null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 23:20:37 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: ./2nwv-1.9-parrot-noncs/2nwv-1.9-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2nwv-1.9-parrot-noncs/2nwv-1.9-parrot-noncs.ins Phases from ./2nwv-1.9-parrot-noncs/2nwv-1.9-parrot-noncs.phi Native data from ./2nwv-1.9-parrot-noncs/2nwv-1.9-parrot-noncs.hkl Listing output to ./2nwv-1.9-parrot-noncs/2nwv-1.9-parrot-noncs.lst Phases output to ./2nwv-1.9-parrot-noncs/2nwv-1.9-parrot-noncs.phs Poly-Ala trace output to ./2nwv-1.9-parrot-noncs/2nwv-1.9-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 65 2 2 Allowed origin shift code: 10 14235 Reflections read from file ./2nwv-1.9-parrot-noncs/2nwv-1.9-parrot-noncs.phi 14235 Reflections read from file ./2nwv-1.9-parrot-noncs/2nwv-1.9-parrot-noncs.hkl 14235 Unique data, highest resolution = 1.850 Angstroms Anisotropic scaling: intensities multiplied by 0.000544h^2 +0.000544k^2 -0.000119l^2 +0.000000kl +0.000000hl +0.000544hk 8 Reflections with d > 2.050 and 0 in range 2.050 > d > 1.850 added Density sharpening factor set to 0.98 Fourier grid = 128 x 128 x 19 0.000 <= z <= 0.083 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.732 = 0.147, Contrast = 0.051, Connect. = 0.594 for dens.mod. cycle 1 = 0.156, Contrast = 0.151, Connect. = 0.624 for dens.mod. cycle 2 = 0.170, Contrast = 0.289, Connect. = 0.697 for dens.mod. cycle 3 = 0.192, Contrast = 0.368, Connect. = 0.724 for dens.mod. cycle 4 = 0.212, Contrast = 0.407, Connect. = 0.730 for dens.mod. cycle 5 = 0.235, Contrast = 0.431, Connect. = 0.729 for dens.mod. cycle 6 = 0.260, Contrast = 0.454, Connect. = 0.728 for dens.mod. cycle 7 = 0.288, Contrast = 0.479, Connect. = 0.726 for dens.mod. cycle 8 = 0.300, Contrast = 0.502, Connect. = 0.727 for dens.mod. cycle 9 = 0.300, Contrast = 0.534, Connect. = 0.737 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1178 peaks > 0.5 sigma used to seed fragment search Space for about 173 unique residues taking solvent into account 190 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 20.257 2.005 0.733 0.599 0.938 0.688 CB 1.415 B: 20 15.633 2.062 0.671 0.431 0.842 0.474 CB 1.329 C: 8 5.818 1.774 0.675 0.497 0.714 0.429 CA 1.039 D: 10 17.555 1.973 1.018 0.573 1.000 0.556 CA 1.370 9 residues pruned to eliminate duplicates E: 10 10.922 1.596 0.596 0.755 1.000 0.667 CA 1.139 8 residues pruned to eliminate duplicates F: 24 24.377 1.852 0.997 0.891 0.870 0.696 CB 1.136 G: 17 15.026 1.938 0.622 0.461 0.812 0.500 CB 1.531 17 residues pruned to eliminate duplicates H: 9 14.746 2.013 0.877 0.565 0.750 0.500 CB 1.728 9 residues pruned to eliminate duplicates I: 23 31.630 1.892 0.963 0.931 0.955 0.773 CB 1.329 24 residues pruned to eliminate duplicates J: 14 7.215 1.542 1.168 0.273 0.923 0.538 CB 0.838 K: 33 19.421 1.904 0.991 0.385 0.844 0.562 CB 1.213 14 residues pruned to eliminate duplicates L: 21 13.559 1.869 0.902 0.408 0.850 0.450 CB 1.105 21 residues pruned to eliminate duplicates M: 28 21.161 1.977 0.883 0.466 0.926 0.444 CB 1.223 28 residues pruned to eliminate duplicates N: 6 2.176 1.704 -0.129 0.456 0.600 0.600 N 1.143 6 residues pruned to eliminate duplicates O: 21 14.244 1.929 0.693 0.426 0.800 0.350 CB 1.316 20 residues pruned to eliminate duplicates P: 8 7.043 1.790 0.357 0.835 0.857 0.429 CB 0.958 8 residues pruned to eliminate duplicates Q: 24 20.959 1.839 0.575 0.910 0.870 0.565 CB 1.231 24 residues pruned to eliminate duplicates R: 15 18.987 2.014 0.832 0.585 0.929 0.714 CB 1.365 16 residues pruned to eliminate duplicates S: 25 23.522 2.015 0.839 0.485 0.833 0.500 CB 1.579 22 residues pruned to eliminate duplicates T: 6 8.686 1.954 0.059 0.746 1.000 0.800 CA 1.508 6 residues pruned to eliminate duplicates U: 49 24.863 1.927 0.711 0.445 0.896 0.500 CB 1.285 46 residues pruned to eliminate duplicates V: 8 9.431 1.975 0.309 0.544 0.857 0.714 CB 1.541 8 residues pruned to eliminate duplicates W: 23 26.969 1.881 0.797 0.912 0.909 0.591 CA 1.326 23 residues pruned to eliminate duplicates X: 21 17.366 1.861 0.625 0.536 0.950 0.700 CB 1.304 21 residues pruned to eliminate duplicates Y: 11 16.536 1.895 0.824 0.871 0.900 0.700 CB 1.226 11 residues pruned to eliminate duplicates Z: 11 15.835 1.925 0.849 0.517 0.900 0.500 CA 1.536 11 residues pruned to eliminate duplicates Z: 29 17.284 1.948 0.795 0.385 0.929 0.536 CB 1.137 29 residues pruned to eliminate duplicates Z: 13 18.557 1.914 1.069 0.524 0.917 0.583 CB 1.441 13 residues pruned to eliminate duplicates Z: 8 6.865 1.748 0.216 0.822 0.857 0.286 CB 1.078 8 residues pruned to eliminate duplicates Z: 8 12.137 1.904 0.299 0.710 1.000 0.571 CB 1.533 8 residues pruned to eliminate duplicates Z: 12 9.020 1.693 0.482 0.588 0.909 0.636 CB 1.096 12 residues pruned to eliminate duplicates Z: 6 2.315 1.528 0.111 0.803 0.600 0.600 CA 0.780 6 residues pruned to eliminate duplicates Z: 9 10.650 1.926 0.931 0.427 0.875 0.375 CB 1.249 9 residues pruned to eliminate duplicates Z: 8 15.075 1.926 0.413 0.811 1.000 0.714 CA 1.597 8 residues pruned to eliminate duplicates Z: 12 17.023 1.833 0.845 0.855 0.909 0.455 CB 1.232 12 residues pruned to eliminate duplicates Z: 6 3.796 1.638 0.304 0.299 0.800 0.400 CA 1.244 Z: 29 20.972 1.973 1.058 0.418 0.893 0.571 CB 1.190 33 residues pruned to eliminate duplicates Z: 19 11.612 1.852 0.651 0.878 0.556 0.333 CB 1.169 19 residues pruned to eliminate duplicates Z: 33 15.119 1.877 0.783 0.369 0.906 0.438 CB 1.014 29 residues pruned to eliminate duplicates Z: 23 22.826 1.797 0.709 0.857 0.909 0.682 CB 1.284 23 residues pruned to eliminate duplicates Z: 16 17.535 2.061 0.770 0.519 0.933 0.667 CB 1.306 16 residues pruned to eliminate duplicates Z: 10 7.868 1.492 0.321 0.815 1.000 0.778 CA 1.012 Z: 22 25.588 1.888 0.903 0.913 0.857 0.476 CB 1.284 22 residues pruned to eliminate duplicates Z: 10 10.622 1.542 0.422 0.859 1.000 0.889 CA 1.188 18 residues pruned to eliminate duplicates Z: 27 18.536 1.941 0.664 0.405 0.885 0.462 CB 1.405 27 residues pruned to eliminate duplicates Z: 10 15.727 1.896 0.967 0.522 0.889 0.444 CA 1.547 10 residues pruned to eliminate duplicates Z: 21 22.377 1.882 0.850 0.917 0.850 0.400 CB 1.193 21 residues pruned to eliminate duplicates Z: 13 16.794 2.062 0.773 0.513 0.917 0.417 CB 1.429 13 residues pruned to eliminate duplicates Z: 23 25.947 1.866 0.790 0.929 0.909 0.818 CB 1.274 23 residues pruned to eliminate duplicates Z: 23 24.404 1.856 0.912 0.920 0.864 0.773 CB 1.196 23 residues pruned to eliminate duplicates Z: 8 16.784 1.904 0.744 0.829 1.000 0.857 CA 1.437 8 residues pruned to eliminate duplicates Z: 6 9.338 1.797 0.449 0.843 1.000 0.800 CA 1.194 6 residues pruned to eliminate duplicates Z: 6 4.914 1.630 0.710 0.290 0.800 0.400 O 1.248 Z: 12 11.672 1.812 0.526 0.560 0.909 0.364 CB 1.321 12 residues pruned to eliminate duplicates Z: 6 3.347 1.380 0.379 0.720 0.600 0.600 CB 1.075 6 residues pruned to eliminate duplicates Z: 13 16.217 1.780 0.934 0.881 0.833 0.500 CB 1.182 13 residues pruned to eliminate duplicates Z: 18 12.506 2.040 0.495 0.473 0.824 0.588 CB 1.241 18 residues pruned to eliminate duplicates Z: 19 24.393 1.825 0.940 0.916 0.944 0.778 CB 1.215 19 residues pruned to eliminate duplicates Z: 16 10.097 1.801 0.496 0.458 0.933 0.667 CB 1.082 16 residues pruned to eliminate duplicates Z: 7 5.710 1.821 0.735 0.376 0.833 0.667 CB 1.011 7 residues pruned to eliminate duplicates Z: 24 26.317 1.841 0.831 0.933 0.913 0.609 CB 1.244 24 residues pruned to eliminate duplicates Z: 7 6.015 1.821 0.699 0.382 0.833 0.500 CA 1.080 7 residues pruned to eliminate duplicates Z: 8 7.002 1.667 0.073 0.811 1.000 0.571 N 1.129 8 residues pruned to eliminate duplicates Z: 19 16.836 1.836 0.758 0.921 0.778 0.333 CB 1.112 19 residues pruned to eliminate duplicates Z: 6 2.908 1.426 0.698 0.494 0.800 0.600 CB 0.675 Z: 13 9.944 1.902 0.517 0.409 0.833 0.500 CB 1.313 13 residues pruned to eliminate duplicates Z: 19 17.326 2.021 0.844 0.442 0.944 0.556 CB 1.232 19 residues pruned to eliminate duplicates Z: 23 21.912 1.830 0.814 0.898 0.864 0.727 CB 1.166 23 residues pruned to eliminate duplicates Z: 10 3.477 1.626 -0.088 0.528 0.889 0.667 CB 0.856 Z: 14 15.645 1.942 0.884 0.536 0.923 0.769 CA 1.240 14 residues pruned to eliminate duplicates Z: 6 9.386 1.771 0.698 0.690 1.000 0.800 CA 1.173 6 residues pruned to eliminate duplicates Z: 22 18.731 1.855 0.518 0.904 0.905 0.714 CB 1.143 22 residues pruned to eliminate duplicates Z: 6 3.719 1.599 0.732 0.293 0.600 0.400 N 1.263 Z: 7 8.826 1.828 0.621 0.564 1.000 0.667 CA 1.143 15 residues pruned to eliminate duplicates Z: 6 5.570 1.499 0.618 0.819 0.800 0.800 CB 0.973 6 residues pruned to eliminate duplicates Z: 6 2.574 1.516 0.116 0.492 0.800 0.800 O 0.858 6 residues pruned to eliminate duplicates Z: 6 6.379 1.555 0.289 0.869 1.000 1.000 CA 1.040 6 residues pruned to eliminate duplicates Z: 22 26.896 1.833 0.777 0.906 1.000 0.857 CB 1.281 22 residues pruned to eliminate duplicates Z: 8 5.026 1.504 0.820 0.541 0.857 0.571 CB 0.778 Z: 16 