null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 15:02:57 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: ./2o8q-2.5-parrot-hancs/2o8q-2.5-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./2o8q-2.5-parrot-hancs/2o8q-2.5-parrot-hancs.ins Phases from ./2o8q-2.5-parrot-hancs/2o8q-2.5-parrot-hancs.phi Native data from ./2o8q-2.5-parrot-hancs/2o8q-2.5-parrot-hancs.hkl Listing output to ./2o8q-2.5-parrot-hancs/2o8q-2.5-parrot-hancs.lst Phases output to ./2o8q-2.5-parrot-hancs/2o8q-2.5-parrot-hancs.phs Poly-Ala trace output to ./2o8q-2.5-parrot-hancs/2o8q-2.5-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 42 21 2 Allowed origin shift code: 9 14305 Reflections read from file ./2o8q-2.5-parrot-hancs/2o8q-2.5-parrot-hancs.phi 14305 Reflections read from file ./2o8q-2.5-parrot-hancs/2o8q-2.5-parrot-hancs.hkl 14305 Unique data, highest resolution = 2.501 Angstroms Anisotropic scaling: intensities multiplied by 0.000196h^2 +0.000196k^2 -0.000586l^2 +0.000000kl +0.000000hl +0.000000hk 105 Reflections with d > 2.701 and 0 in range 2.701 > d > 2.501 added Density sharpening factor set to 0.00 Fourier grid = 128 x 128 x 23 0.000 <= z <= 0.250 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.595 ** -f missing ?? ** = 0.300, Contrast = 0.472, Connect. = 0.640 for dens.mod. cycle 1 = 0.300, Contrast = 0.588, Connect. = 0.670 for dens.mod. cycle 2 = 0.300, Contrast = 0.780, Connect. = 0.708 for dens.mod. cycle 3 = 0.300, Contrast = 0.842, Connect. = 0.721 for dens.mod. cycle 4 = 0.300, Contrast = 0.873, Connect. = 0.729 for dens.mod. cycle 5 = 0.300, Contrast = 0.891, Connect. = 0.735 for dens.mod. cycle 6 = 0.300, Contrast = 0.902, Connect. = 0.739 for dens.mod. cycle 7 = 0.300, Contrast = 0.908, Connect. = 0.742 for dens.mod. cycle 8 = 0.300, Contrast = 0.914, Connect. = 0.743 for dens.mod. cycle 9 = 0.300, Contrast = 0.915, Connect. = 0.744 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 868 peaks > 0.5 sigma used to seed fragment search Space for about 436 unique residues taking solvent into account 227 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 11.057 1.716 0.628 0.610 1.000 0.600 CB 1.127 B: 7 19.493 1.957 0.967 0.848 1.000 0.833 CB 1.533 C: 9 16.825 1.690 0.910 0.840 1.000 0.875 O 1.375 D: 7 5.731 1.895 0.267 0.447 1.000 0.667 CB 1.029 E: 25 10.218 1.900 0.392 0.376 0.833 0.542 CB 1.080 6 residues pruned to eliminate duplicates F: 11 5.009 1.788 0.262 0.464 0.700 0.600 CB 1.041 11 residues pruned to eliminate duplicates G: 16 9.661 1.724 0.705 0.435 0.733 0.600 CB 1.238 H: 10 14.681 1.589 1.117 0.827 0.889 0.778 C 1.234 7 residues pruned to eliminate duplicates I: 12 7.129 1.938 0.184 0.512 0.818 0.545 CB 1.130 13 residues pruned to eliminate duplicates J: 9 10.920 1.571 0.640 0.775 1.000 0.750 CB 1.175 9 residues pruned to eliminate duplicates K: 6 8.613 1.961 0.851 0.659 1.000 0.600 CB 0.916 5 residues pruned to eliminate duplicates L: 29 17.495 1.839 0.847 0.336 0.893 0.464 CB 1.304 11 residues pruned to eliminate duplicates M: 32 18.905 1.843 0.885 0.488 0.903 0.613 CB 1.096 N: 11 7.942 1.642 0.836 0.407 0.900 0.600 CB 1.020 7 residues pruned to eliminate duplicates O: 8 11.557 1.640 0.939 0.667 0.857 0.714 O 1.373 9 residues pruned to eliminate duplicates P: 15 11.538 1.898 0.563 0.494 0.786 0.500 CB 1.331 15 residues pruned to eliminate duplicates Q: 10 8.192 1.624 0.378 0.648 0.889 0.778 CB 1.195 R: 19 14.488 1.802 0.781 0.431 0.944 0.444 CB 1.210 S: 7 5.846 1.619 0.412 0.752 1.000 0.833 CB 0.835 T: 13 12.627 1.812 0.704 0.634 0.917 0.750 CB 1.136 U: 8 8.210 1.779 0.859 0.746 0.857 0.714 CB 0.879 7 residues pruned to eliminate duplicates V: 7 3.658 1.495 0.120 0.505 0.833 0.500 O 1.064 W: 7 5.422 1.602 0.729 0.463 0.667 0.500 CB 1.245 X: 8 6.916 1.722 0.400 0.617 0.714 0.714 CB 1.359 8 residues pruned to eliminate duplicates Y: 7 7.962 1.792 0.388 0.567 1.000 0.833 CB 1.224 Z: 8 5.772 1.639 0.388 0.589 0.857 0.571 CB 1.027 Z: 25 14.486 1.817 0.981 0.454 0.792 0.625 CB 1.087 16 residues pruned to eliminate duplicates Z: 31 20.560 1.831 1.005 0.464 0.933 0.600 CB 1.136 31 residues pruned to eliminate duplicates Z: 15 4.835 1.650 0.366 0.291 0.714 0.571 CB 1.015 15 residues pruned to eliminate duplicates Z: 13 10.064 1.933 0.942 0.558 0.917 0.667 CB 0.798 8 residues pruned to eliminate duplicates Z: 7 2.958 1.355 0.381 0.714 0.667 0.667 CB 0.798 7 residues pruned to eliminate duplicates Z: 7 5.801 1.769 0.978 0.386 0.667 0.667 CB 1.146 Z: 25 14.761 1.930 0.358 0.472 1.000 0.500 CB 1.182 26 residues pruned to eliminate duplicates Z: 8 6.581 1.582 0.405 0.518 0.857 0.714 CB 1.283 Z: 7 13.917 1.771 0.814 0.704 1.000 0.667 N 1.469 7 residues pruned to eliminate duplicates Z: 7 7.110 1.866 0.666 0.333 0.833 0.333 CB 1.345 7 residues pruned to eliminate duplicates Z: 9 5.871 1.835 0.227 0.606 0.750 0.500 CB 1.111 9 residues pruned to eliminate duplicates Z: 6 6.586 1.799 0.238 0.423 1.000 0.800 CB 1.433 6 residues pruned to eliminate duplicates Z: 32 15.046 1.740 0.831 0.471 0.871 0.613 CB 1.003 32 residues pruned to eliminate duplicates Z: 18 17.883 1.838 1.034 0.438 0.941 0.647 CB 1.313 23 residues pruned to eliminate duplicates Z: 22 14.814 1.806 0.663 0.511 1.000 0.667 CB 1.065 19 residues pruned to eliminate duplicates Z: 58 22.083 1.875 0.777 0.431 0.877 0.579 CB 1.075 49 residues pruned to eliminate duplicates Z: 7 6.927 1.891 0.618 0.589 0.833 0.667 CB 1.019 Z: 29 16.891 1.852 0.743 0.491 0.893 0.607 CB 1.117 29 residues pruned to eliminate duplicates Z: 7 8.507 1.703 0.406 0.624 1.000 0.667 CB 1.291 8 residues pruned to eliminate duplicates Z: 6 17.542 2.034 0.766 0.792 1.000 0.800 CB 1.691 6 residues pruned to eliminate duplicates Z: 14 11.598 1.692 0.627 0.553 0.846 0.538 CB 1.312 7 residues pruned to eliminate duplicates Z: 7 11.136 1.907 0.406 0.736 1.000 0.833 CB 1.371 7 residues pruned to eliminate duplicates Z: 29 17.324 1.831 0.967 0.382 0.857 0.607 CB 1.202 32 residues pruned to eliminate duplicates Z: 8 11.185 1.683 0.748 0.699 0.857 0.571 O 1.398 8 residues pruned to eliminate duplicates Z: 8 3.868 1.545 0.333 0.590 0.571 0.286 CB 1.140 8 residues pruned to eliminate duplicates Z: 12 14.325 1.771 0.867 0.647 1.000 0.818 CB 1.138 13 residues pruned to eliminate duplicates Z: 6 7.513 1.604 0.461 0.610 1.000 0.800 CB 1.291 6 residues pruned to eliminate duplicates Z: 25 9.334 1.829 0.578 0.356 0.833 0.625 CB 0.925 25 residues pruned to eliminate duplicates Z: 7 2.857 1.587 0.608 0.410 0.667 0.500 CB 0.753 7 residues pruned to eliminate duplicates Z: 13 13.511 1.816 0.732 0.583 0.833 0.500 CB 1.374 11 residues pruned to eliminate duplicates Z: 24 10.469 1.801 0.665 0.456 0.826 0.565 CB 0.922 32 residues pruned to eliminate duplicates Z: 7 4.196 1.752 0.712 0.249 0.667 0.333 CB 1.144 Z: 16 12.161 1.816 0.753 0.443 0.933 0.600 CB 1.121 16 residues pruned to eliminate duplicates Z: 15 15.384 1.670 0.658 0.664 0.929 0.714 CB 1.374 18 residues pruned to eliminate duplicates Z: 13 9.277 1.705 0.583 0.406 0.833 0.667 CB 1.315 13 residues pruned to eliminate duplicates Z: 17 4.581 1.637 0.425 0.265 0.688 0.438 CB 0.934 Z: 6 9.247 1.752 0.855 0.559 0.800 0.600 N 1.502 7 residues pruned to eliminate duplicates Z: 10 9.171 1.659 0.634 0.571 0.889 0.778 CB 1.185 8 residues pruned to eliminate duplicates Z: 9 12.609 1.527 0.652 0.840 1.000 0.625 CB 1.319 9 residues pruned to eliminate duplicates Z: 10 6.560 1.710 0.722 0.192 0.778 0.333 N 1.379 Z: 11 8.756 1.798 0.483 0.504 0.900 0.600 CB 1.149 21 residues pruned to eliminate duplicates Z: 8 3.359 1.502 -0.082 0.556 1.000 0.714 CB 0.872 Z: 10 9.853 1.757 0.574 0.465 0.889 0.333 CB 1.384 10 residues pruned to eliminate duplicates Z: 6 2.462 1.327 0.321 0.386 0.800 0.600 N 0.885 Z: 18 11.938 1.672 0.632 0.470 0.824 0.706 N 1.329 19 residues pruned to eliminate duplicates Z: 9 11.594 1.699 0.625 0.578 1.000 0.500 N 1.378 9 residues pruned to eliminate duplicates Z: 25 9.432 1.796 0.531 0.494 0.875 0.583 CB 0.805 25 residues pruned to eliminate duplicates Z: 20 9.726 1.797 0.723 0.487 0.789 0.632 CB 0.925 20 residues pruned to eliminate duplicates Z: 13 13.329 1.789 0.546 0.676 0.917 0.750 CB 1.289 14 residues pruned to eliminate duplicates Z: 25 11.788 1.837 0.781 0.308 0.833 0.417 CB 1.093 25 residues pruned to eliminate duplicates Z: 17 8.186 1.903 0.530 0.349 0.812 0.562 CB 1.018 17 residues pruned to eliminate duplicates Z: 13 4.992 1.668 0.543 0.479 0.833 0.583 CB 0.686 11 residues pruned to eliminate duplicates Z: 8 9.324 1.500 0.747 0.812 1.000 1.000 CB 1.025 8 residues pruned to eliminate duplicates Z: 17 14.678 1.858 0.715 0.623 0.875 0.438 CB 1.172 Z: 6 4.336 1.647 1.330 0.755 1.000 0.800 CB 0.402 Z: 6 2.439 1.687 0.142 0.262 0.600 0.400 CB 1.239 6 residues pruned to eliminate duplicates Z: 28 16.161 1.877 0.524 0.444 0.926 0.630 CB 1.244 28 residues pruned to eliminate duplicates Z: 9 9.389 1.733 0.514 0.573 1.000 0.750 CB 1.179 8 residues pruned to eliminate duplicates Z: 16 4.791 1.605 0.539 0.201 0.667 0.333 CB 1.073 16 residues pruned to eliminate duplicates Z: 6 9.934 1.998 0.625 0.611 1.000 0.600 CB 1.232 6 residues pruned to eliminate