null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 16:21:20 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: ./2inb-1.6-parrot-hancs/2inb-1.6-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./2inb-1.6-parrot-hancs/2inb-1.6-parrot-hancs.ins Phases from ./2inb-1.6-parrot-hancs/2inb-1.6-parrot-hancs.phi Native data from ./2inb-1.6-parrot-hancs/2inb-1.6-parrot-hancs.hkl Listing output to ./2inb-1.6-parrot-hancs/2inb-1.6-parrot-hancs.lst Phases output to ./2inb-1.6-parrot-hancs/2inb-1.6-parrot-hancs.phs Poly-Ala trace output to ./2inb-1.6-parrot-hancs/2inb-1.6-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: P 31 2 1 Allowed origin shift code: 10 19823 Reflections read from file ./2inb-1.6-parrot-hancs/2inb-1.6-parrot-hancs.phi 19823 Reflections read from file ./2inb-1.6-parrot-hancs/2inb-1.6-parrot-hancs.hkl 19823 Unique data, highest resolution = 1.600 Angstroms Anisotropic scaling: intensities multiplied by -0.000032h^2 -0.000032k^2 +0.000066l^2 +0.000000kl +0.000000hl -0.000032hk 3 Reflections with d > 1.800 and 0 in range 1.800 > d > 1.600 added Density sharpening factor set to 1.35 Fourier grid = 128 x 128 x 23 0.000 <= z <= 0.167 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.745 = 0.300, Contrast = 0.493, Connect. = 0.769 for dens.mod. cycle 1 = 0.300, Contrast = 0.587, Connect. = 0.783 for dens.mod. cycle 2 = 0.300, Contrast = 0.673, Connect. = 0.800 for dens.mod. cycle 3 = 0.300, Contrast = 0.693, Connect. = 0.804 for dens.mod. cycle 4 = 0.300, Contrast = 0.703, Connect. = 0.807 for dens.mod. cycle 5 = 0.300, Contrast = 0.709, Connect. = 0.809 for dens.mod. cycle 6 = 0.300, Contrast = 0.713, Connect. = 0.810 for dens.mod. cycle 7 = 0.300, Contrast = 0.716, Connect. = 0.811 for dens.mod. cycle 8 = 0.300, Contrast = 0.718, Connect. = 0.811 for dens.mod. cycle 9 = 0.300, Contrast = 0.719, Connect. = 0.812 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 724 peaks > 0.5 sigma used to seed fragment search Space for about 160 unique residues taking solvent into account 150 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 23 49.498 2.388 0.943 0.945 1.000 0.955 CB 1.575 B: 23 48.273 2.345 1.049 0.903 0.955 0.773 CB 1.599 23 residues pruned to eliminate duplicates C: 24 55.808 2.416 1.170 0.943 1.000 0.913 CB 1.538 23 residues pruned to eliminate duplicates D: 17 26.120 2.241 0.733 0.595 0.938 0.688 CB 1.639 E: 22 58.095 2.484 1.175 0.952 1.000 1.000 CB 1.616 22 residues pruned to eliminate duplicates F: 13 37.328 2.274 1.109 0.880 1.000 0.833 CB 1.628 G: 23 46.446 2.362 1.023 0.913 0.909 0.864 CB 1.614 23 residues pruned to eliminate duplicates H: 15 36.145 2.113 1.179 0.908 1.000 0.857 CB 1.490 I: 24 59.255 2.335 1.283 0.923 1.000 0.696 CB 1.629 24 residues pruned to eliminate duplicates J: 75 71.846 2.368 1.081 0.620 0.919 0.716 CB 1.647 39 residues pruned to eliminate duplicates K: 51 47.098 2.345 0.884 0.528 0.880 0.600 CB 1.667 51 residues pruned to eliminate duplicates L: 13 34.668 2.266 0.917 0.851 1.000 0.833 CA 1.704 13 residues pruned to eliminate duplicates M: 24 51.667 2.321 1.070 0.903 1.000 0.826 CB 1.598 24 residues pruned to eliminate duplicates N: 13 33.960 2.254 0.943 0.871 1.000 0.833 CB 1.633 13 residues pruned to eliminate duplicates O: 38 49.213 2.386 0.923 0.586 0.892 0.703 CB 1.819 38 residues pruned to eliminate duplicates P: 13 32.160 2.229 0.928 0.861 1.000 0.750 CB 1.587 13 residues pruned to eliminate duplicates Q: 13 28.897 2.248 0.779 0.840 1.000 0.667 CB 1.556 13 residues pruned to eliminate duplicates R: 23 49.939 2.388 0.989 0.915 1.000 0.727 CB 1.585 23 residues pruned to eliminate duplicates S: 12 29.751 2.342 0.918 0.820 0.909 0.818 CB 1.665 12 residues pruned to eliminate duplicates T: 23 56.667 2.424 1.121 0.960 1.000 0.955 CB 1.610 23 residues pruned to eliminate duplicates U: 24 52.965 2.421 1.057 0.922 0.957 0.826 CB 1.631 24 residues pruned to eliminate duplicates V: 15 36.525 2.109 0.977 0.934 1.000 0.857 CB 1.632 15 residues pruned to eliminate duplicates W: 7 13.727 2.085 1.467 0.700 0.833 0.833 CB 1.090 7 residues pruned to eliminate duplicates X: 11 35.426 2.527 0.659 0.896 1.000 1.000 CB 1.915 11 residues pruned to eliminate duplicates Y: 13 30.892 2.211 0.755 0.899 1.000 0.917 CA 1.643 13 residues pruned to eliminate duplicates Z: 15 32.213 2.115 1.109 0.880 0.929 0.714 CB 1.506 15 residues pruned to eliminate duplicates Z: 36 50.896 2.424 0.868 0.614 0.943 0.800 CB 1.809 36 residues pruned to eliminate duplicates Z: 12 38.146 2.360 0.917 0.923 1.000 0.909 CB 1.786 12 residues pruned to eliminate duplicates Z: 16 18.475 2.250 1.098 0.364 0.800 0.600 CB 1.462 16 residues pruned to eliminate duplicates Z: 22 61.981 2.478 1.262 0.958 1.000 0.952 CB 1.655 22 residues pruned to eliminate duplicates Z: 25 44.845 2.406 0.928 0.849 0.917 0.875 CB 1.596 25 residues pruned to eliminate duplicates Z: 14 34.718 2.194 0.888 0.948 1.000 0.846 CB 1.605 14 residues pruned to eliminate duplicates Z: 24 45.282 2.353 0.730 0.938 1.000 0.870 CB 1.613 24 residues pruned to eliminate duplicates Z: 16 30.119 2.091 0.870 0.928 1.000 0.933 CB 1.393 16 residues pruned to eliminate duplicates Z: 8 18.197 1.997 0.463 0.886 1.000 1.000 CA 1.700 8 residues pruned to eliminate duplicates Z: 41 43.203 2.343 0.888 0.551 0.825 0.625 CB 1.782 41 residues pruned to eliminate duplicates Z: 22 51.269 2.452 0.944 0.947 1.000 0.905 CB 1.622 22 residues pruned to eliminate duplicates Z: 6 25.260 2.263 1.024 0.850 1.000 0.800 CA 1.827 6 residues pruned to eliminate duplicates Z: 16 27.150 2.042 0.887 0.870 1.000 0.867 CB 1.328 16 residues pruned to eliminate duplicates Z: 23 55.809 2.396 1.238 0.943 1.000 0.727 CB 1.537 23 residues pruned to eliminate duplicates Z: 24 47.752 2.332 0.875 0.931 1.000 0.913 CB 1.591 24 residues pruned to eliminate duplicates Z: 12 34.921 2.400 0.967 0.809 1.000 0.909 CB 1.703 12 residues pruned to eliminate duplicates Z: 17 26.479 2.208 0.886 0.648 0.875 0.750 CB 1.583 17 residues pruned to eliminate duplicates Z: 36 50.060 2.433 0.827 0.604 0.971 0.714 CB 1.774 36 residues pruned to eliminate duplicates Z: 16 22.546 2.132 0.759 0.598 0.867 0.667 CA 1.631 16 residues pruned to eliminate duplicates Z: 23 52.041 2.390 1.056 0.943 1.000 0.909 CB 1.564 23 residues pruned to eliminate duplicates Z: 8 15.018 1.916 0.821 0.819 0.857 0.714 CA 1.439 8 residues pruned to eliminate duplicates Z: 16 30.392 2.247 0.932 0.638 0.933 0.667 CB 1.702 17 residues pruned to eliminate duplicates Z: 14 32.273 2.142 1.055 0.905 1.000 0.846 CB 1.448 14 residues pruned to eliminate duplicates Z: 17 36.861 2.461 1.077 0.605 0.938 0.688 CB 1.741 17 residues pruned to eliminate duplicates Z: 8 4.589 1.896 0.339 0.303 0.571 0.571 CB 1.489 8 residues pruned to eliminate duplicates Z: 23 43.926 2.378 0.760 0.945 1.000 0.955 CB 1.548 23 residues pruned to eliminate duplicates Z: 47 51.061 2.364 0.951 0.540 0.913 0.609 CB 1.719 48 residues pruned to eliminate duplicates Z: 13 25.470 2.226 0.635 0.798 1.000 0.833 CB 1.556 13 residues pruned to eliminate duplicates Z: 13 34.908 2.234 0.923 0.906 1.000 0.833 CB 1.668 13 residues pruned to eliminate duplicates Z: 24 26.635 2.230 0.938 0.512 0.913 0.609 CB 1.391 24 residues pruned to eliminate duplicates Z: 34 38.342 2.327 1.031 0.522 0.909 0.667 CB 1.520 34 residues pruned to eliminate duplicates Z: 14 22.637 2.319 0.698 0.608 0.923 0.769 CB 1.559 14 residues pruned to eliminate duplicates Z: 12 15.819 2.003 0.640 0.751 0.818 0.727 CA 1.419 12 residues pruned to eliminate duplicates Z: 24 43.274 2.268 0.761 0.927 1.000 0.957 CB 1.583 24 residues pruned to eliminate duplicates Z: 48 56.500 2.411 1.024 0.576 0.915 0.702 CB 1.715 48 residues pruned to eliminate duplicates Z: 34 42.932 2.242 0.944 0.691 0.939 0.667 CB 1.533 34 residues pruned to eliminate duplicates Z: 6 10.972 1.847 0.778 0.741 0.800 0.800 CA 1.505 6 residues pruned to eliminate duplicates Z: 19 18.142 1.809 0.981 0.615 0.944 0.778 CB 1.133 19 residues pruned to eliminate duplicates Z: 41 42.415 2.351 0.859 0.557 0.825 0.675 CB 1.758 41 residues pruned to eliminate duplicates Z: 18 22.122 2.161 1.244 0.364 0.824 0.529 CB 1.555 18 residues pruned to eliminate duplicates Z: 18 27.330 2.351 0.959 0.416 0.941 0.882 CB 1.670 18 residues pruned to eliminate duplicates Z: 18 24.325 2.056 0.771 0.656 0.941 0.588 CB 1.489 18 residues pruned to eliminate duplicates Z: 6 12.006 1.934 0.421 0.768 1.000 1.000 CA 1.541 6 residues pruned to eliminate duplicates Z: 23 45.477 2.417 0.732 0.947 1.000 1.000 CB 1.600 23 residues pruned to eliminate duplicates Z: 7 11.838 1.916 0.584 0.779 1.000 0.833 CB 1.245 7 residues pruned to eliminate duplicates Z: 22 48.057 2.428 0.931 0.917 1.000 0.905 CB 1.578 22 residues pruned to eliminate duplicates Z: 23 51.782 2.400 1.113 0.944 1.000 0.955 CB 1.508 23 residues pruned to eliminate duplicates Z: 8 9.844 1.940 0.988 0.583 0.714 0.714 CB 1.247 8 residues pruned to eliminate duplicates Z: 39 47.435 2.321 0.955 0.580 0.895 0.684 CB 1.756 39 residues pruned to eliminate duplicates Z: 20 39.457 2.110 1.332 0.736 1.000 0.632 CB 1.489 15 residues pruned to eliminate duplicates Z: 25 43.011 2.226 0.787 0.906 1.000 0.917 CB 1.569 25 residues pruned to eliminate duplicates Z: 15 27.040 2.135 0.827 0.858 1.000 0.929 CB 1.364 15 residues pruned to eliminate duplicates Z: 23 45.214 2.307 0.786 0.920 1.000 0.955 CB 1.648 23 residues pruned to eliminate duplicates Z: 9 18.307 1.757 1.167 0.767 1.000 0.625 CA 1.341 9 residues pruned to eliminate duplicates Z: 15 29.941 2.025 0.946 0.907 1.000 0.500 CB 1.443 15 residues pruned to eliminate duplicates Z: 14 32.607 2.216 0.964 0.899 0.923 0.769 CB 1.609 14 residues pruned to eliminate duplicates Z: 37 45.126 2.360 0.810 0.588 0.917 0.528 CB 1.766 37 residues pruned to eliminate duplicates Z: 7 12.619 2.025 0.638 0.679 0.833 0.833 CA 1.581 6 residues pruned to eliminate duplicates Z: 12 26.167 2.416 0.702 0.621 1.000 0.636 CB 1.710 12 residues pruned to eliminate duplicates Z: 24 41.827 2.245 0.772 0.894 0.957 0.826 CB 1.644 24 residues pruned to eliminate duplicates Z: 47 60.355 2.372 1.119 0.605 0.913 0.739 CB 1.754 47 residues pruned to eliminate duplicates Z: 44 40.484 2.301 0.915 0.531 0.907 0.721 CB 1.498 44 residues pruned to eliminate duplicates 