null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 16:19:00 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-hancs/2nwv-1.9-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./2nwv-1.9-parrot-hancs/2nwv-1.9-parrot-hancs.ins Phases from ./2nwv-1.9-parrot-hancs/2nwv-1.9-parrot-hancs.phi Native data from ./2nwv-1.9-parrot-hancs/2nwv-1.9-parrot-hancs.hkl Listing output to ./2nwv-1.9-parrot-hancs/2nwv-1.9-parrot-hancs.lst Phases output to ./2nwv-1.9-parrot-hancs/2nwv-1.9-parrot-hancs.phs Poly-Ala trace output to ./2nwv-1.9-parrot-hancs/2nwv-1.9-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 65 2 2 Allowed origin shift code: 10 14235 Reflections read from file ./2nwv-1.9-parrot-hancs/2nwv-1.9-parrot-hancs.phi 14235 Reflections read from file ./2nwv-1.9-parrot-hancs/2nwv-1.9-parrot-hancs.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 = 0.300, Contrast = 0.357, Connect. = 0.712 for dens.mod. cycle 1 = 0.300, Contrast = 0.442, Connect. = 0.716 for dens.mod. cycle 2 = 0.300, Contrast = 0.544, Connect. = 0.751 for dens.mod. cycle 3 = 0.300, Contrast = 0.580, Connect. = 0.760 for dens.mod. cycle 4 = 0.300, Contrast = 0.607, Connect. = 0.768 for dens.mod. cycle 5 = 0.300, Contrast = 0.626, Connect. = 0.774 for dens.mod. cycle 6 = 0.300, Contrast = 0.641, Connect. = 0.778 for dens.mod. cycle 7 = 0.300, Contrast = 0.651, Connect. = 0.782 for dens.mod. cycle 8 = 0.300, Contrast = 0.660, Connect. = 0.785 for dens.mod. cycle 9 = 0.300, Contrast = 0.667, Connect. = 0.787 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 908 peaks > 0.5 sigma used to seed fragment search Space for about 173 unique residues taking solvent into account 162 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 19 21.695 2.178 0.741 0.463 0.833 0.500 CA 1.680 B: 20 19.431 2.139 0.843 0.437 0.895 0.579 CB 1.349 20 residues pruned to eliminate duplicates C: 8 8.478 2.079 0.780 0.473 0.714 0.429 CB 1.245 D: 11 28.867 2.162 0.990 0.920 1.000 0.800 CB 1.494 E: 14 23.823 1.927 0.859 0.918 0.923 0.769 CB 1.408 4 residues pruned to eliminate duplicates F: 19 17.866 2.042 0.760 0.529 0.889 0.778 CB 1.281 G: 35 30.110 2.104 1.034 0.432 0.912 0.559 CB 1.420 8 residues pruned to eliminate duplicates H: 24 34.305 2.014 0.922 0.922 0.957 0.304 CB 1.358 23 residues pruned to eliminate duplicates I: 18 18.129 2.067 0.782 0.415 0.882 0.471 CB 1.479 18 residues pruned to eliminate duplicates J: 23 33.830 2.015 0.748 0.911 1.000 0.909 CB 1.452 23 residues pruned to eliminate duplicates K: 30 25.490 2.091 0.931 0.402 0.931 0.690 CB 1.396 29 residues pruned to eliminate duplicates L: 8 14.988 2.047 1.044 0.756 0.857 0.571 CA 1.257 5 residues pruned to eliminate duplicates M: 24 37.022 2.018 1.037 0.881 1.000 0.739 CA 1.360 25 residues pruned to eliminate duplicates N: 24 35.970 2.008 0.915 0.919 1.000 0.783 CB 1.374 24 residues pruned to eliminate duplicates O: 39 27.052 2.000 0.907 0.463 0.842 0.421 CB 1.419 22 residues pruned to eliminate duplicates P: 27 17.030 1.994 0.510 0.422 0.885 0.538 CB 1.360 27 residues pruned to eliminate duplicates Q: 18 17.397 2.018 0.766 0.471 1.000 0.647 CB 1.219 19 residues pruned to eliminate duplicates R: 9 10.132 1.609 0.611 0.662 1.000 0.500 CA 1.189 9 residues pruned to eliminate duplicates S: 15 11.809 1.954 0.757 0.387 0.857 0.571 CB 1.208 15 residues pruned to eliminate duplicates T: 23 42.416 2.057 1.086 0.950 1.000 0.909 CA 1.453 21 residues pruned to eliminate duplicates U: 24 36.726 2.006 1.012 0.912 1.000 0.522 CB 1.344 24 residues pruned to eliminate duplicates V: 19 24.831 2.167 1.094 0.461 0.944 0.444 CB 1.421 20 residues pruned to eliminate duplicates W: 23 35.971 1.991 0.999 0.921 1.000 0.636 CA 1.356 23 residues pruned to eliminate duplicates X: 10 11.772 1.822 1.071 0.552 0.889 0.667 CA 1.112 11 residues pruned to eliminate duplicates Y: 18 20.776 2.064 0.897 0.560 0.882 0.824 CB 1.376 17 residues pruned to eliminate duplicates Z: 24 27.694 2.087 0.984 0.500 0.913 0.652 CA 1.528 23 residues pruned to eliminate duplicates Z: 19 21.759 2.017 1.071 0.563 0.889 0.833 CB 1.299 18 residues pruned to eliminate duplicates Z: 51 31.703 2.053 0.929 0.413 0.940 0.560 CB 1.318 55 residues pruned to eliminate duplicates Z: 11 12.951 1.982 0.609 0.498 0.900 0.500 CA 1.431 11 residues pruned to eliminate duplicates Z: 24 41.568 2.036 1.089 0.930 1.000 0.652 CA 1.426 23 residues pruned to eliminate duplicates Z: 27 25.534 2.108 0.731 0.433 0.923 0.462 CA 1.593 29 residues pruned to eliminate duplicates Z: 6 7.555 1.681 0.438 0.537 1.000 0.800 CB 1.348 Z: 18 22.509 1.985 1.183 0.574 0.941 0.706 CB 1.246 18 residues pruned to eliminate duplicates Z: 30 29.166 2.112 1.033 0.412 0.931 0.621 CB 1.487 29 residues pruned to eliminate duplicates Z: 11 8.592 1.569 0.321 0.777 0.900 0.300 CA 1.141 11 residues pruned to eliminate duplicates Z: 24 37.018 1.965 1.050 0.890 1.000 0.870 CB 1.379 24 residues pruned to eliminate duplicates Z: 9 11.011 1.825 0.694 0.756 1.000 0.500 CA 1.003 9 residues pruned to eliminate duplicates Z: 21 19.227 1.877 0.980 0.488 0.850 0.700 CB 1.377 21 residues pruned to eliminate duplicates Z: 16 19.858 1.995 1.022 0.482 0.867 0.533 CB 1.493 16 residues pruned to eliminate duplicates Z: 23 32.708 2.051 0.836 0.905 0.909 0.455 CB 1.450 23 residues pruned to eliminate duplicates Z: 19 16.799 1.972 0.943 0.549 0.778 0.667 CB 1.267 19 residues pruned to eliminate duplicates Z: 14 12.505 2.137 0.310 0.502 0.769 0.615 CB 1.607 14 residues pruned to eliminate duplicates Z: 9 10.029 1.584 0.628 0.877 1.000 0.625 CA 0.999 9 residues pruned to eliminate duplicates Z: 20 15.109 1.917 0.786 0.387 0.842 0.526 CB 1.355 20 residues pruned to eliminate duplicates Z: 10 10.380 1.753 0.369 0.776 0.889 0.778 CA 1.271 10 residues pruned to eliminate duplicates Z: 30 23.409 2.052 1.104 0.370 0.862 0.552 CB 1.343 30 residues pruned to eliminate duplicates Z: 23 12.223 1.882 0.548 0.446 0.818 0.545 CB 1.156 23 residues pruned to eliminate duplicates Z: 37 24.455 2.013 0.859 0.424 0.889 0.583 CB 1.326 36 residues pruned to eliminate duplicates Z: 16 17.408 2.048 0.712 0.560 0.933 0.533 CB 1.295 16 residues pruned to eliminate duplicates Z: 7 6.126 1.830 0.598 0.522 0.667 0.500 CB 1.254 7 residues pruned to eliminate duplicates Z: 23 33.185 1.986 0.820 0.918 1.000 0.773 CA 1.381 24 residues pruned to eliminate duplicates Z: 23 11.080 1.843 0.442 0.384 0.682 0.273 CB 1.475 23 residues pruned to eliminate duplicates Z: 20 21.248 2.094 0.771 0.514 0.789 0.368 CB 1.642 20 residues pruned to eliminate duplicates Z: 23 30.606 1.969 0.780 0.911 0.955 0.455 CA 1.382 23 residues pruned to eliminate duplicates Z: 9 15.981 2.087 0.602 0.611 1.000 0.750 CA 1.521 9 residues pruned to eliminate duplicates Z: 10 9.800 1.628 0.405 0.859 1.000 0.556 CB 1.051 10 residues pruned to eliminate duplicates Z: 18 10.496 1.866 0.471 0.427 0.824 0.647 CB 1.214 18 residues pruned to eliminate duplicates Z: 9 10.255 1.643 0.315 0.882 1.000 0.875 CA 1.214 9 residues pruned to eliminate duplicates Z: 30 25.963 2.082 0.965 0.387 0.897 0.483 CB 1.482 30 residues pruned to eliminate duplicates Z: 9 17.005 1.908 1.037 0.685 1.000 0.750 CB 1.306 9 residues pruned to eliminate duplicates Z: 7 5.316 1.748 -0.291 0.829 1.000 0.833 CB 1.318 Z: 23 41.508 2.049 1.033 0.936 1.000 0.864 CA 1.479 23 residues pruned to eliminate duplicates Z: 6 2.468 1.727 -0.013 0.628 0.800 0.800 CB 0.718 Z: 10 7.880 1.875 0.435 0.402 0.889 0.556 CB 1.218 10 residues pruned to eliminate duplicates Z: 9 10.351 1.680 0.343 0.865 1.000 1.000 CA 1.188 9 residues pruned to eliminate duplicates Z: 10 9.245 1.716 0.318 0.851 0.778 0.778 CA 1.297 10 residues pruned to eliminate duplicates Z: 24 15.189 1.840 0.887 0.456 0.913 0.478 CB 1.045 24 residues pruned to eliminate duplicates Z: 23 40.757 2.027 1.015 0.918 1.000 0.727 CA 1.500 23 residues pruned to eliminate duplicates Z: 9 9.406 1.885 0.442 0.777 0.875 0.625 CA 1.095 9 residues pruned to eliminate duplicates Z: 10 11.810 1.688 0.424 0.873 1.000 0.778 CA 1.192 10 residues pruned to eliminate duplicates Z: 7 7.082 1.592 0.821 0.453 1.000 0.500 CA 1.046 7 residues pruned to eliminate duplicates Z: 24 38.945 2.023 1.030 0.937 1.000 0.783 CA 1.376 24 residues pruned to eliminate duplicates Z: 6 6.204 1.533 0.728 0.503 0.800 0.400 N 1.306 Z: 9 7.756 1.678 0.282 0.863 1.000 1.000 CA 0.936 9 residues pruned to eliminate duplicates Z: 6 4.053 1.435 0.400 0.469 1.000 0.600 O 0.931 5 residues pruned to eliminate duplicates Z: 26 22.827 1.914 0.777 0.515 0.960 0.560 CB 1.377 26 residues pruned to eliminate duplicates Z: 17 12.672 2.088 0.565 0.428 0.875 0.500 CB 1.194 17 residues pruned to eliminate duplicates Z: 17 21.408 2.049 0.840 0.891 0.812 0.375 CB 1.256 17 residues pruned to eliminate duplicates Z: 7 4.312 1.521 0.844 0.595 0.667 0.500 CB 0.859 Z: 9 7.656 1.658 0.498 0.744 0.875 0.375 CA 1.002 9 residues pruned to eliminate duplicates Z: 28 26.100 2.164 0.954 0.413 0.926 0.593 CB 1.405 28 residues pruned to eliminate duplicates Z: 6 3.117 1.645 0.028 0.403 0.800 0.600 CB 1.141 3 residues pruned to eliminate duplicates Z: 8 8.258 1.716 0.616 0.565 0.857 0.714 CB 1.233 8 residues pruned to eliminate duplicates Z: 6 3.060 1.447 0.101 0.443 1.000 0.600 C 0.910 Z: 