null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 15:48:12 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: ./1vkb-1.9-parrot-hancs/1vkb-1.9-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./1vkb-1.9-parrot-hancs/1vkb-1.9-parrot-hancs.ins Phases from ./1vkb-1.9-parrot-hancs/1vkb-1.9-parrot-hancs.phi Native data from ./1vkb-1.9-parrot-hancs/1vkb-1.9-parrot-hancs.hkl Listing output to ./1vkb-1.9-parrot-hancs/1vkb-1.9-parrot-hancs.lst Phases output to ./1vkb-1.9-parrot-hancs/1vkb-1.9-parrot-hancs.phs Poly-Ala trace output to ./1vkb-1.9-parrot-hancs/1vkb-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 Allowed origin shift code: 8 14345 Reflections read from file ./1vkb-1.9-parrot-hancs/1vkb-1.9-parrot-hancs.phi 14345 Reflections read from file ./1vkb-1.9-parrot-hancs/1vkb-1.9-parrot-hancs.hkl 14345 Unique data, highest resolution = 1.901 Angstroms Anisotropic scaling: intensities multiplied by 0.000029h^2 +0.000029k^2 -0.000067l^2 +0.000000kl +0.000000hl +0.000029hk 2 Reflections with d > 2.101 and 0 in range 2.101 > d > 1.901 added Density sharpening factor set to 0.90 Fourier grid = 256 x 256 x 12 0.000 <= z <= 0.167 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.736 = 0.300, Contrast = 0.434, Connect. = 0.748 for dens.mod. cycle 1 = 0.300, Contrast = 0.535, Connect. = 0.773 for dens.mod. cycle 2 = 0.300, Contrast = 0.622, Connect. = 0.793 for dens.mod. cycle 3 = 0.300, Contrast = 0.637, Connect. = 0.798 for dens.mod. cycle 4 = 0.300, Contrast = 0.647, Connect. = 0.801 for dens.mod. cycle 5 = 0.300, Contrast = 0.654, Connect. = 0.804 for dens.mod. cycle 6 = 0.300, Contrast = 0.659, Connect. = 0.806 for dens.mod. cycle 7 = 0.300, Contrast = 0.662, Connect. = 0.806 for dens.mod. cycle 8 = 0.300, Contrast = 0.664, Connect. = 0.808 for dens.mod. cycle 9 = 0.300, Contrast = 0.666, Connect. = 0.809 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 963 peaks > 0.5 sigma used to seed fragment search Space for about 200 unique residues taking solvent into account 193 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 37.115 2.256 1.320 0.905 1.000 0.700 CA 1.596 B: 14 14.156 2.080 0.771 0.368 0.846 0.462 CA 1.452 C: 12 43.022 2.292 1.407 0.914 1.000 0.636 CA 1.662 11 residues pruned to eliminate duplicates D: 39 17.764 1.952 0.683 0.352 0.789 0.342 CB 1.304 39 residues pruned to eliminate duplicates E: 14 32.474 2.139 1.512 0.857 0.923 0.308 CB 1.338 13 residues pruned to eliminate duplicates F: 40 33.060 2.165 0.993 0.522 0.821 0.590 CB 1.463 30 residues pruned to eliminate duplicates G: 9 9.058 1.962 0.593 0.760 0.750 0.250 CA 1.084 H: 13 30.206 2.209 0.873 0.876 1.000 0.833 CA 1.532 13 residues pruned to eliminate duplicates I: 12 21.323 2.103 1.041 0.494 1.000 1.000 CB 1.508 J: 12 44.729 2.337 1.462 0.918 1.000 1.000 CA 1.654 12 residues pruned to eliminate duplicates K: 41 21.968 1.894 0.908 0.470 0.775 0.400 CB 1.278 41 residues pruned to eliminate duplicates L: 13 42.627 2.299 1.424 0.911 1.000 0.750 CB 1.566 13 residues pruned to eliminate duplicates M: 12 32.144 2.200 1.002 0.884 1.000 0.909 CA 1.590 12 residues pruned to eliminate duplicates N: 25 38.260 2.185 1.271 0.680 0.875 0.708 CB 1.524 25 residues pruned to eliminate duplicates O: 9 15.320 2.068 1.275 0.519 0.875 0.625 CB 1.291 P: 12 24.151 2.112 0.866 0.615 1.000 0.818 CA 1.657 12 residues pruned to eliminate duplicates Q: 27 30.257 2.152 0.824 0.457 0.962 0.654 CA 1.642 21 residues pruned to eliminate duplicates R: 9 10.982 1.889 0.687 0.718 0.875 0.500 CA 1.143 9 residues pruned to eliminate duplicates S: 8 17.223 2.025 0.736 0.886 1.000 0.857 CA 1.336 8 residues pruned to eliminate duplicates T: 8 8.672 2.003 0.557 0.737 0.714 0.286 CA 1.189 8 residues pruned to eliminate duplicates U: 33 24.269 2.023 0.814 0.425 0.906 0.469 CB 1.394 18 residues pruned to eliminate duplicates V: 33 19.538 2.033 0.685 0.417 0.844 0.469 CB 1.304 33 residues pruned to eliminate duplicates W: 8 11.968 1.976 0.564 0.794 0.857 0.571 CA 1.319 X: 10 21.024 1.969 1.021 0.828 1.000 0.667 CA 1.326 10 residues pruned to eliminate duplicates Y: 7 4.619 1.581 0.679 0.372 0.667 0.667 CA 1.221 7 residues pruned to eliminate duplicates Z: 13 39.818 2.239 1.375 0.892 1.000 0.500 CB 1.552 13 residues pruned to eliminate duplicates Z: 32 28.718 2.061 0.846 0.464 0.935 0.677 CB 1.503 32 residues pruned to eliminate duplicates Z: 16 18.362 1.948 0.977 0.529 0.933 0.867 CB 1.282 Z: 9 6.826 1.752 0.205 0.531 1.000 0.750 CA 1.108 8 residues pruned to eliminate duplicates Z: 12 15.761 2.101 0.691 0.360 1.000 0.818 CB 1.555 12 residues pruned to eliminate duplicates Z: 16 9.218 2.006 0.584 0.214 0.800 0.467 CB 1.311 16 residues pruned to eliminate duplicates Z: 12 14.058 1.938 0.584 0.519 1.000 0.818 CB 1.355 Z: 9 14.257 1.917 0.778 0.824 1.000 0.625 CA 1.117 9 residues pruned to eliminate duplicates Z: 26 16.436 2.007 0.609 0.433 0.840 0.480 CB 1.298 17 residues pruned to eliminate duplicates Z: 14 13.930 1.956 0.828 0.403 1.000 0.769 CB 1.196 12 residues pruned to eliminate duplicates Z: 7 7.887 1.882 0.866 0.535 0.833 0.500 CB 1.064 Z: 26 23.742 2.122 0.708 0.535 0.800 0.680 CA 1.582 26 residues pruned to eliminate duplicates Z: 12 19.276 1.934 0.903 0.563 1.000 0.909 CB 1.485 13 residues pruned to eliminate duplicates Z: 6 3.811 1.631 0.985 0.347 0.600 0.600 N 1.036 6 residues pruned to eliminate duplicates Z: 12 6.940 1.779 0.948 0.344 0.818 0.545 CB 0.874 12 residues pruned to eliminate duplicates Z: 26 21.786 2.108 1.039 0.421 0.880 0.480 CB 1.251 26 residues pruned to eliminate duplicates Z: 12 44.301 2.299 1.638 0.922 1.000 0.545 CB 1.549 12 residues pruned to eliminate duplicates Z: 39 23.447 2.065 0.839 0.395 0.842 0.500 CB 1.329 39 residues pruned to eliminate duplicates Z: 9 12.217 1.952 0.474 0.736 1.000 0.625 CB 1.215 9 residues pruned to eliminate duplicates Z: 13 38.291 2.256 1.241 0.919 1.000 0.750 CB 1.540 13 residues pruned to eliminate duplicates Z: 13 40.114 2.264 1.359 0.907 1.000 0.917 CB 1.541 13 residues pruned to eliminate duplicates Z: 45 32.835 2.101 0.981 0.458 0.864 0.432 CB 1.438 43 residues pruned to eliminate duplicates Z: 9 17.779 2.083 0.662 0.901 1.000 0.875 CA 1.297 9 residues pruned to eliminate duplicates Z: 7 6.634 1.550 0.997 0.434 0.833 0.500 CB 1.124 6 residues pruned to eliminate duplicates Z: 23 34.572 2.168 1.079 0.661 0.909 0.727 CB 1.549 23 residues pruned to eliminate duplicates Z: 34 19.652 2.082 0.748 0.421 0.788 0.485 CB 1.295 34 residues pruned to eliminate duplicates Z: 18 13.482 2.005 0.716 0.322 0.824 0.529 CB 1.403 18 residues pruned to eliminate duplicates Z: 13 6.025 1.726 0.651 0.342 0.833 0.333 CB 0.869 12 residues pruned to eliminate duplicates Z: 6 2.327 1.512 0.171 0.483 1.000 0.600 CA 0.598 Z: 12 15.257 1.843 0.806 0.524 1.000 0.545 CA 1.350 12 residues pruned to eliminate duplicates Z: 6 7.057 1.933 0.376 0.354 1.000 0.600 CB 1.389 7 residues pruned to eliminate duplicates Z: 8 6.222 1.709 0.232 0.664 0.714 0.714 CB 1.344 8 residues pruned to eliminate duplicates Z: 8 12.970 1.965 0.553 0.758 1.000 0.714 CA 1.276 8 residues pruned to eliminate duplicates Z: 8 6.343 1.556 0.843 0.433 0.714 0.571 CB 1.254 8 residues pruned to eliminate duplicates Z: 19 12.668 1.929 0.629 0.442 0.778 0.333 CB 1.297 19 residues pruned to eliminate duplicates Z: 9 12.932 1.927 0.783 0.811 1.000 0.500 CA 1.015 9 residues pruned to eliminate duplicates Z: 15 9.696 1.625 0.596 0.426 0.929 0.714 CB 1.162 6 residues pruned to eliminate duplicates Z: 10 4.559 1.593 0.571 0.281 0.889 0.444 N 0.875 Z: 42 26.416 2.035 0.850 0.382 0.927 0.634 CB 1.339 42 residues pruned to eliminate duplicates Z: 14 18.435 1.897 1.100 0.417 1.000 0.692 CB 1.400 14 residues pruned to eliminate duplicates Z: 29 27.908 2.033 0.815 0.485 0.964 0.607 CB 1.504 29 residues pruned to eliminate duplicates Z: 10 12.480 1.949 0.290 0.722 1.000 0.444 CB 1.354 10 residues pruned to eliminate duplicates Z: 29 33.191 2.144 0.961 0.453 0.964 0.679 CA 1.625 43 residues pruned to eliminate duplicates Z: 16 13.681 1.963 0.723 0.411 0.933 0.733 CB 1.229 16 residues pruned to eliminate duplicates Z: 7 4.427 1.680 0.695 0.374 0.833 0.500 CB 0.872 7 residues pruned to eliminate duplicates Z: 26 17.201 1.968 0.623 0.495 0.880 0.560 CB 1.229 26 residues pruned to eliminate duplicates Z: 8 12.428 1.868 0.688 0.723 1.000 0.571 CB 1.218 14 residues pruned to eliminate duplicates Z: 6 3.670 1.635 -0.087 0.543 0.800 0.600 O 1.318 6 residues pruned to eliminate duplicates Z: 9 10.215 1.900 0.338 0.720 0.875 0.250 CB 1.331 9 residues pruned to eliminate duplicates Z: 26 39.165 2.090 1.172 0.693 0.960 0.680 CB 1.507 26 residues pruned to eliminate duplicates Z: 17 12.090 1.909 0.773 0.457 0.812 0.688 CB 1.149 17 residues pruned to eliminate duplicates Z: 23 21.597 2.116 0.703 0.498 0.864 0.409 CB 1.482 21 residues pruned to eliminate duplicates Z: 7 10.209 2.096 0.458 0.836 0.833 0.333 CA 1.224 7 residues pruned to eliminate duplicates Z: 6 2.015 1.396 0.582 0.378 0.600 0.400 CB 0.774 Z: 11 4.360 1.793 0.334 0.322 0.700 0.400 CB 1.002 11 residues pruned to eliminate duplicates Z: 29 26.794 2.205 0.701 0.452 0.893 0.429 CB 1.589 29 residues pruned to eliminate duplicates Z: 27 19.598 2.064 0.858 0.399 0.885 0.423 CB 1.260 27 residues pruned to eliminate duplicates Z: 31 23.736 2.065 0.929 0.398 0.867 0.367 CB 1.398 31 residues pruned to eliminate duplicates Z: 40 33.317 2.117 0.868 0.430 0.974 0.513 CB 1.488 28 residues pruned to eliminate duplicates Z: 13 10.392 1.829 0.627 0.386 0.917 0.750 CB 1.242 13 residues pruned to eliminate duplicates Z: 25 16.239 1.896 0.906 0.446 0.875 0.542 CB 1.108 29 residues pruned to eliminate duplicates Z: 7 13.302 2.004 0.519 0.753 1.000 0.500 CA 1.423 7 residues pruned to eliminate duplicates Z: 17 11.554 1.777 0.652 0.476 0.875 0.688 CB 1.152 17 residues pruned to eliminate duplicates Z: 6 3.868 1.836 0.179 0.442 1.000 0.400 CA 0.848 6 residues pruned to eliminate duplicates Z: 15 9.149 1.784 0.756 0.297 0.857 0.357 CA 1.143 15 residues pruned to eliminate duplicates Z: 13 12.580 2.029 0.688 0.316 1.000 0.750 CB 1.300 15 residues pruned to eliminate duplicates Z: 42 27.684 2.054 0.807 