6 1.562 1.665 0.832 0.294 0.800 0.400 CB 0.361 ? Z: 23 60.093 2.376 1.322 0.961 1.000 0.773 CB 1.590 23 residues pruned to eliminate duplicates Z: 43 36.040 2.198 0.818 0.509 0.857 0.548 CB 1.610 43 residues pruned to eliminate duplicates Z: 23 22.445 2.223 0.606 0.518 0.773 0.636 CB 1.705 23 residues pruned to eliminate duplicates Z: 8 12.201 1.785 0.618 0.805 0.857 0.571 CA 1.427 8 residues pruned to eliminate duplicates Z: 24 50.867 2.372 0.926 0.932 1.000 0.913 CB 1.621 24 residues pruned to eliminate duplicates Z: 15 21.585 1.906 1.025 0.846 0.857 0.571 CB 1.296 15 residues pruned to eliminate duplicates Z: 22 43.137 2.379 0.735 0.916 1.000 0.905 CB 1.610 22 residues pruned to eliminate duplicates Z: 6 2.171 1.333 0.449 0.475 0.800 0.600 N 0.645 Z: 23 56.406 2.395 1.150 0.932 1.000 0.636 CB 1.630 23 residues pruned to eliminate duplicates Z: 49 54.076 2.404 1.030 0.522 0.917 0.646 CB 1.708 49 residues pruned to eliminate duplicates Z: 22 27.425 2.251 0.836 0.423 0.952 0.667 CB 1.647 22 residues pruned to eliminate duplicates Z: 34 33.685 2.274 0.914 0.439 0.939 0.667 CB 1.527 34 residues pruned to eliminate duplicates Z: 14 26.405 2.164 0.741 0.849 0.923 0.769 CB 1.561 14 residues pruned to eliminate duplicates Z: 23 44.364 2.318 0.860 0.915 1.000 0.864 CB 1.549 23 residues pruned to eliminate duplicates Z: 19 41.417 2.185 1.361 0.824 0.944 0.833 CB 1.514 20 residues pruned to eliminate duplicates Z: 16 34.021 2.203 1.058 0.802 1.000 0.800 CB 1.488 16 residues pruned to eliminate duplicates Z: 14 29.372 2.039 0.961 0.866 1.000 0.769 CB 1.492 14 residues pruned to eliminate duplicates Z: 15 8.728 1.773 0.408 0.444 0.714 0.500 CA 1.387 8 residues pruned to eliminate duplicates Z: 48 52.451 2.370 0.949 0.549 0.894 0.660 CB 1.768 48 residues pruned to eliminate duplicates Z: 23 40.570 2.335 0.662 0.930 1.000 0.909 CB 1.558 23 residues pruned to eliminate duplicates Z: 8 10.461 1.818 0.332 0.607 1.000 0.857 CA 1.476 7 residues pruned to eliminate duplicates Z: 11 11.790 1.726 0.669 0.825 0.800 0.600 CA 1.221 11 residues pruned to eliminate duplicates Z: 11 14.237 2.038 0.382 0.571 1.000 0.700 CB 1.493 11 residues pruned to eliminate duplicates Z: 7 4.812 1.581 0.239 0.351 1.000 0.833 CB 1.179 7 residues pruned to eliminate duplicates Z: 7 9.592 1.901 0.417 0.736 1.000 0.833 CB 1.176 7 residues pruned to eliminate duplicates Z: 8 21.052 2.306 0.738 0.860 1.000 0.429 CB 1.459 8 residues pruned to eliminate duplicates Z: 6 4.994 1.844 0.457 0.481 0.600 0.600 CA 1.413 6 residues pruned to eliminate duplicates Z: 17 19.158 2.080 0.647 0.518 0.938 0.500 CB 1.465 17 residues pruned to eliminate duplicates Z: 11 14.687 2.023 0.992 0.376 0.800 0.600 CB 1.644 11 residues pruned to eliminate duplicates Z: 70 79.562 2.426 1.096 0.666 0.942 0.768 CB 1.715 73 residues pruned to eliminate duplicates Z: 10 4.698 1.526 0.622 0.651 1.000 0.667 CB 0.550 Z: 10 7.651 1.977 0.101 0.516 0.889 0.667 CB 1.298 10 residues pruned to eliminate duplicates 112 residues left after pruning, divided into chains as follows: A: 19 B: 70 C: 10 D: 13 CC for partial structure against native data = 41.16 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.491, Connect. = 0.734 for dens.mod. cycle 1 = 0.300, Contrast = 0.572, Connect. = 0.767 for dens.mod. cycle 2 = 0.300, Contrast = 0.676, Connect. = 0.798 for dens.mod. cycle 3 = 0.300, Contrast = 0.687, Connect. = 0.802 for dens.mod. cycle 4 = 0.300, Contrast = 0.699, Connect. = 0.805 for dens.mod. cycle 5 = 0.300, Contrast = 0.705, Connect. = 0.807 for dens.mod. cycle 6 = 0.300, Contrast = 0.710, Connect. = 0.809 for dens.mod. cycle 7 = 0.300, Contrast = 0.713, Connect. = 0.810 for dens.mod. cycle 8 = 0.300, Contrast = 0.715, Connect. = 0.810 for dens.mod. cycle 9 = 0.300, Contrast = 0.716, Connect. = 0.811 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 795 peaks > 0.5 sigma used to seed fragment search Space for about 160 unique residues taking solvent into account 167 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 23 53.074 2.487 0.932 0.943 1.000 0.864 CB 1.632 B: 23 48.051 2.407 0.885 0.930 1.000 0.773 CB 1.578 23 residues pruned to eliminate duplicates C: 25 50.535 2.320 1.006 0.892 0.958 0.833 CB 1.662 24 residues pruned to eliminate duplicates D: 12 35.255 2.439 1.034 0.836 0.909 0.909 CB 1.764 E: 14 42.432 2.303 1.085 0.913 1.000 0.769 CB 1.734 F: 17 25.993 2.247 0.721 0.596 0.938 0.750 CB 1.637 G: 24 50.434 2.419 0.839 0.902 1.000 0.870 CB 1.686 24 residues pruned to eliminate duplicates H: 27 25.100 2.327 0.639 0.451 0.846 0.577 CB 1.604 4 residues pruned to eliminate duplicates I: 13 31.993 2.231 0.796 0.861 1.000 1.000 CB 1.693 13 residues pruned to eliminate duplicates J: 13 32.158 2.317 0.968 0.792 0.917 0.750 CB 1.718 13 residues pruned to eliminate duplicates K: 13 37.974 2.308 0.965 0.895 1.000 0.917 CA 1.733 13 residues pruned to eliminate duplicates L: 15 33.485 2.146 0.711 0.933 1.000 0.857 CA 1.701 15 residues pruned to eliminate duplicates M: 74 71.187 2.376 0.963 0.632 0.932 0.685 CB 1.694 60 residues pruned to eliminate duplicates N: 23 51.618 2.466 0.915 0.950 1.000 0.864 CB 1.607 23 residues pruned to eliminate duplicates O: 23 53.373 2.458 1.095 0.925 0.955 0.682 CB 1.625 23 residues pruned to eliminate duplicates P: 16 28.808 2.121 0.809 0.872 1.000 0.733 CB 1.413 16 residues pruned to eliminate duplicates Q: 14 29.847 2.178 0.760 0.882 0.923 0.692 CB 1.693 14 residues pruned to eliminate duplicates R: 13 27.429 2.272 0.744 0.794 0.917 0.750 CB 1.684 13 residues pruned to eliminate duplicates S: 16 35.485 2.232 0.821 0.891 1.000 0.867 CB 1.621 16 residues pruned to eliminate duplicates T: 24 45.225 2.336 0.724 0.930 1.000 0.870 CB 1.638 24 residues pruned to eliminate duplicates U: 13 31.181 2.318 0.666 0.884 1.000 0.917 CA 1.685 13 residues pruned to eliminate duplicates V: 13 32.646 2.316 0.750 0.900 1.000 0.917 CA 1.661 13 residues pruned to eliminate duplicates W: 16 25.425 2.088 0.606 0.894 1.000 0.867 CB 1.404 16 residues pruned to eliminate duplicates X: 13 25.378 2.278 0.465 0.859 1.000 0.917 CA 1.616 13 residues pruned to eliminate duplicates Y: 60 76.955 2.499 0.989 0.710 0.932 0.763 CB 1.788 59 residues pruned to eliminate duplicates Z: 16 31.065 2.254 0.972 0.631 0.933 0.733 CB 1.709 17 residues pruned to eliminate duplicates Z: 12 40.735 2.455 0.972 0.883 1.000 1.000 CA 1.835 12 residues pruned to eliminate duplicates Z: 24 36.940 2.272 0.589 0.886 0.957 0.739 CB 1.610 24 residues pruned to eliminate duplicates Z: 24 46.895 2.296 0.834 0.879 1.000 0.870 CB 1.684 24 residues pruned to eliminate duplicates Z: 16 27.887 2.096 0.801 0.875 0.933 0.933 CB 1.486 16 residues pruned to eliminate duplicates Z: 24 45.811 2.392 0.736 0.926 1.000 0.870 CB 1.613 24 residues pruned to eliminate duplicates Z: 11 18.758 2.262 0.587 0.707 0.800 0.800 CA 1.710 11 residues pruned to eliminate duplicates Z: 15 37.016 2.107 1.132 0.942 1.000 0.929 CB 1.528 15 residues pruned to eliminate duplicates Z: 17 19.392 2.228 0.731 0.346 0.938 0.688 CB 1.584 17 residues pruned to eliminate duplicates Z: 18 21.440 2.301 0.813 0.428 0.882 0.706 CB 1.522 18 residues pruned to eliminate duplicates Z: 24 45.826 2.374 0.898 0.885 0.957 0.739 CB 1.601 24 residues pruned to eliminate duplicates Z: 14 41.031 2.212 1.175 0.945 1.000 0.769 CB 1.637 14 residues pruned to eliminate duplicates Z: 25 51.428 2.359 0.987 0.920 1.000 0.833 CB 1.577 25 residues pruned to eliminate duplicates Z: 27 49.350 2.459 0.927 0.840 0.923 0.731 CB 1.651 27 residues pruned to eliminate duplicates Z: 51 43.968 2.385 0.868 0.483 0.840 0.600 CB 1.690 51 residues pruned to eliminate duplicates Z: 16 30.914 2.146 0.766 0.874 1.000 0.800 CB 1.533 16 residues pruned to eliminate duplicates Z: 23 65.180 2.483 1.313 0.937 1.000 0.773 CB 1.684 24 residues pruned to eliminate duplicates Z: 12 22.520 2.431 0.668 0.566 0.909 0.727 CB 1.728 12 residues pruned to eliminate duplicates Z: 11 9.946 1.823 0.535 0.839 0.600 0.400 CA 1.399 11 residues pruned to eliminate duplicates Z: 50 44.914 2.335 0.749 0.520 0.918 0.612 CB 1.677 50 residues pruned to eliminate duplicates Z: 23 60.098 2.471 1.141 0.959 1.000 0.773 CB 1.661 23 residues pruned to eliminate duplicates Z: 12 17.008 2.065 0.762 0.808 0.727 0.545 CA 1.482 12 residues pruned to eliminate duplicates Z: 18 21.097 2.263 0.912 0.392 0.941 0.706 CB 1.408 18 residues pruned to eliminate duplicates Z: 12 37.746 2.362 0.903 0.890 1.000 0.727 CA 1.822 12 residues pruned to eliminate duplicates Z: 40 55.121 2.388 0.947 0.746 0.949 0.795 CB 1.605 40 residues pruned to eliminate duplicates Z: 23 43.438 2.399 0.807 0.922 1.000 0.818 CB 1.503 23 residues pruned to eliminate duplicates Z: 8 19.376 2.110 0.745 0.761 1.000 0.857 CA 1.577 8 residues pruned to eliminate duplicates Z: 19 23.981 2.348 0.459 0.503 0.944 0.611 CB 1.741 19 residues pruned to eliminate duplicates Z: 16 23.200 2.124 0.781 0.619 0.867 0.667 CB 1.634 16 residues pruned to eliminate duplicates Z: 24 46.621 2.388 0.765 0.919 1.000 0.913 CB 1.625 24 residues pruned to eliminate duplicates Z: 42 45.033 2.329 0.750 0.582 0.927 0.659 CB 1.721 42 residues pruned to eliminate duplicates Z: 17 23.988 2.242 1.119 0.350 0.875 0.562 CB 1.697 17 residues pruned to eliminate duplicates Z: 6 12.559 2.045 0.362 0.772 1.000 1.000 CB 1.586 Z: 75 73.966 2.425 0.957 0.640 0.932 0.703 CB 1.704 79 residues pruned to eliminate duplicates Z: 22 58.828 2.498 1.143 0.954 1.000 0.571 CB 1.650 24 residues pruned to eliminate duplicates Z: 13 19.587 2.217 0.783 0.498 0.833 0.583 CB 1.719 13 residues pruned to eliminate duplicates Z: 13 16.568 2.164 0.582 0.480 0.917 0.500 CA 1.554 13 residues pruned to eliminate duplicates Z: 10 10.881 2.037 0.645 0.559 0.778 0.556 CB 1.313 10 residues pruned to eliminate duplicates Z: 30 49.740 2.467 0.956 0.598 0.931 0.621 CB 1.873 30 residues pruned to eliminate duplicates Z: 23 37.972 2.374 0.602 0.928 1.000 0.909 CB 1.491 23 residues pruned to eliminate duplicates Z: 10 12.462 1.776 0.568 0.833 0.778 0.556 CA 1.440 10 residues pruned to eliminate duplicates Z: 18 23.403 2.074 0.793 0.556 0.941 0.765 CB 1.536 18 residues pruned to eliminate duplicates Z: 16 21.936 1.995 0.846 0.614 0.867 0.733 CB 1.593 16 residues pruned to eliminate duplicates Z: 