null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 16:37:23 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: ./2hhz-2.0-parrot-hancs/2hhz-2.0-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./2hhz-2.0-parrot-hancs/2hhz-2.0-parrot-hancs.ins Phases from ./2hhz-2.0-parrot-hancs/2hhz-2.0-parrot-hancs.phi Native data from ./2hhz-2.0-parrot-hancs/2hhz-2.0-parrot-hancs.hkl Listing output to ./2hhz-2.0-parrot-hancs/2hhz-2.0-parrot-hancs.lst Phases output to ./2hhz-2.0-parrot-hancs/2hhz-2.0-parrot-hancs.phs Poly-Ala trace output to ./2hhz-2.0-parrot-hancs/2hhz-2.0-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 10546 Reflections read from file ./2hhz-2.0-parrot-hancs/2hhz-2.0-parrot-hancs.phi 10546 Reflections read from file ./2hhz-2.0-parrot-hancs/2hhz-2.0-parrot-hancs.hkl 10546 Unique data, highest resolution = 2.000 Angstroms Anisotropic scaling: intensities multiplied by 0.000130h^2 +0.000130k^2 -0.000289l^2 +0.000000kl +0.000000hl +0.000000hk 21 Reflections with d > 2.200 and 0 in range 2.200 > d > 2.000 added Density sharpening factor set to 0.75 Fourier grid = 128 x 128 x 12 0.000 <= z <= 0.125 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.686 = 0.300, Contrast = 0.352, Connect. = 0.713 for dens.mod. cycle 1 = 0.300, Contrast = 0.436, Connect. = 0.728 for dens.mod. cycle 2 = 0.300, Contrast = 0.547, Connect. = 0.758 for dens.mod. cycle 3 = 0.300, Contrast = 0.586, Connect. = 0.768 for dens.mod. cycle 4 = 0.300, Contrast = 0.606, Connect. = 0.774 for dens.mod. cycle 5 = 0.300, Contrast = 0.622, Connect. = 0.778 for dens.mod. cycle 6 = 0.300, Contrast = 0.629, Connect. = 0.780 for dens.mod. cycle 7 = 0.300, Contrast = 0.638, Connect. = 0.783 for dens.mod. cycle 8 = 0.300, Contrast = 0.641, Connect. = 0.784 for dens.mod. cycle 9 = 0.300, Contrast = 0.644, Connect. = 0.784 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 549 peaks > 0.5 sigma used to seed fragment search Space for about 161 unique residues taking solvent into account 133 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 15.557 1.916 0.820 0.859 1.000 0.800 CB 1.038 B: 10 15.394 1.882 0.789 0.638 0.889 0.889 CA 1.507 C: 23 26.809 1.934 0.759 0.702 0.955 0.727 CB 1.465 10 residues pruned to eliminate duplicates D: 38 34.050 2.043 0.979 0.560 0.919 0.568 CB 1.422 E: 9 22.968 1.944 0.796 0.795 1.000 0.875 N 1.796 8 residues pruned to eliminate duplicates F: 9 6.792 1.927 0.567 0.443 0.750 0.500 CB 1.124 G: 23 23.990 1.942 0.561 0.703 0.955 0.636 CB 1.470 23 residues pruned to eliminate duplicates H: 54 33.773 2.025 0.906 0.472 0.943 0.604 CB 1.311 49 residues pruned to eliminate duplicates I: 22 20.751 1.914 0.621 0.601 0.952 0.619 CB 1.392 23 residues pruned to eliminate duplicates J: 9 16.909 1.914 0.831 0.773 0.875 0.875 CA 1.531 9 residues pruned to eliminate duplicates K: 16 15.674 2.083 0.598 0.385 0.867 0.467 CA 1.585 16 residues pruned to eliminate duplicates L: 10 21.152 2.016 0.940 0.930 1.000 0.889 CB 1.260 10 residues pruned to eliminate duplicates M: 8 15.817 1.834 0.746 0.849 1.000 0.429 CA 1.383 8 residues pruned to eliminate duplicates N: 23 14.944 1.802 0.770 0.467 0.773 0.682 CB 1.337 23 residues pruned to eliminate duplicates O: 8 9.089 1.569 0.680 0.618 0.857 0.571 O 1.360 P: 8 22.725 2.217 1.240 0.916 1.000 1.000 CB 1.222 8 residues pruned to eliminate duplicates Q: 32 24.263 1.984 0.843 0.440 0.839 0.548 CB 1.512 32 residues pruned to eliminate duplicates R: 8 11.398 1.748 0.713 0.661 0.857 0.571 O 1.447 9 residues pruned to eliminate duplicates S: 10 13.433 1.992 0.487 0.922 1.000 0.778 CB 1.063 10 residues pruned to eliminate duplicates T: 9 12.614 1.793 0.485 0.829 1.000 0.750 CA 1.260 9 residues pruned to eliminate duplicates U: 8 11.830 1.682 0.453 0.714 1.000 0.714 N 1.507 7 residues pruned to eliminate duplicates V: 13 10.313 1.717 0.449 0.535 0.917 0.667 CB 1.262 W: 9 13.123 2.179 0.390 0.902 1.000 0.750 CB 1.093 9 residues pruned to eliminate duplicates X: 9 10.607 1.770 0.228 0.802 1.000 0.625 CB 1.325 9 residues pruned to eliminate duplicates Y: 9 13.182 2.085 0.167 0.913 1.000 1.000 CA 1.356 9 residues pruned to eliminate duplicates Z: 9 13.340 2.149 0.536 0.922 1.000 1.000 CB 1.005 9 residues pruned to eliminate duplicates Z: 13 20.269 1.794 1.034 0.926 1.000 0.917 CB 1.124 Z: 9 10.600 2.034 0.310 0.906 1.000 0.875 CB 1.000 9 residues pruned to eliminate duplicates Z: 13 12.030 1.777 0.804 0.570 0.833 0.583 CB 1.215 13 residues pruned to eliminate duplicates Z: 9 8.889 1.715 0.415 0.711 1.000 0.750 CA 1.069 9 residues pruned to eliminate duplicates Z: 10 16.919 2.002 0.964 0.928 0.889 0.667 CB 1.130 10 residues pruned to eliminate duplicates Z: 10 21.044 1.899 0.994 0.926 1.000 0.667 CB 1.299 10 residues pruned to eliminate duplicates Z: 30 23.757 1.889 0.801 0.597 1.000 0.621 CB 1.182 20 residues pruned to eliminate duplicates Z: 36 30.511 2.009 0.961 0.570 0.886 0.571 CB 1.381 36 residues pruned to eliminate duplicates Z: 15 18.482 1.993 1.001 0.622 0.929 0.786 CB 1.189 15 residues pruned to eliminate duplicates Z: 11 18.329 1.803 0.877 0.902 1.000 0.600 CA 1.222 11 residues pruned to eliminate duplicates Z: 12 11.126 1.736 0.575 0.592 0.909 0.818 CA 1.236 13 residues pruned to eliminate duplicates Z: 10 15.065 1.707 0.803 0.794 1.000 0.778 CA 1.261 10 residues pruned to eliminate duplicates Z: 29 27.911 2.110 0.862 0.419 0.893 0.571 CA 1.636 29 residues pruned to eliminate duplicates Z: 6 6.156 1.435 0.516 0.794 1.000 1.000 CA 0.979 5 residues pruned to eliminate duplicates Z: 20 12.651 1.848 0.508 0.425 0.842 0.579 CB 1.337 20 residues pruned to eliminate duplicates Z: 12 17.900 1.821 0.609 0.929 1.000 0.909 CA 1.289 12 residues pruned to eliminate duplicates Z: 13 18.604 1.797 0.772 0.927 1.000 0.917 CA 1.182 13 residues pruned to eliminate duplicates Z: 20 25.402 2.023 0.974 0.611 1.000 0.895 CB 1.313 20 residues pruned to eliminate duplicates Z: 10 10.873 1.564 0.699 0.746 0.889 0.778 CA 1.231 10 residues pruned to eliminate duplicates Z: 22 13.334 1.777 0.711 0.467 0.762 0.286 CB 1.299 22 residues pruned to eliminate duplicates Z: 8 13.035 1.805 0.596 0.812 1.000 0.857 CA 1.303 8 residues pruned to eliminate duplicates Z: 7 4.835 1.647 0.282 0.659 0.833 0.667 C 0.968 Z: 6 11.631 1.793 1.112 0.864 1.000 0.600 CB 1.007 7 residues pruned to eliminate duplicates Z: 6 8.134 1.778 0.122 0.822 1.000 0.800 CB 1.380 Z: 20 15.726 1.895 0.501 0.571 0.895 0.737 CB 1.324 20 residues pruned to eliminate duplicates Z: 12 13.496 1.730 0.923 0.667 0.909 0.636 CB 1.153 Z: 12 11.585 1.914 0.613 0.492 0.909 0.818 CB 1.254 12 residues pruned to eliminate duplicates Z: 17 11.186 1.726 0.472 0.639 0.938 0.688 CB 1.031 20 residues pruned to eliminate duplicates Z: 9 5.317 1.548 0.183 0.492 1.000 0.750 CB 1.034 9 residues pruned to eliminate duplicates Z: 8 17.380 1.911 0.954 0.903 1.000 1.000 CA 1.254 8 residues pruned to eliminate duplicates Z: 9 15.836 1.795 0.809 0.811 1.000 0.625 CA 1.315 9 residues