null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 16:26:49 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-hancs/2b8m-1.7-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./2b8m-1.7-parrot-hancs/2b8m-1.7-parrot-hancs.ins Phases from ./2b8m-1.7-parrot-hancs/2b8m-1.7-parrot-hancs.phi Native data from ./2b8m-1.7-parrot-hancs/2b8m-1.7-parrot-hancs.hkl Listing output to ./2b8m-1.7-parrot-hancs/2b8m-1.7-parrot-hancs.lst Phases output to ./2b8m-1.7-parrot-hancs/2b8m-1.7-parrot-hancs.phs Poly-Ala trace output to ./2b8m-1.7-parrot-hancs/2b8m-1.7-parrot-hancs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 31 2 1 Allowed origin shift code: 10 12901 Reflections read from file ./2b8m-1.7-parrot-hancs/2b8m-1.7-parrot-hancs.phi 12901 Reflections read from file ./2b8m-1.7-parrot-hancs/2b8m-1.7-parrot-hancs.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 ?? ** = 0.300, Contrast = 0.372, Connect. = 0.762 for dens.mod. cycle 1 = 0.300, Contrast = 0.435, Connect. = 0.772 for dens.mod. cycle 2 = 0.300, Contrast = 0.516, Connect. = 0.791 for dens.mod. cycle 3 = 0.300, Contrast = 0.538, Connect. = 0.796 for dens.mod. cycle 4 = 0.300, Contrast = 0.550, Connect. = 0.799 for dens.mod. cycle 5 = 0.300, Contrast = 0.559, Connect. = 0.801 for dens.mod. cycle 6 = 0.300, Contrast = 0.564, Connect. = 0.802 for dens.mod. cycle 7 = 0.300, Contrast = 0.569, Connect. = 0.803 for dens.mod. cycle 8 = 0.300, Contrast = 0.572, Connect. = 0.804 for dens.mod. cycle 9 = 0.300, Contrast = 0.576, Connect. = 0.804 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 687 peaks > 0.5 sigma used to seed fragment search Space for about 125 unique residues taking solvent into account 130 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 28 13.955 1.930 0.555 0.301 0.852 0.593 CB 1.312 B: 23 17.988 1.919 0.800 0.458 1.000 0.636 CB 1.159 30 residues pruned to eliminate duplicates C: 34 27.087 2.041 0.841 0.508 0.879 0.606 CB 1.417 D: 11 16.311 1.794 1.101 0.500 1.000 0.500 C 1.369 5 residues pruned to eliminate duplicates E: 16 18.527 2.066 0.823 0.482 0.867 0.600 CB 1.493 F: 20 15.695 2.014 0.447 0.435 0.895 0.526 CB 1.478 5 residues pruned to eliminate duplicates G: 32 21.343 2.003 0.857 0.396 0.871 0.484 CB 1.321 32 residues pruned to eliminate duplicates H: 22 16.824 1.943 0.777 0.422 0.810 0.619 CB 1.424 22 residues pruned to eliminate duplicates I: 21 18.828 2.004 0.691 0.506 0.950 0.750 CB 1.299 21 residues pruned to eliminate duplicates J: 15 13.654 1.796 0.721 0.416 0.857 0.643 C 1.503 K: 32 24.452 2.037 1.026 0.445 0.839 0.548 CB 1.343 27 residues pruned to eliminate duplicates L: 22 12.208 1.920 0.535 0.355 0.905 0.619 CB 1.169 22 residues pruned to eliminate duplicates M: 29 32.455 2.102 1.016 0.554 0.964 0.750 CB 1.424 29 residues pruned to eliminate duplicates N: 23 19.947 2.012 0.449 0.456 1.000 0.500 CB 1.525 38 residues pruned to eliminate duplicates O: 16 20.859 1.948 0.958 0.441 1.000 0.600 CB 1.500 17 residues pruned to eliminate duplicates P: 15 14.073 1.977 0.540 0.478 0.857 0.500 CB 1.473 7 residues pruned to eliminate duplicates Q: 30 29.865 2.094 0.777 0.519 0.966 0.655 CB 1.514 29 residues pruned to eliminate duplicates R: 18 23.884 2.197 1.105 0.413 0.824 0.706 CB 1.666 36 residues pruned to eliminate duplicates S: 43 27.641 2.035 0.900 0.408 0.857 0.500 CB 1.417 43 residues pruned to eliminate duplicates T: 31 31.777 2.038 0.867 0.529 0.967 0.633 CB 1.533 14 residues pruned to eliminate duplicates U: 18 18.470 2.013 0.674 0.490 0.882 0.647 CA 1.522 18 residues pruned to eliminate duplicates V: 8 15.442 2.063 0.875 0.512 1.000 0.714 CA 1.490 8 residues pruned to eliminate duplicates W: 45 28.283 2.066 0.752 0.449 0.841 0.523 CB 1.476 45 residues pruned to eliminate duplicates X: 10 9.183 1.850 0.885 0.483 0.778 0.667 CA 1.148 10 residues pruned to eliminate duplicates Y: 16 21.036 1.978 0.906 0.656 0.933 0.667 CB 1.336 16 residues pruned to eliminate duplicates Z: 8 13.987 2.110 0.532 0.695 1.000 0.857 CA 1.369 8 residues pruned to eliminate duplicates Z: 57 33.495 2.003 0.834 0.458 0.893 0.607 CB 1.425 34 residues pruned to eliminate duplicates Z: 21 13.908 1.943 0.776 0.346 0.800 0.550 CB 1.332 21 residues pruned to eliminate duplicates Z: 60 35.134 1.990 0.754 0.489 0.932 0.661 CB 1.421 60 residues pruned to eliminate duplicates Z: 23 25.197 1.997 0.779 0.538 0.955 0.727 CB 1.526 23 residues pruned to eliminate duplicates Z: 13 12.989 1.869 0.822 0.531 0.833 0.667 CA 1.281 13 residues pruned to eliminate duplicates Z: 30 28.766 2.140 0.962 0.466 0.862 0.586 CB 1.528 30 residues pruned to eliminate duplicates Z: 17 15.615 2.092 0.267 0.487 0.938 0.625 CB 1.591 17 residues pruned to eliminate duplicates Z: 14 16.051 2.001 0.918 0.444 0.846 0.769 CB 1.453 14 residues pruned to eliminate duplicates Z: 37 33.497 2.131 1.073 0.450 0.861 0.528 CB 1.546 37 residues pruned to eliminate duplicates Z: 35 28.426 1.965 0.926 0.474 0.882 0.647 CB 1.499 35 residues pruned to eliminate duplicates Z: 6 4.659 1.518 0.713 0.288 0.800 0.600 O 1.270 6 residues pruned to eliminate duplicates Z: 30 26.682 2.112 1.157 0.444 0.828 0.586 CB 1.392 30 residues pruned to eliminate duplicates Z: 14 16.033 1.727 0.843 0.633 0.923 0.769 CB 1.336 14 residues pruned to eliminate duplicates Z: 16 10.851 1.956 0.369 0.429 0.933 0.400 CB 1.207 16 residues pruned to eliminate duplicates Z: 13 13.665 1.883 0.346 0.530 1.000 0.667 CA 1.510 13 residues pruned to eliminate duplicates Z: 16 17.129 2.030 0.858 0.476 0.800 0.733 CA 1.502 16 residues pruned to eliminate duplicates Z: 17 19.109 1.930 0.738 0.565 0.875 0.625 CA 1.529 17 residues pruned to eliminate duplicates Z: 22 16.393 1.873 0.756 0.437 0.952 0.571 CB 1.218 22 residues pruned to eliminate duplicates Z: 21 16.690 1.930 0.620 0.428 0.900 0.600 CB 1.430 21 residues pruned to eliminate duplicates Z: 32 27.664 2.046 0.910 0.447 0.903 0.452 CB 1.486 32 residues pruned to eliminate duplicates Z: 33 24.542 2.052 0.523 0.529 0.938 0.688 CB 1.439 33 residues pruned to eliminate duplicates Z: 46 31.004 1.952 0.830 0.497 0.911 0.711 CB 1.425 46 residues pruned to eliminate duplicates Z: 16 13.427 1.909 0.547 0.464 0.933 0.733 CB 1.305 16 residues pruned to eliminate duplicates Z: 12 11.214 1.768 0.918 0.418 0.818 0.545 CA 1.327 12 residues pruned to eliminate duplicates Z: 45 32.879 2.027 0.924 0.515 0.909 0.614 CB 1.378 45 residues pruned to eliminate duplicates Z: 15 15.829 2.009 0.710 0.434 0.857 0.500 CB 1.537 15 residues pruned to eliminate duplicates Z: 12 14.712 2.059 0.673 0.479 0.818 0.636 CA 1.608 12 residues pruned to eliminate duplicates Z: 24 12.899 1.855 0.640 0.373 0.957 0.696 CB 1.059 24 residues pruned to eliminate duplicates Z: 16 28.493 2.128 1.070 0.623 0.933 0.800 CB 1.594 16 residues pruned to eliminate duplicates Z: 13 17.279 1.857 0.833 0.595 1.000 0.667 CB 1.338 13 residues pruned to eliminate duplicates Z: 14 14.789 1.957 0.654 0.579 0.846 0.692 CB 1.389 14 residues pruned to eliminate duplicates Z: 31 20.369 1.918 0.557 0.525 0.900 0.667 CB 1.350 31 residues pruned to eliminate duplicates Z: 7 11.529 2.032 0.739 0.699 0.833 0.833 CA 1.333 7 residues pruned to eliminate duplicates Z: 8 13.636 2.090 0.694 0.660 0.857 0.714 CA 1.465 8 residues pruned to eliminate duplicates Z: 18 16.576 1.975 0.849 0.456 0.941 0.588 CB 1.224 18 residues pruned to eliminate duplicates Z: 10 9.789 2.130 1.212 0.235 0.667 0.333 CB 1.412 10 residues pruned to eliminate duplicates Z: 38 28.405 1.925 0.761 0.510 0.892 0.541 CB 1.530 38 residues pruned to eliminate duplicates Z: 18 12.058 1.802 0.824 0.417 0.941 0.412 CB 1.030 18 residues pruned to eliminate duplicates Z: 8 