Z: 20 24.418 1.846 1.056 0.832 0.895 0.737 CB 1.238 20 residues pruned to eliminate duplicates Z: 21 24.491 1.854 0.977 0.779 0.900 0.700 CB 1.298 21 residues pruned to eliminate duplicates Z: 23 24.324 1.778 0.827 0.781 0.955 0.636 CB 1.307 23 residues pruned to eliminate duplicates Z: 19 27.231 1.878 1.133 0.853 0.944 0.778 CB 1.254 19 residues pruned to eliminate duplicates Z: 19 16.950 1.823 0.778 0.651 0.778 0.389 CB 1.377 19 residues pruned to eliminate duplicates Z: 19 16.739 1.797 0.763 0.639 0.722 0.500 N 1.513 19 residues pruned to eliminate duplicates Z: 12 6.298 1.779 0.562 0.227 0.818 0.455 CB 1.148 12 residues pruned to eliminate duplicates Z: 15 4.563 1.595 0.523 0.267 0.714 0.429 CB 0.916 15 residues pruned to eliminate duplicates Z: 34 14.695 1.781 0.337 0.436 0.909 0.545 CB 1.263 41 residues pruned to eliminate duplicates Z: 6 10.201 1.851 0.988 0.640 1.000 0.400 CB 1.088 6 residues pruned to eliminate duplicates Z: 15 10.263 1.799 0.473 0.408 0.929 0.643 CB 1.228 15 residues pruned to eliminate duplicates Z: 17 9.573 1.835 0.477 0.482 0.938 0.500 CB 0.959 17 residues pruned to eliminate duplicates Z: 19 7.357 1.745 0.304 0.194 0.778 0.500 N 1.411 15 residues pruned to eliminate duplicates Z: 7 5.320 1.561 0.494 0.468 0.833 0.500 CB 1.154 7 residues pruned to eliminate duplicates Z: 14 6.584 1.733 0.212 0.263 0.923 0.308 CB 1.234 14 residues pruned to eliminate duplicates Z: 33 13.709 1.758 0.441 0.507 0.812 0.406 CB 1.169 33 residues pruned to eliminate duplicates Z: 17 8.647 1.806 0.500 0.259 0.812 0.438 CB 1.295 17 residues pruned to eliminate duplicates Z: 40 17.069 1.709 0.583 0.455 0.846 0.385 CB 1.251 47 residues pruned to eliminate duplicates Z: 11 9.156 1.854 0.288 0.665 0.900 0.400 CB 1.156 11 residues pruned to eliminate duplicates Z: 13 9.910 1.738 0.538 0.540 0.917 0.583 CB 1.122 13 residues pruned to eliminate duplicates Z: 15 12.500 1.709 0.705 0.531 0.857 0.429 CB 1.298 15 residues pruned to eliminate duplicates Z: 13 9.493 1.768 0.454 0.626 0.750 0.417 CB 1.261 13 residues pruned to eliminate duplicates Z: 17 11.985 1.769 0.341 0.570 0.938 0.750 CB 1.259 17 residues pruned to eliminate duplicates Z: 14 11.361 1.775 0.353 0.589 0.846 0.615 CB 1.424 14 residues pruned to eliminate duplicates Z: 21 12.349 1.682 0.424 0.430 0.900 0.500 CB 1.377 21 residues pruned to eliminate duplicates Z: 18 13.615 1.732 0.496 0.627 0.941 0.647 CB 1.203 18 residues pruned to eliminate duplicates Z: 16 13.967 1.770 0.413 0.664 1.000 0.667 CB 1.239 16 residues pruned to eliminate duplicates Z: 19 13.689 1.699 0.749 0.608 0.889 0.444 CB 1.102 19 residues pruned to eliminate duplicates Z: 7 6.359 1.452 0.300 0.811 1.000 0.667 CB 1.050 Z: 6 7.416 1.289 0.814 0.820 1.000 0.400 CA 1.075 Z: 14 11.296 1.705 0.727 0.719 0.923 0.692 CB 0.946 14 residues pruned to eliminate duplicates Z: 12 8.948 1.695 0.494 0.796 0.909 0.818 CB 0.904 12 residues pruned to eliminate duplicates Z: 8 2.922 1.429 0.559 0.517 0.571 0.429 CB 0.853 8 residues pruned to eliminate duplicates Z: 9 3.666 1.653 0.394 0.281 0.625 0.250 N 1.152 9 residues pruned to eliminate duplicates Z: 11 6.996 1.716 0.436 0.558 0.800 0.600 CB 1.061 10 residues pruned to eliminate duplicates Z: 9 9.929 1.665 0.611 0.850 1.000 0.875 CB 0.969 20 residues pruned to eliminate duplicates Z: 8 6.478 1.786 0.741 0.742 0.857 0.571 CB 0.740 Z: 9 9.035 1.781 0.353 0.887 1.000 0.750 CB 0.956 8 residues pruned to eliminate duplicates Z: 8 12.261 1.927 0.616 0.864 1.000 0.857 CB 1.091 17 residues pruned to eliminate duplicates Z: 10 4.158 1.465 0.442 0.259 0.778 0.222 CB 1.111 10 residues pruned to eliminate duplicates Z: 10 10.469 1.655 0.379 0.616 1.000 0.444 N 1.370 10 residues pruned to eliminate duplicates Z: 8 8.897 1.657 0.385 0.715 0.857 0.429 CB 1.407 8 residues pruned to eliminate duplicates Z: 10 6.345 1.532 0.464 0.514 0.778 0.222 CB 1.195 10 residues pruned to eliminate duplicates Z: 9 9.605 1.636 0.409 0.536 1.000 0.500 CB 1.422 8 residues pruned to eliminate duplicates Z: 9 8.616 1.735 0.330 0.682 0.750 0.500 CB 1.490 9 residues pruned to eliminate duplicates Z: 12 2.320 1.398 0.261 0.127 0.636 0.273 CB 0.995 12 residues pruned to eliminate duplicates Z: 14 9.851 1.839 0.258 0.524 0.923 0.692 CB 1.250 14 residues pruned to eliminate duplicates Z: 17 9.843 1.830 0.228 0.507 0.875 0.438 CB 1.243 17 residues pruned to eliminate duplicates Z: 15 12.267 1.876 0.246 0.608 1.000 0.786 CB 1.266 15 residues pruned to eliminate duplicates Z: 16 9.722 1.845 0.323 0.412 0.867 0.533 CB 1.302 16 residues pruned to eliminate duplicates Z: 14 6.654 1.805 0.176 0.295 0.769 0.385 N 1.422 14 residues pruned to eliminate duplicates Z: 26 15.948 1.916 0.442 0.475 0.880 0.560 CB 1.345 26 residues pruned to eliminate duplicates Z: 28 17.427 1.884 0.518 0.473 0.852 0.593 CB 1.414 28 residues pruned to eliminate duplicates Z: 24 13.902 1.831 0.464 0.465 0.870 0.652 CB 1.288 24 residues pruned to eliminate duplicates Z: 16 7.914 1.849 0.175 0.299 0.867 0.467 CB 1.358 16 residues pruned to eliminate duplicates Z: 23 9.093 1.859 0.147 0.399 0.818 0.545 CB 1.235 23 residues pruned to eliminate duplicates Z: 13 8.127 1.889 0.173 0.492 0.833 0.583 CB 1.281 13 residues pruned to eliminate duplicates Z: 23 13.349 1.862 0.296 0.510 0.955 0.682 CB 1.222 23 residues pruned to eliminate duplicates Z: 23 11.987 1.889 0.251 0.488 0.818 0.545 CB 1.338 23 residues pruned to eliminate duplicates Z: 21 10.347 1.908 0.317 0.412 0.900 0.650 CB 1.122 21 residues pruned to eliminate duplicates Z: 13 13.506 1.898 0.758 0.483 0.917 0.667 CB 1.296 13 residues pruned to eliminate duplicates Z: 40 19.236 1.865 0.387 0.457 0.974 0.538 CB 1.277 40 residues pruned to eliminate duplicates Z: 44 17.763 1.869 0.505 0.415 0.884 0.581 CB 1.191 44 residues pruned to eliminate duplicates Z: 48 21.100 1.897 0.377 0.459 0.936 0.511 CB 1.313 48 residues pruned to eliminate duplicates Z: 25 12.934 1.770 0.540 0.460 0.875 0.500 CB 1.153 25 residues pruned to eliminate duplicates Z: 29 14.951 1.881 0.409 0.378 0.893 0.464 CB 1.360 29 residues pruned to eliminate duplicates Z: 25 17.586 1.878 0.654 0.473 0.917 0.458 CB 1.297 25 residues pruned to eliminate duplicates Z: 40 15.864 1.885 0.466 0.415 0.846 0.641 CB 1.188 40 residues pruned to eliminate duplicates Z: 29 18.902 1.922 0.515 0.477 0.929 0.429 CB 1.352 29 residues pruned to eliminate duplicates Z: 24 16.372 1.897 0.645 0.397 0.870 0.522 CB 1.403 24 residues pruned to eliminate duplicates Z: 38 15.593 1.871 0.440 0.453 0.838 0.514 CB 1.191 38 residues pruned to eliminate duplicates Z: 39 18.183 1.939 0.357 0.457 0.895 0.474 CB 1.309 37 residues pruned to eliminate duplicates Z: 14 12.781 1.798 0.514 0.852 0.923 0.769 CB 1.043 14 residues pruned to eliminate duplicates Z: 9 6.271 1.902 0.660 0.597 0.875 0.500 CB 0.732 9 residues pruned to eliminate duplicates Z: 8 4.574 1.947 0.653 0.549 0.857 0.571 CB 0.597 8 residues pruned to eliminate duplicates Z: 11 5.098 1.885 0.512 0.490 0.800 0.500 CB 0.714 11 residues pruned to eliminate duplicates Z: 7 14.985 2.030 0.962 0.809 1.000 0.833 CB 1.173 7 residues pruned to eliminate duplicates Z: 12 11.828 1.780 0.710 0.559 0.818 0.636 CB 1.352 12 residues pruned to eliminate duplicates Z: 8 10.400 1.993 0.582 0.726 0.857 0.714 CB 1.187 8 residues pruned to eliminate duplicates Z: 13 12.558 1.940 0.582 0.764 1.000 0.500 CB 0.935 13 residues pruned to eliminate duplicates Z: 12 11.025 1.932 0.621 0.793 0.909 0.727 CB 0.903 12 residues pruned to eliminate duplicates Z: 17 20.928 1.836 1.008 0.813 1.000 0.688 CB 1.081 17 residues pruned to eliminate duplicates Z: 11 9.128 1.629 0.360 0.602 0.900 0.600 N 1.314 11 residues pruned to eliminate duplicates Z: 19 17.038 1.745 0.794 0.743 0.889 0.667 CB 1.161 19 residues pruned to eliminate duplicates Z: 16 11.127 1.625 0.712 0.672 0.800 0.600 CB 1.102 16 residues pruned to eliminate duplicates Z: 13 9.676 1.659 0.802 0.509 0.917 0.417 CB 1.011 13 residues pruned to eliminate duplicates Z: 6 5.375 1.448 0.435 0.585 1.000 0.800 N 1.066 6 residues pruned to eliminate duplicates Z: 7 4.436 1.381 1.284 0.421 0.667 0.333 CB 0.936 7 residues pruned to eliminate duplicates Z: 7 4.235 1.693 0.190 0.646 0.833 0.667 CB 0.898 7 residues pruned to eliminate duplicates Z: 22 12.482 1.866 0.437 0.506 0.857 0.381 CB 1.179 22 residues pruned to eliminate duplicates Z: 20 10.717 1.830 0.487 0.417 0.947 0.684 CB 1.039 20 residues pruned to eliminate duplicates Z: 15 6.620 1.683 0.310 0.461 0.857 0.429 CB 0.974 15 residues pruned to eliminate duplicates Z: 9 7.776 1.714 0.342 0.682 0.875 0.750 CB 1.155 9 residues pruned to eliminate duplicates Z: 19 19.254 1.981 0.528 0.648 0.944 0.889 CB 1.382 19 residues pruned to eliminate duplicates Z: 9 12.244 1.952 0.406 0.770 0.875 0.375 CB 1.420 9 residues pruned to eliminate duplicates Z: 19 13.298 1.905 0.441 0.653 0.833 0.500 CB 1.188 19 residues pruned to eliminate duplicates Z: 25 15.751 1.928 0.441 0.538 0.875 0.625 CB 1.274 25 residues pruned to eliminate duplicates Z: 14 11.172 1.971 0.398 0.705 0.846 0.615 CB 1.103 14 residues pruned to eliminate duplicates Z: 25 11.052 1.837 0.369 0.463 0.792 0.500 CB 1.176 25 residues pruned to eliminate duplicates Z: 31 12.773 1.743 0.464 0.411 0.800 0.533 CB 1.255 31 residues pruned to eliminate duplicates Z: 17 14.898 1.946 0.390 0.614 1.000 0.625 CB 1.235 17 residues pruned to eliminate duplicates Z: 18 11.798 1.894 0.488 0.545 0.882 0.529 CB 1.101 18 residues pruned to eliminate duplicates Z: 20 18.315 1.975 0.581 0.639 0.895 0.632 CB 1.320 20 residues pruned to eliminate duplicates 203 residues left after pruning, divided into chains as follows: A: 22 B: 22 C: 7 D: 17 E: 7 F: 47 G: 56 H: 25 CC for partial structure against native data = 30.27 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.505, Connect. = 0.743 for dens.mod. cycle 1 = 0.300, Contrast = 0.574, Connect. = 0.761 for dens.mod. cycle 2 = 0.300, Contrast = 0.666, Connect. = 0.784 for dens.mod. cycle 3 = 0.300, Contrast = 0.673, Connect. = 0.786 for dens.mod. cycle 4 = 0.300, Contrast = 0.679, Connect. = 0.787 for dens.mod. cycle 5 = 0.300, Contrast = 0.679, Connect. = 0.788 for dens.mod. cycle 