null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 15:48:12 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: ./2fg9-2.2-parrot-hancs/2fg9-2.2-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./2fg9-2.2-parrot-hancs/2fg9-2.2-parrot-hancs.ins Phases from ./2fg9-2.2-parrot-hancs/2fg9-2.2-parrot-hancs.phi Native data from ./2fg9-2.2-parrot-hancs/2fg9-2.2-parrot-hancs.hkl Listing output to ./2fg9-2.2-parrot-hancs/2fg9-2.2-parrot-hancs.lst Phases output to ./2fg9-2.2-parrot-hancs/2fg9-2.2-parrot-hancs.phs Poly-Ala trace output to ./2fg9-2.2-parrot-hancs/2fg9-2.2-parrot-hancs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: I 4 3 2 Allowed origin shift code: 0 10745 Reflections read from file ./2fg9-2.2-parrot-hancs/2fg9-2.2-parrot-hancs.phi 10745 Reflections read from file ./2fg9-2.2-parrot-hancs/2fg9-2.2-parrot-hancs.hkl 10745 Unique data, highest resolution = 2.201 Angstroms Anisotropic scaling: intensities multiplied by 0.000000h^2 +0.000000k^2 +0.000000l^2 +0.000000kl +0.000000hl +0.000000hk 12 Reflections with d > 2.401 and 0 in range 2.401 > d > 2.201 added Density sharpening factor set to 0.45 Fourier grid = 256 x 256 x 65 0.000 <= z <= 0.250 92 Point spherical net set up with radius 2.42A 40 Extra Fourier layers will be generated <|E^2-1|> = 0.691 = 0.300, Contrast = 0.451, Connect. = 0.771 for dens.mod. cycle 1 = 0.300, Contrast = 0.521, Connect. = 0.779 for dens.mod. cycle 2 = 0.300, Contrast = 0.608, Connect. = 0.800 for dens.mod. cycle 3 = 0.300, Contrast = 0.627, Connect. = 0.806 for dens.mod. cycle 4 = 0.300, Contrast = 0.636, Connect. = 0.809 for dens.mod. cycle 5 = 0.300, Contrast = 0.641, Connect. = 0.812 for dens.mod. cycle 6 = 0.300, Contrast = 0.645, Connect. = 0.813 for dens.mod. cycle 7 = 0.300, Contrast = 0.646, Connect. = 0.814 for dens.mod. cycle 8 = 0.300, Contrast = 0.648, Connect. = 0.815 for dens.mod. cycle 9 = 0.300, Contrast = 0.648, Connect. = 0.816 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 592 peaks > 0.5 sigma used to seed fragment search Space for about 219 unique residues taking solvent into account 168 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 21.145 1.830 0.618 0.893 1.000 0.917 CA 1.480 B: 18 22.332 1.846 0.619 0.857 1.000 0.529 CB 1.336 C: 14 13.855 1.934 0.806 0.447 0.923 0.615 CB 1.259 D: 8 6.104 1.716 0.604 0.545 0.714 0.714 CB 1.123 E: 11 22.280 1.874 0.935 0.867 1.000 0.500 N 1.422 12 residues pruned to eliminate duplicates F: 18 20.072 1.856 0.470 0.849 0.941 0.765 CB 1.406 18 residues pruned to eliminate duplicates G: 17 22.295 1.939 0.444 0.906 1.000 0.750 CB 1.416 18 residues pruned to eliminate duplicates H: 7 2.929 1.608 0.496 0.112 0.667 0.500 N 1.218 I: 9 9.272 1.591 0.504 0.756 0.875 0.625 CA 1.246 J: 15 14.010 1.915 0.622 0.580 0.786 0.643 CB 1.422 K: 14 21.704 1.730 0.832 0.891 0.923 0.769 CB 1.479 13 residues pruned to eliminate duplicates L: 13 27.933 1.834 0.974 0.938 1.000 0.833 CA 1.549 13 residues pruned to eliminate duplicates M: 46 26.582 1.831 0.698 0.572 0.933 0.622 CB 1.273 32 residues pruned to eliminate duplicates N: 59 29.740 1.859 0.482 0.643 0.931 0.724 CB 1.332 59 residues pruned to eliminate duplicates O: 8 12.237 1.843 0.349 0.861 1.000 0.857 CA 1.367 8 residues pruned to eliminate duplicates P: 7 13.144 1.800 1.013 0.745 0.833 0.500 O 1.428 Q: 45 23.722 1.820 0.538 0.611 0.909 0.636 CB 1.264 33 residues pruned to eliminate duplicates R: 12 26.278 1.919 0.908 0.941 1.000 0.545 CA 1.502 12 residues pruned to eliminate duplicates S: 11 19.641 1.907 0.574 0.871 1.000 0.800 CA 1.509 11 residues pruned to eliminate duplicates T: 15 17.093 1.944 0.944 0.462 0.929 0.500 CB 1.354 14 residues pruned to eliminate duplicates U: 35 22.220 1.889 0.499 0.551 0.941 0.500 CB 1.360 13 residues pruned to eliminate duplicates V: 13 13.785 1.903 0.884 0.373 0.833 0.417 CB 1.526 13 residues pruned to eliminate duplicates W: 8 11.384 1.875 0.232 0.873 1.000 1.000 CA 1.357 8 residues pruned to eliminate duplicates X: 9 11.697 1.631 0.486 0.792 1.000 0.750 CA 1.320 9 residues pruned to eliminate duplicates Y: 16 11.271 1.762 0.423 0.616 0.867 0.667 CB 1.200 15 residues pruned to eliminate duplicates Z: 18 20.419 1.847 0.482 0.870 1.000 0.706 CB 1.320 18 residues pruned to eliminate duplicates Z: 18 21.459 1.839 0.601 0.850 1.000 0.588 CB 1.310 18 residues pruned to eliminate duplicates Z: 43 25.809 1.874 0.575 0.643 0.929 0.643 CB 1.271 46 residues pruned to eliminate duplicates Z: 9 9.079 1.753 0.461 0.723 0.750 0.625 CA 1.367 9 residues pruned to eliminate duplicates Z: 32 21.207 1.900 0.448 0.656 0.968 0.677 CB 1.237 32 residues pruned to eliminate duplicates Z: 8 10.795 1.841 0.399 0.765 0.857 0.571 CA 1.461 8 residues pruned to eliminate duplicates Z: 39 27.293 1.897 0.676 0.590 0.947 0.658 CB 1.349 37 residues pruned to eliminate duplicates Z: 9 12.739 1.812 0.520 0.823 1.000 0.750 CA 1.236 9 residues pruned to eliminate duplicates Z: 63 31.930 1.883 0.634 0.587 0.919 0.661 CB 1.319 58 residues pruned to eliminate duplicates Z: 54 30.215 1.878 0.513 0.623 1.000 0.755 CB 1.301 54 residues pruned to eliminate duplicates Z: 11 8.561 1.846 0.439 0.619 0.900 0.600 CB 1.012 11 residues pruned to eliminate duplicates Z: 9 10.717 1.703 0.510 0.580 1.000 0.375 CA 1.364 9 residues pruned to eliminate duplicates Z: 11 21.295 1.963 0.597 0.914 1.000 0.900 CA 1.520 11 residues pruned to eliminate duplicates Z: 65 33.036 1.872 0.525 0.641 0.984 0.656 CB 1.287 61 residues pruned to eliminate duplicates Z: 11 24.799 1.956 0.836 0.886 1.000 0.500 CB 1.575 11 residues pruned to eliminate duplicates Z: 12 26.465 1.855 1.063 0.929 1.000 0.545 CA 1.459 12 residues pruned to eliminate duplicates Z: 35 23.445 1.849 0.658 0.594 0.882 0.735 CB 1.358 51 residues pruned to eliminate duplicates Z: 11 6.200 1.710 0.361 0.470 0.700 0.600 CB 1.240 Z: 19 23.099 1.804 0.824 0.831 0.944 0.389 CB 1.315 19 residues pruned to eliminate duplicates Z: 17 20.620 1.910 0.346 0.928 1.000 1.000 CB 1.405 17 residues pruned to eliminate duplicates Z: 6 8.880 1.742 0.681 0.643 0.800 0.800 CB 1.483 8 residues pruned to eliminate duplicates Z: 12 20.233 1.911 0.445 0.915 1.000 0.909 CB 1.561 12 residues pruned to eliminate duplicates Z: 17 20.737 1.845 0.600 0.862 1.000 0.562 CB 1.289 17 residues pruned to eliminate duplicates Z: 12 17.222 1.912 0.390 0.880 1.000 0.818 CA 1.416 12 residues pruned to eliminate duplicates Z: 8 10.676 1.843 0.267 0.900 1.000 1.000 CB 1.233 Z: 9 11.563 1.706 0.349 0.901 1.000 1.000 CB 1.268 8 residues pruned to eliminate duplicates Z: 12 19.776 1.988 0.426 0.937 1.000 1.000 CA 1.464 12 residues pruned to eliminate duplicates Z: 13 20.274 1.815 0.578 0.921 1.000 0.833 CA 1.438 13 residues pruned to eliminate duplicates Z: 17 19.274 1.907 0.265 0.889 1.000 0.938 CB 1.438 17 residues pruned to eliminate duplicates Z: 38 27.511 1.895 0.582 0.669 0.973 0.811 CB 1.326 38 residues pruned to eliminate duplicates Z: 54 25.478 1.875 0.691 0.528 0.868 0.566 CB 1.237 52 residues pruned to eliminate duplicates Z: 6 4.936 1.520 0.623 0.533 0.800 0.600 CB 1.082 Z: 18 20.914 1.840 0.638 0.863 0.941 0.824 CB 1.312 18 residues pruned to eliminate duplicates Z: 40 25.675 1.853 0.596 0.591 0.949 0.692 CB 1.344 40 residues pruned to eliminate duplicates Z: 6 6.546 1.739 0.526 0.414 1.000 1.000 CB 1.207 6 residues pruned to eliminate duplicates Z: 8 6.413 1.595 0.497 0.441 0.857 0.714 CB 1.258 8 residues pruned to eliminate duplicates Z: 12 8.654 1.659 0.633 0.388 0.818 0.545 CA 1.325 Z: 10 6.482 1.553 0.491 0.545 0.889 0.667 CB 1.005 8 residues pruned to eliminate duplicates Z: 18 23.860 1.791 0.945 0.904 0.941 0.529 CB 1.258 18 residues pruned to eliminate duplicates Z: 18 21.182 1.829 0.646 0.864 1.000 0.706 CB 1.252 18 residues pruned to eliminate duplicates Z: 17 25.981 1.943 0.814 0.905 0.938 0.438 CB 1.400 17 residues pruned to eliminate duplicates Z: 7 3.769 1.350 0.711 0.445 0.667 0.500 O 1.057 Z: 70 33.176 1.820 0.677 0.602 0.928 0.681 CB 1.279 65 residues pruned to eliminate duplicates Z: 8 10.546 1.781 0.519 0.768 0.857 0.857 CA 1.355 8 residues pruned to eliminate duplicates Z: 21 12.745 1.687 0.594 0.596 0.800 0.650 CB 1.208 19 residues pruned to eliminate duplicates Z: 37 21.201 1.816 0.543 0.623 0.889 0.694 CB 1.264 37 residues pruned to eliminate duplicates Z: 8 3.442 1.434 0.124 0.533 0.714 0.286 CB 1.094 Z: 9 11.921 1.691 0.376 0.915 1.000 1.000 CB 1.280 9 residues pruned to eliminate duplicates Z: 11 4.566 1.411 0.519 0.422 0.800 0.500 CB 0.913 Z: 6 9.082 1.682 0.378 0.774 1.000 0.800 O 1.375 Z: 12 5.884 1.564 0.138 0.465 0.909 0.545 CB 1.136 12 residues pruned to eliminate duplicates Z: 8 4.517 1.615 0.241 0.454 0.857 0.571 CB 1.042 Z: 7 8.020 1.727 0.346 0.743 1.000 0.833 CB 1.133 7 residues pruned to eliminate duplicates Z: 62 35.213 1.886 0.643 0.625 0.984 0.705 CB 1.314 69 residues pruned to eliminate duplicates Z: 7 10.412 1.661 1.182 0.524 0.833 0.667 CB 1.374 Z: 22 19.683 1.795 0.672 0.680 0.952 0.857 CB 1.273 25 residues pruned to eliminate duplicates Z: 7 10.494 1.763 0.990 0.703 0.833 0.833 CB 1.219 Z: 9 15.963 1.801 0.789 0.853 1.000 0.625 CA 1.294 9 residues pruned to eliminate duplicates Z: 29 18.346 1.900 0.324 0.668 0.929 0.750 CB 1.271 29 residues pruned to eliminate duplicates Z: 7 2.509 1.608 -0.124 0.283 0.833 0.167 CB 1.114 8 residues pruned to eliminate duplicates Z: 17 19.038 1.889 0.490 0.837 0.938 0.750 CB 1.349 17 residues pruned to eliminate duplicates Z: 43 25.557 1.859 0.628 0.584 0.929 0.690 CB 1.294 48 residues pruned to eliminate duplicates Z: 46 24.853 1.836 0.622 0.546 0.933 0.667 CB 1.275 46 residues pruned to eliminate duplicates Z: 48 28.525 1.779 0.646 0.624 0.979 0.681 CB 1.292 48 residues pruned to eliminate duplicates Z: 17 25.030 1.884 0.944 0.930 1.000 0.312 CB 1.195 17 residues pruned to eliminate duplicates Z: 8 10.728 1.756 0.484 0.823 0.857 0.857 CB 1.372 8 residues