0.455 0.854 0.512 CB 1.430 42 residues pruned to eliminate duplicates Z: 24 19.700 2.000 0.980 0.431 0.826 0.565 CB 1.349 37 residues pruned to eliminate duplicates Z: 19 10.581 1.932 0.303 0.424 0.833 0.389 CB 1.287 19 residues pruned to eliminate duplicates Z: 15 14.509 1.963 0.830 0.456 0.786 0.429 CB 1.437 15 residues pruned to eliminate duplicates Z: 15 20.924 2.047 1.109 0.528 0.929 0.857 CB 1.358 15 residues pruned to eliminate duplicates Z: 39 31.277 2.092 0.883 0.441 0.947 0.553 CB 1.444 39 residues pruned to eliminate duplicates Z: 6 5.695 1.783 0.327 0.483 0.800 0.200 CA 1.369 6 residues pruned to eliminate duplicates Z: 6 3.244 1.994 0.530 0.239 0.600 0.200 CB 1.072 6 residues pruned to eliminate duplicates Z: 11 19.434 1.930 1.070 0.598 0.900 0.400 CA 1.557 Z: 12 15.833 1.803 1.201 0.569 0.909 0.636 CA 1.238 12 residues pruned to eliminate duplicates Z: 6 2.945 1.668 -0.135 0.421 1.000 0.600 CB 0.992 Z: 23 37.070 2.053 1.254 0.671 0.955 0.818 CB 1.528 64 residues pruned to eliminate duplicates Z: 10 6.748 1.824 0.699 0.477 0.889 0.556 CB 0.835 10 residues pruned to eliminate duplicates Z: 47 16.611 1.836 0.435 0.347 0.870 0.478 CB 1.262 18 residues pruned to eliminate duplicates Z: 19 13.643 1.722 0.797 0.390 0.944 0.722 CB 1.236 Z: 10 3.766 1.565 0.099 0.347 0.889 0.778 CB 0.969 4 residues pruned to eliminate duplicates Z: 7 5.480 1.517 0.727 0.528 0.667 0.500 CB 1.245 7 residues pruned to eliminate duplicates Z: 42 28.423 2.041 0.915 0.410 0.902 0.488 CB 1.383 42 residues pruned to eliminate duplicates Z: 12 9.215 1.740 0.527 0.329 0.909 0.455 C 1.388 11 residues pruned to eliminate duplicates Z: 6 10.276 1.795 0.729 0.827 1.000 0.400 CA 1.116 6 residues pruned to eliminate duplicates Z: 40 34.022 1.998 1.014 0.568 0.897 0.513 CA 1.412 87 residues pruned to eliminate duplicates 6 1.567 1.354 -0.065 0.136 1.000 0.400 CB 0.871 ? Z: 6 9.130 1.617 0.781 0.844 1.000 0.800 CA 1.056 6 residues pruned to eliminate duplicates Z: 12 27.224 2.117 1.323 0.897 0.909 0.364 CB 1.314 12 residues pruned to eliminate duplicates Z: 14 12.740 1.974 0.774 0.381 1.000 0.769 CB 1.145 114 residues left after pruning, divided into chains as follows: A: 10 B: 40 C: 42 D: 11 E: 11 CC for partial structure against native data = 36.08 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.466, Connect. = 0.735 for dens.mod. cycle 1 = 0.300, Contrast = 0.554, Connect. = 0.770 for dens.mod. cycle 2 = 0.300, Contrast = 0.662, Connect. = 0.800 for dens.mod. cycle 3 = 0.300, Contrast = 0.677, Connect. = 0.804 for dens.mod. cycle 4 = 0.300, Contrast = 0.691, Connect. = 0.807 for dens.mod. cycle 5 = 0.300, Contrast = 0.696, Connect. = 0.809 for dens.mod. cycle 6 = 0.300, Contrast = 0.702, Connect. = 0.810 for dens.mod. cycle 7 = 0.300, Contrast = 0.702, Connect. = 0.812 for dens.mod. cycle 8 = 0.300, Contrast = 0.704, Connect. = 0.812 for dens.mod. cycle 9 = 0.300, Contrast = 0.704, Connect. = 0.813 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 944 peaks > 0.5 sigma used to seed fragment search Space for about 200 unique residues taking solvent into account 201 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 28 38.916 2.266 1.085 0.580 0.889 0.630 CA 1.651 B: 25 24.556 2.212 0.800 0.414 0.875 0.458 CB 1.574 13 residues pruned to eliminate duplicates C: 25 21.673 2.184 0.897 0.370 0.875 0.542 CB 1.403 25 residues pruned to eliminate duplicates D: 10 29.075 2.233 1.179 0.916 0.889 0.333 CB 1.582 10 residues pruned to eliminate duplicates E: 14 12.957 2.079 0.960 0.364 0.692 0.462 CA 1.474 F: 42 25.657 2.135 0.637 0.425 0.829 0.537 CB 1.494 G: 9 12.545 2.053 0.506 0.834 0.875 0.750 CA 1.229 9 residues pruned to eliminate duplicates H: 41 35.348 2.275 0.788 0.396 0.925 0.500 CB 1.657 43 residues pruned to eliminate duplicates I: 15 31.185 2.143 1.097 0.886 0.929 0.714 CA 1.442 15 residues pruned to eliminate duplicates J: 14 41.893 2.232 1.477 0.921 1.000 0.385 CB 1.478 14 residues pruned to eliminate duplicates K: 14 38.716 2.262 1.515 0.848 0.923 0.385 CA 1.518 14 residues pruned to eliminate duplicates L: 57 39.716 2.183 0.863 0.473 0.857 0.571 CB 1.564 42 residues pruned to eliminate duplicates M: 13 33.231 2.260 1.234 0.859 0.917 0.833 CA 1.525 13 residues pruned to eliminate duplicates N: 42 30.428 2.231 0.627 0.432 0.854 0.488 CB 1.646 41 residues pruned to eliminate duplicates O: 41 23.559 1.925 0.816 0.435 0.850 0.475 CB 1.340 55 residues pruned to eliminate duplicates P: 14 35.509 2.285 1.034 0.922 1.000 0.538 CA 1.490 14 residues pruned to eliminate duplicates Q: 18 17.943 2.253 0.578 0.357 0.882 0.588 CA 1.618 18 residues pruned to eliminate duplicates R: 42 34.803 2.246 0.745 0.445 0.878 0.561 CB 1.671 41 residues pruned to eliminate duplicates S: 14 35.727 2.274 1.020 0.888 1.000 0.692 CA 1.555 14 residues pruned to eliminate duplicates T: 27 11.764 1.931 0.542 0.438 0.692 0.500 CB 1.193 U: 9 12.924 2.097 0.490 0.828 1.000 0.625 CA 1.101 9 residues pruned to eliminate duplicates V: 9 14.235 2.040 1.087 0.516 0.875 0.625 CB 1.329 9 residues pruned to eliminate duplicates W: 26 32.357 2.292 0.919 0.456 0.920 0.560 CA 1.673 26 residues pruned to eliminate duplicates X: 14 11.448 2.099 0.536 0.366 0.769 0.308 CB 1.479 14 residues pruned to eliminate duplicates Y: 13 23.037 2.259 0.798 0.815 0.917 0.750 CA 1.358 13 residues pruned to eliminate duplicates Z: 15 14.415 2.131 0.622 0.359 0.857 0.571 CA 1.514 15 residues pruned to eliminate duplicates Z: 13 14.549 2.125 0.799 0.388 0.917 0.750 CB 1.350 Z: 43 37.093 2.203 0.815 0.471 0.905 0.571 CB 1.629 43 residues pruned to eliminate duplicates Z: 10 11.910 2.043 0.815 0.307 0.889 0.667 CA 1.493 8 residues pruned to eliminate duplicates Z: 21 16.112 1.977 0.673 0.407 0.900 0.600 CB 1.333 13 residues pruned to eliminate duplicates Z: 18 15.378 1.927 0.723 0.417 0.882 0.706 CB 1.388 18 residues pruned to eliminate duplicates Z: 12 34.639 2.448 0.974 0.909 1.000 1.000 CA 1.533 12 residues pruned to eliminate duplicates Z: 30 31.355 2.292 0.807 0.466 0.897 0.552 CA 1.623 30 residues pruned to eliminate duplicates Z: 17 10.376 1.839 0.681 0.332 0.812 0.438 CB 1.241 17 residues pruned to eliminate duplicates Z: 13 26.065 2.070 1.191 0.717 0.917 0.833 CA 1.487 13 residues pruned to eliminate duplicates Z: 9 10.932 2.111 0.189 0.818 0.875 0.375 CA 1.336 9 residues pruned to eliminate duplicates Z: 33 29.432 2.239 0.810 0.457 0.875 0.469 CB 1.534 33 residues pruned to eliminate duplicates Z: 8 7.913 1.708 0.528 0.744 0.857 0.714 CB 1.075 8 residues pruned to eliminate duplicates Z: 36 22.165 2.078 0.833 0.338 0.829 0.457 CB 1.416 57 residues pruned to eliminate duplicates Z: 18 16.937 1.810 1.021 0.459 0.882 0.647 CB 1.327 18 residues pruned to eliminate duplicates Z: 13 17.187 2.176 0.903 0.417 0.917 0.833 CB 1.425 14 residues pruned to eliminate duplicates Z: 41 33.700 2.274 0.783 0.420 0.875 0.575 CB 1.632 40 residues pruned to eliminate duplicates Z: 12 13.157 1.690 0.792 0.444 1.000 0.818 CB 1.387 12 residues pruned to eliminate duplicates Z: 40 36.449 2.322 0.827 0.401 0.897 0.615 CA 1.701 41 residues pruned to eliminate duplicates Z: 28 22.087 2.200 0.789 0.374 0.852 0.519 CB 1.451 28 residues pruned to eliminate duplicates Z: 10 10.284 1.787 0.483 0.682 0.889 0.556 CB 1.231 14 residues pruned to eliminate duplicates Z: 20 12.031 2.104 0.682 0.353 0.684 0.421 CB 1.337 20 residues pruned to eliminate duplicates Z: 39 30.528 2.296 0.639 0.426 0.895 0.474 CB 1.589 39 residues pruned to eliminate duplicates Z: 12 36.670 2.368 1.272 0.918 1.000 0.909 CA 1.450 12 residues pruned to eliminate duplicates Z: 23 12.426 1.898 0.791 0.334 0.773 0.500 CB 1.209 18 residues pruned to eliminate duplicates Z: 13 14.080 2.147 0.739 0.342 0.917 0.500 CB 1.410 13 residues pruned to eliminate duplicates Z: 20 16.234 2.137 0.623 0.328 0.842 0.632 CB 1.540 20 residues pruned to eliminate duplicates Z: 8 8.588 1.863 0.363 0.674 0.857 0.429 CB 1.270 8 residues pruned to eliminate duplicates Z: 39 28.216 2.050 0.918 0.460 0.789 0.526 CB 1.537 31 residues pruned to eliminate duplicates Z: 6 4.119 1.776 0.192 0.428 0.800 0.600 CB 1.173 Z: 9 12.640 1.867 0.415 0.759 1.000 0.500 CB 1.344 9 residues pruned to eliminate duplicates Z: 19 17.878 2.092 0.756 0.481 0.833 0.500 CB 1.402 25 residues pruned to eliminate duplicates Z: 41 33.725 2.241 0.879 0.472 0.850 0.550 CB 1.532 41 residues pruned to eliminate duplicates Z: 14 24.715 2.245 0.904 0.805 0.923 0.538 CA 1.332 14 residues pruned to eliminate duplicates Z: 8 16.713 1.970 1.033 0.622 1.000 0.714 CB 1.406 8 residues pruned to eliminate duplicates Z: 14 15.809 2.097 0.822 0.425 0.846 0.692 CB 1.466 Z: 23 20.291 2.052 1.068 0.379 0.818 0.591 CB 1.418 23 residues pruned to eliminate duplicates Z: 24 10.286 1.839 0.487 0.342 0.739 0.522 CB 1.260 24 residues pruned to eliminate duplicates Z: 8 22.621 2.123 0.964 0.875 1.000 0.571 CA 1.492 8 residues pruned to eliminate duplicates Z: 40 35.555 2.299 0.770 0.442 0.872 0.615 CB 1.704 40 residues pruned to eliminate duplicates Z: 28 36.084 2.255 0.984 0.594 0.889 0.667 CA 1.596 28 residues pruned to eliminate duplicates Z: 14 19.208 2.051 0.886 0.557 0.923 0.846 CB 1.411 14 residues pruned to eliminate duplicates Z: 14 25.515 2.222 0.860 0.919 0.923 0.923 CA 1.307 14 residues pruned to eliminate duplicates Z: 24 14.826 1.891 0.691 0.351 0.783 0.609 CB 1.452 16 residues pruned to eliminate duplicates Z: 16 10.174 2.059 0.573 0.264 0.800 0.267 CB 1.327 16 residues pruned to eliminate duplicates Z: 8 7.237 1.912 0.594 0.397 1.000 0.571 CB 1.001 6 residues pruned to eliminate duplicates Z: 8 8.192 1.863 0.290 0.742 0.857 0.714 CB 1.210 8 residues pruned to eliminate duplicates Z: 13 21.934 2.084 1.091 0.634 0.917 0.667 CB 1.398 13 residues pruned to eliminate duplicates Z: 16 17.499 2.072 0.526 0.535 0.933 0.667 CB 1.479 16 residues pruned to eliminate duplicates Z: 6 3.555 1.680 -0.059 0.591 0.800 0.600 N 1.153 Z: 32 34.442 2.328 0.730 0.437 0.935 0.613 CB 1.753 32 residues pruned to eliminate duplicates Z: 13 9.758 2.020 0.429 0.469 0.833 0.583 CB 1.209 13 residues pruned to eliminate duplicates Z: 30 34.649 2.402 0.793 0.384 0.931 0.517 CA 1.816 30 residues