9 3.390 1.751 -0.218 0.431 0.875 0.375 CB 1.075 Z: 36 24.078 2.067 0.781 0.402 0.886 0.657 CB 1.383 36 residues pruned to eliminate duplicates Z: 11 9.372 1.717 0.232 0.876 1.000 0.800 CA 1.019 11 residues pruned to eliminate duplicates Z: 21 11.157 1.795 0.599 0.344 0.750 0.450 CB 1.373 21 residues pruned to eliminate duplicates Z: 16 24.044 2.120 1.006 0.561 0.933 0.733 CA 1.474 16 residues pruned to eliminate duplicates Z: 9 19.063 1.801 0.844 0.907 1.000 0.625 CA 1.442 9 residues pruned to eliminate duplicates Z: 11 7.008 1.689 0.470 0.629 0.700 0.700 CB 1.129 Z: 10 7.674 1.698 0.011 0.797 0.889 0.667 CA 1.293 10 residues pruned to eliminate duplicates Z: 6 3.034 1.705 0.010 0.243 0.800 0.800 O 1.326 6 residues pruned to eliminate duplicates Z: 23 34.438 1.980 0.875 0.925 0.955 0.773 CA 1.454 23 residues pruned to eliminate duplicates Z: 26 22.644 2.026 0.692 0.519 0.880 0.480 CB 1.473 27 residues pruned to eliminate duplicates Z: 6 3.840 1.593 1.244 0.538 0.800 0.400 CB 0.579 6 residues pruned to eliminate duplicates Z: 25 18.723 1.822 0.843 0.483 0.833 0.500 CB 1.390 25 residues pruned to eliminate duplicates Z: 10 6.836 1.643 0.026 0.806 0.889 0.778 CA 1.165 10 residues pruned to eliminate duplicates Z: 29 24.569 2.034 0.987 0.389 0.929 0.464 CB 1.392 29 residues pruned to eliminate duplicates Z: 37 27.771 2.076 0.875 0.483 0.944 0.611 CB 1.280 37 residues pruned to eliminate duplicates Z: 23 33.437 1.977 0.937 0.925 1.000 0.818 CB 1.307 23 residues pruned to eliminate duplicates Z: 33 30.768 2.066 0.961 0.509 0.844 0.375 CB 1.577 33 residues pruned to eliminate duplicates Z: 10 26.431 2.162 1.056 0.878 1.000 0.889 CA 1.439 10 residues pruned to eliminate duplicates Z: 19 15.933 2.029 0.813 0.455 0.889 0.556 CB 1.202 19 residues pruned to eliminate duplicates Z: 8 12.400 1.829 0.545 0.854 1.000 0.857 CA 1.225 8 residues pruned to eliminate duplicates Z: 7 3.161 1.479 0.280 0.334 0.833 0.500 CA 0.981 7 residues pruned to eliminate duplicates Z: 7 4.256 1.603 -0.058 0.450 1.000 0.333 C 1.212 Z: 25 25.852 2.195 0.967 0.479 0.917 0.583 CB 1.361 25 residues pruned to eliminate duplicates Z: 6 2.605 1.395 0.500 0.298 0.800 0.400 CB 0.872 Z: 10 5.287 1.662 0.539 0.327 0.778 0.667 CB 1.071 10 residues pruned to eliminate duplicates Z: 10 6.794 1.769 1.086 0.431 0.556 0.444 CA 1.187 10 residues pruned to eliminate duplicates Z: 9 7.707 1.549 0.565 0.849 1.000 0.375 CB 0.833 9 residues pruned to eliminate duplicates Z: 19 22.848 1.973 0.876 0.500 0.889 0.556 CA 1.636 19 residues pruned to eliminate duplicates Z: 12 3.184 1.373 0.167 0.337 0.818 0.364 CB 0.875 Z: 17 10.037 1.761 0.448 0.398 0.938 0.562 CB 1.169 17 residues pruned to eliminate duplicates 106 residues left after pruning, divided into chains as follows: A: 23 B: 51 C: 32 CC for partial structure against native data = 42.74 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.506, Connect. = 0.729 for dens.mod. cycle 1 = 0.300, Contrast = 0.596, Connect. = 0.762 for dens.mod. cycle 2 = 0.300, Contrast = 0.716, Connect. = 0.794 for dens.mod. cycle 3 = 0.299, Contrast = 0.736, Connect. = 0.796 for dens.mod. cycle 4 = 0.299, Contrast = 0.751, Connect. = 0.800 for dens.mod. cycle 5 = 0.299, Contrast = 0.756, Connect. = 0.801 for dens.mod. cycle 6 = 0.299, Contrast = 0.762, Connect. = 0.803 for dens.mod. cycle 7 = 0.299, Contrast = 0.764, Connect. = 0.804 for dens.mod. cycle 8 = 0.299, Contrast = 0.765, Connect. = 0.805 for dens.mod. cycle 9 = 0.299, Contrast = 0.765, Connect. = 0.806 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 664 peaks > 0.5 sigma used to seed fragment search Space for about 173 unique residues taking solvent into account 140 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 35 33.295 2.196 0.783 0.536 0.912 0.324 CB 1.543 B: 29 41.985 2.390 1.340 0.425 0.929 0.571 CB 1.652 C: 25 50.038 2.178 1.074 0.929 1.000 0.500 CB 1.582 D: 29 44.888 2.353 1.334 0.455 0.964 0.679 CB 1.678 30 residues pruned to eliminate duplicates E: 24 55.471 2.269 1.123 0.933 1.000 0.696 CB 1.676 24 residues pruned to eliminate duplicates F: 20 33.201 2.162 1.190 0.521 0.947 0.684 CB 1.664 G: 24 44.768 2.226 0.857 0.920 0.957 0.870 CB 1.662 24 residues pruned to eliminate duplicates H: 26 40.201 2.107 0.915 0.870 0.960 0.840 CB 1.515 26 residues pruned to eliminate duplicates I: 26 40.530 2.075 0.951 0.896 0.960 0.480 CB 1.494 26 residues pruned to eliminate duplicates J: 16 20.997 2.236 1.048 0.437 0.867 0.467 CB 1.458 16 residues pruned to eliminate duplicates K: 24 56.508 2.234 1.283 0.922 1.000 0.652 CB 1.625 24 residues pruned to eliminate duplicates L: 24 47.241 2.227 0.982 0.911 1.000 0.783 CB 1.582 24 residues pruned to eliminate duplicates M: 10 19.242 2.059 0.591 0.804 1.000 0.667 CA 1.502 10 residues pruned to eliminate duplicates N: 67 63.746 2.244 1.042 0.639 0.924 0.652 CB 1.626 61 residues pruned to eliminate duplicates O: 25 49.416 2.179 1.188 0.933 0.958 0.792 CB 1.541 25 residues pruned to eliminate duplicates P: 10 15.916 2.106 0.651 0.760 0.889 0.667 CA 1.362 10 residues pruned to eliminate duplicates Q: 20 26.878 2.051 1.069 0.612 0.842 0.579 CB 1.551 20 residues pruned to eliminate duplicates R: 23 47.572 2.189 0.969 0.953 1.000 0.864 CB 1.620 23 residues pruned to eliminate duplicates S: 27 20.787 2.197 0.580 0.433 0.769 0.500 CB 1.636 27 residues pruned to eliminate duplicates T: 25 37.978 2.151 0.727 0.884 0.958 0.708 CB 1.573 25 residues pruned to eliminate duplicates U: 28 44.594 2.392 1.169 0.453 1.000 0.741 CB 1.735 28 residues pruned to eliminate duplicates V: 27 27.560 2.202 0.893 0.458 0.846 0.500 CB 1.600 27 residues pruned to eliminate duplicates W: 24 52.410 2.247 1.042 0.915 1.000 0.565 CB 1.683 24 residues pruned to eliminate duplicates X: 10 15.146 1.957 0.759 0.770 0.889 0.556 CA 1.298 10 residues pruned to eliminate duplicates Y: 24 52.444 2.229 1.141 0.940 1.000 0.783 CB 1.591 24 residues pruned to eliminate duplicates Z: 29 41.266 2.371 1.204 0.413 0.964 0.607 CB 1.695 29 residues pruned to eliminate duplicates Z: 19 32.998 2.276 1.098 0.540 0.944 0.722 CB 1.658 19 residues pruned to eliminate duplicates Z: 13 13.205 2.039 0.851 0.404 0.917 0.417 CB 1.220 13 residues pruned to eliminate duplicates Z: 10 10.981 1.914 0.507 0.779 0.778 0.444 CA 1.276 10 residues pruned to eliminate duplicates Z: 24 48.906 2.222 1.051 0.917 0.957 0.522 CB 1.651 24 residues pruned to eliminate duplicates Z: 18 33.993 2.268 1.194 0.525 0.941 0.765 CB 1.717 18 residues pruned to eliminate duplicates Z: 16 33.171 2.408 1.281 0.543 0.933 0.733 CB 1.602 16 residues pruned to eliminate duplicates Z: 21 25.504 2.094 1.227 0.450 0.850 0.600 CB 1.514 21 residues pruned to eliminate duplicates Z: 69 44.818 2.253 0.879 0.411 0.912 0.471 CB 1.547 71 residues pruned to eliminate duplicates Z: 10 12.832 1.845 0.274 0.866 1.000 0.889 CA 1.332 10 residues pruned to eliminate duplicates Z: 7 25.792 2.403 0.915 0.691 1.000 0.833 CB 1.922 7 residues pruned to eliminate duplicates Z: 31 31.418 2.219 1.270 0.464 0.867 0.600 CB 1.363 31 residues pruned to eliminate duplicates Z: 24 47.978 2.229 0.886 0.941 1.000 0.826 CA 1.651 24 residues pruned to eliminate duplicates Z: 10 12.863 1.910 0.378 0.776 0.889 0.444 CB 1.437 10 residues pruned to eliminate duplicates Z: 20 50.511 2.225 1.120 0.941 1.000 0.684 CA 1.704 20 residues pruned to eliminate duplicates Z: 35 32.172 2.170 0.749 0.523 0.971 0.588 CB 1.464 35 residues pruned to eliminate duplicates Z: 24 54.551 2.255 1.209 0.939 0.957 0.826 CB 1.659 25 residues pruned to eliminate duplicates Z: 36 30.029 2.229 0.717 0.496 0.914 0.514 CB 1.456 36 residues pruned to eliminate duplicates Z: 23 20.011 2.139 0.612 0.505 0.818 0.545 CB 1.504 23 residues pruned to eliminate duplicates Z: 22 33.378 2.161 1.130 0.529 0.952 0.667 CA 1.615 22 residues pruned to eliminate duplicates Z: 18 18.077 2.180 0.823 0.371 0.824 0.471 CB 1.538 18 residues pruned to eliminate duplicates Z: 11 15.309 1.815 0.413 0.864 1.000 0.800 CA 1.384 11 residues pruned to eliminate duplicates Z: 18 31.948 2.296 1.069 0.544 0.941 0.706 CB 1.660 18 residues pruned to eliminate duplicates Z: 8 5.366 1.847 0.073 0.541 0.714 0.714 CB 1.376 Z: 10 15.224 2.159 0.567 0.618 0.889 0.556 CA 1.509 10 residues pruned to eliminate duplicates Z: 23 26.769 2.125 1.041 0.454 1.000 0.636 CB 1.379 23 residues pruned to eliminate duplicates Z: 23 53.996 2.262 1.080 0.944 1.000 0.818 CA 1.695 23 residues pruned to eliminate duplicates Z: 29 38.082 2.374 1.175 0.423 0.929 0.607 CB 1.627 29 residues pruned to eliminate duplicates Z: 25 39.083 2.122 0.697 0.936 1.000 0.958 CA 1.543 24 residues pruned to eliminate duplicates Z: 9 15.645 2.180 0.478 0.774 1.000 0.500 CB 1.347 9 residues pruned to eliminate duplicates Z: 8 9.313 1.882 0.650 0.749 0.857 0.857 N 1.059 Z: 17 24.833 2.251 1.094 0.346 1.000 0.625 CB 1.557 17 residues pruned to eliminate duplicates Z: 9 12.627 2.095 0.357 0.712 0.875 0.250 CA 1.480 9 residues pruned to eliminate duplicates Z: 10 13.584 1.949 0.365 0.821 0.889 0.778 CA 1.450 10 residues pruned to eliminate duplicates Z: 24 24.990 2.185 0.844 0.438 0.870 0.652 CB 1.586 24 residues pruned to eliminate duplicates Z: 24 43.702 2.215 0.766 0.907 1.000 0.870 CB 1.656 24 residues