pruned to eliminate duplicates 6 1.889 1.277 0.036 0.281 0.800 0.400 N 1.022 ? Z: 19 11.139 1.765 0.467 0.486 0.889 0.444 CB 1.156 19 residues pruned to eliminate duplicates Z: 6 6.407 1.532 0.623 0.553 1.000 0.800 CB 1.094 5 residues pruned to eliminate duplicates Z: 13 24.687 1.814 0.862 0.877 1.000 0.583 CA 1.533 13 residues pruned to eliminate duplicates Z: 38 20.229 1.877 0.350 0.626 0.973 0.595 CB 1.197 38 residues pruned to eliminate duplicates Z: 18 24.109 1.839 0.843 0.892 1.000 0.882 CB 1.240 18 residues pruned to eliminate duplicates Z: 9 7.963 1.686 0.650 0.426 0.750 0.625 O 1.458 7 residues pruned to eliminate duplicates Z: 9 5.005 1.468 0.435 0.399 0.750 0.500 CB 1.246 9 residues pruned to eliminate duplicates Z: 34 23.575 1.903 0.515 0.671 0.970 0.758 CB 1.254 34 residues pruned to eliminate duplicates Z: 9 9.687 1.693 0.574 0.864 1.000 0.750 CB 0.942 9 residues pruned to eliminate duplicates 7 1.676 1.440 0.686 0.482 0.667 0.500 CB 0.431 ? Z: 9 2.443 1.534 0.361 0.276 0.625 0.500 CB 0.854 Z: 18 14.824 1.818 0.677 0.485 0.882 0.706 CB 1.358 16 residues pruned to eliminate duplicates Z: 48 27.139 1.851 0.689 0.577 0.915 0.553 CB 1.285 48 residues pruned to eliminate duplicates Z: 43 25.380 1.851 0.700 0.576 0.905 0.643 CB 1.279 43 residues pruned to eliminate duplicates Z: 41 21.211 1.828 0.661 0.493 0.875 0.700 CB 1.272 41 residues pruned to eliminate duplicates Z: 7 9.026 1.745 0.802 0.751 1.000 0.833 CB 0.937 7 residues pruned to eliminate duplicates Z: 7 5.631 1.667 0.084 0.721 1.000 1.000 CB 1.041 7 residues pruned to eliminate duplicates Z: 12 11.052 1.462 0.711 0.863 1.000 0.818 CB 0.977 9 residues pruned to eliminate duplicates Z: 8 4.080 1.567 0.080 0.593 0.857 0.714 CB 0.973 8 residues pruned to eliminate duplicates Z: 10 9.568 1.495 0.624 0.889 1.000 0.778 CB 0.946 10 residues pruned to eliminate duplicates Z: 17 24.979 1.956 0.747 0.916 0.938 0.562 CB 1.376 17 residues pruned to eliminate duplicates Z: 19 20.004 1.857 0.504 0.748 0.944 0.667 CB 1.432 19 residues pruned to eliminate duplicates Z: 27 20.260 1.768 0.597 0.655 0.923 0.769 CB 1.320 27 residues pruned to eliminate duplicates Z: 6 2.629 1.584 0.098 0.306 0.800 0.400 O 1.048 6 residues pruned to eliminate duplicates Z: 40 16.951 1.807 0.361 0.609 0.846 0.744 CB 1.176 34 residues pruned to eliminate duplicates Z: 16 22.533 1.946 0.591 0.901 1.000 0.800 CB 1.341 16 residues pruned to eliminate duplicates Z: 36 25.709 1.875 0.716 0.648 0.943 0.714 CB 1.248 36 residues pruned to eliminate duplicates Z: 18 21.002 1.872 0.514 0.807 0.941 0.529 CB 1.461 18 residues pruned to eliminate duplicates Z: 34 15.781 1.780 0.426 0.611 0.909 0.697 CB 1.072 34 residues pruned to eliminate duplicates Z: 8 6.131 1.730 0.808 0.433 0.714 0.429 CB 1.112 17 residues pruned to eliminate duplicates Z: 13 19.652 1.813 0.464 0.918 1.000 0.917 CA 1.508 13 residues pruned to eliminate duplicates Z: 7 14.978 1.842 0.682 0.862 1.000 1.000 CB 1.450 6 residues pruned to eliminate duplicates Z: 14 13.099 1.736 0.619 0.585 0.923 0.615 CB 1.290 14 residues pruned to eliminate duplicates Z: 10 10.477 1.534 0.719 0.887 1.000 0.778 CB 0.954 10 residues pruned to eliminate duplicates 148 residues left after pruning, divided into chains as follows: A: 5 B: 14 C: 129 CC for partial structure against native data = 33.38 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.420, Connect. = 0.758 for dens.mod. cycle 1 = 0.300, Contrast = 0.493, Connect. = 0.779 for dens.mod. cycle 2 = 0.300, Contrast = 0.594, Connect. = 0.805 for dens.mod. cycle 3 = 0.300, Contrast = 0.609, Connect. = 0.806 for dens.mod. cycle 4 = 0.300, Contrast = 0.622, Connect. = 0.809 for dens.mod. cycle 5 = 0.300, Contrast = 0.628, Connect. = 0.810 for dens.mod. cycle 6 = 0.300, Contrast = 0.633, Connect. = 0.812 for dens.mod. cycle 7 = 0.300, Contrast = 0.635, Connect. = 0.812 for dens.mod. cycle 8 = 0.300, Contrast = 0.636, Connect. = 0.813 for dens.mod. cycle 9 = 0.300, Contrast = 0.638, Connect. = 0.814 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 665 peaks > 0.5 sigma used to seed fragment search Space for about 219 unique residues taking solvent into account 170 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 20.579 1.925 0.654 0.887 0.900 0.700 CA 1.636 B: 8 13.069 1.948 0.584 0.802 0.857 0.571 CA 1.435 C: 18 25.248 1.964 0.726 0.858 0.941 0.765 CA 1.413 D: 18 13.131 1.886 0.436 0.607 0.941 0.824 CB 1.129 E: 17 27.842 2.016 0.759 0.928 1.000 0.812 CB 1.375 18 residues pruned to eliminate duplicates F: 55 29.503 1.958 0.500 0.627 0.944 0.685 CB 1.284 43 residues pruned to eliminate duplicates G: 10 21.985 1.998 0.598 0.916 1.000 0.778 CB 1.621 8 residues pruned to eliminate duplicates H: 12 8.466 1.812 0.608 0.501 0.727 0.727 CB 1.204 I: 8 7.620 1.938 0.045 0.655 1.000 0.571 CB 1.232 J: 53 28.725 1.918 0.668 0.528 0.923 0.615 CB 1.312 28 residues pruned to eliminate duplicates K: 7 5.487 1.634 0.396 0.730 1.000 0.667 CB 0.798 L: 12 22.889 1.936 0.620 0.914 1.000 0.636 CA 1.555 12 residues pruned to eliminate duplicates M: 8 10.691 1.988 0.189 0.901 1.000 1.000 CB 1.220 N: 18 21.201 1.985 0.461 0.862 1.000 0.706 CB 1.302 18 residues pruned to eliminate duplicates O: 11 21.666 1.931 0.781 0.895 0.900 0.700 N 1.586 11 residues pruned to eliminate duplicates P: 69 32.694 1.888 0.605 0.616 0.956 0.632 CB 1.226 55 residues pruned to eliminate duplicates Q: 14 11.583 1.745 0.803 0.397 0.923 0.462 CB 1.234 14 residues pruned to eliminate duplicates R: 13 20.084 1.804 0.571 0.898 1.000 0.917 CA 1.463 13 residues pruned to eliminate duplicates S: 69 36.390 1.917 0.679 0.595 0.941 0.662 CB 1.331 69 residues pruned to eliminate duplicates T: 7 7.500 1.612 0.658 0.601 0.833 0.667 N 1.248 U: 53 27.591 1.899 0.627 0.561 0.904 0.635 CB 1.292 53 residues pruned to eliminate duplicates V: 27 19.352 1.778 0.653 0.492 0.885 0.538 CB 1.472 27 residues pruned to eliminate duplicates W: 44 23.403 1.881 0.502 0.533 0.907 0.651 CB 1.347 34 residues pruned to eliminate duplicates X: 9 9.574 1.621 0.664 0.773 0.875 0.750 CA 1.126 9 residues pruned to eliminate duplicates Y: 11 21.704 1.893 0.899 0.861 0.900 0.700 CB 1.558 11 residues pruned to eliminate duplicates Z: 12 16.005 1.786 0.638 0.854 0.909 0.727 N 1.341 12 residues pruned to eliminate duplicates Z: 21 7.604 1.632 0.309 0.361 0.850 0.300 CB 1.088 9 residues pruned to eliminate duplicates Z: 8 9.132 1.823 0.218 0.660 0.857 0.714 O 1.563 Z: 12 21.312 1.788 0.800 0.879 1.000 0.818 CA 1.448 12 residues pruned to eliminate duplicates Z: 10 10.700 1.708 0.330 0.899 1.000 0.889 CA 1.123 9 residues pruned to eliminate duplicates Z: 22 18.399 1.924 0.461 0.586 0.857 0.667 CB 1.535 22 residues pruned to eliminate duplicates Z: 8 8.022 1.808 0.395 0.605 0.714 0.714 O 1.522 8 residues pruned to eliminate duplicates Z: 23 18.315 1.773 0.832 0.590 0.818 0.591 CB 1.348 23 residues pruned to eliminate duplicates Z: 17 27.658 2.022 0.876 0.909 0.938 0.625 CB 1.380 17 residues pruned to eliminate duplicates Z: 7 8.200 1.532 0.535 0.651 1.000 0.833 O 1.237 6 residues pruned to eliminate duplicates Z: 18 24.443 1.940 0.740 0.850 0.941 0.765 CA 1.382 18 residues pruned to eliminate duplicates Z: 10 9.683 1.648 0.331 0.855 0.889 0.778 CB 1.221 10 residues pruned to eliminate duplicates Z: 17 12.447 1.687 0.767 0.501 0.812 0.750 CB 1.283 31 residues pruned to eliminate duplicates Z: 9 6.459 1.762 0.150 0.854 0.875 0.875 CB 0.951 9 residues pruned to eliminate duplicates Z: 45 29.015 1.944 0.582 0.629 0.977 0.568 CB 1.288 45 residues pruned to eliminate duplicates Z: 38 25.474 1.901 0.579 0.624 0.946 0.595 CB 1.312 38 residues pruned to eliminate duplicates Z: 18 23.694 1.968 0.624 0.875 0.941 0.765 CB 1.389 18 residues pruned to eliminate duplicates Z: 7 5.882 1.513 0.587 0.574 0.833 0.667 O 1.117 Z: 29 21.679 1.819 0.546 0.621 0.893 0.679 CB 1.455 29 residues pruned to eliminate duplicates Z: 6 3.120 1.490 0.602 0.549 0.600 0.600 CA 0.928 6 residues pruned to eliminate duplicates Z: 18 31.102 1.926 1.022 0.945 1.000 0.588 CB 1.340 18 residues pruned to eliminate duplicates Z: 6 6.360 1.802 0.560 0.696 0.600 0.400 O 1.410 6 residues pruned to eliminate duplicates Z: 67 36.444 1.929 0.617 0.598 0.970 0.621 CB 1.352 70 residues pruned to eliminate duplicates Z: 11 20.170 1.912 0.636 0.842 1.000 0.800 CA 1.519 11 residues pruned to eliminate duplicates Z: 67 31.942 1.901 0.543 0.562 0.939 0.667 CB 1.344 67 residues pruned to eliminate duplicates Z: 6 7.141 1.800 -0.071 0.773 1.000 0.800 O 1.500 Z: 12 19.916 1.839 0.701 0.821 1.000 0.818 CA 1.452 12 residues pruned to eliminate duplicates Z: 9 6.126 1.565 0.382 0.610 0.750 0.625 CB 1.203 9 residues pruned to eliminate duplicates Z: 17 21.791 1.907 0.718 0.832 0.938 0.500 CB 1.332 17 residues pruned to eliminate duplicates Z: 13 15.077 1.922 0.296 0.911 1.000 0.917 CB 1.238 13 residues pruned to eliminate duplicates Z: 18 24.693 1.957 0.666 0.861 0.941 0.765 CB 1.435 18 residues pruned to eliminate duplicates Z: 55 25.947 1.923 0.455 0.592 0.852 0.648 CB 1.357 55 residues pruned to eliminate duplicates Z: 10 4.323 1.605 0.176 0.348 0.778 0.444 CB 1.157 10 residues pruned to eliminate duplicates Z: 7 5.533 1.529 0.770 0.505 0.833 0.667 O 0.997 7 residues pruned to eliminate duplicates Z: 64 34.817 1.954 0.544 0.633 0.984 0.762 CB 1.304 64 residues pruned to eliminate duplicates Z: 23 6.282 1.690 0.127 0.280 0.818 0.500 CB 1.103 13 residues pruned to eliminate duplicates Z: 11 20.831 1.922 0.613 0.895 1.000 0.900 CA 1.523 11 residues pruned to eliminate duplicates Z: 18 20.106 1.946 0.438 0.847 0.941 0.706 CB 1.374 18 residues pruned to eliminate duplicates Z: 9 7.488 1.756 0.362 0.795 0.875 0.500 CA 0.977 9 residues pruned to eliminate duplicates Z: 9 5.594 1.763 0.251 0.485 1.000 0.500 CB 0.910 Z: 8 8.030 1.559 1.055 0.466 0.857 0.286 N 1.144 Z: 8 11.459 1.923 0.550 0.784 1.000 0.714 CA 1.132 8 