duplicates Z: 7 5.391 1.770 -0.110 0.723 1.000 0.500 O 1.143 Z: 7 18.156 1.878 0.937 0.854 1.000 0.833 CB 1.505 7 residues pruned to eliminate duplicates Z: 9 3.689 1.712 0.474 0.205 0.625 0.375 CB 1.173 Z: 6 3.346 1.556 0.137 0.392 1.000 0.600 N 0.947 Z: 9 6.188 1.541 0.666 0.520 1.000 0.875 CB 0.836 Z: 14 8.235 1.633 0.500 0.414 0.923 0.692 CB 1.105 10 residues pruned to eliminate duplicates Z: 31 21.862 1.835 0.987 0.480 0.900 0.733 CB 1.241 28 residues pruned to eliminate duplicates Z: 6 5.048 1.685 0.121 0.652 1.000 0.600 CB 1.038 6 residues pruned to eliminate duplicates Z: 25 16.062 1.867 0.884 0.467 0.917 0.667 CB 1.051 23 residues pruned to eliminate duplicates Z: 7 8.298 1.639 0.577 0.681 0.833 0.667 N 1.332 7 residues pruned to eliminate duplicates Z: 8 3.029 1.543 0.428 0.366 0.571 0.429 N 1.050 8 residues pruned to eliminate duplicates Z: 11 3.954 1.636 0.471 0.246 0.600 0.400 CB 1.161 11 residues pruned to eliminate duplicates Z: 8 5.197 1.534 0.211 0.580 0.857 0.857 N 1.142 8 residues pruned to eliminate duplicates Z: 33 18.568 1.811 0.817 0.432 0.906 0.594 CB 1.181 33 residues pruned to eliminate duplicates Z: 16 8.577 1.706 0.516 0.341 0.933 0.667 CB 1.091 12 residues pruned to eliminate duplicates Z: 6 4.121 1.500 0.281 0.522 1.000 0.800 CB 0.938 Z: 17 8.638 1.728 0.621 0.353 0.812 0.562 CB 1.112 17 residues pruned to eliminate duplicates Z: 23 14.374 1.790 0.771 0.376 0.909 0.545 CB 1.213 23 residues pruned to eliminate duplicates 7 1.310 1.502 -0.339 0.398 1.000 0.667 CB 0.600 ? Z: 10 4.852 1.594 0.578 0.541 1.000 0.667 CB 0.618 Z: 8 3.732 1.537 0.127 0.505 0.714 0.286 N 1.135 Z: 14 10.874 1.679 0.335 0.597 0.923 0.615 CB 1.329 14 residues pruned to eliminate duplicates Z: 6 3.741 1.551 0.456 0.460 0.800 0.600 CB 0.964 Z: 23 9.031 1.853 0.482 0.362 0.773 0.455 CB 1.053 23 residues pruned to eliminate duplicates Z: 6 2.373 1.358 0.556 0.291 0.600 0.400 N 1.059 Z: 7 3.315 1.422 0.530 0.382 0.833 0.667 CB 0.846 Z: 15 8.795 1.564 0.565 0.444 0.857 0.429 N 1.187 14 residues pruned to eliminate duplicates Z: 26 13.250 1.832 0.815 0.430 0.880 0.560 CB 0.974 26 residues pruned to eliminate duplicates Z: 6 3.877 1.488 0.348 0.409 1.000 0.600 CB 0.951 6 residues pruned to eliminate duplicates Z: 7 5.492 1.710 0.512 0.393 0.833 0.500 CB 1.165 7 residues pruned to eliminate duplicates Z: 22 13.297 1.848 1.004 0.469 0.857 0.619 CB 0.943 18 residues pruned to eliminate duplicates Z: 12 11.573 1.776 0.535 0.609 0.909 0.636 CB 1.270 11 residues pruned to eliminate duplicates Z: 8 5.251 1.562 0.513 0.513 0.714 0.571 CB 1.161 Z: 6 5.518 1.680 1.161 0.397 0.600 0.400 CB 1.263 Z: 10 5.205 1.723 0.487 0.580 0.778 0.667 CB 0.806 10 residues pruned to eliminate duplicates Z: 13 8.539 1.822 0.647 0.431 0.833 0.667 CB 1.059 13 residues pruned to eliminate duplicates Z: 8 7.334 1.675 0.211 0.738 1.000 0.714 CB 1.104 7 residues pruned to eliminate duplicates Z: 10 5.803 1.500 0.823 0.447 0.667 0.556 CB 1.121 Z: 13 9.726 1.708 0.396 0.487 0.917 0.750 CB 1.302 10 residues pruned to eliminate duplicates Z: 18 7.904 1.640 0.694 0.325 0.765 0.353 CB 1.094 18 residues pruned to eliminate duplicates Z: 11 7.571 1.660 0.659 0.506 0.800 0.400 CB 1.080 11 residues pruned to eliminate duplicates Z: 17 9.783 1.594 0.353 0.499 0.938 0.625 CB 1.211 16 residues pruned to eliminate duplicates Z: 7 2.543 1.493 0.191 0.331 0.667 0.500 CA 1.054 Z: 6 2.870 1.449 0.547 0.449 0.600 0.600 N 1.005 6 residues pruned to eliminate duplicates 7 1.428 1.194 -0.091 0.253 0.667 0.333 CA 1.069 ? Z: 7 3.225 1.474 0.680 0.246 0.833 0.500 CB 0.855 213 residues left after pruning, divided into chains as follows: A: 19 B: 13 C: 9 D: 69 E: 18 F: 32 G: 14 H: 19 I: 7 J: 13 CC for partial structure against native data = 37.58 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.627, Connect. = 0.683 for dens.mod. cycle 1 = 0.300, Contrast = 0.726, Connect. = 0.710 for dens.mod. cycle 2 = 0.300, Contrast = 0.873, Connect. = 0.741 for dens.mod. cycle 3 = 0.300, Contrast = 0.890, Connect. = 0.742 for dens.mod. cycle 4 = 0.300, Contrast = 0.899, Connect. = 0.742 for dens.mod. cycle 5 = 0.300, Contrast = 0.898, Connect. = 0.743 for dens.mod. cycle 6 = 0.300, Contrast = 0.898, Connect. = 0.743 for dens.mod. cycle 7 = 0.300, Contrast = 0.897, Connect. = 0.743 for dens.mod. cycle 8 = 0.300, Contrast = 0.896, Connect. = 0.743 for dens.mod. cycle 9 = 0.300, Contrast = 0.895, Connect. = 0.743 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 895 peaks > 0.5 sigma used to seed fragment search Space for about 436 unique residues taking solvent into account 217 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 13.517 1.771 0.583 0.744 0.889 0.667 CB 1.453 B: 8 17.454 1.871 0.578 0.892 1.000 1.000 O 1.605 10 residues pruned to eliminate duplicates C: 9 14.397 1.689 0.529 0.882 1.000 1.000 N 1.426 8 residues pruned to eliminate duplicates D: 12 12.519 1.882 0.764 0.377 1.000 0.455 CB 1.296 E: 10 17.389 1.716 0.771 0.840 1.000 0.778 CB 1.424 F: 9 7.394 1.752 0.304 0.595 1.000 0.625 CB 1.045 G: 29 16.894 1.891 0.684 0.411 0.893 0.500 CB 1.233 H: 29 21.761 1.993 0.802 0.475 0.929 0.679 CB 1.265 12 residues pruned to eliminate duplicates I: 24 14.028 1.871 0.723 0.439 0.913 0.783 CB 1.058 J: 6 5.906 1.793 1.127 0.546 0.800 0.600 CB 0.828 K: 8 16.839 1.803 0.713 0.869 1.000 1.000 O 1.505 8 residues pruned to eliminate duplicates L: 14 9.380 1.835 0.208 0.576 0.846 0.615 CB 1.288 M: 9 6.338 1.609 0.497 0.407 0.750 0.500 N 1.367 N: 10 4.122 1.470 0.725 0.309 0.667 0.444 N 1.004 O: 14 11.078 1.855 0.173 0.611 0.923 0.615 CB 1.377 P: 15 13.253 1.838 0.433 0.633 0.857 0.643 CB 1.384 14 residues pruned to eliminate duplicates Q: 9 19.261 1.768 0.911 0.884 1.000 0.875 N 1.456 9 residues pruned to eliminate duplicates R: 9 12.754 1.922 0.562 0.587 1.000 0.625 CB 1.382 S: 14 13.670 1.784 0.339 0.678 0.923 0.769 CB 1.460 14 residues pruned to eliminate duplicates T: 9 11.510 1.789 0.176 0.893 1.000 1.000 CB 1.389 9 residues pruned to eliminate duplicates U: 8 12.012 1.881 0.780 0.707 1.000 0.571 CB 1.124 9 residues pruned to eliminate duplicates V: 9 16.170 2.030 0.601 0.662 1.000 0.750 CB 1.514 14 residues pruned to eliminate duplicates W: 23 13.913 1.825 0.870 0.460 0.909 0.682 CB 0.996 23 residues pruned to eliminate duplicates X: 14 11.017 1.825 0.272 0.633 0.923 0.615 CB 1.258 14 residues pruned to eliminate duplicates Y: 13 14.736 1.933 0.455 0.681 0.833 0.833 CB 1.537 13 residues pruned to eliminate duplicates Z: 12 13.829 1.910 0.701 0.616 1.000 0.727 CB 1.150 Z: 10 5.985 1.879 0.583 0.570 0.778 0.556 CB 0.806 10 residues pruned to eliminate duplicates Z: 13 11.099 1.732 0.976 0.514 0.750 0.583 CB 1.231 Z: 21 12.236 1.890 0.639 0.463 0.750 0.550 CB 1.223 12 residues pruned to eliminate duplicates Z: 34 19.961 1.901 0.753 0.408 0.909 0.576 CB 1.263 30 residues pruned to eliminate duplicates Z: 7 6.995 1.673 1.016 0.695 1.000 0.833 CB 0.709 7 residues pruned to eliminate duplicates Z: 11 3.664 1.551 0.214 0.212 0.700 0.500 CB 1.235 Z: 13 7.102 1.728 0.308 0.456 1.000 0.583 CB 0.949 Z: 9 17.502 1.914 0.948 0.660 1.000 0.750 CB 1.430 8 residues pruned to eliminate duplicates Z: 23 12.512 1.942 0.555 0.477 0.909 0.455 CB 0.994 10 residues pruned to eliminate duplicates Z: 11 9.033 1.823 0.175 0.671 1.000 0.900 CB 1.139 10 residues pruned to eliminate duplicates Z: 14 14.212 1.909 0.452 0.620 0.923 0.615 CB 1.376 16 residues pruned to eliminate duplicates Z: 15 9.233 1.946 0.304 0.449 0.786 0.500 CB 1.304 15 residues pruned to eliminate duplicates Z: 21 14.647 1.925 0.750 0.519 0.900 0.450 CB 1.060 23 residues pruned to eliminate duplicates Z: 13 10.247 1.765 0.255 0.568 0.833 0.667 CB 1.501 11 residues pruned to eliminate duplicates Z: 13 10.357 1.843 0.488 0.646 0.917 0.667 CB 1.038 9 residues pruned to eliminate duplicates Z: 11 5.097 1.736 0.360 0.412 0.700 0.400 CB 1.070 11 residues pruned to eliminate duplicates Z: 15 8.895 1.635 0.548 0.457 0.857 0.571 CB 1.145 15 residues pruned to eliminate duplicates Z: 14 10.619 1.862 0.329 0.577 0.846 0.846 CB 1.306 14 residues pruned to eliminate duplicates Z: 6 4.201 1.677 0.437 0.534 1.000 0.400 CB 0.754 Z: 7 12.608 1.851 0.594 0.790 1.000 1.000 CB 1.352 7 residues pruned to eliminate duplicates Z: 9 9.782 1.539 1.060 0.760 0.875 0.375 CB 0.989 9 residues pruned to eliminate duplicates Z: 6 4.377 1.848 0.459 0.497 0.800 0.800 CB 0.910 Z: 8 18.707 1.789 1.033 0.891 1.000 1.000 N 1.397 8 residues pruned to eliminate duplicates Z: 20 13.649 1.921 0.895 0.429 0.789 0.474 CB 1.174 20 residues pruned to eliminate duplicates Z: 15 7.545 1.818 0.426 0.458 0.786 0.429 CB 1.033 15 residues pruned to eliminate duplicates Z: 20 14.102 1.734 0.701 0.484 0.895 0.474 CB 1.246 18 residues pruned to eliminate duplicates Z: 9 9.869 1.858 0.327 0.726 0.875 0.625 CB 1.319 9 residues pruned to eliminate duplicates Z: 32 17.970 1.919 0.639 0.470 0.935 0.516 CB 1.130 32 residues pruned to eliminate duplicates Z: 17 9.034 1.775 0.300 0.519 0.938 0.625 CB 1.024 13 residues pruned to eliminate duplicates Z: 11 7.307 1.730 0.411 0.450 0.800 0.400 CB 1.245 Z: 9 6.887 1.689 0.411 0.559 