null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 14:35:16 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: ./2pn1-2.0-parrot-hancs/2pn1-2.0-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./2pn1-2.0-parrot-hancs/2pn1-2.0-parrot-hancs.ins Phases from ./2pn1-2.0-parrot-hancs/2pn1-2.0-parrot-hancs.phi Native data from ./2pn1-2.0-parrot-hancs/2pn1-2.0-parrot-hancs.hkl Listing output to ./2pn1-2.0-parrot-hancs/2pn1-2.0-parrot-hancs.lst Phases output to ./2pn1-2.0-parrot-hancs/2pn1-2.0-parrot-hancs.phs Poly-Ala trace output to ./2pn1-2.0-parrot-hancs/2pn1-2.0-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: C 1 2 1 Allowed origin shift code: 3 23353 Reflections read from file ./2pn1-2.0-parrot-hancs/2pn1-2.0-parrot-hancs.phi 23353 Reflections read from file ./2pn1-2.0-parrot-hancs/2pn1-2.0-parrot-hancs.hkl 23353 Unique data, highest resolution = 2.000 Angstroms Anisotropic scaling: intensities multiplied by -0.000028h^2 +0.000023k^2 -0.000055l^2 +0.000000kl -0.000183hl +0.000000hk 411 Reflections with d > 2.200 and 0 in range 2.200 > d > 2.000 added Density sharpening factor set to 0.75 Fourier grid = 256 x 128 x 58 0.000 <= z <= 0.500 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.665 = 0.300, Contrast = 0.310, Connect. = 0.711 for dens.mod. cycle 1 = 0.300, Contrast = 0.365, Connect. = 0.703 for dens.mod. cycle 2 = 0.300, Contrast = 0.453, Connect. = 0.740 for dens.mod. cycle 3 = 0.300, Contrast = 0.492, Connect. = 0.753 for dens.mod. cycle 4 = 0.300, Contrast = 0.519, Connect. = 0.762 for dens.mod. cycle 5 = 0.300, Contrast = 0.538, Connect. = 0.768 for dens.mod. cycle 6 = 0.300, Contrast = 0.552, Connect. = 0.772 for dens.mod. cycle 7 = 0.300, Contrast = 0.564, Connect. = 0.775 for dens.mod. cycle 8 = 0.300, Contrast = 0.572, Connect. = 0.778 for dens.mod. cycle 9 = 0.300, Contrast = 0.579, Connect. = 0.779 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2057 peaks > 0.5 sigma used to seed fragment search Space for about 391 unique residues taking solvent into account 335 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 17.802 1.826 1.184 0.909 0.909 0.455 CB 1.050 B: 13 15.694 1.752 1.039 0.770 0.917 0.417 CB 1.089 12 residues pruned to eliminate duplicates C: 7 3.102 1.562 0.632 0.372 0.667 0.667 N 0.855 D: 6 3.567 1.666 0.468 0.399 0.800 0.400 CB 0.907 E: 13 9.262 1.770 0.278 0.432 0.917 0.583 CB 1.385 F: 11 10.088 1.882 0.445 0.514 0.900 0.700 CB 1.285 10 residues pruned to eliminate duplicates G: 9 9.522 1.678 0.753 0.784 1.000 0.750 CA 0.892 H: 13 18.318 1.737 0.639 0.891 0.917 0.500 CB 1.457 I: 11 8.903 1.645 0.532 0.474 0.900 0.700 CA 1.274 J: 6 11.211 1.913 0.666 0.842 0.800 0.800 CA 1.466 K: 7 11.728 1.755 0.656 0.847 1.000 0.833 CB 1.224 L: 8 11.020 1.774 0.573 0.914 1.000 0.857 CA 1.055 9 residues pruned to eliminate duplicates M: 8 7.728 1.813 0.379 0.668 0.857 0.714 CB 1.167 6 residues pruned to eliminate duplicates N: 9 9.546 1.615 0.848 0.615 0.875 0.750 CA 1.160 O: 8 8.360 1.709 0.477 0.835 0.857 0.429 CA 1.094 6 residues pruned to eliminate duplicates P: 10 12.777 1.738 0.683 0.814 0.889 0.889 CB 1.246 7 residues pruned to eliminate duplicates Q: 6 6.880 1.756 0.574 0.852 1.000 1.000 CB 0.823 R: 7 7.485 1.519 0.905 0.784 0.667 0.500 CA 1.233 7 residues pruned to eliminate duplicates S: 8 8.638 1.882 0.553 0.612 0.857 0.571 CA 1.172 9 residues pruned to eliminate duplicates T: 11 5.509 1.514 0.227 0.350 0.900 0.300 CB 1.225 8 residues pruned to eliminate duplicates U: 12 9.289 1.814 0.547 0.423 0.909 0.545 CB 1.189 12 residues pruned to eliminate duplicates V: 13 14.329 1.726 0.767 0.874 1.000 0.667 CB 0.986 13 residues pruned to eliminate duplicates W: 11 13.182 1.887 1.080 0.891 1.000 0.500 CB 0.764 11 residues pruned to eliminate duplicates X: 14 10.938 1.840 0.518 0.554 0.846 0.692 CA 1.218 6 residues pruned to eliminate duplicates Y: 10 5.032 1.711 0.449 0.757 0.778 0.444 CB 0.692 6 residues pruned to eliminate duplicates Z: 8 10.178 1.467 1.156 0.671 0.857 0.714 CA 1.213 9 residues pruned to eliminate duplicates Z: 8 7.149 1.687 0.567 0.866 0.857 0.714 CA 0.873 Z: 15 11.433 1.676 0.612 0.643 0.857 0.429 CB 1.155 19 residues pruned to eliminate duplicates Z: 10 14.005 1.572 0.944 0.793 1.000 0.556 CA 1.182 10 residues pruned to eliminate duplicates Z: 19 11.874 1.714 0.776 0.394 0.889 0.556 CB 1.156 Z: 12 12.707 1.784 0.725 0.820 0.909 0.818 CB 1.038 13 residues pruned to eliminate duplicates Z: 11 10.323 1.613 0.662 0.836 0.900 0.500 CA 1.013 8 residues pruned to eliminate duplicates Z: 8 8.107 1.770 0.641 0.782 0.857 0.857 CB 0.960 8 residues pruned to eliminate duplicates Z: 16 12.107 1.562 0.713 0.836 0.800 0.533 CA 1.093 8 residues pruned to eliminate duplicates 6 1.926 1.538 0.395 0.295 0.800 0.600 CB 0.631 ? Z: 23 9.257 1.680 0.481 0.380 0.864 0.455 CB 1.045 21 residues pruned to eliminate duplicates 6 1.931 1.475 0.164 0.369 0.600 0.400 CB 0.965 ? Z: 10 14.683 1.978 0.753 0.885 1.000 0.778 CB 1.020 10 residues pruned to eliminate duplicates Z: 9 5.451 1.831 0.347 0.378 0.875 0.625 CB 1.018 Z: 9 11.673 1.629 0.635 0.701 1.000 0.750 CB 1.291 8 residues pruned to eliminate duplicates Z: 15 15.941 1.735 0.759 0.786 0.786 0.357 CB 1.382 13 residues pruned to eliminate duplicates Z: 11 15.711 1.665 1.002 0.848 1.000 0.600 CB 1.106 10 residues pruned to eliminate duplicates Z: 12 7.091 1.483 0.208 0.836 1.000 0.727 CB 0.894 12 residues pruned to eliminate duplicates Z: 8 9.293 1.521 0.944 0.596 0.857 0.714 C 1.264 8 residues pruned to eliminate duplicates Z: 7 5.735 1.531 0.693 0.859 1.000 0.833 CB 0.665 7 residues pruned to eliminate duplicates Z: 7 4.923 1.662 0.484 0.694 1.000 0.667 CB 0.682 7 residues pruned to eliminate duplicates Z: 6 2.816 1.726 0.167 0.736 0.800 0.800 CB 0.632 6 residues pruned to eliminate duplicates Z: 9 4.444 1.483 0.377 0.677 0.750 0.625 CB 0.872 4 residues pruned to eliminate duplicates Z: 14 13.530 1.588 0.702 0.807 0.846 0.615 CB 1.256 15 residues pruned to eliminate duplicates Z: 8 9.524 1.659 0.820 0.814 0.857 0.857 CB 1.059 8 residues pruned to eliminate duplicates Z: 9 7.056 1.638 0.239 0.841 0.875 0.875 CA 1.048 9 residues pruned to eliminate duplicates Z: 13 10.076 1.683 0.673 0.816 0.750 0.583 CB 1.047 13 residues pruned to eliminate duplicates Z: 7 4.042 1.614 0.611 0.525 0.833 0.500 CB 0.743 4 residues pruned to eliminate duplicates Z: 7 3.284 1.554 0.536 0.278 0.667 0.500 N 1.083 Z: 8 4.673 1.690 0.873 0.371 0.714 0.571 CB 0.897 8 residues pruned to eliminate duplicates Z: 6 2.863 1.384 0.017 0.678 1.000 0.800 CB 0.772 Z: 7 10.777 1.820 0.333 0.879 1.000 1.000 CB 1.315 7 residues pruned to eliminate duplicates Z: 8 10.280 1.679 0.336 0.876 1.000 0.857 CA 1.259 8 residues pruned to eliminate duplicates Z: 9 3.939 1.666 0.243 0.830 1.000 0.500 CB 0.506 5 residues pruned to eliminate duplicates Z: 10 9.019 1.653 0.535 0.893 1.000 0.778 CA 0.851 10 residues pruned to eliminate duplicates Z: 9 5.217 1.560 0.245 0.607 0.875 0.875 CB 0.980 9 residues pruned to eliminate duplicates Z: 10 8.700 1.751 0.467 0.534 0.889 0.889 CB 1.229 9 residues pruned to eliminate duplicates Z: 9 11.003 1.664 0.504 0.814 1.000 0.875 CA 1.183 9 residues pruned to eliminate duplicates Z: 6 8.996 1.709 0.722 0.759 1.000 1.000 CA 1.085 6 residues pruned to eliminate duplicates Z: 6 3.026 1.408 0.339 0.487 0.800 0.600 CB 0.909 Z: 13 14.747 1.636 0.585 0.850 0.917 0.667 O 1.326 13 residues pruned to eliminate duplicates Z: 10 10.334 1.642 0.398 0.848 1.000 0.778 CA 1.113 10 residues pruned to eliminate duplicates Z: 14 13.270 1.687 0.435 0.805 1.000 0.846 CB 1.165 14 residues pruned to eliminate duplicates Z: 9 11.282 1.689 0.949 0.867 0.875 0.625 CA 1.013 6 residues pruned to eliminate duplicates Z: 9 7.649 1.653 0.461 0.731 0.875 0.500 CB 1.039 9 residues pruned to eliminate duplicates Z: 14 5.467 1.550 0.016 0.499 0.923 0.692 CB 1.045 10 residues pruned to eliminate duplicates Z: 12 5.021 1.563 0.430 0.515 0.909 0.727 CB 0.734 Z: 6 2.597 1.501 0.073 0.350 0.800 0.600 CB 1.060 Z: 15 11.219 1.624 0.449 0.860 0.857 0.429 CA 1.093 15 residues pruned to eliminate duplicates Z: 7 4.069 1.755 0.529 0.459 0.833 0.667 CB 0.775 7 residues pruned to eliminate duplicates Z: 8 9.407 1.658 0.772 0.787 0.857 0.571 CB 1.098 8 residues pruned to eliminate duplicates Z: 13 6.304 1.848 0.321 0.271 0.750 0.333 N 1.289 13 residues pruned to eliminate duplicates 7 1.527 1.073 0.010 0.425 1.000 0.500 N 0.622 ? Z: 21 11.203 1.719 0.544 0.452 0.800 0.650 CB 1.239 23 residues pruned to eliminate duplicates Z: 7 3.134 1.641 0.422 0.257 0.667 0.500 CA 1.087 Z: 7 4.171 1.637 0.533 0.225 0.833 0.667 C 1.123 Z: 23 12.740 1.583 0.380 0.580 0.909 0.500 O 1.267 18 residues pruned to eliminate duplicates Z: 6 4.142 1.449 0.307 0.489 0.800 0.600 CA 1.237 Z: 8 9.315 1.558 0.562 0.743 1.000 0.714 CA 1.163 8 residues pruned to eliminate duplicates Z: 7 9.448 1.674 0.761 0.706 0.833 0.667 CA 1.301 7 residues pruned to eliminate duplicates Z: 7 2.099 1.205 0.358 0.300 0.667 0.333 C 0.981 Z: 10 4.014 1.556 0.456 0.365 0.778 0.222 N 0.878 10 residues pruned to eliminate duplicates Z: 11 9.303 1.642 0.615 0.647 0.900 0.700 CB 1.075 15 residues pruned to eliminate duplicates Z: 6 4.615 1.335 0.778 0.508 1.000 0.600 N 0.863 Z: 8 7.753 1.747 0.536 0.746 0.857 0.571 CA 1.023 9 residues pruned to eliminate duplicates Z: 7 6.426 1.449 0.363 0.708 1.000 0.667 CB 1.100 7 residues pruned to eliminate duplicates Z: 7 8.853 1.585 0.533 0.874 1.000 0.833 CA 1.082 Z: 8 4.693 1.634 0.010 0.705 1.000 0.571 CB 0.892 8 residues pruned to eliminate duplicates Z: 7 4.620 1.513 0.701 0.525 0.833 0.667 CA 0.858 7 residues pruned to eliminate duplicates Z: 7 3.064 1.630 0.223 0.354 0.667 0.333 CA 1.101 7 residues pruned to eliminate duplicates Z: 6 2.036 1.469 0.258 0.100 0.800 0.600 N 1.027 Z: 6 6.577 1.712 0.341 0.713 1.000 0.800 CB 1.056 6 residues pruned to eliminate duplicates Z: 31 11.919 1.652 0.508 0.456 0.800 0.467 CA 1.142 18 residues pruned to eliminate duplicates Z: 6 3.258 1.493 0.543 0.292 0.800 0.800 N 0.998 Z: 9 10.059 1.701 0.862 0.819 0.875 0.375 CA 0.973 15 residues pruned to eliminate duplicates Z: 7 3.510 1.358 0.426 0.658 0.833 0.500 CA 0.766 7 residues pruned to eliminate duplicates Z: 7 4.349 1.319 0.439 0.453 1.000 0.500 CA 0.982 Z: 7 6.803 1.786 0.601 0.507 0.833 0.500 CB 1.157 7 residues pruned to eliminate duplicates Z: 16 7.332 1.563 0.482 0.406 0.867 0.600 CB 1.041 16 residues pruned to eliminate duplicates Z: 6 3.589 1.412 0.480 0.799 1.000 1.000 CA 0.591 6 residues pruned to eliminate duplicates Z: 11 13.363 1.883 0.788 0.645 0.800 0.500 CB 1.371 13 residues pruned to eliminate duplicates Z: 8 3.425 1.620 0.326 0.514 0.714 0.429 CB 0.832 8 residues pruned to eliminate duplicates 194 residues left after pruning, divided into chains as follows: A: 8 B: 12 C: 9 D: 11 E: 19 F: 11 G: 20 H: 9 I: 20 J: 11 K: 25 L: 39 CC for partial structure against native data = 27.84 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.451, Connect. = 0.724 for dens.mod. cycle 1 = 0.300, Contrast = 0.528, Connect. = 0.750 for dens.mod. cycle 2 = 0.300, Contrast = 0.628, Connect. = 0.781 for dens.mod. cycle 3 = 0.300, Contrast = 0.638, Connect. = 0.784 for dens.mod. cycle 4 = 0.300, Contrast = 0.651, Connect. = 0.787 for dens.mod. cycle 5 = 0.300, Contrast = 0.658, Connect. = 0.790 for dens.mod. cycle 6 = 0.300, Contrast = 0.665, Connect. = 0.792 for dens.mod. cycle 7 = 0.300, Contrast = 0.670, Connect. = 0.795 for dens.mod. cycle 8 = 0.300, Contrast = 0.673, Connect. = 0.796 for dens.mod. cycle 9 = 0.300, Contrast = 0.674, Connect. = 0.797 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1901 peaks > 0.5 sigma used to seed fragment search Space for about 391 unique residues taking solvent into account 343 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 18.333 1.949 0.364 0.858 1.000 0.929 CA 1.357 B: 12 15.499 2.036 0.675 0.853 1.000 0.818 CA 1.013 C: 13 12.784 2.120 0.858 0.247 0.833 0.583 CB 1.506 D: 13 29.391 2.223 0.742 0.902 1.000 0.750 CA 1.562 15 residues pruned to eliminate duplicates E: 14 12.013 2.131 0.382 0.343 0.923 0.462 CB 1.454 F: 11 21.877 2.053 0.837 0.912 1.000 0.800 CB 1.299 G: 14 25.975 2.092 0.810 0.834 1.000 0.615 CB 1.427 13 residues pruned to eliminate duplicates H: 13 31.539 2.190 1.027 0.913 1.000 0.333 CA 1.452 14 residues pruned to eliminate duplicates I: 19 26.241 2.047 0.607 0.836 1.000 0.611 CB 1.408 J: 27 27.905 2.107 0.716 0.561 0.923 0.538 CB 1.546 11 residues pruned to eliminate duplicates K: 13 28.419 2.183 0.806 0.920 1.000 0.500 CA 1.465 13 residues pruned to eliminate duplicates L: 16 25.260 2.117 0.606 0.816 0.933 0.600 CA 1.563 M: 13 21.211 2.207 0.676 0.466 1.000 0.583 CB 1.713 14 residues pruned to eliminate duplicates N: 28 24.143 2.106 0.579 0.522 0.926 0.370 CB 1.477 28 residues pruned to eliminate duplicates O: 10 9.451 1.830 0.638 0.557 0.778 0.556 CB 1.279 P: 19 22.511 2.058 0.504 0.839 0.889 0.833 CB 1.441 19 residues pruned to eliminate duplicates Q: 14 29.624 2.130 0.962 0.876 1.000 0.846 CA 1.429 13 residues pruned to eliminate duplicates R: 13 22.397 2.171 0.543 0.879 1.000 0.833 CA 1.400 13 residues pruned to eliminate duplicates S: 17 29.698 1.993 0.913 0.837 0.938 0.562 CA 1.554 16 residues pruned to eliminate duplicates T: 8 13.916 1.933 0.750 0.888 1.000 1.000 CA 1.120 8 residues pruned to eliminate duplicates U: 13 31.729 2.185 0.955 0.922 1.000 0.583 CA 1.508 14 residues pruned to eliminate duplicates V: 22 13.426 1.839 0.254 0.740 0.857 0.619 CB 1.195 16 residues pruned to eliminate duplicates W: 16 23.143 2.048 0.796 0.829 0.867 0.400 CA 1.411 16 residues pruned to eliminate duplicates X: 14 29.240 2.093 0.703 0.892 1.000 0.769 CA 1.634 14 residues pruned to eliminate duplicates Y: 6 6.065 1.929 0.641 0.553 0.600 0.600 N 1.356 6 residues pruned to eliminate duplicates Z: 10 22.186 2.147 0.945 0.822 0.889 0.556 CA 1.507 10 residues pruned to eliminate duplicates Z: 16 23.912 2.017 0.795 0.839 0.867 0.533 CA 1.469 16 residues pruned to eliminate duplicates Z: 60 38.754 2.053 0.747 0.614 0.932 0.610 CB 1.354 33 residues pruned to eliminate duplicates Z: 16 23.039 2.042 0.672 0.846 0.867 0.667 CA 1.493 16 residues pruned to eliminate duplicates Z: 30 24.955 2.082 0.608 0.492 0.966 0.414 CB 1.446 28 residues pruned to eliminate duplicates Z: 14 25.941 2.081 0.894 0.900 1.000 0.692 CA 1.304 14 residues pruned to eliminate duplicates Z: 13 20.313 1.956 0.893 0.756 0.917 0.500 CA 1.376 13 residues pruned to eliminate duplicates Z: 14 21.963 1.915 0.810 0.899 1.000 0.692 CA 1.257 12 residues pruned to eliminate duplicates Z: 19 16.130 1.930 0.286 0.844 0.944 0.667 CA 1.207 19 residues pruned to eliminate duplicates Z: 51 29.893 2.014 0.723 0.387 0.980 0.660 CB 1.401 30 residues pruned to eliminate duplicates Z: 11 18.476 1.984 0.879 0.857 0.900 0.700 CA 1.282 11 residues pruned to eliminate duplicates Z: 84 49.534 2.054 0.817 0.569 0.964 0.651 CB 1.414 66 residues pruned to eliminate duplicates Z: 14 13.705 1.883 0.514 0.835 0.923 0.769 CA 1.082 14 residues pruned to eliminate duplicates Z: 9 19.801 2.034 1.017 0.793 1.000 0.750 CA 1.319 Z: 12 18.514 1.776 1.137 0.824 0.909 0.818 CA 1.222 12 residues pruned to eliminate duplicates Z: 14 22.727 2.090 0.643 0.889 1.000 0.846 CA 1.321 13 residues pruned to eliminate duplicates Z: 9 5.835 1.642 0.505 0.335 0.750 0.375 CA 1.333 9 residues pruned to eliminate duplicates Z: 14 25.333 2.245 0.735 0.820 0.923 0.538 CB 1.481 15 residues pruned to eliminate duplicates Z: 21 18.367 1.872 0.497 0.806 0.900 0.650 CA 1.248 21 residues pruned to eliminate duplicates Z: 14 17.913 2.239 0.367 0.791 0.846 0.615 CB 1.486 14 residues pruned to eliminate duplicates Z: 16 29.497 2.103 0.991 0.841 0.867 0.667 CA 1.565 16 residues pruned to eliminate duplicates Z: 10 23.020 2.075 0.868 0.857 1.000 0.889 CA 1.460 10 residues pruned to eliminate duplicates Z: 8 9.884 2.210 0.062 0.837 0.857 0.571 CB 1.390 Z: 6 3.380 1.517 0.259 0.626 0.800 0.400 CA 0.878 6 residues pruned to eliminate duplicates Z: 15 20.586 2.120 0.460 0.744 0.929 0.571 CB 1.540 15 residues pruned to eliminate duplicates Z: 13 29.163 2.195 0.875 0.902 1.000 0.667 CA 1.459 13 residues pruned to eliminate duplicates Z: 11 28.131 2.033 1.295 0.879 1.000 0.700 CA 1.382 11 residues pruned to eliminate duplicates Z: 12 20.072 2.038 1.108 0.870 0.909 0.636 CA 1.131 12 residues pruned to eliminate duplicates Z: 66 47.382 2.111 0.723 0.623 0.908 0.569 CB 1.585 66 residues pruned to eliminate duplicates Z: 11 17.731 2.107 0.536 0.884 0.900 0.900 CA 1.391 11 residues pruned to eliminate duplicates Z: 13 24.255 2.012 0.970 0.871 1.000 0.750 CA 1.288 19 residues pruned to eliminate duplicates Z: 20 14.474 1.977 0.481 0.439 0.842 0.632 CB 1.434 20 residues pruned to eliminate duplicates Z: 9 10.694 2.100 0.464 0.809 0.875 0.875 CB 1.073 8 residues pruned to eliminate duplicates Z: 14 13.279 2.138 0.358 0.452 0.846 0.615 CA 1.575 14 residues pruned to eliminate duplicates Z: 15 18.581 1.888 0.578 0.859 1.000 0.857 CA 1.226 15 residues pruned to eliminate duplicates Z: 11 23.676 1.949 1.236 0.823 0.900 0.800 CA 1.442 11 residues pruned to eliminate duplicates Z: 10 11.205 2.150 0.506 0.454 0.778 0.444 CB 1.554 10 residues pruned to eliminate duplicates Z: 16 17.013 2.007 0.810 0.448 1.000 0.800 CB 1.276 16 residues pruned to eliminate duplicates Z: 10 20.048 2.072 0.677 0.861 1.000 0.889 CA 1.413 10 residues pruned to eliminate duplicates Z: 90 49.204 2.060 0.733 0.593 0.921 0.640 CB 1.450 86 residues pruned to eliminate duplicates Z: 12 24.799 2.108 0.839 0.929 1.000 0.909 CB 1.349 12 residues pruned to eliminate duplicates Z: 35 18.758 1.900 0.616 0.396 0.912 0.647 CB 1.282 35 residues pruned to eliminate duplicates Z: 11 16.549 1.972 1.036 0.843 0.800 0.600 CA 1.213 11 residues pruned to eliminate duplicates Z: 11 14.985 2.157 0.590 0.543 0.900 0.600 CB 1.472 11 residues pruned to eliminate duplicates Z: 13 21.934 1.980 0.806 0.868 1.000 0.500 CB 1.295 12 residues pruned to eliminate duplicates Z: 7 4.195 1.843 -0.013 0.436 0.667 0.500 O 1.509 Z: 14 13.115 1.891 0.841 0.451 0.846 0.538 CA 1.298 23 residues pruned to eliminate duplicates Z: 9 15.949 2.102 0.737 0.786 0.875 0.750 CA 1.373 9 residues pruned to eliminate duplicates Z: 13 12.184 1.840 0.749 0.590 0.833 0.750 CA 1.203 Z: 11 20.297 2.108 0.520 0.925 1.000 0.500 CB 1.406 11 residues pruned to eliminate duplicates Z: 15 21.788 2.091 0.592 0.870 0.857 0.643 CB 1.490 15 residues pruned to eliminate duplicates Z: 20 17.641 1.963 0.212 0.847 0.947 0.789 CB 1.333 20 residues pruned to eliminate duplicates Z: 11 11.745 2.108 0.245 0.918 1.000 1.000 CA 0.998 11 residues pruned to eliminate duplicates Z: 13 19.271 2.134 0.420 0.852 0.917 0.750 CB 1.482 13 residues pruned to eliminate duplicates Z: 27 19.982 1.932 0.700 0.424 0.923 0.615 CB 1.399 26 residues pruned to eliminate duplicates Z: 26 25.422 2.137 0.687 0.533 0.960 0.440 CB 1.422 27 residues pruned to eliminate duplicates Z: 12 24.097 2.080 0.885 0.905 1.000 0.818 CB 1.319 13 residues pruned to eliminate duplicates Z: 8 11.786 1.841 0.367 0.859 0.857 0.714 C 1.519 8 residues pruned to eliminate duplicates Z: 18 13.926 1.927 0.677 0.364 0.824 0.529 CB 1.469 18 residues pruned to eliminate duplicates Z: 13 15.187 1.927 0.449 0.881 1.000 0.667 CB 1.137 12 residues pruned to eliminate duplicates Z: 12 18.224 2.016 0.810 0.842 0.818 0.364 CB 1.371 12 residues pruned to eliminate duplicates Z: 7 3.152 1.745 -0.441 0.544 1.000 0.667 CB 1.265 Z: 16 26.256 2.115 0.594 0.840 1.000 0.800 CA 1.502 16 residues pruned to eliminate duplicates Z: 9 8.624 1.824 0.482 0.549 1.000 0.625 CB 1.075 11 residues pruned to eliminate duplicates Z: 12 25.774 2.093 1.155 0.877 1.000 0.636 CB 1.252 13 residues pruned to eliminate duplicates Z: 13 12.298 1.994 0.708 0.313 0.917 0.667 CB 1.399 13 residues pruned to eliminate duplicates Z: 75 52.650 2.096 0.824 0.643 0.919 0.541 CA 1.525 75 residues pruned to eliminate duplicates Z: 10 15.811 1.935 0.855 0.646 0.889 0.667 CB 1.441 8 residues pruned to eliminate duplicates Z: 25 19.326 2.030 0.726 0.438 0.833 0.667 CB 1.441 25 residues pruned to eliminate duplicates Z: 11 21.318 2.012 0.979 0.859 1.000 0.800 CA 1.246 11 residues pruned to eliminate duplicates Z: 9 5.176 1.750 0.079 0.488 0.875 0.625 CB 1.122 7 residues pruned to eliminate duplicates Z: 6 12.190 2.108 0.918 0.852 0.800 0.600 CA 1.247 6 residues pruned to eliminate duplicates Z: 14 17.897 1.925 0.838 0.565 0.923 0.846 CB 1.427 14 residues pruned to eliminate duplicates Z: 77 50.214 2.087 0.844 0.638 0.908 0.592 CA 1.449 77 residues pruned to eliminate duplicates Z: 14 11.751 2.000 0.464 0.431 0.846 0.615 CB 1.414 14 residues pruned to eliminate duplicates Z: 6 7.634 1.395 0.812 0.812 1.000 1.000 CA 1.030 Z: 10 21.615 2.038 1.040 0.890 0.889 0.889 CB 1.402 10 residues pruned to eliminate duplicates Z: 10 9.849 1.962 0.217 0.728 0.889 0.444 CA 1.259 10 residues pruned to eliminate duplicates Z: 35 27.920 2.069 0.846 0.553 0.912 0.559 CB 1.306 35 residues pruned to eliminate duplicates Z: 16 6.350 1.789 0.149 0.251 0.733 0.400 CB 1.447 25 residues pruned to eliminate duplicates Z: 10 12.426 1.894 0.611 0.702 1.000 0.889 CA 1.130 13 residues pruned to eliminate duplicates Z: 11 13.538 2.149 0.557 0.356 