++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 16:26:49 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: ./2pg3-2.4-parrot-hancs/2pg3-2.4-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./2pg3-2.4-parrot-hancs/2pg3-2.4-parrot-hancs.ins Phases from ./2pg3-2.4-parrot-hancs/2pg3-2.4-parrot-hancs.phi Native data from ./2pg3-2.4-parrot-hancs/2pg3-2.4-parrot-hancs.hkl Listing output to ./2pg3-2.4-parrot-hancs/2pg3-2.4-parrot-hancs.lst Phases output to ./2pg3-2.4-parrot-hancs/2pg3-2.4-parrot-hancs.phs Poly-Ala trace output to ./2pg3-2.4-parrot-hancs/2pg3-2.4-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 41 21 2 Allowed origin shift code: 9 9883 Reflections read from file ./2pg3-2.4-parrot-hancs/2pg3-2.4-parrot-hancs.phi 9883 Reflections read from file ./2pg3-2.4-parrot-hancs/2pg3-2.4-parrot-hancs.hkl 9883 Unique data, highest resolution = 2.400 Angstroms Anisotropic scaling: intensities multiplied by -0.000291h^2 -0.000291k^2 +0.000783l^2 +0.000000kl +0.000000hl +0.000000hk 11 Reflections with d > 2.600 and 0 in range 2.600 > d > 2.400 added Density sharpening factor set to 0.15 Fourier grid = 128 x 128 x 13 0.000 <= z <= 0.125 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.760 = 0.300, Contrast = 0.359, Connect. = 0.695 for dens.mod. cycle 1 = 0.300, Contrast = 0.403, Connect. = 0.687 for dens.mod. cycle 2 = 0.300, Contrast = 0.486, Connect. = 0.720 for dens.mod. cycle 3 = 0.300, Contrast = 0.515, Connect. = 0.731 for dens.mod. cycle 4 = 0.300, Contrast = 0.531, Connect. = 0.737 for dens.mod. cycle 5 = 0.300, Contrast = 0.541, Connect. = 0.740 for dens.mod. cycle 6 = 0.300, Contrast = 0.547, Connect. = 0.743 for dens.mod. cycle 7 = 0.300, Contrast = 0.552, Connect. = 0.744 for dens.mod. cycle 8 = 0.300, Contrast = 0.555, Connect. = 0.746 for dens.mod. cycle 9 = 0.300, Contrast = 0.557, Connect. = 0.747 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 711 peaks > 0.5 sigma used to seed fragment search Space for about 261 unique residues taking solvent into account 187 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 19.534 1.914 0.430 0.910 1.000 0.933 CB 1.307 B: 17 20.424 1.832 0.746 0.901 0.938 0.875 CB 1.216 17 residues pruned to eliminate duplicates C: 15 20.817 1.964 0.311 0.926 1.000 0.929 CB 1.515 15 residues pruned to eliminate duplicates D: 9 7.319 1.590 0.397 0.815 0.875 0.625 CB 1.012 E: 18 23.596 1.775 1.024 0.891 1.000 0.765 CB 1.145 16 residues pruned to eliminate duplicates F: 9 7.032 1.755 0.577 0.492 0.750 0.250 CB 1.208 G: 14 26.550 2.015 0.765 0.913 1.000 0.923 CB 1.466 14 residues pruned to eliminate duplicates H: 28 14.938 1.640 0.676 0.461 0.852 0.593 CB 1.278 I: 14 6.045 1.540 0.520 0.411 0.846 0.538 CB 0.929 J: 16 24.226 1.883 0.844 0.893 1.000 0.867 CB 1.293 16 residues pruned to eliminate duplicates K: 15 24.894 1.975 0.692 0.926 1.000 0.857 CB 1.396 15 residues pruned to eliminate duplicates L: 7 7.591 1.659 1.076 0.489 0.833 0.500 N 1.092 M: 17 23.067 1.749 0.984 0.880 0.938 0.688 CB 1.284 N: 10 13.930 1.705 0.680 0.860 0.889 0.778 O 1.341 10 residues pruned to eliminate duplicates O: 17 17.665 1.804 0.571 0.872 0.938 0.812 CB 1.212 17 residues pruned to eliminate duplicates P: 16 17.272 1.854 0.420 0.875 1.000 0.800 CB 1.231 16 residues pruned to eliminate duplicates Q: 17 21.304 1.775 0.677 0.917 1.000 0.875 CB 1.262 16 residues pruned to eliminate duplicates R: 16 23.378 1.862 1.033 0.938 1.000 0.467 CB 1.109 17 residues pruned to eliminate duplicates S: 16 16.380 1.818 0.607 0.894 0.933 0.867 CB 1.113 16 residues pruned to eliminate duplicates T: 16 12.537 1.578 0.828 0.589 0.933 0.800 N 1.104 16 residues pruned to eliminate duplicates U: 6 7.331 1.699 0.973 0.610 0.800 0.800 N 1.102 6 residues pruned to eliminate duplicates V: 10 20.083 1.672 0.977 0.894 1.000 0.889 CB 1.453 10 residues pruned to eliminate duplicates W: 14 17.414 1.629 0.688 0.875 1.000 1.000 CB 1.277 14 residues pruned to eliminate duplicates X: 17 20.998 1.838 0.516 0.916 1.000 0.875 CB 1.331 17 residues pruned to eliminate duplicates Y: 9 18.482 1.655 1.065 0.866 1.000 1.000 CB 1.400 9 residues pruned to eliminate duplicates Z: 15 4.175 1.539 0.445 0.347 0.714 0.643 CB 0.830 Z: 7 5.023 1.665 0.276 0.634 1.000 0.833 CB 0.851 Z: 9 15.550 1.775 0.785 0.887 1.000 0.750 CB 1.251 Z: 17 19.378 1.740 0.733 0.868 0.938 0.875 CB 1.253 17 residues pruned to eliminate duplicates Z: 10 13.252 1.736 0.816 0.922 1.000 0.889 CB 0.986 Z: 17 17.695 1.702 0.489 0.912 1.000 0.938 CB 1.236 17 residues pruned to eliminate duplicates Z: 13 8.088 1.610 0.435 0.405 0.917 0.500 N 1.218 13 residues pruned to eliminate duplicates Z: 11 10.383 1.687 0.364 0.832 1.000 0.900 CB 1.071 9 residues pruned to eliminate duplicates Z: 18 8.765 1.597 0.496 0.516 0.941 0.529 CB 0.931 Z: 10 4.457 1.616 0.680 0.204 0.667 0.111 CB 1.166 Z: 7 4.853 1.465 0.302 0.763 0.833 0.667 N 0.987 Z: 13 6.715 1.540 0.585 0.519 0.833 0.583 CB 0.936 7 residues pruned to eliminate duplicates Z: 18 17.025 1.672 0.490 0.872 1.000 0.882 CB 1.209 18 residues pruned to eliminate duplicates Z: 11 5.479 1.658 0.311 0.167 0.900 0.600 CB 1.327 Z: 8 4.701 1.650 0.784 0.462 0.857 0.714 CB 0.732 13 residues pruned to eliminate duplicates Z: 14 18.916 1.853 0.815 0.889 1.000 1.000 CB 1.123 14 residues pruned to eliminate duplicates Z: 11 7.720 1.663 0.687 0.567 0.800 0.600 N 1.020 11 residues pruned to eliminate duplicates Z: 9 17.525 1.669 1.164 0.751 1.000 0.875 CB 1.372 Z: 11 10.249 1.657 0.824 0.691 0.800 0.800 N 1.126 11 residues pruned to eliminate duplicates Z: 10 16.925 1.871 0.687 0.885 1.000 0.667 CB 1.290 10 residues pruned to eliminate duplicates Z: 13 4.283 1.410 0.520 0.276 0.750 0.417 CB 0.991 Z: 7 9.478 1.579 0.583 0.665 1.000 0.667 N 1.330 12 residues pruned to eliminate duplicates Z: 9 4.316 1.723 1.038 0.222 0.750 0.250 CB 0.802 16 residues pruned to eliminate duplicates Z: 10 11.030 1.694 0.556 0.803 1.000 0.667 CB 1.070 10 residues pruned to eliminate duplicates Z: 8 8.068 1.749 0.230 0.611 0.857 0.571 O 1.488 9 residues pruned to eliminate duplicates Z: 13 15.384 1.764 0.477 0.831 1.000 0.667 CB 1.281 13 residues pruned to eliminate duplicates Z: 8 4.239 1.655 0.210 0.445 0.714 0.286 CB 1.185 Z: 7 4.141 1.381 0.047 0.812 0.833 0.500 CB 1.069 7 residues pruned to eliminate duplicates Z: 13 15.101 1.841 0.420 0.870 1.000 0.917 CB 1.217 13 residues pruned to eliminate duplicates Z: 11 8.545 1.634 0.837 0.878 0.900 0.600 CB 0.726 10 residues pruned to eliminate duplicates Z: 12 4.171 1.675 0.040 0.258 0.727 0.364 CB 1.310 11 residues pruned to eliminate duplicates Z: 15 19.806 1.717 0.988 0.917 1.000 0.714 CB 1.094 15 residues pruned to eliminate duplicates Z: 15 16.193 1.811 0.571 0.855 1.000 0.929 CB 1.122 15 residues pruned to eliminate duplicates Z: 8 6.675 1.404 0.431 0.834 1.000 1.000 CB 0.941 Z: 10 13.875 1.771 0.675 0.912 1.000 0.889 CB 1.104 10 residues pruned to eliminate duplicates Z: 11 3.362 1.569 0.317 0.345 0.700 0.400 CB 0.871 Z: 10 14.203 1.724 0.904 0.856 1.000 0.667 CB 1.063 10 residues pruned to eliminate duplicates 9 1.589 1.655 0.540 0.204 0.875 0.375 CB 0.358 ? Z: 6 6.953 1.593 0.592 0.600 0.800 0.800 N 1.394 6 residues pruned to eliminate duplicates Z: 17 22.828 1.844 0.883 0.896 0.938 0.750 CB 1.256 23 residues pruned to eliminate duplicates Z: 6 7.193 1.568 0.789 0.796 1.000 0.800 CB 0.885 7 residues pruned to eliminate duplicates Z: 16 16.773 1.610 0.672 0.892 1.000 0.933 CB 1.156 12 residues pruned to eliminate duplicates Z: 13 6.607 1.481 0.148 0.882 1.000 0.750 CB 0.812 Z: 16 17.263 1.813 0.486 0.869 1.000 0.867 CB 1.209 16 residues pruned to eliminate duplicates Z: 16 14.395 1.594 0.990 0.894 0.867 0.733 CB 0.970 16 residues pruned to eliminate duplicates Z: 6 4.321 1.382 0.289 0.822 0.800 0.800 O 1.025 Z: 9 14.526 1.797 0.877 0.888 0.875 0.500 CB 1.254 9 residues pruned to eliminate duplicates Z: 12 11.181 1.610 0.793 0.616 0.818 0.727 N 1.279 12 residues pruned to eliminate duplicates Z: 20 20.746 1.730 0.831 0.852 0.947 0.737 CB 1.173 20 residues pruned to eliminate duplicates Z: 14 19.607 1.638 0.769 0.851 1.000 0.615 O 1.390 14 residues pruned to eliminate duplicates Z: 8 4.082 1.640 0.629 0.349 0.857 0.429 CB 0.794 Z: 27 18.024 1.794 0.704 0.557 0.962 0.615 CB 1.138 34 residues pruned to eliminate duplicates Z: 9 7.788 1.503 0.404 0.781 1.000 0.875 CB 1.019 8 residues pruned to eliminate duplicates Z: 16 19.402 1.834 0.571 0.871 1.000 0.867 CB 1.268 16 residues pruned to eliminate duplicates Z: 15 29.370 1.920 1.396 0.929 1.000 0.571 CB 1.194 15 residues pruned to eliminate duplicates Z: 14 13.543 1.606 0.683 0.868 0.923 0.769 CB 1.100 14 residues pruned to eliminate duplicates Z: 6 3.018 1.411 0.189 0.801 0.800 0.400 CB 0.773 Z: 8 6.700 1.447 0.481 0.746 0.857 0.714 CB 1.107 8 residues pruned to eliminate duplicates Z: 13 10.939 1.648 0.952 0.675 0.917 0.583 CB 0.911 13 residues pruned to eliminate duplicates Z: 23 20.075 1.803 0.882 0.684 0.909 0.727 CB 1.171 33 residues pruned to eliminate duplicates Z: 7 3.908 1.614 0.176 0.509 1.000 1.000 CB 0.833 Z: 7 8.775 1.649 0.504 0.661 1.000 0.833 CA 1.244 7 residues pruned to eliminate duplicates Z: 8 3.470 1.318 0.455 0.311 0.714 0.286 N 1.180 Z: 11 13.201 1.730 0.622 0.859 1.000 0.800 CB 1.095 11 residues pruned to eliminate duplicates Z: 13 5.637 1.579 0.499 0.323 0.750 0.500 CB 1.114 13 residues pruned to eliminate duplicates 6 1.946 0.978 0.156 0.741 1.000 0.600 CB 0.620 ? Z: 20 13.596 1.695 0.448 0.591 0.947 0.632 CB 1.230 20 residues pruned to eliminate duplicates Z: 6 4.378 1.464 0.314 0.379 1.000 0.400 CA 1.159 Z: 14 6.245 1.556 0.307 0.456 0.769 0.692 CB 1.158 13 residues pruned to eliminate duplicates Z: 17 17.244 1.583 0.851 0.854 0.938 0.688 CB 1.159 16 residues pruned to eliminate duplicates Z: 6 2.845 1.361 0.323 0.460 0.800 0.400 CB 0.920 Z: 36 17.741 1.799 0.592 0.604 0.857 0.600 CB 1.107 49 residues pruned to eliminate duplicates Z: 10 6.443 1.303 0.616 0.748 0.778 0.556 C 1.051 10 residues pruned to eliminate duplicates Z: 19 10.454 1.738 0.514 0.571 0.833 0.611 CB 1.049 22 residues pruned to