0.875 0.500 N 1.103 7 residues pruned to eliminate duplicates Z: 8 9.478 1.763 0.555 0.715 1.000 0.714 CB 1.075 8 residues pruned to eliminate duplicates Z: 32 14.197 1.790 0.543 0.386 0.871 0.387 CB 1.196 42 residues pruned to eliminate duplicates Z: 25 16.081 1.844 0.654 0.463 0.958 0.625 CB 1.165 39 residues pruned to eliminate duplicates Z: 32 23.569 1.930 0.784 0.493 0.935 0.613 CB 1.324 33 residues pruned to eliminate duplicates Z: 22 9.850 1.698 0.600 0.372 0.810 0.524 CB 1.121 22 residues pruned to eliminate duplicates Z: 6 3.455 1.522 0.407 0.384 0.800 0.400 N 1.020 Z: 10 10.429 1.905 0.596 0.380 0.889 0.556 CB 1.461 10 residues pruned to eliminate duplicates Z: 6 6.979 1.904 0.307 0.565 1.000 0.800 N 1.178 Z: 45 21.298 1.857 0.641 0.447 0.886 0.614 CB 1.255 44 residues pruned to eliminate duplicates Z: 9 6.623 1.653 0.391 0.481 0.875 0.625 CB 1.186 9 residues pruned to eliminate duplicates Z: 6 7.325 1.623 1.113 0.775 1.000 0.800 CB 0.749 Z: 19 13.562 1.839 0.609 0.426 0.944 0.500 CB 1.235 19 residues pruned to eliminate duplicates Z: 10 6.605 1.804 0.407 0.358 0.778 0.444 N 1.300 10 residues pruned to eliminate duplicates Z: 10 7.063 1.649 0.256 0.554 0.889 0.556 CB 1.213 Z: 12 5.312 1.519 0.711 0.206 0.636 0.364 O 1.372 11 residues pruned to eliminate duplicates Z: 8 3.456 1.630 0.607 0.412 0.571 0.571 CB 0.957 Z: 21 11.225 1.850 0.402 0.548 0.950 0.750 CB 0.972 Z: 7 3.470 1.420 0.879 0.403 0.667 0.500 N 0.882 Z: 8 17.587 1.819 0.842 0.765 1.000 0.714 O 1.568 9 residues pruned to eliminate duplicates Z: 20 13.397 1.797 0.549 0.519 0.895 0.684 CB 1.211 20 residues pruned to eliminate duplicates Z: 12 6.066 1.748 0.166 0.564 0.909 0.455 CB 0.928 12 residues pruned to eliminate duplicates Z: 19 18.675 2.026 0.605 0.618 0.944 0.667 CB 1.282 18 residues pruned to eliminate duplicates Z: 17 10.276 1.796 0.483 0.408 0.812 0.500 CB 1.308 17 residues pruned to eliminate duplicates Z: 15 8.351 1.948 0.330 0.417 0.857 0.357 CB 1.096 15 residues pruned to eliminate duplicates Z: 15 10.058 1.753 0.394 0.489 0.786 0.571 CB 1.415 15 residues pruned to eliminate duplicates Z: 14 7.916 1.879 0.551 0.440 0.769 0.308 CB 1.042 14 residues pruned to eliminate duplicates Z: 6 3.420 1.663 0.416 0.566 0.800 0.600 CB 0.761 Z: 9 4.519 1.706 0.367 0.397 0.625 0.375 CB 1.221 9 residues pruned to eliminate duplicates Z: 13 9.835 1.941 0.322 0.583 0.833 0.583 CB 1.227 13 residues pruned to eliminate duplicates Z: 14 17.614 1.874 0.582 0.574 1.000 0.615 CB 1.533 14 residues pruned to eliminate duplicates Z: 7 6.515 1.829 0.128 0.687 0.833 0.833 CA 1.304 7 residues pruned to eliminate duplicates Z: 7 5.369 1.597 0.402 0.607 1.000 0.833 N 0.884 Z: 11 2.444 1.460 0.357 0.215 0.500 0.300 N 1.091 Z: 19 9.094 1.848 0.246 0.320 1.000 0.556 CB 1.135 19 residues pruned to eliminate duplicates Z: 7 2.371 1.297 0.300 0.261 1.000 0.333 N 0.755 Z: 8 9.778 1.758 0.302 0.753 1.000 0.714 CB 1.289 Z: 6 6.012 1.699 0.467 0.630 1.000 1.000 CB 0.955 25 residues pruned to eliminate duplicates 6 1.438 1.506 0.341 0.298 0.600 0.600 CB 0.665 ? Z: 13 4.254 1.419 0.626 0.296 0.833 0.583 CB 0.802 4 residues pruned to eliminate duplicates Z: 24 13.457 1.912 0.772 0.406 0.870 0.652 CB 1.051 24 residues pruned to eliminate duplicates Z: 6 7.453 2.037 0.625 0.579 0.800 0.600 CB 1.167 6 residues pruned to eliminate duplicates Z: 7 3.184 1.530 0.268 0.245 0.667 0.333 CB 1.348 Z: 29 15.621 1.743 0.601 0.458 0.893 0.607 CB 1.237 29 residues pruned to eliminate duplicates Z: 11 8.421 1.713 0.386 0.486 0.900 0.600 CB 1.264 11 residues pruned to eliminate duplicates Z: 11 5.752 1.817 0.130 0.483 0.900 0.600 CB 1.002 17 residues pruned to eliminate duplicates 6 1.642 1.205 0.176 0.514 0.800 0.800 CB 0.638 ? Z: 7 4.836 1.538 0.654 0.473 0.833 0.833 CB 0.958 Z: 9 14.696 1.562 1.103 0.867 1.000 0.625 N 1.157 9 residues pruned to eliminate duplicates Z: 7 9.158 1.723 0.472 0.702 1.000 1.000 CB 1.226 7 residues pruned to eliminate duplicates Z: 11 3.078 1.670 0.202 0.370 0.800 0.500 CB 0.697 Z: 7 7.873 1.766 0.515 0.802 1.000 0.833 CB 0.922 Z: 8 9.823 1.854 0.552 0.677 1.000 0.714 CB 1.097 8 residues pruned to eliminate duplicates Z: 20 8.066 1.728 0.691 0.363 0.737 0.526 CB 0.996 20 residues pruned to eliminate duplicates Z: 8 6.115 1.648 0.122 0.677 1.000 0.714 CB 1.062 8 residues pruned to eliminate duplicates Z: 11 6.052 1.546 0.610 0.437 0.800 0.400 CB 1.026 11 residues pruned to eliminate duplicates Z: 7 2.199 1.485 0.163 0.297 0.833 0.667 CB 0.783 Z: 10 5.514 2.040 0.342 0.417 0.667 0.444 CB 1.099 Z: 12 8.153 1.741 0.480 0.463 0.818 0.636 CB 1.211 12 residues pruned to eliminate duplicates Z: 6 2.781 1.028 0.484 0.691 1.000 0.600 N 0.685 Z: 7 3.387 1.360 0.980 0.441 0.667 0.333 CB 0.818 Z: 23 10.985 1.863 0.464 0.423 0.773 0.409 CB 1.204 29 residues pruned to eliminate duplicates Z: 6 4.549 1.777 0.446 0.459 0.800 0.600 CB 1.032 6 residues pruned to eliminate duplicates Z: 14 7.077 1.621 0.574 0.466 0.923 0.538 CB 0.863 Z: 8 7.225 1.685 0.474 0.726 0.857 0.857 CB 1.046 10 residues pruned to eliminate duplicates Z: 22 11.182 1.802 0.736 0.432 0.810 0.619 CB 1.034 22 residues pruned to eliminate duplicates Z: 24 14.191 1.752 0.635 0.460 0.826 0.435 CB 1.302 24 residues pruned to eliminate duplicates Z: 13 9.106 1.778 0.642 0.508 0.833 0.500 CB 1.071 13 residues pruned to eliminate duplicates Z: 10 5.309 1.637 0.386 0.461 0.778 0.778 CB 1.043 Z: 8 6.067 1.697 0.544 0.239 1.000 0.429 CB 1.184 8 residues pruned to eliminate duplicates Z: 13 10.467 1.781 0.413 0.643 0.833 0.750 CB 1.261 13 residues pruned to eliminate duplicates Z: 9 8.027 1.588 0.267 0.669 1.000 0.625 N 1.207 9 residues pruned to eliminate duplicates Z: 6 5.772 1.487 0.673 0.476 1.000 0.800 N 1.063 Z: 6 2.686 1.348 0.419 0.274 0.800 0.400 O 1.015 15 residues pruned to eliminate duplicates Z: 23 17.032 1.803 0.675 0.513 1.000 0.545 CB 1.187 23 residues pruned to eliminate duplicates Z: 36 12.423 1.839 0.375 0.360 0.943 0.343 CB 1.024 36 residues pruned to eliminate duplicates Z: 6 4.975 1.510 0.418 0.620 0.800 0.800 N 1.160 6 residues pruned to eliminate duplicates Z: 12 6.625 1.718 0.242 0.514 0.818 0.545 CB 1.129 Z: 7 2.092 1.721 0.140 0.368 0.500 0.167 N 1.002 7 residues pruned to eliminate duplicates Z: 10 7.751 1.890 0.315 0.350 0.889 0.667 N 1.376 10 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 22 9.324 1.906 0.595 0.371 0.810 0.476 CB 0.949 22 residues pruned to eliminate duplicates Z: 8 8.093 1.940 0.521 0.505 0.857 0.571 CB 1.203 8 residues pruned to eliminate duplicates Z: 18 8.398 1.885 0.349 0.379 0.706 0.471 CB 1.291 22 residues pruned to eliminate duplicates Z: 6 2.823 1.619 -0.125 0.509 0.800 0.400 CA 1.104 6 residues pruned to eliminate duplicates Z: 12 7.857 1.834 0.352 0.289 0.909 0.273 CA 1.333 12 residues pruned to eliminate duplicates Z: 23 12.295 1.786 0.476 0.415 0.864 0.455 CB 1.258 21 residues pruned to eliminate duplicates Z: 6 3.597 1.383 1.032 0.209 0.800 0.200 N 1.008 6 residues pruned to eliminate duplicates Z: 14 7.122 1.933 0.599 0.274 0.769 0.615 CB 1.073 14 residues pruned to eliminate duplicates Z: 15 7.471 1.816 0.677 0.321 0.786 0.357 CB 1.017 15 residues pruned to eliminate duplicates Z: 21 11.567 1.953 0.422 0.380 0.850 0.450 CB 1.245 21 residues pruned to eliminate duplicates Z: 13 9.222 2.018 0.456 0.309 0.917 0.417 CB 1.221 13 residues pruned to eliminate duplicates Z: 23 12.013 1.957 0.396 0.409 0.864 0.500 CB 1.195 23 residues pruned to eliminate duplicates Z: 8 6.103 1.978 0.123 0.258 1.000 0.571 CB 1.370 8 residues pruned to eliminate duplicates Z: 24 14.396 1.873 0.630 0.425 0.913 0.391 CB 1.165 24 residues pruned to eliminate duplicates Z: 13 8.047 1.978 0.629 0.526 0.833 0.500 CB 0.843 13 residues pruned to eliminate duplicates Z: 18 9.930 1.842 0.572 0.452 0.824 0.529 CB 1.061 18 residues pruned to eliminate duplicates Z: 25 9.418 1.821 0.420 0.501 0.792 0.625 CB 0.939 25 residues pruned to eliminate duplicates Z: 14 10.636 1.921 0.579 0.435 0.923 0.615 CB 1.127 14 residues pruned to eliminate duplicates Z: 14 9.535 1.919 0.660 0.427 0.769 0.615 CB 1.164 14 residues pruned to eliminate duplicates Z: 12 7.545 1.955 0.587 0.436 0.818 0.545 CB 0.957 12 residues pruned to eliminate duplicates Z: 7 9.470 2.098 0.290 0.691 0.833 0.833 CB 1.439 7 residues pruned to eliminate duplicates Z: 15 7.023 1.884 0.409 0.459 0.786 0.643 CB 0.938 15 residues pruned to eliminate duplicates Z: 12 6.302 1.953 0.478 0.472 0.727 0.636 CB 0.932 9 residues pruned to eliminate duplicates Z: 8 13.516 1.819 0.477 0.884 0.857 0.857 O 1.603 8 residues pruned to eliminate duplicates Z: 12 12.065 1.909 0.552 0.554 0.818 0.636 CB 1.425 12 residues pruned to eliminate duplicates Z: 7 3.807 1.704 0.611 0.259 1.000 0.667 CB 0.746 7 residues pruned to eliminate duplicates Z: 12 13.117 1.926 0.532 0.626 1.000 0.636 CB 1.190 12 residues pruned to eliminate duplicates Z: 22 19.089 1.951 0.875 0.575 0.905 0.714 CB 1.171 21 residues pruned to eliminate duplicates Z: 6 3.511 1.631 0.446 0.202 0.800 0.800 CB 1.187 6 residues pruned to eliminate duplicates Z: 19 13.188 1.817 0.690 0.377 0.944 0.444 CB 1.222 19 residues