6 = 0.300, Contrast = 0.680, Connect. = 0.789 for dens.mod. cycle 7 = 0.300, Contrast = 0.677, Connect. = 0.790 for dens.mod. cycle 8 = 0.300, Contrast = 0.676, Connect. = 0.791 for dens.mod. cycle 9 = 0.300, Contrast = 0.673, Connect. = 0.792 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1006 peaks > 0.5 sigma used to seed fragment search Space for about 431 unique residues taking solvent into account 271 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 19 27.526 1.861 0.790 0.914 1.000 0.944 CB 1.377 B: 9 16.013 1.899 0.479 0.830 1.000 1.000 CB 1.515 C: 20 11.442 1.884 0.291 0.482 0.842 0.421 CB 1.306 D: 18 23.836 1.829 0.677 0.911 1.000 0.941 CB 1.336 18 residues pruned to eliminate duplicates E: 6 5.752 1.789 0.741 0.334 0.800 0.400 CB 1.237 F: 21 20.067 1.791 0.606 0.858 0.950 0.750 CB 1.209 21 residues pruned to eliminate duplicates G: 17 30.968 1.918 1.027 0.915 1.000 0.875 CB 1.408 17 residues pruned to eliminate duplicates H: 11 18.436 1.941 0.685 0.885 0.900 0.900 N 1.431 9 residues pruned to eliminate duplicates I: 13 16.767 1.852 0.600 0.883 0.917 0.750 N 1.289 11 residues pruned to eliminate duplicates J: 22 24.558 1.842 0.573 0.903 0.952 0.619 CB 1.384 22 residues pruned to eliminate duplicates K: 18 12.907 1.823 0.564 0.388 0.941 0.529 CB 1.313 L: 6 6.637 1.759 0.693 0.872 1.000 0.800 CB 0.726 M: 12 10.947 1.736 0.619 0.413 1.000 0.455 O 1.286 10 residues pruned to eliminate duplicates N: 21 12.524 1.752 0.475 0.518 0.850 0.550 CB 1.253 18 residues pruned to eliminate duplicates O: 18 13.124 1.791 0.319 0.823 0.941 0.529 CB 1.082 13 residues pruned to eliminate duplicates P: 27 18.375 1.901 0.547 0.573 0.923 0.769 CB 1.238 27 residues pruned to eliminate duplicates Q: 7 7.400 1.878 0.422 0.521 0.833 0.667 CB 1.330 R: 12 15.551 1.847 0.596 0.836 1.000 0.727 N 1.191 12 residues pruned to eliminate duplicates S: 9 8.628 1.908 0.614 0.452 0.875 0.500 CB 1.190 9 residues pruned to eliminate duplicates T: 6 3.446 1.803 0.250 0.491 0.600 0.600 CB 1.149 U: 18 29.731 1.853 0.929 0.938 1.000 0.941 CB 1.403 17 residues pruned to eliminate duplicates V: 12 11.405 1.788 0.651 0.787 0.909 0.545 CB 0.996 12 residues pruned to eliminate duplicates W: 8 6.268 1.394 0.604 0.763 0.857 0.571 O 0.979 8 residues pruned to eliminate duplicates X: 23 21.522 1.797 0.483 0.875 0.955 0.909 CB 1.311 20 residues pruned to eliminate duplicates Y: 12 8.701 1.584 0.764 0.831 1.000 0.636 CB 0.705 11 residues pruned to eliminate duplicates Z: 23 26.618 1.825 0.660 0.900 0.955 0.864 CB 1.402 23 residues pruned to eliminate duplicates Z: 28 10.518 1.807 0.336 0.357 0.815 0.444 CB 1.201 26 residues pruned to eliminate duplicates Z: 12 4.924 1.712 0.141 0.353 0.818 0.545 CB 1.090 Z: 6 6.167 1.723 0.257 0.631 1.000 0.800 CB 1.126 Z: 21 26.198 1.810 0.908 0.850 0.950 0.600 CB 1.324 21 residues pruned to eliminate duplicates Z: 7 2.735 1.670 0.142 0.238 0.667 0.333 N 1.191 7 residues pruned to eliminate duplicates Z: 9 7.505 1.778 0.299 0.632 0.875 0.625 CB 1.159 Z: 30 13.821 1.843 0.400 0.425 0.862 0.483 CB 1.247 30 residues pruned to eliminate duplicates Z: 8 10.723 1.666 0.537 0.891 1.000 1.000 CB 1.138 7 residues pruned to eliminate duplicates Z: 12 12.851 1.644 0.667 0.872 0.909 0.727 CB 1.134 Z: 6 2.760 1.291 0.295 0.766 0.800 0.600 O 0.729 Z: 16 6.120 1.700 0.357 0.405 0.800 0.400 CB 0.946 Z: 8 4.542 1.609 0.289 0.587 0.857 0.143 CB 0.888 Z: 20 25.007 1.922 0.749 0.896 0.895 0.526 CB 1.366 20 residues pruned to eliminate duplicates Z: 8 7.882 1.753 0.593 0.504 0.714 0.571 O 1.488 8 residues pruned to eliminate duplicates Z: 17 24.213 1.905 0.972 0.891 1.000 0.625 CB 1.158 17 residues pruned to eliminate duplicates Z: 8 5.422 1.643 0.731 0.574 0.714 0.714 CB 0.939 9 1.899 1.573 0.281 0.283 0.500 0.250 CB 0.851 ? Z: 23 15.127 1.938 0.412 0.532 0.864 0.682 CB 1.322 15 residues pruned to eliminate duplicates Z: 8 10.118 1.538 1.031 0.695 1.000 0.571 CB 1.025 8 residues pruned to eliminate duplicates Z: 10 19.270 2.036 0.710 0.846 0.889 0.889 CB 1.543 10 residues pruned to eliminate duplicates Z: 6 3.855 1.799 0.207 0.408 1.000 0.600 CB 0.874 Z: 15 12.362 1.951 0.671 0.484 0.929 0.429 CB 1.109 15 residues pruned to eliminate duplicates Z: 11 5.128 1.784 0.352 0.408 0.700 0.600 CB 1.058 11 residues pruned to eliminate duplicates Z: 15 5.320 1.819 0.199 0.323 0.786 0.429 CB 1.009 15 residues pruned to eliminate duplicates Z: 19 20.450 1.844 0.527 0.875 0.944 0.889 CB 1.319 19 residues pruned to eliminate duplicates Z: 8 3.615 1.529 0.390 0.396 0.714 0.286 CB 1.005 Z: 17 25.755 1.892 0.736 0.881 1.000 0.750 CB 1.420 17 residues pruned to eliminate duplicates Z: 10 6.353 1.749 0.314 0.404 0.889 0.444 CB 1.147 9 residues pruned to eliminate duplicates Z: 6 6.453 1.645 0.276 0.751 1.000 0.600 CB 1.099 6 residues pruned to eliminate duplicates Z: 6 4.340 1.691 0.462 0.489 0.600 0.600 CB 1.323 6 residues pruned to eliminate duplicates Z: 9 6.217 1.407 0.902 0.722 1.000 0.625 CB 0.672 8 residues pruned to eliminate duplicates Z: 8 4.677 1.479 0.503 0.677 0.857 0.429 CB 0.788 8 residues pruned to eliminate duplicates Z: 9 11.763 1.648 0.750 0.900 0.875 0.750 CB 1.177 9 residues pruned to eliminate duplicates Z: 10 2.392 1.700 0.064 0.447 0.778 0.333 CB 0.598 Z: 7 3.131 1.597 0.222 0.364 0.667 0.333 CB 1.137 7 residues pruned to eliminate duplicates Z: 17 5.816 1.458 0.560 0.258 0.812 0.625 CB 1.037 6 residues pruned to eliminate duplicates Z: 11 7.821 1.718 0.168 0.530 0.900 0.600 CB 1.330 10 residues pruned to eliminate duplicates Z: 7 8.559 1.681 0.533 0.798 1.000 0.833 CB 1.045 7 residues pruned to eliminate duplicates Z: 7 4.088 1.596 0.468 0.452 0.667 0.333 CB 1.123 7 residues pruned to eliminate duplicates Z: 8 5.979 1.515 0.315 0.411 1.000 0.857 CB 1.246 Z: 7 7.957 1.833 0.788 0.631 1.000 0.833 CB 0.876 Z: 7 6.763 1.754 0.391 0.362 0.833 0.333 CB 1.575 Z: 41 20.563 1.908 0.406 0.511 0.925 0.550 CB 1.296 45 residues pruned to eliminate duplicates Z: 9 6.719 1.608 0.277 0.345 1.000 0.250 CB 1.368 7 residues pruned to eliminate duplicates Z: 7 5.300 1.597 0.478 0.751 1.000 0.667 CB 0.733 Z: 8 3.238 1.752 0.218 0.567 0.714 0.571 CB 0.752 8 residues pruned to eliminate duplicates Z: 25 15.674 1.905 0.401 0.503 0.917 0.500 CB 1.304 24 residues pruned to eliminate duplicates Z: 8 3.709 1.645 0.167 0.300 0.714 0.714 CB 1.278 Z: 17 27.009 1.888 0.871 0.905 1.000 0.812 CB 1.361 17 residues pruned to eliminate duplicates Z: 7 4.959 1.579 0.180 0.622 1.000 0.667 CB 0.969 Z: 23 21.861 1.813 0.730 0.857 0.909 0.864 CB 1.204 23 residues pruned to eliminate duplicates Z: 13 7.237 1.746 0.348 0.412 0.667 0.500 CB 1.461 13 residues pruned to eliminate duplicates Z: 15 24.782 1.935 0.987 0.897 0.929 0.786 CB 1.329 15 residues pruned to eliminate duplicates Z: 20 25.532 1.811 0.948 0.933 1.000 0.842 CB 1.159 20 residues pruned to eliminate duplicates Z: 10 7.052 1.632 0.044 0.830 1.000 0.667 CB 1.038 10 residues pruned to eliminate duplicates Z: 7 5.256 1.606 0.391 0.780 0.833 0.667 CB 0.900 7 residues pruned to eliminate duplicates Z: 6 6.026 1.727 0.384 0.589 0.800 0.800 N 1.294 6 residues pruned to eliminate duplicates Z: 14 20.801 1.996 0.735 0.736 0.923 0.615 CB 1.461 14 residues pruned to eliminate duplicates Z: 20 7.565 1.699 0.195 0.357 0.842 0.421 CB 1.184 16 residues pruned to eliminate duplicates Z: 10 5.436 1.460 0.376 0.757 0.889 0.667 CB 0.807 Z: 9 6.294 1.573 0.340 0.754 0.875 0.625 CB 0.962 9 residues pruned to eliminate duplicates Z: 24 13.912 1.851 0.345 0.421 0.913 0.565 CB 1.387 24 residues pruned to eliminate duplicates Z: 26 12.297 1.771 0.350 0.469 0.840 0.600 CB 1.264 26 residues pruned to eliminate duplicates 6 1.940 1.413 0.744 0.359 0.600 0.600 CB 0.683 ? Z: 8 2.894 1.381 0.505 0.365 0.857 0.429 N 0.710 Z: 10 6.241 1.680 0.308 0.730 0.889 0.444 CB 0.866 10 residues pruned to eliminate duplicates Z: 8 3.041 1.721 0.235 0.297 0.571 0.286 CB 1.188 8 residues pruned to eliminate duplicates Z: 6 2.518 1.418 0.256 0.627 0.800 0.600 CB 0.701 Z: 19 8.889 1.705 0.499 0.454 0.833 0.389 CB 1.031 19 residues pruned to eliminate duplicates Z: 6 2.665 1.327 0.320 0.277 0.800 0.400 CB 1.095 Z: 6 4.421 1.523 0.351 0.301 1.000 0.600 CB 1.200 Z: 9 7.903 1.657 0.700 0.872 1.000 1.000 CB 0.723 6 residues pruned to eliminate duplicates Z: 6 4.324 1.718 -0.185 0.738 1.000 0.600 N 1.115 Z: 6 4.011 1.805 0.235 0.548 0.800 0.600 CB 0.960 6 residues pruned to eliminate duplicates Z: 11 4.610 1.499 0.436 0.228 0.900 0.600 CB 1.034 Z: 7 3.423 1.435 0.598 0.314 0.833 0.667 CB 0.898 Z: 8 5.250 1.714 0.493 0.368 0.857 0.571 CB 1.042 8 residues pruned to eliminate duplicates Z: 7 5.141 1.542 0.044 0.684 1.000 0.833 CB 1.101 5 residues pruned to eliminate duplicates Z: 8 3.905 1.398 0.406 0.444 0.714 0.429 CB 1.114 Z: 7 3.258 1.515 0.472 0.294 0.833 0.667 CB 0.901 7 residues pruned to eliminate duplicates Z: 11 2.800 1.150 0.460 0.265 0.700 0.300 CB 0.986 Z: 7 4.328 1.548 0.619 0.528 0.667 0.667 CB 1.029 Z: 7 2.911 1.574 0.073 0.503 0.833 0.333 N 0.842 Z: 22 12.758 1.845 0.250 0.637 0.857 0.667 CB 1.239 13 residues pruned to eliminate duplicates Z: 7 3.385 1.469 0.247 0.403 0.667 0.333 N 1.253 Z: 7 3.006 1.243 0.237 0.435 1.000 0.167 N 0.853 Z: 6 8.001 1.608 0.774 0.813 1.000 1.000 CB 0.955 5 residues pruned to eliminate duplicates Z: 8 3.274 1.619 0.166 0.332 0.714 0.429 CB 1.104 Z: 14 6.732 1.704 0.427 0.365 0.769 0.308 CB 1.154 14 residues pruned to eliminate duplicates Z: 9 6.341 1.625 0.102 0.528 1.000 0.750 N 1.217 10 residues pruned to eliminate duplicates Z: 8 5.527 1.600 0.693 0.570 0.714 0.429 CB 1.009 6 residues pruned to eliminate duplicates Z: 6 3.917 1.709 0.472 0.850 1.000 0.800 CB 0.516 6 residues pruned to eliminate duplicates Z: 6 4.128 1.701 -0.007 0.563 1.000 0.800 CB 1.028 6 residues pruned to eliminate duplicates Z: 12 9.286 1.782 0.318 0.907 1.000 1.000 CB 0.848 15 residues pruned to eliminate duplicates Z: 9 4.286 1.687 0.350 0.456 0.750 0.750 CB 0.928 Z: 10 5.665 1.552 0.303 0.419 0.889 0.444 CB 1.142 Z: 19 9.593 1.876 0.341 0.434 0.833 0.500 CB 1.155 19 residues pruned to eliminate duplicates Z: 35 13.517 1.842 0.441 0.382 0.853 0.412 CB 1.161 35 residues pruned to eliminate