12.787 1.941 1.005 0.367 1.000 0.857 CB 1.433 8 residues pruned to eliminate duplicates Z: 7 2.561 1.665 0.339 0.446 0.667 0.500 CA 0.743 9 residues pruned to eliminate duplicates Z: 27 19.342 2.057 0.391 0.493 0.962 0.654 CB 1.389 27 residues pruned to eliminate duplicates Z: 7 7.944 1.704 0.883 0.422 0.833 0.500 CB 1.315 Z: 24 12.964 1.882 0.649 0.411 0.783 0.522 CB 1.222 24 residues pruned to eliminate duplicates Z: 14 20.222 2.070 1.043 0.517 0.923 0.615 CB 1.413 14 residues pruned to eliminate duplicates Z: 14 13.869 2.033 1.006 0.325 0.846 0.538 CA 1.351 14 residues pruned to eliminate duplicates Z: 9 3.378 1.386 0.020 0.539 0.875 0.625 N 0.930 Z: 22 18.194 2.060 0.845 0.433 0.810 0.619 CB 1.383 22 residues pruned to eliminate duplicates Z: 14 9.961 1.808 0.866 0.246 0.769 0.385 CB 1.427 14 residues pruned to eliminate duplicates Z: 31 17.699 2.017 0.753 0.368 0.833 0.400 CB 1.263 31 residues pruned to eliminate duplicates Z: 6 11.096 1.960 0.583 0.643 1.000 0.400 CB 1.399 6 residues pruned to eliminate duplicates Z: 31 29.776 1.992 0.752 0.534 1.000 0.667 CB 1.508 31 residues pruned to eliminate duplicates Z: 19 14.754 1.824 0.627 0.436 0.944 0.722 CB 1.326 19 residues pruned to eliminate duplicates Z: 9 16.243 1.875 1.257 0.616 0.875 0.750 CA 1.390 9 residues pruned to eliminate duplicates Z: 7 4.776 1.647 0.666 0.296 0.833 0.333 C 1.071 7 residues pruned to eliminate duplicates Z: 6 4.878 1.715 0.978 0.671 0.800 0.800 CB 0.686 Z: 10 7.481 1.781 0.180 0.467 0.889 0.667 CA 1.380 10 residues pruned to eliminate duplicates Z: 16 12.474 1.931 0.651 0.391 0.933 0.733 CB 1.215 16 residues pruned to eliminate duplicates Z: 11 11.180 1.891 0.435 0.409 1.000 0.600 CB 1.432 11 residues pruned to eliminate duplicates Z: 17 19.277 2.046 0.578 0.605 0.938 0.750 CB 1.440 17 residues pruned to eliminate duplicates Z: 6 3.412 1.599 0.398 0.261 0.800 0.600 CB 1.121 Z: 32 27.844 2.001 0.668 0.544 0.903 0.613 CB 1.590 32 residues pruned to eliminate duplicates 97 residues left after pruning, divided into chains as follows: A: 97 CC for partial structure against native data = 36.84 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.392, Connect. = 0.744 for dens.mod. cycle 1 = 0.300, Contrast = 0.449, Connect. = 0.764 for dens.mod. cycle 2 = 0.300, Contrast = 0.541, Connect. = 0.794 for dens.mod. cycle 3 = 0.300, Contrast = 0.549, Connect. = 0.798 for dens.mod. cycle 4 = 0.300, Contrast = 0.558, Connect. = 0.800 for dens.mod. cycle 5 = 0.300, Contrast = 0.562, Connect. = 0.802 for dens.mod. cycle 6 = 0.300, Contrast = 0.568, Connect. = 0.803 for dens.mod. cycle 7 = 0.300, Contrast = 0.571, Connect. = 0.804 for dens.mod. cycle 8 = 0.300, Contrast = 0.574, Connect. = 0.805 for dens.mod. cycle 9 = 0.300, Contrast = 0.576, Connect. = 0.806 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 734 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 22.970 2.149 0.668 0.422 0.952 0.571 CB 1.592 B: 31 21.803 2.040 0.585 0.356 0.933 0.700 CA 1.542 22 residues pruned to eliminate duplicates C: 16 29.525 2.092 1.085 0.514 1.000 0.600 C 1.724 17 residues pruned to eliminate duplicates D: 27 17.212 2.010 0.574 0.353 0.846 0.577 CB 1.479 27 residues pruned to eliminate duplicates E: 60 33.666 2.095 0.661 0.393 0.898 0.458 CB 1.570 30 residues pruned to eliminate duplicates F: 9 10.418 1.791 0.588 0.449 1.000 0.625 C 1.365 9 residues pruned to eliminate duplicates G: 38 32.932 2.165 0.775 0.506 0.838 0.514 CB 1.672 H: 72 39.191 2.152 0.717 0.442 0.859 0.577 CB 1.555 65 residues pruned to eliminate duplicates I: 40 24.637 2.114 0.589 0.431 0.795 0.564 CB 1.587 38 residues pruned to eliminate duplicates J: 56 38.584 2.114 0.694 0.491 0.927 0.655 CB 1.582 47 residues pruned to eliminate duplicates K: 24 23.606 2.050 0.828 0.508 0.870 0.609 CB 1.498 9 residues pruned to eliminate duplicates L: 9 16.626 2.098 0.975 0.504 0.875 0.625 CA 1.615 9 residues pruned to eliminate duplicates M: 22 17.806 2.058 0.555 0.458 0.810 0.476 CA 1.566 22 residues pruned to eliminate duplicates N: 38 31.660 2.174 0.731 0.536 0.892 0.622 CB 1.497 38 residues pruned to eliminate duplicates O: 16 25.763 2.160 0.974 0.479 0.933 0.467 C 1.708 16 residues pruned to eliminate duplicates P: 14 21.968 2.149 0.802 0.567 0.923 0.615 CB 1.597 14 residues pruned to eliminate duplicates Q: 30 20.916 2.104 0.757 0.383 0.759 0.586 CB 1.569 30 residues pruned to eliminate duplicates R: 14 19.121 2.204 0.675 0.537 0.846 0.462 CB 1.637 14 residues pruned to eliminate duplicates S: 46 35.107 2.206 0.770 0.392 0.911 0.511 CB 1.648 46 residues pruned to eliminate duplicates T: 29 33.738 2.202 0.892 0.552 1.000 0.750 CB 1.455 29 residues pruned to eliminate duplicates U: 32 25.518 2.193 0.612 0.467 0.871 0.548 CB 1.539 32 residues pruned to eliminate duplicates V: 32 24.322 2.083 0.611 0.401 0.903 0.484 CB 1.601 32 residues pruned to eliminate duplicates W: 14 14.896 2.183 0.488 0.444 0.923 0.385 CB 1.460 14 residues pruned to eliminate duplicates X: 55 39.573 2.168 0.880 0.470 0.870 0.574 CB 1.564 55 residues pruned to eliminate duplicates Y: 29 32.293 2.191 0.844 0.545 0.964 0.786 CB 1.499 30 residues pruned to eliminate duplicates Z: 32 31.226 2.184 0.759 0.438 0.903 0.484 CB 1.723 32 residues pruned to eliminate duplicates Z: 15 15.648 1.927 0.726 0.508 0.857 0.643 CA 1.456 15 residues pruned to eliminate duplicates Z: 55 39.085 2.157 0.774 0.502 0.926 0.611 CB 1.499 55 residues pruned to eliminate duplicates Z: 25 24.108 2.002 0.948 0.496 0.917 0.583 CA 1.382 15 residues pruned to eliminate duplicates Z: 30 21.807 2.060 0.444 0.492 0.862 0.552 CB 1.591 30 residues pruned to eliminate duplicates Z: 25 28.904 2.214 0.804 0.533 0.875 0.542 CB 1.634 25 residues pruned to eliminate duplicates Z: 11 8.470 1.848 0.526 0.461 0.900 0.700 CB 1.098 10 residues pruned to eliminate duplicates Z: 22 23.932 2.137 0.816 0.454 0.952 0.524 CB 1.480 22 residues pruned to eliminate duplicates Z: 83 49.150 2.196 0.725 0.460 0.915 0.524 CB 1.632 83 residues pruned to eliminate duplicates Z: 24 20.577 2.064 0.573 0.345 1.000 0.609 CB 1.564 24 residues pruned to eliminate duplicates Z: 21 19.826 1.990 1.021 0.505 0.800 0.450 CB 1.371 21 residues pruned to eliminate duplicates Z: 10 15.848 1.965 0.835 0.688 0.889 0.778 C 1.388 10 residues pruned to eliminate duplicates Z: 21 18.822 1.967 0.676 0.532 0.850 0.600 CA 1.456 21 residues pruned to eliminate duplicates Z: 9 4.122 1.773 0.089 0.315 0.750 0.375 CB 1.234 9 residues pruned to eliminate duplicates Z: 29 35.611 2.191 0.818 0.585 1.000 0.750 CB 1.557 29 residues pruned to eliminate duplicates Z: 21 16.749 1.917 0.654 0.406 0.900 0.450 CB 1.449 21 residues pruned to eliminate duplicates Z: 25 17.131 1.970 0.701 0.373 0.917 0.625 CB 1.305 25 residues pruned to eliminate duplicates Z: 18 22.341 2.224 0.546 0.495 0.941 0.529 CB 1.683 18 residues pruned to eliminate duplicates Z: 16 11.467 1.731 0.610 0.401 0.867 0.600 CB 1.360 16 residues pruned to eliminate duplicates Z: 15 20.705 2.214 0.508 0.548 0.929 0.714 CA 1.703 15 residues pruned to eliminate duplicates Z: 46 36.489 2.119 0.831 0.554 0.867 0.711 CB 1.535 46 residues pruned to eliminate duplicates Z: 49 31.816 2.141 0.643 0.474 0.875 0.562 CB 1.532 49 residues pruned to eliminate duplicates Z: 13 22.012 2.089 0.787 0.548 1.000 0.667 CA 1.624 13 residues pruned to eliminate duplicates Z: 28 34.045 2.213 0.845 0.547 0.963 0.741 CB 1.592 28 residues pruned to eliminate duplicates Z: 15 18.037 2.036 0.794 0.552 0.929 0.643 CB 1.352 15 residues pruned to eliminate duplicates Z: 12 14.273 1.789 0.805 0.536 1.000 0.545 CB 1.286 12 residues pruned to eliminate duplicates Z: 28 18.979 1.936 