6.643 1.497 0.549 0.423 0.867 0.467 CB 0.925 10 residues pruned to eliminate duplicates Z: 12 3.456 1.545 0.307 0.321 0.727 0.727 CB 0.863 12 residues pruned to eliminate duplicates Z: 7 3.734 1.376 0.466 0.347 0.833 0.333 N 1.071 Z: 26 22.210 2.029 0.950 0.454 0.920 0.520 CB 1.279 26 residues pruned to eliminate duplicates Z: 6 7.368 1.537 0.645 0.651 1.000 0.600 N 1.132 Z: 7 5.071 1.665 0.091 0.786 1.000 0.833 CB 0.886 Z: 15 20.272 2.125 1.049 0.565 0.929 0.786 CB 1.258 15 residues pruned to eliminate duplicates Z: 11 5.603 1.745 0.601 0.212 0.600 0.400 CA 1.485 11 residues pruned to eliminate duplicates Z: 18 21.719 1.851 0.784 0.925 0.882 0.882 CB 1.269 18 residues pruned to eliminate duplicates Z: 7 2.156 1.460 0.274 0.083 0.667 0.167 O 1.217 Z: 12 7.152 1.542 0.987 0.531 0.727 0.455 CB 0.939 12 residues pruned to eliminate duplicates Z: 10 4.570 1.588 0.712 0.170 0.667 0.333 C 1.254 Z: 8 3.184 1.553 -0.139 0.469 0.714 0.286 CB 1.301 8 residues pruned to eliminate duplicates Z: 6 4.759 1.528 0.259 0.358 1.000 0.600 O 1.289 Z: 23 23.801 1.799 0.798 0.916 0.909 0.773 CB 1.218 23 residues pruned to eliminate duplicates Z: 6 7.425 1.419 0.868 0.762 1.000 0.800 C 0.992 6 residues pruned to eliminate duplicates Z: 7 4.207 1.511 0.529 0.561 0.833 0.333 CA 0.841 7 residues pruned to eliminate duplicates Z: 6 5.587 1.764 0.479 0.759 0.600 0.600 CB 1.268 13 residues pruned to eliminate duplicates Z: 10 13.302 1.687 0.706 0.776 1.000 0.556 CA 1.208 10 residues pruned to eliminate duplicates Z: 7 3.097 1.638 -0.254 0.635 0.833 0.667 CB 1.094 9 residues pruned to eliminate duplicates Z: 7 3.882 1.663 0.295 0.539 0.667 0.667 CB 1.063 5 residues pruned to eliminate duplicates Z: 6 6.396 1.832 -0.083 0.669 1.000 0.800 CA 1.457 Z: 11 5.589 1.617 0.666 0.453 0.900 0.600 CB 0.765 102 residues left after pruning, divided into chains as follows: A: 23 B: 55 C: 24 CC for partial structure against native data = 39.89 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.489, Connect. = 0.719 for dens.mod. cycle 1 = 0.300, Contrast = 0.581, Connect. = 0.756 for dens.mod. cycle 2 = 0.300, Contrast = 0.702, Connect. = 0.788 for dens.mod. cycle 3 = 0.300, Contrast = 0.721, Connect. = 0.792 for dens.mod. cycle 4 = 0.300, Contrast = 0.740, Connect. = 0.795 for dens.mod. cycle 5 = 0.299, Contrast = 0.747, Connect. = 0.797 for dens.mod. cycle 6 = 0.299, Contrast = 0.755, Connect. = 0.799 for dens.mod. cycle 7 = 0.299, Contrast = 0.757, Connect. = 0.800 for dens.mod. cycle 8 = 0.299, Contrast = 0.761, Connect. = 0.802 for dens.mod. cycle 9 = 0.299, Contrast = 0.762, Connect. = 0.802 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 663 peaks > 0.5 sigma used to seed fragment search Space for about 173 unique residues taking solvent into account 143 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 29 44.328 2.388 1.305 0.452 0.964 0.643 CB 1.657 B: 35 30.811 2.225 0.738 0.488 0.912 0.471 CB 1.517 C: 25 50.204 2.208 1.055 0.920 0.958 0.583 CA 1.660 D: 28 43.504 2.390 1.174 0.452 0.963 0.704 CB 1.759 28 residues pruned to eliminate duplicates E: 24 52.345 2.274 0.962 0.936 1.000 0.609 CB 1.703 25 residues pruned to eliminate duplicates F: 25 50.942 2.207 1.020 0.925 1.000 0.750 CB 1.636 25 residues pruned to eliminate duplicates G: 25 47.237 2.210 0.973 0.920 0.958 0.708 CA 1.625 25 residues pruned to eliminate duplicates H: 52 47.257 2.277 1.028 0.452 0.922 0.569 CB 1.633 29 residues pruned to eliminate duplicates I: 25 55.805 2.223 1.145 0.927 1.000 0.583 CB 1.673 25 residues pruned to eliminate duplicates J: 20 22.944 2.096 0.702 0.537 0.947 0.632 CA 1.503 19 residues pruned to eliminate duplicates K: 43 34.162 2.057 1.019 0.621 0.833 0.381 CB 1.358 47 residues pruned to eliminate duplicates L: 24 49.323 2.248 0.974 0.936 1.000 0.783 CA 1.614 24 residues pruned to eliminate duplicates M: 25 48.318 2.180 1.076 0.911 0.958 0.750 CA 1.612 25 residues pruned to eliminate duplicates N: 24 55.010 2.277 1.074 0.935 1.000 0.870 CA 1.693 24 residues pruned to eliminate duplicates O: 9 15.464 2.102 0.465 0.781 0.875 0.500 CA 1.584 9 residues pruned to eliminate duplicates P: 22 53.519 2.320 1.017 0.951 1.000 0.762 CA 1.720 22 residues pruned to eliminate duplicates Q: 25 47.988 2.178 0.939 0.932 1.000 0.833 CA 1.620 25 residues pruned to eliminate duplicates R: 28 26.925 2.241 0.874 0.414 0.889 0.519 CB 1.519 28 residues pruned to eliminate duplicates S: 24 52.729 2.247 1.003 0.931 1.000 0.739 CB 1.707 24 residues pruned to eliminate duplicates T: 25 49.475 2.208 0.991 0.937 1.000 0.750 CB 1.599 25 residues pruned to eliminate duplicates U: 25 32.173 2.339 0.787 0.459 0.917 0.583 CB 1.788 26 residues pruned to eliminate duplicates V: 15 26.385 2.302 0.983 0.513 0.929 0.643 CB 1.642 15 residues pruned to eliminate duplicates W: 24 53.376 2.267 1.048 0.946 1.000 0.826 CA 1.658 24 residues pruned to eliminate duplicates X: 28 41.692 2.399 1.062 0.441 0.963 0.519 CA 1.790 28 residues pruned to eliminate duplicates Y: 8 20.553 2.176 0.665 0.836 1.000 0.571 CA 1.605 8 residues pruned to eliminate duplicates Z: 24 47.553 2.277 0.855 0.937 1.000 0.739 CA 1.634 24 residues pruned to eliminate duplicates Z: 29 42.765 2.331 1.294 0.458 0.929 0.643 CB 1.698 28 residues pruned to eliminate duplicates Z: 37 36.519 2.277 1.120 0.392 0.889 0.500 CB 1.591 37 residues pruned to eliminate duplicates Z: 28 42.534 2.352 1.188 0.469 0.926 0.556 CB 1.773 29 residues pruned to eliminate duplicates Z: 31 38.519 2.273 1.184 0.452 0.900 0.633 CB 1.653 31 residues pruned to eliminate duplicates Z: 10 16.464 2.093 0.564 0.795 0.889 0.667 CB 1.456 10 residues pruned to eliminate duplicates Z: 8 6.382 1.890 -0.148 0.623 0.857 0.571 N 1.556 Z: 20 23.082 2.127 0.893 0.524 0.842 0.632 CB 1.525 20 residues pruned to eliminate duplicates Z: 28 42.501 2.366 1.189 0.433 0.963 0.556 CB 1.757 28 residues pruned to eliminate duplicates Z: 24 54.216 2.265 1.118 0.930 1.000 0.870 CB 1.649 24 residues pruned to eliminate duplicates Z: 26 25.356 2.031 0.860 0.477 0.920 0.560 CB 1.494 26 residues pruned to eliminate duplicates Z: 24 58.657 2.257 1.226 0.945 1.000 0.652 CB 1.684 24 residues pruned to eliminate duplicates Z: 24 56.511 2.256 1.207 0.928 1.000 0.783 CB 1.658 24 residues pruned to eliminate duplicates Z: 18 21.986 2.301 0.737 0.394 0.882 0.471 CB 1.692 18 residues pruned to eliminate duplicates Z: 51 51.345 2.302 1.095 0.460 0.960 0.500 CB 1.634 51 residues pruned to eliminate duplicates Z: 9 15.172 1.901 0.553 0.830 1.000 0.750 CA 1.366 9 residues pruned to eliminate duplicates Z: 10 19.986 1.894 0.770 0.893 1.000 0.778 CA 1.426 10 residues pruned to eliminate duplicates Z: 10 11.887 1.860 0.184 0.823 1.000 0.889 CB 1.360 10 residues pruned to eliminate duplicates Z: 24 48.083 2.225 0.850 0.945 1.000 0.870 CB 1.686 24 residues pruned to eliminate duplicates Z: 18 24.875 2.099 0.692 0.808 0.941 0.706 CB 1.380 18 residues pruned to eliminate duplicates Z: 53 47.664 2.258 0.994 0.447 0.942 0.596 CB 1.645 53 residues pruned to eliminate duplicates Z: 25 48.348 2.210 0.949 0.927 1.000 0.833 CA 1.605 25 residues pruned to eliminate duplicates Z: 29 29.543 2.207 0.957 0.357 0.929 0.679 CB 1.624 29 residues pruned to eliminate duplicates Z: 16 20.447 2.274 0.843 0.481 0.867 0.400 CB 1.481 16 residues pruned to eliminate duplicates Z: 36 37.629 2.278 0.877 0.454 0.943 0.571 CB 1.653 37 residues pruned to eliminate duplicates Z: 51 50.965 2.290 1.122 0.481 0.960 0.560 CB 1.576 51 residues pruned to eliminate duplicates Z: 40 28.785 2.152 0.683 0.461 0.872 0.538 CB 1.518 25 residues pruned to eliminate duplicates Z: 9 17.160 2.083 0.406 0.911 1.000 0.875 CB 1.468 9 residues pruned to eliminate duplicates Z: 27 28.825 2.042 1.091 0.473 0.962 0.654 CB 1.415 27 residues pruned to eliminate duplicates Z: 6 2.856 1.636 -0.164 0.396 1.000 0.800 CB 1.043 6 residues pruned to eliminate duplicates Z: 10 16.502 1.969 0.586 0.770 1.000 0.333 CB 1.388 10 residues pruned to eliminate duplicates Z: 11 17.930 1.792 0.736 0.848 1.000 0.800 CA 1.352 11 residues pruned to eliminate duplicates Z: 26 29.827 2.127 1.038 0.671 0.840 0.560 CB 1.399 26 residues pruned to eliminate duplicates Z: 22 15.232 2.196 0.209 0.417 0.857 0.571 CB 1.592 22 residues pruned to eliminate duplicates Z: 6 13.544 2.047 0.813 0.774 1.000 1.000 CA 1.281 6 residues pruned to eliminate duplicates Z: 10 15.761 1.900 0.569 0.756 1.000 0.444 CB 1.403 10 residues pruned to eliminate duplicates Z: 10 16.634 1.819 0.587 0.868 1.000 0.778 CB 1.404 10 residues pruned to eliminate duplicates Z: 10 14.678 1.823 0.609 0.792 1.000 0.556 CA 1.291 10 residues pruned to eliminate duplicates Z: 12 8.221 1.889 0.272 0.438 0.909 0.636 CB 1.210 20 residues pruned to eliminate duplicates Z: 10 15.801 1.880 0.589 0.836 1.000 0.889 CA 1.320 10 residues pruned to eliminate duplicates Z: 7 9.403 1.857 0.778 0.349 1.000 0.333 CB 1.369 7 residues pruned to eliminate duplicates Z: 39 28.375 2.149 0.737 0.454 0.868 0.579 CB 1.488 39 residues pruned to eliminate duplicates Z: 