pruned to eliminate duplicates Z: 11 15.741 1.761 0.529 0.861 1.000 0.700 CB 1.358 11 residues pruned to eliminate duplicates Z: 23 14.938 2.108 0.347 0.403 0.818 0.364 CB 1.518 23 residues pruned to eliminate duplicates Z: 8 10.225 1.943 1.027 0.492 0.857 0.714 CB 1.154 8 residues pruned to eliminate duplicates Z: 17 35.766 2.351 1.190 0.570 1.000 0.562 CB 1.622 17 residues pruned to eliminate duplicates Z: 9 16.799 1.961 0.589 0.841 1.000 0.625 CB 1.421 9 residues pruned to eliminate duplicates Z: 10 15.332 1.819 0.640 0.782 1.000 0.556 CA 1.336 10 residues pruned to eliminate duplicates Z: 36 31.558 2.212 0.814 0.497 0.943 0.571 CB 1.413 36 residues pruned to eliminate duplicates Z: 29 39.523 2.321 1.148 0.444 0.964 0.607 CB 1.646 29 residues pruned to eliminate duplicates Z: 7 5.360 1.556 0.487 0.377 0.833 0.500 CA 1.293 Z: 6 14.262 1.964 0.621 0.803 1.000 0.800 CA 1.537 6 residues pruned to eliminate duplicates Z: 25 48.197 2.137 1.171 0.904 0.958 0.750 CB 1.576 25 residues pruned to eliminate duplicates Z: 49 38.990 2.221 0.931 0.450 0.896 0.562 CB 1.542 49 residues pruned to eliminate duplicates Z: 7 2.460 1.523 0.269 0.364 0.667 0.333 C 0.902 7 residues pruned to eliminate duplicates Z: 24 25.253 2.233 0.874 0.482 0.913 0.565 CB 1.404 24 residues pruned to eliminate duplicates Z: 24 46.558 2.133 0.955 0.949 1.000 0.826 CA 1.607 24 residues pruned to eliminate duplicates Z: 13 15.320 1.954 0.937 0.544 0.917 0.417 CB 1.221 13 residues pruned to eliminate duplicates Z: 6 7.083 1.896 0.594 0.452 0.800 0.600 CA 1.376 6 residues pruned to eliminate duplicates Z: 25 48.884 2.146 1.089 0.939 1.000 0.708 CB 1.547 25 residues pruned to eliminate duplicates Z: 28 40.452 2.366 1.133 0.463 0.926 0.667 CB 1.731 28 residues pruned to eliminate duplicates Z: 9 8.426 1.929 0.708 0.561 0.875 0.625 CB 0.974 8 residues pruned to eliminate duplicates Z: 26 50.433 2.116 1.094 0.950 0.960 0.800 CB 1.636 26 residues pruned to eliminate duplicates Z: 13 9.563 1.833 0.420 0.409 0.833 0.583 CB 1.401 21 residues pruned to eliminate duplicates Z: 6 5.901 1.720 0.872 0.647 0.800 0.800 CB 0.893 Z: 8 7.429 1.726 0.457 0.682 0.714 0.143 CB 1.322 8 residues pruned to eliminate duplicates Z: 54 43.609 2.310 0.825 0.463 0.906 0.453 CB 1.630 54 residues pruned to eliminate duplicates Z: 9 17.090 1.999 0.614 0.820 0.875 0.750 CB 1.622 9 residues pruned to eliminate duplicates Z: 15 9.034 1.736 0.741 0.208 0.857 0.571 CB 1.317 15 residues pruned to eliminate duplicates Z: 18 28.260 2.019 0.915 0.810 0.941 0.588 CB 1.438 18 residues pruned to eliminate duplicates Z: 20 17.279 1.961 0.666 0.493 0.842 0.421 CB 1.452 20 residues pruned to eliminate duplicates Z: 9 10.389 1.828 0.444 0.749 0.875 0.500 CA 1.273 9 residues pruned to eliminate duplicates Z: 6 2.203 1.417 0.279 0.387 0.600 0.400 C 1.022 Z: 14 13.155 1.922 0.738 0.676 0.923 0.538 CB 1.006 14 residues pruned to eliminate duplicates Z: 6 7.959 1.838 0.491 0.677 0.800 0.800 CB 1.380 6 residues pruned to eliminate duplicates Z: 24 53.042 2.242 1.040 0.927 1.000 0.783 CB 1.695 24 residues pruned to eliminate duplicates Z: 6 8.469 1.720 0.737 0.448 1.000 1.000 CA 1.337 6 residues pruned to eliminate duplicates Z: 26 30.585 2.341 0.839 0.479 0.880 0.440 CB 1.649 32 residues pruned to eliminate duplicates Z: 25 41.643 2.142 0.795 0.921 1.000 0.917 CA 1.556 25 residues pruned to eliminate duplicates Z: 7 3.528 1.704 -0.257 0.629 0.833 0.667 O 1.209 Z: 38 24.290 2.034 0.671 0.475 0.784 0.486 CB 1.538 38 residues pruned to eliminate duplicates Z: 8 3.777 1.576 0.360 0.368 0.714 0.429 CB 1.074 Z: 23 55.049 2.230 1.148 0.952 1.000 0.636 CA 1.687 24 residues pruned to eliminate duplicates Z: 6 2.005 1.715 -0.210 0.426 0.600 0.400 CB 1.191 Z: 28 43.660 2.331 1.058 0.471 1.000 0.556 CA 1.804 28 residues pruned to eliminate duplicates Z: 51 55.668 2.366 1.100 0.483 0.960 0.640 CB 1.678 51 residues pruned to eliminate duplicates Z: 46 37.955 2.261 0.883 0.459 0.889 0.444 CB 1.559 46 residues pruned to eliminate duplicates Z: 18 19.068 2.061 0.868 0.519 0.882 0.706 CB 1.336 18 residues pruned to eliminate duplicates Z: 25 30.196 2.405 0.908 0.459 0.875 0.708 CB 1.600 25 residues pruned to eliminate duplicates Z: 27 46.129 2.431 1.308 0.470 0.962 0.654 CB 1.729 27 residues pruned to eliminate duplicates Z: 23 27.095 2.155 0.762 0.542 0.955 0.591 CB 1.529 23 residues pruned to eliminate duplicates Z: 18 23.259 2.291 0.892 0.456 0.882 0.647 CB 1.543 18 residues pruned to eliminate duplicates Z: 21 30.139 2.322 1.044 0.343 0.950 0.450 CB 1.773 21 residues pruned to eliminate duplicates Z: 16 8.003 1.776 0.603 0.399 0.733 0.467 CB 1.101 16 residues pruned to eliminate duplicates Z: 24 34.987 2.275 1.123 0.546 0.913 0.739 CB 1.582 24 residues pruned to eliminate duplicates Z: 65 39.802 2.203 0.705 0.454 0.906 0.484 CB 1.531 22 residues pruned to eliminate duplicates Z: 9 18.961 2.043 0.704 0.877 1.000 0.875 CB 1.398 9 residues pruned to eliminate duplicates Z: 11 14.645 1.782 0.423 0.894 1.000 0.900 CA 1.310 11 residues pruned to eliminate duplicates 6 1.792 1.817 -0.020 0.620 0.600 0.400 CB 0.670 ? Z: 13 22.156 2.068 0.626 0.857 1.000 0.833 CA 1.402 Using tripeptides from previous cycle as seeds Z: 24 52.187 2.243 1.056 0.922 1.000 0.739 CB 1.659 24 residues pruned to eliminate duplicates Z: 39 49.048 2.108 1.082 0.709 0.921 0.684 CB 1.627 39 residues pruned to eliminate duplicates Z: 25 49.007 2.211 1.148 0.857 0.958 0.792 CB 1.619 38 residues pruned to eliminate duplicates Z: 25 50.564 2.210 1.092 0.860 1.000 0.833 CB 1.642 25 residues pruned to eliminate duplicates Z: 23 50.492 2.296 1.040 0.920 0.955 0.773 CB 1.696 23 residues pruned to eliminate duplicates Z: 26 49.006 2.168 1.189 0.864 0.960 0.680 CB 1.577 26 residues pruned to eliminate duplicates Z: 27 46.002 2.109 1.057 0.841 1.000 0.692 CB 1.551 27 residues pruned to eliminate duplicates Z: 23 53.280 2.293 1.116 0.920 0.955 0.773 CB 1.727 23 residues pruned to eliminate duplicates Z: 26 46.153 2.164 1.037 0.864 0.960 0.760 CB 1.599 26 residues pruned to eliminate duplicates Z: 48 46.425 2.128 1.015 0.629 0.915 0.596 CB 1.529 48 residues pruned to eliminate duplicates Z: 45 50.334 2.154 0.912 0.701 0.955 0.705 CB 1.607 45 residues pruned to eliminate duplicates Z: 25 51.271 2.208 1.129 0.862 1.000 0.750 CB 1.635 25 residues pruned to eliminate duplicates Z: 25 53.569 2.207 1.158 0.904 1.000 0.750 CB 1.636 25 residues pruned to eliminate duplicates Z: 25 51.586 2.209 1.110 0.858 1.000 0.792 CB 1.664 25 residues pruned to eliminate duplicates Z: 25 52.052 2.211 1.183 0.866 0.958 0.792 CA 1.681 25 residues pruned to eliminate duplicates Z: 25 52.933 2.216 1.203 0.899 0.958 0.875 CB 1.651 25 residues pruned to eliminate duplicates Z: 25 50.249 2.223 1.154 0.872 0.958 0.625 CB 1.629 25 residues pruned to eliminate duplicates Z: 26 47.545 2.161 1.140 0.869 0.920 0.640 CB 1.633 26 residues pruned to eliminate duplicates Z: 27 47.853 2.124 1.131 0.817 1.000 0.615 CB 1.575 27 residues pruned to eliminate duplicates Z: 27 47.404 2.093 1.142 0.839 1.000 0.692 CB 1.549 27 residues pruned to eliminate duplicates Z: 51 53.111 2.193 1.031 0.674 0.920 0.700 CB 1.562 51 residues pruned to eliminate duplicates Z: 25 26.967 2.180 0.928 0.528 0.917 0.542 CB 1.390 25 residues pruned to eliminate duplicates Z: 19 30.279 2.200 1.194 0.497 0.944 0.722 CB 1.570 19 residues pruned to eliminate duplicates Z: 17 35.045 2.355 1.135 0.544 1.000 0.750 CB 1.668 17 residues pruned to eliminate duplicates Z: 19 35.304 2.281 1.160 0.571 0.944 0.722 CB 1.669 19 residues pruned to eliminate duplicates Z: 16 25.024 2.158 0.990 0.525 0.933 0.600 CB 1.573 16 residues pruned to eliminate duplicates Z: 24 33.338 2.200 1.081 0.534 0.957 0.565 CB 1.536 24 residues pruned to eliminate duplicates Z: 18 30.787 2.338 0.982 0.539 0.941 0.647 CB 1.647 18 residues pruned to eliminate duplicates Z: 24 32.418 2.313 0.979 0.504 0.913 0.652 CB 1.611 24 residues pruned to eliminate duplicates Z: 19 27.065 2.248 0.916 0.490 0.944 0.667 CB 1.585 19 residues pruned to eliminate duplicates Z: 17 39.354 2.376 1.295 0.593 1.000 0.750 CB 1.651 17 residues pruned to eliminate duplicates Z: 16 29.109 2.288 1.092 0.478 0.933 0.667 CB 1.720 16 residues pruned to eliminate duplicates Z: 56 59.058 2.192 1.157 0.625 0.945 0.564 CB 1.584 56 residues pruned to eliminate duplicates Z: 11 16.536 2.151 1.155 0.393 0.800 0.700 CB 1.579 11 residues pruned to eliminate duplicates Z: 16 19.388 2.266 1.054 0.460 0.800 0.533 CB 1.400 16 residues pruned to eliminate duplicates Z: 37 41.187 2.337 1.156 0.430 0.917 0.528 CB 1.598 21 residues pruned to eliminate duplicates Z: 6 7.470 1.599 0.796 0.437 1.000 0.400 C 1.241 6 residues pruned to eliminate duplicates Z: 9 9.312 2.006 0.706 0.334 0.875 0.250 CB 1.319 9 residues pruned to eliminate duplicates Z: 14 9.879 2.052 0.808 0.297 0.692 0.385 CA 1.338 10 residues pruned to eliminate duplicates Z: 6 4.332 1.620 1.007 0.266 0.600 0.000 CB 1.297 6 residues pruned to eliminate duplicates Z: 71 48.323 2.275 0.895 0.443 0.914 0.514 CB 1.555 74 residues pruned to eliminate duplicates Z: 6 7.389 1.836 1.040 0.439 1.000 1.000 CB 0.939 6 residues pruned to eliminate duplicates Z: 38 45.242 2.324 1.045 0.513 0.946 0.649 CB 1.633 