residues pruned to eliminate duplicates Z: 45 27.313 1.917 0.700 0.587 0.932 0.705 CB 1.247 40 residues pruned to eliminate duplicates Z: 68 35.199 1.928 0.578 0.595 0.955 0.642 CB 1.352 68 residues pruned to eliminate duplicates Z: 12 4.735 1.514 0.202 0.386 0.818 0.455 O 1.082 12 residues pruned to eliminate duplicates Z: 9 7.266 1.807 0.342 0.838 1.000 0.750 CB 0.791 9 residues pruned to eliminate duplicates Z: 9 8.448 1.739 0.339 0.610 0.875 0.375 CA 1.321 11 residues pruned to eliminate duplicates Z: 15 16.027 1.958 0.772 0.582 0.929 0.429 CB 1.230 15 residues pruned to eliminate duplicates Z: 18 6.768 1.592 0.492 0.335 0.706 0.294 CB 1.172 18 residues pruned to eliminate duplicates Z: 8 7.715 1.866 0.781 0.483 0.857 0.714 CB 1.041 8 residues pruned to eliminate duplicates Z: 18 30.487 1.923 0.914 0.919 1.000 0.647 CB 1.416 18 residues pruned to eliminate duplicates Z: 52 27.266 1.899 0.593 0.586 0.941 0.667 CB 1.235 52 residues pruned to eliminate duplicates Z: 68 36.008 1.921 0.635 0.590 0.970 0.672 CB 1.325 69 residues pruned to eliminate duplicates Z: 6 3.805 1.744 -0.168 0.724 1.000 0.800 CB 0.958 6 residues pruned to eliminate duplicates Z: 19 21.545 1.791 0.770 0.866 0.889 0.500 CB 1.320 19 residues pruned to eliminate duplicates Z: 7 3.816 1.611 0.547 0.654 0.833 0.667 CB 0.650 7 residues pruned to eliminate duplicates Z: 58 34.845 1.955 0.692 0.643 0.912 0.737 CB 1.337 58 residues pruned to eliminate duplicates Z: 10 8.648 1.629 0.201 0.641 1.000 0.778 CB 1.292 10 residues pruned to eliminate duplicates Z: 11 21.436 1.917 0.635 0.864 1.000 0.800 CA 1.585 11 residues pruned to eliminate duplicates Z: 17 6.005 1.579 0.366 0.490 0.812 0.562 CB 0.865 6 residues pruned to eliminate duplicates Z: 46 29.414 1.933 0.651 0.629 0.956 0.711 CB 1.274 46 residues pruned to eliminate duplicates Z: 11 10.420 1.655 0.671 0.860 0.900 0.700 CB 0.974 11 residues pruned to eliminate duplicates Z: 6 4.742 1.749 -0.171 0.768 1.000 0.600 CB 1.153 Z: 9 3.932 1.459 0.109 0.487 0.875 0.625 CB 0.995 Z: 12 13.528 1.701 0.949 0.689 1.000 0.727 CB 1.035 9 residues pruned to eliminate duplicates Z: 8 8.782 1.752 0.149 0.829 1.000 0.857 CA 1.241 8 residues pruned to eliminate duplicates Z: 42 27.597 1.936 0.747 0.593 0.902 0.683 CB 1.292 42 residues pruned to eliminate duplicates Z: 41 28.013 1.949 0.671 0.642 0.925 0.625 CB 1.287 43 residues pruned to eliminate duplicates Z: 13 19.588 1.777 0.497 0.919 1.000 0.833 CA 1.498 13 residues pruned to eliminate duplicates Z: 6 5.259 1.543 0.811 0.399 1.000 0.400 CA 0.937 Z: 9 6.721 1.914 0.073 0.836 1.000 0.875 CB 0.865 9 residues pruned to eliminate duplicates Z: 51 29.352 1.883 0.558 0.610 0.980 0.700 CB 1.300 51 residues pruned to eliminate duplicates Z: 9 14.917 1.766 0.712 0.846 0.875 0.125 N 1.481 9 residues pruned to eliminate duplicates Z: 6 5.522 1.846 0.149 0.556 1.000 0.800 CB 1.102 Z: 8 12.012 1.919 0.425 0.876 1.000 0.857 CA 1.207 8 residues pruned to eliminate duplicates Z: 41 26.248 1.879 0.551 0.616 0.975 0.700 CB 1.308 41 residues pruned to eliminate duplicates Z: 7 7.362 1.632 0.973 0.663 1.000 0.667 CB 0.803 Z: 62 33.066 1.909 0.689 0.610 0.951 0.721 CB 1.244 62 residues pruned to eliminate duplicates Z: 17 29.206 1.981 1.119 0.894 0.938 0.500 CB 1.331 17 residues pruned to eliminate duplicates Z: 10 8.330 1.590 0.573 0.808 1.000 0.778 CB 0.849 10 residues pruned to eliminate duplicates Z: 24 19.449 1.827 0.454 0.652 0.957 0.739 CA 1.386 24 residues pruned to eliminate duplicates Z: 68 35.340 1.915 0.637 0.614 0.970 0.746 CB 1.274 68 residues pruned to eliminate duplicates Z: 7 5.537 1.780 -0.099 0.759 1.000 0.667 CB 1.120 Z: 7 4.186 1.369 -0.004 0.565 1.000 0.833 O 1.177 7 residues pruned to eliminate duplicates Z: 53 28.839 1.933 0.540 0.611 0.962 0.712 CB 1.258 53 residues pruned to eliminate duplicates Z: 39 27.318 1.918 0.612 0.556 0.974 0.658 CB 1.394 44 residues pruned to eliminate duplicates Z: 7 3.388 1.239 0.306 0.531 0.833 0.667 O 0.995 Z: 13 5.198 1.438 0.321 0.288 0.833 0.333 CB 1.203 8 residues pruned to eliminate duplicates Z: 7 3.682 1.716 -0.004 0.359 1.000 0.667 CB 1.025 7 residues pruned to eliminate duplicates Z: 7 2.013 1.338 0.006 0.269 0.833 0.500 N 0.953 7 residues pruned to eliminate duplicates Z: 6 4.734 1.494 0.574 0.482 0.800 0.400 CB 1.145 Z: 11 14.826 1.842 0.621 0.612 1.000 0.800 CB 1.412 11 residues pruned to eliminate duplicates Z: 8 2.053 1.265 0.225 0.279 0.714 0.286 CB 0.900 Z: 18 14.514 1.781 0.552 0.654 1.000 0.824 CA 1.103 10 residues pruned to eliminate duplicates Z: 8 5.696 1.640 0.656 0.438 1.000 0.571 CB 0.845 Z: 8 5.048 1.605 0.385 0.391 0.857 0.429 CB 1.124 8 residues pruned to eliminate duplicates Z: 8 10.216 1.799 0.453 0.731 1.000 0.429 CB 1.200 8 residues pruned to eliminate duplicates Z: 7 12.634 1.837 1.091 0.655 0.833 0.833 CB 1.395 7 residues pruned to eliminate duplicates Z: 46 25.818 1.916 0.536 0.615 0.933 0.667 CB 1.256 46 residues pruned to eliminate duplicates Z: 26 18.176 1.793 0.464 0.560 0.840 0.600 CB 1.556 26 residues pruned to eliminate duplicates Z: 45 27.515 1.884 0.621 0.561 0.932 0.568 CB 1.374 45 residues pruned to eliminate duplicates Z: 12 4.752 1.540 0.083 0.570 0.909 0.545 CB 0.883 11 residues pruned to eliminate duplicates Z: 13 12.847 1.909 0.660 0.519 0.833 0.583 CB 1.378 13 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 7.710 1.679 0.817 0.725 0.800 0.800 N 1.154 6 residues pruned to eliminate duplicates Z: 12 9.843 1.636 0.476 0.819 1.000 0.636 CA 0.932 8 residues pruned to eliminate duplicates Z: 13 11.565 1.587 0.690 0.880 0.917 0.750 CA 0.984 13 residues pruned to eliminate duplicates Z: 9 9.492 1.823 0.215 0.887 1.000 0.875 CA 1.092 9 residues pruned to eliminate duplicates Z: 12 10.674 1.892 0.354 0.603 1.000 0.727 CA 1.139 12 residues pruned to eliminate duplicates Z: 12 8.072 1.771 0.278 0.584 0.909 0.818 CB 1.091 12 residues pruned to eliminate duplicates Z: 10 11.538 1.881 0.639 0.776 0.889 0.778 CB 1.100 10 residues pruned to eliminate duplicates Z: 16 8.494 1.749 0.620 0.503 0.800 0.467 CB 0.965 16 residues pruned to eliminate duplicates Z: 11 10.145 1.844 0.492 0.700 1.000 0.700 CB 0.972 11 residues pruned to eliminate duplicates Z: 9 7.619 1.760 0.764 0.774 0.875 0.750 CB 0.778 9 residues pruned to eliminate duplicates Z: 16 7.817 1.692 0.531 0.546 0.867 0.600 CB 0.860 16 residues pruned to eliminate duplicates Z: 10 7.582 1.830 0.605 0.710 0.889 0.667 CB 0.800 10 residues pruned to eliminate duplicates Z: 14 8.632 1.778 0.667 0.403 0.615 0.462 N 1.453 14 residues pruned to eliminate duplicates Z: 62 31.310 1.929 0.557 0.627 0.934 0.705 CB 1.268 62 residues pruned to eliminate duplicates Z: 74 29.865 1.867 0.485 0.582 0.945 0.603 CB 1.233 74 residues pruned to eliminate duplicates Z: 72 33.957 1.892 0.601 0.623 0.972 0.620 CB 1.220 72 residues pruned to eliminate duplicates Z: 65 32.395 1.933 0.524 0.630 0.938 0.719 CB 1.297 65 residues pruned to eliminate duplicates Z: 67 31.893 1.921 0.478 0.622 0.955 0.727 CB 1.291 67 residues pruned to eliminate duplicates Z: 58 27.609 1.921 0.534 0.551 0.930 0.544 CB 1.270 58 residues pruned to eliminate duplicates Z: 67 32.289 1.929 0.507 0.623 0.939 0.773 CB 1.295 67 residues pruned to eliminate duplicates Z: 63 34.977 1.951 0.551 0.642 0.984 0.742 CB 1.307 63 residues pruned to eliminate duplicates Z: 38 26.653 1.987 0.611 0.629 0.919 0.703 CB 1.318 38 residues pruned to eliminate duplicates Z: 78 26.704 1.829 0.418 0.580 0.896 0.584 CB 1.212 78 residues pruned to eliminate duplicates Z: 69 37.504 1.931 0.641 0.622 0.971 0.691 CB 1.319 69 residues pruned to eliminate duplicates Z: 46 30.537 1.955 0.626 0.635 1.000 0.711 CB 1.261 46 residues pruned to eliminate duplicates Z: 44 26.956 1.954 0.525 0.600 0.977 0.674 CB 1.284 44 residues pruned to eliminate duplicates Z: 68 35.754 1.929 0.606 0.625 0.985 0.657 CB 1.272 68 residues pruned to eliminate duplicates Z: 47 22.870 1.892 0.486 0.575 0.913 0.630 CB 1.222 47 residues pruned to eliminate duplicates Z: 45 27.913 1.943 0.515 0.620 0.977 0.727 CB 1.306 45 residues pruned to eliminate duplicates Z: 47 27.465 1.913 0.621 0.602 0.935 0.630 CB 1.269 47 residues pruned to eliminate duplicates Z: 49 24.906 1.885 0.539 0.567 0.938 0.625 CB 1.239 49 residues pruned to eliminate duplicates Z: 44 28.143 1.958 0.539 0.675 0.907 0.698 CB 1.336 44 residues pruned to eliminate duplicates Z: 45 27.372 1.932 0.520 0.613 0.977 0.659 CB 1.292 45 residues pruned to eliminate duplicates Z: 52 30.046 1.908 0.628 0.603 0.941 0.725 CB 1.305 52 residues pruned to eliminate duplicates Z: 45 26.160 1.938 0.533 0.599 0.932 0.727 CB 1.296 45 residues pruned to eliminate duplicates Z: 44 25.805 1.928 0.558 0.613 0.977 0.698 CB 1.205 44 residues pruned to eliminate duplicates Z: 45 25.510 1.904 0.547 0.582 0.955 0.659 CB 1.264 45 residues pruned to eliminate duplicates Z: 38 27.927 1.985 0.600 0.640 0.946 0.703 CB 1.340 38 residues pruned to eliminate duplicates Z: 47 29.951 1.932 0.651 0.605 0.957 0.717 CB 1.309 47 residues pruned to eliminate duplicates Z: 41 27.022 1.937 0.653 0.624 0.925 0.725 CB 1.283 41 residues pruned to eliminate duplicates Z: 52 30.577 1.912 0.630 0.607 0.980 0.608 CB 1.266 52 residues pruned to eliminate duplicates Z: 55 29.015 1.932 0.611 0.562 0.907 0.630 CB 1.316 55 residues pruned to eliminate duplicates Z: 44 31.327 1.957 0.681 0.622 0.977 0.674 CB 1.326 44 residues pruned to eliminate duplicates Z: 47 27.670 1.893 0.600 0.631 0.935 0.609 CB 1.275 47 residues pruned to eliminate duplicates Z: 49 25.446 1.884 0.647 0.588 0.917 0.583 CB 1.186 49 residues pruned to eliminate duplicates Z: 75 33.960 1.874 0.607 0.584 0.905 0.716 CB 1.336 75 residues pruned to eliminate duplicates Z: 40 29.808 1.954 0.644 0.629 0.974 0.641 CB 1.351 40 residues pruned to eliminate duplicates Z: 46 28.892 1.932 0.677 0.634 0.933 0.689 CB 1.256 46 residues pruned to eliminate