pruned to eliminate duplicates Z: 56 33.940 2.084 0.844 0.489 0.855 0.436 CB 1.409 56 residues pruned to eliminate duplicates Z: 8 9.460 1.861 0.395 0.711 0.857 0.429 CB 1.327 8 residues pruned to eliminate duplicates Z: 11 9.523 2.009 0.888 0.295 0.700 0.500 CB 1.426 11 residues pruned to eliminate duplicates Z: 27 32.069 2.247 0.743 0.494 0.962 0.615 CA 1.679 27 residues pruned to eliminate duplicates Z: 13 18.001 2.205 0.480 0.871 1.000 0.917 CA 1.161 13 residues pruned to eliminate duplicates Z: 21 14.706 1.981 0.820 0.359 0.850 0.650 CB 1.249 22 residues pruned to eliminate duplicates Z: 34 34.064 2.245 0.898 0.575 0.848 0.636 CB 1.526 34 residues pruned to eliminate duplicates Z: 14 15.149 2.000 0.797 0.507 1.000 0.923 CB 1.161 14 residues pruned to eliminate duplicates Z: 41 36.510 2.283 0.746 0.435 0.925 0.575 CB 1.673 41 residues pruned to eliminate duplicates Z: 21 12.063 2.015 0.602 0.354 0.850 0.600 CB 1.152 21 residues pruned to eliminate duplicates Z: 42 37.573 2.216 0.762 0.477 0.951 0.561 CB 1.616 41 residues pruned to eliminate duplicates Z: 6 7.217 1.266 0.658 0.880 1.000 1.000 O 1.114 6 residues pruned to eliminate duplicates Z: 41 36.803 2.278 0.845 0.511 0.850 0.650 CB 1.611 41 residues pruned to eliminate duplicates Z: 14 7.031 1.679 0.409 0.465 0.769 0.615 CB 1.111 Z: 22 12.944 1.846 0.697 0.359 0.857 0.524 CB 1.225 22 residues pruned to eliminate duplicates Z: 20 17.107 2.183 0.744 0.376 0.842 0.526 CB 1.397 20 residues pruned to eliminate duplicates Z: 33 31.021 2.226 0.875 0.392 0.906 0.594 CB 1.625 33 residues pruned to eliminate duplicates Z: 41 37.821 2.235 0.931 0.509 0.875 0.575 CA 1.569 41 residues pruned to eliminate duplicates Z: 21 24.226 2.150 0.819 0.403 1.000 0.650 CA 1.534 21 residues pruned to eliminate duplicates Z: 15 19.113 2.072 0.665 0.567 0.929 0.714 CB 1.495 15 residues pruned to eliminate duplicates Z: 54 46.125 2.220 0.993 0.520 0.868 0.604 CB 1.617 71 residues pruned to eliminate duplicates Z: 13 8.838 1.972 0.555 0.291 0.750 0.583 CA 1.403 13 residues pruned to eliminate duplicates Z: 6 3.414 1.275 0.657 0.689 0.800 0.600 CA 0.760 Z: 32 37.753 2.325 0.825 0.443 0.968 0.613 CA 1.751 32 residues pruned to eliminate duplicates Z: 45 35.500 2.059 0.912 0.541 0.886 0.523 CB 1.475 45 residues pruned to eliminate duplicates Z: 7 3.072 1.337 0.364 0.667 1.000 0.833 CB 0.589 7 residues pruned to eliminate duplicates Z: 10 11.807 1.896 0.945 0.583 0.889 0.556 CB 1.108 11 residues pruned to eliminate duplicates Z: 6 5.383 1.835 0.817 0.669 0.600 0.600 CA 1.029 6 residues pruned to eliminate duplicates Z: 12 13.483 1.895 0.914 0.408 0.909 0.545 CA 1.357 12 residues pruned to eliminate duplicates Z: 14 18.849 2.037 1.028 0.467 0.846 0.769 CB 1.547 14 residues pruned to eliminate duplicates Z: 38 35.545 2.335 0.752 0.421 0.946 0.514 CB 1.639 38 residues pruned to eliminate duplicates Z: 37 35.842 2.217 0.781 0.590 0.861 0.639 CB 1.612 37 residues pruned to eliminate duplicates Z: 38 32.027 2.215 0.916 0.420 0.892 0.541 CB 1.513 38 residues pruned to eliminate duplicates Z: 7 13.709 2.076 0.572 0.829 1.000 0.667 CA 1.291 7 residues pruned to eliminate duplicates Z: 22 16.092 1.800 0.715 0.528 0.952 0.524 CB 1.161 19 residues pruned to eliminate duplicates Z: 10 3.645 1.607 0.404 0.298 0.889 0.556 CB 0.759 10 residues pruned to eliminate duplicates Z: 23 20.436 2.134 0.626 0.433 0.955 0.500 CB 1.410 23 residues pruned to eliminate duplicates Z: 6 7.774 1.422 1.152 0.717 0.800 0.400 C 1.167 6 residues pruned to eliminate duplicates Z: 7 2.180 1.525 0.170 0.448 0.833 0.500 CB 0.632 Z: 32 27.350 2.249 0.721 0.447 0.871 0.548 CB 1.539 32 residues pruned to eliminate duplicates Z: 13 43.005 2.238 1.463 0.930 1.000 0.583 CA 1.575 13 residues pruned to eliminate duplicates Z: 13 9.187 1.754 0.739 0.539 0.833 0.583 CB 1.004 14 residues pruned to eliminate duplicates Z: 16 11.881 2.004 0.505 0.338 0.933 0.533 CB 1.301 16 residues pruned to eliminate duplicates Z: 15 17.850 2.015 0.869 0.501 0.929 0.643 CB 1.363 15 residues pruned to eliminate duplicates Z: 6 4.052 1.360 0.814 0.576 0.800 0.800 N 0.853 Z: 41 39.971 2.242 1.026 0.508 0.900 0.425 CB 1.534 41 residues pruned to eliminate duplicates Z: 8 9.381 1.608 0.973 0.459 1.000 0.714 CB 1.166 8 residues pruned to eliminate duplicates 6 1.037 1.604 0.133 0.386 0.600 0.600 CB 0.480 ? Z: 9 8.243 1.952 0.267 0.318 1.000 0.875 CB 1.440 9 residues pruned to eliminate duplicates Z: 14 16.108 2.053 0.698 0.533 0.923 0.846 CB 1.344 14 residues pruned to eliminate duplicates Z: 9 6.387 1.825 0.235 0.528 0.875 0.875 CA 1.114 9 residues pruned to eliminate duplicates Z: 25 35.113 2.157 1.149 0.603 0.917 0.708 CA 1.529 31 residues pruned to eliminate duplicates Z: 7 10.505 1.949 0.550 0.559 1.000 0.667 CB 1.341 7 residues pruned to eliminate duplicates Z: 16 14.461 1.995 0.499 0.284 1.000 0.600 CB 1.592 16 residues pruned to eliminate duplicates Z: 41 43.785 2.267 1.028 0.519 0.900 0.575 CB 1.642 41 residues pruned to eliminate duplicates Z: 7 3.865 1.667 -0.003 0.528 1.000 0.667 CB 0.923 7 residues pruned to eliminate duplicates Z: 48 39.964 2.196 0.914 0.516 0.851 0.511 CA 1.604 48 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 10 6.316 1.725 0.591 0.339 0.889 0.667 N 1.029 10 residues pruned to eliminate duplicates Z: 6 3.239 1.597 0.335 0.350 0.800 0.200 N 0.999 5 residues pruned to eliminate duplicates Z: 6 6.332 1.909 0.436 0.435 1.000 0.600 CB 1.104 6 residues pruned to eliminate duplicates Z: 42 36.518 2.258 0.817 0.405 0.902 0.512 CB 1.703 42 residues pruned to eliminate duplicates Z: 42 30.434 2.264 0.658 0.373 0.878 0.512 CB 1.651 42 residues pruned to eliminate duplicates Z: 41 35.159 2.269 0.739 0.399 0.950 0.500 CB 1.649 41 residues pruned to eliminate duplicates Z: 41 32.874 2.283 0.671 0.373 0.925 0.500 CB 1.688 41 residues pruned to eliminate duplicates Z: 27 32.475 2.307 0.597 0.534 1.000 0.500 CA 1.671 27 residues pruned to eliminate duplicates Z: 41 30.063 2.280 0.587 0.373 0.900 0.475 CB 1.672 41 residues pruned to eliminate duplicates Z: 40 32.072 2.301 0.699 0.421 0.872 0.513 CB 1.636 40 residues pruned to eliminate duplicates Z: 32 32.900 2.331 0.709 0.427 0.903 0.548 CA 1.772 32 residues pruned to eliminate duplicates Z: 40 34.800 2.322 0.707 0.387 0.923 0.436 CB 1.716 40 residues pruned to eliminate duplicates Z: 33 25.751 2.210 0.718 0.380 0.844 0.438 CB 1.614 33 residues pruned to eliminate duplicates Z: 32 32.839 2.332 0.712 0.402 0.968 0.484 CA 1.692 32 residues pruned to eliminate duplicates Z: 40 36.150 2.333 0.754 0.411 0.923 0.590 CB 1.683 40 residues pruned to eliminate duplicates Z: 41 36.963 2.281 0.809 0.373 0.975 0.550 CB 1.664 41 residues pruned to eliminate duplicates Z: 40 36.154 2.331 0.816 0.374 0.923 0.513 CB 1.695 40 residues pruned to eliminate duplicates Z: 42 33.931 2.262 0.754 0.397 0.878 0.488 CB 1.696 42 residues pruned to eliminate duplicates Z: 29 32.092 2.360 0.749 0.386 0.929 0.536 CB 1.786 29 residues pruned to eliminate duplicates Z: 41 37.981 2.303 0.794 0.397 0.975 0.525 CB 1.662 41 residues pruned to eliminate duplicates Z: 40 39.927 2.322 0.829 0.404 0.974 0.590 CB 1.710 40 residues pruned to eliminate duplicates Z: 8 12.226 1.594 1.196 0.570 1.000 0.714 CA 1.234 8 residues pruned to eliminate duplicates Z: 41 34.417 2.289 0.692 0.393 0.925 0.550 CB 1.701 41 residues pruned to eliminate duplicates Z: 42 36.839 2.254 0.779 0.408 0.951 0.610 CB 1.662 41 residues pruned to eliminate duplicates Z: 7 8.063 1.901 0.438 0.459 0.833 0.333 CA 1.507 Z: 7 9.131 2.023 0.972 0.406 0.833 0.167 CB 1.237 14 residues pruned to eliminate duplicates Z: 42 38.546 2.232 0.838 0.420 0.976 0.561 CB 1.634 42 residues pruned to eliminate duplicates Z: 21 10.760 1.940 0.463 0.310 0.850 0.550 CB 1.232 21 residues pruned to eliminate duplicates Z: 41 34.923 2.288 0.701 0.409 0.925 0.575 CB 1.687 41 residues pruned to eliminate duplicates Z: 33 30.178 2.206 0.759 0.432 0.938 0.469 CB 1.573 33 residues pruned to eliminate duplicates Z: 32 21.659 2.165 0.588 0.429 0.839 0.548 CB 1.452 32 residues pruned to eliminate duplicates Z: 13 7.269 1.891 0.402 0.384 0.750 0.417 CB 1.193 13 residues pruned to eliminate duplicates Z: 42 37.090 2.247 0.787 0.410 0.951 0.488 CB 1.666 42 residues pruned to eliminate duplicates Z: 41 33.604 2.221 0.805 0.413 0.925 0.475 CB 1.569 41 residues pruned to eliminate duplicates Z: 41 40.665 2.289 0.849 0.429 0.975 0.550 CB 1.678 41 residues pruned to eliminate duplicates 6 1.950 1.746 0.096 0.663 0.800 0.400 CB 0.490 ? Z: 7 10.921 1.915 0.775 0.439 1.000 0.333 C 1.397 7 residues pruned to eliminate duplicates Z: 13 14.144 2.211 0.481 0.480 0.833 0.333 CA 1.528 13 residues pruned to eliminate duplicates Z: 27 22.268 2.198 0.797 0.385 0.846 0.346 CB 1.477 27 residues pruned to eliminate duplicates Z: 14 12.817 2.162 0.463 0.450 0.846 0.385 CB 1.398 14 residues pruned to eliminate duplicates Z: 13 17.260 2.334 0.737 0.407 0.833 0.333 CB 1.626 13 residues pruned to eliminate duplicates Z: 13 17.874 2.335 0.865 0.371 0.833 0.333 CB 1.632 13 residues pruned to eliminate duplicates Z: 39 29.245 2.194 0.818 0.458 0.868 0.526 CB 1.430 39 residues pruned to eliminate duplicates Z: 15 13.711 2.096 0.612 0.385 0.857 0.429 CB 1.430 15 residues pruned to eliminate duplicates Z: 43 41.363 2.253 0.997 0.502 0.905 0.500 CB 1.565 43 residues pruned to eliminate duplicates Z: 13 17.432 2.305 0.642 0.378 0.917 0.333 CA 1.653 13 residues pruned to eliminate duplicates Z: 14 14.546 2.240 0.661 0.359 0.846 0.462 CB 1.492 14 residues pruned to eliminate duplicates Z: 27 20.422 2.181 0.889 0.410 0.769 0.538 CB 1.389 27 residues pruned to eliminate duplicates Z: 26 36.613 2.265 0.989 0.643 0.880 0.560 CA 1.616 26 residues pruned to eliminate duplicates Z: 42 34.440 2.242 0.782 0.486 0.854 0.537 CA 1.600 42 residues pruned to eliminate duplicates Z: 40 46.601 2.319 1.022 0.531 0.923 0.590 CA 1.673 40 residues pruned to eliminate duplicates Z: 40 42.740 2.319 0.909 0.519 0.897 0.615 CA 1.690 40 residues pruned to eliminate duplicates Z: 39 40.622 2.320 0.868 0.501 0.895 0.553 CA 1.699 39 residues pruned to eliminate duplicates Z: 42 38.892 2.258 1.004 0.504 0.854 