duplicates Z: 9 5.105 1.574 0.360 0.488 0.750 0.500 CB 1.138 6 1.713 1.451 0.142 0.275 0.600 0.600 CB 0.995 ? Using tripeptides from previous cycle as seeds Z: 6 7.671 1.771 0.837 0.562 0.800 0.400 N 1.241 6 residues pruned to eliminate duplicates Z: 23 29.233 1.858 0.639 0.927 1.000 0.864 CB 1.433 23 residues pruned to eliminate duplicates Z: 16 24.729 1.873 0.742 0.808 1.000 0.667 CB 1.497 16 residues pruned to eliminate duplicates Z: 17 24.410 1.935 0.744 0.834 0.938 0.812 CB 1.446 17 residues pruned to eliminate duplicates Z: 17 24.396 1.975 0.767 0.769 0.938 0.625 CB 1.469 17 residues pruned to eliminate duplicates Z: 15 17.638 1.920 0.655 0.745 0.786 0.714 CB 1.516 15 residues pruned to eliminate duplicates Z: 15 13.435 1.923 0.590 0.645 0.786 0.571 CB 1.306 15 residues pruned to eliminate duplicates Z: 13 21.967 2.028 0.711 0.801 1.000 0.417 CB 1.405 13 residues pruned to eliminate duplicates Z: 20 26.083 1.930 0.974 0.843 0.842 0.526 CB 1.389 20 residues pruned to eliminate duplicates Z: 17 20.259 1.899 0.725 0.697 0.938 0.562 CB 1.378 17 residues pruned to eliminate duplicates Z: 13 21.386 2.025 0.845 0.852 0.917 0.750 CB 1.333 13 residues pruned to eliminate duplicates Z: 18 20.868 1.898 1.075 0.809 0.765 0.588 CB 1.284 18 residues pruned to eliminate duplicates Z: 13 24.984 2.037 0.842 0.902 1.000 0.500 CB 1.371 13 residues pruned to eliminate duplicates Z: 20 26.368 1.916 0.932 0.848 0.895 0.737 CB 1.355 20 residues pruned to eliminate duplicates Z: 24 21.800 1.825 0.985 0.726 0.826 0.696 CB 1.240 24 residues pruned to eliminate duplicates Z: 20 25.064 1.926 1.014 0.828 0.895 0.684 CB 1.247 20 residues pruned to eliminate duplicates Z: 20 25.822 1.954 0.853 0.828 0.947 0.737 CB 1.300 20 residues pruned to eliminate duplicates Z: 23 24.677 1.823 0.874 0.756 0.864 0.727 CB 1.419 23 residues pruned to eliminate duplicates Z: 21 25.862 1.883 0.838 0.838 0.900 0.750 CB 1.388 21 residues pruned to eliminate duplicates Z: 22 24.186 1.808 0.999 0.756 0.905 0.810 CB 1.285 22 residues pruned to eliminate duplicates 6 1.123 1.320 0.359 0.237 0.800 0.600 N 0.475 ? Z: 12 6.847 1.619 0.565 0.284 0.909 0.545 CB 1.143 12 residues pruned to eliminate duplicates Z: 8 6.594 1.704 0.792 0.426 0.714 0.429 CA 1.234 8 residues pruned to eliminate duplicates Z: 8 6.431 1.875 0.605 0.566 0.857 0.571 CB 0.884 8 residues pruned to eliminate duplicates Z: 11 3.854 1.813 0.576 0.379 0.800 0.400 CB 0.606 11 residues pruned to eliminate duplicates Z: 9 6.451 1.863 0.651 0.469 0.875 0.375 CB 0.874 9 residues pruned to eliminate duplicates Z: 15 10.473 1.759 0.703 0.801 0.929 0.714 CB 0.774 15 residues pruned to eliminate duplicates Z: 10 8.133 1.810 0.525 0.752 0.889 0.667 CB 0.883 10 residues pruned to eliminate duplicates Z: 9 6.864 1.872 0.690 0.780 0.750 0.625 CB 0.799 9 residues pruned to eliminate duplicates Z: 7 5.289 1.637 0.572 0.425 0.833 0.333 CB 1.089 7 residues pruned to eliminate duplicates Z: 8 9.201 1.910 0.755 0.733 0.857 0.571 CB 0.982 8 residues pruned to eliminate duplicates Z: 8 4.668 1.403 0.460 0.581 0.714 0.571 CB 1.115 8 residues pruned to eliminate duplicates Z: 11 6.137 1.578 0.575 0.460 0.700 0.300 N 1.162 Z: 12 17.611 1.587 0.929 0.872 1.000 0.727 CB 1.264 22 residues pruned to eliminate duplicates Z: 16 16.278 1.731 0.804 0.877 1.000 0.800 CB 0.978 15 residues pruned to eliminate duplicates Z: 9 10.377 1.549 0.908 0.831 0.750 0.500 CB 1.244 9 residues pruned to eliminate duplicates Z: 8 9.253 1.451 1.156 0.610 0.857 0.571 CB 1.176 8 residues pruned to eliminate duplicates Z: 7 7.499 1.577 0.568 0.641 1.000 0.667 CB 1.085 7 residues pruned to eliminate duplicates Z: 11 7.914 1.699 0.247 0.591 1.000 0.800 CB 1.082 11 residues pruned to eliminate duplicates Z: 13 5.693 1.676 0.366 0.371 0.750 0.417 CB 1.099 13 residues pruned to eliminate duplicates Z: 22 10.006 1.658 0.571 0.510 0.762 0.476 CB 1.089 16 residues pruned to eliminate duplicates Z: 8 11.021 1.676 0.477 0.850 1.000 0.857 O 1.246 7 residues pruned to eliminate duplicates Z: 9 15.393 1.592 1.020 0.855 1.000 0.875 O 1.249 9 residues pruned to eliminate duplicates 6 1.893 1.671 0.014 0.159 0.600 0.200 N 1.264 ? 6 1.896 1.431 0.172 0.131 0.800 0.200 N 1.001 ? Z: 7 4.618 1.473 0.270 0.405 1.000 0.667 N 1.113 7 residues pruned to eliminate duplicates Z: 11 9.106 1.793 0.332 0.498 0.900 0.500 CB 1.342 11 residues pruned to eliminate duplicates Z: 6 3.514 1.239 0.323 0.819 0.800 0.600 CB 0.908 3 residues pruned to eliminate duplicates Z: 7 7.999 1.305 1.087 0.839 1.000 0.333 CA 0.896 7 residues pruned to eliminate duplicates Z: 6 5.006 1.417 1.317 0.495 0.600 0.400 N 1.143 6 residues pruned to eliminate duplicates Z: 13 4.369 1.573 0.618 0.429 0.750 0.417 CB 0.711 13 residues pruned to eliminate duplicates Z: 9 4.833 1.689 0.576 0.598 0.625 0.500 CB 0.935 9 residues pruned to eliminate duplicates Z: 12 6.586 1.630 0.613 0.502 0.818 0.545 CB 0.921 12 residues pruned to eliminate duplicates Z: 8 4.777 1.561 1.175 0.534 0.714 0.429 CB 0.721 8 residues pruned to eliminate duplicates Z: 6 5.581 1.737 0.264 0.549 1.000 0.600 CB 1.084 6 residues pruned to eliminate duplicates Z: 12 6.058 1.631 0.174 0.483 0.909 0.364 CB 1.067 15 residues pruned to eliminate duplicates Z: 7 5.014 1.551 0.172 0.646 1.000 0.167 CB 0.983 7 residues pruned to eliminate duplicates Z: 22 14.435 1.802 0.497 0.502 0.905 0.381 CB 1.289 22 residues pruned to eliminate duplicates Z: 19 13.645 1.817 0.444 0.501 0.889 0.556 CB 1.378 21 residues pruned to eliminate duplicates Z: 6 3.274 1.580 0.100 0.245 1.000 0.400 O 1.131 6 residues pruned to eliminate duplicates Z: 17 16.272 1.863 0.477 0.462 1.000 0.688 CB 1.536 16 residues pruned to eliminate duplicates Z: 6 6.603 1.494 0.853 0.405 1.000 0.600 N 1.178 Z: 9 16.341 1.951 0.781 0.722 1.000 0.625 CB 1.361 9 residues pruned to eliminate duplicates Z: 21 10.606 1.749 0.554 0.423 0.750 0.400 CB 1.260 21 residues pruned to eliminate duplicates Z: 19 16.039 1.788 0.739 0.478 0.889 0.444 CB 1.399 24 residues pruned to eliminate duplicates Z: 11 12.302 1.656 0.655 0.802 1.000 0.600 CB 1.090 20 residues pruned to eliminate duplicates Z: 14 10.595 1.649 0.479 0.790 0.846 0.462 CB 1.104 14 residues pruned to eliminate duplicates Z: 18 12.968 1.808 0.437 0.498 0.882 0.588 N 1.374 18 residues pruned to eliminate duplicates Z: 10 6.193 1.815 0.317 0.562 0.667 0.222 CB 1.220 Z: 10 9.442 1.594 0.728 0.803 0.889 0.444 N 0.987 20 residues pruned to eliminate duplicates Z: 18 6.684 1.854 0.226 0.340 0.706 0.353 CB 1.203 Z: 6 7.864 1.922 0.976 0.766 0.800 0.400 CB 0.914 6 residues pruned to eliminate duplicates Z: 14 11.446 1.974 0.623 0.424 0.923 0.615 CB 1.161 18 residues pruned to eliminate duplicates Z: 7 6.715 1.918 0.594 0.374 0.833 0.333 CB 1.231 7 residues pruned to eliminate duplicates Z: 6 6.040 1.816 0.573 0.416 0.800 0.400 CB 1.290 6 residues pruned to eliminate duplicates Z: 15 10.601 1.979 0.689 0.413 0.786 0.571 CB 1.182 14 residues pruned to eliminate duplicates Z: 6 2.329 1.306 -0.172 0.420 1.000 0.800 CB 1.047 6 1.653 1.140 0.294 0.443 0.600 0.600 N 0.886 ? Z: 12 6.070 1.564 0.539 0.865 0.818 0.455 CB 0.681 Z: 12 9.650 1.701 0.752 0.814 0.818 0.455 CB 0.908 25 residues pruned to eliminate duplicates Z: 9 7.471 1.659 0.908 0.801 0.875 0.500 CB 0.733 9 residues pruned to eliminate duplicates Z: 12 10.129 1.707 0.510 0.848 0.909 0.818 CB 0.967 12 residues pruned to eliminate duplicates Z: 12 6.185 1.563 0.570 0.601 0.636 0.364 CB 1.085 12 residues pruned to eliminate duplicates Z: 8 5.900 1.741 0.526 0.531 0.857 0.286 CB 0.949 14 residues pruned to eliminate duplicates Z: 9 7.621 1.766 0.630 0.706 0.750 0.625 CB 1.034 9 residues pruned to eliminate duplicates Z: 8 6.737 1.693 0.792 0.520 0.857 0.571 CB 0.960 8 residues pruned to eliminate duplicates Z: 19 9.585 1.839 0.219 0.452 0.833 0.389 CB 1.270 19 residues pruned to eliminate duplicates Z: 18 9.356 1.865 0.243 0.449 0.824 0.471 CB 1.253 18 residues pruned to eliminate duplicates Z: 39 15.321 1.852 0.322 0.492 0.842 0.526 CB 1.215 39 residues pruned to eliminate duplicates Z: 10 4.392 1.631 0.435 0.363 0.667 0.222 N 1.087 10 residues pruned to eliminate duplicates Z: 6 7.642 1.852 0.312 0.476 1.000 0.000 CB 1.442 6 residues pruned to eliminate duplicates Z: 24 15.165 1.894 0.370 0.573 0.913 0.565 CB 1.244 24 residues pruned to eliminate duplicates Z: 44 18.816 1.864 0.481 0.448 0.884 0.535 CB 1.241 44 residues pruned to eliminate duplicates Z: 18 13.001 1.828 0.386 0.458 0.941 0.647 CB 1.380 18 residues pruned to eliminate duplicates Z: 27 18.481 1.874 0.517 0.559 0.923 0.615 CB 1.304 27 residues pruned to eliminate duplicates Z: 22 16.672 1.953 0.420 0.541 0.905 0.714 CB 1.392 22 residues pruned to eliminate duplicates Z: 34 16.616 1.918 0.497 0.540 0.848 0.667 CB 1.141 34 residues pruned to eliminate duplicates Z: 19 13.573 1.823 0.447 0.556 0.889 0.722 CB 1.292 19 residues pruned to eliminate duplicates Z: 30 16.957 1.882 0.445 0.537 0.862 0.552 CB 1.295 30 residues pruned to eliminate duplicates Z: 18 8.255 1.828 0.212 0.360 0.824 0.294 CB 1.276 18 residues pruned to eliminate duplicates Z: 18 13.846 1.891 0.389 0.570 1.000 0.529 CB 1.194 18 residues pruned to eliminate duplicates Z: 17 8.783 1.927 0.295 0.346 0.812 0.562 CB 1.280 17 residues pruned to eliminate duplicates Z: 24 13.822 1.807 0.467 0.510 0.826 0.652 CB 1.303 24 residues pruned to eliminate duplicates Z: 32 17.766 1.888 0.490 0.520 0.903 0.548 CB 1.231 32 residues pruned to eliminate duplicates Z: 19 15.794 1.882 0.584 0.539 0.889 0.611 CB 1.352 19 residues pruned to eliminate duplicates Z: 43 18.291 1.862 0.484 0.399 0.857 0.476 CB 1.325 43 residues pruned to eliminate duplicates Z: 28 15.948 1.930 0.536 0.452 0.852 0.519 CB 1.277 28 residues pruned to eliminate duplicates Z: 31 17.610 1.930 0.477 0.529 0.900 0.600 CB 1.218 31 residues pruned to eliminate duplicates Z: 16 8.601 1.902 0.600 0.366 0.733 0.400 CB 1.149 16 residues pruned to eliminate duplicates Z: 15 14.114 1.950 0.743 0.474 0.929 0.429 CB 1.227 15 residues pruned to eliminate duplicates Z: 31 15.124 1.870 0.468 0.391 0.867 0.500 CB 1.302 31 residues pruned to eliminate duplicates Z: 27 14.614 1.932 