30 27.611 2.232 0.973 0.342 0.862 0.517 CB 1.605 30 residues pruned to eliminate duplicates Z: 6 3.034 1.541 0.602 0.299 0.600 0.400 C 1.146 Z: 6 4.495 1.692 0.037 0.563 0.800 0.600 CB 1.347 Z: 11 11.331 1.707 0.529 0.745 0.900 0.700 CA 1.224 11 residues pruned to eliminate duplicates Z: 8 7.582 1.904 0.821 0.471 0.714 0.714 CB 1.191 8 residues pruned to eliminate duplicates Z: 30 32.985 2.284 1.090 0.425 0.862 0.690 CB 1.610 30 residues pruned to eliminate duplicates Z: 6 15.438 2.109 0.540 0.827 1.000 0.800 CA 1.602 6 residues pruned to eliminate duplicates Z: 15 11.667 1.676 0.845 0.511 0.857 0.571 CB 1.164 15 residues pruned to eliminate duplicates Z: 8 6.994 1.617 0.350 0.658 1.000 0.429 CA 1.046 Z: 11 15.482 1.797 0.709 0.852 0.900 0.700 CA 1.311 11 residues pruned to eliminate duplicates Z: 16 5.293 1.691 0.183 0.300 0.733 0.467 N 1.165 Z: 25 38.095 2.129 0.731 0.903 0.958 0.583 CA 1.570 25 residues pruned to eliminate duplicates Z: 85 52.890 2.239 0.931 0.455 0.881 0.560 CB 1.586 93 residues pruned to eliminate duplicates Z: 21 37.901 2.370 1.146 0.470 0.950 0.650 CB 1.809 21 residues pruned to eliminate duplicates Z: 24 46.714 2.182 1.106 0.924 0.913 0.565 CB 1.631 24 residues pruned to eliminate duplicates Z: 11 10.149 1.814 1.372 0.489 0.700 0.500 CB 1.077 11 residues pruned to eliminate duplicates Z: 6 6.446 1.766 1.237 0.502 0.800 0.600 CB 0.911 Z: 10 4.984 1.748 -0.141 0.571 0.889 0.444 CB 1.162 10 residues pruned to eliminate duplicates Z: 37 42.702 2.283 1.023 0.511 0.944 0.528 CB 1.614 37 residues pruned to eliminate duplicates Z: 7 2.576 1.403 0.513 0.386 0.833 0.500 CB 0.670 Z: 31 34.175 2.233 0.808 0.568 0.967 0.500 CB 1.497 31 residues pruned to eliminate duplicates Z: 60 54.526 2.276 0.994 0.534 0.915 0.593 CB 1.652 60 residues pruned to eliminate duplicates Z: 9 6.569 1.748 0.497 0.306 0.875 0.500 CB 1.258 9 residues pruned to eliminate duplicates Z: 59 43.194 2.236 0.898 0.420 0.897 0.500 CB 1.621 41 residues pruned to eliminate duplicates Z: 25 40.452 2.160 0.784 0.896 1.000 0.875 CA 1.535 25 residues pruned to eliminate duplicates Z: 29 39.325 2.308 1.037 0.453 0.964 0.571 CA 1.719 29 residues pruned to eliminate duplicates Z: 10 16.341 2.291 0.580 0.547 0.889 0.444 CB 1.617 10 residues pruned to eliminate duplicates Z: 24 47.092 2.471 1.235 0.511 0.957 0.696 CB 1.839 24 residues pruned to eliminate duplicates Z: 10 4.287 1.782 -0.266 0.473 0.889 0.444 CB 1.263 10 residues pruned to eliminate duplicates Z: 11 8.934 1.767 0.540 0.412 0.800 0.400 CB 1.423 11 residues pruned to eliminate duplicates Z: 6 2.536 1.520 0.137 0.450 0.800 0.400 N 0.863 Z: 61 35.028 2.177 0.664 0.407 0.917 0.433 CB 1.503 23 residues pruned to eliminate duplicates Z: 9 16.610 1.985 1.321 0.531 0.875 0.500 CA 1.413 9 residues pruned to eliminate duplicates Z: 24 38.476 2.216 0.698 0.874 0.957 0.783 CA 1.623 24 residues pruned to eliminate duplicates Z: 25 41.722 2.466 1.092 0.487 0.917 0.458 CB 1.825 25 residues pruned to eliminate duplicates Z: 6 10.382 1.775 0.375 0.784 1.000 0.800 C 1.482 6 residues pruned to eliminate duplicates Z: 86 56.649 2.261 0.902 0.492 0.906 0.576 CB 1.590 97 residues pruned to eliminate duplicates Z: 6 2.484 1.342 0.165 0.607 0.800 0.600 N 0.803 Z: 14 18.435 2.109 0.824 0.561 0.923 0.692 CB 1.358 14 residues pruned to eliminate duplicates Z: 10 14.089 1.864 0.494 0.834 1.000 0.778 CB 1.265 10 residues pruned to eliminate duplicates Z: 28 22.818 2.157 0.929 0.321 0.852 0.481 CB 1.508 28 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 23 48.468 2.268 0.957 0.950 0.955 0.818 CA 1.682 23 residues pruned to eliminate duplicates Z: 27 43.033 2.133 0.929 0.830 0.962 0.731 CA 1.604 27 residues pruned to eliminate duplicates Z: 26 50.063 2.192 1.185 0.828 0.960 0.680 CB 1.639 26 residues pruned to eliminate duplicates Z: 26 41.264 2.187 0.918 0.815 0.920 0.680 CB 1.627 26 residues pruned to eliminate duplicates Z: 25 48.753 2.245 1.023 0.864 0.958 0.667 CB 1.676 25 residues pruned to eliminate duplicates Z: 25 53.784 2.241 1.132 0.871 1.000 0.875 CA 1.676 25 residues pruned to eliminate duplicates Z: 79 66.269 2.235 1.077 0.584 0.936 0.615 CB 1.594 73 residues pruned to eliminate duplicates Z: 25 47.373 2.203 0.897 0.919 1.000 0.750 CB 1.631 25 residues pruned to eliminate duplicates Z: 26 38.694 2.168 0.778 0.823 0.960 0.840 CA 1.581 26 residues pruned to eliminate duplicates Z: 27 38.050 2.119 0.709 0.825 1.000 0.808 CA 1.555 27 residues pruned to eliminate duplicates Z: 25 54.586 2.218 1.155 0.939 1.000 0.833 CA 1.621 25 residues pruned to eliminate duplicates Z: 48 51.207 2.113 1.043 0.669 0.936 0.596 CB 1.581 48 residues pruned to eliminate duplicates Z: 26 48.098 2.198 1.045 0.842 1.000 0.840 CA 1.594 27 residues pruned to eliminate duplicates Z: 25 49.551 2.212 1.074 0.927 0.958 0.667 CA 1.613 25 residues pruned to eliminate duplicates Z: 27 50.497 2.151 1.181 0.833 1.000 0.692 CA 1.583 27 residues pruned to eliminate duplicates Z: 25 56.270 2.263 1.202 0.870 1.000 0.875 CA 1.682 25 residues pruned to eliminate duplicates Z: 23 59.332 2.321 1.208 0.934 1.000 0.682 CA 1.721 23 residues pruned to eliminate duplicates Z: 23 58.481 2.300 1.209 0.942 1.000 0.727 CB 1.702 23 residues pruned to eliminate duplicates Z: 24 60.858 2.303 1.258 0.957 1.000 0.739 CA 1.675 24 residues pruned to eliminate duplicates Z: 25 56.613 2.219 1.209 0.941 1.000 0.542 CA 1.636 25 residues pruned to eliminate duplicates Z: 26 54.444 2.190 1.256 0.868 1.000 0.800 CA 1.611 26 residues pruned to eliminate duplicates Z: 6 4.505 1.693 0.531 0.617 1.000 0.800 CA 0.696 6 residues pruned to eliminate duplicates Z: 14 30.758 2.345 1.204 0.537 0.923 0.538 CB 1.725 14 residues pruned to eliminate duplicates Z: 19 28.593 2.227 0.957 0.497 0.944 0.611 CB 1.644 19 residues pruned to eliminate duplicates Z: 54 39.795 2.207 0.926 0.420 0.906 0.566 CB 1.545 54 residues pruned to eliminate duplicates Z: 11 16.624 2.056 0.770 0.501 0.900 0.500 CA 1.603 11 residues pruned to eliminate duplicates Z: 10 20.563 2.133 1.095 0.531 0.889 0.667 CA 1.674 10 residues pruned to eliminate duplicates Z: 50 35.701 2.219 0.925 0.387 0.837 0.510 CB 1.608 50 residues pruned to eliminate duplicates Z: 18 13.723 1.960 0.772 0.339 0.824 0.529 CB 1.386 18 residues pruned to eliminate duplicates Z: 19 19.066 2.163 0.774 0.427 0.889 0.556 CB 1.421 19 residues pruned to eliminate duplicates Z: 20 27.665 2.117 1.117 0.460 0.947 0.579 CB 1.558 20 residues pruned to eliminate duplicates Z: 16 19.506 2.214 0.966 0.461 0.800 0.400 CB 1.505 16 residues pruned to eliminate duplicates Z: 51 51.351 2.300 1.068 0.456 0.960 0.580 CB 1.665 51 residues pruned to eliminate duplicates Z: 52 52.712 2.278 1.109 0.454 0.961 0.627 CB 1.677 52 residues pruned to eliminate duplicates Z: 17 6.997 1.632 0.625 0.308 0.812 0.312 CB 1.005 17 residues pruned to eliminate duplicates Z: 40 36.057 2.202 0.975 0.447 0.872 0.538 CA 1.608 40 residues pruned to eliminate duplicates Z: 60 52.346 2.276 0.963 0.502 0.932 0.593 CB 1.632 60 residues pruned to eliminate duplicates Z: 8 10.656 2.017 0.893 0.504 1.000 0.571 CB 1.051 8 residues pruned to eliminate duplicates Z: 36 40.471 2.346 0.989 0.426 0.943 0.514 CB 1.679 36 residues pruned to eliminate duplicates Z: 35 40.065 2.335 1.066 0.411 0.941 0.412 CB 1.662 35 residues pruned to eliminate duplicates Z: 36 38.954 2.235 1.135 0.453 0.914 0.543 CB 1.584 36 residues pruned to eliminate duplicates Z: 29 37.513 2.358 1.167 0.409 0.893 0.500 CB 1.709 29 residues pruned to eliminate duplicates Z: 18 24.630 2.222 1.096 0.398 0.882 0.588 CA 1.618 18 residues pruned to eliminate duplicates Z: 30 31.355 2.290 0.987 0.391 0.828 0.552 CA 1.736 30 residues pruned to eliminate duplicates Z: 30 37.781 2.382 1.075 0.400 0.931 0.621 CB 1.695 30 residues pruned to eliminate duplicates Z: 28 38.391 2.364 1.037 0.421 0.926 0.556 CB 1.800 28 residues pruned to eliminate duplicates Z: 29 42.307 2.393 1.248 0.426 0.929 0.643 CB 1.728 29 residues pruned to eliminate duplicates Z: 36 43.302 2.348 1.172 0.423 0.943 0.600 CB 1.650 36 residues pruned to eliminate duplicates Z: 76 48.570 2.216 0.848 0.459 0.933 0.520 CB 1.529 76 residues pruned to eliminate duplicates Z: 30 39.672 2.359 1.266 0.431 0.897 0.655 CB 1.651 30 residues pruned to eliminate duplicates Z: 29 34.948 2.268 1.088 0.455 0.929 0.714 CB 1.573 29 residues pruned to eliminate duplicates Z: 29 44.945 2.388 1.221 0.471 0.964 0.571 CB 1.710 29 residues pruned to eliminate duplicates Z: 19 25.003 2.269 1.064 0.419 0.889 0.611 CB 1.541 19 residues pruned to eliminate duplicates Z: 28 44.807 2.397 1.203 0.461 0.963 0.667 CB 1.765 28 residues pruned to eliminate duplicates Z: 30 39.681 2.379 1.214 0.430 0.897 0.517 CB 1.678 30 residues pruned to eliminate duplicates Z: 61 51.858 2.340 0.936 0.487 0.917 0.600 CB 1.633 61 residues pruned to eliminate duplicates Z: 29 41.589 2.403 1.191 0.432 0.929 0.607 CB 1.725 29 residues pruned to eliminate duplicates Z: 29 40.634 2.379 1.092 0.428 0.964 0.643 CB 1.724 29 residues