0.585 CB 1.566 42 residues pruned to eliminate duplicates Z: 44 25.402 2.059 0.811 0.386 0.860 0.442 CB 1.363 44 residues pruned to eliminate duplicates Z: 27 24.957 2.177 0.985 0.397 0.885 0.500 CB 1.427 27 residues pruned to eliminate duplicates Z: 27 40.996 2.287 1.143 0.612 0.923 0.654 CA 1.598 27 residues pruned to eliminate duplicates Z: 28 38.616 2.214 1.113 0.584 0.926 0.667 CA 1.584 28 residues pruned to eliminate duplicates Z: 39 47.265 2.342 1.042 0.496 0.947 0.526 CA 1.700 39 residues pruned to eliminate duplicates Z: 27 42.471 2.332 1.101 0.624 0.923 0.615 CA 1.639 27 residues pruned to eliminate duplicates Z: 39 44.560 2.330 1.023 0.519 0.921 0.553 CA 1.635 39 residues pruned to eliminate duplicates Z: 39 45.199 2.350 0.982 0.510 0.921 0.526 CA 1.692 39 residues pruned to eliminate duplicates Z: 53 45.316 2.267 0.964 0.457 0.904 0.635 CB 1.631 53 residues pruned to eliminate duplicates Z: 42 38.078 2.251 0.966 0.483 0.878 0.585 CA 1.556 42 residues pruned to eliminate duplicates Z: 27 39.140 2.259 1.127 0.607 0.923 0.654 CA 1.563 27 residues pruned to eliminate duplicates Z: 39 41.631 2.320 1.074 0.511 0.842 0.605 CB 1.648 39 residues pruned to eliminate duplicates Z: 40 40.879 2.317 1.023 0.482 0.846 0.538 CB 1.681 40 residues pruned to eliminate duplicates Z: 27 45.836 2.260 1.241 0.655 0.923 0.654 CB 1.664 27 residues pruned to eliminate duplicates Z: 21 49.839 2.410 1.266 0.693 0.950 0.600 CA 1.800 21 residues pruned to eliminate duplicates Z: 41 37.859 2.267 0.908 0.499 0.850 0.450 CA 1.630 41 residues pruned to eliminate duplicates Z: 45 35.737 2.200 0.914 0.452 0.864 0.523 CB 1.557 45 residues pruned to eliminate duplicates Z: 28 44.431 2.240 1.174 0.655 0.926 0.556 CB 1.642 28 residues pruned to eliminate duplicates Z: 40 47.820 2.292 1.062 0.542 0.949 0.487 CB 1.639 40 residues pruned to eliminate duplicates Z: 14 18.703 2.100 1.006 0.356 1.000 0.615 CA 1.438 14 residues pruned to eliminate duplicates Z: 14 14.461 2.090 0.809 0.369 0.846 0.692 CB 1.443 14 residues pruned to eliminate duplicates Z: 15 15.993 2.081 0.760 0.373 0.929 0.643 CB 1.440 15 residues pruned to eliminate duplicates Z: 15 16.098 2.093 0.860 0.426 0.929 0.786 CB 1.285 15 residues pruned to eliminate duplicates Z: 14 14.828 2.101 0.733 0.361 0.846 0.769 CB 1.550 14 residues pruned to eliminate duplicates Z: 17 14.161 2.001 0.759 0.221 0.938 0.562 CA 1.488 17 residues pruned to eliminate duplicates Z: 16 13.218 2.004 0.771 0.314 0.867 0.400 CB 1.363 16 residues pruned to eliminate duplicates Z: 16 12.152 2.006 0.668 0.339 0.867 0.533 CB 1.290 16 residues pruned to eliminate duplicates Z: 14 18.685 2.141 0.792 0.388 1.000 0.615 CA 1.522 14 residues pruned to eliminate duplicates Z: 16 16.755 2.074 0.725 0.461 0.867 0.667 CB 1.452 16 residues pruned to eliminate duplicates Z: 16 17.419 2.104 0.847 0.425 0.867 0.667 CB 1.443 16 residues pruned to eliminate duplicates Z: 18 17.394 2.003 0.917 0.412 0.941 0.647 CB 1.280 18 residues pruned to eliminate duplicates Z: 18 12.357 1.900 0.707 0.368 0.824 0.588 CB 1.293 18 residues pruned to eliminate duplicates Z: 55 44.105 2.242 0.880 0.470 0.926 0.574 CB 1.586 55 residues pruned to eliminate duplicates Z: 43 39.476 2.166 1.076 0.528 0.881 0.643 CB 1.496 43 residues pruned to eliminate duplicates Z: 14 16.015 2.046 0.863 0.384 0.923 0.769 CB 1.428 14 residues pruned to eliminate duplicates Z: 17 12.383 1.996 0.626 0.368 0.812 0.625 CB 1.353 17 residues pruned to eliminate duplicates Z: 17 13.137 1.959 0.611 0.382 0.875 0.625 CB 1.349 17 residues pruned to eliminate duplicates 139 residues left after pruning, divided into chains as follows: A: 98 B: 41 CC for partial structure against native data = 43.87 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.468, Connect. = 0.750 for dens.mod. cycle 1 = 0.300, Contrast = 0.546, Connect. = 0.778 for dens.mod. cycle 2 = 0.300, Contrast = 0.659, Connect. = 0.803 for dens.mod. cycle 3 = 0.300, Contrast = 0.673, Connect. = 0.806 for dens.mod. cycle 4 = 0.300, Contrast = 0.687, Connect. = 0.808 for dens.mod. cycle 5 = 0.300, Contrast = 0.692, Connect. = 0.810 for dens.mod. cycle 6 = 0.300, Contrast = 0.698, Connect. = 0.811 for dens.mod. cycle 7 = 0.300, Contrast = 0.699, Connect. = 0.812 for dens.mod. cycle 8 = 0.300, Contrast = 0.702, Connect. = 0.813 for dens.mod. cycle 9 = 0.300, Contrast = 0.702, Connect. = 0.813 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 936 peaks > 0.5 sigma used to seed fragment search Space for about 200 unique residues taking solvent into account 197 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 13.859 2.133 0.636 0.311 0.857 0.286 CA 1.527 B: 21 12.238 2.097 0.673 0.318 0.700 0.350 CB 1.362 C: 27 21.217 2.129 0.947 0.387 0.808 0.462 CB 1.402 14 residues pruned to eliminate duplicates D: 14 40.257 2.253 1.377 0.916 1.000 0.538 CB 1.472 E: 28 31.510 2.200 0.809 0.470 1.000 0.556 CB 1.570 F: 14 40.936 2.294 1.221 0.912 1.000 0.846 CA 1.578 14 residues pruned to eliminate duplicates G: 28 20.915 2.128 0.883 0.366 0.815 0.519 CB 1.424 28 residues pruned to eliminate duplicates H: 42 25.024 2.115 0.731 0.368 0.805 0.463 CB 1.528 28 residues pruned to eliminate duplicates I: 14 31.347 2.281 0.729 0.914 1.000 0.846 CB 1.559 14 residues pruned to eliminate duplicates J: 12 8.177 1.693 0.758 0.302 0.909 0.545 CA 1.136 12 residues pruned to eliminate duplicates K: 41 34.834 2.255 0.873 0.523 0.825 0.525 CB 1.545 43 residues pruned to eliminate duplicates L: 28 36.577 2.323 0.790 0.509 0.963 0.593 CA 1.742 29 residues pruned to eliminate duplicates M: 7 14.306 2.265 0.863 0.791 0.833 0.500 CA 1.286 7 residues pruned to eliminate duplicates N: 14 41.568 2.271 1.275 0.909 1.000 0.769 CA 1.584 14 residues pruned to eliminate duplicates O: 28 17.571 2.100 0.581 0.392 0.778 0.481 CB 1.469 22 residues pruned to eliminate duplicates P: 8 11.977 2.050 0.377 0.775 1.000 0.571 CB 1.258 8 residues pruned to eliminate duplicates Q: 9 5.939 2.053 -0.134 0.710 0.750 0.625 CB 1.301 9 residues pruned to eliminate duplicates R: 55 31.760 2.040 0.831 0.456 0.815 0.537 CA 1.485 54 residues pruned to eliminate duplicates S: 41 36.645 2.243 0.888 0.445 0.875 0.525 CB 1.655 40 residues pruned to eliminate duplicates T: 14 34.690 2.237 1.087 0.861 0.923 0.538 CB 1.641 14 residues pruned to eliminate duplicates U: 40 38.060 2.224 0.798 0.550 0.923 0.513 CB 1.573 40 residues pruned to eliminate duplicates V: 9 7.360 2.018 0.534 0.370 0.750 0.500 CB 1.288 9 residues pruned to eliminate duplicates W: 41 35.082 2.276 0.771 0.415 0.900 0.525 CB 1.671 41 residues pruned to eliminate duplicates X: 19 13.619 2.158 0.800 0.345 0.667 0.556 CB 1.466 19 residues pruned to eliminate duplicates Y: 14 30.493 2.268 1.021 0.850 0.923 0.846 CA 1.481 14 residues pruned to eliminate duplicates Z: 40 32.179 2.262 0.686 0.431 0.897 0.487 CB 1.617 40 residues pruned to eliminate duplicates Z: 32 36.177 2.348 0.747 0.478 0.968 0.548 CB 1.674 32 residues pruned to eliminate duplicates Z: 8 11.938 2.046 0.606 0.819 0.857 0.714 CA 1.215 8 residues pruned to eliminate duplicates Z: 9 12.163 2.098 0.671 0.436 0.875 0.500 CA 1.498 11 residues pruned to eliminate duplicates Z: 54 45.248 2.257 0.916 0.543 0.887 0.623 CB 1.554 39 residues pruned to eliminate duplicates Z: 14 7.678 1.917 0.224 0.310 0.769 0.308 CA 1.457 14 residues pruned to eliminate duplicates Z: 18 18.239 2.180 0.648 0.365 0.941 0.588 CB 1.512 18 residues pruned to eliminate duplicates Z: 7 15.997 2.183 0.479 0.754 1.000 0.667 CB 1.613 7 residues pruned to eliminate duplicates Z: 21 15.531 1.945 0.831 0.422 0.900 0.600 CB 1.175 Z: 7 15.098 2.342 0.500 0.865 0.833 0.333 CA 1.542 7 residues pruned to eliminate duplicates Z: 6 10.260 2.063 0.985 0.577 1.000 0.800 CB 1.040 6 residues pruned to eliminate duplicates Z: 15 18.562 1.991 1.015 0.535 0.929 0.714 CB 1.286 15 residues pruned to eliminate duplicates Z: 8 11.884 2.025 0.227 0.742 1.000 0.429 CB 1.455 8 residues pruned to eliminate duplicates Z: 21 19.247 2.081 0.724 0.426 0.900 0.650 CB 1.438 22 residues pruned to eliminate duplicates Z: 27 13.702 2.046 0.621 0.402 0.654 0.462 CB 1.374 27 residues pruned to eliminate duplicates Z: 24 13.771 1.914 0.496 0.412 0.870 0.565 CB 1.265 23 residues pruned to eliminate duplicates Z: 26 44.518 2.292 1.080 0.624 1.000 0.760 CA 1.661 26 residues pruned to eliminate duplicates Z: 10 4.588 1.869 0.208 0.293 0.667 0.333 CA 1.281 10 residues pruned to eliminate duplicates Z: 40 39.743 2.284 1.026 0.509 0.846 0.564 CB 1.611 40 residues pruned to eliminate duplicates Z: 41 34.262 2.252 0.662 0.427 0.950 0.500 CB 1.644 42 residues pruned to eliminate duplicates Z: 40 35.646 2.296 0.806 0.405 0.923 0.615 CB 1.647 41 residues pruned to eliminate duplicates Z: 36 23.843 2.102 0.801 0.388 0.857 0.543 CB 1.399 36 residues pruned to eliminate duplicates Z: 8 5.119 1.692 0.114 0.366 1.000 0.571 CA 1.184 8 residues pruned to eliminate duplicates Z: 9 10.175 2.009 0.360 0.689 0.875 0.375 CB 1.265 9 residues pruned to eliminate duplicates Z: 23 20.217 1.892 0.929 0.427 0.909 0.545 CB 1.401 23 residues pruned to eliminate duplicates Z: 41 35.885 2.245 0.933 0.414 0.875 0.525 CB 1.635 41 residues pruned to eliminate duplicates Z: 33 27.170 2.142 0.723 0.429 0.875 0.500 CB 1.600 33 residues pruned to eliminate duplicates Z: 18 21.210 2.027 0.822 0.555 0.882 0.706 CB 1.496 17 residues pruned to eliminate duplicates Z: 10 15.083 1.964 0.996 0.548 0.889 0.556 CB 1.377 10 residues pruned to eliminate duplicates Z: 16 20.569 2.085 0.588 0.552 0.933 0.667 CB 1.634 16 residues pruned to eliminate duplicates Z: 18 10.562 1.823 0.789 0.397 0.765 0.529 CB 1.145 18 residues pruned to eliminate duplicates Z: 54 44.286 2.265 0.808 0.513 0.906 0.566 CB 1.620 54 residues pruned to eliminate duplicates Z: 10 18.851 2.190 0.678 0.832 0.889 0.778 CA 1.444 10 residues pruned to eliminate duplicates Z: 40 32.085 2.287 0.664 0.409 0.923 0.462 CB 1.610 39 residues pruned to eliminate duplicates Z: 29 19.935 1.933 0.903 0.387 0.857 0.714 CB 1.347 29 residues pruned to eliminate duplicates Z: 33 29.729 2.211 0.830 0.430 0.938 0.469 CB 1.491 33 residues pruned to eliminate duplicates Z: 49 43.164 