pruned to eliminate duplicates Z: 19 18.150 2.034 0.816 0.407 0.944 0.500 CB 1.353 19 residues pruned to eliminate duplicates Z: 24 16.172 1.893 0.756 0.409 0.913 0.391 CB 1.222 24 residues pruned to eliminate duplicates Z: 32 19.585 1.944 0.646 0.488 0.935 0.677 CB 1.189 32 residues pruned to eliminate duplicates Z: 34 20.590 1.931 0.743 0.473 0.909 0.667 CB 1.204 34 residues pruned to eliminate duplicates Z: 23 18.651 1.886 0.820 0.445 0.955 0.591 CB 1.284 23 residues pruned to eliminate duplicates Z: 37 20.771 1.899 0.782 0.445 0.889 0.556 CB 1.217 47 residues pruned to eliminate duplicates Z: 6 4.391 1.424 0.669 0.251 1.000 0.200 N 1.100 6 residues pruned to eliminate duplicates Z: 30 20.806 1.953 0.873 0.508 0.931 0.552 CB 1.126 30 residues pruned to eliminate duplicates Z: 38 25.115 1.913 0.844 0.499 0.946 0.622 CB 1.239 40 residues pruned to eliminate duplicates Z: 6 7.195 1.564 1.344 0.447 1.000 0.600 CA 0.927 6 residues pruned to eliminate duplicates Z: 50 26.220 1.899 0.727 0.508 0.898 0.633 CB 1.262 50 residues pruned to eliminate duplicates Z: 6 6.092 1.674 0.450 0.424 1.000 0.800 CA 1.214 6 residues pruned to eliminate duplicates Z: 36 13.648 1.814 0.657 0.497 0.771 0.600 CB 0.997 37 residues pruned to eliminate duplicates Z: 6 4.006 1.664 -0.013 0.518 0.800 0.400 N 1.339 Z: 8 3.710 1.550 0.219 0.307 0.857 0.429 CB 1.073 14 residues pruned to eliminate duplicates Z: 41 20.966 1.898 0.805 0.459 0.850 0.550 CB 1.187 41 residues pruned to eliminate duplicates Z: 9 5.138 1.705 0.437 0.452 0.750 0.750 CB 1.039 9 residues pruned to eliminate duplicates Z: 7 6.980 1.783 0.449 0.498 1.000 0.667 CB 1.105 7 residues pruned to eliminate duplicates Z: 14 9.523 1.846 0.516 0.565 0.923 0.538 CB 0.960 14 residues pruned to eliminate duplicates Z: 30 16.250 1.928 0.768 0.439 0.828 0.621 CB 1.139 30 residues pruned to eliminate duplicates Z: 56 24.795 1.920 0.726 0.475 0.927 0.600 CB 1.116 56 residues pruned to eliminate duplicates Z: 17 11.337 1.952 0.608 0.472 0.938 0.562 CB 0.990 17 residues pruned to eliminate duplicates Z: 11 10.313 2.004 0.502 0.500 0.900 0.300 CB 1.204 11 residues pruned to eliminate duplicates Z: 28 10.002 1.896 0.488 0.383 0.778 0.556 CB 0.993 28 residues pruned to eliminate duplicates Z: 7 5.733 2.108 0.317 0.506 0.833 0.500 CB 1.005 7 residues pruned to eliminate duplicates Z: 13 10.444 1.955 0.652 0.513 0.917 0.417 CB 1.006 13 residues pruned to eliminate duplicates Z: 13 9.811 1.939 0.571 0.511 0.750 0.500 CB 1.226 13 residues pruned to eliminate duplicates Z: 11 9.577 1.996 0.605 0.456 0.800 0.500 CB 1.237 11 residues pruned to eliminate duplicates Z: 15 9.730 1.968 0.646 0.385 0.786 0.286 CB 1.155 15 residues pruned to eliminate duplicates Z: 12 6.495 1.813 0.648 0.421 0.636 0.455 CB 1.119 12 residues pruned to eliminate duplicates Z: 28 12.406 1.917 0.468 0.376 0.889 0.481 CB 1.090 28 residues pruned to eliminate duplicates Z: 25 11.656 1.903 0.508 0.355 0.792 0.458 CB 1.225 25 residues pruned to eliminate duplicates Z: 25 11.323 1.903 0.530 0.347 0.750 0.417 CB 1.249 25 residues pruned to eliminate duplicates Z: 15 9.495 1.880 0.647 0.316 0.857 0.500 CB 1.172 15 residues pruned to eliminate duplicates Z: 21 12.019 1.830 0.574 0.357 0.950 0.450 CB 1.146 21 residues pruned to eliminate duplicates Z: 22 11.949 1.787 0.731 0.320 0.905 0.524 CB 1.137 22 residues pruned to eliminate duplicates Z: 31 13.522 1.905 0.606 0.379 0.833 0.433 CB 1.101 31 residues pruned to eliminate duplicates Z: 16 11.351 1.795 0.728 0.318 0.933 0.467 CB 1.238 16 residues pruned to eliminate duplicates Z: 17 14.605 1.908 0.704 0.388 1.000 0.438 CB 1.264 17 residues pruned to eliminate duplicates Z: 32 12.101 1.850 0.446 0.351 0.806 0.387 CB 1.184 32 residues pruned to eliminate duplicates Z: 22 13.238 1.883 0.545 0.392 1.000 0.429 CB 1.113 22 residues pruned to eliminate duplicates Z: 67 27.247 1.922 0.715 0.446 0.924 0.606 CB 1.163 67 residues pruned to eliminate duplicates Z: 17 12.595 1.913 0.398 0.380 1.000 0.750 CB 1.339 17 residues pruned to eliminate duplicates Z: 30 15.484 1.897 0.887 0.368 0.828 0.448 CB 1.119 30 residues pruned to eliminate duplicates Z: 19 12.867 1.905 0.506 0.399 1.000 0.667 CB 1.176 19 residues pruned to eliminate duplicates Z: 25 15.786 1.959 0.641 0.393 0.917 0.542 CB 1.225 25 residues pruned to eliminate duplicates Z: 39 16.879 1.824 0.695 0.400 0.947 0.526 CB 1.039 39 residues pruned to eliminate duplicates Z: 27 12.466 1.806 0.646 0.382 0.846 0.385 CB 1.101 27 residues pruned to eliminate duplicates Z: 20 11.290 1.774 0.659 0.422 0.947 0.632 CB 1.007 20 residues pruned to eliminate duplicates Z: 26 14.609 1.839 0.458 0.436 0.920 0.640 CB 1.265 25 residues pruned to eliminate duplicates Z: 6 3.290 1.683 0.301 0.142 0.800 0.200 N 1.307 6 residues pruned to eliminate duplicates Z: 19 12.560 1.849 0.351 0.478 0.944 0.722 CB 1.283 19 residues pruned to eliminate duplicates Z: 9 6.107 1.836 0.773 0.373 0.625 0.625 N 1.215 9 residues pruned to eliminate duplicates Z: 16 10.106 1.721 0.354 0.410 0.933 0.733 N 1.318 16 residues pruned to eliminate duplicates Z: 12 3.453 1.807 -0.126 0.292 0.727 0.273 CB 1.145 12 residues pruned to eliminate duplicates Z: 7 4.503 1.834 0.220 0.317 0.833 0.833 CB 1.207 7 residues pruned to eliminate duplicates Z: 11 10.113 1.685 0.537 0.428 1.000 0.700 CB 1.331 11 residues pruned to eliminate duplicates Z: 20 12.622 1.793 0.474 0.423 0.947 0.579 CB 1.252 20 residues pruned to eliminate duplicates Z: 20 14.317 1.824 0.609 0.426 0.947 0.526 CB 1.275 20 residues pruned to eliminate duplicates Z: 10 9.961 1.716 0.521 0.531 1.000 0.889 CB 1.234 10 residues pruned to eliminate duplicates Z: 6 2.852 1.318 1.283 0.296 1.000 0.200 CB 0.532 6 residues pruned to eliminate duplicates Z: 11 9.718 1.842 0.875 0.397 0.800 0.500 CB 1.239 17 residues pruned to eliminate duplicates Z: 31 15.884 1.851 0.740 0.452 0.867 0.533 CB 1.092 31 residues pruned to eliminate duplicates Z: 20 13.621 1.744 0.669 0.455 0.895 0.421 CB 1.257 20 residues pruned to eliminate duplicates Z: 22 17.233 1.926 0.800 0.490 0.857 0.619 CB 1.278 24 residues pruned to eliminate duplicates Z: 6 2.751 1.373 0.847 0.309 0.800 0.600 N 0.750 6 residues pruned to eliminate duplicates Z: 9 7.146 1.730 0.482 0.611 0.875 0.750 CB 1.014 9 residues pruned to eliminate duplicates Z: 15 11.490 1.858 0.488 0.450 1.000 0.500 CB 1.169 15 residues pruned to eliminate duplicates Z: 22 13.747 1.845 0.852 0.460 0.810 0.619 CB 1.130 22 residues pruned to eliminate duplicates Z: 28 14.447 1.839 0.681 0.355 0.815 0.370 CB 1.291 28 residues pruned to eliminate duplicates Z: 29 13.340 1.815 0.778 0.468 0.821 0.714 CB 0.983 22 residues pruned to eliminate duplicates Z: 6 2.993 1.511 0.888 0.389 0.600 0.600 N 0.880 6 1.110 1.324 0.002 0.274 0.600 0.400 O 0.806 ? Z: 9 18.657 1.817 1.077 0.839 0.875 0.500 CA 1.492 11 residues pruned to eliminate duplicates Z: 9 13.184 1.725 0.806 0.738 0.875 0.500 N 1.381 9 residues pruned to eliminate duplicates Z: 11 14.703 1.554 1.014 0.766 0.900 0.500 N 1.303 11 residues pruned to eliminate duplicates Z: 19 13.794 1.969 0.734 0.548 0.889 0.556 CB 1.022 19 residues pruned to eliminate duplicates Z: 20 19.337 1.939 0.759 0.626 0.947 0.684 CB 1.219 19 residues pruned to eliminate duplicates Z: 12 14.760 1.886 0.532 0.693 0.909 0.727 N 1.420 12 residues pruned to eliminate duplicates Z: 6 3.619 1.360 0.902 0.335 1.000 0.800 N 0.749 6 residues pruned to eliminate duplicates Z: 25 11.880 1.750 0.621 0.395 0.750 0.625 CB 1.273 25 residues pruned to eliminate duplicates Z: 19 16.509 1.989 0.712 0.541 0.944 0.722 CB 1.162 19 residues pruned to eliminate duplicates Z: 19 15.533 1.954 0.683 0.516 0.833 0.556 CB 1.315 19 residues pruned to eliminate duplicates Z: 18 18.413 1.982 0.675 0.616 0.941 0.765 CB 1.281 18 residues pruned to eliminate duplicates Z: 12 8.047 1.848 0.428 0.580 0.909 0.455 CB 0.937 12 residues pruned to eliminate duplicates Z: 8 12.564 1.842 0.711 0.687 1.000 0.857 CB 1.270 8 residues pruned to eliminate duplicates Z: 9 8.668 1.730 0.650 0.537 1.000 0.750 CB 1.036 9 residues pruned to eliminate duplicates Z: 8 10.346 1.871 0.561 0.611 1.000 0.714 CB 1.205 8 residues pruned to eliminate duplicates Z: 7 18.470 2.018 0.896 0.826 1.000 0.833 CB 1.486 7 residues pruned to eliminate duplicates Z: 6 2.236 1.309 0.157 0.473 0.800 0.800 CB 0.848 6 residues pruned to eliminate duplicates Z: 9 12.060 1.921 0.526 0.701 0.875 0.875 CB 1.384 12 residues pruned to eliminate duplicates Z: 6 3.269 1.517 0.587 0.307 0.800 0.800 CA 0.941 Z: 6 2.932 1.556 0.199 0.303 0.800 0.600 O 1.093 6 residues pruned to eliminate duplicates 223 residues left after pruning, divided into chains as follows: A: 6 B: 26 C: 31 D: 19 E: 97 F: 44 CC for partial structure against native data = 36.21 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.631, Connect. = 0.684 for dens.mod. cycle 1 = 0.300, Contrast = 0.721, Connect. = 0.711 for dens.mod. cycle 2 = 0.300, Contrast = 0.857, Connect. = 0.738 for dens.mod. cycle 3 = 0.300, Contrast = 0.872, Connect. = 0.740 for dens.mod. cycle 4 = 0.300, Contrast = 0.882, Connect. = 0.739 for