null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 21:46:10 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-noncs/1vkb-1.9-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./1vkb-1.9-parrot-noncs/1vkb-1.9-parrot-noncs.ins Phases from ./1vkb-1.9-parrot-noncs/1vkb-1.9-parrot-noncs.phi Native data from ./1vkb-1.9-parrot-noncs/1vkb-1.9-parrot-noncs.hkl Listing output to ./1vkb-1.9-parrot-noncs/1vkb-1.9-parrot-noncs.lst Phases output to ./1vkb-1.9-parrot-noncs/1vkb-1.9-parrot-noncs.phs Poly-Ala trace output to ./1vkb-1.9-parrot-noncs/1vkb-1.9-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 65 Allowed origin shift code: 8 14345 Reflections read from file ./1vkb-1.9-parrot-noncs/1vkb-1.9-parrot-noncs.phi 14345 Reflections read from file ./1vkb-1.9-parrot-noncs/1vkb-1.9-parrot-noncs.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 = 0.297, Contrast = 0.093, Connect. = 0.543 for dens.mod. cycle 1 = 0.300, Contrast = 0.254, Connect. = 0.611 for dens.mod. cycle 2 = 0.300, Contrast = 0.422, Connect. = 0.690 for dens.mod. cycle 3 = 0.300, Contrast = 0.520, Connect. = 0.732 for dens.mod. cycle 4 = 0.300, Contrast = 0.573, Connect. = 0.754 for dens.mod. cycle 5 = 0.300, Contrast = 0.605, Connect. = 0.769 for dens.mod. cycle 6 = 0.300, Contrast = 0.625, Connect. = 0.777 for dens.mod. cycle 7 = 0.300, Contrast = 0.635, Connect. = 0.783 for dens.mod. cycle 8 = 0.300, Contrast = 0.645, Connect. = 0.788 for dens.mod. cycle 9 = 0.300, Contrast = 0.649, Connect. = 0.792 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1142 peaks > 0.5 sigma used to seed fragment search Space for about 200 unique residues taking solvent into account 186 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 13.092 2.056 0.671 0.352 0.846 0.385 CB 1.465 B: 29 13.947 1.839 0.632 0.399 0.750 0.464 CB 1.303 C: 12 7.328 1.819 0.823 0.341 0.636 0.364 CB 1.245 12 residues pruned to eliminate duplicates D: 13 12.392 1.797 0.736 0.323 1.000 0.833 CB 1.393 E: 26 21.383 2.015 0.972 0.431 0.800 0.600 CB 1.445 17 residues pruned to eliminate duplicates F: 13 27.069 2.043 1.166 0.899 1.000 0.583 CA 1.262 G: 8 9.532 1.953 0.723 0.770 0.714 0.429 CA 1.181 H: 10 20.896 2.139 1.059 0.885 0.889 0.778 CA 1.284 10 residues pruned to eliminate duplicates I: 25 28.158 1.975 1.044 0.626 0.917 0.542 CB 1.379 54 residues pruned to eliminate duplicates J: 13 24.201 2.037 0.885 0.915 1.000 0.833 CA 1.286 13 residues pruned to eliminate duplicates K: 10 18.880 1.944 1.116 0.572 1.000 0.667 CB 1.427 L: 6 16.850 2.096 1.373 0.793 0.800 0.800 CA 1.465 6 residues pruned to eliminate duplicates M: 8 3.593 1.620 0.364 0.463 1.000 0.571 CB 0.638 N: 13 26.277 2.069 1.104 0.905 1.000 0.917 CA 1.240 13 residues pruned to eliminate duplicates O: 7 8.622 2.064 0.980 0.785 0.667 0.500 CA 1.005 7 residues pruned to eliminate duplicates P: 9 18.481 2.146 1.140 0.893 0.875 0.375 CA 1.167 9 residues pruned to eliminate duplicates Q: 9 7.232 1.945 0.452 0.374 0.750 0.250 CB 1.381 8 residues pruned to eliminate duplicates R: 6 7.827 1.666 0.364 0.759 1.000 0.800 CA 1.224 6 residues pruned to eliminate duplicates S: 24 17.026 1.834 0.820 0.488 0.913 0.652 CB 1.179 13 residues pruned to eliminate duplicates T: 8 3.569 1.746 0.670 0.279 0.571 0.286 CB 1.039 U: 43 16.850 1.907 0.640 0.306 0.810 0.381 CB 1.275 42 residues pruned to eliminate duplicates V: 29 27.457 2.078 0.853 0.412 0.964 0.607 CA 1.533 38 residues pruned to eliminate duplicates W: 13 17.090 1.921 0.715 0.621 0.917 0.583 CB 1.457 13 residues pruned to eliminate duplicates X: 8 18.538 1.890 1.118 0.788 1.000 0.286 CA 1.359 8 residues pruned to eliminate duplicates Y: 7 9.471 1.776 0.537 0.820 0.833 0.500 CB 1.289 Z: 14 10.301 1.809 0.744 0.441 1.000 0.846 CB 0.962 7 residues pruned to eliminate duplicates Z: 13 14.406 1.928 0.616 0.820 0.917 0.917 CA 1.103 13 residues pruned to eliminate duplicates Z: 7 10.040 1.780 0.691 0.829 0.833 0.500 CB 1.230 7 residues pruned to eliminate duplicates Z: 7 5.286 1.623 0.527 0.574 0.833 0.667 CB 0.972 Z: 6 4.786 1.800 0.922 0.425 0.600 0.600 CB 1.114 6 residues pruned to eliminate duplicates Z: 6 6.324 1.593 0.914 0.680 0.800 0.600 CA 0.983 6 residues pruned to eliminate duplicates Z: 12 5.817 1.803 0.515 0.251 0.727 0.636 CB 1.175 11 residues pruned to eliminate duplicates Z: 8 8.243 1.573 0.385 0.706 1.000 0.714 CB 1.186 6 residues pruned to eliminate duplicates Z: 21 7.677 1.697 0.564 0.315 0.900 0.550 CB 0.882 21 residues pruned to eliminate duplicates Z: 10 13.875 1.630 1.198 0.464 1.000 0.778 C 1.338 10 residues pruned to eliminate duplicates Z: 29 25.172 1.876 0.876 0.463 0.964 0.536 CA 1.456 29 residues pruned to eliminate duplicates Z: 22 15.471 2.053 0.605 0.454 0.714 0.524 CB 1.503 23 residues pruned to eliminate duplicates Z: 10 10.439 1.777 1.234 0.502 0.889 0.778 CB 0.984 10 residues pruned to eliminate duplicates Z: 9 6.184 1.580 1.041 0.375 0.750 0.625 CA 1.034 8 residues pruned to eliminate duplicates Z: 7 12.863 1.829 0.734 0.745 1.000 0.500 CB 1.330 8 residues pruned to eliminate duplicates Z: 16 15.578 2.011 0.562 0.415 1.000 0.467 CB 1.399 17 residues pruned to eliminate duplicates Z: 10 12.698 1.875 1.474 0.770 0.778 0.556 CB 0.924 9 residues pruned to eliminate duplicates Z: 16 15.103 2.006 0.803 0.392 0.800 0.533 CB 1.511 9 residues pruned to eliminate duplicates Z: 11 4.659 1.541 1.057 0.319 0.800 0.500 CB 0.709 Z: 6 7.094 1.621 0.819 0.567 0.800 0.600 N 1.261 6 residues pruned to eliminate duplicates Z: 26 11.996 1.663 0.665 0.423 0.920 0.760 CB 1.020 26 residues pruned to eliminate duplicates Z: 17 12.150 1.868 0.713 0.399 0.875 0.625 CB 1.207 Z: 6 3.468 1.676 0.449 0.547 0.800 0.600 CB 0.763 Z: 12 14.702 1.948 0.739 0.330 1.000 0.818 CB 1.577 11 residues pruned to eliminate duplicates Z: 11 6.672 1.918 0.623 0.341 0.700 0.200 CB 1.151 11 residues pruned to eliminate duplicates Z: 15 12.726 1.984 0.805 0.405 0.714 0.571 CB 1.470 15 residues pruned to eliminate duplicates Z: 29 15.722 1.975 0.907 0.361 0.714 0.571 CB 1.282 46 residues pruned to eliminate duplicates Z: 43 25.838 1.972 0.839 0.515 0.810 0.500 CB 1.338 44 residues pruned to eliminate duplicates Z: 14 4.280 1.478 0.325 0.273 0.846 0.385 CA 0.927 12 residues pruned to eliminate duplicates Z: 18 13.618 1.823 0.786 0.435 0.824 0.412 CB 1.318 8 residues pruned to eliminate duplicates Z: 11 10.914 1.781 0.705 0.357 1.000 0.500 CB 1.327 10 residues pruned to eliminate duplicates Z: 33 20.178 1.954 0.622 0.336 0.938 0.594 CA 1.435 33 residues pruned to eliminate duplicates Z: 11 12.818 1.959 0.770 0.443 0.800 0.600 CA 1.550 Z: 8 11.980 1.978 0.792 0.864 1.000 0.857 CA 0.936 8 residues pruned to eliminate duplicates Z: 9 13.533 1.866 0.800 0.872 1.000 0.625 CA 1.039 9 residues pruned to eliminate duplicates Z: 6 8.106 1.662 0.490 0.770 1.000 1.000 CA 1.153 7 residues pruned to eliminate duplicates Z: 12 31.986 2.086 1.491 0.939 1.000 0.727 CA 1.290 15 residues pruned to eliminate duplicates Z: 7 4.276 1.666 0.578 0.304 0.667 0.333 CA 1.239 7 residues pruned to eliminate duplicates Z: 14 8.913 1.916 0.517 0.315 0.846 0.385 CB 1.233 14 residues pruned to eliminate duplicates Z: 11 12.791 1.774 0.951 0.630 0.900 0.600 CB 1.148 11 residues pruned to eliminate duplicates Z: 7 3.956 1.380 0.208 0.622 0.833 0.667 CA 1.036 5 residues pruned to eliminate duplicates Z: 7 3.772 1.455 -0.110 0.564 1.000 0.500 N 1.118 7 residues pruned to eliminate duplicates Z: 26 13.367 1.910 0.362 0.453 0.800 0.440 CB 1.347 32 residues pruned to eliminate duplicates Z: 6 2.736 1.477 0.393 0.660 0.800 0.600 CB 0.641 Z: 25 30.160 2.003 1.176 0.653 0.875 0.583 CB 1.400 25 residues pruned to eliminate duplicates Z: 15 7.769 1.483 0.734 0.450 0.929 0.429 CB 0.915 13 residues pruned to eliminate duplicates Z: 17 6.611 1.693 0.211 0.413 0.938 0.312 CA 0.942 17 residues pruned to eliminate duplicates Z: 29 16.436 1.870 0.589 0.466 0.821 0.500 CB 1.317 29 residues pruned to eliminate duplicates Z: 34 16.965 1.808 0.692 0.402 0.879 0.485 CB 1.218 41 residues pruned to eliminate duplicates 6 1.465 1.233 -0.183 0.438 0.800 0.600 N 0.866 ? Z: 18 14.637 1.913 0.683 0.469 0.824 0.529 CB 1.382 17 residues pruned to eliminate duplicates Z: 17 11.817 1.829 0.736 0.426 0.938 0.625 CB 1.072 19 residues pruned to eliminate duplicates Z: 6 9.349 1.839 0.508 0.757 1.000 0.400 CA 1.200 6 residues pruned to eliminate duplicates Z: 9 12.830 1.925 0.655 0.551 1.000 0.625 CA 1.355 8 residues pruned to eliminate duplicates Z: 15 10.159 1.839 0.362 0.522 1.000 0.857 CB 1.061 13 residues pruned to eliminate duplicates Z: 6 3.109 1.644 0.582 0.297 0.600 0.400 CA 1.117 Z: 16 10.400 1.717 0.705 0.519 0.800 0.600 CB 1.126 16 residues pruned to eliminate duplicates Z: 8 21.084 2.066 1.182 0.642 1.000 0.857 CB 1.548 8 residues pruned to eliminate duplicates 6 1.849 1.326 0.149 0.237 0.800 0.400 CB 0.921 ? 