null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 22:01:42 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: ./2b8m-1.7-parrot-noncs/2b8m-1.7-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2b8m-1.7-parrot-noncs/2b8m-1.7-parrot-noncs.ins Phases from ./2b8m-1.7-parrot-noncs/2b8m-1.7-parrot-noncs.phi Native data from ./2b8m-1.7-parrot-noncs/2b8m-1.7-parrot-noncs.hkl Listing output to ./2b8m-1.7-parrot-noncs/2b8m-1.7-parrot-noncs.lst Phases output to ./2b8m-1.7-parrot-noncs/2b8m-1.7-parrot-noncs.phs Poly-Ala trace output to ./2b8m-1.7-parrot-noncs/2b8m-1.7-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 31 2 1 Allowed origin shift code: 10 12901 Reflections read from file ./2b8m-1.7-parrot-noncs/2b8m-1.7-parrot-noncs.phi 12901 Reflections read from file ./2b8m-1.7-parrot-noncs/2b8m-1.7-parrot-noncs.hkl 12901 Unique data, highest resolution = 1.700 Angstroms Anisotropic scaling: intensities multiplied by 0.000065h^2 +0.000065k^2 -0.000020l^2 +0.000000kl +0.000000hl +0.000065hk 81 Reflections with d > 1.900 and 0 in range 1.900 > d > 1.700 added Density sharpening factor set to 1.20 Fourier grid = 128 x 128 x 24 0.000 <= z <= 0.167 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.578 ** -f missing ?? ** = 0.265, Contrast = 0.044, Connect. = 0.551 for dens.mod. cycle 1 = 0.287, Contrast = 0.185, Connect. = 0.615 for dens.mod. cycle 2 = 0.300, Contrast = 0.360, Connect. = 0.720 for dens.mod. cycle 3 = 0.300, Contrast = 0.435, Connect. = 0.755 for dens.mod. cycle 4 = 0.300, Contrast = 0.480, Connect. = 0.775 for dens.mod. cycle 5 = 0.300, Contrast = 0.503, Connect. = 0.784 for dens.mod. cycle 6 = 0.300, Contrast = 0.519, Connect. = 0.791 for dens.mod. cycle 7 = 0.300, Contrast = 0.531, Connect. = 0.796 for dens.mod. cycle 8 = 0.300, Contrast = 0.539, Connect. = 0.799 for dens.mod. cycle 9 = 0.300, Contrast = 0.547, Connect. = 0.800 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 727 peaks > 0.5 sigma used to seed fragment search Space for about 125 unique residues taking solvent into account 145 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 28 14.782 1.911 0.485 0.351 0.815 0.481 CB 1.447 B: 14 26.875 2.039 1.094 0.595 1.000 1.000 CB 1.594 C: 30 35.643 2.162 0.837 0.569 0.966 0.586 CB 1.615 14 residues pruned to eliminate duplicates D: 43 21.438 1.946 0.681 0.426 0.857 0.595 CB 1.274 70 residues pruned to eliminate duplicates E: 21 19.913 2.058 0.583 0.447 0.900 0.650 CB 1.603 21 residues pruned to eliminate duplicates F: 20 11.749 1.862 0.670 0.374 0.895 0.316 CB 1.109 G: 21 14.240 2.020 0.527 0.400 0.900 0.600 CB 1.275 H: 31 31.837 2.055 0.805 0.484 0.967 0.600 CB 1.648 30 residues pruned to eliminate duplicates I: 13 15.589 2.054 0.799 0.540 0.833 0.583 CB 1.405 14 residues pruned to eliminate duplicates J: 30 18.596 2.048 0.407 0.405 0.828 0.552 CB 1.601 13 residues pruned to eliminate duplicates K: 30 34.817 2.092 0.973 0.543 0.931 0.621 CA 1.613 30 residues pruned to eliminate duplicates L: 21 16.675 2.080 0.819 0.444 0.850 0.650 CB 1.228 7 residues pruned to eliminate duplicates M: 7 6.367 2.000 0.391 0.393 0.833 0.667 CB 1.256 7 residues pruned to eliminate duplicates N: 14 14.826 1.965 0.779 0.503 0.846 0.769 CA 1.386 5 residues pruned to eliminate duplicates O: 57 38.972 2.063 0.817 0.477 0.929 0.696 CB 1.531 62 residues pruned to eliminate duplicates P: 30 32.280 2.073 0.874 0.478 1.000 0.621 CB 1.578 30 residues pruned to eliminate duplicates Q: 25 20.214 2.035 0.867 0.446 0.875 0.625 CB 1.312 25 residues pruned to eliminate duplicates R: 14 20.913 2.035 1.084 0.528 0.923 0.615 CB 1.441 16 residues pruned to eliminate duplicates S: 31 34.086 2.089 0.814 0.556 0.967 0.667 CA 1.609 31 residues pruned to eliminate duplicates T: 15 15.827 1.978 0.838 0.496 0.857 0.714 CB 1.364 15 residues pruned to eliminate duplicates U: 19 17.719 1.844 0.930 0.485 0.889 0.389 CB 1.340 19 residues pruned to eliminate duplicates V: 23 15.205 1.969 0.487 0.309 0.909 0.500 CA 1.506 23 residues pruned to eliminate duplicates W: 9 16.199 2.051 1.025 0.526 0.875 0.750 CB 1.536 9 residues pruned to eliminate duplicates X: 9 16.906 1.946 0.959 0.524 1.000 0.625 CB 1.531 9 residues pruned to eliminate duplicates Y: 21 18.633 2.098 0.714 0.388 0.950 0.600 CB 1.373 21 residues pruned to eliminate duplicates Z: 30 32.235 2.120 0.870 0.544 0.931 0.690 CB 1.554 30 residues pruned to eliminate duplicates Z: 31 26.629 2.108 0.923 0.453 0.933 0.567 CB 1.349 33 residues pruned to eliminate duplicates Z: 27 19.952 1.995 0.665 0.449 0.846 0.577 CB 1.466 27 residues pruned to eliminate duplicates Z: 13 15.557 1.978 0.699 0.444 1.000 0.333 CB 1.417 13 residues pruned to eliminate duplicates Z: 21 20.288 2.072 0.702 0.515 0.800 0.550 CB 1.584 21 residues pruned to eliminate duplicates Z: 29 17.864 1.975 0.681 0.362 0.786 0.536 CB 1.501 29 residues pruned to eliminate duplicates Z: 17 13.905 2.096 0.431 0.460 0.812 0.562 CB 1.485 17 residues pruned to eliminate duplicates Z: 30 34.916 2.117 0.837 0.521 0.966 0.655 CB 1.691 31 residues pruned to eliminate duplicates Z: 76 40.686 2.051 0.834 0.478 0.840 0.667 CB 1.521 44 residues pruned to eliminate duplicates Z: 44 22.305 1.960 0.486 0.396 0.884 0.535 CB 1.475 44 residues pruned to eliminate duplicates Z: 35 24.778 2.083 0.416 0.456 0.941 0.618 CB 1.601 35 residues pruned to eliminate duplicates Z: 8 17.362 2.038 1.178 0.721 0.857 0.857 C 1.413 8 residues pruned to eliminate duplicates Z: 6 10.424 1.879 1.061 0.678 0.800 0.800 CA 1.278 6 residues pruned to eliminate duplicates Z: 7 11.946 1.889 1.335 0.693 0.833 0.667 CB 1.112 7 residues pruned to eliminate duplicates Z: 9 7.026 1.603 1.006 0.386 0.750 0.375 CB 1.162 9 residues pruned to eliminate duplicates Z: 33 23.505 2.061 0.870 0.463 0.906 0.594 CB 1.235 33 residues pruned to eliminate duplicates Z: 25 22.771 2.007 0.703 0.436 0.875 0.583 CB 1.660 25 residues pruned to eliminate duplicates Z: 29 36.509 2.170 0.927 0.538 0.964 0.714 CB 1.649 29 residues pruned to eliminate duplicates Z: 10 14.780 1.920 0.881 0.582 1.000 0.667 CB 1.261 10 residues pruned to eliminate duplicates Z: 27 15.055 1.928 0.437 0.430 0.808 0.538 CB 1.419 27 residues pruned to eliminate duplicates Z: 22 21.950 1.972 0.711 0.489 0.952 0.619 CB 1.508 22 residues pruned to eliminate duplicates Z: 22 14.621 1.909 0.630 0.420 0.905 0.667 CB 1.232 22 residues pruned to eliminate duplicates Z: 15 13.038 1.721 0.701 0.486 0.857 0.714 CA 1.408 15 residues pruned to eliminate duplicates Z: 34 26.088 2.004 0.794 0.504 0.879 0.576 CB 1.432 34 residues pruned to eliminate duplicates Z: 21 16.056 2.005 0.488 0.384 1.000 0.450 CB 1.362 21 residues pruned to eliminate duplicates Z: 32 24.262 2.045 0.889 0.429 0.903 0.548 CB 1.345 32 residues pruned to eliminate duplicates Z: 16 18.199 2.028 0.921 0.363 0.867 0.533 CB 1.612 16 residues pruned to eliminate duplicates Z: 13 11.069 1.852 0.491 0.512 0.917 0.750 CB 1.247 13 residues pruned to eliminate duplicates Z: 10 11.431 1.884 1.007 0.340 0.778 0.556 CA 1.543 10 residues pruned to eliminate duplicates Z: 7 8.909 1.883 0.590 0.616 0.833 0.667 CB 1.307 7 residues pruned to eliminate duplicates Z: 20 24.104 2.007 0.683 0.543 0.947 0.684 CB 1.656 20 residues pruned to eliminate duplicates Z: 8 18.375 2.176 0.466 0.738 1.000 0.714 CA 1.758 8 residues pruned to eliminate duplicates Z: 15 17.595 1.997 0.689 0.465 0.857 0.500 CA 1.686 15 residues pruned to eliminate duplicates Z: 7 8.965 1.804 0.700 0.522 1.000 0.500 CB 1.168 7 residues pruned to eliminate duplicates Z: 41 27.674 2.093 0.737 0.446 0.875 0.600 CB 1.455 41 residues pruned to eliminate duplicates Z: 16 17.117 1.946 0.591 0.489 0.933 0.667 CB 1.546 16 residues pruned to eliminate duplicates Z: 20 21.312 2.047 0.571 0.535 0.895 0.632 CA 1.641 20 residues pruned to eliminate duplicates Z: 8 11.916 1.723 1.174 0.723 0.857 0.714 CA 1.147 8 residues pruned to eliminate duplicates Z: 39 28.931 2.019 0.638 0.487 0.947 0.553 CB 1.517 39 residues pruned to eliminate duplicates Z: 30 27.036 2.069 0.656 0.555 0.897 0.655 CB 1.549 30 residues pruned to eliminate duplicates Z: 20 18.397 2.014 0.752 