duplicates Z: 44 32.129 1.975 0.617 0.636 1.000 0.767 CB 1.350 44 residues pruned to eliminate duplicates Z: 47 19.775 1.839 0.447 0.548 0.870 0.543 CB 1.203 47 residues pruned to eliminate duplicates Z: 54 31.685 1.951 0.584 0.585 0.962 0.547 CB 1.349 54 residues pruned to eliminate duplicates Z: 46 26.801 1.890 0.659 0.564 0.933 0.578 CB 1.282 46 residues pruned to eliminate duplicates Z: 46 26.363 1.887 0.680 0.606 0.911 0.644 CB 1.229 46 residues pruned to eliminate duplicates Z: 45 28.099 1.926 0.599 0.618 0.977 0.659 CB 1.260 45 residues pruned to eliminate duplicates Z: 46 26.364 1.935 0.562 0.572 0.956 0.600 CB 1.270 46 residues pruned to eliminate duplicates Z: 46 27.477 1.931 0.640 0.582 0.911 0.556 CB 1.311 46 residues pruned to eliminate duplicates Z: 39 28.141 1.943 0.708 0.625 0.921 0.684 CB 1.328 39 residues pruned to eliminate duplicates Z: 66 36.626 1.930 0.646 0.618 0.954 0.615 CB 1.341 66 residues pruned to eliminate duplicates Z: 47 24.796 1.884 0.627 0.562 0.913 0.587 CB 1.230 47 residues pruned to eliminate duplicates Z: 45 28.333 1.913 0.716 0.612 0.909 0.636 CB 1.286 45 residues pruned to eliminate duplicates Z: 47 23.381 1.848 0.495 0.601 0.913 0.652 CB 1.241 47 residues pruned to eliminate duplicates Z: 11 11.609 1.832 0.787 0.510 0.800 0.600 CB 1.388 11 residues pruned to eliminate duplicates Z: 16 14.106 1.802 0.655 0.566 0.933 0.667 CB 1.228 16 residues pruned to eliminate duplicates Z: 64 32.100 1.915 0.601 0.555 0.921 0.587 CB 1.358 64 residues pruned to eliminate duplicates Z: 71 35.129 1.911 0.600 0.573 0.943 0.600 CB 1.356 71 residues pruned to eliminate duplicates Z: 43 29.646 1.955 0.568 0.592 1.000 0.738 CB 1.366 43 residues pruned to eliminate duplicates Z: 28 22.940 1.887 0.697 0.531 1.000 0.630 CB 1.337 28 residues pruned to eliminate duplicates Z: 67 37.822 1.940 0.681 0.601 0.970 0.682 CB 1.337 67 residues pruned to eliminate duplicates Z: 20 15.616 1.842 0.511 0.508 0.895 0.632 CB 1.427 20 residues pruned to eliminate duplicates Z: 72 36.911 1.916 0.621 0.590 0.972 0.592 CB 1.331 72 residues pruned to eliminate duplicates Z: 47 34.058 1.938 0.703 0.622 0.978 0.652 CB 1.386 47 residues pruned to eliminate duplicates Z: 63 37.613 1.941 0.737 0.614 0.935 0.710 CB 1.360 63 residues pruned to eliminate duplicates Z: 72 35.327 1.893 0.616 0.595 0.958 0.676 CB 1.308 72 residues pruned to eliminate duplicates Z: 25 16.518 1.771 0.795 0.457 0.917 0.667 CB 1.210 25 residues pruned to eliminate duplicates Z: 20 12.421 1.744 0.616 0.406 0.895 0.526 CB 1.248 20 residues pruned to eliminate duplicates Z: 67 34.839 1.923 0.602 0.598 0.970 0.652 CB 1.307 67 residues pruned to eliminate duplicates Z: 15 16.492 1.792 0.741 0.612 1.000 0.786 CB 1.270 15 residues pruned to eliminate duplicates Z: 7 6.948 1.646 0.739 0.508 0.833 0.500 CB 1.179 7 residues pruned to eliminate duplicates Z: 14 17.576 1.961 0.285 0.756 1.000 0.692 CA 1.541 14 residues pruned to eliminate duplicates Z: 28 23.417 1.885 0.484 0.637 0.963 0.815 CB 1.472 27 residues pruned to eliminate duplicates Z: 13 24.460 1.824 0.761 0.898 1.000 0.667 CA 1.573 13 residues pruned to eliminate duplicates Z: 44 24.420 1.888 0.541 0.557 0.953 0.558 CB 1.269 44 residues pruned to eliminate duplicates Z: 28 20.914 1.871 0.542 0.548 0.926 0.704 CB 1.437 28 residues pruned to eliminate duplicates Z: 30 23.398 1.851 0.760 0.531 0.897 0.655 CB 1.442 29 residues pruned to eliminate duplicates Z: 11 21.019 1.925 0.553 0.906 1.000 0.700 N 1.580 11 residues pruned to eliminate duplicates Z: 27 20.255 1.882 0.503 0.540 0.923 0.615 CB 1.464 27 residues pruned to eliminate duplicates Z: 94 40.260 1.891 0.659 0.573 0.935 0.602 CB 1.326 96 residues pruned to eliminate duplicates Z: 11 24.750 1.968 0.844 0.838 1.000 0.800 N 1.612 11 residues pruned to eliminate duplicates Z: 38 19.649 1.792 0.560 0.437 0.892 0.459 CB 1.382 38 residues pruned to eliminate duplicates Z: 39 23.074 1.922 0.663 0.489 0.895 0.658 CB 1.323 39 residues pruned to eliminate duplicates Z: 25 18.248 1.851 0.516 0.584 0.875 0.667 CB 1.399 25 residues pruned to eliminate duplicates Z: 31 20.138 1.800 0.474 0.567 0.900 0.733 CB 1.443 31 residues pruned to eliminate duplicates Z: 24 14.967 1.728 0.708 0.559 0.826 0.565 CB 1.209 24 residues pruned to eliminate duplicates Z: 28 22.362 1.869 0.635 0.620 0.852 0.815 CB 1.476 28 residues pruned to eliminate duplicates Z: 40 23.913 1.893 0.576 0.552 0.923 0.667 CB 1.321 40 residues pruned to eliminate duplicates Z: 30 19.919 1.786 0.628 0.529 0.897 0.655 CB 1.379 30 residues pruned to eliminate duplicates Z: 50 23.869 1.851 0.491 0.515 0.918 0.633 CB 1.325 50 residues pruned to eliminate duplicates Z: 21 21.453 1.927 0.729 0.594 0.950 0.600 CA 1.385 21 residues pruned to eliminate duplicates Z: 44 28.092 1.933 0.677 0.572 0.930 0.628 CB 1.325 44 residues pruned to eliminate duplicates Z: 53 24.406 1.841 0.552 0.461 0.923 0.519 CB 1.336 53 residues pruned to eliminate duplicates Z: 43 25.575 1.920 0.624 0.551 0.929 0.738 CB 1.297 43 residues pruned to eliminate duplicates Z: 60 30.379 1.900 0.591 0.520 0.949 0.661 CB 1.352 59 residues pruned to eliminate duplicates Z: 6 2.709 1.487 0.800 0.255 0.600 0.200 N 0.999 6 residues pruned to eliminate duplicates Z: 52 30.657 1.942 0.677 0.550 0.922 0.608 CB 1.362 52 residues pruned to eliminate duplicates Z: 6 2.655 1.288 1.101 0.231 0.600 0.400 O 0.999 6 residues pruned to eliminate duplicates Z: 24 17.610 1.982 0.780 0.452 0.870 0.522 CB 1.257 24 residues pruned to eliminate duplicates Z: 58 27.579 1.898 0.672 0.431 0.895 0.579 CB 1.381 58 residues pruned to eliminate duplicates Z: 59 27.331 1.895 0.636 0.505 0.879 0.586 CB 1.310 59 residues pruned to eliminate duplicates Z: 55 29.417 1.905 0.707 0.567 0.889 0.611 CB 1.298 55 residues pruned to eliminate duplicates Z: 15 13.679 2.021 0.772 0.443 0.786 0.500 CB 1.378 15 residues pruned to eliminate duplicates Z: 16 14.788 1.957 0.780 0.528 0.867 0.467 CB 1.230 16 residues pruned to eliminate duplicates Z: 26 16.323 1.832 0.796 0.447 0.840 0.360 CB 1.248 30 residues pruned to eliminate duplicates Z: 6 4.180 1.526 0.812 0.383 0.600 0.400 CB 1.275 6 residues pruned to eliminate duplicates Z: 17 17.594 1.943 0.851 0.469 0.938 0.375 CB 1.346 17 residues pruned to eliminate duplicates Z: 55 31.341 1.895 0.689 0.556 0.944 0.593 CB 1.336 55 residues pruned to eliminate duplicates 152 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 140 CC for partial structure against native data = 36.52 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.444, Connect. = 0.763 for dens.mod. cycle 1 = 0.300, Contrast = 0.510, Connect. = 0.781 for dens.mod. cycle 2 = 0.300, Contrast = 0.607, Connect. = 0.805 for dens.mod. cycle 3 = 0.300, Contrast = 0.616, Connect. = 0.808 for dens.mod. cycle 4 = 0.300, Contrast = 0.626, Connect. = 0.810 for dens.mod. cycle 5 = 0.300, Contrast = 0.629, Connect. = 0.811 for dens.mod. cycle 6 = 0.300, Contrast = 0.634, Connect. = 0.812 for dens.mod. cycle 7 = 0.300, Contrast = 0.634, Connect. = 0.812 for dens.mod. cycle 8 = 0.300, Contrast = 0.637, Connect. = 0.813 for dens.mod. cycle 9 = 0.300, Contrast = 0.636, Connect. = 0.813 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 659 peaks > 0.5 sigma used to seed fragment search Space for about 219 unique residues taking solvent into account 166 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 21.041 1.899 0.518 0.885 0.941 0.824 CB 1.358 B: 11 20.236 1.791 0.977 0.890 1.000 0.600 N 1.301 C: 13 19.804 1.826 0.613 0.928 1.000 0.667 CA 1.359 12 residues pruned to eliminate duplicates D: 9 11.212 1.817 0.366 0.790 1.000 0.500 CA 1.238 E: 51 27.184 1.937 0.549 0.603 0.920 0.560 CB 1.262 27 residues pruned to eliminate duplicates F: 13 17.699 1.783 0.531 0.897 1.000 0.667 CA 1.340 13 residues pruned to eliminate duplicates G: 48 18.251 1.808 0.442 0.407 0.894 0.426 CB 1.260 H: 13 6.988 1.678 0.420 0.379 0.833 0.583 CB 1.156 I: 11 22.264 1.959 0.669 0.881 1.000 0.800 CB 1.559 11 residues pruned to eliminate duplicates J: 47 28.846 1.936 0.700 0.569 0.957 0.696 CB 1.263 46 residues pruned to eliminate duplicates K: 17 22.488 1.913 0.577 0.916 1.000 0.688 CB 1.316 17 residues pruned to eliminate duplicates L: 6 5.811 1.749 0.246 0.495 1.000 0.800 CB 1.198 6 residues pruned to eliminate duplicates M: 7 10.798 1.785 0.670 0.573 1.000 0.500 CB 1.378 N: 14 16.999 1.950 0.317 0.771 1.000 0.692 CA 1.443 12 residues pruned to eliminate duplicates O: 6 9.386 1.894 0.472 0.726 1.000 0.400 CB 1.229 6 residues pruned to eliminate duplicates P: 42 23.211 1.879 0.576 0.536 0.951 0.610 CB 1.243 24 residues pruned to eliminate duplicates Q: 18 24.551 1.938 0.773 0.895 1.000 0.588 CB 1.242 18 residues pruned to eliminate duplicates R: 46 24.161 1.877 0.483 0.575 0.933 0.644 CB 1.289 40 residues pruned to eliminate duplicates S: 57 32.192 1.903 0.598 0.599 1.000 0.571 CB 1.288 58 residues pruned to eliminate duplicates T: 19 19.344 1.841 0.569 0.861 0.889 0.722 CB 1.305 19 residues pruned to eliminate duplicates U: 8 7.803 1.635 0.474 0.591 0.857 0.714 CB 1.309 8 residues pruned to eliminate duplicates V: 40 23.947 1.930 0.490 0.636 0.923 0.769 CB 1.272 37 residues pruned to eliminate duplicates W: 6 4.936 1.443 0.858 0.299 1.000 0.400 CA 1.030 X: 9 10.654 1.727 0.884 0.891 0.875 0.625 CB 0.951 9 residues pruned to eliminate duplicates Y: 12 17.402 1.952 0.482 0.882 0.909 0.818 CA 1.443 12 residues pruned to eliminate duplicates Z: 13 18.286 1.822 0.685 0.842 1.000 0.583 CB 1.281 13 residues pruned to eliminate duplicates Z: 18 20.713 1.953 0.460 0.848 0.941 0.588 CA 1.389 18 residues pruned to eliminate duplicates Z: 48 28.335 1.957 0.715 0.510 0.957 0.574 CB 1.273 48 residues pruned to eliminate duplicates Z: 44 31.630 1.970 0.878 0.569 0.953 0.651 CB 1.279 44 residues pruned to eliminate duplicates Z: 26 17.517 1.782 0.663 0.498 0.960 0.720 CB 1.234 26 residues pruned