eliminate duplicates Z: 16 17.527 1.609 0.852 0.922 1.000 0.667 CB 1.068 17 residues pruned to eliminate duplicates 151 residues left after pruning, divided into chains as follows: A: 7 B: 10 C: 8 D: 8 E: 6 F: 17 G: 31 H: 27 I: 21 J: 16 CC for partial structure against native data = 35.17 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.405, Connect. = 0.682 for dens.mod. cycle 1 = 0.300, Contrast = 0.475, Connect. = 0.710 for dens.mod. cycle 2 = 0.300, Contrast = 0.553, Connect. = 0.738 for dens.mod. cycle 3 = 0.300, Contrast = 0.561, Connect. = 0.742 for dens.mod. cycle 4 = 0.300, Contrast = 0.569, Connect. = 0.744 for dens.mod. cycle 5 = 0.300, Contrast = 0.572, Connect. = 0.745 for dens.mod. cycle 6 = 0.300, Contrast = 0.576, Connect. = 0.748 for dens.mod. cycle 7 = 0.300, Contrast = 0.577, Connect. = 0.749 for dens.mod. cycle 8 = 0.300, Contrast = 0.579, Connect. = 0.750 for dens.mod. cycle 9 = 0.300, Contrast = 0.579, Connect. = 0.751 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 683 peaks > 0.5 sigma used to seed fragment search Space for about 261 unique residues taking solvent into account 178 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 26.168 1.990 0.515 0.919 1.000 0.933 CB 1.579 B: 15 24.318 2.093 0.382 0.916 1.000 1.000 CB 1.587 15 residues pruned to eliminate duplicates C: 18 30.436 1.981 0.905 0.920 0.941 0.706 CB 1.463 19 residues pruned to eliminate duplicates D: 16 30.312 2.092 0.616 0.927 1.000 1.000 CB 1.622 15 residues pruned to eliminate duplicates E: 19 27.998 1.881 0.723 0.939 1.000 0.889 CB 1.416 19 residues pruned to eliminate duplicates F: 16 24.505 2.037 0.410 0.945 1.000 0.933 CB 1.525 16 residues pruned to eliminate duplicates G: 12 10.571 1.768 0.675 0.409 0.909 0.455 N 1.302 H: 29 17.269 1.739 0.888 0.439 0.857 0.607 CB 1.235 13 residues pruned to eliminate duplicates I: 17 21.867 1.944 0.459 0.894 0.938 0.938 CA 1.475 17 residues pruned to eliminate duplicates J: 7 7.904 1.835 0.377 0.441 1.000 0.500 CA 1.357 6 residues pruned to eliminate duplicates K: 16 14.654 1.731 0.602 0.530 0.867 0.600 O 1.528 L: 8 5.677 1.644 0.231 0.502 0.857 0.571 N 1.234 8 residues pruned to eliminate duplicates M: 16 22.349 1.811 0.761 0.853 1.000 0.800 CB 1.337 N: 11 9.259 1.679 0.231 0.865 0.900 0.700 CB 1.154 O: 17 24.937 1.840 1.049 0.823 0.938 0.688 CB 1.334 17 residues pruned to eliminate duplicates P: 18 23.846 1.815 0.773 0.916 1.000 0.824 CB 1.270 17 residues pruned to eliminate duplicates Q: 18 24.914 1.814 0.829 0.919 1.000 0.882 CB 1.284 17 residues pruned to eliminate duplicates R: 16 28.880 1.983 0.759 0.916 0.933 0.867 CB 1.618 16 residues pruned to eliminate duplicates S: 15 16.170 1.617 0.557 0.859 1.000 0.786 CB 1.262 15 residues pruned to eliminate duplicates T: 14 20.559 1.966 0.579 0.922 1.000 1.000 CB 1.292 14 residues pruned to eliminate duplicates U: 17 22.870 1.876 0.872 0.886 0.938 0.750 CB 1.253 17 residues pruned to eliminate duplicates V: 10 11.410 1.904 0.512 0.649 1.000 0.556 CB 1.150 10 residues pruned to eliminate duplicates W: 15 20.665 1.953 0.407 0.910 1.000 0.929 CB 1.424 15 residues pruned to eliminate duplicates X: 17 26.352 2.035 0.544 0.928 1.000 0.938 CB 1.468 16 residues pruned to eliminate duplicates Y: 16 18.060 1.796 0.530 0.913 1.000 0.867 CB 1.201 11 residues pruned to eliminate duplicates Z: 16 24.196 1.847 1.076 0.811 0.933 0.533 CB 1.332 16 residues pruned to eliminate duplicates Z: 14 15.478 1.618 0.574 0.880 1.000 1.000 CB 1.221 14 residues pruned to eliminate duplicates Z: 7 6.727 1.580 0.811 0.844 1.000 1.000 CB 0.715 Z: 17 10.396 1.719 0.289 0.500 0.812 0.625 CB 1.445 10 residues pruned to eliminate duplicates Z: 14 8.697 1.835 0.294 0.551 0.846 0.538 CB 1.143 14 residues pruned to eliminate duplicates Z: 8 6.738 1.611 0.479 0.784 1.000 0.571 CB 0.833 7 residues pruned to eliminate duplicates Z: 37 25.027 1.891 0.657 0.613 0.972 0.583 CB 1.230 18 residues pruned to eliminate duplicates Z: 12 11.699 1.796 0.516 0.820 0.909 0.727 CB 1.080 Z: 13 16.643 1.762 0.829 0.893 1.000 0.833 CB 1.070 13 residues pruned to eliminate duplicates Z: 16 16.111 1.737 0.426 0.893 1.000 0.867 CB 1.205 16 residues pruned to eliminate duplicates Z: 16 23.995 1.903 0.703 0.838 1.000 0.867 CA 1.429 16 residues pruned to eliminate duplicates Z: 20 7.333 1.640 0.425 0.362 0.737 0.368 CB 1.133 20 residues pruned to eliminate duplicates Z: 12 3.363 1.718 0.160 0.173 0.545 0.273 CB 1.386 12 residues pruned to eliminate duplicates Z: 17 17.136 1.789 0.623 0.754 1.000 0.750 CB 1.177 Z: 16 21.571 1.775 0.730 0.891 1.000 0.933 CB 1.305 16 residues pruned to eliminate duplicates Z: 13 4.628 1.734 0.225 0.364 0.583 0.333 CB 1.248 10 residues pruned to eliminate duplicates Z: 14 23.934 1.865 0.624 0.926 1.000 1.000 CA 1.537 14 residues pruned to eliminate duplicates Z: 16 19.521 1.795 0.537 0.931 1.000 1.000 CB 1.276 16 residues pruned to eliminate duplicates Z: 6 10.316 1.843 0.577 0.844 1.000 1.000 CB 1.181 6 residues pruned to eliminate duplicates Z: 47 16.395 1.746 0.473 0.441 0.870 0.587 CB 1.148 40 residues pruned to eliminate duplicates Z: 7 5.650 1.791 -0.019 0.371 1.000 0.500 O 1.508 Z: 12 10.589 1.801 0.410 0.850 1.000 0.818 CB 0.931 12 residues pruned to eliminate duplicates Z: 10 11.898 1.610 1.144 0.650 0.778 0.778 O 1.285 23 residues pruned to eliminate duplicates Z: 9 10.306 1.874 0.297 0.615 0.875 0.500 CB 1.537 9 residues pruned to eliminate duplicates Z: 7 2.642 1.601 0.511 0.325 0.833 0.333 CB 0.649 7 residues pruned to eliminate duplicates Z: 10 6.637 1.784 0.153 0.461 0.889 0.444 CB 1.259 10 residues pruned to eliminate duplicates Z: 14 9.770 1.321 0.777 0.751 1.000 0.692 CB 0.923 10 residues pruned to eliminate duplicates Z: 8 6.799 1.788 0.452 0.461 0.714 0.429 CA 1.443 8 residues pruned to eliminate duplicates Z: 14 27.242 1.953 1.153 0.942 1.000 0.769 CB 1.246 14 residues pruned to eliminate duplicates Z: 10 8.337 1.623 0.576 0.671 0.889 0.556 CB 1.044 10 residues pruned to eliminate duplicates Z: 16 12.762 1.616 0.584 0.522 0.867 0.667 N 1.454 16 residues pruned to eliminate duplicates Z: 14 15.086 1.647 0.734 0.837 1.000 0.846 CB 1.096 14 residues pruned to eliminate duplicates Z: 11 10.513 1.745 0.490 0.877 1.000 0.900 CB 0.929 11 residues pruned to eliminate duplicates Z: 6 2.903 1.638 0.595 0.427 0.600 0.400 CB 0.893 Z: 6 6.039 1.773 0.279 0.765 0.800 0.800 CB 1.177 6 residues pruned to eliminate duplicates Z: 12 8.351 1.626 0.689 0.827 0.818 0.727 CB 0.844 Z: 6 3.502 1.676 0.017 0.406 0.800 0.600 CB 1.269 Z: 19 11.995 1.761 0.368 0.651 0.944 0.667 CB 1.079 19 residues pruned to eliminate duplicates Z: 7 5.126 1.723 0.372 0.318 1.000 0.500 CB 1.082 7 residues pruned to eliminate duplicates Z: 15 21.885 1.875 0.918 0.922 1.000 0.714 CB 1.144 15 residues pruned to eliminate duplicates Z: 12 17.502 1.827 0.733 0.851 1.000 0.727 CB 1.234 12 residues pruned to eliminate duplicates Z: 7 6.799 1.762 0.983 0.786 0.833 0.500 CB 0.741 7 residues pruned to eliminate duplicates Z: 10 3.343 1.637 0.242 0.420 0.889 0.667 CB 0.671 Z: 12 9.633 1.769 0.521 0.824 0.818 0.818 CB 0.996 12 residues pruned to eliminate duplicates Z: 18 13.538 1.616 0.886 0.541 0.824 0.647 N 1.257 18 residues pruned to eliminate duplicates Z: 10 6.638 1.649 0.204 0.517 0.889 0.556 CB 1.233 Z: 10 6.626 1.612 0.421 0.527 0.778 0.667 CA 1.207 8 residues pruned to eliminate duplicates Z: 12 11.668 1.709 0.460 0.901 1.000 0.727 CB 1.006 12 residues pruned to eliminate duplicates Z: 9 14.158 1.866 0.859 0.692 0.875 0.625 CB 1.384 9 residues pruned to eliminate duplicates Z: 15 19.130 1.851 0.924 0.904 1.000 0.571 CB 1.022 15 residues pruned to eliminate duplicates Z: 12 10.300 1.588 0.644 0.874 1.000 0.545 CB 0.865 12 residues pruned to eliminate duplicates Z: 17 26.787 1.871 0.898 0.906 1.000 0.812 CB 1.341 17 residues pruned to eliminate duplicates Z: 10 4.673 1.638 0.824 0.307 0.778 0.444 CB 0.830 Z: 11 12.497 1.550 0.680 0.880 0.900 0.800 CA 1.222 11 residues pruned to eliminate duplicates Z: 37 15.024 1.739 0.392 0.455 0.833 0.611 CB 1.300 32 residues pruned to eliminate duplicates Z: 7 7.128 1.694 0.240 0.625 1.000 0.833 CB 1.231 7 residues pruned to eliminate duplicates Z: 9 5.220 1.629 0.980 0.191 0.750 0.500 CB 1.105 9 residues pruned to eliminate duplicates Z: 16 32.291 1.953 0.890 0.909 1.000 0.933 CB 1.604 16 residues pruned to eliminate duplicates Z: 6 4.404 1.148 0.793 0.691 1.000 0.600 O 0.803 Z: 15 10.072 1.503 0.651 0.909 1.000 0.643 CB 0.770 12 residues pruned to eliminate duplicates Z: 27 9.867 1.561 0.716 0.439 0.846 0.462 CB 0.909 15 residues pruned to eliminate duplicates Z: 6 4.356 1.534 0.944 0.855 1.000 0.800 CB 0.482 Z: 10 7.888 1.633 0.532 0.833 1.000 0.778 CB 0.788 10 residues pruned to eliminate duplicates Z: 11 2.673 1.415 0.367 0.050 0.700 0.500 O 1.135 Z: 15 37.988 2.107 1.102 0.930 1.000 0.857 CB 1.603 15 residues pruned to eliminate duplicates Z: 16 18.944 1.792 0.685 0.916 1.000 0.667 CB 1.144 16 residues pruned to eliminate duplicates Z: 11 5.334 1.733 0.054 0.557 0.800 0.700 CB 1.092 11 residues pruned to eliminate duplicates Z: 16 19.169 1.777 0.761 0.909 1.000 0.933 CB 1.123 16 residues pruned to eliminate duplicates Z: 9 5.006 1.655 0.097 0.377 0.875 0.625 CB 1.271 9 residues pruned to eliminate duplicates Z: 11 3.551 1.604 0.629 0.241 0.700 0.300 CB 0.830 8 residues pruned to eliminate duplicates Z: 11 8.901 1.765 0.358 0.863 0.900 0.700 CB 0.957 11 residues pruned to eliminate duplicates Z: 11 10.519 1.718 0.435 0.776 0.900 0.700 CB 1.175 11 residues pruned to eliminate duplicates Z: 12 13.842 1.712 0.449 0.689 1.000 0.727 CB 1.415 12 residues pruned to eliminate duplicates Z: 6 3.243 1.613 -0.176 0.593 0.800 0.400 CB 1.247 6 residues pruned to eliminate duplicates Z: 10 6.353 1.562 0.592 0.485 0.889 0.556 CB 0.973 10 residues pruned to eliminate duplicates Z: 8 11.011 1.884 0.572 0.844 0.857 0.714 CB 1.220 8 residues pruned to eliminate duplicates Z: 15 20.320 1.841 0.726 0.934 1.000 0.857 CB 1.192 15 residues pruned to eliminate duplicates 7 1.807 1.504 0.393 0.313 0.667 0.500 CB 0.650 ? Z: 14 12.025 