47 residues pruned to eliminate duplicates Z: 6 5.715 1.740 0.879 0.260 0.800 0.400 C 1.286 6 residues pruned to eliminate duplicates Z: 25 36.592 2.383 1.109 0.434 0.958 0.625 CB 1.660 25 residues pruned to eliminate duplicates Z: 37 38.250 2.250 1.009 0.466 0.917 0.611 CB 1.593 37 residues pruned to eliminate duplicates Z: 28 47.267 2.393 1.260 0.454 1.000 0.630 CB 1.762 29 residues pruned to eliminate duplicates Z: 6 6.408 1.818 0.703 0.253 1.000 0.400 CA 1.229 6 residues pruned to eliminate duplicates Z: 28 43.591 2.342 1.252 0.439 1.000 0.556 CB 1.693 28 residues pruned to eliminate duplicates Z: 28 46.589 2.383 1.279 0.441 1.000 0.630 CB 1.755 28 residues pruned to eliminate duplicates Z: 30 39.797 2.346 1.207 0.444 0.931 0.586 CB 1.623 30 residues pruned to eliminate duplicates Z: 30 36.412 2.331 1.115 0.419 0.931 0.552 CB 1.604 30 residues pruned to eliminate duplicates Z: 29 34.491 2.308 0.985 0.435 0.929 0.679 CB 1.639 29 residues pruned to eliminate duplicates Z: 35 40.795 2.275 1.153 0.428 0.971 0.676 CB 1.586 28 residues pruned to eliminate duplicates Z: 6 3.525 1.502 0.973 0.284 0.600 0.400 C 1.131 6 residues pruned to eliminate duplicates Z: 30 36.046 2.362 1.138 0.399 0.897 0.586 CB 1.644 30 residues pruned to eliminate duplicates Z: 36 35.637 2.326 1.040 0.376 0.914 0.514 CB 1.585 36 residues pruned to eliminate duplicates Z: 35 41.032 2.382 1.189 0.410 0.912 0.559 CB 1.627 35 residues pruned to eliminate duplicates Z: 29 42.484 2.386 1.213 0.441 0.964 0.679 CB 1.676 29 residues pruned to eliminate duplicates Z: 29 43.774 2.402 1.211 0.455 0.964 0.643 CB 1.691 29 residues pruned to eliminate duplicates Z: 61 47.762 2.305 0.953 0.448 0.900 0.567 CB 1.606 61 residues pruned to eliminate duplicates Z: 29 38.213 2.393 1.128 0.452 0.893 0.679 CB 1.668 29 residues pruned to eliminate duplicates Z: 29 35.516 2.358 1.067 0.443 0.893 0.607 CB 1.636 29 residues pruned to eliminate duplicates Z: 29 37.946 2.375 1.182 0.426 0.893 0.571 CB 1.674 29 residues pruned to eliminate duplicates Z: 50 36.749 2.171 0.858 0.473 0.857 0.490 CB 1.560 50 residues pruned to eliminate duplicates Z: 29 24.945 2.198 0.562 0.583 0.857 0.429 CB 1.479 29 residues pruned to eliminate duplicates Z: 9 15.820 1.983 0.695 0.782 1.000 0.750 CB 1.298 9 residues pruned to eliminate duplicates Z: 35 30.376 2.195 0.655 0.528 0.912 0.441 CB 1.530 35 residues pruned to eliminate duplicates Z: 63 47.214 2.296 0.909 0.462 0.887 0.500 CB 1.604 63 residues pruned to eliminate duplicates Z: 12 12.298 1.896 0.737 0.625 0.909 0.455 CB 1.101 12 residues pruned to eliminate duplicates Z: 36 29.668 2.160 0.653 0.542 0.886 0.457 CB 1.522 36 residues pruned to eliminate duplicates Z: 61 41.633 2.236 0.835 0.462 0.900 0.450 CB 1.512 61 residues pruned to eliminate duplicates Z: 29 25.450 2.227 0.690 0.519 0.857 0.536 CB 1.463 29 residues pruned to eliminate duplicates Z: 20 22.730 2.156 0.904 0.559 0.789 0.632 CB 1.520 20 residues pruned to eliminate duplicates Z: 26 27.760 2.319 0.703 0.412 0.880 0.520 CB 1.753 26 residues pruned to eliminate duplicates Z: 27 22.711 2.200 0.731 0.405 0.885 0.385 CB 1.461 27 residues pruned to eliminate duplicates Z: 35 29.370 2.230 0.850 0.492 0.824 0.529 CB 1.495 35 residues pruned to eliminate duplicates Z: 28 24.419 2.248 0.604 0.407 0.852 0.444 CB 1.686 28 residues pruned to eliminate duplicates Z: 27 23.357 2.306 0.614 0.432 0.846 0.423 CB 1.561 27 residues pruned to eliminate duplicates Z: 34 30.204 2.186 0.744 0.522 0.848 0.576 CB 1.590 34 residues pruned to eliminate duplicates Z: 18 21.074 2.388 0.697 0.484 0.882 0.529 CB 1.453 18 residues pruned to eliminate duplicates Z: 24 32.571 2.392 0.675 0.496 0.957 0.522 CB 1.780 24 residues pruned to eliminate duplicates Z: 26 27.377 2.324 0.592 0.421 0.960 0.480 CB 1.674 26 residues pruned to eliminate duplicates Z: 43 30.423 2.104 0.770 0.448 0.905 0.310 CB 1.470 43 residues pruned to eliminate duplicates Z: 35 35.167 2.236 0.789 0.546 0.882 0.588 CB 1.633 35 residues pruned to eliminate duplicates Z: 62 53.307 2.361 0.974 0.476 0.934 0.557 CB 1.606 62 residues pruned to eliminate duplicates Z: 31 29.853 2.222 0.712 0.430 0.900 0.533 CA 1.712 31 residues pruned to eliminate duplicates Z: 27 26.676 2.265 0.898 0.397 0.846 0.385 CB 1.603 27 residues pruned to eliminate duplicates Z: 27 29.872 2.291 0.804 0.490 0.923 0.423 CB 1.552 27 residues pruned to eliminate duplicates Z: 27 29.535 2.274 0.911 0.439 0.962 0.538 CB 1.477 27 residues pruned to eliminate duplicates Z: 33 32.008 2.228 0.770 0.451 0.938 0.469 CB 1.609 33 residues pruned to eliminate duplicates Z: 34 34.651 2.272 0.831 0.501 0.939 0.545 CB 1.543 34 residues pruned to eliminate duplicates Z: 27 29.948 2.266 0.830 0.398 0.962 0.538 CB 1.640 27 residues pruned to eliminate duplicates Z: 26 32.041 2.338 0.909 0.423 0.920 0.520 CB 1.690 26 residues pruned to eliminate duplicates Z: 35 37.251 2.237 0.803 0.556 0.971 0.471 CB 1.546 35 residues pruned to eliminate duplicates 99 residues left after pruning, divided into chains as follows: A: 99 CC for partial structure against native data = 40.74 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.299, Contrast = 0.524, Connect. = 0.727 for dens.mod. cycle 1 = 0.299, Contrast = 0.609, Connect. = 0.762 for dens.mod. cycle 2 = 0.299, Contrast = 0.727, Connect. = 0.793 for dens.mod. cycle 3 = 0.299, Contrast = 0.741, Connect. = 0.796 for dens.mod. cycle 4 = 0.299, Contrast = 0.754, Connect. = 0.799 for dens.mod. cycle 5 = 0.299, Contrast = 0.758, Connect. = 0.800 for dens.mod. cycle 6 = 0.299, Contrast = 0.763, Connect. = 0.802 for dens.mod. cycle 7 = 0.299, Contrast = 0.764, Connect. = 0.803 for dens.mod. cycle 8 = 0.299, Contrast = 0.766, Connect. = 0.804 for dens.mod. cycle 9 = 0.299, Contrast = 0.765, Connect. = 0.805 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 660 peaks > 0.5 sigma used to seed fragment search Space for about 173 unique residues taking solvent into account 135 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 28 48.557 2.425 1.222 0.468 1.000 0.704 CB 1.793 B: 55 44.858 2.347 0.870 0.446 0.907 0.537 CB 1.621 29 residues pruned to eliminate duplicates C: 14 21.490 2.226 0.803 0.456 0.923 0.615 CB 1.683 D: 22 47.705 2.213 1.037 0.958 1.000 0.762 CB 1.585 E: 29 46.435 2.400 1.253 0.458 0.964 0.607 CB 1.756 29 residues pruned to eliminate duplicates F: 24 44.659 2.104 1.038 0.937 1.000 0.696 CB 1.511 23 residues pruned to eliminate duplicates G: 61 44.655 2.296 0.865 0.456 0.883 0.500 CB 1.595 55 residues pruned to eliminate duplicates H: 25 45.462 2.111 1.044 0.910 1.000 0.542 CB 1.525 25 residues pruned to eliminate duplicates I: 25 42.473 2.064 1.012 0.922 0.958 0.750 CB 1.532 25 residues pruned to eliminate duplicates J: 45 57.435 2.212 1.106 0.708 0.955 0.727 CB 1.612 37 residues pruned to eliminate duplicates K: 29 37.365 2.374 1.048 0.436 0.929 0.607 CB 1.671 29 residues pruned to eliminate duplicates L: 44 53.223 2.229 1.026 0.733 0.930 0.837 CB 1.566 44 residues pruned to eliminate duplicates M: 11 18.640 2.343 0.925 0.335 0.800 0.400 CB 1.957 11 residues pruned to eliminate duplicates N: 50 48.462 2.157 0.950 0.662 0.959 0.673 CB 1.477 50 residues pruned to eliminate duplicates O: 8 19.009 2.278 0.468 0.838 1.000 0.571 CA 1.606 13 residues pruned to eliminate duplicates P: 24 49.267 2.184 1.135 0.930 1.000 0.609 CB 1.541 23 residues pruned to eliminate duplicates Q: 10 11.069 1.893 0.662 0.844 0.667 0.444 CA 1.309 10 residues pruned to eliminate duplicates R: 21 19.529 2.060 0.743 0.602 0.850 0.600 CB 1.298 21 residues pruned to eliminate duplicates S: 24 47.526 2.131 1.129 0.944 1.000 0.739 CB 1.513 24 residues pruned to eliminate duplicates T: 25 24.992 2.295 0.659 0.417 0.833 0.458 CB 1.753 25 residues pruned to eliminate duplicates U: 28 45.958 2.407 1.122 0.459 1.000 0.667 CB 1.805 28 residues pruned to eliminate duplicates V: 31 36.803 2.313 1.153 0.377 0.933 0.567 CB 1.648 30 residues pruned to eliminate duplicates W: 10 14.293 1.898 0.340 0.851 1.000 1.000 CB 1.386 10 residues pruned to eliminate duplicates X: 9 14.569 2.085 0.590 0.736 0.875 0.625 CA 1.437 9 residues pruned to eliminate duplicates Y: 20 13.069 2.171 0.390 0.348 0.789 0.368 CB 1.484 15 residues pruned to eliminate duplicates Z: 24 44.230 2.127 1.064 0.915 1.000 0.826 CB 1.485 24 residues pruned to eliminate duplicates Z: 24 45.555 2.152 1.002 0.924 1.000 0.696 CB 1.548 24 residues pruned to eliminate duplicates Z: 6 4.246 1.795 1.144 0.474 0.600 0.600 CB 0.845 Z: 14 19.221 2.135 0.936 0.499 0.923 0.462 CB 1.399 14 residues pruned to eliminate duplicates Z: 16 33.210 2.358 1.142 0.514 0.933 0.733 CB 1.794 16 residues pruned to eliminate duplicates Z: 23 48.256 2.182 1.112 0.937 1.000 0.864 CB 1.553 23 residues pruned to eliminate duplicates Z: 45 51.259 2.161 1.146 0.697 0.955 0.591 CB 1.459 46 residues pruned to eliminate duplicates Z: 13 7.135 1.902 0.334 0.372 0.750 0.583 CB 1.241 Z: 35 46.774 2.374 1.095 0.437 0.971 0.559 CB 1.774 29 residues pruned to eliminate duplicates Z: 24 49.886 2.143 1.149 0.939 1.000 0.739 CB 1.571 24 residues pruned to eliminate duplicates Z: 27 27.442 2.229 0.734 0.470 0.923 0.577 CB 1.556 27 residues pruned to eliminate duplicates Z: 10 22.060 