0.563 0.445 0.846 0.615 CB 1.187 27 residues pruned to eliminate duplicates Z: 24 15.078 1.934 0.348 0.414 1.000 0.304 CB 1.320 24 residues pruned to eliminate duplicates Z: 12 14.200 2.032 0.463 0.558 0.909 0.364 CB 1.497 12 residues pruned to eliminate duplicates Z: 39 21.539 1.933 0.504 0.522 0.895 0.579 CB 1.314 39 residues pruned to eliminate duplicates Z: 47 17.652 1.873 0.351 0.427 0.870 0.500 CB 1.276 47 residues pruned to eliminate duplicates Z: 47 20.142 1.859 0.433 0.442 0.891 0.457 CB 1.328 46 residues pruned to eliminate duplicates Z: 6 5.951 1.445 0.672 0.462 1.000 1.000 O 1.144 6 residues pruned to eliminate duplicates Z: 45 20.507 1.887 0.478 0.500 0.864 0.545 CB 1.283 45 residues pruned to eliminate duplicates Z: 21 10.720 1.799 0.363 0.415 0.900 0.550 CB 1.187 18 residues pruned to eliminate duplicates Z: 10 6.518 1.542 0.568 0.848 1.000 1.000 CB 0.667 10 residues pruned to eliminate duplicates Z: 6 4.371 1.580 0.083 0.720 0.800 0.800 CB 1.171 6 residues pruned to eliminate duplicates Z: 9 4.652 1.561 0.522 0.558 0.875 0.500 CB 0.748 9 residues pruned to eliminate duplicates Z: 9 6.336 1.588 0.508 0.764 0.875 0.750 CB 0.846 9 residues pruned to eliminate duplicates Z: 18 10.751 1.776 0.551 0.574 0.765 0.529 CB 1.153 18 residues pruned to eliminate duplicates Z: 17 11.838 1.828 0.545 0.665 0.812 0.688 CB 1.107 17 residues pruned to eliminate duplicates Z: 14 11.198 1.947 -0.029 0.734 0.923 0.769 CB 1.443 14 residues pruned to eliminate duplicates Z: 10 13.865 2.009 0.222 0.820 0.889 0.889 N 1.603 10 residues pruned to eliminate duplicates Z: 13 14.474 1.945 0.509 0.728 0.750 0.667 N 1.546 13 residues pruned to eliminate duplicates Z: 23 16.987 1.842 0.483 0.661 0.864 0.545 CB 1.323 24 residues pruned to eliminate duplicates Z: 12 17.226 1.942 0.760 0.825 0.909 0.636 CB 1.262 12 residues pruned to eliminate duplicates Z: 21 16.498 1.905 0.304 0.637 0.950 0.650 CB 1.375 21 residues pruned to eliminate duplicates Z: 11 15.303 2.028 0.444 0.828 0.800 0.800 N 1.556 11 residues pruned to eliminate duplicates Z: 14 15.061 1.970 0.637 0.743 0.769 0.538 CB 1.355 14 residues pruned to eliminate duplicates Z: 19 15.897 1.963 0.352 0.676 0.944 0.722 CB 1.271 19 residues pruned to eliminate duplicates Z: 18 17.060 1.858 0.528 0.824 1.000 0.647 CB 1.101 18 residues pruned to eliminate duplicates Z: 21 14.094 1.910 0.400 0.555 0.900 0.600 CB 1.241 21 residues pruned to eliminate duplicates Z: 8 6.989 1.877 0.136 0.523 0.857 0.429 CB 1.412 8 residues pruned to eliminate duplicates Z: 19 19.560 1.923 0.606 0.627 0.944 0.556 CB 1.402 19 residues pruned to eliminate duplicates Z: 6 6.627 1.788 0.494 0.277 1.000 0.400 CA 1.427 6 residues pruned to eliminate duplicates Z: 17 10.375 1.863 0.453 0.533 0.812 0.500 CB 1.142 17 residues pruned to eliminate duplicates Z: 19 15.337 1.962 0.225 0.669 0.944 0.611 CB 1.361 19 residues pruned to eliminate duplicates 221 residues left after pruning, divided into chains as follows: A: 9 B: 8 C: 7 D: 23 E: 20 F: 18 G: 30 H: 13 I: 22 J: 45 K: 26 CC for partial structure against native data = 29.99 % ------------------------------------------------------------------------------ Global autotracing cycle 5 = 0.300, Contrast = 0.508, Connect. = 0.746 for dens.mod. cycle 1 = 0.300, Contrast = 0.576, Connect. = 0.759 for dens.mod. cycle 2 = 0.300, Contrast = 0.662, Connect. = 0.782 for dens.mod. cycle 3 = 0.300, Contrast = 0.667, Connect. = 0.784 for dens.mod. cycle 4 = 0.300, Contrast = 0.672, Connect. = 0.785 for dens.mod. cycle 5 = 0.300, Contrast = 0.673, Connect. = 0.787 for dens.mod. cycle 6 = 0.300, Contrast = 0.673, Connect. = 0.788 for dens.mod. cycle 7 = 0.300, Contrast = 0.672, Connect. = 0.789 for dens.mod. cycle 8 = 0.300, Contrast = 0.670, Connect. = 0.790 for dens.mod. cycle 9 = 0.300, Contrast = 0.669, Connect. = 0.791 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 996 peaks > 0.5 sigma used to seed fragment search Space for about 431 unique residues taking solvent into account 275 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 19.809 1.877 0.552 0.883 0.938 0.750 CB 1.311 B: 10 4.586 1.731 0.147 0.471 0.889 0.333 N 0.892 C: 11 12.914 1.959 0.427 0.768 0.900 0.900 CB 1.279 D: 11 9.800 1.850 0.518 0.379 0.800 0.700 CB 1.569 E: 24 27.042 1.764 0.714 0.928 0.957 0.913 CB 1.365 17 residues pruned to eliminate duplicates F: 12 8.362 1.783 0.378 0.523 0.818 0.636 CB 1.227 G: 10 9.934 1.890 0.407 0.412 0.889 0.667 O 1.536 11 residues pruned to eliminate duplicates H: 20 20.082 1.798 0.717 0.875 0.947 0.684 CB 1.145 20 residues pruned to eliminate duplicates I: 11 17.656 2.016 0.545 0.816 0.900 0.800 CA 1.513 10 residues pruned to eliminate duplicates J: 8 10.790 1.652 0.699 0.819 1.000 0.714 CB 1.101 K: 10 8.135 1.788 0.485 0.411 0.778 0.556 CB 1.443 8 residues pruned to eliminate duplicates L: 22 14.403 1.831 0.605 0.569 0.857 0.571 CB 1.166 10 residues pruned to eliminate duplicates M: 8 10.389 1.627 0.514 0.819 1.000 0.857 CB 1.208 8 residues pruned to eliminate duplicates N: 18 25.967 1.858 0.720 0.897 1.000 0.824 CB 1.411 18 residues pruned to eliminate duplicates O: 19 14.422 1.782 0.496 0.735 0.833 0.611 CB 1.239 13 residues pruned to eliminate duplicates P: 10 6.212 1.632 0.305 0.616 0.889 0.556 CB 0.980 10 residues pruned to eliminate duplicates Q: 9 6.542 1.605 0.749 0.520 0.750 0.625 CB 1.078 R: 10 4.796 1.719 0.543 0.266 0.778 0.333 O 1.012 10 residues pruned to eliminate duplicates S: 16 9.293 1.879 0.321 0.419 0.933 0.533 CB 1.127 T: 9 4.751 1.676 0.176 0.588 0.875 0.500 CB 0.895 U: 7 5.696 1.682 0.352 0.534 0.833 0.833 N 1.188 V: 18 21.744 1.826 0.563 0.925 1.000 0.765 CB 1.297 18 residues pruned to eliminate duplicates W: 19 22.548 1.777 0.594 0.905 1.000 0.944 CB 1.335 19 residues pruned to eliminate duplicates X: 23 7.533 1.803 0.279 0.326 0.773 0.364 CB 1.091 23 residues pruned to eliminate duplicates Y: 7 9.590 1.785 0.545 0.884 1.000 1.000 CB 1.026 Z: 6 3.156 1.852 0.212 0.710 0.800 0.800 CB 0.650 Z: 16 7.329 1.788 0.109 0.497 0.867 0.467 CB 1.104 12 residues pruned to eliminate duplicates Z: 14 14.334 1.822 0.462 0.681 0.923 0.769 CB 1.369 14 residues pruned to eliminate duplicates Z: 18 25.931 1.902 0.645 0.926 1.000 0.882 CB 1.410 19 residues pruned to eliminate duplicates Z: 15 9.448 1.740 0.549 0.455 0.786 0.357 CB 1.249 11 residues pruned to eliminate duplicates Z: 7 10.676 1.771 0.861 0.682 0.833 0.667 CB 1.343 Z: 7 8.359 1.648 0.356 0.763 1.000 0.833 CB 1.209 Z: 21 23.467 1.812 0.445 0.922 0.950 0.850 CB 1.483 21 residues pruned to eliminate duplicates Z: 13 6.460 1.653 0.202 0.362 0.833 0.583 O 1.306 13 residues pruned to eliminate duplicates Z: 8 8.013 1.531 0.602 0.753 0.857 0.286 CB 1.150 8 residues pruned to eliminate duplicates Z: 20 23.724 1.865 0.678 0.848 0.947 0.737 CB 1.362 20 residues pruned to eliminate duplicates Z: 18 17.084 1.871 0.555 0.787 0.765 0.706 N 1.446 18 residues pruned to eliminate duplicates Z: 7 7.954 1.599 0.789 0.600 1.000 0.167 O 1.032 7 residues pruned to eliminate duplicates Z: 16 8.458 1.661 0.600 0.302 0.800 0.400 CB 1.281 16 residues pruned to eliminate duplicates Z: 6 7.598 1.778 0.531 0.731 1.000 0.800 CB 1.014 6 residues pruned to eliminate duplicates Z: 7 4.699 1.920 0.476 0.859 1.000 0.833 CB 0.498 Z: 6 3.118 1.444 0.028 0.730 0.800 0.600 CB 0.955 Z: 20 9.534 1.887 0.211 0.504 0.842 0.632 CB 1.133 22 residues pruned to eliminate duplicates Z: 7 3.626 1.882 -0.229 0.428 0.833 0.500 N 1.319 Z: 13 5.360 1.690 0.264 0.404 0.667 0.333 CB 1.202 Z: 20 23.711 1.861 0.781 0.835 0.947 0.842 CB 1.297 20 residues pruned to eliminate duplicates Z: 6 7.913 1.425 0.611 0.653 1.000 0.600 CA 1.337 Z: 6 6.921 1.925 0.473 0.553 0.800 0.800 CB 1.295 6 residues pruned to eliminate duplicates Z: 13 16.584 1.968 0.515 0.724 0.917 0.667 CB 1.431 13 residues pruned to eliminate duplicates Z: 18 18.110 1.794 0.635 0.822 0.941 0.647 CB 1.204 19 residues pruned to eliminate duplicates Z: 6 3.421 1.657 0.180 0.351 0.800 0.400 CB 1.148 Z: 8 9.540 1.642 0.572 0.838 1.000 0.714 O 1.044 8 residues pruned to eliminate duplicates Z: 9 6.674 1.762 0.091 0.817 1.000 0.625 CB 0.931 Z: 9 9.082 1.792 0.804 0.878 1.000 0.750 CB 0.721 7 residues pruned to eliminate duplicates Z: 16 22.634 1.972 0.451 0.859 0.933 0.800 CB 1.610 16 residues pruned to eliminate duplicates 6 1.988 1.765 -0.164 0.269 0.800 0.200 CB 0.979 ? Z: 14 9.437 1.980 0.368 0.424 0.923 0.538 CB 1.133 15 residues pruned to eliminate duplicates Z: 6 3.726 1.633 0.181 0.558 0.600 0.400 O 1.361 Z: 10 7.315 1.584 0.254 0.726 0.778 0.556 CB 1.288 10 residues pruned to eliminate duplicates Z: 31 15.927 1.894 0.447 0.444 0.900 0.633 CB 1.248 31 residues pruned to eliminate duplicates Z: 9 3.849 1.731 0.073 0.573 0.750 0.625 CB 0.911 Z: 10 5.277 1.526 0.768 0.756 0.778 0.667 CB 0.667 Z: 18 16.230 1.990 0.569 0.605 0.882 0.353 CB 1.293 11 residues pruned to eliminate duplicates Z: 9 5.111 1.868 0.225 0.575 0.750 0.375 CB 0.979 9 residues pruned to eliminate duplicates Z: 7 4.624 1.698 0.041 0.695 0.833 0.667 CB 1.073 6 residues pruned to eliminate duplicates Z: 14 12.553 1.810 0.722 0.625 0.846 0.538 CB 1.174 14 residues pruned to eliminate duplicates Z: 9 4.083 1.663 0.342 0.503 1.000 0.500 CB 0.644 8 residues pruned to eliminate duplicates Z: 22 18.550 1.939 0.703 0.602 0.905 0.619 CB 1.230 22 residues pruned to eliminate duplicates Z: 14 12.185 1.880 0.465 0.543 0.923 0.308 CB 1.275 14 residues pruned to eliminate duplicates Z: 8 5.994 1.715 0.885 0.417 0.714 0.286 N 1.069 Z: 7 3.853 1.756 0.355 0.526 0.833 0.667 CB 0.773 Z: 8 3.249 1.505 0.059 0.434 1.000 0.714 CB 0.825 Z: 6 7.909 1.793 0.549 0.709 0.800 0.600 CB 1.317 6 residues pruned to eliminate duplicates Z: 21 11.473 1.790 0.512 0.500 0.800 0.600 CB 1.185 21 residues pruned to eliminate duplicates Z: 7 7.830 1.585 0.499 0.805 1.000 0.833 CB 1.031 Z: 7 2.969 1.430 0.159 0.387 0.667 0.333 O 1.238 Z: 39 16.105 1.839 0.479 0.431 0.868 0.474 CB 1.187 45 residues pruned to eliminate duplicates Z: 11 4.550 1.440 0.266 0.484 0.900 0.500 CB 0.891 6 residues pruned to eliminate duplicates Z: 6 4.277 1.655 0.434 0.805 1.000 1.000 CB 0.618 4 residues pruned to eliminate duplicates