2.254 0.937 0.507 0.896 0.542 CB 1.582 49 residues pruned to eliminate duplicates Z: 14 21.007 2.094 0.858 0.507 1.000 0.769 CA 1.487 14 residues pruned to eliminate duplicates Z: 26 42.402 2.338 0.933 0.632 0.960 0.640 CA 1.728 26 residues pruned to eliminate duplicates Z: 13 9.266 1.750 0.795 0.292 0.833 0.417 CB 1.291 13 residues pruned to eliminate duplicates Z: 6 6.844 2.063 0.781 0.448 0.600 0.400 CA 1.464 6 residues pruned to eliminate duplicates Z: 41 38.147 2.276 0.831 0.423 0.950 0.550 CB 1.651 41 residues pruned to eliminate duplicates Z: 13 33.832 2.319 1.230 0.815 0.917 0.750 CA 1.567 13 residues pruned to eliminate duplicates Z: 41 40.304 2.192 1.013 0.549 0.900 0.650 CB 1.530 41 residues pruned to eliminate duplicates Z: 7 4.522 1.847 -0.075 0.361 0.833 0.500 N 1.506 Z: 16 13.149 2.126 0.799 0.335 0.733 0.533 CB 1.450 16 residues pruned to eliminate duplicates Z: 75 51.220 2.276 0.785 0.506 0.919 0.581 CB 1.585 82 residues pruned to eliminate duplicates Z: 75 28.964 2.031 0.767 0.367 0.784 0.541 CB 1.381 75 residues pruned to eliminate duplicates Z: 42 34.707 2.226 0.757 0.412 0.951 0.512 CB 1.598 42 residues pruned to eliminate duplicates Z: 40 38.499 2.258 0.938 0.515 0.872 0.615 CB 1.592 40 residues pruned to eliminate duplicates Z: 26 36.256 2.276 0.761 0.549 1.000 0.560 CA 1.725 26 residues pruned to eliminate duplicates Z: 25 27.184 2.125 0.884 0.431 0.875 0.583 CA 1.702 25 residues pruned to eliminate duplicates Z: 41 37.231 2.273 0.905 0.435 0.900 0.550 CB 1.616 41 residues pruned to eliminate duplicates Z: 7 12.022 1.918 0.666 0.775 1.000 0.667 CA 1.205 7 residues pruned to eliminate duplicates Z: 22 17.213 2.156 0.827 0.306 0.810 0.476 CB 1.462 22 residues pruned to eliminate duplicates Z: 14 25.589 2.238 0.839 0.839 0.923 0.692 CA 1.395 14 residues pruned to eliminate duplicates Z: 27 37.056 2.258 0.879 0.621 0.923 0.692 CB 1.655 27 residues pruned to eliminate duplicates Z: 8 8.328 2.111 0.237 0.485 0.857 0.571 CB 1.428 8 residues pruned to eliminate duplicates Z: 41 34.999 2.244 0.773 0.442 0.900 0.500 CB 1.641 41 residues pruned to eliminate duplicates Z: 20 15.308 2.048 0.745 0.382 0.789 0.526 CB 1.411 20 residues pruned to eliminate duplicates Z: 40 34.706 2.298 0.722 0.427 0.949 0.487 CB 1.596 40 residues pruned to eliminate duplicates Z: 11 19.899 2.289 0.749 0.461 1.000 0.500 CA 1.636 11 residues pruned to eliminate duplicates Z: 39 23.032 2.032 0.921 0.398 0.816 0.316 CB 1.306 39 residues pruned to eliminate duplicates Z: 40 37.194 2.243 0.841 0.437 0.949 0.513 CB 1.624 40 residues pruned to eliminate duplicates Z: 8 10.812 1.791 0.740 0.439 1.000 0.429 CB 1.396 8 residues pruned to eliminate duplicates Z: 21 14.829 1.899 0.700 0.523 0.850 0.500 CB 1.182 21 residues pruned to eliminate duplicates Z: 17 18.578 1.961 0.721 0.577 0.875 0.750 CB 1.460 17 residues pruned to eliminate duplicates Z: 9 4.254 1.680 0.208 0.332 0.875 0.375 CB 1.018 Z: 17 16.752 2.097 0.613 0.441 0.875 0.750 CB 1.504 17 residues pruned to eliminate duplicates Z: 6 2.538 1.664 -0.270 0.448 0.800 0.400 N 1.232 Z: 9 9.930 2.052 0.307 0.706 0.750 0.500 CB 1.446 9 residues pruned to eliminate duplicates Z: 18 14.935 2.085 0.773 0.322 0.765 0.471 CB 1.558 19 residues pruned to eliminate duplicates Z: 6 2.068 1.447 -0.014 0.298 0.800 0.400 CA 1.016 7 1.921 1.751 0.194 0.083 0.667 0.167 CB 0.965 ? Z: 43 34.469 2.207 0.812 0.410 0.929 0.500 CB 1.573 43 residues pruned to eliminate duplicates Z: 10 2.360 1.456 0.327 0.150 0.667 0.333 N 0.940 Z: 14 32.667 2.201 1.039 0.890 1.000 0.615 CB 1.452 14 residues pruned to eliminate duplicates Z: 28 29.459 2.188 0.889 0.527 0.852 0.704 CB 1.567 28 residues pruned to eliminate duplicates Z: 7 2.577 1.393 0.014 0.532 1.000 0.500 CB 0.721 7 residues pruned to eliminate duplicates Z: 17 12.253 1.994 0.541 0.372 0.938 0.625 CB 1.219 17 residues pruned to eliminate duplicates Z: 15 20.951 1.941 0.901 0.543 1.000 0.857 CB 1.456 15 residues pruned to eliminate duplicates Z: 26 30.783 2.215 0.964 0.580 0.880 0.560 CA 1.489 26 residues pruned to eliminate duplicates Z: 13 14.957 2.055 0.572 0.509 0.917 0.833 CB 1.446 13 residues pruned to eliminate duplicates Z: 25 19.432 2.163 0.745 0.284 0.875 0.458 CB 1.532 25 residues pruned to eliminate duplicates Z: 7 3.298 1.643 0.676 0.083 0.667 0.333 CB 1.257 Z: 42 40.202 2.217 0.915 0.490 0.951 0.634 CB 1.570 42 residues pruned to eliminate duplicates Z: 21 24.869 2.139 0.764 0.407 1.000 0.600 CA 1.625 21 residues pruned to eliminate duplicates Z: 11 14.317 1.853 0.812 0.479 1.000 0.800 CB 1.377 11 residues pruned to eliminate duplicates Z: 23 32.959 2.254 0.998 0.576 0.909 0.636 CA 1.595 23 residues pruned to eliminate duplicates Z: 7 6.522 1.620 0.878 0.622 0.667 0.667 CB 1.170 7 residues pruned to eliminate duplicates Z: 12 9.481 1.795 0.555 0.371 0.909 0.455 CA 1.294 12 residues pruned to eliminate duplicates Z: 14 15.475 1.972 0.745 0.442 0.923 0.692 CB 1.435 14 residues pruned to eliminate duplicates Z: 12 14.063 1.772 0.973 0.519 1.000 0.636 CB 1.190 11 residues pruned to eliminate duplicates Z: 6 2.616 1.594 0.165 0.547 0.800 0.600 CB 0.751 Z: 7 4.242 1.400 0.218 0.446 1.000 0.667 N 1.073 6 residues pruned to eliminate duplicates 6 1.996 1.314 0.551 0.346 0.800 0.600 CB 0.647 ? Z: 26 27.641 2.060 0.814 0.568 0.880 0.560 CA 1.575 34 residues pruned to eliminate duplicates Z: 6 3.556 1.457 0.208 0.509 1.000 0.600 CA 0.896 Z: 7 10.333 2.218 -0.069 0.738 1.000 0.833 CB 1.650 7 residues pruned to eliminate duplicates Z: 7 8.930 1.604 1.089 0.673 0.833 0.500 C 1.113 7 residues pruned to eliminate duplicates Z: 17 30.545 2.327 0.841 0.696 0.938 0.812 CA 1.590 17 residues pruned to eliminate duplicates Z: 7 2.217 1.555 0.276 0.247 0.667 0.333 CB 0.916 Z: 17 11.449 1.947 0.460 0.312 0.812 0.500 N 1.526 17 residues pruned to eliminate duplicates Z: 15 23.928 2.065 1.088 0.488 0.929 0.786 CA 1.617 14 residues pruned to eliminate duplicates Z: 6 5.738 1.883 0.832 0.676 0.600 0.400 CA 1.055 6 residues pruned to eliminate duplicates Z: 8 6.851 1.791 0.769 0.388 0.857 0.571 CB 1.074 8 residues pruned to eliminate duplicates Z: 6 2.385 1.510 0.623 0.333 0.600 0.400 N 0.871 7 residues pruned to eliminate duplicates Z: 34 33.593 2.047 0.945 0.601 0.939 0.485 CB 1.419 34 residues pruned to eliminate duplicates Z: 13 13.481 1.947 0.551 0.480 0.917 0.833 CA 1.435 13 residues pruned to eliminate duplicates Z: 39 44.540 2.305 1.041 0.520 0.921 0.500 CB 1.634 39 residues pruned to eliminate duplicates Z: 31 23.070 2.083 0.791 0.392 0.867 0.467 CB 1.461 31 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 18 13.500 2.118 0.781 0.318 0.765 0.529 CB 1.387 18 residues pruned to eliminate duplicates Z: 28 18.208 2.029 0.655 0.479 0.778 0.481 CB 1.370 28 residues pruned to eliminate duplicates Z: 30 19.535 2.085 0.704 0.471 0.793 0.552 CB 1.326 32 residues pruned to eliminate duplicates Z: 7 5.760 1.969 1.029 0.445 0.500 0.167 CA 1.245 7 residues pruned to eliminate duplicates Z: 28 19.346 2.125 0.788 0.381 0.778 0.370 CB 1.431 28 residues pruned to eliminate duplicates Z: 29 16.475 2.118 0.628 0.349 0.786 0.393 CB 1.354 29 residues pruned to eliminate duplicates Z: 32 18.946 2.140 0.620 0.402 0.806 0.516 CB 1.350 32 residues pruned to eliminate duplicates Z: 19 15.995 2.201 0.789 0.302 0.778 0.333 CB 1.534 19 residues pruned to eliminate duplicates Z: 29 15.244 2.061 0.462 0.415 0.821 0.464 CB 1.272 29 residues pruned to eliminate duplicates Z: 38 19.880 2.060 0.845 0.429 0.757 0.459 CB 1.223 38 residues pruned to eliminate duplicates Z: 26 16.836 2.104 0.753 0.428 0.760 0.440 CB 1.295 26 residues pruned to eliminate duplicates Z: 24 16.573 2.074 0.421 0.532 0.826 0.478 CB 1.376 24 residues pruned to eliminate duplicates Z: 28 19.830 2.126 0.680 0.392 0.852 0.519 CB 1.406 28 residues pruned to eliminate duplicates Z: 16 9.293 1.924 0.380 0.467 0.733 0.400 CB 1.274 16 residues pruned to eliminate duplicates Z: 37 21.759 1.996 0.662 0.418 0.917 0.472 CB 1.299 37 residues pruned to eliminate duplicates Z: 13 12.032 2.045 0.296 0.535 1.000 0.417 CB 1.265 13 residues pruned to eliminate duplicates Z: 17 11.013 1.834 0.549 0.526 0.812 0.500 CB 1.164 17 residues pruned to eliminate duplicates Z: 20 14.499 1.931 0.666 0.442 0.895 0.421 CB 1.227 20 residues pruned to eliminate duplicates Z: 26 23.727 2.029 0.760 0.427 1.000 0.480 CB 1.433 26 residues pruned to eliminate duplicates Z: 32 15.095 1.843 0.722 0.347 0.774 0.419 CB 1.303 32 residues pruned to eliminate duplicates Z: 20 13.279 1.873 0.509 0.566 0.895 0.632 CB 1.130 20 residues pruned to eliminate duplicates Z: 36 22.534 2.018 0.642 0.464 0.914 0.629 CB 1.304 36 residues pruned to eliminate duplicates Z: 21 20.203 2.021 0.771 0.526 0.900 0.500 CB 1.368 21 residues pruned to eliminate duplicates Z: 19 9.793 1.924 0.646 0.352 0.778 0.611 CB 1.099 19 residues pruned to eliminate duplicates Z: 8 4.541 1.717 0.427 0.464 0.714 0.571 CB 1.018 8 residues pruned to eliminate duplicates Z: 8 9.455 1.720 0.835 0.511 0.857 0.571 CB 1.306 8 residues pruned to eliminate duplicates Z: 37 19.802 1.984 0.629 0.341 0.833 0.500 CB 1.457 37 residues pruned to eliminate duplicates Z: 22 17.132 1.995 0.742 0.408 0.857 0.619 CB 1.382 22 residues pruned to eliminate duplicates Z: 17 11.463 2.047 0.726 0.186 0.875 0.375 CB 1.351 17 residues pruned to eliminate duplicates Z: 15 16.695 2.104 0.799 0.400 0.929 0.786 CB 1.411 15 residues pruned to eliminate duplicates Z: 12 15.877 2.243 0.598 0.304 1.000 0.727 CB 1.662 12 residues pruned to eliminate duplicates Z: 37 23.476 2.014 0.783 0.429 0.889 0.556 CB 1.319 37 residues pruned to eliminate duplicates Z: 14 17.683 2.100 0.956 0.369 0.923 0.615 CB 1.488 14 residues pruned to eliminate duplicates Z: 14 20.108 2.183 0.849 0.404 1.000 0.769 CB 1.528 14 residues pruned to eliminate duplicates Z: 21 18.736 1.965 0.833 0.357 0.950 0.550 CB 1.428 21 residues pruned to eliminate duplicates Z: 14 21.618 2.186 0.918 0.485 1.000 0.846 CB 1.452 14 residues pruned to eliminate duplicates Z: 14 21.281 2.162 1.109 0.465 0.923 0.692 CB 1.453 14 residues pruned to eliminate duplicates Z: 37 29.877 2.081 0.968 0.430 0.889 0.667 CB 1.470 37 residues