1.642 0.281 0.833 0.923 0.615 CB 1.289 14 residues pruned to eliminate duplicates Z: 6 3.575 1.483 0.878 0.750 0.600 0.400 CB 0.765 Z: 6 2.177 1.280 -0.016 0.291 1.000 0.400 CB 0.977 Z: 8 2.134 1.642 0.402 0.265 0.571 0.429 CB 0.802 Z: 14 11.825 1.656 0.546 0.877 0.923 0.538 CB 1.008 14 residues pruned to eliminate duplicates Z: 9 6.090 1.781 0.239 0.326 0.875 0.375 CB 1.350 9 residues pruned to eliminate duplicates Z: 17 15.088 1.717 0.703 0.551 0.875 0.812 N 1.402 17 residues pruned to eliminate duplicates Z: 17 9.924 1.770 0.344 0.395 0.938 0.625 CB 1.244 17 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 6.454 1.930 0.193 0.544 0.667 0.667 CB 1.644 7 residues pruned to eliminate duplicates Z: 47 26.132 1.851 0.507 0.580 0.978 0.674 CB 1.308 60 residues pruned to eliminate duplicates Z: 8 6.603 1.727 0.090 0.348 1.000 0.571 CB 1.564 8 residues pruned to eliminate duplicates Z: 23 13.545 1.779 0.351 0.543 0.864 0.636 CB 1.334 23 residues pruned to eliminate duplicates Z: 16 7.335 1.597 0.297 0.472 0.933 0.600 CB 1.008 16 residues pruned to eliminate duplicates Z: 15 11.136 1.751 0.472 0.698 0.929 0.714 CB 1.037 15 residues pruned to eliminate duplicates Z: 14 12.046 1.715 0.524 0.668 0.923 0.538 CB 1.186 14 residues pruned to eliminate duplicates Z: 15 10.865 1.718 0.416 0.706 0.929 0.643 CB 1.067 15 residues pruned to eliminate duplicates Z: 28 11.591 1.677 0.681 0.424 0.852 0.556 CB 1.005 48 residues pruned to eliminate duplicates Z: 11 10.216 1.738 0.559 0.856 1.000 0.700 CB 0.879 11 residues pruned to eliminate duplicates Z: 18 11.794 1.740 0.495 0.698 0.882 0.706 CB 1.040 18 residues pruned to eliminate duplicates Z: 11 8.143 1.519 0.589 0.765 0.900 0.800 CB 0.937 22 residues pruned to eliminate duplicates Z: 13 8.508 1.530 0.429 0.874 1.000 0.833 CB 0.818 13 residues pruned to eliminate duplicates Z: 29 13.740 1.700 0.418 0.593 0.857 0.643 CB 1.151 29 residues pruned to eliminate duplicates Z: 12 8.371 1.557 0.487 0.787 1.000 0.727 CB 0.847 12 residues pruned to eliminate duplicates Z: 6 3.968 1.752 0.435 0.670 0.800 0.600 CB 0.754 6 residues pruned to eliminate duplicates Z: 10 8.573 1.687 0.692 0.848 1.000 0.667 CB 0.743 10 residues pruned to eliminate duplicates Z: 23 12.376 1.720 0.581 0.610 0.864 0.727 CB 1.013 23 residues pruned to eliminate duplicates Z: 28 11.581 1.669 0.655 0.559 0.815 0.593 CB 0.935 28 residues pruned to eliminate duplicates Z: 21 16.373 1.725 0.777 0.679 0.950 0.450 CB 1.066 31 residues pruned to eliminate duplicates Z: 9 7.230 1.590 0.205 0.717 1.000 0.750 CB 1.097 9 residues pruned to eliminate duplicates Z: 8 5.831 1.662 0.372 0.727 0.857 0.714 CB 0.918 8 residues pruned to eliminate duplicates Z: 7 7.571 1.668 0.246 0.868 1.000 0.833 CB 1.087 7 residues pruned to eliminate duplicates Z: 6 3.199 1.302 0.490 0.785 0.600 0.600 CB 0.957 Z: 8 4.724 1.313 0.349 0.829 1.000 0.571 CB 0.758 6 residues pruned to eliminate duplicates Z: 16 26.732 2.103 0.380 0.930 1.000 0.933 CB 1.663 16 residues pruned to eliminate duplicates Z: 24 22.955 1.953 0.512 0.699 0.913 0.696 CB 1.481 26 residues pruned to eliminate duplicates Z: 17 24.037 1.994 0.415 0.914 1.000 0.938 CB 1.507 17 residues pruned to eliminate duplicates Z: 19 24.422 2.049 0.516 0.840 0.944 0.778 CB 1.464 19 residues pruned to eliminate duplicates Z: 20 29.134 1.967 0.698 0.793 1.000 0.684 CB 1.548 20 residues pruned to eliminate duplicates Z: 17 31.838 2.096 0.668 0.913 1.000 0.875 CB 1.612 17 residues pruned to eliminate duplicates Z: 16 28.579 1.981 0.957 0.881 0.933 0.867 CB 1.477 18 residues pruned to eliminate duplicates Z: 16 27.871 2.094 0.731 0.929 0.933 0.933 CB 1.489 16 residues pruned to eliminate duplicates Z: 19 22.691 1.945 0.861 0.822 0.889 0.833 CB 1.258 19 residues pruned to eliminate duplicates Z: 18 27.231 2.049 0.842 0.860 0.882 0.647 CB 1.458 16 residues pruned to eliminate duplicates Z: 16 38.210 2.125 1.055 0.917 1.000 0.667 CB 1.595 16 residues pruned to eliminate duplicates Z: 19 25.533 1.895 0.988 0.725 0.889 0.389 CB 1.467 19 residues pruned to eliminate duplicates Z: 17 31.542 1.986 1.138 0.861 0.938 0.375 CB 1.456 17 residues pruned to eliminate duplicates Z: 19 27.279 1.952 1.071 0.836 0.944 0.556 CB 1.260 19 residues pruned to eliminate duplicates Z: 16 33.697 2.032 1.205 0.869 0.933 0.667 CB 1.520 16 residues pruned to eliminate duplicates Z: 7 5.629 1.724 0.318 0.587 0.833 0.667 CB 1.117 Z: 6 4.134 1.471 0.765 0.356 0.800 0.600 CA 1.039 5 residues pruned to eliminate duplicates Z: 15 16.945 1.632 0.704 0.881 1.000 0.714 CB 1.178 15 residues pruned to eliminate duplicates Z: 18 10.179 1.688 0.537 0.447 0.824 0.588 CB 1.220 18 residues pruned to eliminate duplicates Z: 15 15.208 1.667 0.688 0.808 0.929 0.714 CB 1.190 15 residues pruned to eliminate duplicates Z: 23 14.827 1.707 0.645 0.620 0.909 0.591 CB 1.106 31 residues pruned to eliminate duplicates Z: 8 3.953 1.560 0.413 0.298 0.714 0.000 CB 1.189 8 residues pruned to eliminate duplicates Z: 23 14.829 1.662 0.678 0.466 0.909 0.682 CB 1.291 23 residues pruned to eliminate duplicates Z: 22 16.956 1.712 0.644 0.503 0.905 0.619 CB 1.449 21 residues pruned to eliminate duplicates Z: 6 7.167 1.476 0.586 0.595 1.000 0.600 O 1.250 6 residues pruned to eliminate duplicates Z: 13 6.152 1.677 0.468 0.334 0.750 0.167 CB 1.153 13 residues pruned to eliminate duplicates Z: 11 8.723 1.636 0.436 0.574 0.800 0.300 O 1.367 11 residues pruned to eliminate duplicates Z: 25 25.914 1.764 0.841 0.688 0.958 0.750 CB 1.432 25 residues pruned to eliminate duplicates Z: 20 15.659 1.675 0.630 0.486 1.000 0.579 N 1.335 20 residues pruned to eliminate duplicates Z: 25 24.632 1.775 0.744 0.668 0.958 0.875 CB 1.452 25 residues pruned to eliminate duplicates Z: 16 14.398 1.693 0.703 0.580 0.867 0.867 N 1.378 16 residues pruned to eliminate duplicates Z: 31 26.521 1.794 0.915 0.617 0.967 0.867 CB 1.305 32 residues pruned to eliminate duplicates Z: 6 5.482 1.652 0.909 0.354 0.800 0.800 CA 1.138 6 residues pruned to eliminate duplicates Z: 27 21.227 1.708 0.835 0.612 0.923 0.654 CB 1.294 27 residues pruned to eliminate duplicates Z: 17 18.954 1.751 0.936 0.601 0.938 0.750 N 1.354 17 residues pruned to eliminate duplicates Z: 35 22.676 1.788 0.811 0.561 0.941 0.618 CB 1.203 24 residues pruned to eliminate duplicates Z: 6 3.169 1.573 0.034 0.324 1.000 0.400 CA 1.057 6 residues pruned to eliminate duplicates Z: 34 23.654 1.883 0.777 0.506 0.939 0.576 CB 1.301 34 residues pruned to eliminate duplicates Z: 37 22.612 1.909 0.628 0.563 0.917 0.694 CB 1.244 37 residues pruned to eliminate duplicates Z: 63 33.637 1.924 0.644 0.602 0.968 0.758 CB 1.267 93 residues pruned to eliminate duplicates Z: 7 11.977 2.034 0.436 0.684 1.000 0.833 CB 1.414 7 residues pruned to eliminate duplicates Z: 33 25.269 1.916 0.737 0.551 0.969 0.656 CB 1.318 33 residues pruned to eliminate duplicates Z: 40 24.829 1.904 0.651 0.534 0.923 0.667 CB 1.325 40 residues pruned to eliminate duplicates Z: 37 24.119 1.919 0.657 0.559 0.917 0.611 CB 1.302 37 residues pruned to eliminate duplicates Z: 45 23.736 1.834 0.593 0.504 0.909 0.659 CB 1.343 45 residues pruned to eliminate duplicates Z: 37 24.004 1.909 0.563 0.560 0.917 0.667 CB 1.381 37 residues pruned to eliminate duplicates Z: 35 27.170 1.939 0.670 0.568 0.971 0.647 CB 1.388 35 residues pruned to eliminate duplicates Z: 45 24.910 1.874 0.555 0.538 0.955 0.727 CB 1.301 45 residues pruned to eliminate duplicates Z: 36 25.879 1.947 0.549 0.572 0.971 0.629 CB 1.393 36 residues pruned to eliminate duplicates Z: 55 35.489 1.912 0.823 0.613 0.963 0.722 CB 1.292 57 residues pruned to eliminate duplicates Z: 15 25.577 1.990 0.876 0.863 1.000 0.857 CB 1.344 15 residues pruned to eliminate duplicates Z: 61 23.353 1.824 0.590 0.523 0.850 0.667 CB 1.195 61 residues pruned to eliminate duplicates Z: 52 21.570 1.809 0.520 0.481 0.882 0.588 CB 1.269 52 residues pruned to eliminate duplicates Z: 37 27.774 1.940 0.654 0.545 0.944 0.722 CB 1.462 37 residues pruned to eliminate duplicates Z: 29 25.480 1.892 0.814 0.661 0.929 0.679 CB 1.301 29 residues pruned to eliminate duplicates Z: 35 25.359 1.889 0.780 0.534 0.912 0.735 CB 1.372 35 residues pruned to eliminate duplicates Z: 43 24.075 1.897 0.554 0.529 0.929 0.667 CB 1.319 43 residues pruned to eliminate duplicates Z: 48 21.960 1.846 0.534 0.485 0.894 0.617 CB 1.285 48 residues pruned to eliminate duplicates Z: 31 27.710 1.922 0.806 0.621 0.933 0.667 CB 1.393 31 residues pruned to eliminate duplicates Z: 36 24.399 1.941 0.531 0.579 0.943 0.743 CB 1.364 36 residues pruned to eliminate duplicates Z: 17 8.156 1.822 0.216 0.497 0.812 0.438 CB 1.135 17 residues pruned to eliminate duplicates Z: 26 11.813 1.708 0.450 0.484 0.840 0.560 CB 1.155 26 residues pruned to eliminate duplicates Z: 19 16.793 1.839 0.567 0.687 1.000 0.611 CB 1.157 19 residues pruned to eliminate duplicates Z: 19 11.622 1.781 0.417 0.444 0.833 0.278 CB 1.380 19 residues pruned to eliminate duplicates Z: 15 10.407 1.762 0.456 0.542 0.714 0.429 CB 1.457 15 residues pruned to eliminate duplicates Z: 19 15.395 1.818 0.459 0.681 1.000 0.611 CB 1.158 19 residues pruned to eliminate duplicates Z: 20 13.055 1.837 0.430 0.570 0.895 0.579 CB 1.191 20 residues pruned to eliminate duplicates Z: 15 16.061 1.948 0.519 0.689 1.000 0.786 CB 1.220 15 residues pruned to eliminate duplicates Z: 20 16.584 1.819 0.746 0.658 0.895 0.737 CB 1.156 19 residues pruned to eliminate duplicates Z: 7 7.882 1.848 0.646 0.840 0.833 0.500 CB 0.948 7 residues pruned to eliminate duplicates Z: 30 15.380 1.761 0.517 0.598 0.862 0.448 CB 1.130 31 residues pruned to eliminate duplicates Z: 8 9.935 1.830 0.781 0.787 0.857 0.571 CB 1.045 8 residues pruned to eliminate duplicates Z: 23 15.592 1.798 0.604 0.600 0.955 0.591 CB 1.098 23 residues pruned to eliminate duplicates Z: 20 14.788 1.861 0.456 0.643 0.947 0.579 CB 1.156 20 residues pruned to eliminate duplicates Z: 16 15.233 1.933 0.422 0.671 1.000 0.600 CB 1.222 16 residues pruned to eliminate duplicates Z: 17 13.321 1.923 0.424 0.597 0.938 0.625 CB 1.182 17 residues pruned to eliminate duplicates Z: 15 14.598 