2.077 0.872 0.797 1.000 0.444 CA 1.458 10 residues pruned to eliminate duplicates Z: 26 30.451 2.282 0.661 0.586 0.920 0.600 CB 1.609 26 residues pruned to eliminate duplicates Z: 18 24.913 2.165 1.054 0.467 0.882 0.471 CB 1.593 18 residues pruned to eliminate duplicates Z: 24 34.619 2.131 0.607 0.892 0.957 0.826 CA 1.583 24 residues pruned to eliminate duplicates Z: 17 31.384 2.444 1.138 0.481 0.875 0.688 CA 1.749 17 residues pruned to eliminate duplicates Z: 24 46.714 2.150 1.005 0.944 1.000 0.826 CB 1.564 24 residues pruned to eliminate duplicates Z: 10 13.638 1.888 0.273 0.848 1.000 0.889 CA 1.403 10 residues pruned to eliminate duplicates Z: 11 11.693 2.115 0.695 0.529 0.900 0.600 CB 1.113 11 residues pruned to eliminate duplicates Z: 6 7.504 1.821 0.399 0.838 0.800 0.600 CB 1.231 6 residues pruned to eliminate duplicates Z: 24 42.862 2.167 0.892 0.928 1.000 0.870 CB 1.526 24 residues pruned to eliminate duplicates Z: 9 19.810 2.079 1.026 0.796 0.875 0.750 CA 1.467 9 residues pruned to eliminate duplicates Z: 23 49.338 2.161 1.121 0.949 1.000 0.864 CB 1.584 23 residues pruned to eliminate duplicates Z: 17 28.271 2.357 1.077 0.492 0.875 0.625 CB 1.665 17 residues pruned to eliminate duplicates Z: 9 13.395 1.951 1.200 0.338 0.875 0.500 CB 1.505 22 residues pruned to eliminate duplicates Z: 18 9.170 1.935 0.441 0.357 0.824 0.529 CB 1.130 Z: 18 27.395 2.259 0.881 0.530 1.000 0.588 CB 1.518 18 residues pruned to eliminate duplicates Z: 15 22.372 2.356 0.930 0.501 0.857 0.643 CB 1.533 15 residues pruned to eliminate duplicates Z: 11 17.591 1.807 0.579 0.848 1.000 0.800 CB 1.448 11 residues pruned to eliminate duplicates Z: 62 49.533 2.327 0.912 0.450 0.918 0.574 CB 1.634 62 residues pruned to eliminate duplicates Z: 24 36.834 2.037 0.798 0.928 1.000 0.391 CB 1.468 24 residues pruned to eliminate duplicates Z: 10 13.311 1.875 0.411 0.856 1.000 0.889 CA 1.237 10 residues pruned to eliminate duplicates Z: 10 11.644 1.802 0.395 0.839 1.000 0.667 CA 1.153 10 residues pruned to eliminate duplicates Z: 17 20.133 2.181 0.708 0.483 0.875 0.625 CB 1.571 17 residues pruned to eliminate duplicates Z: 38 38.264 2.308 1.069 0.398 0.919 0.622 CB 1.596 38 residues pruned to eliminate duplicates Z: 24 40.724 2.143 0.782 0.919 1.000 0.783 CB 1.568 24 residues pruned to eliminate duplicates Z: 25 43.141 2.080 0.932 0.932 1.000 1.000 CB 1.530 25 residues pruned to eliminate duplicates Z: 45 50.732 2.165 0.903 0.732 0.955 0.750 CB 1.579 45 residues pruned to eliminate duplicates Z: 6 10.066 1.726 0.883 0.600 1.000 0.800 CA 1.259 6 residues pruned to eliminate duplicates Z: 10 9.305 1.968 1.047 0.395 0.667 0.333 CB 1.290 10 residues pruned to eliminate duplicates Z: 25 31.560 2.350 0.857 0.474 0.958 0.500 CB 1.582 26 residues pruned to eliminate duplicates Z: 59 40.131 2.261 0.871 0.394 0.897 0.517 CB 1.553 59 residues pruned to eliminate duplicates Z: 8 11.654 2.049 0.222 0.816 1.000 1.000 CA 1.336 8 residues pruned to eliminate duplicates Z: 30 41.254 2.346 1.187 0.430 0.966 0.621 CB 1.663 30 residues pruned to eliminate duplicates Z: 6 2.932 1.715 0.101 0.815 0.600 0.600 CB 0.880 6 residues pruned to eliminate duplicates Z: 11 5.560 1.892 0.001 0.426 0.800 0.700 CB 1.253 Z: 21 46.706 2.267 1.012 0.944 1.000 0.750 CB 1.585 21 residues pruned to eliminate duplicates Z: 43 31.178 2.156 0.769 0.458 0.857 0.452 CB 1.536 43 residues pruned to eliminate duplicates Z: 10 9.641 1.956 0.821 0.430 0.778 0.556 CB 1.248 10 residues pruned to eliminate duplicates Z: 24 43.576 2.122 0.964 0.935 1.000 0.739 CB 1.519 24 residues pruned to eliminate duplicates Z: 25 31.120 1.983 0.651 0.868 1.000 0.750 CA 1.419 25 residues pruned to eliminate duplicates Z: 24 42.707 2.152 0.828 0.939 1.000 0.957 CB 1.573 24 residues pruned to eliminate duplicates Z: 14 9.027 2.052 0.531 0.322 0.769 0.462 CB 1.261 14 residues pruned to eliminate duplicates Z: 22 26.072 2.254 0.726 0.519 0.952 0.476 CB 1.507 22 residues pruned to eliminate duplicates Z: 10 15.359 2.040 0.922 0.553 0.889 0.444 CB 1.395 10 residues pruned to eliminate duplicates Z: 36 36.516 2.322 1.083 0.403 0.886 0.543 CB 1.596 36 residues pruned to eliminate duplicates Z: 24 37.628 2.129 0.642 0.925 1.000 0.957 CA 1.576 24 residues pruned to eliminate duplicates Z: 49 43.962 2.273 0.942 0.491 0.917 0.562 CB 1.582 49 residues pruned to eliminate duplicates Z: 6 12.217 2.049 0.860 0.640 1.000 0.600 CA 1.258 6 residues pruned to eliminate duplicates Z: 10 14.802 1.861 0.508 0.819 1.000 0.889 CA 1.333 10 residues pruned to eliminate duplicates Z: 18 9.933 1.960 0.810 0.399 0.706 0.412 CB 1.070 18 residues pruned to eliminate duplicates Z: 8 12.162 1.968 0.559 0.761 0.857 0.571 CA 1.386 8 residues pruned to eliminate duplicates Z: 31 34.452 2.431 0.908 0.442 0.900 0.633 CB 1.599 31 residues pruned to eliminate duplicates Z: 10 7.778 1.774 0.634 0.261 0.778 0.444 CB 1.511 21 residues pruned to eliminate duplicates Z: 10 15.383 2.069 0.563 0.758 0.889 0.556 CB 1.418 10 residues pruned to eliminate duplicates Z: 38 42.846 2.069 1.086 0.734 0.892 0.676 CB 1.483 38 residues pruned to eliminate duplicates Z: 26 28.363 2.318 0.804 0.425 0.920 0.520 CB 1.595 26 residues pruned to eliminate duplicates Z: 7 2.458 1.570 0.265 0.339 0.667 0.500 CB 0.903 7 residues pruned to eliminate duplicates Z: 22 42.188 2.419 1.089 0.542 1.000 0.762 CB 1.748 22 residues pruned to eliminate duplicates Z: 24 44.164 2.137 1.141 0.922 0.957 0.783 CB 1.480 24 residues pruned to eliminate duplicates Z: 30 36.833 2.248 1.193 0.390 0.931 0.448 CB 1.673 30 residues pruned to eliminate duplicates Z: 9 15.243 1.965 0.465 0.814 1.000 0.750 CA 1.424 9 residues pruned to eliminate duplicates 7 1.968 1.724 0.072 0.374 0.667 0.500 CB 0.746 ? Z: 11 3.828 1.888 0.149 0.382 0.600 0.300 CB 1.055 Z: 13 8.833 1.928 0.894 0.247 0.833 0.667 CA 1.121 13 residues pruned to eliminate duplicates Z: 36 42.845 2.301 1.021 0.515 0.914 0.629 CB 1.679 36 residues pruned to eliminate duplicates Z: 10 22.491 2.165 0.890 0.674 1.000 0.889 CA 1.561 10 residues pruned to eliminate duplicates Z: 25 44.806 2.079 1.110 0.886 1.000 0.750 CA 1.504 25 residues pruned to eliminate duplicates Z: 24 38.124 2.475 0.867 0.480 0.957 0.652 CB 1.835 24 residues pruned to eliminate duplicates Z: 22 27.937 2.139 0.861 0.513 0.905 0.429 CB 1.671 22 residues pruned to eliminate duplicates Z: 17 27.108 2.340 0.981 0.453 0.875 0.688 CB 1.753 17 residues pruned to eliminate duplicates Z: 23 38.367 2.097 0.716 0.940 1.000 0.864 CB 1.579 23 residues pruned to eliminate duplicates Z: 31 29.668 2.194 0.682 0.558 0.900 0.567 CB 1.542 31 residues pruned to eliminate duplicates Z: 38 28.884 2.128 0.738 0.490 0.919 0.514 CB 1.411 38 residues pruned to eliminate duplicates Z: 6 5.505 1.502 0.382 0.768 0.800 0.800 N 1.169 Z: 6 2.534 1.709 0.066 0.490 0.800 0.400 CB 0.785 6 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 10 11.777 2.000 0.115 0.767 1.000 0.778 CB 1.389 10 residues pruned to eliminate duplicates Z: 56 42.833 2.353 0.832 0.480 0.873 0.636 CB 1.567 56 residues pruned to eliminate duplicates Z: 9 15.731 1.993 0.395 0.798 1.000 0.750 CA 1.542 9 residues pruned to eliminate duplicates Z: 39 23.998 2.184 0.491 0.452 0.816 0.447 CB 1.539 39 residues pruned to eliminate duplicates Z: 38 39.244 2.313 0.971 0.518 0.865 0.649 CB 1.607 38 residues pruned to eliminate duplicates Z: 12 11.755 1.877 0.561 0.625 0.818 0.636 CB 1.313 12 residues pruned to eliminate duplicates Z: 43 40.640 2.262 1.022 0.483 0.857 0.595 CB 1.628 43 residues pruned to eliminate duplicates Z: 13 13.031 1.961 0.684 0.583 0.750 0.333 CB 1.402 13 residues pruned to eliminate duplicates Z: 32 27.949 2.211 0.752 0.560 0.839 0.484 CB 1.458 32 residues pruned to eliminate duplicates Z: 34 29.780 2.204 0.713 0.521 0.939 0.545 CB 1.432 34 residues pruned to eliminate duplicates Z: 20 18.023 2.299 0.636 0.417 0.842 0.526 CB 1.424 20 residues pruned to eliminate duplicates Z: 59 42.570 2.282 0.822 0.444 0.897 0.500 CB 1.588 59 residues pruned to eliminate duplicates Z: 26 21.460 2.291 0.693 0.404 0.840 0.520 CB 1.457 26 residues pruned to eliminate duplicates Z: 32 20.887 2.216 0.617 0.367 0.774 0.452 CB 1.560 32 residues pruned to eliminate duplicates Z: 63 39.764 2.257 0.895 0.411 0.839 0.468 CB 1.545 63 residues pruned to eliminate duplicates Z: 34 24.488 2.164 0.635 0.394 0.848 0.455 CB 1.587 34 residues pruned to eliminate duplicates Z: 25 22.763 2.320 0.709 0.403 0.792 0.375 CB 1.639 25 residues pruned to eliminate duplicates Z: 32 22.426 2.180 0.578 0.377 0.903 0.484 CB 1.479 32 residues pruned to eliminate duplicates Z: 26 22.483 2.314 0.634 0.417 0.800 0.600 CB 1.621 26 residues pruned to eliminate duplicates Z: 18 13.648 2.092 0.360 0.367 0.941 0.294 CB 1.427 18 residues pruned to eliminate duplicates Z: 44 25.727 2.132 0.627 0.431 0.744 0.349 CA 1.632 44 residues pruned to eliminate duplicates Z: 34 26.789 2.226 0.586 0.513 0.848 0.333 CB 1.537 34 residues pruned to eliminate duplicates Z: 27 21.490 2.253 0.758 0.390 0.808 0.423 CB 1.480 27 residues pruned to eliminate duplicates Z: 17 14.103 2.270 0.314 0.414 0.812 0.312 CB 1.591 17 residues pruned to eliminate duplicates Z: 41 28.754 2.123 0.730 0.455 0.900 0.350 CB 1.440 41 residues pruned to