to eliminate duplicates Z: 6 2.511 1.485 0.086 0.476 0.800 0.600 CB 0.892 Z: 27 13.326 1.860 0.299 0.514 0.885 0.654 CB 1.206 27 residues pruned to eliminate duplicates Z: 22 10.747 1.837 0.372 0.494 0.857 0.571 CB 1.093 22 residues pruned to eliminate duplicates Z: 12 7.536 1.638 0.572 0.604 0.818 0.636 CB 0.977 12 residues pruned to eliminate duplicates Z: 7 9.909 1.927 0.368 0.779 0.833 0.333 CA 1.441 7 residues pruned to eliminate duplicates Z: 11 17.617 1.845 0.804 0.880 1.000 0.900 CA 1.213 11 residues pruned to eliminate duplicates Z: 18 20.836 1.984 0.441 0.871 0.941 0.824 CB 1.370 18 residues pruned to eliminate duplicates Z: 18 25.512 1.900 0.856 0.928 1.000 0.353 CB 1.229 18 residues pruned to eliminate duplicates Z: 6 11.349 1.972 0.282 0.834 1.000 0.800 CA 1.506 6 residues pruned to eliminate duplicates Z: 16 19.218 1.981 0.805 0.629 0.933 0.667 CB 1.317 16 residues pruned to eliminate duplicates Z: 9 10.787 1.772 0.537 0.787 1.000 0.750 CB 1.087 9 residues pruned to eliminate duplicates Z: 38 19.593 1.913 0.494 0.516 0.892 0.541 CB 1.243 38 residues pruned to eliminate duplicates 6 0.972 1.440 0.508 0.293 0.600 0.400 CB 0.421 ? Z: 6 3.800 1.791 -0.295 0.767 1.000 0.800 CA 1.062 Z: 8 15.348 1.992 0.555 0.813 1.000 0.571 CA 1.426 8 residues pruned to eliminate duplicates Z: 68 34.771 1.875 0.639 0.614 0.955 0.672 CB 1.300 71 residues pruned to eliminate duplicates Z: 10 4.345 1.503 0.127 0.398 0.778 0.444 O 1.224 9 residues pruned to eliminate duplicates Z: 8 9.570 1.843 0.330 0.884 1.000 0.857 CB 1.065 8 residues pruned to eliminate duplicates Z: 26 13.499 1.769 0.480 0.490 0.920 0.560 CB 1.132 27 residues pruned to eliminate duplicates Z: 7 7.941 1.953 0.369 0.419 1.000 0.667 CA 1.319 7 residues pruned to eliminate duplicates Z: 9 8.105 1.691 0.144 0.907 1.000 1.000 CB 1.052 9 residues pruned to eliminate duplicates Z: 17 17.644 1.901 0.384 0.891 1.000 0.750 CB 1.205 17 residues pruned to eliminate duplicates Z: 6 12.661 1.999 0.394 0.835 1.000 0.600 CB 1.522 6 residues pruned to eliminate duplicates Z: 63 31.922 1.917 0.562 0.622 0.968 0.694 CB 1.247 63 residues pruned to eliminate duplicates Z: 8 15.672 1.926 1.091 0.667 0.857 0.857 N 1.470 Z: 11 9.181 1.610 0.742 0.394 0.900 0.400 CB 1.286 11 residues pruned to eliminate duplicates Z: 61 26.952 1.848 0.568 0.551 0.917 0.617 CB 1.247 61 residues pruned to eliminate duplicates Z: 25 10.657 1.739 0.317 0.402 0.792 0.500 CB 1.330 32 residues pruned to eliminate duplicates Z: 9 21.286 2.028 0.707 0.882 1.000 0.750 CB 1.574 9 residues pruned to eliminate duplicates Z: 9 8.339 1.711 0.256 0.814 0.875 0.375 CB 1.194 9 residues pruned to eliminate duplicates Z: 46 29.402 1.913 0.641 0.592 0.978 0.644 CB 1.309 46 residues pruned to eliminate duplicates Z: 7 6.322 1.462 0.258 0.698 1.000 0.833 CA 1.171 6 residues pruned to eliminate duplicates Z: 9 11.172 1.826 0.385 0.794 1.000 0.625 CA 1.207 9 residues pruned to eliminate duplicates Z: 13 5.927 1.698 0.149 0.447 0.917 0.500 CB 1.010 Z: 55 29.135 1.910 0.650 0.532 0.907 0.574 CB 1.344 55 residues pruned to eliminate duplicates Z: 13 10.014 1.805 0.399 0.464 0.917 0.750 CB 1.296 14 residues pruned to eliminate duplicates Z: 12 15.832 1.814 0.680 0.813 0.909 0.545 CB 1.313 12 residues pruned to eliminate duplicates Z: 8 11.001 1.810 0.369 0.883 1.000 0.857 CB 1.212 8 residues pruned to eliminate duplicates Z: 12 16.710 1.953 0.320 0.851 1.000 0.909 CA 1.447 12 residues pruned to eliminate duplicates Z: 40 26.735 1.958 0.435 0.646 0.974 0.744 CB 1.365 40 residues pruned to eliminate duplicates Z: 48 25.206 1.900 0.500 0.580 0.957 0.638 CB 1.247 48 residues pruned to eliminate duplicates Z: 63 35.047 1.915 0.647 0.618 0.968 0.677 CB 1.304 64 residues pruned to eliminate duplicates Z: 67 36.563 1.923 0.643 0.596 0.955 0.652 CB 1.362 67 residues pruned to eliminate duplicates Z: 9 9.040 1.690 0.528 0.820 1.000 0.500 CB 0.938 Z: 6 3.211 1.404 0.557 0.507 0.800 0.800 CB 0.816 Z: 23 19.846 1.767 0.771 0.577 0.909 0.727 CB 1.381 33 residues pruned to eliminate duplicates Z: 12 5.294 1.662 0.482 0.297 0.636 0.545 CB 1.278 12 residues pruned to eliminate duplicates Z: 6 4.715 1.757 0.099 0.865 0.800 0.600 CB 1.000 6 residues pruned to eliminate duplicates Z: 41 22.992 1.839 0.504 0.574 0.950 0.625 CB 1.288 41 residues pruned to eliminate duplicates Z: 9 9.533 1.680 0.577 0.751 0.875 0.625 CA 1.163 9 residues pruned to eliminate duplicates Z: 11 16.513 1.994 0.264 0.916 1.000 1.000 CA 1.463 11 residues pruned to eliminate duplicates Z: 19 25.047 1.819 0.819 0.913 0.944 0.500 CB 1.338 19 residues pruned to eliminate duplicates Z: 18 18.954 1.876 0.522 0.833 0.882 0.529 CB 1.369 18 residues pruned to eliminate duplicates Z: 6 4.243 1.670 0.124 0.480 0.800 0.800 O 1.290 Z: 19 24.180 1.876 0.728 0.870 1.000 0.667 CB 1.283 19 residues pruned to eliminate duplicates Z: 12 7.056 1.782 0.270 0.556 0.909 0.545 CB 0.979 9 residues pruned to eliminate duplicates Z: 26 18.703 1.814 0.455 0.617 0.960 0.680 CB 1.321 26 residues pruned to eliminate duplicates Z: 24 23.399 1.954 0.732 0.723 1.000 0.696 CB 1.178 24 residues pruned to eliminate duplicates Z: 46 27.766 1.922 0.575 0.615 0.933 0.689 CB 1.314 46 residues pruned to eliminate duplicates Z: 19 26.335 1.979 0.643 0.883 1.000 0.611 CB 1.381 19 residues pruned to eliminate duplicates Z: 44 31.425 1.962 0.608 0.642 0.977 0.628 CB 1.362 44 residues pruned to eliminate duplicates Z: 70 30.727 1.917 0.507 0.574 0.913 0.638 CB 1.306 70 residues pruned to eliminate duplicates Z: 15 12.307 1.718 0.635 0.533 0.929 0.714 CB 1.220 15 residues pruned to eliminate duplicates Z: 17 17.853 1.899 0.806 0.901 0.875 0.625 CB 1.062 17 residues pruned to eliminate duplicates Z: 64 32.806 1.898 0.616 0.581 0.952 0.603 CB 1.309 63 residues pruned to eliminate duplicates Z: 25 13.831 1.760 0.549 0.511 0.917 0.792 CB 1.117 25 residues pruned to eliminate duplicates Z: 6 2.835 1.653 -0.174 0.639 1.000 0.600 CB 0.815 Z: 18 22.077 1.926 0.574 0.864 0.941 0.647 CB 1.376 18 residues pruned to eliminate duplicates Z: 36 20.117 1.802 0.680 0.502 0.971 0.629 CB 1.153 36 residues pruned to eliminate duplicates Z: 58 33.434 1.939 0.689 0.600 0.947 0.596 CB 1.298 58 residues pruned to eliminate duplicates Z: 11 5.758 1.469 0.698 0.450 0.900 0.600 CB 0.853 11 residues pruned to eliminate duplicates Z: 67 31.322 1.902 0.509 0.606 0.955 0.697 CB 1.272 67 residues pruned to eliminate duplicates Z: 10 8.208 1.821 0.563 0.744 0.778 0.444 CB 0.994 10 residues pruned to eliminate duplicates Z: 67 32.336 1.914 0.418 0.612 1.000 0.727 CB 1.319 67 residues pruned to eliminate duplicates Z: 8 2.041 1.414 0.096 0.312 0.571 0.429 CB 1.072 8 residues pruned to eliminate duplicates Z: 31 19.907 1.800 0.401 0.573 0.967 0.700 CB 1.390 31 residues pruned to eliminate duplicates Z: 18 8.017 1.566 0.355 0.489 0.882 0.647 CA 1.050 18 residues pruned to eliminate duplicates Z: 6 2.554 1.527 0.375 0.324 0.800 0.400 CB 0.825 Z: 46 28.775 1.930 0.555 0.644 0.956 0.733 CB 1.308 46 residues pruned to eliminate duplicates Z: 11 19.916 1.927 0.550 0.892 1.000 0.800 N 1.514 11 residues pruned to eliminate duplicates Z: 69 33.250 1.908 0.614 0.586 0.956 0.676 CB 1.261 69 residues pruned to eliminate duplicates Z: 51 26.721 1.882 0.531 0.593 0.900 0.660 CB 1.333 51 residues pruned to eliminate duplicates Z: 8 6.502 1.757 0.063 0.649 1.000 0.429 CB 1.145 Z: 11 5.352 1.698 0.033 0.480 0.900 0.400 CB 1.094 4 residues pruned to eliminate duplicates Z: 11 3.922 1.503 -0.002 0.365 0.800 0.600 CB 1.195 11 residues pruned to eliminate duplicates Z: 14 7.536 1.525 0.433 0.580 0.923 0.692 CB 0.960 10 residues pruned to eliminate duplicates Z: 6 4.192 1.546 0.802 0.419 0.800 0.600 CB 0.915 6 residues pruned to eliminate duplicates Z: 30 13.297 1.826 0.412 0.433 0.931 0.517 CB 1.103 30 residues pruned to eliminate duplicates Z: 52 26.886 1.931 0.562 0.589 0.941 0.549 CB 1.217 52 residues pruned to eliminate duplicates Z: 24 18.361 1.901 0.420 0.602 0.913 0.783 CB 1.409 26 residues pruned to eliminate duplicates Z: 45 21.529 1.852 0.539 0.481 0.886 0.523 CB 1.309 45 residues pruned to eliminate duplicates Z: 42 25.713 1.919 0.609 0.589 0.927 0.610 CB 1.288 42 residues pruned to eliminate duplicates Z: 45 21.353 1.830 0.505 0.521 0.864 0.568 CB 1.326 45 residues pruned to eliminate duplicates Z: 31 20.648 1.901 0.477 0.591 0.900 0.767 CB 1.366 31 residues pruned to eliminate duplicates 9 1.846 1.617 0.028 0.287 0.625 0.250 CB 0.799 ? Z: 9 14.268 1.834 0.608 0.877 0.875 0.375 CA 1.420 9 residues pruned to eliminate duplicates Z: 19 14.809 1.818 0.439 0.585 0.889 0.556 CB 1.384 19 residues pruned to eliminate duplicates Z: 45 27.744 1.905 0.598 0.607 0.977 0.727 CB 1.270 45 residues pruned to eliminate duplicates Z: 7 5.435 1.492 0.119 0.726 1.000 0.500 C 1.083 Using tripeptides from previous cycle as seeds Z: 7 2.171 1.170 0.507 0.288 0.667 0.333 O 0.956 7 residues pruned to eliminate duplicates Z: 70 33.373 1.910 0.489 0.603 0.971 0.667 CB 1.318 70 residues pruned to eliminate duplicates Z: 67 31.105 1.931 0.441 0.626 0.909 0.712 CB 1.343 67 residues pruned to eliminate duplicates Z: 68 35.094 1.932 0.556 0.640 0.970 0.761 CB 1.289 72 residues pruned to eliminate duplicates Z: 6 3.203 1.475 0.251 0.311 1.000 0.800 CB 0.958 6 residues pruned to eliminate duplicates Z: 67 33.875 1.941 0.586 0.604 0.924 0.652 CB 1.327 67 residues pruned to eliminate duplicates Z: 61 33.475 1.949 0.580 0.566 0.933 0.683 CB 1.411 61 residues pruned to eliminate duplicates Z: 57 31.878 1.934 0.560 0.645 0.929 0.714 CB 1.327 57 residues pruned to eliminate duplicates Z: 43 22.953 1.913 0.559 0.581 0.929 0.619 CB 1.183 43 residues pruned to eliminate duplicates Z: 67 36.558 1.945 0.580 0.629 0.955 0.712 CB 1.359 68 residues pruned to eliminate duplicates Z: 6 2.451 1.312 0.560 0.226 0.800 0.400 N 0.922 6 residues pruned to eliminate duplicates Z: 42 26.791 