14 39.868 2.130 1.174 0.899 1.000 0.692 CB 1.706 14 residues pruned to eliminate duplicates Z: 35 51.520 2.414 1.254 0.528 0.941 0.706 CB 1.678 35 residues pruned to eliminate duplicates Z: 21 33.980 2.106 1.159 0.689 0.950 0.850 CB 1.479 21 residues pruned to eliminate duplicates Z: 21 33.334 2.109 1.113 0.699 0.950 0.700 CB 1.468 21 residues pruned to eliminate duplicates Z: 15 26.842 2.093 0.647 0.909 1.000 0.857 CB 1.477 15 residues pruned to eliminate duplicates Z: 13 37.205 2.212 1.160 0.878 1.000 0.833 CA 1.630 13 residues pruned to eliminate duplicates Z: 24 47.595 2.374 0.737 0.933 1.000 1.000 CB 1.679 23 residues pruned to eliminate duplicates Z: 74 74.641 2.462 0.969 0.635 0.904 0.712 CB 1.757 74 residues pruned to eliminate duplicates Z: 15 28.255 2.139 0.637 0.916 1.000 0.929 CB 1.522 15 residues pruned to eliminate duplicates Z: 73 72.920 2.447 1.013 0.622 0.917 0.639 CB 1.696 73 residues pruned to eliminate duplicates Z: 7 12.070 1.935 0.547 0.751 1.000 0.833 CB 1.316 7 residues pruned to eliminate duplicates Z: 24 41.810 2.306 0.592 0.919 1.000 0.913 CB 1.673 24 residues pruned to eliminate duplicates Z: 17 22.118 2.145 0.586 0.569 0.938 0.625 CB 1.622 17 residues pruned to eliminate duplicates Z: 21 32.009 2.113 0.934 0.683 1.000 0.650 CB 1.481 21 residues pruned to eliminate duplicates Z: 6 8.505 1.998 0.071 0.790 1.000 1.000 CB 1.379 6 residues pruned to eliminate duplicates Z: 51 45.414 2.395 0.690 0.502 0.900 0.660 CB 1.760 51 residues pruned to eliminate duplicates Z: 24 56.366 2.390 1.100 0.950 1.000 0.826 CB 1.615 24 residues pruned to eliminate duplicates Z: 24 45.793 2.293 0.709 0.900 1.000 0.957 CB 1.741 24 residues pruned to eliminate duplicates Z: 70 78.746 2.487 0.993 0.661 0.928 0.696 CB 1.777 70 residues pruned to eliminate duplicates Z: 23 17.619 2.083 0.801 0.350 0.955 0.500 CB 1.234 17 residues pruned to eliminate duplicates Z: 11 29.376 2.488 0.632 0.867 0.900 0.800 CA 1.859 11 residues pruned to eliminate duplicates Z: 13 28.572 2.183 0.990 0.822 0.917 0.583 CB 1.567 13 residues pruned to eliminate duplicates Z: 8 9.567 1.872 0.117 0.781 1.000 0.571 CA 1.349 8 residues pruned to eliminate duplicates Z: 20 31.856 2.373 0.786 0.569 0.895 0.789 CB 1.803 20 residues pruned to eliminate duplicates Z: 12 21.133 2.098 0.804 0.728 0.909 0.727 CA 1.508 12 residues pruned to eliminate duplicates Z: 17 20.878 2.078 0.597 0.580 0.938 0.625 CB 1.552 17 residues pruned to eliminate duplicates Z: 16 17.789 2.157 0.619 0.499 0.867 0.467 CB 1.519 16 residues pruned to eliminate duplicates Z: 15 28.766 2.119 0.752 0.885 0.929 0.929 CB 1.610 15 residues pruned to eliminate duplicates Z: 17 15.211 2.208 0.792 0.324 0.750 0.438 CB 1.555 17 residues pruned to eliminate duplicates Z: 13 20.125 2.296 0.955 0.503 0.833 0.833 CB 1.549 13 residues pruned to eliminate duplicates Z: 16 20.920 2.212 0.646 0.599 0.867 0.733 CB 1.558 16 residues pruned to eliminate duplicates Z: 7 9.171 1.848 0.303 0.815 0.833 0.667 CB 1.419 7 residues pruned to eliminate duplicates Z: 49 38.385 2.307 0.811 0.373 0.896 0.604 CB 1.695 49 residues pruned to eliminate duplicates Z: 7 7.515 1.769 0.542 0.683 1.000 1.000 CA 0.950 7 residues pruned to eliminate duplicates Z: 19 19.845 2.232 0.833 0.320 0.889 0.722 CB 1.568 19 residues pruned to eliminate duplicates Z: 15 21.324 2.193 0.489 0.633 0.929 0.571 CB 1.659 15 residues pruned to eliminate duplicates Z: 23 48.215 2.384 1.037 0.938 1.000 0.818 CB 1.472 23 residues pruned to eliminate duplicates Z: 34 48.189 2.433 1.021 0.526 0.970 0.788 CB 1.714 34 residues pruned to eliminate duplicates Z: 13 31.266 2.137 0.920 0.855 1.000 0.917 CB 1.623 13 residues pruned to eliminate duplicates Z: 19 43.257 2.218 1.208 0.818 1.000 0.667 CB 1.580 14 residues pruned to eliminate duplicates Z: 38 42.069 2.331 0.895 0.581 0.838 0.676 CB 1.728 38 residues pruned to eliminate duplicates Z: 9 15.673 1.848 0.702 0.735 1.000 0.750 CA 1.426 9 residues pruned to eliminate duplicates Z: 16 35.756 2.233 1.139 0.816 1.000 0.933 CB 1.468 16 residues pruned to eliminate duplicates Z: 7 11.487 1.993 0.537 0.548 0.833 0.500 CB 1.754 7 residues pruned to eliminate duplicates Z: 8 7.280 1.757 0.544 0.447 0.857 0.714 CB 1.250 8 residues pruned to eliminate duplicates Z: 16 30.850 2.253 1.196 0.588 0.933 0.733 CB 1.586 16 residues pruned to eliminate duplicates Z: 6 9.678 1.666 0.444 0.765 1.000 1.000 CB 1.423 6 residues pruned to eliminate duplicates Z: 7 7.490 1.600 0.191 0.688 1.000 0.500 CA 1.351 7 residues pruned to eliminate duplicates Z: 25 34.988 2.196 0.491 0.905 1.000 0.875 CB 1.552 25 residues pruned to eliminate duplicates Z: 7 5.157 1.887 0.729 0.572 0.667 0.500 CB 0.903 7 residues pruned to eliminate duplicates Z: 6 2.099 1.690 0.027 0.315 0.800 0.600 CB 0.830 Z: 39 56.072 2.406 0.977 0.608 0.947 0.684 CB 1.822 39 residues pruned to eliminate duplicates Z: 9 5.409 1.578 0.604 0.610 1.000 0.625 CB 0.680 Z: 19 41.760 2.237 1.071 0.844 1.000 0.833 CB 1.581 19 residues pruned to eliminate duplicates Z: 23 41.720 2.309 0.815 0.918 0.909 0.727 CB 1.647 23 residues pruned to eliminate duplicates Z: 24 45.311 2.266 0.984 0.872 1.000 0.783 CB 1.531 24 residues pruned to eliminate duplicates Z: 24 57.296 2.405 1.150 0.906 1.000 0.783 CB 1.644 25 residues pruned to eliminate duplicates Z: 16 19.730 1.973 0.524 0.816 0.933 0.800 CB 1.379 16 residues pruned to eliminate duplicates Z: 15 40.789 2.075 1.184 0.947 1.000 0.643 CB 1.663 15 residues pruned to eliminate duplicates Z: 26 45.417 2.392 1.110 0.598 0.920 0.680 CB 1.781 26 residues pruned to eliminate duplicates Z: 7 11.655 1.944 0.634 0.633 0.833 0.833 CA 1.586 7 residues pruned to eliminate duplicates Z: 41 65.012 2.496 1.000 0.647 0.975 0.700 CB 1.840 41 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 14 30.276 2.200 0.699 0.887 1.000 0.846 CA 1.620 14 residues pruned to eliminate duplicates Z: 21 34.960 2.149 1.038 0.676 0.950 0.750 CB 1.598 21 residues pruned to eliminate duplicates Z: 21 36.268 2.150 1.136 0.689 0.950 0.750 CB 1.563 21 residues pruned to eliminate duplicates Z: 15 29.793 2.123 0.752 0.884 1.000 0.714 CB 1.547 15 residues pruned to eliminate duplicates Z: 21 35.104 2.134 1.056 0.719 0.950 0.700 CB 1.544 21 residues pruned to eliminate duplicates Z: 21 36.029 2.130 1.115 0.698 0.950 0.800 CB 1.571 21 residues pruned to eliminate duplicates Z: 22 31.574 2.106 1.108 0.665 0.905 0.762 CB 1.473 22 residues pruned to eliminate duplicates Z: 20 31.822 2.165 0.985 0.672 0.895 0.789 CB 1.620 20 residues pruned to eliminate duplicates Z: 22 31.567 2.108 0.853 0.659 1.000 0.762 CB 1.522 22 residues pruned to eliminate duplicates Z: 21 38.408 2.131 1.257 0.690 0.950 0.750 CB 1.579 21 residues pruned to eliminate duplicates Z: 21 37.696 2.154 1.166 0.689 0.950 0.750 CB 1.600 21 residues pruned to eliminate duplicates Z: 16 35.213 2.087 1.138 0.920 1.000 0.600 CB 1.435 16 residues pruned to eliminate duplicates Z: 20 37.270 2.180 1.155 0.676 0.947 0.789 CB 1.633 20 residues pruned to eliminate duplicates Z: 21 36.791 2.135 1.210 0.696 0.950 0.750 CB 1.535 21 residues pruned to eliminate duplicates Z: 6 3.838 1.803 0.662 0.381 0.800 0.600 CB 0.812 6 residues pruned to eliminate duplicates Z: 21 31.726 2.092 1.003 0.700 0.900 0.700 CB 1.567 21 residues pruned to eliminate duplicates Z: 19 42.898 2.235 1.131 0.817 1.000 0.722 CB 1.612 19 residues pruned to eliminate duplicates Z: 73 75.650 2.468 0.910 0.639 0.917 0.764 CB 1.811 73 residues pruned to eliminate duplicates Z: 73 82.250 2.471 1.015 0.639 0.972 0.694 CB 1.758 79 residues pruned to eliminate duplicates Z: 23 57.893 2.460 1.094 0.940 1.000 0.864 CB 1.663 23 residues pruned to eliminate duplicates Z: 25 55.550 2.448 1.093 0.862 1.000 0.792 CB 1.625 25 residues pruned to eliminate duplicates Z: 61 72.986 2.450 0.915 0.702 0.933 0.750 CB 1.789 61 residues pruned to eliminate duplicates Z: 59 77.168 2.502 1.036 0.707 0.931 0.655 CB 1.770 59 residues pruned to eliminate duplicates Z: 24 44.348 2.352 0.935 0.879 0.957 0.739 CB 1.540 24 residues pruned to eliminate duplicates Z: 24 51.346 2.414 0.881 0.924 1.000 0.739 CB 1.656 25 residues pruned to eliminate duplicates Z: 22 61.642 2.497 1.260 0.948 1.000 0.762 CB 1.646 22 residues pruned to eliminate duplicates Z: 25 57.233 2.411 1.226 0.854 1.000 0.625 CB 1.608 25 residues pruned to eliminate duplicates Z: 72 81.412 2.487 1.053 0.639 0.944 0.704 CB 1.760 72 residues pruned to eliminate duplicates Z: 27 48.852 2.392 1.124 0.785 0.923 0.577 CB 1.590 27 residues pruned to eliminate duplicates Z: 27 48.908 2.347 1.132 0.791 0.962 0.654 CB 1.545 27 residues pruned to eliminate duplicates Z: 73 76.927 2.453 1.029 0.633 0.931 0.597 CB 1.727 73 residues pruned to eliminate duplicates Z: 23 58.364 2.476 1.140 0.939 1.000 0.545 CB 1.633 23 residues pruned to eliminate duplicates Z: 24 61.317 2.419 1.209 0.943 1.000 0.652 CB 1.657 24 residues pruned to eliminate duplicates Z: 27 52.314 2.333 1.086 0.808 0.962 0.577 CB 1.676 27 residues pruned to eliminate duplicates Z: 61 76.093 2.478 1.008 0.689 0.933 0.667 CB 1.779 60 residues pruned to eliminate duplicates Z: 23 60.625 2.465 1.244 0.940 1.000 0.955 CB 1.624 23 residues pruned to eliminate duplicates Z: 61 77.624 2.448 1.117 0.707 0.933 0.650 CB 1.716 61 residues pruned to eliminate duplicates Z: 25 52.701 2.440 1.174 0.859 0.958 0.750 CB 1.557 25 residues pruned to eliminate duplicates Z: 61 73.721 2.444 0.989 0.709 0.950 0.767 CB 1.705 61 residues pruned to eliminate duplicates Z: 62 76.154 2.443 1.036 0.694 0.934 0.689 CB 1.758 62 residues pruned to eliminate duplicates Z: 61 81.112 2.458 1.059 0.697 0.967 0.633 CB 1.788 61 residues pruned to eliminate duplicates Z: 40 47.934 2.404 0.930 0.535 0.872 0.590 CB 1.834 40 residues pruned to eliminate duplicates Z: 75 64.142 2.381 0.849 0.567 0.919 0.689 CB 1.728 75 residues pruned to eliminate duplicates Z: 62 76.548 2.453 0.984 0.716 0.918 0.689 CB 1.804 62 residues pruned to eliminate duplicates Z: 43 63.941 2.441 0.993 0.703 0.976 0.690 CB 1.727 43 residues pruned to eliminate duplicates Z: 43 48.940 2.374 0.897 0.544 0.905 0.643 CB 1.775 43 residues pruned to eliminate duplicates Z: 60 78.437 2.446 1.028 0.724 0.966 0.661 CB 1.740 60 residues pruned to eliminate duplicates Z: 46 54.418 2.433 