0.900 0.600 CB 1.661 11 residues pruned to eliminate duplicates Z: 9 6.808 1.581 0.502 0.628 0.875 0.375 CA 1.027 9 residues pruned to eliminate duplicates Z: 20 23.434 1.988 0.560 0.864 1.000 0.684 CB 1.271 20 residues pruned to eliminate duplicates Z: 6 10.219 1.889 0.166 0.826 1.000 1.000 CB 1.565 Z: 13 12.469 2.006 0.642 0.382 0.833 0.667 CB 1.487 13 residues pruned to eliminate duplicates Z: 14 14.391 1.885 0.360 0.856 1.000 0.769 CA 1.148 14 residues pruned to eliminate duplicates Z: 17 24.111 2.025 0.912 0.750 0.875 0.438 CA 1.424 17 residues pruned to eliminate duplicates Z: 8 5.016 1.643 0.456 0.688 0.571 0.429 CA 1.167 8 residues pruned to eliminate duplicates Z: 12 17.255 1.905 0.632 0.866 0.909 0.545 CB 1.348 12 residues pruned to eliminate duplicates Z: 9 12.273 1.965 0.374 0.733 1.000 0.500 CA 1.304 9 residues pruned to eliminate duplicates Z: 11 20.892 2.035 1.106 0.896 0.900 0.700 CB 1.227 11 residues pruned to eliminate duplicates Z: 27 20.597 1.943 0.723 0.424 0.923 0.577 CA 1.415 27 residues pruned to eliminate duplicates Z: 12 14.992 1.867 0.499 0.849 1.000 0.909 CA 1.198 12 residues pruned to eliminate duplicates Z: 38 27.130 1.994 0.720 0.430 1.000 0.622 CB 1.398 38 residues pruned to eliminate duplicates Z: 13 10.819 1.832 0.866 0.445 0.833 0.667 CB 1.161 8 residues pruned to eliminate duplicates Z: 16 11.994 1.812 0.446 0.463 0.867 0.533 CB 1.417 16 residues pruned to eliminate duplicates Z: 33 24.687 2.064 0.449 0.526 0.938 0.562 CA 1.517 33 residues pruned to eliminate duplicates Z: 8 4.185 1.662 0.836 0.275 0.714 0.571 CB 0.937 8 residues pruned to eliminate duplicates Z: 17 16.578 2.068 0.476 0.802 0.812 0.562 CB 1.284 17 residues pruned to eliminate duplicates Z: 11 13.593 1.927 0.677 0.578 0.900 0.800 CB 1.371 11 residues pruned to eliminate duplicates Z: 68 37.630 2.022 0.643 0.572 0.896 0.597 CB 1.441 68 residues pruned to eliminate duplicates Z: 6 8.296 1.507 0.669 0.811 1.000 1.000 CA 1.125 6 residues pruned to eliminate duplicates Z: 10 12.635 1.799 0.939 0.439 1.000 0.667 CA 1.286 10 residues pruned to eliminate duplicates Z: 35 25.154 2.100 0.458 0.600 0.912 0.559 CA 1.404 30 residues pruned to eliminate duplicates Z: 43 40.428 2.102 0.985 0.627 0.905 0.667 CA 1.467 43 residues pruned to eliminate duplicates Z: 13 10.539 1.728 0.618 0.484 0.917 0.667 CA 1.207 11 residues pruned to eliminate duplicates Z: 12 4.219 1.652 0.455 0.216 0.636 0.455 CA 1.162 12 residues pruned to eliminate duplicates Z: 19 19.450 1.972 0.520 0.859 0.889 0.611 CB 1.266 19 residues pruned to eliminate duplicates Z: 11 28.334 1.975 1.439 0.899 1.000 0.900 CA 1.329 11 residues pruned to eliminate duplicates Z: 12 9.468 1.905 0.377 0.339 0.909 0.636 CB 1.427 12 residues pruned to eliminate duplicates Z: 18 21.608 2.043 0.545 0.840 0.941 0.647 CB 1.316 18 residues pruned to eliminate duplicates Z: 27 24.114 2.168 0.554 0.604 0.885 0.577 CA 1.437 27 residues pruned to eliminate duplicates Z: 11 10.637 1.883 0.682 0.489 0.800 0.600 CA 1.343 11 residues pruned to eliminate duplicates Z: 11 9.087 1.855 0.446 0.384 0.900 0.700 CB 1.346 11 residues pruned to eliminate duplicates Z: 16 24.619 2.033 0.583 0.871 0.933 0.800 CA 1.543 16 residues pruned to eliminate duplicates Z: 19 24.678 2.050 0.663 0.826 0.944 0.500 CB 1.362 19 residues pruned to eliminate duplicates Z: 10 14.192 1.924 0.671 0.528 1.000 0.667 CB 1.432 10 residues pruned to eliminate duplicates Z: 20 25.168 2.031 0.449 0.859 1.000 0.789 CB 1.443 20 residues pruned to eliminate duplicates Z: 12 6.315 1.631 0.605 0.435 0.818 0.818 CB 0.951 12 residues pruned to eliminate duplicates Z: 13 30.430 2.232 0.957 0.834 1.000 0.833 CA 1.507 13 residues pruned to eliminate duplicates Z: 10 5.661 1.407 0.337 0.447 1.000 0.889 CB 1.060 Z: 6 8.291 2.033 0.151 0.717 1.000 0.800 N 1.302 Z: 6 7.661 1.787 0.192 0.761 1.000 0.800 CB 1.276 6 residues pruned to eliminate duplicates Z: 64 42.501 2.099 0.716 0.603 0.937 0.619 CB 1.440 64 residues pruned to eliminate duplicates Z: 10 5.445 1.549 0.492 0.557 0.889 0.667 CB 0.836 Z: 18 5.632 1.757 0.382 0.220 0.765 0.353 CB 1.022 18 residues pruned to eliminate duplicates Z: 9 20.859 2.031 1.009 0.853 1.000 1.000 CA 1.336 9 residues pruned to eliminate duplicates Z: 26 20.286 1.989 0.681 0.502 1.000 0.760 CB 1.211 26 residues pruned to eliminate duplicates Z: 39 33.034 1.979 0.853 0.621 0.921 0.763 CA 1.415 39 residues pruned to eliminate duplicates Z: 18 11.760 1.911 0.644 0.453 0.765 0.588 CB 1.246 12 residues pruned to eliminate duplicates Z: 13 17.036 2.097 0.646 0.462 0.917 0.583 CB 1.615 13 residues pruned to eliminate duplicates Z: 11 12.140 1.919 0.568 0.372 1.000 0.500 CA 1.464 11 residues pruned to eliminate duplicates Z: 8 5.729 1.639 0.290 0.746 1.000 1.000 CB 0.822 Z: 6 4.028 1.686 0.365 0.414 0.800 0.600 CA 1.070 6 residues pruned to eliminate duplicates Z: 12 13.445 2.018 0.440 0.886 1.000 0.909 CA 1.006 12 residues pruned to eliminate duplicates Z: 11 8.197 1.811 0.287 0.507 1.000 0.500 CB 1.104 11 residues pruned to eliminate duplicates Z: 8 4.189 1.706 0.075 0.400 0.714 0.571 O 1.343 15 residues pruned to eliminate duplicates Z: 36 29.530 1.966 0.749 0.597 0.971 0.629 CB 1.362 36 residues pruned to eliminate duplicates Z: 16 23.271 2.011 1.037 0.576 0.800 0.467 CA 1.705 16 residues pruned to eliminate duplicates Z: 34 18.516 1.923 0.692 0.362 0.848 0.515 CB 1.354 34 residues pruned to eliminate duplicates Z: 14 12.336 1.988 0.335 0.863 1.000 0.846 CA 0.945 14 residues pruned to eliminate duplicates Z: 95 46.693 1.997 0.716 0.604 0.915 0.628 CB 1.391 123 residues pruned to eliminate duplicates Z: 6 6.965 1.768 1.267 0.637 1.000 1.000 CB 0.683 Z: 6 6.728 1.425 0.716 0.744 1.000 0.800 CA 0.989 6 residues pruned to eliminate duplicates Z: 9 12.152 1.942 0.398 0.797 0.875 0.625 CA 1.394 9 residues pruned to eliminate duplicates Z: 17 29.200 2.016 1.096 0.823 0.875 0.562 CB 1.492 17 residues pruned to eliminate duplicates Z: 9 7.992 1.647 0.363 0.790 1.000 0.500 CB 0.976 9 residues pruned to eliminate duplicates Z: 10 14.477 2.264 0.544 0.307 1.000 0.556 CA 1.709 10 residues pruned to eliminate duplicates Z: 27 28.128 2.203 0.523 0.624 0.962 0.654 CA 1.521 27 residues pruned to eliminate duplicates Z: 8 7.394 1.874 0.067 0.482 1.000 0.429 CA 1.424 8 residues pruned to eliminate duplicates Z: 13 16.433 1.766 0.786 0.738 1.000 0.667 CA 1.215 13 residues pruned to eliminate duplicates Z: 11 11.965 1.920 0.664 0.547 0.900 0.700 CB 1.258 11 residues pruned to eliminate duplicates Z: 10 2.551 1.421 0.289 0.410 0.778 0.444 CB 0.656 Z: 8 14.477 2.138 0.560 0.860 0.857 0.571 CA 1.408 8 residues pruned to eliminate duplicates Z: 13 11.313 1.707 0.827 0.530 1.000 0.667 CB 1.017 13 residues pruned to eliminate duplicates Z: 12 25.608 2.195 0.781 0.875 1.000 0.545 CB 1.437 12 residues pruned to eliminate duplicates Z: 16 9.326 1.831 0.192 0.534 0.867 0.533 CB 1.231 Z: 16 14.369 1.792 0.943 0.402 0.867 0.533 CB 1.363 16 residues pruned to eliminate duplicates Z: 7 5.323 1.722 0.337 0.762 1.000 0.833 CA 0.748 7 residues pruned to eliminate duplicates Z: 10 12.762 1.780 0.626 0.812 1.000 0.889 CA 1.120 10 residues pruned to eliminate duplicates Z: 54 35.032 2.007 0.731 0.544 0.906 0.566 CA 1.465 54 residues pruned to eliminate duplicates Z: 11 19.054 1.834 0.689 0.920 1.000 1.000 CA 1.370 11 residues pruned to eliminate duplicates Z: 6 9.538 1.896 0.097 0.768 1.000 0.600 CB 1.617 6 residues pruned to eliminate duplicates 6 1.973 1.510 0.094 0.332 0.800 0.400 CB 0.802 ? Z: 19 15.412 1.969 0.601 0.547 0.889 0.611 CB 1.238 12 residues pruned to eliminate duplicates Z: 11 17.337 2.083 1.119 0.442 0.900 0.700 CA 1.466 11 residues pruned to eliminate duplicates Z: 6 5.884 1.698 -0.073 0.780 1.000 0.600 CB 1.305 Z: 18 6.727 1.778 0.259 0.290 0.882 0.294 CB 1.046 18 residues pruned to eliminate duplicates Z: 14 10.343 1.993 0.433 0.378 0.846 0.462 CA 1.352 14 residues pruned to eliminate duplicates Z: 10 24.870 2.036 0.996 0.843 1.000 0.667 CA 1.519 10 residues pruned to eliminate duplicates Z: 17 15.468 2.035 0.424 0.431 1.000 0.625 CB 1.434 17 residues pruned to eliminate duplicates Z: 13 11.159 1.872 0.286 0.820 0.833 0.750 CA 1.216 13 residues pruned to eliminate duplicates Z: 8 7.803 1.841 0.606 0.471 0.857 0.714 CB 1.198 8 residues pruned to eliminate duplicates Z: 8 4.224 1.651 0.635 0.526 0.714 0.429 CB 0.807 8 residues pruned to eliminate duplicates Z: 14 22.673 2.017 0.793 0.877 1.000 0.769 CA 1.262 14 residues pruned to eliminate duplicates Z: 11 16.422 1.986 0.534 0.890 1.000 0.900 CA 1.227 11 residues pruned to eliminate duplicates Z: 7 2.550 1.290 0.468 0.343 0.833 0.667 CB 0.782 Z: 7 6.542 1.755 -0.013 0.675 1.000 0.833 C 1.312 7 residues pruned to eliminate duplicates Z: 8 12.704 2.069 0.770 0.778 0.714 0.714 CB 1.437 8 residues pruned to eliminate duplicates Z: 8 5.224 1.642 0.641 0.290 0.857 0.286 CB 1.083 Z: 24 20.809 1.949 0.636 0.645 0.870 0.391 CB 1.367 24 residues pruned to eliminate duplicates Z: 17 5.412 1.459 0.608 0.264 0.750 0.438 CB 1.007 7 residues pruned to eliminate duplicates Z: 27 24.617 2.099 0.525 0.551 0.923 0.423 CB 1.554 27 residues pruned to eliminate duplicates Z: 17 28.220 2.069 0.733 0.786 0.938 0.375 CA 1.632 17 residues pruned to eliminate duplicates Z: 30 27.857 2.024 0.787 0.668 0.862 0.759 CA 1.421 30 residues pruned to eliminate duplicates Z: 7 5.388 1.585 0.596 0.288 1.000 0.500 CA 1.103 Z: 8 5.642 1.787 -0.064 0.597 0.857 0.714 CB 1.357 10 residues pruned to eliminate duplicates Z: 6 5.696 1.695 0.754 0.679 0.800 0.800 CA 0.909 6 residues pruned to eliminate duplicates Z: 102 50.008 2.077 0.627 0.603 0.921 0.634 CB 1.449 109 residues pruned to eliminate duplicates Z: 9 16.068 2.044 0.829 0.838 1.000 0.625 CA 1.136 9 residues pruned to eliminate duplicates Z: 30 18.622 1.874 0.623 0.489 0.897 0.552 CB 1.281 30 residues pruned to eliminate duplicates Z: 6 2.932 1.546 0.262 0.434 0.800 0.800 CB 0.900 Z: 13 5.998 1.665 0.470 0.322 0.750 0.250 CB 1.146 13 residues pruned to eliminate duplicates Z: 11 15.866 2.042 0.477 0.921 1.000 0.200 CB 1.170 11 residues pruned to eliminate duplicates Z: 19 20.990 1.919 0.557 0.799 1.000 0.722 CB 1.275 19 residues pruned to eliminate duplicates Z: 9 13.180 2.013 0.699 0.642 0.875 0.875 CA 1.363 9 residues pruned to eliminate duplicates Z: 16 25.661 2.134 0.951 0.695 0.933 0.533 CB 1.427 15 residues pruned to eliminate duplicates Z: 8 13.709 1.961 0.663 0.649 1.000 0.714 CA 1.384 8 residues pruned to eliminate duplicates Z: 7 12.915 2.191 0.289 0.871 1.000 1.000 CA 1.362 7 residues pruned to eliminate duplicates Z: 12 18.597 1.973 0.667 0.919 1.000 0.727 CA 1.201 12 residues pruned to eliminate duplicates Z: 13 13.251 2.106 0.268 0.449 0.917 0.500 CA 1.646 13 residues pruned to eliminate duplicates Z: 32 31.587 2.097 0.734 0.573 0.935 0.516 CB 1.555 32 residues pruned to eliminate duplicates Z: 37 25.050 2.042 0.513 0.571 0.889 0.333 CA 1.420 37 residues pruned to eliminate duplicates Z: 14 11.900 1.872 0.205 0.808 0.923 0.538 CB 1.212 14 residues pruned to eliminate duplicates Z: 7 5.789 1.715 0.963 0.312 1.000 0.667 CB 0.864 7 residues pruned to eliminate duplicates Z: 8 6.227 1.599 0.596 0.424 1.000 0.571 CB 0.998 15 residues pruned to eliminate duplicates Z: 10 4.501 1.532 0.272 0.371 0.778 0.333 CA 1.137 10 residues pruned to eliminate duplicates Z: 6 5.267 1.521 0.550 0.581 0.800 0.600 CA 1.156 Z: 12 4.573 1.383 0.480 0.344 0.909 0.364 CB 0.877 12 residues pruned to eliminate duplicates Z: 27 21.153 2.110 0.405 0.520 0.923 0.346 CB 1.485 27 residues pruned to eliminate duplicates Z: 21 12.176 1.843 0.679 0.536 0.850 0.650 CB 0.999 21 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 11 12.913 1.922 0.546 0.440 1.000 0.600 CB 1.462 10 residues pruned to eliminate duplicates Z: 14 25.238 2.127 0.736 0.863 1.000 0.615 CA 1.391 14 residues pruned to eliminate duplicates Z: 15 29.015 2.209 1.051 0.683 0.929 0.357 CB 1.558 15 residues pruned to eliminate duplicates Z: 15 25.219 2.211 0.713 0.670 1.000 0.786 CB 1.521 15 residues pruned to eliminate duplicates Z: 14 22.769 2.252 0.768 0.758 0.769 0.538 CB 1.639 14 residues pruned to eliminate duplicates Z: 15 27.783 2.223 0.695 0.746 1.000 0.643 CB 1.582 15 residues pruned to eliminate duplicates Z: 15 24.796 2.200 0.869 0.674 0.857 0.357 CB 1.601 15 residues pruned to eliminate duplicates Z: 15 29.610 2.215 0.938 0.769 0.929 0.500 CB 1.564 14 residues pruned to eliminate duplicates Z: 14 23.446 2.112 0.565 0.883 1.000 0.538 CA 1.423 14 residues pruned to eliminate duplicates Z: 15 27.475 2.263 0.743 0.732 0.929 0.429 CB 1.627 15 residues pruned to eliminate duplicates Z: 15 26.350 2.217 1.087 0.700 0.857 0.571 CB 1.480 15 residues pruned to eliminate duplicates Z: 12 11.774 2.109 0.450 0.353 0.909 0.455 CB 1.497 12 residues pruned to eliminate duplicates Z: 12 14.505 2.079 0.634 0.386 1.000 0.455 CB 1.452 12 residues pruned to eliminate duplicates Z: 14 12.568 2.023 0.529 0.419 0.923 0.462 CB 1.329 14 residues pruned to eliminate duplicates Z: 13 9.396 2.000 0.561 0.341 0.833 0.500 CB 1.239 13 residues pruned to eliminate duplicates Z: 16 10.280 1.912 0.453 0.296 0.867 0.533 CB 1.386 16 residues pruned to eliminate duplicates Z: 17 8.953 1.887 0.367 0.302 0.875 0.500 CB 1.237 17 residues pruned to eliminate duplicates Z: 43 23.929 1.965 0.784 0.358 0.881 0.548 CB 1.394 53 residues pruned to eliminate duplicates Z: 16 15.274 1.893 0.769 0.454 0.933 0.600 CA 1.324 16 residues pruned to eliminate duplicates Z: 33 20.090 1.908 0.605 0.457 0.906 0.688 CB 1.338 33 residues pruned to eliminate duplicates Z: 27 22.854 2.046 0.646 0.485 0.923 0.654 CB 1.464 35 residues pruned to eliminate duplicates Z: 13 22.312 1.985 1.049 0.872 0.917 0.750 CA 1.259 13 residues pruned to eliminate duplicates Z: 53 31.859 2.044 0.827 0.469 0.865 0.596 CB 1.411 54 residues pruned to eliminate duplicates Z: 13 23.169 1.993 1.020 0.896 1.000 0.917 CA 1.190 17 residues pruned to eliminate duplicates Z: 13 17.927 1.996 0.922 0.872 0.833 0.500 CA 1.180 13 residues pruned to eliminate duplicates Z: 43 29.501 1.966 0.772 0.512 0.952 0.714 CB 1.356 43 residues pruned to eliminate duplicates Z: 25 25.233 2.035 0.799 0.601 0.917 0.417 CB 1.394 24 residues pruned to eliminate duplicates Z: 6 4.553 1.798 0.384 0.326 1.000 0.800 CA 0.991 6 residues pruned to eliminate duplicates Z: 17 13.424 2.051 0.415 0.369 0.938 0.500 CB 1.420 15 residues pruned to eliminate duplicates Z: 6 4.083 1.640 -0.029 0.449 1.000 0.200 N 1.209 6 residues pruned to eliminate duplicates Z: 19 14.429 1.936 0.484 0.365 0.889 0.333 CB 1.540 18 residues pruned to eliminate duplicates Z: 9 6.790 1.694 0.234 0.530 1.000 0.500 CB 1.115 9 residues pruned to eliminate duplicates Z: 19 15.273 2.048 0.260 0.509 0.889 0.500 CA 1.555 19 residues pruned to eliminate duplicates Z: 16 14.199 2.107 0.493 0.472 0.800 0.467 CB 1.499 16 residues pruned to eliminate duplicates Z: 16 13.310 2.032 0.396 0.487 0.933 0.467 CB 1.315 16 residues pruned to eliminate duplicates Z: 18 18.756 2.081 0.506 0.402 0.941 0.529 CB 1.708 17 residues pruned to eliminate duplicates Z: 8 4.444 1.767 0.363 0.600 0.714 0.143 CB 0.888 8 residues pruned to eliminate duplicates Z: 18 6.053 1.820 0.078 0.292 0.706 0.412 CB 1.338 18 residues pruned to eliminate duplicates Z: 87 50.683 2.092 0.701 0.592 0.930 0.547 CB 1.512 87 residues pruned to eliminate duplicates Z: 17 8.475 1.838 0.211 0.309 0.812 0.500 CA 1.447 17 residues pruned to eliminate duplicates Z: 20 16.646 1.982 0.672 0.466 0.895 0.579 CB 1.334 20 residues pruned to eliminate duplicates Z: 18 14.600 1.994 0.480 0.507 0.882 0.588 CB 1.350 18 residues pruned to eliminate duplicates Z: 17 15.879 1.953 0.431 0.655 0.938 0.688 CA 1.312 17 residues pruned to eliminate duplicates Z: 22 19.383 1.811 0.735 0.604 0.952 0.762 CB 1.280 12 residues pruned to eliminate duplicates Z: 13 18.784 1.878 0.844 0.864 1.000 0.750 CB 1.147 13 residues pruned to eliminate duplicates Z: 44 40.807 2.094 0.936 0.645 0.953 0.605 CA 1.406 44 residues pruned to eliminate duplicates Z: 80 50.108 2.103 0.688 0.639 0.924 0.595 CB 1.509 80 residues pruned to eliminate duplicates Z: 59 40.309 2.075 0.746 0.598 0.966 0.621 CB 1.378 59 residues pruned to eliminate duplicates Z: 7 16.959 2.185 0.617 0.835 1.000 0.833 CA 1.468 7 residues pruned to eliminate duplicates Z: 16 14.584 1.950 0.582 0.618 0.867 0.667 CA 1.259 16 residues pruned to eliminate duplicates Z: 16 13.655 1.954 0.549 0.632 0.867 0.800 CA 1.188 16 residues pruned to eliminate duplicates Z: 31 31.532 2.051 0.885 0.538 0.967 0.633 CA 1.484 31 residues pruned to eliminate duplicates Z: 34 28.931 2.045 0.668 0.552 0.939 0.606 CB 1.494 34 residues pruned to eliminate duplicates Z: 49 34.728 2.067 0.597 0.622 0.896 0.521 CA 1.511 49 residues pruned to eliminate duplicates Z: 33 31.459 2.072 0.612 0.563 0.969 0.625 CA 1.617 33 residues pruned to eliminate duplicates Z: 29 26.421 2.043 0.705 0.607 0.893 0.536 CA 1.451 29 residues pruned to eliminate duplicates Z: 45 34.908 2.054 0.618 0.591 0.977 0.591 CA 1.485 45 residues pruned to eliminate duplicates Z: 48 36.693 2.082 0.643 0.637 0.915 0.532 CA 1.504 48 residues pruned to eliminate duplicates Z: 48 35.596 2.069 0.645 0.619 0.915 0.574 CB 1.491 48 residues pruned to eliminate duplicates Z: 111 49.690 2.029 0.681 0.585 0.900 0.627 CA 1.422 111 residues pruned to eliminate duplicates Z: 64 48.322 2.135 0.731 0.632 0.921 0.540 CA 1.580 64 residues pruned to eliminate duplicates Z: 113 55.680 2.030 0.764 0.586 0.938 0.625 CB 1.443 113 residues pruned to eliminate duplicates Z: 16 25.297 2.070 0.831 0.869 0.867 0.600 CA 1.452 16 residues pruned to eliminate duplicates Z: 46 32.654 2.002 0.695 0.587 0.933 0.467 CB 1.414 46 residues pruned to eliminate duplicates Z: 54 39.146 2.092 0.749 0.545 0.906 0.528 CB 1.553 54 residues pruned to eliminate duplicates Z: 84 55.662 2.083 0.811 0.644 0.940 0.614 CB 1.507 84 residues pruned to eliminate duplicates Z: 40 34.587 2.073 0.706 0.599 0.949 0.615 CB 1.503 40 residues pruned to eliminate duplicates Z: 56 29.350 1.982 0.600 0.575 0.855 0.400 CB 1.359 56 residues pruned to eliminate duplicates Z: 54 36.658 2.050 0.692 0.555 0.925 0.472 CB 1.489 54 residues pruned to eliminate duplicates Z: 11 15.432 1.877 0.965 0.648 0.900 0.800 CA 1.280 11 residues pruned to eliminate duplicates Z: 11 13.114 1.917 0.747 0.541 0.900 0.600 CA 1.322 11 residues pruned to eliminate duplicates Z: 12 17.227 1.994 0.865 0.586 0.909 0.727 CB 1.415 12 residues pruned to eliminate duplicates Z: 14 13.840 1.924 1.099 0.489 0.846 0.692 CA 1.135 14 residues pruned to eliminate duplicates Z: 6 5.037 1.485 0.742 0.457 1.000 0.800 CA 0.910 6 residues pruned to eliminate duplicates Z: 15 14.192 2.017 0.701 0.406 0.929 0.500 CA 1.313 15 residues pruned to eliminate duplicates Z: 28 22.779 2.008 0.918 0.396 0.963 0.630 CB 1.318 28 residues pruned to eliminate duplicates Z: 37 20.306 1.892 0.686 0.369 0.889 0.472 CB 1.374 38 residues pruned to eliminate duplicates Z: 6 10.380 1.714 0.638 0.796 1.000 0.600 CA 1.276 6 residues pruned to eliminate duplicates Z: 23 20.765 2.105 0.737 0.438 0.909 0.682 CB 1.420 23 residues pruned to eliminate duplicates Z: 45 21.491 1.943 0.799 0.348 0.864 0.523 CB 1.266 45 residues pruned to eliminate duplicates Z: 23 19.979 2.107 0.857 0.407 0.864 0.591 CB 1.390 23 residues pruned to eliminate duplicates Z: 36 26.889 2.094 0.846 0.402 0.886 0.629 CB 1.473 36 residues pruned to eliminate duplicates Z: 44 25.190 1.966 0.772 0.412 0.884 0.628 CB 1.369 49 residues pruned to eliminate duplicates Z: 6 2.711 1.590 0.548 0.299 0.600 0.600 CA 1.027 6 residues pruned to eliminate duplicates Z: 12 12.840 1.890 0.670 0.625 0.909 0.727 CB 1.199 12 residues pruned to eliminate duplicates Z: 21 10.664 1.810 0.746 0.438 0.750 0.400 CB 1.072 21 residues pruned to eliminate duplicates Z: 12 12.082 2.085 0.406 0.685 0.818 0.545 CB 1.282 12 residues pruned to eliminate duplicates Z: 16 11.047 1.965 0.736 0.559 0.733 0.400 CB 1.077 16 residues pruned to eliminate duplicates Z: 14 17.943 1.988 0.881 0.629 0.846 0.462 CB 1.393 14 residues pruned to eliminate duplicates Z: 24 13.118 1.893 0.797 0.411 0.783 0.522 CB 1.128 24 residues pruned to eliminate duplicates Z: 22 15.276 1.912 0.861 0.444 0.857 0.381 CB 1.157 21 residues pruned to eliminate duplicates Z: 10 17.113 2.140 0.758 0.772 0.889 0.556 CB 1.341 10 residues pruned to eliminate duplicates Z: 16 17.136 2.047 0.896 0.537 0.800 0.467 CB 1.374 16 residues pruned to eliminate duplicates Z: 20 13.274 1.919 0.579 0.511 0.842 0.474 CB 1.180 22 residues pruned to eliminate duplicates Z: 11 18.654 2.020 1.011 0.802 0.800 0.400 CB 1.395 11 residues pruned to eliminate duplicates Z: 18 20.612 2.220 0.690 0.647 0.765 0.471 CA 1.519 18 residues pruned to eliminate duplicates Z: 26 24.816 2.156 0.509 0.522 0.960 0.400 CB 1.555 26 residues pruned to eliminate duplicates Z: 28 21.199 2.106 0.544 0.480 0.852 0.370 CB 1.502 28 residues pruned to eliminate duplicates Z: 20 22.371 2.133 0.619 0.680 0.947 0.368 CA 1.329 20 residues pruned to eliminate duplicates Z: 25 24.426 2.126 0.643 0.513 0.958 0.458 CA 1.471 25 residues pruned to eliminate duplicates Z: 26 26.306 2.156 0.638 0.540 0.960 0.520 CB 1.493 26 residues pruned to eliminate duplicates Z: 32 22.330 2.056 