1.911 0.519 0.692 0.929 0.786 CB 1.214 15 residues pruned to eliminate duplicates Z: 20 14.469 1.789 0.585 0.643 0.895 0.526 CB 1.145 20 residues pruned to eliminate duplicates Z: 19 14.626 1.751 0.767 0.697 0.833 0.444 CB 1.117 19 residues pruned to eliminate duplicates Z: 20 15.198 1.730 0.704 0.683 0.842 0.421 CB 1.187 20 residues pruned to eliminate duplicates Z: 22 14.139 1.707 0.677 0.707 0.857 0.571 CB 1.042 17 residues pruned to eliminate duplicates Z: 9 14.110 1.886 0.554 0.870 1.000 0.625 CB 1.243 9 residues pruned to eliminate duplicates Z: 9 5.850 1.626 0.524 0.541 1.000 0.750 CB 0.802 9 residues pruned to eliminate duplicates Z: 12 9.597 1.872 0.247 0.823 0.909 0.818 CB 1.031 12 residues pruned to eliminate duplicates Z: 22 15.997 1.725 0.521 0.686 0.905 0.571 CB 1.240 22 residues pruned to eliminate duplicates Z: 20 17.544 1.761 0.773 0.685 0.947 0.632 CB 1.148 20 residues pruned to eliminate duplicates Z: 20 16.441 1.777 0.867 0.701 0.789 0.316 CB 1.200 25 residues pruned to eliminate duplicates Z: 16 22.390 1.803 0.872 0.917 1.000 0.667 CB 1.209 16 residues pruned to eliminate duplicates Z: 18 20.577 1.719 0.978 0.846 0.941 0.647 CB 1.158 18 residues pruned to eliminate duplicates Z: 16 20.128 1.824 0.787 0.913 0.933 0.733 CB 1.209 16 residues pruned to eliminate duplicates Z: 20 13.638 1.771 0.548 0.731 0.842 0.737 CB 1.102 20 residues pruned to eliminate duplicates Z: 19 17.629 1.726 0.825 0.798 0.944 0.667 CB 1.076 19 residues pruned to eliminate duplicates 149 residues left after pruning, divided into chains as follows: A: 11 B: 8 C: 83 D: 31 E: 16 CC for partial structure against native data = 33.80 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.405, Connect. = 0.677 for dens.mod. cycle 1 = 0.300, Contrast = 0.474, Connect. = 0.706 for dens.mod. cycle 2 = 0.300, Contrast = 0.551, Connect. = 0.736 for dens.mod. cycle 3 = 0.300, Contrast = 0.560, Connect. = 0.741 for dens.mod. cycle 4 = 0.300, Contrast = 0.570, Connect. = 0.744 for dens.mod. cycle 5 = 0.300, Contrast = 0.573, Connect. = 0.747 for dens.mod. cycle 6 = 0.300, Contrast = 0.578, Connect. = 0.750 for dens.mod. cycle 7 = 0.300, Contrast = 0.579, Connect. = 0.752 for dens.mod. cycle 8 = 0.300, Contrast = 0.581, Connect. = 0.753 for dens.mod. cycle 9 = 0.300, Contrast = 0.581, Connect. = 0.754 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 691 peaks > 0.5 sigma used to seed fragment search Space for about 261 unique residues taking solvent into account 189 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 35.732 2.090 0.848 0.937 1.000 0.867 CB 1.662 B: 13 36.391 2.158 1.068 0.917 1.000 0.750 CB 1.661 13 residues pruned to eliminate duplicates C: 16 30.081 2.103 0.567 0.935 1.000 1.000 CB 1.643 16 residues pruned to eliminate duplicates D: 14 25.684 2.137 0.506 0.920 1.000 1.000 CB 1.558 14 residues pruned to eliminate duplicates E: 16 29.650 2.093 0.529 0.938 1.000 1.000 CB 1.664 16 residues pruned to eliminate duplicates F: 18 13.961 1.918 0.466 0.571 0.882 0.706 CB 1.275 G: 16 34.969 2.100 0.802 0.948 1.000 0.933 CB 1.648 16 residues pruned to eliminate duplicates H: 16 25.503 2.079 0.299 0.940 1.000 1.000 CB 1.694 16 residues pruned to eliminate duplicates I: 16 30.697 2.076 0.643 0.931 1.000 1.000 CB 1.624 16 residues pruned to eliminate duplicates J: 10 10.776 1.748 0.269 0.864 1.000 0.778 CB 1.187 K: 16 22.844 1.889 0.740 0.852 1.000 0.733 CB 1.327 9 residues pruned to eliminate duplicates L: 17 23.610 1.832 0.748 0.852 1.000 0.625 CB 1.363 M: 18 8.361 1.719 0.475 0.361 0.824 0.647 CB 1.127 17 residues pruned to eliminate duplicates N: 15 21.494 1.928 0.507 0.927 1.000 1.000 CB 1.386 15 residues pruned to eliminate duplicates O: 15 26.542 2.115 0.436 0.939 1.000 0.929 CB 1.624 15 residues pruned to eliminate duplicates P: 10 8.470 1.912 0.550 0.374 0.889 0.556 CB 1.226 Q: 9 6.862 1.934 0.388 0.490 0.750 0.500 CB 1.218 9 residues pruned to eliminate duplicates R: 18 22.699 1.830 0.681 0.906 0.941 0.824 CB 1.353 17 residues pruned to eliminate duplicates S: 17 31.239 2.093 0.606 0.942 1.000 0.938 CB 1.612 16 residues pruned to eliminate duplicates T: 16 25.308 1.924 0.878 0.949 1.000 0.800 CB 1.248 18 residues pruned to eliminate duplicates U: 18 22.361 1.851 0.790 0.893 0.941 0.824 CB 1.248 17 residues pruned to eliminate duplicates V: 11 17.521 1.926 0.448 0.928 1.000 1.000 CB 1.392 11 residues pruned to eliminate duplicates W: 10 7.096 1.883 0.406 0.262 0.889 0.667 CB 1.320 9 residues pruned to eliminate duplicates X: 9 13.015 1.924 0.784 0.660 0.750 0.750 CB 1.541 14 residues pruned to eliminate duplicates Y: 16 20.602 1.843 0.342 0.919 1.000 0.933 CB 1.516 16 residues pruned to eliminate duplicates Z: 19 15.427 1.670 0.720 0.750 0.944 0.778 CB 1.072 Z: 16 27.841 2.101 0.494 0.935 1.000 1.000 CB 1.595 16 residues pruned to eliminate duplicates Z: 19 27.877 1.807 0.917 0.870 1.000 0.778 CB 1.384 17 residues pruned to eliminate duplicates Z: 12 25.322 2.169 0.427 0.920 1.000 0.909 CB 1.737 12 residues pruned to eliminate duplicates Z: 16 23.798 1.892 0.639 0.928 1.000 0.933 CB 1.388 16 residues pruned to eliminate duplicates Z: 28 22.807 1.939 0.688 0.678 0.926 0.778 CB 1.229 28 residues pruned to eliminate duplicates Z: 14 9.505 1.683 0.774 0.429 0.769 0.692 CB 1.235 Z: 18 23.643 1.828 1.058 0.907 1.000 0.706 CB 1.084 18 residues pruned to eliminate duplicates Z: 17 26.457 1.861 0.936 0.939 1.000 0.938 CB 1.276 17 residues pruned to eliminate duplicates Z: 45 22.803 1.929 0.498 0.522 0.955 0.659 CB 1.220 38 residues pruned to eliminate duplicates Z: 16 24.611 1.875 0.656 0.924 1.000 0.867 CB 1.438 16 residues pruned to eliminate duplicates Z: 14 16.640 1.848 0.231 0.918 1.000 0.923 CB 1.430 14 residues pruned to eliminate duplicates Z: 34 25.068 1.918 0.641 0.582 0.939 0.667 CB 1.364 34 residues pruned to eliminate duplicates Z: 11 5.564 1.822 0.110 0.343 0.800 0.400 N 1.290 Z: 12 13.814 1.821 0.550 0.849 1.000 0.818 CB 1.094 12 residues pruned to eliminate duplicates Z: 11 4.951 1.747 0.025 0.507 0.800 0.500 CB 1.085 13 residues pruned to eliminate duplicates Z: 12 10.804 1.802 0.506 0.768 0.818 0.636 CB 1.157 12 residues pruned to eliminate duplicates Z: 16 24.394 1.884 0.767 0.908 1.000 0.800 CB 1.344 16 residues pruned to eliminate duplicates Z: 16 21.041 1.828 0.994 0.866 0.933 0.733 CB 1.169 16 residues pruned to eliminate duplicates Z: 19 9.588 1.803 0.456 0.397 0.833 0.667 CB 1.151 10 residues pruned to eliminate duplicates Z: 16 18.833 1.821 0.463 0.896 0.933 0.933 CB 1.402 16 residues pruned to eliminate duplicates Z: 9 9.359 1.651 0.907 0.596 0.875 0.625 N 1.095 Z: 13 14.673 1.705 0.670 0.908 1.000 0.750 CB 1.056 13 residues pruned to eliminate duplicates Z: 12 9.755 1.482 0.961 0.599 0.727 0.636 CB 1.267 9 residues pruned to eliminate duplicates Z: 17 23.992 1.854 0.852 0.937 1.000 0.750 CB 1.216 17 residues pruned to eliminate duplicates Z: 8 8.272 1.741 0.411 0.520 0.857 0.857 CB 1.456 Z: 7 9.112 1.819 0.167 0.801 1.000 1.000 CB 1.347 7 residues pruned to eliminate duplicates Z: 8 8.466 1.622 0.580 0.392 1.000 0.714 C 1.400 6 residues pruned to eliminate duplicates Z: 20 13.238 1.620 0.534 0.731 0.947 0.789 CB 1.049 20 residues pruned to eliminate duplicates Z: 13 11.046 1.574 0.927 0.561 0.750 0.583 N 1.321 Z: 16 27.241 1.854 0.842 0.928 1.000 0.800 CB 1.442 17 residues pruned to eliminate duplicates Z: 16 17.722 1.775 0.546 0.802 1.000 0.800 CB 1.281 16 residues pruned to eliminate duplicates Z: 16 30.721 2.018 0.866 0.898 0.933 0.867 CB 1.614 16 residues pruned to eliminate duplicates Z: 17 23.981 1.843 0.726 0.898 1.000 0.875 CB 1.348 17 residues pruned to eliminate duplicates Z: 15 8.532 1.577 0.456 0.364 0.857 0.500 CB 1.340 14 residues pruned to eliminate duplicates Z: 16 18.553 1.760 0.745 0.908 0.933 0.733 CB 1.187 16 residues pruned to eliminate duplicates Z: 13 14.555 1.725 0.652 0.891 1.000 0.667 CB 1.060 13 residues pruned to eliminate duplicates Z: 13 10.064 1.552 0.474 0.857 1.000 0.833 CB 0.936 10 residues pruned to eliminate duplicates Z: 8 6.013 1.542 0.348 0.563 0.857 0.571 CB 1.199 7 residues pruned to eliminate duplicates Z: 9 11.003 1.616 1.066 0.646 0.875 0.625 N 1.162 10 residues pruned to eliminate duplicates Z: 17 22.890 1.851 0.590 0.865 1.000 0.812 CB 1.424 17 residues pruned to eliminate duplicates Z: 9 7.309 1.436 0.285 0.849 1.000 0.750 CB 1.038 Z: 10 8.861 1.732 0.438 0.652 0.889 0.667 CB 1.158 10 residues pruned to eliminate duplicates Z: 20 15.389 1.810 0.440 0.611 0.895 0.579 CB 1.363 22 residues pruned to eliminate duplicates Z: 9 6.580 1.611 0.688 0.350 0.875 0.375 CB 1.150 9 residues pruned to eliminate duplicates Z: 47 22.645 1.903 0.603 0.487 0.891 0.652 CB 1.244 47 residues pruned to eliminate duplicates Z: 10 12.403 1.678 1.135 0.855 0.889 0.444 CB 0.958 10 residues pruned to eliminate duplicates Z: 18 13.557 1.871 0.426 0.670 1.000 0.588 CB 1.054 12 residues pruned to eliminate duplicates Z: 14 18.860 1.897 1.041 0.866 1.000 0.692 CB 0.989 14 residues pruned to eliminate duplicates Z: 12 10.148 1.607 0.575 0.884 0.909 0.636 CB 0.961 12 residues pruned to eliminate duplicates Z: 17 25.383 1.834 0.839 0.872 1.000 0.625 CB 1.371 16 residues pruned to eliminate duplicates Z: 7 5.300 1.736 0.026 0.623 1.000 0.667 CB 1.082 Z: 16 21.858 1.931 0.672 0.897 1.000 0.933 CB 1.251 16 residues pruned to eliminate duplicates Z: 13 12.613 1.461 0.765 0.872 0.917 0.750 CB 1.123 Z: 9 5.787 1.629 0.725 0.398 0.875 0.750 CB 0.927 9 residues pruned to eliminate duplicates 8 1.627 1.455 -0.021 0.495 0.714 0.429 CB 0.607 ? Z: 8 5.049 1.535 0.162 0.647 1.000 0.571 CB 0.932 8 residues pruned to eliminate duplicates Z: 9 2.883 1.706 0.284 0.362 0.875 0.500 CB 0.617 9 residues pruned to eliminate duplicates Z: 16 21.525 1.865 0.501 0.910 1.000 0.933 CB 1.408 16 residues pruned to eliminate duplicates Z: 11 4.369 1.565 0.958 0.415 0.700 0.600 CB 0.704 Z: 12 12.740 1.806 0.677 0.795 0.909 0.545 CB 1.077 12 residues pruned to eliminate duplicates Z: 12 12.532 1.777 0.409 0.872 1.000 0.818 CB 1.099 12 residues pruned to eliminate duplicates Z: 16 25.623 