1.947 0.590 0.626 0.951 0.585 CB 1.262 42 residues pruned to eliminate duplicates Z: 69 32.933 1.915 0.548 0.584 0.941 0.647 CB 1.320 69 residues pruned to eliminate duplicates Z: 46 27.893 1.944 0.579 0.588 0.933 0.689 CB 1.333 46 residues pruned to eliminate duplicates Z: 38 23.249 1.928 0.578 0.654 0.892 0.703 CB 1.221 38 residues pruned to eliminate duplicates Z: 66 36.406 1.924 0.621 0.621 0.969 0.754 CB 1.332 66 residues pruned to eliminate duplicates Z: 46 29.017 1.927 0.608 0.606 0.956 0.689 CB 1.321 46 residues pruned to eliminate duplicates Z: 44 30.689 1.973 0.614 0.618 0.977 0.651 CB 1.346 44 residues pruned to eliminate duplicates Z: 47 26.806 1.892 0.650 0.598 0.913 0.587 CB 1.263 47 residues pruned to eliminate duplicates Z: 49 29.713 1.885 0.615 0.600 1.000 0.688 CB 1.281 49 residues pruned to eliminate duplicates Z: 49 27.536 1.895 0.613 0.535 0.958 0.562 CB 1.310 49 residues pruned to eliminate duplicates Z: 52 30.235 1.934 0.641 0.608 0.941 0.686 CB 1.279 52 residues pruned to eliminate duplicates Z: 46 30.048 1.926 0.686 0.616 0.956 0.600 CB 1.294 46 residues pruned to eliminate duplicates Z: 45 32.436 1.938 0.690 0.639 0.977 0.705 CB 1.342 45 residues pruned to eliminate duplicates Z: 67 36.001 1.931 0.667 0.620 0.924 0.667 CB 1.330 67 residues pruned to eliminate duplicates Z: 46 29.738 1.932 0.665 0.617 0.956 0.622 CB 1.290 46 residues pruned to eliminate duplicates Z: 46 27.146 1.920 0.600 0.609 0.956 0.511 CB 1.244 46 residues pruned to eliminate duplicates Z: 47 31.381 1.945 0.708 0.621 0.957 0.674 CB 1.299 47 residues pruned to eliminate duplicates Z: 41 28.297 1.931 0.672 0.608 0.925 0.525 CB 1.353 41 residues pruned to eliminate duplicates Z: 45 30.365 1.946 0.608 0.644 0.977 0.659 CB 1.308 45 residues pruned to eliminate duplicates Z: 45 27.491 1.938 0.596 0.603 0.955 0.614 CB 1.272 45 residues pruned to eliminate duplicates Z: 65 33.714 1.938 0.598 0.609 0.953 0.578 CB 1.287 65 residues pruned to eliminate duplicates Z: 60 28.446 1.851 0.712 0.576 0.932 0.542 CB 1.165 89 residues pruned to eliminate duplicates Z: 19 26.163 2.037 0.788 0.799 0.944 0.556 CB 1.380 19 residues pruned to eliminate duplicates Z: 68 32.652 1.928 0.630 0.556 0.925 0.537 CB 1.299 68 residues pruned to eliminate duplicates Z: 45 24.657 1.945 0.429 0.634 0.909 0.636 CB 1.298 28 residues pruned to eliminate duplicates Z: 10 6.194 1.454 0.501 0.397 1.000 0.222 N 1.055 10 residues pruned to eliminate duplicates Z: 40 31.193 1.994 0.650 0.632 1.000 0.538 CB 1.340 40 residues pruned to eliminate duplicates Z: 46 31.016 1.958 0.684 0.605 0.978 0.689 CB 1.297 46 residues pruned to eliminate duplicates Z: 55 29.425 1.917 0.574 0.573 0.944 0.500 CB 1.309 55 residues pruned to eliminate duplicates Z: 49 27.196 1.924 0.701 0.574 0.917 0.583 CB 1.218 49 residues pruned to eliminate duplicates Z: 46 31.243 1.933 0.670 0.599 0.978 0.644 CB 1.343 46 residues pruned to eliminate duplicates Z: 46 29.984 1.946 0.717 0.620 0.933 0.644 CB 1.280 46 residues pruned to eliminate duplicates Z: 68 33.838 1.924 0.634 0.571 0.940 0.657 CB 1.306 68 residues pruned to eliminate duplicates Z: 47 31.088 1.909 0.671 0.591 0.978 0.522 CB 1.346 47 residues pruned to eliminate duplicates Z: 46 28.825 1.929 0.726 0.569 0.911 0.511 CB 1.326 46 residues pruned to eliminate duplicates Z: 61 33.844 1.936 0.711 0.591 0.917 0.600 CB 1.319 61 residues pruned to eliminate duplicates Z: 69 34.929 1.913 0.574 0.591 0.956 0.647 CB 1.350 69 residues pruned to eliminate duplicates Z: 63 30.865 1.897 0.571 0.620 0.919 0.677 CB 1.277 63 residues pruned to eliminate duplicates Z: 42 24.783 1.916 0.569 0.562 0.927 0.537 CB 1.308 42 residues pruned to eliminate duplicates Z: 53 28.068 1.918 0.550 0.561 0.962 0.577 CB 1.284 53 residues pruned to eliminate duplicates Z: 67 32.167 1.926 0.564 0.547 0.939 0.591 CB 1.337 67 residues pruned to eliminate duplicates Z: 61 33.628 1.953 0.658 0.581 0.950 0.550 CB 1.306 61 residues pruned to eliminate duplicates Z: 65 30.942 1.919 0.595 0.556 0.938 0.625 CB 1.277 65 residues pruned to eliminate duplicates Z: 61 32.197 1.916 0.625 0.635 0.950 0.717 CB 1.238 61 residues pruned to eliminate duplicates Z: 67 30.727 1.885 0.602 0.575 0.924 0.591 CB 1.261 67 residues pruned to eliminate duplicates Z: 15 9.308 1.766 0.475 0.374 0.857 0.500 CB 1.274 15 residues pruned to eliminate duplicates Z: 7 4.095 1.652 0.894 0.215 0.667 0.333 CB 1.120 Z: 6 4.271 1.391 1.058 0.416 0.800 0.600 N 0.911 8 residues pruned to eliminate duplicates Z: 7 2.996 1.312 0.106 0.429 0.833 0.667 CA 1.089 Z: 14 17.071 1.955 0.342 0.762 1.000 0.615 CA 1.430 21 residues pruned to eliminate duplicates Z: 53 26.174 1.929 0.527 0.543 0.923 0.635 CB 1.280 53 residues pruned to eliminate duplicates Z: 28 19.639 1.840 0.444 0.644 0.963 0.815 CB 1.292 26 residues pruned to eliminate duplicates Z: 12 17.940 1.958 0.411 0.938 1.000 0.909 CA 1.361 12 residues pruned to eliminate duplicates Z: 28 18.709 1.825 0.519 0.596 0.926 0.630 CB 1.280 28 residues pruned to eliminate duplicates Z: 44 27.327 1.956 0.655 0.567 0.953 0.605 CB 1.266 44 residues pruned to eliminate duplicates Z: 42 21.439 1.871 0.534 0.573 0.927 0.634 CB 1.173 42 residues pruned to eliminate duplicates Z: 24 14.278 1.886 0.333 0.495 0.870 0.696 CB 1.369 24 residues pruned to eliminate duplicates Z: 18 17.459 1.895 0.633 0.608 0.941 0.765 CB 1.312 18 residues pruned to eliminate duplicates Z: 24 18.564 1.886 0.465 0.576 0.957 0.739 CB 1.360 24 residues pruned to eliminate duplicates Z: 31 17.451 1.803 0.454 0.566 0.900 0.733 CB 1.267 31 residues pruned to eliminate duplicates Z: 21 19.576 1.999 0.563 0.585 0.900 0.650 CB 1.435 21 residues pruned to eliminate duplicates Z: 16 18.842 1.964 0.772 0.609 0.933 0.733 CB 1.350 16 residues pruned to eliminate duplicates Z: 25 21.896 1.952 0.557 0.592 0.958 0.833 CB 1.405 25 residues pruned to eliminate duplicates Z: 42 22.140 1.865 0.539 0.553 0.951 0.634 CB 1.203 42 residues pruned to eliminate duplicates Z: 41 24.499 1.869 0.667 0.554 0.950 0.625 CB 1.242 41 residues pruned to eliminate duplicates Z: 32 23.616 1.948 0.765 0.534 0.935 0.581 CB 1.276 32 residues pruned to eliminate duplicates Z: 31 20.691 1.852 0.514 0.584 0.933 0.633 CB 1.332 31 residues pruned to eliminate duplicates Z: 27 19.039 1.919 0.528 0.543 0.923 0.692 CB 1.322 27 residues pruned to eliminate duplicates Z: 24 18.416 1.947 0.794 0.498 0.957 0.652 CB 1.151 24 residues pruned to eliminate duplicates Z: 41 25.338 1.908 0.636 0.552 0.950 0.600 CB 1.283 42 residues pruned to eliminate duplicates Z: 6 2.423 1.546 0.837 0.412 0.800 0.200 CB 0.523 6 residues pruned to eliminate duplicates Z: 40 21.468 1.933 0.363 0.549 0.974 0.564 CB 1.277 41 residues pruned to eliminate duplicates Z: 6 4.402 1.375 1.185 0.260 1.000 0.400 CB 0.861 6 residues pruned to eliminate duplicates Z: 52 28.000 1.927 0.629 0.535 0.922 0.608 CB 1.309 52 residues pruned to eliminate duplicates Z: 72 28.671 1.875 0.588 0.502 0.930 0.577 CB 1.226 72 residues pruned to eliminate duplicates Z: 55 29.019 1.902 0.654 0.547 0.907 0.574 CB 1.321 55 residues pruned to eliminate duplicates Z: 53 24.382 1.882 0.621 0.484 0.923 0.538 CB 1.221 53 residues pruned to eliminate duplicates Z: 25 20.932 2.001 0.806 0.494 0.917 0.542 CB 1.298 25 residues pruned to eliminate duplicates Z: 38 17.891 1.805 0.628 0.468 0.865 0.676 CB 1.196 38 residues pruned to eliminate duplicates Z: 9 16.446 2.053 0.821 0.631 0.875 0.625 CB 1.572 9 residues pruned to eliminate duplicates Z: 66 26.839 1.860 0.562 0.478 0.923 0.554 CB 1.269 66 residues pruned to eliminate duplicates Z: 13 11.301 1.786 0.671 0.389 0.917 0.250 CB 1.342 13 residues pruned to eliminate duplicates Z: 70 31.194 1.844 0.681 0.521 0.928 0.609 CB 1.279 68 residues pruned to eliminate duplicates Z: 7 7.486 1.655 0.404 0.635 1.000 1.000 CB 1.160 7 residues pruned to eliminate duplicates Z: 24 13.283 1.743 0.607 0.475 0.870 0.522 CB 1.167 24 residues pruned to eliminate duplicates Z: 8 9.712 1.789 0.400 0.841 1.000 0.571 CB 1.093 8 residues pruned to eliminate duplicates Z: 15 8.773 1.730 0.565 0.573 0.929 0.357 CB 0.869 15 residues pruned to eliminate duplicates Z: 16 12.431 1.769 0.620 0.573 0.933 0.733 CB 1.118 16 residues pruned to eliminate duplicates Z: 25 12.803 1.746 0.577 0.440 0.917 0.542 CB 1.101 25 residues pruned to eliminate duplicates Z: 25 18.294 1.763 0.576 0.641 1.000 0.833 CB 1.179 25 residues pruned to eliminate duplicates Z: 15 13.158 1.840 0.559 0.507 0.929 0.714 CA 1.311 15 residues pruned to eliminate duplicates Z: 18 13.254 1.725 0.748 0.500 0.941 0.706 CB 1.133 18 residues pruned to eliminate duplicates Z: 92 37.559 1.895 0.650 0.551 0.956 0.670 CB 1.254 97 residues pruned to eliminate duplicates Z: 19 12.251 1.821 0.479 0.528 0.889 0.667 CA 1.173 19 residues pruned to eliminate duplicates Z: 19 17.603 1.818 0.708 0.651 1.000 0.833 CA 1.161 19 residues pruned to eliminate duplicates Z: 28 15.314 1.759 0.583 0.529 0.852 0.778 CB 1.208 28 residues pruned to eliminate duplicates Z: 22 14.977 1.755 0.579 0.538 0.952 0.667 CB 1.193 22 residues pruned to eliminate duplicates 133 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 10 D: 110 CC for partial structure against native data = 30.62 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.447, Connect. = 0.753 for dens.mod. cycle 1 = 0.300, Contrast = 0.519, Connect. = 0.774 for dens.mod. cycle 2 = 0.300, Contrast = 0.613, Connect. = 0.801 for dens.mod. cycle 3 = 0.300, Contrast = 0.623, Connect. = 0.804 for dens.mod. cycle 4 = 0.300, Contrast = 0.631, Connect. = 0.806 for dens.mod. cycle 5 = 0.300, Contrast = 0.633, Connect. = 0.807 for dens.mod. cycle 6 = 0.300, Contrast = 0.636, Connect. = 0.808 for dens.mod. cycle 7 = 0.300, Contrast = 0.637, Connect. = 0.809 for dens.mod. cycle 8 = 0.300, Contrast = 0.638, Connect. = 0.810 for dens.mod. cycle 9 = 0.300, Contrast = 0.637, Connect. = 