0.489 0.532 0.935 0.355 CB 1.358 32 residues pruned to eliminate duplicates Z: 30 25.736 2.091 0.623 0.489 1.000 0.414 CB 1.423 30 residues pruned to eliminate duplicates Z: 19 29.814 2.196 0.726 0.728 0.944 0.444 CA 1.599 19 residues pruned to eliminate duplicates Z: 33 28.597 2.125 0.551 0.635 0.906 0.344 CA 1.491 33 residues pruned to eliminate duplicates Z: 20 13.771 1.923 0.520 0.319 0.895 0.474 CB 1.475 20 residues pruned to eliminate duplicates Z: 26 21.786 2.148 0.508 0.523 0.960 0.320 CB 1.370 26 residues pruned to eliminate duplicates Z: 27 22.000 2.124 0.437 0.530 0.885 0.231 CB 1.551 27 residues pruned to eliminate duplicates Z: 19 21.891 2.084 0.704 0.605 0.889 0.444 CB 1.479 19 residues pruned to eliminate duplicates Z: 23 15.016 1.986 0.491 0.410 0.818 0.455 CA 1.453 23 residues pruned to eliminate duplicates Z: 7 3.660 1.227 0.362 0.513 1.000 1.000 CA 0.883 7 residues pruned to eliminate duplicates Z: 82 53.582 2.098 0.849 0.619 0.914 0.494 CB 1.501 82 residues pruned to eliminate duplicates Z: 66 46.908 2.129 0.722 0.622 0.908 0.569 CB 1.559 66 residues pruned to eliminate duplicates Z: 59 40.378 2.095 0.723 0.641 0.879 0.672 CB 1.464 64 residues pruned to eliminate duplicates Z: 22 22.526 1.968 0.497 0.750 0.952 0.619 CB 1.402 22 residues pruned to eliminate duplicates Z: 81 52.318 2.086 0.762 0.634 0.938 0.713 CA 1.496 81 residues pruned to eliminate duplicates Z: 104 58.768 2.088 0.806 0.601 0.932 0.660 CB 1.496 103 residues pruned to eliminate duplicates Z: 11 14.623 1.997 0.855 0.763 0.900 0.400 CA 1.098 11 residues pruned to eliminate duplicates Z: 28 24.638 2.037 0.767 0.605 0.889 0.630 CA 1.340 28 residues pruned to eliminate duplicates Z: 80 55.640 2.118 0.860 0.639 0.911 0.646 CB 1.530 81 residues pruned to eliminate duplicates Z: 18 18.677 2.031 0.338 0.828 0.941 0.588 CB 1.335 18 residues pruned to eliminate duplicates Z: 69 43.724 2.083 0.736 0.608 0.897 0.603 CA 1.476 69 residues pruned to eliminate duplicates Z: 62 53.423 2.158 0.817 0.668 0.984 0.721 CB 1.518 62 residues pruned to eliminate duplicates Z: 71 43.194 2.044 0.754 0.597 0.929 0.614 CB 1.414 71 residues pruned to eliminate duplicates Z: 68 47.111 2.087 0.828 0.613 0.896 0.642 CB 1.514 68 residues pruned to eliminate duplicates Z: 61 46.913 2.076 0.964 0.645 0.933 0.750 CA 1.390 59 residues pruned to eliminate duplicates Z: 10 15.241 1.602 0.657 0.883 1.000 0.667 C 1.383 10 residues pruned to eliminate duplicates Z: 46 39.801 2.014 0.908 0.589 0.978 0.689 CA 1.450 46 residues pruned to eliminate duplicates Z: 62 45.073 2.099 0.776 0.588 0.951 0.623 CB 1.497 62 residues pruned to eliminate duplicates Z: 104 57.440 2.078 0.809 0.627 0.922 0.699 CB 1.449 104 residues pruned to eliminate duplicates Z: 41 40.634 2.145 0.893 0.643 0.900 0.675 CB 1.538 41 residues pruned to eliminate duplicates Z: 43 36.546 2.054 0.835 0.636 0.905 0.643 CA 1.455 43 residues pruned to eliminate duplicates Z: 27 31.043 2.185 0.663 0.618 0.923 0.615 CB 1.625 27 residues pruned to eliminate duplicates Z: 43 29.570 2.052 0.702 0.606 0.833 0.690 CB 1.417 43 residues pruned to eliminate duplicates Z: 30 31.734 2.075 0.821 0.592 0.966 0.517 CA 1.479 30 residues pruned to eliminate duplicates Z: 38 28.781 1.950 0.747 0.608 0.946 0.676 CA 1.325 38 residues pruned to eliminate duplicates Z: 43 39.761 2.112 0.945 0.627 0.905 0.667 CB 1.465 43 residues pruned to eliminate duplicates Z: 28 31.516 2.145 0.868 0.600 0.889 0.556 CB 1.547 28 residues pruned to eliminate duplicates Z: 29 33.146 2.125 1.019 0.615 0.893 0.464 CB 1.466 29 residues pruned to eliminate duplicates Z: 47 33.813 2.020 0.680 0.612 0.913 0.674 CB 1.447 47 residues pruned to eliminate duplicates Z: 25 37.351 2.200 0.935 0.681 0.917 0.583 CA 1.654 25 residues pruned to eliminate duplicates Z: 41 32.894 2.090 0.644 0.637 0.925 0.600 CB 1.439 41 residues pruned to eliminate duplicates Z: 34 31.525 2.107 0.786 0.656 0.909 0.697 CA 1.389 34 residues pruned to eliminate duplicates Z: 64 45.771 2.093 0.816 0.587 0.921 0.635 CB 1.516 64 residues pruned to eliminate duplicates Z: 34 31.868 2.096 0.790 0.623 0.939 0.758 CA 1.401 34 residues pruned to eliminate duplicates Z: 28 31.614 2.143 0.915 0.598 0.889 0.556 CA 1.519 28 residues pruned to eliminate duplicates Z: 42 40.586 2.110 0.904 0.649 0.927 0.707 CA 1.483 42 residues pruned to eliminate duplicates 241 residues left after pruning, divided into chains as follows: A: 10 B: 51 C: 53 D: 109 E: 18 CC for partial structure against native data = 38.09 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.484, Connect. = 0.744 for dens.mod. cycle 1 = 0.300, Contrast = 0.551, Connect. = 0.765 for dens.mod. cycle 2 = 0.300, Contrast = 0.662, Connect. = 0.794 for dens.mod. cycle 3 = 0.300, Contrast = 0.667, Connect. = 0.795 for dens.mod. cycle 4 = 0.300, Contrast = 0.676, Connect. = 0.797 for dens.mod. cycle 5 = 0.300, Contrast = 0.679, Connect. = 0.798 for dens.mod. cycle 6 = 0.300, Contrast = 0.682, Connect. = 0.799 for dens.mod. cycle 7 = 0.300, Contrast = 0.684, Connect. = 0.800 for dens.mod. cycle 8 = 0.300, Contrast = 0.685, Connect. = 0.801 for dens.mod. cycle 9 = 0.300, Contrast = 0.685, Connect. = 0.802 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1820 peaks > 0.5 sigma used to seed fragment search Space for about 391 unique residues taking solvent into account 343 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 29.762 2.339 0.938 0.818 0.917 0.500 CB 1.568 B: 11 25.304 2.169 0.984 0.867 0.900 0.700 CB 1.512 C: 12 25.526 2.284 0.581 0.925 1.000 0.818 CA 1.496 12 residues pruned to eliminate duplicates D: 12 32.738 2.272 0.818 0.886 1.000 0.727 CA 1.724 14 residues pruned to eliminate duplicates E: 10 13.348 1.971 0.740 0.717 0.778 0.667 CB 1.370 F: 13 21.745 2.122 0.407 0.908 1.000 0.667 CA 1.493 12 residues pruned to eliminate duplicates G: 8 13.701 2.108 0.342 0.897 1.000 0.857 CA 1.310 8 residues pruned to eliminate duplicates H: 11 21.374 2.122 0.677 0.919 1.000 0.800 CB 1.338 11 residues pruned to eliminate duplicates I: 75 56.921 2.164 0.911 0.659 0.905 0.662 CA 1.526 J: 14 19.617 1.921 0.910 0.845 0.923 0.615 CA 1.194 K: 41 32.140 2.103 0.703 0.560 0.875 0.400 CB 1.530 21 residues pruned to eliminate duplicates L: 13 27.285 2.140 0.729 0.905 1.000 0.500 CA 1.515 13 residues pruned to eliminate duplicates M: 16 19.054 2.087 0.879 0.741 0.733 0.533 CA 1.378 16 residues pruned to eliminate duplicates N: 12 28.964 2.176 0.889 0.936 1.000 0.818 CA 1.479 13 residues pruned to eliminate duplicates O: 52 35.181 2.106 0.805 0.504 0.882 0.608 CB 1.463 17 residues pruned to eliminate duplicates P: 69 46.723 2.166 0.647 0.582 0.941 0.632 CB 1.559 36 residues pruned to eliminate duplicates Q: 10 17.787 1.989 0.597 0.891 1.000 0.889 CA 1.342 10 residues pruned to eliminate duplicates R: 13 17.358 2.044 0.369 0.882 0.917 0.750 CA 1.414 13 residues pruned to eliminate duplicates S: 15 18.747 2.053 0.574 0.779 0.929 0.786 CB 1.305 15 residues pruned to eliminate duplicates T: 16 26.977 2.117 0.789 0.814 0.933 0.800 CA 1.500 16 residues pruned to eliminate duplicates U: 9 12.461 1.978 0.892 0.845 0.750 0.750 CA 1.167 9 residues pruned to eliminate duplicates V: 9 8.823 2.157 0.287 0.764 0.625 0.625 CB 1.423 9 residues pruned to eliminate duplicates W: 12 25.500 2.292 0.596 0.891 1.000 0.909 CA 1.511 12 residues pruned to eliminate duplicates X: 11 30.991 2.087 1.470 0.852 1.000 0.700 CA 1.407 11 residues pruned to eliminate duplicates Y: 56 31.382 2.096 0.642 0.490 0.873 0.491 CB 1.423 42 residues pruned to eliminate duplicates Z: 11 22.653 2.083 1.199 0.846 0.900 0.800 CA 1.291 11 residues pruned to eliminate duplicates Z: 19 21.248 2.056 0.474 0.835 0.889 0.889 CB 1.393 19 residues pruned to eliminate duplicates Z: 28 14.997 1.905 0.519 0.376 0.889 0.370 CB 1.282 28 residues pruned to eliminate duplicates Z: 15 13.620 1.934 0.824 0.461 0.857 0.714 CB 1.253 Z: 16 25.659 2.095 0.627 0.824 1.000 0.733 CA 1.468 16 residues pruned to eliminate duplicates Z: 117 72.740 2.174 0.875 0.618 0.957 0.681 CA 1.549 119 residues pruned to eliminate duplicates Z: 33 33.496 2.176 0.838 0.512 0.969 0.469 CB 1.511 34 residues pruned to eliminate duplicates Z: 89 55.781 2.126 0.840 0.605 0.898 0.591 CA 1.532 89 residues pruned to eliminate duplicates Z: 13 15.431 2.127 0.095 0.916 1.000 0.917 CA 1.350 13 residues pruned to eliminate duplicates Z: 11 26.050 2.187 0.886 0.925 0.900 0.700 CB 1.558 11 residues pruned to eliminate duplicates Z: 13 17.462 2.046 0.876 0.904 0.833 0.833 CA 1.122 13 residues pruned to eliminate duplicates Z: 43 36.894 2.156 0.711 0.569 0.905 0.500 CB 1.595 43 residues pruned to eliminate duplicates Z: 12 14.350 1.920 0.691 0.652 0.909 0.818 CA 1.273 12 residues pruned to eliminate duplicates Z: 16 21.486 2.010 0.664 0.804 0.867 0.600 CA 1.467 16 residues pruned to eliminate duplicates Z: 9 30.826 2.241 1.101 0.889 1.000 0.875 CB 1.666 9 residues pruned to eliminate duplicates Z: 15 19.646 1.999 0.533 0.826 0.929 0.571 CB 1.392 15 residues pruned to eliminate duplicates Z: 14 22.089 2.010 1.010 0.890 0.846 0.615 CB 1.289 14 residues pruned to eliminate duplicates Z: 13 19.954 2.136 0.324 0.921 1.000 0.750 CA 1.433 13 residues pruned to eliminate duplicates Z: 10 4.695 1.808 0.323 0.334 0.889 0.444 CB 0.883 10 residues pruned to eliminate duplicates Z: 13 26.451 2.073 1.004 0.871 0.917 0.500 CA 1.463 13 residues pruned to eliminate duplicates Z: 15 20.028 1.892 0.524 0.826 0.929 0.857 CA 1.508 15 residues pruned to eliminate duplicates Z: 9 17.691 2.083 0.768 0.810 1.000 0.750 CA 1.296 9 residues pruned to eliminate duplicates Z: 10 25.593 2.194 1.184 0.841 0.889 0.889 CA 1.494 10 residues pruned to eliminate duplicates Z: 15 30.353 2.133 0.830 0.840 1.000 0.857 CA 1.551 15 residues pruned to eliminate duplicates Z: 12 34.217 2.250 0.989 0.894 1.000 0.455 CB 1.654 12 residues pruned to eliminate duplicates Z: 16 31.878 2.030 1.081 0.854 1.000 0.800 CA 1.439 16 residues pruned to eliminate duplicates Z: 14 20.693 1.859 0.768 0.839 1.000 0.538 CB 1.304 14 residues pruned to eliminate duplicates Z: 45 23.936 1.998 0.648 0.326 0.932 0.568 CB 1.424 45 residues pruned to eliminate duplicates Z: 55 35.194 2.102 0.717 0.501 0.907 0.519 CB 1.460 54 residues pruned to eliminate duplicates Z: 10 11.793 1.978 0.419 0.715 0.778 0.667 CA 1.482 10 residues pruned to eliminate duplicates Z: 15 17.675 2.089 0.769 0.346 0.929 0.643 CB 1.626 15 residues pruned to eliminate duplicates Z: 12 35.110 2.292 1.158 0.905 0.909 0.364 CA 1.675 12 residues pruned to eliminate duplicates Z: 14 28.696 2.247 0.935 0.802 0.923 0.385 CB 1.523 14 residues pruned to eliminate duplicates Z: 106 63.987 2.154 0.758 0.607 0.952 0.629 CA 1.564 106 residues pruned to eliminate duplicates Z: 19 21.591 2.042 0.589 0.831 0.889 0.500 CB 1.325 19 residues pruned to eliminate duplicates Z: 7 7.936 1.379 0.689 0.829 1.000 0.833 CB 1.047 Z: 19 15.660 1.988 0.287 0.802 0.889 0.778 CB 1.247 19 residues pruned to eliminate duplicates Z: 10 27.138 2.100 1.230 0.834 1.000 0.889 CA 1.448 10 residues pruned to eliminate duplicates Z: 14 25.790 2.019 0.850 0.885 1.000 0.846 CA 1.383 18 residues pruned to eliminate duplicates Z: 56 32.006 2.022 0.882 0.482 0.855 0.527 CB 1.352 90 residues pruned to eliminate duplicates Z: 9 12.237 2.120 0.411 0.798 0.875 0.750 CB 1.274 9 residues pruned to eliminate duplicates Z: 14 11.341 1.983 0.491 0.357 0.923 0.462 CB 1.345 Z: 9 17.840 2.146 0.610 0.845 1.000 0.750 CA 1.357 9 residues pruned to eliminate duplicates Z: 10 14.373 1.943 0.714 0.812 0.889 0.889 CA 1.233 10 residues pruned to eliminate duplicates Z: 36 26.004 2.133 0.658 0.484 0.857 0.429 CB 1.473 36 residues pruned to eliminate duplicates Z: 13 18.964 2.049 0.958 0.855 0.833 0.750 CA 1.209 13 residues pruned to eliminate duplicates Z: 117 69.433 2.179 0.848 0.607 0.905 0.595 CB 1.598 117 residues pruned to eliminate duplicates Z: 13 18.519 2.016 0.519 0.855 1.000 0.750 CA 1.288 13 residues pruned to eliminate duplicates Z: 106 62.855 2.136 0.805 0.607 0.924 0.657 CB 1.556 106 residues pruned to eliminate duplicates Z: 20 18.600 1.900 0.483 0.786 0.947 0.737 CB 1.243 20 residues pruned to eliminate duplicates Z: 43 25.854 2.099 0.536 0.548 0.833 0.619 CA 1.417 43 residues pruned to eliminate duplicates Z: 18 21.847 2.052 0.435 0.845 0.941 0.824 CB 1.422 18 residues pruned to eliminate duplicates Z: 105 63.856 2.149 0.765 0.629 0.952 0.635 CB 1.536 98 residues pruned to eliminate duplicates Z: 14 11.454 2.059 0.348 0.465 0.923 0.385 CB 1.285 15 residues pruned to eliminate duplicates Z: 15 16.091 1.936 0.423 0.831 0.929 0.786 CA 1.263 15 residues pruned to eliminate duplicates Z: 13 26.083 2.076 0.771 0.913 1.000 0.833 CA 1.450 13 residues pruned to eliminate duplicates Z: 16 19.100 2.097 0.679 0.860 0.867 0.667 CB 1.188 16 residues pruned to eliminate duplicates Z: 13 22.827 2.066 0.674 0.822 1.000 0.583 CA 1.442 13 residues pruned to eliminate duplicates Z: 13 26.895 2.152 0.797 0.905 1.000 0.750 CA 1.429 21 residues pruned to eliminate duplicates Z: 11 33.244 2.240 1.128 0.916 1.000 0.900 CA 1.557 11 residues pruned to eliminate duplicates Z: 12 18.099 1.920 0.713 0.816 0.909 0.818 CA 1.387 12 residues pruned to eliminate duplicates Z: 16 24.908 2.107 0.586 0.812 1.000 0.800 CA 1.467 16 residues pruned to eliminate duplicates Z: 8 11.247 1.813 0.820 0.832 0.857 0.571 CB 1.128 8 residues pruned to eliminate duplicates Z: 6 9.731 2.051 0.425 0.637 1.000 1.000 CB 1.309 Z: 26 23.311 2.095 0.819 0.521 0.880 0.560 CB 1.362 26 residues pruned to eliminate duplicates Z: 44 23.497 2.028 0.664 0.385 0.930 0.651 CB 1.290 44 residues pruned to eliminate duplicates Z: 88 57.615 2.148 0.812 0.609 0.920 0.586 CA 1.556 88 residues pruned to eliminate duplicates Z: 13 23.949 2.070 0.703 0.917 1.000 0.833 CA 1.384 13 residues pruned to eliminate duplicates Z: 49 27.101 1.904 0.923 0.444 0.875 0.562 CB 1.293 49 residues pruned to eliminate duplicates Z: 10 16.081 1.907 0.605 0.810 0.889 0.889 CA 1.503 10 residues pruned to eliminate duplicates Z: 33 22.064 1.988 0.354 0.630 0.906 0.406 CB 1.415 33 residues pruned to eliminate duplicates Z: 50 39.314 2.104 0.650 0.601 0.939 0.490 CB 1.565 50 residues pruned to eliminate duplicates Z: 17 20.666 2.038 0.629 0.810 0.875 0.562 CA 1.357 17 residues pruned to eliminate duplicates Z: 13 25.703 2.172 0.749 0.932 1.000 0.917 CA 1.364 13 residues pruned to eliminate duplicates Z: 9 11.789 1.838 0.618 0.745 0.875 0.375 CB 1.287 9 residues pruned to eliminate duplicates Z: 19 22.058 2.014 0.454 0.842 0.944 0.722 CB 1.401 19 residues pruned to eliminate duplicates Z: 57 40.577 2.047 0.859 0.525 0.946 0.696 CB 1.468 64 residues pruned to eliminate duplicates Z: 44 31.917 2.038 0.856 0.511 0.907 0.651 CB 1.403 44 residues pruned to eliminate duplicates Z: 26 28.007 2.253 0.568 0.545 0.920 0.600 CB 1.648 26 residues pruned to eliminate duplicates Z: 7 3.997 1.481 0.119 0.662 0.833 0.500 N 1.017 Z: 8 13.201 2.110 0.433 0.824 0.857 0.571 CA 1.454 8 residues pruned to eliminate duplicates Z: 13 15.638 2.038 0.378 0.869 1.000 0.917 CA 1.174 13 residues pruned to eliminate duplicates Z: 7 25.111 1.989 1.512 0.860 1.000 0.333 CA 1.509 7 residues pruned to eliminate duplicates Z: 7 7.745 1.891 0.373 0.664 0.833 0.833 CB 1.255 Z: 45 31.419 2.075 0.813 0.471 0.886 0.705 CB 1.463 45 residues pruned to eliminate duplicates Z: 8 9.478 1.871 0.742 0.483 0.857 0.571 CB 1.304 8 residues pruned to eliminate duplicates Z: 11 24.344 2.059 1.062 0.905 0.900 0.700 CA 1.434 11 residues pruned to eliminate duplicates Z: 15 13.597 2.033 0.463 0.375 0.929 0.500 CB 1.504 15 residues pruned to eliminate duplicates Z: 8 6.756 1.737 0.487 0.299 0.857 0.571 CB 1.444 8 residues pruned to eliminate duplicates Z: 103 65.013 2.158 0.833 0.614 0.951 0.706 CA 1.536 103 residues pruned to eliminate duplicates Z: 36 27.353 2.117 0.572 0.516 0.943 0.371 CB 1.451 36 residues pruned to eliminate duplicates Z: 15 15.293 1.923 0.374 0.860 1.000 0.857 CA 1.138 14 residues pruned to eliminate duplicates Z: 34 22.338 2.057 0.717 0.450 0.848 0.455 CB 1.365 34 residues pruned to eliminate duplicates Z: 16 23.945 2.057 0.602 0.838 1.000 0.933 CA 1.402 16 residues pruned to eliminate duplicates Z: 45 34.572 2.071 0.873 0.491 0.909 0.727 CB 1.491 45 residues pruned to eliminate duplicates Z: 16 20.461 2.085 0.536 0.792 0.867 0.467 CA 1.473 16 residues pruned to eliminate duplicates Z: 10 18.929 2.056 0.936 0.657 1.000 0.778 CA 1.371 10 residues pruned to eliminate duplicates Z: 10 16.608 2.077 0.844 0.616 0.889 0.667 CA 1.457 10 residues pruned to eliminate duplicates Z: 10 14.833 2.092 0.674 0.787 0.778 0.222 CA 1.410 10 residues pruned to eliminate duplicates Z: 46 30.798 2.035 0.861 0.485 0.889 0.689 CB 1.384 46 residues pruned to eliminate duplicates Z: 12 16.557 2.080 0.754 0.897 0.909 0.636 CA 1.078 12 residues pruned to eliminate duplicates Z: 7 2.670 1.742 0.034 0.394 0.500 0.333 N 1.355 7 residues pruned to eliminate duplicates Z: 68 41.000 2.050 0.669 0.556 0.925 0.582 CB 1.498 68 residues pruned to eliminate duplicates Z: 48 36.005 2.012 0.798 0.567 0.915 0.553 CB 1.486 48 residues pruned to eliminate duplicates Z: 8 17.270 2.219 0.506 0.877 1.000 0.571 CA 1.419 8 residues pruned to eliminate duplicates Z: 13 6.261 1.895 0.128 0.349 0.750 0.500 CB 1.327 13 residues pruned to eliminate duplicates Z: 41 23.974 2.071 0.489 0.459 0.800 0.500 CA 1.603 41 residues pruned to eliminate duplicates Z: 62 47.761 2.126 0.802 0.589 0.967 0.672 CA 1.516 62 residues pruned to eliminate duplicates Z: 61 51.034 2.176 0.801 0.602 0.967 0.700 CB 1.578 61 residues pruned to eliminate duplicates Z: 28 23.970 2.040 0.800 0.457 0.963 0.630 CB 1.363 35 residues pruned to eliminate duplicates Z: 6 6.475 1.498 0.569 0.679 1.000 0.800 N 1.045 Z: 6 3.927 1.671 0.163 0.364 0.800 0.400 CA 1.307 6 residues pruned to eliminate duplicates Z: 19 11.230 1.866 0.462 0.300 0.944 0.444 CB 1.283 13 residues pruned to eliminate duplicates Z: 41 25.766 1.986 0.796 0.414 0.850 0.550 CA 1.470 41 residues pruned to eliminate duplicates Z: 8 7.255 1.791 0.762 0.485 0.857 0.571 CB 1.030 8 residues pruned to eliminate duplicates Z: 11 23.136 2.131 0.647 0.923 1.000 0.500 CB 1.465 Z: 6 5.223 1.577 0.448 0.782 0.600 0.600 N 1.330 6 residues pruned to eliminate duplicates Z: 15 16.156 2.006 0.706 0.510 0.857 0.786 CB 1.458 15 residues pruned to eliminate duplicates Z: 109 62.448 2.130 0.737 0.597 0.954 0.657 CB 1.553 109 residues pruned to eliminate duplicates Z: 26 30.670 2.119 0.958 0.647 0.920 0.640 CB 1.401 15 residues pruned to eliminate duplicates Z: 16 25.752 2.105 0.838 0.758 0.933 0.667 CA 1.464 16 residues pruned to eliminate duplicates Z: 8 4.658 1.569 0.323 0.430 0.857 0.571 CA 1.064 18 residues pruned to eliminate duplicates Z: 10 5.487 1.757 0.486 0.224 0.667 0.556 O 1.451 10 residues pruned to eliminate duplicates Z: 9 17.024 2.029 0.876 0.824 0.875 0.375 CB 1.365 9 residues pruned to eliminate duplicates Z: 16 21.020 2.035 0.663 0.744 1.000 0.800 CA 1.290 16 residues pruned to eliminate duplicates Z: 10 10.982 1.978 0.505 0.520 0.889 0.667 CB 1.357 10 residues pruned to eliminate duplicates Z: 44 24.054 1.984 0.666 0.390 0.884 0.535 CA 1.411 44 residues pruned to eliminate duplicates Z: 18 14.182 1.950 0.426 0.361 1.000 0.471 CB 1.436 19 residues pruned to eliminate duplicates Z: 7 3.424 1.587 0.833 0.542 0.667 0.667 CB 0.692 Z: 10 13.840 2.009 0.413 0.876 1.000 0.889 CB 1.181 Z: 13 11.908 2.094 0.281 0.424 0.917 0.667 CB 1.514 13 residues pruned to eliminate duplicates Z: 13 24.539 2.058 1.009 0.869 1.000 0.583 CA 1.252 13 residues pruned to eliminate duplicates Z: 13 24.525 1.983 0.909 0.905 1.000 0.833 CA 1.331 13 residues pruned to eliminate duplicates Z: 14 26.095 2.034 0.912 0.897 0.923 0.769 CA 1.443 14 residues pruned to eliminate duplicates Z: 76 48.805 2.118 0.872 0.590 0.880 0.573 CA 1.481 76 residues pruned to eliminate duplicates Z: 13 23.054 2.078 1.048 0.917 0.917 0.667 CA 1.204 13 residues pruned to eliminate duplicates Z: 20 16.875 1.969 0.502 0.811 0.842 0.684 CB 1.185 20 residues pruned to eliminate duplicates Z: 77 43.985 2.120 0.656 0.529 0.934 0.579 CB 1.494 77 residues pruned to eliminate duplicates Z: 22 20.827 2.080 0.595 0.423 0.952 0.714 CB 1.560 18 residues pruned to eliminate duplicates Z: 21 16.076 2.066 0.483 0.515 0.850 0.750 CB 1.360 21 residues pruned to eliminate duplicates Z: 48 21.269 1.962 0.782 0.329 0.851 0.511 CB 1.257 48 residues pruned to eliminate duplicates Z: 14 20.467 1.875 0.585 0.922 1.000 0.846 CA 1.343 14 residues pruned to eliminate duplicates Z: 16 11.333 2.054 0.231 0.439 0.933 0.533 CB 1.321 16 residues pruned to eliminate duplicates Z: 19 18.535 1.940 0.431 0.832 1.000 0.722 CB 1.182 19 residues pruned to eliminate duplicates Z: 35 20.971 2.005 0.597 0.510 0.824 0.471 CB 1.350 35 residues pruned to eliminate duplicates Z: 26 28.037 2.189 0.641 0.569 0.960 0.760 CB 1.522 26 residues pruned to eliminate duplicates Z: 14 21.253 2.164 0.879 0.710 0.846 0.462 CB 1.417 14 residues pruned to eliminate duplicates Z: 31 23.328 2.116 0.693 0.422 0.900 0.567 CB 1.432 31 residues pruned to eliminate duplicates Z: 9 22.417 2.284 0.769 0.921 1.000 1.000 CB 1.380 9 residues pruned to eliminate duplicates Z: 37 26.331 2.058 0.537 0.487 0.944 0.417 