dens.mod. cycle 5 = 0.300, Contrast = 0.882, Connect. = 0.740 for dens.mod. cycle 6 = 0.300, Contrast = 0.883, Connect. = 0.741 for dens.mod. cycle 7 = 0.300, Contrast = 0.881, Connect. = 0.742 for dens.mod. cycle 8 = 0.300, Contrast = 0.880, Connect. = 0.742 for dens.mod. cycle 9 = 0.300, Contrast = 0.878, Connect. = 0.742 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 905 peaks > 0.5 sigma used to seed fragment search Space for about 436 unique residues taking solvent into account 215 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 15.606 1.981 0.965 0.792 1.000 0.833 CB 1.267 B: 13 5.647 1.582 0.382 0.344 0.667 0.333 CB 1.326 C: 9 10.169 1.857 0.633 0.668 0.875 0.875 CB 1.160 D: 9 3.168 1.544 0.317 0.303 0.500 0.250 CA 1.372 9 residues pruned to eliminate duplicates E: 10 14.548 1.977 0.528 0.665 0.889 0.667 N 1.550 9 residues pruned to eliminate duplicates F: 10 8.237 1.773 0.494 0.435 0.889 0.667 CB 1.247 G: 9 14.491 1.749 0.642 0.828 1.000 0.750 CB 1.343 10 residues pruned to eliminate duplicates H: 8 2.572 1.565 0.065 0.477 0.857 0.571 CB 0.696 I: 7 18.446 1.853 0.868 0.788 1.000 0.833 CA 1.689 6 residues pruned to eliminate duplicates J: 7 9.877 2.050 0.669 0.775 0.833 0.500 CB 1.110 7 residues pruned to eliminate duplicates K: 25 17.305 1.840 0.524 0.477 0.958 0.500 CB 1.345 12 residues pruned to eliminate duplicates L: 7 5.212 1.715 0.249 0.651 1.000 0.833 CB 0.863 M: 9 14.789 1.744 0.941 0.755 0.875 0.750 N 1.407 9 residues pruned to eliminate duplicates N: 12 5.357 1.708 0.342 0.594 0.727 0.636 CB 0.886 12 residues pruned to eliminate duplicates O: 15 9.803 1.735 0.592 0.436 0.929 0.643 CB 1.091 7 residues pruned to eliminate duplicates P: 12 8.267 1.727 0.667 0.382 0.727 0.455 N 1.349 4 residues pruned to eliminate duplicates Q: 26 14.695 1.865 0.834 0.463 0.920 0.680 CB 0.970 R: 21 12.692 1.865 0.810 0.388 0.750 0.400 CB 1.262 12 residues pruned to eliminate duplicates S: 9 12.310 1.864 0.619 0.632 0.875 0.625 CB 1.456 10 residues pruned to eliminate duplicates T: 9 8.140 1.849 0.373 0.649 0.875 0.375 CB 1.128 U: 8 12.786 1.624 0.750 0.864 1.000 0.714 N 1.247 8 residues pruned to eliminate duplicates V: 11 8.392 1.684 0.600 0.503 0.900 0.600 CB 1.091 W: 12 7.481 1.666 0.227 0.594 0.818 0.818 CB 1.232 8 residues pruned to eliminate duplicates 6 1.720 1.429 0.138 0.591 1.000 0.600 CB 0.433 ? X: 11 11.411 1.696 0.724 0.376 0.900 0.700 O 1.565 Y: 20 16.233 1.954 0.739 0.324 0.947 0.474 CB 1.404 20 residues pruned to eliminate duplicates Z: 10 15.051 1.874 1.003 0.624 1.000 0.778 CB 1.189 Z: 7 3.443 1.954 0.011 0.444 0.667 0.667 CB 1.130 Z: 8 18.917 1.923 0.559 0.906 1.000 1.000 CB 1.697 8 residues pruned to eliminate duplicates Z: 12 7.706 1.732 0.509 0.561 0.909 0.636 CB 0.922 Z: 14 9.830 1.833 0.478 0.581 0.923 0.615 CB 1.008 23 residues pruned to eliminate duplicates Z: 6 3.115 1.716 0.482 0.523 1.000 0.600 CB 0.535 Z: 12 11.770 1.830 0.292 0.706 0.909 0.636 CB 1.370 9 residues pruned to eliminate duplicates Z: 22 20.720 1.926 0.783 0.446 0.952 0.571 CB 1.461 34 residues pruned to eliminate duplicates Z: 8 7.766 1.659 0.571 0.620 0.857 0.714 CB 1.173 Z: 6 2.123 1.596 0.502 0.374 1.000 0.600 CB 0.453 Z: 19 10.421 1.903 0.586 0.400 0.778 0.611 CB 1.163 20 residues pruned to eliminate duplicates Z: 14 9.131 1.884 0.276 0.377 0.846 0.462 CB 1.419 15 residues pruned to eliminate duplicates Z: 19 13.977 1.951 0.555 0.488 0.833 0.389 CB 1.319 19 residues pruned to eliminate duplicates Z: 11 10.454 1.782 0.391 0.517 0.900 0.700 CB 1.457 11 residues pruned to eliminate duplicates Z: 7 7.556 1.816 0.533 0.534 0.833 0.667 CB 1.287 Z: 6 3.052 1.377 0.138 0.446 1.000 0.600 CB 0.920 Z: 11 6.675 1.693 0.416 0.391 0.900 0.600 CB 1.098 Z: 11 6.618 1.828 0.288 0.358 0.800 0.400 CB 1.295 11 residues pruned to eliminate duplicates Z: 26 13.665 1.861 0.711 0.486 0.880 0.680 CB 0.989 26 residues pruned to eliminate duplicates Z: 9 6.405 1.761 0.453 0.613 0.875 0.625 CB 0.909 Z: 7 5.069 1.518 1.121 0.377 0.833 0.500 CB 0.880 Z: 6 3.866 1.633 0.237 0.469 0.800 0.600 N 1.104 Z: 17 10.100 1.862 0.309 0.513 0.938 0.562 CB 1.090 17 residues pruned to eliminate duplicates Z: 24 15.672 1.804 0.564 0.352 1.000 0.478 CB 1.360 23 residues pruned to eliminate duplicates Z: 20 18.170 1.984 0.812 0.549 0.895 0.684 CB 1.235 22 residues pruned to eliminate duplicates Z: 10 6.116 1.737 0.213 0.489 0.778 0.556 CB 1.259 Z: 16 9.627 1.936 0.649 0.428 0.867 0.533 CB 0.968 16 residues pruned to eliminate duplicates Z: 27 13.690 1.780 0.425 0.446 0.808 0.500 CB 1.385 27 residues pruned to eliminate duplicates Z: 8 7.814 1.732 0.479 0.673 1.000 0.857 CB 0.983 9 residues pruned to eliminate duplicates Z: 12 11.094 1.798 0.280 0.758 0.818 0.636 CB 1.411 12 residues pruned to eliminate duplicates Z: 6 4.916 1.763 0.750 0.589 0.800 0.600 CB 0.818 5 residues pruned to eliminate duplicates Z: 8 4.306 1.557 0.116 0.596 0.857 0.857 N 0.998 8 residues pruned to eliminate duplicates Z: 8 8.474 1.784 0.498 0.596 1.000 0.857 CB 1.093 Z: 6 5.124 1.350 0.413 0.824 1.000 1.000 N 0.907 Z: 7 2.304 1.770 -0.237 0.502 0.833 0.667 CB 0.834 Z: 8 9.295 1.727 0.253 0.658 1.000 0.714 N 1.402 7 residues pruned to eliminate duplicates Z: 12 7.820 1.756 0.585 0.488 0.909 0.545 CB 0.943 Z: 11 8.229 1.832 0.533 0.291 0.900 0.600 CB 1.301 Z: 6 5.001 1.806 0.447 0.537 0.800 0.600 CB 1.031 Z: 12 9.594 1.772 0.415 0.636 0.818 0.727 CB 1.241 11 residues pruned to eliminate duplicates Z: 6 3.646 1.599 0.515 0.395 0.800 0.600 CB 0.939 Z: 11 11.668 1.745 0.527 0.594 1.000 0.700 CB 1.265 11 residues pruned to eliminate duplicates Z: 16 9.705 1.833 0.363 0.408 0.867 0.667 CB 1.275 Z: 6 4.946 1.533 0.836 0.307 0.800 0.400 N 1.217 Z: 22 10.010 1.804 0.414 0.343 0.857 0.429 CB 1.185 34 residues pruned to eliminate duplicates Z: 12 9.703 1.882 0.893 0.463 0.909 0.636 CB 0.938 12 residues pruned to eliminate duplicates Z: 9 16.183 1.719 1.112 0.746 0.875 0.750 N 1.446 9 residues pruned to eliminate duplicates Z: 11 11.321 1.808 0.572 0.534 0.900 0.700 CB 1.353 14 residues pruned to eliminate duplicates Z: 6 4.099 1.773 0.551 0.524 0.800 0.400 CB 0.814 Z: 6 4.145 1.419 0.454 0.650 0.800 0.800 CB 0.976 Z: 11 7.262 1.958 0.275 0.598 0.900 0.400 CB 0.931 16 residues pruned to eliminate duplicates Z: 9 3.456 1.724 0.100 0.306 0.625 0.500 CB 1.279 Z: 8 3.883 1.633 0.565 0.338 0.571 0.429 N 1.200 Z: 23 13.340 1.885 0.461 0.413 0.955 0.545 CB 1.185 23 residues pruned to eliminate duplicates Z: 9 2.190 1.690 -0.285 0.396 0.875 0.250 CB 0.817 Z: 11 12.375 1.818 0.572 0.693 0.900 0.700 N 1.276 9 residues pruned to eliminate duplicates Z: 9 4.178 1.558 0.403 0.529 0.750 0.250 CB 0.875 8 residues pruned to eliminate duplicates Z: 9 12.464 1.757 0.951 0.796 0.750 0.625 CB 1.323 9 residues pruned to eliminate duplicates Z: 9 5.807 1.822 0.708 0.505 0.750 0.625 CB 0.875 9 residues pruned to eliminate duplicates Z: 9 6.002 1.706 0.435 0.503 0.875 0.500 CB 0.988 11 residues pruned to eliminate duplicates Z: 10 11.362 1.933 0.551 0.522 1.000 0.778 CB 1.236 10 residues pruned to eliminate duplicates Z: 6 4.107 1.545 0.398 0.317 0.800 0.600 O 1.301 Z: 12 4.285 1.588 0.425 0.330 0.818 0.636 CB 0.840 Z: 7 3.150 1.511 0.090 0.485 0.833 0.667 CB 0.952 Z: 17 7.523 1.768 0.442 0.377 0.750 0.500 CB 1.122 17 residues pruned to eliminate duplicates Z: 9 6.227 1.814 0.196 0.386 0.875 0.625 CB 1.308 6 residues pruned to eliminate duplicates Z: 21 18.124 1.853 0.657 0.492 1.000 0.650 CB 1.331 21 residues pruned to eliminate duplicates Z: 6 2.334 1.883 0.147 0.340 0.800 0.400 CB 0.720 6 residues pruned to eliminate duplicates Z: 6 3.006 1.706 0.500 0.453 0.800 0.400 CB 0.689 Z: 31 13.645 1.739 0.699 0.392 0.900 0.600 CB 1.051 27 residues pruned to eliminate duplicates Z: 7 4.831 1.296 0.732 0.339 1.000 0.500 CB 1.047 Z: 8 4.946 1.574 0.533 0.431 0.857 0.571 CA 0.971 8 residues pruned to eliminate duplicates Z: 8 3.455 1.547 0.150 0.463 0.714 0.571 CB 1.066 6 residues pruned to eliminate duplicates Z: 21 16.041 1.953 0.550 0.575 0.900 0.700 CB 1.224 21 residues pruned to eliminate duplicates Z: 11 2.086 1.639 0.150 0.333 0.800 0.600 CB 0.525 11 residues pruned to eliminate duplicates Z: 8 8.402 1.759 0.485 0.746 1.000 0.571 CB 0.976 9 residues pruned to eliminate duplicates Z: 11 11.834 1.696 0.546 0.678 0.900 0.600 CB 1.347 8 residues pruned to eliminate duplicates Z: 19 15.770 1.822 0.763 0.463 1.000 0.667 CB 1.201 19 residues pruned to eliminate duplicates Z: 9 16.567 1.765 0.674 0.822 1.000 0.875 N 1.500 9 residues pruned to eliminate duplicates Z: 22 12.234 1.814 0.866 0.482 0.905 0.667 CB 0.888 22 residues pruned to eliminate duplicates Z: 19 10.628 1.913 0.551 0.461 0.833 0.611 CB 1.054 19 residues pruned to eliminate duplicates Z: 13 7.594 1.756 0.570 0.476 0.833 0.333 CB 0.978 7 residues pruned to eliminate duplicates Z: 10 7.842 1.763 0.499 0.622 0.889 0.778 CB 0.992 10 residues pruned to eliminate duplicates Z: 6 2.239 1.461 0.607 0.460 0.800 0.800 N 0.556 Z: 7 8.380 1.837 0.344 0.759 1.000 0.500 CB 1.101 7 residues pruned to eliminate duplicates Z: 10 3.098 1.843 0.377 0.279 0.556 0.222 CB 0.940 10 residues pruned to eliminate