6 1.813 1.457 0.077 0.566 0.800 0.800 CB 0.606 ? Z: 12 21.235 2.079 0.785 0.921 1.000 1.000 CA 1.214 12 residues pruned to eliminate duplicates Z: 10 7.627 1.806 0.736 0.334 1.000 0.444 CB 0.972 10 residues pruned to eliminate duplicates Z: 27 11.790 1.771 0.561 0.381 0.846 0.462 CB 1.121 27 residues pruned to eliminate duplicates Z: 9 9.692 1.750 0.427 0.680 1.000 0.500 CA 1.162 9 residues pruned to eliminate duplicates Z: 8 5.919 1.406 0.483 0.558 1.000 0.571 CB 1.014 8 residues pruned to eliminate duplicates Z: 6 2.346 1.366 0.289 0.298 0.800 0.800 C 0.933 Z: 8 9.461 1.775 0.456 0.777 1.000 0.571 CA 1.084 8 residues pruned to eliminate duplicates Z: 6 6.534 1.597 0.482 0.523 1.000 0.800 CA 1.207 6 residues pruned to eliminate duplicates Z: 6 2.086 1.453 0.880 0.289 0.400 0.400 CA 1.082 Z: 9 15.321 1.900 1.022 0.598 0.875 0.750 C 1.468 10 residues pruned to eliminate duplicates Z: 16 13.824 1.839 0.858 0.391 0.800 0.467 CB 1.465 16 residues pruned to eliminate duplicates Z: 12 8.418 1.685 0.624 0.570 0.818 0.636 CB 1.059 18 residues pruned to eliminate duplicates Z: 6 4.417 1.337 1.045 0.348 1.000 0.600 CA 0.852 Z: 9 4.263 1.559 0.565 0.460 0.875 0.750 CB 0.735 9 residues pruned to eliminate duplicates Z: 6 3.158 1.292 0.657 0.299 0.800 0.400 N 1.032 Z: 19 11.363 1.734 0.792 0.425 0.833 0.611 CB 1.119 20 residues pruned to eliminate duplicates Z: 9 5.912 1.426 0.095 0.648 1.000 0.500 CB 1.165 8 residues pruned to eliminate duplicates Z: 7 3.308 1.447 0.323 0.534 0.833 0.833 CB 0.819 Z: 7 2.558 1.430 0.667 0.379 0.667 0.667 CA 0.748 Z: 31 23.912 1.914 0.864 0.529 1.000 0.467 CB 1.189 30 residues pruned to eliminate duplicates 136 residues left after pruning, divided into chains as follows: A: 57 B: 23 C: 14 D: 42 CC for partial structure against native data = 42.69 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.441, Connect. = 0.741 for dens.mod. cycle 1 = 0.300, Contrast = 0.524, Connect. = 0.772 for dens.mod. cycle 2 = 0.300, Contrast = 0.647, Connect. = 0.801 for dens.mod. cycle 3 = 0.300, Contrast = 0.665, Connect. = 0.804 for dens.mod. cycle 4 = 0.300, Contrast = 0.682, Connect. = 0.807 for dens.mod. cycle 5 = 0.300, Contrast = 0.688, Connect. = 0.808 for dens.mod. cycle 6 = 0.300, Contrast = 0.694, Connect. = 0.810 for dens.mod. cycle 7 = 0.300, Contrast = 0.696, Connect. = 0.811 for dens.mod. cycle 8 = 0.300, Contrast = 0.699, Connect. = 0.812 for dens.mod. cycle 9 = 0.300, Contrast = 0.699, Connect. = 0.812 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 921 peaks > 0.5 sigma used to seed fragment search Space for about 200 unique residues taking solvent into account 211 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 40 35.971 2.250 0.857 0.501 0.846 0.538 CB 1.627 B: 29 13.774 2.087 0.521 0.377 0.679 0.429 CB 1.378 C: 26 19.892 2.195 0.507 0.483 0.840 0.480 CB 1.457 28 residues pruned to eliminate duplicates D: 12 49.490 2.416 1.527 0.925 1.000 0.364 CA 1.714 15 residues pruned to eliminate duplicates E: 14 37.226 2.266 1.477 0.861 0.923 0.538 CA 1.464 14 residues pruned to eliminate duplicates F: 8 15.997 2.112 0.871 0.847 0.857 0.571 CA 1.325 G: 28 29.767 2.232 0.739 0.463 0.963 0.593 CB 1.590 8 residues pruned to eliminate duplicates H: 14 30.070 2.282 0.888 0.872 0.923 0.615 CA 1.529 14 residues pruned to eliminate duplicates I: 9 12.527 2.157 0.909 0.470 0.750 0.500 CA 1.479 9 residues pruned to eliminate duplicates J: 41 21.809 2.169 0.789 0.334 0.725 0.425 CB 1.471 41 residues pruned to eliminate duplicates K: 49 27.340 2.012 0.820 0.434 0.854 0.458 CB 1.350 27 residues pruned to eliminate duplicates L: 14 31.189 2.218 0.844 0.862 1.000 0.769 CB 1.553 14 residues pruned to eliminate duplicates M: 33 29.253 2.287 0.684 0.364 0.938 0.531 CB 1.657 28 residues pruned to eliminate duplicates N: 40 40.175 2.254 0.918 0.539 0.872 0.564 CB 1.644 37 residues pruned to eliminate duplicates O: 8 12.810 2.182 0.475 0.830 0.857 0.714 CA 1.320 8 residues pruned to eliminate duplicates P: 40 36.585 2.265 0.824 0.445 0.949 0.615 CB 1.581 33 residues pruned to eliminate duplicates Q: 42 32.405 2.221 0.817 0.398 0.878 0.585 CB 1.590 41 residues pruned to eliminate duplicates R: 14 37.844 2.246 1.350 0.931 0.923 0.538 CB 1.506 14 residues pruned to eliminate duplicates S: 35 23.206 2.083 0.807 0.336 0.853 0.500 CB 1.483 70 residues pruned to eliminate duplicates T: 9 12.971 2.061 0.310 0.745 1.000 0.500 CB 1.364 U: 29 30.320 2.310 0.786 0.392 0.893 0.643 CB 1.744 29 residues pruned to eliminate duplicates V: 10 13.420 2.098 0.350 0.690 0.889 0.444 CB 1.493 9 residues pruned to eliminate duplicates W: 14 29.345 2.116 1.238 0.806 0.846 0.538 CB 1.556 14 residues pruned to eliminate duplicates X: 21 14.148 2.043 0.640 0.325 0.850 0.650 CB 1.346 21 residues pruned to eliminate duplicates Y: 11 9.763 1.730 0.398 0.471 1.000 0.300 CB 1.316 Z: 39 38.466 2.282 0.796 0.549 0.895 0.447 CB 1.621 39 residues pruned to eliminate duplicates Z: 6 13.521 2.291 0.275 0.836 1.000 0.800 CA 1.550 6 residues pruned to eliminate duplicates Z: 26 17.178 2.172 0.774 0.334 0.760 0.320 CB 1.406 26 residues pruned to eliminate duplicates Z: 42 36.514 2.214 0.885 0.479 0.927 0.561 CB 1.506 41 residues pruned to eliminate duplicates Z: 56 42.164 2.180 0.988 0.520 0.873 0.527 CB 1.475 51 residues pruned to eliminate duplicates Z: 8 14.598 2.151 0.491 0.757 1.000 0.571 CB 1.368 8 residues pruned to eliminate duplicates Z: 15 15.244 1.938 0.906 0.444 0.857 0.571 CA 1.363 15 residues pruned to eliminate duplicates Z: 33 31.280 2.195 0.789 0.418 0.938 0.375 CA 1.635 33 residues pruned to eliminate duplicates Z: 8 9.092 1.801 0.626 0.551 0.857 0.429 CB 1.302 6 residues pruned to eliminate duplicates Z: 7 6.540 1.854 0.539 0.521 0.833 0.667 CB 1.100 Z: 14 22.761 2.269 0.545 0.843 0.923 0.846 CA 1.453 14 residues pruned to eliminate duplicates Z: 8 12.548 2.142 0.695 0.364 1.000 0.571 CB 1.512 8 residues pruned to eliminate duplicates Z: 8 9.617 2.070 0.380 0.628 0.857 0.571 CB 1.316 8 residues pruned to eliminate duplicates Z: 25 44.651 2.261 1.149 0.721 0.917 0.625 CA 1.676 25 residues pruned to eliminate duplicates Z: 42 34.518 2.202 0.863 0.403 0.951 0.561 CB 1.530 43 residues pruned to eliminate duplicates Z: 12 20.468 2.161 1.036 0.389 1.000 0.818 CB 1.578 11 residues pruned to eliminate duplicates Z: 27 17.282 1.970 0.747 0.425 0.769 0.423 CB 1.384 10 residues pruned to eliminate duplicates Z: 14 21.019 2.212 0.788 0.807 0.923 0.769 CA 1.222 14 residues pruned to eliminate duplicates Z: 19 19.869 2.246 0.696 0.337 0.889 0.556 CB 1.653 19 residues pruned to eliminate duplicates Z: 14 24.501 2.173 0.632 0.877 0.923 0.769 CA 1.507 14 residues pruned to eliminate duplicates Z: 42 30.444 2.222 0.665 0.432 0.927 0.585 CB 1.487 42 residues pruned to eliminate duplicates Z: 39 35.460 2.247 0.838 0.508 0.868 0.474 CB 1.591 39 residues pruned to eliminate duplicates Z: 16 20.168 2.041 1.044 0.430 0.933 0.667 CB 1.438 18 residues pruned to eliminate duplicates Z: 8 16.928 2.074 0.790 0.875 1.000 0.571 CA 1.253 8 residues pruned to eliminate duplicates Z: 33 33.368 2.240 0.964 0.558 0.812 0.594 CB 1.559 33 residues pruned to eliminate duplicates Z: 6 4.029 1.660 0.376 0.635 0.800 0.600 CB 0.869 Z: 22 18.363 2.022 0.854 0.440 0.857 0.571 CB 1.326 22 residues pruned to eliminate duplicates Z: 17 16.611 1.987 0.726 0.548 0.875 0.812 CB 1.321 25 residues pruned to eliminate duplicates Z: 39 32.018 2.258 0.759 0.425 0.895 0.500 CB 1.581 39 residues pruned to eliminate duplicates Z: 42 35.763 2.162 0.913 0.465 0.878 0.463 CA 1.594 42 residues pruned to eliminate duplicates Z: 8 14.662 2.180 0.491 0.865 1.000 0.571 CA 1.249 8 residues pruned to eliminate duplicates Z: 9 12.415 2.143 0.272 0.770 0.875 0.625 CB 1.449 13 residues pruned to eliminate duplicates Z: 12 19.527 2.018 1.091 0.467 1.000 0.818 CB 1.442 13 residues pruned to eliminate duplicates Z: 10 13.063 2.041 0.775 0.330 1.000 0.778 CB 1.447 10 residues pruned to eliminate duplicates Z: 33 15.050 2.015 0.850 0.294 0.719 0.344 CB 1.250 33 residues pruned to eliminate duplicates Z: 36 28.676 2.032 0.832 0.539 0.800 0.543 CA 1.566 36 residues pruned to eliminate duplicates Z: 42 39.350 2.196 1.030 0.543 0.878 0.463 CB 1.505 42 residues pruned to eliminate duplicates Z: 13 14.143 2.163 0.546 0.362 1.000 0.750 CB 1.416 13 residues pruned to eliminate duplicates Z: 15 11.911 1.940 0.937 0.420 0.714 0.714 CB 1.288 14 residues pruned to eliminate duplicates Z: 41 36.872 2.248 0.905 0.408 0.950 0.550 CB 1.579 42 residues pruned to eliminate duplicates Z: 39 32.516 2.262 0.761 0.417 0.921 0.500 CB 1.567 39 residues pruned to eliminate duplicates Z: 16 18.334 2.008 0.583 0.533 0.933 0.733 CA 1.545 16 residues pruned to eliminate duplicates Z: 55 42.144 2.210 0.800 0.514 0.907 0.463 CB 1.566 54 residues pruned to eliminate duplicates 6 1.777 1.354 0.294 0.436 0.800 0.400 CB 0.606 ? Z: 8 4.043 1.612 0.175 0.291 0.714 0.286 CB 1.427 Z: 14 20.493 2.076 0.994 0.437 0.923 0.769 CB 1.588 14 residues pruned to eliminate duplicates Z: 14 23.781 2.088 0.889 0.617 1.000 0.769 CB 1.497 15 residues pruned to eliminate duplicates Z: 39 31.143 2.159 0.916 0.478 0.868 0.579 CB 1.438 39 residues pruned to eliminate duplicates Z: 17 14.531 2.063 1.009 0.311 0.812 0.438 CB 1.329 14 residues pruned to eliminate duplicates Z: 21 17.110 2.098 0.660 0.420 0.900 0.700 CB 1.326 22 residues pruned to eliminate duplicates Z: 6 3.551 1.654 0.297 0.300 0.800 0.400 CB 1.157 6 residues pruned to eliminate duplicates Z: 8 6.665 1.781 0.442 0.478 1.000 0.571 CB 1.003 Z: 8 9.039 2.079 0.773 0.367 0.857 0.571 CB 1.247 8 residues pruned to eliminate duplicates Z: 39 37.928 2.288 0.889 0.530 0.842 0.579 CB 1.642 39 residues pruned to eliminate duplicates Z: 42 32.741 2.234 0.810 0.383 0.902 0.683 CB 1.587 42 residues pruned to eliminate duplicates Z: 55 43.467 2.224 0.903 0.511 0.889 0.593 CB 1.555 55 residues pruned to eliminate duplicates Z: 43 33.198 2.208 0.815 0.396 0.929 0.524 CB 1.536 43 residues pruned to eliminate duplicates Z: 35 16.877 2.096 0.490 0.328 0.824 0.471 CB 1.358 35 residues pruned to eliminate duplicates Z: 13 28.445 2.282 0.962 0.862 0.833 0.667 CB 1.615 13 residues pruned to eliminate duplicates Z: 27 26.686 2.193 0.673 0.445 0.923 0.692 CB 1.636 27 residues pruned to eliminate duplicates Z: 6 3.062 1.497 0.380 0.416 0.800 0.600 CB 0.905 6 residues pruned to eliminate duplicates Z: 55 41.953 2.226 0.804 0.504 0.907 0.574 CB 1.561 55 residues pruned to eliminate duplicates Z: 18 21.175 1.936 0.714 0.587 1.000 0.588 CB 1.424 18 residues pruned to eliminate duplicates Z: 39 36.008 2.239 0.831 0.415 0.974 0.553 CB 1.599 39 residues pruned to eliminate duplicates Z: 21 9.015 2.016 0.553 0.232 0.650 0.400 CB 1.353 21 residues pruned to eliminate duplicates Z: 7 8.300 1.520 0.818 0.686 1.000 0.500 CA 1.034 7 residues pruned to eliminate duplicates Z: 15 26.006 2.145 0.909 0.810 1.000 0.286 CA 1.296 15 residues pruned to eliminate duplicates Z: 42 32.117 2.220 0.764 0.428 0.878 0.561 CB 1.571 42 residues pruned to eliminate duplicates Z: 11 13.783 2.163 0.702 0.456 0.800 0.600 CB 1.548 11 residues pruned to eliminate duplicates Z: 15 15.848 2.079 0.695 0.373 1.000 0.571 CB 1.377 15 residues pruned to eliminate duplicates Z: 43 37.172 2.214 0.823 0.551 0.881 0.643 CB 1.536 43 residues pruned to eliminate duplicates Z: 53 41.397 2.186 0.880 0.511 0.904 0.558 CB 1.529 53 residues pruned to eliminate duplicates Z: 16 22.389 2.098 0.801 0.546 0.933 0.467 CB 1.567 16 residues pruned to eliminate duplicates Z: 82 38.536 2.146 0.734 0.450 0.840 0.494 CB 1.443 82 residues pruned to eliminate duplicates Z: 9 9.178 1.970 0.332 0.844 0.875 0.250 CA 1.051 9 residues pruned to eliminate duplicates Z: 8 13.208 2.175 0.477 0.698 0.857 0.571 CB 1.513 8 residues pruned to eliminate duplicates Z: 13 32.818 