0.673 0.409 0.852 0.370 CB 1.457 28 residues pruned to eliminate duplicates Z: 6 3.275 1.611 0.103 0.316 0.800 0.400 CA 1.261 Z: 9 5.927 1.414 0.565 0.465 0.875 0.625 CA 1.121 9 residues pruned to eliminate duplicates Z: 43 30.827 2.183 0.632 0.391 0.905 0.452 CB 1.657 49 residues pruned to eliminate duplicates Z: 23 23.198 1.996 0.704 0.531 0.909 0.545 CA 1.550 23 residues pruned to eliminate duplicates Z: 20 20.088 2.149 0.795 0.389 0.842 0.474 CB 1.597 20 residues pruned to eliminate duplicates Z: 6 3.633 1.304 0.529 0.645 1.000 0.600 C 0.711 Z: 9 15.157 2.121 0.947 0.546 0.875 0.750 CA 1.418 Z: 16 23.996 2.264 0.521 0.603 1.000 0.733 CB 1.630 16 residues pruned to eliminate duplicates Z: 13 14.788 1.906 0.723 0.578 0.917 0.750 CA 1.316 13 residues pruned to eliminate duplicates Z: 9 7.004 1.797 0.559 0.564 0.750 0.625 CA 1.108 Z: 9 11.676 2.118 0.304 0.565 0.875 0.875 CA 1.604 9 residues pruned to eliminate duplicates Z: 9 13.134 2.068 0.705 0.335 1.000 0.500 CA 1.577 9 residues pruned to eliminate duplicates Z: 14 20.689 2.029 0.779 0.566 0.923 0.846 CB 1.616 14 residues pruned to eliminate duplicates Z: 7 11.158 1.848 0.884 0.622 0.833 0.667 CB 1.399 7 residues pruned to eliminate duplicates Z: 45 26.663 2.115 0.602 0.363 0.864 0.523 CB 1.592 63 residues pruned to eliminate duplicates Z: 8 2.946 1.562 -0.019 0.377 1.000 0.714 N 0.829 Z: 16 14.812 1.589 1.114 0.661 0.867 0.600 CA 1.132 16 residues pruned to eliminate duplicates Z: 15 21.598 2.151 0.880 0.452 0.929 0.571 CA 1.614 15 residues pruned to eliminate duplicates Z: 12 18.844 1.871 0.973 0.733 0.909 0.727 CB 1.373 12 residues pruned to eliminate duplicates Z: 15 10.002 1.744 0.734 0.286 0.857 0.357 CB 1.312 15 residues pruned to eliminate duplicates Z: 6 3.908 1.315 0.639 0.575 1.000 0.600 CA 0.754 Z: 23 22.533 1.988 0.725 0.472 1.000 0.909 CB 1.441 23 residues pruned to eliminate duplicates Z: 24 19.323 2.013 0.550 0.411 0.913 0.565 CB 1.554 24 residues pruned to eliminate duplicates Z: 40 29.549 2.103 0.840 0.366 0.897 0.615 CB 1.573 40 residues pruned to eliminate duplicates Z: 16 20.803 2.113 0.678 0.535 1.000 0.800 CA 1.463 16 residues pruned to eliminate duplicates Z: 51 39.727 2.206 0.744 0.515 0.880 0.640 CB 1.634 51 residues pruned to eliminate duplicates Z: 24 15.459 2.006 0.518 0.301 0.913 0.609 CB 1.447 24 residues pruned to eliminate duplicates Z: 22 26.353 2.075 0.846 0.491 1.000 0.619 CB 1.515 22 residues pruned to eliminate duplicates Z: 6 16.452 2.058 0.955 0.828 1.000 1.000 CA 1.377 6 residues pruned to eliminate duplicates Z: 8 18.819 2.223 0.720 0.792 1.000 0.857 CB 1.440 8 residues pruned to eliminate duplicates Z: 7 10.024 1.920 0.713 0.352 1.000 0.500 N 1.459 7 residues pruned to eliminate duplicates Z: 28 34.481 2.217 0.882 0.562 1.000 0.741 CB 1.497 28 residues pruned to eliminate duplicates Z: 37 31.552 2.151 0.658 0.469 1.000 0.583 CB 1.521 37 residues pruned to eliminate duplicates Z: 16 16.097 1.927 0.518 0.521 0.933 0.600 CA 1.492 16 residues pruned to eliminate duplicates Z: 23 18.113 1.986 0.627 0.462 0.864 0.545 CB 1.439 23 residues pruned to eliminate duplicates Z: 24 23.046 2.092 0.578 0.443 0.957 0.652 CA 1.613 24 residues pruned to eliminate duplicates Z: 9 12.139 2.104 0.721 0.368 0.875 0.625 CA 1.561 Z: 43 28.409 2.117 0.629 0.446 0.857 0.548 CB 1.569 43 residues pruned to eliminate duplicates Z: 48 30.794 2.189 0.579 0.397 0.894 0.532 CB 1.621 48 residues pruned to eliminate duplicates Z: 11 8.483 2.014 0.557 0.267 0.800 0.400 CA 1.394 11 residues pruned to eliminate duplicates Z: 16 13.227 1.768 0.778 0.378 0.867 0.467 CB 1.428 16 residues pruned to eliminate duplicates Z: 14 16.540 2.119 0.696 0.455 0.846 0.538 CB 1.580 14 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 5.283 2.007 0.237 0.486 1.000 1.000 CA 0.965 6 residues pruned to eliminate duplicates Z: 23 20.161 2.112 0.598 0.415 0.909 0.591 CB 1.531 23 residues pruned to eliminate duplicates Z: 22 21.404 2.142 0.665 0.437 0.905 0.524 CB 1.545 22 residues pruned to eliminate duplicates Z: 24 18.009 2.081 0.492 0.429 0.913 0.478 CB 1.425 24 residues pruned to eliminate duplicates Z: 31 23.787 2.065 0.688 0.403 0.900 0.633 CB 1.534 31 residues pruned to eliminate duplicates Z: 22 20.927 2.142 0.574 0.440 0.952 0.619 CB 1.513 22 residues pruned to eliminate duplicates Z: 19 20.492 2.203 0.694 0.421 0.889 0.667 CB 1.581 19 residues pruned to eliminate duplicates Z: 22 20.371 2.117 0.568 0.411 0.952 0.714 CB 1.543 22 residues pruned to eliminate duplicates Z: 28 18.728 1.994 0.628 0.337 0.889 0.593 CA 1.493 28 residues pruned to eliminate duplicates Z: 21 23.320 2.193 0.676 0.437 0.950 0.650 CB 1.594 21 residues pruned to eliminate duplicates Z: 22 23.314 2.143 0.595 0.448 1.000 0.571 CB 1.571 22 residues pruned to eliminate duplicates Z: 30 26.943 2.087 0.803 0.422 0.897 0.655 CA 1.607 30 residues pruned to eliminate duplicates Z: 28 23.658 2.074 0.517 0.428 1.000 0.444 CA 1.559 28 residues pruned to eliminate duplicates Z: 28 17.607 2.065 0.692 0.350 0.852 0.593 CB 1.340 28 residues pruned to eliminate duplicates Z: 22 20.563 2.086 0.639 0.404 0.952 0.571 CB 1.524 22 residues pruned to eliminate duplicates Z: 29 18.840 2.003 0.773 0.266 0.893 0.500 CB 1.466 29 residues pruned to eliminate duplicates Z: 6 8.350 1.917 0.535 0.567 1.000 0.600 CB 1.189 6 residues pruned to eliminate duplicates Z: 35 32.082 2.114 0.833 0.442 0.971 0.676 CB 1.553 35 residues pruned to eliminate duplicates Z: 16 20.835 2.086 0.883 0.383 1.000 0.533 CB 1.550 16 residues pruned to eliminate duplicates Z: 17 23.666 2.093 0.806 0.485 0.938 0.438 C 1.695 17 residues pruned to eliminate duplicates Z: 15 25.192 2.149 0.822 0.510 1.000 0.429 C 1.702 15 residues pruned to eliminate duplicates Z: 41 36.058 2.187 0.804 0.430 0.950 0.525 CB 1.636 41 residues pruned to eliminate duplicates Z: 35 30.499 2.147 0.799 0.398 0.912 0.412 CB 1.653 35 residues pruned to eliminate duplicates Z: 16 25.610 2.069 1.058 0.475 0.933 0.533 C 1.706 16 residues pruned to eliminate duplicates Z: 15 24.299 2.152 0.843 0.480 1.000 0.429 C 1.671 15 residues pruned to eliminate duplicates Z: 16 19.949 2.072 1.053 0.359 0.867 0.400 CB 1.626 16 residues pruned to eliminate duplicates Z: 33 33.870 2.245 0.858 0.422 0.875 0.469 CB 1.778 33 residues pruned to eliminate duplicates Z: 82 48.731 2.216 0.715 0.472 0.901 0.556 CB 1.627 51 residues pruned to eliminate duplicates Z: 6 4.237 1.647 0.434 0.287 0.800 0.200 C 1.275 6 residues pruned to eliminate duplicates Z: 31 20.768 2.118 0.546 0.364 0.800 0.533 CB 1.675 31 residues pruned to eliminate duplicates Z: 20 28.363 2.273 0.837 0.406 1.000 0.632 CB 1.720 20 residues pruned to eliminate duplicates Z: 27 20.594 1.999 0.687 0.419 0.885 0.577 CB 1.473 27 residues pruned to eliminate duplicates Z: 21 16.180 2.076 0.745 0.361 0.800 0.450 CB 1.450 21 residues pruned to eliminate duplicates Z: 20 17.888 2.147 0.461 0.405 0.842 0.526 CB 1.717 20 residues pruned to eliminate duplicates Z: 56 43.772 2.228 0.827 0.471 0.891 0.527 CB 1.675 56 residues pruned to eliminate duplicates Z: 22 19.893 2.239 0.557 0.387 0.810 0.476 CB 1.733 22 residues pruned to eliminate duplicates Z: 37 36.354 2.252 0.771 0.437 0.944 0.528 CB 1.717 37 residues pruned to eliminate duplicates Z: 36 45.104 2.295 1.040 0.479 0.943 0.571 CB 1.764 36 residues pruned to eliminate duplicates Z: 41 35.315 2.215 0.854 0.461 0.875 0.525 CB 1.617 41 residues pruned to eliminate duplicates Z: 30 19.159 1.984 0.661 0.400 0.862 0.586 CB 1.391 30 residues pruned to eliminate duplicates Z: 13 19.880 2.152 0.842 0.451 0.917 0.583 CB 1.661 Z: 6 4.895 1.677 0.230 0.377 1.000 0.600 CA 1.209 Z: 7 4.098 