pruned to eliminate duplicates Z: 22 21.437 2.027 1.040 0.425 0.905 0.571 CB 1.351 22 residues pruned to eliminate duplicates Z: 14 20.158 2.095 1.086 0.498 1.000 0.692 CB 1.282 14 residues pruned to eliminate duplicates Z: 55 41.285 2.139 0.821 0.504 0.907 0.648 CA 1.583 55 residues pruned to eliminate duplicates Z: 32 30.442 2.112 0.947 0.413 0.871 0.484 CB 1.672 32 residues pruned to eliminate duplicates Z: 63 45.998 2.188 0.947 0.480 0.903 0.629 CB 1.549 63 residues pruned to eliminate duplicates Z: 73 49.398 2.173 0.985 0.499 0.903 0.514 CB 1.497 73 residues pruned to eliminate duplicates Z: 14 15.620 2.103 0.465 0.445 1.000 0.385 CB 1.488 14 residues pruned to eliminate duplicates Z: 12 15.205 2.197 0.558 0.446 0.818 0.364 CA 1.730 12 residues pruned to eliminate duplicates Z: 14 10.983 2.138 0.645 0.388 0.692 0.308 CB 1.408 14 residues pruned to eliminate duplicates Z: 20 15.686 2.205 0.628 0.364 0.789 0.368 CB 1.471 20 residues pruned to eliminate duplicates Z: 16 12.215 2.051 0.561 0.320 0.800 0.467 CA 1.502 16 residues pruned to eliminate duplicates Z: 19 11.103 1.963 0.488 0.350 0.833 0.333 CB 1.265 19 residues pruned to eliminate duplicates Z: 41 33.663 2.252 0.776 0.493 0.850 0.500 CB 1.576 41 residues pruned to eliminate duplicates Z: 14 10.462 2.135 0.547 0.358 0.692 0.308 CA 1.478 23 residues pruned to eliminate duplicates Z: 40 38.027 2.287 0.941 0.502 0.846 0.436 CB 1.619 40 residues pruned to eliminate duplicates Z: 13 15.407 2.246 0.611 0.391 0.833 0.333 CB 1.657 13 residues pruned to eliminate duplicates Z: 13 17.969 2.263 0.798 0.374 0.917 0.333 CB 1.591 13 residues pruned to eliminate duplicates Z: 27 40.324 2.304 1.045 0.603 0.923 0.692 CB 1.649 27 residues pruned to eliminate duplicates Z: 25 41.988 2.338 0.964 0.644 0.958 0.625 CA 1.702 25 residues pruned to eliminate duplicates Z: 42 31.649 2.199 0.850 0.478 0.878 0.537 CB 1.415 42 residues pruned to eliminate duplicates Z: 27 33.800 2.279 0.880 0.615 0.846 0.692 CB 1.640 27 residues pruned to eliminate duplicates Z: 42 33.448 2.271 0.801 0.486 0.829 0.488 CB 1.562 42 residues pruned to eliminate duplicates Z: 39 31.761 2.147 0.995 0.470 0.868 0.447 CB 1.427 39 residues pruned to eliminate duplicates Z: 29 34.338 2.219 1.032 0.535 0.857 0.500 CB 1.622 29 residues pruned to eliminate duplicates Z: 39 39.613 2.318 0.840 0.501 0.895 0.526 CA 1.682 39 residues pruned to eliminate duplicates Z: 13 20.704 2.071 1.269 0.459 0.833 0.667 CB 1.592 13 residues pruned to eliminate duplicates Z: 26 21.794 2.157 0.900 0.376 0.840 0.440 CB 1.445 26 residues pruned to eliminate duplicates Z: 40 40.060 2.314 0.817 0.507 0.897 0.564 CB 1.688 40 residues pruned to eliminate duplicates Z: 40 41.148 2.296 0.825 0.515 0.923 0.538 CB 1.677 40 residues pruned to eliminate duplicates Z: 26 42.532 2.314 0.994 0.652 0.960 0.720 CA 1.667 26 residues pruned to eliminate duplicates Z: 28 39.260 2.294 0.995 0.579 0.926 0.630 CB 1.652 28 residues pruned to eliminate duplicates Z: 28 38.489 2.268 0.944 0.585 0.926 0.593 CA 1.673 28 residues pruned to eliminate duplicates Z: 40 40.358 2.280 1.031 0.509 0.846 0.538 CB 1.634 40 residues pruned to eliminate duplicates Z: 40 42.683 2.276 1.002 0.531 0.897 0.615 CB 1.621 40 residues pruned to eliminate duplicates Z: 41 35.241 2.264 0.806 0.488 0.875 0.525 CB 1.576 41 residues pruned to eliminate duplicates Z: 40 38.911 2.280 0.967 0.515 0.846 0.590 CB 1.618 40 residues pruned to eliminate duplicates Z: 27 42.690 2.286 1.108 0.609 0.923 0.538 CA 1.697 27 residues pruned to eliminate duplicates Z: 27 44.284 2.317 1.147 0.604 0.923 0.615 CB 1.714 27 residues pruned to eliminate duplicates Z: 40 40.175 2.268 0.931 0.509 0.923 0.538 CB 1.578 40 residues pruned to eliminate duplicates Z: 40 40.980 2.261 0.990 0.507 0.897 0.513 CB 1.614 40 residues pruned to eliminate duplicates Z: 27 47.181 2.289 1.107 0.630 0.962 0.615 CB 1.765 27 residues pruned to eliminate duplicates Z: 43 42.796 2.196 0.970 0.525 0.905 0.643 CB 1.646 43 residues pruned to eliminate duplicates Z: 55 46.262 2.243 1.022 0.488 0.889 0.481 CB 1.581 55 residues pruned to eliminate duplicates Z: 8 5.029 1.767 0.263 0.478 0.857 0.286 CA 1.017 8 residues pruned to eliminate duplicates Z: 54 45.259 2.242 1.058 0.488 0.887 0.509 CB 1.537 54 residues pruned to eliminate duplicates Z: 34 23.242 2.008 0.749 0.396 0.939 0.667 CB 1.368 66 residues pruned to eliminate duplicates Z: 6 4.514 1.536 1.127 0.315 1.000 0.400 CB 0.758 6 residues pruned to eliminate duplicates Z: 17 19.179 2.090 0.763 0.491 0.938 0.750 CB 1.401 17 residues pruned to eliminate duplicates Z: 19 16.929 2.036 0.838 0.418 0.778 0.611 CA 1.493 19 residues pruned to eliminate duplicates Z: 17 19.412 2.036 0.774 0.439 0.938 0.625 CB 1.527 17 residues pruned to eliminate duplicates Z: 54 46.091 2.255 0.900 0.510 0.906 0.642 CB 1.615 54 residues pruned to eliminate duplicates Z: 16 23.048 2.164 0.796 0.507 0.933 0.800 CB 1.629 16 residues pruned to eliminate duplicates Z: 18 20.660 2.015 0.839 0.458 0.941 0.765 CA 1.501 18 residues pruned to eliminate duplicates Z: 18 18.172 2.003 0.643 0.474 1.000 0.765 CB 1.375 18 residues pruned to eliminate duplicates Z: 41 36.366 2.267 0.728 0.454 0.900 0.525 CB 1.709 41 residues pruned to eliminate duplicates Z: 41 32.201 2.293 0.739 0.427 0.850 0.525 CB 1.622 41 residues pruned to eliminate duplicates Z: 41 36.978 2.300 0.834 0.435 0.900 0.500 CB 1.646 41 residues pruned to eliminate duplicates Z: 40 35.272 2.301 0.842 0.444 0.872 0.590 CB 1.619 40 residues pruned to eliminate duplicates Z: 41 29.479 2.277 0.647 0.423 0.825 0.475 CB 1.633 41 residues pruned to eliminate duplicates Z: 42 32.238 2.229 0.721 0.412 0.902 0.512 CB 1.595 42 residues pruned to eliminate duplicates Z: 42 35.161 2.227 0.749 0.388 0.976 0.463 CB 1.627 42 residues pruned to eliminate duplicates Z: 42 36.800 2.243 0.863 0.366 1.000 0.512 CB 1.588 42 residues pruned to eliminate duplicates Z: 41 33.672 2.286 0.712 0.386 0.925 0.500 CB 1.659 41 residues pruned to eliminate duplicates Z: 41 29.373 2.275 0.639 0.375 0.875 0.500 CB 1.628 41 residues pruned to eliminate duplicates Z: 41 32.799 2.291 0.741 0.380 0.900 0.550 CB 1.641 41 residues pruned to eliminate duplicates Z: 41 32.590 2.290 0.758 0.389 0.900 0.575 CB 1.599 41 residues pruned to eliminate duplicates Z: 27 33.438 2.243 0.813 0.474 0.962 0.577 CB 1.722 27 residues pruned to eliminate duplicates Z: 41 33.425 2.297 0.831 0.379 0.850 0.575 CB 1.681 41 residues pruned to eliminate duplicates Z: 41 30.300 2.208 0.760 0.376 0.925 0.475 CB 1.522 41 residues pruned to eliminate duplicates Z: 33 32.406 2.308 0.744 0.369 1.000 0.562 CB 1.638 33 residues pruned to eliminate duplicates Z: 43 34.789 2.197 0.800 0.424 0.952 0.524 CB 1.542 43 residues pruned to eliminate duplicates Z: 40 34.099 2.297 0.777 0.407 0.897 0.615 CB 1.643 41 residues pruned to eliminate duplicates Z: 9 12.816 2.221 0.453 0.618 1.000 0.375 CA 1.257 9 residues pruned to eliminate duplicates Z: 40 37.355 2.318 0.867 0.387 0.949 0.538 CB 1.643 40 residues pruned to eliminate duplicates Z: 44 30.274 2.149 0.854 0.354 0.884 0.442 CB 1.535 44 residues pruned to eliminate duplicates Z: 42 34.650 2.269 0.920 0.396 0.854 0.561 CB 1.624 42 residues pruned to eliminate duplicates Z: 40 34.669 2.304 0.817 0.400 0.872 0.590 CB 1.690 40 residues pruned to eliminate duplicates Z: 32 35.377 2.359 0.872 0.436 0.903 0.645 CB 1.701 31 residues pruned to eliminate duplicates Z: 8 3.763 1.525 0.189 0.384 0.857 0.429 N 1.036 8 residues pruned to eliminate duplicates Z: 42 35.290 2.248 0.718 0.421 0.951 0.537 CB 1.628 42 residues pruned to eliminate duplicates Z: 33 34.539 2.311 0.762 0.432 0.969 0.469 CB 1.662 33 residues pruned to eliminate duplicates Z: 43 29.898 2.212 0.768 0.385 0.857 0.548 CB 1.555 43 residues pruned to eliminate duplicates Z: 42 31.661 2.240 0.719 0.407 0.878 0.488 CB 1.614 42 residues pruned to eliminate duplicates Z: 41 36.383 2.295 0.783 0.412 0.925 0.550 CB 1.666 41 residues pruned to eliminate duplicates Z: 40 36.720 2.301 0.712 0.405 0.974 0.564 CB 1.692 40 residues pruned to eliminate duplicates Z: 40 34.943 2.285 0.825 0.404 0.897 0.487 CB 1.654 41 residues pruned to eliminate duplicates Z: 7 5.656 1.512 0.611 0.419 0.833 0.333 C 1.239 7 residues pruned to eliminate duplicates Z: 42 34.339 2.219 0.760 0.416 0.951 0.488 CB 1.575 42 residues pruned to eliminate duplicates Z: 17 13.489 1.908 0.765 0.365 0.875 0.312 CA 1.323 17 residues pruned to eliminate duplicates Z: 41 37.899 2.260 0.808 0.438 0.950 0.500 CB 1.646 41 residues pruned to eliminate duplicates Z: 41 38.930 2.275 0.788 0.451 1.000 0.525 CB 1.591 41 residues pruned to eliminate duplicates Z: 40 38.542 2.297 0.825 0.422 1.000 0.564 CB 1.597 40 residues pruned to eliminate duplicates 115 residues left after pruning, divided into chains as follows: A: 4 B: 103 C: 8 CC for partial structure against native data = 35.40 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.461, Connect. = 0.737 for dens.mod. cycle 1 = 0.300, Contrast = 0.543, Connect. = 0.767 for dens.mod. cycle 2 = 0.300, Contrast = 0.656, Connect. = 0.798 for dens.mod. cycle 3 = 0.300, Contrast = 0.674, Connect. = 0.803 for dens.mod. cycle 4 = 0.300, Contrast = 0.689, Connect. = 0.806 for dens.mod. cycle 5 = 0.300, Contrast = 0.695, Connect. = 0.808 for dens.mod. cycle 6 = 0.300, Contrast = 0.700, Connect. = 0.810 for dens.mod. cycle 7 = 0.300, Contrast = 0.702, Connect. = 0.811 for dens.mod. cycle 8 = 0.300, Contrast = 0.704, Connect. = 0.812 for dens.mod. cycle 9 = 0.300, Contrast = 0.705, Connect. = 0.812 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 964 peaks > 0.5 sigma used to seed fragment search Space for about 200 unique residues taking solvent into account 205 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 17.621 2.319 0.589 0.421 0.917 0.417 CB 1.635 B: 41 40.852 2.293 0.932 0.523 0.875 0.575 CB 1.628 14 residues pruned to eliminate duplicates C: 25 36.871 2.405 0.846 0.488 1.000 0.625 CB 1.716 D: 40 37.592 2.232 0.933 0.543 0.872 0.513 CB 1.535 40 residues pruned to eliminate duplicates E: 10 11.809 2.110 1.314 0.372 0.667 0.444 CB 1.387 F: 11 15.275 2.163 0.634 0.429 