2.213 0.978 0.905 1.000 0.917 CB 1.541 13 residues pruned to eliminate duplicates Z: 6 2.655 1.595 0.353 0.373 0.600 0.400 CB 1.051 Z: 8 2.823 1.707 -0.067 0.536 0.857 0.429 CB 0.755 Z: 32 34.252 2.259 0.885 0.486 0.935 0.484 CB 1.566 31 residues pruned to eliminate duplicates Z: 7 8.709 1.769 0.440 0.662 0.833 0.667 CB 1.442 7 residues pruned to eliminate duplicates Z: 42 41.011 2.218 0.916 0.586 0.902 0.659 CB 1.537 42 residues pruned to eliminate duplicates Z: 6 3.051 1.408 0.160 0.680 1.000 1.000 CB 0.708 6 residues pruned to eliminate duplicates Z: 11 4.014 1.682 0.324 0.137 0.700 0.200 CB 1.279 11 residues pruned to eliminate duplicates Z: 18 10.637 1.815 0.322 0.355 0.824 0.706 CA 1.527 26 residues pruned to eliminate duplicates Z: 6 7.690 1.837 0.380 0.672 1.000 0.200 CA 1.158 6 residues pruned to eliminate duplicates Z: 17 17.704 1.963 0.758 0.518 0.875 0.562 CB 1.440 17 residues pruned to eliminate duplicates Z: 19 12.234 1.967 0.638 0.320 0.833 0.444 CB 1.309 19 residues pruned to eliminate duplicates Z: 34 31.684 2.234 0.767 0.411 0.939 0.545 CB 1.633 34 residues pruned to eliminate duplicates Z: 10 12.998 2.042 0.293 0.726 0.889 0.556 CB 1.505 10 residues pruned to eliminate duplicates 6 0.800 1.341 0.504 0.678 0.800 0.400 CB 0.189 ? Z: 42 34.230 2.214 0.820 0.450 0.927 0.585 CB 1.508 42 residues pruned to eliminate duplicates Z: 6 2.357 1.859 -0.372 0.257 1.000 0.400 CB 1.193 6 residues pruned to eliminate duplicates Z: 41 33.564 2.193 0.958 0.487 0.825 0.475 CA 1.517 47 residues pruned to eliminate duplicates Z: 11 27.755 2.187 1.089 0.623 1.000 0.800 CB 1.711 12 residues pruned to eliminate duplicates Z: 19 14.671 2.078 0.819 0.308 0.833 0.444 CB 1.358 19 residues pruned to eliminate duplicates Z: 54 39.473 2.184 0.894 0.533 0.906 0.528 CB 1.402 54 residues pruned to eliminate duplicates 6 0.612 1.375 -0.155 0.379 0.800 0.400 CB 0.335 ? 7 1.780 1.345 0.518 0.368 0.833 0.333 N 0.492 ? Z: 15 11.875 1.971 0.669 0.378 0.929 0.786 CB 1.184 15 residues pruned to eliminate duplicates Z: 19 9.480 2.054 0.694 0.266 0.722 0.278 CB 1.162 19 residues pruned to eliminate duplicates Z: 27 35.666 2.182 0.817 0.677 0.923 0.692 CB 1.624 27 residues pruned to eliminate duplicates Z: 6 3.498 1.859 0.185 0.361 0.600 0.600 CA 1.374 6 residues pruned to eliminate duplicates Z: 14 9.510 2.053 0.442 0.335 0.846 0.385 CB 1.261 14 residues pruned to eliminate duplicates Z: 27 37.387 2.351 0.884 0.445 1.000 0.654 CB 1.753 27 residues pruned to eliminate duplicates Z: 24 19.608 2.142 0.642 0.477 0.826 0.522 CB 1.441 27 residues pruned to eliminate duplicates Z: 11 18.263 1.999 0.994 0.464 1.000 0.500 CA 1.503 11 residues pruned to eliminate duplicates Z: 15 21.280 2.041 1.189 0.451 0.929 0.786 CB 1.443 15 residues pruned to eliminate duplicates Z: 14 37.740 2.189 1.254 0.939 1.000 0.846 CA 1.474 14 residues pruned to eliminate duplicates Z: 10 16.356 2.073 0.437 0.770 1.000 0.444 CB 1.441 10 residues pruned to eliminate duplicates Z: 21 17.960 2.079 0.905 0.325 0.850 0.300 CB 1.445 21 residues pruned to eliminate duplicates Z: 11 17.654 1.933 0.608 0.776 1.000 0.600 CB 1.408 10 residues pruned to eliminate duplicates Z: 8 2.881 1.392 0.292 0.214 0.857 0.714 CA 0.990 Z: 9 6.840 1.628 0.809 0.464 0.750 0.625 CB 1.136 9 residues pruned to eliminate duplicates Z: 24 40.085 2.223 1.133 0.612 0.913 0.609 CA 1.735 24 residues pruned to eliminate duplicates Z: 6 2.014 1.362 0.345 0.376 0.600 0.400 N 0.936 Z: 28 21.838 2.082 0.889 0.406 0.815 0.519 CB 1.449 28 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 45 27.106 2.134 0.779 0.379 0.864 0.568 CB 1.418 45 residues pruned to eliminate duplicates Z: 70 34.480 2.128 0.690 0.495 0.826 0.551 CB 1.404 70 residues pruned to eliminate duplicates Z: 59 32.708 2.139 0.772 0.475 0.828 0.534 CB 1.403 59 residues pruned to eliminate duplicates Z: 41 21.849 2.069 0.774 0.380 0.825 0.575 CB 1.296 41 residues pruned to eliminate duplicates Z: 7 10.316 2.188 0.925 0.491 0.833 0.500 CB 1.211 7 residues pruned to eliminate duplicates Z: 21 19.128 2.044 0.762 0.403 0.950 0.700 CB 1.384 21 residues pruned to eliminate duplicates Z: 13 12.755 1.960 0.608 0.344 1.000 0.417 CA 1.385 13 residues pruned to eliminate duplicates Z: 12 13.021 2.064 0.560 0.326 1.000 0.636 CA 1.476 12 residues pruned to eliminate duplicates Z: 22 11.657 1.945 0.672 0.327 0.762 0.476 CB 1.241 22 residues pruned to eliminate duplicates Z: 49 26.782 2.141 0.671 0.340 0.896 0.417 CB 1.437 49 residues pruned to eliminate duplicates Z: 13 14.836 2.036 0.679 0.362 0.917 0.583 CB 1.585 13 residues pruned to eliminate duplicates Z: 32 18.829 2.094 0.612 0.362 0.806 0.516 CB 1.440 32 residues pruned to eliminate duplicates Z: 15 14.472 2.007 0.821 0.407 0.929 0.643 CB 1.257 15 residues pruned to eliminate duplicates Z: 14 17.547 2.110 0.861 0.443 1.000 0.615 CB 1.314 14 residues pruned to eliminate duplicates Z: 18 13.347 1.928 0.780 0.377 0.882 0.529 CB 1.219 18 residues pruned to eliminate duplicates Z: 15 13.765 1.978 0.828 0.397 0.857 0.643 CB 1.323 15 residues pruned to eliminate duplicates Z: 15 18.036 2.000 0.901 0.461 0.929 0.714 CB 1.420 15 residues pruned to eliminate duplicates Z: 37 19.656 2.014 0.636 0.430 0.917 0.500 CB 1.166 35 residues pruned to eliminate duplicates Z: 6 3.222 1.775 0.205 0.229 0.600 0.000 O 1.539 6 residues pruned to eliminate duplicates Z: 26 17.828 2.185 0.790 0.379 0.760 0.400 CB 1.365 26 residues pruned to eliminate duplicates Z: 39 42.468 2.293 0.920 0.550 0.921 0.526 CB 1.618 39 residues pruned to eliminate duplicates Z: 41 36.336 2.276 0.850 0.506 0.850 0.475 CB 1.596 41 residues pruned to eliminate duplicates Z: 15 12.104 2.184 0.604 0.326 0.857 0.286 CB 1.305 15 residues pruned to eliminate duplicates Z: 41 38.256 2.246 0.923 0.498 0.875 0.600 CA 1.604 41 residues pruned to eliminate duplicates Z: 26 18.979 2.195 0.860 0.353 0.760 0.360 CB 1.434 26 residues pruned to eliminate duplicates Z: 28 33.219 2.223 0.836 0.608 0.889 0.630 CA 1.591 28 residues pruned to eliminate duplicates Z: 40 40.366 2.251 1.042 0.517 0.872 0.436 CB 1.587 40 residues pruned to eliminate duplicates Z: 40 36.327 2.251 0.886 0.525 0.821 0.487 CA 1.629 40 residues pruned to eliminate duplicates Z: 47 38.066 2.150 0.841 0.515 0.891 0.500 CB 1.567 47 residues pruned to eliminate duplicates Z: 35 21.649 2.203 0.827 0.321 0.765 0.412 CB 1.469 9 residues pruned to eliminate duplicates Z: 7 4.760 1.673 1.295 0.294 0.667 0.333 CA 0.956 Z: 6 6.700 1.727 0.796 0.448 0.800 0.600 N 1.274 Z: 6 5.898 1.590 0.689 0.306 1.000 0.400 O 1.219 5 residues pruned to eliminate duplicates Z: 15 27.422 2.306 0.871 0.782 0.929 0.643 CA 1.427 22 residues pruned to eliminate duplicates Z: 41 38.625 2.260 0.951 0.488 0.875 0.550 CB 1.601 48 residues pruned to eliminate duplicates Z: 8 14.356 2.008 1.014 0.853 0.857 0.429 CA 1.157 8 residues pruned to eliminate duplicates Z: 40 43.797 2.264 1.037 0.529 0.897 0.538 CB 1.646 40 residues pruned to eliminate duplicates Z: 25 42.170 2.251 1.200 0.679 0.958 0.708 CA 1.538 25 residues pruned to eliminate duplicates Z: 41 45.743 2.233 1.166 0.508 0.900 0.550 CB 1.648 41 residues pruned to eliminate duplicates Z: 40 41.687 2.287 1.117 0.488 0.872 0.487 CB 1.600 40 residues pruned to eliminate duplicates Z: 40 41.993 2.260 1.080 0.510 0.897 0.410 CB 1.578 40 residues pruned to eliminate duplicates Z: 40 40.970 2.242 1.129 0.504 0.872 0.359 CB 1.570 40 residues pruned to eliminate duplicates Z: 39 44.977 2.285 1.028 0.528 0.921 0.447 CB 1.662 39 residues pruned to eliminate duplicates Z: 39 37.409 2.289 0.887 0.491 0.868 0.447 CB 1.632 39 residues pruned to eliminate duplicates Z: 26 45.172 2.255 1.240 0.651 0.960 0.520 CB 1.618 26 residues pruned to eliminate duplicates Z: 39 43.597 2.288 1.051 0.565 0.868 0.605 CB 1.629 39 residues pruned to eliminate duplicates Z: 26 18.440 2.118 0.647 0.506 0.760 0.480 CB 1.383 26 residues pruned to eliminate duplicates Z: 20 21.529 2.129 0.883 0.484 0.895 0.579 CB 1.399 20 residues pruned to eliminate duplicates Z: 46 23.296 2.146 0.676 0.394 0.800 0.444 CB 1.349 46 residues pruned to eliminate duplicates Z: 28 18.867 2.130 0.493 0.395 0.889 0.370 CB 1.435 28 residues pruned to eliminate duplicates Z: 25 18.812 2.201 0.689 0.446 0.750 0.458 CB 1.456 25 residues pruned to eliminate duplicates Z: 27 17.697 2.096 0.641 0.461 0.808 0.423 CB 1.299 27 residues pruned to eliminate duplicates Z: 41 22.084 2.090 0.904 0.386 0.750 0.500 CB 1.322 41 residues pruned to eliminate duplicates Z: 27 19.026 2.136 0.544 0.463 0.808 0.423 CB 1.454 27 residues pruned to eliminate duplicates Z: 21 20.218 2.298 0.589 0.367 0.850 0.400 CB 1.680 21 residues pruned to eliminate duplicates Z: 32 15.850 2.041 0.652 0.323 0.742 0.452 CB 1.383 32 residues pruned to eliminate duplicates Z: 35 16.422 2.039 0.697 0.386 0.765 0.353 CB 1.201 35 residues pruned to eliminate duplicates Z: 25 10.343 1.942 0.535 0.356 0.667 0.250 CB 1.241 25 residues pruned to eliminate duplicates Z: 24 13.370 2.130 0.363 0.437 0.783 0.435 CB 1.309 24 residues pruned to eliminate duplicates Z: 14 9.237 1.947 0.553 0.466 0.769 0.385 CB 1.140 14 residues pruned to eliminate duplicates Z: 14 8.871 1.846 0.313 0.553 0.846 0.538 CB 1.139 14 residues pruned to eliminate duplicates Z: 19 8.593 1.890 0.322 0.383 0.778 0.333 CB 1.180 19 residues pruned to eliminate duplicates Z: 28 24.088 2.065 0.857 0.541 0.815 0.444 CB 1.425 28 residues pruned to eliminate duplicates Z: 13 15.363 2.018 0.470 0.640 1.000 0.583 CB 1.311 13 residues pruned to eliminate duplicates Z: 22 15.364 2.019 0.556 0.446 0.905 0.476 CB 1.247 22 residues pruned to eliminate duplicates Z: 16 15.562 1.946 0.635 0.527 0.867 0.267 CB 1.419 16 residues pruned to eliminate duplicates Z: 14 13.912 2.083 0.570 0.491 0.846 0.385 CB 1.407 14 residues pruned to eliminate duplicates Z: 19 21.220 2.016 0.865 0.484 0.889 0.722 CB 1.521 19 residues pruned to eliminate duplicates Z: 55 44.048 2.231 0.958 0.504 0.889 0.574 CB 1.538 55 residues pruned to eliminate duplicates Z: 8 8.041 1.802 0.551 0.570 1.000 0.714 CA 1.016 8 residues pruned to eliminate duplicates Z: 57 36.803 2.160 0.851 0.460 0.875 0.429 CB 1.465 57 residues pruned to eliminate duplicates Z: 55 40.195 2.191 0.873 0.501 0.833 0.463 CB 1.598 55 residues pruned to eliminate duplicates Z: 14 22.202 2.108 0.966 0.570 0.923 