1.573 0.132 0.355 1.000 0.167 CA 1.098 7 residues pruned to eliminate duplicates Z: 40 29.553 2.136 0.741 0.454 0.897 0.615 CB 1.487 40 residues pruned to eliminate duplicates Z: 30 26.898 2.127 0.636 0.530 0.897 0.621 CB 1.555 30 residues pruned to eliminate duplicates Z: 22 21.030 2.054 0.631 0.500 0.905 0.714 CB 1.513 22 residues pruned to eliminate duplicates Z: 43 31.877 2.155 0.683 0.470 0.857 0.476 CB 1.631 43 residues pruned to eliminate duplicates Z: 47 35.133 2.091 0.647 0.531 0.957 0.630 CB 1.526 47 residues pruned to eliminate duplicates Z: 29 36.721 2.218 0.811 0.558 1.000 0.607 CB 1.634 29 residues pruned to eliminate duplicates Z: 70 40.007 2.117 0.714 0.480 0.884 0.594 CB 1.531 70 residues pruned to eliminate duplicates Z: 31 22.343 1.987 0.718 0.441 0.933 0.600 CB 1.361 31 residues pruned to eliminate duplicates Z: 45 32.248 2.133 0.633 0.512 0.886 0.591 CB 1.557 45 residues pruned to eliminate duplicates Z: 29 29.090 2.179 0.677 0.520 0.929 0.571 CB 1.588 29 residues pruned to eliminate duplicates Z: 21 21.484 2.174 0.434 0.412 1.000 0.550 CA 1.690 21 residues pruned to eliminate duplicates Z: 30 34.761 2.163 0.915 0.508 0.966 0.621 CA 1.601 49 residues pruned to eliminate duplicates Z: 6 6.746 1.668 0.858 0.384 1.000 0.600 CB 1.101 Z: 6 6.329 1.907 0.462 0.301 1.000 0.200 CA 1.268 6 residues pruned to eliminate duplicates Z: 30 33.524 2.108 0.831 0.563 1.000 0.621 CA 1.517 36 residues pruned to eliminate duplicates Z: 31 32.678 2.106 0.785 0.539 0.967 0.667 CB 1.581 31 residues pruned to eliminate duplicates Z: 15 18.540 1.943 0.997 0.527 0.857 0.714 C 1.451 15 residues pruned to eliminate duplicates Z: 26 26.339 2.192 0.747 0.453 0.880 0.520 CB 1.641 26 residues pruned to eliminate duplicates Z: 15 16.695 1.934 0.870 0.539 0.857 0.714 CA 1.386 15 residues pruned to eliminate duplicates Z: 31 29.595 2.113 0.609 0.542 0.967 0.600 CB 1.578 31 residues pruned to eliminate duplicates 102 residues left after pruning, divided into chains as follows: A: 102 CC for partial structure against native data = 38.07 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.383, Connect. = 0.742 for dens.mod. cycle 1 = 0.300, Contrast = 0.435, Connect. = 0.761 for dens.mod. cycle 2 = 0.300, Contrast = 0.533, Connect. = 0.795 for dens.mod. cycle 3 = 0.300, Contrast = 0.543, Connect. = 0.798 for dens.mod. cycle 4 = 0.300, Contrast = 0.553, Connect. = 0.800 for dens.mod. cycle 5 = 0.300, Contrast = 0.560, Connect. = 0.801 for dens.mod. cycle 6 = 0.300, Contrast = 0.565, Connect. = 0.802 for dens.mod. cycle 7 = 0.300, Contrast = 0.569, Connect. = 0.803 for dens.mod. cycle 8 = 0.300, Contrast = 0.572, Connect. = 0.804 for dens.mod. cycle 9 = 0.300, Contrast = 0.575, Connect. = 0.805 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 745 peaks > 0.5 sigma used to seed fragment search Space for about 125 unique residues taking solvent into account 135 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 27 19.067 2.027 0.508 0.380 0.923 0.615 CB 1.505 B: 36 27.312 2.103 0.800 0.398 0.943 0.486 CB 1.439 27 residues pruned to eliminate duplicates C: 23 17.999 2.054 0.482 0.399 0.909 0.500 CB 1.543 23 residues pruned to eliminate duplicates D: 50 30.788 2.085 0.596 0.384 0.898 0.612 CA 1.663 35 residues pruned to eliminate duplicates E: 10 13.825 2.131 0.899 0.459 0.889 0.667 CA 1.336 F: 22 21.379 2.137 0.541 0.429 0.952 0.667 CA 1.601 22 residues pruned to eliminate duplicates G: 22 22.046 2.161 0.484 0.454 0.952 0.619 CA 1.650 22 residues pruned to eliminate duplicates H: 30 25.210 2.031 0.817 0.523 0.862 0.793 CB 1.439 10 residues pruned to eliminate duplicates I: 46 31.209 2.155 0.589 0.442 0.889 0.556 CB 1.622 15 residues pruned to eliminate duplicates J: 52 34.730 2.150 0.711 0.430 0.941 0.588 CB 1.510 52 residues pruned to eliminate duplicates K: 47 40.057 2.226 0.771 0.573 0.891 0.630 CB 1.567 38 residues pruned to eliminate duplicates L: 18 12.748 2.021 0.430 0.441 0.765 0.412 CA 1.487 18 residues pruned to eliminate duplicates M: 9 16.843 2.289 0.956 0.534 0.875 0.750 CA 1.470 9 residues pruned to eliminate duplicates N: 58 41.995 2.153 0.779 0.501 0.912 0.561 CB 1.589 105 residues pruned to eliminate duplicates O: 48 30.762 2.151 0.625 0.474 0.872 0.660 CB 1.511 48 residues pruned to eliminate duplicates P: 24 23.670 2.186 0.624 0.459 0.913 0.435 CB 1.587 24 residues pruned to eliminate duplicates Q: 12 14.017 2.010 0.788 0.550 0.727 0.636 CA 1.540 12 residues pruned to eliminate duplicates R: 27 19.035 2.003 0.485 0.367 0.923 0.654 CA 1.568 S: 38 20.256 2.044 0.561 0.361 0.838 0.514 CB 1.447 15 residues pruned to eliminate duplicates T: 25 26.870 2.156 0.803 0.494 0.875 0.708 CA 1.623 25 residues pruned to eliminate duplicates U: 37 31.557 2.163 0.656 0.503 0.889 0.611 CB 1.647 20 residues pruned to eliminate duplicates V: 44 36.290 2.191 0.665 0.532 0.907 0.605 CB 1.621 44 residues pruned to eliminate duplicates W: 26 23.290 2.224 0.670 0.355 0.840 0.440 CB 1.746 26 residues pruned to eliminate duplicates X: 57 40.966 2.208 0.783 0.446 0.929 0.571 CB 1.584 57 residues pruned to eliminate duplicates Y: 58 32.913 2.128 0.673 0.422 0.860 0.439 CB 1.546 58 residues pruned to eliminate duplicates Z: 6 4.654 1.383 0.550 0.800 0.800 0.800 CB 0.934 Z: 39 28.012 2.084 0.592 0.516 0.895 0.526 CA 1.507 29 residues pruned to eliminate duplicates Z: 30 33.788 2.191 0.747 0.550 0.966 0.759 CB 1.617 30 residues pruned to eliminate duplicates Z: 23 17.482 2.069 0.485 0.417 0.909 0.545 CB 1.454 23 residues pruned to eliminate duplicates Z: 17 27.190 2.210 0.897 0.532 0.938 0.562 CB 1.676 17 residues pruned to eliminate duplicates Z: 52 34.276 2.145 0.642 0.488 0.922 0.608 CB 1.496 45 residues pruned to eliminate duplicates Z: 9 13.757 2.151 0.833 0.546 0.875 0.750 CA 1.348 9 residues pruned to eliminate duplicates Z: 32 28.230 2.033 0.839 0.542 0.871 0.710 CB 1.494 32 residues pruned to eliminate duplicates Z: 16 22.699 1.962 0.981 0.543 0.933 0.600 CB 1.549 16 residues pruned to eliminate duplicates Z: 31 28.177 2.151 0.580 0.503 0.933 0.600 CA 1.616 31 residues pruned to eliminate duplicates Z: 10 15.931 2.057 0.584 0.649 0.889 0.667 CB 1.596 10 residues pruned to eliminate duplicates Z: 31 26.935 2.118 0.611 0.493 0.967 0.633 CA 1.501 31 residues pruned to eliminate duplicates Z: 46 41.229 2.215 0.933 0.498 0.844 0.556 CB 1.703 22 residues pruned to eliminate duplicates Z: 35 25.957 2.019 0.508 0.441 1.000 0.529 CB 1.553 62 residues pruned to eliminate duplicates Z: 19 21.658 2.087 0.551 0.569 0.944 0.667 CA 1.562 19 residues pruned to eliminate duplicates Z: 46 34.922 2.161 0.608 0.512 0.933 0.689 CB 1.585 46 residues pruned to eliminate duplicates Z: 24 20.157 2.015 0.731 0.448 0.826 0.652 CA 1.539 24 residues pruned to eliminate duplicates Z: 34 18.778 2.060 0.477 0.431 0.758 0.545 CB 1.523 34 residues pruned to eliminate duplicates Z: 17 14.850 1.868 0.434 0.550 0.875 0.562 CB 1.508 17 residues pruned to eliminate duplicates Z: 10 18.226 2.203 0.507 0.620 1.000 0.667 CA 1.634 10 residues pruned to eliminate duplicates Z: 6 3.469 1.421 0.550 0.499 0.800 0.600 CA 0.881 Z: 21 27.642 2.138 0.861 0.562 1.000 0.700 CB 1.462 29 residues pruned to eliminate duplicates Z: 66 36.195 2.107 0.615 0.408 0.923 0.508 CB 1.575 66 residues pruned to eliminate duplicates Z: 72 42.394 2.192 0.671 0.474 0.887 0.592 CB 1.589 69 residues pruned to eliminate duplicates Z: 56 36.952 2.166 0.632 0.471 0.927 0.564 CB 1.566 56 residues pruned to eliminate duplicates Z: 13 12.860 1.888 0.648 0.421 0.917 0.500 CA 1.413 13 residues pruned to eliminate duplicates Z: 27 28.249 2.140 0.727 0.501 0.885 0.654 CB 1.693 27 residues pruned to