pruned to eliminate duplicates Z: 6 11.235 1.762 1.060 0.860 1.000 1.000 N 1.018 6 residues pruned to eliminate duplicates Z: 8 3.373 1.390 1.027 0.294 0.714 0.286 CB 0.798 Z: 18 9.375 1.656 0.615 0.564 0.824 0.471 CB 0.970 16 residues pruned to eliminate duplicates Z: 11 17.518 1.909 0.979 0.931 1.000 0.700 CB 1.025 11 residues pruned to eliminate duplicates Z: 22 22.292 1.914 0.605 0.725 0.952 0.905 CB 1.357 22 residues pruned to eliminate duplicates Z: 7 3.387 1.681 0.260 0.404 0.667 0.667 CB 1.082 Z: 20 24.176 2.043 0.815 0.660 0.947 0.842 CB 1.362 20 residues pruned to eliminate duplicates Z: 8 12.353 1.734 0.874 0.719 1.000 0.857 CB 1.179 9 residues pruned to eliminate duplicates Z: 6 3.209 1.607 -0.264 0.772 1.000 1.000 CB 0.954 Z: 29 26.344 2.037 0.796 0.493 0.893 0.643 CB 1.534 29 residues pruned to eliminate duplicates Z: 24 22.397 1.833 0.652 0.699 0.957 0.696 CB 1.346 24 residues pruned to eliminate duplicates Z: 19 9.891 1.645 0.458 0.523 0.944 0.722 CB 1.006 19 residues pruned to eliminate duplicates Z: 6 7.218 1.790 0.103 0.812 1.000 1.000 CB 1.246 6 residues pruned to eliminate duplicates Z: 16 16.351 1.850 0.631 0.627 0.867 0.733 CB 1.432 16 residues pruned to eliminate duplicates Z: 19 14.546 1.774 0.609 0.613 0.833 0.722 CB 1.296 19 residues pruned to eliminate duplicates Z: 10 11.675 1.612 0.704 0.822 1.000 0.667 CA 1.072 10 residues pruned to eliminate duplicates Z: 7 4.222 1.725 -0.261 0.712 0.833 0.833 CB 1.338 Z: 7 4.828 1.327 0.588 0.588 0.833 0.667 CB 1.032 Z: 31 22.319 2.033 0.673 0.432 0.867 0.500 CB 1.484 31 residues pruned to eliminate duplicates Z: 10 13.951 1.945 0.292 0.908 1.000 0.667 CB 1.314 10 residues pruned to eliminate duplicates Z: 6 2.398 1.558 0.036 0.300 0.800 0.800 CB 1.039 Z: 16 9.050 1.569 0.481 0.491 0.867 0.600 CB 1.172 23 residues pruned to eliminate duplicates Z: 6 7.052 1.668 0.143 0.784 1.000 1.000 CB 1.289 6 residues pruned to eliminate duplicates Z: 10 13.987 1.857 0.717 0.708 0.889 0.778 CB 1.362 10 residues pruned to eliminate duplicates Z: 6 3.006 1.362 0.751 0.278 0.800 0.200 CA 0.905 6 residues pruned to eliminate duplicates Z: 32 24.092 2.009 0.737 0.422 0.903 0.484 CB 1.489 32 residues pruned to eliminate duplicates 106 residues left after pruning, divided into chains as follows: A: 23 B: 10 C: 19 D: 54 CC for partial structure against native data = 37.15 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.437, Connect. = 0.716 for dens.mod. cycle 1 = 0.300, Contrast = 0.513, Connect. = 0.744 for dens.mod. cycle 2 = 0.300, Contrast = 0.613, Connect. = 0.775 for dens.mod. cycle 3 = 0.300, Contrast = 0.623, Connect. = 0.777 for dens.mod. cycle 4 = 0.300, Contrast = 0.638, Connect. = 0.779 for dens.mod. cycle 5 = 0.300, Contrast = 0.642, Connect. = 0.780 for dens.mod. cycle 6 = 0.300, Contrast = 0.647, Connect. = 0.781 for dens.mod. cycle 7 = 0.300, Contrast = 0.649, Connect. = 0.782 for dens.mod. cycle 8 = 0.300, Contrast = 0.651, Connect. = 0.783 for dens.mod. cycle 9 = 0.300, Contrast = 0.651, Connect. = 0.784 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 580 peaks > 0.5 sigma used to seed fragment search Space for about 161 unique residues taking solvent into account 130 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 14.633 2.084 0.557 0.876 1.000 0.778 CB 1.093 B: 10 13.967 2.110 0.652 0.874 0.889 0.667 CB 1.093 10 residues pruned to eliminate duplicates C: 36 29.248 2.059 0.817 0.500 0.886 0.429 CB 1.492 D: 7 9.788 1.837 0.721 0.687 0.833 0.667 CB 1.278 E: 54 35.110 2.126 0.698 0.473 0.925 0.679 CB 1.485 40 residues pruned to eliminate duplicates F: 10 16.314 2.182 0.582 0.902 1.000 1.000 CB 1.124 10 residues pruned to eliminate duplicates G: 24 28.953 2.042 0.792 0.705 0.913 0.739 CA 1.500 H: 10 14.874 1.882 0.793 0.694 0.889 0.778 CB 1.385 10 residues pruned to eliminate duplicates I: 22 29.001 2.082 0.722 0.736 0.952 0.714 CA 1.500 23 residues pruned to eliminate duplicates J: 13 8.033 1.628 0.506 0.521 0.917 0.750 CB 1.011 K: 10 16.638 1.982 0.828 0.713 0.889 0.778 CB 1.419 10 residues pruned to eliminate duplicates L: 40 25.063 2.017 0.672 0.469 0.846 0.513 CB 1.450 40 residues pruned to eliminate duplicates M: 25 25.212 2.095 0.805 0.635 0.833 0.458 CB 1.439 25 residues pruned to eliminate duplicates N: 17 13.233 1.757 0.645 0.602 0.938 0.562 CB 1.109 20 residues pruned to eliminate duplicates O: 23 19.505 1.938 0.810 0.570 0.773 0.364 CA 1.433 22 residues pruned to eliminate duplicates P: 29 24.431 1.993 0.592 0.588 0.964 0.643 CB 1.387 25 residues pruned to eliminate duplicates Q: 11 15.078 1.833 0.892 0.649 0.800 0.700 CA 1.497 11 residues pruned to eliminate duplicates R: 7 7.002 1.891 -0.191 0.720 1.000 0.667 CB 1.531 S: 23 27.115 2.025 0.710 0.670 0.955 0.682 CA 1.495 23 residues pruned to eliminate duplicates T: 11 18.493 2.076 0.686 0.899 1.000 0.900 CB 1.194 11 residues pruned to eliminate duplicates U: 10 6.883 1.683 0.473 0.473 0.778 0.333 N 1.223 V: 8 6.285 1.785 0.185 0.376 0.857 0.429 N 1.496 W: 12 18.534 1.779 0.960 0.921 1.000 0.545 CB 1.127 10 residues pruned to eliminate duplicates X: 11 14.255 1.953 0.454 0.890 1.000 0.800 CB 1.142 11 residues pruned to eliminate duplicates Y: 10 4.873 1.870 0.141 0.273 0.667 0.333 CA 1.477 10 residues pruned to eliminate duplicates Z: 29 26.823 1.998 0.799 0.566 1.000 0.679 CB 1.322 29 residues pruned to eliminate duplicates Z: 10 11.020 2.065 0.618 0.819 0.889 0.556 CB 0.938 10 residues pruned to eliminate duplicates Z: 8 16.794 2.231 0.764 0.922 1.000 1.000 CB 1.134 8 residues pruned to eliminate duplicates Z: 13 9.775 1.758 0.463 0.524 0.917 0.500 CB 1.169 12 residues pruned to eliminate duplicates Z: 6 6.607 1.891 0.472 0.514 1.000 0.600 CA 1.047 6 residues pruned to eliminate duplicates Z: 10 15.541 1.829 0.984 0.736 0.889 0.444 CA 1.299 10 residues pruned to eliminate duplicates Z: 6 5.298 1.867 0.735 0.571 0.600 0.600 CB 1.138 6 residues pruned to eliminate duplicates Z: 11 14.991 1.892 0.469 0.917 0.900 0.800 CA 1.338 11 residues pruned to eliminate duplicates Z: 23 24.233 1.967 0.674 0.635 0.955 0.727 CA 1.448 23 residues pruned to eliminate duplicates Z: 8 8.374 1.989 0.390 0.635 0.857 0.714 CB 1.176 8 residues pruned to eliminate duplicates Z: 9 14.378 1.801 0.675 0.847 1.000 0.375 CB 1.251 9 residues pruned to eliminate duplicates Z: 10 19.809 1.928 0.837 0.907 1.000 0.667 CB 1.325 10 residues pruned to eliminate duplicates Z: 10 16.222 2.138 0.483 0.887 1.000 0.889 CB 1.230 10 residues pruned to eliminate duplicates Z: 8 15.558 1.975 0.700 0.902 1.000 0.857 CA 1.250 8 residues pruned to eliminate duplicates Z: 8 8.488 1.824 -0.115 0.829 1.000 0.857 CB 1.494 Z: 66 42.781 2.094 0.719 0.570 0.908 0.631 CB 1.518 65 residues pruned to eliminate duplicates Z: 9 13.014 1.796 0.766 0.803 1.000 0.750 CA 1.113 9 residues pruned to eliminate duplicates Z: 9 13.011 1.842 0.745 0.857 1.000 0.875 CA 1.055 9 residues pruned to eliminate duplicates Z: 58 36.603 2.091 0.665 0.522 