pruned to eliminate duplicates Z: 29 41.832 2.392 1.241 0.432 0.929 0.571 CB 1.705 29 residues pruned to eliminate duplicates Z: 27 49.503 2.431 1.320 0.480 0.962 0.615 CB 1.827 27 residues pruned to eliminate duplicates Z: 28 47.620 2.412 1.248 0.454 1.000 0.667 CB 1.771 28 residues pruned to eliminate duplicates Z: 39 37.303 2.277 1.011 0.495 0.868 0.684 CB 1.529 39 residues pruned to eliminate duplicates Z: 29 40.808 2.385 1.126 0.448 0.929 0.607 CB 1.728 29 residues pruned to eliminate duplicates Z: 38 42.945 2.202 1.082 0.474 0.973 0.568 CB 1.624 38 residues pruned to eliminate duplicates Z: 28 33.629 2.242 1.182 0.377 0.926 0.556 CB 1.629 28 residues pruned to eliminate duplicates Z: 34 41.653 2.279 1.029 0.456 0.939 0.545 CB 1.746 34 residues pruned to eliminate duplicates Z: 35 40.203 2.258 0.969 0.454 0.941 0.647 CB 1.727 35 residues pruned to eliminate duplicates Z: 20 19.618 2.072 0.637 0.383 0.947 0.421 CB 1.587 20 residues pruned to eliminate duplicates Z: 35 38.154 2.276 0.990 0.463 0.882 0.618 CB 1.701 35 residues pruned to eliminate duplicates Z: 34 31.999 2.204 0.666 0.497 0.939 0.364 CB 1.620 34 residues pruned to eliminate duplicates Z: 20 19.200 2.166 0.508 0.561 0.895 0.632 CB 1.422 20 residues pruned to eliminate duplicates Z: 36 44.318 2.331 1.042 0.521 0.914 0.629 CB 1.686 36 residues pruned to eliminate duplicates Z: 62 43.613 2.280 0.924 0.466 0.852 0.557 CB 1.545 62 residues pruned to eliminate duplicates Z: 17 21.139 2.425 0.822 0.459 0.812 0.500 CB 1.534 17 residues pruned to eliminate duplicates Z: 28 25.380 2.220 0.713 0.428 0.889 0.519 CB 1.557 25 residues pruned to eliminate duplicates Z: 7 8.548 2.157 0.687 0.380 0.833 0.500 CB 1.308 7 residues pruned to eliminate duplicates Z: 27 24.286 2.213 0.658 0.437 0.885 0.577 CB 1.566 27 residues pruned to eliminate duplicates Z: 18 29.306 2.372 0.743 0.488 1.000 0.706 CB 1.741 18 residues pruned to eliminate duplicates Z: 26 26.500 2.321 0.758 0.412 0.880 0.520 CB 1.618 26 residues pruned to eliminate duplicates Z: 57 50.750 2.289 1.002 0.497 0.929 0.589 CB 1.599 57 residues pruned to eliminate duplicates Z: 38 22.414 2.098 0.679 0.382 0.865 0.405 CB 1.371 41 residues pruned to eliminate duplicates Z: 11 21.289 2.366 0.724 0.608 0.900 0.400 CB 1.655 11 residues pruned to eliminate duplicates Z: 27 31.622 2.237 0.855 0.453 0.962 0.615 CB 1.631 26 residues pruned to eliminate duplicates Z: 9 17.388 2.120 0.701 0.704 1.000 0.500 CB 1.415 9 residues pruned to eliminate duplicates Z: 49 35.589 2.211 0.799 0.429 0.875 0.562 CB 1.589 49 residues pruned to eliminate duplicates Z: 34 28.655 2.179 0.661 0.435 0.939 0.515 CB 1.569 35 residues pruned to eliminate duplicates Z: 10 24.707 2.098 1.061 0.787 1.000 0.667 CA 1.479 10 residues pruned to eliminate duplicates Z: 35 32.099 2.219 0.795 0.493 0.941 0.412 CB 1.479 35 residues pruned to eliminate duplicates Z: 9 15.689 2.049 0.845 0.494 0.875 0.375 CB 1.687 9 residues pruned to eliminate duplicates Z: 34 31.414 2.261 0.669 0.528 0.879 0.545 CB 1.604 34 residues pruned to eliminate duplicates Z: 35 32.243 2.232 0.753 0.489 0.941 0.500 CB 1.518 35 residues pruned to eliminate duplicates 108 residues left after pruning, divided into chains as follows: A: 16 B: 10 C: 11 D: 71 CC for partial structure against native data = 40.81 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.299, Contrast = 0.507, Connect. = 0.729 for dens.mod. cycle 1 = 0.299, Contrast = 0.597, Connect. = 0.764 for dens.mod. cycle 2 = 0.299, Contrast = 0.715, Connect. = 0.794 for dens.mod. cycle 3 = 0.299, Contrast = 0.731, Connect. = 0.797 for dens.mod. cycle 4 = 0.299, Contrast = 0.746, Connect. = 0.800 for dens.mod. cycle 5 = 0.299, Contrast = 0.751, Connect. = 0.801 for dens.mod. cycle 6 = 0.299, Contrast = 0.759, Connect. = 0.803 for dens.mod. cycle 7 = 0.299, Contrast = 0.759, Connect. = 0.803 for dens.mod. cycle 8 = 0.299, Contrast = 0.763, Connect. = 0.804 for dens.mod. cycle 9 = 0.299, Contrast = 0.762, Connect. = 0.805 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 670 peaks > 0.5 sigma used to seed fragment search Space for about 173 unique residues taking solvent into account 141 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 63 49.871 2.322 0.959 0.453 0.919 0.565 CB 1.588 B: 34 29.488 2.239 0.682 0.495 0.909 0.545 CB 1.506 34 residues pruned to eliminate duplicates C: 29 41.079 2.376 1.199 0.446 0.929 0.500 CB 1.692 29 residues pruned to eliminate duplicates D: 45 58.237 2.178 1.126 0.725 0.955 0.659 CB 1.622 E: 26 45.831 2.124 1.064 0.917 0.960 0.440 CB 1.537 26 residues pruned to eliminate duplicates F: 26 25.324 2.260 0.801 0.433 0.880 0.560 CB 1.515 26 residues pruned to eliminate duplicates G: 26 44.350 2.114 0.989 0.904 0.960 0.680 CB 1.565 26 residues pruned to eliminate duplicates H: 9 15.391 2.116 0.536 0.809 0.875 0.625 CA 1.462 9 residues pruned to eliminate duplicates I: 25 53.090 2.204 1.060 0.942 1.000 0.792 CB 1.656 24 residues pruned to eliminate duplicates J: 25 51.985 2.217 1.041 0.937 1.000 0.708 CB 1.633 25 residues pruned to eliminate duplicates K: 25 51.437 2.191 1.093 0.933 1.000 0.750 CB 1.598 25 residues pruned to eliminate duplicates L: 44 43.921 2.137 1.038 0.672 0.884 0.372 CB 1.485 44 residues pruned to eliminate duplicates M: 24 53.594 2.245 1.094 0.927 1.000 0.783 CB 1.666 24 residues pruned to eliminate duplicates N: 53 55.182 2.335 1.143 0.474 0.923 0.635 CB 1.701 49 residues pruned to eliminate duplicates O: 25 50.138 2.206 1.008 0.924 1.000 0.708 CB 1.623 25 residues pruned to eliminate duplicates P: 25 47.141 2.196 0.978 0.931 0.958 0.833 CA 1.616 25 residues pruned to eliminate duplicates Q: 7 21.324 2.258 0.806 0.807 1.000 0.500 CA 1.633 7 residues pruned to eliminate duplicates R: 25 52.633 2.195 1.067 0.924 1.000 0.833 CA 1.663 25 residues pruned to eliminate duplicates S: 26 47.843 2.133 1.066 0.907 1.000 0.840 CA 1.543 26 residues pruned to eliminate duplicates T: 8 13.014 2.179 0.315 0.828 0.857 0.571 CB 1.509 8 residues pruned to eliminate duplicates U: 24 53.053 2.253 1.098 0.913 1.000 0.609 CB 1.656 24 residues pruned to eliminate duplicates V: 10 9.827 1.892 0.341 0.723 0.778 0.333 CA 1.358 10 residues pruned to eliminate duplicates W: 25 49.056 2.186 0.919 0.946 1.000 0.958 CB 1.651 25 residues pruned to eliminate duplicates X: 25 46.824 2.184 0.898 0.944 1.000 0.708 CA 1.596 25 residues pruned to eliminate duplicates Y: 8 11.323 2.105 0.639 0.461 0.857 0.571 CB 1.507 8 residues pruned to eliminate duplicates Z: 30 38.342 2.331 1.166 0.415 0.931 0.586 CB 1.655 30 residues pruned to eliminate duplicates Z: 43 28.224 2.129 0.887 0.343 0.881 0.405 CB 1.459 28 residues pruned to eliminate duplicates Z: 25 25.273 2.273 0.706 0.447 0.875 0.542 CB 1.605 25 residues pruned to eliminate duplicates Z: 45 58.886 2.223 1.120 0.695 0.977 0.682 CB 1.613 46 residues pruned to eliminate duplicates Z: 19 22.785 2.139 0.822 0.454 0.889 0.556 CB 1.626 19 residues pruned to eliminate duplicates Z: 11 15.727 1.867 0.458 0.803 1.000 0.800 CB 1.402 11 residues pruned to eliminate duplicates Z: 27 32.989 2.207 0.949 0.497 0.962 0.538 CB 1.568 27 residues pruned to eliminate duplicates Z: 25 39.533 2.156 0.779 0.916 1.000 0.708 CB 1.485 25 residues pruned to eliminate duplicates Z: 26 39.462 2.091 0.809 0.930 0.960 0.760 CA 1.520 26 residues pruned to eliminate duplicates Z: 28 21.828 2.218 0.683 0.403 0.815 0.519 CB 1.530 28 residues pruned to eliminate duplicates Z: 10 12.027 1.848 0.345 0.786 1.000 0.778 CA 1.254 10 residues pruned to eliminate duplicates Z: 24 47.871 2.254 0.972 0.918 0.957 0.696 CA 1.655 24 residues pruned to eliminate duplicates Z: 52 52.951 2.123 1.097 0.678 0.941 0.588 CB 1.502 52 residues pruned to eliminate duplicates Z: 10 14.536 1.893 0.374 0.813 1.000 0.556 CA 1.419 10 residues pruned to eliminate duplicates Z: 9 14.144 2.200 1.026 0.515 0.875 0.625 CB 1.263 9 residues pruned to eliminate duplicates Z: 25 52.159 2.162 1.220 0.899 1.000 0.667 CB 1.586 25 residues pruned to eliminate duplicates Z: 9 16.614 1.918 0.875 0.722 1.000 0.625 CB 1.337 9 residues pruned to eliminate duplicates Z: 51 52.678 2.341 1.143 0.447 0.940 0.580 CB 1.669 51 residues pruned to eliminate duplicates Z: 30 37.736 2.346 1.151 0.400 0.931 0.586 CB 1.657 30 residues pruned to eliminate duplicates Z: 29 41.765 2.378 1.118 0.446 0.964 0.679 CB 1.719 29 residues pruned to eliminate duplicates Z: 8 7.634 2.134 0.016 0.572 0.857 0.714 CB 1.448 Z: 26 49.266 2.136 1.091 0.917 1.000 0.520 CA 1.556 25 residues pruned to eliminate duplicates Z: 46 27.862 2.111 0.648 0.420 0.844 0.311 CB 1.537 46 residues pruned to eliminate duplicates Z: 15 5.603 1.752 0.183 0.355 0.714 0.357 CB 1.183 13 residues pruned to eliminate duplicates Z: 17 33.493 2.341 1.051 0.556 0.938 0.625 CB 1.760 17 residues pruned to eliminate duplicates Z: 25 48.223 2.191 0.950 0.941 1.000 0.917 CB 1.599 25 residues pruned to eliminate duplicates Z: 10 12.872 1.976 0.112 0.856 1.000 0.778 CA 1.440 10 residues pruned to eliminate duplicates