0.846 CB 1.505 14 residues pruned to eliminate duplicates Z: 48 43.925 2.159 0.959 0.552 0.936 0.596 CB 1.539 48 residues pruned to eliminate duplicates Z: 19 16.915 1.831 0.901 0.472 0.889 0.722 CB 1.326 19 residues pruned to eliminate duplicates Z: 18 19.525 1.994 0.849 0.557 0.882 0.529 CB 1.377 18 residues pruned to eliminate duplicates Z: 43 31.974 2.064 0.754 0.462 0.905 0.643 CB 1.565 20 residues pruned to eliminate duplicates Z: 6 4.285 1.619 0.228 0.479 1.000 0.800 CA 0.985 6 residues pruned to eliminate duplicates Z: 42 34.527 2.246 0.773 0.419 0.927 0.634 CB 1.591 42 residues pruned to eliminate duplicates Z: 32 28.493 2.337 0.711 0.394 0.871 0.548 CB 1.643 32 residues pruned to eliminate duplicates Z: 36 28.682 2.255 0.662 0.385 0.943 0.457 CB 1.549 36 residues pruned to eliminate duplicates Z: 42 33.308 2.221 0.766 0.407 0.927 0.512 CB 1.577 42 residues pruned to eliminate duplicates Z: 42 37.459 2.233 0.823 0.426 0.976 0.537 CB 1.592 42 residues pruned to eliminate duplicates Z: 43 30.074 2.199 0.703 0.392 0.905 0.452 CB 1.535 43 residues pruned to eliminate duplicates Z: 42 28.935 2.212 0.606 0.384 0.927 0.463 CB 1.553 42 residues pruned to eliminate duplicates Z: 42 33.530 2.239 0.711 0.386 0.951 0.512 CB 1.622 42 residues pruned to eliminate duplicates Z: 43 31.912 2.193 0.723 0.391 0.952 0.548 CB 1.536 42 residues pruned to eliminate duplicates Z: 6 5.477 2.211 0.395 0.293 0.800 0.600 CA 1.251 6 residues pruned to eliminate duplicates Z: 26 34.506 2.303 0.835 0.504 0.960 0.600 CA 1.694 26 residues pruned to eliminate duplicates Z: 42 32.530 2.232 0.764 0.407 0.902 0.585 CB 1.576 42 residues pruned to eliminate duplicates Z: 42 33.794 2.241 0.823 0.379 0.927 0.537 CB 1.586 42 residues pruned to eliminate duplicates Z: 35 29.945 2.283 0.740 0.358 0.912 0.471 CB 1.653 35 residues pruned to eliminate duplicates Z: 32 33.407 2.295 0.842 0.386 0.935 0.548 CB 1.712 32 residues pruned to eliminate duplicates Z: 43 33.202 2.205 0.794 0.378 0.952 0.619 CB 1.550 43 residues pruned to eliminate duplicates Z: 42 32.087 2.225 0.781 0.363 0.927 0.610 CB 1.582 42 residues pruned to eliminate duplicates Z: 41 34.420 2.259 0.815 0.398 0.925 0.550 CB 1.597 41 residues pruned to eliminate duplicates Z: 42 37.239 2.238 0.949 0.395 0.976 0.610 CB 1.527 42 residues pruned to eliminate duplicates Z: 42 36.228 2.241 0.837 0.386 0.976 0.561 CB 1.589 42 residues pruned to eliminate duplicates Z: 41 28.801 2.157 0.777 0.415 0.875 0.450 CB 1.483 41 residues pruned to eliminate duplicates Z: 42 30.282 2.180 0.806 0.384 0.878 0.585 CB 1.547 42 residues pruned to eliminate duplicates Z: 42 32.423 2.228 0.829 0.405 0.902 0.634 CB 1.522 42 residues pruned to eliminate duplicates Z: 32 31.670 2.239 0.849 0.458 0.903 0.548 CB 1.589 32 residues pruned to eliminate duplicates Z: 42 32.667 2.249 0.825 0.383 0.902 0.537 CB 1.559 42 residues pruned to eliminate duplicates Z: 36 30.647 2.265 0.736 0.359 0.943 0.600 CB 1.626 36 residues pruned to eliminate duplicates Z: 42 35.889 2.232 0.853 0.414 0.951 0.512 CB 1.559 42 residues pruned to eliminate duplicates Z: 43 37.125 2.205 0.853 0.435 0.976 0.548 CB 1.536 43 residues pruned to eliminate duplicates Z: 43 36.197 2.188 0.828 0.420 0.976 0.571 CB 1.556 43 residues pruned to eliminate duplicates Z: 33 29.539 2.227 0.802 0.440 0.906 0.500 CB 1.528 33 residues pruned to eliminate duplicates Z: 45 31.052 2.124 0.746 0.414 0.977 0.614 CB 1.413 45 residues pruned to eliminate duplicates Z: 41 33.985 2.256 0.693 0.409 0.975 0.550 CB 1.589 41 residues pruned to eliminate duplicates Z: 40 33.095 2.278 0.845 0.417 0.872 0.538 CB 1.577 40 residues pruned to eliminate duplicates Z: 43 35.090 2.182 0.730 0.440 0.976 0.548 CB 1.562 43 residues pruned to eliminate duplicates Z: 42 35.030 2.216 0.775 0.424 0.951 0.585 CB 1.583 42 residues pruned to eliminate duplicates Z: 41 35.493 2.243 0.795 0.425 0.975 0.550 CB 1.546 41 residues pruned to eliminate duplicates Z: 41 33.980 2.246 0.815 0.443 0.900 0.575 CB 1.554 41 residues pruned to eliminate duplicates 141 residues left after pruning, divided into chains as follows: A: 99 B: 42 CC for partial structure against native data = 46.58 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.471, Connect. = 0.753 for dens.mod. cycle 1 = 0.300, Contrast = 0.547, Connect. = 0.780 for dens.mod. cycle 2 = 0.300, Contrast = 0.660, Connect. = 0.803 for dens.mod. cycle 3 = 0.300, Contrast = 0.674, Connect. = 0.806 for dens.mod. cycle 4 = 0.300, Contrast = 0.688, Connect. = 0.808 for dens.mod. cycle 5 = 0.300, Contrast = 0.693, Connect. = 0.810 for dens.mod. cycle 6 = 0.300, Contrast = 0.698, Connect. = 0.811 for dens.mod. cycle 7 = 0.300, Contrast = 0.700, 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) 932 peaks > 0.5 sigma used to seed fragment search Space for about 200 unique residues taking solvent into account 206 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 10.564 2.129 0.578 0.367 0.750 0.500 CA 1.395 B: 19 15.490 2.159 0.800 0.254 0.778 0.444 CB 1.601 C: 19 13.362 2.130 0.600 0.290 0.833 0.389 CB 1.405 13 residues pruned to eliminate duplicates D: 42 34.361 2.247 0.723 0.423 0.951 0.537 CB 1.579 E: 13 48.434 2.369 1.433 0.928 1.000 0.583 CA 1.699 F: 35 28.071 2.229 0.807 0.358 0.853 0.441 CB 1.634 35 residues pruned to eliminate duplicates G: 11 28.233 2.230 1.094 0.900 0.900 0.800 CB 1.518 11 residues pruned to eliminate duplicates H: 25 50.672 2.364 1.168 0.684 1.000 0.750 CA 1.705 17 residues pruned to eliminate duplicates I: 12 7.138 2.000 0.550 0.357 0.727 0.545 CB 1.114 12 residues pruned to eliminate duplicates J: 8 15.196 2.170 0.520 0.845 1.000 0.571 CA 1.295 8 residues pruned to eliminate duplicates K: 15 26.702 2.199 0.990 0.826 0.929 0.286 CA 1.324 15 residues pruned to eliminate duplicates L: 46 23.952 2.182 0.642 0.414 0.756 0.600 CB 1.443 17 residues pruned to eliminate duplicates M: 8 10.886 2.014 0.242 0.792 0.857 0.571 CA 1.485 8 residues pruned to eliminate duplicates N: 40 26.802 2.119 0.827 0.479 0.821 0.513 CB 1.380 40 residues pruned to eliminate duplicates O: 14 39.495 2.239 1.239 0.945 1.000 0.615 CB 1.512 14 residues pruned to eliminate duplicates P: 13 8.238 1.601 0.791 0.345 0.917 0.500 CB 1.071 10 residues pruned to eliminate duplicates Q: 12 26.036 2.185 1.000 0.595 1.000 0.727 CB 1.641 12 residues pruned to eliminate duplicates R: 8 15.503 2.095 0.768 0.840 0.857 0.571 CA 1.377 8 residues pruned to eliminate duplicates S: 14 32.538 2.227 1.151 0.871 1.000 0.692 CA 1.374 14 residues pruned to eliminate duplicates T: 41 34.124 2.253 0.829 0.449 0.875 0.475 CB 1.577 42 residues pruned to eliminate duplicates U: 13 13.192 2.014 0.581 0.388 1.000 0.167 CA 1.346 13 residues pruned to eliminate duplicates V: 14 33.283 2.276 0.957 0.849 0.923 0.692 CA 1.664 14 residues pruned to eliminate duplicates W: 10 14.121 1.948 0.647 0.716 0.889 0.444 CA 1.358 10 residues pruned to eliminate duplicates X: 40 34.883 2.226 1.002 0.488 0.846 0.436 CB 1.499 40 residues pruned to eliminate duplicates Y: 21 12.476 1.932 0.519 0.334 0.950 0.550 CB 1.199 21 residues pruned to eliminate duplicates Z: 14 38.797 2.282 1.487 0.853 0.923 0.308 CA 1.519 14 residues pruned to eliminate duplicates Z: 26 32.934 2.345 0.859 0.465 0.960 0.440 CB 1.632 26 residues pruned to eliminate duplicates Z: 55 43.364 2.223 0.912 0.530 0.870 0.611 CB 1.550 40 residues pruned to eliminate duplicates Z: 19 14.428 2.034 0.421 0.505 0.889 0.500 CB 1.317 19 residues pruned to eliminate duplicates Z: 39 44.187 2.325 0.929 0.545 0.921 0.579 CB 1.661 39 residues pruned to eliminate duplicates Z: 9 14.209 2.028 0.542 0.731 0.875 0.625 CB 1.492 9 residues pruned to eliminate duplicates Z: 8 10.286 2.179 0.073 0.700 0.857 0.714 CA 1.616 8 residues pruned to eliminate duplicates Z: 33 20.463 2.106 0.588 0.418 0.875 0.562 CB 1.347 33 residues pruned to eliminate duplicates Z: 27 21.180 2.169 0.828 0.408 0.846 0.538 CB 1.364 27 residues pruned to eliminate duplicates Z: 41 35.421 2.271 0.833 0.429 0.925 0.575 CB 1.566 42 residues pruned to eliminate duplicates Z: 45 23.577 2.119 0.515 0.434 0.795 0.295 CB 1.490 96 residues pruned to eliminate duplicates Z: 13 29.364 2.306 1.004 0.829 0.917 0.667 CA 1.506 13 residues pruned to eliminate duplicates Z: 11 18.171 1.863 0.654 0.813 1.000 0.700 CB 1.420 Z: 33 32.570 2.327 0.823 0.414 0.906 0.531 CB 1.639 33 residues pruned to eliminate duplicates Z: 32 35.274 2.299 0.838 0.441 0.968 0.613 CB 1.647 32 residues pruned to eliminate duplicates Z: 10 16.067 1.986 0.596 0.768 1.000 0.556 CB 1.333 10 residues pruned to eliminate duplicates Z: 59 34.831 2.144 0.787 0.467 0.845 0.569 CB 1.461 41 residues pruned to eliminate duplicates Z: 10 15.120 2.006 0.536 0.774 1.000 0.667 CB 1.284 10 residues pruned to eliminate duplicates Z: 42 33.043 2.218 0.841 0.417 0.902 0.585 CB 1.527 42 residues pruned to eliminate duplicates Z: 23 27.053 2.324 0.828 0.461 0.864 0.455 CB 1.636 23 residues pruned to eliminate duplicates Z: 14 18.361 2.085 0.723 0.469 1.000 0.692 CA 1.463 14 residues pruned to eliminate duplicates Z: 9 15.606 2.024 0.418 0.856 1.000 0.750 CA 1.418 9 residues pruned to eliminate duplicates Z: 8 12.495 2.065 0.392 0.732 0.857 0.571 CB 1.557 8 residues pruned to eliminate duplicates Z: 10 8.944 1.747 0.887 0.471 0.889 0.333 CB 1.049 10 residues pruned to eliminate duplicates Z: 42 34.413 2.217 0.812 0.422 0.951 0.537 CB 1.526 42 residues pruned to eliminate duplicates Z: 39 50.202 2.290 1.096 0.551 0.947 0.605 CA 1.703 58 residues pruned to eliminate duplicates Z: 14 10.564 1.904 0.938 0.358 0.692 0.538 CB 1.336 Z: 26 34.409 2.334 0.921 0.472 0.960 0.640 CB 1.645 26 residues pruned to eliminate duplicates Z: 13 24.416 2.262 0.476 0.905 1.000 0.917 CA 1.503 13 residues pruned to eliminate duplicates Z: 20 20.462 2.143 0.826 0.388 0.895 0.789 CB 1.510 Z: 10 3.422 1.708 0.366 0.309 0.778 0.444 CB 0.777 10 residues pruned to eliminate duplicates Z: 40 34.281 2.270 0.843 0.429 0.923 0.462 CB 1.531 40 residues pruned to eliminate duplicates Z: 34 21.113 2.160 0.721 0.382 0.848 0.515 CB 1.321 32 residues pruned to eliminate duplicates Z: 21 15.237 1.870 0.744 0.413 0.850 0.600 CB 1.346 20 residues pruned to eliminate duplicates Z: 12 21.926 2.191 0.941 0.500 1.000 0.909 CB 1.555 12 residues pruned to eliminate duplicates Z: 11 22.647 2.308 1.028 0.456 