CB 1.488 47 residues pruned to eliminate duplicates Z: 7 10.868 2.126 0.433 0.801 1.000 0.500 CA 1.119 7 residues pruned to eliminate duplicates Z: 20 18.732 1.974 0.788 0.514 0.842 0.789 CB 1.425 12 residues pruned to eliminate duplicates Z: 13 17.156 2.009 0.566 0.908 0.917 0.833 CA 1.219 13 residues pruned to eliminate duplicates Z: 12 37.603 2.256 1.045 0.889 1.000 0.545 CB 1.769 12 residues pruned to eliminate duplicates Z: 14 18.619 2.100 0.374 0.784 1.000 0.846 CA 1.395 14 residues pruned to eliminate duplicates Z: 68 48.364 2.104 0.767 0.599 0.925 0.627 CB 1.562 68 residues pruned to eliminate duplicates Z: 19 18.603 1.911 0.521 0.820 0.889 0.778 CB 1.286 19 residues pruned to eliminate duplicates Z: 6 3.935 1.862 0.398 0.666 0.800 0.800 CB 0.725 Z: 105 62.473 2.154 0.756 0.617 0.923 0.635 CA 1.570 105 residues pruned to eliminate duplicates Z: 8 3.556 1.345 0.617 0.279 1.000 0.714 N 0.794 Z: 46 34.012 2.053 0.849 0.492 0.933 0.644 CB 1.443 46 residues pruned to eliminate duplicates Z: 7 9.449 1.596 0.653 0.560 1.000 0.500 N 1.380 6 1.613 1.674 0.213 0.132 0.600 0.600 CB 0.937 ? Z: 91 54.452 2.110 0.812 0.604 0.933 0.700 CB 1.457 91 residues pruned to eliminate duplicates Z: 13 15.114 1.974 0.919 0.868 0.833 0.667 CA 1.010 13 residues pruned to eliminate duplicates Z: 8 3.298 1.446 0.641 0.213 0.714 0.714 N 1.032 8 residues pruned to eliminate duplicates Z: 8 11.666 1.889 0.662 0.793 0.857 0.429 CB 1.268 8 residues pruned to eliminate duplicates Z: 18 17.946 2.020 0.496 0.843 0.882 0.647 CB 1.214 18 residues pruned to eliminate duplicates Z: 7 4.487 1.844 -0.236 0.652 0.833 0.833 CB 1.354 Z: 25 20.227 2.027 0.596 0.506 0.917 0.708 CB 1.385 25 residues pruned to eliminate duplicates Z: 38 30.136 2.078 0.953 0.440 0.892 0.649 CB 1.456 38 residues pruned to eliminate duplicates Z: 22 33.729 2.119 0.977 0.692 0.952 0.619 CA 1.549 22 residues pruned to eliminate duplicates Z: 12 23.039 2.194 0.723 0.887 1.000 0.455 CB 1.325 12 residues pruned to eliminate duplicates Z: 82 47.861 2.072 0.798 0.585 0.901 0.630 CB 1.460 82 residues pruned to eliminate duplicates Z: 23 20.745 2.037 0.698 0.412 0.955 0.591 CB 1.469 22 residues pruned to eliminate duplicates Z: 11 10.524 1.726 0.451 0.808 0.900 0.700 CA 1.128 11 residues pruned to eliminate duplicates Z: 16 24.916 1.974 0.879 0.831 1.000 0.933 CA 1.304 16 residues pruned to eliminate duplicates Z: 8 2.801 1.469 0.196 0.555 0.714 0.571 CA 0.799 Z: 12 21.239 2.237 0.371 0.924 1.000 0.909 CA 1.466 12 residues pruned to eliminate duplicates Z: 7 5.683 1.510 0.659 0.314 1.000 0.333 N 1.137 7 residues pruned to eliminate duplicates Z: 14 18.146 1.937 1.015 0.854 0.846 0.692 CA 1.126 14 residues pruned to eliminate duplicates Z: 14 15.011 1.899 0.420 0.879 1.000 0.846 CA 1.119 14 residues pruned to eliminate duplicates Z: 46 30.576 1.966 0.660 0.544 0.956 0.578 CB 1.400 46 residues pruned to eliminate duplicates Z: 11 6.717 1.687 0.730 0.431 0.800 0.500 CB 0.978 11 residues pruned to eliminate duplicates Z: 82 43.978 2.092 0.646 0.525 0.926 0.630 CB 1.495 82 residues pruned to eliminate duplicates Z: 42 30.397 1.996 0.765 0.554 0.927 0.610 CA 1.380 42 residues pruned to eliminate duplicates Z: 9 9.854 1.696 1.007 0.705 0.750 0.625 CB 1.132 9 residues pruned to eliminate duplicates Z: 14 23.681 1.940 0.883 0.840 1.000 0.615 CB 1.342 14 residues pruned to eliminate duplicates Z: 12 14.249 2.075 0.747 0.459 0.909 0.455 CB 1.359 13 residues pruned to eliminate duplicates Z: 6 5.793 1.650 0.568 0.623 0.800 0.600 CA 1.115 6 residues pruned to eliminate duplicates Z: 53 32.600 2.085 0.585 0.512 0.923 0.442 CA 1.464 75 residues pruned to eliminate duplicates Z: 6 5.795 1.613 0.681 0.612 0.800 0.600 CA 1.075 6 residues pruned to eliminate duplicates Z: 106 56.417 2.120 0.729 0.598 0.924 0.724 CA 1.481 106 residues pruned to eliminate duplicates Z: 12 3.737 1.861 -0.022 0.369 0.545 0.273 CB 1.307 12 residues pruned to eliminate duplicates Z: 16 19.508 1.829 0.778 0.886 1.000 0.867 CA 1.117 16 residues pruned to eliminate duplicates Z: 6 3.241 1.388 -0.055 0.483 1.000 0.400 CA 1.124 6 residues pruned to eliminate duplicates Z: 6 4.087 1.543 0.482 0.524 0.800 0.600 N 0.975 Z: 13 13.600 1.976 0.602 0.733 0.750 0.333 CB 1.341 13 residues pruned to eliminate duplicates Z: 20 23.974 2.005 0.535 0.837 1.000 0.632 CB 1.337 20 residues pruned to eliminate duplicates Z: 9 7.984 1.815 0.883 0.433 0.750 0.625 CA 1.181 9 residues pruned to eliminate duplicates Z: 8 5.826 1.579 0.141 0.718 1.000 0.857 CB 1.003 Z: 22 25.372 2.005 0.661 0.628 0.952 0.476 CA 1.548 22 residues pruned to eliminate duplicates Z: 29 18.491 2.038 0.616 0.406 0.857 0.500 CB 1.366 Z: 40 25.359 2.006 0.818 0.501 0.872 0.333 CB 1.275 40 residues pruned to eliminate duplicates Z: 11 8.947 1.585 0.785 0.482 0.900 0.700 CB 1.131 11 residues pruned to eliminate duplicates Z: 7 3.585 1.799 0.099 0.705 0.833 0.833 CB 0.737 Z: 23 22.520 2.103 0.873 0.510 0.909 0.455 CB 1.328 23 residues pruned to eliminate duplicates Z: 35 40.392 2.165 0.947 0.644 0.912 0.765 CA 1.575 36 residues pruned to eliminate duplicates Z: 13 20.560 2.008 1.038 0.907 1.000 0.917 CA 1.031 13 residues pruned to eliminate duplicates Z: 6 3.352 1.853 -0.191 0.288 0.800 0.800 CA 1.586 6 residues pruned to eliminate duplicates Z: 76 63.681 2.146 0.963 0.672 0.960 0.680 CB 1.552 76 residues pruned to eliminate duplicates Z: 14 13.961 1.853 0.668 0.563 0.846 0.769 CA 1.393 14 residues pruned to eliminate duplicates Z: 22 30.867 2.160 0.676 0.629 0.952 0.762 CA 1.730 22 residues pruned to eliminate duplicates Z: 26 26.224 2.141 0.530 0.595 0.960 0.760 CB 1.523 26 residues pruned to eliminate duplicates Z: 53 42.446 2.122 0.791 0.632 0.923 0.654 CA 1.482 53 residues pruned to eliminate duplicates Z: 11 7.506 1.707 0.225 0.499 0.800 0.600 CB 1.420 5 residues pruned to eliminate duplicates Z: 10 27.741 1.976 1.285 0.861 1.000 0.778 CB 1.505 10 residues pruned to eliminate duplicates Z: 58 51.659 2.181 0.838 0.645 0.947 0.719 CB 1.574 58 residues pruned to eliminate duplicates Z: 21 15.050 2.030 0.555 0.420 0.850 0.400 CA 1.363 21 residues pruned to eliminate duplicates Z: 12 7.040 1.690 0.300 0.530 0.818 0.727 CB 1.146 16 residues pruned to eliminate duplicates Z: 12 4.281 1.491 0.414 0.378 0.909 0.636 CB 0.767 9 residues pruned to eliminate duplicates Z: 7 4.197 1.567 0.206 0.780 1.000 0.667 CB 0.708 Z: 27 23.663 1.941 0.867 0.568 0.885 0.731 CA 1.355 27 residues pruned to eliminate duplicates Z: 33 29.224 2.056 0.758 0.610 0.906 0.750 CA 1.421 33 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 13 12.545 2.034 0.790 0.460 0.750 0.667 CA 1.381 13 residues pruned to eliminate duplicates Z: 12 21.682 1.946 1.152 0.669 0.909 0.636 CA 1.469 12 residues pruned to eliminate duplicates Z: 11 18.189 2.096 0.932 0.555 0.900 0.700 CA 1.495 11 residues pruned to eliminate duplicates Z: 11 19.037 1.998 0.866 0.562 1.000 0.800 CB 1.520 11 residues pruned to eliminate duplicates Z: 9 17.684 2.102 0.872 0.702 0.875 0.875 CA 1.510 9 residues pruned to eliminate duplicates Z: 12 14.980 2.050 0.758 0.514 0.818 0.545 CA 1.511 12 residues pruned to eliminate duplicates Z: 14 11.406 1.900 0.675 0.415 0.846 0.538 CA 1.283 14 residues pruned to eliminate duplicates Z: 12 15.413 1.997 0.825 0.615 0.909 0.727 CA 1.257 12 residues pruned to eliminate duplicates Z: 52 28.960 2.079 0.774 0.384 0.882 0.647 CB 1.409 14 residues pruned to eliminate duplicates Z: 6 2.354 1.468 0.812 0.164 0.600 0.400 CA 0.993 6 residues pruned to eliminate duplicates Z: 16 15.526 1.922 0.791 0.409 0.867 0.467 CB 1.478 16 residues pruned to eliminate duplicates Z: 9 19.543 2.239 1.104 0.537 1.000 0.625 CA 1.414 9 residues pruned to eliminate duplicates Z: 52 31.383 2.057 0.744 0.417 0.961 0.647 CB 1.391 52 residues pruned to eliminate duplicates Z: 28 25.056 2.084 0.923 0.438 0.926 0.519 CB 1.385 28 residues pruned to eliminate duplicates Z: 28 23.676 2.075 0.845 0.437 0.926 0.519 CB 1.372 28 residues pruned to eliminate duplicates Z: 50 41.611 2.142 0.887 0.554 0.939 0.694 CA 1.487 53 residues pruned to eliminate duplicates Z: 6 5.601 1.893 0.760 0.518 0.600 0.400 CA 1.231 6 residues pruned to eliminate duplicates Z: 56 35.307 2.074 0.846 0.475 0.927 0.636 CB 1.375 56 residues pruned to eliminate duplicates Z: 57 36.698 2.076 0.873 0.471 0.875 0.589 CB 1.484 57 residues pruned to eliminate duplicates Z: 29 24.952 2.129 0.736 0.411 0.964 0.714 CB 1.451 Z: 6 3.664 1.690 0.241 0.473 0.800 0.600 CB 1.004 6 residues pruned to eliminate duplicates Z: 44 31.962 2.042 0.819 0.506 0.884 0.651 CB 1.475 73 residues pruned to eliminate duplicates Z: 28 27.379 2.108 0.830 0.450 0.963 0.741 CB 1.493 28 residues pruned to eliminate duplicates Z: 22 20.153 2.050 0.677 0.424 0.952 0.571 CB 1.455 22 residues pruned to eliminate duplicates Z: 18 21.245 2.079 0.844 0.439 0.882 0.529 CA 1.623 18 residues pruned to eliminate duplicates Z: 17 25.041 2.109 0.989 0.518 1.000 0.500 CB 1.465 17 residues pruned to eliminate duplicates Z: 51 41.423 2.112 0.964 0.535 0.920 0.660 CB 1.483 51 residues pruned to eliminate duplicates Z: 43 35.237 2.075 0.842 0.515 0.952 0.690 CB 1.472 43 residues pruned to eliminate duplicates Z: 29 28.305 2.141 0.789 0.416 1.000 0.679 CB 1.526 29 residues pruned to eliminate duplicates Z: 44 37.378 2.095 0.866 0.489 0.953 0.651 CB 1.546 40 residues pruned to eliminate duplicates Z: 6 2.929 1.450 -0.062 0.283 1.000 0.400 C 1.230 Z: 6 7.251 1.755 0.836 0.359 0.800 0.600 N 1.465 6 residues pruned to eliminate duplicates Z: 7 10.693 1.671 1.049 0.465 1.000 0.667 CA 1.322 Z: 18 21.416 1.879 0.842 0.761 0.941 0.647 CA 1.264 35 residues pruned to eliminate duplicates Z: 15 19.432 1.999 0.786 0.823 0.929 0.643 CA 1.184 15 residues pruned to eliminate duplicates Z: 51 33.162 2.051 0.779 0.491 0.900 0.600 CB 1.441 51 residues pruned to eliminate duplicates Z: 64 41.833 2.095 0.847 0.480 0.921 0.635 CA 1.510 64 residues pruned to eliminate duplicates Z: 44 31.459 2.069 0.833 0.495 0.930 0.651 CB 1.368 44 residues pruned to eliminate duplicates Z: 46 29.516 2.037 0.760 0.455 0.911 0.600 CB 1.410 46 residues pruned to eliminate duplicates Z: 56 34.725 2.038 0.940 0.447 0.855 0.636 CA 1.464 41 residues pruned to eliminate duplicates Z: 14 17.854 1.949 0.669 0.875 1.000 0.769 CA 1.107 14 residues pruned to eliminate duplicates Z: 48 29.179 2.027 0.831 0.499 0.830 0.596 CB 1.384 48 residues pruned to eliminate duplicates Z: 31 21.795 1.954 0.860 0.494 0.833 0.633 CB 1.322 31 residues pruned to eliminate duplicates Z: 30 25.262 2.019 0.795 0.496 0.931 0.517 CB 1.396 30 residues pruned to eliminate duplicates Z: 30 24.787 1.973 0.873 0.494 0.931 0.552 CB 1.345 30 residues pruned to eliminate duplicates Z: 24 26.237 2.097 0.865 0.652 0.913 0.609 CA 1.330 24 residues pruned to eliminate duplicates Z: 50 37.945 2.117 0.897 0.539 0.857 0.531 CA 1.515 50 residues pruned to eliminate duplicates Z: 22 17.186 2.036 0.621 0.464 0.857 0.476 CB 1.375 23 residues pruned to eliminate duplicates Z: 6 3.606 1.375 0.292 0.316 1.000 0.400 CA 1.113 6 residues pruned to eliminate duplicates Z: 56 34.412 2.098 0.638 0.499 0.927 0.527 CB 1.458 55 residues pruned to eliminate duplicates Z: 6 2.648 1.327 0.623 0.361 0.800 0.800 CA 0.798 6 residues pruned to eliminate duplicates Z: 54 30.992 2.132 0.617 0.488 0.830 0.547 CB 1.505 54 residues pruned to eliminate duplicates Z: 20 17.461 2.058 0.638 0.476 0.842 0.526 CA 1.447 20 residues pruned to eliminate duplicates Z: 24 17.112 1.981 0.644 0.493 0.913 0.435 CA 1.209 24 residues pruned to eliminate duplicates Z: 37 18.673 1.996 0.432 0.439 0.889 0.417 CB 1.304 26 residues pruned to eliminate duplicates Z: 10 9.805 2.079 0.630 0.723 0.778 0.444 CA 1.014 10 residues pruned to eliminate duplicates Z: 21 15.308 2.032 0.694 0.518 0.800 0.550 CA 1.221 21 residues pruned to eliminate duplicates Z: 57 30.860 2.103 0.542 0.458 0.929 0.518 CA 1.429 57 residues pruned to eliminate duplicates Z: 42 28.441 2.116 0.594 0.574 0.878 0.561 CA 1.396 42 residues pruned to eliminate duplicates Z: 55 34.016 2.115 0.702 0.495 0.907 0.556 CA 1.425 55 residues pruned to eliminate duplicates Z: 20 12.867 2.055 0.507 0.509 0.737 0.474 CA 1.282 20 residues pruned to eliminate duplicates Z: 22 14.782 1.948 0.542 0.469 0.952 0.619 CA 1.164 22 residues pruned to eliminate duplicates Z: 15 12.034 2.074 0.555 0.510 0.786 0.357 CA 1.257 15 residues pruned to eliminate duplicates Z: 55 32.751 2.095 0.669 0.473 0.907 0.519 CA 1.444 55 residues pruned to eliminate duplicates Z: 34 27.771 2.184 0.535 0.481 0.939 0.545 CA 1.564 34 residues pruned to eliminate duplicates Z: 34 22.427 2.073 0.596 0.540 0.879 0.515 CA 1.291 34 residues pruned to eliminate duplicates Z: 42 28.289 2.123 0.588 0.555 0.854 0.537 CA 1.455 42 residues pruned to eliminate duplicates Z: 55 29.788 2.099 0.636 0.470 0.852 0.407 CA 1.428 55 residues pruned to eliminate duplicates Z: 51 32.792 2.119 0.517 0.513 0.920 0.500 CB 1.547 51 residues pruned to eliminate duplicates Z: 55 31.218 2.116 0.491 0.482 0.907 0.481 CA 1.511 55 residues pruned to eliminate duplicates Z: 55 33.452 2.118 0.629 0.479 0.889 0.574 CA 1.516 55 residues pruned to eliminate duplicates Z: 35 26.290 2.145 0.655 0.507 0.824 0.588 CB 1.532 35 residues pruned to eliminate duplicates Z: 36 27.270 2.138 0.630 0.503 0.857 0.486 CA 1.539 36 residues pruned to eliminate duplicates Z: 55 32.396 2.123 0.599 0.487 0.926 0.500 CA 1.422 55 residues pruned to eliminate duplicates Z: 22 28.947 2.190 0.702 0.642 1.000 0.524 CA 1.484 22 residues pruned to eliminate duplicates Z: 56 33.558 2.089 0.737 0.471 0.909 0.455 CA 1.413 56 residues pruned to eliminate duplicates Z: 56 32.602 2.100 0.685 0.491 0.873 0.436 CB 1.437 56 residues pruned to eliminate duplicates Z: 55 35.549 2.131 0.645 0.481 0.926 0.556 CB 1.519 55 residues pruned to eliminate duplicates Z: 60 30.949 2.063 0.647 0.465 0.881 0.424 CB 1.395 60 residues pruned to eliminate duplicates Z: 42 32.113 2.086 0.675 0.550 0.951 0.390 CB 1.437 42 residues pruned to eliminate duplicates Z: 42 31.733 2.101 0.726 0.583 0.878 0.366 CA 1.437 42 residues pruned to eliminate duplicates Z: 56 34.469 2.118 0.633 0.474 0.927 0.436 CB 1.487 56 residues pruned to eliminate duplicates Z: 28 17.216 1.914 0.535 0.379 0.889 0.519 CA 1.444 23 residues pruned to eliminate duplicates Z: 6 3.725 1.505 0.377 0.372 0.800 0.400 CA 1.152 6 residues pruned to eliminate duplicates Z: 47 32.954 2.101 0.758 0.496 0.891 0.435 CB 1.482 47 residues pruned to eliminate duplicates Z: 58 31.386 2.065 0.669 0.470 0.842 0.456 CA 1.477 58 residues pruned to eliminate duplicates Z: 15 13.275 1.986 0.512 0.378 1.000 0.571 CB 1.346 20 residues pruned to eliminate duplicates Z: 6 5.333 1.610 0.684 0.345 1.000 0.600 CA 1.041 6 residues pruned to eliminate duplicates Z: 13 18.619 2.162 0.792 0.443 1.000 0.500 CB 1.471 14 residues pruned to eliminate duplicates Z: 7 2.189 1.221 0.610 0.280 0.833 0.333 CA 0.700 Z: 6 4.276 1.761 0.890 0.249 0.800 0.400 CB 0.959 6 residues pruned to eliminate duplicates Z: 77 48.277 2.157 0.650 0.594 0.908 0.566 CB 1.566 84 residues pruned to eliminate duplicates Z: 17 16.620 2.140 0.495 0.462 0.938 0.438 CB 1.440 17 residues pruned to eliminate duplicates Z: 115 60.065 2.157 0.733 0.593 0.912 0.570 CB 1.510 115 residues pruned to eliminate duplicates Z: 79 48.918 2.139 0.640 0.581 0.936 0.513 CB 1.560 79 residues pruned to eliminate duplicates Z: 30 31.737 2.246 0.660 0.524 0.931 0.448 CB 1.658 30 residues pruned to eliminate duplicates Z: 104 55.192 2.111 0.731 0.571 0.903 0.660 CB 1.539 104 residues pruned to eliminate duplicates Z: 118 67.420 2.181 0.758 0.610 0.932 0.675 CB 1.572 118 residues pruned to eliminate duplicates Z: 103 55.842 2.114 0.709 0.555 0.931 0.608 CB 1.558 103 residues pruned to eliminate duplicates Z: 17 17.601 2.120 0.742 0.491 0.875 0.688 CB 1.374 17 residues pruned to eliminate duplicates Z: 98 52.459 2.100 0.758 0.591 0.918 0.588 CB 1.441 98 residues pruned to eliminate duplicates Z: 55 39.234 2.131 0.672 0.546 0.944 0.611 CB 1.517 55 residues pruned to eliminate duplicates Z: 83 49.794 2.116 0.713 0.562 0.939 0.671 CB 1.521 83 residues pruned to eliminate duplicates Z: 95 52.843 2.118 0.793 0.599 0.904 0.532 CB 1.444 95 residues pruned to eliminate duplicates Z: 17 12.382 2.100 0.525 0.406 0.875 0.688 CB 1.219 17 residues pruned to eliminate duplicates Z: 130 68.905 2.155 0.812 0.589 0.930 0.620 CB 1.534 132 residues pruned to eliminate duplicates Z: 8 7.012 1.891 0.336 0.513 0.857 0.571 CB 1.208 8 residues pruned to eliminate duplicates Z: 104 52.851 2.119 0.629 0.575 0.913 0.602 CA 1.538 104 residues pruned to eliminate duplicates Z: 55 32.830 2.037 0.640 0.551 0.870 0.463 CA 1.462 55 residues pruned to eliminate duplicates Z: 85 53.374 2.132 0.751 0.617 0.929 0.595 CA 1.503 85 residues pruned to eliminate duplicates Z: 117 72.513 2.187 0.803 0.615 0.948 0.647 CB 1.615 117 residues pruned to eliminate duplicates Z: 106 60.577 2.141 0.731 0.607 0.924 0.695 CA 1.560 106 residues pruned to eliminate duplicates Z: 108 64.806 2.130 0.838 0.593 0.944 0.626 CA 1.551 108 residues pruned to eliminate duplicates Z: 61 49.588 2.176 0.719 0.576 0.983 0.650 CA 1.617 61 residues pruned to eliminate duplicates Z: 105 63.188 2.153 0.751 0.615 0.942 0.712 CB 1.564 105 residues pruned to eliminate duplicates Z: 25 29.585 2.125 0.861 0.614 0.917 0.625 CA 1.495 25 residues pruned to eliminate duplicates Z: 16 27.582 2.145 0.830 0.718 0.933 0.667 CA 1.596 16 residues pruned to eliminate duplicates Z: 61 47.452 2.168 0.757 0.560 0.950 0.633 CA 1.598 61 residues pruned to eliminate duplicates Z: 102 63.003 2.131 0.824 0.591 0.941 0.644 CA 1.572 102 residues pruned to eliminate duplicates Z: 131 71.527 2.137 0.842 0.612 0.931 0.608 CB 1.539 131 residues pruned to eliminate duplicates Z: 54 42.246 2.152 0.709 0.537 0.943 0.736 CB 1.612 54 residues pruned to eliminate duplicates Z: 24 32.646 2.149 0.895 0.605 0.913 0.435 CB 1.657 24 residues pruned to eliminate duplicates Z: 76 60.701 2.162 0.944 0.661 0.920 0.627 CA 1.561 76 residues pruned to eliminate duplicates Z: 116 64.851 2.142 0.828 0.593 0.939 0.557 CB 1.505 118 residues pruned to eliminate duplicates Z: 19 28.256 2.044 0.911 0.713 0.944 0.667 CA 1.488 19 residues pruned to eliminate duplicates Z: 102 59.458 2.131 0.769 0.574 0.931 0.683 CA 1.569 102 residues pruned to eliminate duplicates Z: 103 63.067 2.138 0.808 0.615 0.931 0.569 CB 1.556 103 residues pruned to eliminate duplicates Z: 23 31.045 2.128 1.059 0.635 0.864 0.682 CA 1.541 23 residues pruned to eliminate duplicates Z: 131 65.859 2.129 0.778 0.615 0.923 0.662 CB 1.482 131 residues pruned to eliminate duplicates Z: 131 66.702 2.152 0.763 0.593 0.923 0.677 CB 1.528 131 residues pruned to eliminate duplicates Z: 54 44.142 2.146 0.764 0.554 0.962 0.642 CB 1.579 54 residues pruned to eliminate duplicates Z: 40 40.418 2.132 0.922 0.666 0.923 0.590 CA 1.467 40 residues pruned to eliminate duplicates Z: 76 59.759 2.143 0.937 0.658 0.960 0.653 CA 1.495 76 residues pruned to eliminate duplicates Z: 20 23.460 2.103 0.497 0.725 1.000 0.632 CA 1.396 20 residues pruned to eliminate duplicates Z: 92 56.739 2.125 0.814 0.606 0.934 0.648 CA 1.493 92 residues pruned to eliminate duplicates Z: 120 73.765 2.175 0.880 0.610 0.950 0.597 CA 1.569 120 residues pruned to eliminate duplicates Z: 120 73.264 2.173 0.823 0.619 0.958 0.672 CB 1.582 120 residues pruned to eliminate duplicates Z: 73 47.598 2.133 0.712 0.640 0.931 0.667 CA 1.448 73 residues pruned to eliminate duplicates Z: 129 68.789 2.139 0.839 0.599 0.930 0.633 CB 1.512 129 residues pruned to eliminate duplicates Z: 82 60.962 2.166 0.880 0.630 0.938 0.580 CA 1.569 82 residues pruned to eliminate duplicates Z: 105 68.326 2.158 0.879 0.613 0.952 0.683 CB 1.558 105 residues pruned to eliminate duplicates Z: 132 68.986 2.135 0.851 0.594 0.924 0.603 CB 1.509 132 residues pruned to eliminate duplicates Z: 107 60.265 2.146 0.791 0.598 0.925 0.651 CA 1.500 107 residues pruned to eliminate duplicates Z: 77 53.602 2.120 0.855 0.652 0.921 0.645 CA 1.474 77 residues pruned to eliminate duplicates Z: 104 66.319 2.168 0.821 0.604 0.951 0.718 CA 1.575 104 residues pruned to eliminate duplicates Z: 91 56.807 2.122 0.798 0.616 0.933 0.567 CA 1.507 91 residues pruned to eliminate duplicates Z: 50 40.185 2.106 0.753 0.619 0.918 0.653 CA 1.513 50 residues pruned to eliminate duplicates Z: 128 65.276 2.141 0.828 0.589 0.906 0.646 CB 1.501 128 residues pruned to eliminate duplicates Z: 104 60.591 2.147 0.762 0.610 0.922 0.699 CA 1.541 104 residues pruned to eliminate duplicates Z: 45 40.620 2.162 0.990 0.598 0.886 0.659 CA 1.462 45 residues pruned to eliminate duplicates Z: 106 59.652 2.135 0.770 0.609 0.924 0.733 CA 1.503 106 residues pruned to eliminate duplicates Z: 74 63.425 2.179 0.998 0.665 0.945 0.699 CB 1.548 74 residues pruned to eliminate duplicates Z: 71 58.360 2.199 0.833 0.642 0.971 0.671 CA 1.560 71 residues pruned to eliminate duplicates Z: 106 60.593 2.139 0.750 0.593 0.943 0.686 CB 1.532 106 residues pruned to eliminate duplicates Z: 76 61.066 2.159 0.952 0.659 0.947 0.707 CB 1.524 76 residues pruned to eliminate duplicates Z: 108 62.347 2.130 0.783 0.604 0.963 0.710 CA 1.492 108 residues pruned to eliminate duplicates Z: 75 56.392 2.153 0.912 0.651 0.932 