duplicates Z: 7 2.875 1.323 0.906 0.249 0.667 0.500 N 0.932 Z: 20 11.988 1.919 0.505 0.442 0.842 0.421 CB 1.200 20 residues pruned to eliminate duplicates Z: 19 15.304 1.849 0.674 0.446 0.944 0.778 CB 1.304 18 residues pruned to eliminate duplicates Z: 8 2.349 1.313 0.371 0.217 0.714 0.286 N 0.963 Z: 15 10.929 1.660 0.543 0.572 0.929 0.714 CB 1.146 10 residues pruned to eliminate duplicates Z: 11 3.820 1.616 0.040 0.378 0.900 0.500 CB 0.910 Z: 8 13.416 1.698 1.228 0.627 0.857 0.571 N 1.387 8 residues pruned to eliminate duplicates Z: 7 3.782 1.740 0.054 0.635 1.000 0.500 CB 0.742 6 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 3.234 1.741 0.143 0.284 0.800 0.600 CB 1.158 6 residues pruned to eliminate duplicates Z: 7 3.056 1.681 0.292 0.220 0.667 0.333 CB 1.196 5 residues pruned to eliminate duplicates Z: 6 6.351 1.438 0.846 0.433 1.000 0.400 CB 1.146 6 residues pruned to eliminate duplicates Z: 27 15.212 1.817 0.710 0.474 0.962 0.577 CB 1.026 25 residues pruned to eliminate duplicates Z: 6 2.147 1.660 -0.116 0.298 0.600 0.400 N 1.366 6 residues pruned to eliminate duplicates Z: 23 14.030 1.883 0.739 0.478 0.864 0.773 CB 1.081 27 residues pruned to eliminate duplicates Z: 6 4.081 1.359 1.057 0.364 0.800 0.600 CA 0.945 6 residues pruned to eliminate duplicates Z: 24 17.273 1.970 0.879 0.485 0.957 0.696 CB 1.032 24 residues pruned to eliminate duplicates Z: 25 17.561 1.941 0.842 0.468 0.958 0.542 CB 1.081 28 residues pruned to eliminate duplicates Z: 6 2.022 1.431 0.462 0.341 0.800 0.800 CB 0.642 6 residues pruned to eliminate duplicates Z: 8 7.484 1.850 0.470 0.679 1.000 0.714 CB 0.882 8 residues pruned to eliminate duplicates Z: 22 14.214 1.915 0.895 0.504 0.905 0.571 CB 0.941 22 residues pruned to eliminate duplicates Z: 17 9.261 1.906 0.701 0.521 0.812 0.625 CB 0.861 17 residues pruned to eliminate duplicates Z: 27 11.419 1.852 0.578 0.452 0.846 0.538 CB 0.951 27 residues pruned to eliminate duplicates Z: 8 3.993 1.531 0.300 0.462 0.857 0.571 CB 0.919 7 residues pruned to eliminate duplicates Z: 8 17.727 1.919 0.784 0.837 1.000 0.857 N 1.463 8 residues pruned to eliminate duplicates Z: 9 13.903 1.891 0.505 0.787 0.875 0.875 N 1.533 9 residues pruned to eliminate duplicates Z: 23 15.016 2.002 0.512 0.513 0.818 0.545 CB 1.276 25 residues pruned to eliminate duplicates Z: 9 14.194 1.664 0.684 0.888 1.000 1.000 CB 1.290 9 residues pruned to eliminate duplicates Z: 23 15.560 1.969 0.674 0.511 0.864 0.545 CB 1.153 23 residues pruned to eliminate duplicates Z: 11 20.126 2.030 0.785 0.655 1.000 0.800 N 1.521 17 residues pruned to eliminate duplicates Z: 7 5.273 1.866 0.863 0.471 0.667 0.167 N 0.957 7 residues pruned to eliminate duplicates Z: 22 18.988 2.004 0.637 0.590 0.857 0.619 CB 1.352 22 residues pruned to eliminate duplicates Z: 19 20.937 2.089 0.721 0.618 0.944 0.611 CB 1.300 19 residues pruned to eliminate duplicates Z: 24 15.702 1.935 0.662 0.524 0.826 0.609 CB 1.204 24 residues pruned to eliminate duplicates Z: 6 4.858 1.602 0.986 0.480 1.000 0.400 CB 0.697 6 residues pruned to eliminate duplicates Z: 25 18.751 1.927 0.785 0.574 0.875 0.458 CB 1.185 31 residues pruned to eliminate duplicates Z: 6 4.831 1.358 0.793 0.426 1.000 0.800 N 0.958 Z: 10 13.481 2.005 0.563 0.653 0.889 0.778 CB 1.398 16 residues pruned to eliminate duplicates Z: 19 17.718 2.031 0.676 0.545 0.889 0.556 CB 1.320 19 residues pruned to eliminate duplicates Z: 20 16.285 1.995 0.647 0.562 0.947 0.684 CB 1.130 20 residues pruned to eliminate duplicates Z: 12 7.732 1.972 0.509 0.475 0.727 0.727 CB 1.105 12 residues pruned to eliminate duplicates Z: 22 15.818 1.921 0.642 0.509 0.905 0.667 CB 1.198 20 residues pruned to eliminate duplicates Z: 13 11.551 1.703 0.648 0.656 0.750 0.667 N 1.371 13 residues pruned to eliminate duplicates Z: 20 15.493 1.968 0.744 0.568 0.895 0.789 CB 1.083 20 residues pruned to eliminate duplicates Z: 19 19.410 2.030 0.793 0.550 0.944 0.667 CB 1.267 22 residues pruned to eliminate duplicates Z: 6 4.694 1.274 0.694 0.414 1.000 1.000 N 1.064 6 residues pruned to eliminate duplicates Z: 12 6.967 1.670 0.538 0.458 0.909 0.727 CB 0.940 10 residues pruned to eliminate duplicates Z: 6 3.192 1.183 0.517 0.338 1.000 0.600 N 0.949 5 residues pruned to eliminate duplicates Z: 7 4.745 1.661 0.552 0.420 0.667 0.333 CA 1.226 7 residues pruned to eliminate duplicates Z: 22 13.339 1.852 0.650 0.365 0.952 0.429 CB 1.157 23 residues pruned to eliminate duplicates Z: 6 7.180 1.757 1.099 0.425 0.800 0.800 N 1.176 6 residues pruned to eliminate duplicates Z: 39 22.549 1.850 0.794 0.487 0.921 0.684 CB 1.213 48 residues pruned to eliminate duplicates Z: 6 5.727 1.618 0.733 0.302 1.000 0.400 N 1.139 6 residues pruned to eliminate duplicates Z: 23 18.110 1.912 0.711 0.479 0.955 0.818 CB 1.263 23 residues pruned to eliminate duplicates Z: 22 17.367 1.959 0.737 0.407 0.905 0.476 CB 1.357 22 residues pruned to eliminate duplicates Z: 39 18.665 1.890 0.660 0.427 0.895 0.553 CB 1.164 46 residues pruned to eliminate duplicates Z: 22 18.194 1.945 0.798 0.423 0.905 0.619 CB 1.359 22 residues pruned to eliminate duplicates Z: 22 17.623 1.946 0.788 0.447 0.952 0.619 CB 1.225 22 residues pruned to eliminate duplicates Z: 23 19.179 1.875 0.758 0.461 0.955 0.682 CB 1.352 23 residues pruned to eliminate duplicates Z: 23 18.369 1.901 0.802 0.427 0.909 0.545 CB 1.355 23 residues pruned to eliminate duplicates Z: 20 22.015 1.992 0.824 0.498 1.000 0.789 CB 1.393 20 residues pruned to eliminate duplicates Z: 22 21.784 1.902 0.778 0.475 0.952 0.476 CB 1.514 22 residues pruned to eliminate duplicates Z: 22 18.849 1.932 0.587 0.458 0.952 0.667 CB 1.470 22 residues pruned to eliminate duplicates Z: 34 21.652 1.927 0.745 0.448 0.909 0.545 CB 1.300 34 residues pruned to eliminate duplicates Z: 30 14.444 1.811 0.445 0.419 0.862 0.552 CB 1.293 44 residues pruned to eliminate duplicates Z: 7 4.281 1.364 1.477 0.396 0.833 0.500 CA 0.692 7 residues pruned to eliminate duplicates Z: 20 13.798 1.908 0.629 0.459 0.789 0.632 CB 1.345 20 residues pruned to eliminate duplicates Z: 9 16.241 2.013 0.701 0.718 1.000 0.750 CB 1.377 16 residues pruned to eliminate duplicates Z: 7 8.287 1.709 0.366 0.523 1.000 0.833 CB 1.417 6 residues pruned to eliminate duplicates 7 1.781 1.459 0.282 0.362 0.500 0.167 CB 0.902 ? Z: 6 2.580 1.294 0.603 0.333 0.800 0.200 CB 0.835 Z: 7 4.724 1.425 0.685 0.364 1.000 0.833 O 0.930 4 residues pruned to eliminate duplicates Z: 9 8.731 1.536 0.475 0.585 1.000 0.375 CA 1.256 12 residues pruned to eliminate duplicates Z: 6 3.597 1.564 0.543 0.183 0.800 0.400 CB 1.220 6 1.376 1.482 0.333 0.100 0.600 0.400 N 0.865 ? Z: 6 4.150 1.517 0.379 0.506 0.800 0.600 N 1.102 5 residues pruned to eliminate duplicates 6 1.929 1.460 0.092 0.281 0.800 0.400 CA 0.866 ? Z: 7 4.111 1.657 0.304 0.598 0.833 0.500 N 0.849 6 1.654 1.308 0.605 0.188 0.800 0.200 CB 0.640 ? Z: 6 4.424 1.650 0.714 0.327 0.800 0.600 CB 1.058 6 residues pruned to eliminate duplicates Z: 8 8.115 1.768 0.605 0.713 0.857 0.714 CB 1.039 8 residues pruned to eliminate duplicates Z: 8 9.192 1.895 0.648 0.640 0.857 0.857 CB 1.139 8 residues pruned to eliminate duplicates 6 1.515 1.156 0.431 0.471 0.600 0.400 N 0.703 ? Z: 6 3.078 1.609 0.010 0.398 0.800 0.800 CA 1.179 Z: 6 2.023 1.501 0.241 0.326 0.800 0.600 CB 0.735 6 residues pruned to eliminate duplicates Z: 6 2.914 1.744 0.708 0.499 0.800 0.200 CB 0.547 Z: 6 2.594 1.443 0.696 0.133 0.800 0.200 CB 0.936 6 residues pruned to eliminate duplicates Z: 9 6.119 1.899 0.320 0.384 0.875 0.500 CB 1.116 9 residues pruned to eliminate duplicates Z: 17 9.273 1.851 0.315 0.385 0.875 0.812 CB 1.229 17 residues pruned to eliminate duplicates Z: 13 10.888 1.925 0.476 0.397 0.917 0.500 CB 1.344 21 residues pruned to eliminate duplicates Z: 6 3.049 1.583 -0.043 0.305 1.000 0.600 N 1.118 6 residues pruned to eliminate duplicates Z: 16 10.344 1.857 0.451 0.351 0.933 0.600 CB 1.248 16 residues pruned to eliminate duplicates Z: 25 9.789 1.863 0.263 0.388 0.875 0.500 CB 1.092 25 residues pruned to eliminate duplicates Z: 25 12.269 1.845 0.394 0.366 0.917 0.542 CB 1.227 19 residues pruned to eliminate duplicates 175 residues left after pruning, divided into chains as follows: A: 13 B: 9 C: 6 D: 6 E: 25 F: 7 G: 18 H: 50 I: 9 J: 7 K: 25 CC for partial structure against native data = 30.32 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.631, Connect. = 0.669 for dens.mod. cycle 1 = 0.300, Contrast = 0.728, Connect. = 0.702 for dens.mod. cycle 2 = 0.300, Contrast = 0.846, Connect. = 0.731 for dens.mod. cycle 3 = 0.300, Contrast = 0.856, Connect. = 0.733 for dens.mod. cycle 4 = 0.300, Contrast = 0.862, Connect. = 0.734 for dens.mod. cycle 5 = 0.300, Contrast = 0.861, Connect. = 0.735 for dens.mod. cycle 6 = 0.300, Contrast = 0.861, Connect. = 0.737 for dens.mod. cycle 7 = 0.300, Contrast = 0.858, Connect. = 0.738 for dens.mod. cycle 8 = 0.300, Contrast = 0.857, Connect. = 0.738 for dens.mod. cycle 9 = 0.300, Contrast = 0.854, Connect. = 0.738 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 909 peaks > 0.5 sigma used to seed fragment search Space for about 436 unique residues taking solvent