1.000 0.700 CB 1.600 11 residues pruned to eliminate duplicates Z: 7 3.424 1.855 -0.157 0.393 0.667 0.500 CB 1.502 Z: 15 21.653 2.105 1.155 0.503 0.929 0.786 CB 1.370 15 residues pruned to eliminate duplicates Z: 8 7.402 1.887 0.687 0.450 0.857 0.571 CB 1.079 8 residues pruned to eliminate duplicates Z: 10 9.078 1.940 0.441 0.381 1.000 0.667 CB 1.229 9 residues pruned to eliminate duplicates Z: 33 34.541 2.281 0.942 0.419 0.938 0.625 CB 1.600 33 residues pruned to eliminate duplicates Z: 10 8.605 1.789 0.684 0.386 0.889 0.333 CA 1.209 10 residues pruned to eliminate duplicates Z: 14 21.162 2.085 1.096 0.480 1.000 0.692 CB 1.371 14 residues pruned to eliminate duplicates Z: 61 42.073 2.201 0.973 0.474 0.883 0.600 CB 1.453 61 residues pruned to eliminate duplicates Z: 14 31.559 2.206 0.971 0.914 1.000 0.769 CA 1.424 14 residues pruned to eliminate duplicates Z: 41 35.016 2.271 0.880 0.434 0.900 0.550 CB 1.543 41 residues pruned to eliminate duplicates Z: 36 43.143 2.215 1.033 0.599 0.914 0.514 CA 1.611 36 residues pruned to eliminate duplicates Z: 15 11.055 1.957 0.576 0.451 0.786 0.571 CB 1.283 15 residues pruned to eliminate duplicates Z: 7 7.520 2.121 0.196 0.787 0.667 0.500 CA 1.411 7 residues pruned to eliminate duplicates Z: 12 3.203 1.546 0.055 0.270 0.818 0.182 N 0.940 12 residues pruned to eliminate duplicates Z: 41 43.521 2.180 1.098 0.600 0.925 0.500 CB 1.479 41 residues pruned to eliminate duplicates Z: 42 31.017 2.220 0.843 0.340 0.902 0.585 CB 1.560 42 residues pruned to eliminate duplicates Z: 33 34.472 2.295 0.835 0.435 0.938 0.594 CB 1.650 33 residues pruned to eliminate duplicates Z: 27 16.583 1.815 0.677 0.421 0.885 0.500 CB 1.311 28 residues pruned to eliminate duplicates Z: 34 25.554 2.155 0.740 0.414 0.848 0.697 CB 1.530 34 residues pruned to eliminate duplicates Z: 6 5.874 1.574 0.377 0.707 0.800 0.800 CB 1.254 6 residues pruned to eliminate duplicates Z: 18 18.795 2.201 0.619 0.367 0.941 0.588 CB 1.568 18 residues pruned to eliminate duplicates Z: 42 30.769 2.234 0.728 0.399 0.927 0.512 CB 1.493 42 residues pruned to eliminate duplicates Z: 73 53.852 2.297 0.892 0.503 0.917 0.528 CB 1.589 128 residues pruned to eliminate duplicates Z: 18 7.838 1.869 0.731 0.287 0.706 0.353 CB 1.058 18 residues pruned to eliminate duplicates Z: 27 12.402 2.083 0.413 0.429 0.654 0.423 CB 1.361 Z: 21 13.477 2.132 0.675 0.350 0.750 0.500 CB 1.323 21 residues pruned to eliminate duplicates Z: 41 29.179 2.107 1.127 0.437 0.825 0.575 CB 1.332 41 residues pruned to eliminate duplicates Z: 18 18.790 1.897 0.893 0.493 0.882 0.588 CB 1.448 18 residues pruned to eliminate duplicates Z: 33 19.017 1.987 0.542 0.445 0.875 0.531 CB 1.326 13 residues pruned to eliminate duplicates Z: 14 9.735 1.919 0.615 0.276 0.846 0.462 CA 1.327 14 residues pruned to eliminate duplicates Z: 15 15.702 2.014 0.864 0.488 0.857 0.500 CB 1.319 15 residues pruned to eliminate duplicates Z: 40 38.839 2.257 0.918 0.440 0.974 0.564 CB 1.568 40 residues pruned to eliminate duplicates Z: 11 2.933 1.421 0.120 0.320 0.600 0.500 C 1.184 Z: 19 16.622 2.021 0.983 0.288 0.778 0.556 CB 1.595 18 residues pruned to eliminate duplicates Z: 15 16.998 2.291 0.773 0.383 0.786 0.571 CB 1.612 18 residues pruned to eliminate duplicates Z: 8 2.261 1.555 0.087 0.410 0.714 0.286 CB 0.777 Z: 41 31.221 2.253 0.718 0.453 0.850 0.475 CB 1.574 41 residues pruned to eliminate duplicates Z: 41 44.509 2.248 0.975 0.585 0.900 0.700 CB 1.623 41 residues pruned to eliminate duplicates Z: 6 2.566 1.310 0.651 0.300 0.800 0.400 CA 0.829 Z: 11 11.971 2.131 0.502 0.374 1.000 0.700 CB 1.354 11 residues pruned to eliminate duplicates Z: 41 32.741 2.184 0.762 0.462 0.925 0.450 CB 1.511 40 residues pruned to eliminate duplicates Z: 30 16.823 2.104 0.910 0.285 0.759 0.379 CB 1.306 30 residues pruned to eliminate duplicates Z: 10 11.129 1.916 1.046 0.578 0.889 0.667 CB 0.988 10 residues pruned to eliminate duplicates Z: 42 35.091 2.227 0.870 0.418 0.927 0.512 CB 1.547 42 residues pruned to eliminate duplicates Z: 19 12.322 1.984 0.625 0.344 0.778 0.500 CB 1.372 19 residues pruned to eliminate duplicates Z: 27 15.671 2.024 0.661 0.279 0.769 0.423 CB 1.525 72 residues pruned to eliminate duplicates Z: 20 34.679 2.307 0.761 0.688 0.947 0.632 CA 1.740 20 residues pruned to eliminate duplicates Z: 27 22.384 2.224 0.786 0.342 0.885 0.423 CB 1.484 27 residues pruned to eliminate duplicates Z: 20 16.854 2.090 0.637 0.395 0.842 0.474 CB 1.500 Z: 41 30.723 2.218 0.807 0.495 0.775 0.525 CB 1.571 41 residues pruned to eliminate duplicates Z: 9 9.982 1.795 0.360 0.822 1.000 0.625 CB 1.094 Z: 15 20.565 2.082 0.691 0.486 1.000 0.714 CB 1.583 Z: 26 34.584 2.304 0.812 0.489 1.000 0.600 CB 1.675 26 residues pruned to eliminate duplicates Z: 28 41.645 2.274 1.165 0.634 0.889 0.556 CB 1.615 28 residues pruned to eliminate duplicates Z: 8 16.025 2.102 0.436 0.708 1.000 0.286 CB 1.662 8 residues pruned to eliminate duplicates Z: 10 5.239 1.547 0.431 0.360 0.889 0.667 CB 1.032 Z: 43 39.875 2.162 0.960 0.558 0.881 0.738 CB 1.558 43 residues pruned to eliminate duplicates Z: 10 2.448 1.550 0.326 0.165 0.667 0.333 CB 0.896 10 residues pruned to eliminate duplicates Z: 9 16.482 2.138 1.401 0.482 0.750 0.625 CA 1.541 9 residues pruned to eliminate duplicates Z: 15 13.828 1.957 0.874 0.335 0.929 0.786 CB 1.299 15 residues pruned to eliminate duplicates Z: 54 40.075 2.206 0.821 0.517 0.868 0.566 CB 1.553 54 residues pruned to eliminate duplicates Z: 56 42.655 2.169 0.910 0.502 0.891 0.509 CB 1.556 56 residues pruned to eliminate duplicates Z: 31 31.212 2.028 0.890 0.545 0.900 0.567 CB 1.580 31 residues pruned to eliminate duplicates Z: 6 7.185 1.805 0.581 0.667 0.800 0.600 CA 1.205 6 residues pruned to eliminate duplicates Z: 9 6.987 1.995 0.364 0.418 0.750 0.500 CB 1.317 9 residues pruned to eliminate duplicates Z: 8 4.696 1.655 0.386 0.494 0.857 0.429 CA 0.909 8 residues pruned to eliminate duplicates Z: 27 17.646 1.988 0.592 0.353 0.923 0.577 CB 1.388 15 residues pruned to eliminate duplicates Z: 24 30.732 2.186 0.951 0.546 0.913 0.652 CA 1.573 24 residues pruned to eliminate duplicates Z: 32 17.154 2.066 0.570 0.357 0.871 0.484 CB 1.271 59 residues pruned to eliminate duplicates Z: 86 37.121 2.120 0.763 0.450 0.835 0.459 CB 1.357 106 residues pruned to eliminate duplicates Z: 21 17.585 2.099 0.804 0.357 0.850 0.450 CB 1.425 21 residues pruned to eliminate duplicates Z: 16 7.103 2.045 0.369 0.275 0.600 0.333 CB 1.408 16 residues pruned to eliminate duplicates Z: 27 40.199 2.243 0.860 0.680 0.923 0.731 CA 1.734 27 residues pruned to eliminate duplicates Z: 25 18.397 2.175 0.761 0.307 0.792 0.458 CB 1.535 25 residues pruned to eliminate duplicates Z: 39 29.713 2.092 0.999 0.445 0.868 0.447 CB 1.405 39 residues pruned to eliminate duplicates Z: 8 10.206 1.714 0.526 0.685 0.857 0.714 C 1.452 Z: 23 15.742 2.079 0.659 0.335 0.818 0.409 CB 1.424 23 residues pruned to eliminate duplicates Z: 15 13.898 1.903 0.744 0.383 0.929 0.714 CB 1.364 Z: 10 7.828 1.805 0.840 0.369 0.778 0.778 CA 1.162 10 residues pruned to eliminate duplicates Z: 7 3.759 1.552 0.336 0.311 0.667 0.667 CB 1.371 Using tripeptides from previous cycle as seeds Z: 30 22.737 2.119 0.774 0.361 0.931 0.414 CB 1.401 9 residues pruned to eliminate duplicates Z: 7 5.427 1.660 1.011 0.328 0.833 0.500 N 0.962 7 residues pruned to eliminate duplicates Z: 20 17.693 2.247 0.848 0.314 0.737 0.421 CB 1.630 20 residues pruned to eliminate duplicates Z: 27 18.933 2.188 0.746 0.411 0.731 0.462 CB 1.460 27 residues pruned to eliminate duplicates Z: 35 20.569 2.154 0.742 0.379 0.794 0.441 CB 1.347 37 residues pruned to eliminate duplicates Z: 9 4.526 1.844 0.714 0.457 0.625 0.125 CB 0.846 9 residues pruned to eliminate duplicates Z: 39 28.407 2.207 0.929 0.442 0.816 0.553 CB 1.409 75 residues pruned to eliminate duplicates Z: 31 16.767 2.068 0.795 0.360 0.767 0.367 CB 1.251 Z: 6 12.063 2.268 0.603 0.472 1.000 0.400 CA 1.527 6 residues pruned to eliminate duplicates Z: 29 16.973 2.128 0.686 0.345 0.750 0.464 CB 1.410 30 residues pruned to eliminate duplicates Z: 10 6.317 2.008 0.015 0.422 0.778 0.333 CB 1.441 10 residues pruned to eliminate duplicates Z: 28 16.550 2.081 0.771 0.376 0.778 0.370 CB 1.268 28 residues pruned to eliminate duplicates Z: 47 22.546 2.059 0.740 0.305 0.826 0.478 CB 1.395 45 residues pruned to eliminate duplicates Z: 9 10.244 2.035 0.144 0.745 0.875 0.500 CB 1.428 9 residues pruned to eliminate duplicates Z: 31 14.488 2.003 0.657 0.371 0.700 0.333 CB 1.308 31 residues pruned to eliminate duplicates Z: 20 11.797 1.819 0.595 0.408 0.842 0.368 CB 1.220 20 residues pruned to eliminate duplicates Z: 19 16.405 2.033 0.525 0.511 0.944 0.444 CB 1.306 19 residues pruned to eliminate duplicates Z: 16 7.488 1.909 0.319 0.542 0.667 0.467 CB 1.105 16 residues pruned to eliminate duplicates Z: 25 18.575 2.033 0.542 0.501 0.875 0.458 CB 1.381 72 residues pruned to eliminate duplicates Z: 19 12.070 1.842 0.608 0.457 0.833 0.389 CB 1.204 Z: 6 9.761 1.578 0.716 0.826 1.000 0.600 CB 1.216 7 residues pruned to eliminate duplicates Z: 6 3.204 1.799 0.924 0.528 0.400 0.200 CB 1.007 6 residues pruned to eliminate duplicates Z: 19 14.639 2.056 0.535 0.500 0.889 0.611 CB 1.229 14 residues pruned to eliminate duplicates Z: 6 4.284 1.778 0.804 0.327 0.800 0.600 CA 0.903 6 residues pruned to eliminate duplicates Z: 9 4.880 1.812 0.424 0.332 0.750 0.375 CB 1.072 9 residues pruned to eliminate duplicates Z: 6 3.118 1.472 0.547 0.433 0.600 0.400 N 1.094 Z: 7 5.549 1.507 0.888 0.327 1.000 0.833 CB 0.962 Z: 6 6.326 1.615 1.127 0.266 1.000 0.800 CA 1.074 7 residues pruned to eliminate duplicates Z: 6 2.033 1.401 0.693 0.309 0.600 0.200 CA 0.789 Z: 6 4.652 1.604 0.624 0.340 0.800 0.600 CA 1.188 4 residues pruned to eliminate duplicates Z: 8 2.110 1.666 0.312 0.379 0.571 0.286 CB 0.726 Z: 6 10.155 1.955 0.945 0.476 1.000 0.800 CB 1.223 8 residues pruned to eliminate duplicates Z: 6 9.559 2.154 0.784 0.277 1.000 0.600 CA 1.432 6 residues pruned to eliminate duplicates Z: 15 13.359 2.193 0.795 0.338 0.714 0.429 CA 1.516 21 residues pruned to eliminate duplicates Z: 14 16.348 2.244 0.841 0.414 0.846 0.308 CB 1.420 14 residues pruned to eliminate duplicates Z: 13 14.621 2.181 0.788 0.359 0.833 0.333 CA 1.512 13 residues pruned to eliminate duplicates Z: 19 12.067 2.025 0.620 0.346 0.722 0.222 CA 1.418 19 