++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 16:26:50 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: ./2osd-2.3-parrot-hancs/2osd-2.3-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./2osd-2.3-parrot-hancs/2osd-2.3-parrot-hancs.ins Phases from ./2osd-2.3-parrot-hancs/2osd-2.3-parrot-hancs.phi Native data from ./2osd-2.3-parrot-hancs/2osd-2.3-parrot-hancs.hkl Listing output to ./2osd-2.3-parrot-hancs/2osd-2.3-parrot-hancs.lst Phases output to ./2osd-2.3-parrot-hancs/2osd-2.3-parrot-hancs.phs Poly-Ala trace output to ./2osd-2.3-parrot-hancs/2osd-2.3-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 43 21 2 Allowed origin shift code: 9 8896 Reflections read from file ./2osd-2.3-parrot-hancs/2osd-2.3-parrot-hancs.phi 8896 Reflections read from file ./2osd-2.3-parrot-hancs/2osd-2.3-parrot-hancs.hkl 8896 Unique data, highest resolution = 2.300 Angstroms Anisotropic scaling: intensities multiplied by 0.000629h^2 +0.000629k^2 -0.000197l^2 +0.000000kl +0.000000hl +0.000000hk 6 Reflections with d > 2.500 and 0 in range 2.500 > d > 2.300 added Density sharpening factor set to 0.30 Fourier grid = 128 x 128 x 20 0.000 <= z <= 0.125 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.685 = 0.300, Contrast = 0.463, Connect. = 0.758 for dens.mod. cycle 1 = 0.300, Contrast = 0.529, Connect. = 0.763 for dens.mod. cycle 2 = 0.300, Contrast = 0.638, Connect. = 0.785 for dens.mod. cycle 3 = 0.300, Contrast = 0.668, Connect. = 0.791 for dens.mod. cycle 4 = 0.300, Contrast = 0.685, Connect. = 0.795 for dens.mod. cycle 5 = 0.300, Contrast = 0.699, Connect. = 0.797 for dens.mod. cycle 6 = 0.300, Contrast = 0.707, Connect. = 0.799 for dens.mod. cycle 7 = 0.300, Contrast = 0.716, Connect. = 0.800 for dens.mod. cycle 8 = 0.300, Contrast = 0.720, Connect. = 0.801 for dens.mod. cycle 9 = 0.300, Contrast = 0.724, Connect. = 0.803 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 475 peaks > 0.5 sigma used to seed fragment search Space for about 203 unique residues taking solvent into account 140 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 30 30.763 1.989 0.693 0.767 0.966 0.793 CB 1.386 B: 33 35.207 1.930 0.964 0.756 0.969 0.688 CB 1.350 28 residues pruned to eliminate duplicates C: 8 17.265 2.008 0.850 0.846 0.857 0.714 CB 1.522 8 residues pruned to eliminate duplicates D: 10 17.411 1.852 0.818 0.873 0.889 0.778 CB 1.412 10 residues pruned to eliminate duplicates E: 35 30.879 1.908 0.821 0.772 0.941 0.765 CB 1.274 35 residues pruned to eliminate duplicates F: 36 30.984 1.887 0.668 0.776 1.000 0.829 CB 1.303 36 residues pruned to eliminate duplicates G: 9 19.791 2.060 0.695 0.850 0.875 0.875 CA 1.697 9 residues pruned to eliminate duplicates H: 22 25.527 1.929 0.730 0.731 0.952 0.857 CB 1.424 22 residues pruned to eliminate duplicates I: 8 10.086 1.864 0.803 0.681 0.714 0.714 CB 1.345 J: 21 28.296 2.003 0.651 0.769 1.000 0.900 CB 1.508 21 residues pruned to eliminate duplicates K: 9 24.407 2.026 0.959 0.858 1.000 0.750 CB 1.601 9 residues pruned to eliminate duplicates L: 16 11.913 1.555 0.515 0.821 0.867 0.600 CB 1.141 16 residues pruned to eliminate duplicates M: 13 16.434 1.911 0.554 0.941 1.000 1.000 CB 1.109 N: 13 19.029 1.876 0.990 0.929 1.000 0.833 CB 1.030 13 residues pruned to eliminate duplicates O: 6 11.183 1.817 0.625 0.867 1.000 1.000 CB 1.239 6 residues pruned to eliminate duplicates P: 19 16.698 1.685 0.944 0.807 0.944 0.667 CB 0.974 13 residues pruned to eliminate duplicates Q: 14 18.316 1.726 0.988 0.932 1.000 0.769 CB 1.034 R: 34 29.802 1.931 0.727 0.771 0.939 0.879 CB 1.303 34 residues pruned to eliminate duplicates S: 10 7.514 1.765 0.680 0.454 0.667 0.556 N 1.328 T: 10 18.862 1.801 1.121 0.837 0.778 0.556 N 1.583 10 residues pruned to eliminate duplicates U: 13 14.974 1.675 0.517 0.874 0.917 0.833 CB 1.350 V: 10 16.247 1.834 0.674 0.779 0.889 0.667 CB 1.552 10 residues pruned to eliminate duplicates W: 15 18.548 1.724 1.165 0.913 1.000 0.571 CB 0.941 15 residues pruned to eliminate duplicates X: 29 11.900 1.743 0.555 0.331 0.786 0.393 CB 1.271 8 residues pruned to eliminate duplicates Y: 14 6.270 1.726 0.142 0.343 0.846 0.462 CB 1.237 14 residues pruned to eliminate duplicates Z: 11 10.541 1.753 0.731 0.402 0.900 0.500 CA 1.353 17 residues pruned to eliminate duplicates Z: 6 2.294 1.411 0.940 0.430 0.600 0.400 CB 0.672 Z: 16 17.211 1.680 0.788 0.849 0.933 0.733 CB 1.175 16 residues pruned to eliminate duplicates Z: 10 21.129 1.831 1.059 0.846 0.889 0.667 N 1.562 10 residues pruned to eliminate duplicates Z: 9 8.744 1.780 0.370 0.873 1.000 1.000 CB 0.923 9 residues pruned to eliminate duplicates Z: 26 14.067 1.814 0.429 0.352 0.920 0.480 CB 1.385 20 residues pruned to eliminate duplicates Z: 15 11.631 1.705 0.688 0.801 0.857 0.571 CB 0.968 15 residues pruned to eliminate duplicates Z: 15 13.163 1.678 0.699 0.842 0.929 0.786 CB 0.990 15 residues pruned to eliminate duplicates Z: 16 16.867 1.622 0.702 0.904 0.933 0.800 O 1.204 16 residues pruned to eliminate duplicates Z: 15 13.702 1.642 0.787 0.881 0.929 0.857 CB 0.973 14 residues pruned to eliminate duplicates Z: 14 17.385 1.731 0.972 0.908 1.000 0.846 CB 1.004 14 residues pruned to eliminate duplicates Z: 16 11.702 1.720 0.619 0.383 0.867 0.600 O 1.417 Z: 31 10.164 1.700 0.370 0.264 0.800 0.467 CB 1.304 31 residues pruned to eliminate duplicates Z: 13 5.723 1.627 0.627 0.410 0.583 0.417 N 1.176 Z: 16 16.001 1.617 0.819 0.845 0.867 0.600 CB 1.205 16 residues pruned to eliminate duplicates Z: 6 9.349 1.862 0.963 0.461 0.800 0.800 CB 1.487 19 residues pruned to eliminate duplicates Z: 13 14.255 1.856 0.482 0.911 1.000 0.917 CB 1.059 13 residues pruned to eliminate duplicates Z: 13 18.551 1.905 0.924 0.910 1.000 0.917 CB 1.036 13 residues pruned to eliminate duplicates Z: 10 6.170 1.625 0.687 0.393 0.667 0.667 N 1.259 Z: 17 14.447 1.609 0.803 0.779 0.875 0.562 CB 1.113 17 residues pruned to eliminate duplicates Z: 15 11.600 1.679 0.517 0.408 0.929 0.500 CB 1.445 16 residues pruned to eliminate duplicates Z: 14 18.115 1.727 0.830 0.930 1.000 0.923 CB 1.111 14 residues pruned to eliminate duplicates Z: 17 17.192 1.647 0.681 0.826 0.938 0.625 CB 1.249 17 residues pruned to eliminate duplicates Z: 23 12.570 1.843 0.490 0.347 0.864 0.455 CB 1.334 23 residues pruned to eliminate duplicates Z: 8 3.453 1.789 0.490 0.322 0.571 0.429 CB 1.043 Z: 13 13.093 1.713 0.269 0.855 1.000 0.833 CB 1.283 13 residues pruned to eliminate duplicates Z: 9 15.683 1.997 0.832 0.808 0.875 0.500 CB 1.323 9 residues pruned to eliminate duplicates Z: 9 5.952 1.844 0.450 0.524 0.625 0.500 CB 1.229 Z: 15 15.545 1.621 0.461 0.857 1.000 0.786 CB 1.293 14 residues pruned to eliminate duplicates Z: 7 3.664 1.402 0.870 0.387 0.667 0.333 N 0.965 Z: 11 4.812 1.552 0.060 0.471 0.800 0.600 O 1.191 11 residues pruned to eliminate duplicates Z: 21 8.315 1.521 0.432 0.280 0.800 0.550 CB 1.367 21 residues pruned to eliminate duplicates Z: 19 18.347 1.878 0.629 0.485 0.944 0.611 CB 1.520 25 residues pruned to eliminate duplicates Z: 13 13.098 1.767 0.690 0.532 0.833 0.833 CB 1.473 13 residues pruned to eliminate duplicates Z: 14 18.412 1.754 0.890 0.906 0.923 0.692 CB 1.187 15 residues pruned to eliminate duplicates Z: 15 5.911 1.630 0.383 0.335 0.714 0.357 CB 1.176 15 residues pruned to eliminate duplicates Z: 7 5.845 1.836 0.134 0.877 0.833 0.833 CB 0.999 7 residues pruned to eliminate duplicates Z: 13 16.366 1.745 0.585 0.894 0.917 0.750 CB 1.336 13 residues pruned to eliminate duplicates Z: 6 2.723 1.601 0.173 0.518 0.800 0.600 CB 0.797 Z: 8 3.893 1.654 0.391 0.459 0.714 0.571 CB 0.933 6 residues pruned to eliminate duplicates Z: 16 14.745 1.675 0.686 0.858 1.000 0.800 CB 0.993 16 residues pruned to eliminate duplicates Z: 7 3.120 1.588 0.513 0.319 0.667 0.333 CB 0.971 7 residues pruned to eliminate duplicates Z: 14 17.665 1.735 0.635 0.900 1.000 0.846 CB 1.233 14 residues pruned to eliminate duplicates Z: 9 9.838 1.624 0.717 0.681 0.875 0.750 CB 1.207 10 residues pruned to eliminate duplicates Z: 7 10.024 1.661 0.822 0.572 1.000 0.667 CB 1.261 8 residues pruned to eliminate duplicates Z: 14 20.462 1.751 0.819 0.926 1.000 0.769 CB 1.249 14 residues pruned to eliminate duplicates Z: 15 15.490 1.674 0.846 0.841 0.929 0.786 CB 1.076 15 residues pruned to eliminate duplicates Z: 8 5.333 1.593 