0.952 0.530 0.911 0.578 CB 1.819 46 residues pruned to eliminate duplicates Z: 63 71.930 2.458 0.932 0.676 0.919 0.677 CB 1.779 63 residues pruned to eliminate duplicates Z: 49 53.971 2.458 0.927 0.549 0.875 0.646 CB 1.792 49 residues pruned to eliminate duplicates Z: 53 51.686 2.419 0.899 0.511 0.865 0.538 CB 1.784 53 residues pruned to eliminate duplicates Z: 40 49.084 2.394 0.896 0.568 0.923 0.590 CB 1.757 40 residues pruned to eliminate duplicates Z: 72 79.038 2.446 1.016 0.641 0.944 0.676 CB 1.767 72 residues pruned to eliminate duplicates Z: 73 76.894 2.457 0.994 0.640 0.931 0.639 CB 1.745 73 residues pruned to eliminate duplicates Z: 37 45.552 2.481 0.747 0.570 0.889 0.611 CB 1.842 37 residues pruned to eliminate duplicates Z: 41 48.500 2.386 0.946 0.544 0.900 0.575 CB 1.757 41 residues pruned to eliminate duplicates Z: 24 44.087 2.462 0.944 0.636 0.913 0.696 CB 1.852 24 residues pruned to eliminate duplicates Z: 24 44.960 2.455 0.995 0.615 0.913 0.739 CB 1.881 24 residues pruned to eliminate duplicates Z: 45 54.733 2.406 0.996 0.655 0.909 0.636 CB 1.636 45 residues pruned to eliminate duplicates Z: 74 79.414 2.421 1.062 0.619 0.959 0.521 CB 1.736 74 residues pruned to eliminate duplicates Z: 22 35.092 2.341 0.818 0.607 0.952 0.476 CB 1.707 22 residues pruned to eliminate duplicates Z: 23 34.978 2.388 0.847 0.617 0.864 0.682 CB 1.753 23 residues pruned to eliminate duplicates Z: 60 80.192 2.460 1.014 0.703 0.983 0.746 CB 1.783 60 residues pruned to eliminate duplicates Z: 21 32.487 2.357 0.702 0.627 0.900 0.700 CB 1.786 21 residues pruned to eliminate duplicates Z: 25 41.344 2.372 0.850 0.631 0.917 0.833 CA 1.855 25 residues pruned to eliminate duplicates Z: 60 74.313 2.466 0.979 0.703 0.949 0.797 CB 1.736 60 residues pruned to eliminate duplicates Z: 74 68.133 2.434 0.957 0.599 0.890 0.740 CB 1.712 74 residues pruned to eliminate duplicates Z: 12 39.662 2.438 0.972 0.885 1.000 0.909 CA 1.796 12 residues pruned to eliminate duplicates Z: 34 47.791 2.444 0.889 0.602 0.909 0.667 CB 1.798 34 residues pruned to eliminate duplicates Z: 74 72.735 2.445 0.926 0.624 0.932 0.726 CB 1.728 74 residues pruned to eliminate duplicates Z: 27 33.694 2.317 0.908 0.535 0.846 0.692 CB 1.707 27 residues pruned to eliminate duplicates Z: 75 73.270 2.434 0.894 0.630 0.946 0.662 CB 1.728 75 residues pruned to eliminate duplicates Z: 23 30.487 2.325 0.746 0.545 0.909 0.591 CB 1.685 23 residues pruned to eliminate duplicates Z: 35 39.001 2.333 0.815 0.497 0.941 0.647 CB 1.684 35 residues pruned to eliminate duplicates Z: 19 22.689 2.293 0.777 0.357 0.889 0.667 CB 1.723 19 residues pruned to eliminate duplicates Z: 74 68.191 2.416 0.888 0.604 0.932 0.685 CB 1.701 74 residues pruned to eliminate duplicates Z: 17 16.974 2.069 0.916 0.327 0.812 0.562 CB 1.593 17 residues pruned to eliminate duplicates Z: 34 38.300 2.378 0.739 0.503 0.909 0.667 CB 1.768 34 residues pruned to eliminate duplicates Z: 35 42.253 2.347 0.803 0.561 0.941 0.735 CB 1.715 35 residues pruned to eliminate duplicates Z: 15 14.760 2.290 0.697 0.351 0.786 0.643 CB 1.519 15 residues pruned to eliminate duplicates Z: 51 58.459 2.463 0.955 0.510 0.940 0.660 CB 1.808 51 residues pruned to eliminate duplicates Z: 6 13.346 2.339 0.507 0.631 0.800 0.800 CB 1.872 6 residues pruned to eliminate duplicates Z: 34 45.829 2.463 0.851 0.530 0.939 0.788 CB 1.809 34 residues pruned to eliminate duplicates Z: 51 55.704 2.454 0.836 0.513 0.940 0.760 CB 1.837 51 residues pruned to eliminate duplicates Z: 70 77.008 2.462 1.000 0.645 0.957 0.681 CB 1.719 70 residues pruned to eliminate duplicates Z: 14 8.945 1.653 0.935 0.535 0.846 0.692 CB 0.885 23 residues pruned to eliminate duplicates Z: 11 4.210 1.475 0.488 0.510 1.000 0.500 CB 0.600 Z: 6 7.922 1.634 1.087 0.414 1.000 0.600 CB 1.136 6 residues pruned to eliminate duplicates Z: 17 25.814 2.140 0.757 0.618 0.938 0.688 CB 1.638 17 residues pruned to eliminate duplicates Z: 18 21.537 2.059 0.610 0.555 0.941 0.529 CB 1.586 17 residues pruned to eliminate duplicates Z: 6 4.477 1.891 0.763 0.354 0.800 0.600 CB 0.879 6 residues pruned to eliminate duplicates 120 residues left after pruning, divided into chains as follows: A: 19 B: 73 C: 11 D: 17 CC for partial structure against native data = 44.07 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.486, Connect. = 0.740 for dens.mod. cycle 1 = 0.300, Contrast = 0.562, Connect. = 0.772 for dens.mod. cycle 2 = 0.300, Contrast = 0.663, Connect. = 0.798 for dens.mod. cycle 3 = 0.300, Contrast = 0.676, Connect. = 0.802 for dens.mod. cycle 4 = 0.300, Contrast = 0.690, Connect. = 0.805 for dens.mod. cycle 5 = 0.300, Contrast = 0.696, Connect. = 0.806 for dens.mod. cycle 6 = 0.300, Contrast = 0.703, Connect. = 0.808 for dens.mod. cycle 7 = 0.300, Contrast = 0.707, Connect. = 0.809 for dens.mod. cycle 8 = 0.300, Contrast = 0.710, Connect. = 0.810 for dens.mod. cycle 9 = 0.300, Contrast = 0.712, Connect. = 0.810 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 839 peaks > 0.5 sigma used to seed fragment search Space for about 160 unique residues taking solvent into account 170 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 23 53.085 2.443 1.028 0.934 1.000 0.864 CB 1.593 B: 24 47.271 2.457 0.760 0.894 1.000 0.870 CB 1.635 24 residues pruned to eliminate duplicates C: 12 41.177 2.447 1.004 0.918 1.000 1.000 CB 1.786 D: 24 53.218 2.469 1.041 0.910 0.957 0.913 CB 1.632 23 residues pruned to eliminate duplicates E: 23 59.157 2.449 1.151 0.942 1.000 0.818 CB 1.659 24 residues pruned to eliminate duplicates F: 12 41.130 2.395 0.972 0.911 1.000 0.727 CA 1.860 13 residues pruned to eliminate duplicates G: 26 44.238 2.458 0.870 0.835 0.920 0.640 CB 1.567 26 residues pruned to eliminate duplicates H: 15 30.792 2.090 0.993 0.873 0.929 0.571 CB 1.550 I: 9 11.117 2.203 0.398 0.505 1.000 0.625 CB 1.270 J: 41 44.171 2.377 0.864 0.541 0.850 0.650 CB 1.781 11 residues pruned to eliminate duplicates K: 10 16.975 2.114 0.862 0.563 1.000 0.778 CB 1.352 9 residues pruned to eliminate duplicates L: 13 36.429 2.277 0.977 0.870 1.000 0.833 CB 1.705 13 residues pruned to eliminate duplicates M: 48 48.779 2.374 0.945 0.519 0.915 0.660 CB 1.652 41 residues pruned to eliminate duplicates N: 14 27.025 2.208 1.003 0.827 0.846 0.692 CB 1.509 14 residues pruned to eliminate duplicates O: 13 34.865 2.260 0.856 0.878 1.000 1.000 CB 1.741 13 residues pruned to eliminate duplicates P: 23 46.662 2.449 0.699 0.949 1.000 0.864 CB 1.650 23 residues pruned to eliminate duplicates Q: 50 48.680 2.450 0.754 0.513 0.898 0.633 CB 1.779 48 residues pruned to eliminate duplicates R: 23 51.379 2.424 1.031 0.936 1.000 0.864 CB 1.549 23 residues pruned to eliminate duplicates S: 24 51.990 2.476 0.958 0.886 0.957 0.870 CB 1.687 24 residues pruned to eliminate duplicates T: 19 29.086 2.021 0.787 0.867 1.000 0.667 CB 1.389 15 residues pruned to eliminate duplicates U: 13 36.859 2.283 1.033 0.878 1.000 0.917 CA 1.663 13 residues pruned to eliminate duplicates V: 25 43.171 2.343 0.729 0.911 1.000 0.875 CB 1.542 25 residues pruned to eliminate duplicates W: 12 38.261 2.422 0.856 0.912 1.000 1.000 CA 1.819 12 residues pruned to eliminate duplicates X: 12 34.958 2.440 0.737 0.853 1.000 0.909 CA 1.838 12 residues pruned to eliminate duplicates Y: 24 55.422 2.404 0.984 0.937 1.000 0.826 CB 1.686 25 residues pruned to eliminate duplicates Z: 13 30.784 2.282 0.771 0.876 1.000 0.750 CA 1.598 13 residues pruned to eliminate duplicates Z: 23 46.856 2.441 0.730 0.936 1.000 1.000 CB 1.647 23 residues pruned to eliminate duplicates Z: 23 44.835 2.395 0.810 0.940 1.000 0.818 CB 1.531 23 residues pruned to eliminate duplicates Z: 13 23.979 2.264 0.375 0.886 1.000 0.917 CA 1.604 13 residues pruned to eliminate duplicates Z: 14 26.237 2.175 0.498 0.885 1.000 0.846 CB 1.613 14 residues pruned to eliminate duplicates Z: 24 53.307 2.363 1.244 0.895 1.000 0.696 CB 1.502 23 residues pruned to eliminate duplicates Z: 13 40.410 2.281 1.091 0.909 1.000 0.667 CB 1.736 13 residues pruned to eliminate duplicates Z: 34 40.106 2.364 0.921 0.459 0.939 0.636 CB 1.707 34 residues pruned to eliminate duplicates Z: 15 23.219 2.111 0.472 0.810 0.929 0.786 CB 1.641 15 residues pruned to eliminate duplicates Z: 18 17.846 2.247 0.596 0.418 0.882 0.706 CB 1.491 17 residues pruned to eliminate duplicates Z: 12 36.198 2.365 0.782 0.882 1.000 0.727 CA 1.874 12 residues pruned to eliminate duplicates Z: 23 44.252 2.446 0.646 0.950 1.000 0.955 CB 1.617 23 residues pruned to eliminate duplicates Z: 15 33.188 2.151 0.807 0.913 1.000 0.643 CB 1.614 19 residues pruned to eliminate duplicates Z: 51 53.572 2.418 0.867 0.516 0.920 0.660 CB 1.796 51 residues pruned to eliminate duplicates Z: 8 13.022 1.982 0.938 0.478 0.857 0.571 CA 1.529 8 residues pruned to eliminate duplicates Z: 24 42.321 2.373 0.629 0.895 1.000 0.870 CB 1.637 24 residues pruned to eliminate duplicates Z: 14 40.062 2.173 1.103 0.947 1.000 0.462 CB 1.680 15 residues pruned to eliminate duplicates Z: 43 58.205 2.411 0.884 0.719 0.952 0.738 CB 1.703 43 residues pruned to eliminate duplicates Z: 24 55.605 2.446 0.979 0.949 1.000 0.783 CB 1.653 24 residues pruned to eliminate duplicates Z: 24 57.841 2.455 1.115 0.902 1.000 0.652 CB 1.656 25 residues pruned to eliminate duplicates Z: 20 26.416 2.313 0.639 0.515 0.895 0.737 CA 1.761 20 residues pruned to eliminate duplicates Z: 23 48.518 2.426 0.941 0.918 0.955 0.955 CB 1.623 23 residues pruned to eliminate duplicates Z: 23 48.127 2.426 0.795 0.933 1.000 0.818 CB 1.644 23 residues pruned to eliminate duplicates Z: 23 49.409 2.390 1.035 0.898 0.955 0.636 CB 1.623 23 residues pruned to eliminate duplicates Z: 12 26.566 2.588 0.543 0.601 1.000 0.727 CB 1.821 12 residues pruned to eliminate duplicates Z: 12 38.790 2.430 0.943 0.883 1.000 0.727 CB 1.792 12 residues pruned to eliminate duplicates Z: 15 26.123 2.065 0.790 0.906 0.929 0.643 CB 1.447 15 residues pruned to eliminate duplicates Z: 37 52.687 2.481 0.794 0.610 0.944 0.611 CB 1.881 37 residues pruned to eliminate duplicates Z: 10 13.220 1.815 0.619 0.776 0.778 0.333 CB 1.511 10 residues pruned to eliminate duplicates Z: 7 12.874 2.099 0.346 0.886 0.833 0.833 CA 1.611 7 residues pruned to eliminate duplicates Z: 6 9.601 2.025 0.132 0.787 1.000 1.000 CB 1.455 6 residues pruned to