1.833 0.792 0.936 1.000 0.867 CB 1.402 16 residues pruned to eliminate duplicates Z: 16 25.999 1.847 0.924 0.931 1.000 0.600 CB 1.321 16 residues pruned to eliminate duplicates Z: 16 32.039 2.033 0.700 0.931 1.000 1.000 CB 1.673 16 residues pruned to eliminate duplicates Z: 9 8.483 1.519 0.769 0.784 1.000 0.875 CB 0.869 9 residues pruned to eliminate duplicates Z: 21 25.094 1.969 0.704 0.789 0.950 0.800 CB 1.366 21 residues pruned to eliminate duplicates 7 1.467 1.349 1.066 0.300 0.333 0.333 CB 0.806 ? Z: 12 13.149 1.753 0.604 0.812 1.000 0.636 CB 1.074 12 residues pruned to eliminate duplicates Z: 7 5.282 1.301 0.474 0.850 1.000 0.833 CB 0.833 6 residues pruned to eliminate duplicates Z: 15 11.480 1.898 0.526 0.565 0.857 0.500 CB 1.161 15 residues pruned to eliminate duplicates Z: 25 9.360 1.737 0.307 0.486 0.833 0.583 CB 1.024 24 residues pruned to eliminate duplicates Z: 9 7.855 1.604 0.403 0.899 1.000 1.000 CB 0.882 9 residues pruned to eliminate duplicates Z: 7 4.010 1.322 0.540 0.417 0.833 0.667 CA 1.052 Z: 8 4.752 1.346 0.874 0.818 1.000 0.571 CB 0.540 Z: 9 12.920 1.813 0.833 0.780 0.875 0.375 CB 1.227 9 residues pruned to eliminate duplicates Z: 13 3.586 1.672 0.746 0.208 0.750 0.583 CB 0.668 Z: 9 7.785 1.615 0.667 0.842 0.750 0.625 CB 1.015 9 residues pruned to eliminate duplicates Z: 15 18.522 1.896 0.763 0.902 0.929 0.714 CB 1.137 15 residues pruned to eliminate duplicates Z: 6 3.850 1.392 0.855 0.475 0.800 0.600 C 0.855 Z: 9 7.005 1.480 0.450 0.537 1.000 0.750 N 1.113 9 residues pruned to eliminate duplicates Z: 9 5.726 1.571 0.257 0.498 0.875 0.750 CB 1.174 9 residues pruned to eliminate duplicates Z: 6 2.034 1.493 0.367 0.291 0.600 0.400 CB 0.939 Z: 16 9.175 1.372 0.454 0.819 1.000 0.733 CB 0.900 16 residues pruned to eliminate duplicates Z: 9 4.866 1.503 0.708 0.647 0.750 0.625 CB 0.779 9 residues pruned to eliminate duplicates Z: 10 4.137 1.318 0.244 0.519 0.778 0.667 N 1.061 10 residues pruned to eliminate duplicates Z: 43 17.973 1.794 0.624 0.487 0.833 0.595 CB 1.158 56 residues pruned to eliminate duplicates Z: 8 10.570 1.708 0.703 0.601 1.000 0.714 CA 1.248 8 residues pruned to eliminate duplicates Z: 6 4.889 1.362 0.509 0.693 0.800 0.800 CA 1.114 6 residues pruned to eliminate duplicates Z: 8 6.581 1.484 0.584 0.736 0.857 0.714 CB 0.999 9 residues pruned to eliminate duplicates Z: 9 8.525 1.389 0.633 0.873 0.875 0.750 CA 1.106 7 residues pruned to eliminate duplicates Z: 20 7.020 1.770 0.448 0.258 0.842 0.421 CB 0.985 20 residues pruned to eliminate duplicates Z: 7 3.971 1.191 0.640 0.742 0.833 0.500 CA 0.801 7 residues pruned to eliminate duplicates Z: 6 4.617 1.508 -0.044 0.637 1.000 0.600 O 1.261 6 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 10 3.275 1.505 0.464 0.187 0.778 0.333 N 0.927 Z: 8 9.754 1.495 0.634 0.778 1.000 0.714 CB 1.181 8 residues pruned to eliminate duplicates Z: 10 7.365 1.435 0.299 0.814 1.000 0.556 CB 1.002 10 residues pruned to eliminate duplicates Z: 8 7.488 1.464 0.367 0.857 1.000 0.714 CB 1.042 8 residues pruned to eliminate duplicates Z: 8 6.044 1.358 0.431 0.850 0.857 0.714 CB 1.015 8 residues pruned to eliminate duplicates Z: 7 5.784 1.597 0.307 0.790 0.833 0.333 CB 1.052 7 residues pruned to eliminate duplicates Z: 7 5.705 1.549 0.354 0.820 0.833 0.333 CB 1.009 7 residues pruned to eliminate duplicates Z: 21 24.202 1.998 0.585 0.698 1.000 0.700 CB 1.427 21 residues pruned to eliminate duplicates Z: 16 31.823 2.129 0.785 0.862 0.933 0.800 CB 1.702 16 residues pruned to eliminate duplicates Z: 17 31.731 2.119 0.699 0.880 0.938 0.875 CB 1.703 17 residues pruned to eliminate duplicates Z: 23 21.227 1.946 0.680 0.605 0.955 0.773 CB 1.312 23 residues pruned to eliminate duplicates Z: 18 30.326 2.001 0.796 0.887 0.941 0.941 CB 1.568 18 residues pruned to eliminate duplicates Z: 19 25.437 1.997 0.636 0.831 0.944 0.889 CB 1.460 19 residues pruned to eliminate duplicates Z: 16 35.092 2.118 0.809 0.915 1.000 1.000 CB 1.671 16 residues pruned to eliminate duplicates Z: 21 24.517 1.950 0.734 0.758 0.950 0.800 CB 1.357 21 residues pruned to eliminate duplicates Z: 17 34.297 2.109 0.904 0.871 0.938 0.812 CB 1.661 17 residues pruned to eliminate duplicates Z: 24 25.561 1.959 0.715 0.717 0.957 0.913 CB 1.363 24 residues pruned to eliminate duplicates Z: 21 28.493 2.018 0.910 0.704 0.950 0.800 CB 1.446 21 residues pruned to eliminate duplicates Z: 24 25.526 1.859 0.874 0.658 0.957 0.739 CB 1.380 24 residues pruned to eliminate duplicates Z: 21 27.157 1.999 0.914 0.699 0.900 0.850 CB 1.471 21 residues pruned to eliminate duplicates Z: 24 25.223 1.953 0.783 0.684 0.957 0.696 CB 1.334 24 residues pruned to eliminate duplicates Z: 53 33.569 1.974 0.679 0.644 0.962 0.788 CB 1.277 53 residues pruned to eliminate duplicates Z: 18 24.842 1.986 0.724 0.710 0.941 0.824 CB 1.546 18 residues pruned to eliminate duplicates Z: 7 5.942 1.750 0.417 0.389 1.000 0.500 CB 1.100 7 residues pruned to eliminate duplicates Z: 50 29.569 1.897 0.702 0.585 0.918 0.633 CB 1.313 50 residues pruned to eliminate duplicates Z: 9 6.428 1.755 0.480 0.417 0.875 0.625 CB 1.090 9 residues pruned to eliminate duplicates Z: 47 22.648 1.896 0.509 0.568 0.891 0.717 CB 1.227 47 residues pruned to eliminate duplicates Z: 14 5.849 1.665 0.669 0.337 0.846 0.538 CB 0.824 14 residues pruned to eliminate duplicates Z: 33 14.009 1.930 0.407 0.410 0.812 0.500 CB 1.234 33 residues pruned to eliminate duplicates Z: 14 7.070 1.755 0.549 0.278 0.846 0.538 CB 1.096 14 residues pruned to eliminate duplicates Z: 37 20.084 1.921 0.616 0.541 0.861 0.722 CB 1.203 37 residues pruned to eliminate duplicates Z: 31 19.248 1.946 0.432 0.576 0.933 0.600 CB 1.255 31 residues pruned to eliminate duplicates Z: 14 8.286 1.885 0.612 0.259 0.769 0.308 CB 1.295 14 residues pruned to eliminate duplicates Z: 29 26.301 1.984 0.663 0.618 0.964 0.571 CB 1.397 29 residues pruned to eliminate duplicates Z: 47 20.287 1.907 0.509 0.470 0.870 0.609 CB 1.232 47 residues pruned to eliminate duplicates Z: 26 22.036 1.958 0.585 0.543 0.920 0.680 CB 1.480 26 residues pruned to eliminate duplicates Z: 62 34.820 1.980 0.717 0.578 0.918 0.672 CB 1.324 62 residues pruned to eliminate duplicates Z: 22 18.045 1.977 0.581 0.438 0.952 0.571 CB 1.410 22 residues pruned to eliminate duplicates Z: 36 21.675 1.931 0.483 0.546 0.943 0.743 CB 1.297 36 residues pruned to eliminate duplicates Z: 29 21.929 1.936 0.626 0.594 0.964 0.714 CB 1.248 29 residues pruned to eliminate duplicates Z: 36 24.257 1.964 0.576 0.583 0.971 0.714 CB 1.259 36 residues pruned to eliminate duplicates Z: 36 23.530 1.956 0.550 0.584 0.943 0.657 CB 1.284 36 residues pruned to eliminate duplicates Z: 13 19.970 1.990 0.705 0.729 1.000 0.667 CB 1.383 13 residues pruned to eliminate duplicates Z: 29 25.191 1.972 0.687 0.635 0.929 0.714 CB 1.358 29 residues pruned to eliminate duplicates Z: 35 21.589 1.900 0.619 0.511 0.912 0.559 CB 1.306 35 residues pruned to eliminate duplicates Z: 46 22.348 1.908 0.524 0.479 0.889 0.622 CB 1.316 46 residues pruned to eliminate duplicates Z: 32 25.243 1.960 0.735 0.581 0.968 0.677 CB 1.274 32 residues pruned to eliminate duplicates Z: 38 22.861 1.908 0.676 0.556 0.919 0.595 CB 1.211 38 residues pruned to eliminate duplicates Z: 45 20.216 1.901 0.636 0.449 0.864 0.614 CB 1.197 45 residues pruned to eliminate duplicates Z: 36 22.379 1.906 0.683 0.540 0.971 0.514 CB 1.168 36 residues pruned to eliminate duplicates Z: 36 25.448 1.956 0.755 0.552 0.971 0.743 CB 1.226 36 residues pruned to eliminate duplicates Z: 60 35.214 1.980 0.765 0.564 0.949 0.627 CB 1.299 62 residues pruned to eliminate duplicates Z: 18 23.278 1.805 0.911 0.884 0.941 0.706 CB 1.257 18 residues pruned to eliminate duplicates Z: 47 23.550 1.905 0.573 0.482 0.957 0.674 CB 1.234 47 residues pruned to eliminate duplicates Z: 49 31.746 1.948 0.780 0.592 0.938 0.604 CB 1.291 49 residues pruned to eliminate duplicates Z: 42 25.547 1.895 0.704 0.501 0.951 0.512 CB 1.298 42 residues pruned to eliminate duplicates Z: 38 25.355 1.924 0.704 0.516 0.973 0.730 CB 1.286 38 residues pruned to eliminate duplicates Z: 21 9.798 1.811 0.372 0.402 0.850 0.400 CB 1.150 21 residues pruned to eliminate duplicates Z: 8 7.171 1.969 0.074 0.501 0.857 0.714 CB 1.493 8 residues pruned to eliminate duplicates Z: 8 7.712 1.963 0.216 0.497 0.857 0.429 CB 1.429 8 residues pruned to eliminate duplicates Z: 8 6.809 1.934 0.097 0.464 0.857 0.571 CB 1.468 8 residues pruned to eliminate duplicates Z: 48 21.129 1.876 0.627 0.410 0.830 0.596 CB 1.338 48 residues pruned to eliminate duplicates Z: 8 8.618 1.933 0.296 0.489 0.857 0.571 N 1.534 8 residues pruned to eliminate duplicates Z: 31 9.378 1.741 0.378 0.406 0.800 0.467 CB 0.984 31 residues pruned to eliminate duplicates Z: 8 8.664 1.959 0.181 0.549 0.857 0.571 N 1.574 8 residues pruned to eliminate duplicates Z: 53 25.558 1.886 0.536 0.580 0.865 0.635 CB 1.309 53 residues pruned to eliminate duplicates Z: 12 6.757 1.873 0.235 0.410 0.727 0.364 CB 1.331 12 residues pruned to eliminate duplicates Z: 52 28.850 1.909 0.627 0.586 0.922 0.608 CB 1.299 60 residues pruned to eliminate duplicates Z: 13 11.331 1.763 0.355 0.768 0.917 0.750 CB 1.178 13 residues pruned to eliminate duplicates Z: 10 6.527 1.722 0.318 0.549 0.889 0.778 CB 1.028 10 residues pruned to eliminate duplicates Z: 14 9.432 1.776 0.206 0.463 1.000 0.615 CB 1.269 14 residues pruned to eliminate duplicates Z: 10 7.680 1.776 0.298 0.576 1.000 0.667 CB 1.033 10 residues pruned to eliminate duplicates Z: 22 13.572 1.740 0.339 0.583 0.952 0.714 CB 1.233 22 residues pruned to eliminate duplicates Z: 23 12.320 1.779 0.548 0.517 0.864 0.500 CB 1.086 23 residues pruned to eliminate duplicates Z: 15 12.969 1.740 0.828 0.613 0.929 0.571 CB 1.054 15 residues pruned to eliminate duplicates Z: 26 14.349 1.753 0.532 0.514 0.840 0.400 CB 1.255 26 residues pruned to eliminate duplicates Z: 11 12.776 1.771 0.832 0.904 1.000 0.900 CB 0.887 10 residues pruned to eliminate duplicates Z: 11 12.450 1.777 0.910 0.784 0.900 0.400 CB 1.004 11 residues pruned to eliminate duplicates Z: 25 14.653 1.720 0.774 0.517 0.917 