eliminate duplicates Z: 12 17.182 2.088 0.809 0.591 0.818 0.545 CB 1.537 12 residues pruned to eliminate duplicates Z: 49 34.212 2.148 0.644 0.486 0.896 0.542 CB 1.582 49 residues pruned to eliminate duplicates Z: 23 22.982 1.970 0.685 0.540 1.000 0.682 CB 1.419 23 residues pruned to eliminate duplicates Z: 48 33.682 2.186 0.525 0.500 0.936 0.596 CA 1.573 48 residues pruned to eliminate duplicates Z: 9 6.860 1.649 0.444 0.674 0.875 0.750 CA 0.991 9 residues pruned to eliminate duplicates Z: 16 21.902 2.165 0.596 0.553 0.933 0.600 CB 1.665 16 residues pruned to eliminate duplicates Z: 30 22.033 1.979 0.758 0.409 0.897 0.552 CB 1.443 30 residues pruned to eliminate duplicates Z: 24 23.007 2.075 0.630 0.527 0.913 0.652 CB 1.513 24 residues pruned to eliminate duplicates Z: 22 18.388 2.081 0.544 0.410 0.905 0.524 CB 1.517 22 residues pruned to eliminate duplicates Z: 24 15.927 2.098 0.459 0.331 0.870 0.478 CA 1.501 24 residues pruned to eliminate duplicates Z: 19 17.913 2.101 0.756 0.450 0.833 0.556 CB 1.445 19 residues pruned to eliminate duplicates Z: 9 14.305 2.170 0.870 0.534 0.875 0.750 CA 1.378 9 residues pruned to eliminate duplicates Z: 45 34.557 2.110 0.697 0.517 0.909 0.614 CA 1.573 45 residues pruned to eliminate duplicates Z: 13 16.141 1.796 0.726 0.604 1.000 0.667 C 1.361 13 residues pruned to eliminate duplicates Z: 14 16.978 2.018 0.546 0.559 0.923 0.846 CA 1.543 Z: 65 39.292 2.219 0.702 0.436 0.844 0.594 CB 1.648 65 residues pruned to eliminate duplicates Z: 21 15.385 1.965 0.440 0.429 0.850 0.500 CA 1.539 21 residues pruned to eliminate duplicates Z: 6 2.990 1.346 0.591 0.324 1.000 0.400 CA 0.758 6 residues pruned to eliminate duplicates Z: 52 37.603 2.164 0.596 0.527 0.902 0.647 CB 1.647 52 residues pruned to eliminate duplicates Z: 15 13.220 1.961 0.623 0.476 0.929 0.643 CB 1.226 15 residues pruned to eliminate duplicates Z: 10 11.016 1.947 0.627 0.639 0.778 0.778 CA 1.308 10 residues pruned to eliminate duplicates Z: 14 9.785 1.825 0.796 0.267 0.846 0.462 CB 1.275 14 residues pruned to eliminate duplicates 6 1.596 1.738 -0.123 0.322 0.600 0.400 CB 0.949 ? Z: 50 29.328 2.142 0.600 0.408 0.878 0.531 CB 1.535 44 residues pruned to eliminate duplicates Z: 19 16.456 2.084 0.543 0.442 0.944 0.667 CA 1.356 19 residues pruned to eliminate duplicates Z: 26 16.479 1.994 0.569 0.362 0.880 0.600 CB 1.389 26 residues pruned to eliminate duplicates Z: 12 14.499 2.001 0.697 0.509 0.818 0.545 CB 1.560 12 residues pruned to eliminate duplicates 7 1.893 1.265 0.244 0.425 0.833 0.500 N 0.636 ? Z: 31 32.936 2.129 0.750 0.567 0.967 0.667 CB 1.565 31 residues pruned to eliminate duplicates Z: 10 13.667 2.005 0.628 0.575 0.889 0.889 CA 1.461 10 residues pruned to eliminate duplicates Z: 22 26.976 2.166 0.713 0.521 1.000 0.571 CA 1.554 22 residues pruned to eliminate duplicates Z: 11 16.066 2.040 0.781 0.662 0.900 0.800 CB 1.338 11 residues pruned to eliminate duplicates Z: 9 17.875 1.836 1.304 0.713 1.000 0.750 CB 1.231 9 residues pruned to eliminate duplicates Z: 19 17.334 2.162 0.559 0.282 0.889 0.444 CA 1.743 19 residues pruned to eliminate duplicates Z: 18 19.790 2.114 0.674 0.502 0.824 0.529 CB 1.644 18 residues pruned to eliminate duplicates Z: 17 24.929 2.231 0.688 0.533 1.000 0.812 CA 1.602 17 residues pruned to eliminate duplicates Z: 38 27.139 2.087 0.656 0.432 0.946 0.541 CB 1.465 38 residues pruned to eliminate duplicates Z: 8 10.405 2.002 0.393 0.508 0.857 0.429 CA 1.633 8 residues pruned to eliminate duplicates Z: 11 6.910 1.585 0.195 0.597 0.900 0.400 CA 1.168 11 residues pruned to eliminate duplicates Z: 46 33.588 2.151 0.737 0.445 0.867 0.533 CB 1.635 46 residues pruned to eliminate duplicates Z: 7 4.763 1.602 0.225 0.534 0.833 0.667 N 1.150 Z: 10 10.982 1.892 0.558 0.570 0.778 0.667 CA 1.492 10 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 29 13.535 1.951 0.424 0.282 0.857 0.500 CB 1.373 29 residues pruned to eliminate duplicates Z: 23 16.691 2.077 0.348 0.402 0.909 0.545 CA 1.550 23 residues pruned to eliminate duplicates Z: 23 19.870 2.114 0.553 0.412 0.909 0.591 CB 1.556 23 residues pruned to eliminate duplicates Z: 6 3.016 1.576 0.284 0.309 0.800 0.600 CA 1.030 6 residues pruned to eliminate duplicates Z: 23 21.173 2.055 0.565 0.409 0.955 0.545 CB 1.617 24 residues pruned to eliminate duplicates Z: 6 3.545 1.453 0.682 0.347 1.000 0.600 C 0.766 6 residues pruned to eliminate duplicates Z: 51 30.217 2.141 0.553 0.361 0.880 0.560 CB 1.696 51 residues pruned to eliminate duplicates Z: 6 6.223 1.511 0.752 0.461 1.000 0.600 O 1.094 6 residues pruned to eliminate duplicates Z: 34 22.136 2.079 0.609 0.336 0.848 0.394 CB 1.623 34 residues pruned to eliminate duplicates Z: 10 12.194 1.971 0.549 0.314 1.000 0.222 CA 1.634 10 residues pruned to eliminate duplicates Z: 82 50.300 2.240 0.682 0.457 0.914 0.531 CB 1.696 82 residues pruned to eliminate duplicates Z: 18 22.312 2.066 0.773 0.421 0.941 0.529 CB 1.704 18 residues pruned to eliminate duplicates Z: 50 34.210 2.174 0.670 0.407 0.918 0.592 CB 1.616 50 residues pruned to eliminate duplicates Z: 68 35.597 2.153 0.531 0.437 0.896 0.478 CB 1.572 68 residues pruned to eliminate duplicates Z: 18 17.206 2.158 0.200 0.494 0.941 0.471 CB 1.722 18 residues pruned to eliminate duplicates Z: 38 25.126 2.062 0.572 0.411 0.919 0.541 CB 1.524 38 residues pruned to eliminate duplicates Z: 53 29.258 2.137 0.620 0.382 0.846 0.442 CB 1.571 53 residues pruned to eliminate duplicates Z: 6 7.396 1.627 0.642 0.497 1.000 0.800 C 1.242 6 residues pruned to eliminate duplicates Z: 62 33.781 2.195 0.589 0.424 0.836 0.607 CB 1.606 62 residues pruned to eliminate duplicates Z: 19 20.848 2.218 0.828 0.425 0.778 0.556 CB 1.685 19 residues pruned to eliminate duplicates Z: 21 21.728 2.162 0.894 0.408 0.850 0.550 CB 1.536 21 residues pruned to eliminate duplicates Z: 51 29.253 2.090 0.638 0.387 0.940 0.540 CB 1.450 51 residues pruned to eliminate duplicates Z: 45 33.721 2.157 0.707 0.456 0.864 0.568 CA 1.672 45 residues pruned to eliminate duplicates Z: 44 31.390 2.112 0.697 0.379 0.977 0.605 CB 1.556 44 residues pruned to eliminate duplicates Z: 20 16.048 2.086 0.465 0.358 0.842 0.474 CB 1.667 20 residues pruned to eliminate duplicates Z: 18 19.688 2.227 0.694 0.381 0.824 0.471 CB 1.745 18 residues pruned to eliminate duplicates Z: 25 28.577 2.283 0.825 0.419 0.875 0.500 CB 1.740 25 residues pruned to eliminate duplicates Z: 32 24.207 2.149 0.583 0.378 0.935 0.452 CB 1.555 32 residues pruned to eliminate duplicates Z: 63 36.811 2.170 0.660 0.411 0.903 0.565 CB 1.577 63 residues pruned to eliminate duplicates Z: 37 21.449 2.084 0.631 0.343 0.833 0.389 CB 1.496 37 residues pruned to eliminate duplicates Z: 73 45.634 2.211 0.722 0.464 0.875 0.583 CA 1.675 73 residues pruned to eliminate duplicates Z: 29 23.559 2.139 0.801 0.382 0.821 0.500 CB 1.594 29 residues pruned to eliminate duplicates Z: 22 23.240 2.236 0.694 0.372 0.857 0.571 CB 1.792 22 residues pruned to eliminate duplicates Z: 16 16.110 2.071 0.861 0.415 0.800 0.667 CA 1.476 16 residues pruned to eliminate duplicates Z: 38 24.558 2.074 0.661 0.407 0.838 0.541 CA 1.541 38 residues pruned to eliminate duplicates Z: 10 17.968 2.273 1.042 0.469 0.889 0.556 CA 1.499 10 residues pruned to eliminate duplicates Z: 14 17.020 2.203 0.770 0.453 0.846 0.615 CA 1.501 14 residues pruned to eliminate duplicates Z: 55 35.826 2.179 0.682 0.478 0.870 0.611 CB 1.563 55 residues pruned to eliminate duplicates Z: 10 17.630 2.115 1.041 0.464 0.889 0.778 CB 1.588 10 residues pruned to eliminate duplicates Z: 27 25.761 2.220 0.837 0.457 0.808 0.577 CB 1.603 27 residues pruned to eliminate duplicates Z: 55 40.143 2.218 0.699 0.460 