0.912 0.526 CB 1.493 58 residues pruned to eliminate duplicates Z: 9 15.918 1.921 0.871 0.877 1.000 0.750 CA 1.137 9 residues pruned to eliminate duplicates Z: 8 7.849 1.752 0.493 0.592 0.857 0.429 CB 1.212 8 residues pruned to eliminate duplicates Z: 19 21.992 1.990 0.762 0.586 0.889 0.667 CA 1.532 19 residues pruned to eliminate duplicates Z: 6 9.643 1.830 0.179 0.824 1.000 0.800 C 1.510 8 residues pruned to eliminate duplicates Z: 7 4.387 1.678 0.527 0.567 0.833 0.667 CB 0.786 Z: 10 12.428 2.071 0.165 0.895 1.000 0.889 CB 1.231 10 residues pruned to eliminate duplicates Z: 6 7.971 1.758 0.222 0.816 1.000 0.800 CB 1.261 6 residues pruned to eliminate duplicates Z: 9 13.532 1.930 0.752 0.837 1.000 0.875 CA 1.058 9 residues pruned to eliminate duplicates Z: 19 18.689 1.904 0.732 0.472 0.889 0.667 CB 1.547 19 residues pruned to eliminate duplicates Z: 63 32.234 2.037 0.543 0.489 0.935 0.516 CB 1.409 63 residues pruned to eliminate duplicates Z: 10 15.156 2.137 0.423 0.897 1.000 0.778 CB 1.189 10 residues pruned to eliminate duplicates Z: 10 10.619 1.743 0.949 0.652 0.889 0.556 CA 1.018 10 residues pruned to eliminate duplicates Z: 10 6.185 1.861 0.343 0.317 0.667 0.556 CA 1.515 10 residues pruned to eliminate duplicates Z: 14 9.689 1.684 0.562 0.486 0.846 0.462 CB 1.224 14 residues pruned to eliminate duplicates Z: 8 10.287 1.893 0.350 0.877 1.000 0.857 CB 1.104 8 residues pruned to eliminate duplicates Z: 44 32.479 2.029 0.737 0.568 0.907 0.512 CB 1.451 44 residues pruned to eliminate duplicates Z: 7 7.609 1.840 0.388 0.465 0.833 0.500 O 1.512 8 residues pruned to eliminate duplicates Z: 38 30.288 2.063 0.755 0.578 0.865 0.432 CB 1.475 38 residues pruned to eliminate duplicates Z: 10 10.391 1.608 0.951 0.585 0.778 0.778 O 1.308 Z: 6 15.206 2.023 0.835 0.814 1.000 0.800 CA 1.394 8 residues pruned to eliminate duplicates Z: 19 11.111 1.874 0.430 0.460 0.889 0.556 CB 1.146 20 residues pruned to eliminate duplicates Z: 7 7.403 1.823 0.273 0.634 0.833 0.667 CB 1.378 9 residues pruned to eliminate duplicates Z: 12 14.041 1.835 0.535 0.800 0.909 0.727 CA 1.272 12 residues pruned to eliminate duplicates Z: 22 28.587 2.033 0.727 0.733 0.952 0.714 CA 1.512 22 residues pruned to eliminate duplicates Z: 8 4.778 1.665 -0.177 0.808 1.000 0.857 CB 1.008 Z: 40 30.772 2.116 0.622 0.479 0.923 0.590 CB 1.589 40 residues pruned to eliminate duplicates Z: 9 13.586 1.908 0.752 0.829 1.000 0.875 CA 1.082 9 residues pruned to eliminate duplicates Z: 8 4.430 1.588 0.503 0.437 0.857 0.143 CB 0.873 Z: 10 10.409 1.764 0.522 0.845 1.000 0.556 CA 0.961 9 residues pruned to eliminate duplicates Z: 21 18.674 2.015 0.610 0.469 0.950 0.600 CB 1.399 21 residues pruned to eliminate duplicates Z: 64 32.208 2.008 0.604 0.490 0.857 0.587 CB 1.484 64 residues pruned to eliminate duplicates Z: 19 25.464 1.955 0.889 0.727 0.944 0.500 CB 1.403 19 residues pruned to eliminate duplicates Z: 39 31.270 2.013 0.834 0.542 0.895 0.500 CB 1.474 39 residues pruned to eliminate duplicates Z: 40 32.032 2.105 0.745 0.504 0.949 0.641 CB 1.467 40 residues pruned to eliminate duplicates Z: 8 6.729 1.567 0.497 0.423 0.857 0.429 C 1.371 8 residues pruned to eliminate duplicates Z: 6 2.344 1.577 0.315 0.243 0.600 0.400 CB 1.134 6 residues pruned to eliminate duplicates Z: 6 2.111 1.471 0.108 0.458 0.600 0.600 CB 1.008 6 residues pruned to eliminate duplicates Z: 10 6.242 1.470 0.611 0.474 0.889 0.556 CB 1.014 10 residues pruned to eliminate duplicates Z: 39 32.541 2.042 0.713 0.601 0.895 0.500 CB 1.532 39 residues pruned to eliminate duplicates Z: 11 20.554 1.937 0.861 0.892 0.900 0.800 CA 1.439 11 residues pruned to eliminate duplicates Z: 31 14.486 1.746 0.507 0.463 0.867 0.500 CB 1.204 55 residues pruned to eliminate duplicates Z: 28 27.566 2.156 0.796 0.461 0.889 0.519 CB 1.603 28 residues pruned to eliminate duplicates Z: 36 24.813 2.043 0.699 0.521 0.829 0.657 CB 1.428 36 residues pruned to eliminate duplicates Z: 32 26.033 1.924 0.846 0.616 0.839 0.419 CB 1.407 32 residues pruned to eliminate duplicates Z: 9 12.262 1.726 0.780 0.627 0.875 0.750 CB 1.431 9 residues pruned to eliminate duplicates Z: 44 30.543 2.077 0.678 0.477 0.953 0.581 CB 1.434 44 residues pruned to eliminate duplicates Z: 11 17.746 2.008 0.924 0.820 0.900 0.900 CB 1.223 11 residues pruned to eliminate duplicates Z: 7 5.336 1.829 -0.291 0.787 1.000 0.833 CB 1.305 7 residues pruned to eliminate duplicates Z: 53 31.506 1.954 0.781 0.551 0.865 0.558 CB 1.380 53 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 24 25.507 2.028 0.653 0.633 0.957 0.739 CA 1.464 24 residues pruned to eliminate duplicates Z: 10 15.291 1.906 0.801 0.603 0.889 0.667 CB 1.514 10 residues pruned to eliminate duplicates Z: 11 14.695 1.926 0.746 0.668 0.800 0.700 CA 1.480 11 residues pruned to eliminate duplicates Z: 24 27.496 2.039 0.704 0.637 0.957 0.696 CA 1.517 24 residues pruned to eliminate duplicates Z: 6 6.307 1.502 1.019 0.451 0.800 0.600 CA 1.222 6 residues pruned to eliminate duplicates Z: 10 19.558 1.963 0.886 0.676 0.889 0.778 CB 1.685 10 residues pruned to eliminate duplicates Z: 10 20.429 1.991 0.962 0.700 0.889 0.667 CA 1.634 10 residues pruned to eliminate duplicates Z: 26 25.784 1.931 0.831 0.586 0.920 0.680 CB 1.460 24 residues pruned to eliminate duplicates Z: 12 11.649 1.747 0.584 0.651 1.000 0.636 CA 1.103 12 residues pruned to eliminate duplicates Z: 24 30.737 2.059 0.786 0.690 0.957 0.739 CA 1.530 26 residues pruned to eliminate duplicates Z: 9 11.583 1.928 0.582 0.803 1.000 0.500 CA 1.031 9 residues pruned to eliminate duplicates Z: 25 22.958 1.942 0.707 0.575 0.875 0.667 CB 1.503 25 residues pruned to eliminate duplicates Z: 10 12.016 1.815 0.628 0.797 1.000 0.444 CA 1.045 10 residues pruned to eliminate duplicates Z: 24 28.727 2.034 0.816 0.656 0.957 0.783 CA 1.467 24 residues pruned to eliminate duplicates Z: 23 27.121 2.055 0.739 0.638 0.955 0.636 CA 1.489 23 residues pruned to eliminate duplicates Z: 24 27.911 2.052 0.762 0.642 0.913 0.739 CA 1.543 24 residues pruned to eliminate duplicates Z: 9 8.651 1.678 0.582 0.655 1.000 0.500 CB 0.997 9 residues pruned to eliminate duplicates Z: 13 13.756 1.830 0.500 0.808 0.833 0.500 CA 1.327 13 residues pruned to eliminate duplicates Z: 9 12.015 1.848 0.602 0.747 1.000 0.500 CB 1.151 9 residues pruned to eliminate duplicates Z: 13 18.040 1.825 0.835 0.835 0.917 0.583 CA 1.271 13 residues pruned to eliminate duplicates Z: 46 28.424 2.025 0.698 0.493 0.844 0.467 CB 1.469 46 residues pruned to eliminate duplicates Z: 10 21.544 1.936 0.926 0.910 1.000 0.667 CB 1.366 10 residues pruned to eliminate duplicates Z: 38 29.522 2.105 0.753 0.510 0.865 0.568 CB 1.505 38 residues pruned to eliminate duplicates Z: 35 30.676 2.107 0.761 0.547 0.912 0.676 CB 1.485 35 residues pruned to eliminate duplicates Z: 10 7.411 1.941 0.519 0.492 0.778 0.667 CB 1.086 Z: 6 5.307 1.381 1.017 0.491 1.000 0.200 CB 0.859 Z: 6 3.570 1.444 0.195 0.622 1.000 0.400 CB 0.824 Z: 6 3.545 1.596 0.811 