0.716 CA 1.483 75 residues pruned to eliminate duplicates Z: 76 58.787 2.145 0.947 0.656 0.947 0.693 CA 1.485 76 residues pruned to eliminate duplicates Z: 77 50.811 2.128 0.803 0.648 0.908 0.697 CA 1.457 77 residues pruned to eliminate duplicates Z: 104 62.183 2.165 0.802 0.606 0.903 0.650 CA 1.572 104 residues pruned to eliminate duplicates Z: 39 36.678 2.092 0.900 0.581 0.921 0.684 CA 1.503 39 residues pruned to eliminate duplicates Z: 105 69.828 2.159 0.866 0.620 0.981 0.721 CA 1.547 105 residues pruned to eliminate duplicates Z: 37 40.148 2.161 0.982 0.596 0.917 0.667 CA 1.556 37 residues pruned to eliminate duplicates Z: 36 36.248 2.143 0.990 0.604 0.914 0.714 CA 1.423 36 residues pruned to eliminate duplicates Z: 84 56.405 2.157 0.761 0.634 0.928 0.663 CA 1.549 84 residues pruned to eliminate duplicates Z: 118 71.942 2.185 0.810 0.612 0.949 0.658 CB 1.594 118 residues pruned to eliminate duplicates Z: 104 60.876 2.161 0.818 0.605 0.883 0.641 CA 1.565 104 residues pruned to eliminate duplicates Z: 63 49.838 2.164 0.885 0.628 0.919 0.758 CA 1.496 63 residues pruned to eliminate duplicates Z: 37 41.043 2.160 0.910 0.648 0.944 0.694 CB 1.530 37 residues pruned to eliminate duplicates Z: 69 47.668 2.100 0.820 0.594 0.926 0.676 CB 1.492 69 residues pruned to eliminate duplicates Z: 36 36.756 2.176 0.860 0.600 0.943 0.743 CA 1.479 36 residues pruned to eliminate duplicates Z: 35 43.296 2.199 0.983 0.645 0.971 0.735 CA 1.532 35 residues pruned to eliminate duplicates Z: 89 62.557 2.155 0.882 0.621 0.943 0.580 CA 1.555 89 residues pruned to eliminate duplicates Z: 107 62.583 2.122 0.804 0.609 0.943 0.689 CB 1.518 107 residues pruned to eliminate duplicates Z: 14 9.363 1.764 1.074 0.354 0.692 0.308 CA 1.200 14 residues pruned to eliminate duplicates Z: 105 65.860 2.147 0.863 0.613 0.942 0.683 CA 1.539 106 residues pruned to eliminate duplicates Z: 14 28.257 2.011 1.169 0.893 1.000 0.385 CA 1.289 14 residues pruned to eliminate duplicates Z: 38 41.685 2.136 0.986 0.648 0.946 0.649 CA 1.488 38 residues pruned to eliminate duplicates Z: 34 43.756 2.193 1.023 0.626 0.939 0.697 CA 1.624 34 residues pruned to eliminate duplicates Z: 105 67.170 2.160 0.852 0.612 0.952 0.673 CA 1.555 105 residues pruned to eliminate duplicates Z: 39 38.998 2.122 0.901 0.605 0.921 0.605 CA 1.541 39 residues pruned to eliminate duplicates Z: 123 68.380 2.145 0.785 0.597 0.951 0.623 CB 1.550 123 residues pruned to eliminate duplicates Z: 38 38.493 2.120 0.890 0.627 0.946 0.838 CA 1.481 38 residues pruned to eliminate duplicates Z: 38 39.538 2.133 0.965 0.631 0.919 0.676 CA 1.492 38 residues pruned to eliminate duplicates Z: 104 67.822 2.162 0.866 0.604 0.951 0.709 CA 1.577 104 residues pruned to eliminate duplicates Z: 8 18.843 1.988 1.280 0.655 1.000 0.714 CB 1.360 8 residues pruned to eliminate duplicates Z: 8 9.010 1.837 0.668 0.489 1.000 0.429 CB 1.124 8 residues pruned to eliminate duplicates Z: 30 28.363 2.228 0.480 0.589 0.931 0.586 CB 1.574 30 residues pruned to eliminate duplicates Z: 19 19.854 2.101 0.741 0.603 0.833 0.444 CB 1.392 19 residues pruned to eliminate duplicates Z: 41 29.775 2.177 0.614 0.526 0.850 0.450 CB 1.537 41 residues pruned to eliminate duplicates Z: 126 64.874 2.160 0.767 0.600 0.904 0.592 CB 1.529 126 residues pruned to eliminate duplicates Z: 27 32.901 2.124 1.138 0.627 0.923 0.538 CB 1.366 27 residues pruned to eliminate duplicates Z: 16 29.726 2.218 0.859 0.777 1.000 0.533 CB 1.458 16 residues pruned to eliminate duplicates Z: 26 22.939 2.082 0.946 0.519 0.840 0.360 CB 1.323 17 residues pruned to eliminate duplicates Z: 11 35.417 2.420 0.914 0.906 1.000 0.700 CB 1.720 7 residues pruned to eliminate duplicates Z: 13 28.369 2.102 0.793 0.899 1.000 0.583 CB 1.553 13 residues pruned to eliminate duplicates Z: 17 24.358 2.183 0.842 0.714 0.875 0.312 CB 1.426 17 residues pruned to eliminate duplicates Z: 14 32.331 2.313 0.905 0.776 0.923 0.538 CB 1.729 14 residues pruned to eliminate duplicates Z: 16 34.259 2.172 0.980 0.792 1.000 0.400 CB 1.592 13 residues pruned to eliminate duplicates Z: 14 28.052 2.200 0.924 0.780 0.923 0.538 CA 1.556 14 residues pruned to eliminate duplicates Z: 24 28.909 2.145 0.992 0.634 0.913 0.348 CB 1.362 16 residues pruned to eliminate duplicates 243 residues left after pruning, divided into chains as follows: A: 29 B: 63 C: 23 D: 128 CC for partial structure against native data = 39.98 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.480, Connect. = 0.741 for dens.mod. cycle 1 = 0.300, Contrast = 0.546, Connect. = 0.765 for dens.mod. cycle 2 = 0.300, Contrast = 0.658, Connect. = 0.796 for dens.mod. cycle 3 = 0.300, Contrast = 0.665, Connect. = 0.796 for dens.mod. cycle 4 = 0.300, Contrast = 0.674, Connect. = 0.798 for dens.mod. cycle 5 = 0.300, Contrast = 0.678, Connect. = 0.799 for dens.mod. cycle 6 = 0.300, Contrast = 0.682, Connect. = 0.801 for dens.mod. cycle 7 = 0.300, Contrast = 0.684, Connect. = 0.802 for dens.mod. cycle 8 = 0.300, Contrast = 0.685, Connect. = 0.803 for dens.mod. cycle 9 = 0.300, Contrast = 0.686, Connect. = 0.803 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1788 peaks > 0.5 sigma used to seed fragment search Space for about 391 unique residues taking solvent into account 338 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 16.938 2.017 0.438 0.875 1.000 0.769 CA 1.178 B: 16 30.442 2.159 0.757 0.835 1.000 0.867 CA 1.552 C: 17 25.449 1.988 0.696 0.847 1.000 0.750 CA 1.402 17 residues pruned to eliminate duplicates D: 119 73.473 2.193 0.823 0.615 0.949 0.576 CB 1.599 30 residues pruned to eliminate duplicates E: 16 29.140 2.154 0.701 0.829 1.000 0.800 CA 1.546 16 residues pruned to eliminate duplicates F: 10 31.645 2.224 1.218 0.907 1.000 0.778 CA 1.519 10 residues pruned to eliminate duplicates G: 31 33.458 2.240 0.766 0.576 0.933 0.533 CB 1.538 31 residues pruned to eliminate duplicates H: 55 31.867 2.091 0.702 0.499 0.870 0.352 CB 1.402 I: 13 24.236 2.135 0.899 0.833 0.917 0.583 CA 1.412 13 residues pruned to eliminate duplicates J: 10 24.842 2.187 1.039 0.881 0.889 0.556 CA 1.513 10 residues pruned to eliminate duplicates K: 13 24.699 2.128 0.847 0.800 0.833 0.417 CB 1.674 13 residues pruned to eliminate duplicates L: 16 30.366 2.117 0.804 0.839 1.000 0.600 CA 1.533 16 residues pruned to eliminate duplicates M: 11 17.293 1.945 0.999 0.662 0.900 0.800 CA 1.345 N: 14 23.333 2.101 0.654 0.882 0.923 0.615 CA 1.460 14 residues pruned to eliminate duplicates O: 14 31.036 2.088 1.096 0.897 0.923 0.385 CB 1.525 14 residues pruned to eliminate duplicates P: 10 14.588 1.874 0.732 0.839 0.889 0.778 CA 1.259 10 residues pruned to eliminate duplicates Q: 120 67.977 2.187 0.744 0.613 0.924 0.613 CA 1.588 120 residues pruned to eliminate duplicates R: 14 27.607 2.093 0.963 0.904 0.923 0.692 CA 1.438 14 residues pruned to eliminate duplicates S: 10 24.184 2.077 0.742 0.879 1.000 0.778 CA 1.616 10 residues pruned to eliminate duplicates T: 27 21.511 2.095 0.843 0.348 0.846 0.615 CA 1.522 U: 63 44.740 2.134 0.753 0.611 0.968 0.726 CA 1.413 62 residues pruned to eliminate duplicates V: 13 21.814 2.152 0.782 0.910 0.917 0.833 CA 1.270 13 residues pruned to eliminate duplicates W: 11 14.374 1.864 0.734 0.642 0.900 0.500 CB 1.369 11 residues pruned to eliminate duplicates X: 12 19.030 2.229 0.211 0.912 1.000 0.909 CA 1.505 12 residues pruned to eliminate duplicates Y: 12 27.528 2.064 0.996 0.927 1.000 0.818 CA 1.412 12 residues pruned to eliminate duplicates Z: 72 43.143 2.108 0.769 0.527 0.873 0.493 CB 1.530 62 residues pruned to eliminate duplicates Z: 16 13.227 2.070 0.479 0.447 0.867 0.533 CB 1.359 16 residues pruned to eliminate duplicates Z: 15 24.206 1.982 0.981 0.819 0.857 0.714 CA 1.457 Z: 16 25.496 2.043 0.669 0.829 1.000 0.800 CA 1.453 16 residues pruned to eliminate duplicates Z: 15 19.119 1.882 1.038 0.860 0.857 0.714 CA 1.143 15 residues pruned to eliminate duplicates Z: 14 20.154 1.912 0.881 0.862 0.846 0.615 CA 1.349 14 residues pruned to eliminate duplicates Z: 14 29.343 2.021 1.090 0.911 1.000 0.846 CA 1.365 21 residues pruned to eliminate duplicates Z: 11 19.616 2.004 0.968 0.912 0.900 0.400 CB 1.238 11 residues pruned to eliminate duplicates Z: 18 8.560 1.843 0.535 0.317 0.824 0.412 CB 1.090 18 residues pruned to eliminate duplicates Z: 14 24.293 2.038 0.763 0.874 1.000 0.615 CA 1.365 14 residues pruned to eliminate duplicates Z: 16 39.267 2.165 1.185 0.844 1.000 1.000 CA 1.594 16 residues pruned to eliminate duplicates Z: 12 20.155 2.113 0.414 0.936 1.000 1.000 CA 1.417 12 residues pruned to eliminate duplicates Z: 38 30.715 2.127 0.692 0.589 0.838 0.324 CB 1.538 38 residues pruned to eliminate duplicates Z: 119 73.149 2.201 0.830 0.618 0.958 0.678 CA 1.561 119 residues pruned to eliminate duplicates Z: 21 23.825 1.979 0.665 0.850 0.950 0.750 CB 1.261 21 residues pruned to eliminate duplicates Z: 10 23.418 2.184 1.045 0.863 0.889 0.778 CA 1.442 10 residues pruned to eliminate duplicates Z: 10 14.587 1.922 0.553 0.715 0.889 0.667 CB 1.508 10 residues pruned to eliminate duplicates Z: 15 19.355 1.917 0.844 0.831 0.929 0.714 CB 1.184 15 residues pruned to eliminate duplicates Z: 11 10.713 1.896 0.441 0.642 0.800 0.700 CA 1.358 11 residues pruned to eliminate duplicates Z: 16 29.882 2.104 0.813 0.855 1.000 0.867 CA 1.493 16 residues pruned to eliminate duplicates Z: 25 27.254 2.137 0.861 0.588 0.875 0.458 CB 1.470 25 residues pruned to eliminate duplicates Z: 13 22.246 2.060 0.895 0.917 0.917 0.833 CA 1.266 13 residues pruned to eliminate duplicates Z: 19 18.800 2.000 0.714 0.771 0.778 0.611 CB 1.307 19 residues pruned to eliminate duplicates Z: 37 23.323 2.050 0.661 0.455 0.778 0.389 CB 1.538 37 residues pruned to eliminate duplicates Z: 14 26.992 1.967 1.115 0.887 0.923 0.769 CA 1.406 14 residues pruned to eliminate duplicates Z: 20 23.260 1.997 0.648 0.820 1.000 0.526 CA 1.228 20 residues pruned to eliminate duplicates Z: 55 34.177 2.126 0.668 0.486 0.889 0.556 CB 1.496 55 residues pruned to eliminate duplicates Z: 56 31.979 2.091 0.678 0.483 0.855 0.509 CB 1.462 56 residues pruned to eliminate duplicates Z: 12 27.249 2.127 0.693 0.926 1.000 0.909 CA 1.600 12 residues pruned to eliminate duplicates Z: 16 36.844 2.165 0.978 0.865 1.000 0.800 CA 1.627 16 residues pruned to eliminate duplicates Z: 11 12.124 1.722 1.064 0.584 0.900 0.600 CA 1.106 11 residues pruned to eliminate duplicates Z: 19 14.002 1.812 0.716 0.333 0.944 0.389 CB 1.349 19 residues pruned to eliminate duplicates Z: 64 47.371 2.126 0.880 0.605 0.921 0.651 CB 1.469 58 residues pruned to eliminate duplicates Z: 24 25.454 2.091 0.784 0.535 0.913 0.522 CB 1.506 24 residues pruned to eliminate duplicates Z: 13 15.334 2.062 0.562 0.827 0.833 0.833 CA 1.242 13 residues pruned to eliminate duplicates Z: 35 22.858 2.040 0.719 0.367 0.882 0.500 CB 1.461 33 residues pruned to eliminate duplicates Z: 20 19.698 2.010 0.447 0.855 0.947 0.789 CB 1.211 20 residues pruned to eliminate duplicates Z: 19 22.863 2.052 0.527 0.835 1.000 0.833 CB 1.288 19 residues pruned to eliminate duplicates Z: 12 20.143 1.936 0.947 0.799 0.909 0.636 CA 1.364 12 residues pruned to eliminate duplicates Z: 10 27.615 2.184 1.213 0.898 0.889 0.444 CA 1.533 10 residues pruned to eliminate duplicates Z: 20 11.226 1.837 0.532 0.300 1.000 0.579 CB 1.145 15 residues pruned to eliminate duplicates Z: 10 26.767 2.069 1.073 0.898 1.000 0.889 CA 1.488 10 residues pruned to eliminate duplicates Z: 82 59.546 2.161 0.856 0.652 0.938 0.630 CA 1.527 82 residues pruned to eliminate duplicates Z: 11 11.112 1.882 0.600 0.693 0.800 0.700 CA 1.223 11 residues pruned to eliminate duplicates Z: 26 30.784 2.113 0.904 0.571 0.960 0.440 CB 1.488 26 residues pruned to eliminate duplicates Z: 15 22.785 1.918 0.873 0.823 0.929 0.714 CA 1.381 15 residues pruned to eliminate duplicates Z: 21 11.877 1.843 0.572 0.418 0.900 0.550 CB 1.110 21 residues pruned to eliminate duplicates Z: 15 20.270 1.897 0.775 0.831 0.857 0.500 CA 1.410 15 residues pruned to eliminate duplicates Z: 11 10.599 1.975 0.646 0.355 1.000 0.600 CB 1.206 11 residues pruned to eliminate duplicates Z: 22 14.283 1.938 0.577 0.428 0.810 0.333 CB 1.358 22 residues pruned to eliminate duplicates Z: 14 26.931 1.966 1.072 0.914 0.923 0.769 CA 1.405 15 residues pruned to eliminate duplicates Z: 52 31.989 2.075 0.622 0.553 0.882 0.451 CB 1.432 52 residues pruned to eliminate duplicates Z: 101 51.277 2.135 0.704 0.530 0.920 0.600 CB 1.488 101 residues pruned to eliminate duplicates Z: 14 25.576 1.946 0.978 0.907 0.923 0.846 CA 1.419 14 residues pruned to eliminate duplicates Z: 10 11.371 1.898 0.447 0.735 0.889 0.889 CA 1.257 10 residues pruned to eliminate duplicates Z: 14 19.985 1.974 0.802 0.879 0.923 0.538 CB 1.224 14 residues pruned to eliminate duplicates Z: 13 25.905 2.128 0.820 0.901 1.000 0.667 CA 1.378 13 residues pruned to eliminate duplicates Z: 68 45.781 2.070 0.892 0.530 0.955 0.746 CB 1.452 44 residues pruned to eliminate duplicates Z: 15 22.534 1.816 1.081 0.818 1.000 0.643 CA 1.209 15 residues pruned to eliminate duplicates Z: 65 43.678 2.101 0.950 0.511 0.906 0.672 CB 1.453 68 residues pruned to eliminate duplicates Z: 21 16.315 2.067 0.511 0.495 0.850 0.500 CB 1.382 21 residues pruned to eliminate duplicates Z: 114 69.594 2.181 0.859 0.589 0.947 0.681 CB 1.566 114 residues pruned to eliminate duplicates Z: 47 37.003 2.099 0.931 0.483 0.913 0.696 CB 1.499 47 residues pruned to eliminate duplicates Z: 121 68.934 2.175 0.771 0.610 0.950 0.683 CA 1.549 121 residues pruned to eliminate duplicates Z: 9 10.595 1.751 0.469 0.799 1.000 0.625 CA 1.121 9 residues pruned to eliminate duplicates Z: 13 23.646 2.054 1.003 0.893 0.917 0.583 CA 1.299 13 residues pruned to eliminate duplicates Z: 12 23.180 2.034 0.903 0.892 0.909 0.455 CA 1.427 12 residues pruned to eliminate duplicates Z: 57 46.979 2.158 0.739 0.622 0.946 0.571 CB 1.575 57 residues pruned to eliminate duplicates Z: 27 24.013 2.087 0.697 0.543 0.885 0.538 CB 1.442 27 residues pruned to eliminate duplicates Z: 11 17.736 2.039 0.334 0.860 1.000 0.800 CA 1.516 11 residues pruned to eliminate duplicates 8 1.639 1.465 0.027 0.214 0.857 0.429 CB 0.672 ? Z: 8 3.872 1.570 0.643 0.458 0.571 0.286 CB 1.036 8 residues pruned to eliminate duplicates Z: 13 20.432 2.034 0.922 0.903 0.917 0.917 CA 1.174 13 residues pruned to eliminate duplicates Z: 19 19.155 2.015 0.390 0.801 0.944 0.389 CA 1.311 19 residues pruned to eliminate duplicates Z: 47 31.682 2.083 0.699 0.544 0.848 0.478 CB 1.492 47 residues pruned to eliminate duplicates Z: 10 5.189 1.782 0.102 0.560 1.000 0.889 CB 0.831 10 residues pruned to eliminate duplicates Z: 43 34.528 2.085 0.783 0.556 0.929 0.405 CB 1.461 43 residues pruned to eliminate duplicates Z: 7 12.459 2.048 0.593 0.833 1.000 0.667 CA 1.169 7 residues pruned to eliminate duplicates Z: 22 21.190 2.109 0.644 0.416 0.952 0.571 CB 1.528 22 residues pruned to eliminate duplicates Z: 10 24.524 2.128 0.796 0.910 1.000 0.778 CB 1.517 10 residues pruned to eliminate duplicates Z: 103 63.658 2.160 0.832 0.624 0.922 0.667 CA 1.538 103 residues pruned to eliminate duplicates Z: 20 22.121 1.985 0.569 0.798 1.000 0.579 CA 1.256 20 residues pruned to eliminate duplicates Z: 13 15.201 1.986 0.306 0.814 0.917 0.500 CB 1.404 13 residues pruned to eliminate duplicates Z: 72 54.071 2.133 0.930 0.552 0.930 0.577 CB 1.595 72 residues pruned to eliminate duplicates Z: 12 18.043 2.169 0.425 0.860 0.909 0.818 CA 1.424 12 residues pruned to eliminate duplicates Z: 8 16.017 2.219 0.285 0.867 1.000 0.571 CA 1.552 8 residues pruned to eliminate duplicates Z: 20 19.088 1.937 0.696 0.748 0.895 0.737 CB 1.193 20 residues pruned to eliminate duplicates Z: 6 7.601 1.628 0.437 0.785 0.800 0.600 N 1.414 6 residues pruned to eliminate duplicates Z: 14 12.781 1.941 0.131 0.893 1.000 0.846 CA 1.160 14 residues pruned to eliminate duplicates Z: 14 27.931 2.106 0.888 0.883 0.923 0.846 CA 1.525 14 residues pruned to eliminate duplicates Z: 130 66.631 2.145 0.776 0.582 0.915 0.612 CA 1.556 130 residues pruned to eliminate duplicates Z: 12 21.103 2.215 0.496 0.912 1.000 0.909 CA 1.360 12 residues pruned to eliminate duplicates Z: 7 12.039 1.734 1.334 0.671 0.833 0.500 CA 1.244 7 residues pruned to eliminate duplicates Z: 10 19.978 2.021 0.737 0.876 1.000 0.889 CA 1.379 10 residues pruned to eliminate duplicates Z: 8 5.229 1.853 0.312 0.423 0.857 0.714 CB 1.028 Z: 33 34.219 2.250 0.839 0.522 0.938 0.656 CB 1.526 33 residues pruned to eliminate duplicates Z: 132 75.681 2.150 0.912 0.596 0.947 0.588 CB 1.550 129 residues pruned to eliminate duplicates Z: 25 23.206 2.131 0.654 0.478 0.875 0.542 CB 1.571 25 residues pruned to eliminate duplicates Z: 14 24.354 2.002 0.644 0.876 1.000 0.923 CA 1.492 14 residues pruned to eliminate duplicates Z: 8 4.311 1.702 -0.079 0.542 0.857 0.714 CB 1.164 Z: 6 4.299 1.618 0.400 0.671 0.600 0.400 CA 1.208 6 residues pruned to eliminate duplicates Z: 13 31.844 2.110 1.056 0.895 1.000 0.250 CA 1.518 13 residues pruned to eliminate duplicates Z: 15 5.500 1.758 0.144 0.433 0.643 0.286 CB 1.219 7 residues pruned to eliminate duplicates Z: 21 18.883 2.007 0.698 0.528 0.900 0.500 CB 1.340 21 residues pruned to eliminate duplicates Z: 14 25.371 2.027 0.861 0.892 1.000 0.769 CA 1.340 14 residues pruned to eliminate duplicates Z: 132 67.487 2.130 0.846 0.593 0.924 0.580 CB 1.485 132 residues pruned to eliminate duplicates Z: 99 63.169 2.156 0.845 0.599 0.959 0.663 CB 1.521 99 residues pruned to eliminate duplicates Z: 8 6.118 1.705 0.133 0.422 1.000 0.571 CA 1.299 8 residues pruned to eliminate duplicates Z: 14 23.837 2.024 0.685 0.877 1.000 0.769 CA 1.408 14 residues pruned to eliminate duplicates Z: 15 12.657 1.889 0.368 0.499 0.929 0.643 CB 1.411 15 residues pruned to eliminate duplicates Z: 18 10.031 1.905 0.514 0.319 0.765 0.529 CB 1.346 18 residues pruned to eliminate duplicates Z: 12 12.911 1.935 0.688 0.604 0.818 0.727 CB 1.319 12 residues pruned to eliminate duplicates Z: 24 18.057 2.006 0.701 0.369 0.913 0.565 CB 1.391 29 residues pruned to eliminate duplicates Z: 54 36.302 2.149 0.666 0.540 0.868 0.509 CB 1.543 55 residues pruned to eliminate duplicates Z: 16 33.045 2.077 1.124 0.854 0.867 0.400 CB 1.649 16 residues pruned to eliminate duplicates Z: 18 13.565 1.812 0.675 0.464 0.824 0.529 CB 1.366 16 residues pruned to eliminate duplicates Z: 10 8.811 1.968 0.401 0.720 0.778 0.556 CA 1.122 10 residues pruned to eliminate duplicates Z: 102 66.115 2.157 0.836 0.607 0.931 0.614 CA 1.612 102 residues pruned to eliminate duplicates Z: 52 35.403 2.075 0.792 0.477 0.961 0.686 CB 1.420 52 residues pruned to eliminate duplicates Z: 17 6.691 1.587 0.362 0.432 0.875 0.375 CB 0.949 16 residues pruned to eliminate duplicates Z: 10 11.141 1.888 0.959 0.781 0.889 0.444 CB 0.882 10 residues pruned to eliminate duplicates Z: 15 22.288 1.931 0.741 0.851 0.929 0.643 CA 1.412 15 residues pruned to eliminate duplicates Z: 12 16.738 2.062 0.412 0.915 1.000 0.818 CB 1.226 12 residues pruned to eliminate duplicates Z: 22 16.280 1.999 0.743 0.477 0.762 0.571 CB 1.371 22 residues pruned to eliminate duplicates Z: 21 19.359 2.047 0.928 0.471 0.850 0.450 CB 1.328 21 residues pruned to eliminate duplicates Z: 14 30.490 2.020 0.986 0.879 1.000 0.692 CA 1.528 14 residues pruned to eliminate duplicates Z: 10 26.373 2.151 1.070 0.889 0.889 0.667 CA 1.599 10 residues pruned to eliminate duplicates Z: 24 32.923 2.305 0.797 0.597 0.957 0.739 CB 1.580 24 residues pruned to eliminate duplicates Z: 47 37.610 2.168 0.833 0.541 0.913 0.630 CB 1.468 47 residues pruned to eliminate duplicates Z: 64 41.691 2.075 0.921 0.514 0.905 0.587 CB 1.436 110 residues pruned to eliminate duplicates Z: 129 72.963 2.172 0.855 0.602 0.945 0.617 CB 1.536 129 residues pruned to eliminate duplicates Z: 6 3.107 1.619 -0.252 0.475 1.000 0.400 CB 1.178 6 residues pruned to eliminate duplicates Z: 35 31.183 2.185 0.585 0.569 0.941 0.647 CB 1.535 35 residues pruned to eliminate duplicates Z: 14 19.454 1.953 0.923 0.893 0.846 0.846 CA 1.218 14 residues pruned to eliminate duplicates Z: 19 21.754 2.033 0.412 0.857 1.000 0.556 CB 1.316 19 residues pruned to eliminate duplicates Z: 16 25.374 2.099 0.675 0.803 1.000 0.867 CA 1.430 16 residues pruned to eliminate duplicates Z: 11 8.741 1.781 0.192 0.718 0.900 0.700 CA 1.187 11 residues pruned to eliminate duplicates Z: 14 26.772 1.992 0.893 0.914 1.000 0.923 CA 1.393 14 residues pruned to eliminate duplicates Z: 18 18.602 2.016 0.406 0.795 0.941 0.353 CB 1.306 18 residues pruned to eliminate duplicates Z: 10 12.344 1.982 0.587 0.419 1.000 0.778 CA 1.423 Z: 57 31.459 2.038 0.702 0.414 0.875 0.643 CB 1.516 57 residues pruned to eliminate duplicates Z: 57 30.338 2.003 0.818 0.430 0.857 0.589 CB 1.396 57 residues pruned to eliminate duplicates Z: 17 17.244 2.075 0.806 0.783 0.812 0.625 CB 1.103 17 residues pruned to eliminate duplicates Z: 17 6.488 1.595 0.339 0.419 0.750 0.375 CB 1.101 16 residues pruned to eliminate duplicates Z: 104 67.734 2.182 0.847 0.616 0.951 0.689 CA 1.560 106 residues pruned to eliminate duplicates Z: 73 43.599 2.113 0.802 0.552 0.847 0.514 CB 1.514 73 residues pruned to eliminate duplicates Z: 38 28.035 2.022 0.908 0.488 0.892 0.649 CA 1.356 38 residues pruned to eliminate duplicates Z: 14 21.527 2.116 0.627 0.884 0.923 0.846 CA 1.358 14 residues pruned to