Z: 14 7.973 1.690 0.429 0.404 0.846 0.538 CB 1.198 Z: 10 7.876 1.446 0.486 0.791 1.000 0.667 CB 0.947 7 residues pruned to eliminate duplicates Z: 7 7.804 1.714 0.105 0.690 1.000 0.500 CA 1.414 7 residues pruned to eliminate duplicates Z: 7 3.827 1.780 0.223 0.282 0.833 0.667 CB 1.102 7 residues pruned to eliminate duplicates Z: 7 5.195 1.684 0.432 0.422 0.833 0.667 N 1.145 5 residues pruned to eliminate duplicates Z: 8 8.061 1.560 0.520 0.558 1.000 0.571 CB 1.214 8 residues pruned to eliminate duplicates Z: 15 5.997 1.760 0.410 0.228 0.857 0.286 CB 1.035 15 residues pruned to eliminate duplicates Z: 12 4.564 1.500 0.535 0.541 0.818 0.364 CB 0.701 Z: 16 17.668 1.928 0.606 0.657 0.933 0.400 N 1.364 16 residues pruned to eliminate duplicates Z: 15 5.566 1.433 0.414 0.280 0.857 0.571 CB 1.098 6 1.749 1.447 0.225 0.414 1.000 0.600 CB 0.483 ? Z: 7 7.059 1.712 0.868 0.622 0.833 0.333 CB 0.963 7 residues pruned to eliminate duplicates Z: 19 25.315 1.805 0.707 0.913 0.944 0.889 CB 1.451 19 residues pruned to eliminate duplicates Z: 6 5.485 1.926 0.215 0.152 1.000 0.200 CB 1.607 Z: 6 2.126 1.415 0.812 0.100 0.600 0.400 N 1.030 Z: 7 3.047 1.609 0.437 0.722 0.667 0.667 CB 0.660 7 residues pruned to eliminate duplicates Z: 19 11.064 1.914 0.339 0.487 0.833 0.722 CB 1.237 27 residues pruned to eliminate duplicates Z: 11 6.291 1.612 0.283 0.378 0.800 0.400 CB 1.370 Z: 26 12.223 1.867 0.456 0.478 0.880 0.640 CB 1.045 26 residues pruned to eliminate duplicates Z: 7 5.796 1.686 0.033 0.597 1.000 0.667 N 1.239 7 residues pruned to eliminate duplicates Z: 22 23.838 1.667 1.065 0.905 0.905 0.762 CB 1.189 22 residues pruned to eliminate duplicates Z: 10 3.540 1.687 0.397 0.203 0.556 0.222 CB 1.282 Z: 16 7.172 1.638 0.499 0.443 0.867 0.533 CB 0.923 9 residues pruned to eliminate duplicates Z: 6 7.720 1.763 0.600 0.665 1.000 0.600 CB 1.050 6 residues pruned to eliminate duplicates 6 1.912 1.532 0.331 0.707 0.800 0.800 CB 0.434 ? Z: 6 3.808 1.553 0.223 0.525 1.000 0.600 CB 0.875 Z: 21 10.802 1.906 0.391 0.501 0.750 0.650 CB 1.214 21 residues pruned to eliminate duplicates Z: 9 4.134 1.408 0.265 0.753 0.875 0.625 CB 0.748 9 residues pruned to eliminate duplicates Z: 8 4.376 1.314 0.316 0.472 1.000 0.429 N 0.984 Z: 6 2.958 1.061 0.860 0.545 0.800 0.600 CB 0.802 Z: 13 9.846 1.658 0.449 0.473 0.917 0.500 CB 1.326 11 residues pruned to eliminate duplicates Z: 8 10.499 1.406 0.995 0.813 0.857 0.286 O 1.257 6 residues pruned to eliminate duplicates Z: 8 8.217 1.850 0.629 0.571 0.857 0.429 CB 1.122 8 residues pruned to eliminate duplicates Z: 7 4.596 1.760 0.016 0.503 0.833 0.500 CB 1.255 Z: 15 4.185 1.484 0.462 0.423 0.786 0.429 CB 0.710 Z: 8 11.495 1.858 0.559 0.666 1.000 0.571 CB 1.286 Z: 8 9.576 1.692 0.593 0.737 0.857 0.714 N 1.266 5 residues pruned to eliminate duplicates Z: 11 7.428 1.425 0.425 0.897 1.000 0.900 CB 0.828 10 residues pruned to eliminate duplicates Z: 9 5.077 1.655 0.253 0.411 0.875 0.500 CB 1.086 7 residues pruned to eliminate duplicates Z: 6 3.110 1.355 0.357 0.448 1.000 0.600 CB 0.797 Z: 6 4.838 1.478 0.422 0.586 0.800 0.600 CB 1.184 6 residues pruned to eliminate duplicates Z: 11 7.265 1.659 0.351 0.510 0.900 0.700 O 1.128 11 residues pruned to eliminate duplicates Z: 10 3.498 1.563 0.154 0.254 0.778 0.333 CB 1.102 Z: 7 3.772 1.411 -0.007 0.713 0.833 0.667 CB 1.087 8 residues pruned to eliminate duplicates Z: 9 3.303 1.539 0.317 0.219 0.750 0.500 N 1.069 Z: 6 3.621 1.750 0.088 0.314 0.800 0.400 N 1.306 6 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 3.488 1.387 0.701 0.270 0.667 0.333 CA 1.177 Z: 8 3.309 1.162 0.283 0.515 1.000 0.714 CB 0.826 8 residues pruned to eliminate duplicates 6 1.011 1.354 0.086 0.100 0.800 0.400 CB 0.641 ? Z: 7 3.475 1.472 0.377 0.280 0.667 0.333 CB 1.346 7 residues pruned to eliminate duplicates Z: 7 2.263 1.236 -0.087 0.446 1.000 0.333 C 0.865 Z: 19 24.433 1.844 0.573 0.887 1.000 0.722 CB 1.432 19 residues pruned to eliminate duplicates Z: 21 26.601 1.842 0.645 0.900 0.950 0.900 CB 1.476 22 residues pruned to eliminate duplicates Z: 23 25.158 1.783 0.652 0.895 1.000 0.864 CB 1.305 22 residues pruned to eliminate duplicates Z: 23 24.627 1.808 0.543 0.909 1.000 0.864 CB 1.336 23 residues pruned to eliminate duplicates Z: 15 18.581 1.980 0.495 0.686 0.857 0.786 N 1.650 15 residues pruned to eliminate duplicates Z: 14 21.092 2.014 0.557 0.774 0.923 0.923 N 1.586 14 residues pruned to eliminate duplicates Z: 18 18.925 1.836 0.619 0.714 0.824 0.647 N 1.544 18 residues pruned to eliminate duplicates Z: 14 19.729 2.003 0.431 0.838 0.923 0.769 N 1.546 14 residues pruned to eliminate duplicates Z: 15 17.785 1.979 0.511 0.690 0.929 0.643 CB 1.438 15 residues pruned to eliminate duplicates Z: 17 21.736 1.928 0.783 0.823 0.875 0.688 CB 1.365 17 residues pruned to eliminate duplicates Z: 15 21.157 2.025 0.599 0.856 0.929 0.714 CB 1.387 15 residues pruned to eliminate duplicates Z: 17 19.793 1.932 0.605 0.770 0.938 0.562 N 1.340 17 residues pruned to eliminate duplicates Z: 12 25.177 2.107 0.558 0.905 1.000 0.909 N 1.646 12 residues pruned to eliminate duplicates Z: 20 15.836 1.841 0.575 0.735 0.789 0.579 CB 1.285 20 residues pruned to eliminate duplicates Z: 20 22.464 1.829 0.576 0.860 0.895 0.789 N 1.470 20 residues pruned to eliminate duplicates Z: 14 28.831 1.924 0.913 0.900 1.000 0.923 CB 1.551 14 residues pruned to eliminate duplicates Z: 19 30.428 1.946 0.824 0.879 1.000 0.722 CB 1.465 19 residues pruned to eliminate duplicates Z: 20 20.637 1.822 0.690 0.823 0.895 0.632 CB 1.299 20 residues pruned to eliminate duplicates Z: 10 6.049 1.371 0.408 0.525 0.889 0.556 CA 1.147 10 residues pruned to eliminate duplicates Z: 7 4.937 1.375 0.926 0.720 0.667 0.667 N 0.936 7 residues pruned to eliminate duplicates 7 1.731 1.163 0.869 0.531 0.667 0.333 CB 0.473 ? Z: 9 5.547 1.870 0.490 0.540 0.875 0.625 CB 0.774 4 residues pruned to eliminate duplicates Z: 12 13.163 1.884 0.267 0.889 1.000 1.000 CB 1.197 12 residues pruned to eliminate duplicates Z: 16 15.131 1.610 0.648 0.906 0.933 0.733 CB 1.122 14 residues pruned to eliminate duplicates Z: 18 14.673 1.626 0.312 0.871 1.000 0.824 CB 1.217 16 residues pruned to eliminate duplicates Z: 14 10.726 1.776 0.138 0.906 1.000 0.923 CB 1.048 14 residues pruned to eliminate duplicates Z: 13 13.219 1.823 0.533 0.834 1.000 0.833 CB 1.023 13 residues pruned to eliminate duplicates Z: 8 5.976 1.811 0.174 0.624 1.000 0.857 CB 0.946 8 residues pruned to eliminate duplicates Z: 7 8.082 1.811 0.538 0.485 0.833 0.500 CB 1.442 7 residues pruned to eliminate duplicates Z: 9 6.880 1.699 0.547 0.613 0.750 0.500 CB 1.108 9 residues pruned to eliminate duplicates Z: 7 3.125 1.687 0.007 0.260 0.833 0.333 CB 1.186 7 residues pruned to eliminate duplicates Z: 12 5.964 1.441 0.665 0.460 0.727 0.455 CB 1.074 12 residues pruned to eliminate duplicates Z: 13 7.659 1.552 0.800 0.442 0.667 0.417 N 1.260 13 residues pruned to eliminate duplicates Z: 12 6.477 1.531 0.745 0.488 0.636 0.455 N 1.163 12 residues pruned to eliminate duplicates Z: 11 10.130 1.575 0.622 0.604 0.900 0.500 CB 1.262 16 residues pruned to eliminate duplicates Z: 10 11.854 1.519 0.960 0.816 0.889 0.444 CB 1.134 10 residues pruned to eliminate duplicates Z: 12 8.755 1.560 0.893 0.730 0.636 0.636 CB 1.142 12 residues pruned to eliminate duplicates Z: 20 9.769 1.575 0.470 0.577 0.842 0.368 CB 1.068 17 residues pruned to eliminate duplicates Z: 6 3.104 1.631 0.544 0.333 0.800 0.400 CB 0.827 6 residues pruned to eliminate duplicates Z: 7 3.915 1.268 0.543 0.506 0.833 0.500 CB 0.974 Z: 6 6.536 1.333 0.817 0.805 1.000 0.400 CB 0.925 7 residues pruned to eliminate duplicates Z: 7 4.106 1.173 0.571 0.820 1.000 0.500 CB 0.689 6 residues pruned to eliminate duplicates Z: 15 7.284 1.462 0.372 0.737 0.857 0.571 CB 0.915 17 residues pruned to eliminate duplicates Z: 7 4.448 1.480 0.373 0.733 1.000 0.500 CB 0.725 7 residues pruned to eliminate duplicates Z: 6 2.924 1.511 0.044 0.665 0.800 0.600 CB 0.889 6 residues pruned to eliminate duplicates Z: 20 11.951 1.680 0.504 0.428 0.895 0.474 CB 1.308 24 residues pruned to eliminate duplicates Z: 6 5.120 1.601 0.006 0.771 1.000 0.200 CB 1.119 6 residues pruned to eliminate duplicates Z: 23 8.293 1.601 0.350 0.262 0.864 0.318 CB 1.242 23 residues pruned to eliminate duplicates Z: 22 13.391 1.694 0.395 0.526 0.905 0.381 CB 1.332 22 residues pruned to eliminate duplicates Z: 14 8.539 1.749 0.337 0.325 0.846 0.462 CB 1.451 14 residues pruned to eliminate duplicates Z: 9 5.289 1.706 0.191 0.484 0.875 0.500 CB 1.069 Z: 6 3.421 1.264 0.682 0.448 1.000 1.000 N 0.760 Z: 6 5.880 1.727 0.831 0.248 0.800 0.600 CB 1.390 Z: 13 12.135 1.771 0.538 0.620 0.917 0.583 CB 1.253 13 residues pruned to eliminate duplicates Z: 31 17.296 1.873 0.366 0.498 0.867 0.500 CB 1.428 45 residues pruned to eliminate duplicates Z: 10 7.530 1.622 0.619 0.702 0.778 0.333 CB 1.022 10 residues pruned to eliminate duplicates Z: 31 17.264 1.850 0.420 0.475 0.933 0.467 CB 1.318 31 residues pruned to eliminate duplicates Z: 13 8.839 1.629 0.312 0.791 1.000 0.500 CB 0.925 13 residues pruned to eliminate duplicates Z: 21 10.564 1.760 0.465 0.441 0.800 0.500 CB 1.216 21 residues pruned to eliminate duplicates Z: 16 7.349 1.765 0.439 0.378 0.667 0.333 CB 1.276 16 residues pruned to eliminate duplicates Z: 13 5.941 1.781 0.168 0.354 0.750 0.500 CB 1.287 13 residues pruned to eliminate duplicates Z: 6 6.747 1.611 0.355 0.672 1.000 0.600 CB 1.179 6 residues pruned to eliminate duplicates Z: 15 10.026 1.889 0.630 0.454 0.786 0.500 CB 1.160 15 residues pruned to eliminate duplicates Z: 8 7.260 1.911 0.598 0.412 0.857 0.429 CB 1.150 8 residues pruned to eliminate duplicates Z: 16 10.380 1.914 0.505 0.464 0.800 0.533 CB 1.206 16 residues pruned to eliminate duplicates Z: 14 5.882 1.730 0.417 0.279 0.846 0.385 CB 1.010 14 residues pruned to eliminate duplicates Z: 16 12.664 1.923 0.617 0.457 0.933 0.467 CB 1.176 16 residues pruned to eliminate duplicates Z: 16 9.671 1.911 0.555 0.387 0.800 0.533 CB 1.184 16 residues pruned to eliminate duplicates Z: 16 12.837 1.897 0.718 0.444 0.933 0.467 CB 1.155 16 residues pruned to eliminate duplicates Z: 15 10.039 1.935 0.512 0.411 0.857 0.429 CB 