0.497 0.895 0.632 CB 1.341 20 residues pruned to eliminate duplicates Z: 8 8.618 1.806 0.724 0.642 0.857 0.714 CB 1.069 8 residues pruned to eliminate duplicates Z: 25 16.287 2.100 0.671 0.343 0.792 0.500 CB 1.419 25 residues pruned to eliminate duplicates Z: 6 7.095 1.675 0.452 0.662 1.000 0.600 CA 1.122 6 residues pruned to eliminate duplicates Z: 26 14.310 1.885 0.585 0.465 0.840 0.520 CB 1.182 26 residues pruned to eliminate duplicates Z: 7 5.323 1.592 0.291 0.411 1.000 0.833 CB 1.161 Z: 17 12.167 1.986 0.647 0.498 0.812 0.562 CB 1.146 17 residues pruned to eliminate duplicates Z: 58 25.040 1.979 0.675 0.385 0.807 0.474 CB 1.401 25 residues pruned to eliminate duplicates Z: 19 13.053 1.925 0.539 0.441 0.889 0.556 CB 1.241 19 residues pruned to eliminate duplicates Z: 15 10.405 1.862 0.621 0.342 0.857 0.571 CA 1.277 15 residues pruned to eliminate duplicates Z: 20 10.416 1.802 0.508 0.430 0.789 0.421 CB 1.197 20 residues pruned to eliminate duplicates Z: 35 27.194 1.994 0.764 0.528 0.941 0.676 CB 1.371 35 residues pruned to eliminate duplicates Z: 15 7.545 1.754 0.707 0.200 0.786 0.429 CB 1.225 15 residues pruned to eliminate duplicates Z: 16 20.242 1.974 0.715 0.643 0.867 0.667 CB 1.559 16 residues pruned to eliminate duplicates Z: 29 13.943 1.893 0.720 0.304 0.750 0.464 CA 1.342 29 residues pruned to eliminate duplicates Z: 7 4.554 1.677 0.943 0.484 1.000 0.500 CB 0.580 Z: 8 13.194 1.809 0.639 0.716 1.000 0.857 C 1.383 8 residues pruned to eliminate duplicates Z: 16 13.367 1.803 0.885 0.378 0.867 0.600 CB 1.335 16 residues pruned to eliminate duplicates Z: 47 29.350 2.049 0.821 0.451 0.848 0.565 CB 1.438 47 residues pruned to eliminate duplicates Z: 32 29.647 2.048 0.840 0.530 0.903 0.677 CB 1.519 32 residues pruned to eliminate duplicates Z: 31 28.251 1.929 0.824 0.491 0.967 0.700 CB 1.531 17 residues pruned to eliminate duplicates Z: 10 6.465 1.400 0.536 0.551 0.889 0.556 CB 1.072 10 residues pruned to eliminate duplicates Z: 15 13.811 2.007 0.512 0.449 1.000 0.786 CB 1.282 15 residues pruned to eliminate duplicates Z: 49 30.132 2.007 0.780 0.454 0.917 0.604 CB 1.391 49 residues pruned to eliminate duplicates Z: 13 9.445 1.650 0.580 0.561 0.833 0.667 CA 1.183 13 residues pruned to eliminate duplicates Z: 22 15.728 1.893 0.663 0.434 0.952 0.667 CB 1.225 22 residues pruned to eliminate duplicates Z: 10 13.122 1.924 0.724 0.520 0.889 0.667 CA 1.454 10 residues pruned to eliminate duplicates Z: 40 33.683 2.087 0.719 0.501 0.949 0.513 CB 1.584 40 residues pruned to eliminate duplicates Z: 19 13.942 1.970 0.719 0.393 0.833 0.389 CB 1.305 19 residues pruned to eliminate duplicates 100 residues left after pruning, divided into chains as follows: A: 23 B: 77 CC for partial structure against native data = 37.20 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.394, Connect. = 0.738 for dens.mod. cycle 1 = 0.300, Contrast = 0.452, Connect. = 0.759 for dens.mod. cycle 2 = 0.300, Contrast = 0.548, Connect. = 0.791 for dens.mod. cycle 3 = 0.300, Contrast = 0.558, Connect. = 0.795 for dens.mod. cycle 4 = 0.300, Contrast = 0.568, Connect. = 0.798 for dens.mod. cycle 5 = 0.300, Contrast = 0.573, Connect. = 0.800 for dens.mod. cycle 6 = 0.300, Contrast = 0.577, Connect. = 0.801 for dens.mod. cycle 7 = 0.300, Contrast = 0.581, Connect. = 0.803 for dens.mod. cycle 8 = 0.300, Contrast = 0.585, Connect. = 0.804 for dens.mod. cycle 9 = 0.300, Contrast = 0.587, Connect. = 0.805 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 746 peaks > 0.5 sigma used to seed fragment search Space for about 125 unique residues taking solvent into account 136 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 34 25.018 2.099 0.686 0.406 0.939 0.636 CB 1.447 B: 29 38.527 2.233 0.812 0.578 1.000 0.714 CA 1.669 C: 27 21.727 2.011 0.622 0.384 0.923 0.577 CA 1.602 27 residues pruned to eliminate duplicates D: 34 21.997 2.071 0.621 0.364 0.909 0.545 CB 1.454 34 residues pruned to eliminate duplicates E: 16 14.869 2.061 0.753 0.392 0.800 0.600 CB 1.489 F: 22 19.031 2.149 0.605 0.383 0.905 0.571 CA 1.508 21 residues pruned to eliminate duplicates G: 56 35.859 2.129 0.665 0.460 0.891 0.600 CA 1.595 46 residues pruned to eliminate duplicates H: 82 45.702 2.218 0.651 0.466 0.889 0.556 CB 1.615 70 residues pruned to eliminate duplicates I: 13 23.233 2.082 0.861 0.574 0.917 0.583 CA 1.758 13 residues pruned to eliminate duplicates J: 11 17.798 1.965 0.935 0.547 1.000 0.700 CB 1.414 11 residues pruned to eliminate duplicates K: 9 6.840 1.869 0.278 0.474 0.875 0.750 CB 1.188 9 residues pruned to eliminate duplicates L: 10 15.998 1.956 0.792 0.560 0.889 0.667 CA 1.615 10 residues pruned to eliminate duplicates M: 22 20.904 2.101 0.802 0.385 0.905 0.571 CB 1.505 22 residues pruned to eliminate duplicates N: 40 35.267 2.133 0.878 0.490 0.923 0.641 CB 1.542 29 residues pruned to eliminate duplicates O: 61 39.906 2.154 0.650 0.499 0.900 0.567 CB 1.613 40 residues pruned to eliminate duplicates P: 39 34.450 2.090 0.787 0.558 0.947 0.737 CB 1.493 45 residues pruned to eliminate duplicates Q: 19 21.389 2.096 0.471 0.530 0.944 0.500 CB 1.681 19 residues pruned to eliminate duplicates R: 15 14.329 1.887 1.084 0.507 0.786 0.429 CB 1.231 15 residues pruned to eliminate duplicates S: 31 35.230 2.154 0.746 0.531 1.000 0.667 CB 1.659 31 residues pruned to eliminate duplicates T: 7 12.105 2.048 0.856 0.586 0.833 0.667 CA 1.437 7 residues pruned to eliminate duplicates U: 34 23.983 2.050 0.690 0.389 0.939 0.545 CA 1.443 34 residues pruned to eliminate duplicates V: 11 21.186 1.989 1.155 0.576 1.000 0.500 CA 1.452 11 residues pruned to eliminate duplicates W: 27 22.213 2.078 0.624 0.438 0.885 0.462 CB 1.556 27 residues pruned to eliminate duplicates X: 77 43.827 2.186 0.630 0.475 0.882 0.618 CB 1.641 77 residues pruned to eliminate duplicates Y: 18 23.062 1.929 0.781 0.650 0.882 0.706 CB 1.605 18 residues pruned to eliminate duplicates Z: 47 35.961 2.169 0.706 0.489 0.913 0.587 CB 1.586 19 residues pruned to eliminate duplicates Z: 10 12.735 2.034 1.099 0.462 0.778 0.667 CA 1.330 10 residues pruned to eliminate duplicates Z: 35 32.253 2.120 0.761 0.502 0.912 0.618 CB 1.622 35 residues pruned to eliminate duplicates Z: 13 4.353 1.644 0.143 0.279 0.750 0.417 CB 1.145 13 residues pruned to eliminate duplicates Z: 14 18.186 2.123 0.600 0.563 0.923 0.692 CA 1.513 14 residues pruned to eliminate duplicates Z: 21 19.852 2.159 0.747 0.421 0.800 0.500 CB 1.598 21 residues pruned to eliminate duplicates Z: 42 30.178 2.159 0.670 0.464 0.854 0.634 CB 1.589 33 residues pruned to eliminate duplicates Z: 11 17.263 2.090 0.509 0.546 1.000 0.700 CB 1.656 Z: 48 31.885 2.172 0.576 0.453 0.851 0.574 CB 1.675 48 residues pruned to eliminate duplicates Z: 40 24.929 2.144 0.481 0.459 0.872 0.590 CB 1.504 40 residues pruned to eliminate duplicates Z: 12 21.296 2.157 0.925 0.670 0.818 0.818 CA 1.616 12 residues pruned to eliminate duplicates Z: 23 18.854 2.008 0.551 0.417 0.909 0.682 CA 1.548 23 residues pruned to eliminate duplicates Z: 14 20.367 1.979 0.669 0.630 1.000 0.692 CB 1.513 14 residues pruned to eliminate duplicates Z: 22 21.752 2.129 0.435 0.449 1.000 0.667 CA 1.636 22 residues pruned to eliminate duplicates Z: 12 10.901 1.739 0.725 0.425 0.818 0.636 CA 1.448 12 residues pruned to eliminate duplicates Z: 85 47.683 2.142 0.757 0.446 0.893 0.548 CB 1.637 85 residues pruned to eliminate duplicates Z: 18 9.670 1.840 0.500 0.338 0.765 0.412 CB 1.326 18 residues pruned to eliminate duplicates Z: 35 34.435 2.216 0.672 0.547 0.912 0.676 CA 1.669 35 residues pruned to eliminate duplicates Z: 78 43.654 2.200 0.617 0.466 0.896 0.636 CB 1.615 67 residues pruned to eliminate duplicates Z: 57 40.546 2.158 0.736 0.511 0.875 0.607 CB 1.635 57 residues pruned to eliminate duplicates Z: 45 40.937 2.149 0.802 0.568 0.932 0.682 CB 1.602 45 residues pruned to eliminate duplicates Z: 42 21.479 2.100 0.576 0.419 0.732 0.585 CB 1.508 42 residues pruned to eliminate duplicates Z: 48 39.448 2.196 0.815 0.516 0.872 0.596 CB 1.630 48 residues pruned to eliminate duplicates Z: 22 15.679 1.992 0.443 0.371 0.952 0.619 CA 1.435 12 residues pruned to eliminate