eliminate duplicates Z: 35 32.048 2.239 0.698 0.502 0.941 0.412 CB 1.533 35 residues pruned to eliminate duplicates Z: 37 27.672 2.201 0.535 0.480 0.917 0.361 CB 1.520 37 residues pruned to eliminate duplicates Z: 48 37.523 2.230 0.844 0.448 0.915 0.553 CB 1.535 39 residues pruned to eliminate duplicates Z: 12 19.093 1.947 1.007 0.668 0.909 0.636 CB 1.387 12 residues pruned to eliminate duplicates Z: 79 52.781 2.254 0.928 0.439 0.923 0.538 CB 1.586 81 residues pruned to eliminate duplicates Z: 24 50.189 2.156 1.185 0.931 1.000 0.783 CB 1.552 24 residues pruned to eliminate duplicates Z: 24 49.837 2.171 1.167 0.921 1.000 0.652 CB 1.554 24 residues pruned to eliminate duplicates Z: 86 65.260 2.267 0.933 0.602 0.929 0.576 CB 1.577 86 residues pruned to eliminate duplicates Z: 65 50.111 2.123 0.969 0.586 0.922 0.594 CB 1.497 65 residues pruned to eliminate duplicates Z: 77 64.028 2.252 1.061 0.588 0.934 0.592 CB 1.557 77 residues pruned to eliminate duplicates Z: 65 69.776 2.273 1.168 0.634 0.953 0.672 CB 1.638 65 residues pruned to eliminate duplicates Z: 43 55.982 2.238 1.036 0.723 0.976 0.500 CB 1.589 44 residues pruned to eliminate duplicates Z: 25 45.073 2.145 1.038 0.848 1.000 0.708 CB 1.561 24 residues pruned to eliminate duplicates 6 1.889 1.549 0.931 0.213 0.800 0.200 CA 0.495 ? Z: 6 4.589 1.617 1.045 0.158 0.800 0.200 CA 1.178 6 residues pruned to eliminate duplicates Z: 44 58.225 2.209 1.092 0.724 0.977 0.698 CB 1.608 44 residues pruned to eliminate duplicates Z: 6 16.819 2.194 1.398 0.490 0.800 0.600 CB 1.805 6 residues pruned to eliminate duplicates Z: 14 17.084 2.257 0.756 0.395 0.923 0.538 CB 1.447 14 residues pruned to eliminate duplicates Z: 49 50.646 2.145 1.012 0.681 0.958 0.729 CB 1.497 49 residues pruned to eliminate duplicates Z: 19 31.646 2.341 0.952 0.506 0.944 0.556 CB 1.718 19 residues pruned to eliminate duplicates Z: 111 69.751 2.262 1.024 0.524 0.909 0.491 CB 1.560 111 residues pruned to eliminate duplicates Z: 45 46.416 2.171 0.996 0.657 0.932 0.614 CB 1.497 45 residues pruned to eliminate duplicates Z: 46 49.859 2.142 1.095 0.669 0.933 0.778 CB 1.518 46 residues pruned to eliminate duplicates Z: 14 25.828 2.205 0.923 0.516 1.000 0.538 CB 1.663 14 residues pruned to eliminate duplicates Z: 17 24.016 2.217 1.033 0.476 0.875 0.688 CB 1.561 17 residues pruned to eliminate duplicates Z: 44 56.725 2.218 1.068 0.707 0.977 0.674 CB 1.600 44 residues pruned to eliminate duplicates Z: 16 16.336 2.244 0.826 0.301 0.800 0.400 CB 1.606 16 residues pruned to eliminate duplicates Z: 9 12.328 2.185 1.273 0.331 0.750 0.250 CB 1.408 9 residues pruned to eliminate duplicates Z: 40 43.980 2.375 1.160 0.429 0.872 0.564 CB 1.695 40 residues pruned to eliminate duplicates Z: 101 55.889 2.251 0.878 0.466 0.890 0.580 CB 1.537 83 residues pruned to eliminate duplicates Z: 7 3.192 1.620 0.499 0.250 0.667 0.167 CB 1.073 7 residues pruned to eliminate duplicates Z: 37 42.006 2.348 1.205 0.385 0.917 0.472 CB 1.668 37 residues pruned to eliminate duplicates Z: 37 36.632 2.286 1.181 0.384 0.889 0.528 CB 1.559 37 residues pruned to eliminate duplicates Z: 36 43.032 2.361 1.133 0.382 0.943 0.486 CB 1.737 36 residues pruned to eliminate duplicates Z: 46 45.662 2.311 1.023 0.485 0.889 0.667 CB 1.663 46 residues pruned to eliminate duplicates Z: 45 39.677 2.318 0.895 0.478 0.864 0.523 CB 1.612 45 residues pruned to eliminate duplicates Z: 30 37.327 2.376 1.087 0.393 0.931 0.414 CB 1.680 30 residues pruned to eliminate duplicates Z: 29 42.046 2.396 1.174 0.424 0.964 0.679 CB 1.713 29 residues pruned to eliminate duplicates Z: 53 52.244 2.376 0.922 0.490 0.962 0.538 CB 1.668 53 residues pruned to eliminate duplicates Z: 29 40.007 2.406 1.090 0.405 0.929 0.571 CB 1.789 29 residues pruned to eliminate duplicates Z: 29 38.585 2.411 1.007 0.414 0.964 0.714 CB 1.710 29 residues pruned to eliminate duplicates Z: 30 32.757 2.341 1.034 0.384 0.897 0.483 CB 1.611 30 residues pruned to eliminate duplicates Z: 62 49.073 2.338 0.875 0.461 0.918 0.541 CB 1.625 62 residues pruned to eliminate duplicates Z: 28 49.910 2.434 1.259 0.449 1.000 0.667 CB 1.841 28 residues pruned to eliminate duplicates Z: 28 44.682 2.424 1.160 0.442 0.963 0.519 CB 1.810 28 residues pruned to eliminate duplicates Z: 29 41.625 2.380 1.329 0.421 0.893 0.464 CB 1.725 29 residues pruned to eliminate duplicates Z: 28 46.745 2.429 1.232 0.454 0.963 0.667 CB 1.805 28 residues pruned to eliminate duplicates Z: 29 43.327 2.404 1.267 0.432 0.929 0.571 CB 1.736 29 residues pruned to eliminate duplicates Z: 29 38.417 2.388 1.227 0.434 0.893 0.536 CB 1.637 29 residues pruned to eliminate duplicates Z: 29 45.674 2.403 1.234 0.448 0.964 0.536 CB 1.759 29 residues pruned to eliminate duplicates Z: 29 41.787 2.368 1.176 0.429 0.964 0.643 CB 1.711 29 residues pruned to eliminate duplicates Z: 28 43.614 2.421 1.117 0.431 0.963 0.593 CB 1.827 28 residues pruned to eliminate duplicates Z: 38 43.769 2.335 1.024 0.494 0.946 0.676 CB 1.620 38 residues pruned to eliminate duplicates Z: 34 34.507 2.193 1.110 0.370 0.939 0.576 CB 1.587 34 residues pruned to eliminate duplicates Z: 29 41.243 2.342 1.067 0.430 0.964 0.607 CB 1.795 29 residues pruned to eliminate duplicates Z: 36 41.737 2.352 1.188 0.413 0.886 0.514 CB 1.696 36 residues pruned to eliminate duplicates Z: 28 47.923 2.419 1.208 0.469 1.000 0.667 CB 1.781 28 residues pruned to eliminate duplicates Z: 30 42.104 2.355 1.229 0.419 0.966 0.517 CB 1.678 30 residues pruned to eliminate duplicates Z: 28 50.187 2.413 1.324 0.446 1.000 0.630 CB 1.820 28 residues pruned to eliminate duplicates Z: 28 46.474 2.436 1.166 0.455 0.963 0.667 CB 1.843 28 residues pruned to eliminate duplicates 110 residues left after pruning, divided into chains as follows: A: 13 B: 97 CC for partial structure against native data = 46.15 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.299, Contrast = 0.524, Connect. = 0.735 for dens.mod. cycle 1 = 0.299, Contrast = 0.608, Connect. = 0.768 for dens.mod. cycle 2 = 0.299, Contrast = 0.729, Connect. = 0.797 for dens.mod. cycle 3 = 0.299, Contrast = 0.743, Connect. = 0.800 for dens.mod. cycle 4 = 0.299, Contrast = 0.757, Connect. = 0.802 for dens.mod. cycle 5 = 0.299, Contrast = 0.761, Connect. = 0.803 for dens.mod. cycle 6 = 0.299, Contrast = 0.766, Connect. = 0.804 for dens.mod. cycle 7 = 0.299, Contrast = 0.766, Connect. = 0.806 for dens.mod. cycle 8 = 0.299, Contrast = 0.768, Connect. = 0.806 for dens.mod. cycle 9 = 0.299, Contrast = 0.766, Connect. = 0.807 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 648 peaks > 0.5 sigma used to seed fragment search Space for about 173 unique residues taking solvent into account 140 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 29 38.660 2.366 1.112 0.426 0.964 0.607 CB 1.637 B: 60 54.895 2.340 1.052 0.467 0.915 0.593 CB 1.683 29 residues pruned to eliminate duplicates C: 27 45.907 2.399 1.190 0.455 1.000 0.538 CB 1.795 27 residues pruned to eliminate duplicates D: 24 55.918 2.259 1.145 0.951 1.000 0.783 CB 1.659 E: 24 56.177 2.252 1.120 0.948 1.000 0.870 CB 1.694 24 residues pruned to eliminate duplicates F: 9 16.284 2.190 1.132 0.526 0.750 0.750 CB 1.603 G: 25 53.525 2.190 1.171 0.935 1.000 0.875 CB 1.601 25 residues pruned to eliminate duplicates H: 46 57.877 2.203 1.036 0.724 0.978 0.578 CB 1.607 34 residues pruned to eliminate duplicates I: 24 48.248 2.223 0.943 0.928 1.000 0.826 CB 1.631 24 residues pruned to eliminate duplicates J: 24 51.228 2.222 1.175 0.915 1.000 0.565 CB 1.561 24 residues pruned to eliminate duplicates K: 47 54.598 2.145 1.113 0.720 0.913 0.739 CB 1.594 47 residues pruned to eliminate duplicates L: 20 28.523 2.157 1.102 0.465 0.947 0.737 CB 1.578 21 residues pruned to eliminate duplicates M: 26 49.396 2.126 1.121 0.923 0.960 0.600 CB 1.604 26 residues pruned to eliminate duplicates N: 49 54.265 2.194 1.060 0.671 0.938 0.646 CB 1.578 49 residues pruned to eliminate duplicates O: 25 48.789 2.171 0.997 0.932 1.000 0.583 CB 1.605 25 residues pruned to eliminate duplicates P: 9 17.165 2.114 0.700 0.776 0.875 0.500 CA 1.512 9 residues pruned to eliminate duplicates Q: 25 47.223 2.175 0.920 0.939 1.000 0.875 CA 1.604 25 residues pruned to eliminate duplicates R: 24 53.724 2.250 1.095 0.936 1.000 0.826 CA 1.655 24 residues pruned to eliminate duplicates S: 29 39.462 2.348 1.095 0.446 0.964 0.750 CB 1.662 29 residues pruned to eliminate duplicates T: 27 42.368 2.379 1.246 0.429 0.923 0.577 CB 1.813 27 residues pruned to eliminate duplicates U: 10 13.634 1.956 0.742 0.759 0.778 0.667 CA 1.363 10 residues pruned to eliminate duplicates V: 21 53.419 2.318 1.021 0.956 1.000 0.850 CB 1.751 21 residues pruned to eliminate duplicates W: 25 44.363 2.160 0.897 0.908 1.000 0.708 CA 1.569 24 residues pruned to eliminate duplicates X: 24 45.839 2.261 0.747 0.934 1.000 0.870 CB 1.687 25 residues pruned to eliminate duplicates Y: 16 33.426 2.353 1.217 0.512 0.933 0.800 CB 1.751 16 residues pruned to eliminate duplicates Z: 20 25.490 2.122 0.934 0.613 0.895 0.737 CB 1.431 20 residues pruned to eliminate duplicates Z: 23 56.653 2.288 1.181 0.933 1.000 0.864 CB 1.689 23 residues pruned to eliminate duplicates Z: 24 51.481 2.244 1.061 0.923 1.000 0.565 CB 1.630 24 residues pruned to eliminate