Z: 9 14.618 2.087 0.260 0.853 1.000 0.875 CB 1.453 9 residues pruned to eliminate duplicates Z: 16 20.175 2.187 0.593 0.547 0.867 0.667 CB 1.647 16 residues pruned to eliminate duplicates Z: 31 16.553 2.015 0.711 0.414 0.733 0.533 CB 1.308 31 residues pruned to eliminate duplicates Z: 24 52.955 2.240 1.124 0.926 1.000 0.826 CB 1.627 24 residues pruned to eliminate duplicates Z: 20 18.819 2.126 0.931 0.344 0.842 0.421 CB 1.479 20 residues pruned to eliminate duplicates Z: 19 13.432 2.077 0.739 0.351 0.833 0.556 CB 1.236 19 residues pruned to eliminate duplicates Z: 9 23.262 2.156 0.795 0.770 1.000 0.500 CB 1.673 9 residues pruned to eliminate duplicates Z: 32 36.568 2.269 1.125 0.408 0.935 0.548 CB 1.603 32 residues pruned to eliminate duplicates Z: 20 18.934 2.215 0.518 0.445 0.842 0.368 CB 1.624 20 residues pruned to eliminate duplicates Z: 44 48.532 2.319 1.067 0.494 0.930 0.628 CB 1.670 44 residues pruned to eliminate duplicates Z: 10 13.127 1.908 0.384 0.808 1.000 0.778 CA 1.267 10 residues pruned to eliminate duplicates Z: 25 41.388 2.164 0.666 0.941 1.000 0.958 CB 1.626 25 residues pruned to eliminate duplicates Z: 25 46.302 2.181 1.021 0.903 0.958 0.542 CB 1.594 26 residues pruned to eliminate duplicates Z: 8 12.711 2.029 0.905 0.511 0.857 0.571 CA 1.435 8 residues pruned to eliminate duplicates Z: 15 11.278 2.020 0.794 0.349 0.714 0.500 CB 1.371 15 residues pruned to eliminate duplicates Z: 21 43.086 2.377 1.227 0.484 1.000 0.650 CA 1.850 21 residues pruned to eliminate duplicates Z: 25 50.653 2.215 1.125 0.914 0.958 0.792 CB 1.621 25 residues pruned to eliminate duplicates Z: 11 14.144 1.818 0.445 0.836 1.000 0.600 CA 1.275 11 residues pruned to eliminate duplicates Z: 6 7.458 1.888 0.630 0.385 0.800 0.600 CA 1.530 6 residues pruned to eliminate duplicates Z: 38 42.716 2.295 1.035 0.441 0.919 0.541 CB 1.738 38 residues pruned to eliminate duplicates Z: 7 5.498 1.629 0.518 0.262 0.833 0.333 O 1.430 Z: 37 39.703 2.293 0.992 0.472 0.889 0.583 CB 1.678 37 residues pruned to eliminate duplicates Z: 23 20.820 2.077 0.898 0.419 0.864 0.500 CB 1.418 33 residues pruned to eliminate duplicates Z: 25 46.422 2.142 0.930 0.917 1.000 0.833 CA 1.617 25 residues pruned to eliminate duplicates Z: 26 41.641 2.097 0.776 0.909 1.000 0.760 CA 1.587 26 residues pruned to eliminate duplicates Z: 38 38.124 2.246 0.931 0.501 0.919 0.622 CB 1.572 36 residues pruned to eliminate duplicates Z: 38 29.652 2.203 0.728 0.489 0.919 0.622 CB 1.409 38 residues pruned to eliminate duplicates Z: 38 42.845 2.259 0.892 0.501 0.946 0.649 CB 1.741 38 residues pruned to eliminate duplicates Z: 12 4.671 1.682 0.157 0.369 0.818 0.545 CB 1.018 12 residues pruned to eliminate duplicates Z: 24 52.584 2.210 1.137 0.933 1.000 0.696 CB 1.620 24 residues pruned to eliminate duplicates Z: 38 35.936 2.266 0.937 0.381 0.919 0.568 CB 1.662 38 residues pruned to eliminate duplicates Z: 8 13.758 1.968 0.446 0.720 1.000 0.429 CB 1.498 8 residues pruned to eliminate duplicates Z: 32 29.433 2.179 0.970 0.387 0.871 0.516 CB 1.594 32 residues pruned to eliminate duplicates Z: 7 6.595 1.867 0.063 0.675 0.833 0.833 N 1.386 Z: 7 4.834 1.834 -0.227 0.653 0.833 0.667 CB 1.448 Z: 23 53.053 2.220 1.128 0.953 1.000 0.818 CB 1.648 23 residues pruned to eliminate duplicates Z: 6 3.123 1.802 0.106 0.513 0.600 0.600 CB 1.152 Z: 10 13.781 1.895 0.343 0.808 1.000 0.444 CA 1.380 10 residues pruned to eliminate duplicates Z: 26 38.151 2.078 0.719 0.904 1.000 0.880 CA 1.522 26 residues pruned to eliminate duplicates Z: 14 7.616 1.782 0.599 0.443 0.769 0.538 CB 1.022 14 residues pruned to eliminate duplicates Z: 28 44.513 2.327 1.214 0.474 0.963 0.704 CB 1.773 28 residues pruned to eliminate duplicates Z: 16 19.283 2.146 0.592 0.466 1.000 0.667 CB 1.508 16 residues pruned to eliminate duplicates Z: 24 41.904 2.485 0.989 0.492 0.957 0.696 CB 1.863 24 residues pruned to eliminate duplicates Z: 29 34.898 2.226 1.138 0.441 0.929 0.500 CB 1.585 29 residues pruned to eliminate duplicates Z: 25 28.383 2.350 0.874 0.451 0.875 0.458 CB 1.580 25 residues pruned to eliminate duplicates Z: 29 41.594 2.369 1.136 0.458 0.929 0.679 CB 1.746 29 residues pruned to eliminate duplicates Z: 10 16.136 2.195 0.852 0.517 0.889 0.778 CB 1.464 10 residues pruned to eliminate duplicates Z: 8 3.980 1.531 0.278 0.464 0.714 0.286 C 1.116 Z: 79 71.153 2.243 1.091 0.594 0.962 0.564 CB 1.633 87 residues pruned to eliminate duplicates Z: 44 41.017 2.293 1.014 0.397 0.930 0.488 CB 1.622 44 residues pruned to eliminate duplicates Z: 17 31.136 2.294 1.076 0.542 0.938 0.625 CB 1.674 17 residues pruned to eliminate duplicates Z: 11 14.290 1.826 0.342 0.881 1.000 0.900 CA 1.335 11 residues pruned to eliminate duplicates Z: 9 9.398 1.721 0.702 0.559 1.000 0.750 CB 1.071 Z: 26 36.954 2.398 0.994 0.500 0.920 0.640 CB 1.681 26 residues pruned to eliminate duplicates Z: 84 62.847 2.216 1.029 0.537 0.940 0.590 CB 1.574 84 residues pruned to eliminate duplicates Z: 15 24.139 2.235 0.855 0.528 0.857 0.571 CB 1.765 15 residues pruned to eliminate duplicates Z: 7 10.972 2.144 0.314 0.762 0.833 0.667 CB 1.512 7 residues pruned to eliminate duplicates Z: 26 23.814 2.296 0.594 0.468 0.880 0.640 CB 1.528 26 residues pruned to eliminate duplicates Z: 27 15.286 2.039 0.559 0.282 0.769 0.385 CB 1.567 27 residues pruned to eliminate duplicates Z: 6 4.873 1.822 0.509 0.331 0.800 0.600 CB 1.192 Using tripeptides from previous cycle as seeds Z: 23 50.295 2.270 0.926 0.938 1.000 0.773 CA 1.705 23 residues pruned to eliminate duplicates Z: 23 47.407 2.251 1.026 0.914 0.955 0.818 CA 1.643 23 residues pruned to eliminate duplicates Z: 25 47.741 2.223 1.139 0.859 0.917 0.667 CB 1.645 25 residues pruned to eliminate duplicates Z: 113 72.165 2.254 0.965 0.544 0.929 0.571 CB 1.588 113 residues pruned to eliminate duplicates Z: 46 55.272 2.187 1.035 0.734 0.956 0.644 CB 1.570 45 residues pruned to eliminate duplicates Z: 24 53.168 2.265 1.037 0.937 1.000 0.783 CB 1.672 24 residues pruned to eliminate duplicates Z: 26 48.989 2.198 1.041 0.870 1.000 0.720 CB 1.594 26 residues pruned to eliminate duplicates Z: 24 55.267 2.259 1.119 0.938 1.000 0.870 CA 1.673 24 residues pruned to eliminate duplicates Z: 46 50.260 2.171 1.028 0.696 0.911 0.622 CB 1.562 46 residues pruned to eliminate duplicates Z: 25 47.820 2.160 0.980 0.923 0.958 0.792 CA 1.673 25 residues pruned to eliminate duplicates Z: 25 55.151 2.239 1.195 0.865 1.000 0.833 CB 1.678 26 residues pruned to eliminate duplicates Z: 25 52.565 2.178 1.094 0.932 1.000 0.833 CB 1.643 25 residues pruned to eliminate duplicates Z: 26 50.187 2.190 1.120 0.872 1.000 0.760 CB 1.575 26 residues pruned to eliminate duplicates Z: 24 51.584 2.205 1.187 0.898 1.000 0.696 CA 1.596 24 residues pruned to eliminate duplicates Z: 25 52.373 2.238 1.211 0.868 0.958 0.625 CB 1.649 25 residues pruned to eliminate duplicates Z: 26 50.913 2.193 1.203 0.868 0.960 0.800 CB 1.605 26 residues pruned to eliminate duplicates Z: 26 49.719 2.196 1.188 0.875 0.960 0.760 CB 1.568 26 residues pruned to eliminate duplicates Z: 26 54.866 2.186 1.247 0.884 1.000 0.720 CB 1.614 25 residues pruned to eliminate duplicates Z: 6 8.918 1.769 1.081 0.417 0.800 0.600 C 1.476 6 residues pruned to eliminate duplicates Z: 17 36.612 2.407 1.202 0.543 0.938 0.688 CB 1.765 17 residues pruned to eliminate duplicates Z: 18 27.982 2.354 0.949 0.446 0.941 0.588 CB 1.661 18 residues pruned to eliminate duplicates Z: 60 51.672 2.255 1.047 0.445 0.932 0.492 CB 1.654 60 residues pruned to eliminate duplicates Z: 22 27.107 2.091 0.906 0.512 0.952 0.714 CB 1.540 22 residues pruned to eliminate duplicates Z: 19 32.269 2.256 0.989 0.537 0.944 0.667 CB 1.731 19 residues pruned to eliminate duplicates Z: 52 49.156 2.335 1.014 0.455 0.902 0.627 CB 1.700 52 residues pruned to eliminate duplicates Z: 19 30.330 2.254 1.062 0.553 0.833 0.778 CB 1.754 19 residues pruned to eliminate duplicates Z: 29 42.784 2.385 1.188 0.437 0.964 0.571 CB 1.716 29 residues pruned to eliminate duplicates Z: 64 45.596 2.288 0.867 0.440 0.905 0.460 CB 1.580 64 residues pruned to eliminate duplicates Z: 62 48.906 2.315 0.934 0.466 0.869 0.508 CB 1.666 62 residues pruned to eliminate duplicates Z: 30 43.132 2.370 1.324 0.429 0.931 0.621 CB 1.680 30 residues pruned to eliminate duplicates Z: 29 40.857 2.369 1.166 0.442 0.929 0.607 CB 1.720 29 residues pruned to eliminate duplicates Z: 30 37.073 2.389 0.975 0.417 0.966 0.655 CB 1.648 30 residues pruned to eliminate duplicates Z: 38 43.438 2.317 1.000 0.501 0.919 0.649 CB 1.675 38 residues pruned to eliminate duplicates Z: 39 42.408 2.292 1.045 0.497 0.921 0.579 CB 1.599 39 residues pruned to eliminate duplicates Z: 29 39.755 2.370 1.043 0.427 0.964 0.679 CB 1.736 29 residues pruned to eliminate duplicates Z: 29 42.555 2.377 1.215 0.435 0.929 0.571 CB 1.759 29 residues pruned to eliminate duplicates Z: 28 46.843 2.378 1.177 0.467 1.000 0.630 CB 1.801 28 residues pruned to eliminate duplicates Z: 28 40.439 2.361 1.097 0.447 0.926 0.593 CB 1.793 28 residues pruned to