duplicates Z: 29 22.760 2.192 0.324 0.443 0.929 0.536 CB 1.692 29 residues pruned to eliminate duplicates Z: 24 7.028 1.744 0.075 0.300 0.826 0.522 CB 1.183 24 residues pruned to eliminate duplicates Z: 30 33.281 2.207 0.829 0.550 0.897 0.690 CB 1.626 30 residues pruned to eliminate duplicates Z: 30 23.138 2.095 0.617 0.407 0.828 0.552 CB 1.690 30 residues pruned to eliminate duplicates Z: 63 40.046 2.141 0.679 0.438 0.919 0.532 CB 1.640 63 residues pruned to eliminate duplicates Z: 27 25.049 2.146 0.694 0.498 0.808 0.577 CA 1.676 27 residues pruned to eliminate duplicates Z: 24 18.462 2.058 0.580 0.471 0.870 0.609 CB 1.403 24 residues pruned to eliminate duplicates Z: 30 25.530 2.006 0.662 0.553 0.966 0.724 CB 1.399 30 residues pruned to eliminate duplicates Z: 25 26.826 2.166 0.672 0.494 0.917 0.542 CB 1.660 25 residues pruned to eliminate duplicates Z: 25 29.989 2.186 0.935 0.453 0.875 0.625 CB 1.735 25 residues pruned to eliminate duplicates Z: 32 30.390 2.150 0.620 0.503 0.935 0.548 CA 1.670 32 residues pruned to eliminate duplicates Z: 6 4.086 1.783 0.657 0.467 0.600 0.400 CA 1.066 6 residues pruned to eliminate duplicates Z: 37 31.554 2.133 0.683 0.531 0.917 0.583 CB 1.550 37 residues pruned to eliminate duplicates Z: 20 13.320 1.922 0.689 0.350 0.842 0.474 CB 1.314 20 residues pruned to eliminate duplicates Z: 30 30.282 2.126 0.793 0.577 0.897 0.690 CB 1.528 30 residues pruned to eliminate duplicates Z: 18 15.930 2.042 0.504 0.464 0.882 0.647 CB 1.479 18 residues pruned to eliminate duplicates Z: 28 31.195 2.080 0.967 0.522 0.926 0.630 CB 1.551 28 residues pruned to eliminate duplicates Z: 38 23.905 2.132 0.508 0.433 0.811 0.541 CA 1.617 38 residues pruned to eliminate duplicates Z: 26 25.597 2.202 0.658 0.427 0.920 0.600 CA 1.645 26 residues pruned to eliminate duplicates Z: 15 18.429 1.973 0.877 0.506 0.857 0.571 CA 1.543 15 residues pruned to eliminate duplicates Z: 22 13.114 1.879 0.520 0.444 0.810 0.476 CB 1.311 22 residues pruned to eliminate duplicates Z: 11 9.111 1.824 1.043 0.534 0.700 0.600 CB 1.068 11 residues pruned to eliminate duplicates Z: 52 36.000 2.141 0.531 0.519 0.922 0.686 CA 1.638 52 residues pruned to eliminate duplicates Z: 31 35.613 2.246 0.765 0.538 0.933 0.633 CB 1.694 31 residues pruned to eliminate duplicates Z: 33 20.658 2.042 0.582 0.320 0.875 0.375 CB 1.576 33 residues pruned to eliminate duplicates Z: 12 22.457 2.142 0.688 0.694 1.000 0.909 CA 1.569 12 residues pruned to eliminate duplicates Z: 38 24.348 2.089 0.353 0.469 0.946 0.514 CB 1.545 38 residues pruned to eliminate duplicates Z: 17 18.430 1.912 0.763 0.508 0.875 0.625 CA 1.550 17 residues pruned to eliminate duplicates Z: 22 18.692 2.018 0.627 0.433 0.857 0.667 CA 1.554 22 residues pruned to eliminate duplicates Z: 21 20.894 1.927 0.696 0.564 0.900 0.700 CB 1.492 21 residues pruned to eliminate duplicates Z: 42 27.918 2.103 0.694 0.434 0.878 0.585 CB 1.493 42 residues pruned to eliminate duplicates Z: 13 18.475 1.979 0.904 0.665 0.917 0.833 CA 1.325 13 residues pruned to eliminate duplicates Z: 20 16.458 1.995 0.604 0.397 0.947 0.632 CA 1.388 20 residues pruned to eliminate duplicates Z: 9 4.449 1.587 0.449 0.425 0.625 0.250 CA 1.183 9 residues pruned to eliminate duplicates Z: 6 4.804 1.507 0.508 0.528 0.800 0.800 N 1.150 Z: 7 2.608 1.631 -0.103 0.487 0.833 0.500 CB 0.886 Z: 42 42.846 2.170 0.764 0.593 0.976 0.659 CB 1.638 42 residues pruned to eliminate duplicates Z: 32 25.847 2.084 0.619 0.435 0.935 0.581 CB 1.573 32 residues pruned to eliminate duplicates Z: 23 26.627 2.153 0.729 0.526 0.955 0.682 CA 1.557 23 residues pruned to eliminate duplicates 6 1.854 1.301 0.473 0.474 0.600 0.600 CA 0.741 ? Z: 60 38.895 2.160 0.689 0.518 0.847 0.576 CB 1.609 60 residues pruned to eliminate duplicates Z: 23 23.992 2.111 0.678 0.492 0.909 0.545 CB 1.601 23 residues pruned to eliminate duplicates Z: 9 9.591 1.804 0.814 0.279 1.000 0.625 CA 1.330 9 residues pruned to eliminate duplicates Z: 78 42.527 2.180 0.742 0.427 0.844 0.532 CB 1.631 78 residues pruned to eliminate duplicates Z: 8 2.637 1.457 0.127 0.584 0.857 0.714 CB 0.653 8 residues pruned to eliminate duplicates Z: 33 22.832 2.022 0.683 0.432 0.844 0.531 CB 1.508 33 residues pruned to eliminate duplicates Z: 11 11.153 1.697 0.593 0.620 1.000 0.800 CB 1.165 11 residues pruned to eliminate duplicates Z: 6 6.437 1.788 0.260 0.440 1.000 0.600 N 1.359 Z: 9 8.943 1.779 0.439 0.619 0.875 0.875 CA 1.262 9 residues pruned to eliminate duplicates Z: 31 16.915 1.833 0.595 0.403 0.833 0.533 CB 1.403 58 residues pruned to eliminate duplicates 7 1.900 1.304 0.127 0.393 0.667 0.667 C 0.886 ? Z: 48 37.728 2.176 0.623 0.515 0.915 0.617 CB 1.678 48 residues pruned to eliminate duplicates Z: 8 8.541 1.969 0.013 0.501 1.000 0.857 N 1.617 8 residues pruned to eliminate duplicates Z: 14 6.613 1.694 0.444 0.400 0.692 0.308 CB 1.204 14 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 4.208 2.023 0.386 0.144 0.714 0.286 CA 1.233 Z: 7 3.638 1.839 0.660 0.337 0.667 0.667 CA 0.872 7 residues pruned to eliminate duplicates Z: 21 19.827 2.147 0.551 0.426 0.950 0.600 CA 1.514 8 residues pruned to eliminate duplicates Z: 6 5.330 1.645 0.687 0.365 1.000 0.400 CA 0.993 6 residues pruned to eliminate duplicates Z: 23 18.156 2.030 0.513 0.401 0.909 0.591 CA 1.539 23 residues pruned to eliminate duplicates Z: 22 19.201 2.094 0.570 0.406 0.905 0.571 CA 1.556 22 residues pruned to eliminate duplicates Z: 6 5.645 1.692 0.911 0.351 1.000 0.600 CA 0.918 6 residues pruned to eliminate duplicates Z: 50 30.937 2.113 0.709 0.387 0.898 0.531 CB 1.537 50 residues pruned to eliminate duplicates Z: 30 16.895 1.961 0.537 0.313 0.897 0.517 CB 1.428 22 residues pruned to eliminate duplicates Z: 6 2.632 1.356 0.351 0.232 0.800 0.800 C 1.097 6 residues pruned to eliminate duplicates Z: 22 14.860 2.069 0.545 0.353 0.810 0.571 CA 1.469 22 residues pruned to eliminate duplicates Z: 26 16.931 2.036 0.516 0.322 0.880 0.600 CB 1.516 26 residues pruned to eliminate duplicates Z: 21 17.742 2.077 0.582 0.353 0.950 0.650 CA 1.491 21 residues pruned to eliminate duplicates Z: 24 15.911 2.023 0.461 0.328 0.870 0.522 CA 1.558 23 residues pruned to eliminate duplicates Z: 7 9.180 1.716 0.979 0.421 1.000 0.333 CB 1.198 7 residues pruned to eliminate duplicates Z: 9 15.867 2.043 0.865 0.513 0.875 0.750 C 1.661 9 residues pruned to eliminate duplicates Z: 79 44.643 2.188 0.636 0.475 0.897 0.590 CB 1.613 79 residues pruned to eliminate duplicates Z: 44 32.267 2.212 0.593 0.459 0.884 0.535 CB 1.648 44 residues pruned to eliminate duplicates Z: 45 31.840 2.187 0.539 0.427 0.909 0.523 CB 1.692 45 residues pruned to eliminate duplicates Z: 58 40.746 2.172 0.674 0.510 0.895 0.632 CA 1.642 58 residues pruned to eliminate duplicates Z: 15 23.008 2.180 1.079 0.528 0.857 0.714 CA 1.539 15 residues pruned to eliminate duplicates Z: 47 36.796 2.208 0.680 0.517 0.870 0.630 CA 1.654 47 residues pruned to eliminate duplicates Z: 50 32.038 2.149 0.620 0.479 0.857 0.633 CB 1.567 50 residues pruned to eliminate duplicates Z: 47 38.176 2.241 0.633 0.497 0.913 0.543 CB 1.689 47 residues pruned to eliminate duplicates Z: 68 39.645 2.215 0.615 0.433 0.881 0.597 CB 1.648 68 residues pruned to eliminate duplicates Z: 59 40.779 2.149 0.740 0.492 0.897 0.655 CA 1.610 59 residues pruned to eliminate duplicates Z: 23 19.203 2.058 0.633 0.478 0.864 0.727 CA 1.442 23 residues pruned to eliminate duplicates Z: 21 16.494 2.021 0.551 0.475 0.850 0.500 CA 1.419 21 residues pruned to eliminate duplicates Z: 47 35.893 2.182 0.636 0.485 0.891 0.609 CA 1.688 47 residues pruned to eliminate duplicates Z: 46 32.576 2.210 0.600 0.464 0.867 0.511 CB 1.644 46 residues pruned to eliminate duplicates Z: 74 41.478 2.162 0.589 0.464 0.890 0.548 CA 1.646 74 residues pruned to eliminate duplicates Z: 55 45.041 2.210 0.760 0.534 0.926 0.593 CB 1.646 55 residues pruned to eliminate duplicates Z: 26 12.981 1.873 0.558 0.393 0.800 0.480 CB 1.245 26 residues pruned to eliminate duplicates Z: 47 36.600 2.168 0.628 0.508 0.913 0.565 CA 1.661 47 residues pruned to eliminate duplicates Z: 45 34.546 2.166 0.572 0.504 0.932 0.614 