duplicates Z: 24 50.012 2.238 1.085 0.923 0.957 0.783 CB 1.642 24 residues pruned to eliminate duplicates Z: 9 18.740 2.111 0.814 0.837 1.000 0.750 CA 1.295 9 residues pruned to eliminate duplicates Z: 45 57.600 2.223 1.031 0.737 0.955 0.773 CB 1.630 45 residues pruned to eliminate duplicates Z: 8 16.802 2.284 0.580 0.572 1.000 0.857 CB 1.641 8 residues pruned to eliminate duplicates Z: 24 50.152 2.262 1.016 0.931 0.957 0.652 CB 1.676 24 residues pruned to eliminate duplicates Z: 48 58.240 2.174 1.114 0.725 0.979 0.660 CB 1.542 45 residues pruned to eliminate duplicates Z: 11 12.741 1.765 0.307 0.878 1.000 0.900 CA 1.268 11 residues pruned to eliminate duplicates Z: 27 24.656 2.238 0.814 0.382 0.885 0.538 CB 1.526 27 residues pruned to eliminate duplicates Z: 54 47.350 2.275 1.044 0.435 0.906 0.509 CB 1.651 51 residues pruned to eliminate duplicates Z: 111 70.861 2.274 0.951 0.553 0.900 0.527 CB 1.607 112 residues pruned to eliminate duplicates Z: 39 29.608 2.126 0.734 0.506 0.921 0.553 CB 1.406 34 residues pruned to eliminate duplicates Z: 9 15.305 2.025 0.460 0.841 0.875 0.750 CA 1.559 9 residues pruned to eliminate duplicates Z: 29 37.308 2.286 1.172 0.423 0.929 0.536 CB 1.656 29 residues pruned to eliminate duplicates Z: 10 13.125 1.868 0.344 0.815 1.000 0.778 CA 1.325 10 residues pruned to eliminate duplicates Z: 23 41.952 2.391 1.205 0.543 0.955 0.727 CB 1.705 23 residues pruned to eliminate duplicates Z: 10 19.757 2.045 0.828 0.783 1.000 0.667 CA 1.374 10 residues pruned to eliminate duplicates Z: 11 14.991 1.884 0.357 0.859 1.000 0.900 CB 1.365 11 residues pruned to eliminate duplicates Z: 31 27.447 2.155 0.775 0.463 0.900 0.500 CB 1.511 31 residues pruned to eliminate duplicates Z: 36 29.698 2.178 0.705 0.493 0.914 0.457 CB 1.489 36 residues pruned to eliminate duplicates Z: 9 13.397 2.058 0.503 0.730 0.875 0.250 CA 1.424 9 residues pruned to eliminate duplicates Z: 34 36.178 2.241 0.828 0.554 0.939 0.424 CB 1.552 39 residues pruned to eliminate duplicates Z: 45 25.496 2.105 0.548 0.431 0.841 0.477 CB 1.506 45 residues pruned to eliminate duplicates Z: 24 51.314 2.248 1.059 0.926 1.000 0.478 CB 1.621 24 residues pruned to eliminate duplicates Z: 29 32.284 2.340 0.890 0.409 0.929 0.571 CB 1.634 29 residues pruned to eliminate duplicates Z: 25 46.402 2.164 0.935 0.933 1.000 0.833 CB 1.578 25 residues pruned to eliminate duplicates Z: 79 66.131 2.265 1.069 0.579 0.936 0.590 CB 1.582 79 residues pruned to eliminate duplicates Z: 9 19.390 2.088 0.797 0.761 1.000 0.375 CA 1.449 9 residues pruned to eliminate duplicates Z: 17 28.021 2.218 1.130 0.533 0.938 0.625 CB 1.530 17 residues pruned to eliminate duplicates Z: 10 15.384 1.908 0.539 0.828 1.000 0.889 CA 1.316 10 residues pruned to eliminate duplicates Z: 6 8.118 2.008 0.694 0.398 0.800 0.800 CB 1.486 6 residues pruned to eliminate duplicates Z: 24 40.832 2.161 0.891 0.892 1.000 0.391 CB 1.497 24 residues pruned to eliminate duplicates Z: 24 46.453 2.199 0.897 0.941 1.000 0.913 CA 1.611 24 residues pruned to eliminate duplicates Z: 41 33.121 2.259 0.957 0.411 0.825 0.475 CB 1.575 41 residues pruned to eliminate duplicates Z: 24 16.932 2.152 0.524 0.372 0.826 0.391 CB 1.495 24 residues pruned to eliminate duplicates Z: 24 45.547 2.163 0.987 0.925 0.957 0.870 CB 1.621 24 residues pruned to eliminate duplicates Z: 8 12.973 2.194 0.410 0.755 0.857 0.429 CB 1.473 8 residues pruned to eliminate duplicates Z: 9 9.370 1.967 0.557 0.479 0.750 0.750 CB 1.473 9 residues pruned to eliminate duplicates Z: 23 34.662 2.215 1.026 0.607 0.955 0.682 CB 1.558 23 residues pruned to eliminate duplicates Z: 26 16.790 1.993 0.667 0.444 0.800 0.520 CB 1.338 26 residues pruned to eliminate duplicates Z: 30 46.454 2.144 1.078 0.767 0.966 0.517 CB 1.582 30 residues pruned to eliminate duplicates Z: 10 16.241 1.969 1.192 0.527 0.889 0.556 CB 1.373 10 residues pruned to eliminate duplicates Z: 51 47.388 2.175 0.966 0.640 0.940 0.640 CB 1.463 51 residues pruned to eliminate duplicates Z: 7 2.269 1.954 0.358 0.260 0.500 0.333 CB 0.919 7 residues pruned to eliminate duplicates Z: 43 42.361 2.102 1.027 0.633 0.929 0.429 CB 1.458 43 residues pruned to eliminate duplicates Z: 29 38.775 2.250 1.179 0.419 0.964 0.643 CB 1.687 29 residues pruned to eliminate duplicates Z: 29 40.546 2.362 1.110 0.446 0.929 0.750 CB 1.751 29 residues pruned to eliminate duplicates Z: 7 12.730 1.921 1.093 0.374 1.000 0.667 CB 1.479 7 residues pruned to eliminate duplicates Z: 11 14.990 1.835 0.374 0.870 1.000 0.500 CA 1.372 11 residues pruned to eliminate duplicates Z: 10 14.195 1.845 0.543 0.815 1.000 0.556 CA 1.264 10 residues pruned to eliminate duplicates Z: 8 6.165 1.766 0.347 0.478 0.714 0.571 O 1.402 Z: 27 27.229 2.298 0.770 0.414 0.923 0.423 CB 1.556 27 residues pruned to eliminate duplicates 7 1.765 1.624 0.399 0.156 0.500 0.333 CB 0.967 ? Z: 7 7.967 1.663 0.616 0.759 1.000 0.667 CA 0.961 7 residues pruned to eliminate duplicates Z: 23 43.963 2.247 0.782 0.927 1.000 0.818 CB 1.640 23 residues pruned to eliminate duplicates Z: 28 26.218 2.198 0.910 0.341 0.889 0.630 CB 1.608 28 residues pruned to eliminate duplicates Z: 29 27.441 2.130 0.924 0.497 0.857 0.607 CB 1.480 29 residues pruned to eliminate duplicates Z: 9 20.587 2.040 0.976 0.755 1.000 0.750 CB 1.438 9 residues pruned to eliminate duplicates Z: 29 37.630 2.247 0.970 0.553 0.929 0.643 CA 1.643 29 residues pruned to eliminate duplicates Z: 24 53.793 2.253 1.034 0.940 1.000 0.913 CB 1.700 24 residues pruned to eliminate duplicates Z: 8 6.611 1.950 0.927 0.421 0.571 0.571 CB 1.263 Z: 36 40.685 2.284 0.872 0.513 0.943 0.686 CA 1.684 36 residues pruned to eliminate duplicates Z: 28 39.119 2.321 1.025 0.448 0.963 0.704 CB 1.755 28 residues pruned to eliminate duplicates Z: 23 48.884 2.229 0.992 0.931 1.000 0.818 CB 1.641 23 residues pruned to eliminate duplicates Z: 6 8.550 1.981 0.476 0.666 1.000 0.600 CB 1.122 6 residues pruned to eliminate duplicates Z: 25 54.632 2.194 1.153 0.932 1.000 0.750 CA 1.648 25 residues pruned to eliminate duplicates Z: 25 43.953 2.087 0.985 0.906 1.000 0.792 CB 1.540 25 residues pruned to eliminate duplicates Z: 26 26.493 2.259 0.779 0.481 0.880 0.480 CB 1.527 26 residues pruned to eliminate duplicates Z: 24 44.802 2.190 0.995 0.949 0.957 0.348 CB 1.542 24 residues pruned to eliminate duplicates Z: 6 3.716 1.814 -0.158 0.411 1.000 0.600 CB 1.193 5 residues pruned to eliminate duplicates Z: 38 38.558 2.254 0.921 0.469 0.946 0.595 CB 1.598 38 residues pruned to eliminate duplicates Z: 10 10.550 1.870 0.964 0.692 0.778 0.778 CB 1.033 Z: 42 21.006 2.036 0.599 0.339 0.854 0.512 CB 1.407 42 residues pruned to eliminate duplicates 6 1.681 1.626 -0.388 0.522 0.600 0.600 CB 1.232 ? Z: 66 54.311 2.191 0.965 0.555 0.954 0.492 CB 1.556 66 residues pruned to eliminate duplicates Z: 11 11.579 1.781 0.161 0.900 1.000 1.000 CA 1.264 11 residues pruned to eliminate duplicates Z: 21 28.882 2.250 1.058 0.337 0.950 0.550 CA 1.754 21 residues pruned to eliminate duplicates Z: 29 35.110 2.315 1.017 0.450 0.893 0.643 CB 1.675 29 residues pruned to eliminate duplicates Z: 18 17.338 2.099 0.695 0.487 0.824 0.471 CB 1.454 18 residues pruned to eliminate duplicates Z: 6 3.944 1.488 0.654 0.359 0.800 0.400 CB 1.043 Z: 6 5.960 1.638 0.921 0.482 1.000 1.000 CB 0.862 6 residues pruned to eliminate duplicates Z: 29 29.645 2.282 0.970 0.371 0.893 0.607 CB 1.602 29 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 25 51.779 2.241 1.091 0.871 1.000 0.833 CB 1.645 25 residues pruned to eliminate duplicates Z: 80 59.220 2.230 0.905 0.565 0.949 0.646 CB 1.552 80 residues pruned to eliminate duplicates Z: 79 68.823 2.266 1.090 0.565 0.949 0.590 CB 1.628 79 residues pruned to eliminate duplicates Z: 25 55.493 2.244 1.217 0.867 1.000 0.750 CA 1.665 25 residues pruned to eliminate duplicates Z: 81 65.301 2.218 1.125 0.566 0.925 0.600 CB 1.571 81 residues pruned to eliminate duplicates Z: 46 55.881 2.198 1.067 0.734 0.956 0.667 CB 1.555 46 residues pruned to eliminate duplicates Z: 23 54.742 2.249 1.267 0.918 1.000 0.818 CA 1.613 23 residues pruned to eliminate duplicates Z: 51 60.913 2.234 1.059 0.708 0.980 0.680 CB 1.583 51 residues pruned to eliminate duplicates Z: 26 48.938 2.181 1.210 0.835 0.960 0.640 CB 1.585 26 residues pruned to eliminate duplicates Z: 23 51.682 2.255 1.220 0.920 0.955 0.818 CA 1.624 23 residues pruned to eliminate duplicates Z: 51 52.978 2.215 1.059 0.662 0.920 0.600 CB 1.537 51 residues pruned to eliminate duplicates Z: 51 56.921 2.231 1.038 0.645 0.960 0.500 CB 1.611 51 residues pruned to eliminate duplicates Z: 79 72.872 2.274 1.098 0.575 0.974 0.628 CB 1.651 79 residues pruned to eliminate duplicates Z: 46 54.911 2.191 1.116 0.708 0.933 0.733 CB 1.566 46 residues pruned to eliminate duplicates Z: 79 66.350 2.262 1.051 0.572 0.949 0.564 CB 1.593 78 residues pruned to eliminate duplicates Z: 6 2.051 1.685 0.518 0.194 0.800 0.400 CA 0.646 Z: 6 2.230 1.606 0.892 0.398 0.600 0.600 CB 0.609 Z: 6 6.775 1.891 0.840 0.392 0.800 0.400 CA 1.220 Z: 8 7.568 1.834 0.167 0.438 1.000 0.429 C 1.425 8 residues pruned to eliminate duplicates Z: 45 54.874 2.221 1.087 0.691 0.932 0.477 CB 1.607 45 residues pruned to eliminate duplicates Z: 78 69.247 2.281 1.109 0.587 0.935 0.636 CB 