residues pruned to eliminate duplicates Z: 12 14.206 2.241 0.689 0.445 0.818 0.455 CA 1.464 12 residues pruned to eliminate duplicates Z: 14 13.532 2.139 0.550 0.460 0.846 0.308 CB 1.395 14 residues pruned to eliminate duplicates Z: 40 33.906 2.264 0.839 0.497 0.846 0.487 CB 1.546 40 residues pruned to eliminate duplicates Z: 20 11.250 2.130 0.629 0.290 0.684 0.368 CA 1.377 20 residues pruned to eliminate duplicates Z: 22 14.273 2.213 0.692 0.310 0.762 0.476 CB 1.349 22 residues pruned to eliminate duplicates Z: 22 12.351 2.116 0.665 0.286 0.762 0.238 CB 1.277 22 residues pruned to eliminate duplicates Z: 8 4.519 1.906 0.953 0.339 0.571 0.286 CB 0.957 8 residues pruned to eliminate duplicates Z: 36 38.713 2.227 1.025 0.552 0.886 0.543 CB 1.557 36 residues pruned to eliminate duplicates Z: 26 20.088 2.113 0.770 0.325 0.880 0.280 CB 1.480 26 residues pruned to eliminate duplicates Z: 28 37.904 2.217 1.069 0.604 0.926 0.593 CB 1.556 28 residues pruned to eliminate duplicates Z: 26 47.824 2.244 1.282 0.668 0.960 0.600 CA 1.666 26 residues pruned to eliminate duplicates Z: 41 41.075 2.247 1.006 0.506 0.900 0.550 CB 1.591 41 residues pruned to eliminate duplicates Z: 27 42.477 2.283 1.039 0.612 0.962 0.654 CB 1.673 27 residues pruned to eliminate duplicates Z: 28 41.182 2.279 1.153 0.590 0.889 0.667 CA 1.667 28 residues pruned to eliminate duplicates Z: 44 37.900 2.236 0.931 0.465 0.884 0.605 CB 1.571 44 residues pruned to eliminate duplicates Z: 40 40.248 2.275 0.933 0.515 0.897 0.564 CB 1.609 40 residues pruned to eliminate duplicates Z: 31 40.085 2.154 1.173 0.594 0.867 0.633 CB 1.648 31 residues pruned to eliminate duplicates Z: 44 38.970 2.186 0.907 0.467 0.884 0.465 CA 1.668 44 residues pruned to eliminate duplicates Z: 27 45.745 2.292 1.267 0.631 0.923 0.615 CB 1.654 27 residues pruned to eliminate duplicates Z: 27 43.310 2.269 1.181 0.631 0.923 0.538 CB 1.643 27 residues pruned to eliminate duplicates Z: 43 39.916 2.252 1.021 0.476 0.905 0.500 CB 1.532 43 residues pruned to eliminate duplicates Z: 27 46.370 2.301 1.315 0.609 0.923 0.423 CB 1.668 27 residues pruned to eliminate duplicates Z: 25 47.457 2.305 1.275 0.657 0.958 0.500 CA 1.666 25 residues pruned to eliminate duplicates Z: 42 44.242 2.233 1.081 0.504 0.927 0.439 CA 1.599 42 residues pruned to eliminate duplicates Z: 27 42.188 2.208 1.153 0.660 0.885 0.577 CA 1.695 27 residues pruned to eliminate duplicates Z: 27 42.919 2.213 1.198 0.623 0.962 0.577 CA 1.602 27 residues pruned to eliminate duplicates Z: 53 47.432 2.266 1.047 0.502 0.904 0.442 CB 1.565 67 residues pruned to eliminate duplicates Z: 27 42.260 2.269 1.171 0.635 0.923 0.577 CB 1.605 27 residues pruned to eliminate duplicates Z: 37 42.662 2.233 0.967 0.588 0.889 0.639 CB 1.674 37 residues pruned to eliminate duplicates Z: 54 46.161 2.249 0.920 0.528 0.906 0.604 CB 1.577 63 residues pruned to eliminate duplicates Z: 6 3.094 1.774 0.134 0.370 0.600 0.200 C 1.317 6 residues pruned to eliminate duplicates Z: 22 15.349 1.862 0.755 0.398 0.857 0.619 CB 1.332 22 residues pruned to eliminate duplicates Z: 17 21.912 2.136 0.712 0.539 0.938 0.750 CB 1.538 17 residues pruned to eliminate duplicates Z: 55 44.520 2.225 0.953 0.510 0.870 0.648 CB 1.585 56 residues pruned to eliminate duplicates Z: 7 11.151 2.113 0.625 0.462 1.000 0.833 CA 1.379 7 residues pruned to eliminate duplicates Z: 55 43.397 2.232 0.920 0.506 0.889 0.537 CB 1.541 55 residues pruned to eliminate duplicates Z: 20 17.081 2.077 0.692 0.409 0.789 0.632 CA 1.554 20 residues pruned to eliminate duplicates Z: 42 47.798 2.198 1.089 0.596 0.927 0.659 CA 1.601 41 residues pruned to eliminate duplicates Z: 6 6.803 1.714 0.789 0.370 0.800 0.800 CA 1.425 6 residues pruned to eliminate duplicates Z: 41 32.865 2.285 0.824 0.412 0.850 0.525 CB 1.609 41 residues pruned to eliminate duplicates Z: 35 32.611 2.273 0.828 0.407 0.941 0.559 CB 1.576 35 residues pruned to eliminate duplicates Z: 42 32.611 2.253 0.762 0.402 0.902 0.512 CB 1.577 42 residues pruned to eliminate duplicates Z: 41 34.969 2.275 0.818 0.413 0.925 0.575 CB 1.582 41 residues pruned to eliminate duplicates Z: 41 39.859 2.301 0.895 0.445 0.950 0.525 CB 1.610 42 residues pruned to eliminate duplicates Z: 10 23.259 2.240 0.757 0.687 1.000 0.444 CB 1.659 10 residues pruned to eliminate duplicates Z: 42 30.715 2.210 0.719 0.372 0.927 0.537 CB 1.562 42 residues pruned to eliminate duplicates Z: 33 28.934 2.271 0.864 0.396 0.844 0.469 CB 1.598 33 residues pruned to eliminate duplicates Z: 31 36.240 2.379 0.941 0.410 0.933 0.633 CB 1.688 31 residues pruned to eliminate duplicates Z: 41 32.592 2.294 0.807 0.380 0.875 0.575 CB 1.615 41 residues pruned to eliminate duplicates Z: 41 35.745 2.271 0.897 0.399 0.925 0.600 CB 1.578 41 residues pruned to eliminate duplicates Z: 27 32.574 2.266 0.777 0.489 1.000 0.654 CB 1.603 27 residues pruned to eliminate duplicates Z: 42 33.952 2.264 0.850 0.382 0.927 0.488 CB 1.550 42 residues pruned to eliminate duplicates Z: 35 32.416 2.262 0.887 0.387 0.912 0.529 CB 1.610 35 residues pruned to eliminate duplicates Z: 41 33.518 2.289 0.789 0.369 0.925 0.550 CB 1.611 41 residues pruned to eliminate duplicates Z: 42 32.693 2.256 0.813 0.382 0.902 0.537 CB 1.569 42 residues pruned to eliminate duplicates Z: 41 35.278 2.259 0.859 0.393 0.950 0.500 CB 1.565 41 residues pruned to eliminate duplicates Z: 14 15.405 2.270 0.712 0.368 0.769 0.615 CB 1.646 14 residues pruned to eliminate duplicates Z: 42 32.868 2.240 0.886 0.400 0.854 0.439 CB 1.581 42 residues pruned to eliminate duplicates Z: 32 32.067 2.278 0.838 0.419 0.968 0.387 CB 1.547 32 residues pruned to eliminate duplicates Z: 41 36.392 2.288 0.794 0.406 0.950 0.550 CB 1.630 41 residues pruned to eliminate duplicates Z: 42 34.456 2.257 0.771 0.392 0.951 0.537 CB 1.587 42 residues pruned to eliminate duplicates Z: 41 35.255 2.267 0.799 0.407 0.950 0.525 CB 1.585 41 residues pruned to eliminate duplicates Z: 42 31.254 2.246 0.789 0.379 0.878 0.488 CB 1.574 42 residues pruned to eliminate duplicates Z: 19 9.627 1.885 0.825 0.265 0.722 0.389 CB 1.194 19 residues pruned to eliminate duplicates Z: 42 34.034 2.242 0.865 0.382 0.927 0.537 CB 1.554 42 residues pruned to eliminate duplicates Z: 41 38.326 2.282 0.861 0.404 0.975 0.600 CB 1.619 41 residues pruned to eliminate duplicates Z: 42 33.500 2.254 0.744 0.407 0.927 0.512 CB 1.585 42 residues pruned to eliminate duplicates Z: 42 31.781 2.250 0.830 0.385 0.902 0.463 CB 1.508 42 residues pruned to eliminate duplicates Z: 41 38.193 2.293 0.836 0.416 0.975 0.575 CB 1.607 41 residues pruned to eliminate duplicates Z: 42 36.894 2.245 0.827 0.459 0.927 0.561 CB 1.581 42 residues pruned to eliminate duplicates Z: 41 33.251 2.218 0.838 0.449 0.900 0.500 CB 1.511 41 residues pruned to eliminate duplicates Z: 10 12.410 1.983 0.870 0.436 1.000 0.556 CB 1.192 10 residues pruned to eliminate duplicates 118 residues left after pruning, divided into chains as follows: A: 23 B: 88 C: 7 CC for partial structure against native data = 36.75 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.448, Connect. = 0.735 for dens.mod. cycle 1 = 0.300, Contrast = 0.529, Connect. = 0.764 for dens.mod. cycle 2 = 0.300, Contrast = 0.644, Connect. = 0.796 for dens.mod. cycle 3 = 0.300, Contrast = 0.660, Connect. = 0.800 for dens.mod. cycle 4 = 0.300, Contrast = 0.675, Connect. = 0.803 for dens.mod. cycle 5 = 0.300, Contrast = 0.680, Connect. = 0.806 for dens.mod. cycle 6 = 0.300, Contrast = 0.687, Connect. = 0.808 for dens.mod. cycle 7 = 0.300, Contrast = 0.689, Connect. = 0.809 for dens.mod. cycle 8 = 0.300, Contrast = 0.692, Connect. = 0.810 for dens.mod. cycle 9 = 0.300, Contrast = 0.693, Connect. = 0.811 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1009 peaks > 0.5 sigma used to seed fragment search Space for about 200 unique residues taking solvent into account 203 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 39 37.256 2.297 0.881 0.538 0.842 0.579 CB 1.600 B: 7 11.125 2.205 0.364 0.793 0.833 0.500 CA 1.401 C: 27 34.114 2.294 0.885 0.507 0.962 0.654 CB 1.597 7 residues pruned to eliminate duplicates D: 13 20.204 2.230 0.942 0.379 1.000 0.750 CB 1.532 13 residues pruned to eliminate duplicates E: 37 36.490 2.349 0.778 0.451 0.917 0.500 CB 1.669 27 residues pruned to eliminate duplicates F: 31 34.387 2.332 0.733 0.465 0.933 0.567 CB 1.725 31 residues pruned to eliminate duplicates G: 14 29.904 2.243 0.979 0.833 0.923 0.692 CB 1.519 14 residues pruned to eliminate duplicates H: 40 35.178 2.304 0.856 0.436 0.897 0.564 CB 1.568 39 residues pruned to eliminate duplicates I: 12 12.502 2.212 0.614 0.405 0.818 0.273 CA 1.426 12 residues pruned to eliminate duplicates J: 24 28.386 2.217 0.853 0.496 0.957 0.522 CA 1.512 24 residues pruned to eliminate duplicates K: 9 9.225 2.088 0.501 0.785 0.625 0.500 CA 1.295 9 residues pruned to eliminate duplicates L: 9 12.521 2.078 0.765 0.523 0.875 0.625 CA 1.348 9 residues pruned to eliminate duplicates M: 13 34.313 2.317 0.937 0.920 1.000 0.417 CA 1.554 13 residues pruned to eliminate duplicates N: 9 14.692 2.221 0.254 0.697 1.000 0.625 CB 1.558 O: 12 39.839 2.416 1.134 0.913 1.000 0.545 CA 1.648 12 residues pruned to eliminate duplicates P: 27 38.805 2.313 0.956 0.623 0.923 0.692 CA 1.623 27 residues pruned to eliminate duplicates Q: 24 12.372 2.011 0.421 0.429 0.783 0.435 CB 1.241 10 residues pruned to eliminate duplicates R: 9 15.543 2.165 0.262 0.767 1.000 0.625 CB 1.587 9 residues pruned to eliminate duplicates S: 21 10.986 2.022 0.640 0.306 0.750 0.400 CB 1.225 21 residues pruned to eliminate duplicates T: 43 39.474 2.217 0.914 0.527 0.881 0.619 CB 1.586 27 residues pruned to eliminate duplicates U: 8 9.504 2.052 0.479 0.454 1.000 0.714 CB 1.241 8 residues pruned to eliminate duplicates V: 11 14.904 1.979 1.030 0.430 0.800 0.500 CA 1.576 11 residues pruned to eliminate duplicates W: 10 8.307 1.850 0.346 0.398 0.889 0.667 CB 1.393 10 residues pruned to eliminate duplicates X: 13 44.266 2.278 1.570 0.943 1.000 0.667 CA 1.513 13 residues pruned to eliminate duplicates Y: 13 10.633 1.938 0.823 0.270 0.833 0.333 CA 1.354 Z: 13 10.328 2.031 0.567 0.279 0.833 0.333 CA 1.442 13 residues pruned to eliminate duplicates Z: 14 37.404 2.272 1.358 0.873 0.923 0.692 CA 1.528 14 residues pruned to eliminate duplicates Z: 41 27.113 2.255 0.597 0.356 0.900 0.525 CB 1.544 