0.100 0.618 0.857 0.857 CB 1.200 6 residues pruned to eliminate duplicates Z: 12 11.415 1.724 0.463 0.523 0.909 0.636 CA 1.467 12 residues pruned to eliminate duplicates Z: 14 15.220 1.678 0.834 0.867 0.923 0.769 CB 1.087 14 residues pruned to eliminate duplicates Z: 24 14.761 1.751 0.543 0.453 0.913 0.652 CB 1.309 26 residues pruned to eliminate duplicates Z: 11 7.495 1.676 0.232 0.756 1.000 0.800 CB 0.914 10 residues pruned to eliminate duplicates Z: 15 14.463 1.890 0.426 0.437 1.000 0.500 CB 1.531 15 residues pruned to eliminate duplicates Z: 6 2.030 1.263 0.237 0.514 0.800 0.400 CB 0.717 Z: 19 17.557 1.716 0.948 0.756 0.889 0.611 CB 1.109 14 residues pruned to eliminate duplicates Z: 27 20.724 1.758 0.691 0.713 0.923 0.615 CB 1.221 27 residues pruned to eliminate duplicates Z: 15 16.618 1.692 0.958 0.879 0.929 0.571 CB 1.047 19 residues pruned to eliminate duplicates Z: 10 6.673 1.789 0.105 0.396 0.889 0.778 CB 1.413 10 residues pruned to eliminate duplicates Z: 17 16.695 1.712 0.946 0.863 0.938 0.812 CB 0.980 17 residues pruned to eliminate duplicates Z: 14 7.725 1.695 0.276 0.488 0.769 0.615 CB 1.303 21 residues pruned to eliminate duplicates Z: 18 11.113 1.661 0.880 0.579 0.765 0.588 CB 1.047 11 residues pruned to eliminate duplicates Z: 8 6.927 1.528 0.868 0.617 0.714 0.714 O 1.149 Z: 18 18.846 1.905 0.819 0.585 0.882 0.647 CB 1.377 18 residues pruned to eliminate duplicates 131 residues left after pruning, divided into chains as follows: A: 19 B: 36 C: 19 D: 37 E: 20 CC for partial structure against native data = 38.13 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.481, Connect. = 0.755 for dens.mod. cycle 1 = 0.300, Contrast = 0.566, Connect. = 0.782 for dens.mod. cycle 2 = 0.300, Contrast = 0.671, Connect. = 0.801 for dens.mod. cycle 3 = 0.300, Contrast = 0.686, Connect. = 0.801 for dens.mod. cycle 4 = 0.300, Contrast = 0.699, Connect. = 0.802 for dens.mod. cycle 5 = 0.300, Contrast = 0.705, Connect. = 0.803 for dens.mod. cycle 6 = 0.300, Contrast = 0.711, Connect. = 0.804 for dens.mod. cycle 7 = 0.300, Contrast = 0.714, Connect. = 0.804 for dens.mod. cycle 8 = 0.300, Contrast = 0.718, Connect. = 0.805 for dens.mod. cycle 9 = 0.300, Contrast = 0.719, Connect. = 0.805 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 477 peaks > 0.5 sigma used to seed fragment search Space for about 203 unique residues taking solvent into account 144 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 37 32.138 1.995 0.615 0.722 0.972 0.750 CB 1.399 B: 10 19.428 2.049 0.504 0.886 1.000 0.778 CB 1.516 10 residues pruned to eliminate duplicates C: 26 29.933 2.082 0.564 0.709 1.000 0.720 CB 1.520 26 residues pruned to eliminate duplicates D: 33 33.087 2.048 0.709 0.774 0.938 0.812 CB 1.400 33 residues pruned to eliminate duplicates E: 35 30.361 1.992 0.588 0.730 0.941 0.676 CB 1.421 35 residues pruned to eliminate duplicates F: 13 24.139 2.051 0.875 0.932 1.000 1.000 CB 1.266 G: 9 15.610 1.997 0.452 0.898 1.000 1.000 CB 1.362 9 residues pruned to eliminate duplicates H: 34 34.111 1.936 0.794 0.725 0.939 0.727 CB 1.486 37 residues pruned to eliminate duplicates I: 13 26.175 2.018 0.971 0.915 1.000 0.750 CB 1.343 13 residues pruned to eliminate duplicates J: 8 11.586 1.768 0.636 0.747 0.857 0.714 N 1.417 K: 10 19.565 1.993 0.563 0.873 1.000 0.889 CB 1.525 10 residues pruned to eliminate duplicates L: 16 22.284 1.927 1.056 0.844 1.000 0.733 CB 1.081 M: 16 24.747 1.886 1.123 0.868 1.000 0.733 CB 1.166 16 residues pruned to eliminate duplicates N: 14 17.323 1.870 0.557 0.903 0.923 0.769 CB 1.274 O: 10 9.086 1.854 0.686 0.651 0.889 0.444 CB 0.947 P: 10 16.232 1.963 0.470 0.842 0.889 0.889 CB 1.571 10 residues pruned to eliminate duplicates Q: 17 16.844 1.814 0.259 0.810 0.938 0.750 CB 1.501 13 residues pruned to eliminate duplicates R: 14 16.568 1.827 0.459 0.807 0.923 0.846 CB 1.429 14 residues pruned to eliminate duplicates S: 25 11.842 1.807 0.401 0.388 0.792 0.583 CB 1.357 9 residues pruned to eliminate duplicates T: 15 15.190 1.752 0.182 0.917 1.000 0.929 CB 1.383 15 residues pruned to eliminate duplicates U: 21 15.065 1.816 0.542 0.446 0.850 0.650 CB 1.496 25 residues pruned to eliminate duplicates V: 13 22.054 1.912 0.782 0.922 1.000 0.750 CB 1.314 18 residues pruned to eliminate duplicates W: 15 29.003 1.941 1.100 0.925 1.000 0.786 CB 1.334 16 residues pruned to eliminate duplicates X: 15 20.299 1.794 0.786 0.920 0.929 0.929 CB 1.284 15 residues pruned to eliminate duplicates Y: 14 15.931 1.871 0.250 0.815 1.000 0.846 CB 1.436 14 residues pruned to eliminate duplicates Z: 15 16.798 1.834 0.306 0.885 0.929 0.857 CB 1.458 15 residues pruned to eliminate duplicates Z: 16 17.222 1.754 0.772 0.875 0.933 0.733 CB 1.115 17 residues pruned to eliminate duplicates Z: 19 17.149 1.668 0.878 0.870 0.944 0.556 CB 0.997 19 residues pruned to eliminate duplicates Z: 19 19.125 1.652 0.794 0.859 0.944 0.722 CB 1.185 18 residues pruned to eliminate duplicates Z: 16 19.052 1.728 0.817 0.872 0.933 0.600 CB 1.224 16 residues pruned to eliminate duplicates Z: 22 13.772 1.832 0.389 0.455 0.857 0.619 CB 1.443 21 residues pruned to eliminate duplicates Z: 21 29.044 2.130 0.628 0.705 0.950 0.750 CB 1.636 21 residues pruned to eliminate duplicates Z: 15 20.512 1.851 0.580 0.866 1.000 0.929 CB 1.372 15 residues pruned to eliminate duplicates Z: 15 24.449 1.946 1.097 0.917 1.000 0.571 CB 1.131 15 residues pruned to eliminate duplicates Z: 24 15.566 1.852 0.535 0.368 0.870 0.609 CB 1.513 21 residues pruned to eliminate duplicates Z: 13 25.963 2.044 0.903 0.927 1.000 0.583 CB 1.350 13 residues pruned to eliminate duplicates Z: 16 23.829 1.891 0.887 0.854 1.000 0.800 CB 1.274 14 residues pruned to eliminate duplicates Z: 10 20.931 2.022 0.688 0.889 1.000 0.889 CB 1.472 10 residues pruned to eliminate duplicates Z: 13 10.234 1.858 0.285 0.360 1.000 0.583 CB 1.438 17 residues pruned to eliminate duplicates Z: 7 6.535 1.795 0.804 0.525 0.667 0.500 CB 1.205 Z: 15 14.789 1.817 0.778 0.807 0.929 0.714 CB 1.008 15 residues pruned to eliminate duplicates Z: 10 17.370 2.004 0.755 0.895 0.889 0.556 CB 1.327 10 residues pruned to eliminate duplicates Z: 15 19.188 1.745 0.899 0.896 0.929 0.714 CB 1.194 15 residues pruned to eliminate duplicates Z: 20 16.187 1.626 0.436 0.876 1.000 0.737 CB 1.156 20 residues pruned to eliminate duplicates Z: 10 17.849 2.018 0.510 0.907 1.000 0.778 CB 1.387 10 residues pruned to eliminate duplicates Z: 12 17.834 1.937 0.365 0.909 1.000 0.909 CB 1.443 12 residues pruned to eliminate duplicates Z: 10 11.854 1.817 0.721 0.824 0.778 0.667 CB 1.227 10 residues pruned to eliminate duplicates Z: 18 19.304 1.841 0.590 0.830 0.941 0.706 CB 1.278 18 residues pruned to eliminate duplicates Z: 9 19.037 2.155 0.614 0.899 0.875 0.750 CB 1.580 9 residues pruned to eliminate duplicates Z: 9 10.719 1.923 0.334 0.902 1.000 1.000 CB 1.054 7 residues pruned to eliminate duplicates Z: 12 8.834 1.764 0.987 0.464 0.727 0.364 CB 1.085 10 residues pruned to eliminate duplicates Z: 17 10.841 1.635 0.498 0.470 0.875 0.688 CB 1.304 Z: 22 15.216 1.869 0.475 0.468 0.810 0.714 CB 1.537 22 residues pruned to eliminate duplicates Z: 37 22.977 1.892 0.457 0.601 0.861 0.750 CB 1.465 38 residues pruned to eliminate duplicates Z: 14 19.302 1.958 0.563 0.894 0.923 0.923 CB 1.359 13 residues pruned to eliminate duplicates Z: 12 18.272 1.922 0.291 0.913 1.000 0.909 CB 1.572 12 residues pruned to eliminate duplicates Z: 13 17.470 1.787 0.669 0.840 0.917 0.667 CB 1.377 13 residues pruned to eliminate duplicates Z: 13 23.737 2.036 0.798 0.929 1.000 0.833 CB 1.310 13 residues pruned to eliminate duplicates Z: 16 14.199 1.687 0.533 0.846 0.933 0.800 CB 1.128 16 residues pruned to eliminate duplicates Z: 16 19.732 1.758 0.797 0.914 0.933 0.733 CB 1.222 16 residues pruned to eliminate duplicates Z: 10 8.078 1.715 0.189 0.583 0.889 0.667 CB 1.373 11 residues pruned to eliminate duplicates Z: 13 14.453 1.954 0.244 0.881 1.000 0.917 CB 1.242 13 residues pruned to eliminate duplicates Z: 7 4.635 1.761 0.730 0.408 0.500 0.500 O 1.368 14 residues pruned to eliminate duplicates Z: 13 23.371 2.013 0.849 0.921 1.000 0.833 CB 1.275 13 residues pruned to eliminate duplicates Z: 13 8.262 1.719 0.588 0.552 0.750 0.500 CB 1.108 13 residues pruned to eliminate duplicates Z: 17 20.121 1.675 