eliminate duplicates Z: 28 43.934 2.421 1.323 0.422 0.926 0.630 CB 1.760 28 residues pruned to eliminate duplicates Z: 28 44.829 2.386 1.150 0.473 0.963 0.630 CB 1.795 28 residues pruned to eliminate duplicates Z: 29 40.196 2.377 1.170 0.434 0.929 0.607 CB 1.699 29 residues pruned to eliminate duplicates Z: 37 44.594 2.318 1.003 0.508 0.944 0.583 CB 1.682 37 residues pruned to eliminate duplicates Z: 58 43.659 2.297 0.853 0.399 0.912 0.561 CB 1.657 58 residues pruned to eliminate duplicates Z: 30 35.017 2.318 0.936 0.416 0.931 0.621 CB 1.700 30 residues pruned to eliminate duplicates Z: 37 43.081 2.312 1.058 0.521 0.889 0.667 CB 1.663 37 residues pruned to eliminate duplicates Z: 36 44.493 2.341 0.996 0.508 0.914 0.571 CB 1.746 36 residues pruned to eliminate duplicates Z: 56 45.562 2.315 0.916 0.478 0.873 0.545 CB 1.622 56 residues pruned to eliminate duplicates Z: 10 16.706 2.061 0.532 0.785 1.000 0.778 CB 1.372 Z: 10 16.574 1.893 0.595 0.810 1.000 0.556 CA 1.396 20 residues pruned to eliminate duplicates Z: 39 29.408 2.198 0.767 0.439 0.842 0.421 CB 1.553 39 residues pruned to eliminate duplicates Z: 10 16.362 2.042 0.574 0.756 0.889 0.667 CA 1.519 10 residues pruned to eliminate duplicates Z: 35 29.500 2.258 0.672 0.488 0.882 0.588 CB 1.537 35 residues pruned to eliminate duplicates Z: 62 44.181 2.319 0.795 0.457 0.869 0.574 CB 1.635 62 residues pruned to eliminate duplicates Z: 35 25.655 2.221 0.613 0.505 0.824 0.412 CB 1.484 35 residues pruned to eliminate duplicates Z: 35 30.882 2.225 0.692 0.532 0.882 0.471 CB 1.545 35 residues pruned to eliminate duplicates Z: 26 25.869 2.284 0.789 0.569 0.760 0.480 CB 1.558 26 residues pruned to eliminate duplicates Z: 35 30.008 2.245 0.715 0.488 0.912 0.559 CB 1.484 35 residues pruned to eliminate duplicates Z: 11 19.554 2.305 0.980 0.447 0.800 0.500 CB 1.789 11 residues pruned to eliminate duplicates Z: 41 28.147 2.197 0.928 0.313 0.825 0.450 CB 1.567 41 residues pruned to eliminate duplicates Z: 26 24.088 2.284 0.676 0.427 0.920 0.520 CB 1.476 26 residues pruned to eliminate duplicates Z: 35 31.510 2.203 0.764 0.532 0.882 0.559 CB 1.526 35 residues pruned to eliminate duplicates Z: 43 26.907 2.137 0.675 0.453 0.881 0.429 CB 1.381 43 residues pruned to eliminate duplicates Z: 61 46.917 2.310 0.928 0.445 0.883 0.567 CB 1.630 38 residues pruned to eliminate duplicates Z: 7 9.819 1.977 0.293 0.540 1.000 0.167 C 1.508 7 residues pruned to eliminate duplicates Z: 25 22.383 2.139 0.697 0.439 0.833 0.500 CB 1.609 25 residues pruned to eliminate duplicates Z: 47 35.922 2.191 0.812 0.500 0.891 0.500 CB 1.497 47 residues pruned to eliminate duplicates Z: 33 26.108 2.179 0.612 0.454 0.906 0.469 CB 1.521 33 residues pruned to eliminate duplicates Z: 41 26.868 2.140 0.682 0.384 0.850 0.475 CB 1.570 41 residues pruned to eliminate duplicates Z: 26 27.158 2.278 0.706 0.438 0.920 0.560 CB 1.621 26 residues pruned to eliminate duplicates Z: 27 22.160 2.248 0.664 0.354 0.885 0.423 CB 1.538 27 residues pruned to eliminate duplicates Z: 34 35.021 2.270 0.805 0.534 0.879 0.545 CB 1.637 34 residues pruned to eliminate duplicates Z: 27 27.509 2.276 0.867 0.389 0.885 0.500 CB 1.615 27 residues pruned to eliminate duplicates Z: 48 34.033 2.212 0.773 0.420 0.915 0.489 CB 1.504 48 residues pruned to eliminate duplicates Z: 63 52.893 2.334 1.012 0.460 0.919 0.532 CB 1.621 63 residues pruned to eliminate duplicates Z: 27 26.010 2.186 0.812 0.420 0.923 0.538 CB 1.517 27 residues pruned to eliminate duplicates Z: 34 30.382 2.214 0.833 0.491 0.848 0.576 CB 1.550 34 residues pruned to eliminate duplicates Z: 37 35.310 2.211 0.842 0.502 0.917 0.472 CB 1.573 37 residues pruned to eliminate duplicates Z: 6 4.921 1.507 0.874 0.385 0.800 0.400 N 1.101 6 residues pruned to eliminate duplicates Z: 36 44.467 2.365 1.041 0.425 0.943 0.514 CA 1.785 36 residues pruned to eliminate duplicates Z: 9 10.634 1.985 1.057 0.379 0.875 0.625 CA 1.197 9 residues pruned to eliminate duplicates Z: 36 41.197 2.336 1.038 0.427 0.914 0.543 CB 1.725 36 residues pruned to eliminate duplicates Z: 40 34.645 2.249 1.002 0.392 0.872 0.410 CB 1.584 40 residues pruned to eliminate duplicates Z: 36 40.289 2.330 1.110 0.432 0.886 0.543 CB 1.679 36 residues pruned to eliminate duplicates Z: 44 47.329 2.322 0.993 0.488 0.930 0.488 CB 1.697 44 residues pruned to eliminate duplicates Z: 29 43.770 2.391 1.261 0.426 0.964 0.571 CB 1.714 29 residues pruned to eliminate duplicates Z: 27 48.708 2.418 1.207 0.465 1.000 0.615 CA 1.855 27 residues pruned to eliminate duplicates Z: 35 37.080 2.375 0.979 0.372 0.882 0.559 CB 1.758 35 residues pruned to eliminate duplicates 113 residues left after pruning, divided into chains as follows: A: 113 CC for partial structure against native data = 48.46 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.299, Contrast = 0.533, Connect. = 0.740 for dens.mod. cycle 1 = 0.299, Contrast = 0.616, Connect. = 0.773 for dens.mod. cycle 2 = 0.299, Contrast = 0.730, Connect. = 0.797 for dens.mod. cycle 3 = 0.299, Contrast = 0.743, Connect. = 0.800 for dens.mod. cycle 4 = 0.299, Contrast = 0.756, Connect. = 0.802 for dens.mod. cycle 5 = 0.299, Contrast = 0.760, Connect. = 0.803 for dens.mod. cycle 6 = 0.299, Contrast = 0.765, Connect. = 0.804 for dens.mod. cycle 7 = 0.299, Contrast = 0.765, Connect. = 0.804 for dens.mod. cycle 8 = 0.299, Contrast = 0.767, Connect. = 0.806 for dens.mod. cycle 9 = 0.299, Contrast = 0.766, Connect. = 0.806 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 658 peaks > 0.5 sigma used to seed fragment search Space for about 173 unique residues taking solvent into account 145 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 33 27.652 2.126 0.744 0.431 0.875 0.438 CB 1.618 B: 28 40.135 2.333 1.050 0.459 1.000 0.593 CB 1.684 C: 15 16.211 2.068 0.878 0.449 0.857 0.500 CB 1.372 D: 24 55.293 2.242 1.225 0.932 1.000 0.478 CB 1.614 E: 25 53.673 2.228 1.131 0.941 1.000 0.625 CB 1.601 25 residues pruned to eliminate duplicates F: 16 24.489 2.223 1.065 0.458 0.867 0.467 CA 1.659 15 residues pruned to eliminate duplicates G: 19 28.731 2.329 0.910 0.495 0.889 0.667 CB 1.720 15 residues pruned to eliminate duplicates H: 111 68.706 2.275 0.896 0.542 0.891 0.564 CB 1.636 104 residues pruned to eliminate duplicates I: 24 48.651 2.260 0.926 0.950 0.957 0.783 CB 1.680 24 residues pruned to eliminate duplicates J: 53 40.900 2.228 0.905 0.442 0.865 0.462 CB 1.639 53 residues pruned to eliminate duplicates K: 27 20.237 2.278 0.625 0.408 0.769 0.462 CB 1.535 27 residues pruned to eliminate duplicates L: 25 53.509 2.207 1.106 0.938 1.000 0.917 CB 1.634 24 residues pruned to eliminate duplicates M: 25 52.856 2.211 1.069 0.941 1.000 0.708 CB 1.637 25 residues pruned to eliminate duplicates N: 25 47.142 2.180 1.016 0.912 0.958 0.375 CB 1.618 25 residues pruned to eliminate duplicates O: 25 47.457 2.209 0.938 0.925 0.958 0.708 CB 1.657 25 residues pruned to eliminate duplicates P: 25 51.308 2.223 1.110 0.945 0.958 0.792 CB 1.612 25 residues pruned to eliminate duplicates Q: 7 9.023 2.129 0.298 0.767 0.833 0.500 CB 1.262 7 residues pruned to eliminate duplicates R: 25 51.025 2.194 1.107 0.951 1.000 0.625 CB 1.553 25 residues pruned to eliminate duplicates S: 19 13.421 1.951 0.813 0.425 0.778 0.389 CB 1.244 19 residues pruned to eliminate duplicates T: 24 52.034 2.280 0.925 0.943 1.000 0.870 CA 1.713 24 residues pruned to eliminate duplicates U: 25 54.703 2.230 1.090 0.945 1.000 0.667 CB 1.658 25 residues pruned to eliminate duplicates V: 25 44.621 2.175 0.898 0.872 1.000 0.667 CB 1.608 25 residues pruned to eliminate duplicates W: 61 50.467 2.326 0.857 0.477 0.933 0.483 CB 1.654 62 residues pruned to eliminate duplicates X: 9 12.176 2.054 0.588 0.778 0.750 0.375 CA 1.377 9 residues pruned to eliminate duplicates Y: 25 48.650 2.191 0.971 0.937 1.000 0.833 CB 1.600 25 residues pruned to eliminate duplicates Z: 48 55.422 2.218 1.057 0.670 0.915 0.681 CB 1.655 49 residues pruned to eliminate duplicates Z: 46 33.518 2.154 0.842 0.434 0.889 0.533 CB 1.517 46 residues pruned to eliminate duplicates Z: 36 39.681 2.367 1.166 0.366 0.886 0.543 CB 1.705 36 residues pruned to eliminate duplicates Z: 63 47.338 2.310 0.872 0.465 0.903 0.500 CB 1.595 62 residues pruned to eliminate duplicates Z: 78 71.703 2.300 1.107 0.582 0.922 0.597 CB 1.691 78 residues pruned to eliminate duplicates Z: 10 16.939 2.055 0.776 0.764 0.889 0.444 CB 1.377 10 residues pruned to eliminate duplicates Z: 24 52.847 2.284 0.995 0.935 1.000 0.870 CB 1.684 24 residues pruned to eliminate duplicates Z: 7 5.389 1.710 -0.091 0.706 0.833 0.833 C 1.408 Z: 29 39.851 2.373 1.067 0.462 0.964 0.679 CB 1.656 29 residues pruned to eliminate duplicates Z: 20 24.423 2.199 0.834 0.570 0.895 0.632 CB 1.452 20 residues pruned to eliminate duplicates Z: 25 45.699 2.185 0.936 0.910 0.958 0.708 CB 1.632 25 residues pruned to eliminate duplicates Z: 25 54.443 2.213 1.162 0.934 1.000 0.792 CB 1.620 25 residues pruned to eliminate duplicates Z: 17 20.576 2.138 1.169 0.428 0.938 0.438 CB 