41 residues pruned to eliminate duplicates Z: 9 15.819 2.163 0.246 0.776 1.000 0.625 CB 1.626 9 residues pruned to eliminate duplicates Z: 7 10.802 2.258 0.544 0.816 0.667 0.500 CA 1.442 7 residues pruned to eliminate duplicates Z: 15 29.606 2.154 1.386 0.835 0.929 0.643 CA 1.242 15 residues pruned to eliminate duplicates Z: 12 27.420 2.318 0.695 0.899 1.000 0.818 CA 1.505 12 residues pruned to eliminate duplicates Z: 25 34.910 2.410 0.685 0.500 1.000 0.708 CB 1.755 25 residues pruned to eliminate duplicates Z: 39 40.339 2.293 1.010 0.512 0.895 0.553 CB 1.568 39 residues pruned to eliminate duplicates Z: 14 23.282 2.158 0.863 0.885 0.846 0.692 CA 1.371 14 residues pruned to eliminate duplicates Z: 42 36.461 2.235 0.843 0.465 0.927 0.488 CB 1.545 42 residues pruned to eliminate duplicates Z: 6 4.189 1.530 0.456 0.770 0.800 0.800 CA 0.828 6 residues pruned to eliminate duplicates Z: 32 24.307 2.241 0.708 0.416 0.806 0.419 CB 1.543 32 residues pruned to eliminate duplicates Z: 39 33.791 2.329 0.749 0.411 0.921 0.553 CB 1.604 39 residues pruned to eliminate duplicates Z: 6 4.930 1.958 0.387 0.543 0.600 0.400 CB 1.296 6 residues pruned to eliminate duplicates Z: 41 34.062 2.262 0.742 0.407 0.975 0.525 CB 1.546 41 residues pruned to eliminate duplicates Z: 44 25.444 2.128 0.842 0.405 0.791 0.488 CB 1.383 80 residues pruned to eliminate duplicates Z: 32 17.214 2.006 0.606 0.431 0.806 0.484 CB 1.278 Z: 21 12.803 1.901 0.766 0.346 0.900 0.700 CB 1.121 Z: 8 18.624 2.258 0.500 0.743 1.000 0.571 CB 1.672 19 residues pruned to eliminate duplicates Z: 10 16.446 2.081 0.884 0.471 1.000 0.889 CB 1.439 10 residues pruned to eliminate duplicates Z: 9 9.860 2.042 0.203 0.846 1.000 0.375 CA 1.054 9 residues pruned to eliminate duplicates Z: 27 39.757 2.285 1.073 0.605 0.923 0.577 CA 1.614 27 residues pruned to eliminate duplicates Z: 14 20.472 2.147 0.668 0.855 1.000 0.769 CA 1.170 14 residues pruned to eliminate duplicates Z: 55 34.736 2.145 0.867 0.467 0.833 0.556 CB 1.464 55 residues pruned to eliminate duplicates Z: 26 22.039 2.055 0.761 0.485 0.880 0.520 CB 1.405 21 residues pruned to eliminate duplicates Z: 6 8.491 1.730 0.487 0.766 1.000 0.600 N 1.166 6 residues pruned to eliminate duplicates Z: 33 37.929 2.332 0.927 0.435 0.938 0.594 CA 1.702 33 residues pruned to eliminate duplicates Z: 15 25.895 2.143 0.850 0.849 0.929 0.500 CA 1.394 15 residues pruned to eliminate duplicates Z: 13 14.743 1.976 0.712 0.498 1.000 0.667 CB 1.261 14 residues pruned to eliminate duplicates Z: 41 42.371 2.228 0.957 0.584 0.900 0.600 CB 1.574 42 residues pruned to eliminate duplicates Z: 27 32.923 2.274 0.883 0.605 0.885 0.654 CB 1.543 27 residues pruned to eliminate duplicates Z: 14 25.071 2.133 0.901 0.895 0.923 0.846 CA 1.332 14 residues pruned to eliminate duplicates Z: 13 38.614 2.321 1.141 0.944 1.000 0.333 CA 1.554 13 residues pruned to eliminate duplicates Z: 6 6.260 1.524 0.634 0.738 0.800 0.600 CA 1.135 Z: 7 11.432 2.261 0.469 0.849 0.667 0.333 CB 1.562 7 residues pruned to eliminate duplicates Z: 6 6.477 1.737 0.337 0.804 0.800 0.800 N 1.196 6 residues pruned to eliminate duplicates Z: 15 18.662 2.069 0.689 0.466 0.929 0.714 CB 1.591 15 residues pruned to eliminate duplicates Z: 23 18.130 2.066 0.566 0.477 0.864 0.545 CB 1.416 23 residues pruned to eliminate duplicates Z: 20 14.192 2.050 0.648 0.388 0.895 0.526 CB 1.213 20 residues pruned to eliminate duplicates Z: 57 40.413 2.139 0.945 0.509 0.875 0.679 CB 1.470 80 residues pruned to eliminate duplicates Z: 12 19.617 2.243 0.934 0.394 1.000 0.727 CB 1.525 12 residues pruned to eliminate duplicates Z: 23 9.570 1.565 0.783 0.386 0.864 0.409 CB 0.956 23 residues pruned to eliminate duplicates Z: 14 12.701 2.037 0.612 0.427 1.000 0.462 CB 1.157 14 residues pruned to eliminate duplicates Z: 54 44.488 2.261 0.888 0.514 0.887 0.623 CB 1.592 54 residues pruned to eliminate duplicates Z: 8 7.869 1.952 1.132 0.335 0.571 0.429 CA 1.499 Z: 6 5.448 1.887 0.236 0.410 0.800 0.600 N 1.435 Z: 37 31.012 2.295 0.652 0.433 0.889 0.528 CB 1.645 37 residues pruned to eliminate duplicates Z: 55 46.068 2.244 0.920 0.513 0.889 0.556 CB 1.615 55 residues pruned to eliminate duplicates Z: 25 35.826 2.347 0.925 0.566 0.875 0.708 CA 1.736 25 residues pruned to eliminate duplicates Z: 16 20.926 2.222 0.947 0.444 0.933 0.467 CB 1.417 16 residues pruned to eliminate duplicates Z: 18 18.599 2.264 0.629 0.368 0.941 0.647 CB 1.497 18 residues pruned to eliminate duplicates Z: 6 11.555 2.168 0.746 0.856 0.800 0.400 CA 1.259 6 residues pruned to eliminate duplicates Z: 23 12.401 2.028 0.737 0.252 0.773 0.364 CB 1.291 23 residues pruned to eliminate duplicates Z: 27 19.937 2.071 0.723 0.493 0.846 0.500 CB 1.305 27 residues pruned to eliminate duplicates Z: 10 12.871 1.901 0.926 0.480 0.889 0.556 CB 1.345 10 residues pruned to eliminate duplicates Z: 22 13.093 1.930 0.640 0.365 0.857 0.619 CB 1.217 28 residues pruned to eliminate duplicates Z: 6 5.627 1.788 0.492 0.471 1.000 0.800 CA 0.971 6 residues pruned to eliminate duplicates Z: 7 14.277 2.320 0.168 0.756 1.000 0.667 CB 1.712 7 residues pruned to eliminate duplicates Z: 27 32.343 2.308 0.802 0.461 0.962 0.615 CA 1.651 27 residues pruned to eliminate duplicates Z: 28 18.150 1.997 0.720 0.452 0.815 0.481 CB 1.311 28 residues pruned to eliminate duplicates Z: 33 35.341 2.186 0.917 0.556 0.906 0.625 CA 1.559 41 residues pruned to eliminate duplicates Z: 49 31.284 2.119 0.942 0.410 0.875 0.542 CB 1.379 47 residues pruned to eliminate duplicates Z: 6 3.421 1.571 -0.227 0.424 1.000 0.600 O 1.362 Z: 41 37.051 2.273 0.871 0.413 0.950 0.575 CB 1.588 39 residues pruned to eliminate duplicates Z: 41 30.702 2.243 0.639 0.401 0.975 0.600 CB 1.503 41 residues pruned to eliminate duplicates Z: 24 20.844 2.053 0.784 0.504 0.826 0.435 CB 1.432 Z: 40 31.226 2.111 0.849 0.509 0.846 0.487 CB 1.500 40 residues pruned to eliminate duplicates Z: 20 13.268 1.968 0.686 0.290 0.895 0.632 CB 1.299 20 residues pruned to eliminate duplicates Z: 15 20.394 1.988 0.859 0.556 0.929 0.786 CA 1.503 15 residues pruned to eliminate duplicates Z: 18 15.516 2.006 0.292 0.464 1.000 0.647 CA 1.507 18 residues pruned to eliminate duplicates Z: 8 2.983 1.555 -0.033 0.414 0.714 0.429 N 1.148 7 residues pruned to eliminate duplicates Z: 28 36.138 2.395 0.721 0.493 0.926 0.667 CA 1.835 28 residues pruned to eliminate duplicates Z: 10 15.211 2.168 0.432 0.480 1.000 0.556 CA 1.667 10 residues pruned to eliminate duplicates Z: 17 22.581 2.082 0.801 0.527 0.938 0.750 CB 1.564 16 residues pruned to eliminate duplicates 6 1.658 1.345 -0.005 0.358 0.600 0.400 O 1.076 ? Z: 6 2.591 1.492 0.024 0.404 1.000 1.000 CB 0.839 Z: 6 2.086 1.429 0.136 0.313 0.800 0.400 CB 0.884 Z: 9 19.827 2.131 0.579 0.804 1.000 0.625 CA 1.598 9 residues pruned to eliminate duplicates Z: 9 14.416 1.980 0.725 0.842 1.000 0.750 CA 1.112 9 residues pruned to eliminate duplicates Z: 9 7.532 1.803 0.710 0.380 0.875 0.625 CB 1.122 9 residues pruned to eliminate duplicates Z: 42 43.721 2.188 0.947 0.555 0.976 0.537 CB 1.558 42 residues pruned to eliminate duplicates Z: 6 2.486 1.610 0.019 0.510 0.600 0.400 CB 1.119 Z: 6 6.547 1.897 0.429 0.657 0.800 0.400 CA 1.167 6 residues pruned to eliminate duplicates Z: 7 4.299 1.635 0.437 0.546 0.833 0.500 CB 0.857 Z: 22 17.345 2.044 0.408 0.562 0.905 0.476 CB 1.369 46 residues pruned to eliminate duplicates Z: 11 9.406 1.945 0.521 0.418 0.800 0.600 CA 1.368 Z: 6 3.159 1.198 0.260 0.847 0.800 0.800 N 0.868 Z: 9 8.744 2.071 0.712 0.449 0.875 0.500 CB 1.050 18 residues pruned to eliminate duplicates Z: 24 36.059 2.246 0.991 0.710 0.957 0.652 CA 1.453 24 residues pruned to eliminate duplicates Z: 6 7.827 1.642 0.650 0.676 1.000 0.600 N 1.099 Z: 18 6.922 1.827 0.301 0.299 0.824 0.765 CB 1.073 18 residues pruned to eliminate duplicates Z: 62 45.961 2.311 0.774 0.520 0.885 0.525 CB 1.590 97 residues pruned to eliminate duplicates Z: 41 32.612 2.248 0.689 0.421 0.950 0.575 CB 1.552 41 residues pruned to eliminate duplicates Z: 21 14.697 1.928 1.030 0.434 0.800 0.650 CB 1.124 Z: 18 13.485 2.115 0.537 0.300 0.882 0.471 CB 1.424 18 residues pruned to eliminate duplicates Z: 39 39.000 2.250 0.865 0.579 0.895 0.579 CA 1.562 39 residues pruned to eliminate duplicates Z: 20 17.634 2.104 0.725 0.382 0.842 0.421 CB 1.500 20 residues pruned to eliminate duplicates Z: 26 16.661 1.840 0.756 0.421 0.920 0.480 CB 1.217 Z: 7 10.544 2.218 0.603 0.452 0.833 0.500 CB 1.526 7 residues pruned to eliminate duplicates 6 1.602 1.321 0.746 0.300 0.600 0.400 N 0.647 ? Z: 10 14.641 2.009 0.465 0.698 0.889 0.556 CB 1.556 21 residues pruned to eliminate duplicates Z: 14 14.746 2.005 0.821 0.338 0.923 0.462 CA 1.448 14 residues pruned to eliminate duplicates Z: 33 29.711 2.178 0.806 0.552 0.844 0.531 CB 1.505 33 residues pruned to eliminate duplicates Z: 16 13.394 2.061 0.314 0.564 0.867 0.533 CA 1.385 16 residues pruned to eliminate duplicates Z: 41 37.335 2.214 0.875 0.535 0.925 0.550 CA 1.485 41 residues pruned to eliminate duplicates Z: 8 3.183 1.365 0.455 0.290 0.857 0.429 CB 0.895 Z: 12 6.217 1.844 0.474 0.349 0.727 0.545 CB 1.117 17 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 12 16.022 2.021 0.392 0.606 1.000 0.727 CB 1.552 12 residues pruned to eliminate duplicates Z: 16 12.209 2.021 0.378 0.540 0.867 0.467 CB 1.256 16 residues pruned to eliminate duplicates Z: 19 14.094 1.966 0.550 0.462 0.889 0.333 CB 1.274 19 residues pruned to eliminate duplicates Z: 25 13.731 1.840 0.512 0.396 0.833 0.417 CB 1.349 25 residues pruned to eliminate duplicates Z: 17 15.004 1.957 0.645 0.509 0.875 0.500 CB 1.319 17 residues pruned to eliminate duplicates Z: 16 15.479 2.060 0.565 0.544 0.867 0.533 CB 1.370 16 residues pruned to eliminate duplicates Z: 25 16.748 1.929 0.688 0.383 0.833 0.417 CB 1.428 23 residues pruned to eliminate duplicates Z: 8 16.507 2.262 0.567 0.777 0.857 0.571 CB 1.608 8 residues pruned to eliminate duplicates Z: 15 15.711 2.080 0.380 0.545 1.000 0.429 CB 1.400 15 residues pruned to eliminate duplicates Z: 14 12.416 2.077 0.264 0.625 0.923 0.462 CB 1.264 14 residues pruned to eliminate duplicates Z: 18 16.994 1.926 0.328 0.555 1.000 0.294 CB 1.527 18 residues pruned to eliminate duplicates Z: 17 15.259 2.026 0.321 0.525 0.938 0.438 CB 1.484 17 residues pruned to eliminate duplicates Z: 22 17.440 2.129 0.519 0.490 0.905 0.476 CB 1.313 22 