1.613 78 residues pruned to eliminate duplicates Z: 49 56.239 2.184 1.095 0.678 0.979 0.771 CB 1.538 62 residues pruned to eliminate duplicates Z: 7 8.056 2.121 0.549 0.403 0.833 0.333 CA 1.330 7 residues pruned to eliminate duplicates Z: 17 27.892 2.219 1.008 0.548 0.875 0.750 CB 1.707 17 residues pruned to eliminate duplicates Z: 45 65.785 2.242 1.243 0.712 1.000 0.659 CB 1.627 45 residues pruned to eliminate duplicates Z: 6 4.137 1.686 1.289 0.290 0.600 0.600 CA 1.011 6 residues pruned to eliminate duplicates Z: 48 54.942 2.144 1.105 0.697 0.957 0.681 CB 1.550 48 residues pruned to eliminate duplicates Z: 53 49.687 2.295 0.977 0.450 0.942 0.538 CB 1.697 53 residues pruned to eliminate duplicates Z: 79 66.708 2.244 1.118 0.556 0.923 0.487 CB 1.630 79 residues pruned to eliminate duplicates Z: 40 35.252 2.242 0.998 0.360 0.897 0.513 CB 1.632 40 residues pruned to eliminate duplicates Z: 44 40.747 2.330 1.010 0.381 0.907 0.535 CB 1.660 44 residues pruned to eliminate duplicates Z: 18 17.329 2.197 0.973 0.387 0.765 0.471 CB 1.430 18 residues pruned to eliminate duplicates Z: 37 45.246 2.304 1.176 0.440 0.944 0.556 CB 1.694 37 residues pruned to eliminate duplicates Z: 35 40.386 2.374 1.031 0.426 0.912 0.529 CB 1.702 35 residues pruned to eliminate duplicates Z: 39 38.536 2.264 1.184 0.400 0.868 0.500 CB 1.618 39 residues pruned to eliminate duplicates Z: 35 47.771 2.380 1.159 0.441 0.971 0.618 CB 1.746 35 residues pruned to eliminate duplicates Z: 60 47.114 2.342 0.869 0.473 0.881 0.576 CB 1.634 60 residues pruned to eliminate duplicates Z: 31 35.011 2.258 0.954 0.412 0.967 0.600 CB 1.644 31 residues pruned to eliminate duplicates Z: 29 40.040 2.356 1.152 0.402 0.964 0.571 CB 1.715 29 residues pruned to eliminate duplicates Z: 29 28.493 2.194 1.020 0.393 0.929 0.500 CB 1.465 29 residues pruned to eliminate duplicates Z: 35 37.325 2.369 0.974 0.408 0.912 0.529 CB 1.654 35 residues pruned to eliminate duplicates Z: 38 35.457 2.282 0.847 0.472 0.892 0.541 CB 1.596 38 residues pruned to eliminate duplicates Z: 36 45.676 2.322 0.999 0.521 0.943 0.600 CB 1.729 36 residues pruned to eliminate duplicates Z: 61 44.131 2.269 0.890 0.419 0.933 0.583 CB 1.549 61 residues pruned to eliminate duplicates Z: 28 46.123 2.381 1.202 0.448 1.000 0.593 CB 1.786 28 residues pruned to eliminate duplicates Z: 24 34.498 2.367 1.121 0.467 0.870 0.565 CB 1.705 24 residues pruned to eliminate duplicates Z: 17 30.968 2.421 1.118 0.496 0.875 0.750 CB 1.732 17 residues pruned to eliminate duplicates Z: 36 38.288 2.341 1.098 0.418 0.886 0.629 CB 1.621 36 residues pruned to eliminate duplicates Z: 78 55.856 2.246 0.936 0.493 0.935 0.610 CB 1.576 61 residues pruned to eliminate duplicates Z: 6 4.172 1.493 0.540 0.236 1.000 0.800 C 1.102 6 residues pruned to eliminate duplicates Z: 37 45.518 2.297 1.140 0.451 0.972 0.556 CB 1.670 37 residues pruned to eliminate duplicates Z: 29 36.518 2.304 0.991 0.437 0.964 0.643 CB 1.665 29 residues pruned to eliminate duplicates Z: 29 35.096 2.354 0.981 0.421 0.929 0.571 CB 1.663 29 residues pruned to eliminate duplicates Z: 29 40.686 2.377 1.210 0.410 0.929 0.607 CB 1.732 29 residues pruned to eliminate duplicates Z: 29 40.062 2.353 1.150 0.415 0.964 0.643 CB 1.695 29 residues pruned to eliminate duplicates Z: 29 40.245 2.369 1.131 0.434 0.929 0.643 CB 1.738 29 residues pruned to eliminate duplicates Z: 16 15.783 2.095 0.983 0.247 0.933 0.400 CA 1.407 16 residues pruned to eliminate duplicates Z: 63 44.574 2.262 0.857 0.484 0.887 0.565 CB 1.545 63 residues pruned to eliminate duplicates Z: 39 27.277 2.185 0.662 0.452 0.895 0.421 CB 1.430 39 residues pruned to eliminate duplicates Z: 42 40.632 2.323 0.925 0.483 0.878 0.561 CB 1.645 42 residues pruned to eliminate duplicates Z: 10 17.556 1.980 0.587 0.766 1.000 0.444 CB 1.471 10 residues pruned to eliminate duplicates Z: 10 18.526 1.963 0.647 0.804 1.000 0.556 CA 1.465 10 residues pruned to eliminate duplicates Z: 62 45.555 2.268 0.841 0.476 0.918 0.574 CB 1.559 62 residues pruned to eliminate duplicates Z: 27 22.336 2.225 0.538 0.517 0.846 0.654 CB 1.488 27 residues pruned to eliminate duplicates Z: 41 24.938 2.094 0.637 0.418 0.850 0.400 CB 1.474 41 residues pruned to eliminate duplicates Z: 37 27.410 2.230 0.647 0.476 0.833 0.361 CB 1.529 37 residues pruned to eliminate duplicates Z: 45 33.475 2.215 0.787 0.498 0.795 0.523 CB 1.606 45 residues pruned to eliminate duplicates Z: 61 43.728 2.240 0.944 0.443 0.867 0.500 CB 1.587 61 residues pruned to eliminate duplicates Z: 49 31.046 2.148 0.660 0.501 0.875 0.583 CB 1.435 49 residues pruned to eliminate duplicates Z: 34 28.752 2.224 0.736 0.500 0.879 0.424 CB 1.476 34 residues pruned to eliminate duplicates Z: 28 19.624 2.160 0.660 0.414 0.815 0.407 CB 1.413 28 residues pruned to eliminate duplicates Z: 34 32.141 2.256 0.774 0.532 0.848 0.515 CB 1.596 34 residues pruned to eliminate duplicates Z: 60 44.388 2.280 0.825 0.475 0.898 0.458 CB 1.586 60 residues pruned to eliminate duplicates Z: 28 27.372 2.210 0.777 0.422 0.889 0.556 CB 1.636 28 residues pruned to eliminate duplicates Z: 35 20.418 2.125 0.705 0.384 0.794 0.324 CB 1.377 35 residues pruned to eliminate duplicates Z: 35 27.398 2.187 0.667 0.479 0.882 0.500 CB 1.491 35 residues pruned to eliminate duplicates Z: 39 25.158 2.122 0.685 0.483 0.789 0.500 CB 1.471 39 residues pruned to eliminate duplicates Z: 61 41.051 2.253 0.808 0.452 0.867 0.450 CB 1.577 61 residues pruned to eliminate duplicates Z: 38 27.614 2.168 0.733 0.463 0.838 0.432 CB 1.498 38 residues pruned to eliminate duplicates Z: 37 27.187 2.185 0.652 0.484 0.861 0.472 CB 1.481 37 residues pruned to eliminate duplicates Z: 33 25.458 2.153 0.586 0.466 0.875 0.375 CB 1.559 33 residues pruned to eliminate duplicates Z: 34 29.441 2.263 0.751 0.508 0.848 0.394 CB 1.512 34 residues pruned to eliminate duplicates Z: 35 31.585 2.245 0.746 0.513 0.882 0.559 CB 1.546 35 residues pruned to eliminate duplicates Z: 25 29.676 2.315 0.736 0.475 0.917 0.542 CB 1.686 25 residues pruned to eliminate duplicates Z: 36 24.640 2.161 0.598 0.469 0.829 0.457 CB 1.501 36 residues pruned to eliminate duplicates Z: 26 26.427 2.328 0.704 0.405 0.960 0.440 CB 1.534 26 residues pruned to eliminate duplicates Z: 27 28.703 2.305 0.842 0.438 0.962 0.462 CB 1.470 27 residues pruned to eliminate duplicates Z: 35 32.952 2.230 0.910 0.489 0.912 0.441 CB 1.471 35 residues pruned to eliminate duplicates Z: 49 32.963 2.187 0.816 0.469 0.854 0.479 CB 1.447 49 residues pruned to eliminate duplicates Z: 28 19.919 2.210 0.731 0.357 0.852 0.444 CB 1.373 28 residues pruned to eliminate duplicates Z: 35 27.655 2.162 0.816 0.428 0.882 0.294 CB 1.476 35 residues pruned to eliminate duplicates Z: 36 31.141 2.176 0.697 0.518 0.943 0.514 CB 1.485 36 residues pruned to eliminate duplicates Z: 80 54.550 2.255 0.994 0.475 0.899 0.595 CB 1.558 48 residues pruned to eliminate duplicates Z: 11 26.396 2.078 1.094 0.762 1.000 0.700 CB 1.520 11 residues pruned to eliminate duplicates Z: 73 52.748 2.269 0.867 0.500 0.931 0.583 CB 1.577 16 residues pruned to eliminate duplicates Z: 24 51.188 2.249 1.140 0.928 0.957 0.522 CB 1.624 24 residues pruned to eliminate duplicates Z: 26 46.387 2.172 1.134 0.870 0.960 0.360 CB 1.521 26 residues pruned to eliminate duplicates Z: 24 57.881 2.251 1.227 0.946 1.000 0.565 CB 1.665 24 residues pruned to eliminate duplicates Z: 22 51.178 2.285 1.179 0.912 0.952 0.571 CA 1.668 22 residues pruned to eliminate duplicates Z: 25 52.672 2.222 1.186 0.878 1.000 0.542 CB 1.606 25 residues pruned to eliminate duplicates Z: 78 68.478 2.281 1.048 0.591 0.948 0.532 CB 1.616 31 residues pruned to eliminate duplicates 110 residues left after pruning, divided into chains as follows: A: 13 B: 97 CC for partial structure against native data = 46.16 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 4 used as input for final density modification = 0.299, Contrast = 0.526, Connect. = 0.735 for dens.mod. cycle 1 = 0.299, Contrast = 0.609, Connect. = 0.769 for dens.mod. cycle 2 = 0.299, Contrast = 0.728, 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. = 0.800 for dens.mod. cycle 5 = 0.299, Contrast = 0.763, Connect. = 0.801 for dens.mod. cycle 6 = 0.299, Contrast = 0.767, Connect. = 0.803 for dens.mod. cycle 7 = 0.300, Contrast = 0.768, Connect. = 0.804 for dens.mod. cycle 8 = 0.299, Contrast = 0.769, Connect. = 0.804 for dens.mod. cycle 9 = 0.299, Contrast = 0.770, 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 0.737 0.770 0.719 0.709 0.711 0.756 0.762 0.720 0.701 0.665 0.877 0.929 0.866 0.833 0.828 0.871 0.867 0.821 0.796 0.754 N 1428 1421 1466 1394 1421 1501 1360 1530 1453 1261 Estimated mean FOM = 0.726 Pseudo-free CC = 74.88 % Best trace (cycle 4 with CC 46.16%) was saved as ./2nwv-1.9-parrot-hancs/2nwv-1.9-parrot-hancs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.3 - Setup, data input and phasing 2.2 - FFTs and peak-searches 5.0 - Sphere of influence 0.2 - Rest of density modification 0.0 - Alpha-helix search 322.9 - Tripeptide search 3052.5 - Chain tracing 0.0 - NCS analysis 5.1 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 17:15:43 Total time: 3388.38 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 56.72 Used memory is bytes: 4686032