1.175 15 residues pruned to eliminate duplicates Z: 32 14.690 1.812 0.479 0.457 0.839 0.419 CB 1.226 30 residues pruned to eliminate duplicates Z: 13 6.644 1.483 0.636 0.762 0.833 0.583 CB 0.752 13 residues pruned to eliminate duplicates Z: 8 5.854 1.501 0.995 0.699 0.714 0.429 CB 0.863 Z: 9 6.289 1.513 0.775 0.830 0.875 0.500 CB 0.712 16 residues pruned to eliminate duplicates Z: 11 7.710 1.487 0.652 0.811 0.900 0.600 CB 0.841 11 residues pruned to eliminate duplicates Z: 7 3.147 1.562 0.556 0.564 0.833 0.500 CB 0.596 7 residues pruned to eliminate duplicates Z: 15 4.257 1.725 0.581 0.306 0.500 0.357 CB 1.034 16 residues pruned to eliminate duplicates Z: 8 4.647 1.424 0.643 0.685 0.714 0.286 CB 0.887 8 residues pruned to eliminate duplicates Z: 14 7.419 1.758 0.654 0.371 0.692 0.231 CB 1.173 15 residues pruned to eliminate duplicates Z: 9 4.881 1.734 0.084 0.393 0.750 0.250 CB 1.370 9 residues pruned to eliminate duplicates Z: 16 10.729 1.798 0.431 0.527 0.867 0.600 CB 1.210 16 residues pruned to eliminate duplicates Z: 9 10.410 1.771 0.726 0.540 0.875 0.125 CB 1.324 9 residues pruned to eliminate duplicates Z: 17 8.688 1.728 0.226 0.392 0.875 0.500 CB 1.313 16 residues pruned to eliminate duplicates Z: 6 11.853 1.922 0.643 0.771 1.000 0.400 CB 1.320 9 residues pruned to eliminate duplicates Z: 8 14.219 1.677 0.832 0.809 1.000 0.714 O 1.336 6 residues pruned to eliminate duplicates Z: 9 13.049 1.616 0.878 0.750 1.000 0.750 CB 1.216 9 residues pruned to eliminate duplicates Z: 9 11.146 1.604 0.584 0.848 1.000 0.625 O 1.150 9 residues pruned to eliminate duplicates Z: 16 10.963 1.769 0.454 0.525 0.800 0.600 CB 1.342 16 residues pruned to eliminate duplicates Z: 10 7.319 1.709 0.462 0.421 0.778 0.778 N 1.362 10 residues pruned to eliminate duplicates Z: 6 5.453 1.824 0.333 0.575 0.800 0.800 CB 1.166 6 residues pruned to eliminate duplicates Z: 28 18.888 1.885 0.602 0.527 0.926 0.593 CB 1.266 28 residues pruned to eliminate duplicates Z: 7 7.956 1.700 0.661 0.442 1.000 0.667 CB 1.221 7 residues pruned to eliminate duplicates Z: 21 15.121 1.819 0.508 0.537 0.950 0.650 CB 1.251 21 residues pruned to eliminate duplicates Z: 8 3.381 1.205 0.601 0.571 1.000 0.429 N 0.618 8 residues pruned to eliminate duplicates Z: 21 15.141 1.887 0.637 0.447 0.900 0.700 CB 1.287 21 residues pruned to eliminate duplicates Z: 23 12.492 1.831 0.561 0.464 0.864 0.591 CB 1.119 23 residues pruned to eliminate duplicates Z: 23 16.513 1.900 0.639 0.473 0.909 0.636 CB 1.279 23 residues pruned to eliminate duplicates Z: 21 17.198 1.862 0.681 0.581 0.900 0.650 CB 1.263 21 residues pruned to eliminate duplicates Z: 6 4.612 1.533 0.315 0.395 1.000 0.800 CA 1.144 6 residues pruned to eliminate duplicates Z: 28 13.088 1.899 0.383 0.501 0.815 0.630 CB 1.176 28 residues pruned to eliminate duplicates Z: 21 11.810 1.908 0.386 0.483 0.950 0.550 CB 1.070 21 residues pruned to eliminate duplicates Z: 20 13.616 1.964 0.408 0.491 0.947 0.474 CB 1.204 20 residues pruned to eliminate duplicates Z: 43 18.327 1.904 0.387 0.455 0.929 0.548 CB 1.207 48 residues pruned to eliminate duplicates Z: 7 5.612 1.478 0.849 0.331 0.833 0.500 N 1.209 7 residues pruned to eliminate duplicates Z: 32 16.493 1.897 0.449 0.436 0.903 0.516 CB 1.275 30 residues pruned to eliminate duplicates Z: 6 3.902 1.276 0.563 0.447 1.000 0.800 CA 0.924 6 residues pruned to eliminate duplicates Z: 43 17.710 1.863 0.488 0.437 0.833 0.548 CB 1.263 43 residues pruned to eliminate duplicates Z: 9 8.598 1.875 0.304 0.499 0.875 0.500 CB 1.421 9 residues pruned to eliminate duplicates Z: 13 9.261 1.651 0.582 0.462 0.833 0.583 CB 1.276 13 residues pruned to eliminate duplicates Z: 14 6.412 1.734 0.246 0.418 0.769 0.462 CB 1.166 21 residues pruned to eliminate duplicates Z: 7 2.743 1.588 0.065 0.397 0.667 0.333 N 1.108 7 residues pruned to eliminate duplicates Z: 11 5.960 1.735 0.306 0.423 0.700 0.200 CB 1.287 11 residues pruned to eliminate duplicates Z: 7 8.360 1.722 0.684 0.600 0.833 0.333 CB 1.284 7 residues pruned to eliminate duplicates Z: 15 4.935 1.663 0.367 0.422 0.714 0.429 CB 0.881 15 residues pruned to eliminate duplicates Z: 8 7.772 1.732 0.387 0.649 0.857 0.714 CB 1.241 8 residues pruned to eliminate duplicates Z: 8 2.071 1.479 0.196 0.381 0.571 0.286 CB 0.879 8 residues pruned to eliminate duplicates Z: 20 16.930 1.991 0.306 0.561 0.947 0.632 CB 1.486 20 residues pruned to eliminate duplicates Z: 20 19.065 1.979 0.501 0.594 0.947 0.737 CB 1.420 20 residues pruned to eliminate duplicates Z: 18 18.687 2.008 0.478 0.625 0.941 0.588 CB 1.442 18 residues pruned to eliminate duplicates Z: 11 16.523 2.056 0.600 0.782 0.800 0.500 CB 1.548 11 residues pruned to eliminate duplicates Z: 17 16.677 1.953 0.503 0.547 0.938 0.625 CB 1.446 17 residues pruned to eliminate duplicates Z: 21 18.415 2.000 0.402 0.579 0.900 0.600 CB 1.512 21 residues pruned to eliminate duplicates Z: 15 19.151 2.060 0.614 0.591 1.000 0.571 CB 1.412 15 residues pruned to eliminate duplicates Z: 21 17.440 2.016 0.505 0.553 0.850 0.550 CB 1.436 21 residues pruned to eliminate duplicates Z: 18 18.601 1.987 0.635 0.607 0.941 0.588 CB 1.333 18 residues pruned to eliminate duplicates Z: 12 18.459 2.069 0.723 0.707 0.909 0.545 CB 1.423 12 residues pruned to eliminate duplicates Z: 19 13.069 1.959 0.501 0.471 0.889 0.611 CB 1.214 19 residues pruned to eliminate duplicates Z: 18 16.014 2.000 0.326 0.603 0.941 0.706 CB 1.411 18 residues pruned to eliminate duplicates Z: 21 20.341 1.959 0.580 0.600 0.950 0.550 CB 1.406 20 residues pruned to eliminate duplicates Z: 6 5.413 1.643 0.309 0.342 1.000 0.600 CB 1.336 6 residues pruned to eliminate duplicates Z: 19 18.032 1.984 0.566 0.630 0.889 0.667 CB 1.362 19 residues pruned to eliminate duplicates Z: 19 22.297 1.998 0.629 0.655 0.944 0.722 CB 1.480 19 residues pruned to eliminate duplicates 218 residues left after pruning, divided into chains as follows: A: 7 B: 10 C: 7 D: 7 E: 23 F: 24 G: 44 H: 22 I: 44 J: 30 CC for partial structure against native data = 28.49 % ------------------------------------------------------------------------------ Global autotracing cycle 6 = 0.300, Contrast = 0.530, Connect. = 0.744 for dens.mod. cycle 1 = 0.300, Contrast = 0.599, Connect. = 0.759 for dens.mod. cycle 2 = 0.300, Contrast = 0.679, Connect. = 0.782 for dens.mod. cycle 3 = 0.300, Contrast = 0.680, Connect. = 0.784 for dens.mod. cycle 4 = 0.300, Contrast = 0.681, Connect. = 0.786 for dens.mod. cycle 5 = 0.300, Contrast = 0.679, Connect. = 0.787 for dens.mod. cycle 6 = 0.300, Contrast = 0.678, Connect. = 0.788 for dens.mod. cycle 7 = 0.300, Contrast = 0.675, Connect. = 0.789 for dens.mod. cycle 8 = 0.300, Contrast = 0.673, Connect. = 0.789 for dens.mod. cycle 9 = 0.300, Contrast = 0.670, Connect. = 0.790 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1002 peaks > 0.5 sigma used to seed fragment search Space for about 431 unique residues taking solvent into account 271 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 23.857 1.840 0.867 0.871 0.882 0.588 N 1.393 B: 11 8.181 1.780 0.244 0.416 0.900 0.600 CB 1.417 C: 16 12.814 1.794 0.553 0.676 0.800 0.667 CB 1.263 D: 8 6.193 1.802 0.216 0.893 1.000 1.000 CB 0.767 E: 23 23.971 1.803 0.608 0.915 0.955 0.818 CB 1.305 18 residues pruned to eliminate duplicates F: 11 17.523 1.979 0.629 0.824 0.900 0.900 N 1.442 12 residues pruned to eliminate duplicates G: 31 14.010 1.818 0.354 0.457 0.933 0.667 CB 1.163 H: 12 14.199 1.922 0.652 0.632 0.818 0.727 N 1.456 12 residues pruned to eliminate duplicates I: 6 5.588 1.671 0.358 0.783 0.800 0.400 O 1.072 J: 8 5.798 1.680 0.771 0.630 0.857 0.714 CB 0.761 K: 7 6.776 1.820 0.296 0.746 0.833 0.667 CB 1.130 6 residues pruned to eliminate duplicates L: 21 17.029 1.712 0.503 0.773 0.850 0.800 CB 1.367 21 residues pruned to eliminate duplicates M: 17 9.618 1.884 0.429 0.486 0.812 0.688 CB 1.114 17 residues pruned to eliminate duplicates N: 21 26.466 1.807 0.866 0.896 0.950 0.650 CB 1.324 20 residues pruned to eliminate duplicates O: 10 16.028 1.854 0.587 0.809 1.000 0.667 N 1.387 10 residues pruned to eliminate duplicates P: 10 6.085 1.500 0.666 0.770 0.667 0.333 N 0.959 Q: 12 5.861 1.721 0.384 0.353 0.636 0.455 N 1.367 6 residues pruned to eliminate duplicates R: 8 8.934 1.745 0.581 0.458 1.000 0.714 CB 1.278 8 residues pruned to eliminate duplicates S: 6 6.767 1.849 0.327 0.870 1.000 1.000 CB 0.900 6 residues pruned to eliminate duplicates T: 7 7.309 1.711 0.471 0.718 0.833 0.667 CB 1.168 U: 22 27.412 1.836 0.759 0.845 0.905 0.762 N 1.522 23 residues pruned to eliminate duplicates V: 9 4.159 1.752 0.298 0.548 0.500 0.500 O 1.235 9 residues pruned to eliminate duplicates W: 21 23.226 1.773 0.392 0.932 1.000 0.850 CB 1.469 21 residues pruned to eliminate duplicates X: 7 5.656 1.729 0.344 0.615 1.000 0.667 CB 0.891 Y: 22 30.205 1.836 0.692 0.924 0.952 0.667 CB 1.564 23 residues pruned to eliminate duplicates Z: 13 14.789 1.898 0.400 0.689 0.917 0.750 CB 1.473 13 residues pruned to eliminate duplicates Z: 14 14.616 1.778 0.626 0.853 0.769 0.538 N 1.347 14 residues pruned to eliminate duplicates Z: 14 6.815 1.799 0.222 0.462 0.769 0.385 CB 1.162 Z: 8 5.624 1.742 0.425 0.467 0.714 0.571 N 1.240 Z: 14 11.767 1.811 0.503 0.837 0.769 0.462 CB 1.166 Z: 8 7.262 1.712 0.349 0.684 1.000 0.571 CB 1.004 7 residues pruned to eliminate duplicates Z: 16 13.109 1.822 0.296 0.861 1.000 0.733 CB 1.054 14 residues pruned to eliminate duplicates Z: 8 4.049 1.439 0.614 0.538 0.714 0.571 N 0.889 Z: 10 8.895 1.974 0.347 0.519 1.000 0.889 CB 1.095 Z: 8 8.916 1.753 0.472 0.808 1.000 0.857 CB 0.998 15 residues pruned to eliminate duplicates Z: 26 10.372 1.725 0.371 0.480 0.840 0.480 CB 1.066 23 residues pruned to eliminate duplicates Z: 16 5.750 1.627 0.514 0.377 0.733 0.533 CB 0.937 8 residues pruned to eliminate duplicates Z: 6 2.272 1.388 0.234 0.320 0.800 0.600 O 0.904 Z: 7 6.366 1.768 0.202 0.457 1.000 0.333 CB 1.277 6 1.345 1.387 -0.348 0.291 0.800 0.400 N 1.052 ? Z: 6 6.887 1.893 0.692 0.863 1.000 1.000 CB 0.705 Z: 6 6.567 1.667 0.357 0.804 0.800 0.800 CB 1.244 6 residues pruned to eliminate duplicates 6 1.574 1.698 0.228 0.290 0.600 0.600 CB 0.712 ? 