1.275 17 residues pruned to eliminate duplicates Z: 8 16.751 2.063 0.578 0.805 1.000 0.857 CA 1.491 8 residues pruned to eliminate duplicates Z: 24 59.398 2.281 1.200 0.943 1.000 0.783 CB 1.710 24 residues pruned to eliminate duplicates Z: 46 40.580 2.247 0.870 0.487 0.911 0.533 CB 1.601 46 residues pruned to eliminate duplicates Z: 10 13.042 1.907 0.190 0.862 1.000 0.889 CA 1.407 10 residues pruned to eliminate duplicates Z: 24 34.178 2.384 0.809 0.489 1.000 0.565 CB 1.671 25 residues pruned to eliminate duplicates Z: 8 11.206 2.115 0.139 0.823 0.857 0.714 CA 1.550 8 residues pruned to eliminate duplicates Z: 26 29.019 2.301 0.865 0.426 0.880 0.520 CB 1.660 26 residues pruned to eliminate duplicates Z: 11 13.082 1.848 0.369 0.773 1.000 0.700 CA 1.285 11 residues pruned to eliminate duplicates Z: 34 28.377 2.253 0.990 0.376 0.879 0.576 CB 1.431 34 residues pruned to eliminate duplicates Z: 8 12.471 2.065 0.245 0.874 0.857 0.857 CA 1.558 8 residues pruned to eliminate duplicates Z: 26 44.708 2.169 0.953 0.930 0.920 0.760 CA 1.605 26 residues pruned to eliminate duplicates Z: 8 14.041 2.068 0.601 0.743 0.857 0.714 CB 1.505 8 residues pruned to eliminate duplicates Z: 36 47.200 2.335 1.165 0.435 0.971 0.571 CB 1.738 36 residues pruned to eliminate duplicates Z: 9 13.367 2.163 1.041 0.443 0.875 0.625 CB 1.298 9 residues pruned to eliminate duplicates Z: 9 12.180 2.046 0.059 0.829 1.000 0.875 CA 1.495 9 residues pruned to eliminate duplicates Z: 61 50.471 2.317 0.985 0.438 0.900 0.567 CB 1.678 61 residues pruned to eliminate duplicates Z: 20 4.535 1.511 0.422 0.245 0.737 0.368 CB 0.882 7 residues pruned to eliminate duplicates Z: 26 41.840 2.135 0.783 0.937 0.960 0.880 CA 1.594 26 residues pruned to eliminate duplicates Z: 38 38.480 2.291 1.000 0.494 0.892 0.568 CB 1.557 38 residues pruned to eliminate duplicates Z: 28 44.500 2.377 1.013 0.476 1.000 0.630 CB 1.834 28 residues pruned to eliminate duplicates Z: 26 23.530 2.267 0.683 0.425 0.800 0.320 CB 1.666 26 residues pruned to eliminate duplicates Z: 14 24.686 2.326 0.950 0.478 0.846 0.692 CB 1.825 34 residues pruned to eliminate duplicates Z: 40 41.686 2.261 0.934 0.430 0.974 0.513 CB 1.684 40 residues pruned to eliminate duplicates Z: 25 43.015 2.157 0.783 0.929 1.000 0.875 CB 1.598 25 residues pruned to eliminate duplicates Z: 8 3.921 1.835 0.217 0.457 0.571 0.571 CB 1.213 Z: 46 48.897 2.274 1.087 0.478 0.933 0.578 CB 1.683 46 residues pruned to eliminate duplicates Z: 51 25.809 2.036 0.546 0.457 0.880 0.460 CB 1.377 59 residues pruned to eliminate duplicates Z: 30 35.422 2.307 1.101 0.391 0.931 0.586 CB 1.635 30 residues pruned to eliminate duplicates Z: 10 15.138 1.857 0.880 0.757 0.889 0.556 CA 1.294 10 residues pruned to eliminate duplicates Z: 24 34.276 2.142 0.595 0.931 0.957 0.913 CA 1.529 24 residues pruned to eliminate duplicates Z: 9 19.419 2.060 0.718 0.837 1.000 0.875 CA 1.451 9 residues pruned to eliminate duplicates Z: 17 22.359 2.242 1.037 0.347 0.938 0.438 CB 1.540 17 residues pruned to eliminate duplicates Z: 7 6.915 1.682 0.156 0.822 1.000 0.833 CB 1.099 7 residues pruned to eliminate duplicates Z: 10 17.507 1.979 0.682 0.798 1.000 0.444 CA 1.350 10 residues pruned to eliminate duplicates Z: 7 6.656 1.889 1.407 0.450 0.667 0.500 CB 0.944 Z: 20 27.029 2.328 0.572 0.455 1.000 0.474 CB 1.774 20 residues pruned to eliminate duplicates Z: 62 46.579 2.300 0.813 0.449 0.934 0.557 CB 1.614 62 residues pruned to eliminate duplicates Z: 25 50.607 2.175 1.031 0.928 1.000 0.833 CB 1.638 25 residues pruned to eliminate duplicates Z: 8 16.383 2.293 0.500 0.739 0.857 0.714 CB 1.694 8 residues pruned to eliminate duplicates Z: 16 25.576 2.311 0.787 0.470 0.933 0.600 CB 1.766 16 residues pruned to eliminate duplicates Z: 52 47.857 2.148 0.870 0.661 0.941 0.667 CB 1.526 52 residues pruned to eliminate duplicates Z: 12 13.568 1.923 1.033 0.415 0.909 0.455 CB 1.257 19 residues pruned to eliminate duplicates Z: 55 43.909 2.294 0.933 0.460 0.889 0.481 CB 1.579 55 residues pruned to eliminate duplicates Z: 24 47.679 2.249 0.986 0.908 0.957 0.870 CB 1.653 24 residues pruned to eliminate duplicates Z: 30 25.782 2.180 0.664 0.577 0.897 0.517 CB 1.367 30 residues pruned to eliminate duplicates Z: 7 10.194 1.653 0.443 0.842 1.000 0.833 N 1.300 7 residues pruned to eliminate duplicates Z: 11 7.810 1.976 0.519 0.572 0.800 0.700 CB 0.959 Z: 20 35.248 2.429 1.183 0.483 0.895 0.579 CB 1.734 20 residues pruned to eliminate duplicates Z: 27 18.459 2.034 0.819 0.357 0.885 0.346 CB 1.290 27 residues pruned to eliminate duplicates Z: 11 14.087 1.888 0.403 0.771 1.000 0.700 CA 1.323 11 residues pruned to eliminate duplicates Z: 17 26.953 2.236 0.863 0.591 0.938 0.812 CB 1.582 17 residues pruned to eliminate duplicates Z: 28 40.022 2.355 1.052 0.413 1.000 0.593 CB 1.747 28 residues pruned to eliminate duplicates Z: 20 19.199 2.149 0.654 0.490 0.789 0.632 CB 1.586 20 residues pruned to eliminate duplicates Z: 13 6.948 1.887 0.472 0.321 0.667 0.417 C 1.320 13 residues pruned to eliminate duplicates Z: 25 46.139 2.156 1.113 0.939 1.000 0.583 CB 1.436 25 residues pruned to eliminate duplicates Z: 17 29.696 2.265 1.280 0.546 0.875 0.750 CB 1.571 17 residues pruned to eliminate duplicates Z: 8 7.484 1.834 0.774 0.553 0.857 0.714 CB 0.963 8 residues pruned to eliminate duplicates Z: 46 44.093 2.235 1.191 0.466 0.911 0.533 CB 1.525 46 residues pruned to eliminate duplicates Z: 23 58.600 2.262 1.248 0.950 1.000 0.773 CB 1.695 23 residues pruned to eliminate duplicates Z: 29 39.013 2.372 1.125 0.456 0.893 0.643 CB 1.714 29 residues pruned to eliminate duplicates 7 1.873 1.666 -0.050 0.179 0.667 0.333 CB 1.068 ? Z: 10 14.100 1.951 0.197 0.844 1.000 0.667 CA 1.497 10 residues pruned to eliminate duplicates Z: 29 34.516 2.315 0.974 0.421 0.929 0.571 CB 1.669 29 residues pruned to eliminate duplicates Z: 12 14.091 1.887 0.717 0.520 0.909 0.545 CA 1.414 12 residues pruned to eliminate duplicates Z: 16 34.157 2.081 0.904 0.856 1.000 0.733 CA 1.642 16 residues pruned to eliminate duplicates Z: 18 28.924 2.191 1.027 0.554 0.941 0.647 CB 1.593 18 residues pruned to eliminate duplicates Z: 9 18.558 2.026 0.666 0.836 1.000 0.625 CA 1.455 9 residues pruned to eliminate duplicates Z: 25 40.625 2.461 1.105 0.498 0.917 0.750 CB 1.750 25 residues pruned to eliminate duplicates Z: 58 43.907 2.238 0.931 0.413 0.912 0.368 CB 1.616 58 residues pruned to eliminate duplicates Z: 29 38.284 2.314 0.926 0.511 0.929 0.571 CA 1.729 29 residues pruned to eliminate duplicates Z: 24 45.716 2.213 0.912 0.910 1.000 0.783 CB 1.598 24 residues pruned to eliminate duplicates Z: 62 49.072 2.329 0.855 0.466 0.918 0.541 CB 1.640 62 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 25 54.019 2.219 1.061 0.924 1.000 0.708 CA 1.693 25 residues pruned to eliminate duplicates Z: 79 69.780 2.286 1.026 0.576 0.949 0.564 CB 1.671 79 residues pruned to eliminate duplicates Z: 26 48.247 2.140 1.113 0.907 0.960 0.640 CB 1.580 25 residues pruned to eliminate duplicates Z: 24 49.558 2.261 0.942 0.909 1.000 0.826 CA 1.670 24 residues pruned to eliminate duplicates Z: 45 57.038 2.229 0.974 0.711 0.977 0.614 CB 1.651 45 residues pruned to eliminate duplicates Z: 23 60.952 2.293 1.270 0.953 1.000 0.818 CB 1.717 24 residues pruned to eliminate duplicates Z: 24 57.304 2.284 1.233 0.944 0.957 0.783 CB 1.696 24 residues pruned to eliminate duplicates Z: 44 61.884 2.284 1.118 0.734 0.930 0.651 CB 1.698 44 residues pruned to eliminate duplicates Z: 79 70.532 2.291 1.101 0.569 0.936 0.577 CB 1.658 78 residues pruned to eliminate duplicates Z: 24 55.433 2.294 1.163 0.925 0.957 0.870 CB 1.709 25 residues pruned to eliminate duplicates Z: 26 53.147 2.159 1.196 0.908 1.000 0.880 CA 1.592 26 residues pruned to eliminate duplicates Z: 25 56.395 2.271 1.219 0.862 1.000 0.750 CB 1.678 25 residues pruned to eliminate duplicates Z: 25 58.118 2.273 1.234 0.874 1.000 0.750 CB 1.701 25 residues pruned to eliminate duplicates Z: 25 52.299 2.235 1.087 0.939 0.958 0.583 CB 1.659 25 residues pruned to eliminate duplicates Z: 79 76.934 2.265 1.136 0.604 0.974 0.692 CB 1.674 78 residues pruned to eliminate duplicates Z: 25 56.831 2.232 1.165 0.939 1.000 0.667 CB 1.669 25 residues pruned to eliminate duplicates Z: 46 55.113 2.215 0.952 0.674 1.000 0.600 CB 1.619 46 residues pruned to eliminate duplicates Z: 80 69.368 2.282 1.072 0.585 0.911 0.620 CB 1.669 80 residues pruned to eliminate duplicates Z: 79 74.228 2.265 1.117 0.596 0.949 0.590 CB 1.686 79 residues pruned to eliminate duplicates Z: 79 71.651 2.291 1.090 0.594 0.936 0.590 CB 1.655 79 residues pruned to eliminate duplicates Z: 78 75.089 2.307 1.094 0.582 0.974 0.558 CB 1.681 78 residues pruned to eliminate duplicates Z: 79 70.867 2.253 1.105 0.587 0.936 0.615 CB 1.663 79 residues pruned to eliminate duplicates Z: 79 73.912 2.291 1.073 0.581 0.974 0.641 CB 1.673 79 residues pruned to eliminate duplicates Z: 26 52.679 2.209 1.135 0.872 1.000 0.880 CB 1.628 26 residues pruned to eliminate duplicates Z: 6 4.821 1.702 0.815 0.277 1.000 