0.810 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 682 peaks > 0.5 sigma used to seed fragment search Space for about 219 unique residues taking solvent into account 173 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 7.784 1.708 0.176 0.841 0.857 0.429 CB 1.274 B: 11 20.840 1.866 0.701 0.889 1.000 0.800 N 1.494 C: 8 15.925 1.925 0.635 0.824 1.000 0.429 CB 1.444 7 residues pruned to eliminate duplicates D: 15 19.958 2.056 0.409 0.936 0.929 0.929 CB 1.381 E: 11 22.351 2.022 0.781 0.868 0.900 0.700 CB 1.594 12 residues pruned to eliminate duplicates F: 12 16.220 1.901 0.431 0.897 0.909 0.818 CA 1.416 12 residues pruned to eliminate duplicates G: 12 14.810 1.914 0.399 0.789 0.909 0.455 CB 1.423 12 residues pruned to eliminate duplicates H: 8 6.393 1.856 0.259 0.546 0.714 0.571 CA 1.383 I: 7 8.580 1.848 0.690 0.547 0.833 0.667 CB 1.286 J: 44 25.527 1.894 0.654 0.548 0.930 0.674 CB 1.275 11 residues pruned to eliminate duplicates K: 16 24.086 2.041 0.474 0.926 1.000 0.933 CB 1.449 15 residues pruned to eliminate duplicates L: 17 21.954 1.961 0.604 0.893 0.875 0.688 CB 1.431 17 residues pruned to eliminate duplicates M: 20 16.586 1.884 0.488 0.513 0.947 0.684 CB 1.415 8 residues pruned to eliminate duplicates N: 26 16.774 1.850 0.444 0.516 0.880 0.640 CB 1.404 26 residues pruned to eliminate duplicates O: 11 22.230 1.977 0.652 0.872 1.000 0.800 CA 1.569 11 residues pruned to eliminate duplicates P: 6 4.293 1.800 0.491 0.477 0.600 0.600 N 1.220 Q: 17 24.624 2.013 0.711 0.903 0.938 0.562 CB 1.359 15 residues pruned to eliminate duplicates R: 11 15.953 1.870 0.276 0.836 1.000 0.400 CA 1.583 11 residues pruned to eliminate duplicates S: 13 16.847 2.000 0.450 0.893 1.000 0.750 CB 1.204 13 residues pruned to eliminate duplicates T: 6 11.732 1.862 0.521 0.743 1.000 1.000 CA 1.491 6 residues pruned to eliminate duplicates U: 10 18.097 2.013 0.382 0.888 1.000 0.889 CA 1.562 10 residues pruned to eliminate duplicates V: 18 23.854 1.982 0.622 0.824 0.941 0.529 CB 1.444 18 residues pruned to eliminate duplicates W: 51 27.133 1.966 0.593 0.546 0.940 0.620 CB 1.246 41 residues pruned to eliminate duplicates X: 16 28.610 2.077 0.721 0.942 1.000 0.733 CB 1.433 18 residues pruned to eliminate duplicates Y: 15 15.756 1.986 0.114 0.923 1.000 0.929 CB 1.337 15 residues pruned to eliminate duplicates Z: 6 6.130 1.839 0.053 0.735 1.000 0.800 CA 1.147 Z: 12 22.549 1.886 0.726 0.892 1.000 0.818 CA 1.501 12 residues pruned to eliminate duplicates Z: 17 21.199 1.935 0.467 0.898 1.000 0.875 CB 1.336 17 residues pruned to eliminate duplicates Z: 7 6.972 1.958 0.122 0.790 0.833 0.667 CB 1.206 7 residues pruned to eliminate duplicates Z: 9 7.262 1.713 0.250 0.447 1.000 0.500 O 1.266 Z: 10 18.108 2.003 0.407 0.886 1.000 1.000 CA 1.546 10 residues pruned to eliminate duplicates Z: 12 4.902 1.518 0.386 0.478 0.909 0.727 CB 0.790 12 residues pruned to eliminate duplicates Z: 8 4.242 1.738 0.159 0.496 0.714 0.429 CB 1.119 Z: 26 19.704 1.912 0.441 0.590 0.920 0.720 CB 1.426 26 residues pruned to eliminate duplicates Z: 23 9.778 1.742 0.598 0.376 0.727 0.500 CB 1.175 8 residues pruned to eliminate duplicates Z: 9 3.351 1.570 0.173 0.321 0.875 0.625 CB 0.896 Z: 9 6.060 1.757 0.259 0.392 0.750 0.625 CB 1.448 8 residues pruned to eliminate duplicates Z: 11 17.755 2.017 0.551 0.863 0.900 0.800 CB 1.462 11 residues pruned to eliminate duplicates Z: 7 4.600 1.792 -0.011 0.548 0.667 0.500 CB 1.516 7 residues pruned to eliminate duplicates Z: 16 30.083 2.070 0.927 0.929 1.000 0.600 CB 1.363 15 residues pruned to eliminate duplicates Z: 8 6.825 1.677 0.477 0.464 0.857 0.571 CA 1.261 8 residues pruned to eliminate duplicates Z: 10 7.332 2.004 0.430 0.587 0.889 0.667 CB 0.883 10 residues pruned to eliminate duplicates Z: 6 4.506 1.617 1.081 0.421 0.800 0.400 CB 0.813 Z: 17 24.262 2.037 0.514 0.927 1.000 0.750 CB 1.378 17 residues pruned to eliminate duplicates Z: 7 4.691 1.645 0.105 0.538 0.833 0.833 CB 1.218 7 residues pruned to eliminate duplicates Z: 10 5.859 1.635 0.676 0.330 0.778 0.667 CB 1.104 8 residues pruned to eliminate duplicates Z: 17 22.789 1.992 0.868 0.904 0.938 0.438 CB 1.164 17 residues pruned to eliminate duplicates Z: 16 25.443 2.060 0.676 0.912 0.933 0.733 CB 1.445 16 residues pruned to eliminate duplicates Z: 8 14.340 1.994 0.904 0.493 1.000 0.429 CB 1.438 8 residues pruned to eliminate duplicates Z: 8 9.387 1.759 0.622 0.858 0.857 0.714 CB 1.068 Z: 27 20.098 1.843 0.402 0.591 0.923 0.654 CB 1.515 27 residues pruned to eliminate duplicates Z: 34 21.573 2.001 0.275 0.679 0.970 0.758 CB 1.288 19 residues pruned to eliminate duplicates Z: 8 9.052 1.732 0.465 0.854 1.000 0.857 CB 0.996 8 residues pruned to eliminate duplicates Z: 6 2.737 1.357 0.935 0.163 0.600 0.200 N 1.173 Z: 14 6.625 1.493 0.271 0.494 0.769 0.462 N 1.267 14 residues pruned to eliminate duplicates Z: 9 3.804 1.647 0.023 0.418 0.750 0.750 CB 1.160 Z: 56 24.076 1.863 0.459 0.582 0.891 0.600 CB 1.239 49 residues pruned to eliminate duplicates Z: 11 8.982 1.455 0.503 0.826 0.900 0.800 CB 1.089 8 residues pruned to eliminate duplicates Z: 17 22.790 2.057 0.691 0.829 0.875 0.438 CB 1.409 17 residues pruned to eliminate duplicates Z: 6 6.383 1.588 0.673 0.619 0.800 0.600 CB 1.201 Z: 30 21.118 1.867 0.523 0.571 0.966 0.690 CB 1.335 30 residues pruned to eliminate duplicates Z: 40 18.757 1.875 0.374 0.582 0.923 0.667 CB 1.168 40 residues pruned to eliminate duplicates Z: 58 31.427 1.873 0.642 0.630 0.947 0.632 CB 1.264 69 residues pruned to eliminate duplicates Z: 18 21.407 1.988 0.438 0.868 0.941 0.824 CA 1.411 18 residues pruned to eliminate duplicates Z: 58 25.165 1.888 0.476 0.585 0.947 0.579 CB 1.163 58 residues pruned to eliminate duplicates Z: 6 5.753 1.782 -0.036 0.715 1.000 0.400 CA 1.233 6 residues pruned to eliminate duplicates Z: 32 17.533 1.894 0.355 0.619 0.968 0.774 CB 1.133 32 residues pruned to eliminate duplicates Z: 9 4.950 1.586 0.220 0.487 0.750 0.375 N 1.222 5 residues pruned to eliminate duplicates Z: 38 22.486 1.906 0.589 0.529 0.946 0.649 CB 1.254 38 residues pruned to eliminate duplicates Z: 11 16.289 1.885 0.593 0.798 0.900 0.600 CA 1.469 11 residues pruned to eliminate duplicates Z: 51 26.190 1.929 0.380 0.620 0.940 0.620 CB 1.323 51 residues pruned to eliminate duplicates Z: 19 19.384 1.884 0.475 0.667 1.000 0.944 CB 1.409 19 residues pruned to eliminate duplicates Z: 42 20.896 1.879 0.547 0.480 0.927 0.585 CB 1.236 42 residues pruned to eliminate duplicates Z: 7 8.801 2.155 0.134 0.679 1.000 0.667 CB 1.247 7 residues pruned to eliminate duplicates Z: 6 4.102 1.657 0.046 0.476 0.800 0.600 CB 1.356 6 residues pruned to eliminate duplicates Z: 26 13.233 1.775 0.452 0.478 0.920 0.640 CB 1.141 26 residues pruned to eliminate duplicates Z: 40 23.995 1.915 0.468 0.626 0.923 0.692 CB 1.315 40 residues pruned to eliminate duplicates Z: 12 8.410 1.466 0.599 0.778 0.909 0.818 CB 0.931 12 residues pruned to eliminate duplicates Z: 9 4.587 1.526 0.373 0.282 0.875 0.250 CB 1.130 Z: 6 2.952 1.519 0.027 0.587 1.000 1.000 CB 0.778 6 residues pruned to eliminate duplicates 6 1.608 1.453 -0.201 0.340 0.600 0.200 CB 1.228 ? Z: 10 6.190 1.743 0.382 0.698 0.889 0.778 CB 0.805 10 residues pruned to eliminate duplicates Z: 6 8.870 1.764 0.555 0.679 1.000 0.800 CB 1.226 6 residues pruned to eliminate duplicates Z: 6 14.079 2.146 0.639 0.691 1.000 0.800 CB 1.504 6 residues pruned to eliminate duplicates Z: 12 17.183 1.844 0.380 0.861 1.000 0.909 N 1.496 12 residues pruned to eliminate duplicates Z: 8 6.333 1.705 0.152 0.910 1.000 1.000 CB 0.864 8 residues pruned to eliminate duplicates Z: 9 7.098 1.687 -0.018 0.821 1.000 0.875 CB 1.147 9 residues pruned to eliminate duplicates Z: 14 9.617 1.636 0.486 0.521 0.923 0.538 CB 1.164 8 residues pruned to eliminate duplicates Z: 44 21.628 1.923 0.306 0.573 0.907 0.628 CB 1.350 44 residues pruned to eliminate duplicates Z: 10 7.139 1.623 0.438 0.426 0.889 0.556 CB 1.239 Z: 10 10.661 1.579 0.635 0.813 1.000 0.778 CB 1.048 10 residues pruned to eliminate duplicates Z: 8 8.315 1.721 0.546 0.881 1.000 0.714 CB 0.855 8 residues pruned to eliminate duplicates Z: 41 24.909 1.882 0.505 0.608 0.925 0.700 CB 1.356 41 residues pruned to eliminate duplicates Z: 8 5.075 1.672 0.548 0.472 1.000 0.429 CB 0.763 Z: 40 24.159 1.877 0.543 0.644 0.949 0.564 CB 1.231 40 residues pruned to eliminate duplicates Z: 9 13.024 1.976 0.796 0.614 0.750 0.625 CB 1.552 9 residues pruned to eliminate duplicates Z: 21 14.394 1.810 0.474 0.616 0.900 0.600 CB 1.201 21 residues pruned to eliminate duplicates Z: 34 21.693 1.963 0.326 0.619 0.939 0.697 CB 1.380 34 residues pruned to eliminate duplicates Z: 6 4.077 1.441 0.913 0.493 0.800 0.600 N 0.833 7 residues pruned to eliminate duplicates Z: 53 29.435 1.921 0.495 0.630 0.962 0.692 CB 1.308 53 residues pruned to eliminate duplicates Z: 21 18.281 1.826 0.511 0.599 0.950 0.600 CA 1.419 21 residues pruned to eliminate duplicates Z: 6 6.506 1.693 0.283 0.768 1.000 0.800 CA 1.056 6 residues pruned to eliminate duplicates Z: 8 3.865 1.556 0.627 0.409 1.000 0.429 CB 0.635 Z: 9 7.616 1.637 0.296 0.841 0.875 0.750 CA 1.082 9 residues pruned to eliminate duplicates Z: 27 16.051 1.846 0.375 0.525 0.885 0.769 CB 1.368 27 residues pruned to eliminate duplicates Z: 9 5.847 1.666 0.491 0.264 0.750 0.500 N 1.453 10 residues pruned to eliminate duplicates Z: 9 13.187 1.754 0.679 0.702 1.000 0.875 CB 1.317 9 residues pruned to eliminate duplicates Z: 6 3.602 1.575 0.083 0.594 1.000 0.600 CB 0.863 Z: 14 9.350 1.687 0.420 0.565 0.846 0.615 CA 1.201 14 residues pruned to eliminate duplicates Z: 9 4.869 1.491 0.919 0.404 0.875 0.500 CA 0.760 9 residues pruned to eliminate duplicates Z: 6 2.662 1.527 -0.165 0.601 1.000 0.600 N 0.848 6 residues pruned to eliminate duplicates Z: 26 21.141 1.950 0.763 0.605 0.880 0.560 CB 1.265 26 residues pruned to eliminate duplicates Z: 19 25.580 1.932 0.850 0.818 0.944 