0.897 0.870 0.938 0.688 CB 1.232 15 residues pruned to eliminate duplicates Z: 8 4.653 1.669 0.061 0.324 1.000 0.571 CB 1.205 Z: 14 20.456 1.944 0.564 0.932 1.000 0.923 CB 1.304 14 residues pruned to eliminate duplicates Z: 12 5.681 1.603 0.459 0.290 0.909 0.727 CB 1.020 8 residues pruned to eliminate duplicates Z: 8 4.042 1.512 0.665 0.346 0.714 0.714 O 1.005 8 residues pruned to eliminate duplicates Z: 16 17.390 1.713 0.798 0.932 0.867 0.733 CB 1.175 16 residues pruned to eliminate duplicates Z: 9 5.589 1.615 0.458 0.314 1.000 0.625 N 1.032 Z: 11 5.791 1.642 0.136 0.458 0.900 0.500 CB 1.140 11 residues pruned to eliminate duplicates Z: 11 8.229 1.723 0.186 0.499 0.900 0.700 CB 1.417 Z: 9 13.739 1.937 0.517 0.849 1.000 0.625 CB 1.226 10 residues pruned to eliminate duplicates Z: 6 3.506 1.622 0.641 0.382 0.600 0.600 CB 1.114 Z: 6 2.456 1.397 0.334 0.401 0.600 0.400 CB 1.090 Z: 8 4.087 1.577 0.069 0.331 0.857 0.571 N 1.286 8 residues pruned to eliminate duplicates Z: 6 2.625 1.457 0.335 0.712 0.600 0.600 CB 0.830 6 residues pruned to eliminate duplicates Z: 13 21.233 1.896 0.653 0.875 1.000 0.750 CB 1.422 13 residues pruned to eliminate duplicates Z: 7 11.542 1.674 1.243 0.591 0.833 0.833 CB 1.380 19 residues pruned to eliminate duplicates Z: 7 6.105 1.782 0.085 0.670 0.833 0.667 CB 1.321 7 residues pruned to eliminate duplicates Z: 10 10.204 1.919 0.291 0.842 1.000 0.778 CB 1.023 9 residues pruned to eliminate duplicates Z: 9 6.900 1.775 0.088 0.465 1.000 0.625 CB 1.309 9 residues pruned to eliminate duplicates Z: 6 4.715 1.498 0.435 0.413 1.000 0.600 CB 1.075 Z: 15 26.542 1.829 1.224 0.908 1.000 0.571 CB 1.238 15 residues pruned to eliminate duplicates Z: 6 4.102 1.584 0.486 0.583 0.600 0.600 CB 1.199 Z: 20 16.468 1.826 0.816 0.620 0.842 0.579 CB 1.208 20 residues pruned to eliminate duplicates Z: 22 26.813 2.069 0.611 0.668 0.952 0.762 CB 1.578 22 residues pruned to eliminate duplicates Z: 12 5.076 1.608 0.406 0.361 0.727 0.545 O 1.081 11 residues pruned to eliminate duplicates Z: 10 14.693 1.832 0.889 0.827 0.889 0.667 CB 1.200 10 residues pruned to eliminate duplicates Z: 37 26.490 1.886 0.568 0.641 0.917 0.750 CB 1.427 36 residues pruned to eliminate duplicates Z: 17 15.460 1.868 0.526 0.521 0.875 0.625 CB 1.518 17 residues pruned to eliminate duplicates Z: 6 3.977 1.289 0.654 0.586 1.000 0.600 O 0.769 Z: 24 13.183 1.747 0.550 0.435 0.783 0.652 CB 1.387 24 residues pruned to eliminate duplicates Z: 17 14.291 1.858 0.535 0.566 0.875 0.438 CB 1.343 17 residues pruned to eliminate duplicates Z: 25 16.610 1.822 0.564 0.533 0.917 0.542 CB 1.257 31 residues pruned to eliminate duplicates Z: 6 4.029 1.735 0.091 0.266 1.000 0.400 CB 1.243 6 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 15 19.896 1.905 0.729 0.933 1.000 0.929 CB 1.126 15 residues pruned to eliminate duplicates Z: 16 17.861 1.915 0.578 0.792 1.000 0.800 CB 1.181 16 residues pruned to eliminate duplicates Z: 18 15.710 1.795 0.865 0.673 0.882 0.529 CB 1.100 18 residues pruned to eliminate duplicates Z: 16 18.737 1.929 0.722 0.790 0.933 0.800 CB 1.210 16 residues pruned to eliminate duplicates Z: 15 18.469 2.011 0.708 0.784 0.929 0.643 CB 1.205 15 residues pruned to eliminate duplicates Z: 14 22.428 2.044 0.764 0.853 1.000 0.846 CB 1.275 14 residues pruned to eliminate duplicates Z: 17 17.404 1.830 0.884 0.725 0.938 0.562 CB 1.099 17 residues pruned to eliminate duplicates Z: 20 14.943 1.818 0.663 0.625 0.895 0.579 CB 1.126 20 residues pruned to eliminate duplicates Z: 14 21.174 2.042 0.802 0.860 1.000 0.769 CB 1.173 14 residues pruned to eliminate duplicates Z: 17 17.843 1.910 0.738 0.741 0.938 0.625 CB 1.156 17 residues pruned to eliminate duplicates Z: 16 17.755 1.979 0.662 0.796 0.933 0.600 CB 1.152 16 residues pruned to eliminate duplicates Z: 14 23.203 2.045 0.932 0.853 1.000 0.846 CB 1.203 14 residues pruned to eliminate duplicates Z: 50 33.287 1.945 0.668 0.690 0.939 0.653 CB 1.312 49 residues pruned to eliminate duplicates Z: 10 9.122 1.756 0.249 0.918 0.889 0.889 CB 1.100 10 residues pruned to eliminate duplicates Z: 38 28.604 1.942 0.531 0.701 1.000 0.784 CB 1.317 38 residues pruned to eliminate duplicates Z: 29 26.507 1.978 0.575 0.672 0.964 0.750 CB 1.423 26 residues pruned to eliminate duplicates Z: 9 12.527 1.940 0.425 0.852 1.000 0.750 CB 1.184 9 residues pruned to eliminate duplicates Z: 34 34.982 2.039 0.721 0.761 0.970 0.727 CB 1.419 34 residues pruned to eliminate duplicates Z: 24 29.482 2.129 0.736 0.696 0.957 0.783 CB 1.454 24 residues pruned to eliminate duplicates Z: 35 33.418 2.003 0.732 0.776 0.941 0.706 CB 1.376 35 residues pruned to eliminate duplicates Z: 27 30.911 2.143 0.717 0.688 0.923 0.808 CB 1.502 27 residues pruned to eliminate duplicates Z: 32 31.639 2.101 0.523 0.737 0.968 0.806 CB 1.483 32 residues pruned to eliminate duplicates Z: 50 32.885 1.969 0.536 0.709 0.959 0.816 CB 1.339 49 residues pruned to eliminate duplicates Z: 9 18.095 2.060 0.515 0.878 1.000 0.875 CB 1.488 9 residues pruned to eliminate duplicates Z: 32 31.502 2.068 0.560 0.756 0.968 0.839 CB 1.443 32 residues pruned to eliminate duplicates Z: 33 26.472 1.937 0.601 0.627 0.969 0.719 CB 1.382 33 residues pruned to eliminate duplicates Z: 37 31.109 1.974 0.665 0.714 0.972 0.778 CB 1.336 37 residues pruned to eliminate duplicates Z: 34 34.100 2.059 0.770 0.769 0.909 0.758 CB 1.411 34 residues pruned to eliminate duplicates Z: 33 30.761 1.997 0.749 0.738 0.938 0.750 CB 1.341 33 residues pruned to eliminate duplicates Z: 29 28.076 2.048 0.662 0.637 0.893 0.714 CB 1.535 29 residues pruned to eliminate duplicates Z: 32 27.381 1.999 0.554 0.656 0.968 0.774 CB 1.415 32 residues pruned to eliminate duplicates Z: 34 34.198 2.063 0.692 0.765 0.939 0.788 CB 1.434 38 residues pruned to eliminate duplicates Z: 17 14.417 1.745 0.555 0.804 0.875 0.750 CB 1.164 17 residues pruned to eliminate duplicates Z: 42 22.371 1.793 0.572 0.548 0.854 0.634 CB 1.385 42 residues pruned to eliminate duplicates Z: 24 29.113 2.126 0.595 0.705 0.957 0.826 CB 1.553 24 residues pruned to eliminate duplicates Z: 31 25.268 1.948 0.591 0.621 0.867 0.700 CB 1.533 31 residues pruned to eliminate duplicates Z: 39 31.419 1.946 0.636 0.705 0.974 0.737 CB 1.364 39 residues pruned to eliminate duplicates Z: 19 15.986 1.712 0.853 0.822 0.889 0.667 CB 1.011 19 residues pruned to eliminate duplicates Z: 32 35.102 2.110 0.612 0.769 1.000 0.871 CB 1.461 32 residues pruned to eliminate duplicates Z: 33 33.685 2.050 0.683 0.768 0.969 0.844 CB 1.405 33 residues pruned to eliminate duplicates Z: 34 34.223 2.066 0.610 0.788 0.970 0.788 CB 1.435 34 residues pruned to eliminate duplicates Z: 49 29.345 1.915 0.616 0.639 0.896 0.562 CB 1.341 49 residues pruned to eliminate duplicates Z: 31 33.935 2.095 0.621 0.776 1.000 0.967 CB 1.429 31 residues pruned to eliminate duplicates Z: 31 33.402 2.070 0.717 0.777 0.933 0.833 CB 1.440 31 residues pruned to eliminate duplicates Z: 41 30.666 1.922 0.645 0.656 0.975 0.775 CB 1.361 41 residues pruned to eliminate duplicates Z: 34 36.808 2.051 0.707 0.771 1.000 0.727 CB 1.439 34 residues pruned to eliminate duplicates Z: 17 20.914 1.713 0.786 0.865 1.000 0.625 CB 1.252 17 residues pruned to eliminate duplicates Z: 24 16.689 1.874 0.478 0.588 0.870 0.609 CB 1.329 24 residues pruned to eliminate duplicates Z: 22 20.085 1.844 0.729 0.672 0.905 0.619 CB 1.296 22 residues pruned to eliminate duplicates Z: 16 25.645 1.972 0.905 0.880 0.933 0.867 CB 1.369 16 residues pruned to eliminate duplicates Z: 17 22.516 1.914 0.881 0.845 0.938 0.875 CB 1.239 17 residues pruned to eliminate duplicates Z: 25 16.701 1.836 0.695 0.633 0.833 0.625 CB 1.160 25 residues pruned to eliminate duplicates Z: 38 26.727 1.857 0.674 0.616 0.946 0.676 CB 1.338 38 residues pruned to eliminate duplicates Z: 20 21.230 1.949 0.758 0.728 0.895 0.632 CB 1.294 20 residues pruned to eliminate duplicates Z: 37 33.021 1.921 0.853 0.666 0.944 0.722 CB 1.404 37 residues pruned to eliminate duplicates Z: 15 23.339 1.923 0.993 0.912 0.929 0.857 CB 1.242 15 residues pruned to eliminate duplicates Z: 37 29.204 1.920 0.728 0.641 0.917 0.667 CB 1.403 37 residues pruned to eliminate duplicates Z: 15 27.302 1.924 1.063 0.834 1.000 0.786 CB 1.379 15 residues pruned to eliminate duplicates Z: 17 20.421 1.877 0.982 0.805 0.938 