CA 1.634 45 residues pruned to eliminate duplicates Z: 23 17.709 2.114 0.350 0.478 0.818 0.545 CB 1.653 23 residues pruned to eliminate duplicates Z: 37 30.866 2.179 0.553 0.481 0.944 0.556 CA 1.641 37 residues pruned to eliminate duplicates Z: 56 41.058 2.153 0.687 0.509 0.927 0.673 CB 1.630 56 residues pruned to eliminate duplicates Z: 33 30.229 2.073 0.771 0.480 0.969 0.531 CB 1.532 33 residues pruned to eliminate duplicates Z: 22 20.791 2.006 0.816 0.458 0.857 0.619 CB 1.516 22 residues pruned to eliminate duplicates Z: 31 36.223 2.186 0.831 0.520 0.967 0.667 CA 1.677 31 residues pruned to eliminate duplicates Z: 31 33.511 2.168 0.806 0.521 0.967 0.533 CA 1.583 31 residues pruned to eliminate duplicates Z: 21 20.567 2.155 0.441 0.434 1.000 0.500 CB 1.585 21 residues pruned to eliminate duplicates Z: 47 39.651 2.181 0.644 0.539 0.935 0.652 CB 1.680 47 residues pruned to eliminate duplicates Z: 31 33.028 2.089 0.795 0.506 1.000 0.600 CB 1.597 31 residues pruned to eliminate duplicates Z: 31 31.039 2.151 0.712 0.506 0.967 0.633 CA 1.583 31 residues pruned to eliminate duplicates Z: 31 31.745 2.185 0.676 0.502 0.933 0.633 CB 1.693 31 residues pruned to eliminate duplicates Z: 31 29.609 2.165 0.600 0.495 0.967 0.633 CA 1.622 31 residues pruned to eliminate duplicates Z: 42 34.969 2.188 0.677 0.523 0.902 0.659 CB 1.613 42 residues pruned to eliminate duplicates Z: 31 34.543 2.140 0.817 0.526 0.967 0.633 CB 1.634 31 residues pruned to eliminate duplicates Z: 37 34.907 2.141 0.832 0.512 0.917 0.611 CB 1.599 37 residues pruned to eliminate duplicates Z: 22 28.446 2.137 0.859 0.522 0.952 0.714 CA 1.605 22 residues pruned to eliminate duplicates Z: 30 35.520 2.201 0.953 0.526 0.931 0.621 CA 1.607 30 residues pruned to eliminate duplicates Z: 66 48.768 2.182 0.858 0.501 0.908 0.615 CB 1.642 66 residues pruned to eliminate duplicates Z: 48 40.886 2.137 0.774 0.566 0.915 0.681 CB 1.613 48 residues pruned to eliminate duplicates Z: 32 32.141 2.131 0.720 0.518 0.968 0.677 CA 1.598 32 residues pruned to eliminate duplicates Z: 33 31.884 2.113 0.735 0.528 0.938 0.594 CB 1.595 33 residues pruned to eliminate duplicates Z: 34 36.980 2.168 0.816 0.543 0.970 0.606 CB 1.616 34 residues pruned to eliminate duplicates Z: 31 36.275 2.182 0.851 0.555 0.933 0.700 CB 1.666 31 residues pruned to eliminate duplicates Z: 61 50.856 2.232 0.752 0.548 0.917 0.633 CB 1.748 61 residues pruned to eliminate duplicates Z: 25 23.520 2.115 0.745 0.430 0.875 0.542 CA 1.599 25 residues pruned to eliminate duplicates Z: 22 16.077 1.854 0.920 0.346 0.810 0.476 C 1.439 22 residues pruned to eliminate duplicates Z: 26 21.615 1.975 0.712 0.425 0.920 0.720 CA 1.502 26 residues pruned to eliminate duplicates Z: 35 28.003 2.047 0.720 0.503 0.882 0.618 CB 1.541 35 residues pruned to eliminate duplicates Z: 39 42.007 2.167 0.872 0.525 0.974 0.684 CA 1.683 39 residues pruned to eliminate duplicates Z: 11 14.824 1.907 0.623 0.622 0.900 0.600 CA 1.500 11 residues pruned to eliminate duplicates Z: 20 17.652 1.958 0.633 0.417 0.947 0.421 CA 1.457 20 residues pruned to eliminate duplicates Z: 39 23.754 2.120 0.601 0.352 0.842 0.474 CB 1.581 39 residues pruned to eliminate duplicates Z: 78 45.635 2.184 0.687 0.444 0.896 0.532 CA 1.669 56 residues pruned to eliminate duplicates Z: 6 3.551 1.597 0.154 0.473 1.000 0.600 C 0.885 6 residues pruned to eliminate duplicates Z: 27 25.673 2.170 0.692 0.445 0.846 0.615 CA 1.714 27 residues pruned to eliminate duplicates Z: 26 20.878 1.842 0.786 0.499 0.920 0.480 CB 1.381 56 residues pruned to eliminate duplicates Z: 32 25.443 2.146 0.792 0.406 0.839 0.548 CA 1.564 32 residues pruned to eliminate duplicates Z: 45 33.401 2.175 0.657 0.415 0.909 0.591 CA 1.679 45 residues pruned to eliminate duplicates Z: 57 37.628 2.151 0.701 0.439 0.875 0.554 CB 1.673 47 residues pruned to eliminate duplicates Z: 6 3.113 1.490 0.553 0.297 0.800 0.600 C 0.944 6 residues pruned to eliminate duplicates Z: 26 16.655 2.033 0.656 0.327 0.800 0.520 CB 1.495 26 residues pruned to eliminate duplicates Z: 32 26.301 2.111 0.720 0.399 0.935 0.452 CB 1.548 27 residues pruned to eliminate duplicates Z: 6 3.422 1.754 0.503 0.345 0.800 0.200 C 0.858 6 residues pruned to eliminate duplicates Z: 39 30.528 2.150 0.672 0.483 0.868 0.658 CB 1.614 39 residues pruned to eliminate duplicates Z: 35 32.836 2.238 0.765 0.473 0.882 0.647 CB 1.660 40 residues pruned to eliminate duplicates Z: 6 5.843 1.437 1.114 0.465 1.000 0.800 CA 0.891 6 residues pruned to eliminate duplicates 77 residues left after pruning, divided into chains as follows: A: 77 CC for partial structure against native data = 29.76 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.449, Connect. = 0.733 for dens.mod. cycle 1 = 0.300, Contrast = 0.510, Connect. = 0.757 for dens.mod. cycle 2 = 0.300, Contrast = 0.596, Connect. = 0.790 for dens.mod. cycle 3 = 0.300, Contrast = 0.597, Connect. = 0.793 for dens.mod. cycle 4 = 0.300, Contrast = 0.601, Connect. = 0.796 for dens.mod. cycle 5 = 0.300, Contrast = 0.604, Connect. = 0.800 for dens.mod. cycle 6 = 0.300, Contrast = 0.604, Connect. = 0.801 for dens.mod. cycle 7 = 0.300, Contrast = 0.607, Connect. = 0.803 for dens.mod. cycle 8 = 0.300, Contrast = 0.607, Connect. = 0.803 for dens.mod. cycle 9 = 0.300, Contrast = 0.609, Connect. = 0.805 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 758 peaks > 0.5 sigma used to seed fragment search Space for about 125 unique residues taking solvent into account 133 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 22 27.883 1.973 1.009 0.622 0.857 0.667 C 1.597 B: 61 32.810 2.237 0.435 0.382 0.883 0.533 CB 1.694 7 residues pruned to eliminate duplicates C: 33 19.634 2.052 0.567 0.394 0.844 0.531 CB 1.431 33 residues pruned to eliminate duplicates D: 18 23.993 2.188 0.643 0.588 0.882 0.706 CB 1.687 18 residues pruned to eliminate duplicates E: 32 21.710 2.075 0.749 0.396 0.774 0.516 CB 1.549 32 residues pruned to eliminate duplicates F: 79 48.209 2.167 0.718 0.473 0.910 0.628 CB 1.656 41 residues pruned to eliminate duplicates G: 36 29.654 2.233 0.517 0.513 0.914 0.629 CB 1.598 36 residues pruned to eliminate duplicates H: 78 49.972 2.233 0.736 0.472 0.883 0.610 CB 1.711 78 residues pruned to eliminate duplicates I: 35 25.196 2.107 0.668 0.383 0.882 0.471 CB 1.578 31 residues pruned to eliminate duplicates J: 29 25.088 2.153 0.776 0.401 0.893 0.643 CB 1.542 31 residues pruned to eliminate duplicates K: 30 29.110 2.190 0.785 0.471 0.862 0.586 CA 1.652 28 residues pruned to eliminate duplicates L: 11 12.304 1.827 1.028 0.573 0.700 0.700 CA 1.398 11 residues pruned to eliminate duplicates M: 30 34.745 2.208 0.914 0.521 0.931 0.759 CB 1.606 10 residues pruned to eliminate duplicates N: 44 32.813 2.270 0.626 0.449 0.837 0.558 CA 1.706 18 residues pruned to eliminate duplicates O: 70 32.262 2.098 0.458 0.408 0.870 0.609 CB 1.608 59 residues pruned to eliminate duplicates P: 10 17.268 2.249 0.881 0.523 0.778 0.556 CA 1.711 10 residues pruned to eliminate duplicates Q: 32 22.949 1.958 0.721 0.425 0.871 0.548 CA 1.519 32 residues pruned to eliminate duplicates R: 7 5.132 1.814 0.418 0.420 0.667 0.667 CB 1.328 S: 13 16.801 2.161 0.661 0.479 0.917 0.750 CA 1.505 13 residues pruned to eliminate duplicates T: 19 21.958 2.188 0.470 0.526 0.944 0.667 CB 1.660 19 residues pruned to eliminate duplicates U: 45 43.764 2.256 0.785 0.542 0.932 0.750 CA 1.687 45 residues pruned to eliminate duplicates V: 19 19.842 1.977 0.766 0.489 1.000 0.500 CB 1.355 19 residues pruned to eliminate duplicates W: 48 37.868 2.215 0.594 0.512 0.915 0.702 CB 1.690 48 residues pruned to eliminate duplicates X: 49 41.304 2.230 0.655 0.545 0.896 0.688 CB 1.726 49 residues pruned to eliminate duplicates Y: 78 40.970 2.227 0.551 0.399 0.883 0.558 CB 1.702 76 residues pruned to eliminate duplicates Z: 17 11.839 1.917 0.485 0.438 0.812 0.438 CB 1.364 17 residues pruned to eliminate duplicates Z: 29 35.317 2.246 0.768 0.527 0.964 0.714 CA 1.697 29 residues pruned to eliminate duplicates Z: 46 38.242 2.177 0.706 0.511 0.911 0.578 CB 1.667 46 residues pruned to eliminate duplicates Z: 6 5.403 1.843 0.366 