0.285 0.800 0.400 CA 0.873 Z: 6 3.954 1.732 0.362 0.268 0.800 0.600 CA 1.220 Z: 6 3.636 1.423 0.794 0.457 0.800 0.400 N 0.832 Z: 11 20.319 2.114 0.790 0.717 1.000 0.700 CB 1.395 11 residues pruned to eliminate duplicates Z: 19 17.963 2.078 0.697 0.416 0.944 0.722 CB 1.388 19 residues pruned to eliminate duplicates Z: 21 24.578 2.078 0.885 0.561 0.950 0.600 CB 1.392 21 residues pruned to eliminate duplicates Z: 20 26.862 2.076 0.853 0.567 0.947 0.579 CB 1.584 20 residues pruned to eliminate duplicates Z: 10 19.178 2.164 0.835 0.888 1.000 0.556 CB 1.159 10 residues pruned to eliminate duplicates Z: 29 23.841 1.973 0.717 0.532 1.000 0.714 CB 1.289 29 residues pruned to eliminate duplicates Z: 34 22.381 1.889 0.716 0.564 0.879 0.667 CB 1.285 32 residues pruned to eliminate duplicates Z: 10 22.971 2.163 1.153 0.918 1.000 1.000 CB 1.160 10 residues pruned to eliminate duplicates Z: 30 24.227 1.993 0.726 0.552 0.931 0.552 CB 1.335 30 residues pruned to eliminate duplicates Z: 62 37.875 2.056 0.695 0.538 0.918 0.656 CB 1.460 62 residues pruned to eliminate duplicates Z: 41 30.991 2.080 0.674 0.506 0.925 0.625 CB 1.512 41 residues pruned to eliminate duplicates Z: 21 26.793 2.039 0.926 0.528 0.950 0.650 CB 1.561 23 residues pruned to eliminate duplicates Z: 6 4.219 1.659 0.424 0.269 0.800 0.600 CA 1.298 6 residues pruned to eliminate duplicates Z: 20 22.285 2.094 0.551 0.559 0.947 0.632 CB 1.569 20 residues pruned to eliminate duplicates Z: 20 19.877 2.090 0.635 0.547 0.947 0.684 CA 1.345 20 residues pruned to eliminate duplicates Z: 28 23.327 2.057 0.671 0.598 0.926 0.667 CB 1.285 28 residues pruned to eliminate duplicates Z: 45 30.325 2.063 0.733 0.490 0.886 0.614 CB 1.457 45 residues pruned to eliminate duplicates Z: 12 18.607 2.143 0.892 0.577 0.818 0.545 CB 1.570 12 residues pruned to eliminate duplicates Z: 33 24.296 2.176 0.562 0.421 0.875 0.562 CB 1.568 33 residues pruned to eliminate duplicates Z: 32 25.960 2.162 0.708 0.418 0.903 0.548 CB 1.523 32 residues pruned to eliminate duplicates Z: 53 35.701 2.143 0.694 0.487 0.923 0.615 CB 1.497 53 residues pruned to eliminate duplicates Z: 52 37.129 2.141 0.673 0.504 0.961 0.667 CB 1.505 52 residues pruned to eliminate duplicates Z: 29 27.540 2.172 0.685 0.425 0.964 0.429 CA 1.595 29 residues pruned to eliminate duplicates Z: 53 34.714 2.139 0.670 0.468 0.942 0.615 CB 1.478 53 residues pruned to eliminate duplicates Z: 55 32.572 2.114 0.627 0.485 0.926 0.593 CB 1.412 55 residues pruned to eliminate duplicates Z: 45 32.454 2.078 0.744 0.544 0.909 0.477 CB 1.423 45 residues pruned to eliminate duplicates Z: 70 35.807 2.025 0.633 0.524 0.928 0.551 CB 1.373 68 residues pruned to eliminate duplicates Z: 6 2.063 1.494 0.963 0.385 0.800 0.600 CB 0.445 6 residues pruned to eliminate duplicates Z: 40 33.312 2.081 0.802 0.545 0.923 0.410 CB 1.474 40 residues pruned to eliminate duplicates Z: 29 25.793 2.151 0.788 0.416 0.893 0.429 CB 1.550 29 residues pruned to eliminate duplicates Z: 63 36.017 2.079 0.646 0.528 0.887 0.565 CB 1.466 63 residues pruned to eliminate duplicates Z: 53 37.791 2.089 0.846 0.481 0.923 0.596 CB 1.501 30 residues pruned to eliminate duplicates Z: 6 4.682 1.634 0.465 0.381 0.800 0.600 CA 1.241 Z: 6 3.668 1.538 1.288 0.118 0.600 0.600 N 1.257 Z: 6 2.158 1.490 0.680 0.327 1.000 0.600 CA 0.466 6 residues pruned to eliminate duplicates Z: 8 4.545 1.406 0.728 0.411 0.857 0.143 CA 0.906 8 residues pruned to eliminate duplicates Z: 64 36.872 2.085 0.658 0.556 0.841 0.603 CB 1.513 64 residues pruned to eliminate duplicates Z: 35 25.752 2.100 0.684 0.446 0.882 0.529 CB 1.497 35 residues pruned to eliminate duplicates Z: 16 17.169 2.166 0.596 0.446 0.867 0.467 CA 1.564 16 residues pruned to eliminate duplicates Z: 43 32.724 2.108 0.630 0.517 0.929 0.619 CB 1.556 43 residues pruned to eliminate duplicates Z: 65 44.255 2.088 0.792 0.589 0.906 0.594 CB 1.498 39 residues pruned to eliminate duplicates 88 residues left after pruning, divided into chains as follows: A: 6 B: 19 C: 13 D: 50 CC for partial structure against native data = 33.41 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.467, Connect. = 0.711 for dens.mod. cycle 1 = 0.300, Contrast = 0.540, Connect. = 0.741 for dens.mod. cycle 2 = 0.300, Contrast = 0.631, Connect. = 0.770 for dens.mod. cycle 3 = 0.300, Contrast = 0.634, Connect. = 0.773 for dens.mod. cycle 4 = 0.300, Contrast = 0.643, Connect. = 0.776 for dens.mod. cycle 5 = 0.300, Contrast = 0.644, Connect. = 0.778 for dens.mod. cycle 6 = 0.300, Contrast = 0.650, Connect. = 0.778 for dens.mod. cycle 7 = 0.300, Contrast = 0.650, Connect. = 0.779 for dens.mod. cycle 8 = 0.300, Contrast = 0.654, Connect. = 0.781 for dens.mod. cycle 9 = 0.300, Contrast = 0.653, Connect. = 0.781 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 587 peaks > 0.5 sigma used to seed fragment search Space for about 161 unique residues taking solvent into account 126 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 11.890 2.184 0.219 0.884 1.000 0.889 CB 1.075 B: 10 11.325 2.116 0.167 0.905 1.000 1.000 CB 1.088 10 residues pruned to eliminate duplicates C: 10 14.324 2.169 0.392 0.896 1.000 1.000 CB 1.132 10 residues pruned to eliminate duplicates D: 10 10.072 2.139 -0.053 0.897 1.000 0.889 CB 1.187 10 residues pruned to eliminate duplicates E: 37 32.017 2.119 0.741 0.596 0.917 0.639 CB 1.440 F: 22 23.092 1.992 0.663 0.613 0.905 0.619 CA 1.511 G: 10 5.491 1.623 0.658 0.347 0.667 0.556 CB 1.204 9 residues pruned to eliminate duplicates H: 52 36.167 2.097 0.663 0.555 0.941 0.725 CB 1.463 36 residues pruned to eliminate duplicates I: 38 25.582 2.038 0.637 0.482 0.892 0.459 CB 1.439 38 residues pruned to eliminate duplicates J: 19 24.013 2.188 0.555 0.641 1.000 0.944 CB 1.458 19 residues pruned to eliminate duplicates K: 15 15.851 2.066 0.625 0.381 0.929 0.643 CA 1.542 15 residues pruned to eliminate duplicates L: 41 26.722 2.032 0.663 0.480 0.875 0.600 CB 1.458 41 residues pruned to eliminate duplicates M: 9 11.529 1.658 0.839 0.520 1.000 0.750 C 1.309 N: 41 22.974 2.044 0.532 0.457 0.825 0.675 CB 1.469 41 residues pruned to eliminate duplicates O: 37 24.255 2.109 0.632 0.401 0.861 0.556 CB 1.514 37 residues pruned to eliminate duplicates P: 11 17.347 2.039 0.550 0.866 1.000 0.700 CB 1.270 11 residues pruned to eliminate duplicates Q: 11 20.326 1.987 0.664 0.918 1.000 0.400 CB 1.370 11 residues pruned to eliminate duplicates R: 7 5.497 1.685 0.577 0.520 0.667 0.500 CA 1.241 S: 24 21.275 1.963 0.608 0.636 0.870 0.609 CA 1.423 24 residues pruned to eliminate duplicates T: 8 8.480 1.851 0.410 0.651 0.857 0.571 CB 1.244 U: 10 6.019 1.649 0.313 0.493 0.667 0.667 N 1.399 V: 18 16.909 1.969 0.678 0.489 0.824 0.529 CB 1.524 18 residues pruned to eliminate duplicates W: 11 22.457 1.956 1.078 0.896 0.900 0.400 CA 1.391 11 residues pruned to eliminate duplicates X: 29 25.243 2.016 0.618 0.615 0.964 0.714 CB 1.360 28 residues pruned to eliminate duplicates Y: 10 14.483 2.169 0.440 0.900 