6 1.998 1.206 0.075 0.417 0.800 0.400 N 0.940 ? Z: 21 32.210 1.892 0.952 0.926 0.950 0.600 CB 1.439 21 residues pruned to eliminate duplicates Z: 7 4.850 1.744 0.112 0.414 0.833 0.667 N 1.340 Z: 10 12.426 1.630 0.753 0.741 0.889 0.556 O 1.314 14 residues pruned to eliminate duplicates Z: 15 9.079 1.538 0.944 0.398 0.714 0.500 O 1.265 15 residues pruned to eliminate duplicates Z: 14 13.424 1.704 0.689 0.756 0.846 0.615 N 1.217 14 residues pruned to eliminate duplicates Z: 6 2.908 1.565 -0.031 0.700 0.600 0.400 CB 1.192 Z: 6 9.459 1.756 0.571 0.730 1.000 0.600 CB 1.246 6 residues pruned to eliminate duplicates Z: 8 6.354 1.687 0.199 0.473 0.857 0.714 CA 1.424 8 residues pruned to eliminate duplicates Z: 7 3.265 1.600 0.322 0.449 0.833 0.333 CB 0.797 Z: 9 6.433 1.647 0.536 0.635 0.750 0.625 O 1.056 9 residues pruned to eliminate duplicates Z: 9 6.379 1.620 0.629 0.333 0.875 0.375 CB 1.172 Z: 21 7.180 1.740 0.216 0.447 0.900 0.600 CB 0.890 21 residues pruned to eliminate duplicates Z: 50 9.885 1.729 0.257 0.282 0.796 0.388 CB 1.043 41 residues pruned to eliminate duplicates Z: 9 5.134 1.721 0.088 0.406 0.875 0.625 N 1.223 7 residues pruned to eliminate duplicates Z: 7 4.232 1.639 0.518 0.344 0.667 0.500 CA 1.234 7 residues pruned to eliminate duplicates Z: 7 4.858 1.566 0.255 0.664 0.833 0.667 CB 1.041 Z: 9 3.812 1.586 0.715 0.401 0.750 0.625 CB 0.734 Z: 9 5.625 1.459 0.425 0.686 0.750 0.250 CB 1.075 9 residues pruned to eliminate duplicates Z: 13 9.104 1.771 0.497 0.393 0.917 0.583 CB 1.211 10 residues pruned to eliminate duplicates Z: 8 3.654 1.531 -0.047 0.800 1.000 0.714 CB 0.728 Z: 8 3.796 1.645 0.269 0.399 1.000 0.857 CB 0.765 Z: 7 4.594 1.815 0.506 0.252 0.667 0.500 CA 1.370 7 residues pruned to eliminate duplicates Z: 8 6.126 1.804 0.012 0.893 1.000 1.000 CB 0.911 6 residues pruned to eliminate duplicates Z: 21 29.414 1.846 0.846 0.845 1.000 0.750 CB 1.435 21 residues pruned to eliminate duplicates Z: 8 4.501 1.762 0.657 0.442 0.571 0.286 CB 1.083 8 residues pruned to eliminate duplicates Z: 6 4.557 1.357 0.558 0.751 0.800 0.600 CB 0.963 Z: 6 7.621 1.809 0.525 0.305 1.000 0.200 O 1.535 6 residues pruned to eliminate duplicates Z: 10 7.927 1.766 0.619 0.663 1.000 0.667 CB 0.794 Z: 8 5.253 1.565 0.326 0.438 0.857 0.571 N 1.190 9 residues pruned to eliminate duplicates Z: 9 3.583 1.781 0.522 0.907 1.000 0.750 CB 0.332 9 residues pruned to eliminate duplicates Z: 8 4.514 1.708 0.836 0.848 1.000 0.857 CB 0.404 8 residues pruned to eliminate duplicates Z: 6 3.389 1.637 -0.059 0.766 0.800 0.800 N 0.971 Z: 9 3.799 1.464 0.451 0.378 0.625 0.375 N 1.153 Z: 11 2.809 1.511 0.438 0.225 0.600 0.300 CB 0.941 Z: 8 7.789 1.824 0.126 0.753 1.000 0.857 CB 1.144 8 residues pruned to eliminate duplicates Z: 6 10.596 2.015 0.317 0.696 1.000 0.600 CB 1.493 Z: 10 7.117 1.849 0.293 0.593 1.000 0.778 CB 0.908 10 residues pruned to eliminate duplicates Z: 12 11.202 1.474 0.944 0.692 0.909 0.636 CB 1.088 9 residues pruned to eliminate duplicates 6 0.849 1.469 0.092 0.147 0.400 0.200 N 0.915 ? Z: 10 5.096 1.497 0.355 0.446 0.778 0.333 C 1.138 Z: 7 2.614 1.480 0.832 0.770 0.833 0.667 CB 0.372 Z: 7 5.720 1.501 0.400 0.862 1.000 0.833 CB 0.816 6 residues pruned to eliminate duplicates Z: 21 27.000 1.847 0.662 0.903 1.000 0.800 CB 1.401 21 residues pruned to eliminate duplicates Z: 8 4.220 1.627 0.582 0.326 0.714 0.429 CB 1.050 Z: 6 5.611 1.651 0.392 0.572 1.000 0.600 CB 1.019 Z: 7 4.994 1.697 0.266 0.742 1.000 0.667 CB 0.764 7 residues pruned to eliminate duplicates Z: 10 8.332 1.687 0.178 0.716 0.889 0.778 CB 1.293 10 residues pruned to eliminate duplicates Z: 33 12.861 1.869 0.357 0.387 0.875 0.594 CB 1.155 33 residues pruned to eliminate duplicates Z: 7 7.024 1.747 0.351 0.875 1.000 0.500 CB 0.884 6 residues pruned to eliminate duplicates Z: 6 2.443 1.313 0.347 0.472 0.800 0.400 CB 0.794 Z: 10 16.848 1.954 0.638 0.766 0.889 0.778 CB 1.560 10 residues pruned to eliminate duplicates Z: 14 6.346 1.742 0.284 0.353 0.769 0.615 CB 1.198 14 residues pruned to eliminate duplicates Z: 9 4.419 1.672 -0.085 0.472 0.875 0.375 CB 1.200 Z: 23 23.296 1.793 0.361 0.886 1.000 0.682 CB 1.468 23 residues pruned to eliminate duplicates Z: 7 7.612 1.785 1.135 0.783 0.500 0.500 CB 1.271 7 residues pruned to eliminate duplicates Z: 9 3.129 1.368 0.409 0.374 0.750 0.375 N 0.876 Z: 11 4.002 1.434 0.274 0.419 0.700 0.600 CB 1.077 Z: 6 4.301 1.720 0.293 0.699 0.800 0.600 CB 0.901 6 residues pruned to eliminate duplicates Z: 9 10.528 1.825 0.662 0.581 0.750 0.750 N 1.513 9 residues pruned to eliminate duplicates Z: 21 7.816 1.718 0.357 0.372 0.700 0.450 CB 1.228 21 residues pruned to eliminate duplicates 6 1.119 1.554 0.567 0.302 0.800 0.200 CB 0.320 ? Z: 16 20.076 1.849 0.713 0.753 0.867 0.467 CA 1.507 17 residues pruned to eliminate duplicates Z: 8 4.229 1.586 0.594 0.432 0.857 0.429 CB 0.791 Z: 8 2.259 1.451 0.236 0.199 0.857 0.857 CB 0.794 8 residues pruned to eliminate duplicates Z: 7 7.124 1.501 0.375 0.537 1.000 0.667 CB 1.359 9 residues pruned to eliminate duplicates Z: 20 18.712 1.840 0.653 0.587 0.947 0.526 CB 1.370 21 residues pruned to eliminate duplicates Z: 28 13.464 1.865 0.427 0.498 0.889 0.556 CB 1.097 28 residues pruned to eliminate duplicates Z: 9 3.578 1.119 0.599 0.402 0.875 0.875 CB 0.896 Z: 9 6.673 1.764 0.179 0.603 0.875 0.625 CB 1.175 8 residues pruned to eliminate duplicates Z: 11 8.433 1.898 0.306 0.534 1.000 0.900 CB 1.040 11 residues pruned to eliminate duplicates Z: 44 13.742 1.804 0.353 0.391 0.837 0.512 CB 1.151 44 residues pruned to eliminate duplicates Z: 7 6.099 1.554 0.364 0.657 0.833 0.167 N 1.218 6 residues pruned to eliminate duplicates Z: 6 3.860 1.448 0.141 0.494 0.800 0.600 N 1.315 Z: 9 3.855 1.453 0.485 0.557 0.750 0.375 CB 0.797 5 residues pruned to eliminate duplicates Z: 13 8.016 1.601 0.518 0.388 0.833 0.583 CB 1.287 Z: 9 3.156 1.333 0.115 0.367 1.000 0.625 N 0.865 Using tripeptides from previous cycle as seeds Z: 6 5.891 1.534 0.240 0.597 1.000 0.800 N 1.263 Z: 6 7.551 1.790 0.010 0.743 1.000 0.200 O 1.502 6 residues pruned to eliminate duplicates Z: 8 10.571 1.784 0.735 0.581 0.857 0.429 CA 1.393 8 residues pruned to eliminate duplicates Z: 14 11.709 1.764 0.484 0.611 0.769 0.385 N 1.452 14 residues pruned to eliminate duplicates Z: 10 7.948 1.817 0.506 0.340 0.778 0.556 O 1.482 10 residues pruned to eliminate duplicates Z: 9 6.050 1.852 0.315 0.454 0.750 0.500 N 1.227 9 residues pruned to eliminate duplicates Z: 16 19.311 1.889 0.519 0.728 0.867 0.667 N 1.632 16 residues pruned to eliminate duplicates Z: 16 21.625 1.882 0.570 0.779 0.933 0.733 N 1.583 16 residues pruned to eliminate duplicates Z: 15 15.392 1.958 0.618 0.750 0.786 0.571 N 1.322 15 residues pruned to eliminate duplicates Z: 17 16.792 1.924 0.588 0.696 0.812 0.562 N 1.415 17 residues pruned to eliminate duplicates Z: 14 10.616 1.832 0.520 0.494 0.769 0.385 CB 1.382 14 residues pruned to eliminate duplicates Z: 12 11.715 1.827 0.701 0.636 0.909 0.727 N 1.101 12 residues pruned to eliminate duplicates Z: 9 15.023 1.929 0.886 0.751 0.875 0.875 CB 1.334 9 residues pruned to eliminate duplicates Z: 8 11.755 1.916 1.038 0.741 0.714 0.714 N 1.283 8 residues pruned to eliminate duplicates Z: 11 15.469 1.872 0.725 0.852 0.800 0.600 CB 1.400 11 residues pruned to eliminate duplicates Z: 19 15.668 1.882 0.622 0.504 0.833 0.444 N 1.445 19 residues pruned to eliminate duplicates Z: 15 17.077 1.792 0.549 0.844 0.929 0.714 CB 1.317 15 residues pruned to eliminate duplicates Z: 15 17.888 1.740 1.024 0.785 0.929 0.643 CB 1.137 15 residues pruned to eliminate duplicates Z: 6 8.910 1.634 1.040 0.874 1.000 0.800 N 0.870 5 residues pruned to eliminate duplicates Z: 7 10.802 1.525 1.029 0.876 1.000 0.667 N 1.036 6 residues pruned to eliminate duplicates Z: 23 25.245 1.720 0.929 0.865 0.955 0.500 CB 1.245 23 residues pruned to eliminate duplicates Z: 15 10.789 1.756 0.618 0.653 0.714 0.357 N 1.232 15 residues pruned to eliminate duplicates Z: 10 4.093 1.854 0.336 0.586 1.000 0.556 CB 0.507 10 residues pruned to eliminate duplicates Z: 8 4.213 1.756 0.153 0.221 0.857 0.286 CB 1.272 8 residues pruned to eliminate duplicates Z: 6 3.289 1.719 0.184 0.604 1.000 0.400 CB 0.655 6 residues pruned to eliminate duplicates Z: 26 7.364 1.745 0.400 0.427 0.760 0.440 CB 0.856 25 residues pruned to eliminate duplicates Z: 12 13.977 1.879 0.358 0.862 1.000 0.909 CB 1.212 15 residues pruned to eliminate duplicates Z: 14 10.754 1.736 0.258 0.914 0.923 0.923 CB 1.047 14 residues pruned to eliminate duplicates Z: 10 6.336 1.929 0.441 0.581 0.889 0.556 CB 0.791 10 residues pruned to eliminate duplicates Z: 10 7.171 1.846 0.446 0.595 0.889 0.667 CB 0.920 10 residues pruned to eliminate duplicates Z: 16 9.224 1.829 0.305 0.624 0.867 0.667 CB 1.024 16 residues pruned to eliminate duplicates Z: 18 11.815 1.730 0.466 0.595 0.941 0.647 CB 1.097 18 residues pruned to eliminate duplicates Z: 15 8.825 1.812 0.182 0.781 1.000 0.714 CB 0.860 15 residues pruned to eliminate duplicates Z: 15 10.718 1.744 0.529 0.805 0.929 0.643 CB 0.886 15 residues pruned to eliminate duplicates Z: 14 8.907 1.732 0.428 0.762 0.923 0.769 CB 0.858 14 residues pruned to eliminate duplicates Z: 14 3.316 1.566 0.827 0.383 0.615 0.385 CB 0.592 14 residues pruned to eliminate duplicates Z: 10 5.708 1.545 0.457 0.497 0.778 0.444 N 1.090 10 residues pruned to eliminate duplicates Z: 10 5.862 1.538 0.434 0.562 0.778 0.333 CB 1.073 10 residues pruned to eliminate duplicates Z: 14 11.041 1.667 0.534 0.504 1.000 0.231 CB 1.193 14 residues pruned to eliminate duplicates Z: 6 5.414 1.421 0.822 0.586 0.800 0.400 CA 1.077 6 residues pruned to eliminate duplicates Z: 9 6.874 1.497 0.766 0.573 0.750 0.500 CB 1.143 8 residues pruned to eliminate duplicates Z: 8 10.380 1.380 0.906 0.840 1.000 0.429 O 1.113 8 residues pruned to eliminate duplicates Z: 11 5.858 1.286 0.675 0.757 0.600 0.300 N 1.141 11 residues pruned to eliminate duplicates Z: 6 4.842 1.349 0.765 0.602 0.800 0.200 CB 1.032 6 residues pruned to eliminate duplicates Z: 11 6.950 1.494 0.687 0.404 0.800 0.400 CB 1.206 11 residues pruned to eliminate duplicates Z: 10 5.035 1.487 0.528 0.502 0.778 0.444 CB 0.947 Z: 10 3.669 1.460 0.517 0.616 0.667 0.444 CB 0.742 10 