0.521 0.800 0.600 CB 1.175 6 residues pruned to eliminate duplicates Z: 47 45.611 2.261 0.832 0.573 0.891 0.674 CB 1.697 47 residues pruned to eliminate duplicates Z: 78 44.918 2.241 0.604 0.447 0.883 0.584 CB 1.702 70 residues pruned to eliminate duplicates Z: 20 15.757 2.098 0.536 0.353 0.842 0.579 CB 1.562 20 residues pruned to eliminate duplicates Z: 22 15.184 1.925 0.591 0.424 0.857 0.667 CB 1.366 22 residues pruned to eliminate duplicates Z: 70 50.900 2.269 0.774 0.508 0.870 0.667 CB 1.737 70 residues pruned to eliminate duplicates Z: 54 35.517 2.280 0.561 0.412 0.849 0.528 CA 1.771 54 residues pruned to eliminate duplicates Z: 21 14.126 1.775 0.598 0.448 0.950 0.600 CB 1.237 7 residues pruned to eliminate duplicates Z: 53 35.344 2.190 0.679 0.417 0.846 0.538 CB 1.718 42 residues pruned to eliminate duplicates Z: 33 32.824 2.140 0.646 0.510 0.938 0.750 CA 1.740 33 residues pruned to eliminate duplicates Z: 20 24.752 2.122 0.658 0.548 0.947 0.632 CA 1.625 20 residues pruned to eliminate duplicates Z: 14 12.651 2.110 0.661 0.283 0.769 0.308 C 1.661 14 residues pruned to eliminate duplicates Z: 35 35.290 2.213 0.798 0.567 0.882 0.647 CB 1.616 35 residues pruned to eliminate duplicates Z: 9 5.486 1.559 0.280 0.412 0.875 0.750 CB 1.217 9 residues pruned to eliminate duplicates Z: 44 38.448 2.233 0.657 0.504 0.930 0.605 CB 1.697 44 residues pruned to eliminate duplicates Z: 38 38.919 2.259 0.653 0.512 0.946 0.622 CA 1.790 27 residues pruned to eliminate duplicates Z: 19 17.678 2.096 0.576 0.484 0.833 0.500 CB 1.538 19 residues pruned to eliminate duplicates Z: 9 19.498 2.168 1.289 0.563 0.875 0.750 CA 1.493 9 residues pruned to eliminate duplicates Z: 20 11.756 1.792 0.560 0.455 0.842 0.526 CB 1.200 20 residues pruned to eliminate duplicates Z: 83 48.967 2.239 0.643 0.440 0.915 0.561 CB 1.709 79 residues pruned to eliminate duplicates Z: 27 19.528 2.122 0.343 0.439 0.885 0.500 CA 1.618 27 residues pruned to eliminate duplicates Z: 41 23.440 2.196 0.568 0.320 0.825 0.500 CB 1.590 41 residues pruned to eliminate duplicates Z: 54 23.365 2.051 0.507 0.336 0.811 0.396 CB 1.531 54 residues pruned to eliminate duplicates Z: 49 37.515 2.224 0.666 0.495 0.854 0.604 CB 1.718 49 residues pruned to eliminate duplicates Z: 20 11.109 1.721 0.602 0.425 0.842 0.474 CB 1.186 20 residues pruned to eliminate duplicates Z: 30 38.461 2.217 0.792 0.546 1.000 0.690 CB 1.718 30 residues pruned to eliminate duplicates Z: 8 18.767 2.025 1.022 0.767 0.857 0.857 CA 1.595 8 residues pruned to eliminate duplicates Z: 55 40.769 2.166 0.810 0.514 0.889 0.574 CB 1.570 55 residues pruned to eliminate duplicates Z: 47 28.655 2.073 0.563 0.448 0.848 0.543 CB 1.622 47 residues pruned to eliminate duplicates Z: 48 37.367 2.214 0.587 0.533 0.894 0.681 CB 1.680 48 residues pruned to eliminate duplicates Z: 23 24.130 2.159 0.628 0.499 0.909 0.682 CB 1.611 23 residues pruned to eliminate duplicates Z: 8 3.718 1.618 0.217 0.573 0.857 0.714 CB 0.776 8 residues pruned to eliminate duplicates Z: 10 3.298 1.574 -0.042 0.394 0.667 0.444 N 1.224 Z: 27 17.433 2.082 0.634 0.292 0.846 0.462 CA 1.499 27 residues pruned to eliminate duplicates Z: 83 40.992 2.195 0.595 0.427 0.854 0.512 CB 1.633 83 residues pruned to eliminate duplicates Z: 23 8.387 1.657 0.414 0.399 0.818 0.364 CB 1.037 23 residues pruned to eliminate duplicates Z: 39 23.822 2.052 0.465 0.401 0.868 0.553 CB 1.643 39 residues pruned to eliminate duplicates Z: 6 9.639 2.095 0.117 0.655 1.000 0.800 CA 1.595 6 residues pruned to eliminate duplicates Z: 19 16.391 2.082 0.677 0.548 0.778 0.667 CB 1.356 19 residues pruned to eliminate duplicates Z: 20 15.703 2.015 0.639 0.324 0.842 0.474 CB 1.573 20 residues pruned to eliminate duplicates Z: 13 9.801 1.835 0.353 0.613 0.833 0.500 CA 1.229 13 residues pruned to eliminate duplicates Z: 18 18.100 2.124 0.627 0.474 0.824 0.588 CA 1.583 18 residues pruned to eliminate duplicates Z: 19 19.510 2.080 0.772 0.552 0.722 0.611 C 1.642 19 residues pruned to eliminate duplicates Z: 20 14.154 1.945 0.441 0.409 0.842 0.421 CB 1.513 20 residues pruned to eliminate duplicates Z: 37 24.865 2.208 0.410 0.463 0.833 0.639 CB 1.659 37 residues pruned to eliminate duplicates Z: 10 11.419 2.111 0.644 0.285 0.889 0.333 CA 1.571 10 residues pruned to eliminate duplicates Z: 25 31.156 2.216 0.844 0.622 0.875 0.667 CB 1.586 25 residues pruned to eliminate duplicates Z: 50 30.311 2.271 0.396 0.414 0.857 0.449 CA 1.742 50 residues pruned to eliminate duplicates Z: 22 20.274 2.023 0.901 0.453 0.857 0.571 CB 1.408 22 residues pruned to eliminate duplicates Z: 6 3.985 1.618 0.190 0.474 0.800 0.600 CB 1.187 Z: 12 25.523 2.065 0.993 0.732 1.000 1.000 CA 1.518 12 residues pruned to eliminate duplicates Z: 14 10.839 2.076 0.086 0.385 0.923 0.615 CB 1.633 14 residues pruned to eliminate duplicates Z: 7 4.578 1.732 -0.142 0.611 1.000 0.833 N 1.132 Z: 8 8.728 1.885 0.479 0.628 0.857 0.857 CB 1.224 8 residues pruned to eliminate duplicates Z: 14 10.792 2.065 0.629 0.322 0.692 0.615 CB 1.562 14 residues pruned to eliminate duplicates Z: 9 15.684 2.181 0.373 0.582 1.000 0.750 CA 1.712 9 residues pruned to eliminate duplicates Z: 6 5.642 1.760 0.216 0.392 1.000 0.400 CA 1.323 6 residues pruned to eliminate duplicates Z: 30 42.716 2.230 0.850 0.587 1.000 0.759 CA 1.768 30 residues pruned to eliminate duplicates Z: 13 14.045 2.142 0.658 0.454 0.833 0.667 CA 1.436 13 residues pruned to eliminate duplicates Z: 52 35.908 2.159 0.648 0.520 0.882 0.667 CB 1.571 52 residues pruned to eliminate duplicates Z: 23 23.513 2.093 0.460 0.543 0.955 0.727 CA 1.648 23 residues pruned to eliminate duplicates Z: 11 4.893 1.564 -0.203 0.654 1.000 0.900 CB 1.074 Z: 6 8.082 1.741 0.827 0.605 0.800 0.800 CA 1.286 6 residues pruned to eliminate duplicates Z: 47 38.774 2.247 0.592 0.505 0.935 0.587 CA 1.701 48 residues pruned to eliminate duplicates Z: 8 3.950 1.481 0.137 0.420 0.857 0.714 CB 1.124 Z: 7 2.502 1.345 -0.061 0.451 0.833 0.667 N 1.021 7 residues pruned to eliminate duplicates 6 1.348 1.360 0.838 0.382 0.400 0.400 CB 0.683 ? Z: 6 3.472 1.352 0.635 0.611 0.800 0.800 N 0.791 Z: 46 35.367 2.147 0.699 0.489 0.911 0.622 CB 1.603 46 residues pruned to eliminate duplicates Z: 31 16.401 1.960 0.233 0.463 0.900 0.533 CB 1.430 31 residues pruned to eliminate duplicates Z: 17 24.165 2.083 0.916 0.545 1.000 0.500 CB 1.449 17 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 78 45.923 2.250 0.610 0.449 0.870 0.532 CA 1.750 78 residues pruned to eliminate duplicates Z: 28 33.407 2.230 0.913 0.503 0.889 0.667 CB 1.691 28 residues pruned to eliminate duplicates Z: 67 41.987 2.229 0.698 0.458 0.848 0.545 CB 1.680 67 residues pruned to eliminate duplicates Z: 47 44.043 2.254 0.828 0.570 0.870 0.652 CB 1.694 47 residues pruned to eliminate duplicates Z: 51 27.117 2.091 0.731 0.378 0.800 0.500 CB 1.509 51 residues pruned to eliminate duplicates Z: 30 37.542 2.247 0.787 0.548 1.000 0.724 CA 1.656 30 residues pruned to eliminate duplicates Z: 79 38.220 2.200 0.515 0.394 0.846 0.538 CA 1.716 79 residues pruned to eliminate duplicates Z: 48 42.041 2.176 0.797 0.527 0.894 0.702 CB 1.709 48 residues pruned to eliminate duplicates Z: 46 39.987 2.215 0.760 0.524 0.889 0.644 CB 1.680 46 residues pruned to eliminate duplicates Z: 31 30.853 2.139 0.732 0.497 0.900 0.600 CA 1.695 31 residues pruned to eliminate duplicates Z: 53 41.433 2.239 0.797 0.463 0.865 0.558 CB 1.714 53 residues pruned to eliminate duplicates Z: 24 32.950 2.181 0.912 0.589 0.913 0.826 CA 1.657 24 residues pruned to eliminate duplicates Z: 15 13.105 1.978 0.386 0.497 0.857 0.643 CB 1.495 15 residues pruned to eliminate duplicates Z: 15 16.390 2.074 0.640 0.562 0.857 0.643 CB 1.415 15 residues pruned to eliminate duplicates Z: 25 33.111 2.297 0.901 0.501 0.917 0.583 CB 1.686 25 residues pruned to eliminate duplicates Z: 41 31.873 2.266 0.602 0.399 0.875 0.550 CB 1.765 41 residues pruned to eliminate duplicates Z: 36 33.934 2.307 0.697 0.484 0.857 0.629 CB 1.736 36 residues pruned to eliminate duplicates Z: 62 48.010 2.272 0.782 0.495 0.885 0.656 CB 1.724 62 residues pruned to eliminate duplicates Z: 25 26.545 2.132 