into account 208 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 20.032 2.047 0.589 0.883 1.000 1.000 N 1.683 B: 24 9.595 1.651 0.385 0.356 0.870 0.435 CB 1.176 C: 6 2.757 1.851 0.754 0.299 0.400 0.400 CB 1.189 D: 30 20.343 1.985 0.644 0.464 0.897 0.621 CB 1.339 11 residues pruned to eliminate duplicates E: 9 16.036 1.773 0.753 0.807 1.000 0.750 O 1.395 F: 8 17.299 1.997 0.435 0.915 1.000 1.000 CA 1.612 8 residues pruned to eliminate duplicates G: 16 13.114 1.905 0.587 0.528 0.867 0.733 CB 1.258 H: 9 8.212 1.931 0.438 0.476 0.750 0.625 CB 1.428 I: 8 14.917 1.990 0.605 0.704 1.000 0.429 N 1.466 7 residues pruned to eliminate duplicates J: 9 13.006 1.773 0.678 0.842 1.000 0.875 N 1.152 8 residues pruned to eliminate duplicates K: 8 15.755 1.807 0.754 0.814 1.000 0.571 N 1.430 9 residues pruned to eliminate duplicates L: 13 11.950 1.778 0.459 0.567 0.917 0.667 CB 1.360 9 residues pruned to eliminate duplicates M: 8 5.823 1.698 0.889 0.540 0.714 0.571 CB 0.924 N: 9 7.941 1.856 0.450 0.573 0.875 0.625 CB 1.110 9 residues pruned to eliminate duplicates O: 10 5.990 1.732 0.414 0.466 0.778 0.556 CB 1.085 P: 13 6.748 1.658 0.422 0.405 0.750 0.500 CB 1.218 13 residues pruned to eliminate duplicates Q: 12 9.067 1.750 0.395 0.453 0.909 0.636 CB 1.293 R: 6 3.064 1.610 0.281 0.380 0.600 0.600 CB 1.258 6 residues pruned to eliminate duplicates S: 7 7.812 1.936 0.287 0.661 1.000 0.500 CB 1.102 T: 15 12.414 1.815 0.717 0.443 0.929 0.357 CB 1.215 15 residues pruned to eliminate duplicates U: 7 3.916 1.562 0.307 0.492 1.000 0.833 CB 0.790 V: 7 5.262 1.715 0.611 0.310 0.667 0.500 N 1.441 W: 7 2.542 1.383 0.328 0.250 0.667 0.333 CB 1.130 X: 8 19.361 1.887 0.705 0.887 1.000 0.857 N 1.640 7 residues pruned to eliminate duplicates Y: 10 5.710 1.713 0.299 0.367 0.667 0.333 CB 1.480 10 residues pruned to eliminate duplicates Z: 10 13.968 1.993 0.893 0.588 1.000 0.778 CB 1.134 Z: 31 21.105 1.909 0.690 0.477 0.933 0.600 CB 1.310 31 residues pruned to eliminate duplicates Z: 19 16.909 2.010 0.445 0.680 0.889 0.556 CB 1.309 8 residues pruned to eliminate duplicates Z: 18 13.594 1.910 0.541 0.556 0.882 0.588 CB 1.202 18 residues pruned to eliminate duplicates Z: 18 14.151 1.865 0.631 0.475 0.941 0.529 CB 1.229 10 residues pruned to eliminate duplicates Z: 10 9.806 1.858 0.521 0.505 0.778 0.667 CB 1.479 10 residues pruned to eliminate duplicates Z: 7 17.120 1.984 0.717 0.846 1.000 1.000 CB 1.525 7 residues pruned to eliminate duplicates Z: 18 12.754 1.872 0.415 0.481 0.941 0.706 CB 1.265 18 residues pruned to eliminate duplicates Z: 14 7.658 1.695 0.399 0.324 0.846 0.308 CB 1.285 14 residues pruned to eliminate duplicates Z: 23 16.314 1.983 0.840 0.446 0.864 0.591 CB 1.167 10 residues pruned to eliminate duplicates Z: 8 2.231 1.613 -0.113 0.383 0.857 0.714 CB 0.778 Z: 23 8.722 1.765 0.358 0.456 0.773 0.455 CB 1.051 35 residues pruned to eliminate duplicates Z: 8 9.046 1.921 0.925 0.458 1.000 0.429 CB 0.966 8 residues pruned to eliminate duplicates Z: 19 9.633 1.700 0.623 0.268 0.833 0.389 N 1.286 19 residues pruned to eliminate duplicates Z: 8 8.414 1.797 0.549 0.677 0.857 0.714 CB 1.132 7 residues pruned to eliminate duplicates Z: 19 16.804 1.866 0.557 0.570 0.889 0.444 CB 1.432 22 residues pruned to eliminate duplicates Z: 21 10.345 1.809 0.396 0.323 0.800 0.350 CB 1.391 21 residues pruned to eliminate duplicates Z: 12 9.699 1.832 0.559 0.529 0.909 0.818 CB 1.094 12 residues pruned to eliminate duplicates Z: 15 9.339 1.752 0.322 0.651 0.786 0.714 CB 1.192 Z: 10 6.504 1.833 0.480 0.409 0.778 0.444 CB 1.130 8 residues pruned to eliminate duplicates Z: 24 13.198 1.784 0.459 0.501 0.783 0.522 CB 1.349 46 residues pruned to eliminate duplicates Z: 12 8.418 1.819 0.473 0.529 0.909 0.636 CB 1.013 10 residues pruned to eliminate duplicates Z: 17 11.307 1.760 0.665 0.435 0.875 0.562 CB 1.179 Z: 7 8.105 1.961 0.373 0.697 0.833 0.667 CB 1.232 7 residues pruned to eliminate duplicates Z: 11 8.582 1.785 0.308 0.651 0.900 0.700 CB 1.123 11 residues pruned to eliminate duplicates Z: 7 3.452 1.573 0.561 0.367 0.500 0.333 O 1.323 Z: 6 2.200 1.505 0.490 0.460 0.600 0.400 N 0.761 Z: 7 5.149 1.639 0.555 0.561 1.000 0.833 CB 0.778 Z: 7 11.833 1.822 0.775 0.868 1.000 1.000 N 1.092 7 residues pruned to eliminate duplicates Z: 6 2.422 1.199 0.155 0.528 0.800 0.400 N 0.951 Z: 9 4.290 1.480 0.591 0.326 0.750 0.500 CB 1.040 Z: 9 5.664 1.685 0.275 0.480 0.875 0.625 CB 1.087 9 residues pruned to eliminate duplicates Z: 13 9.193 1.643 0.670 0.554 0.833 0.500 CB 1.101 13 residues pruned to eliminate duplicates Z: 9 16.405 1.674 0.987 0.784 1.000 0.500 O 1.358 9 residues pruned to eliminate duplicates Z: 22 9.190 1.797 0.298 0.381 0.952 0.571 CB 1.024 22 residues pruned to eliminate duplicates Z: 9 8.880 1.718 0.681 0.600 0.875 0.500 CB 1.129 9 residues pruned to eliminate duplicates Z: 8 16.265 1.881 0.500 0.867 1.000 0.714 N 1.594 8 residues pruned to eliminate duplicates Z: 9 4.548 1.829 -0.393 0.520 1.000 0.375 CB 1.418 10 residues pruned to eliminate duplicates Z: 8 2.731 1.440 0.384 0.234 0.857 0.571 N 0.823 Z: 22 10.141 1.854 0.431 0.499 0.762 0.619 CB 1.095 31 residues pruned to eliminate duplicates Z: 14 6.244 1.607 0.508 0.372 0.769 0.462 CB 1.066 14 residues pruned to eliminate duplicates Z: 7 4.458 1.536 0.434 0.335 0.833 0.500 CB 1.187 7 residues pruned to eliminate duplicates Z: 7 8.556 1.915 0.385 0.812 1.000 0.833 CB 1.004 8 residues pruned to eliminate duplicates Z: 29 14.929 1.792 0.442 0.476 0.857 0.571 CB 1.305 29 residues pruned to eliminate duplicates Z: 7 2.564 1.438 0.139 0.265 0.833 0.333 CB 1.002 Z: 13 10.055 1.870 0.153 0.582 0.917 0.750 CB 1.357 13 residues pruned to eliminate duplicates Z: 7 3.247 1.468 0.439 0.308 0.833 0.333 CB 0.932 Z: 12 8.293 1.816 0.228 0.555 0.909 0.727 CB 1.169 12 residues pruned to eliminate duplicates Z: 25 13.183 1.918 0.648 0.499 0.958 0.583 CB 0.889 25 residues pruned to eliminate duplicates Z: 8 6.666 1.663 0.493 0.507 0.857 0.286 N 1.175 8 residues pruned to eliminate duplicates Z: 9 8.797 1.871 0.342 0.411 1.000 0.625 CB 1.359 9 residues pruned to eliminate duplicates Z: 12 7.242 1.771 0.148 0.465 0.909 0.636 CB 1.224 12 residues pruned to eliminate duplicates 9 1.511 1.500 0.312 0.337 0.750 0.500 CB 0.432 ? Z: 6 3.841 1.845 0.095 0.734 0.800 0.400 CB 0.861 Z: 8 4.930 1.685 -0.053 0.530 0.857 0.286 N 1.322 Z: 23 13.994 1.958 0.743 0.522 0.909 0.636 CB 0.941 23 residues pruned to eliminate duplicates Z: 6 6.430 1.675 1.066 0.513 0.800 0.400 N 1.025 6 residues pruned to eliminate duplicates Z: 9 7.307 1.832 0.567 0.530 0.750 0.500 CB 1.166 6 residues pruned to eliminate duplicates Z: 7 5.390 1.866 0.162 0.586 0.833 0.500 CB 1.122 7 residues pruned to eliminate duplicates Z: 12 6.222 1.652 0.365 0.419 0.909 0.455 CA 0.996 12 residues pruned to eliminate duplicates Z: 7 7.842 1.848 0.362 0.755 1.000 0.667 CB 1.014 7 residues pruned to eliminate duplicates Z: 10 11.763 1.749 0.629 0.572 0.889 0.556 CA 1.445 10 residues pruned to eliminate duplicates Z: 13 3.964 1.534 0.464 0.328 0.750 0.500 CB 0.821 13 residues pruned to eliminate duplicates Z: 6 2.890 1.398 0.612 0.346 0.800 0.400 N 0.848 8 1.737 1.504 0.292 0.213 0.571 0.571 CB 0.829 ? Z: 20 6.878 1.727 0.511 0.322 0.789 0.368 CB 0.932 16 residues pruned to eliminate duplicates Z: 11 8.205 1.638 0.368 0.373 1.000 0.600 CB 1.327 11 residues pruned to eliminate duplicates Z: 8 4.058 1.651 0.467 0.411 0.714 0.714 CB 0.973 8 residues pruned to eliminate duplicates Z: 32 20.018 1.882 0.599 0.496 0.871 0.581 CB 1.377 32 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 15 9.799 1.760 0.412 0.599 0.786 0.643 CB 1.221 14 residues pruned to eliminate duplicates Z: 6 2.402 1.523 0.350 0.443 0.800 0.800 N 0.693 6 residues pruned to eliminate duplicates Z: 11 10.684 1.946 0.099 0.662 1.000 1.000 CB 1.360 12 residues pruned to eliminate duplicates Z: 6 2.086 1.532 -0.037 0.371 0.800 0.800 CB 0.908 6 residues pruned to eliminate duplicates Z: 12 7.843 1.792 0.135 0.464 0.909 0.636 CB 1.328 12 residues pruned to eliminate duplicates Z: 12 9.305 1.904 0.179 0.707 0.909 0.818 CB 1.140 12 residues pruned to eliminate duplicates Z: 12 11.864 1.992 0.234 0.655 0.909 0.727 CB 1.385 12 residues pruned to eliminate duplicates Z: 17 12.517 1.912 0.457 0.503 0.812 0.562 CB 1.378 17 residues pruned to eliminate duplicates Z: 17 13.491 1.900 0.501 0.547 0.875 0.562 CB 1.291 17 residues pruned to eliminate duplicates Z: 10 10.081 1.830 0.523 0.537 0.889 0.667 CB 1.309 7 1.906 1.270 0.013 0.433 0.833 0.500 N 0.777 ? Z: 10 3.534 1.319 0.169 0.511 0.778 0.444 CB 0.971 13 residues pruned to eliminate duplicates Z: 6 3.010 1.238 1.048 0.168 1.000 0.000 CB 0.795 6 residues pruned to eliminate duplicates Z: 12 8.715 1.838 0.633 0.385 0.909 0.545 CB 1.088 12 residues pruned to eliminate duplicates Z: 15 7.240 1.863 0.457 0.316 0.786 0.500 CB 1.111 15 residues pruned to eliminate duplicates Z: 25 15.775 1.971 0.655 0.457 0.958 0.667 CB 1.076 25 residues pruned to eliminate duplicates Z: 21 14.834 2.015 0.687 0.536 0.950 0.850 CB 0.992 22 residues pruned to eliminate duplicates Z: 6 4.634 1.506 0.970 0.402 0.800 0.400 