eliminate duplicates Z: 8 8.390 1.740 0.374 0.720 1.000 0.857 CB 1.087 Z: 19 19.916 1.956 0.454 0.820 1.000 0.722 CB 1.250 19 residues pruned to eliminate duplicates Z: 126 64.805 2.160 0.791 0.575 0.896 0.640 CA 1.556 126 residues pruned to eliminate duplicates Z: 7 10.707 1.849 0.579 0.822 1.000 0.667 CA 1.133 7 residues pruned to eliminate duplicates Z: 8 5.640 1.588 0.020 0.496 1.000 0.571 O 1.321 Z: 119 68.898 2.179 0.778 0.609 0.932 0.619 CA 1.585 119 residues pruned to eliminate duplicates Z: 54 30.711 2.093 0.489 0.484 0.906 0.415 CA 1.519 54 residues pruned to eliminate duplicates Z: 21 25.551 2.030 0.606 0.669 1.000 0.450 CB 1.500 21 residues pruned to eliminate duplicates Z: 76 36.297 2.064 0.753 0.468 0.867 0.587 CB 1.381 76 residues pruned to eliminate duplicates Z: 104 60.878 2.139 0.768 0.569 0.951 0.573 CB 1.560 104 residues pruned to eliminate duplicates Z: 8 2.268 1.650 0.441 0.247 0.571 0.429 CB 0.845 8 residues pruned to eliminate duplicates Z: 8 9.356 1.799 0.676 0.789 0.857 0.429 CB 1.061 8 residues pruned to eliminate duplicates Z: 77 55.233 2.162 0.890 0.562 0.947 0.645 CB 1.541 77 residues pruned to eliminate duplicates Z: 88 57.609 2.151 0.787 0.655 0.920 0.667 CA 1.513 88 residues pruned to eliminate duplicates Z: 14 9.371 1.909 0.514 0.296 0.846 0.615 CA 1.335 14 residues pruned to eliminate duplicates Z: 21 24.162 1.971 0.987 0.623 0.900 0.700 CA 1.365 21 residues pruned to eliminate duplicates Z: 19 17.907 2.047 0.501 0.788 0.833 0.444 CB 1.280 19 residues pruned to eliminate duplicates Z: 7 3.828 1.161 0.627 0.721 0.833 0.500 CA 0.813 7 residues pruned to eliminate duplicates Z: 18 19.934 2.073 0.492 0.823 0.882 0.647 CA 1.339 18 residues pruned to eliminate duplicates Z: 21 24.702 2.044 0.673 0.640 0.900 0.400 CB 1.575 21 residues pruned to eliminate duplicates Z: 7 7.714 1.772 0.755 0.508 0.833 0.500 CB 1.206 7 residues pruned to eliminate duplicates Z: 6 2.168 1.187 0.127 0.536 1.000 0.600 N 0.700 Z: 13 6.843 1.754 0.072 0.520 0.917 0.667 CB 1.124 Z: 50 32.265 2.153 0.645 0.512 0.878 0.551 CB 1.466 50 residues pruned to eliminate duplicates Z: 75 55.128 2.183 0.790 0.655 0.932 0.703 CA 1.523 75 residues pruned to eliminate duplicates Z: 95 61.822 2.155 0.863 0.630 0.926 0.691 CA 1.519 95 residues pruned to eliminate duplicates Z: 14 19.017 1.928 0.939 0.866 0.846 0.615 CA 1.220 14 residues pruned to eliminate duplicates Z: 17 22.754 2.132 0.542 0.845 1.000 0.688 CB 1.286 17 residues pruned to eliminate duplicates Z: 55 29.522 2.060 0.661 0.482 0.870 0.444 CB 1.374 65 residues pruned to eliminate duplicates Z: 8 2.306 1.397 0.743 0.213 0.714 0.429 CB 0.704 Z: 77 55.127 2.150 0.882 0.567 0.961 0.671 CB 1.526 77 residues pruned to eliminate duplicates Z: 9 7.860 1.807 0.539 0.396 1.000 0.625 CA 1.115 9 residues pruned to eliminate duplicates Z: 75 53.991 2.187 0.869 0.568 0.932 0.581 CB 1.542 75 residues pruned to eliminate duplicates Z: 6 5.535 1.654 0.495 0.444 0.800 0.600 N 1.325 Z: 54 39.291 2.110 0.712 0.512 0.943 0.642 CA 1.565 54 residues pruned to eliminate duplicates Z: 119 76.610 2.203 0.838 0.625 0.975 0.678 CB 1.589 119 residues pruned to eliminate duplicates Z: 43 29.926 2.063 0.827 0.498 0.905 0.524 CB 1.357 43 residues pruned to eliminate duplicates Z: 13 14.436 1.973 0.706 0.841 0.917 0.667 CB 1.007 13 residues pruned to eliminate duplicates Z: 18 22.012 2.082 0.749 0.430 1.000 0.588 CB 1.575 18 residues pruned to eliminate duplicates Z: 8 4.913 1.538 -0.055 0.802 1.000 0.857 CB 0.982 8 residues pruned to eliminate duplicates Z: 7 6.171 1.481 0.850 0.681 0.833 0.667 CA 0.935 Z: 33 17.722 1.913 0.442 0.358 0.938 0.500 CB 1.412 Z: 15 16.722 1.960 0.363 0.838 0.929 0.500 CB 1.347 15 residues pruned to eliminate duplicates Z: 57 49.321 2.188 0.828 0.660 0.946 0.750 CA 1.501 57 residues pruned to eliminate duplicates Z: 56 27.718 2.048 0.459 0.508 0.891 0.600 CB 1.392 89 residues pruned to eliminate duplicates Z: 7 8.758 1.908 0.420 0.846 0.833 0.667 CA 1.176 7 residues pruned to eliminate duplicates Z: 10 19.884 2.054 0.634 0.863 1.000 0.778 CB 1.449 10 residues pruned to eliminate duplicates Z: 10 12.545 1.968 0.680 0.518 1.000 0.667 CA 1.242 Z: 12 21.213 2.102 0.473 0.931 1.000 1.000 CB 1.444 12 residues pruned to eliminate duplicates Z: 110 65.381 2.186 0.839 0.593 0.917 0.624 CB 1.554 110 residues pruned to eliminate duplicates Z: 12 30.927 2.314 1.028 0.903 0.909 0.455 CB 1.558 12 residues pruned to eliminate duplicates Z: 25 31.031 2.181 0.838 0.611 0.917 0.667 CB 1.551 25 residues pruned to eliminate duplicates Z: 7 5.605 1.343 0.635 0.453 1.000 0.833 O 1.094 Z: 9 3.360 1.533 0.676 0.235 0.625 0.375 CB 1.007 Z: 7 5.167 1.747 -0.266 0.835 1.000 1.000 CB 1.231 Z: 6 2.897 1.286 0.770 0.437 0.800 0.600 CA 0.759 Z: 12 22.710 1.981 0.848 0.893 0.909 0.364 CB 1.478 12 residues pruned to eliminate duplicates Z: 128 75.672 2.183 0.844 0.612 0.961 0.591 CB 1.561 128 residues pruned to eliminate duplicates Z: 15 12.663 1.873 0.610 0.430 0.929 0.714 CB 1.299 14 residues pruned to eliminate duplicates Z: 9 11.393 1.776 0.499 0.821 1.000 0.750 CB 1.145 9 residues pruned to eliminate duplicates Z: 7 3.572 1.383 0.266 0.398 0.833 0.333 CB 1.112 Z: 7 2.677 1.384 0.218 0.510 0.667 0.500 CB 0.963 Z: 6 2.082 1.146 0.492 0.345 1.000 0.400 CB 0.645 Z: 45 26.830 1.998 0.794 0.393 0.864 0.591 CB 1.464 45 residues pruned to eliminate duplicates Z: 10 12.226 1.678 0.810 0.833 0.889 0.556 CA 1.133 10 residues pruned to eliminate duplicates Z: 14 23.379 1.935 0.903 0.663 1.000 0.385 CB 1.514 14 residues pruned to eliminate duplicates Z: 125 69.425 2.135 0.861 0.588 0.919 0.613 CB 1.568 125 residues pruned to eliminate duplicates Z: 79 48.941 2.129 0.792 0.525 0.936 0.628 CB 1.514 79 residues pruned to eliminate duplicates Z: 62 43.603 2.120 0.805 0.541 0.934 0.639 CB 1.500 62 residues pruned to eliminate duplicates Z: 6 12.936 1.944 1.583 0.634 0.800 0.800 N 1.271 6 residues pruned to eliminate duplicates Z: 104 64.190 2.182 0.781 0.614 0.932 0.680 CB 1.569 104 residues pruned to eliminate duplicates Z: 15 17.734 2.096 0.571 0.739 0.857 0.571 CA 1.356 15 residues pruned to eliminate duplicates Z: 8 6.637 1.810 0.482 0.680 0.714 0.429 CB 1.109 8 residues pruned to eliminate duplicates Z: 24 28.697 2.078 0.998 0.622 0.913 0.870 CA 1.407 24 residues pruned to eliminate duplicates Z: 19 19.627 2.027 0.412 0.818 0.944 0.778 CB 1.298 19 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 10 8.883 2.043 0.524 0.320 0.889 0.333 CA 1.305 10 residues pruned to eliminate duplicates Z: 6 4.584 1.625 0.910 0.222 0.800 0.600 CA 1.144 6 residues pruned to eliminate duplicates Z: 22 12.862 2.042 0.440 0.500 0.810 0.333 CB 1.179 22 residues pruned to eliminate duplicates Z: 6 5.005 1.851 0.308 0.410 1.000 1.000 CA 1.016 6 residues pruned to eliminate duplicates Z: 54 34.450 2.153 0.583 0.501 0.925 0.585 CA 1.501 71 residues pruned to eliminate duplicates Z: 14 12.443 1.971 0.367 0.632 0.923 0.769 CA 1.225 14 residues pruned to eliminate duplicates Z: 55 27.327 2.093 0.458 0.499 0.870 0.593 CB 1.402 55 residues pruned to eliminate duplicates Z: 22 19.612 2.125 0.606 0.484 0.905 0.429 CA 1.409 22 residues pruned to eliminate duplicates Z: 20 20.131 2.133 0.563 0.542 0.947 0.579 CA 1.404 20 residues pruned to eliminate duplicates Z: 21 20.737 2.117 0.674 0.504 0.900 0.500 CA 1.448 21 residues pruned to eliminate duplicates Z: 55 31.410 2.101 0.510 0.467 0.944 0.537 CB 1.475 55 residues pruned to eliminate duplicates Z: 55 36.562 2.113 0.674 0.482 0.944 0.574 CB 1.516 55 residues pruned to eliminate duplicates Z: 14 14.192 2.112 0.572 0.555 0.846 0.385 CA 1.329 14 residues pruned to eliminate duplicates Z: 55 30.085 2.124 0.547 0.496 0.870 0.574 CB 1.437 55 residues pruned to eliminate duplicates Z: 30 24.053 2.127 0.663 0.518 0.897 0.517 CA 1.384 30 residues pruned to eliminate duplicates Z: 55 32.034 2.134 0.619 0.482 0.870 0.481 CB 1.476 55 residues pruned to eliminate duplicates Z: 15 19.841 2.000 0.533 0.751 0.929 0.714 CA 1.489 15 residues pruned to eliminate duplicates Z: 29 25.047 2.139 0.736 0.508 0.893 0.607 CA 1.416 29 residues pruned to eliminate duplicates Z: 13 19.996 1.983 0.550 0.909 1.000 0.833 CA 1.333 13 residues pruned to eliminate duplicates Z: 54 31.753 2.110 0.598 0.491 0.887 0.604 CB 1.472 54 residues pruned to eliminate duplicates Z: 55 33.021 2.113 0.550 0.505 0.926 0.648 CA 1.475 55 residues pruned to eliminate duplicates Z: 29 22.680 2.097 0.649 0.512 0.857 0.536 CB 1.429 29 residues pruned to eliminate duplicates Z: 16 23.291 2.158 0.785 0.463 1.000 0.600 CB 1.621 16 residues pruned to eliminate duplicates Z: 28 21.072 2.077 0.771 0.481 0.815 0.593 CB 1.379 28 residues pruned to eliminate duplicates Z: 47 34.540 2.072 0.899 0.472 0.913 0.630 CB 1.460 47 residues pruned to eliminate duplicates Z: 46 37.684 2.118 0.876 0.497 0.956 0.644 CB 1.484 46 residues pruned to eliminate duplicates Z: 47 35.084 2.099 0.815 0.487 0.913 0.630 CB 1.508 47 residues pruned to eliminate duplicates Z: 76 40.755 2.093 0.777 0.478 0.920 0.613 CB 1.406 76 residues pruned to eliminate duplicates Z: 41 26.121 2.076 0.753 0.425 0.875 0.525 CB 1.402 19 residues pruned to eliminate duplicates Z: 6 3.566 1.400 0.853 0.362 0.800 0.600 CA 0.892 6 residues pruned to eliminate duplicates Z: 57 39.850 2.068 0.944 0.469 0.911 0.625 CB 1.502 57 residues pruned to eliminate duplicates Z: 29 27.769 2.106 0.954 0.540 0.893 0.679 CA 1.374 29 residues pruned to eliminate duplicates Z: 44 35.452 2.048 0.926 0.526 0.907 0.674 CB 1.474 44 residues pruned to eliminate duplicates Z: 52 35.143 2.044 0.958 0.442 0.902 0.667 CB 1.447 52 residues pruned to eliminate duplicates Z: 74 38.142 2.019 0.901 0.464 0.863 0.644 CB 1.398 44 residues pruned to eliminate duplicates Z: 13 25.569 2.040 1.268 0.907 0.917 0.583 CA 1.237 22 residues pruned to eliminate duplicates Z: 13 25.173 2.074 1.047 0.908 0.917 0.750 CA 1.326 13 residues pruned to eliminate duplicates Z: 45 33.170 2.091 0.894 0.463 0.909 0.705 CB 1.442 45 residues pruned to eliminate duplicates Z: 41 38.655 2.137 0.957 0.508 0.950 0.650 CB 1.526 41 residues pruned to eliminate duplicates Z: 13 25.682 2.085 1.221 0.904 0.833 0.667 CA 1.368 13 residues pruned to eliminate duplicates Z: 13 22.910 2.084 1.033 0.880 0.833 0.750 CA 1.357 13 residues pruned to eliminate duplicates Z: 47 33.906 2.110 0.876 0.441 0.870 0.500 CB 1.544 42 residues pruned to eliminate duplicates Z: 14 26.212 2.038 1.204 0.908 0.923 0.615 CA 1.246 14 residues pruned to eliminate duplicates Z: 76 40.022 2.090 0.805 0.466 0.867 0.480 CB 1.462 76 residues pruned to eliminate duplicates Z: 45 32.597 2.101 0.915 0.481 0.886 0.568 CB 1.405 45 residues pruned to eliminate duplicates Z: 49 32.621 2.071 0.867 0.438 0.875 0.625 CB 1.484 49 residues pruned to eliminate duplicates Z: 63 38.135 2.016 0.842 0.467 0.919 0.613 CB 1.467 63 residues pruned to eliminate duplicates Z: 46 36.999 2.125 0.882 0.494 0.889 0.622 CB 1.562 46 residues pruned to eliminate duplicates Z: 23 24.980 1.956 0.926 0.559 0.909 0.545 CB 1.468 23 residues pruned to eliminate duplicates Z: 24 20.824 1.987 0.825 0.510 0.870 0.783 CB 1.363 14 residues pruned to eliminate duplicates Z: 6 3.755 1.593 0.581 0.333 0.800 0.800 CA 1.001 Z: 7 7.569 1.846 0.625 0.344 1.000 0.667 CA 1.220 7 residues pruned to eliminate duplicates Z: 36 24.509 1.991 0.821 0.406 0.886 0.571 CB 1.424 36 residues pruned to eliminate duplicates Z: 29 19.476 2.007 0.909 0.410 0.893 0.536 CB 1.181 29 residues pruned to eliminate duplicates Z: 30 20.939 2.089 0.762 0.380 0.828 0.621 CB 1.450 36 residues pruned to eliminate duplicates Z: 14 10.723 2.022 0.754 0.225 0.769 0.385 CB 1.505 14 residues pruned to eliminate duplicates Z: 29 26.406 2.081 0.919 0.422 0.929 0.607 CB 1.460 29 residues pruned to eliminate duplicates Z: 15 15.460 2.011 0.746 0.357 0.929 0.429 CB 1.480 15 residues pruned to eliminate duplicates Z: 56 44.355 2.150 0.960 0.525 0.927 0.691 CB 1.493 56 residues pruned to eliminate duplicates Z: 65 43.067 2.086 1.032 0.483 0.906 0.672 CB 1.426 65 residues pruned to eliminate duplicates Z: 7 5.347 1.566 0.877 0.356 0.833 0.333 O 1.042 Z: 13 22.445 2.125 0.878 0.815 0.833 0.417 CB 1.481 13 residues pruned to eliminate duplicates Z: 56 31.331 2.099 0.549 0.473 0.927 0.364 CB 1.440 56 residues pruned to eliminate duplicates Z: 54 34.373 2.142 0.657 0.499 0.887 0.340 CB 1.502 54 residues pruned to eliminate duplicates Z: 56 32.617 2.119 0.580 0.497 0.909 0.473 CB 1.449 56 residues pruned to eliminate duplicates Z: 42 34.940 2.121 0.695 0.556 0.927 0.439 CA 1.551 42 residues pruned to eliminate duplicates Z: 44 32.092 2.114 0.707 0.530 0.884 0.465 CB 1.490 44 residues pruned to eliminate duplicates Z: 32 29.600 2.159 0.660 0.607 0.871 0.452 CB 1.539 32 residues pruned to eliminate duplicates Z: 52 29.146 2.085 0.678 0.492 0.824 0.529 CB 1.428 52 residues pruned to eliminate duplicates Z: 23 15.943 2.008 0.398 0.401 0.955 0.682 CB 1.408 Z: 6 6.599 1.714 0.988 0.275 0.800 0.200 CA 1.397 6 residues pruned to eliminate duplicates Z: 55 33.688 2.091 0.646 0.503 0.926 0.519 CB 1.435 78 residues pruned to eliminate duplicates Z: 56 32.864 2.107 0.579 0.499 0.909 0.564 CB 1.467 56 residues pruned to eliminate duplicates Z: 33 23.872 2.081 0.556 0.575 0.844 0.531 CB 1.436 33 residues pruned to eliminate duplicates Z: 20 11.747 1.892 0.506 0.285 0.895 0.579 CB 1.348 6 1.923 1.371 0.572 0.269 0.600 0.400 CB 0.866 ? Z: 9 4.558 1.460 0.764 0.393 0.750 0.125 CB 0.934 9 residues pruned to eliminate duplicates Z: 10 14.105 2.114 0.962 0.454 0.889 0.556 CB 1.336 10 residues pruned to eliminate duplicates Z: 28 20.291 2.022 0.606 0.485 0.889 0.556 CB 1.373 28 residues pruned to eliminate duplicates Z: 25 37.703 2.212 1.046 0.638 0.958 0.542 CB 1.560 25 residues pruned to eliminate duplicates Z: 26 26.308 2.123 0.894 0.582 0.840 0.440 CA 1.439 26 residues pruned to eliminate duplicates Z: 24 30.257 2.192 1.009 0.574 0.870 0.609 CB 1.533 24 residues pruned to eliminate duplicates Z: 25 25.420 2.172 0.831 0.568 0.833 0.417 CB 1.466 25 residues pruned to eliminate duplicates Z: 16 24.084 2.212 0.841 0.674 0.933 0.467 CB 1.393 16 residues pruned to eliminate duplicates Z: 26 29.909 2.101 1.061 0.544 0.840 0.320 CB 1.576 26 residues pruned to eliminate duplicates Z: 52 36.838 2.152 0.623 0.522 0.922 0.490 CB 1.569 52 residues pruned to eliminate duplicates Z: 124 65.942 2.177 0.732 0.602 0.927 0.537 CB 1.543 124 residues pruned to eliminate duplicates Z: 15 32.698 2.306 0.924 0.742 1.000 0.500 CA 1.587 15 residues pruned to eliminate duplicates Z: 25 28.869 2.133 0.799 0.596 0.875 0.500 CB 1.601 25 residues pruned to eliminate duplicates Z: 121 66.844 2.168 0.830 0.605 0.883 0.575 CA 1.575 121 residues pruned to eliminate duplicates Z: 28 26.380 2.106 0.778 0.561 0.889 0.556 CB 1.437 28 residues pruned to eliminate duplicates Z: 130 68.925 2.170 0.783 0.588 0.930 0.527 CB 1.549 130 residues pruned to eliminate duplicates Z: 130 72.874 2.157 0.843 0.592 0.946 0.566 CB 1.563 130 residues pruned to eliminate duplicates Z: 41 32.116 2.165 0.676 0.535 0.875 0.575 CB 1.545 41 residues pruned to eliminate duplicates Z: 127 72.465 2.201 0.793 0.603 0.929 0.587 CB 1.597 127 residues pruned to eliminate duplicates Z: 128 72.530 2.191 0.799 0.602 0.937 0.630 CB 1.582 128 residues pruned to eliminate duplicates Z: 42 29.861 2.132 0.714 0.515 0.902 0.610 CB 1.393 42 residues pruned to eliminate duplicates Z: 130 68.013 2.167 0.817 0.598 0.915 0.574 CB 1.515 130 residues pruned to eliminate duplicates Z: 62 41.737 2.159 0.622 0.567 0.902 0.541 CB 1.586 62 residues pruned to eliminate duplicates Z: 119 69.603 2.179 0.817 0.609 0.932 0.559 CB 1.565 119 residues pruned to eliminate duplicates Z: 127 63.910 2.153 0.757 0.583 0.905 0.548 CB 1.537 127 residues pruned to eliminate duplicates Z: 38 36.722 2.190 0.872 0.534 0.946 0.541 CB 1.505 38 residues pruned to eliminate duplicates Z: 130 70.572 2.169 0.839 0.596 0.915 0.628 CB 1.553 130 residues pruned to eliminate duplicates Z: 120 71.106 2.180 0.794 0.601 0.958 0.571 CB 1.580 120 residues pruned to eliminate duplicates Z: 82 41.666 2.089 0.698 0.542 0.852 0.605 CB 1.471 82 residues pruned to eliminate duplicates Z: 130 69.746 2.172 0.809 0.589 0.907 0.581 CA 1.583 130 residues pruned to eliminate duplicates Z: 58 37.306 2.142 0.678 0.511 0.895 0.456 CB 1.521 58 residues pruned to eliminate duplicates Z: 120 70.230 2.182 0.776 0.617 0.958 0.597 CA 1.553 120 residues pruned to eliminate duplicates Z: 100 69.639 2.202 0.880 0.629 0.939 0.566 CA 1.594 100 residues pruned to eliminate duplicates Z: 118 75.518 2.207 0.858 0.622 0.949 0.641 CA 1.599 118 residues pruned to eliminate duplicates Z: 127 67.873 2.178 0.727 0.590 0.937 0.603 CB 1.574 127 residues pruned to eliminate duplicates Z: 94 47.144 2.098 0.730 0.514 0.892 0.581 CB 1.488 94 residues pruned to eliminate duplicates Z: 130 70.539 2.175 0.790 0.615 0.915 0.643 CB 1.565 130 residues pruned to eliminate duplicates Z: 129 76.705 2.186 0.851 0.601 0.961 0.625 CB 1.584 129 residues pruned to eliminate duplicates Z: 121 71.953 2.178 0.839 0.612 0.942 0.642 CA 1.566 121 residues pruned to eliminate duplicates Z: 35 24.187 2.039 0.647 0.445 0.853 0.529 CB 1.533 35 residues pruned to eliminate duplicates Z: 126 69.982 2.167 0.822 0.563 0.944 0.616 CA 1.580 126 residues pruned to eliminate duplicates Z: 131 74.541 2.167 0.883 0.602 0.938 0.608 CB 1.549 131 residues pruned to eliminate duplicates Z: 106 56.502 2.133 0.678 0.561 0.933 0.657 CB 1.555 106 residues pruned to eliminate duplicates Z: 105 61.685 2.162 0.754 0.605 0.942 0.683 CA 1.532 105 residues pruned to eliminate duplicates Z: 124 70.390 2.186 0.832 0.590 0.927 0.659 CA 1.570 124 residues pruned to eliminate duplicates Z: 119 71.182 2.199 0.790 0.615 0.949 0.695 CA 1.572 119 residues pruned to eliminate duplicates Z: 113 64.422 2.172 0.758 0.578 0.955 0.598 CB 1.548 113 residues pruned to eliminate duplicates Z: 118 70.923 2.195 0.798 0.615 0.957 0.667 CA 1.557 118 residues pruned to eliminate duplicates Z: 129 69.674 2.166 0.779 0.600 0.930 0.602 CB 1.563 129 residues pruned to eliminate duplicates Z: 102 64.492 2.155 0.816 0.613 0.960 0.673 CA 1.534 102 residues pruned to eliminate duplicates Z: 73 41.656 2.105 0.693 0.523 0.875 0.569 CB 1.538 73 residues pruned to eliminate duplicates Z: 128 74.597 2.191 0.842 0.614 0.929 0.685 CB 1.584 128 residues pruned to eliminate duplicates Z: 118 69.240 2.195 0.758 0.615 0.940 0.744 CA 1.582 118 residues pruned to eliminate duplicates Z: 118 67.284 2.191 0.741 0.601 0.949 0.607 CA 1.562 118 residues pruned to eliminate duplicates Z: 131 71.276 2.158 0.830 0.592 0.931 0.638 CA 1.558 131 residues pruned to eliminate duplicates Z: 127 72.447 2.184 0.825 0.596 0.937 0.619 CB 1.578 127 residues pruned to eliminate duplicates Z: 91 57.793 2.140 0.843 0.607 0.922 0.567 CB 1.513 91 residues pruned to eliminate duplicates Z: 130 70.885 2.172 0.797 0.593 0.938 0.628 CA 1.559 130 residues pruned to eliminate duplicates Z: 119 68.574 2.188 0.760 0.623 0.941 0.610 CA 1.553 119 residues pruned to eliminate duplicates Z: 119 71.223 2.203 0.768 0.615 0.949 0.678 CA 1.590 119 residues pruned to eliminate duplicates Z: 103 60.345 2.174 0.688 0.597 0.951 0.696 CA 1.561 103 residues pruned to eliminate duplicates Z: 130 74.551 2.168 0.840 0.610 0.961 0.643 CB 1.542 130 residues pruned to eliminate duplicates Z: 118 73.118 2.201 0.840 0.616 0.949 0.573 CA 1.576 118 residues pruned to eliminate duplicates Z: 119 72.090 2.196 0.822 0.608 0.941 0.661 CB 1.591 119 residues pruned to eliminate duplicates Z: 64 48.707 2.149 0.827 0.623 0.937 0.667 CA 1.485 64 residues pruned to eliminate duplicates Z: 131 72.405 2.167 0.820 0.613 0.946 0.638 CB 1.530 131 residues pruned to eliminate duplicates Z: 103 58.196 2.168 0.696 0.597 0.951 0.618 CA 1.503 103 residues pruned to eliminate duplicates Z: 108 63.197 2.131 0.780 0.620 0.916 0.682 CB 1.571 108 residues pruned to eliminate duplicates Z: 121 72.794 2.178 0.848 0.616 0.950 0.650 CA 1.558 121 residues pruned to eliminate duplicates Z: 130 71.471 2.168 0.804 0.588 0.946 0.651 CA 1.564 130 residues pruned to eliminate duplicates Z: 131 71.364 2.160 0.809 0.580 0.954 0.638 CB 1.555 131 residues pruned to eliminate duplicates Z: 129 73.235 2.166 0.813 0.585 0.969 0.594 CB 1.568 129 residues pruned to eliminate duplicates Z: 121 70.597 2.186 0.835 0.609 0.925 0.650 CB 1.567 121 residues pruned to eliminate duplicates Z: 128 74.140 2.184 0.819 0.590 0.945 0.638 CB 1.608 128 residues pruned to eliminate duplicates Z: 128 71.505 2.182 0.802 0.593 0.945 0.669 CB 1.562 128 residues pruned to eliminate duplicates Z: 122 70.916 2.163 0.798 0.612 0.975 0.661 CB 1.529 122 residues pruned to eliminate duplicates Z: 129 73.773 2.181 0.846 0.594 0.953 0.656 CB 1.553 129 residues pruned to eliminate duplicates Z: 91 59.429 2.105 0.850 0.601 0.956 0.644 CA 1.529 91 residues pruned to eliminate duplicates Z: 86 58.632 2.169 0.798 0.604 0.953 0.694 CB 1.549 86 residues pruned to eliminate duplicates Z: 121 73.780 2.177 0.890 0.610 0.942 0.633 CA 1.566 121 residues pruned to eliminate duplicates Z: 131 76.082 2.177 0.919 0.599 0.938 0.669 CB 1.550 131 residues pruned to eliminate duplicates Z: 129 76.520 2.188 0.900 0.606 0.930 0.633 CA 1.583 129 residues