0.667 CB 1.355 19 residues pruned to eliminate duplicates Z: 37 23.342 1.885 0.561 0.608 0.861 0.556 CB 1.386 37 residues pruned to eliminate duplicates Z: 24 10.934 1.798 0.527 0.382 0.957 0.478 CB 0.985 24 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 3.113 1.373 0.309 0.374 1.000 0.600 CB 0.886 6 residues pruned to eliminate duplicates Z: 6 4.048 1.715 0.261 0.287 0.800 0.600 N 1.330 6 residues pruned to eliminate duplicates Z: 6 5.653 1.896 0.314 0.468 0.800 0.800 CB 1.311 6 residues pruned to eliminate duplicates Z: 6 3.866 1.806 0.378 0.287 0.600 0.600 N 1.471 6 residues pruned to eliminate duplicates Z: 12 11.243 1.818 0.601 0.577 0.818 0.818 CB 1.322 12 residues pruned to eliminate duplicates Z: 8 10.570 1.847 0.686 0.595 0.857 0.429 CB 1.368 8 residues pruned to eliminate duplicates Z: 22 10.261 1.563 0.725 0.562 0.810 0.524 CB 0.966 22 residues pruned to eliminate duplicates Z: 10 3.731 1.716 0.045 0.480 0.889 0.667 CB 0.796 10 residues pruned to eliminate duplicates Z: 15 6.749 1.598 0.288 0.388 0.857 0.714 CB 1.151 15 residues pruned to eliminate duplicates Z: 7 6.074 1.586 0.433 0.352 1.000 0.667 CB 1.281 6 1.779 1.233 0.513 0.174 0.800 0.200 CB 0.791 ? Z: 13 18.618 2.023 0.491 0.697 0.917 0.667 CA 1.624 13 residues pruned to eliminate duplicates Z: 26 19.684 1.883 0.499 0.545 0.960 0.680 CB 1.390 26 residues pruned to eliminate duplicates Z: 26 19.259 1.879 0.521 0.491 0.920 0.720 CA 1.478 26 residues pruned to eliminate duplicates Z: 24 18.842 1.861 0.479 0.562 0.913 0.739 CB 1.472 24 residues pruned to eliminate duplicates Z: 28 20.815 1.873 0.595 0.518 0.889 0.704 CB 1.481 28 residues pruned to eliminate duplicates Z: 41 25.070 1.903 0.579 0.551 0.950 0.650 CB 1.321 41 residues pruned to eliminate duplicates Z: 25 19.790 1.907 0.510 0.548 0.917 0.625 CB 1.461 25 residues pruned to eliminate duplicates Z: 26 20.832 1.879 0.574 0.505 0.920 0.680 CB 1.523 26 residues pruned to eliminate duplicates Z: 42 21.468 1.922 0.401 0.524 0.927 0.707 CB 1.312 42 residues pruned to eliminate duplicates Z: 26 18.691 1.860 0.472 0.551 0.960 0.680 CB 1.354 26 residues pruned to eliminate duplicates Z: 25 21.005 1.899 0.570 0.548 0.917 0.583 CB 1.497 25 residues pruned to eliminate duplicates Z: 33 18.521 1.830 0.408 0.517 0.938 0.625 CB 1.333 33 residues pruned to eliminate duplicates Z: 39 22.621 1.914 0.521 0.550 0.947 0.658 CB 1.267 39 residues pruned to eliminate duplicates Z: 30 19.619 1.853 0.521 0.539 0.931 0.552 CB 1.336 30 residues pruned to eliminate duplicates Z: 25 19.781 1.889 0.500 0.566 0.917 0.708 CB 1.458 25 residues pruned to eliminate duplicates Z: 30 21.531 1.879 0.537 0.576 0.931 0.724 CB 1.383 30 residues pruned to eliminate duplicates Z: 30 22.816 1.889 0.528 0.566 0.966 0.655 CB 1.426 30 residues pruned to eliminate duplicates Z: 28 19.501 1.851 0.587 0.548 0.926 0.704 CB 1.317 28 residues pruned to eliminate duplicates Z: 32 19.234 1.825 0.543 0.511 0.935 0.710 CB 1.297 32 residues pruned to eliminate duplicates Z: 42 24.514 1.895 0.566 0.532 0.976 0.610 CB 1.281 42 residues pruned to eliminate duplicates Z: 45 21.887 1.869 0.543 0.490 0.955 0.636 CB 1.211 45 residues pruned to eliminate duplicates Z: 47 25.056 1.893 0.550 0.547 0.913 0.630 CB 1.317 47 residues pruned to eliminate duplicates Z: 44 22.346 1.878 0.573 0.532 0.907 0.512 CB 1.232 44 residues pruned to eliminate duplicates Z: 47 20.017 1.867 0.549 0.452 0.913 0.478 CB 1.173 47 residues pruned to eliminate duplicates Z: 41 25.342 1.929 0.619 0.534 0.950 0.575 CB 1.307 42 residues pruned to eliminate duplicates Z: 6 3.235 1.464 0.477 0.394 0.800 0.800 CA 0.936 6 residues pruned to eliminate duplicates Z: 38 25.177 1.951 0.625 0.562 0.946 0.703 CB 1.300 38 residues pruned to eliminate duplicates Z: 65 29.311 1.879 0.552 0.512 0.938 0.625 CB 1.325 110 residues pruned to eliminate duplicates Z: 6 3.700 1.496 0.958 0.288 0.800 0.600 CA 0.897 Z: 6 3.705 1.361 0.384 0.406 1.000 0.800 O 0.972 Z: 9 3.379 1.344 0.058 0.484 1.000 0.750 CB 0.854 Z: 6 3.124 1.598 0.480 0.678 0.800 0.800 CB 0.627 8 residues pruned to eliminate duplicates Z: 8 8.212 1.739 0.163 0.884 1.000 1.000 CB 1.109 7 residues pruned to eliminate duplicates Z: 10 8.719 1.592 0.384 0.845 0.889 0.778 CB 1.103 9 residues pruned to eliminate duplicates Z: 10 8.244 1.699 0.374 0.742 0.889 0.667 CB 1.066 10 residues pruned to eliminate duplicates Z: 14 11.314 1.643 0.838 0.480 0.846 0.462 CB 1.252 9 residues pruned to eliminate duplicates Z: 15 10.232 1.552 0.749 0.747 0.857 0.714 CB 0.943 15 residues pruned to eliminate duplicates Z: 6 3.054 1.436 0.342 0.418 0.800 0.600 CA 0.965 6 residues pruned to eliminate duplicates Z: 38 21.909 1.896 0.408 0.644 0.919 0.622 CB 1.283 52 residues pruned to eliminate duplicates Z: 61 23.691 1.854 0.355 0.544 0.900 0.667 CB 1.296 83 residues pruned to eliminate duplicates Z: 6 4.200 1.565 0.188 0.385 1.000 0.400 CA 1.142 Z: 18 22.417 2.011 0.668 0.798 0.941 0.706 CB 1.328 Z: 19 22.169 1.996 0.661 0.764 0.944 0.722 CB 1.321 21 residues pruned to eliminate duplicates Z: 17 24.625 2.041 0.603 0.908 1.000 0.688 CB 1.337 39 residues pruned to eliminate duplicates Z: 38 24.994 1.931 0.486 0.642 0.973 0.649 CB 1.288 38 residues pruned to eliminate duplicates Z: 36 21.336 1.892 0.615 0.525 0.914 0.571 CB 1.259 36 residues pruned to eliminate duplicates Z: 36 27.238 1.973 0.634 0.658 0.971 0.543 CB 1.270 36 residues pruned to eliminate duplicates Z: 46 21.280 1.890 0.603 0.525 0.822 0.578 CB 1.243 46 residues pruned to eliminate duplicates Z: 39 24.893 1.933 0.537 0.628 0.974 0.632 CB 1.238 39 residues pruned to eliminate duplicates Z: 47 26.921 1.937 0.527 0.624 0.957 0.630 CB 1.249 47 residues pruned to eliminate duplicates Z: 19 27.982 2.062 0.839 0.756 1.000 0.556 CB 1.384 19 residues pruned to eliminate duplicates Z: 55 28.298 1.884 0.639 0.622 0.926 0.574 CB 1.200 55 residues pruned to eliminate duplicates Z: 57 27.707 1.902 0.463 0.595 0.964 0.625 CB 1.261 57 residues pruned to eliminate duplicates Z: 50 29.505 1.901 0.645 0.628 0.939 0.612 CB 1.273 59 residues pruned to eliminate duplicates Z: 18 26.515 1.967 0.872 0.861 0.882 0.529 CB 1.455 18 residues pruned to eliminate duplicates Z: 31 29.473 1.979 0.677 0.726 1.000 0.667 CB 1.322 31 residues pruned to eliminate duplicates Z: 50 28.594 1.915 0.703 0.587 0.898 0.531 CB 1.283 49 residues pruned to eliminate duplicates Z: 20 27.701 2.016 0.717 0.805 1.000 0.474 CB 1.407 20 residues pruned to eliminate duplicates Z: 53 30.656 1.921 0.577 0.609 0.962 0.615 CB 1.316 53 residues pruned to eliminate duplicates Z: 9 9.106 1.912 0.275 0.587 1.000 0.250 CB 1.214 9 residues pruned to eliminate duplicates Z: 38 24.555 1.938 0.507 0.604 0.973 0.514 CB 1.287 38 residues pruned to eliminate duplicates Z: 39 26.189 1.950 0.556 0.642 0.921 0.658 CB 1.331 39 residues pruned to eliminate duplicates Z: 49 27.857 1.924 0.534 0.625 0.938 0.583 CB 1.292 49 residues pruned to eliminate duplicates Z: 23 12.290 1.773 0.304 0.565 0.909 0.682 CB 1.170 23 residues pruned to eliminate duplicates Z: 46 25.927 1.897 0.526 0.546 0.956 0.533 CB 1.336 46 residues pruned to eliminate duplicates Z: 41 27.223 1.913 0.732 0.589 0.925 0.575 CB 1.291 41 residues pruned to eliminate duplicates Z: 19 19.207 1.903 0.545 0.603 1.000 0.833 CB 1.396 19 residues pruned to eliminate duplicates Z: 58 27.653 1.851 0.677 0.596 0.912 0.614 CB 1.181 58 residues pruned to eliminate duplicates Z: 45 25.961 1.940 0.561 0.541 0.909 0.545 CB 1.365 45 residues pruned to eliminate duplicates Z: 55 30.066 1.903 0.605 0.602 0.963 0.556 CB 1.263 55 residues pruned to eliminate duplicates Z: 11 9.014 1.734 0.721 0.482 0.800 0.700 CB 1.217 11 residues pruned to eliminate duplicates Z: 45 31.777 1.950 0.652 0.650 0.977 0.682 CB 1.323 45 residues pruned to eliminate duplicates Z: 44 24.644 1.950 0.481 0.598 0.884 0.651 CB 1.342 44 residues pruned to eliminate duplicates Z: 44 26.808 1.964 0.408 0.633 0.953 0.767 CB 1.369 38 residues pruned to eliminate duplicates 71 residues left after pruning, divided into chains as follows: A: 6 B: 9 C: 12 D: 44 CC for partial structure against native data = 16.05 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 2 used as input for final density modification = 0.300, Contrast = 0.422, Connect. = 0.728 for dens.mod. cycle 1 = 0.300, Contrast = 0.508, Connect. = 0.758 for dens.mod. cycle 2 = 0.300, Contrast = 0.582, Connect. = 0.790 for dens.mod. cycle 3 = 0.300, Contrast = 0.599, Connect. = 0.796 for dens.mod. cycle 4 = 0.300, Contrast = 0.612, Connect. = 0.800 for dens.mod. cycle 5 = 0.300, Contrast = 0.620, Connect. = 0.804 for dens.mod. cycle 6 = 0.300, Contrast = 0.625, Connect. = 0.806 for dens.mod. cycle 7 = 0.300, Contrast = 0.628, Connect. = 0.808 for dens.mod. cycle 8 = 0.300, Contrast = 0.630, Connect. = 0.810 for dens.mod. cycle 9 = 0.300, Contrast = 0.631, Connect. = 0.811 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 4.90 - 3.84 - 3.34 - 3.02 - 2.80 - 2.63 - 2.49 - 2.38 - 2.29 - 2.21 0.636 0.714 0.714 0.708 0.655 0.590 0.559 0.555 0.533 0.483 0.747 0.856 0.869 0.876 0.832 0.754 0.706 0.691 0.664 0.583 N 1080 1083 1068 1093 1068 1080 1114 1070 1037 1052 Estimated mean FOM = 0.615 Pseudo-free CC = 63.62 % Best trace (cycle 2 with CC 36.52%) was saved as ./2fg9-2.2-parrot-hancs/2fg9-2.2-parrot-hancs.pdb ============================================================================== CPU times required in seconds ----------------------------- 6.5 - Setup, data input and phasing 16.6 - FFTs and peak-searches 12.5 - Sphere of influence 0.1 - Rest of density modification 0.0 - Alpha-helix search 209.9 - Tripeptide search 2638.1 - Chain tracing 0.0 - NCS analysis 7.9 - B-value refinement for trace 0.5 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 16:36:38 Total time: 2892.16 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 48.43 Used memory is bytes: 2034576