1.000 0.889 CB 1.104 10 residues pruned to eliminate duplicates Z: 12 14.900 1.881 0.498 0.829 1.000 0.727 CA 1.200 10 residues pruned to eliminate duplicates Z: 6 10.953 1.926 0.290 0.655 1.000 0.800 CB 1.707 10 residues pruned to eliminate duplicates Z: 24 21.907 2.095 0.569 0.557 0.870 0.652 CB 1.511 24 residues pruned to eliminate duplicates Z: 7 2.526 1.718 0.140 0.416 0.500 0.333 C 1.150 Z: 19 9.959 1.774 0.291 0.452 0.889 0.611 CB 1.212 19 residues pruned to eliminate duplicates Z: 10 4.890 1.532 0.365 0.498 0.889 0.556 CB 0.878 Z: 6 4.602 1.868 -0.174 0.550 0.800 0.600 CB 1.587 Z: 55 39.303 2.131 0.724 0.544 0.907 0.648 CB 1.537 54 residues pruned to eliminate duplicates Z: 32 22.843 2.038 0.740 0.457 0.871 0.645 CB 1.388 26 residues pruned to eliminate duplicates Z: 28 27.594 2.114 0.724 0.593 0.926 0.630 CB 1.439 21 residues pruned to eliminate duplicates Z: 10 12.844 1.827 0.763 0.813 1.000 0.778 CA 1.012 10 residues pruned to eliminate duplicates Z: 9 16.237 1.929 0.679 0.904 1.000 0.625 CA 1.262 9 residues pruned to eliminate duplicates Z: 10 15.315 2.178 0.498 0.876 1.000 0.556 CB 1.137 10 residues pruned to eliminate duplicates Z: 64 40.697 2.140 0.720 0.572 0.889 0.635 CB 1.462 64 residues pruned to eliminate duplicates Z: 10 5.495 1.795 0.275 0.258 0.667 0.222 N 1.584 10 residues pruned to eliminate duplicates Z: 65 41.161 2.106 0.738 0.576 0.922 0.578 CB 1.417 66 residues pruned to eliminate duplicates Z: 9 16.204 1.957 0.720 0.891 1.000 0.500 CB 1.224 Z: 51 33.324 2.152 0.619 0.500 0.880 0.740 CB 1.538 51 residues pruned to eliminate duplicates Z: 11 17.134 1.960 0.598 0.888 0.900 0.700 CA 1.386 9 residues pruned to eliminate duplicates Z: 10 14.624 1.788 0.950 0.877 1.000 0.778 CA 1.016 10 residues pruned to eliminate duplicates Z: 7 11.637 1.816 0.716 0.695 0.833 0.833 N 1.531 7 residues pruned to eliminate duplicates Z: 10 11.678 1.780 0.644 0.805 0.889 0.667 CB 1.146 10 residues pruned to eliminate duplicates Z: 10 11.444 2.121 0.264 0.829 1.000 0.444 CB 1.071 10 residues pruned to eliminate duplicates Z: 9 11.943 2.076 0.231 0.877 1.000 0.750 CB 1.199 9 residues pruned to eliminate duplicates 8 1.281 1.657 0.382 0.328 0.857 0.429 CB 0.298 ? Z: 10 6.378 1.591 0.494 0.568 0.889 0.556 CB 0.942 11 residues pruned to eliminate duplicates Z: 6 2.939 1.826 -0.271 0.446 0.800 0.400 CA 1.306 6 residues pruned to eliminate duplicates Z: 23 26.289 2.045 0.765 0.661 0.909 0.727 CA 1.471 23 residues pruned to eliminate duplicates 11 1.587 1.506 0.666 0.149 0.600 0.200 CB 0.514 ? Z: 11 11.689 2.035 0.332 0.875 1.000 0.800 CB 0.991 11 residues pruned to eliminate duplicates Z: 20 19.729 2.030 0.809 0.575 0.842 0.684 CA 1.362 20 residues pruned to eliminate duplicates Z: 12 21.367 1.892 0.880 0.933 1.000 0.818 CA 1.264 11 residues pruned to eliminate duplicates Z: 16 14.174 1.897 0.864 0.515 0.667 0.600 CB 1.529 16 residues pruned to eliminate duplicates Z: 10 22.098 2.334 0.586 0.620 1.000 1.000 CA 1.776 10 residues pruned to eliminate duplicates Z: 19 20.914 2.065 0.589 0.714 0.833 0.722 CA 1.485 19 residues pruned to eliminate duplicates Z: 14 15.168 1.799 0.384 0.825 1.000 0.538 CA 1.275 12 residues pruned to eliminate duplicates Z: 10 11.891 1.873 0.494 0.816 1.000 0.556 CA 1.076 10 residues pruned to eliminate duplicates Z: 15 12.628 2.028 0.486 0.477 0.857 0.571 CB 1.337 15 residues pruned to eliminate duplicates Z: 6 7.775 1.803 0.745 0.541 0.800 0.400 CB 1.326 6 residues pruned to eliminate duplicates Z: 14 21.560 1.823 1.006 0.846 1.000 0.615 CB 1.215 14 residues pruned to eliminate duplicates Z: 14 17.645 2.102 0.628 0.528 0.923 0.615 CB 1.506 14 residues pruned to eliminate duplicates Z: 23 23.787 1.949 0.779 0.711 0.864 0.727 CA 1.398 23 residues pruned to eliminate duplicates Z: 10 12.970 1.642 0.759 0.808 1.000 0.444 CA 1.145 10 residues pruned to eliminate duplicates Z: 7 9.737 1.824 0.057 0.791 1.000 0.500 CB 1.598 7 residues pruned to eliminate duplicates Z: 19 28.295 2.198 0.736 0.647 1.000 0.833 CB 1.524 19 residues pruned to eliminate duplicates Z: 6 10.645 1.594 0.879 0.786 1.000 0.800 CB 1.236 Z: 9 11.459 1.799 0.652 0.803 1.000 0.875 CA 1.046 9 residues pruned to eliminate duplicates Z: 12 8.736 1.916 0.541 0.432 0.636 0.455 CA 1.504 12 residues pruned to eliminate duplicates Z: 9 6.591 1.607 0.622 0.614 0.875 0.625 CB 0.918 10 residues pruned to eliminate duplicates Z: 10 8.364 1.622 0.683 0.608 0.889 0.778 CA 1.037 8 residues pruned to eliminate duplicates Z: 10 13.401 1.836 0.595 0.840 1.000 0.778 CA 1.139 10 residues pruned to eliminate duplicates Z: 8 4.582 1.491 0.291 0.463 0.857 0.714 N 1.090 Z: 6 5.395 1.604 0.321 0.645 0.800 0.600 N 1.243 5 residues pruned to eliminate duplicates Z: 19 14.127 2.078 0.513 0.438 0.833 0.444 CB 1.355 19 residues pruned to eliminate duplicates Z: 9 2.758 1.550 0.572 0.257 0.500 0.375 CB 1.058 9 residues pruned to eliminate duplicates Z: 8 12.999 2.138 0.409 0.863 1.000 0.429 CB 1.196 8 residues pruned to eliminate duplicates Z: 10 11.090 1.796 0.602 0.820 1.000 0.556 CA 0.973 10 residues pruned to eliminate duplicates Z: 10 14.411 1.984 0.851 0.505 1.000 0.778 CB 1.302 10 residues pruned to eliminate duplicates Z: 8 8.171 1.644 0.566 0.636 1.000 0.714 CB 1.056 7 residues pruned to eliminate duplicates Z: 9 10.894 1.850 0.688 0.760 1.000 0.500 CA 0.979 9 residues pruned to eliminate duplicates Z: 11 9.177 1.826 0.818 0.490 0.900 0.600 CB 0.981 11 residues pruned to eliminate duplicates Z: 14 11.869 1.756 0.339 0.809 0.923 0.692 CA 1.159 14 residues pruned to eliminate duplicates Z: 8 4.532 1.411 0.142 0.578 1.000 0.714 CB 0.986 6 residues pruned to eliminate duplicates Z: 9 5.908 1.654 -0.054 0.712 0.875 0.750 N 1.259 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 11.462 1.958 0.285 0.670 1.000 1.000 N 1.741 6 residues pruned to eliminate duplicates Z: 11 14.167 1.950 0.458 0.738 1.000 0.600 CA 1.273 11 residues pruned to eliminate duplicates Z: 22 26.434 2.047 0.800 0.665 0.905 0.619 CA 1.486 22 residues pruned to eliminate duplicates Z: 10 14.504 1.897 0.731 0.804 1.000 0.556 CA 1.129 10 residues pruned to eliminate duplicates Z: 22 20.855 1.987 0.551 0.605 0.905 0.619 CA 1.478 22 residues pruned to eliminate duplicates Z: 21 21.387 2.007 0.663 0.573 0.900 0.550 CA 1.483 21 residues pruned to eliminate duplicates Z: 23 24.496 2.038 0.801 0.594 0.909 0.500 CA 1.431 23 residues pruned to eliminate duplicates Z: 23 25.182 2.026 0.805 0.630 0.909 0.636 CA 1.430 23 residues pruned to eliminate duplicates Z: 23 26.521 2.042 0.826 0.635 0.909 0.682 CA 1.469 23 residues pruned to eliminate duplicates Z: 10 14.302 1.888 0.812 0.836 1.000 0.778 CA 1.043 10 residues pruned to eliminate duplicates Z: 13 18.593 1.977 0.618 0.833 0.917 0.667 CA 1.373 14 residues pruned to eliminate duplicates Z: 12 18.729 1.872 0.661 0.911 1.000 0.818 CA 1.287 12 residues pruned to eliminate duplicates Z: 11 11.138 1.773 0.490 0.685 0.900 0.600 CB 1.250 11 residues pruned to