0.750 CB 1.122 17 residues pruned to eliminate duplicates Z: 37 27.037 1.893 0.720 0.630 0.889 0.611 CB 1.379 37 residues pruned to eliminate duplicates Z: 36 21.739 1.878 0.548 0.566 0.914 0.657 CB 1.296 36 residues pruned to eliminate duplicates Z: 19 21.867 1.854 1.022 0.754 0.889 0.667 CB 1.233 19 residues pruned to eliminate duplicates Z: 26 22.167 1.858 0.765 0.699 0.920 0.640 CB 1.226 26 residues pruned to eliminate duplicates Z: 32 14.325 1.791 0.536 0.453 0.839 0.613 CB 1.170 32 residues pruned to eliminate duplicates Z: 53 26.854 1.872 0.642 0.553 0.885 0.712 CB 1.302 53 residues pruned to eliminate duplicates Z: 13 7.827 1.729 0.319 0.421 0.917 0.750 CB 1.173 13 residues pruned to eliminate duplicates Z: 6 8.218 1.801 1.011 0.405 0.800 0.200 N 1.401 Z: 6 3.375 1.814 0.176 0.579 0.600 0.200 CB 1.092 6 residues pruned to eliminate duplicates 6 1.921 1.844 0.672 0.349 0.400 0.200 CB 0.820 ? Z: 9 3.640 1.791 0.541 0.332 0.750 0.500 CB 0.747 5 residues pruned to eliminate duplicates Z: 6 3.571 1.592 0.307 0.396 0.600 0.400 O 1.427 6 residues pruned to eliminate duplicates Z: 15 9.657 1.668 0.553 0.528 0.786 0.500 CB 1.234 15 residues pruned to eliminate duplicates Z: 45 22.047 1.855 0.542 0.532 0.818 0.568 CB 1.376 45 residues pruned to eliminate duplicates Z: 19 15.387 1.964 0.465 0.451 0.889 0.667 CB 1.492 19 residues pruned to eliminate duplicates Z: 37 25.747 1.922 0.603 0.601 0.889 0.667 CB 1.423 37 residues pruned to eliminate duplicates Z: 40 22.219 1.853 0.522 0.525 0.923 0.615 CB 1.334 40 residues pruned to eliminate duplicates Z: 24 11.967 1.841 0.366 0.369 0.783 0.435 CB 1.458 24 residues pruned to eliminate duplicates Z: 58 25.177 1.840 0.540 0.546 0.895 0.632 CB 1.258 68 residues pruned to eliminate duplicates Z: 21 15.354 1.863 0.443 0.450 0.900 0.650 CB 1.494 21 residues pruned to eliminate duplicates Z: 20 16.554 1.950 0.466 0.426 0.947 0.632 CB 1.514 20 residues pruned to eliminate duplicates Z: 21 21.091 1.888 0.624 0.516 1.000 0.750 CB 1.514 21 residues pruned to eliminate duplicates Z: 6 7.069 1.753 0.475 0.547 0.800 0.600 CA 1.459 6 residues pruned to eliminate duplicates Z: 35 29.269 1.963 0.645 0.649 0.912 0.735 CB 1.484 35 residues pruned to eliminate duplicates Z: 29 23.421 1.913 0.582 0.610 0.929 0.714 CB 1.419 29 residues pruned to eliminate duplicates Z: 22 15.169 1.872 0.444 0.472 0.905 0.619 CB 1.392 22 residues pruned to eliminate duplicates Z: 20 15.315 1.871 0.408 0.452 0.947 0.526 CB 1.480 20 residues pruned to eliminate duplicates Z: 16 18.975 1.902 0.329 0.772 1.000 0.667 CB 1.525 16 residues pruned to eliminate duplicates Z: 34 26.529 1.911 0.715 0.665 0.939 0.576 CB 1.288 32 residues pruned to eliminate duplicates Z: 17 22.265 1.893 0.554 0.843 0.938 0.750 CB 1.502 16 residues pruned to eliminate duplicates Z: 15 18.299 1.835 0.597 0.855 0.929 0.786 CB 1.326 15 residues pruned to eliminate duplicates Z: 34 25.427 1.869 0.793 0.641 0.970 0.545 CB 1.193 34 residues pruned to eliminate duplicates Z: 67 41.049 1.957 0.700 0.665 0.985 0.591 CB 1.324 67 residues pruned to eliminate duplicates Z: 35 24.575 1.881 0.731 0.624 0.941 0.618 CB 1.223 35 residues pruned to eliminate duplicates Z: 33 24.712 1.924 0.804 0.666 0.938 0.438 CB 1.151 33 residues pruned to eliminate duplicates Z: 33 27.383 1.928 0.790 0.669 0.969 0.656 CB 1.238 33 residues pruned to eliminate duplicates Z: 34 25.905 1.874 0.847 0.632 0.939 0.455 CB 1.225 34 residues pruned to eliminate duplicates Z: 35 25.892 1.887 0.843 0.619 0.912 0.441 CB 1.252 35 residues pruned to eliminate duplicates Z: 18 20.268 1.910 0.718 0.632 0.941 0.647 CB 1.406 18 residues pruned to eliminate duplicates Z: 34 26.785 1.897 0.815 0.668 0.939 0.545 CB 1.233 34 residues pruned to eliminate duplicates Z: 38 22.399 1.865 0.676 0.594 0.892 0.541 CB 1.208 38 residues pruned to eliminate duplicates Z: 35 22.692 1.910 0.847 0.627 0.882 0.559 CB 1.110 35 residues pruned to eliminate duplicates Z: 36 20.163 1.816 0.828 0.614 0.857 0.514 CB 1.075 36 residues pruned to eliminate duplicates Z: 39 23.812 1.842 0.770 0.634 0.895 0.684 CB 1.168 39 residues pruned to eliminate duplicates Z: 6 3.699 1.464 0.566 0.507 0.800 0.600 CB 0.895 124 residues left after pruning, divided into chains as follows: A: 53 B: 66 C: 5 CC for partial structure against native data = 36.73 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.483, Connect. = 0.754 for dens.mod. cycle 1 = 0.300, Contrast = 0.565, Connect. = 0.777 for dens.mod. cycle 2 = 0.300, Contrast = 0.667, Connect. = 0.800 for dens.mod. cycle 3 = 0.300, Contrast = 0.679, Connect. = 0.801 for dens.mod. cycle 4 = 0.300, Contrast = 0.689, Connect. = 0.803 for dens.mod. cycle 5 = 0.300, Contrast = 0.695, Connect. = 0.804 for dens.mod. cycle 6 = 0.300, Contrast = 0.698, Connect. = 0.805 for dens.mod. cycle 7 = 0.300, Contrast = 0.701, Connect. = 0.805 for dens.mod. cycle 8 = 0.300, Contrast = 0.703, Connect. = 0.806 for dens.mod. cycle 9 = 0.300, Contrast = 0.703, Connect. = 0.807 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 474 peaks > 0.5 sigma used to seed fragment search Space for about 203 unique residues taking solvent into account 138 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 34 28.741 2.003 0.631 0.680 0.909 0.758 CB 1.428 B: 10 19.222 2.028 0.536 0.878 1.000 0.889 CB 1.493 10 residues pruned to eliminate duplicates C: 32 28.944 2.041 0.550 0.761 0.935 0.839 CB 1.392 32 residues pruned to eliminate duplicates D: 31 26.172 2.007 0.586 0.621 0.900 0.667 CB 1.488 31 residues pruned to eliminate duplicates E: 10 17.281 1.966 0.412 0.789 1.000 0.667 CB 1.610 10 residues pruned to eliminate duplicates F: 11 14.177 1.793 0.361 0.850 1.000 0.700 CB 1.361 11 residues pruned to eliminate duplicates G: 33 29.690 2.057 0.509 0.734 0.938 0.844 CB 1.461 34 residues pruned to eliminate duplicates H: 14 18.128 1.919 0.951 0.896 1.000 0.615 CB 0.962 I: 13 12.657 1.803 0.558 0.785 0.917 0.667 CB 1.104 J: 16 19.058 1.741 0.817 0.927 0.933 0.733 CB 1.168 16 residues pruned to eliminate duplicates K: 17 14.551 1.656 0.432 0.872 0.938 0.625 CB 1.192 16 residues pruned to eliminate duplicates L: 8 13.293 1.783 0.626 0.757 0.857 0.857 CB 1.609 M: 14 22.669 1.959 1.053 0.927 1.000 0.692 CB 1.095 14 residues pruned to eliminate duplicates N: 13 18.030 1.925 0.330 0.910 1.000 0.750 CB 1.442 O: 10 14.374 1.976 0.376 0.896 1.000 0.667 CB 1.262 10 residues pruned to eliminate duplicates P: 14 19.957 1.907 0.564 0.925 1.000 0.923 CB 1.302 9 residues pruned to eliminate duplicates Q: 16 18.595 1.734 0.596 0.911 0.933 0.667 CB 1.317 13 residues pruned to eliminate duplicates R: 18 16.678 1.707 0.748 0.857 0.882 0.529 CB 1.132 18 residues pruned to eliminate duplicates S: 18 19.884 1.838 0.843 0.800 0.882 0.647 CB 1.241 18 residues pruned to eliminate duplicates T: 7 8.817 1.682 0.824 0.575 0.833 0.500 O 1.309 7 residues pruned to eliminate duplicates U: 12 18.952 2.086 0.992 0.917 0.909 0.818 CB 1.067 13 residues pruned to eliminate duplicates V: 15 16.135 1.842 0.710 0.929 0.929 0.857 CB 1.032 15 residues pruned to eliminate duplicates W: 15 15.312 1.819 0.219 0.826 0.929 0.786 CB 1.499 15 residues pruned to eliminate duplicates X: 12 11.636 1.882 0.327 0.840 0.727 0.636 CB 1.442 12 residues pruned to eliminate duplicates Y: 6 12.597 2.000 0.865 0.710 0.800 0.600 O 1.561 Z: 21 27.779 2.124 0.395 0.767 1.000 0.950 CB 1.656 21 residues pruned to eliminate duplicates Z: 17 16.475 1.684 0.721 0.863 0.938 0.812 CB 1.112 17 residues pruned to eliminate duplicates Z: 18 15.903 1.728 0.499 0.720 0.882 0.647 CB 1.383 18 residues pruned to eliminate duplicates Z: 13 17.601 1.913 0.396 0.912 0.917 0.917 CB 1.469 13 residues pruned to eliminate duplicates Z: 11 7.382 1.677 0.157 0.758 0.800 0.800 CB 1.196 11 residues pruned to eliminate duplicates Z: 37 23.991 1.868 0.594 0.592 0.889 0.667 CB 1.383 28 residues pruned to eliminate duplicates Z: 16 17.934 1.752 0.650 0.922 0.933 0.867 CB 1.207 16 residues pruned to eliminate duplicates Z: 16 19.295 1.846 0.400 0.903 1.000 0.800 CB 1.374 14 residues pruned to eliminate duplicates Z: 16 16.359 1.861 0.256 0.849 0.933 0.867 CB 1.435 16 residues pruned to eliminate duplicates Z: 12 15.772 1.948 1.120 0.909 0.909 0.727 CB 0.899 12 residues pruned to eliminate duplicates Z: 17 9.717 1.722 