eliminate duplicates Z: 17 24.534 2.139 0.760 0.589 0.938 0.812 CB 1.595 10 residues pruned to eliminate duplicates Z: 63 69.111 2.419 0.975 0.670 0.887 0.661 CB 1.770 62 residues pruned to eliminate duplicates Z: 23 53.883 2.492 0.960 0.942 1.000 0.818 CB 1.631 23 residues pruned to eliminate duplicates Z: 18 22.492 2.252 1.184 0.414 0.824 0.647 CB 1.473 18 residues pruned to eliminate duplicates Z: 33 54.861 2.526 0.939 0.624 0.938 0.688 CB 1.879 33 residues pruned to eliminate duplicates Z: 39 52.211 2.341 0.963 0.691 0.974 0.684 CB 1.589 39 residues pruned to eliminate duplicates Z: 8 13.617 1.941 0.391 0.889 0.857 0.714 CA 1.600 8 residues pruned to eliminate duplicates Z: 22 32.743 2.081 1.024 0.693 0.952 0.667 CB 1.494 22 residues pruned to eliminate duplicates Z: 13 10.205 1.903 0.374 0.454 0.833 0.583 CB 1.418 13 residues pruned to eliminate duplicates Z: 15 16.294 1.914 0.679 0.478 0.929 0.643 CB 1.492 15 residues pruned to eliminate duplicates Z: 8 10.477 1.574 0.450 0.874 1.000 0.714 CA 1.263 8 residues pruned to eliminate duplicates Z: 16 24.640 2.105 0.474 0.863 1.000 0.867 CB 1.504 16 residues pruned to eliminate duplicates Z: 17 18.969 2.209 0.822 0.353 0.938 0.625 CB 1.473 17 residues pruned to eliminate duplicates Z: 23 47.469 2.444 0.831 0.937 1.000 0.955 CB 1.574 23 residues pruned to eliminate duplicates Z: 60 78.628 2.440 1.078 0.707 0.949 0.678 CB 1.762 60 residues pruned to eliminate duplicates Z: 7 9.983 1.895 0.533 0.679 1.000 0.667 CB 1.190 7 residues pruned to eliminate duplicates Z: 7 9.045 1.834 0.998 0.347 0.833 0.500 CB 1.429 7 residues pruned to eliminate duplicates Z: 9 13.805 2.203 0.594 0.573 0.875 0.500 CB 1.481 9 residues pruned to eliminate duplicates Z: 21 55.420 2.490 1.183 0.943 1.000 0.700 CB 1.580 21 residues pruned to eliminate duplicates Z: 62 65.854 2.346 0.960 0.694 0.934 0.656 CB 1.644 62 residues pruned to eliminate duplicates Z: 9 16.224 2.137 0.576 0.619 1.000 0.625 CA 1.522 9 residues pruned to eliminate duplicates Z: 21 35.332 2.102 1.125 0.695 0.950 0.800 CB 1.558 14 residues pruned to eliminate duplicates Z: 23 43.657 2.403 0.831 0.906 1.000 0.818 CB 1.504 23 residues pruned to eliminate duplicates Z: 13 24.847 2.172 0.637 0.861 1.000 0.750 CB 1.482 13 residues pruned to eliminate duplicates Z: 74 77.007 2.441 1.010 0.635 0.932 0.712 CB 1.737 75 residues pruned to eliminate duplicates Z: 34 50.188 2.415 0.950 0.566 0.939 0.636 CB 1.852 37 residues pruned to eliminate duplicates Z: 13 31.817 2.236 0.863 0.861 1.000 0.667 CB 1.620 13 residues pruned to eliminate duplicates Z: 14 33.191 2.284 0.681 0.896 1.000 0.923 CB 1.718 14 residues pruned to eliminate duplicates Z: 25 53.269 2.305 1.111 0.935 1.000 0.750 CB 1.558 25 residues pruned to eliminate duplicates Z: 16 26.848 2.046 0.733 0.874 1.000 0.667 CB 1.424 16 residues pruned to eliminate duplicates Z: 31 46.651 2.443 1.037 0.534 0.933 0.700 CB 1.774 31 residues pruned to eliminate duplicates Z: 23 60.085 2.444 1.215 0.962 1.000 0.864 CB 1.619 23 residues pruned to eliminate duplicates Z: 8 12.246 2.108 0.422 0.632 0.857 0.571 CA 1.591 9 residues pruned to eliminate duplicates Z: 16 21.196 1.997 0.571 0.822 1.000 0.800 CB 1.320 16 residues pruned to eliminate duplicates Z: 23 42.979 2.418 0.623 0.924 1.000 1.000 CB 1.639 23 residues pruned to eliminate duplicates Z: 17 25.080 2.135 0.711 0.661 0.938 0.812 CB 1.578 17 residues pruned to eliminate duplicates Z: 7 13.299 1.813 0.812 0.784 1.000 0.667 CA 1.287 7 residues pruned to eliminate duplicates Z: 51 44.296 2.398 0.734 0.510 0.920 0.740 CB 1.622 51 residues pruned to eliminate duplicates Z: 18 23.005 2.078 0.722 0.603 0.941 0.765 CA 1.503 17 residues pruned to eliminate duplicates Z: 21 19.624 2.140 0.739 0.377 0.900 0.650 CB 1.494 15 residues pruned to eliminate duplicates Z: 10 9.474 2.052 0.433 0.428 0.667 0.556 CB 1.735 10 residues pruned to eliminate duplicates Z: 8 14.589 1.785 0.507 0.813 1.000 0.714 CA 1.561 8 residues pruned to eliminate duplicates Z: 35 56.158 2.384 1.070 0.749 0.941 0.676 CB 1.661 35 residues pruned to eliminate duplicates Z: 51 54.101 2.406 0.914 0.509 0.920 0.620 CB 1.790 51 residues pruned to eliminate duplicates Z: 13 21.660 2.017 0.799 0.825 0.917 0.417 CB 1.419 13 residues pruned to eliminate duplicates Z: 9 11.057 1.631 0.630 0.772 0.875 0.750 CB 1.322 9 residues pruned to eliminate duplicates Z: 6 12.759 1.833 0.877 0.850 1.000 0.800 CA 1.228 6 residues pruned to eliminate duplicates Z: 23 49.127 2.435 0.907 0.927 0.955 0.909 CB 1.656 23 residues pruned to eliminate duplicates Z: 14 30.998 2.082 0.835 0.860 1.000 0.846 CB 1.654 14 residues pruned to eliminate duplicates Z: 23 49.613 2.448 0.811 0.936 1.000 0.864 CB 1.661 23 residues pruned to eliminate duplicates Z: 16 20.950 2.208 0.507 0.595 0.867 0.600 CB 1.713 16 residues pruned to eliminate duplicates Z: 19 39.334 2.228 0.954 0.828 1.000 0.833 CB 1.604 21 residues pruned to eliminate duplicates Z: 36 53.762 2.415 0.899 0.639 0.914 0.686 CB 1.902 36 residues pruned to eliminate duplicates Z: 6 5.347 1.490 0.310 0.708 1.000 0.800 CB 1.014 Z: 8 8.238 1.653 0.417 0.755 0.857 0.714 CA 1.236 8 residues pruned to eliminate duplicates Z: 13 26.101 2.146 0.689 0.871 1.000 0.583 CB 1.517 13 residues pruned to eliminate duplicates Z: 74 70.976 2.408 0.920 0.636 0.918 0.726 CB 1.722 74 residues pruned to eliminate duplicates Z: 7 9.853 1.900 0.324 0.824 1.000 0.333 CB 1.208 7 residues pruned to eliminate duplicates Z: 13 9.088 1.925 0.617 0.351 0.833 0.583 CB 1.189 13 residues pruned to eliminate duplicates Z: 7 2.332 1.147 0.576 0.483 0.833 0.667 O 0.643 7 residues pruned to eliminate duplicates Z: 24 46.487 2.392 0.838 0.919 0.957 0.957 CB 1.625 24 residues pruned to eliminate duplicates Z: 16 36.273 2.275 1.001 0.812 1.000 0.867 CB 1.569 16 residues pruned to eliminate duplicates Z: 7 4.034 1.676 0.806 0.503 0.833 0.500 CB 0.651 Z: 35 42.022 2.393 0.873 0.516 0.941 0.765 CB 1.682 35 residues pruned to eliminate duplicates Z: 12 9.621 1.876 0.524 0.505 0.727 0.636 CA 1.388 12 residues pruned to eliminate duplicates Z: 29 45.636 2.451 0.933 0.560 0.964 0.750 CB 1.780 29 residues pruned to eliminate duplicates Z: 12 15.207 2.181 0.915 0.421 0.909 0.727 CB 1.312 12 residues pruned to eliminate duplicates Z: 9 7.435 1.558 0.728 0.433 1.000 0.875 CA 1.046 7 residues pruned to eliminate duplicates Z: 8 16.849 2.231 0.719 0.340 1.000 0.571 C 1.978 8 residues pruned to eliminate duplicates Z: 24 53.998 2.484 1.015 0.853 1.000 0.826 CB 1.663 24 residues pruned to eliminate duplicates Z: 8 2.098 1.553 0.099 0.358 0.857 0.429 CB 0.632 Z: 8 8.166 1.733 0.188 0.781 1.000 1.000 CA 1.169 8 residues pruned to eliminate duplicates Z: 21 31.885 2.079 0.994 0.758 0.950 0.750 CB 1.439 21 residues pruned to eliminate duplicates Z: 67 67.768 2.413 0.934 0.635 0.939 0.727 CB 1.677 67 residues pruned to eliminate duplicates Z: 8 10.026 1.818 0.341 0.561 1.000 0.714 CB 1.466 8 residues pruned to eliminate duplicates Z: 20 19.108 2.170 0.838 0.295 0.842 0.579 CB 1.641 20 residues pruned to eliminate duplicates Z: 7 16.221 2.228 0.487 0.604 1.000 0.667 CA 1.810 7 residues pruned to eliminate duplicates Z: 15 28.400 2.041 0.675 0.927 1.000 0.857 CA 1.556 15 residues pruned to eliminate duplicates Z: 13 27.830 2.524 0.613 0.598 1.000 0.750 CB 1.797 13 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 14 35.574 2.285 0.703 0.929 1.000 0.769 CB 1.775 14 residues pruned to eliminate duplicates Z: 21 33.241 2.145 0.901 0.673 0.950 0.700 CB 1.636 21 residues pruned to eliminate duplicates Z: 21 33.646 2.128 1.023 0.687 0.950 0.600 CB 1.550 21 residues pruned to eliminate duplicates Z: 21 31.924 2.142 0.857 0.690 0.950 0.750 CB 1.587 21 residues pruned to eliminate duplicates Z: 21 33.185 2.134 0.944 0.682 0.950 0.750 CB 1.593 21 residues pruned to eliminate duplicates Z: 21 34.245 2.131 1.051 0.689 0.950 0.800 CB 1.551 21 residues pruned to eliminate duplicates Z: 16 29.629 2.093 0.886 0.844 0.933 0.667 CB 1.544 16 residues pruned to eliminate duplicates Z: 21 38.039 2.132 1.216 0.678 0.950 0.600 CB 1.609 21 residues pruned to eliminate duplicates Z: 16 34.314 2.117 1.118 0.871 1.000 0.733 CB 1.441 16 residues pruned to eliminate duplicates Z: 14 32.759 2.167 1.049 0.854 0.923 0.692 CB 1.637 14 residues pruned to eliminate duplicates Z: 21 35.788 2.128 1.100 0.669 0.950 0.650 CB 1.613 21 residues pruned to eliminate duplicates Z: 21 36.496 2.118 1.181 0.696 0.900 0.750 CB 1.641 21 residues pruned to eliminate duplicates Z: 14 36.640 2.340 1.169 0.849 0.923 0.692 CB 1.608 14 residues pruned to eliminate duplicates Z: 20 38.534 2.200 1.067 0.731 1.000 0.632 CB 1.580 20 residues pruned to eliminate duplicates Z: 21 35.065 2.090 1.058 0.687 1.000 0.550 CB 1.536 21 residues pruned to eliminate duplicates Z: 20 37.222 2.173 1.066 0.723 1.000 0.737 CB 1.556 20 residues pruned to eliminate duplicates Z: 20 32.764 2.119 1.099 0.778 0.895 0.737 CB 1.478 20 residues pruned to eliminate duplicates Z: 73 72.829 2.455 0.921 0.641 0.917 0.708 CB 1.740 73 residues pruned to eliminate duplicates Z: 25 52.490 2.451 1.019 0.876 0.958 0.875 CB 1.642 25 residues pruned to eliminate duplicates Z: 67 63.666 2.369 0.905 0.640 0.909 0.697 CB 1.676 67 residues pruned to eliminate duplicates Z: 26 42.941 2.380 0.783 0.827 0.920 0.800 CB 1.657 26 residues pruned to eliminate duplicates Z: 57 67.041 2.430 0.928 0.715 0.911 0.732 CB 1.727 57 residues pruned to eliminate duplicates Z: 26 53.858 2.462 1.046 0.806 0.960 0.840 CB 1.705 26 residues pruned to eliminate duplicates Z: 24 53.135 2.458 0.953 0.871 1.000 0.826 CB 1.684 24 residues pruned to eliminate duplicates Z: 61 71.950 2.454 0.930 0.703 0.933 0.667 CB 1.746 61 residues pruned to eliminate duplicates Z: 60 72.560 2.479 0.894 0.716 0.949 0.695 CB 1.743 60 residues pruned to eliminate duplicates Z: 25 57.401 2.476 1.159 0.875 0.958 0.792 CB 1.663 25 residues pruned to eliminate duplicates Z: 61 76.564 2.468 1.023 0.702 0.933 0.733 CB 1.764 61 residues pruned to eliminate duplicates Z: 60 67.936 2.407 0.915 0.703 0.932 0.746 CB 1.712 60 residues pruned to eliminate duplicates Z: 48 55.271 2.404 0.886 0.622 0.915 0.745 CB 1.732 48 residues pruned to eliminate duplicates Z: 28 45.946 2.405 0.925 0.779 0.926 0.778 CB 1.613 28 