eliminate duplicates Z: 12 23.254 1.879 0.963 0.925 1.000 0.636 CA 1.334 12 residues pruned to eliminate duplicates Z: 12 18.769 1.999 0.709 0.900 0.818 0.727 CB 1.446 12 residues pruned to eliminate duplicates Z: 16 15.551 1.857 0.599 0.676 0.867 0.600 CB 1.327 16 residues pruned to eliminate duplicates Z: 11 20.802 1.996 0.953 0.825 1.000 0.500 CA 1.274 11 residues pruned to eliminate duplicates Z: 36 27.709 2.073 0.688 0.550 0.914 0.571 CB 1.395 36 residues pruned to eliminate duplicates Z: 41 35.120 2.047 0.836 0.546 0.925 0.550 CB 1.526 41 residues pruned to eliminate duplicates Z: 13 21.480 2.010 0.740 0.839 0.917 0.417 CA 1.444 13 residues pruned to eliminate duplicates Z: 13 16.722 1.828 0.925 0.765 0.917 0.417 CB 1.183 13 residues pruned to eliminate duplicates Z: 51 36.398 2.158 0.775 0.502 0.880 0.580 CB 1.524 25 residues pruned to eliminate duplicates Z: 6 10.234 1.627 1.088 0.652 1.000 0.400 CA 1.169 5 residues pruned to eliminate duplicates Z: 6 2.052 1.716 0.644 0.195 0.400 0.200 CA 1.170 4 residues pruned to eliminate duplicates Z: 8 7.358 1.563 0.722 0.570 0.857 0.429 CB 1.126 8 residues pruned to eliminate duplicates Z: 29 22.483 2.036 0.579 0.557 0.893 0.571 CB 1.401 29 residues pruned to eliminate duplicates Z: 30 26.059 2.079 0.601 0.559 0.966 0.655 CB 1.421 30 residues pruned to eliminate duplicates Z: 31 24.257 2.035 0.532 0.547 0.933 0.633 CB 1.454 31 residues pruned to eliminate duplicates Z: 27 29.915 2.135 0.642 0.590 1.000 0.769 CB 1.536 27 residues pruned to eliminate duplicates Z: 56 36.438 2.057 0.693 0.530 0.945 0.673 CB 1.450 56 residues pruned to eliminate duplicates Z: 26 23.595 2.152 0.436 0.585 1.000 0.760 CB 1.407 26 residues pruned to eliminate duplicates Z: 43 34.529 2.128 0.699 0.530 0.929 0.667 CB 1.540 43 residues pruned to eliminate duplicates Z: 30 25.785 2.059 0.697 0.544 0.897 0.690 CB 1.465 30 residues pruned to eliminate duplicates Z: 18 26.949 2.221 0.869 0.560 0.941 0.824 CB 1.578 18 residues pruned to eliminate duplicates Z: 33 31.700 2.116 0.751 0.550 0.969 0.688 CB 1.486 33 residues pruned to eliminate duplicates Z: 64 45.313 2.137 0.724 0.583 0.968 0.587 CB 1.478 64 residues pruned to eliminate duplicates Z: 19 27.606 2.172 0.986 0.582 1.000 0.722 CB 1.394 19 residues pruned to eliminate duplicates Z: 25 29.382 2.168 0.880 0.574 0.958 0.833 CB 1.430 25 residues pruned to eliminate duplicates Z: 48 28.978 2.096 0.597 0.509 0.830 0.660 CB 1.508 20 residues pruned to eliminate duplicates Z: 14 15.289 2.092 0.718 0.735 0.923 0.769 CB 1.035 14 residues pruned to eliminate duplicates Z: 42 35.733 2.162 0.685 0.554 0.951 0.634 CB 1.528 46 residues pruned to eliminate duplicates Z: 6 4.040 1.414 0.904 0.374 0.800 0.800 O 0.960 6 residues pruned to eliminate duplicates Z: 29 25.366 2.072 0.587 0.579 0.929 0.643 CB 1.456 29 residues pruned to eliminate duplicates Z: 42 27.043 2.170 0.634 0.471 0.829 0.659 CB 1.479 42 residues pruned to eliminate duplicates Z: 27 26.527 2.151 0.561 0.607 0.962 0.615 CB 1.456 26 residues pruned to eliminate duplicates Z: 6 3.910 1.688 0.699 0.425 0.600 0.400 N 1.099 Z: 7 3.190 1.467 0.834 0.222 0.667 0.667 N 1.005 Z: 6 7.382 1.901 1.178 0.367 0.800 0.600 CB 1.150 6 residues pruned to eliminate duplicates Z: 35 27.513 2.105 0.818 0.488 0.853 0.647 CB 1.463 35 residues pruned to eliminate duplicates Z: 48 32.281 2.062 0.620 0.560 0.915 0.511 CB 1.454 48 residues pruned to eliminate duplicates Z: 38 32.051 2.111 0.838 0.561 0.919 0.486 CB 1.393 38 residues pruned to eliminate duplicates Z: 37 26.002 2.065 0.737 0.463 0.861 0.444 CB 1.456 37 residues pruned to eliminate duplicates Z: 54 29.998 2.075 0.645 0.441 0.887 0.623 CB 1.446 41 residues pruned to eliminate duplicates Z: 6 3.795 2.153 0.039 0.346 0.800 0.400 CB 1.122 6 residues pruned to eliminate duplicates Z: 24 18.212 2.109 0.447 0.446 0.870 0.696 CB 1.512 24 residues pruned to eliminate duplicates Z: 27 29.607 2.196 0.786 0.495 0.923 0.577 CB 1.611 29 residues pruned to eliminate duplicates Z: 6 4.198 1.551 1.037 0.157 0.800 0.400 N 1.131 Z: 7 6.053 1.531 0.770 0.427 1.000 0.500 CA 0.984 109 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 23 D: 13 E: 50 F: 11 CC for partial structure against native data = 37.36 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.460, Connect. = 0.713 for dens.mod. cycle 1 = 0.300, Contrast = 0.532, Connect. = 0.741 for dens.mod. cycle 2 = 0.300, Contrast = 0.629, Connect. = 0.774 for dens.mod. cycle 3 = 0.300, Contrast = 0.636, Connect. = 0.777 for dens.mod. cycle 4 = 0.300, Contrast = 0.645, Connect. = 0.778 for dens.mod. cycle 5 = 0.300, Contrast = 0.648, Connect. = 0.779 for dens.mod. cycle 6 = 0.300, Contrast = 0.652, Connect. = 0.780 for dens.mod. cycle 7 = 0.300, Contrast = 0.654, Connect. = 0.782 for dens.mod. cycle 8 = 0.300, Contrast = 0.655, Connect. = 0.783 for dens.mod. cycle 9 = 0.300, Contrast = 0.655, Connect. = 0.783 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 594 peaks > 0.5 sigma used to seed fragment search Space for about 161 unique residues taking solvent into account 128 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 14.577 2.172 0.333 0.896 1.000 1.000 CB 1.203 B: 10 17.418 2.191 0.535 0.902 1.000 1.000 CB 1.231 10 residues pruned to eliminate duplicates C: 9 14.042 2.164 0.240 0.908 1.000 1.000 CB 1.314 9 residues pruned to eliminate duplicates D: 24 24.226 1.957 0.736 0.646 0.913 0.652 CA 1.421 E: 6 6.045 1.886 0.395 0.727 1.000 0.800 CB 0.838 F: 23 21.481 2.036 0.667 0.532 0.909 0.591 CB 1.439 G: 10 12.122 2.153 0.244 0.839 1.000 0.889 CB 1.127 10 residues pruned to eliminate duplicates H: 16 18.276 2.118 0.653 0.444 0.933 0.600 CA 1.529 16 residues pruned to eliminate duplicates I: 10 7.554 1.723 0.519 0.561 0.889 0.667 CB 1.020 J: 11 23.334 2.007 0.942 0.902 1.000 0.600 CB 1.351 K: 23 23.981 2.035 0.703 0.675 0.909 0.727 CA 1.381 23 residues pruned to eliminate duplicates L: 11 20.857 1.978 0.718 0.902 1.000 0.700 CA 1.385 11 residues pruned to eliminate duplicates M: 10 13.365 2.127 0.182 0.877 1.000 0.889 CB 1.287 10 residues pruned to eliminate duplicates N: 25 18.338 1.854 0.648 0.587 0.875 0.625 CA 1.288 25 residues pruned to eliminate duplicates O: 10 10.972 1.846 0.983 0.552 0.778 0.444 CA 1.221 P: 6 9.280 1.842 0.267 0.779 1.000 0.800 CB 1.390 Q: 9 3.310 1.639 0.591 0.177 0.625 0.250 CB 1.061 9 residues pruned to eliminate duplicates R: 11 13.889 2.123 0.421 0.859 1.000 0.700 CB 1.072 11 residues pruned to eliminate duplicates S: 27 24.779 2.083 0.786 0.489 0.885 0.538 CB 1.494 24 residues pruned to eliminate duplicates T: 13 11.551 1.824 0.596 0.532 0.833 0.500 CB 1.331 15 residues pruned to eliminate duplicates U: 9 8.008 1.809 0.289 0.551 0.875 0.625 CB 1.320 9 residues pruned to eliminate duplicates V: 9 15.411 1.779 1.021 0.656 0.875 0.750 CB 1.499 9 residues pruned to eliminate duplicates W: 11 7.966 1.632 0.447 0.469 0.900 0.700 C 1.223 X: 18 24.251 2.200 0.824 0.581 1.000 0.824 CB 1.356 