CA 0.968 6 residues pruned to eliminate duplicates Z: 24 16.683 1.987 0.861 0.480 0.957 0.609 CB 1.003 24 residues pruned to eliminate duplicates Z: 8 17.951 1.898 0.700 0.836 1.000 0.714 N 1.573 8 residues pruned to eliminate duplicates Z: 19 18.088 2.051 0.632 0.590 0.944 0.611 CB 1.237 19 residues pruned to eliminate duplicates Z: 8 14.888 1.896 0.744 0.760 0.857 0.429 CA 1.577 8 residues pruned to eliminate duplicates Z: 19 18.248 2.079 0.661 0.578 0.944 0.556 CB 1.224 19 residues pruned to eliminate duplicates Z: 12 16.452 1.973 0.695 0.697 0.909 0.455 CB 1.363 13 residues pruned to eliminate duplicates Z: 11 14.926 2.047 0.446 0.639 0.900 0.400 CB 1.556 11 residues pruned to eliminate duplicates Z: 17 10.943 1.884 0.460 0.481 0.875 0.375 CB 1.158 12 residues pruned to eliminate duplicates Z: 11 13.481 2.075 0.509 0.610 0.900 0.400 CB 1.363 16 residues pruned to eliminate duplicates Z: 9 6.830 1.394 0.880 0.441 0.875 0.500 CB 1.118 9 residues pruned to eliminate duplicates Z: 18 18.086 2.088 0.675 0.631 0.941 0.706 CB 1.179 18 residues pruned to eliminate duplicates Z: 24 16.991 1.894 0.565 0.529 1.000 0.652 CB 1.162 19 residues pruned to eliminate duplicates Z: 6 2.951 1.343 0.531 0.325 1.000 0.800 CB 0.778 6 residues pruned to eliminate duplicates Z: 18 16.322 2.081 0.743 0.631 0.824 0.588 CB 1.172 19 residues pruned to eliminate duplicates Z: 8 18.953 2.054 0.466 0.886 1.000 1.000 CA 1.716 8 residues pruned to eliminate duplicates Z: 10 12.102 2.030 0.866 0.549 0.667 0.222 N 1.522 10 residues pruned to eliminate duplicates Z: 9 12.724 2.048 0.424 0.702 0.875 0.625 CB 1.467 9 residues pruned to eliminate duplicates Z: 16 17.045 2.016 0.400 0.662 0.933 0.667 CB 1.437 16 residues pruned to eliminate duplicates Z: 11 10.492 1.891 0.429 0.576 0.800 0.600 CA 1.426 11 residues pruned to eliminate duplicates Z: 17 13.064 1.944 0.482 0.527 0.875 0.562 CB 1.261 17 residues pruned to eliminate duplicates Z: 21 12.406 1.838 0.451 0.487 0.900 0.450 CB 1.171 21 residues pruned to eliminate duplicates Z: 20 15.622 1.898 0.483 0.558 0.895 0.579 CB 1.345 20 residues pruned to eliminate duplicates Z: 17 14.001 1.949 0.427 0.497 0.938 0.562 CB 1.346 17 residues pruned to eliminate duplicates Z: 17 16.417 2.036 0.303 0.619 0.938 0.750 CB 1.475 17 residues pruned to eliminate duplicates Z: 18 11.896 1.966 0.258 0.551 0.882 0.647 CB 1.258 18 residues pruned to eliminate duplicates Z: 18 13.300 1.967 0.401 0.525 0.824 0.647 CB 1.386 18 residues pruned to eliminate duplicates Z: 19 16.021 1.902 0.409 0.552 0.889 0.722 CB 1.507 19 residues pruned to eliminate duplicates Z: 18 13.418 1.925 0.542 0.535 0.882 0.647 CB 1.200 18 residues pruned to eliminate duplicates Z: 11 10.209 1.738 0.558 0.680 1.000 0.700 CB 1.011 11 residues pruned to eliminate duplicates Z: 42 17.264 1.830 0.511 0.436 0.805 0.415 CB 1.294 42 residues pruned to eliminate duplicates Z: 13 7.705 1.771 0.613 0.320 0.667 0.333 N 1.425 13 residues pruned to eliminate duplicates Z: 36 16.249 1.858 0.616 0.392 0.829 0.371 CB 1.238 36 residues pruned to eliminate duplicates Z: 26 10.840 1.688 0.441 0.345 0.840 0.480 CB 1.255 26 residues pruned to eliminate duplicates Z: 32 19.637 1.889 0.659 0.496 0.968 0.581 CB 1.168 32 residues pruned to eliminate duplicates Z: 16 10.325 1.776 0.472 0.363 0.933 0.600 CB 1.265 16 residues pruned to eliminate duplicates Z: 16 10.815 1.751 0.491 0.493 0.933 0.533 CB 1.154 16 residues pruned to eliminate duplicates Z: 14 10.965 1.793 0.592 0.422 1.000 0.538 CB 1.155 14 residues pruned to eliminate duplicates Z: 27 15.328 1.794 0.599 0.455 0.885 0.462 CB 1.240 27 residues pruned to eliminate duplicates Z: 32 15.308 1.799 0.597 0.388 0.903 0.387 CB 1.193 32 residues pruned to eliminate duplicates Z: 15 15.868 1.874 0.556 0.438 1.000 0.429 CB 1.551 15 residues pruned to eliminate duplicates Z: 49 29.668 1.960 0.652 0.507 0.938 0.583 CB 1.402 50 residues pruned to eliminate duplicates Z: 6 6.418 1.641 0.678 0.344 1.000 0.400 CA 1.234 6 residues pruned to eliminate duplicates Z: 21 21.040 1.911 0.793 0.443 0.950 0.500 CB 1.533 21 residues pruned to eliminate duplicates Z: 31 20.748 1.933 0.816 0.437 0.867 0.600 CB 1.328 31 residues pruned to eliminate duplicates Z: 12 12.477 1.981 0.686 0.423 1.000 0.818 CB 1.220 12 residues pruned to eliminate duplicates Z: 23 18.629 1.886 0.741 0.431 0.955 0.500 CB 1.361 23 residues pruned to eliminate duplicates Z: 30 22.381 1.931 0.580 0.509 0.966 0.552 CB 1.398 30 residues pruned to eliminate duplicates Z: 22 15.050 1.895 0.754 0.447 0.857 0.429 CB 1.217 22 residues pruned to eliminate duplicates Z: 14 10.072 1.873 0.766 0.370 0.846 0.615 CB 1.147 14 residues pruned to eliminate duplicates Z: 31 18.066 1.840 0.684 0.444 0.867 0.600 CB 1.301 31 residues pruned to eliminate duplicates Z: 37 21.107 1.892 0.610 0.466 0.917 0.611 CB 1.304 37 residues pruned to eliminate duplicates Z: 29 24.255 1.996 0.829 0.492 0.964 0.643 CB 1.312 29 residues pruned to eliminate duplicates Z: 41 21.847 1.897 0.557 0.416 0.875 0.600 CB 1.459 41 residues pruned to eliminate duplicates Z: 22 19.342 1.945 0.861 0.410 0.905 0.476 CB 1.416 22 residues pruned to eliminate duplicates Z: 31 22.810 1.948 0.847 0.482 0.867 0.633 CB 1.360 31 residues pruned to eliminate duplicates Z: 25 20.438 1.991 0.787 0.449 0.917 0.625 CB 1.347 25 residues pruned to eliminate duplicates Z: 10 11.351 1.932 0.462 0.663 1.000 0.889 CB 1.151 10 residues pruned to eliminate duplicates Z: 8 15.156 2.077 0.488 0.715 1.000 1.000 CB 1.526 8 residues pruned to eliminate duplicates Z: 10 8.312 1.911 0.757 0.488 0.778 0.667 CB 1.074 10 residues pruned to eliminate duplicates Z: 9 11.922 1.980 0.379 0.578 1.000 0.625 CB 1.432 9 residues pruned to eliminate duplicates Z: 8 12.721 2.036 0.682 0.679 1.000 0.857 CB 1.191 8 residues pruned to eliminate duplicates Z: 12 4.218 1.409 0.249 0.350 0.727 0.364 CB 1.168 12 residues pruned to eliminate duplicates Z: 8 5.039 1.595 0.448 0.457 0.857 0.286 CB 1.006 6 residues pruned to eliminate duplicates Z: 6 5.491 1.725 0.579 0.359 0.800 0.600 CB 1.312 6 residues pruned to eliminate duplicates Z: 7 15.696 2.034 0.884 0.806 1.000 0.833 CB 1.280 7 residues pruned to eliminate duplicates Z: 6 5.510 1.234 0.760 0.674 1.000 0.800 C 0.966 Z: 6 2.037 1.533 0.234 0.260 0.800 0.800 CB 0.792 Z: 6 7.808 1.696 1.449 0.297 0.800 0.600 O 1.318 12 residues pruned to eliminate duplicates Z: 17 15.303 1.896 0.549 0.504 1.000 0.750 CB 1.298 17 residues pruned to eliminate duplicates Z: 10 15.663 1.984 0.723 0.674 0.889 0.667 CB 1.464 10 residues pruned to eliminate duplicates Z: 20 11.979 1.896 0.593 0.383 1.000 0.579 CB 1.031 26 residues pruned to eliminate duplicates Z: 19 13.353 1.854 0.628 0.463 0.944 0.722 CB 1.146 19 residues pruned to eliminate duplicates Z: 18 15.342 1.902 0.595 0.467 1.000 0.647 CB 1.268 18 residues pruned to eliminate duplicates Z: 6 4.206 1.774 0.290 0.424 0.800 0.600 CB 1.112 6 residues pruned to eliminate duplicates Z: 9 8.434 1.797 0.649 0.476 0.875 0.500 CB 1.178 9 residues pruned to eliminate duplicates Z: 7 9.449 1.894 0.723 0.571 0.833 0.333 CB 1.325 7 residues pruned to eliminate duplicates Z: 25 12.214 1.764 0.523 0.401 0.875 0.583 CB 1.176 25 residues pruned to eliminate duplicates Z: 18 15.840 1.899 0.645 0.482 1.000 0.706 CB 1.253 18 residues pruned to eliminate duplicates 169 residues left after pruning, divided into chains as follows: A: 13 B: 10 C: 24 D: 23 E: 50 F: 7 G: 7 H: 35 CC for partial structure against native data = 29.70 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 1 used as input for final density modification = 0.300, Contrast = 0.644, Connect. = 0.668 for dens.mod. cycle 1 = 0.301, Contrast = 0.734, Connect. = 0.700 for dens.mod. cycle 2 = 0.302, Contrast = 0.853, Connect. = 0.730 for dens.mod. cycle 3 = 0.301, Contrast = 0.859, Connect. = 0.731 for dens.mod. cycle 4 = 0.302, Contrast = 0.866, Connect. = 0.732 for dens.mod. cycle 5 = 0.301, Contrast = 0.863, Connect. = 0.733 for dens.mod. cycle 6 = 0.302, Contrast = 0.863, Connect. = 0.735 for dens.mod. cycle 7 = 0.302, Contrast = 0.860, Connect. = 0.735 for dens.mod. cycle 8 = 0.302, Contrast = 0.860, Connect. = 0.737 for dens.mod. cycle 9 = 0.302, Contrast = 0.858, Connect. = 0.737 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 5.52 - 4.35 - 3.78 - 3.43 - 3.18 - 2.98 - 2.83 - 2.71 - 2.60 - 2.51 0.663 0.780 0.771 0.719 0.669 0.622 0.617 0.570 0.444 0.379 0.754 0.888 0.878 0.824 0.766 0.716 0.698 0.646 0.491 0.419 N 1433 1435 1459 1407 1433 1497 1412 1379 1486 1364 Estimated mean FOM = 0.624 Pseudo-free CC = 63.61 % Best trace (cycle 1 with CC 37.58%) was saved as ./2o8q-2.5-parrot-hancs/2o8q-2.5-parrot-hancs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.2 - Setup, data input and phasing 1.6 - FFTs and peak-searches 2.9 - Sphere of influence 0.3 - Rest of density modification 0.0 - Alpha-helix search 196.9 - Tripeptide search 1643.7 - Chain tracing 0.0 - NCS analysis 6.6 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 15:33:58 Total time: 1852.32 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 31.01 Used memory is bytes: 17431240