0.542 CB 1.051 16 residues pruned to eliminate duplicates Z: 12 15.050 1.811 0.800 0.817 0.909 0.636 CB 1.163 12 residues pruned to eliminate duplicates Z: 29 13.019 1.696 0.474 0.475 0.893 0.536 CB 1.131 29 residues pruned to eliminate duplicates Z: 25 13.831 1.727 0.765 0.543 0.917 0.625 CB 0.968 25 residues pruned to eliminate duplicates Z: 19 11.004 1.671 0.754 0.605 0.833 0.444 CB 0.961 19 residues pruned to eliminate duplicates Z: 52 22.240 1.800 0.701 0.585 0.882 0.588 CB 1.062 52 residues pruned to eliminate duplicates Z: 24 17.362 1.721 0.912 0.632 0.913 0.609 CB 1.065 25 residues pruned to eliminate duplicates Z: 7 8.659 1.621 0.444 0.814 1.000 0.833 CB 1.149 7 residues pruned to eliminate duplicates Z: 8 6.805 1.452 0.423 0.776 0.857 0.714 CB 1.139 8 residues pruned to eliminate duplicates Z: 8 9.155 1.509 0.452 0.803 1.000 0.429 CB 1.213 8 residues pruned to eliminate duplicates Z: 10 11.358 1.602 0.704 0.854 1.000 0.778 CB 1.024 10 residues pruned to eliminate duplicates Z: 6 4.782 1.466 0.524 0.658 0.800 0.400 CB 1.033 6 residues pruned to eliminate duplicates Z: 11 5.656 1.472 0.338 0.846 0.800 0.700 CB 0.843 11 residues pruned to eliminate duplicates Z: 11 7.065 1.617 0.352 0.684 0.700 0.300 CB 1.234 11 residues pruned to eliminate duplicates Z: 10 10.068 1.722 0.493 0.818 0.889 0.556 CB 1.114 10 residues pruned to eliminate duplicates Z: 7 3.766 1.692 0.327 0.524 0.833 0.500 CB 0.802 7 residues pruned to eliminate duplicates Z: 7 5.281 1.646 0.722 0.852 1.000 0.667 CB 0.562 7 residues pruned to eliminate duplicates Z: 15 11.330 1.852 0.523 0.564 0.786 0.571 CB 1.284 15 residues pruned to eliminate duplicates Z: 17 10.047 1.837 0.375 0.499 0.750 0.562 CB 1.327 17 residues pruned to eliminate duplicates Z: 27 11.387 1.759 0.354 0.509 0.769 0.577 CB 1.207 27 residues pruned to eliminate duplicates Z: 18 12.892 1.852 0.411 0.503 0.882 0.765 CB 1.353 18 residues pruned to eliminate duplicates Z: 9 11.485 2.122 0.467 0.538 0.875 0.750 CB 1.435 9 residues pruned to eliminate duplicates Z: 27 17.584 1.799 0.520 0.595 0.962 0.654 CB 1.198 27 residues pruned to eliminate duplicates Z: 6 3.318 1.628 0.283 0.280 0.800 0.600 CA 1.139 6 residues pruned to eliminate duplicates Z: 27 14.287 1.809 0.448 0.584 0.923 0.692 CB 1.069 27 residues pruned to eliminate duplicates Z: 11 6.770 1.549 0.680 0.680 0.900 0.600 CB 0.775 11 residues pruned to eliminate duplicates Z: 29 14.790 1.758 0.376 0.626 0.929 0.643 CB 1.105 29 residues pruned to eliminate duplicates Z: 20 14.446 1.827 0.520 0.627 1.000 0.737 CB 1.059 20 residues pruned to eliminate duplicates Z: 7 5.616 1.779 0.817 0.862 0.833 0.833 CB 0.625 7 residues pruned to eliminate duplicates Z: 20 13.857 1.864 0.634 0.636 0.895 0.632 CB 1.027 20 residues pruned to eliminate duplicates Z: 11 7.386 1.659 0.649 0.637 0.900 0.600 CB 0.834 11 residues pruned to eliminate duplicates Z: 13 10.114 1.760 0.887 0.699 1.000 0.500 CB 0.733 13 residues pruned to eliminate duplicates Z: 27 13.689 1.794 0.433 0.561 0.885 0.500 CB 1.113 27 residues pruned to eliminate duplicates Z: 11 6.137 1.652 0.499 0.630 0.900 0.500 CB 0.771 11 residues pruned to eliminate duplicates Z: 10 6.630 1.730 0.567 0.632 0.778 0.667 CB 0.926 10 residues pruned to eliminate duplicates Z: 20 9.810 1.873 0.265 0.549 0.947 0.526 CB 0.956 20 residues pruned to eliminate duplicates Z: 16 23.508 1.840 0.691 0.900 1.000 0.933 CB 1.393 16 residues pruned to eliminate duplicates Z: 17 24.575 1.861 0.631 0.895 1.000 0.875 CB 1.451 17 residues pruned to eliminate duplicates Z: 24 16.319 1.700 0.676 0.637 0.913 0.609 CB 1.151 25 residues pruned to eliminate duplicates Z: 16 22.471 1.863 0.634 0.927 1.000 0.867 CB 1.336 16 residues pruned to eliminate duplicates Z: 17 26.106 1.852 0.847 0.893 1.000 0.812 CB 1.370 24 residues pruned to eliminate duplicates Z: 16 23.715 1.880 0.669 0.913 1.000 0.667 CB 1.381 16 residues pruned to eliminate duplicates Z: 20 18.962 1.771 0.643 0.702 0.947 0.632 CB 1.313 20 residues pruned to eliminate duplicates Z: 16 23.819 1.920 0.845 0.861 0.933 0.600 CB 1.367 16 residues pruned to eliminate duplicates Z: 17 23.218 1.902 0.831 0.809 0.938 0.562 CB 1.358 17 residues pruned to eliminate duplicates Z: 17 25.775 1.850 0.772 0.909 1.000 0.750 CB 1.395 17 residues pruned to eliminate duplicates Z: 22 17.025 1.755 0.755 0.661 0.857 0.429 CB 1.212 22 residues pruned to eliminate duplicates Z: 21 18.279 1.821 0.698 0.678 0.900 0.600 CB 1.247 16 residues pruned to eliminate duplicates Z: 16 23.915 1.859 0.828 0.933 1.000 0.867 CB 1.268 16 residues pruned to eliminate duplicates Z: 19 18.890 1.779 0.816 0.782 0.889 0.667 CB 1.210 19 residues pruned to eliminate duplicates 165 residues left after pruning, divided into chains as follows: A: 6 B: 13 C: 10 D: 84 E: 30 F: 22 CC for partial structure against native data = 39.67 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.417, Connect. = 0.692 for dens.mod. cycle 1 = 0.300, Contrast = 0.479, Connect. = 0.715 for dens.mod. cycle 2 = 0.300, Contrast = 0.556, Connect. = 0.743 for dens.mod. cycle 3 = 0.300, Contrast = 0.563, Connect. = 0.745 for dens.mod. cycle 4 = 0.300, Contrast = 0.573, Connect. = 0.747 for dens.mod. cycle 5 = 0.300, Contrast = 0.575, Connect. = 0.748 for dens.mod. cycle 6 = 0.300, Contrast = 0.580, Connect. = 0.751 for dens.mod. cycle 7 = 0.300, Contrast = 0.580, Connect. = 0.752 for dens.mod. cycle 8 = 0.300, Contrast = 0.583, Connect. = 0.753 for dens.mod. cycle 9 = 0.300, Contrast = 0.582, Connect. = 0.754 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 707 peaks > 0.5 sigma used to seed fragment search Space for about 261 unique residues taking solvent into account 182 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 28.591 1.915 0.991 0.907 0.938 0.625 CB 1.421 B: 16 34.434 2.051 0.916 0.930 1.000 0.800 CB 1.582 17 residues pruned to eliminate duplicates C: 12 19.936 2.062 0.353 0.890 1.000 0.909 CB 1.549 12 residues pruned to eliminate duplicates D: 19 23.126 1.828 0.535 0.902 1.000 0.889 CB 1.386 17 residues pruned to eliminate duplicates E: 16 29.696 2.069 0.654 0.944 1.000 0.867 CB 1.551 16 residues pruned to eliminate duplicates F: 10 10.754 1.677 0.457 0.799 1.000 0.667 CB 1.129 G: 15 26.614 2.072 0.412 0.914 1.000 0.929 CB 1.719 15 residues pruned to eliminate duplicates H: 19 25.973 1.867 0.644 0.924 0.944 0.889 CB 1.483 19 residues pruned to eliminate duplicates I: 19 21.977 1.793 0.402 0.927 1.000 0.833 CB 1.444 19 residues pruned to eliminate duplicates J: 18 24.401 1.844 0.474 0.933 1.000 0.824 CB 1.519 18 residues pruned to eliminate duplicates K: 18 10.623 1.741 0.403 0.507 0.941 0.647 CB 1.112 L: 9 10.349 1.788 0.895 0.628 0.750 0.625 N 1.277 M: 25 21.930 1.738 0.693 0.751 0.958 0.875 CB 1.269 N: 13 10.103 1.744 0.664 0.499 0.750 0.583 CB 1.341 13 residues pruned to eliminate duplicates O: 14 25.603 1.995 0.879 0.910 1.000 0.769 CB 1.344 P: 17 25.703 1.901 0.761 0.903 1.000 0.938 CB 1.367 14 residues pruned to eliminate duplicates Q: 17 28.088 1.856 0.863 0.918 1.000 0.938 CB 1.432 17 residues pruned to eliminate duplicates R: 15 25.414 1.977 0.954 0.904 1.000 0.643 CB 1.252 15 residues pruned to eliminate duplicates S: 13 12.992 1.697 0.792 0.609 0.833 0.667 N 1.335 9 residues pruned to eliminate duplicates T: 16 25.979 1.907 0.682 0.902 1.000 0.733 CA 1.492 17 residues pruned to eliminate duplicates U: 13 7.843 1.525 0.425 0.834 0.917 0.750 CB 0.852 13 residues pruned to eliminate duplicates V: 17 30.735 2.031 0.735 0.915 1.000 0.875 CB 1.542 19 residues pruned to eliminate duplicates W: 16 20.354 1.968 0.425 0.910 0.933 0.867 CB 1.424 16 residues pruned to eliminate duplicates X: 7 7.785 1.609 0.640 0.816 0.833 0.667 CB 1.099 6 residues pruned to eliminate duplicates Y: 24 9.671 1.672 0.281 0.518 0.783 0.522 CB 1.181 18 residues pruned to eliminate duplicates Z: 42 17.892 1.843 0.400 0.420 0.902 0.634 CB 1.305 30 residues pruned to eliminate duplicates Z: 19 30.090 1.822 0.888 0.932 1.000 0.833 CB 1.440 18 residues pruned to eliminate duplicates Z: 7 6.671 1.930 0.212 0.569 0.667 0.500 N 1.635 7 residues pruned to eliminate duplicates Z: 16 21.503 1.825 0.666 0.887 1.000 0.933 CB 1.317 Z: 14 11.626 1.800 0.609 0.479 0.769 0.538 CB 1.479 14 residues pruned to eliminate duplicates Z: 8 8.167 1.763 0.752 0.720 0.857 0.571 CB 0.955 Z: 10 13.861 1.769 0.430 0.868 1.000 1.000 CB 1.335 10 residues pruned to eliminate duplicates Z: 17 25.116 1.890 0.759 0.912 1.000 0.812 CB 1.338 17 residues pruned to eliminate duplicates Z: 17 23.593 1.844 0.874 0.823 1.000 0.812 CB 1.290 17 residues pruned to eliminate duplicates Z: 12 13.489 1.856 0.533 0.784 0.909 0.636 CB 1.225 Z: 12 14.451 1.647 0.689 0.852 0.909 0.818 CB 1.275 12 residues pruned to eliminate duplicates Z: 12 13.103 1.719 0.408 0.914 1.000 0.909 CB 1.155 12 residues pruned to eliminate duplicates Z: 16 20.139 1.854 0.650 0.904 1.000 0.933 CB 1.211 16 residues pruned to eliminate duplicates Z: 18 27.708 1.876 0.891 0.939 1.000 0.824 CB 1.317 18 residues pruned to eliminate duplicates Z: 13 3.612 1.602 0.612 0.445 0.667 0.417 CB 0.641 Z: 11 12.162 1.849 0.614 0.769 0.900 0.800 CB 1.128 11 residues pruned to eliminate duplicates Z: 9 15.115 1.821 1.111 0.733 0.875 0.875 N 1.288 Z: 11 5.055 1.805 0.166 0.320 0.800 0.500 CB 1.158 9 residues pruned to eliminate duplicates Z: 10 5.676 1.532 0.594 0.800 0.889 0.667 CB 0.670 Z: 17 19.811 1.862 0.663 0.858 1.000 0.625 CB 1.179 17 residues pruned to eliminate duplicates Z: 11 11.791 1.727 0.602 0.842 1.000 0.800 CB 1.004 11 residues pruned to eliminate duplicates Z: 17 14.403 1.706 0.818 0.490 0.875 0.750 CB 1.340 14 residues pruned to eliminate duplicates Z: 26 15.345 1.796 0.395 0.514 0.880 0.560 CB 1.372 25 residues pruned to eliminate duplicates Z: 15 20.013 1.835 0.611 0.921 1.000 0.929 CB 1.273 15 residues pruned to eliminate duplicates Z: 8 6.964 1.686 0.631 0.437 0.857 0.714 CB 1.192 Z: 17 24.569 1.869 0.815 0.890 1.000 0.750 CB 1.303 16 residues pruned to eliminate duplicates Z: 6 12.717 1.869 1.177 0.817 1.000 0.600 CB 1.062 6 residues pruned to eliminate