10 residues pruned to eliminate duplicates Y: 11 13.405 2.065 0.679 0.513 0.800 0.500 CB 1.510 11 residues pruned to eliminate duplicates Z: 22 13.802 1.957 0.369 0.435 0.810 0.429 CB 1.485 22 residues pruned to eliminate duplicates Z: 10 8.536 1.740 0.318 0.621 1.000 0.667 CB 1.107 10 residues pruned to eliminate duplicates Z: 20 22.665 2.082 0.646 0.582 1.000 0.737 CB 1.403 19 residues pruned to eliminate duplicates Z: 17 15.095 2.047 0.558 0.488 0.875 0.625 CB 1.369 17 residues pruned to eliminate duplicates Z: 8 8.133 1.728 0.388 0.542 1.000 0.714 CB 1.230 Z: 10 4.203 1.514 0.123 0.461 0.889 0.556 CA 0.965 10 residues pruned to eliminate duplicates Z: 7 9.018 1.728 0.362 0.651 1.000 0.667 N 1.359 7 residues pruned to eliminate duplicates Z: 18 19.249 2.003 0.810 0.436 0.824 0.588 CB 1.670 22 residues pruned to eliminate duplicates Z: 23 21.226 2.007 0.657 0.625 0.864 0.500 CA 1.401 23 residues pruned to eliminate duplicates Z: 13 10.188 1.896 0.527 0.494 0.833 0.583 CB 1.225 13 residues pruned to eliminate duplicates Z: 9 14.864 2.207 0.240 0.911 1.000 0.875 CB 1.361 9 residues pruned to eliminate duplicates Z: 10 9.830 1.712 0.599 0.623 0.889 0.667 CB 1.199 10 residues pruned to eliminate duplicates Z: 9 11.936 1.828 0.633 0.870 1.000 1.000 CA 1.032 9 residues pruned to eliminate duplicates Z: 11 17.625 2.004 0.962 0.800 0.900 0.500 CB 1.212 11 residues pruned to eliminate duplicates Z: 7 8.187 1.763 0.514 0.685 0.833 0.667 CB 1.268 7 residues pruned to eliminate duplicates Z: 8 14.014 2.019 1.150 0.750 0.857 0.714 CA 1.139 9 residues pruned to eliminate duplicates Z: 10 4.283 1.697 0.035 0.430 0.667 0.222 N 1.310 Z: 10 13.682 2.154 0.308 0.882 1.000 0.889 CB 1.171 10 residues pruned to eliminate duplicates Z: 11 20.201 1.957 0.901 0.912 0.900 0.700 CB 1.351 11 residues pruned to eliminate duplicates Z: 9 16.243 2.165 0.378 0.893 1.000 0.500 CB 1.382 9 residues pruned to eliminate duplicates Z: 8 3.996 1.766 -0.222 0.609 0.714 0.571 N 1.387 Z: 9 11.724 1.776 0.772 0.859 0.875 0.750 CA 1.108 9 residues pruned to eliminate duplicates Z: 45 32.004 1.984 0.737 0.589 0.932 0.659 CB 1.379 45 residues pruned to eliminate duplicates Z: 11 13.379 1.830 0.646 0.899 0.900 0.800 CA 1.115 11 residues pruned to eliminate duplicates Z: 6 10.675 1.727 0.865 0.632 1.000 0.600 O 1.309 Z: 8 6.154 1.542 0.419 0.665 0.714 0.714 CA 1.277 8 residues pruned to eliminate duplicates Z: 12 17.832 1.774 0.609 0.918 1.000 0.455 CB 1.328 12 residues pruned to eliminate duplicates Z: 11 16.631 1.815 0.669 0.912 1.000 0.900 CA 1.230 10 residues pruned to eliminate duplicates Z: 6 4.318 1.926 0.038 0.445 0.800 0.400 C 1.278 6 residues pruned to eliminate duplicates Z: 11 8.186 1.794 0.741 0.502 0.800 0.500 CA 1.034 11 residues pruned to eliminate duplicates Z: 25 12.152 1.720 0.370 0.453 0.958 0.542 CB 1.153 25 residues pruned to eliminate duplicates Z: 25 17.748 2.034 0.762 0.455 0.792 0.625 CB 1.338 25 residues pruned to eliminate duplicates Z: 45 30.984 2.080 0.754 0.481 0.909 0.636 CB 1.436 45 residues pruned to eliminate duplicates Z: 29 17.751 2.068 0.564 0.336 0.821 0.536 CB 1.511 29 residues pruned to eliminate duplicates Z: 6 6.024 1.768 -0.017 0.773 1.000 0.800 CA 1.219 6 residues pruned to eliminate duplicates Z: 11 17.449 2.102 0.552 0.863 0.900 0.900 CB 1.379 11 residues pruned to eliminate duplicates Z: 13 17.389 2.029 0.641 0.702 1.000 0.917 CB 1.254 13 residues pruned to eliminate duplicates Z: 7 5.929 1.723 0.695 0.483 0.667 0.500 CB 1.264 7 residues pruned to eliminate duplicates Z: 32 20.980 2.056 0.685 0.433 0.806 0.516 CB 1.445 32 residues pruned to eliminate duplicates Z: 8 12.184 1.921 0.614 0.844 1.000 0.714 CA 1.105 8 residues pruned to eliminate duplicates Z: 8 17.266 1.905 0.875 0.878 1.000 0.857 CA 1.325 8 residues pruned to eliminate duplicates Z: 13 18.576 2.036 0.856 0.575 0.833 0.833 CB 1.584 11 residues pruned to eliminate duplicates Z: 23 22.565 1.953 0.748 0.681 0.864 0.591 CA 1.382 24 residues pruned to eliminate duplicates Z: 11 20.214 1.966 0.728 0.902 1.000 0.800 CA 1.342 11 residues pruned to eliminate duplicates Z: 8 5.014 1.488 0.267 0.551 0.857 0.857 O 1.116 6 residues pruned to eliminate duplicates Z: 9 13.832 1.884 0.524 0.878 1.000 0.875 CA 1.237 9 residues pruned to eliminate duplicates Z: 8 8.469 1.775 0.519 0.768 1.000 0.857 CB 0.936 8 residues pruned to eliminate duplicates Z: 23 22.378 2.063 0.589 0.549 0.955 0.545 CB 1.452 23 residues pruned to eliminate duplicates Z: 6 4.369 1.532 -0.046 0.636 1.000 0.800 C 1.176 Z: 8 10.883 1.794 0.515 0.820 1.000 0.714 CB 1.147 8 residues pruned to eliminate duplicates Z: 10 11.935 2.037 0.738 0.461 1.000 0.778 CB 1.170 10 residues pruned to eliminate duplicates Z: 9 8.881 1.475 0.771 0.564 1.000 0.375 CB 1.129 9 residues pruned to eliminate duplicates Z: 38 33.459 2.199 0.822 0.548 0.865 0.784 CB 1.515 38 residues pruned to eliminate duplicates 6 1.119 1.376 -0.020 0.145 0.600 0.400 N 0.958 ? Z: 30 18.964 1.948 0.862 0.385 0.862 0.448 CB 1.273 30 residues pruned to eliminate duplicates Z: 8 3.063 1.713 0.322 0.540 0.714 0.714 CB 0.688 8 residues pruned to eliminate duplicates Z: 12 17.069 1.831 0.774 0.855 0.909 0.545 CB 1.287 12 residues pruned to eliminate duplicates Z: 6 2.649 1.408 -0.216 0.625 0.800 0.600 CB 1.192 5 residues pruned to eliminate duplicates Z: 19 21.890 2.112 0.715 0.562 0.944 0.722 CB 1.419 19 residues pruned to eliminate duplicates Z: 16 5.744 1.612 0.325 0.363 0.800 0.467 CB 1.006 8 residues pruned to eliminate duplicates Z: 7 3.439 1.580 -0.095 0.412 0.833 0.333 N 1.292 7 1.904 1.422 0.095 0.399 0.667 0.500 CB 0.833 ? Z: 31 21.745 2.038 0.649 0.438 0.867 0.533 CB 1.454 31 residues pruned to eliminate duplicates Z: 40 26.684 2.037 0.647 0.498 0.872 0.590 CB 1.463 19 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 6.156 1.739 0.119 0.635 0.833 0.833 CB 1.365 7 residues pruned to eliminate duplicates Z: 11 5.380 1.587 0.036 0.430 0.900 0.300 CB 1.236 11 residues pruned to eliminate duplicates Z: 7 9.499 1.766 0.813 0.669 0.833 0.667 CB 1.243 8 residues pruned to eliminate duplicates Z: 6 4.169 1.472 0.042 0.480 1.000 0.800 N 1.241 4 residues pruned to eliminate duplicates Z: 7 5.831 1.519 0.638 0.345 1.000 0.833 CA 1.133 7 residues pruned to eliminate duplicates Z: 9 15.239 1.930 1.273 0.696 0.750 0.750 CA 1.370 9 residues pruned to eliminate duplicates Z: 25 23.391 1.973 0.688 0.637 0.917 0.750 CA 1.375 25 residues pruned to eliminate duplicates Z: 23 25.852 2.031 0.769 0.687 0.909 0.727 CA 1.421 23 residues pruned to eliminate duplicates Z: 11 10.332 1.814 0.568 0.725 0.900 0.500 CA 1.042 11 residues pruned to eliminate duplicates Z: 18 14.162 1.946 0.594 0.528 0.882 0.529 CA 1.221 18 residues pruned to eliminate duplicates Z: 23 19.531 1.993 0.579 0.552 0.909 0.682 CA 1.382 23 residues pruned to eliminate duplicates Z: 10 13.354 1.851 0.644 0.855 1.000 0.556 CA 1.079 10 residues pruned to eliminate duplicates Z: 23 24.687 2.016 