0.907 0.574 CB 1.664 55 residues pruned to eliminate duplicates Z: 55 40.171 2.237 0.676 0.482 0.907 0.593 CA 1.636 55 residues pruned to eliminate duplicates Z: 57 38.322 2.204 0.713 0.481 0.857 0.554 CA 1.613 57 residues pruned to eliminate duplicates Z: 29 18.270 2.001 0.713 0.398 0.786 0.500 CA 1.428 29 residues pruned to eliminate duplicates Z: 67 40.899 2.162 0.741 0.473 0.864 0.621 CB 1.591 67 residues pruned to eliminate duplicates Z: 18 20.449 2.135 0.602 0.528 0.882 0.647 CB 1.598 18 residues pruned to eliminate duplicates Z: 32 21.987 2.174 0.504 0.451 0.839 0.452 CB 1.514 32 residues pruned to eliminate duplicates Z: 34 27.489 2.174 0.619 0.487 0.848 0.515 CA 1.623 34 residues pruned to eliminate duplicates Z: 19 18.607 2.131 0.808 0.507 0.833 0.611 CB 1.356 19 residues pruned to eliminate duplicates Z: 84 48.450 2.198 0.680 0.450 0.904 0.566 CB 1.677 84 residues pruned to eliminate duplicates Z: 54 44.334 2.239 0.801 0.480 0.925 0.585 CA 1.667 54 residues pruned to eliminate duplicates Z: 48 36.378 2.203 0.658 0.504 0.915 0.596 CB 1.582 48 residues pruned to eliminate duplicates Z: 46 35.223 2.156 0.715 0.485 0.911 0.622 CB 1.582 46 residues pruned to eliminate duplicates Z: 17 18.556 2.117 0.600 0.483 0.875 0.562 CB 1.593 17 residues pruned to eliminate duplicates Z: 57 39.938 2.154 0.844 0.470 0.875 0.607 CA 1.583 57 residues pruned to eliminate duplicates Z: 46 34.822 2.156 0.692 0.482 0.911 0.644 CA 1.591 46 residues pruned to eliminate duplicates Z: 40 28.450 2.113 0.751 0.456 0.846 0.487 CB 1.522 40 residues pruned to eliminate duplicates Z: 39 30.249 2.160 0.600 0.472 0.921 0.553 CB 1.587 39 residues pruned to eliminate duplicates Z: 47 33.169 2.164 0.641 0.479 0.913 0.652 CB 1.541 47 residues pruned to eliminate duplicates Z: 36 31.208 2.203 0.682 0.501 0.914 0.600 CB 1.555 36 residues pruned to eliminate duplicates Z: 77 51.882 2.209 0.744 0.499 0.921 0.579 CB 1.678 77 residues pruned to eliminate duplicates Z: 48 41.347 2.169 0.774 0.531 0.957 0.660 CB 1.588 48 residues pruned to eliminate duplicates Z: 14 14.077 2.127 0.424 0.484 0.923 0.615 CA 1.418 14 residues pruned to eliminate duplicates Z: 40 34.856 2.206 0.862 0.512 0.821 0.667 CB 1.637 40 residues pruned to eliminate duplicates Z: 32 27.920 2.121 0.653 0.451 0.935 0.581 CA 1.608 32 residues pruned to eliminate duplicates Z: 21 21.603 2.152 0.452 0.435 1.000 0.650 CB 1.653 21 residues pruned to eliminate duplicates Z: 22 28.694 2.224 0.770 0.496 0.952 0.524 CB 1.676 22 residues pruned to eliminate duplicates Z: 73 44.495 2.106 0.746 0.485 0.931 0.639 CB 1.557 73 residues pruned to eliminate duplicates Z: 29 34.628 2.270 0.663 0.563 1.000 0.643 CA 1.630 29 residues pruned to eliminate duplicates Z: 55 46.059 2.232 0.796 0.540 0.907 0.630 CB 1.657 55 residues pruned to eliminate duplicates Z: 37 31.239 2.163 0.642 0.501 0.917 0.528 CA 1.597 37 residues pruned to eliminate duplicates Z: 23 22.071 2.142 0.630 0.434 0.909 0.591 CA 1.587 23 residues pruned to eliminate duplicates Z: 30 32.202 2.204 0.692 0.528 0.931 0.724 CB 1.676 30 residues pruned to eliminate duplicates Z: 20 30.637 2.228 0.832 0.564 1.000 0.632 CB 1.619 20 residues pruned to eliminate duplicates Z: 33 33.036 2.129 0.744 0.532 0.938 0.625 CA 1.625 33 residues pruned to eliminate duplicates Z: 16 16.011 1.982 0.831 0.462 0.867 0.467 CA 1.366 16 residues pruned to eliminate duplicates Z: 47 43.508 2.172 0.868 0.553 0.913 0.630 CB 1.645 47 residues pruned to eliminate duplicates Z: 55 43.698 2.200 0.778 0.539 0.907 0.630 CB 1.613 55 residues pruned to eliminate duplicates Z: 30 34.730 2.250 0.705 0.541 0.931 0.724 CA 1.736 30 residues pruned to eliminate duplicates Z: 48 38.304 2.202 0.762 0.534 0.894 0.638 CB 1.559 48 residues pruned to eliminate duplicates Z: 55 45.073 2.200 0.892 0.533 0.889 0.685 CB 1.604 55 residues pruned to eliminate duplicates Z: 22 28.534 2.162 0.819 0.540 0.952 0.762 CA 1.599 22 residues pruned to eliminate duplicates Z: 39 34.163 2.108 0.764 0.510 0.947 0.632 CA 1.558 39 residues pruned to eliminate duplicates Z: 30 37.293 2.232 0.799 0.539 1.000 0.621 CA 1.660 30 residues pruned to eliminate duplicates Z: 57 42.566 2.193 0.784 0.519 0.893 0.607 CB 1.598 57 residues pruned to eliminate duplicates 102 residues left after pruning, divided into chains as follows: A: 25 B: 77 CC for partial structure against native data = 38.09 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.391, Connect. = 0.739 for dens.mod. cycle 1 = 0.300, Contrast = 0.444, Connect. = 0.758 for dens.mod. cycle 2 = 0.300, Contrast = 0.545, Connect. = 0.794 for dens.mod. cycle 3 = 0.300, Contrast = 0.553, Connect. = 0.798 for dens.mod. cycle 4 = 0.300, Contrast = 0.564, Connect. = 0.800 for dens.mod. cycle 5 = 0.300, Contrast = 0.567, Connect. = 0.801 for dens.mod. cycle 6 = 0.300, Contrast = 0.571, Connect. = 0.802 for dens.mod. cycle 7 = 0.300, Contrast = 0.575, Connect. = 0.804 for dens.mod. cycle 8 = 0.300, Contrast = 0.578, Connect. = 0.804 for dens.mod. cycle 9 = 0.300, Contrast = 0.580, Connect. = 0.804 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 751 peaks > 0.5 sigma used to seed fragment search Space for about 125 unique residues taking solvent into account 132 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 36 22.260 2.076 0.541 0.355 0.857 0.543 CB 1.605 B: 22 16.963 2.075 0.536 0.368 0.905 0.524 CB 1.478 22 residues pruned to eliminate duplicates C: 38 31.879 2.234 0.723 0.411 0.865 0.514 CB 1.728 16 residues pruned to eliminate duplicates D: 30 26.674 2.071 0.688 0.536 0.862 0.690 CA 1.587 10 residues pruned to eliminate duplicates E: 103 52.072 2.209 0.622 0.438 0.912 0.559 CA 1.682 78 residues pruned to eliminate duplicates F: 23 16.793 2.114 0.430 0.331 0.955 0.545 CB 1.492 23 residues pruned to eliminate duplicates G: 22 18.834 2.050 0.776 0.380 0.905 0.667 CA 1.418 21 residues pruned to eliminate duplicates H: 30 27.252 2.208 0.738 0.442 0.828 0.586 CB 1.692 30 residues pruned to eliminate duplicates I: 77 42.037 2.139 0.595 0.460 0.895 0.513 CB 1.645 39 residues pruned to eliminate duplicates J: 25 18.604 1.996 0.634 0.402 0.833 0.500 CB 1.549 25 residues pruned to eliminate duplicates K: 47 44.468 2.230 0.843 0.574 0.935 0.696 CB 1.590 47 residues pruned to eliminate duplicates L: 58 37.176 2.159 0.781 0.431 0.860 0.579 CB 1.600 57 residues pruned to eliminate duplicates M: 12 14.459 1.995 0.723 0.564 0.909 0.636 CB 1.312 12 residues pruned to eliminate duplicates N: 18 14.527 1.932 0.614 0.433 0.824 0.529 CA 1.471 18 residues pruned to eliminate duplicates O: 78 51.807 2.229 0.743 0.500 0.896 0.584 CB 1.697 78 residues pruned to eliminate duplicates P: 48 37.757 2.197 0.660 0.521 0.894 0.574 CA 1.654 48 residues pruned to eliminate duplicates Q: 17 18.102 2.041 0.657 0.393 0.938 0.625 CB 1.598 17 residues pruned to eliminate duplicates R: 39 33.030 2.185 0.560 0.514 0.921 0.632 CB 1.683 39 residues pruned to eliminate duplicates S: 26 18.467 2.011 0.612 0.346 0.880 0.440 CB 1.530 26 residues pruned to eliminate duplicates T: 49 31.675 2.162 0.595 0.397 0.938 0.604 CB 1.576 49 residues pruned to eliminate duplicates U: 31 33.132 2.202 0.694 0.583 0.900 0.633 CB 1.663 31 residues pruned to eliminate duplicates V: 61 35.242 2.127 0.710 0.391 0.900 0.550 CB 1.560 58 residues pruned to eliminate duplicates W: 30 27.616 2.149 0.618 0.518 0.897 0.621 CA 1.616 30 residues pruned to eliminate duplicates X: 55 37.902 2.165 0.593 0.536 0.870 0.630 CA 1.659 55 residues pruned to eliminate duplicates Y: 18 23.477 2.176 1.038 0.593 0.824 0.765 CB 1.427 18 residues pruned to eliminate duplicates Z: 48 34.382 2.187 0.624 0.495 0.872 0.574 CB 