0.900 0.600 CA 1.636 11 residues pruned to eliminate duplicates G: 7 16.352 2.375 0.784 0.809 0.833 0.167 CA 1.444 7 residues pruned to eliminate duplicates H: 14 25.023 2.242 0.818 0.835 0.923 0.692 CA 1.381 14 residues pruned to eliminate duplicates I: 43 32.132 2.206 0.773 0.385 0.929 0.476 CB 1.542 27 residues pruned to eliminate duplicates J: 14 13.438 2.213 0.642 0.333 0.846 0.385 CA 1.455 14 residues pruned to eliminate duplicates K: 39 44.743 2.343 0.985 0.531 0.895 0.553 CB 1.693 40 residues pruned to eliminate duplicates L: 8 10.222 2.026 0.296 0.861 0.857 0.571 CA 1.261 8 residues pruned to eliminate duplicates M: 41 31.043 2.249 0.693 0.413 0.900 0.475 CB 1.570 41 residues pruned to eliminate duplicates N: 13 44.550 2.397 1.529 0.920 0.917 0.333 CA 1.630 15 residues pruned to eliminate duplicates O: 41 32.251 2.249 0.689 0.421 0.900 0.475 CB 1.620 41 residues pruned to eliminate duplicates P: 12 31.305 2.134 1.014 0.907 1.000 0.818 CA 1.561 12 residues pruned to eliminate duplicates Q: 15 37.137 2.159 1.472 0.908 1.000 0.643 CB 1.320 15 residues pruned to eliminate duplicates R: 28 29.774 2.153 1.008 0.501 0.889 0.556 CB 1.490 28 residues pruned to eliminate duplicates S: 40 28.891 2.212 0.774 0.404 0.872 0.436 CB 1.496 40 residues pruned to eliminate duplicates T: 14 31.316 2.290 1.065 0.831 1.000 0.538 CA 1.380 14 residues pruned to eliminate duplicates U: 14 40.002 2.284 1.376 0.914 1.000 0.615 CB 1.446 14 residues pruned to eliminate duplicates V: 41 36.333 2.279 0.816 0.447 0.950 0.550 CB 1.542 41 residues pruned to eliminate duplicates W: 15 19.099 2.042 1.003 0.492 0.929 0.786 CB 1.355 X: 42 30.794 2.240 0.722 0.414 0.854 0.537 CB 1.598 42 residues pruned to eliminate duplicates Y: 41 31.239 2.269 0.653 0.412 0.925 0.575 CB 1.561 41 residues pruned to eliminate duplicates Z: 14 31.139 2.289 1.109 0.826 0.923 0.615 CA 1.463 14 residues pruned to eliminate duplicates Z: 11 36.436 2.435 1.179 0.926 1.000 0.500 CA 1.523 11 residues pruned to eliminate duplicates Z: 9 9.084 2.059 0.463 0.795 0.750 0.500 CA 1.097 9 residues pruned to eliminate duplicates Z: 10 2.845 1.742 0.237 0.228 0.556 0.444 CA 1.088 10 residues pruned to eliminate duplicates Z: 25 43.252 2.338 1.144 0.668 0.917 0.667 CA 1.645 25 residues pruned to eliminate duplicates Z: 48 53.649 2.318 0.993 0.555 0.957 0.681 CA 1.677 81 residues pruned to eliminate duplicates Z: 16 11.037 2.006 0.589 0.365 0.800 0.667 CB 1.292 Z: 38 32.490 2.103 1.048 0.507 0.865 0.595 CB 1.424 32 residues pruned to eliminate duplicates Z: 25 13.658 1.951 0.799 0.286 0.750 0.375 CB 1.348 10 residues pruned to eliminate duplicates Z: 6 15.625 2.121 0.707 0.729 1.000 0.800 CB 1.571 Z: 7 4.786 1.773 0.854 0.545 0.833 0.500 CB 0.683 7 residues pruned to eliminate duplicates Z: 14 27.988 2.262 0.743 0.867 1.000 0.769 CA 1.440 14 residues pruned to eliminate duplicates Z: 33 30.826 2.315 0.726 0.390 0.938 0.625 CB 1.635 58 residues pruned to eliminate duplicates Z: 32 26.007 2.353 0.576 0.419 0.871 0.484 CB 1.573 32 residues pruned to eliminate duplicates Z: 9 10.098 1.928 0.441 0.667 0.875 0.250 CB 1.259 7 residues pruned to eliminate duplicates Z: 21 14.997 2.105 0.843 0.399 0.800 0.500 CB 1.203 Z: 24 26.882 2.235 0.969 0.521 0.826 0.565 CA 1.510 24 residues pruned to eliminate duplicates Z: 19 17.205 1.966 0.742 0.420 0.889 0.500 CB 1.448 19 residues pruned to eliminate duplicates Z: 15 18.751 2.032 0.801 0.515 0.929 0.786 CB 1.453 16 residues pruned to eliminate duplicates Z: 12 16.105 2.238 0.586 0.466 0.909 0.364 CB 1.558 13 residues pruned to eliminate duplicates Z: 13 42.837 2.352 1.318 0.917 1.000 0.750 CA 1.600 13 residues pruned to eliminate duplicates Z: 44 39.254 2.218 0.982 0.521 0.884 0.651 CB 1.510 44 residues pruned to eliminate duplicates Z: 6 5.626 2.106 0.288 0.606 0.600 0.400 CA 1.398 6 residues pruned to eliminate duplicates Z: 9 13.831 2.166 0.729 0.459 0.875 0.750 CA 1.556 9 residues pruned to eliminate duplicates Z: 18 17.672 2.228 0.536 0.362 0.941 0.588 CB 1.544 18 residues pruned to eliminate duplicates Z: 17 22.650 2.051 0.749 0.508 0.938 0.688 CB 1.670 17 residues pruned to eliminate duplicates Z: 14 22.762 2.078 1.142 0.495 0.923 0.769 CB 1.544 14 residues pruned to eliminate duplicates Z: 14 19.396 2.090 1.027 0.493 1.000 0.846 CB 1.278 14 residues pruned to eliminate duplicates Z: 36 27.657 2.077 0.954 0.463 0.886 0.771 CB 1.350 36 residues pruned to eliminate duplicates Z: 13 18.629 2.173 0.733 0.449 1.000 0.833 CB 1.505 12 residues pruned to eliminate duplicates Z: 12 20.942 2.279 0.792 0.461 1.000 0.818 CB 1.609 12 residues pruned to eliminate duplicates Z: 42 28.655 2.228 0.645 0.417 0.878 0.585 CB 1.516 42 residues pruned to eliminate duplicates Z: 53 40.836 2.232 0.871 0.507 0.865 0.538 CB 1.556 56 residues pruned to eliminate duplicates Z: 38 30.491 1.982 0.789 0.519 0.946 0.568 CA 1.468 14 residues pruned to eliminate duplicates Z: 15 15.441 2.038 0.784 0.458 0.929 0.786 CB 1.277 15 residues pruned to eliminate duplicates Z: 40 36.389 2.289 0.830 0.440 0.923 0.590 CB 1.603 40 residues pruned to eliminate duplicates Z: 14 20.689 2.074 0.975 0.430 1.000 0.692 CB 1.507 14 residues pruned to eliminate duplicates Z: 11 5.036 1.871 0.534 0.381 0.800 0.500 CB 0.787 11 residues pruned to eliminate duplicates Z: 7 9.778 2.314 0.238 0.833 0.667 0.667 CA 1.568 7 residues pruned to eliminate duplicates Z: 25 11.836 1.893 0.629 0.302 0.750 0.333 CB 1.303 Z: 61 35.226 2.242 0.722 0.412 0.867 0.583 CB 1.490 81 residues pruned to eliminate duplicates Z: 17 16.766 2.006 0.742 0.479 0.875 0.688 CB 1.399 17 residues pruned to eliminate duplicates Z: 8 12.665 2.016 0.549 0.793 1.000 0.714 CB 1.185 7 residues pruned to eliminate duplicates Z: 11 14.699 2.151 0.709 0.476 0.900 0.600 CA 1.439 Z: 41 33.987 2.291 0.735 0.418 0.900 0.550 CB 1.636 42 residues pruned to eliminate duplicates Z: 13 25.842 2.274 0.598 0.903 1.000 1.000 CA 1.463 13 residues pruned to eliminate duplicates Z: 42 34.649 2.233 0.733 0.443 0.951 0.488 CB 1.559 66 residues pruned to eliminate duplicates Z: 21 20.019 2.118 0.828 0.429 0.800 0.650 CB 1.556 21 residues pruned to eliminate duplicates Z: 8 5.209 1.865 -0.135 0.522 0.857 0.571 CB 1.394 Z: 52 32.166 2.164 0.749 0.422 0.824 0.549 CB 1.567 51 residues pruned to eliminate duplicates Z: 22 15.219 2.016 0.548 0.367 0.905 0.714 CB 1.357 22 residues pruned to eliminate duplicates Z: 34 15.627 2.030 0.834 0.252 0.727 0.364 CB 1.337 34 residues pruned to eliminate duplicates Z: 15 17.001 1.920 0.984 0.435 0.857 0.786 CB 1.489 14 residues pruned to eliminate duplicates Z: 40 33.725 2.289 0.771 0.379 0.949 0.462 CB 1.598 40 residues pruned to eliminate duplicates Z: 7 5.782 1.658 0.597 0.520 0.833 0.833 CB 1.049 Z: 40 33.976 2.294 0.683 0.431 0.923 0.538 CB 1.641 40 residues pruned to eliminate duplicates Z: 6 4.691 1.720 0.252 0.516 0.800 0.600 CA 1.199 6 residues pruned to eliminate duplicates Z: 45 40.588 2.178 0.905 0.568 0.909 0.636 CB 1.519 45 residues pruned to eliminate duplicates Z: 40 36.633 2.279 0.842 0.426 0.949 0.538 CB 1.590 40 residues pruned to eliminate duplicates Z: 8 13.174 2.079 0.635 0.782 0.857 0.571 CA 1.333 8 residues pruned to eliminate duplicates Z: 9 7.816 1.860 0.353 0.548 1.000 0.625 CA 1.047 9 residues pruned to eliminate duplicates Z: 6 5.082 1.753 -0.014 0.512 1.000 0.600 CB 1.300 Z: 10 11.146 1.997 0.922 0.427 0.889 0.667 CB 1.175 10 residues pruned to eliminate duplicates Z: 10 15.330 2.039 0.617 0.538 0.889 0.778 C 1.680 10 residues pruned to eliminate duplicates Z: 10 7.553 1.795 0.879 0.287 0.889 0.667 CB 1.068 10 residues pruned to eliminate duplicates Z: 12 8.767 2.051 0.545 0.300 0.727 0.455 CA 1.434 Z: 26 36.009 2.249 0.737 0.686 0.920 0.760 CA 1.690 26 residues pruned to eliminate duplicates Z: 39 34.781 2.291 0.788 0.425 0.921 0.579 CB 1.617 39 residues pruned to eliminate duplicates Z: 15 10.063 1.983 0.749 0.291 0.857 0.500 CB 1.144 15 residues pruned to eliminate duplicates Z: 16 8.230 1.796 0.664 0.239 0.733 0.467 CA 1.313 16 residues pruned to eliminate duplicates Z: 26 43.066 2.302 1.004 0.680 1.000 0.880 CA 1.582 26 residues pruned to eliminate duplicates Z: 11 11.928 2.158 0.614 0.405 0.900 0.400 CB 1.330 11 residues pruned to eliminate duplicates Z: 14 12.972 2.088 0.986 0.351 0.769 0.538 CB 1.324 Z: 9 12.849 2.082 0.767 0.519 0.875 0.750 CA 1.384 9 residues pruned to eliminate duplicates Z: 28 35.020 2.331 0.844 0.445 0.963 0.704 CB 1.723 28 residues pruned to eliminate duplicates Z: 48 29.255 2.179 0.873 0.352 0.851 0.553 CB 1.441 55 residues pruned to eliminate duplicates Z: 32 33.032 2.175 0.911 0.539 0.935 0.581 CB 1.469 32 residues pruned to eliminate duplicates Z: 16 25.708 2.010 1.082 0.515 1.000 0.667 CB 1.562 16 residues pruned to eliminate duplicates Z: 6 2.900 1.454 0.007 0.449 0.800 0.400 N 1.167 Z: 13 11.057 1.777 0.429 0.522 0.917 0.583 CB 1.342 13 residues pruned to eliminate duplicates Z: 12 21.299 2.262 0.746 0.859 0.909 0.818 CA 1.315 12 residues pruned to eliminate duplicates Z: 13 8.077 1.935 0.377 0.270 0.833 0.500 CB 1.365 13 residues pruned to eliminate duplicates Z: 6 4.847 1.704 0.330 0.624 0.800 0.400 CB 1.064 Z: 9 12.447 1.907 0.727 0.509 0.875 0.750 CA 1.513 9 residues pruned to eliminate duplicates Z: 18 7.963 1.828 0.545 0.333 0.765 0.588 CB 1.073 17 residues pruned to eliminate duplicates Z: 26 39.659 2.280 0.947 0.666 0.880 0.640 CA 1.741 26 residues pruned to eliminate duplicates Z: 9 9.630 1.920 0.690 0.539 1.000 0.625 CB 1.011 9 residues pruned to eliminate duplicates 7 1.747 1.475 0.145 0.136 0.667 0.333 CB 0.996 ? Z: 10 3.489 1.510 0.489 0.372 0.667 0.222 CB 0.890 Z: 40 46.378 2.271 1.021 0.603 0.923 0.564 CB 1.589 40 residues pruned to eliminate duplicates Z: 6 4.118 1.540 0.908 0.494 0.600 0.400 CA 1.051 Z: 8 11.313 2.031 0.320 0.804 1.000 0.857 CB 1.224 8 residues pruned to eliminate duplicates Z: 18 13.754 2.036 0.604 0.285 0.941 0.294 CB 1.383 6 residues pruned to eliminate duplicates Z: 13 10.175 2.030 0.343 0.340 0.917 0.583 CA 1.398 13 residues pruned to eliminate duplicates Z: 22 16.984 2.034 0.965 0.354 0.762 0.381 CB 1.424 11 residues pruned to eliminate duplicates 6 1.697 1.462 -0.132 