0.450 0.327 0.875 0.562 N 1.345 Z: 20 29.861 2.125 0.592 0.752 1.000 0.947 CB 1.617 20 residues pruned to eliminate duplicates Z: 10 21.619 1.911 0.915 0.895 1.000 0.556 CB 1.412 10 residues pruned to eliminate duplicates Z: 13 22.650 2.019 0.938 0.930 1.000 0.750 CB 1.169 13 residues pruned to eliminate duplicates Z: 18 17.055 1.678 0.677 0.882 0.941 0.706 CB 1.130 17 residues pruned to eliminate duplicates Z: 6 2.885 1.612 0.282 0.300 0.800 0.800 CB 0.976 Z: 16 10.083 1.764 0.711 0.593 0.867 0.667 CB 0.911 Z: 7 2.764 1.607 0.429 0.356 0.667 0.500 O 0.862 7 residues pruned to eliminate duplicates Z: 12 14.032 1.847 0.679 0.633 0.909 0.636 CB 1.325 12 residues pruned to eliminate duplicates Z: 26 11.888 1.760 0.412 0.312 0.840 0.520 CB 1.403 25 residues pruned to eliminate duplicates Z: 22 15.944 1.764 0.870 0.620 0.905 0.333 CB 1.041 19 residues pruned to eliminate duplicates Z: 15 16.171 1.813 0.275 0.880 1.000 0.929 CB 1.354 16 residues pruned to eliminate duplicates Z: 10 15.459 1.827 0.570 0.619 1.000 0.667 O 1.606 10 residues pruned to eliminate duplicates Z: 9 16.254 1.930 0.601 0.575 1.000 0.625 O 1.730 9 residues pruned to eliminate duplicates Z: 6 5.639 1.822 0.164 0.626 1.000 0.800 CB 1.056 6 residues pruned to eliminate duplicates Z: 17 14.705 1.658 0.360 0.934 1.000 0.875 CB 1.137 17 residues pruned to eliminate duplicates Z: 21 14.831 1.882 0.467 0.465 0.800 0.650 CB 1.555 21 residues pruned to eliminate duplicates Z: 26 15.153 1.786 0.678 0.516 0.920 0.400 CB 1.081 26 residues pruned to eliminate duplicates Z: 10 2.628 1.480 0.410 0.204 0.556 0.444 N 1.074 Z: 7 7.441 1.930 0.379 0.839 1.000 0.667 CB 0.852 7 residues pruned to eliminate duplicates Z: 15 20.586 1.918 0.516 0.852 0.929 0.643 CB 1.508 14 residues pruned to eliminate duplicates Z: 14 13.745 1.907 0.472 0.914 1.000 0.923 CB 0.961 14 residues pruned to eliminate duplicates Z: 17 14.560 1.675 0.469 0.929 0.938 0.750 CB 1.105 17 residues pruned to eliminate duplicates Z: 10 9.822 1.823 0.302 0.478 1.000 0.889 N 1.411 10 residues pruned to eliminate duplicates Z: 7 8.330 1.745 1.000 0.507 0.667 0.500 O 1.451 Z: 15 9.008 1.816 0.197 0.415 0.857 0.643 N 1.412 15 residues pruned to eliminate duplicates Z: 13 9.082 1.807 0.347 0.356 0.917 0.667 CB 1.372 13 residues pruned to eliminate duplicates Z: 11 6.467 1.640 0.171 0.458 0.800 0.400 O 1.390 11 residues pruned to eliminate duplicates Z: 9 7.565 1.771 0.215 0.807 1.000 1.000 CB 0.951 9 residues pruned to eliminate duplicates Z: 9 19.815 2.173 0.399 0.889 1.000 0.875 CB 1.658 9 residues pruned to eliminate duplicates Z: 6 2.552 1.598 -0.077 0.528 0.800 0.600 CB 0.941 6 0.590 1.221 0.582 0.294 0.600 0.600 CB 0.286 ? Z: 13 18.696 1.943 0.601 0.827 1.000 0.667 CB 1.307 13 residues pruned to eliminate duplicates Z: 15 15.867 1.857 0.592 0.866 0.929 0.786 CB 1.132 15 residues pruned to eliminate duplicates Z: 14 15.883 1.943 0.532 0.928 1.000 0.846 CB 1.036 14 residues pruned to eliminate duplicates Z: 6 7.908 1.552 0.517 0.803 1.000 1.000 CA 1.154 5 residues pruned to eliminate duplicates Z: 14 18.530 1.942 0.709 0.889 1.000 0.923 CB 1.114 14 residues pruned to eliminate duplicates Z: 10 8.096 1.879 0.179 0.464 0.889 0.778 N 1.422 10 residues pruned to eliminate duplicates Z: 9 5.064 1.336 0.672 0.397 0.750 0.250 O 1.192 Z: 22 20.510 1.894 0.779 0.593 0.905 0.714 CB 1.343 22 residues pruned to eliminate duplicates Z: 12 4.210 1.512 0.266 0.398 0.818 0.364 CB 0.902 Z: 14 17.229 1.841 0.361 0.895 1.000 0.769 CB 1.367 14 residues pruned to eliminate duplicates Z: 7 3.432 1.327 0.427 0.379 0.833 0.500 C 1.011 Z: 8 6.601 1.621 0.395 0.637 0.857 0.714 O 1.133 Z: 10 11.172 1.701 0.880 0.859 1.000 0.778 CB 0.857 10 residues pruned to eliminate duplicates Z: 6 4.373 1.398 0.999 0.617 0.800 0.400 N 0.783 Z: 32 20.913 1.841 0.700 0.638 0.903 0.677 CB 1.168 33 residues pruned to eliminate duplicates Z: 8 2.784 1.591 0.476 0.234 0.714 0.143 CB 0.856 Z: 7 9.016 1.718 0.555 0.654 1.000 1.000 CB 1.194 Z: 7 5.400 2.037 0.178 0.486 0.667 0.667 CB 1.397 7 residues pruned to eliminate duplicates Z: 14 6.981 1.741 0.337 0.344 0.923 0.769 CB 1.067 14 residues pruned to eliminate duplicates Z: 9 5.342 1.699 0.493 0.545 0.875 0.750 CB 0.815 9 residues pruned to eliminate duplicates Z: 17 17.214 1.711 0.646 0.918 0.938 0.688 CB 1.150 17 residues pruned to eliminate duplicates Z: 12 9.855 1.669 0.500 0.505 1.000 0.545 CB 1.181 8 residues pruned to eliminate duplicates Z: 18 22.076 1.821 1.027 0.801 0.941 0.529 CB 1.184 18 residues pruned to eliminate duplicates Z: 6 3.550 1.443 0.820 0.574 0.800 0.600 N 0.703 7 1.900 1.382 0.434 0.246 0.500 0.333 C 1.049 ? Z: 7 3.195 1.351 0.322 0.594 0.833 0.333 CB 0.801 Z: 30 17.707 1.764 0.573 0.488 0.897 0.690 CB 1.338 30 residues pruned to eliminate duplicates Z: 8 5.633 1.612 0.140 0.534 0.857 0.571 O 1.307 8 residues pruned to eliminate duplicates Z: 9 8.282 1.665 0.364 0.500 0.875 0.875 CB 1.474 9 residues pruned to eliminate duplicates Z: 8 19.184 2.152 0.629 0.888 1.000 0.429 CB 1.490 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 22 15.099 1.828 0.508 0.470 0.857 0.476 CB 1.437 22 residues pruned to eliminate duplicates Z: 9 12.527 1.847 0.668 0.651 0.750 0.750 CB 1.666 9 residues pruned to eliminate duplicates Z: 23 15.900 1.820 0.463 0.416 0.909 0.636 CB 1.529 23 residues pruned to eliminate duplicates Z: 10 12.577 1.818 0.696 0.627 0.778 0.667 CB 1.552 10 residues pruned to eliminate duplicates 6 1.498 1.303 0.247 0.450 0.600 0.400 CB 0.724 ? Z: 7 5.905 1.652 0.453 0.434 0.833 0.667 O 1.290 7 residues pruned to eliminate duplicates Z: 30 20.749 1.910 0.518 0.495 0.897 0.621 CB 1.490 30 residues pruned to eliminate duplicates Z: 37 29.129 1.902 0.578 0.622 0.972 0.639 CB 1.484 38 residues pruned to eliminate duplicates Z: 6 5.812 1.682 0.287 0.581 0.800 0.600 CB 1.389 6 residues pruned to eliminate duplicates Z: 16 8.179 1.715 0.434 0.224 0.867 0.667 CB 1.368 16 residues pruned to eliminate duplicates Z: 31 15.152 1.830 0.433 0.461 0.800 0.633 CB 1.372 31 residues pruned to eliminate duplicates Z: 36 21.416 1.888 0.580 0.565 0.829 0.657 CB 1.375 36 residues pruned to eliminate duplicates Z: 19 17.848 1.895 0.513 0.788 0.944 0.833 CB 1.206 19 residues pruned to eliminate duplicates Z: 37 24.539 1.880 0.562 0.618 0.861 0.694 CB 1.446 37 residues pruned to eliminate duplicates Z: 38 26.461 1.879 0.652 0.603 0.892 0.676 CB 1.424 37 residues pruned to eliminate duplicates Z: 17 20.542 1.898 0.666 0.808 0.938 0.875 CB 1.324 17 residues pruned to eliminate duplicates Z: 32 22.235 1.869 0.584 0.505 0.903 0.645 CB 1.486 32 residues pruned to eliminate duplicates Z: 37 24.534 1.879 0.551 0.594 0.917 0.639 CB 1.399 37 residues pruned to eliminate duplicates Z: 37 24.749 1.885 0.615 0.616 0.861 0.639 CB 1.410 37 residues pruned to eliminate duplicates Z: 37 27.243 1.880 0.643 0.617 0.917 0.667 CB 1.436 37 residues pruned to eliminate duplicates Z: 38 23.723 1.881 0.496 0.608 0.865 0.676 CB 1.447 38 residues pruned to eliminate duplicates Z: 16 20.393 1.908 0.774 0.884 0.933 0.800 CB 1.204 18 residues pruned to eliminate duplicates Z: 16 20.908 1.842 0.999 0.883 0.933 0.733 CB 1.136 16 residues pruned to eliminate duplicates Z: 28 21.940 1.904 0.614 0.622 0.926 0.630 CB 1.323 28 residues pruned to eliminate duplicates Z: 26 21.859 1.881 0.660 0.639 0.920 0.640 CB 1.336 26 residues pruned to eliminate duplicates Z: 17 17.537 1.874 0.733 0.770 0.938 0.688 CB 1.134 17 residues pruned to eliminate duplicates Z: 37 26.389 1.871 0.663 0.639 0.917 0.639 CB 1.354 37 residues pruned to eliminate duplicates Z: 37 26.554 1.856 0.696 0.599 0.944 0.583 CB 1.354 37 residues pruned to eliminate duplicates Z: 19 17.961 1.803 0.736 0.746 0.833 0.500 CB 1.302 19 residues pruned to eliminate duplicates Z: 47 24.686 1.862 0.536 0.537 0.891 0.565 CB 1.378 47 residues pruned to eliminate duplicates Z: 46 26.756 1.881 0.630 0.562 0.889 0.667 CB 1.378 53 residues pruned to eliminate duplicates Z: 6 4.317 1.640 0.445 0.411 0.800 0.400 CB 1.118 6 residues pruned to eliminate duplicates Z: 12 6.391 1.728 0.253 0.374 0.818 0.364 CB 1.244 12 residues pruned to eliminate duplicates Z: 12 8.590 1.814 0.316 0.434 0.909 0.727 N 1.277 11 residues pruned to eliminate duplicates Z: 9 7.642 1.891 0.262 0.722 0.875 0.625 CB 1.059 