duplicates Z: 10 10.654 1.745 0.396 0.791 0.889 0.556 CB 1.271 10 residues pruned to eliminate duplicates Z: 11 11.517 1.846 0.329 0.867 0.900 0.800 CB 1.206 11 residues pruned to eliminate duplicates Z: 25 25.909 1.950 0.898 0.659 0.917 0.625 CB 1.344 17 residues pruned to eliminate duplicates Z: 38 25.705 1.884 0.825 0.548 0.919 0.622 CB 1.276 35 residues pruned to eliminate duplicates Z: 17 25.255 1.880 0.914 0.911 0.938 0.625 CB 1.327 17 residues pruned to eliminate duplicates Z: 10 9.407 1.840 0.636 0.498 0.778 0.556 CB 1.342 10 residues pruned to eliminate duplicates Z: 15 15.586 1.817 0.320 0.887 1.000 0.929 CB 1.253 15 residues pruned to eliminate duplicates Z: 17 19.589 1.854 0.605 0.858 1.000 0.750 CB 1.212 17 residues pruned to eliminate duplicates Z: 6 5.031 1.375 0.212 0.777 1.000 0.800 CA 1.057 7 residues pruned to eliminate duplicates Z: 17 22.803 1.839 0.684 0.911 0.938 0.688 CB 1.392 17 residues pruned to eliminate duplicates Z: 17 26.641 1.841 0.961 0.851 0.938 0.688 CB 1.456 17 residues pruned to eliminate duplicates Z: 11 11.559 1.804 0.421 0.569 1.000 0.700 CB 1.334 11 residues pruned to eliminate duplicates Z: 16 16.130 1.798 0.258 0.912 1.000 0.933 CB 1.304 16 residues pruned to eliminate duplicates Z: 27 18.143 1.879 0.492 0.609 0.885 0.654 CB 1.294 27 residues pruned to eliminate duplicates Z: 11 10.848 1.614 0.756 0.758 1.000 0.500 CB 0.962 8 residues pruned to eliminate duplicates Z: 15 12.949 1.600 0.446 0.879 1.000 0.786 CB 1.085 15 residues pruned to eliminate duplicates Z: 16 17.605 1.816 0.521 0.897 1.000 1.000 CB 1.178 16 residues pruned to eliminate duplicates Z: 14 15.234 1.843 0.639 0.848 0.923 0.769 CB 1.124 14 residues pruned to eliminate duplicates Z: 18 13.870 1.868 0.340 0.629 1.000 0.706 CB 1.190 26 residues pruned to eliminate duplicates Z: 11 16.606 2.011 0.850 0.687 0.900 0.600 CB 1.321 11 residues pruned to eliminate duplicates Z: 16 17.093 1.831 0.326 0.894 1.000 0.800 CB 1.305 16 residues pruned to eliminate duplicates Z: 16 22.410 1.815 0.731 0.825 1.000 0.800 CB 1.390 16 residues pruned to eliminate duplicates Z: 7 5.159 1.502 0.170 0.489 1.000 0.333 N 1.212 Z: 7 6.491 1.640 0.670 0.489 1.000 0.667 CB 0.978 Z: 9 10.853 1.648 0.723 0.691 1.000 0.625 CB 1.135 9 residues pruned to eliminate duplicates Z: 6 6.569 1.675 0.588 0.611 0.800 0.400 CB 1.243 6 residues pruned to eliminate duplicates Z: 7 7.870 1.351 0.672 0.795 1.000 0.667 CA 1.098 6 residues pruned to eliminate duplicates Z: 17 19.770 1.757 0.639 0.852 0.938 0.812 CB 1.354 17 residues pruned to eliminate duplicates Z: 17 22.804 1.852 0.662 0.903 1.000 0.812 CB 1.320 17 residues pruned to eliminate duplicates Z: 12 13.313 1.809 0.675 0.898 0.909 0.818 CB 1.042 12 residues pruned to eliminate duplicates Z: 16 9.794 1.696 0.382 0.450 0.867 0.600 N 1.310 16 residues pruned to eliminate duplicates Z: 16 20.957 1.855 0.731 0.902 0.933 0.933 CB 1.288 16 residues pruned to eliminate duplicates Z: 15 28.894 1.996 1.110 0.907 0.929 0.714 CB 1.403 15 residues pruned to eliminate duplicates Z: 16 4.876 1.472 0.462 0.205 0.800 0.400 CB 1.036 Z: 47 20.752 1.891 0.490 0.479 0.870 0.500 CB 1.276 47 residues pruned to eliminate duplicates Z: 6 4.743 1.474 0.986 0.463 0.800 0.600 CB 0.940 6 residues pruned to eliminate duplicates Z: 8 3.560 1.689 0.282 0.366 1.000 0.714 CB 0.718 8 residues pruned to eliminate duplicates Z: 10 6.669 1.712 0.370 0.507 0.778 0.333 CB 1.210 Z: 12 12.108 1.771 0.523 0.746 1.000 0.636 CB 1.087 9 residues pruned to eliminate duplicates Z: 16 10.495 1.717 0.407 0.623 0.933 0.667 CB 1.070 16 residues pruned to eliminate duplicates Z: 6 4.766 1.744 0.595 0.749 0.600 0.600 CB 1.023 6 residues pruned to eliminate duplicates Z: 17 21.115 1.813 0.491 0.880 1.000 0.875 CA 1.416 17 residues pruned to eliminate duplicates Z: 15 19.746 1.869 0.618 0.888 1.000 0.786 CB 1.258 15 residues pruned to eliminate duplicates Z: 18 15.295 1.755 0.556 0.631 1.000 0.706 CB 1.201 18 residues pruned to eliminate duplicates Z: 9 6.985 1.596 0.155 0.691 1.000 0.625 CB 1.124 9 residues pruned to eliminate duplicates Z: 6 4.956 1.600 0.497 0.441 0.800 0.400 CB 1.230 6 residues pruned to eliminate duplicates Z: 11 17.139 1.813 0.780 0.894 1.000 0.500 CB 1.205 11 residues pruned to eliminate duplicates Z: 13 8.513 1.542 0.417 0.889 1.000 0.833 CB 0.810 10 residues pruned to eliminate duplicates Z: 10 11.256 1.762 0.593 0.524 0.889 0.444 N 1.468 10 residues pruned to eliminate duplicates Z: 16 8.648 1.705 0.432 0.518 0.800 0.600 CB 1.123 25 residues pruned to eliminate duplicates Z: 6 6.572 1.712 0.639 0.706 1.000 0.800 CB 0.869 6 residues pruned to eliminate duplicates Z: 9 4.106 1.283 0.255 0.519 0.875 0.750 CB 1.010 Z: 39 16.669 1.861 0.474 0.492 0.868 0.579 CB 1.144 39 residues pruned to eliminate duplicates Z: 12 14.914 1.810 0.542 0.901 1.000 1.000 CB 1.150 12 residues pruned to eliminate duplicates Z: 7 2.647 1.532 0.085 0.578 0.667 0.500 N 0.905 Z: 9 13.201 1.967 0.492 0.722 1.000 0.875 CB 1.302 9 residues pruned to eliminate duplicates Z: 17 24.900 1.887 0.833 0.897 1.000 0.812 CB 1.288 17 residues pruned to eliminate duplicates Z: 14 14.719 1.747 0.662 0.588 0.923 0.769 CB 1.400 14 residues pruned to eliminate duplicates Z: 16 19.144 1.826 0.505 0.917 1.000 0.867 CB 1.270 16 residues pruned to eliminate duplicates Z: 9 5.998 1.611 0.140 0.553 0.875 0.375 CB 1.254 10 residues pruned to eliminate duplicates Z: 24 13.396 1.685 0.597 0.568 0.826 0.739 CB 1.176 24 residues pruned to eliminate duplicates Z: 15 11.890 1.789 0.582 0.549 0.786 0.643 CB 1.362 15 residues pruned to eliminate duplicates Z: 16 22.386 1.880 0.690 0.938 1.000 0.867 CB 1.265 16 residues pruned to eliminate duplicates 6 1.378 1.494 -0.052 0.454 1.000 0.600 CB 0.456 ? Z: 28 9.587 1.686 0.447 0.276 0.852 0.444 CB 1.144 28 residues pruned to eliminate duplicates 6 1.820 1.227 0.229 0.383 0.800 0.400 CB 0.764 ? Z: 12 10.071 1.667 0.530 0.835 0.909 0.636 CB 0.981 12 residues pruned to eliminate duplicates Z: 12 5.691 1.483 0.367 0.494 0.727 0.727 N 1.170 12 residues pruned to eliminate duplicates Z: 6 3.346 1.589 0.291 0.570 0.800 0.600 CB 0.852 6 residues pruned to eliminate duplicates Z: 18 17.209 1.814 0.817 0.606 0.824 0.706 CB 1.389 18 residues pruned to eliminate duplicates Z: 18 12.685 1.759 0.390 0.447 1.000 0.529 CB 1.329 18 residues pruned to eliminate duplicates Z: 9 5.544 1.882 0.299 0.378 1.000 0.625 CB 0.913 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 23 11.778 1.659 0.678 0.491 0.864 0.409 CB 1.054 23 residues pruned to eliminate duplicates Z: 16 5.593 1.565 0.415 0.314 0.800 0.467 CB 1.001 16 residues pruned to eliminate duplicates Z: 6 8.073 1.699 0.614 0.522 1.000 0.600 CA 1.289 13 residues pruned to eliminate duplicates Z: 6 5.860 1.606 0.335 0.480 1.000 0.400 O 1.247 Z: 15 9.612 1.689 0.681 0.660 0.786 0.500 CB 0.993 21 residues pruned to eliminate duplicates Z: 11 13.579 1.844 0.773 0.612 0.900 0.800 CB 1.312 15 residues pruned to eliminate duplicates Z: 7 3.501 1.253 0.787 0.426 0.833 0.500 N 0.828 7 residues pruned to eliminate duplicates Z: 15 12.696 1.697 0.606 0.533 0.929 0.714 N 1.298 15 residues pruned to eliminate duplicates Z: 26 16.799 1.735 0.654 0.581 0.880 0.760 CB 1.231 45 residues pruned to eliminate duplicates Z: 6 4.603 1.306 0.878 0.462 1.000 0.600 CA 0.873 6 residues pruned to eliminate duplicates Z: 11 12.188 1.721 1.045 0.605 0.800 0.700 N 1.239 11 residues pruned to eliminate duplicates Z: 15 10.245 1.723 0.447 0.468 0.857 0.571 N 1.323 15 residues pruned to eliminate duplicates Z: 9 9.977 1.713 0.284 0.875 1.000 0.875 CA 1.167 9 residues pruned to eliminate duplicates Z: 10 9.123 1.782 0.249 0.788 0.889 0.889 CA 1.193 10 residues pruned to eliminate duplicates Z: 17 8.594 1.676 0.529 0.542 0.812 0.625 CB 0.989 17 residues pruned to eliminate duplicates Z: 23 13.532 1.685 0.876 0.520 0.818 0.591 CB 1.094 32 residues pruned to eliminate duplicates Z: 11 18.678 1.710 0.763 0.910 1.000 0.800 CB 1.389 11 residues pruned to eliminate duplicates Z: 17 14.171 1.718 0.801 0.569 1.000 0.625 CB 1.071 17 residues pruned to eliminate duplicates Z: 19 9.754 1.725 0.436 0.553 0.833 0.611 CB 1.057 19 residues pruned to eliminate duplicates Z: 13 11.834 1.835 0.691 0.594 1.000 0.667 CB 1.006 13 residues pruned to eliminate duplicates Z: 19 18.519 1.914 0.650 0.727 0.833 0.722 CB 1.352 19 residues pruned to eliminate duplicates Z: 18 27.150 2.022 0.610 0.872 1.000 0.824 CB 1.474 18 residues pruned to eliminate duplicates Z: 18 32.478 2.012 0.905 0.891 0.941 0.824 CB 1.570 18 residues pruned to eliminate duplicates Z: 16 27.758 2.067 0.616 0.922 1.000 0.867 CB 1.509 16 residues pruned to eliminate duplicates Z: 17 34.723 2.051 0.843 0.944 1.000 0.938 CB 1.590 17 residues pruned to eliminate duplicates Z: 16 30.169 2.041 0.743 0.945 1.000 0.933 CB 1.516 16 residues pruned to eliminate duplicates Z: 58 33.204 1.934 0.648 0.629 0.947 0.825 CB 1.290 59 residues pruned to eliminate duplicates Z: 17 34.397 2.026 0.874 0.936 1.000 0.938 CB 1.577 17 residues pruned to eliminate duplicates Z: 24 24.989 1.938 0.846 0.734 0.913 0.696 CB 1.293 24 residues pruned to eliminate duplicates Z: 17 34.140 2.037 0.804 0.939 1.000 1.000 CB 1.614 17 residues pruned to eliminate duplicates Z: 17 27.587 2.031 0.898 0.840 0.938 0.750 CB 1.424 17 residues pruned to eliminate duplicates Z: 62 34.122 1.949 0.720 0.595 0.934 0.738 CB 1.274 62 residues pruned to eliminate duplicates Z: 25 25.319 1.976 0.647 0.726 0.958 0.875 CB 1.352 25 residues pruned to eliminate duplicates Z: 25 25.480 1.969 0.817 0.696 0.958 0.792 CB 1.269 25 residues pruned to eliminate duplicates Z: 21 22.909 1.861 0.949 0.766 0.850 0.450 CB 1.313 21 residues pruned to eliminate duplicates Z: 8 5.175 1.871 0.549 0.354 1.000 0.714 CB 0.790 8 residues pruned to eliminate duplicates Z: 10 5.408 1.723 0.479 0.304 0.778 0.667 CB 1.131 10 residues pruned to eliminate duplicates Z: 36 23.062 1.919 0.618 0.588 0.943 0.657 CB 1.223 36 residues pruned to eliminate duplicates Z: 35 22.650 1.939 0.673 0.557 0.941 0.618 CB 1.204 35 residues pruned to eliminate duplicates