residues pruned to eliminate duplicates Z: 12 2.945 1.432 0.438 0.630 0.909 0.273 CB 0.419 16 residues pruned to eliminate duplicates 6 1.589 1.479 0.290 0.564 0.600 0.400 CB 0.583 ? Z: 15 8.477 1.464 0.514 0.808 0.857 0.643 CB 0.911 15 residues pruned to eliminate duplicates Z: 9 9.316 1.556 0.670 0.797 1.000 0.500 CB 0.977 9 residues pruned to eliminate duplicates Z: 9 4.278 1.473 0.235 0.780 0.875 0.375 CB 0.743 9 residues pruned to eliminate duplicates Z: 12 5.959 1.439 0.493 0.694 0.909 0.636 CB 0.771 12 residues pruned to eliminate duplicates Z: 10 5.815 1.493 0.422 0.754 0.778 0.556 CB 0.936 10 residues pruned to eliminate duplicates Z: 13 3.196 1.643 0.093 0.219 0.750 0.417 CB 0.952 13 residues pruned to eliminate duplicates Z: 7 7.650 1.935 0.231 0.525 0.833 0.333 N 1.536 10 residues pruned to eliminate duplicates Z: 6 5.041 1.667 0.503 0.287 1.000 0.800 CA 1.143 6 residues pruned to eliminate duplicates Z: 18 11.759 1.708 0.675 0.465 0.824 0.588 CB 1.254 12 residues pruned to eliminate duplicates Z: 9 12.956 1.866 0.748 0.612 1.000 0.500 N 1.263 9 residues pruned to eliminate duplicates Z: 16 11.855 1.714 0.551 0.503 0.933 0.533 CB 1.230 16 residues pruned to eliminate duplicates Z: 27 12.301 1.824 0.355 0.407 0.846 0.423 CB 1.272 34 residues pruned to eliminate duplicates Z: 12 7.613 1.650 0.567 0.729 0.818 0.364 CB 0.882 12 residues pruned to eliminate duplicates Z: 17 10.767 1.775 0.376 0.432 0.875 0.312 CB 1.350 17 residues pruned to eliminate duplicates Z: 12 4.932 1.588 0.063 0.472 0.818 0.273 CB 1.108 12 residues pruned to eliminate duplicates Z: 17 7.266 1.682 0.267 0.413 0.875 0.625 CB 1.068 17 residues pruned to eliminate duplicates Z: 24 11.740 1.786 0.568 0.449 0.826 0.391 CB 1.115 23 residues pruned to eliminate duplicates Z: 7 4.832 1.836 0.488 0.838 0.667 0.167 CB 0.809 7 residues pruned to eliminate duplicates Z: 15 10.559 1.982 0.348 0.435 0.857 0.429 CB 1.318 15 residues pruned to eliminate duplicates Z: 18 7.853 1.861 0.255 0.454 0.706 0.353 CB 1.212 18 residues pruned to eliminate duplicates Z: 16 10.935 1.911 0.469 0.516 0.933 0.467 CB 1.060 16 residues pruned to eliminate duplicates Z: 16 9.982 1.903 0.405 0.498 0.867 0.533 CB 1.114 17 residues pruned to eliminate duplicates Z: 9 4.013 1.446 0.366 0.439 0.750 0.500 CB 1.020 Z: 6 3.867 1.652 0.393 0.202 0.800 0.000 CB 1.339 Z: 10 13.454 1.732 0.671 0.588 1.000 0.667 CB 1.425 8 residues pruned to eliminate duplicates Z: 10 9.530 1.666 0.584 0.569 0.889 0.667 CB 1.268 10 residues pruned to eliminate duplicates Z: 15 8.122 1.817 0.554 0.420 0.786 0.429 CB 1.064 10 residues pruned to eliminate duplicates Z: 9 10.415 1.635 0.816 0.684 0.875 0.375 CB 1.197 9 residues pruned to eliminate duplicates Z: 13 10.810 1.891 0.442 0.541 0.833 0.417 CB 1.320 15 residues pruned to eliminate duplicates Z: 9 12.283 1.566 0.694 0.849 1.000 0.875 CB 1.213 9 residues pruned to eliminate duplicates Z: 8 14.032 1.817 0.596 0.889 1.000 0.857 CB 1.316 7 residues pruned to eliminate duplicates Z: 9 16.017 1.622 0.818 0.855 1.000 1.000 CB 1.417 14 residues pruned to eliminate duplicates Z: 6 2.001 1.289 0.893 0.318 1.000 0.800 CB 0.448 6 residues pruned to eliminate duplicates Z: 6 6.675 1.642 0.629 0.732 1.000 0.400 CB 0.906 6 residues pruned to eliminate duplicates Z: 29 19.310 1.864 0.619 0.546 0.893 0.571 CB 1.295 29 residues pruned to eliminate duplicates Z: 43 18.719 1.823 0.514 0.470 0.905 0.548 CB 1.192 82 residues pruned to eliminate duplicates Z: 7 4.301 1.622 0.386 0.216 0.833 0.167 O 1.309 7 residues pruned to eliminate duplicates Z: 29 13.061 1.732 0.566 0.391 0.857 0.536 CB 1.190 29 residues pruned to eliminate duplicates Z: 30 14.292 1.837 0.446 0.444 0.897 0.621 CB 1.181 30 residues pruned to eliminate duplicates Z: 19 10.703 1.874 0.500 0.459 0.889 0.667 CB 1.053 19 residues pruned to eliminate duplicates Z: 33 12.829 1.823 0.477 0.410 0.844 0.500 CB 1.097 33 residues pruned to eliminate duplicates Z: 15 9.272 1.891 0.472 0.514 0.857 0.714 CB 1.025 15 residues pruned to eliminate duplicates Z: 28 16.557 1.854 0.436 0.557 0.963 0.741 CB 1.175 29 residues pruned to eliminate duplicates Z: 6 3.622 1.639 0.157 0.587 0.800 0.600 N 0.982 6 residues pruned to eliminate duplicates Z: 17 10.182 1.903 0.638 0.396 0.812 0.500 CB 1.122 17 residues pruned to eliminate duplicates Z: 17 11.295 1.943 0.589 0.480 0.812 0.500 CB 1.148 17 residues pruned to eliminate duplicates Z: 24 9.272 1.797 0.579 0.331 0.783 0.391 CB 1.048 24 residues pruned to eliminate duplicates Z: 28 14.342 1.902 0.552 0.400 0.889 0.556 CB 1.169 28 residues pruned to eliminate duplicates Z: 15 9.767 1.940 0.683 0.484 0.857 0.429 CB 0.948 15 residues pruned to eliminate duplicates Z: 35 17.771 1.846 0.564 0.522 0.912 0.529 CB 1.132 35 residues pruned to eliminate duplicates Z: 25 10.944 1.883 0.260 0.419 0.875 0.458 CB 1.171 25 residues pruned to eliminate duplicates Z: 35 13.289 1.876 0.387 0.358 0.853 0.471 CB 1.197 35 residues pruned to eliminate duplicates Z: 20 12.632 1.929 0.468 0.505 0.895 0.474 CB 1.139 20 residues pruned to eliminate duplicates Z: 40 12.582 1.787 0.472 0.301 0.872 0.333 CB 1.097 40 residues pruned to eliminate duplicates Z: 26 10.874 1.914 0.322 0.395 0.880 0.480 CB 1.092 26 residues pruned to eliminate duplicates Z: 26 11.202 1.882 0.429 0.401 0.840 0.400 CB 1.101 23 residues pruned to eliminate duplicates Z: 6 3.487 1.506 0.557 0.270 0.800 0.400 CB 1.079 6 residues pruned to eliminate duplicates Z: 23 9.237 1.855 0.267 0.323 0.864 0.409 CB 1.179 23 residues pruned to eliminate duplicates Z: 24 15.037 1.923 0.397 0.483 0.957 0.522 CB 1.242 26 residues pruned to eliminate duplicates Z: 6 4.381 1.365 0.526 0.384 1.000 0.200 CA 1.063 6 residues pruned to eliminate duplicates Z: 13 4.268 1.750 0.223 0.242 0.750 0.250 CB 1.034 9 residues pruned to eliminate duplicates Z: 7 3.670 1.502 0.299 0.418 0.667 0.500 CB 1.255 5 residues pruned to eliminate duplicates Z: 11 4.191 1.438 0.247 0.630 0.600 0.400 CB 1.090 Z: 7 3.896 1.582 0.371 0.567 0.667 0.667 CB 1.031 Z: 6 3.826 1.519 0.059 0.637 1.000 0.800 CB 0.936 6 residues pruned to eliminate duplicates Z: 9 4.999 1.495 0.163 0.483 1.000 0.500 CB 1.035 7 residues pruned to eliminate duplicates Z: 10 11.062 1.622 0.750 0.663 0.889 0.333 N 1.257 16 residues pruned to eliminate duplicates Z: 17 13.939 1.736 0.593 0.824 0.875 0.500 CB 1.087 17 residues pruned to eliminate duplicates Z: 10 7.178 1.699 0.456 0.611 0.778 0.556 CB 1.120 10 residues pruned to eliminate duplicates Z: 9 4.192 1.508 0.719 0.382 0.750 0.500 CB 0.864 9 residues pruned to eliminate duplicates Z: 24 13.423 1.872 0.383 0.476 0.870 0.522 CB 1.274 24 residues pruned to eliminate duplicates Z: 20 16.444 1.949 0.454 0.602 0.947 0.632 CB 1.275 20 residues pruned to eliminate duplicates Z: 20 14.899 1.946 0.372 0.624 0.895 0.842 CB 1.273 20 residues pruned to eliminate duplicates Z: 20 16.243 1.945 0.451 0.612 0.895 0.684 CB 1.327 20 residues pruned to eliminate duplicates Z: 16 14.714 1.973 0.437 0.586 0.933 0.667 CB 1.322 16 residues pruned to eliminate duplicates Z: 16 16.849 1.998 0.586 0.551 0.933 0.600 CB 1.400 16 residues pruned to eliminate duplicates Z: 21 14.033 1.853 0.552 0.511 0.900 0.550 CB 1.199 21 residues pruned to eliminate duplicates Z: 18 16.875 1.956 0.576 0.615 0.941 0.706 CB 1.266 18 residues pruned to eliminate duplicates Z: 17 16.105 1.967 0.507 0.570 0.938 0.562 CB 1.354 17 residues pruned to eliminate duplicates Z: 19 18.802 1.941 0.698 0.624 0.944 0.667 CB 1.266 19 residues pruned to eliminate duplicates Z: 16 16.224 1.984 0.733 0.586 0.933 0.533 CB 1.202 16 residues pruned to eliminate duplicates Z: 18 18.184 1.960 0.626 0.613 1.000 0.471 CB 1.243 18 residues pruned to eliminate duplicates Z: 20 14.240 1.912 0.723 0.429 0.842 0.526 CB 1.267 20 residues pruned to eliminate duplicates Z: 16 16.661 1.999 0.591 0.583 1.000 0.533 CB 1.249 16 residues pruned to eliminate duplicates Z: 7 8.069 1.867 0.410 0.560 1.000 0.667 CB 1.181 7 residues pruned to eliminate duplicates Z: 8 5.898 1.752 0.302 0.556 0.714 0.429 CB 1.296 8 residues pruned to eliminate duplicates Z: 15 8.506 1.774 0.250 0.494 0.857 0.357 CB 1.203 15 residues pruned to eliminate duplicates Z: 17 19.371 2.006 0.656 0.625 1.000 0.688 CB 1.296 17 residues pruned to eliminate duplicates 182 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 23 D: 7 E: 34 F: 9 G: 45 H: 51 CC for partial structure against native data = 27.78 % ------------------------------------------------------------------------------ Global autotracing cycle 7 Phases from autotracing cycle 3 used as input for final density modification = 0.300, Contrast = 0.546, Connect. = 0.741 for dens.mod. cycle 1 = 0.303, Contrast = 0.619, Connect. = 0.758 for dens.mod. cycle 2 = 0.304, Contrast = 0.725, Connect. = 0.787 for dens.mod. cycle 3 = 0.303, Contrast = 0.714, Connect. = 0.785 for dens.mod. cycle 4 = 0.304, Contrast = 0.722, Connect. = 0.788 for dens.mod. cycle 5 = 0.304, Contrast = 0.715, Connect. = 0.789 for dens.mod. cycle 6 = 0.304, Contrast = 0.716, Connect. = 0.791 for dens.mod. cycle 7 = 0.304, Contrast = 0.712, Connect. = 0.792 for dens.mod. cycle 8 = 0.304, Contrast = 0.710, Connect. = 0.793 for dens.mod. cycle 9 = 0.304, Contrast = 0.708, Connect. = 0.794 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 5.43 - 4.29 - 3.74 - 3.34 - 3.11 - 2.93 - 2.78 - 2.66 - 2.56 - 2.47 0.720 0.746 0.696 0.748 0.695 0.641 0.554 0.467 0.392 0.374 0.822 0.867 0.824 0.910 0.848 0.772 0.662 0.555 0.462 0.436 N 1424 1423 1416 1420 1394 1429 1467 1418 1412 1351 Estimated mean FOM = 0.604 Pseudo-free CC = 62.42 % Best trace (cycle 3 with CC 30.27%) was saved as ./2hoe-2.5-parrot-noncs/2hoe-2.5-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.2 - Setup, data input and phasing 3.8 - FFTs and peak-searches 13.6 - Sphere of influence 0.2 - Rest of density modification 0.0 - Alpha-helix search 393.8 - Tripeptide search 2152.2 - Chain tracing 0.0 - NCS analysis 10.1 - B-value refinement for trace 0.2 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 23:33:03 Total time: 2574.29 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 43.18 Used memory is bytes: 12517248