residues pruned to eliminate duplicates Z: 61 73.809 2.452 0.937 0.708 0.933 0.783 CB 1.779 61 residues pruned to eliminate duplicates Z: 24 55.697 2.489 1.140 0.869 0.957 0.913 CB 1.666 24 residues pruned to eliminate duplicates Z: 23 56.083 2.475 1.075 0.940 1.000 0.818 CB 1.617 23 residues pruned to eliminate duplicates Z: 60 79.104 2.468 1.083 0.686 0.949 0.678 CB 1.780 60 residues pruned to eliminate duplicates Z: 23 55.546 2.446 1.075 0.944 1.000 0.909 CB 1.615 23 residues pruned to eliminate duplicates Z: 74 74.495 2.459 0.929 0.634 0.945 0.699 CB 1.715 74 residues pruned to eliminate duplicates Z: 56 74.346 2.485 1.067 0.722 0.909 0.727 CB 1.756 56 residues pruned to eliminate duplicates Z: 62 69.425 2.421 0.964 0.693 0.885 0.754 CB 1.770 62 residues pruned to eliminate duplicates Z: 60 79.070 2.475 1.045 0.713 0.949 0.746 CB 1.766 60 residues pruned to eliminate duplicates Z: 61 73.068 2.473 0.942 0.709 0.933 0.733 CB 1.741 61 residues pruned to eliminate duplicates Z: 60 70.208 2.472 0.854 0.694 0.932 0.695 CB 1.792 60 residues pruned to eliminate duplicates Z: 6 7.055 2.333 0.182 0.391 1.000 0.600 CB 1.284 6 residues pruned to eliminate duplicates Z: 39 47.011 2.422 0.755 0.565 0.921 0.605 CB 1.828 39 residues pruned to eliminate duplicates Z: 50 51.343 2.382 0.918 0.562 0.857 0.551 CB 1.763 50 residues pruned to eliminate duplicates Z: 37 53.720 2.466 0.872 0.656 0.944 0.667 CB 1.776 37 residues pruned to eliminate duplicates Z: 68 63.424 2.404 0.798 0.656 0.910 0.642 CB 1.703 68 residues pruned to eliminate duplicates Z: 61 77.284 2.457 0.972 0.711 0.967 0.817 CB 1.759 61 residues pruned to eliminate duplicates Z: 73 74.646 2.448 0.984 0.626 0.931 0.694 CB 1.727 73 residues pruned to eliminate duplicates Z: 73 76.403 2.457 0.996 0.648 0.931 0.750 CB 1.720 73 residues pruned to eliminate duplicates Z: 59 78.973 2.512 0.930 0.721 0.966 0.741 CB 1.814 59 residues pruned to eliminate duplicates Z: 39 47.760 2.438 0.860 0.587 0.868 0.711 CB 1.809 39 residues pruned to eliminate duplicates Z: 60 77.259 2.466 0.972 0.718 0.966 0.661 CB 1.758 60 residues pruned to eliminate duplicates Z: 59 66.608 2.355 1.082 0.632 0.931 0.603 CB 1.693 59 residues pruned to eliminate duplicates Z: 53 56.851 2.430 0.933 0.528 0.923 0.654 CB 1.769 53 residues pruned to eliminate duplicates Z: 23 53.318 2.494 1.192 0.633 0.955 0.500 CB 1.922 23 residues pruned to eliminate duplicates Z: 74 78.983 2.446 1.032 0.639 0.959 0.658 CB 1.703 76 residues pruned to eliminate duplicates Z: 12 14.619 1.744 0.856 0.808 0.818 0.455 CB 1.272 12 residues pruned to eliminate duplicates Z: 51 55.164 2.434 0.896 0.516 0.960 0.660 CB 1.734 51 residues pruned to eliminate duplicates Z: 37 44.324 2.420 0.820 0.572 0.889 0.750 CB 1.760 37 residues pruned to eliminate duplicates Z: 19 46.784 2.498 1.030 0.679 1.000 0.667 CB 1.845 19 residues pruned to eliminate duplicates Z: 17 30.178 2.368 0.770 0.651 0.875 0.625 CA 1.788 17 residues pruned to eliminate duplicates Z: 51 51.664 2.425 0.793 0.512 0.940 0.720 CB 1.766 51 residues pruned to eliminate duplicates Z: 27 33.793 2.344 0.818 0.539 0.846 0.615 CB 1.770 27 residues pruned to eliminate duplicates Z: 59 66.259 2.380 0.899 0.682 0.966 0.672 CB 1.687 59 residues pruned to eliminate duplicates Z: 73 77.478 2.484 0.940 0.648 0.944 0.764 CB 1.746 73 residues pruned to eliminate duplicates Z: 32 23.422 2.066 0.631 0.488 0.806 0.548 CB 1.567 32 residues pruned to eliminate duplicates Z: 62 70.108 2.413 0.974 0.674 0.934 0.721 CB 1.717 62 residues pruned to eliminate duplicates Z: 74 78.272 2.441 1.000 0.634 0.945 0.712 CB 1.751 74 residues pruned to eliminate duplicates Z: 37 50.630 2.480 0.780 0.602 0.944 0.778 CB 1.837 37 residues pruned to eliminate duplicates Z: 74 72.772 2.411 1.007 0.615 0.918 0.671 CB 1.720 74 residues pruned to eliminate duplicates Z: 37 45.361 2.459 0.858 0.499 0.917 0.722 CB 1.808 38 residues pruned to eliminate duplicates Z: 6 3.257 1.616 0.341 0.260 0.800 0.200 CA 1.105 6 residues pruned to eliminate duplicates Z: 16 21.075 2.277 0.979 0.311 0.867 0.533 CB 1.719 15 residues pruned to eliminate duplicates Z: 9 9.294 1.971 0.684 0.521 1.000 0.750 CB 0.969 9 residues pruned to eliminate duplicates Z: 37 38.028 2.398 0.775 0.442 0.889 0.667 CB 1.778 37 residues pruned to eliminate duplicates Z: 72 67.918 2.412 0.935 0.597 0.915 0.718 CB 1.720 72 residues pruned to eliminate duplicates Z: 17 23.846 2.291 0.775 0.392 1.000 0.875 CB 1.643 17 residues pruned to eliminate duplicates Z: 17 21.349 2.228 0.838 0.328 0.875 0.750 CB 1.798 17 residues pruned to eliminate duplicates Z: 48 57.084 2.453 0.927 0.525 0.957 0.660 CB 1.795 48 residues pruned to eliminate duplicates Z: 37 44.998 2.440 0.901 0.488 0.917 0.639 CB 1.785 37 residues pruned to eliminate duplicates Z: 73 77.206 2.482 0.956 0.632 0.944 0.792 CB 1.753 73 residues pruned to eliminate duplicates Z: 17 16.811 2.232 0.780 0.317 0.875 0.562 CB 1.480 17 residues pruned to eliminate duplicates Z: 37 43.960 2.414 0.866 0.479 0.944 0.639 CB 1.759 37 residues pruned to eliminate duplicates Z: 17 17.618 2.308 0.771 0.277 0.875 0.625 CB 1.584 17 residues pruned to eliminate duplicates Z: 10 5.333 1.575 0.613 0.521 1.000 0.667 CB 0.686 7 residues pruned to eliminate duplicates Z: 6 2.216 1.226 0.285 0.336 1.000 0.400 CB 0.752 6 residues pruned to eliminate duplicates Z: 11 3.644 1.552 0.410 0.499 0.800 0.500 CB 0.658 11 residues pruned to eliminate duplicates Z: 18 23.768 2.144 0.744 0.559 0.882 0.588 CB 1.650 18 residues pruned to eliminate duplicates Z: 18 25.571 2.149 0.936 0.519 0.941 0.529 CB 1.554 17 residues pruned to eliminate duplicates Z: 6 6.842 1.583 0.814 0.396 1.000 0.800 C 1.189 6 residues pruned to eliminate duplicates Z: 18 21.085 2.087 0.642 0.519 0.941 0.588 CA 1.555 18 residues pruned to eliminate duplicates Z: 17 29.114 2.257 0.880 0.573 0.938 0.625 CB 1.706 18 residues pruned to eliminate duplicates Z: 6 4.993 1.737 0.782 0.363 1.000 0.600 CA 0.836 6 residues pruned to eliminate duplicates Z: 10 16.271 1.997 0.915 0.615 0.889 0.667 CA 1.430 10 residues pruned to eliminate duplicates Z: 18 25.996 2.151 0.779 0.564 0.941 0.588 CB 1.645 18 residues pruned to eliminate duplicates Z: 18 23.667 2.143 0.767 0.510 0.941 0.529 CB 1.594 17 residues pruned to eliminate duplicates 120 residues left after pruning, divided into chains as follows: A: 21 B: 72 C: 9 D: 18 CC for partial structure against native data = 43.93 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.488, Connect. = 0.739 for dens.mod. cycle 1 = 0.300, Contrast = 0.562, Connect. = 0.771 for dens.mod. cycle 2 = 0.300, Contrast = 0.663, Connect. = 0.798 for dens.mod. cycle 3 = 0.300, Contrast = 0.676, Connect. = 0.801 for dens.mod. cycle 4 = 0.300, Contrast = 0.689, Connect. = 0.804 for dens.mod. cycle 5 = 0.300, Contrast = 0.695, Connect. = 0.806 for dens.mod. cycle 6 = 0.300, Contrast = 0.702, Connect. = 0.807 for dens.mod. cycle 7 = 0.300, Contrast = 0.705, Connect. = 0.809 for dens.mod. cycle 8 = 0.300, Contrast = 0.708, Connect. = 0.809 for dens.mod. cycle 9 = 0.300, Contrast = 0.710, Connect. = 0.810 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 825 peaks > 0.5 sigma used to seed fragment search Space for about 160 unique residues taking solvent into account 177 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 25 44.281 2.328 0.752 0.895 0.958 0.833 CB 1.658 B: 13 34.209 2.279 0.865 0.857 1.000 0.833 CB 1.712 C: 23 57.688 2.485 1.098 0.941 1.000 0.773 CB 1.638 24 residues pruned to eliminate duplicates D: 10 14.425 2.151 0.450 0.481 1.000 0.667 CB 1.572 E: 14 41.082 2.262 0.985 0.937 1.000 0.769 CB 1.766 F: 23 40.931 2.419 0.570 0.934 1.000 0.909 CB 1.602 23 residues pruned to eliminate duplicates G: 61 74.675 2.459 0.952 0.721 0.933 0.750 CB 1.763 38 residues pruned to eliminate duplicates H: 12 29.527 2.333 0.742 0.848 1.000 0.455 CB 1.624 12 residues pruned to eliminate duplicates I: 11 48.263 2.582 1.036 0.917 1.000 1.000 CB 2.049 11 residues pruned to eliminate duplicates J: 18 18.851 2.241 0.764 0.340 0.882 0.647 CB 1.560 K: 15 35.287 2.131 0.940 0.914 1.000 0.857 CB 1.614 15 residues pruned to eliminate duplicates L: 13 33.439 2.272 1.054 0.873 0.917 0.917 CB 1.643 13 residues pruned to eliminate duplicates M: 25 45.094 2.307 0.671 0.904 1.000 0.875 CB 1.700 25 residues pruned to eliminate duplicates N: 25 47.108 2.367 0.805 0.930 1.000 0.875 CB 1.574 26 residues pruned to eliminate duplicates O: 52 55.394 2.430 0.961 0.499 0.902 0.647 CB 1.805 57 residues pruned to eliminate duplicates P: 15 30.680 2.183 0.673 0.910 1.000 0.786 CA 1.593 14 residues pruned to eliminate duplicates Q: 13 29.619 2.249 0.939 0.837 0.917 0.667 CB 1.600 13 residues pruned to eliminate duplicates R: 27 42.600 2.445 0.689 0.840 0.962 0.808 CB 1.570 27 residues pruned to eliminate duplicates S: 23 41.833 2.421 0.637 0.926 1.000 0.864 CB 1.578 23 residues pruned to eliminate duplicates T: 23 46.338 2.433 0.776 0.938 1.000 0.955 CB 1.590 23 residues pruned to eliminate duplicates U: 13 31.955 2.205 0.832 0.896 1.000 0.833 CA 1.636 13 residues pruned to eliminate duplicates V: 24 59.100 2.438 1.160 0.933 1.000 0.739 CB 1.633 24 residues pruned to eliminate duplicates W: 15 29.669 2.108 0.833 0.854 0.929 0.857 CA 1.633 15 residues pruned to eliminate duplicates X: 13 34.843 2.239 0.919 0.896 1.000 0.917 CA 1.676 13 residues pruned to eliminate duplicates Y: 13 32.287 2.262 0.802 0.881 1.000 0.750 CA 1.655 13 residues pruned to eliminate duplicates Z: 13 27.202 2.260 0.722 0.811 0.917 0.917 CA 1.679 13 residues pruned to eliminate duplicates Z: 13 32.295 2.181 0.888 0.884 1.000 1.000 CA 1.636 13 residues pruned to eliminate duplicates Z: 15 28.764 2.143 0.638 0.903 1.000 0.786 CA 1.561 15 residues pruned to eliminate duplicates Z: 17 12.720 2.248 0.586 0.237 0.812 0.562 CB 1.491 17 residues pruned to eliminate duplicates Z: 34 45.374 2.384 1.075 0.493 0.939 0.697 CB 1.713 34 residues pruned to eliminate duplicates Z: 24 56.721 2.397 1.175 0.942 1.000 0.696 CB 1.574 24 residues pruned to eliminate duplicates Z: 23 48.389 2.472 0.737 0.937 1.000 0.955 CB 1.672 23 residues pruned to eliminate duplicates Z: 24 41.658 2.381 0.684 0.899 1.000 0.957 CB 1.548 24 residues pruned to eliminate duplicates Z: 16 23.976 2.065 