0.835 0.522 0.917 0.542 CB 1.479 25 residues pruned to eliminate duplicates Z: 78 48.380 2.283 0.648 0.462 0.883 0.532 CB 1.726 78 residues pruned to eliminate duplicates Z: 19 25.348 2.198 0.747 0.624 0.833 0.667 CB 1.661 19 residues pruned to eliminate duplicates Z: 28 29.128 2.208 0.860 0.438 0.889 0.667 CB 1.636 28 residues pruned to eliminate duplicates Z: 22 18.521 2.198 0.492 0.392 0.810 0.476 CB 1.707 22 residues pruned to eliminate duplicates Z: 31 35.870 2.334 0.847 0.451 0.867 0.567 CB 1.843 31 residues pruned to eliminate duplicates Z: 32 24.536 2.278 0.576 0.332 0.839 0.387 CB 1.760 32 residues pruned to eliminate duplicates Z: 31 22.038 2.235 0.485 0.383 0.833 0.567 CB 1.647 31 residues pruned to eliminate duplicates Z: 21 20.368 2.180 0.734 0.439 0.800 0.500 CB 1.603 21 residues pruned to eliminate duplicates Z: 21 25.137 2.266 0.765 0.403 0.900 0.550 CA 1.730 21 residues pruned to eliminate duplicates Z: 61 32.745 2.223 0.531 0.358 0.850 0.550 CB 1.703 61 residues pruned to eliminate duplicates Z: 54 34.967 2.171 0.681 0.399 0.868 0.547 CA 1.686 40 residues pruned to eliminate duplicates Z: 6 10.790 1.979 0.808 0.409 1.000 0.200 CB 1.484 6 residues pruned to eliminate duplicates Z: 50 37.933 2.259 0.681 0.469 0.878 0.592 CB 1.677 50 residues pruned to eliminate duplicates Z: 32 23.542 2.158 0.597 0.395 0.806 0.387 CA 1.699 32 residues pruned to eliminate duplicates Z: 60 37.553 2.269 0.637 0.410 0.847 0.508 CB 1.707 60 residues pruned to eliminate duplicates Z: 60 41.337 2.297 0.585 0.423 0.915 0.542 CB 1.750 60 residues pruned to eliminate duplicates Z: 47 24.487 2.192 0.507 0.333 0.783 0.435 CB 1.676 47 residues pruned to eliminate duplicates Z: 19 13.789 2.199 0.455 0.322 0.778 0.500 CA 1.589 19 residues pruned to eliminate duplicates Z: 31 22.085 2.157 0.582 0.368 0.867 0.533 CA 1.571 31 residues pruned to eliminate duplicates Z: 32 36.659 2.233 0.872 0.500 0.903 0.677 CB 1.744 32 residues pruned to eliminate duplicates Z: 29 19.891 2.132 0.682 0.373 0.786 0.500 CB 1.529 29 residues pruned to eliminate duplicates Z: 16 20.806 2.217 0.859 0.391 0.867 0.467 CB 1.688 16 residues pruned to eliminate duplicates Z: 79 47.593 2.250 0.629 0.444 0.910 0.577 CB 1.710 61 residues pruned to eliminate duplicates Z: 7 3.755 1.553 0.152 0.419 0.833 0.667 CB 1.119 7 residues pruned to eliminate duplicates Z: 57 35.700 2.179 0.657 0.433 0.857 0.571 CA 1.653 57 residues pruned to eliminate duplicates Z: 77 41.756 2.243 0.517 0.422 0.895 0.605 CB 1.708 77 residues pruned to eliminate duplicates Z: 36 25.351 2.237 0.514 0.412 0.886 0.429 CB 1.565 36 residues pruned to eliminate duplicates Z: 37 28.104 2.206 0.553 0.468 0.861 0.500 CB 1.641 37 residues pruned to eliminate duplicates Z: 36 29.359 2.258 0.530 0.452 0.886 0.543 CB 1.704 36 residues pruned to eliminate duplicates Z: 18 17.759 2.126 0.621 0.456 0.765 0.588 CB 1.709 18 residues pruned to eliminate duplicates Z: 29 21.667 2.092 0.815 0.383 0.786 0.571 CB 1.555 29 residues pruned to eliminate duplicates Z: 19 19.014 2.213 0.603 0.491 0.833 0.611 CB 1.530 19 residues pruned to eliminate duplicates Z: 54 44.117 2.265 0.701 0.505 0.925 0.679 CB 1.693 54 residues pruned to eliminate duplicates Z: 46 24.976 2.118 0.506 0.447 0.800 0.489 CB 1.540 46 residues pruned to eliminate duplicates Z: 36 28.466 2.197 0.489 0.474 0.886 0.571 CB 1.705 36 residues pruned to eliminate duplicates Z: 23 18.931 2.134 0.761 0.448 0.773 0.636 CB 1.466 23 residues pruned to eliminate duplicates Z: 36 31.156 2.234 0.624 0.487 0.886 0.600 CB 1.660 36 residues pruned to eliminate duplicates Z: 35 23.110 2.124 0.408 0.421 0.853 0.500 CA 1.686 35 residues pruned to eliminate duplicates Z: 56 46.667 2.271 0.725 0.524 0.909 0.600 CB 1.727 56 residues pruned to eliminate duplicates Z: 45 37.885 2.240 0.543 0.512 0.955 0.591 CA 1.710 45 residues pruned to eliminate duplicates Z: 74 48.982 2.237 0.726 0.483 0.904 0.548 CB 1.670 74 residues pruned to eliminate duplicates Z: 47 41.565 2.290 0.651 0.528 0.913 0.630 CB 1.728 47 residues pruned to eliminate duplicates Z: 48 42.207 2.252 0.718 0.535 0.894 0.638 CA 1.720 48 residues pruned to eliminate duplicates Z: 77 52.759 2.242 0.756 0.495 0.908 0.645 CA 1.702 77 residues pruned to eliminate duplicates Z: 65 41.453 2.221 0.702 0.477 0.875 0.625 CB 1.604 65 residues pruned to eliminate duplicates Z: 20 19.770 2.064 0.502 0.423 0.947 0.526 CA 1.674 20 residues pruned to eliminate duplicates Z: 31 35.690 2.220 0.733 0.532 0.967 0.600 CB 1.699 31 residues pruned to eliminate duplicates Z: 35 29.958 2.170 0.569 0.504 0.882 0.647 CA 1.703 35 residues pruned to eliminate duplicates Z: 21 22.283 2.162 0.441 0.446 1.000 0.600 CB 1.690 21 residues pruned to eliminate duplicates Z: 31 33.673 2.209 0.823 0.487 0.900 0.667 CB 1.719 31 residues pruned to eliminate duplicates Z: 57 45.671 2.267 0.794 0.483 0.893 0.643 CB 1.709 57 residues pruned to eliminate duplicates Z: 11 10.021 2.145 0.090 0.321 1.000 0.500 CB 1.651 11 residues pruned to eliminate duplicates Z: 35 33.598 2.224 0.690 0.514 0.912 0.676 CB 1.657 35 residues pruned to eliminate duplicates Z: 23 28.929 2.191 0.713 0.512 1.000 0.682 CA 1.624 23 residues pruned to eliminate duplicates Z: 31 34.991 2.260 0.764 0.519 0.900 0.667 CB 1.748 31 residues pruned to eliminate duplicates 100 residues left after pruning, divided into chains as follows: A: 23 B: 77 CC for partial structure against native data = 36.83 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.400, Connect. = 0.744 for dens.mod. cycle 1 = 0.300, Contrast = 0.454, Connect. = 0.763 for dens.mod. cycle 2 = 0.300, Contrast = 0.549, Connect. = 0.794 for dens.mod. cycle 3 = 0.300, Contrast = 0.558, Connect. = 0.798 for dens.mod. cycle 4 = 0.300, Contrast = 0.567, Connect. = 0.800 for dens.mod. cycle 5 = 0.300, Contrast = 0.572, Connect. = 0.802 for dens.mod. cycle 6 = 0.300, Contrast = 0.577, Connect. = 0.803 for dens.mod. cycle 7 = 0.300, Contrast = 0.581, Connect. = 0.804 for dens.mod. cycle 8 = 0.300, Contrast = 0.584, Connect. = 0.804 for dens.mod. cycle 9 = 0.300, Contrast = 0.587, Connect. = 0.805 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 760 peaks > 0.5 sigma used to seed fragment search Space for about 125 unique residues taking solvent into account 139 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 29 18.576 2.043 0.544 0.351 0.857 0.500 CA 1.527 B: 21 16.757 2.183 0.376 0.386 0.900 0.700 CA 1.564 21 residues pruned to eliminate duplicates C: 30 24.550 2.206 0.593 0.397 0.862 0.655 CA 1.678 D: 15 20.394 2.217 0.898 0.501 0.857 0.857 CA 1.510 14 residues pruned to eliminate duplicates E: 37 22.972 2.096 0.506 0.464 0.861 0.556 CB 1.462 7 residues pruned to eliminate duplicates F: 55 27.824 2.159 0.387 0.397 0.889 0.519 CB 1.587 56 residues pruned to eliminate duplicates G: 15 14.835 2.153 0.618 0.397 0.786 0.643 CB 1.615 15 residues pruned to eliminate duplicates H: 59 34.590 2.175 0.566 0.434 0.862 0.534 CA 1.657 62 residues pruned to eliminate duplicates I: 16 12.001 1.931 0.617 0.443 0.867 0.667 CB 1.214 16 residues pruned to eliminate duplicates J: 60 28.115 2.184 0.376 0.346 0.898 0.475 CB 1.603 60 residues pruned to eliminate duplicates K: 34 25.618 2.095 0.825 0.411 0.879 0.485 CB 1.457 34 residues pruned to eliminate duplicates L: 10 14.447 2.010 0.735 0.471 0.889 0.667 C 1.600 10 residues pruned to eliminate duplicates M: 56 43.484 2.168 0.835 0.509 0.891 0.691 CB 1.639 44 residues pruned to eliminate duplicates N: 11 17.113 1.853 0.862 0.560 1.000 0.800 CB 1.479 11 residues pruned to eliminate duplicates O: 48 33.302 2.058 0.762 0.504 0.872 0.638 CB 1.531 48 residues pruned to eliminate duplicates P: 78 45.263 2.201 0.611 0.472 0.896 0.558 CB 1.670 78 residues pruned to eliminate duplicates Q: 48 38.278 2.146 0.761 0.550 0.915 0.681 CB 1.538 48 residues pruned to eliminate duplicates R: 57 34.299 2.158 0.542 0.447 0.893 0.482 CB 1.629 57 residues pruned to eliminate duplicates S: 21 14.985 1.866 0.509 0.496 0.900 0.500 CB 1.327 21 residues pruned to eliminate duplicates T: 8 8.308 1.847 0.477 0.389 1.000 0.429 CA 1.295 8 residues pruned to