9 residues pruned to eliminate duplicates Z: 30 32.968 2.076 0.720 0.737 0.966 0.828 CB 1.436 33 residues pruned to eliminate duplicates Z: 8 6.125 1.946 0.066 0.892 1.000 0.714 CB 0.802 8 residues pruned to eliminate duplicates Z: 24 29.171 2.135 0.728 0.645 0.913 0.696 CB 1.577 24 residues pruned to eliminate duplicates Z: 28 25.482 2.088 0.560 0.692 0.889 0.704 CB 1.422 28 residues pruned to eliminate duplicates Z: 30 23.957 2.025 0.486 0.633 0.897 0.690 CB 1.456 30 residues pruned to eliminate duplicates Z: 15 17.947 2.040 0.430 0.749 1.000 0.929 CB 1.316 15 residues pruned to eliminate duplicates Z: 32 31.442 2.060 0.491 0.755 1.000 0.806 CB 1.465 32 residues pruned to eliminate duplicates Z: 9 18.160 2.054 0.451 0.893 1.000 1.000 CB 1.547 9 residues pruned to eliminate duplicates Z: 25 26.545 2.096 0.611 0.705 0.958 0.833 CB 1.390 25 residues pruned to eliminate duplicates Z: 33 32.271 2.072 0.642 0.744 0.938 0.844 CB 1.438 32 residues pruned to eliminate duplicates Z: 9 27.251 2.236 0.682 0.881 1.000 0.875 CB 1.854 9 residues pruned to eliminate duplicates Z: 26 25.128 2.095 0.551 0.696 0.880 0.760 CB 1.470 26 residues pruned to eliminate duplicates Z: 25 28.952 2.109 0.666 0.672 0.958 0.708 CB 1.498 25 residues pruned to eliminate duplicates Z: 29 24.390 2.064 0.490 0.661 0.857 0.714 CB 1.507 29 residues pruned to eliminate duplicates Z: 31 31.648 2.093 0.597 0.765 0.967 0.833 CB 1.413 31 residues pruned to eliminate duplicates Z: 33 32.699 2.046 0.754 0.780 0.906 0.750 CB 1.388 33 residues pruned to eliminate duplicates Z: 16 16.797 1.858 0.631 0.770 0.933 0.733 CB 1.208 16 residues pruned to eliminate duplicates Z: 33 30.386 2.024 0.591 0.719 0.938 0.781 CB 1.459 33 residues pruned to eliminate duplicates Z: 33 33.705 2.051 0.579 0.745 1.000 0.750 CB 1.477 33 residues pruned to eliminate duplicates Z: 25 28.219 2.083 0.540 0.715 1.000 0.750 CB 1.478 25 residues pruned to eliminate duplicates Z: 32 31.085 2.081 0.513 0.768 0.968 0.774 CB 1.445 32 residues pruned to eliminate duplicates Z: 32 31.459 2.085 0.520 0.764 0.968 0.839 CB 1.457 32 residues pruned to eliminate duplicates Z: 18 19.164 1.738 0.692 0.913 0.941 0.765 CB 1.189 17 residues pruned to eliminate duplicates Z: 11 13.215 1.817 0.738 0.902 1.000 0.900 CB 0.944 11 residues pruned to eliminate duplicates Z: 32 29.861 2.076 0.468 0.775 0.968 0.903 CB 1.427 32 residues pruned to eliminate duplicates Z: 33 29.936 2.058 0.459 0.747 0.969 0.844 CB 1.458 33 residues pruned to eliminate duplicates Z: 42 24.520 1.887 0.478 0.634 0.927 0.659 CB 1.306 42 residues pruned to eliminate duplicates Z: 32 30.712 2.066 0.515 0.745 0.968 0.839 CB 1.463 32 residues pruned to eliminate duplicates Z: 30 33.716 2.111 0.559 0.797 1.000 0.828 CB 1.467 30 residues pruned to eliminate duplicates Z: 34 28.819 1.980 0.523 0.700 1.000 0.818 CB 1.387 34 residues pruned to eliminate duplicates Z: 39 30.318 1.930 0.604 0.680 0.947 0.763 CB 1.421 39 residues pruned to eliminate duplicates Z: 38 28.417 1.947 0.471 0.682 0.946 0.784 CB 1.459 38 residues pruned to eliminate duplicates Z: 43 25.841 1.871 0.500 0.613 0.952 0.762 CB 1.340 43 residues pruned to eliminate duplicates Z: 11 4.131 1.386 0.445 0.293 0.700 0.400 CB 1.175 7 residues pruned to eliminate duplicates Z: 13 11.996 1.750 0.288 0.736 1.000 0.833 CB 1.243 13 residues pruned to eliminate duplicates Z: 7 2.985 1.530 0.284 0.208 0.667 0.333 O 1.313 7 residues pruned to eliminate duplicates Z: 49 33.053 1.977 0.508 0.707 0.979 0.771 CB 1.354 54 residues pruned to eliminate duplicates Z: 13 17.268 2.010 0.419 0.918 1.000 0.833 CB 1.233 13 residues pruned to eliminate duplicates Z: 52 30.414 1.947 0.594 0.661 0.902 0.725 CB 1.310 52 residues pruned to eliminate duplicates Z: 34 21.458 1.913 0.424 0.640 0.939 0.606 CB 1.281 34 residues pruned to eliminate duplicates Z: 42 21.368 1.859 0.548 0.557 0.854 0.659 CB 1.285 42 residues pruned to eliminate duplicates Z: 37 22.026 1.851 0.628 0.599 0.944 0.528 CB 1.174 37 residues pruned to eliminate duplicates Z: 24 17.884 1.857 0.784 0.524 0.913 0.522 CB 1.204 24 residues pruned to eliminate duplicates Z: 28 15.438 1.789 0.833 0.455 0.889 0.481 CB 1.067 28 residues pruned to eliminate duplicates Z: 62 39.541 1.995 0.656 0.659 0.951 0.689 CB 1.390 62 residues pruned to eliminate duplicates Z: 11 15.413 1.938 1.174 0.920 1.000 0.400 CB 0.815 11 residues pruned to eliminate duplicates Z: 27 20.939 1.931 0.810 0.618 0.846 0.423 CB 1.241 27 residues pruned to eliminate duplicates Z: 35 26.577 1.916 0.791 0.619 0.971 0.529 CB 1.223 35 residues pruned to eliminate duplicates Z: 33 23.302 1.888 0.649 0.655 0.938 0.688 CB 1.222 33 residues pruned to eliminate duplicates Z: 36 27.451 1.871 0.734 0.633 0.971 0.543 CB 1.299 36 residues pruned to eliminate duplicates Z: 15 19.220 1.934 0.517 0.702 1.000 0.643 CB 1.457 15 residues pruned to eliminate duplicates Z: 23 24.893 2.003 0.837 0.638 0.955 0.409 CB 1.328 23 residues pruned to eliminate duplicates Z: 18 18.050 1.899 0.544 0.593 0.882 0.647 CB 1.548 19 residues pruned to eliminate duplicates Z: 14 13.724 1.703 0.461 0.805 0.846 0.692 CB 1.385 14 residues pruned to eliminate duplicates Z: 44 20.531 1.778 0.697 0.546 0.860 0.419 CB 1.153 44 residues pruned to eliminate duplicates Z: 31 26.960 1.969 0.764 0.716 0.900 0.533 CB 1.295 31 residues pruned to eliminate duplicates Z: 32 26.875 1.939 0.873 0.683 0.935 0.548 CB 1.202 32 residues pruned to eliminate duplicates Z: 35 22.274 1.929 0.748 0.641 0.912 0.382 CB 1.089 35 residues pruned to eliminate duplicates Z: 36 23.283 1.808 0.682 0.566 0.886 0.571 CB 1.371 36 residues pruned to eliminate duplicates Z: 67 36.636 1.936 0.648 0.606 0.909 0.591 CB 1.406 67 residues pruned to eliminate duplicates Z: 15 15.545 1.787 0.729 0.808 0.786 0.643 CB 1.308 15 residues pruned to eliminate duplicates Z: 39 22.071 1.870 0.765 0.624 0.921 0.474 CB 1.047 39 residues pruned to eliminate duplicates Z: 34 25.443 1.892 0.699 0.677 0.970 0.515 CB 1.207 34 residues pruned to eliminate duplicates Z: 40 23.623 1.837 0.765 0.595 0.949 0.590 CB 1.123 40 residues pruned to eliminate duplicates Z: 35 21.283 1.811 0.617 0.625 0.941 0.765 CB 1.177 35 residues pruned to eliminate duplicates Z: 8 3.096 1.458 0.477 0.304 0.714 0.429 CB 0.946 119 residues left after pruning, divided into chains as follows: A: 5 B: 47 C: 67 CC for partial structure against native data = 38.68 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.490, Connect. = 0.754 for dens.mod. cycle 1 = 0.300, Contrast = 0.565, Connect. = 0.780 for dens.mod. cycle 2 = 0.300, Contrast = 0.662, Connect. = 0.800 for dens.mod. cycle 3 = 0.300, Contrast = 0.672, Connect. = 0.801 for dens.mod. cycle 4 = 0.300, Contrast = 0.679, Connect. = 0.802 for dens.mod. cycle 5 = 0.300, Contrast = 0.684, Connect. = 0.803 for dens.mod. cycle 6 = 0.300, Contrast = 0.687, Connect. = 0.804 for dens.mod. cycle 7 = 0.300, Contrast = 0.689, Connect. = 0.805 for dens.mod. cycle 8 = 0.300, Contrast = 0.691, Connect. = 0.806 for dens.mod. cycle 9 = 0.300, Contrast = 0.691, Connect. = 0.807 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 486 peaks > 0.5 sigma used to seed fragment search Space for about 203 unique residues taking solvent into account 136 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 18.479 2.002 0.631 0.867 0.889 0.889 CB 1.552 B: 26 24.622 2.009 0.579 0.678 0.960 0.720 CB 1.372 10 residues pruned to eliminate duplicates C: 32 25.729 2.027 0.388 0.746 0.935 0.903 CB 1.410 26 residues pruned to eliminate duplicates D: 31 25.403 2.027 0.470 0.701 0.900 0.767 CB 1.439 31 residues pruned to eliminate duplicates E: 10 21.693 1.931 0.682 0.859 1.000 1.000 N 1.638 10 residues pruned to eliminate duplicates F: 34 28.109 1.988 0.474 0.722 0.970 0.788 CB 1.410 32 residues pruned to eliminate duplicates G: 26 24.287 2.028 0.492 0.657 0.960 0.720 CB 1.446 26 residues pruned to eliminate duplicates H: 9 20.176 2.008 0.745 0.761 1.000 0.500 CA 1.614 9 residues pruned to eliminate duplicates I: 18 20.472 1.851 0.809 0.800 0.882 0.647 CB 1.292 J: 14 18.109 1.995 0.730 0.903 1.000 0.615 CB 1.037 K: 12 23.167 2.105 1.051 0.914 1.000 0.545 CB 1.144 13 residues pruned to eliminate duplicates L: 18 16.839 1.672 0.653 0.843 0.941 0.706 CB 1.169 18 residues pruned to eliminate