0.414 0.800 0.600 CB 0.818 ? Z: 7 8.952 1.792 0.327 0.849 1.000 0.833 CB 1.139 7 residues pruned to eliminate duplicates Z: 19 11.000 1.873 0.710 0.312 0.778 0.333 CB 1.282 19 residues pruned to eliminate duplicates Z: 14 13.701 2.071 0.609 0.243 0.923 0.692 CB 1.663 14 residues pruned to eliminate duplicates Z: 6 2.275 1.279 0.568 0.310 0.600 0.400 N 1.044 Z: 13 10.234 1.846 0.616 0.428 0.833 0.833 CB 1.281 13 residues pruned to eliminate duplicates Z: 42 29.976 2.197 0.733 0.406 0.902 0.537 CB 1.503 42 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 3.070 1.722 0.062 0.476 0.571 0.571 CB 1.137 8 residues pruned to eliminate duplicates Z: 6 2.283 1.541 0.379 0.304 0.600 0.400 N 0.996 Z: 6 5.263 1.583 1.155 0.282 0.800 0.600 CB 1.102 6 residues pruned to eliminate duplicates Z: 42 29.855 2.241 0.766 0.378 0.878 0.512 CB 1.527 60 residues pruned to eliminate duplicates Z: 41 30.281 2.290 0.609 0.383 0.925 0.475 CB 1.592 41 residues pruned to eliminate duplicates Z: 31 32.425 2.401 0.767 0.444 0.867 0.633 CB 1.705 31 residues pruned to eliminate duplicates Z: 15 23.139 2.400 0.716 0.407 1.000 0.786 CB 1.655 15 residues pruned to eliminate duplicates Z: 41 33.876 2.276 0.761 0.398 0.950 0.525 CB 1.568 41 residues pruned to eliminate duplicates Z: 41 33.770 2.294 0.710 0.393 0.950 0.525 CB 1.605 41 residues pruned to eliminate duplicates Z: 42 30.609 2.262 0.678 0.386 0.902 0.488 CB 1.576 42 residues pruned to eliminate duplicates Z: 43 32.382 2.214 0.807 0.363 0.929 0.548 CB 1.558 43 residues pruned to eliminate duplicates Z: 42 30.310 2.162 0.763 0.414 0.902 0.512 CB 1.505 65 residues pruned to eliminate duplicates Z: 33 28.438 2.207 0.836 0.401 0.906 0.500 CB 1.520 33 residues pruned to eliminate duplicates Z: 40 36.249 2.313 0.841 0.366 0.974 0.462 CB 1.616 40 residues pruned to eliminate duplicates Z: 28 31.129 2.264 0.893 0.416 1.000 0.593 CB 1.526 28 residues pruned to eliminate duplicates Z: 41 32.553 2.291 0.797 0.369 0.900 0.500 CB 1.597 41 residues pruned to eliminate duplicates Z: 32 34.118 2.351 0.892 0.374 0.935 0.613 CB 1.685 32 residues pruned to eliminate duplicates Z: 32 31.413 2.283 0.770 0.414 0.935 0.581 CB 1.633 32 residues pruned to eliminate duplicates Z: 42 34.562 2.244 0.929 0.379 0.902 0.561 CB 1.571 42 residues pruned to eliminate duplicates Z: 42 33.300 2.259 0.714 0.371 0.951 0.512 CB 1.621 42 residues pruned to eliminate duplicates Z: 41 35.494 2.283 0.808 0.389 0.950 0.575 CB 1.610 41 residues pruned to eliminate duplicates Z: 41 36.321 2.281 0.802 0.401 0.950 0.550 CB 1.633 41 residues pruned to eliminate duplicates Z: 33 33.527 2.332 0.789 0.408 0.938 0.562 CB 1.668 33 residues pruned to eliminate duplicates Z: 43 34.240 2.204 0.805 0.385 0.976 0.571 CB 1.537 43 residues pruned to eliminate duplicates Z: 41 37.221 2.272 0.876 0.434 0.925 0.625 CB 1.598 41 residues pruned to eliminate duplicates Z: 22 31.319 2.406 0.771 0.499 0.952 0.619 CB 1.686 22 residues pruned to eliminate duplicates Z: 41 36.023 2.289 0.779 0.401 0.950 0.525 CB 1.634 41 residues pruned to eliminate duplicates Z: 42 30.063 2.261 0.724 0.374 0.878 0.512 CB 1.569 42 residues pruned to eliminate duplicates Z: 42 33.878 2.253 0.703 0.386 0.951 0.585 CB 1.637 42 residues pruned to eliminate duplicates Z: 34 31.194 2.205 0.810 0.416 0.939 0.545 CB 1.580 34 residues pruned to eliminate duplicates Z: 41 32.176 2.280 0.710 0.403 0.900 0.525 CB 1.605 41 residues pruned to eliminate duplicates Z: 42 34.076 2.255 0.765 0.423 0.902 0.512 CB 1.606 42 residues pruned to eliminate duplicates Z: 49 34.930 2.249 0.749 0.420 0.938 0.542 CB 1.486 49 residues pruned to eliminate duplicates Z: 46 38.079 2.331 0.700 0.430 0.956 0.556 CB 1.612 46 residues pruned to eliminate duplicates Z: 75 50.520 2.303 0.804 0.472 0.919 0.622 CB 1.584 75 residues pruned to eliminate duplicates Z: 64 40.739 2.284 0.696 0.485 0.857 0.508 CB 1.569 70 residues pruned to eliminate duplicates Z: 13 11.970 2.305 0.780 0.398 0.583 0.333 CB 1.607 Z: 6 5.872 1.671 1.038 0.328 0.800 0.400 CA 1.164 Z: 6 6.897 1.624 1.589 0.402 0.800 0.800 CB 1.017 6 residues pruned to eliminate duplicates Z: 26 45.029 2.342 1.102 0.641 0.960 0.680 CA 1.670 32 residues pruned to eliminate duplicates Z: 42 40.057 2.333 0.921 0.502 0.878 0.610 CB 1.586 55 residues pruned to eliminate duplicates Z: 25 45.511 2.357 0.893 0.698 1.000 0.750 CA 1.738 25 residues pruned to eliminate duplicates Z: 39 42.941 2.300 0.873 0.550 0.921 0.658 CB 1.672 39 residues pruned to eliminate duplicates Z: 41 42.168 2.294 0.979 0.514 0.925 0.475 CA 1.565 41 residues pruned to eliminate duplicates Z: 26 41.825 2.326 1.004 0.631 0.960 0.800 CA 1.653 26 residues pruned to eliminate duplicates Z: 37 31.353 2.141 0.913 0.519 0.861 0.583 CB 1.454 37 residues pruned to eliminate duplicates Z: 40 40.826 2.296 1.007 0.493 0.897 0.513 CB 1.592 40 residues pruned to eliminate duplicates Z: 45 37.030 2.262 1.033 0.461 0.795 0.477 CB 1.587 45 residues pruned to eliminate duplicates Z: 27 44.091 2.349 1.114 0.605 0.923 0.654 CB 1.708 27 residues pruned to eliminate duplicates Z: 26 49.885 2.388 1.266 0.636 0.960 0.720 CB 1.691 26 residues pruned to eliminate duplicates Z: 43 37.740 2.149 1.008 0.480 0.881 0.476 CB 1.563 43 residues pruned to eliminate duplicates Z: 54 47.334 2.275 1.010 0.489 0.887 0.585 CB 1.620 60 residues pruned to eliminate duplicates Z: 27 45.601 2.357 1.190 0.642 0.923 0.577 CB 1.644 27 residues pruned to eliminate duplicates Z: 42 38.273 2.247 0.953 0.488 0.878 0.463 CB 1.570 42 residues pruned to eliminate duplicates Z: 25 47.190 2.360 1.134 0.669 0.958 0.583 CA 1.706 25 residues pruned to eliminate duplicates Z: 59 41.771 2.246 0.881 0.464 0.879 0.517 CB 1.532 59 residues pruned to eliminate duplicates Z: 56 44.723 2.260 0.986 0.464 0.891 0.491 CB 1.564 56 residues pruned to eliminate duplicates Z: 54 50.640 2.280 1.037 0.509 0.925 0.472 CB 1.606 55 residues pruned to eliminate duplicates Z: 7 7.061 1.966 0.197 0.390 1.000 0.333 C 1.377 7 residues pruned to eliminate duplicates Z: 16 22.521 2.143 0.747 0.539 0.933 0.667 CB 1.601 16 residues pruned to eliminate duplicates Z: 18 23.003 2.074 0.900 0.463 0.941 0.647 CB 1.562 18 residues pruned to eliminate duplicates Z: 37 33.593 2.193 0.810 0.527 0.861 0.639 CA 1.594 15 residues pruned to eliminate duplicates Z: 38 35.613 2.119 0.968 0.545 0.919 0.514 CB 1.462 38 residues pruned to eliminate duplicates Z: 43 43.026 2.231 0.991 0.543 0.905 0.595 CB 1.584 43 residues pruned to eliminate duplicates Z: 17 17.169 2.038 0.879 0.372 0.875 0.688 CB 1.470 17 residues pruned to eliminate duplicates Z: 18 20.054 2.044 0.959 0.445 0.882 0.647 CB 1.456 18 residues pruned to eliminate duplicates Z: 70 44.754 2.219 0.823 0.455 0.899 0.522 CB 1.552 70 residues pruned to eliminate duplicates Z: 41 45.950 2.256 1.064 0.575 0.900 0.700 CA 1.613 41 residues pruned to eliminate duplicates Z: 17 22.681 2.054 0.976 0.476 0.875 0.750 CB 1.636 17 residues pruned to eliminate duplicates Z: 21 15.282 2.012 0.755 0.327 0.800 0.500 CB 1.463 21 residues pruned to eliminate duplicates Z: 67 46.635 2.186 0.910 0.486 0.879 0.606 CB 1.586 67 residues pruned to eliminate duplicates Z: 25 14.012 1.870 0.718 0.305 0.792 0.583 CB 1.397 25 residues pruned to eliminate duplicates Z: 71 38.589 2.157 0.857 0.412 0.843 0.529 CB 1.498 71 residues pruned to eliminate duplicates Z: 26 19.068 2.133 0.583 0.374 0.880 0.560 CB 1.468 15 residues pruned to eliminate duplicates Z: 7 5.583 1.490 0.864 0.387 1.000 0.167 CA 0.925 7 residues pruned to eliminate duplicates Z: 21 16.444 2.048 0.805 0.370 0.900 0.700 CB 1.271 21 residues pruned to eliminate duplicates Z: 19 15.432 1.949 0.819 0.334 0.889 0.778 CB 1.384 19 residues pruned to eliminate duplicates Z: 16 18.423 1.977 1.060 0.381 0.933 0.667 CB 1.420 16 residues pruned to eliminate duplicates Z: 16 16.163 1.934 0.991 0.516 0.933 0.667 CB 1.144 16 residues pruned to eliminate duplicates Z: 8 5.107 1.743 0.673 0.439 0.857 0.429 CA 0.823 8 residues pruned to eliminate duplicates Z: 15 18.913 2.141 1.020 0.415 0.929 0.857 CB 1.376 15 residues pruned to eliminate duplicates Z: 15 24.744 2.161 0.938 0.509 1.000 0.857 CB 1.566 15 residues pruned to eliminate duplicates Z: 24 28.861 2.102 1.014 0.562 0.870 0.435 CB 1.539 8 residues pruned to eliminate duplicates Z: 6 2.859 1.476 0.088 0.430 1.000 0.800 CB 0.856 7 residues pruned to eliminate duplicates 103 residues left after pruning, divided into chains as follows: A: 7 B: 29 C: 35 D: 24 E: 8 CC for partial structure against native data = 31.12 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 2 used as input for final density modification = 0.300, Contrast = 0.465, Connect. = 0.730 for dens.mod. cycle 1 = 0.300, Contrast = 0.545, Connect. = 0.760 for dens.mod. cycle 2 = 0.300, Contrast = 0.653, Connect. = 0.794 for dens.mod. cycle 3 = 0.300, Contrast = 0.670, Connect. = 0.799 for dens.mod. cycle 4 = 0.300, Contrast = 0.683, Connect. = 0.803 for dens.mod. cycle 5 = 0.300, Contrast = 0.690, Connect. = 0.806 for dens.mod. cycle 6 = 0.300, Contrast = 0.695, Connect. = 0.808 for dens.mod. cycle 7 = 0.300, Contrast = 0.697, Connect. = 0.809 for dens.mod. cycle 8 = 0.300, Contrast = 0.699, Connect. = 0.810 for dens.mod. cycle 9 = 0.300, Contrast = 0.700, Connect. = 0.811 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 4.15 - 3.28 - 2.85 - 2.59 - 2.41 - 2.26 - 2.15 - 2.05 - 1.98 - 1.91 0.722 0.698 0.707 0.698 0.704 0.703 0.741 0.759 0.769 0.745 0.876 0.837 0.852 0.841 0.852 0.850 0.882 0.922 0.937 0.913 N 1441 1429 1491 1416 1396 1517 1390 1522 1319 1424 Estimated mean FOM = 0.724 Pseudo-free CC = 75.22 % Best trace (cycle 2 with CC 43.87%) was saved as ./1vkb-1.9-parrot-hancs/1vkb-1.9-parrot-hancs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.5 - Setup, data input and phasing 1.8 - FFTs and peak-searches 11.7 - Sphere of influence 0.1 - Rest of density modification 0.0 - Alpha-helix search 449.7 - Tripeptide search 2978.0 - Chain tracing 0.0 - NCS analysis 3.5 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 16:45:53 Total time: 3445.43 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 57.68 Used memory is bytes: 9372624