eliminate duplicates U: 12 10.873 2.077 0.319 0.385 0.909 0.364 CB 1.486 12 residues pruned to eliminate duplicates V: 24 10.925 2.002 0.234 0.250 0.826 0.478 CB 1.487 24 residues pruned to eliminate duplicates W: 23 14.681 1.980 0.345 0.373 0.955 0.545 CA 1.410 23 residues pruned to eliminate duplicates X: 58 36.702 2.143 0.707 0.513 0.842 0.596 CB 1.558 48 residues pruned to eliminate duplicates Y: 22 19.768 1.945 0.845 0.481 0.952 0.571 CB 1.287 22 residues pruned to eliminate duplicates Z: 37 28.740 2.140 0.566 0.499 0.917 0.667 CB 1.561 37 residues pruned to eliminate duplicates Z: 30 26.160 2.276 0.603 0.419 0.828 0.552 CB 1.751 30 residues pruned to eliminate duplicates Z: 52 34.403 2.164 0.658 0.432 0.843 0.569 CB 1.709 52 residues pruned to eliminate duplicates Z: 8 19.713 2.305 0.819 0.615 1.000 1.000 CA 1.594 8 residues pruned to eliminate duplicates Z: 55 39.291 2.186 0.616 0.481 0.907 0.630 CB 1.701 55 residues pruned to eliminate duplicates Z: 51 27.602 2.155 0.589 0.398 0.800 0.540 CA 1.586 51 residues pruned to eliminate duplicates Z: 15 19.271 2.046 0.809 0.497 0.857 0.643 CB 1.629 15 residues pruned to eliminate duplicates Z: 44 23.735 2.037 0.599 0.361 0.837 0.465 CB 1.541 5 residues pruned to eliminate duplicates Z: 17 16.821 1.899 0.679 0.626 0.875 0.688 CB 1.339 17 residues pruned to eliminate duplicates Z: 24 27.712 2.047 0.829 0.580 0.913 0.609 CB 1.564 24 residues pruned to eliminate duplicates Z: 23 15.695 2.148 0.265 0.336 0.909 0.455 CA 1.621 24 residues pruned to eliminate duplicates Z: 66 42.421 2.162 0.719 0.522 0.862 0.600 CB 1.608 66 residues pruned to eliminate duplicates Z: 35 25.606 1.971 0.748 0.450 0.882 0.441 CB 1.520 35 residues pruned to eliminate duplicates Z: 25 14.162 1.915 0.532 0.381 0.792 0.500 CA 1.413 25 residues pruned to eliminate duplicates Z: 46 39.342 2.147 0.792 0.522 0.933 0.733 CB 1.598 46 residues pruned to eliminate duplicates Z: 30 24.038 2.052 0.597 0.492 0.897 0.621 CB 1.532 30 residues pruned to eliminate duplicates Z: 18 7.277 1.724 0.050 0.293 0.882 0.471 CB 1.393 18 residues pruned to eliminate duplicates Z: 30 27.389 2.173 0.515 0.542 0.931 0.552 CB 1.592 30 residues pruned to eliminate duplicates Z: 31 29.078 2.132 0.638 0.520 0.967 0.667 CB 1.542 31 residues pruned to eliminate duplicates Z: 27 18.921 2.086 0.362 0.440 0.923 0.385 CB 1.506 27 residues pruned to eliminate duplicates Z: 22 24.116 2.126 0.533 0.605 0.905 0.619 CB 1.615 22 residues pruned to eliminate duplicates Z: 22 11.042 1.978 0.258 0.317 0.810 0.381 CA 1.464 22 residues pruned to eliminate duplicates Z: 58 38.718 2.179 0.684 0.479 0.860 0.614 CB 1.661 58 residues pruned to eliminate duplicates Z: 29 32.284 2.206 0.641 0.524 0.964 0.536 CA 1.706 29 residues pruned to eliminate duplicates Z: 6 2.142 1.219 0.157 0.606 0.800 0.400 N 0.768 6 residues pruned to eliminate duplicates Z: 45 33.384 2.118 0.688 0.484 0.932 0.614 CB 1.535 45 residues pruned to eliminate duplicates Z: 30 35.241 2.127 0.867 0.570 0.966 0.759 CB 1.595 30 residues pruned to eliminate duplicates Z: 23 23.850 2.071 0.691 0.514 0.909 0.636 CB 1.576 23 residues pruned to eliminate duplicates Z: 8 6.553 1.626 0.977 0.229 0.857 0.429 CA 1.233 8 residues pruned to eliminate duplicates Z: 39 25.479 2.138 0.712 0.364 0.816 0.500 CA 1.602 36 residues pruned to eliminate duplicates Z: 53 38.936 2.121 0.666 0.508 0.923 0.519 CA 1.642 26 residues pruned to eliminate duplicates Z: 9 14.945 2.135 0.940 0.539 0.875 0.750 CA 1.402 9 residues pruned to eliminate duplicates Z: 12 7.209 1.851 0.367 0.365 0.727 0.545 C 1.366 12 residues pruned to eliminate duplicates Z: 22 17.071 2.026 0.549 0.367 0.952 0.571 CA 1.439 22 residues pruned to eliminate duplicates Z: 13 9.463 1.962 0.318 0.536 0.750 0.750 CA 1.359 13 residues pruned to eliminate duplicates Z: 9 5.892 1.795 0.551 0.501 0.750 0.625 CA 0.996 9 residues pruned to eliminate duplicates Z: 43 36.374 2.163 0.658 0.524 0.929 0.619 CB 1.646 43 residues pruned to eliminate duplicates Z: 31 32.155 2.125 0.798 0.536 0.933 0.667 CB 1.589 31 residues pruned to eliminate duplicates Z: 24 16.386 2.234 0.261 0.338 0.870 0.391 CA 1.665 24 residues pruned to eliminate duplicates Z: 43 25.766 2.123 0.429 0.391 0.905 0.476 CA 1.625 43 residues pruned to eliminate duplicates Z: 49 34.038 2.087 0.699 0.557 0.854 0.646 CB 1.535 49 residues pruned to eliminate duplicates Z: 23 26.456 2.145 0.727 0.529 0.955 0.682 CB 1.551 23 residues pruned to eliminate duplicates Z: 32 23.214 2.038 0.658 0.429 0.806 0.613 CA 1.648 32 residues pruned to eliminate duplicates Z: 6 3.854 1.513 0.371 0.441 1.000 0.400 CB 0.883 5 residues pruned to eliminate duplicates Z: 22 22.512 2.152 0.694 0.525 0.952 0.619 CB 1.380 22 residues pruned to eliminate duplicates Z: 32 21.979 2.115 0.617 0.432 0.871 0.484 CB 1.422 32 residues pruned to eliminate duplicates Z: 15 15.123 2.089 0.696 0.344 0.857 0.571 CA 1.577 11 residues pruned to eliminate duplicates Z: 36 24.009 2.067 0.592 0.529 0.886 0.629 CB 1.354 36 residues pruned to eliminate duplicates Z: 58 40.682 2.161 0.712 0.511 0.895 0.614 CB 1.610 58 residues pruned to eliminate duplicates Z: 16 24.198 2.095 0.995 0.649 0.867 0.733 CB 1.502 16 residues pruned to eliminate duplicates Z: 33 25.647 1.980 0.644 0.455 0.938 0.719 CB 1.555 33 residues pruned to eliminate duplicates Z: 27 22.495 2.129 0.550 0.427 0.885 0.500 CA 1.630 27 residues pruned to eliminate duplicates Z: 79 46.846 2.173 0.707 0.503 0.897 0.590 CB 1.589 79 residues pruned to eliminate duplicates Z: 24 13.169 2.010 0.346 0.338 0.826 0.522 CB 1.466 24 residues pruned to eliminate duplicates Z: 44 35.395 2.130 0.695 0.548 0.930 0.721 CB 1.533 44 residues pruned to eliminate duplicates Z: 11 12.388 1.928 0.582 0.547 0.800 0.800 CA 1.534 11 residues pruned to eliminate duplicates Z: 8 3.620 1.928 0.536 0.126 0.571 0.286 CA 1.291 8 residues pruned to eliminate duplicates Z: 28 22.372 2.109 0.707 0.455 0.815 0.556 CB 1.537 28 residues pruned to eliminate duplicates Z: 6 4.407 1.646 0.682 0.394 0.800 0.400 CB 0.995 6 residues pruned to eliminate duplicates Z: 6 5.373 1.523 -0.123 0.829 1.000 0.800 O 1.355 Z: 12 12.280 1.942 0.249 0.570 1.000 0.818 CB 1.426 12 residues pruned to eliminate duplicates Z: 19 15.491 1.954 0.538 0.369 1.000 0.611 CB 1.398 18 residues pruned to eliminate duplicates Z: 8 2.415 1.432 0.435 0.341 0.714 0.571 CB 0.739 Z: 37 30.581 2.190 0.656 0.461 0.889 0.667 CB 1.645 37 residues pruned to eliminate duplicates Z: 49 32.375 2.128 0.574 0.502 0.896 0.625 CB 1.555 49 residues pruned to eliminate duplicates Z: 31 34.341 2.218 0.832 0.515 0.933 0.633 CB 1.629 31 residues pruned to eliminate duplicates Z: 9 5.654 1.613 0.142 0.466 0.875 0.375 C 1.284 9 residues pruned to eliminate duplicates Z: 30 24.501 2.023 0.625 0.513 0.966 0.586 CA 1.414 30 residues pruned to eliminate duplicates Z: 6 2.665 1.256 0.213 0.660 0.800 0.800 N 0.843 Z: 6 6.025 2.029 -0.097 0.529 1.000 0.400 CB 1.429 6 residues pruned to eliminate duplicates Z: 14 16.431 1.965 0.720 0.452 1.000 0.692 CA 1.417 15 residues pruned to eliminate duplicates Z: 9 8.528 1.819 0.344 0.487 0.875 0.750 CA 1.428 9 residues pruned to eliminate duplicates Z: 20 20.261 1.946 0.691 0.438 1.000 0.789 CA 1.507 20 residues pruned to eliminate duplicates Z: 27 25.975 2.198 0.709 0.503 0.846 0.615 CB 1.598 27 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 32 20.076 1.966 0.440 0.400 0.968 0.452 CB 1.462 32 residues pruned to eliminate duplicates Z: 49 28.689 2.107 0.625 0.346 0.896 0.521 CB 1.595 49 residues pruned to eliminate duplicates Z: 30 18.861 2.001 0.461 0.386 0.966 0.517 CA 1.401 30 residues pruned to eliminate duplicates Z: 23 14.242 2.043 0.324 0.346 0.818 0.364 CA 1.622 23 residues pruned to eliminate duplicates Z: 21 21.449 2.196 0.485 0.438 0.950 0.550 CA 1.649 22 residues pruned to eliminate duplicates Z: 6 3.727 1.744 0.697 0.300 0.600 0.400 CA 1.174 6 residues pruned to eliminate duplicates Z: 21 19.851 2.160 0.597 0.379 0.900 0.600 CA 1.627 21 residues pruned to eliminate duplicates Z: 6 3.729 1.441 0.816 0.291 0.800 0.600 CA 1.007 6 residues pruned to eliminate