Z: 16 5.368 1.750 0.579 0.158 0.733 0.267 CB 1.040 16 residues pruned to eliminate duplicates Z: 27 15.767 1.902 0.561 0.495 0.808 0.538 CB 1.296 27 residues pruned to eliminate duplicates Z: 6 6.893 1.811 0.509 0.428 0.800 0.200 CB 1.519 6 residues pruned to eliminate duplicates Z: 15 6.512 1.853 0.489 0.214 0.786 0.357 CB 1.125 15 residues pruned to eliminate duplicates Z: 32 16.831 1.806 0.656 0.453 0.935 0.516 CB 1.134 32 residues pruned to eliminate duplicates Z: 14 6.310 1.823 0.329 0.218 0.923 0.538 CB 1.090 14 residues pruned to eliminate duplicates Z: 46 20.058 1.899 0.455 0.466 0.867 0.556 CB 1.293 46 residues pruned to eliminate duplicates Z: 29 24.161 1.976 0.559 0.596 0.964 0.607 CB 1.403 29 residues pruned to eliminate duplicates Z: 38 25.449 1.966 0.549 0.529 0.946 0.622 CB 1.412 38 residues pruned to eliminate duplicates Z: 37 23.539 1.942 0.490 0.561 0.944 0.639 CB 1.352 37 residues pruned to eliminate duplicates Z: 41 22.887 1.919 0.457 0.521 0.925 0.650 CB 1.370 41 residues pruned to eliminate duplicates Z: 43 21.788 1.916 0.521 0.473 0.905 0.619 CB 1.310 43 residues pruned to eliminate duplicates Z: 52 22.103 1.879 0.563 0.458 0.882 0.549 CB 1.246 52 residues pruned to eliminate duplicates Z: 45 22.578 1.928 0.563 0.490 0.909 0.614 CB 1.255 45 residues pruned to eliminate duplicates Z: 28 25.191 2.008 0.599 0.610 0.963 0.778 CB 1.412 28 residues pruned to eliminate duplicates Z: 47 24.062 1.920 0.582 0.487 0.913 0.674 CB 1.296 47 residues pruned to eliminate duplicates Z: 46 24.095 1.907 0.601 0.503 0.911 0.600 CB 1.287 46 residues pruned to eliminate duplicates Z: 52 22.973 1.847 0.537 0.524 0.922 0.549 CB 1.201 52 residues pruned to eliminate duplicates Z: 46 21.983 1.919 0.571 0.469 0.867 0.644 CB 1.294 46 residues pruned to eliminate duplicates Z: 38 24.565 1.880 0.597 0.588 0.973 0.730 CB 1.270 38 residues pruned to eliminate duplicates Z: 41 16.930 1.792 0.546 0.442 0.850 0.575 CB 1.207 41 residues pruned to eliminate duplicates Z: 37 22.599 1.963 0.520 0.545 0.917 0.667 CB 1.317 37 residues pruned to eliminate duplicates Z: 29 24.059 1.960 0.749 0.585 0.929 0.607 CB 1.317 29 residues pruned to eliminate duplicates Z: 37 23.275 1.910 0.695 0.537 0.944 0.556 CB 1.223 37 residues pruned to eliminate duplicates Z: 30 25.653 1.986 0.708 0.576 0.931 0.586 CB 1.401 30 residues pruned to eliminate duplicates Z: 52 29.282 1.910 0.555 0.567 0.922 0.588 CB 1.403 52 residues pruned to eliminate duplicates Z: 47 22.926 1.913 0.580 0.464 0.891 0.674 CB 1.302 47 residues pruned to eliminate duplicates Z: 44 23.683 1.919 0.576 0.509 0.977 0.605 CB 1.212 44 residues pruned to eliminate duplicates Z: 42 21.989 1.910 0.639 0.492 0.854 0.537 CB 1.295 42 residues pruned to eliminate duplicates Z: 12 4.204 1.684 -0.014 0.264 0.818 0.364 N 1.220 12 residues pruned to eliminate duplicates Z: 9 5.930 1.935 -0.128 0.399 0.875 0.500 N 1.581 9 residues pruned to eliminate duplicates Z: 10 5.581 1.876 -0.058 0.349 0.889 0.444 N 1.395 10 residues pruned to eliminate duplicates Z: 16 6.618 1.622 0.351 0.261 0.867 0.333 N 1.181 16 residues pruned to eliminate duplicates Z: 61 26.424 1.898 0.588 0.468 0.900 0.450 CB 1.299 61 residues pruned to eliminate duplicates Z: 43 19.725 1.907 0.553 0.440 0.857 0.571 CB 1.275 43 residues pruned to eliminate duplicates Z: 8 9.105 1.934 0.268 0.569 0.857 0.571 N 1.531 8 residues pruned to eliminate duplicates Z: 8 7.537 1.921 0.284 0.536 0.714 0.571 N 1.561 8 residues pruned to eliminate duplicates Z: 30 16.140 1.772 0.486 0.532 0.862 0.586 CB 1.280 34 residues pruned to eliminate duplicates Z: 7 6.656 1.721 0.606 0.203 1.000 0.500 O 1.397 7 residues pruned to eliminate duplicates Z: 15 16.252 1.818 0.583 0.679 1.000 0.786 CB 1.281 15 residues pruned to eliminate duplicates Z: 13 16.411 1.828 0.578 0.735 1.000 0.667 CB 1.330 13 residues pruned to eliminate duplicates Z: 16 17.188 1.837 0.527 0.733 1.000 0.533 CB 1.283 16 residues pruned to eliminate duplicates Z: 30 14.765 1.690 0.677 0.497 0.897 0.690 CB 1.082 22 residues pruned to eliminate duplicates Z: 11 14.387 1.855 0.451 0.830 0.900 0.500 CB 1.412 11 residues pruned to eliminate duplicates Z: 15 14.732 1.811 0.679 0.677 0.929 0.500 CB 1.185 15 residues pruned to eliminate duplicates Z: 26 19.977 1.762 0.764 0.649 0.920 0.760 CB 1.216 31 residues pruned to eliminate duplicates Z: 10 12.184 1.788 0.669 0.882 0.889 0.667 CB 1.108 10 residues pruned to eliminate duplicates Z: 14 13.289 1.813 0.893 0.698 0.923 0.231 CB 0.971 14 residues pruned to eliminate duplicates Z: 24 14.068 1.734 0.683 0.587 0.957 0.609 CB 0.967 24 residues pruned to eliminate duplicates Z: 24 18.339 1.779 0.853 0.626 0.957 0.522 CB 1.078 24 residues pruned to eliminate duplicates Z: 20 16.378 1.734 0.842 0.688 0.947 0.526 CB 1.045 20 residues pruned to eliminate duplicates Z: 26 17.553 1.772 0.717 0.615 0.920 0.560 CB 1.124 26 residues pruned to eliminate duplicates Z: 24 18.248 1.750 0.764 0.648 0.957 0.522 CB 1.122 24 residues pruned to eliminate duplicates Z: 12 10.996 1.739 0.936 0.587 0.909 0.636 CB 0.997 14 residues pruned to eliminate duplicates Z: 17 15.597 1.731 0.687 0.728 0.938 0.625 CB 1.160 17 residues pruned to eliminate duplicates Z: 10 8.412 1.684 0.448 0.684 0.889 0.778 CB 1.092 9 residues pruned to eliminate duplicates Z: 11 6.975 1.534 0.802 0.752 0.900 0.800 CB 0.708 11 residues pruned to eliminate duplicates Z: 59 26.619 1.845 0.671 0.528 0.931 0.483 CB 1.185 59 residues pruned to eliminate duplicates Z: 7 7.761 1.767 0.606 0.804 0.667 0.667 CB 1.284 7 residues pruned to eliminate duplicates Z: 10 5.650 1.583 0.263 0.497 0.778 0.444 CA 1.214 Z: 9 6.372 1.537 0.461 0.790 0.875 0.750 CB 0.889 9 residues pruned to eliminate duplicates Z: 12 6.245 1.562 0.281 0.862 0.909 0.909 CB 0.760 9 residues pruned to eliminate duplicates Z: 12 7.000 1.545 0.420 0.791 0.818 0.545 CB 0.911 14 residues pruned to eliminate duplicates Z: 13 10.549 1.597 0.505 0.863 0.917 0.917 CB 1.014 11 residues pruned to eliminate duplicates Z: 8 7.462 1.675 0.364 0.864 1.000 1.000 CB 0.905 8 residues pruned to eliminate duplicates Z: 28 15.215 1.746 0.464 0.545 0.963 0.778 CB 1.139 41 residues pruned to eliminate duplicates Z: 8 6.870 1.589 0.742 0.580 0.857 0.429 CB 1.013 6 1.748 1.028 0.501 0.376 0.800 0.600 O 0.723 ? Z: 6 6.736 1.448 1.097 0.403 1.000 0.400 CA 1.099 Z: 16 12.679 1.808 0.624 0.523 0.800 0.667 CB 1.362 22 residues pruned to eliminate duplicates Z: 19 13.057 1.795 0.391 0.496 0.944 0.500 CB 1.311 8 residues pruned to eliminate duplicates Z: 6 2.642 1.460 0.688 0.415 0.800 0.000 CB 0.655 6 residues pruned to eliminate duplicates Z: 19 16.433 1.862 0.603 0.664 1.000 0.778 CB 1.115 38 residues pruned to eliminate duplicates Z: 8 4.937 1.760 0.379 0.704 0.857 0.714 CB 0.745 8 residues pruned to eliminate duplicates Z: 20 12.553 1.840 0.409 0.530 0.947 0.737 CB 1.138 20 residues pruned to eliminate duplicates Z: 21 16.927 1.829 0.704 0.631 1.000 0.750 CB 1.074 20 residues pruned to eliminate duplicates Z: 7 7.322 1.790 0.895 0.835 0.833 0.667 CB 0.792 7 residues pruned to eliminate duplicates Z: 11 10.715 1.763 0.577 0.711 1.000 0.700 CB 1.006 11 residues pruned to eliminate duplicates Z: 26 14.264 1.757 0.654 0.599 0.840 0.480 CB 1.063 26 residues pruned to eliminate duplicates Z: 21 15.990 1.823 0.613 0.610 0.950 0.550 CB 1.153 21 residues pruned to eliminate duplicates Z: 19 14.827 1.893 0.733 0.627 0.889 0.667 CB 1.063 19 residues pruned to eliminate duplicates Z: 21 14.459 1.820 0.624 0.566 0.900 0.500 CB 1.140 21 residues pruned to eliminate duplicates Z: 21 18.950 1.850 0.630 0.733 0.950 0.550 CB 1.200 21 residues pruned to eliminate duplicates Z: 19 16.099 1.852 0.652 0.758 0.889 0.667 CB 1.109 19 residues pruned to eliminate duplicates Z: 25 10.006 1.770 0.420 0.391 0.875 0.333 CB 1.043 42 residues pruned to eliminate duplicates Z: 24 12.481 1.749 0.485 0.633 0.870 0.609 CB 1.017 Z: 18 15.537 1.821 0.441 0.820 0.941 0.882 CB 1.156 20 residues pruned to eliminate duplicates Z: 16 19.552 1.861 0.599 0.892 1.000 0.867 CB 1.219 16 residues pruned to eliminate duplicates Z: 17 20.822 1.866 0.701 0.906 1.000 0.875 CB 1.166 16 residues pruned to eliminate duplicates Z: 16 21.456 1.857 0.697 0.890 1.000 0.733 CB 1.264 16 residues pruned to eliminate duplicates Z: 15 22.792 1.848 0.745 0.909 1.000 0.643 CB 1.341 16 residues pruned to eliminate duplicates Z: 16 23.859 1.850 0.834 0.880 1.000 0.667 CB 1.316 15 residues pruned to eliminate duplicates Z: 17 23.235 1.863 0.690 0.904 1.000 0.812 CB 1.314 23 residues pruned to eliminate duplicates Z: 16 20.462 1.849 0.666 0.887 1.000 0.667 CB 1.237 16 residues pruned to eliminate duplicates Z: 24 14.990 1.729 0.745 0.607 0.870 0.478 CB 1.076 24 residues pruned to eliminate duplicates Z: 19 21.122 1.883 0.871 0.778 0.889 0.556 CB 1.244 19 residues pruned to eliminate duplicates Z: 19 16.890 1.760 0.846 0.777 0.889 0.444 CB 1.080 19 residues pruned to eliminate duplicates Z: 24 16.073 1.732 0.805 0.614 0.826 0.348 CB 1.165 19 residues pruned to eliminate duplicates Z: 16 23.277 1.885 0.747 0.924 1.000 0.800 CB 1.282 21 residues pruned to eliminate duplicates Z: 15 24.036 1.882 0.907 0.927 1.000 0.929 CB 1.254 16 residues pruned to eliminate duplicates Z: 17 23.182 1.871 0.744 0.906 1.000 0.812 CB 1.263 16 residues pruned to eliminate duplicates Z: 16 21.984 1.874 0.754 0.929 1.000 0.867 CB 1.209 16 residues pruned to eliminate duplicates 156 residues left after pruning, divided into chains as follows: A: 9 B: 87 C: 43 D: 17 CC for partial structure against native data = 35.85 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 3 used as input for final density modification = 0.300, Contrast = 0.417, Connect. = 0.685 for dens.mod. cycle 1 = 0.300, Contrast = 0.484, Connect. = 0.709 for dens.mod. cycle 2 = 0.300, Contrast = 0.563, Connect. = 0.742 for dens.mod. cycle 3 = 0.300, Contrast = 0.572, Connect. = 0.744 for dens.mod. cycle 4 = 0.300, Contrast = 0.581, Connect. = 0.746 for dens.mod. cycle 5 = 0.300, Contrast = 0.584, Connect. = 0.747 for dens.mod. cycle 6 TimeTaking 31.12