residues pruned to eliminate duplicates Z: 35 22.057 2.038 0.576 0.423 0.941 0.559 CB 1.355 35 residues pruned to eliminate duplicates Z: 36 17.511 2.022 0.599 0.404 0.886 0.429 CB 1.143 36 residues pruned to eliminate duplicates Z: 25 14.738 2.027 0.582 0.417 0.750 0.458 CB 1.363 25 residues pruned to eliminate duplicates Z: 25 20.325 2.088 0.695 0.439 0.875 0.500 CB 1.427 25 residues pruned to eliminate duplicates Z: 47 36.768 2.131 0.854 0.516 0.913 0.543 CB 1.479 91 residues pruned to eliminate duplicates Z: 21 17.431 2.005 0.744 0.367 0.950 0.600 CB 1.354 Z: 6 3.400 1.765 0.243 0.266 0.800 0.800 CB 1.130 6 residues pruned to eliminate duplicates Z: 32 30.746 2.319 0.899 0.358 0.903 0.581 CB 1.619 32 residues pruned to eliminate duplicates Z: 40 32.278 2.308 0.755 0.417 0.872 0.513 CB 1.596 40 residues pruned to eliminate duplicates Z: 17 25.689 2.317 0.886 0.401 1.000 0.625 CB 1.631 17 residues pruned to eliminate duplicates Z: 33 33.346 2.338 0.715 0.414 0.969 0.594 CB 1.661 33 residues pruned to eliminate duplicates Z: 40 32.538 2.317 0.714 0.410 0.872 0.513 CB 1.654 40 residues pruned to eliminate duplicates Z: 25 37.509 2.404 0.781 0.580 0.958 0.625 CA 1.728 25 residues pruned to eliminate duplicates Z: 29 36.510 2.429 0.839 0.473 0.893 0.571 CB 1.779 29 residues pruned to eliminate duplicates Z: 40 33.322 2.298 0.699 0.428 0.923 0.564 CB 1.596 40 residues pruned to eliminate duplicates Z: 39 34.998 2.346 0.817 0.409 0.895 0.553 CB 1.637 39 residues pruned to eliminate duplicates Z: 25 34.103 2.423 0.710 0.497 0.958 0.500 CA 1.758 25 residues pruned to eliminate duplicates Z: 41 30.618 2.275 0.740 0.356 0.900 0.625 CB 1.588 41 residues pruned to eliminate duplicates Z: 41 28.704 2.271 0.595 0.365 0.925 0.475 CB 1.565 41 residues pruned to eliminate duplicates Z: 36 34.484 2.387 0.680 0.412 0.943 0.514 CB 1.689 36 residues pruned to eliminate duplicates Z: 41 31.884 2.274 0.718 0.369 0.950 0.500 CB 1.564 41 residues pruned to eliminate duplicates Z: 40 37.243 2.327 0.815 0.414 0.974 0.615 CB 1.586 40 residues pruned to eliminate duplicates Z: 40 33.823 2.311 0.810 0.380 0.923 0.538 CB 1.594 40 residues pruned to eliminate duplicates Z: 31 29.498 2.268 0.828 0.419 0.867 0.500 CB 1.631 31 residues pruned to eliminate duplicates Z: 32 29.947 2.225 0.858 0.386 0.968 0.516 CB 1.518 32 residues pruned to eliminate duplicates Z: 33 33.546 2.339 0.830 0.399 0.938 0.562 CB 1.645 33 residues pruned to eliminate duplicates Z: 41 33.455 2.282 0.756 0.412 0.900 0.575 CB 1.609 41 residues pruned to eliminate duplicates Z: 41 35.809 2.289 0.767 0.397 0.975 0.525 CB 1.600 41 residues pruned to eliminate duplicates Z: 40 32.274 2.318 0.767 0.419 0.872 0.615 CB 1.575 40 residues pruned to eliminate duplicates Z: 41 36.295 2.297 0.813 0.425 0.925 0.575 CB 1.611 40 residues pruned to eliminate duplicates Z: 7 10.939 2.059 0.862 0.398 1.000 0.667 CA 1.296 7 residues pruned to eliminate duplicates Z: 41 30.778 2.255 0.659 0.356 0.950 0.500 CB 1.600 41 residues pruned to eliminate duplicates Z: 41 35.043 2.275 0.803 0.415 0.950 0.475 CB 1.553 41 residues pruned to eliminate duplicates Z: 40 32.688 2.313 0.687 0.407 0.923 0.513 CB 1.602 40 residues pruned to eliminate duplicates Z: 41 33.355 2.283 0.728 0.414 0.925 0.575 CB 1.581 41 residues pruned to eliminate duplicates Z: 40 35.124 2.311 0.754 0.404 0.949 0.590 CB 1.617 40 residues pruned to eliminate duplicates Z: 42 31.052 2.245 0.745 0.390 0.878 0.537 CB 1.585 42 residues pruned to eliminate duplicates Z: 39 34.712 2.352 0.691 0.415 0.947 0.553 CB 1.634 39 residues pruned to eliminate duplicates Z: 59 32.484 2.286 0.588 0.380 0.879 0.414 CB 1.519 59 residues pruned to eliminate duplicates Z: 46 36.388 2.349 0.646 0.439 0.911 0.533 CB 1.639 46 residues pruned to eliminate duplicates Z: 46 38.191 2.336 0.733 0.445 0.911 0.533 CB 1.633 46 residues pruned to eliminate duplicates Z: 74 45.392 2.288 0.709 0.485 0.890 0.548 CB 1.550 74 residues pruned to eliminate duplicates Z: 26 21.875 2.201 0.836 0.443 0.840 0.480 CB 1.366 26 residues pruned to eliminate duplicates Z: 12 11.208 2.130 0.575 0.440 0.727 0.455 CA 1.474 12 residues pruned to eliminate duplicates Z: 10 13.212 2.303 0.625 0.429 0.778 0.333 CA 1.628 10 residues pruned to eliminate duplicates Z: 26 21.009 2.192 0.720 0.431 0.880 0.480 CB 1.360 26 residues pruned to eliminate duplicates Z: 14 11.644 2.070 0.559 0.380 0.846 0.308 CA 1.344 14 residues pruned to eliminate duplicates Z: 39 33.479 2.267 0.774 0.516 0.868 0.579 CB 1.531 39 residues pruned to eliminate duplicates Z: 14 10.642 2.122 0.451 0.375 0.769 0.385 CA 1.425 14 residues pruned to eliminate duplicates Z: 49 24.539 2.085 0.754 0.379 0.854 0.583 CB 1.290 70 residues pruned to eliminate duplicates Z: 40 33.704 2.225 0.769 0.499 0.872 0.513 CA 1.574 40 residues pruned to eliminate duplicates Z: 45 34.231 2.179 0.895 0.486 0.841 0.500 CB 1.507 45 residues pruned to eliminate duplicates Z: 24 31.849 2.275 0.960 0.509 0.957 0.609 CA 1.543 24 residues pruned to eliminate duplicates Z: 29 36.524 2.247 1.063 0.599 0.893 0.607 CB 1.518 29 residues pruned to eliminate duplicates Z: 44 38.751 2.181 0.924 0.492 0.907 0.488 CB 1.565 44 residues pruned to eliminate duplicates Z: 35 28.928 2.124 0.966 0.534 0.765 0.471 CA 1.503 35 residues pruned to eliminate duplicates Z: 40 36.242 2.246 0.819 0.507 0.897 0.538 CA 1.572 40 residues pruned to eliminate duplicates Z: 42 37.555 2.233 0.922 0.476 0.878 0.390 CB 1.594 42 residues pruned to eliminate duplicates Z: 40 33.581 2.209 0.915 0.513 0.821 0.538 CA 1.529 40 residues pruned to eliminate duplicates Z: 60 40.842 2.173 0.856 0.496 0.881 0.610 CB 1.502 60 residues pruned to eliminate duplicates Z: 26 37.920 2.311 0.859 0.644 0.960 0.720 CA 1.608 26 residues pruned to eliminate duplicates Z: 25 37.912 2.303 0.981 0.652 0.958 0.750 CA 1.537 25 residues pruned to eliminate duplicates Z: 41 36.705 2.269 0.940 0.491 0.850 0.575 CB 1.565 41 residues pruned to eliminate duplicates Z: 25 37.571 2.308 0.807 0.652 0.958 0.708 CA 1.666 25 residues pruned to eliminate duplicates Z: 26 39.479 2.333 1.053 0.616 0.920 0.600 CA 1.606 26 residues pruned to eliminate duplicates Z: 40 39.931 2.251 1.005 0.517 0.872 0.615 CA 1.598 40 residues pruned to eliminate duplicates Z: 25 40.166 2.337 1.032 0.673 0.917 0.583 CA 1.606 25 residues pruned to eliminate duplicates Z: 40 33.627 2.217 0.800 0.481 0.872 0.487 CB 1.578 40 residues pruned to eliminate duplicates Z: 39 41.735 2.293 0.924 0.548 0.895 0.474 CB 1.637 39 residues pruned to eliminate duplicates Z: 38 39.100 2.285 0.939 0.499 0.892 0.486 CB 1.628 38 residues pruned to eliminate duplicates Z: 25 51.197 2.354 1.195 0.667 1.000 0.583 CA 1.733 25 residues pruned to eliminate duplicates Z: 40 41.163 2.284 1.014 0.493 0.923 0.487 CB 1.563 40 residues pruned to eliminate duplicates Z: 40 41.959 2.260 1.018 0.508 0.923 0.538 CB 1.583 40 residues pruned to eliminate duplicates Z: 40 36.212 2.124 0.843 0.521 0.949 0.641 CA 1.529 40 residues pruned to eliminate duplicates Z: 42 43.788 2.256 0.919 0.560 0.927 0.561 CB 1.608 42 residues pruned to eliminate duplicates Z: 41 46.274 2.262 0.917 0.593 0.925 0.750 CB 1.669 41 residues pruned to eliminate duplicates Z: 37 37.546 2.188 0.862 0.562 0.889 0.639 CB 1.627 37 residues pruned to eliminate duplicates Z: 19 22.445 2.096 0.735 0.430 0.944 0.667 CB 1.656 19 residues pruned to eliminate duplicates Z: 38 38.338 2.179 0.945 0.574 0.892 0.622 CA 1.552 38 residues pruned to eliminate duplicates Z: 45 28.504 2.075 0.948 0.404 0.864 0.523 CB 1.362 45 residues pruned to eliminate duplicates Z: 57 40.546 2.202 0.849 0.479 0.875 0.643 CB 1.553 57 residues pruned to eliminate duplicates Z: 37 41.516 2.206 0.980 0.536 0.944 0.694 CB 1.619 16 residues pruned to eliminate duplicates Z: 6 4.366 1.773 0.752 0.328 0.800 0.600 CA 0.949 6 residues pruned to eliminate duplicates Z: 28 14.655 1.895 0.740 0.320 0.778 0.481 CB 1.341 28 residues pruned to eliminate duplicates Z: 18 22.990 2.108 0.834 0.489 0.941 0.706 CB 1.551 18 residues pruned to eliminate duplicates Z: 20 17.601 2.011 0.818 0.447 0.789 0.579 CA 1.478 20 residues pruned to eliminate duplicates Z: 43 40.387 2.223 0.960 0.543 0.881 0.643 CB 1.556 43 residues pruned to eliminate duplicates Z: 22 18.290 1.950 0.777 0.453 0.857 0.619 CA 1.411 22 residues pruned to eliminate duplicates Z: 40 51.280 2.278 1.159 0.590 0.949 0.718 CA 1.614 40 residues pruned to eliminate duplicates Z: 41 47.720 2.292 1.052 0.575 0.925 0.700 CB 1.613 41 residues pruned to eliminate duplicates Z: 41 26.343 2.125 0.717 0.408 0.850 0.650 CB 1.479 41 residues pruned to eliminate duplicates Z: 9 3.714 1.622 0.251 0.374 0.750 0.500 C 0.988 100 residues left after pruning, divided into chains as follows: A: 4 B: 90 C: 6 CC for partial structure against native data = 31.02 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 2 used as input for final density modification = 0.300, Contrast = 0.467, Connect. = 0.728 for dens.mod. cycle 1 = 0.300, Contrast = 0.549, Connect. = 0.760 for dens.mod. cycle 2 = 0.300, Contrast = 0.654, Connect. = 0.792 for dens.mod. cycle 3 = 0.300, Contrast = 0.668, Connect. = 0.797 for dens.mod. cycle 4 = 0.300, Contrast = 0.681, Connect. = 0.801 for dens.mod. cycle 5 = 0.300, Contrast = 0.687, Connect. = 0.804 for dens.mod. cycle 6 = 0.300, Contrast = 0.692, Connect. = 0.806 for dens.mod. cycle 7 = 0.300, Contrast = 0.694, Connect. = 0.808 for dens.mod. cycle 8 = 0.300, Contrast = 0.696, Connect. = 0.809 for dens.mod. cycle 9 = 0.300, Contrast = 0.696, Connect. = 0.809 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 0.744 0.731 0.732 0.704 0.692 0.698 0.742 0.758 0.771 0.746 0.908 0.873 0.883 0.852 0.843 0.849 0.886 0.924 0.941 0.916 N 1441 1429 1491 1416 1396 1517 1390 1522 1319 1424 Estimated mean FOM = 0.731 Pseudo-free CC = 75.97 % Best trace (cycle 2 with CC 46.58%) was saved as ./1vkb-1.9-parrot-noncs/1vkb-1.9-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.5 - Setup, data input and phasing 1.5 - FFTs and peak-searches 10.1 - Sphere of influence 0.1 - Rest of density modification 0.0 - Alpha-helix search 409.0 - Tripeptide search 2693.8 - 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 22:38:21 Total time: 3118.65 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 52.2 Used memory is bytes: 24307336