duplicates M: 14 23.447 1.967 1.193 0.853 0.923 0.538 CB 1.207 14 residues pruned to eliminate duplicates N: 14 14.883 1.825 0.147 0.908 1.000 0.846 CB 1.400 O: 30 19.476 1.929 0.488 0.477 0.897 0.655 CB 1.439 13 residues pruned to eliminate duplicates P: 16 16.077 1.732 0.577 0.917 1.000 0.800 CB 1.073 17 residues pruned to eliminate duplicates Q: 10 14.397 1.967 0.388 0.826 0.889 0.667 CB 1.492 10 residues pruned to eliminate duplicates R: 15 17.022 1.814 0.624 0.869 0.929 0.786 CB 1.214 14 residues pruned to eliminate duplicates S: 15 17.121 1.835 0.265 0.921 1.000 0.929 CB 1.387 15 residues pruned to eliminate duplicates T: 9 24.980 2.123 0.699 0.902 1.000 0.625 CB 1.746 9 residues pruned to eliminate duplicates U: 9 14.079 1.797 0.424 0.738 1.000 0.750 O 1.570 8 residues pruned to eliminate duplicates V: 22 23.574 2.017 0.491 0.716 0.952 0.667 CB 1.477 22 residues pruned to eliminate duplicates W: 10 18.087 1.934 0.565 0.881 1.000 0.778 CB 1.442 10 residues pruned to eliminate duplicates X: 17 15.844 1.681 0.304 0.910 1.000 0.812 CB 1.281 17 residues pruned to eliminate duplicates Y: 16 17.640 1.724 0.483 0.906 1.000 0.733 CB 1.267 16 residues pruned to eliminate duplicates Z: 15 13.657 1.792 0.385 0.896 1.000 0.857 CB 1.054 15 residues pruned to eliminate duplicates Z: 14 16.585 1.792 0.861 0.915 0.846 0.692 CB 1.152 14 residues pruned to eliminate duplicates Z: 15 17.834 1.855 0.278 0.905 1.000 0.857 CB 1.431 14 residues pruned to eliminate duplicates Z: 21 31.048 2.088 0.807 0.759 1.000 0.800 CB 1.462 21 residues pruned to eliminate duplicates Z: 14 14.987 1.804 0.391 0.812 1.000 0.923 CB 1.263 14 residues pruned to eliminate duplicates Z: 12 19.101 1.987 0.538 0.908 0.909 0.818 CB 1.472 12 residues pruned to eliminate duplicates Z: 6 16.911 2.090 0.595 0.863 1.000 0.800 CB 1.665 6 residues pruned to eliminate duplicates Z: 14 20.314 1.907 0.769 0.884 1.000 0.769 CB 1.207 14 residues pruned to eliminate duplicates Z: 13 7.148 1.825 0.286 0.396 0.750 0.417 CB 1.308 Z: 15 7.281 1.787 0.655 0.389 0.714 0.357 CB 1.036 Z: 15 22.743 1.947 0.742 0.924 1.000 0.929 CB 1.258 15 residues pruned to eliminate duplicates Z: 11 8.202 1.889 0.088 0.406 1.000 0.700 CB 1.393 13 residues pruned to eliminate duplicates Z: 13 8.699 1.858 0.123 0.353 1.000 0.667 CB 1.411 13 residues pruned to eliminate duplicates Z: 14 15.552 1.925 0.345 0.896 1.000 0.923 CB 1.193 13 residues pruned to eliminate duplicates Z: 11 9.661 1.760 0.896 0.901 0.900 0.800 CB 0.726 11 residues pruned to eliminate duplicates Z: 17 13.352 1.684 0.279 0.864 0.875 0.750 CB 1.299 17 residues pruned to eliminate duplicates Z: 15 18.701 1.818 0.583 0.895 0.929 0.714 CB 1.341 15 residues pruned to eliminate duplicates Z: 14 16.789 1.848 0.456 0.886 1.000 0.769 CB 1.249 14 residues pruned to eliminate duplicates Z: 6 9.538 1.875 0.045 0.857 1.000 1.000 N 1.604 6 residues pruned to eliminate duplicates Z: 10 15.886 1.953 0.333 0.878 1.000 1.000 CB 1.477 10 residues pruned to eliminate duplicates Z: 17 19.811 1.681 0.738 0.892 0.938 0.750 CB 1.299 16 residues pruned to eliminate duplicates Z: 12 7.531 1.769 0.469 0.450 0.818 0.636 CB 1.124 12 residues pruned to eliminate duplicates Z: 29 20.638 1.861 0.664 0.600 0.857 0.643 CB 1.335 28 residues pruned to eliminate duplicates Z: 13 15.694 2.050 0.307 0.897 1.000 1.000 CB 1.211 13 residues pruned to eliminate duplicates Z: 10 14.046 1.916 0.414 0.873 1.000 0.667 CB 1.258 10 residues pruned to eliminate duplicates Z: 12 14.270 1.771 0.888 0.845 0.818 0.455 CB 1.170 13 residues pruned to eliminate duplicates Z: 12 7.500 1.869 0.074 0.417 0.909 0.545 CB 1.352 12 residues pruned to eliminate duplicates Z: 7 8.075 1.790 -0.073 0.788 1.000 0.667 N 1.543 7 residues pruned to eliminate duplicates Z: 15 16.017 1.705 0.420 0.885 1.000 0.786 CB 1.277 14 residues pruned to eliminate duplicates Z: 13 18.935 2.023 0.470 0.931 1.000 1.000 CB 1.284 13 residues pruned to eliminate duplicates Z: 21 19.933 1.846 0.842 0.617 0.900 0.350 CB 1.304 20 residues pruned to eliminate duplicates Z: 8 2.538 1.417 0.741 0.223 0.571 0.286 N 0.942 Z: 8 6.374 1.855 0.302 0.892 1.000 1.000 CB 0.717 8 residues pruned to eliminate duplicates Z: 14 19.499 1.965 0.842 0.890 1.000 0.692 CB 1.075 14 residues pruned to eliminate duplicates Z: 19 18.015 1.726 0.871 0.784 0.889 0.556 CB 1.152 19 residues pruned to eliminate duplicates Z: 13 12.281 1.793 0.409 0.835 0.917 0.833 CB 1.147 13 residues pruned to eliminate duplicates Z: 13 16.091 1.814 0.674 0.665 0.917 0.667 CB 1.433 10 residues pruned to eliminate duplicates Z: 17 14.600 1.794 0.501 0.455 0.938 0.438 CB 1.515 17 residues pruned to eliminate duplicates Z: 13 10.403 1.818 0.286 0.518 0.917 0.583 CB 1.376 11 residues pruned to eliminate duplicates Z: 13 22.883 1.996 0.727 0.903 1.000 0.750 CB 1.366 13 residues pruned to eliminate duplicates Z: 23 13.420 1.750 0.291 0.448 0.909 0.591 CB 1.469 23 residues pruned to eliminate duplicates Z: 9 4.833 1.359 0.588 0.730 0.750 0.625 CB 0.858 Z: 7 2.402 1.398 0.433 0.266 0.833 0.333 N 0.767 Z: 8 9.226 1.843 0.377 0.635 0.857 0.714 CB 1.412 8 residues pruned to eliminate duplicates 6 1.960 1.210 1.260 0.249 0.600 0.400 CB 0.713 ? Z: 15 14.247 1.804 0.507 0.851 1.000 0.714 CB 1.037 15 residues pruned to eliminate duplicates Z: 9 7.209 1.794 0.387 0.883 0.875 0.750 CB 0.846 9 residues pruned to eliminate duplicates Z: 49 23.601 1.853 0.500 0.554 0.896 0.542 CB 1.297 49 residues pruned to eliminate duplicates Z: 7 8.008 1.517 0.796 0.583 1.000 0.833 CB 1.108 Z: 21 11.439 1.807 0.175 0.438 0.950 0.500 CB 1.351 21 residues pruned to eliminate duplicates Z: 14 14.797 1.945 0.490 0.900 1.000 0.923 CB 1.011 14 residues pruned to eliminate duplicates Z: 6 4.310 1.486 0.318 0.684 0.800 0.400 O 1.039 Z: 25 23.585 1.988 0.474 0.681 0.917 0.625 CB 1.517 25 residues pruned to eliminate duplicates Z: 15 26.668 1.860 1.130 0.924 1.000 0.786 CB 1.263 15 residues pruned to eliminate duplicates Z: 9 3.312 1.641 0.255 0.342 0.750 0.375 CB 0.900 Z: 8 5.933 1.502 0.836 0.548 0.857 0.857 CB 0.905 8 residues pruned to eliminate duplicates 7 1.950 1.769 0.376 0.569 0.833 0.333 CB 0.367 ? Z: 7 11.976 1.678 0.766 0.695 1.000 0.667 CB 1.381 Z: 7 8.005 1.378 0.689 0.769 1.000 0.833 CA 1.106 Z: 39 19.389 1.826 0.686 0.577 0.842 0.579 CB 1.127 39 residues pruned to eliminate duplicates Z: 10 2.923 1.471 -0.118 0.356 0.778 0.333 N 1.128 Z: 32 24.054 1.886 0.900 0.678 0.903 0.419 CB 1.133 32 residues pruned to eliminate duplicates Z: 23 15.205 1.827 0.771 0.575 0.864 0.455 CB 1.079 23 residues pruned to eliminate duplicates Z: 8 4.296 1.737 0.274 0.858 0.857 0.857 CB 0.630 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 3.957 1.346 0.815 0.292 0.800 0.400 CA 1.143 Z: 7 3.022 1.403 0.209 0.392 0.833 0.333 CA 0.978 7 residues pruned to eliminate duplicates Z: 10 13.026 1.823 0.487 0.584 0.889 0.667 CB 1.662 10 residues pruned to eliminate duplicates Z: 36 22.653 1.864 0.547 0.625 0.914 0.714 CB 1.291 36 residues pruned to eliminate duplicates Z: 8 14.672 1.920 0.571 0.592 1.000 0.714 N 1.682 8 residues pruned to eliminate duplicates Z: 20 13.462 1.861 0.338 0.471 0.842 0.632 CB 1.517 20 residues pruned to eliminate duplicates Z: 20 17.203 1.886 0.445 0.470 1.000 0.684 CB 1.493 21 residues pruned to eliminate duplicates Z: 6 6.490 1.853 0.399 0.414 0.800 0.400 CB 1.532 6 residues pruned to eliminate duplicates Z: 23 16.886 1.821 0.420 0.515 0.955 0.591 CB 1.438 22 residues pruned to eliminate duplicates Z: 7 4.421 1.518 0.122 0.465 1.000 0.667 CB 1.099 7 residues pruned to eliminate duplicates Z: 31 21.508 1.861 0.418 0.557 0.967 0.633 CB 1.456 31 residues pruned to eliminate duplicates Z: 23 10.806 1.852 0.207 0.497 0.818 0.591 CB 1.264 23 residues pruned to eliminate duplicates Z: 20 12.407 1.861 0.264 0.558 0.895 0.737 CB 1.279 20 residues pruned to eliminate duplicates Z: 21 12.398 1.870 0.360 0.505 0.950 0.750 CB 1.142 21 residues pruned to eliminate duplicates Z: 28 18.607 1.903 0.431 0.630 0.889 0.741 CB 1.309 28 residues pruned to eliminate duplicates Z: 32 16.900 1.869 0.341 0.494 0.903 0.581 CB 1.349 32 residues pruned to eliminate duplicates Z: 20 12.614 1.850 0.451 0.496 0.947 0.684 CB 1.142 20 residues pruned to eliminate duplicates Z: 32 19.284 1.820 0.560 0.487 0.903 0.548 CB 1.369 31 