0.400 CB 0.898 6 residues pruned to eliminate duplicates Z: 78 64.774 2.253 0.959 0.576 0.935 0.584 CB 1.663 78 residues pruned to eliminate duplicates Z: 18 28.992 2.327 0.844 0.520 0.882 0.588 CA 1.820 18 residues pruned to eliminate duplicates Z: 46 61.336 2.224 1.135 0.717 0.956 0.778 CB 1.656 46 residues pruned to eliminate duplicates Z: 18 23.844 2.312 1.148 0.391 0.824 0.471 CB 1.587 18 residues pruned to eliminate duplicates Z: 45 64.118 2.275 1.159 0.710 0.977 0.727 CB 1.664 45 residues pruned to eliminate duplicates Z: 52 60.623 2.222 1.087 0.686 0.980 0.706 CB 1.574 52 residues pruned to eliminate duplicates Z: 79 68.597 2.274 1.083 0.582 0.923 0.615 CB 1.642 80 residues pruned to eliminate duplicates Z: 8 6.272 2.004 0.409 0.409 0.714 0.429 CA 1.292 8 residues pruned to eliminate duplicates Z: 79 74.025 2.295 1.183 0.594 0.923 0.590 CB 1.657 79 residues pruned to eliminate duplicates Z: 15 25.526 2.349 1.004 0.531 0.857 0.571 CB 1.640 15 residues pruned to eliminate duplicates Z: 49 58.710 2.160 1.175 0.701 0.938 0.667 CB 1.602 49 residues pruned to eliminate duplicates Z: 46 59.711 2.227 1.102 0.737 0.956 0.844 CB 1.608 45 residues pruned to eliminate duplicates Z: 6 5.290 1.514 0.428 0.402 1.000 0.600 C 1.213 6 residues pruned to eliminate duplicates Z: 14 8.853 1.847 0.933 0.305 0.692 0.231 CB 1.234 14 residues pruned to eliminate duplicates Z: 41 42.185 2.264 1.097 0.393 0.950 0.500 CB 1.656 41 residues pruned to eliminate duplicates Z: 9 12.261 2.119 1.321 0.348 0.750 0.250 CB 1.386 9 residues pruned to eliminate duplicates Z: 76 44.950 2.243 0.819 0.444 0.880 0.440 CB 1.531 76 residues pruned to eliminate duplicates Z: 36 45.077 2.340 1.133 0.422 0.971 0.571 CB 1.705 36 residues pruned to eliminate duplicates Z: 36 43.048 2.267 1.124 0.425 0.943 0.571 CB 1.733 36 residues pruned to eliminate duplicates Z: 25 29.499 2.243 1.031 0.421 0.917 0.542 CB 1.565 25 residues pruned to eliminate duplicates Z: 37 35.695 2.333 1.002 0.376 0.889 0.444 CB 1.635 37 residues pruned to eliminate duplicates Z: 28 43.312 2.405 1.153 0.431 0.963 0.444 CB 1.795 28 residues pruned to eliminate duplicates Z: 32 36.268 2.241 1.158 0.379 0.903 0.581 CB 1.696 32 residues pruned to eliminate duplicates Z: 16 32.372 2.440 1.192 0.470 0.933 0.733 CA 1.727 16 residues pruned to eliminate duplicates Z: 29 35.815 2.377 1.004 0.412 0.893 0.679 CB 1.744 29 residues pruned to eliminate duplicates Z: 29 40.856 2.364 1.117 0.432 0.964 0.607 CB 1.716 29 residues pruned to eliminate duplicates Z: 16 29.781 2.354 1.073 0.523 0.867 0.667 CB 1.776 16 residues pruned to eliminate duplicates Z: 29 44.664 2.413 1.217 0.430 0.964 0.643 CB 1.760 29 residues pruned to eliminate duplicates Z: 29 44.919 2.399 1.370 0.412 0.929 0.607 CB 1.764 29 residues pruned to eliminate duplicates Z: 29 42.859 2.390 1.226 0.406 0.964 0.571 CB 1.743 29 residues pruned to eliminate duplicates Z: 55 51.236 2.308 0.999 0.515 0.926 0.352 CB 1.608 56 residues pruned to eliminate duplicates Z: 6 3.166 1.735 0.544 0.298 0.600 0.000 CB 1.104 6 residues pruned to eliminate duplicates Z: 29 42.753 2.387 1.280 0.421 0.929 0.571 CB 1.737 29 residues pruned to eliminate duplicates Z: 28 45.828 2.417 1.155 0.450 1.000 0.704 CB 1.783 28 residues pruned to eliminate duplicates Z: 29 37.026 2.400 1.058 0.431 0.929 0.393 CB 1.640 29 residues pruned to eliminate duplicates Z: 30 40.291 2.371 1.169 0.428 0.931 0.621 CB 1.684 30 residues pruned to eliminate duplicates Z: 30 36.939 2.367 1.152 0.413 0.897 0.586 CB 1.646 30 residues pruned to eliminate duplicates Z: 28 45.779 2.402 1.269 0.430 0.963 0.741 CB 1.804 28 residues pruned to eliminate duplicates Z: 63 50.141 2.307 0.887 0.478 0.919 0.516 CB 1.626 63 residues pruned to eliminate duplicates Z: 63 47.317 2.298 0.885 0.456 0.903 0.484 CB 1.606 63 residues pruned to eliminate duplicates Z: 62 43.175 2.305 0.844 0.449 0.869 0.574 CB 1.578 62 residues pruned to eliminate duplicates Z: 73 50.199 2.281 0.988 0.428 0.903 0.528 CB 1.558 71 residues pruned to eliminate duplicates Z: 12 12.849 1.953 0.466 0.603 0.909 0.636 CB 1.349 12 residues pruned to eliminate duplicates Z: 38 39.671 2.314 0.879 0.495 0.919 0.676 CB 1.641 38 residues pruned to eliminate duplicates Z: 35 24.936 2.210 0.594 0.466 0.824 0.441 CB 1.526 35 residues pruned to eliminate duplicates Z: 43 42.817 2.343 0.938 0.454 0.929 0.571 CB 1.642 43 residues pruned to eliminate duplicates Z: 38 29.737 2.128 0.723 0.502 0.865 0.486 CB 1.538 36 residues pruned to eliminate duplicates Z: 11 14.838 1.810 0.550 0.828 1.000 0.800 CA 1.260 11 residues pruned to eliminate duplicates Z: 48 27.129 2.210 0.681 0.370 0.809 0.319 CB 1.515 32 residues pruned to eliminate duplicates Z: 10 12.456 1.948 0.400 0.814 0.889 0.556 CA 1.303 10 residues pruned to eliminate duplicates Z: 35 26.958 2.205 0.616 0.534 0.853 0.500 CB 1.471 35 residues pruned to eliminate duplicates Z: 48 34.992 2.183 0.828 0.430 0.872 0.468 CB 1.577 48 residues pruned to eliminate duplicates Z: 35 27.874 2.247 0.638 0.490 0.853 0.500 CB 1.539 35 residues pruned to eliminate duplicates Z: 48 33.691 2.237 0.748 0.433 0.872 0.383 CB 1.545 48 residues pruned to eliminate duplicates Z: 26 26.843 2.300 0.772 0.424 0.920 0.520 CB 1.550 26 residues pruned to eliminate duplicates Z: 17 23.845 2.346 0.673 0.426 0.938 0.625 CA 1.750 17 residues pruned to eliminate duplicates Z: 26 26.612 2.275 0.698 0.430 0.880 0.480 CB 1.684 26 residues pruned to eliminate duplicates Z: 38 29.497 2.166 0.739 0.461 0.892 0.378 CB 1.502 38 residues pruned to eliminate duplicates Z: 34 28.789 2.204 0.724 0.515 0.879 0.424 CB 1.478 34 residues pruned to eliminate duplicates Z: 33 28.158 2.199 0.766 0.430 0.812 0.438 CB 1.696 33 residues pruned to eliminate duplicates Z: 35 30.393 2.235 0.731 0.490 0.912 0.412 CB 1.493 35 residues pruned to eliminate duplicates Z: 47 37.497 2.255 0.838 0.423 0.891 0.500 CB 1.622 43 residues pruned to eliminate duplicates Z: 6 8.704 2.056 0.391 0.487 1.000 0.400 CA 1.379 6 residues pruned to eliminate duplicates Z: 46 42.504 2.279 0.952 0.457 0.933 0.489 CB 1.594 46 residues pruned to eliminate duplicates Z: 34 27.819 2.139 0.799 0.429 0.909 0.424 CB 1.490 34 residues pruned to eliminate duplicates Z: 25 29.840 2.304 0.924 0.427 0.875 0.500 CB 1.695 25 residues pruned to eliminate duplicates Z: 26 28.807 2.285 0.789 0.426 0.960 0.520 CB 1.586 26 residues pruned to eliminate duplicates Z: 34 29.670 2.110 0.688 0.558 0.879 0.576 CB 1.559 34 residues pruned to eliminate duplicates Z: 21 13.524 2.089 0.593 0.243 0.800 0.250 CA 1.529 21 residues pruned to eliminate duplicates Z: 28 26.608 2.242 0.672 0.403 0.889 0.444 CB 1.703 28 residues pruned to eliminate duplicates Z: 58 44.960 2.289 0.879 0.426 0.895 0.456 CB 1.671 58 residues pruned to eliminate duplicates Z: 27 25.662 2.221 0.772 0.425 0.923 0.500 CB 1.498 27 residues pruned to eliminate duplicates Z: 28 21.817 2.141 0.696 0.344 0.889 0.444 CB 1.541 28 residues pruned to eliminate duplicates Z: 35 32.343 2.222 0.824 0.527 0.882 0.382 CB 1.510 35 residues pruned to eliminate duplicates Z: 63 47.733 2.303 0.902 0.460 0.919 0.484 CB 1.567 63 residues pruned to eliminate duplicates Z: 14 15.000 2.134 1.161 0.306 0.769 0.385 CB 1.456 14 residues pruned to eliminate duplicates 112 residues left after pruning, divided into chains as follows: A: 112 CC for partial structure against native data = 46.42 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 3 used as input for final density modification = 0.299, Contrast = 0.536, Connect. = 0.740 for dens.mod. cycle 1 = 0.299, Contrast = 0.620, Connect. = 0.773 for dens.mod. cycle 2 = 0.299, Contrast = 0.733, Connect. = 0.796 for dens.mod. cycle 3 = 0.299, Contrast = 0.744, Connect. = 0.798 for dens.mod. cycle 4 = 0.300, Contrast = 0.758, Connect. = 0.801 for dens.mod. cycle 5 = 0.299, Contrast = 0.762, Connect. = 0.802 for dens.mod. cycle 6 = 0.300, Contrast = 0.766, Connect. = 0.803 for dens.mod. cycle 7 = 0.299, Contrast = 0.768, Connect. = 0.803 for dens.mod. cycle 8 = 0.300, Contrast = 0.768, Connect. = 0.804 for dens.mod. cycle 9 = 0.299, Contrast = 0.769, Connect. = 0.805 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 4.14 - 3.25 - 2.81 - 2.55 - 2.36 - 2.21 - 2.10 - 2.00 - 1.92 - 1.85 0.728 0.730 0.688 0.712 0.711 0.750 0.755 0.718 0.713 0.672 0.865 0.876 0.823 0.832 0.827 0.866 0.861 0.822 0.810 0.763 N 1428 1421 1466 1394 1421 1501 1360 1530 1453 1261 Estimated mean FOM = 0.718 Pseudo-free CC = 73.99 % Best trace (cycle 3 with CC 48.46%) was saved as ./2nwv-1.9-parrot-noncs/2nwv-1.9-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.3 - Setup, data input and phasing 2.4 - FFTs and peak-searches 5.3 - Sphere of influence 0.2 - Rest of density modification 0.0 - Alpha-helix search 397.4 - Tripeptide search 3082.6 - Chain tracing 0.0 - NCS analysis 5.6 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 00:19:12 Total time: 3493.98 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 58.58 Used memory is bytes: 27986576