duplicates Z: 98 43.348 2.148 0.546 0.422 0.897 0.526 CB 1.602 98 residues pruned to eliminate duplicates Z: 98 48.210 2.177 0.588 0.445 0.907 0.577 CA 1.651 97 residues pruned to eliminate duplicates Z: 6 4.118 1.518 0.465 0.351 1.000 0.800 CB 0.973 6 residues pruned to eliminate duplicates Z: 32 36.583 2.274 0.862 0.509 0.903 0.677 CA 1.702 32 residues pruned to eliminate duplicates Z: 10 16.352 2.011 0.714 0.591 1.000 0.778 CA 1.450 10 residues pruned to eliminate duplicates Z: 83 44.586 2.210 0.651 0.443 0.878 0.524 CB 1.629 83 residues pruned to eliminate duplicates Z: 54 31.929 2.123 0.608 0.455 0.849 0.509 CB 1.584 54 residues pruned to eliminate duplicates Z: 22 17.685 2.164 0.664 0.367 0.810 0.524 CB 1.527 22 residues pruned to eliminate duplicates Z: 11 20.796 2.206 0.559 0.658 1.000 0.500 CB 1.651 11 residues pruned to eliminate duplicates Z: 26 21.326 2.144 0.586 0.405 0.880 0.360 CB 1.574 26 residues pruned to eliminate duplicates Z: 60 30.973 2.164 0.428 0.424 0.915 0.475 CB 1.543 60 residues pruned to eliminate duplicates Z: 31 28.998 2.264 0.586 0.444 0.933 0.467 CB 1.674 31 residues pruned to eliminate duplicates Z: 21 20.289 2.169 0.623 0.458 0.900 0.550 CB 1.494 21 residues pruned to eliminate duplicates Z: 23 19.338 2.171 0.533 0.404 0.864 0.455 CB 1.585 23 residues pruned to eliminate duplicates Z: 26 24.812 2.175 0.698 0.482 0.880 0.560 CB 1.555 26 residues pruned to eliminate duplicates Z: 26 18.796 2.227 0.605 0.335 0.760 0.480 CB 1.656 26 residues pruned to eliminate duplicates Z: 29 22.756 2.039 0.599 0.456 0.893 0.607 CB 1.546 29 residues pruned to eliminate duplicates Z: 26 24.743 2.192 0.595 0.479 0.920 0.560 CB 1.571 26 residues pruned to eliminate duplicates Z: 27 27.048 2.182 0.683 0.478 0.885 0.731 CB 1.669 27 residues pruned to eliminate duplicates Z: 30 21.843 2.163 0.474 0.402 0.897 0.448 CB 1.572 30 residues pruned to eliminate duplicates Z: 20 18.115 2.227 0.497 0.421 0.895 0.474 CB 1.513 20 residues pruned to eliminate duplicates Z: 45 22.619 2.182 0.359 0.345 0.841 0.409 CB 1.619 45 residues pruned to eliminate duplicates Z: 66 33.721 2.192 0.466 0.411 0.892 0.554 CB 1.602 66 residues pruned to eliminate duplicates Z: 44 26.113 2.216 0.539 0.379 0.791 0.488 CB 1.681 44 residues pruned to eliminate duplicates Z: 26 27.200 2.280 0.727 0.412 0.880 0.480 CB 1.721 26 residues pruned to eliminate duplicates Z: 25 29.751 2.338 0.734 0.404 0.917 0.500 CB 1.807 25 residues pruned to eliminate duplicates Z: 55 36.867 2.238 0.550 0.447 0.907 0.537 CA 1.684 55 residues pruned to eliminate duplicates Z: 27 23.149 2.259 0.672 0.378 0.808 0.500 CB 1.696 27 residues pruned to eliminate duplicates Z: 34 26.328 2.129 0.630 0.388 0.879 0.455 CA 1.691 34 residues pruned to eliminate duplicates Z: 78 41.732 2.192 0.551 0.457 0.870 0.545 CB 1.679 78 residues pruned to eliminate duplicates Z: 57 35.683 2.159 0.501 0.454 0.946 0.571 CA 1.629 57 residues pruned to eliminate duplicates Z: 55 34.821 2.210 0.548 0.445 0.870 0.574 CA 1.683 55 residues pruned to eliminate duplicates Z: 17 18.119 2.143 0.742 0.414 0.875 0.562 CA 1.517 17 residues pruned to eliminate duplicates Z: 55 36.497 2.204 0.600 0.450 0.870 0.519 CB 1.704 55 residues pruned to eliminate duplicates Z: 27 21.472 2.181 0.512 0.448 0.846 0.615 CA 1.591 27 residues pruned to eliminate duplicates Z: 28 16.315 2.005 0.605 0.292 0.815 0.481 CB 1.513 28 residues pruned to eliminate duplicates Z: 72 43.527 2.197 0.693 0.430 0.901 0.577 CB 1.656 72 residues pruned to eliminate duplicates Z: 77 42.809 2.163 0.653 0.460 0.855 0.579 CB 1.673 77 residues pruned to eliminate duplicates Z: 56 33.761 2.201 0.625 0.422 0.836 0.527 CB 1.650 56 residues pruned to eliminate duplicates Z: 48 35.352 2.156 0.695 0.503 0.894 0.596 CB 1.573 48 residues pruned to eliminate duplicates Z: 47 36.140 2.186 0.668 0.519 0.891 0.630 CB 1.609 47 residues pruned to eliminate duplicates Z: 63 43.807 2.223 0.681 0.459 0.903 0.484 CB 1.719 63 residues pruned to eliminate duplicates Z: 46 34.891 2.181 0.514 0.515 0.933 0.644 CB 1.663 46 residues pruned to eliminate duplicates Z: 58 39.270 2.113 0.679 0.522 0.912 0.702 CB 1.572 58 residues pruned to eliminate duplicates Z: 45 33.651 2.199 0.553 0.483 0.909 0.614 CB 1.662 45 residues pruned to eliminate duplicates Z: 32 24.769 2.084 0.545 0.506 0.903 0.484 CB 1.520 32 residues pruned to eliminate duplicates Z: 48 35.093 2.194 0.620 0.514 0.894 0.617 CB 1.589 48 residues pruned to eliminate duplicates Z: 40 30.777 2.156 0.621 0.492 0.846 0.564 CB 1.681 40 residues pruned to eliminate duplicates Z: 58 33.358 2.065 0.672 0.469 0.895 0.544 CB 1.476 58 residues pruned to eliminate duplicates Z: 47 33.773 2.184 0.606 0.469 0.891 0.652 CB 1.645 47 residues pruned to eliminate duplicates Z: 48 33.407 2.158 0.608 0.475 0.936 0.617 CB 1.538 48 residues pruned to eliminate duplicates Z: 39 31.323 2.155 0.528 0.529 0.921 0.658 CB 1.628 39 residues pruned to eliminate duplicates Z: 38 23.667 2.113 0.441 0.469 0.892 0.514 CB 1.480 38 residues pruned to eliminate duplicates Z: 31 31.194 2.145 0.709 0.506 0.967 0.633 CB 1.598 31 residues pruned to eliminate duplicates Z: 20 22.558 2.192 0.438 0.488 1.000 0.579 CA 1.662 20 residues pruned to eliminate duplicates Z: 41 35.623 2.057 0.770 0.571 0.950 0.650 CB 1.520 41 residues pruned to eliminate duplicates Z: 53 39.815 2.189 0.657 0.480 0.923 0.615 CA 1.682 53 residues pruned to eliminate duplicates Z: 23 20.975 2.070 0.501 0.522 0.864 0.636 CB 1.630 23 residues pruned to eliminate duplicates Z: 23 26.112 2.070 0.792 0.491 0.909 0.591 CB 1.666 23 residues pruned to eliminate duplicates Z: 23 24.459 2.113 0.703 0.497 0.909 0.682 CB 1.599 23 residues pruned to eliminate duplicates Z: 23 26.000 2.125 0.770 0.479 0.955 0.682 CB 1.577 23 residues pruned to eliminate duplicates Z: 23 24.716 2.170 0.746 0.492 0.909 0.591 CB 1.543 23 residues pruned to eliminate duplicates Z: 23 25.876 2.137 0.669 0.504 0.909 0.682 CB 1.694 23 residues pruned to eliminate duplicates Z: 30 31.236 2.170 0.710 0.530 0.966 0.724 CA 1.571 30 residues pruned to eliminate duplicates Z: 56 45.131 2.185 0.780 0.521 0.909 0.691 CB 1.686 56 residues pruned to eliminate duplicates Z: 45 38.394 2.131 0.787 0.532 0.886 0.682 CB 1.662 45 residues pruned to eliminate duplicates Z: 30 33.311 2.187 0.757 0.568 0.966 0.793 CB 1.562 30 residues pruned to eliminate duplicates 99 residues left after pruning, divided into chains as follows: A: 22 B: 77 CC for partial structure against native data = 36.83 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 1 used as input for final density modification = 0.300, Contrast = 0.415, Connect. = 0.741 for dens.mod. cycle 1 = 0.301, Contrast = 0.470, Connect. = 0.759 for dens.mod. cycle 2 = 0.301, Contrast = 0.568, Connect. = 0.794 for dens.mod. cycle 3 = 0.301, Contrast = 0.572, Connect. = 0.796 for dens.mod. cycle 4 = 0.301, Contrast = 0.581, Connect. = 0.799 for dens.mod. cycle 5 = 0.301, Contrast = 0.584, Connect. = 0.800 for dens.mod. cycle 6 = 0.301, Contrast = 0.589, Connect. = 0.802 for dens.mod. cycle 7 = 0.301, Contrast = 0.592, Connect. = 0.803 for dens.mod. cycle 8 = 0.301, Contrast = 0.596, Connect. = 0.804 for dens.mod. cycle 9 = 0.301, Contrast = 0.598, Connect. = 0.805 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 3.78 - 2.97 - 2.58 - 2.34 - 2.16 - 2.03 - 1.93 - 1.84 - 1.77 - 1.71 0.717 0.663 0.680 0.645 0.666 0.673 0.625 0.555 0.454 0.448 0.889 0.817 0.822 0.771 0.785 0.779 0.721 0.630 0.510 0.498 N 1292 1296 1311 1292 1340 1297 1259 1332 1270 1212 Estimated mean FOM = 0.614 Pseudo-free CC = 64.17 % Best trace (cycle 1 with CC 37.20%) was saved as ./2b8m-1.7-parrot-noncs/2b8m-1.7-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.2 - Setup, data input and phasing 1.1 - FFTs and peak-searches 5.1 - Sphere of influence 0.1 - Rest of density modification 0.0 - Alpha-helix search 359.6 - Tripeptide search 2494.5 - Chain tracing 0.0 - NCS analysis 2.2 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 22:49:37 Total time: 2862.99 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 47.92 Used memory is bytes: 1239680