residues pruned to eliminate duplicates Z: 20 14.341 1.684 0.725 0.753 0.789 0.421 CB 1.145 20 residues pruned to eliminate duplicates Z: 17 11.135 1.747 0.544 0.562 0.875 0.375 CB 1.110 17 residues pruned to eliminate duplicates Z: 32 19.008 1.863 0.363 0.519 0.935 0.613 CB 1.411 32 residues pruned to eliminate duplicates Z: 30 17.153 1.884 0.431 0.549 0.862 0.621 CB 1.306 30 residues pruned to eliminate duplicates Z: 39 22.966 1.841 0.565 0.602 0.868 0.605 CB 1.351 39 residues pruned to eliminate duplicates Z: 38 25.702 1.888 0.571 0.602 0.946 0.730 CB 1.366 38 residues pruned to eliminate duplicates Z: 37 23.157 1.880 0.528 0.612 0.889 0.639 CB 1.360 38 residues pruned to eliminate duplicates Z: 15 23.136 1.953 0.992 0.883 0.929 0.714 CB 1.237 15 residues pruned to eliminate duplicates Z: 37 25.075 1.878 0.663 0.602 0.889 0.639 CB 1.366 37 residues pruned to eliminate duplicates Z: 36 23.274 1.915 0.556 0.616 0.857 0.657 CB 1.380 36 residues pruned to eliminate duplicates Z: 37 23.748 1.880 0.580 0.615 0.917 0.611 CB 1.303 37 residues pruned to eliminate duplicates Z: 26 19.717 1.837 0.805 0.634 0.920 0.680 CB 1.140 26 residues pruned to eliminate duplicates Z: 37 18.352 1.849 0.475 0.504 0.861 0.528 CB 1.298 38 residues pruned to eliminate duplicates Z: 19 21.030 1.835 0.810 0.751 0.944 0.667 CB 1.264 19 residues pruned to eliminate duplicates Z: 51 22.311 1.815 0.438 0.515 0.900 0.620 CB 1.323 51 residues pruned to eliminate duplicates 6 1.818 1.341 0.282 0.250 1.000 0.600 N 0.630 ? Z: 6 4.423 1.597 0.440 0.274 1.000 0.400 CB 1.111 6 residues pruned to eliminate duplicates Z: 16 8.260 1.784 0.218 0.401 0.867 0.600 N 1.257 12 residues pruned to eliminate duplicates Z: 7 4.186 1.888 0.415 0.718 0.833 0.667 CB 0.630 7 residues pruned to eliminate duplicates Z: 33 31.294 2.014 0.604 0.729 0.969 0.781 CB 1.438 33 residues pruned to eliminate duplicates Z: 8 4.973 1.909 0.066 0.835 1.000 0.714 CB 0.692 8 residues pruned to eliminate duplicates Z: 8 5.814 1.763 0.367 0.740 0.857 0.857 CB 0.858 8 residues pruned to eliminate duplicates Z: 32 27.144 2.002 0.494 0.672 0.935 0.677 CB 1.487 32 residues pruned to eliminate duplicates Z: 24 26.882 2.038 0.700 0.652 0.913 0.696 CB 1.538 24 residues pruned to eliminate duplicates Z: 32 30.589 2.027 0.596 0.738 0.968 0.806 CB 1.417 32 residues pruned to eliminate duplicates Z: 24 22.638 2.073 0.449 0.668 0.913 0.696 CB 1.474 24 residues pruned to eliminate duplicates Z: 26 25.364 2.050 0.521 0.663 0.960 0.600 CB 1.457 26 residues pruned to eliminate duplicates Z: 25 24.012 2.057 0.471 0.709 0.958 0.667 CB 1.399 25 residues pruned to eliminate duplicates Z: 10 20.724 2.001 0.469 0.887 1.000 1.000 CA 1.694 10 residues pruned to eliminate duplicates Z: 32 29.218 2.030 0.462 0.749 0.968 0.742 CB 1.463 32 residues pruned to eliminate duplicates Z: 33 27.156 1.962 0.576 0.694 0.906 0.688 CB 1.435 33 residues pruned to eliminate duplicates Z: 33 27.751 2.010 0.508 0.717 0.938 0.656 CB 1.419 33 residues pruned to eliminate duplicates Z: 33 29.399 2.005 0.629 0.775 0.938 0.812 CB 1.331 33 residues pruned to eliminate duplicates Z: 31 21.013 1.889 0.513 0.635 0.867 0.567 CB 1.365 31 residues pruned to eliminate duplicates Z: 23 25.636 2.041 0.658 0.644 0.955 0.773 CB 1.479 23 residues pruned to eliminate duplicates Z: 22 26.357 2.141 0.478 0.712 0.952 0.714 CB 1.574 22 residues pruned to eliminate duplicates Z: 32 27.682 2.030 0.416 0.753 0.968 0.806 CB 1.427 32 residues pruned to eliminate duplicates Z: 31 21.131 1.960 0.484 0.585 0.933 0.667 CB 1.311 31 residues pruned to eliminate duplicates Z: 31 30.431 2.049 0.503 0.767 1.000 0.800 CB 1.424 31 residues pruned to eliminate duplicates Z: 29 28.515 2.073 0.455 0.737 0.929 0.821 CB 1.556 29 residues pruned to eliminate duplicates Z: 32 27.448 2.044 0.454 0.756 0.935 0.742 CB 1.412 32 residues pruned to eliminate duplicates Z: 30 29.956 2.067 0.555 0.730 0.966 0.724 CB 1.458 30 residues pruned to eliminate duplicates Z: 32 31.036 2.051 0.560 0.765 0.968 0.839 CB 1.424 32 residues pruned to eliminate duplicates Z: 30 29.630 2.055 0.583 0.741 0.931 0.793 CB 1.464 30 residues pruned to eliminate duplicates Z: 33 30.497 2.003 0.559 0.739 0.969 0.812 CB 1.438 33 residues pruned to eliminate duplicates Z: 29 30.630 2.086 0.463 0.767 1.000 0.786 CB 1.497 29 residues pruned to eliminate duplicates Z: 31 31.387 2.029 0.556 0.728 1.000 0.733 CB 1.479 31 residues pruned to eliminate duplicates Z: 33 29.988 2.013 0.496 0.733 1.000 0.656 CB 1.428 33 residues pruned to eliminate duplicates Z: 31 31.832 2.016 0.645 0.720 1.000 0.733 CB 1.436 31 residues pruned to eliminate duplicates Z: 38 26.818 1.940 0.524 0.632 0.919 0.676 CB 1.433 38 residues pruned to eliminate duplicates Z: 18 10.679 1.637 0.563 0.569 0.882 0.412 CB 1.073 18 residues pruned to eliminate duplicates Z: 12 8.418 1.689 0.556 0.464 1.000 0.364 CB 1.002 11 residues pruned to eliminate duplicates Z: 16 16.556 1.852 0.464 0.805 1.000 0.733 CB 1.209 16 residues pruned to eliminate duplicates Z: 35 20.788 1.914 0.491 0.622 0.912 0.618 CB 1.221 35 residues pruned to eliminate duplicates Z: 35 25.010 1.913 0.601 0.631 0.941 0.706 CB 1.315 35 residues pruned to eliminate duplicates Z: 33 25.891 1.978 0.567 0.679 0.938 0.625 CB 1.335 33 residues pruned to eliminate duplicates Z: 35 24.121 1.920 0.640 0.622 0.941 0.529 CB 1.244 35 residues pruned to eliminate duplicates Z: 37 25.551 1.930 0.566 0.608 0.944 0.639 CB 1.346 37 residues pruned to eliminate duplicates Z: 31 27.926 1.959 0.658 0.679 0.933 0.600 CB 1.426 31 residues pruned to eliminate duplicates Z: 14 23.114 2.000 0.937 0.919 1.000 0.846 CB 1.167 14 residues pruned to eliminate duplicates Z: 36 23.009 1.893 0.647 0.653 0.914 0.657 CB 1.184 36 residues pruned to eliminate duplicates Z: 34 28.805 1.914 0.680 0.671 1.000 0.667 CB 1.332 34 residues pruned to eliminate duplicates Z: 17 20.586 1.950 0.889 0.739 0.938 0.625 CB 1.203 19 residues pruned to eliminate duplicates Z: 14 20.564 1.975 1.048 0.925 1.000 0.692 CB 0.990 14 residues pruned to eliminate duplicates Z: 34 26.324 1.928 0.761 0.656 0.879 0.576 CB 1.328 34 residues pruned to eliminate duplicates Z: 36 25.850 1.906 0.751 0.604 0.914 0.571 CB 1.297 36 residues pruned to eliminate duplicates Z: 33 20.319 1.847 0.756 0.486 0.906 0.469 CB 1.240 33 residues pruned to eliminate duplicates Z: 34 25.117 1.918 0.769 0.655 0.879 0.576 CB 1.270 34 residues pruned to eliminate duplicates Z: 33 26.344 1.925 0.826 0.633 0.938 0.531 CB 1.247 33 residues pruned to eliminate duplicates Z: 36 27.966 1.886 0.776 0.620 0.971 0.571 CB 1.298 36 residues pruned to eliminate duplicates Z: 37 27.301 1.867 0.784 0.598 0.972 0.472 CB 1.280 37 residues pruned to eliminate duplicates Z: 35 25.859 1.930 0.692 0.621 0.941 0.647 CB 1.287 35 residues pruned to eliminate duplicates Z: 34 28.557 1.921 0.766 0.646 0.970 0.576 CB 1.319 35 residues pruned to eliminate duplicates Z: 16 12.926 1.721 0.204 0.833 1.000 0.800 CB 1.208 16 residues pruned to eliminate duplicates Z: 35 27.227 1.916 0.735 0.642 0.941 0.500 CB 1.307 35 residues pruned to eliminate duplicates Z: 29 17.076 1.792 0.504 0.541 0.857 0.464 CB 1.343 29 residues pruned to eliminate duplicates Z: 33 27.122 1.960 0.667 0.688 0.969 0.594 CB 1.276 33 residues pruned to eliminate duplicates Z: 33 28.534 1.960 0.767 0.670 0.969 0.656 CB 1.284 33 residues pruned to eliminate duplicates Z: 42 21.750 1.846 0.593 0.608 0.902 0.610 CB 1.155 42 residues pruned to eliminate duplicates Z: 34 29.518 1.932 0.788 0.659 0.970 0.545 CB 1.323 39 residues pruned to eliminate duplicates Z: 15 18.426 1.854 0.627 0.771 1.000 0.714 CB 1.284 15 residues pruned to eliminate duplicates Z: 42 22.731 1.837 0.743 0.537 0.902 0.488 CB 1.184 42 residues pruned to eliminate duplicates 110 residues left after pruning, divided into chains as follows: A: 42 B: 34 C: 34 CC for partial structure against native data = 35.74 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 3 used as input for final density modification = 0.300, Contrast = 0.500, Connect. = 0.755 for dens.mod. cycle 1 = 0.300, Contrast = 0.580, Connect. = 0.781 for dens.mod. cycle 2 = 0.300, Contrast = 0.672, Connect. = 0.802 for dens.mod. cycle 3 = 0.300, Contrast = 0.683, Connect. = 0.803 for dens.mod. cycle 4 TimeTaking 37.18