0.605 0.857 0.933 0.867 CB 1.474 16 residues pruned to eliminate duplicates Z: 13 33.588 2.269 0.826 0.896 1.000 0.917 CA 1.677 13 residues pruned to eliminate duplicates Z: 25 39.705 2.413 0.727 0.854 0.917 0.625 CB 1.567 25 residues pruned to eliminate duplicates Z: 24 37.707 2.375 0.638 0.881 0.913 0.870 CB 1.603 24 residues pruned to eliminate duplicates Z: 12 29.412 2.367 0.513 0.897 1.000 1.000 CA 1.773 12 residues pruned to eliminate duplicates Z: 12 38.008 2.367 1.060 0.909 0.909 0.909 CA 1.835 12 residues pruned to eliminate duplicates Z: 15 34.477 2.114 1.098 0.898 0.929 0.857 CB 1.600 15 residues pruned to eliminate duplicates Z: 15 37.567 2.137 0.900 0.932 1.000 0.786 CA 1.727 15 residues pruned to eliminate duplicates Z: 23 43.842 2.435 0.683 0.929 1.000 0.864 CB 1.596 23 residues pruned to eliminate duplicates Z: 6 6.383 2.076 0.473 0.443 0.800 0.400 CB 1.237 6 residues pruned to eliminate duplicates Z: 17 23.301 2.071 0.969 0.598 0.875 0.625 CA 1.487 9 residues pruned to eliminate duplicates Z: 12 30.793 2.318 0.606 0.894 1.000 1.000 CA 1.789 12 residues pruned to eliminate duplicates Z: 63 70.855 2.412 1.070 0.667 0.903 0.597 CB 1.710 62 residues pruned to eliminate duplicates Z: 24 42.286 2.417 0.610 0.935 1.000 0.870 CB 1.579 24 residues pruned to eliminate duplicates Z: 23 50.983 2.462 0.940 0.946 1.000 0.909 CB 1.574 23 residues pruned to eliminate duplicates Z: 38 48.003 2.367 0.868 0.600 0.919 0.622 CB 1.766 38 residues pruned to eliminate duplicates Z: 39 56.825 2.417 0.964 0.729 0.947 0.763 CB 1.667 39 residues pruned to eliminate duplicates Z: 7 7.292 1.765 0.759 0.660 0.833 0.667 CB 0.992 7 residues pruned to eliminate duplicates Z: 18 24.764 2.323 0.874 0.371 1.000 0.765 CB 1.583 18 residues pruned to eliminate duplicates Z: 17 18.632 2.059 0.573 0.552 0.938 0.500 CB 1.458 17 residues pruned to eliminate duplicates Z: 9 14.474 1.919 0.545 0.832 1.000 0.750 CA 1.296 9 residues pruned to eliminate duplicates Z: 34 36.474 2.344 0.953 0.455 0.879 0.545 CB 1.653 34 residues pruned to eliminate duplicates Z: 40 39.683 2.347 0.713 0.564 0.872 0.667 CB 1.703 40 residues pruned to eliminate duplicates Z: 6 6.946 1.788 0.104 0.813 1.000 1.000 CB 1.199 6 residues pruned to eliminate duplicates Z: 50 44.799 2.359 0.876 0.504 0.878 0.633 CB 1.641 50 residues pruned to eliminate duplicates Z: 16 26.445 2.255 0.810 0.585 0.933 0.667 CB 1.652 17 residues pruned to eliminate duplicates Z: 24 42.133 2.432 0.752 0.924 0.957 0.870 CB 1.515 24 residues pruned to eliminate duplicates Z: 8 17.788 1.937 0.693 0.871 1.000 0.714 CA 1.496 8 residues pruned to eliminate duplicates Z: 24 43.052 2.385 0.675 0.899 0.957 0.913 CB 1.679 24 residues pruned to eliminate duplicates Z: 16 28.505 2.083 0.860 0.899 1.000 0.667 CB 1.358 16 residues pruned to eliminate duplicates Z: 15 31.361 2.131 0.737 0.915 1.000 0.857 CB 1.601 15 residues pruned to eliminate duplicates Z: 14 19.109 2.156 0.568 0.461 0.923 0.615 CA 1.767 14 residues pruned to eliminate duplicates Z: 12 21.692 2.083 0.775 0.774 0.909 0.727 CA 1.527 12 residues pruned to eliminate duplicates Z: 6 10.865 2.092 0.230 0.807 1.000 0.800 CB 1.445 6 residues pruned to eliminate duplicates Z: 8 5.551 1.847 0.353 0.394 1.000 0.571 CB 0.939 8 residues pruned to eliminate duplicates Z: 13 35.496 2.155 1.039 0.899 1.000 0.750 CB 1.666 13 residues pruned to eliminate duplicates Z: 9 11.187 1.989 0.560 0.866 0.625 0.500 CB 1.493 9 residues pruned to eliminate duplicates Z: 58 68.639 2.426 1.003 0.716 0.930 0.649 CB 1.655 58 residues pruned to eliminate duplicates Z: 14 37.843 2.182 0.947 0.941 1.000 0.462 CB 1.715 14 residues pruned to eliminate duplicates Z: 15 25.156 2.105 0.472 0.925 1.000 0.929 CA 1.523 15 residues pruned to eliminate duplicates Z: 9 12.367 2.155 0.618 0.585 0.875 0.750 CB 1.321 9 residues pruned to eliminate duplicates Z: 73 70.170 2.453 0.826 0.638 0.944 0.736 CB 1.717 73 residues pruned to eliminate duplicates Z: 24 43.048 2.432 0.601 0.928 1.000 0.957 CB 1.614 24 residues pruned to eliminate duplicates Z: 38 38.516 2.313 0.770 0.489 0.892 0.622 CB 1.753 38 residues pruned to eliminate duplicates Z: 17 22.327 2.357 1.033 0.345 0.875 0.688 CB 1.575 17 residues pruned to eliminate duplicates Z: 11 17.642 2.111 0.794 0.589 0.900 0.800 CB 1.504 11 residues pruned to eliminate duplicates Z: 21 35.151 2.138 1.062 0.687 0.950 0.750 CB 1.581 15 residues pruned to eliminate duplicates Z: 13 19.045 2.216 0.688 0.769 0.833 0.667 CB 1.390 13 residues pruned to eliminate duplicates Z: 61 68.607 2.436 0.922 0.697 0.917 0.733 CB 1.724 61 residues pruned to eliminate duplicates Z: 24 54.196 2.388 1.179 0.938 1.000 0.783 CB 1.510 24 residues pruned to eliminate duplicates Z: 12 38.614 2.323 1.025 0.888 1.000 0.818 CB 1.784 12 residues pruned to eliminate duplicates Z: 21 27.653 2.084 0.788 0.687 0.900 0.650 CB 1.554 21 residues pruned to eliminate duplicates Z: 17 18.480 2.127 0.581 0.521 0.938 0.500 CB 1.436 17 residues pruned to eliminate duplicates Z: 49 55.695 2.393 0.930 0.541 0.958 0.708 CB 1.744 49 residues pruned to eliminate duplicates Z: 17 18.457 2.231 0.892 0.380 0.750 0.625 CB 1.656 17 residues pruned to eliminate duplicates Z: 15 27.713 2.101 0.679 0.847 1.000 0.786 CB 1.559 15 residues pruned to eliminate duplicates Z: 23 47.753 2.378 0.938 0.917 0.955 0.864 CB 1.633 24 residues pruned to eliminate duplicates Z: 24 46.252 2.433 0.755 0.900 1.000 0.870 CB 1.613 24 residues pruned to eliminate duplicates Z: 19 20.403 2.073 0.614 0.501 0.944 0.722 CB 1.520 19 residues pruned to eliminate duplicates Z: 19 13.880 1.917 0.368 0.505 0.889 0.667 CB 1.396 19 residues pruned to eliminate duplicates Z: 16 19.971 2.214 0.576 0.564 0.867 0.533 CB 1.602 16 residues pruned to eliminate duplicates Z: 22 42.932 2.403 0.811 0.920 1.000 0.905 CB 1.515 22 residues pruned to eliminate duplicates Z: 24 40.975 2.346 0.647 0.875 0.957 0.870 CB 1.681 24 residues pruned to eliminate duplicates Z: 11 8.364 1.927 0.191 0.594 0.900 0.700 CB 1.170 11 residues pruned to eliminate duplicates Z: 39 40.437 2.340 0.651 0.606 0.895 0.842 CB 1.716 39 residues pruned to eliminate duplicates Z: 15 26.711 2.049 0.621 0.868 1.000 0.714 CB 1.571 15 residues pruned to eliminate duplicates Z: 23 44.650 2.415 0.808 0.911 1.000 0.909 CB 1.545 23 residues pruned to eliminate duplicates Z: 6 11.482 1.939 0.573 0.833 1.000 0.400 CA 1.263 6 residues pruned to eliminate duplicates Z: 58 65.746 2.402 0.982 0.694 0.912 0.719 CB 1.679 58 residues pruned to eliminate duplicates Z: 8 7.313 1.651 0.436 0.479 1.000 0.714 C 1.192 8 residues pruned to eliminate duplicates Z: 8 6.026 1.723 0.551 0.281 0.857 0.571 CB 1.273 Z: 51 49.525 2.410 0.792 0.532 0.920 0.740 CB 1.707 51 residues pruned to eliminate duplicates Z: 22 46.014 2.419 0.821 0.935 1.000 0.667 CB 1.589 22 residues pruned to eliminate duplicates Z: 14 26.585 2.051 0.950 0.880 1.000 0.846 CB 1.336 14 residues pruned to eliminate duplicates Z: 6 8.547 1.890 0.241 0.798 1.000 1.000 CB 1.255 6 residues pruned to eliminate duplicates Z: 19 39.755 2.215 1.125 0.813 0.944 0.778 CB 1.605 21 residues pruned to eliminate duplicates Z: 11 17.266 1.806 0.700 0.888 0.900 0.500 CA 1.423 11 residues pruned to eliminate duplicates Z: 10 4.624 1.597 0.304 0.521 0.889 0.667 CB 0.815 Z: 7 5.364 1.743 0.382 0.738 1.000 0.833 CB 0.734 Z: 34 44.684 2.410 0.827 0.541 0.970 0.727 CB 1.750 34 residues pruned to eliminate duplicates Z: 73 59.148 2.347 0.814 0.601 0.917 0.667 CB 1.623 73 residues pruned to eliminate duplicates Z: 15 42.062 2.388 1.236 0.800 1.000 0.857 CB 1.620 15 residues pruned to eliminate duplicates Z: 8 8.746 1.593 0.469 0.826 1.000 0.714 CA 1.066 8 residues pruned to eliminate duplicates Z: 23 43.146 2.399 0.762 0.913 1.000 0.955 CB 1.540 23 residues pruned to eliminate duplicates Z: 13 30.248 2.173 0.879 0.840 1.000 0.750 CA 1.595 13 residues pruned to eliminate duplicates Z: 11 20.277 2.307 0.598 0.596 1.000 0.900 CB 1.587 11 residues pruned to eliminate duplicates Z: 24 42.090 2.289 0.903 0.829 1.000 0.826 CB 1.516 24 residues pruned to eliminate duplicates Z: 11 16.716 2.231 0.749 0.557 0.800 0.800 CB 1.601 11 residues pruned to eliminate duplicates Z: 24 51.985 2.409 0.922 0.909 1.000 0.783 CB 1.661 24 residues pruned to eliminate duplicates Z: 14 22.893 2.202 0.788 0.715 0.923 0.769 CB 1.439 14 residues pruned to eliminate duplicates Z: 48 52.334 2.390 0.924 0.534 0.936 0.723 CB 1.715 47 residues pruned to eliminate duplicates Z: 43 52.018 2.399 0.890 0.533 0.976 0.714 CB 1.755 43 residues pruned to eliminate duplicates Z: 7 6.254 1.601 0.448 0.699 0.833 0.500 CB 1.102 7 residues pruned to eliminate duplicates Z: 18 43.590 2.298 1.021 0.836 1.000 0.882 CB 1.704 18 residues pruned to eliminate duplicates Z: 32 49.108 2.418 0.858 0.614 0.968 0.742 CB 1.822 32 residues pruned to eliminate duplicates Z: 15 19.016 2.004 0.749 0.525 0.929 0.714 CB 1.523 9 residues pruned to eliminate duplicates Z: 10 21.718 2.237 0.548 0.822 1.000 0.889 CA 1.583 10 residues pruned to eliminate duplicates Z: 22 43.983 2.475 0.919 0.829 1.000 0.857 CB 1.521 22 residues pruned to eliminate duplicates Z: 13 23.824 2.462 0.546 0.598 0.917 0.667 CB 1.796 13 residues pruned to eliminate duplicates Z: 6 8.798 1.950 0.434 0.729 0.800 0.600 CB 1.431 6 residues pruned to eliminate duplicates Z: 17 30.972 2.270 0.815 0.858 0.938 0.688 CB 1.476 17 residues pruned to eliminate duplicates Z: 10 23.291 2.137 0.752 0.818 1.000 0.778 CA 1.573 10 residues pruned to eliminate duplicates Z: 17 16.944 2.166 0.391 0.514 0.938 0.625 CB 1.479 17 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 15 27.729 2.110 0.725 0.859 0.929 0.929 CB 1.613 15 residues pruned to eliminate duplicates Z: 21 33.457 2.140 0.908 0.699 0.950 0.750 CB 1.608 21 residues pruned to eliminate duplicates Z: 17 31.088 2.010 0.971 0.837 0.938 0.562 CA 1.565 17 residues pruned to eliminate duplicates Z: 21 37.140 2.145 1.078 0.684 0.950 0.650 CB 1.656 21 residues pruned to eliminate duplicates Z: 22 37.413 2.120 1.133 0.667 0.952 0.571 CB 1.624 22 residues pruned to eliminate duplicates Z: 20 35.976 2.172 1.012 0.677 0.947 0.789 CB 1.694 20 residues pruned to eliminate duplicates Z: 22 36.863 2.114 1.099 0.685 0.952 0.667 CB 1.607 22 residues pruned to eliminate