1.628 48 residues pruned to eliminate duplicates Z: 53 34.405 2.122 0.777 0.421 0.904 0.635 CB 1.520 57 residues pruned to eliminate duplicates Z: 15 16.717 2.044 0.571 0.533 0.857 0.714 CA 1.572 15 residues pruned to eliminate duplicates Z: 29 23.688 2.096 0.661 0.471 0.857 0.607 CA 1.545 16 residues pruned to eliminate duplicates Z: 31 33.983 2.199 0.862 0.538 0.900 0.800 CA 1.621 31 residues pruned to eliminate duplicates Z: 15 25.929 2.138 0.984 0.562 1.000 0.714 CA 1.539 15 residues pruned to eliminate duplicates Z: 34 22.299 2.094 0.638 0.436 0.818 0.455 CB 1.477 34 residues pruned to eliminate duplicates Z: 60 35.156 2.111 0.691 0.399 0.898 0.525 CB 1.588 60 residues pruned to eliminate duplicates Z: 74 35.470 2.141 0.559 0.399 0.877 0.507 CB 1.577 74 residues pruned to eliminate duplicates Z: 17 9.764 1.900 0.405 0.316 0.812 0.438 CA 1.379 17 residues pruned to eliminate duplicates Z: 27 15.307 1.949 0.362 0.312 0.962 0.500 CB 1.450 27 residues pruned to eliminate duplicates Z: 53 34.204 2.140 0.772 0.401 0.904 0.500 CB 1.536 53 residues pruned to eliminate duplicates Z: 9 14.649 2.177 0.841 0.546 0.875 0.750 CA 1.411 9 residues pruned to eliminate duplicates Z: 17 27.809 2.187 0.731 0.581 1.000 0.750 CB 1.699 17 residues pruned to eliminate duplicates Z: 41 33.752 2.182 0.629 0.479 0.925 0.625 CB 1.657 41 residues pruned to eliminate duplicates Z: 39 35.311 2.174 0.625 0.515 0.974 0.658 CA 1.640 39 residues pruned to eliminate duplicates Z: 50 38.573 2.212 0.556 0.554 0.898 0.551 CA 1.691 50 residues pruned to eliminate duplicates Z: 21 36.362 2.297 0.889 0.560 1.000 0.700 CA 1.768 21 residues pruned to eliminate duplicates Z: 27 17.458 2.055 0.353 0.422 0.846 0.500 C 1.578 27 residues pruned to eliminate duplicates Z: 6 5.526 1.512 0.780 0.412 1.000 0.600 CB 1.007 4 residues pruned to eliminate duplicates Z: 13 19.894 2.064 0.761 0.630 0.917 0.583 CB 1.526 13 residues pruned to eliminate duplicates Z: 9 9.499 1.878 0.948 0.643 0.750 0.625 CA 1.070 9 residues pruned to eliminate duplicates Z: 9 14.553 2.031 1.104 0.542 0.875 0.750 CA 1.320 9 residues pruned to eliminate duplicates Z: 27 28.745 2.140 0.714 0.498 0.962 0.462 CB 1.601 27 residues pruned to eliminate duplicates Z: 90 45.089 2.163 0.685 0.444 0.876 0.573 CB 1.585 57 residues pruned to eliminate duplicates Z: 23 13.044 1.933 0.396 0.377 0.773 0.500 CB 1.520 23 residues pruned to eliminate duplicates Z: 23 13.697 1.921 0.523 0.310 0.909 0.409 CA 1.356 23 residues pruned to eliminate duplicates Z: 9 6.077 1.716 0.467 0.555 0.750 0.625 CA 1.078 9 residues pruned to eliminate duplicates Z: 38 21.210 1.986 0.493 0.404 0.892 0.649 CB 1.458 38 residues pruned to eliminate duplicates Z: 13 11.099 1.940 0.690 0.227 0.917 0.500 CB 1.466 13 residues pruned to eliminate duplicates Z: 28 24.831 2.113 0.511 0.489 0.926 0.593 CB 1.634 28 residues pruned to eliminate duplicates Z: 22 22.956 2.064 0.646 0.510 0.952 0.619 CB 1.533 22 residues pruned to eliminate duplicates Z: 36 26.588 2.009 0.652 0.502 0.886 0.514 CB 1.526 36 residues pruned to eliminate duplicates Z: 23 17.518 2.025 0.797 0.384 0.773 0.500 CB 1.503 23 residues pruned to eliminate duplicates Z: 21 17.412 1.953 0.660 0.435 0.950 0.750 CA 1.352 21 residues pruned to eliminate duplicates Z: 60 40.709 2.134 0.624 0.489 0.966 0.678 CB 1.601 60 residues pruned to eliminate duplicates Z: 24 20.374 2.072 0.627 0.492 0.783 0.522 CB 1.623 24 residues pruned to eliminate duplicates Z: 75 44.304 2.198 0.658 0.495 0.851 0.581 CB 1.668 75 residues pruned to eliminate duplicates Z: 13 17.138 2.029 0.664 0.558 0.917 0.833 CA 1.510 13 residues pruned to eliminate duplicates Z: 28 26.988 2.177 0.675 0.476 0.889 0.593 CB 1.641 28 residues pruned to eliminate duplicates Z: 45 38.385 2.149 0.714 0.517 0.909 0.727 CA 1.699 45 residues pruned to eliminate duplicates Z: 14 11.491 1.828 0.616 0.485 0.846 0.308 CB 1.294 14 residues pruned to eliminate duplicates Z: 58 39.179 2.150 0.626 0.516 0.912 0.632 CB 1.602 58 residues pruned to eliminate duplicates Z: 24 24.540 2.131 0.593 0.543 0.913 0.652 CA 1.583 24 residues pruned to eliminate duplicates Z: 23 23.546 1.987 0.713 0.538 0.955 0.636 CA 1.488 23 residues pruned to eliminate duplicates Z: 57 34.262 2.141 0.571 0.422 0.911 0.571 CB 1.621 57 residues pruned to eliminate duplicates Z: 29 31.143 2.204 0.660 0.557 0.964 0.714 CA 1.578 29 residues pruned to eliminate duplicates Z: 7 2.961 1.556 -0.026 0.533 0.667 0.500 CB 1.158 7 residues pruned to eliminate duplicates Z: 8 5.753 1.494 0.316 0.731 0.857 0.571 CA 1.048 6 residues pruned to eliminate duplicates Z: 11 9.560 1.715 0.386 0.466 1.000 0.800 CB 1.317 11 residues pruned to eliminate duplicates Z: 11 6.754 1.697 0.644 0.292 0.800 0.500 CA 1.209 11 residues pruned to eliminate duplicates Z: 8 3.343 1.484 0.235 0.500 0.857 0.571 CB 0.805 Z: 45 33.964 2.176 0.641 0.500 0.886 0.591 CB 1.618 24 residues pruned to eliminate duplicates Z: 22 16.857 1.973 0.588 0.514 0.810 0.476 CA 1.431 22 residues pruned to eliminate duplicates Z: 17 17.170 1.779 0.918 0.633 0.938 0.750 CB 1.184 17 residues pruned to eliminate duplicates Z: 8 4.070 1.643 0.229 0.399 0.714 0.571 N 1.187 Z: 22 19.696 2.013 0.732 0.398 0.952 0.762 CA 1.441 22 residues pruned to eliminate duplicates Z: 9 18.328 2.013 1.238 0.689 0.875 0.875 CB 1.383 9 residues pruned to eliminate duplicates Z: 77 45.644 2.131 0.649 0.475 0.921 0.553 CB 1.659 68 residues pruned to eliminate duplicates Z: 37 31.483 2.129 0.676 0.466 0.944 0.583 CB 1.612 37 residues pruned to eliminate duplicates Z: 6 2.053 1.226 0.035 0.574 1.000 0.400 C 0.674 6 residues pruned to eliminate duplicates Z: 9 10.587 2.090 0.425 0.405 0.875 0.500 CA 1.588 9 residues pruned to eliminate duplicates Z: 10 6.821 1.696 0.371 0.303 1.000 0.444 C 1.219 10 residues pruned to eliminate duplicates Z: 9 4.127 1.848 0.264 0.200 0.750 0.625 CB 1.190 9 residues pruned to eliminate duplicates Z: 11 10.344 1.843 0.582 0.491 0.900 0.500 CA 1.258 11 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 27 20.902 2.147 0.495 0.306 0.962 0.462 CB 1.648 27 residues pruned to eliminate duplicates Z: 29 22.813 2.091 0.491 0.415 0.964 0.643 CB 1.566 29 residues pruned to eliminate duplicates Z: 24 17.751 2.036 0.475 0.398 0.957 0.565 CB 1.434 24 residues pruned to eliminate duplicates Z: 58 28.842 2.088 0.580 0.330 0.860 0.456 CA 1.622 58 residues pruned to eliminate duplicates Z: 60 32.954 2.156 0.520 0.399 0.898 0.576 CB 1.621 60 residues pruned to eliminate duplicates Z: 27 22.680 2.134 0.586 0.357 0.962 0.500 CB 1.594 27 residues pruned to eliminate duplicates Z: 61 32.156 2.173 0.588 0.373 0.867 0.600 CB 1.590 61 residues pruned to eliminate duplicates Z: 44 26.407 2.158 0.429 0.398 0.907 0.651 CB 1.602 44 residues pruned to eliminate duplicates Z: 55 33.514 2.222 0.566 0.373 0.889 0.463 CB 1.689 55 residues pruned to eliminate duplicates Z: 36 28.128 2.059 0.807 0.381 0.914 0.571 CB 1.586 34 residues pruned to eliminate duplicates Z: 6 5.019 1.789 0.573 0.242 0.800 0.400 CA 1.344 3 residues pruned to eliminate duplicates Z: 7 4.797 1.589 0.826 0.360 0.667 0.333 C 1.177 4 residues pruned to eliminate duplicates Z: 6 4.847 1.489 1.086 0.263 1.000 0.600 CB 0.915 Z: 6 2.800 1.472 0.683 0.257 0.800 0.400 N 0.835 Z: 6 7.381 1.721 1.148 0.418 0.800 0.600 CA 1.216 6 residues pruned to eliminate duplicates Z: 55 45.232 2.218 0.837 0.505 0.907 0.593 CB 1.656 55 residues pruned to eliminate duplicates Z: 30 21.447 2.126 0.711 0.432 0.793 0.621 CA 1.481 30 residues pruned to eliminate duplicates Z: 22 17.174 2.123 0.532 0.428 0.810 0.571 CB 1.535 22 residues pruned to eliminate duplicates Z: 20 15.652 2.010 0.479 