pruned to eliminate duplicates Z: 106 74.259 2.225 0.887 0.624 0.971 0.733 CA 1.582 106 residues pruned to eliminate duplicates Z: 125 74.880 2.198 0.860 0.600 0.952 0.645 CA 1.571 125 residues pruned to eliminate duplicates Z: 106 63.878 2.164 0.838 0.607 0.924 0.686 CA 1.533 106 residues pruned to eliminate duplicates Z: 119 71.477 2.204 0.846 0.613 0.924 0.669 CB 1.573 119 residues pruned to eliminate duplicates Z: 121 69.857 2.162 0.814 0.618 0.950 0.742 CA 1.531 121 residues pruned to eliminate duplicates Z: 129 73.358 2.183 0.892 0.598 0.930 0.633 CB 1.538 129 residues pruned to eliminate duplicates Z: 122 69.924 2.174 0.807 0.613 0.942 0.612 CA 1.544 122 residues pruned to eliminate duplicates Z: 122 70.637 2.194 0.865 0.597 0.917 0.645 CA 1.560 122 residues pruned to eliminate duplicates Z: 115 65.252 2.157 0.913 0.597 0.904 0.640 CB 1.494 115 residues pruned to eliminate duplicates Z: 126 79.450 2.203 0.900 0.605 0.968 0.656 CA 1.587 126 residues pruned to eliminate duplicates Z: 104 65.633 2.182 0.807 0.612 0.961 0.748 CA 1.535 104 residues pruned to eliminate duplicates Z: 129 73.030 2.174 0.838 0.599 0.953 0.680 CA 1.542 129 residues pruned to eliminate duplicates Z: 119 70.578 2.199 0.780 0.620 0.949 0.669 CA 1.562 119 residues pruned to eliminate duplicates Z: 55 45.680 2.162 0.855 0.663 0.944 0.648 CA 1.411 55 residues pruned to eliminate duplicates Z: 119 73.916 2.191 0.857 0.599 0.966 0.585 CA 1.576 119 residues pruned to eliminate duplicates Z: 120 73.837 2.193 0.833 0.612 0.958 0.714 CA 1.580 120 residues pruned to eliminate duplicates Z: 131 71.143 2.141 0.843 0.591 0.946 0.608 CA 1.532 131 residues pruned to eliminate duplicates Z: 106 66.768 2.169 0.881 0.623 0.943 0.657 CB 1.509 106 residues pruned to eliminate duplicates Z: 24 41.115 2.246 1.090 0.725 0.957 0.783 CA 1.559 24 residues pruned to eliminate duplicates Z: 119 71.750 2.184 0.864 0.611 0.941 0.712 CA 1.552 119 residues pruned to eliminate duplicates Z: 118 72.754 2.214 0.840 0.614 0.940 0.718 CA 1.577 118 residues pruned to eliminate duplicates Z: 55 51.801 2.156 0.928 0.660 0.981 0.667 CA 1.490 56 residues pruned to eliminate duplicates Z: 15 18.243 1.966 0.633 0.871 1.000 0.857 CA 1.108 15 residues pruned to eliminate duplicates Z: 107 67.389 2.159 0.868 0.608 0.943 0.670 CA 1.552 107 residues pruned to eliminate duplicates Z: 129 75.192 2.177 0.881 0.604 0.945 0.664 CB 1.555 129 residues pruned to eliminate duplicates Z: 130 68.744 2.168 0.764 0.584 0.938 0.729 CB 1.557 130 residues pruned to eliminate duplicates Z: 107 66.131 2.184 0.841 0.617 0.934 0.594 CB 1.531 107 residues pruned to eliminate duplicates Z: 104 65.446 2.185 0.844 0.608 0.932 0.641 CA 1.550 103 residues pruned to eliminate duplicates Z: 14 26.626 2.047 1.068 0.889 1.000 0.846 CA 1.256 14 residues pruned to eliminate duplicates Z: 119 70.794 2.190 0.836 0.597 0.949 0.686 CA 1.556 119 residues pruned to eliminate duplicates Z: 61 51.638 2.180 0.950 0.651 0.933 0.700 CA 1.461 61 residues pruned to eliminate duplicates Z: 36 42.238 2.165 1.027 0.618 1.000 0.714 CA 1.455 36 residues pruned to eliminate duplicates Z: 14 21.151 2.148 0.850 0.760 0.923 0.846 CA 1.269 14 residues pruned to eliminate duplicates Z: 113 63.899 2.158 0.856 0.569 0.911 0.562 CB 1.549 113 residues pruned to eliminate duplicates Z: 119 69.221 2.186 0.823 0.611 0.915 0.703 CB 1.573 119 residues pruned to eliminate duplicates Z: 65 45.533 2.145 0.762 0.596 0.922 0.656 CA 1.490 65 residues pruned to eliminate duplicates Z: 8 8.818 1.818 0.784 0.326 0.857 0.571 CA 1.452 8 residues pruned to eliminate duplicates 237 residues left after pruning, divided into chains as follows: A: 28 B: 63 C: 16 D: 130 CC for partial structure against native data = 38.29 % ------------------------------------------------------------------------------ Global autotracing cycle 5 = 0.300, Contrast = 0.485, Connect. = 0.742 for dens.mod. cycle 1 = 0.300, Contrast = 0.551, Connect. = 0.765 for dens.mod. cycle 2 = 0.300, Contrast = 0.659, Connect. = 0.795 for dens.mod. cycle 3 = 0.300, Contrast = 0.666, Connect. = 0.796 for dens.mod. cycle 4 = 0.300, Contrast = 0.675, Connect. = 0.799 for dens.mod. cycle 5 = 0.300, Contrast = 0.678, Connect. = 0.800 for dens.mod. cycle 6 = 0.300, Contrast = 0.682, Connect. = 0.802 for dens.mod. cycle 7 = 0.300, Contrast = 0.684, Connect. = 0.802 for dens.mod. cycle 8 = 0.300, Contrast = 0.685, Connect. = 0.803 for dens.mod. cycle 9 = 0.300, Contrast = 0.686, Connect. = 0.803 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1803 peaks > 0.5 sigma used to seed fragment search Space for about 391 unique residues taking solvent into account 342 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 27.024 2.123 0.870 0.815 0.929 0.643 CA 1.490 B: 12 23.202 2.253 0.587 0.913 1.000 1.000 CA 1.385 12 residues pruned to eliminate duplicates C: 13 23.706 2.129 1.003 0.881 0.833 0.833 CA 1.394 D: 17 25.291 2.018 0.773 0.802 1.000 0.875 CA 1.357 E: 10 28.225 2.084 1.116 0.888 1.000 1.000 CA 1.537 F: 13 30.692 2.167 0.881 0.911 1.000 0.750 CB 1.541 15 residues pruned to eliminate duplicates G: 14 23.665 2.017 1.060 0.861 0.846 0.462 CA 1.372 15 residues pruned to eliminate duplicates H: 10 15.799 2.084 0.638 0.636 0.889 0.444 CA 1.528 I: 28 12.609 1.897 0.349 0.303 0.889 0.407 CB 1.328 J: 12 23.799 2.314 0.691 0.856 0.818 0.636 CA 1.654 12 residues pruned to eliminate duplicates K: 11 29.121 2.101 0.973 0.895 1.000 0.800 CA 1.591 10 residues pruned to eliminate duplicates L: 12 15.427 1.913 0.851 0.588 0.909 0.545 CB 1.327 M: 14 13.550 2.022 0.659 0.375 1.000 0.615 CB 1.280 N: 9 12.936 2.058 1.262 0.399 0.750 0.625 CB 1.457 O: 15 32.265 2.174 1.054 0.827 1.000 0.643 CA 1.455 15 residues pruned to eliminate duplicates P: 12 25.665 2.293 0.656 0.900 0.909 0.727 CA 1.602 12 residues pruned to eliminate duplicates Q: 14 24.449 2.038 0.802 0.868 0.923 0.846 CA 1.462 13 residues pruned to eliminate duplicates R: 13 25.760 2.172 0.769 0.935 1.000 0.917 CA 1.349 14 residues pruned to eliminate duplicates S: 128 74.990 2.193 0.808 0.610 0.937 0.591 CA 1.613 48 residues pruned to eliminate duplicates T: 19 20.412 2.057 0.474 0.843 0.944 0.500 CB 1.251 19 residues pruned to eliminate duplicates U: 119 69.238 2.190 0.802 0.608 0.915 0.678 CB 1.592 118 residues pruned to eliminate duplicates V: 16 27.023 2.086 0.807 0.792 1.000 0.533 CA 1.432 16 residues pruned to eliminate duplicates W: 15 20.368 2.066 0.886 0.578 1.000 0.643 CB 1.296 11 residues pruned to eliminate duplicates X: 80 49.445 2.139 0.769 0.533 0.899 0.608 CB 1.583 80 residues pruned to eliminate duplicates Y: 54 39.429 2.113 0.857 0.488 0.925 0.585 CB 1.511 33 residues pruned to eliminate duplicates Z: 10 23.563 2.112 0.760 0.840 1.000 1.000 CB 1.577 10 residues pruned to eliminate duplicates Z: 71 51.177 2.155 0.811 0.576 0.943 0.629 CB 1.546 70 residues pruned to eliminate duplicates Z: 15 23.065 2.027 0.925 0.829 0.857 0.714 CA 1.387 15 residues pruned to eliminate duplicates Z: 131 77.224 2.186 0.872 0.593 0.969 0.646 CB 1.562 131 residues pruned to eliminate duplicates Z: 12 17.055 2.001 0.780 0.756 0.818 0.727 CA 1.405 12 residues pruned to eliminate duplicates Z: 16 19.373 2.027 0.768 0.719 0.867 0.733 CA 1.321 16 residues pruned to eliminate duplicates Z: 13 27.712 2.147 1.008 0.842 0.917 0.583 CB 1.509 13 residues pruned to eliminate duplicates Z: 14 26.395 1.975 1.061 0.903 1.000 0.692 CA 1.281 14 residues pruned to eliminate duplicates Z: 12 26.108 2.010 1.182 0.884 1.000 0.545 CA 1.297 12 residues pruned to eliminate duplicates Z: 13 26.415 2.127 1.021 0.911 0.917 0.917 CA 1.371 13 residues pruned to eliminate duplicates Z: 13 22.982 2.135 0.819 0.894 0.917 0.917 CA 1.337 13 residues pruned to eliminate duplicates Z: 16 30.848 2.134 1.003 0.791 1.000 0.733 CA 1.444 16 residues pruned to eliminate duplicates Z: 13 21.350 2.217 1.046 0.819 0.667 0.417 CA 1.545 13 residues pruned to eliminate duplicates Z: 10 25.511 2.138 0.913 0.854 1.000 0.778 CA 1.535 10 residues pruned to eliminate duplicates Z: 19 24.048 2.056 0.456 0.853 1.000 0.778 CB 1.400 19 residues pruned to eliminate duplicates Z: 11 26.103 2.026 1.141 0.931 0.900 0.700 CA 1.478 11 residues pruned to eliminate duplicates Z: 15 40.558 2.213 1.292 0.857 1.000 0.643 CA 1.575 15 residues pruned to eliminate duplicates Z: 19 23.136 2.055 0.654 0.803 0.889 0.722 CB 1.384 19 residues pruned to eliminate duplicates Z: 11 18.573 2.019 0.682 0.913 0.900 0.700 CA 1.361 3 residues pruned to eliminate duplicates Z: 56 30.305 2.026 0.654 0.484 0.927 0.527 CB 1.336 46 residues pruned to eliminate duplicates Z: 9 6.849 1.860 0.192 0.709 1.000 0.625 CA 0.903 9 residues pruned to eliminate duplicates Z: 78 51.210 2.163 0.675 0.548 0.961 0.558 CB 1.598 78 residues pruned to eliminate duplicates Z: 6 7.386 1.638 0.138 0.796 1.000 0.600 CA 1.367 Z: 13 25.921 2.173 0.884 0.924 0.917 0.750 CA 1.400 13 residues pruned to eliminate duplicates Z: 10 25.130 2.153 0.873 0.842 1.000 0.778 CA 1.547 10 residues pruned to eliminate duplicates Z: 16 36.174 2.126 1.159 0.840 1.000 0.467 CA 1.519 16 residues pruned to eliminate duplicates Z: 16 26.934 2.015 1.078 0.838 0.933 0.667 CA 1.329 16 residues pruned to eliminate duplicates Z: 9 24.745 2.279 0.815 0.890 0.875 0.875 CA 1.739 9 residues pruned to eliminate duplicates Z: 129 72.027 2.171 0.835 0.616 0.914 0.602 CA 1.566 129 residues pruned to eliminate duplicates Z: 98 53.442 2.124 0.691 0.572 0.918 0.526 CB 1.535 98 residues pruned to eliminate duplicates Z: 11 28.498 2.087 1.243 0.856 1.000 0.900 CA 1.420 11 residues pruned to eliminate duplicates Z: 13 23.194 2.178 0.534 0.923 1.000 1.000 CA 1.409 13 residues pruned to eliminate duplicates Z: 8 8.098 1.762 0.656 0.708 0.714 0.571 CA 1.215 8 residues pruned to eliminate duplicates Z: 15 21.709 1.878 0.970 0.895 0.857 0.714 CB 1.311 15 residues pruned to eliminate duplicates Z: 13 29.076 2.192 0.952 0.920 0.917 0.417 CA 1.507 13 residues pruned to eliminate duplicates Z: 14 12.242 1.817 0.276 0.868 0.846 0.846 CA 1.265 14 residues pruned to eliminate duplicates Z: 19 24.221 2.038 0.571 0.890 0.944 0.667 CB 1.358 19 residues pruned to eliminate duplicates Z: 64 39.525 2.095 0.898 0.484 0.937 0.587 CB 1.359 65 residues pruned to eliminate duplicates Z: 13 23.344 2.068 0.890 0.884 0.917 0.833 CA 1.359 13 residues pruned to eliminate duplicates Z: 16 30.946 2.067 1.137 0.824 0.933 0.800 CA 1.465 16 residues pruned to eliminate duplicates Z: 130 73.015 2.180 0.826 0.596 0.938 0.651 CA 1.570 130 residues pruned to eliminate duplicates Z: 14 23.837 1.980 1.042 0.887 0.846 0.769 CA 1.393 14 residues pruned to eliminate duplicates Z: 13 17.448 2.046 0.654 0.785 0.833 0.500 CA 1.391 13 residues pruned to eliminate duplicates Z: 119 68.692 2.172 0.755 0.624 0.966 0.602 CA 1.528 119 residues pruned to eliminate duplicates Z: 12 25.140 2.233 0.643 0.908 1.000 0.818 CA 1.467 12 residues pruned to eliminate duplicates Z: 10 24.009 2.202 0.962 0.894 0.889 0.667 CA 1.495 10 residues pruned to eliminate duplicates Z: 15 17.121 1.943 0.750 0.803 0.857 0.714 CA 1.206 15 residues pruned to eliminate duplicates Z: 14 22.187 1.970 1.078 0.802 0.846 0.615 CB 1.364 14 residues pruned to eliminate duplicates Z: 16 30.612 2.072 0.994 0.800 1.000 0.667 CA 1.472 16 residues pruned to eliminate duplicates Z: 20 20.232 2.062 0.397 0.812 0.947 0.684 CB 1.296 20 residues pruned to eliminate duplicates Z: 82 48.705 2.063 0.948 0.511 0.926 0.667 CB 1.438 82 residues pruned to eliminate duplicates Z: 79 56.905 2.165 0.846 0.559 0.949 0.590 CB 1.604 80 residues pruned to eliminate duplicates Z: 8 6.869 1.932 0.214 0.718 0.714 0.286 CA 1.272 8 residues pruned to eliminate duplicates Z: 19 7.674 1.761 0.524 0.233 0.833 0.278 CB 1.104 14 residues pruned to eliminate duplicates Z: 10 9.188 1.990 0.620 0.706 0.667 0.667 CB 1.182 10 residues pruned to eliminate duplicates Z: 9 6.157 1.747 1.096 0.420 0.875 0.500 CB 0.738 Z: 107 62.468 2.151 0.781 0.595 0.934 0.642 CA 1.550 107 residues pruned to eliminate duplicates Z: 13 23.921 2.096 0.962 0.922 0.917 0.833 CA 1.288 13 residues pruned to eliminate duplicates Z: 20 14.427 1.978 0.642 0.340 0.947 0.579 CB 1.282 24 residues pruned to eliminate duplicates Z: 105 63.096 2.163 0.816 0.572 0.933 0.577 CB 1.575 105 residues pruned to eliminate duplicates Z: 39 38.764 2.121 0.948 0.543 0.947 0.632 CA 1.540 39 residues pruned to eliminate duplicates Z: 23 14.428 1.911 0.349 0.396 1.000 0.455 CB 1.332 23 residues pruned to eliminate duplicates Z: 65 38.049 2.025 0.901 0.488 0.859 0.656 CB 1.454 39 residues pruned to eliminate duplicates Z: 14 23.113 1.987 0.910 0.866 1.000 0.769 CA 1.236 14 residues pruned to eliminate duplicates Z: 12 20.482 2.219 0.286 0.937 1.000 1.000 CA 1.506 12 residues pruned to eliminate duplicates Z: 8 14.479 2.233 0.430 0.857 0.857 0.714 CA 1.472 8 residues pruned to eliminate duplicates Z: 13 24.082 2.041 0.793 0.863 0.917 0.250 CA 1.520 13 residues pruned to eliminate duplicates Z: 20 20.815 1.970 0.354 0.832 1.000 0.684 CB 1.344 20 residues pruned to eliminate duplicates Z: 64 37.308 2.117 0.760 0.488 0.857 0.651 CB 1.490 64 residues pruned to eliminate duplicates Z: 8 20.935 2.240 1.015 0.876 0.857 0.714 CA 1.486 8 residues pruned to eliminate duplicates Z: 8 12.971 2.250 0.293 0.823 0.857 0.714 CB 1.487 8 residues pruned to eliminate duplicates Z: 101 68.401 2.211 0.856 0.612 0.930 0.620 CB 1.612 101 residues pruned to eliminate duplicates Z: 13 19.864 1.976 0.591 0.787 1.000 0.667 CB 1.418 13 residues pruned to eliminate duplicates Z: 13 18.437 1.887 0.664 0.912 0.917 0.750 CB 1.310 13 residues pruned to eliminate duplicates Z: 41 34.647 2.157 0.814 0.546 0.900 0.575 CB 1.488 41 residues pruned to eliminate duplicates Z: 20 21.101 2.093 0.313 0.854 1.000 0.579 CB 1.301 20 residues pruned to eliminate duplicates Z: 29 28.515 2.109 0.812 0.548 0.893 0.643 CB 1.507 29 residues pruned to eliminate duplicates Z: 72 38.397 2.048 0.542 0.525 0.915 0.479 CA 1.538 72 residues pruned to eliminate duplicates Z: 6 7.620 1.670 0.181 0.818 1.000 0.600 CA 1.310 Z: 15 16.337 2.003 0.813 0.456 0.929 0.643 CB 1.355 15 residues pruned to eliminate duplicates Z: 15 30.684 2.085 0.994 0.855 1.000 0.929 CA 1.456 15 residues pruned to eliminate duplicates Z: 36 33.770 2.148 0.908 0.521 0.886 0.714 CA 1.540 36 residues pruned to eliminate duplicates Z: 13 23.164 1.923 0.937 0.933 0.917 0.250 CB 1.367 13 residues pruned to eliminate duplicates Z: 48 39.443 2.137 0.849 0.579 0.915 0.638 CB 1.475 48 residues pruned to eliminate duplicates Z: 57 29.646 2.018 0.585 0.486 0.911 0.589 CB 1.380 57 residues pruned to eliminate duplicates Z: 16 25.408 1.908 1.022 0.772 0.933 0.333 CB 1.432 16 residues pruned to eliminate duplicates Z: 12 24.614 2.197 0.792 0.899 0.909 0.909 CA 1.483 12 residues pruned to eliminate duplicates Z: 44 31.940 2.032 0.878 0.532 0.884 0.674 CA 1.399 44 residues pruned to eliminate duplicates Z: 10 6.678 1.812 0.333 0.361 0.778 0.333 CA 1.376 Z: 16 33.148 2.125 0.993 0.850 0.933 0.733 CA 1.604 16 residues pruned to eliminate duplicates Z: 9 14.768 2.010 0.635 0.879 0.875 0.750 CA 1.318 9 residues pruned to eliminate duplicates Z: 16 19.836 2.081 0.754 0.474 0.933 0.733 CA 1.543 16 residues pruned to eliminate duplicates Z: 18 28.998 1.929 0.997 0.791 0.941 0.647 CA 1.502 18 residues pruned to eliminate duplicates Z: 128 73.369 2.182 0.806 0.603 0.953 0.661 CA 1.573 128 residues pruned to eliminate duplicates Z: 28 29.083 2.073 0.733 0.514 1.000 0.556 CB 1.537 28 residues pruned to eliminate duplicates Z: 19 23.254 2.056 0.455 0.836 1.000 0.667 CA 1.372 19 residues pruned to eliminate duplicates Z: 12 19.414 2.015 0.659 0.864 1.000 0.818 CA 1.283 12 residues pruned to eliminate duplicates Z: 11 5.027 1.821 0.316 0.197 0.800 0.400 CA 1.190 11 residues pruned to eliminate duplicates Z: 13 26.295 2.134 1.071 0.866 0.833 0.333 CB 1.509 13 residues pruned to eliminate duplicates Z: 9 5.612 1.751 0.250 0.547 0.750 0.750 CB 1.155 Z: 76 39.556 2.096 0.746 0.449 0.893 0.573 CB 1.473 118 residues pruned to eliminate duplicates Z: 13 21.663 1.830 1.015 0.854 0.917 0.667 CA 1.366 13 residues pruned to eliminate duplicates Z: 20 18.130 1.934 0.379 0.838 1.000 0.737 CB 1.166 20 residues pruned to eliminate duplicates Z: 127 71.184 2.163 0.823 0.606 0.929 0.667 CB 1.566 127 residues pruned to eliminate duplicates Z: 70 49.953 2.171 0.750 0.579 0.913 0.536 CA 1.607 70 residues pruned to eliminate duplicates Z: 18 16.006 1.963 0.454 0.780 0.882 0.529 CB 1.205 18 residues pruned to eliminate duplicates Z: 8 2.957 1.564 0.092 0.441 0.857 0.714 CB 0.811 Z: 6 5.570 1.555 0.707 0.766 0.800 0.600 CA 0.927 6 residues pruned to eliminate duplicates Z: 14 13.522 2.006 0.325 0.847 0.923 0.769 CA 1.135 14 residues pruned to eliminate duplicates Z: 16 25.805 1.901 1.089 0.893 0.933 0.667 CB 1.291 16 residues pruned to eliminate duplicates Z: 11 19.635 2.168 0.679 0.881 0.800 0.400 CA 1.544 11 residues pruned to eliminate duplicates Z: 54 41.780 2.126 1.018 0.480 0.906 0.698 CB 1.507 54 residues pruned to eliminate duplicates Z: 44 31.470 2.085 0.825 0.484 0.907 0.721 CB 1.413 44 residues pruned to eliminate duplicates Z: 11 9.478 1.928 0.037 0.822 0.800 0.800 CB 1.417 11 residues pruned to eliminate duplicates Z: 45 36.880 2.155 0.806 0.554 0.932 0.705 CB 1.455 45 residues pruned to eliminate duplicates Z: 13 22.117 2.121 1.005 0.881 0.833 0.833 CA 1.305 13 residues pruned to eliminate duplicates Z: 47 34.576 2.102 0.788 0.502 0.935 0.652 CB 1.449 24 residues pruned to eliminate duplicates Z: 63 31.006 2.004 0.670 0.436 0.903 0.435 CB 1.391 63 residues pruned to eliminate duplicates Z: 14 22.960 2.043 0.805 0.800 0.923 0.462 CA 1.439 14 residues pruned to eliminate duplicates Z: 15 14.795 1.739 0.611 0.857 0.857 0.643 CA 1.214 15 residues pruned to eliminate duplicates Z: 13 16.860 1.964 0.449 0.852 0.917 0.333 CB 1.380 13 residues pruned to eliminate duplicates Z: 57 29.456 2.048 0.772 0.410 0.821 0.571 CB 1.450 57 residues pruned to eliminate duplicates Z: 72 45.563 2.116 0.756 0.530 0.915 0.676 CB 1.544 72 residues pruned to eliminate duplicates Z: 14 19.711 2.054 0.667 0.822 0.923 0.769 CA 1.308 14 residues pruned to eliminate duplicates Z: 11 8.823 2.149 -0.113 0.923 1.000 1.000 CA 1.029 11 residues pruned to eliminate duplicates Z: 13 18.073 2.066 0.287 0.931 1.000 1.000 CA 1.372 13 residues pruned to eliminate duplicates Z: 57 31.750 2.055 0.600 0.490 0.893 0.500 CA 1.460 57 residues pruned to eliminate duplicates Z: 11 10.156 1.778 0.283 0.711 0.800 0.400 CA 1.452 11 residues pruned to eliminate duplicates Z: 7 6.205 1.759 0.709 0.680 0.833 0.500 CB 0.857 Z: 29 26.271 1.964 0.911 0.446 1.000 0.679 CA 1.398 29 residues pruned to eliminate duplicates Z: 111 41.361 2.057 0.656 0.467 0.864 0.445 CB 1.387 56 residues pruned to eliminate duplicates Z: 12 17.044 1.938 0.615 0.857 1.000 0.636 CA 1.210 12 residues pruned to eliminate duplicates Z: 11 11.205 2.035 0.430 0.477 0.900 0.700 CA 1.385 11 residues pruned to eliminate duplicates Z: 17 14.218 2.051 0.484 0.358 0.938 0.562 CB 1.451 Z: 14 5.777 1.762 0.108 0.310 0.769 0.308 CA 1.317 14 residues pruned to eliminate duplicates Z: 19 19.438 2.003 0.436 0.827 1.000 0.611 CB 1.200 19 residues pruned to eliminate duplicates Z: 18 20.130 1.990 0.574 0.838 0.941 0.765 CB 1.238 18 residues pruned to eliminate duplicates Z: 8 5.942 1.769 0.239 0.375 0.857 0.571 N 1.366 Z: 9 6.155 1.413 0.388 0.559 1.000 0.750 CA 1.048 6 residues pruned to eliminate duplicates Z: 8 4.106 1.564 0.928 0.211 0.571 0.571 N 1.267 Z: 12 10.603 1.950 0.576 0.410 0.909 0.727 CB 1.258 10 residues pruned to eliminate duplicates Z: 13 19.727 1.938 0.818 0.896 0.917 0.583 CB 1.263 13 residues pruned to eliminate duplicates Z: 11 18.926 1.994 0.718 0.921 0.900 0.600 CB 1.367 11 residues pruned to eliminate duplicates Z: 60 37.279 2.045 0.821 0.510 0.898 0.797 CB 1.436 60 residues pruned to eliminate duplicates Z: 6 11.333 1.943 0.822 0.526 0.800 0.400 N 1.744 Z: 116 62.397 2.144 0.809 0.583 0.930 0.574 CB 1.488 116 residues pruned to eliminate duplicates Z: 13 18.504 2.018 0.671 0.850 0.917 0.667 CA 1.280 13 residues pruned to eliminate duplicates Z: 7 8.619 1.954 0.927 0.744 0.667 0.500 CA 1.127 7 residues pruned to eliminate duplicates Z: 7 7.436 1.818 0.484 0.754 0.833 0.500 CA 1.077 7 residues pruned to eliminate duplicates Z: 8 9.411 1.785 0.464 0.779 0.857 0.429 CB 1.242 8 residues pruned to eliminate duplicates Z: 36 31.525 2.096 0.786 0.531 0.914 0.686 CB 1.510 36 residues pruned to eliminate duplicates Z: 28 23.035 2.059 0.661 0.506 0.852 0.444 CB 1.513 28 residues pruned to eliminate duplicates Z: 8 10.683 1.705 1.078 0.559 1.000 0.714 CB 1.076 Z: 93 55.315 2.160 0.743 0.633 0.913 0.728 CA 1.481 93 residues pruned to eliminate duplicates Z: 15 3.711 1.564 0.278 0.224 0.714 0.643 CB 0.961 14 residues pruned to eliminate duplicates Z: 10 12.187 2.029 0.573 0.477 0.889 0.556 CB 1.465 10 residues pruned to eliminate duplicates Z: 9 5.604 1.653 0.591 0.574 1.000 0.750 CB 0.701 Z: 6 3.271 1.757 0.109 0.627 1.000 0.600 CB 0.667 Z: 69 31.578 2.023 0.594 0.463 0.897 0.441 CB 1.375 88 residues pruned to eliminate duplicates Z: 11 12.351 2.143 0.197 0.889 0.900 0.700 CA 1.218 11 residues pruned to eliminate duplicates Z: 95 57.568 