duplicates Z: 21 37.988 2.165 1.142 0.692 0.950 0.700 CB 1.617 21 residues pruned to eliminate duplicates Z: 21 37.291 2.158 1.101 0.683 0.950 0.750 CB 1.636 21 residues pruned to eliminate duplicates Z: 21 36.235 2.134 1.042 0.706 0.950 0.700 CB 1.624 21 residues pruned to eliminate duplicates Z: 21 37.819 2.138 1.145 0.689 0.950 0.700 CB 1.633 21 residues pruned to eliminate duplicates Z: 22 36.824 2.120 1.066 0.678 0.952 0.714 CB 1.635 22 residues pruned to eliminate duplicates Z: 21 36.466 2.123 1.185 0.684 0.900 0.750 CB 1.650 21 residues pruned to eliminate duplicates Z: 20 36.431 2.185 1.120 0.672 0.947 0.737 CB 1.626 20 residues pruned to eliminate duplicates Z: 21 36.629 2.094 1.129 0.688 0.950 0.550 CB 1.627 21 residues pruned to eliminate duplicates Z: 20 39.680 2.147 1.263 0.672 0.947 0.579 CA 1.688 20 residues pruned to eliminate duplicates Z: 26 28.031 1.995 1.030 0.595 0.880 0.560 CB 1.436 26 residues pruned to eliminate duplicates Z: 21 37.098 2.146 1.084 0.689 0.950 0.750 CB 1.642 21 residues pruned to eliminate duplicates Z: 21 38.552 2.130 1.198 0.677 0.950 0.750 CB 1.647 21 residues pruned to eliminate duplicates Z: 60 74.663 2.471 0.890 0.729 0.966 0.746 CB 1.754 60 residues pruned to eliminate duplicates Z: 74 72.165 2.455 0.873 0.631 0.945 0.712 CB 1.719 74 residues pruned to eliminate duplicates Z: 23 38.246 2.404 0.523 0.928 1.000 0.909 CB 1.560 23 residues pruned to eliminate duplicates Z: 74 70.973 2.418 0.915 0.640 0.918 0.685 CB 1.715 74 residues pruned to eliminate duplicates Z: 59 79.002 2.512 0.985 0.723 0.948 0.741 CB 1.794 59 residues pruned to eliminate duplicates Z: 62 68.709 2.420 0.916 0.677 0.918 0.721 CB 1.756 62 residues pruned to eliminate duplicates Z: 63 71.561 2.454 0.938 0.678 0.935 0.645 CB 1.734 63 residues pruned to eliminate duplicates Z: 61 70.501 2.463 0.830 0.696 0.950 0.767 CB 1.777 61 residues pruned to eliminate duplicates Z: 60 75.054 2.468 1.003 0.698 0.949 0.661 CB 1.738 59 residues pruned to eliminate duplicates Z: 24 54.650 2.446 1.114 0.906 0.957 0.826 CB 1.638 24 residues pruned to eliminate duplicates Z: 49 58.554 2.374 0.960 0.656 0.938 0.750 CB 1.677 49 residues pruned to eliminate duplicates Z: 63 63.666 2.431 0.875 0.672 0.887 0.742 CB 1.707 63 residues pruned to eliminate duplicates Z: 61 75.313 2.445 1.024 0.703 0.950 0.717 CB 1.720 61 residues pruned to eliminate duplicates Z: 60 73.841 2.470 0.896 0.700 0.983 0.627 CB 1.740 60 residues pruned to eliminate duplicates Z: 60 74.367 2.486 0.907 0.731 0.932 0.729 CB 1.780 60 residues pruned to eliminate duplicates Z: 35 57.195 2.477 0.959 0.751 0.971 0.824 CB 1.665 35 residues pruned to eliminate duplicates Z: 83 78.266 2.403 1.016 0.623 0.939 0.744 CB 1.693 95 residues pruned to eliminate duplicates Z: 25 53.043 2.372 1.098 0.892 0.958 0.833 CB 1.632 25 residues pruned to eliminate duplicates Z: 24 60.583 2.454 1.214 0.916 1.000 0.783 CB 1.642 25 residues pruned to eliminate duplicates Z: 26 51.307 2.507 1.049 0.852 0.920 0.720 CB 1.606 26 residues pruned to eliminate duplicates Z: 25 56.619 2.461 1.086 0.872 1.000 0.917 CB 1.641 25 residues pruned to eliminate duplicates Z: 74 72.766 2.442 0.950 0.628 0.904 0.753 CB 1.754 74 residues pruned to eliminate duplicates Z: 61 78.415 2.482 1.039 0.707 0.950 0.717 CB 1.745 61 residues pruned to eliminate duplicates Z: 39 47.024 2.409 0.853 0.585 0.868 0.684 CB 1.814 39 residues pruned to eliminate duplicates Z: 60 80.552 2.477 0.989 0.724 0.983 0.661 CB 1.769 59 residues pruned to eliminate duplicates Z: 6 6.918 2.250 0.373 0.308 0.800 0.400 CB 1.551 6 residues pruned to eliminate duplicates Z: 37 56.437 2.504 0.934 0.610 0.917 0.611 CB 1.909 37 residues pruned to eliminate duplicates Z: 42 43.315 2.370 0.867 0.534 0.829 0.659 CB 1.783 42 residues pruned to eliminate duplicates Z: 62 74.430 2.427 0.967 0.709 0.967 0.705 CB 1.708 62 residues pruned to eliminate duplicates Z: 40 51.780 2.444 0.880 0.567 0.923 0.590 CB 1.832 40 residues pruned to eliminate duplicates Z: 37 53.807 2.468 0.895 0.617 0.944 0.694 CB 1.817 37 residues pruned to eliminate duplicates Z: 74 77.765 2.453 0.939 0.647 0.959 0.671 CB 1.741 74 residues pruned to eliminate duplicates Z: 61 74.077 2.468 0.957 0.693 0.950 0.767 CB 1.747 61 residues pruned to eliminate duplicates Z: 74 71.981 2.452 0.838 0.629 0.959 0.740 CB 1.727 74 residues pruned to eliminate duplicates Z: 60 80.977 2.460 1.060 0.706 0.983 0.729 CB 1.754 60 residues pruned to eliminate duplicates Z: 7 17.420 2.156 0.521 0.798 1.000 0.833 CA 1.671 7 residues pruned to eliminate duplicates Z: 73 56.911 2.301 0.902 0.578 0.889 0.611 CB 1.600 73 residues pruned to eliminate duplicates Z: 38 53.339 2.423 0.953 0.602 0.946 0.595 CB 1.777 38 residues pruned to eliminate duplicates Z: 38 51.106 2.442 0.919 0.588 0.892 0.730 CB 1.849 38 residues pruned to eliminate duplicates Z: 24 44.482 2.372 1.134 0.653 0.913 0.696 CB 1.740 24 residues pruned to eliminate duplicates Z: 75 78.514 2.442 0.992 0.650 0.959 0.703 CB 1.701 75 residues pruned to eliminate duplicates Z: 60 74.220 2.454 1.073 0.709 0.932 0.678 CB 1.685 60 residues pruned to eliminate duplicates Z: 25 41.552 2.392 1.058 0.606 0.875 0.625 CB 1.781 25 residues pruned to eliminate duplicates Z: 49 59.894 2.451 0.998 0.559 0.938 0.625 CB 1.777 49 residues pruned to eliminate duplicates Z: 36 48.808 2.381 1.066 0.506 0.943 0.600 CB 1.769 36 residues pruned to eliminate duplicates Z: 60 80.834 2.466 1.088 0.723 0.966 0.763 CB 1.730 60 residues pruned to eliminate duplicates Z: 38 43.360 2.285 0.957 0.558 0.919 0.568 CB 1.640 38 residues pruned to eliminate duplicates Z: 24 47.322 2.378 1.198 0.616 0.957 0.565 CB 1.769 24 residues pruned to eliminate duplicates Z: 20 49.564 2.447 1.106 0.706 1.000 0.632 CB 1.829 20 residues pruned to eliminate duplicates Z: 27 40.334 2.345 1.018 0.549 0.885 0.577 CB 1.802 27 residues pruned to eliminate duplicates Z: 52 54.064 2.391 0.893 0.525 0.941 0.608 CB 1.734 52 residues pruned to eliminate duplicates Z: 25 43.356 2.367 1.038 0.603 0.917 0.625 CB 1.814 25 residues pruned to eliminate duplicates Z: 68 70.176 2.442 0.960 0.657 0.925 0.761 CB 1.673 68 residues pruned to eliminate duplicates Z: 36 41.627 2.319 1.038 0.496 0.886 0.657 CB 1.687 36 residues pruned to eliminate duplicates Z: 33 52.150 2.461 1.099 0.524 0.969 0.656 CB 1.799 33 residues pruned to eliminate duplicates Z: 38 51.493 2.455 0.873 0.603 0.892 0.730 CB 1.872 38 residues pruned to eliminate duplicates Z: 51 57.047 2.432 0.935 0.533 0.940 0.640 CB 1.766 51 residues pruned to eliminate duplicates Z: 16 20.622 2.322 0.911 0.293 0.933 0.533 CB 1.620 16 residues pruned to eliminate duplicates Z: 18 19.205 2.222 0.922 0.314 0.824 0.647 CB 1.626 18 residues pruned to eliminate duplicates Z: 16 20.214 2.368 0.987 0.291 0.933 0.533 CB 1.502 16 residues pruned to eliminate duplicates Z: 17 17.026 2.312 0.744 0.321 0.812 0.562 CB 1.582 17 residues pruned to eliminate duplicates Z: 17 19.461 2.308 0.874 0.293 0.875 0.625 CB 1.621 17 residues pruned to eliminate duplicates Z: 34 50.051 2.445 1.182 0.508 0.939 0.727 CB 1.724 34 residues pruned to eliminate duplicates Z: 18 16.478 2.169 0.753 0.362 0.824 0.529 CB 1.481 18 residues pruned to eliminate duplicates Z: 16 14.484 2.212 0.802 0.314 0.800 0.467 CB 1.440 16 residues pruned to eliminate duplicates Z: 37 43.721 2.428 0.891 0.488 0.889 0.639 CB 1.807 37 residues pruned to eliminate duplicates Z: 20 17.493 2.042 0.680 0.338 0.895 0.526 CB 1.560 20 residues pruned to eliminate duplicates Z: 74 74.314 2.419 0.950 0.622 0.945 0.644 CB 1.739 74 residues pruned to eliminate duplicates Z: 17 21.726 2.248 0.887 0.391 0.875 0.688 CB 1.643 17 residues pruned to eliminate duplicates Z: 17 19.295 2.307 0.777 0.313 0.875 0.688 CB 1.653 17 residues pruned to eliminate duplicates Z: 6 5.683 1.548 0.769 0.751 1.000 1.000 CB 0.742 5 residues pruned to eliminate duplicates Z: 6 4.089 1.502 0.389 0.370 1.000 0.800 CA 1.007 Z: 6 4.930 1.370 0.616 0.489 1.000 1.000 CB 1.007 5 residues pruned to eliminate duplicates Z: 6 4.893 1.688 0.622 0.239 1.000 0.400 CA 1.082 5 residues pruned to eliminate duplicates Z: 6 5.953 1.818 0.662 0.333 1.000 0.400 CA 1.058 6 residues pruned to eliminate duplicates Z: 16 24.130 2.232 0.813 0.566 0.867 0.600 CA 1.666 24 residues pruned to eliminate duplicates Z: 15 24.104 2.296 0.722 0.547 0.929 0.643 CB 1.677 15 residues pruned to eliminate duplicates Z: 11 15.985 2.142 0.762 0.481 0.900 0.700 CB 1.517 11 residues pruned to eliminate duplicates 115 residues left after pruning, divided into chains as follows: A: 19 B: 11 C: 85 CC for partial structure against native data = 40.19 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 2 used as input for final density modification = 0.300, Contrast = 0.493, Connect. = 0.733 for dens.mod. cycle 1 = 0.300, Contrast = 0.571, Connect. = 0.765 for dens.mod. cycle 2 = 0.300, Contrast = 0.673, Connect. = 0.795 for dens.mod. cycle 3 = 0.300, Contrast = 0.685, Connect. = 0.799 for dens.mod. cycle 4 = 0.300, Contrast = 0.698, Connect. = 0.802 for dens.mod. cycle 5 = 0.300, Contrast = 0.704, Connect. = 0.805 for dens.mod. cycle 6 = 0.300, Contrast = 0.709, Connect. = 0.807 for dens.mod. cycle 7 = 0.300, Contrast = 0.713, Connect. = 0.808 for dens.mod. cycle 8 = 0.300, Contrast = 0.716, Connect. = 0.809 for dens.mod. cycle 9 = 0.300, Contrast = 0.717, Connect. = 0.810 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 3.53 - 2.78 - 2.42 - 2.19 - 2.03 - 1.91 - 1.81 - 1.73 - 1.66 - 1.61 0.732 0.756 0.766 0.804 0.779 0.772 0.774 0.764 0.742 0.723 0.905 0.924 0.916 0.942 0.924 0.913 0.911 0.903 0.881 0.859 N 1985 2002 1975 2042 1992 1951 2071 2000 2091 1714 Estimated mean FOM = 0.762 Pseudo-free CC = 77.89 % Best trace (cycle 2 with CC 44.07%) was saved as ./2inb-1.6-parrot-hancs/2inb-1.6-parrot-hancs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.2 - Setup, data input and phasing 1.7 - FFTs and peak-searches 5.6 - Sphere of influence 0.2 - Rest of density modification 0.0 - Alpha-helix search 445.5 - Tripeptide search 2448.6 - Chain tracing 0.0 - NCS analysis 4.9 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 17:09:59 Total time: 2906.79 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 48.66 Used memory is bytes: 13503696