0.440 0.842 0.421 CA 1.526 20 residues pruned to eliminate duplicates Z: 47 35.199 2.193 0.564 0.487 0.935 0.522 CA 1.640 47 residues pruned to eliminate duplicates Z: 78 46.313 2.178 0.708 0.454 0.896 0.584 CB 1.661 78 residues pruned to eliminate duplicates Z: 31 28.792 2.177 0.698 0.541 0.867 0.600 CB 1.576 31 residues pruned to eliminate duplicates Z: 29 15.416 1.905 0.708 0.353 0.750 0.464 CB 1.399 29 residues pruned to eliminate duplicates Z: 28 24.645 2.086 0.735 0.480 0.852 0.556 CB 1.569 28 residues pruned to eliminate duplicates Z: 18 22.211 2.105 0.830 0.599 0.882 0.765 CB 1.443 18 residues pruned to eliminate duplicates Z: 19 15.743 2.053 0.615 0.471 0.833 0.611 CB 1.383 19 residues pruned to eliminate duplicates Z: 39 24.409 2.153 0.451 0.410 0.895 0.553 CB 1.557 39 residues pruned to eliminate duplicates Z: 48 33.750 2.172 0.599 0.475 0.894 0.574 CB 1.627 48 residues pruned to eliminate duplicates Z: 77 47.454 2.171 0.648 0.479 0.921 0.579 CB 1.687 77 residues pruned to eliminate duplicates Z: 48 38.943 2.206 0.693 0.505 0.915 0.553 CB 1.654 48 residues pruned to eliminate duplicates Z: 55 41.462 2.211 0.707 0.508 0.907 0.593 CA 1.635 55 residues pruned to eliminate duplicates Z: 30 32.452 2.209 0.735 0.526 0.931 0.655 CA 1.646 30 residues pruned to eliminate duplicates Z: 78 45.837 2.197 0.691 0.444 0.909 0.597 CB 1.639 78 residues pruned to eliminate duplicates Z: 30 29.641 2.160 0.726 0.533 0.897 0.621 CB 1.594 30 residues pruned to eliminate duplicates Z: 55 33.628 2.135 0.580 0.461 0.870 0.537 CB 1.622 55 residues pruned to eliminate duplicates Z: 56 43.968 2.211 0.770 0.508 0.891 0.636 CB 1.687 56 residues pruned to eliminate duplicates Z: 79 45.258 2.146 0.686 0.500 0.885 0.551 CB 1.601 79 residues pruned to eliminate duplicates Z: 48 33.984 2.180 0.630 0.483 0.872 0.553 CB 1.627 48 residues pruned to eliminate duplicates Z: 30 33.964 2.200 0.700 0.505 1.000 0.586 CA 1.678 30 residues pruned to eliminate duplicates Z: 45 33.239 2.170 0.640 0.509 0.886 0.591 CA 1.574 45 residues pruned to eliminate duplicates Z: 29 35.156 2.291 0.723 0.536 0.929 0.679 CA 1.750 29 residues pruned to eliminate duplicates Z: 30 33.090 2.195 0.711 0.539 0.966 0.655 CA 1.631 30 residues pruned to eliminate duplicates Z: 22 25.679 2.172 0.758 0.480 0.952 0.571 CB 1.572 22 residues pruned to eliminate duplicates Z: 49 35.700 2.155 0.654 0.484 0.917 0.646 CB 1.603 49 residues pruned to eliminate duplicates Z: 48 40.232 2.189 0.773 0.530 0.894 0.681 CB 1.643 48 residues pruned to eliminate duplicates Z: 23 30.574 2.141 0.892 0.483 0.955 0.591 CB 1.715 23 residues pruned to eliminate duplicates Z: 31 34.693 2.142 0.879 0.500 0.967 0.667 CA 1.628 31 residues pruned to eliminate duplicates Z: 61 38.496 2.128 0.648 0.471 0.900 0.650 CB 1.621 61 residues pruned to eliminate duplicates Z: 32 30.433 2.133 0.672 0.522 0.935 0.613 CA 1.603 32 residues pruned to eliminate duplicates Z: 48 38.974 2.142 0.720 0.516 0.936 0.596 CA 1.622 48 residues pruned to eliminate duplicates Z: 30 36.759 2.224 0.807 0.545 0.966 0.793 CB 1.684 30 residues pruned to eliminate duplicates Z: 31 32.210 2.181 0.747 0.518 0.967 0.667 CA 1.568 31 residues pruned to eliminate duplicates Z: 30 35.563 2.242 0.735 0.546 0.966 0.724 CA 1.681 30 residues pruned to eliminate duplicates Z: 31 34.490 2.175 0.816 0.535 0.933 0.700 CB 1.650 31 residues pruned to eliminate duplicates Z: 41 36.824 2.162 0.739 0.519 0.925 0.700 CA 1.644 41 residues pruned to eliminate duplicates Z: 44 36.067 2.209 0.667 0.544 0.860 0.558 CB 1.662 44 residues pruned to eliminate duplicates Z: 58 43.538 2.215 0.709 0.487 0.912 0.614 CB 1.692 58 residues pruned to eliminate duplicates Z: 26 25.895 2.160 0.787 0.471 0.840 0.600 CA 1.645 26 residues pruned to eliminate duplicates Z: 39 29.153 2.054 0.576 0.413 0.974 0.474 CB 1.643 39 residues pruned to eliminate duplicates Z: 55 38.568 2.174 0.767 0.422 0.926 0.537 CB 1.601 55 residues pruned to eliminate duplicates Z: 27 22.957 2.120 0.498 0.429 0.962 0.615 CB 1.587 27 residues pruned to eliminate duplicates Z: 18 20.765 2.171 0.683 0.407 0.941 0.471 CB 1.615 18 residues pruned to eliminate duplicates Z: 33 27.048 2.189 0.648 0.397 0.906 0.469 CB 1.630 33 residues pruned to eliminate duplicates Z: 26 20.018 2.115 0.639 0.366 0.840 0.440 CB 1.588 26 residues pruned to eliminate duplicates Z: 63 33.591 2.118 0.624 0.402 0.887 0.548 CB 1.551 63 residues pruned to eliminate duplicates Z: 43 29.905 2.165 0.645 0.435 0.857 0.500 CB 1.616 43 residues pruned to eliminate duplicates Z: 60 37.089 2.160 0.825 0.457 0.831 0.576 CB 1.541 60 residues pruned to eliminate duplicates Z: 22 21.799 2.189 0.879 0.388 0.810 0.476 CB 1.610 22 residues pruned to eliminate duplicates Z: 25 17.028 2.039 0.621 0.422 0.917 0.500 CB 1.244 25 residues pruned to eliminate duplicates Z: 21 22.791 2.173 0.647 0.450 0.900 0.550 CB 1.666 21 residues pruned to eliminate duplicates Z: 68 37.325 2.198 0.576 0.418 0.881 0.522 CB 1.628 68 residues pruned to eliminate duplicates Z: 23 21.386 2.186 0.618 0.392 0.864 0.500 CB 1.673 23 residues pruned to eliminate duplicates Z: 16 12.479 2.032 0.726 0.289 0.800 0.400 CB 1.455 16 residues pruned to eliminate duplicates Z: 23 19.090 2.149 0.692 0.360 0.818 0.545 CB 1.591 23 residues pruned to eliminate duplicates Z: 68 36.411 2.153 0.769 0.397 0.851 0.537 CB 1.531 68 residues pruned to eliminate duplicates Z: 33 27.957 2.189 0.660 0.429 0.906 0.531 CB 1.616 33 residues pruned to eliminate duplicates Z: 18 13.469 2.036 0.435 0.331 0.882 0.588 CB 1.525 18 residues pruned to eliminate duplicates Z: 18 23.172 2.130 0.704 0.506 0.941 0.529 C 1.635 18 residues pruned to eliminate duplicates Z: 27 21.583 2.093 0.585 0.409 0.885 0.500 CB 1.587 27 residues pruned to eliminate duplicates Z: 57 30.733 2.144 0.652 0.398 0.857 0.464 CB 1.507 40 residues pruned to eliminate duplicates Z: 6 5.191 1.591 0.768 0.449 0.800 0.600 CB 1.087 6 residues pruned to eliminate duplicates 102 residues left after pruning, divided into chains as follows: A: 25 B: 77 CC for partial structure against native data = 37.66 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 3 used as input for final density modification = 0.300, Contrast = 0.392, Connect. = 0.740 for dens.mod. cycle 1 = 0.301, Contrast = 0.446, Connect. = 0.759 for dens.mod. cycle 2 = 0.301, Contrast = 0.548, Connect. = 0.795 for dens.mod. cycle 3 = 0.301, Contrast = 0.553, Connect. = 0.798 for dens.mod. cycle 4 = 0.301, Contrast = 0.564, Connect. = 0.800 for dens.mod. cycle 5 = 0.301, Contrast = 0.567, Connect. = 0.802 for dens.mod. cycle 6 = 0.301, Contrast = 0.574, Connect. = 0.803 for dens.mod. cycle 7 = 0.301, Contrast = 0.577, Connect. = 0.804 for dens.mod. cycle 8 = 0.301, Contrast = 0.581, Connect. = 0.805 for dens.mod. cycle 9 = 0.301, Contrast = 0.584, Connect. = 0.806 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 0.718 0.696 0.678 0.603 0.655 0.671 0.617 0.562 0.464 0.439 0.894 0.853 0.820 0.714 0.762 0.770 0.709 0.635 0.519 0.488 N 1292 1296 1311 1292 1340 1297 1259 1332 1270 1212 Estimated mean FOM = 0.612 Pseudo-free CC = 64.12 % Best trace (cycle 3 with CC 38.09%) was saved as ./2b8m-1.7-parrot-hancs/2b8m-1.7-parrot-hancs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.2 - Setup, data input and phasing 1.4 - FFTs and peak-searches 6.2 - Sphere of influence 0.2 - Rest of density modification 0.0 - Alpha-helix search 416.6 - Tripeptide search 2583.0 - Chain tracing 0.0 - NCS analysis 3.0 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 17:17:12 Total time: 3010.77 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 50.4 Used memory is bytes: 7357328