0.854 0.646 0.909 0.636 CA 1.352 23 residues pruned to eliminate duplicates Z: 18 17.490 1.983 0.537 0.612 1.000 0.529 CA 1.251 18 residues pruned to eliminate duplicates Z: 24 23.241 1.961 0.743 0.608 0.913 0.739 CA 1.401 24 residues pruned to eliminate duplicates Z: 11 16.013 1.849 0.635 0.755 1.000 0.500 CB 1.335 11 residues pruned to eliminate duplicates Z: 24 22.908 2.002 0.775 0.604 0.870 0.696 CA 1.401 24 residues pruned to eliminate duplicates Z: 40 31.207 2.008 0.739 0.587 0.897 0.615 CB 1.467 26 residues pruned to eliminate duplicates Z: 12 20.201 1.871 0.829 0.900 1.000 0.545 CA 1.271 12 residues pruned to eliminate duplicates Z: 14 16.534 1.847 0.604 0.771 0.923 0.692 CA 1.319 14 residues pruned to eliminate duplicates Z: 12 19.095 1.932 0.753 0.822 0.909 0.636 CA 1.415 12 residues pruned to eliminate duplicates Z: 14 14.706 1.813 0.590 0.778 0.846 0.615 CB 1.308 14 residues pruned to eliminate duplicates Z: 47 31.018 2.027 0.873 0.566 0.870 0.652 CB 1.299 47 residues pruned to eliminate duplicates Z: 12 22.440 1.877 1.154 0.912 1.000 0.455 CB 1.185 12 residues pruned to eliminate duplicates Z: 13 17.166 1.793 1.022 0.777 0.833 0.500 CA 1.284 14 residues pruned to eliminate duplicates Z: 12 23.594 1.868 1.100 0.923 1.000 0.636 CB 1.274 12 residues pruned to eliminate duplicates Z: 40 28.076 2.051 0.888 0.521 0.846 0.462 CB 1.344 40 residues pruned to eliminate duplicates Z: 11 22.178 1.855 1.166 0.917 1.000 0.700 CA 1.232 11 residues pruned to eliminate duplicates Z: 24 20.976 2.103 0.715 0.511 0.870 0.565 CB 1.379 24 residues pruned to eliminate duplicates Z: 52 34.155 2.085 0.718 0.511 0.961 0.686 CB 1.374 48 residues pruned to eliminate duplicates Z: 6 4.977 1.575 0.374 0.414 1.000 0.400 CA 1.124 6 residues pruned to eliminate duplicates Z: 10 6.666 1.772 0.467 0.526 0.778 0.556 CB 1.071 10 residues pruned to eliminate duplicates Z: 39 29.883 2.076 0.793 0.465 0.895 0.553 CB 1.508 39 residues pruned to eliminate duplicates Z: 23 19.141 2.068 0.614 0.504 0.864 0.500 CB 1.411 23 residues pruned to eliminate duplicates Z: 30 22.627 2.006 0.696 0.502 0.897 0.655 CB 1.375 30 residues pruned to eliminate duplicates Z: 54 31.062 2.035 0.700 0.510 0.868 0.660 CB 1.408 54 residues pruned to eliminate duplicates Z: 27 25.530 2.078 0.639 0.611 0.962 0.692 CB 1.377 27 residues pruned to eliminate duplicates Z: 31 26.032 2.102 0.775 0.548 0.867 0.700 CB 1.403 31 residues pruned to eliminate duplicates Z: 20 26.600 2.131 0.826 0.591 1.000 0.842 CB 1.437 20 residues pruned to eliminate duplicates Z: 19 18.417 2.169 0.553 0.507 0.944 0.722 CB 1.355 20 residues pruned to eliminate duplicates Z: 11 14.445 2.040 0.522 0.798 0.900 0.700 CB 1.258 11 residues pruned to eliminate duplicates Z: 26 25.796 2.103 0.838 0.579 0.960 0.720 CB 1.288 26 residues pruned to eliminate duplicates Z: 12 17.465 1.898 1.080 0.800 1.000 0.273 CB 1.026 12 residues pruned to eliminate duplicates Z: 18 26.477 2.187 0.842 0.616 1.000 0.765 CB 1.428 18 residues pruned to eliminate duplicates Z: 17 27.871 2.228 0.871 0.615 1.000 0.938 CB 1.499 17 residues pruned to eliminate duplicates Z: 19 20.326 2.145 0.656 0.571 0.944 0.778 CB 1.335 19 residues pruned to eliminate duplicates Z: 57 32.698 2.089 0.780 0.498 0.857 0.625 CB 1.373 58 residues pruned to eliminate duplicates Z: 6 6.673 2.049 0.366 0.290 1.000 0.200 CA 1.350 6 residues pruned to eliminate duplicates Z: 22 21.029 2.061 0.544 0.581 0.952 0.762 CB 1.401 22 residues pruned to eliminate duplicates Z: 19 27.484 2.186 0.769 0.611 1.000 0.778 CB 1.508 19 residues pruned to eliminate duplicates Z: 27 23.900 2.099 0.531 0.587 0.885 0.692 CB 1.517 25 residues pruned to eliminate duplicates Z: 6 4.252 1.507 1.155 0.433 0.800 0.800 CB 0.784 Z: 6 2.863 1.302 0.629 0.349 1.000 0.600 C 0.711 5 residues pruned to eliminate duplicates Z: 7 7.923 1.915 0.739 0.387 0.833 0.500 CB 1.314 7 residues pruned to eliminate duplicates Z: 37 23.697 2.063 0.664 0.453 0.917 0.500 CB 1.316 44 residues pruned to eliminate duplicates Z: 55 33.382 2.060 0.751 0.462 0.907 0.630 CB 1.443 33 residues pruned to eliminate duplicates Z: 7 4.437 1.839 0.333 0.483 0.833 0.667 CB 0.902 7 residues pruned to eliminate duplicates Z: 50 35.783 2.153 0.763 0.512 0.918 0.612 CB 1.450 50 residues pruned to eliminate duplicates Z: 27 24.195 2.088 0.793 0.417 0.885 0.654 CA 1.562 27 residues pruned to eliminate duplicates Z: 52 26.964 2.064 0.658 0.465 0.824 0.608 CB 1.388 52 residues pruned to eliminate duplicates Z: 50 31.137 2.121 0.708 0.499 0.898 0.694 CB 1.369 41 residues pruned to eliminate duplicates Z: 7 3.709 1.621 0.266 0.383 0.667 0.500 CA 1.253 Z: 6 3.522 1.561 0.679 0.179 0.800 0.600 CA 1.107 5 residues pruned to eliminate duplicates Z: 6 5.529 1.476 0.984 0.455 0.800 0.200 CB 1.105 6 residues pruned to eliminate duplicates Z: 38 26.593 2.053 0.756 0.451 0.838 0.514 CB 1.522 46 residues pruned to eliminate duplicates Z: 9 8.180 1.805 0.338 0.573 1.000 0.875 CB 1.116 9 residues pruned to eliminate duplicates Z: 8 7.414 1.673 0.488 0.530 0.857 0.571 CA 1.276 8 residues pruned to eliminate duplicates Z: 17 9.380 1.724 0.403 0.483 0.875 0.688 CB 1.128 10 residues pruned to eliminate duplicates 99 residues left after pruning, divided into chains as follows: A: 24 B: 12 C: 50 D: 13 CC for partial structure against native data = 34.81 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 3 used as input for final density modification = 0.300, Contrast = 0.452, Connect. = 0.709 for dens.mod. cycle 1 = 0.300, Contrast = 0.525, Connect. = 0.739 for dens.mod. cycle 2 = 0.300, Contrast = 0.629, Connect. = 0.774 for dens.mod. cycle 3 = 0.300, Contrast = 0.635, Connect. = 0.777 for dens.mod. cycle 4 = 0.300, Contrast = 0.644, Connect. = 0.778 for dens.mod. cycle 5 = 0.300, Contrast = 0.648, Connect. = 0.781 for dens.mod. cycle 6 = 0.300, Contrast = 0.653, Connect. = 0.781 for dens.mod. cycle 7 = 0.300, Contrast = 0.654, Connect. = 0.783 for dens.mod. cycle 8 = 0.300, Contrast = 0.657, Connect. = 0.783 for dens.mod. cycle 9 = 0.300, Contrast = 0.657, Connect. = 0.784 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 4.45 - 3.50 - 3.04 - 2.75 - 2.54 - 2.39 - 2.27 - 2.16 - 2.08 - 2.01 0.584 0.616 0.606 0.625 0.652 0.637 0.619 0.597 0.550 0.489 0.691 0.732 0.736 0.758 0.803 0.786 0.753 0.724 0.667 0.610 N 1056 1056 1053 1063 1088 1049 1028 1144 1007 1002 Estimated mean FOM = 0.598 Pseudo-free CC = 62.10 % Best trace (cycle 3 with CC 37.36%) was saved as ./2hhz-2.0-parrot-hancs/2hhz-2.0-parrot-hancs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.2 - Setup, data input and phasing 0.8 - FFTs and peak-searches 2.9 - Sphere of influence 0.1 - Rest of density modification 0.0 - Alpha-helix search 222.2 - Tripeptide search 1603.6 - Chain tracing 0.0 - NCS analysis 2.9 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 17:08:04 Total time: 1832.83 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 30.69 Used memory is bytes: 14450024