2.154 0.739 0.629 0.915 0.574 CA 1.535 95 residues pruned to eliminate duplicates Z: 16 12.155 1.879 0.348 0.502 0.933 0.667 CB 1.325 Z: 9 5.515 1.659 0.123 0.609 0.875 0.875 CB 1.079 8 residues pruned to eliminate duplicates Z: 39 31.438 2.097 0.828 0.512 0.868 0.711 CB 1.514 39 residues pruned to eliminate duplicates Z: 76 58.259 2.178 0.896 0.573 0.947 0.667 CB 1.604 76 residues pruned to eliminate duplicates Z: 119 68.080 2.171 0.760 0.624 0.932 0.644 CB 1.566 119 residues pruned to eliminate duplicates Z: 8 2.316 1.183 0.533 0.399 0.857 0.571 N 0.626 8 residues pruned to eliminate duplicates Z: 8 3.618 1.483 0.723 0.207 0.714 0.571 CB 1.060 Z: 23 11.629 1.799 0.385 0.400 0.864 0.455 CA 1.280 23 residues pruned to eliminate duplicates Z: 6 4.180 1.528 0.422 0.294 1.000 0.600 CA 1.083 Z: 6 2.788 1.485 0.309 0.468 0.800 0.600 CB 0.829 Z: 24 32.614 2.216 0.762 0.612 0.957 0.348 CB 1.637 24 residues pruned to eliminate duplicates Z: 6 3.022 1.401 0.108 0.486 0.800 0.800 O 1.103 Z: 96 58.163 2.156 0.805 0.587 0.916 0.505 CB 1.540 96 residues pruned to eliminate duplicates Z: 8 2.939 1.802 -0.163 0.252 0.714 0.286 CA 1.371 8 residues pruned to eliminate duplicates Z: 14 17.066 1.995 0.892 0.470 0.846 0.538 CB 1.528 14 residues pruned to eliminate duplicates Z: 8 3.389 1.532 -0.022 0.697 1.000 0.714 CB 0.714 7 residues pruned to eliminate duplicates Z: 19 10.169 1.808 0.297 0.677 0.833 0.611 CB 1.042 19 residues pruned to eliminate duplicates Z: 58 31.229 2.037 0.665 0.502 0.895 0.474 CB 1.361 74 residues pruned to eliminate duplicates Z: 6 5.112 1.662 0.268 0.620 1.000 0.800 CB 0.969 6 residues pruned to eliminate duplicates Z: 45 30.546 2.079 0.774 0.458 0.864 0.591 CB 1.510 45 residues pruned to eliminate duplicates Z: 26 19.463 1.958 0.652 0.572 0.800 0.360 CB 1.403 26 residues pruned to eliminate duplicates Z: 36 27.517 2.091 0.665 0.522 0.914 0.543 CB 1.430 36 residues pruned to eliminate duplicates Z: 28 19.125 1.859 0.678 0.418 0.963 0.556 CB 1.335 28 residues pruned to eliminate duplicates Z: 12 13.120 1.668 0.728 0.599 0.909 0.636 CA 1.374 12 residues pruned to eliminate duplicates Z: 10 21.282 2.145 0.846 0.824 0.889 0.778 CA 1.523 10 residues pruned to eliminate duplicates Z: 10 10.894 1.695 0.494 0.790 0.889 0.667 CB 1.251 10 residues pruned to eliminate duplicates Z: 42 36.887 2.048 0.924 0.578 0.927 0.732 CA 1.463 42 residues pruned to eliminate duplicates Z: 37 38.867 2.172 0.723 0.647 0.944 0.694 CA 1.597 37 residues pruned to eliminate duplicates Z: 9 4.893 1.610 -0.038 0.474 0.875 0.750 N 1.310 Z: 10 21.484 2.032 0.978 0.556 1.000 0.667 CA 1.688 10 residues pruned to eliminate duplicates Z: 12 16.903 2.197 0.282 0.906 1.000 1.000 CA 1.287 12 residues pruned to eliminate duplicates Z: 76 38.178 2.089 0.773 0.474 0.880 0.493 CB 1.388 76 residues pruned to eliminate duplicates Z: 33 14.271 1.787 0.365 0.459 0.781 0.562 CB 1.381 33 residues pruned to eliminate duplicates 6 0.862 1.298 0.045 0.188 0.600 0.400 N 0.689 ? Z: 8 3.884 1.389 0.397 0.384 0.857 0.429 CB 0.999 Z: 13 18.669 1.972 0.938 0.497 0.917 0.667 CB 1.543 13 residues pruned to eliminate duplicates Z: 8 9.181 1.821 0.608 0.756 0.857 0.857 CB 1.101 8 residues pruned to eliminate duplicates Z: 6 7.529 1.665 0.769 0.546 0.800 0.800 N 1.367 Z: 30 23.601 1.983 0.835 0.427 0.897 0.621 CB 1.450 30 residues pruned to eliminate duplicates Z: 24 21.069 1.868 0.958 0.576 0.957 0.696 CA 1.167 24 residues pruned to eliminate duplicates Z: 12 5.831 1.790 0.632 0.282 0.727 0.455 CB 1.059 12 residues pruned to eliminate duplicates Z: 54 47.507 2.165 0.723 0.677 0.981 0.623 CA 1.515 54 residues pruned to eliminate duplicates Z: 36 36.411 2.150 0.830 0.662 0.943 0.800 CA 1.427 36 residues pruned to eliminate duplicates Z: 89 63.220 2.180 0.832 0.611 0.966 0.682 CB 1.572 89 residues pruned to eliminate duplicates Z: 8 3.210 1.505 0.297 0.217 0.857 0.571 CB 1.012 Z: 12 12.988 2.007 0.945 0.351 0.818 0.455 CA 1.441 12 residues pruned to eliminate duplicates Z: 8 3.811 1.433 0.460 0.441 0.857 0.286 N 0.853 Z: 10 28.254 2.170 0.957 0.922 1.000 1.000 CA 1.560 10 residues pruned to eliminate duplicates Z: 15 28.107 1.960 0.882 0.932 1.000 0.786 CA 1.422 15 residues pruned to eliminate duplicates Z: 7 3.968 1.561 0.232 0.449 0.833 0.667 CB 1.065 Z: 10 7.066 1.738 0.411 0.478 0.778 0.556 CB 1.262 Z: 8 5.132 1.869 0.614 0.355 0.857 0.429 CB 0.877 8 residues pruned to eliminate duplicates Z: 13 5.345 1.767 0.229 0.396 0.917 0.417 CB 0.865 7 residues pruned to eliminate duplicates Z: 14 15.641 1.923 0.687 0.824 0.846 0.769 CA 1.194 14 residues pruned to eliminate duplicates Z: 55 43.837 2.165 0.742 0.694 0.889 0.685 CA 1.491 55 residues pruned to eliminate duplicates Z: 51 38.139 2.098 0.908 0.527 0.900 0.520 CB 1.459 57 residues pruned to eliminate duplicates Z: 24 9.980 1.760 0.431 0.302 0.783 0.435 CB 1.316 24 residues pruned to eliminate duplicates Z: 81 53.380 2.152 0.766 0.549 0.925 0.550 CB 1.619 81 residues pruned to eliminate duplicates Z: 7 4.287 1.187 0.806 0.525 0.833 0.500 N 0.956 Z: 12 23.501 2.119 0.955 0.677 1.000 0.364 CB 1.454 12 residues pruned to eliminate duplicates Z: 7 2.691 1.418 0.494 0.249 0.667 0.333 CA 1.039 Z: 65 41.439 2.090 0.751 0.522 0.906 0.516 CB 1.528 65 residues pruned to eliminate duplicates Z: 7 4.926 1.698 0.663 0.243 0.667 0.500 CA 1.438 7 residues pruned to eliminate duplicates Z: 16 12.875 1.968 0.564 0.348 0.933 0.667 CB 1.364 5 residues pruned to eliminate duplicates Z: 8 5.301 1.840 0.257 0.274 1.000 0.429 CB 1.119 Z: 47 35.674 2.120 0.856 0.444 0.913 0.565 CB 1.551 47 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 2.508 1.461 0.415 0.213 0.800 0.600 CA 0.951 6 residues pruned to eliminate duplicates Z: 57 30.913 2.052 0.602 0.487 0.911 0.571 CB 1.398 77 residues pruned to eliminate duplicates Z: 30 21.583 2.040 0.652 0.480 0.862 0.517 CB 1.408 30 residues pruned to eliminate duplicates Z: 20 21.564 2.157 0.755 0.505 0.947 0.474 CB 1.373 20 residues pruned to eliminate duplicates Z: 12 10.033 2.071 0.491 0.343 0.909 0.636 CA 1.278 12 residues pruned to eliminate duplicates Z: 34 25.224 2.102 0.579 0.574 0.879 0.697 CA 1.402 34 residues pruned to eliminate duplicates Z: 56 28.880 2.062 0.609 0.464 0.873 0.509 CA 1.395 56 residues pruned to eliminate duplicates Z: 21 18.128 2.130 0.474 0.513 0.900 0.550 CB 1.416 21 residues pruned to eliminate duplicates Z: 42 28.949 2.034 0.670 0.545 0.902 0.610 CA 1.412 42 residues pruned to eliminate duplicates Z: 29 28.954 2.035 0.753 0.652 0.893 0.536 CA 1.491 29 residues pruned to eliminate duplicates Z: 21 19.721 2.133 0.612 0.511 0.900 0.550 CA 1.409 21 residues pruned to eliminate duplicates Z: 34 28.803 2.113 0.653 0.591 0.939 0.667 CA 1.401 34 residues pruned to eliminate duplicates Z: 60 33.930 2.060 0.860 0.471 0.831 0.542 CB 1.430 60 residues pruned to eliminate duplicates Z: 59 31.110 2.052 0.579 0.472 0.897 0.586 CB 1.447 59 residues pruned to eliminate duplicates Z: 35 28.643 2.117 0.615 0.577 0.941 0.588 CB 1.417 35 residues pruned to eliminate duplicates Z: 55 32.617 2.069 0.698 0.492 0.889 0.500 CB 1.434 55 residues pruned to eliminate duplicates Z: 43 33.087 2.119 0.631 0.538 0.929 0.524 CA 1.532 43 residues pruned to eliminate duplicates Z: 42 26.536 2.038 0.633 0.559 0.854 0.488 CA 1.378 42 residues pruned to eliminate duplicates Z: 41 21.983 2.037 0.592 0.457 0.825 0.500 CB 1.358 41 residues pruned to eliminate duplicates Z: 58 32.341 2.078 0.529 0.473 0.947 0.509 CA 1.461 58 residues pruned to eliminate duplicates Z: 23 19.727 1.917 0.588 0.604 0.864 0.409 CB 1.449 23 residues pruned to eliminate duplicates Z: 64 34.120 2.044 0.630 0.500 0.905 0.492 CB 1.426 64 residues pruned to eliminate duplicates Z: 9 7.964 2.091 0.493 0.527 0.750 0.000 CB 1.171 9 residues pruned to eliminate duplicates Z: 71 41.357 2.093 0.851 0.457 0.900 0.686 CB 1.482 71 residues pruned to eliminate duplicates Z: 50 34.435 2.078 0.883 0.483 0.898 0.612 CB 1.424 50 residues pruned to eliminate duplicates Z: 50 34.067 2.067 0.947 0.459 0.878 0.612 CB 1.436 50 residues pruned to eliminate duplicates Z: 6 4.409 1.508 0.839 0.348 0.800 0.400 CA 1.048 6 residues pruned to eliminate duplicates Z: 42 32.806 2.062 0.966 0.515 0.878 0.683 CB 1.417 42 residues pruned to eliminate duplicates Z: 54 38.881 2.083 0.926 0.495 0.925 0.679 CB 1.447 54 residues pruned to eliminate duplicates Z: 55 38.037 2.115 0.809 0.479 0.907 0.685 CB 1.523 55 residues pruned to eliminate duplicates Z: 65 38.649 2.074 0.819 0.488 0.938 0.641 CB 1.382 65 residues pruned to eliminate duplicates Z: 76 39.679 2.123 0.764 0.468 0.840 0.600 CA 1.504 76 residues pruned to eliminate duplicates Z: 51 29.032 2.025 0.845 0.418 0.860 0.600 CB 1.393 20 residues pruned to eliminate duplicates Z: 14 25.540 2.136 0.861 0.853 1.000 0.769 CA 1.318 14 residues pruned to eliminate duplicates Z: 41 38.879 2.151 0.868 0.527 0.950 0.625 CA 1.568 28 residues pruned to eliminate duplicates Z: 14 22.139 2.091 0.831 0.894 0.846 0.692 CA 1.360 14 residues pruned to eliminate duplicates Z: 47 38.011 2.139 0.926 0.490 0.913 0.609 CB 1.506 47 residues pruned to eliminate duplicates Z: 14 22.593 2.029 1.023 0.845 0.846 0.769 CA 1.342 14 residues pruned to eliminate duplicates Z: 30 25.901 2.168 0.831 0.480 0.828 0.621 CB 1.495 30 residues pruned to eliminate duplicates Z: 49 29.174 2.019 0.770 0.404 0.896 0.542 CB 1.456 48 residues pruned to eliminate duplicates Z: 13 29.144 2.185 1.181 0.927 0.833 0.833 CA 1.485 Z: 46 34.483 2.129 0.952 0.474 0.867 0.578 CB 1.465 59 residues pruned to eliminate duplicates Z: 65 40.366 2.064 0.843 0.511 0.875 0.641 CB 1.499 19 residues pruned to eliminate duplicates Z: 13 26.634 2.136 1.243 0.897 0.833 0.750 CA 1.378 13 residues pruned to eliminate duplicates Z: 62 43.177 2.094 0.928 0.500 0.934 0.590 CB 1.465 62 residues pruned to eliminate duplicates Z: 54 42.875 2.124 0.936 0.498 0.925 0.623 CB 1.553 38 residues pruned to eliminate duplicates 7 1.650 1.485 0.764 0.198 0.667 0.500 CB 0.552 ? Z: 6 6.250 1.614 0.995 0.441 0.800 0.800 CB 1.153 6 residues pruned to eliminate duplicates Z: 16 9.038 1.936 0.536 0.313 0.733 0.467 CB 1.316 16 residues pruned to eliminate duplicates Z: 17 15.625 1.861 0.702 0.546 0.938 0.625 CA 1.258 17 residues pruned to eliminate duplicates Z: 65 35.801 2.054 0.774 0.456 0.875 0.656 CB 1.469 65 residues pruned to eliminate duplicates Z: 16 10.263 1.990 0.625 0.315 0.733 0.533 CB 1.371 16 residues pruned to eliminate duplicates Z: 65 40.913 2.083 0.898 0.492 0.906 0.609 CB 1.439 53 residues pruned to eliminate duplicates Z: 6 6.644 1.673 0.788 0.474 1.000 0.800 CB 1.020 6 residues pruned to eliminate duplicates Z: 57 32.853 2.058 0.770 0.434 0.929 0.625 CB 1.390 57 residues pruned to eliminate duplicates Z: 17 13.254 2.044 0.580 0.351 0.812 0.500 CA 1.484 17 residues pruned to eliminate duplicates Z: 65 42.529 2.103 0.874 0.480 0.922 0.641 CB 1.493 65 residues pruned to eliminate duplicates Z: 22 10.739 1.835 0.687 0.294 0.762 0.381 CB 1.251 Z: 6 10.173 1.991 0.828 0.564 0.800 0.400 CB 1.469 6 residues pruned to eliminate duplicates Z: 56 40.176 2.137 0.897 0.497 0.927 0.745 CB 1.445 78 residues pruned to eliminate duplicates Z: 54 36.292 2.131 0.759 0.483 0.887 0.623 CB 1.526 54 residues pruned to eliminate duplicates Z: 65 38.933 2.088 0.915 0.509 0.844 0.688 CB 1.430 58 residues pruned to eliminate duplicates Z: 6 9.447 1.801 0.956 0.415 1.000 0.400 CA 1.311 Z: 16 20.867 2.123 0.856 0.506 0.867 0.733 CB 1.568 7 residues pruned to eliminate duplicates Z: 45 37.584 2.130 0.999 0.509 0.864 0.727 CB 1.527 54 residues pruned to eliminate duplicates Z: 6 3.984 1.921 0.242 0.327 0.800 0.600 CB 1.128 Z: 6 7.155 1.629 0.630 0.444 1.000 0.800 CA 1.277 12 residues pruned to eliminate duplicates Z: 18 9.259 1.920 0.201 0.309 1.000 0.471 CB 1.204 Z: 6 2.690 1.717 0.296 0.254 0.800 0.200 CB 0.896 6 residues pruned to eliminate duplicates Z: 65 30.962 2.045 0.554 0.476 0.875 0.469 CB 1.426 83 residues pruned to eliminate duplicates Z: 14 14.193 2.123 0.529 0.423 0.923 0.692 CB 1.423 Z: 8 5.215 1.484 0.666 0.342 1.000 0.429 CA 0.947 8 residues pruned to eliminate duplicates Z: 18 10.561 1.956 0.339 0.337 0.941 0.471 CB 1.242 17 residues pruned to eliminate duplicates Z: 6 4.975 1.540 0.616 0.254 1.000 0.200 CA 1.185 6 residues pruned to eliminate duplicates Z: 29 24.197 2.105 0.737 0.542 0.786 0.429 CB 1.527 29 residues pruned to eliminate duplicates Z: 27 28.614 2.125 0.814 0.531 0.923 0.538 CB 1.530 27 residues pruned to eliminate duplicates Z: 26 27.389 2.143 0.762 0.514 0.920 0.480 CB 1.554 26 residues pruned to eliminate duplicates Z: 74 45.529 2.157 0.777 0.572 0.863 0.575 CB 1.503 74 residues pruned to eliminate duplicates Z: 133 71.705 2.157 0.816 0.599 0.939 0.621 CA 1.544 133 residues pruned to eliminate duplicates Z: 130 68.406 2.164 0.792 0.597 0.915 0.550 CA 1.548 130 residues pruned to eliminate duplicates Z: 128 72.829 2.187 0.812 0.601 0.937 0.535 CB 1.581 128 residues pruned to eliminate duplicates Z: 75 48.791 2.106 0.852 0.532 0.905 0.473 CB 1.556 75 residues pruned to eliminate duplicates Z: 29 30.822 2.145 1.005 0.549 0.893 0.607 CB 1.446 29 residues pruned to eliminate duplicates Z: 132 70.022 2.143 0.814 0.608 0.931 0.580 CB 1.526 132 residues pruned to eliminate duplicates Z: 99 56.893 2.141 0.765 0.576 0.908 0.531 CA 1.556 99 residues pruned to eliminate duplicates Z: 27 31.027 2.153 0.987 0.565 0.846 0.423 CB 1.579 27 residues pruned to eliminate duplicates Z: 25 29.095 2.215 0.960 0.488 0.875 0.500 CB 1.582 15 residues pruned to eliminate duplicates Z: 14 31.352 2.063 1.076 0.904 0.923 0.692 CA 1.567 10 residues pruned to eliminate duplicates Z: 12 33.849 2.287 1.001 0.903 1.000 0.455 CA 1.590 13 residues pruned to eliminate duplicates Z: 13 33.873 2.194 1.060 0.919 1.000 0.500 CA 1.524 12 residues pruned to eliminate duplicates Z: 14 24.470 2.047 1.000 0.886 0.923 0.308 CA 1.295 14 residues pruned to eliminate duplicates Z: 127 70.199 2.175 0.793 0.594 0.937 0.540 CA 1.566 127 residues pruned to eliminate duplicates Z: 18 26.557 2.223 0.891 0.631 0.941 0.412 CB 1.439 18 residues pruned to eliminate duplicates Z: 81 50.881 2.136 0.733 0.552 0.913 0.512 CB 1.602 81 residues pruned to eliminate duplicates Z: 131 75.063 2.179 0.924 0.598 0.908 0.585 CB 1.575 131 residues pruned to eliminate duplicates Z: 64 46.263 2.118 0.828 0.582 0.921 0.524 CB 1.512 64 residues pruned to eliminate duplicates Z: 81 53.780 2.150 0.847 0.538 0.938 0.550 CB 1.555 78 residues pruned to eliminate duplicates Z: 6 3.619 1.724 0.277 0.240 0.800 0.400 CA 1.242 6 residues pruned to eliminate duplicates Z: 60 31.968 2.037 0.680 0.438 0.881 0.492 CB 1.472 60 residues pruned to eliminate duplicates Z: 57 41.434 2.169 0.717 0.502 0.929 0.554 CB 1.597 57 residues pruned to eliminate duplicates Z: 69 50.611 2.178 0.769 0.565 0.926 0.574 CB 1.614 69 residues pruned to eliminate duplicates Z: 97 57.773 2.156 0.754 0.586 0.938 0.562 CB 1.532 97 residues pruned to eliminate duplicates Z: 60 40.690 2.151 0.702 0.585 0.864 0.508 CB 1.544 60 residues pruned to eliminate duplicates Z: 95 55.562 2.155 0.767 0.584 0.894 0.553 CB 1.553 95 residues pruned to eliminate duplicates Z: 106 60.037 2.157 0.741 0.598 0.943 0.619 CA 1.506 106 residues pruned to eliminate duplicates Z: 128 78.023 2.196 0.834 0.619 0.961 0.630 CB 1.600 128 residues pruned to eliminate duplicates Z: 80 46.581 2.110 0.791 0.476 0.924 0.532 CB 1.538 80 residues pruned to eliminate duplicates Z: 58 40.422 2.132 0.851 0.542 0.877 0.596 CB 1.485 58 residues pruned to eliminate duplicates Z: 129 74.030 2.190 0.882 0.611 0.914 0.664 CA 1.563 129 residues pruned to eliminate duplicates Z: 82 55.027 2.145 0.858 0.558 0.914 0.642 CB 1.586 82 residues pruned to eliminate duplicates Z: 71 50.420 2.168 0.882 0.565 0.914 0.600 CB 1.518 71 residues pruned to eliminate duplicates Z: 119 67.791 2.182 0.748 0.622 0.924 0.669 CB 1.579 119 residues pruned to eliminate duplicates Z: 119 75.050 2.202 0.846 0.630 0.941 0.653 CB 1.600 119 residues pruned to eliminate duplicates Z: 127 71.534 2.176 0.840 0.595 0.944 0.579 CB 1.539 127 residues pruned to eliminate duplicates Z: 69 46.741 2.174 0.658 0.551 0.926 0.676 CB 1.616 69 residues pruned to eliminate duplicates Z: 69 49.677 2.188 0.709 0.551 0.941 0.662 CA 1.629 69 residues pruned to eliminate duplicates Z: 94 59.788 2.157 0.795 0.621 0.946 0.591 CA 1.509 94 residues pruned to eliminate duplicates Z: 130 69.938 2.172 0.789 0.606 0.922 0.620 CA 1.554 130 residues pruned to eliminate duplicates Z: 63 47.749 2.159 0.863 0.561 0.903 0.532 CB 1.574 63 residues pruned to eliminate duplicates Z: 69 49.589 2.193 0.686 0.542 0.956 0.647 CB 1.634 69 residues pruned to eliminate duplicates Z: 33 33.741 2.138 0.788 0.553 0.906 0.594 CA 1.635 33 residues pruned to eliminate duplicates Z: 131 71.382 2.167 0.795 0.601 0.946 0.577 CB 1.546 131 residues pruned to eliminate duplicates Z: 129 74.268 2.192 0.803 0.609 0.945 0.633 CB 1.584 129 residues pruned to eliminate duplicates Z: 120 69.307 2.181 0.818 0.605 0.933 0.630 CA 1.554 120 residues pruned to eliminate duplicates Z: 120 69.056 2.180 0.745 0.620 0.950 0.731 CA 1.566 120 residues pruned to eliminate duplicates Z: 83 58.499 2.175 0.833 0.630 0.939 0.598 CA 1.527 83 residues pruned to eliminate duplicates Z: 80 52.889 2.156 0.833 0.556 0.899 0.595 CB 1.586 80 residues pruned to eliminate duplicates Z: 105 67.490 2.182 0.870 0.612 0.942 0.615 CA 1.548 105 residues pruned to eliminate duplicates Z: 105 64.159 2.138 0.894 0.601 0.933 0.644 CA 1.513 105 residues pruned to eliminate duplicates Z: 131 76.469 2.180 0.855 0.610 0.954 0.585 CA 1.567 131 residues pruned to eliminate duplicates Z: 80 53.267 2.146 0.803 0.551 0.937 0.633 CB 1.573 80 residues pruned to eliminate duplicates Z: 130 74.711 2.175 0.862 0.590 0.946 0.636 CA 1.577 130 residues pruned to eliminate duplicates Z: 91 52.186 2.135 0.755 0.552 0.922 0.589 CA 1.513 91 residues pruned to eliminate duplicates Z: 119 71.475 2.180 0.831 0.616 0.958 0.703 CA 1.542 119 residues pruned to eliminate duplicates Z: 73 50.752 2.145 0.908 0.568 0.917 0.667 CB 1.493 73 residues pruned to eliminate duplicates Z: 46 38.243 2.112 0.841 0.555 0.911 0.578 CA 1.525 46 residues pruned to eliminate duplicates Z: 104 64.816 2.183 0.787 0.619 0.932 0.466 CB 1.570 104 residues pruned to eliminate duplicates Z: 97 57.113 2.159 0.733 0.567 0.917 0.625 CB 1.593 97 residues pruned to eliminate duplicates Z: 120 66.154 2.171 0.773 0.601 0.916 0.639 CA 1.563 120 residues pruned to eliminate duplicates Z: 121 69.350 2.174 0.777 0.619 0.958 0.592 CA 1.528 121 residues pruned to eliminate duplicates Z: 118 67.277 2.180 0.781 0.583 0.957 0.650 CA 1.546 118 residues pruned to eliminate duplicates Z: 116 66.946 2.192 0.764 0.606 0.930 0.617 CB 1.568 116 residues pruned to eliminate duplicates Z: 120 66.948 2.182 0.765 0.604 0.924 0.588 CA 1.562 120 residues pruned to eliminate duplicates Z: 117 68.058 2.151 0.887 0.611 0.940 0.612 CB 1.492 117 residues pruned to eliminate duplicates Z: 119 76.397 2.206 0.873 0.622 0.941 0.678 CB 1.613 119 residues pruned to eliminate duplicates Z: 22 24.027 2.072 0.497 0.749 1.000 0.476 CB 1.353 22 residues pruned to eliminate duplicates Z: 95 53.412 2.130 0.771 0.575 0.894 0.596 CA 1.521 95 residues pruned to eliminate duplicates Z: 128 73.357 2.172 0.833 0.597 0.953 0.661 CA 1.565 128 residues pruned to eliminate duplicates Z: 129 76.279 2.183 0.870 0.612 0.961 0.633 CA 1.546 128 residues pruned to eliminate duplicates Z: 20 19.464 2.028 0.520 0.812 0.895 0.526 CB 1.234 20 residues pruned to eliminate duplicates Z: 119 71.554 2.184 0.802 0.615 0.966 0.678 CA 1.553 120 residues pruned to eliminate duplicates Z: 20 21.448 2.052 0.451 0.841 1.000 0.632 CB 1.233 20 residues pruned to eliminate duplicates Z: 129 75.913 2.183 0.879 0.606 0.938 0.609 CA 1.578 129 residues pruned to eliminate duplicates Z: 29 22.182 2.085 0.556 0.590 0.893 0.607 CB 1.327 29 residues pruned to eliminate duplicates Z: 100 63.654 2.179 0.778 0.628 0.949 0.707 CA 1.541 100 residues pruned to eliminate duplicates Z: 108 67.633 2.185 0.817 0.596 0.972 0.682 CA 1.546 108 residues pruned to eliminate duplicates Z: 65 47.943 2.151 0.785 0.611 0.938 0.688 CA 1.498 65 residues pruned to eliminate duplicates Z: 83 63.032 2.181 0.886 0.631 0.976 0.671 CA 1.533 83 residues pruned to eliminate duplicates Z: 133 70.203 2.145 0.833 0.594 0.939 0.644 CB 1.513 133 residues pruned to eliminate duplicates Z: 106 68.825 2.179 0.858 0.611 0.962 0.686 CA 1.552 106 residues pruned to eliminate duplicates Z: 115 70.655 2.165 0.885 0.591 0.965 0.588 CB 1.540 115 residues pruned to eliminate duplicates Z: 85 62.017 2.166 0.859 0.628 0.952 0.619 CA 1.565 85 residues pruned to eliminate duplicates Z: 130 70.780 2.148 0.857 0.586 0.946 0.682 CA 1.522 130 residues pruned to eliminate duplicates Z: 65 49.854 2.167 0.843 0.604 0.938 0.719 CA 1.508 65 residues pruned to eliminate duplicates Z: 122 70.126 2.187 0.790 0.604 0.950 0.727 CA 1.552 122 residues pruned to eliminate duplicates Z: 121 68.594 2.165 0.798 0.604 0.950 0.708 CA 1.534 121 residues pruned to eliminate duplicates Z: 62 50.020 2.172 0.803 0.648 0.951 0.705 CA 1.498 62 residues pruned to eliminate duplicates Z: 35 39.412 2.201 0.890 0.649 0.912 0.618 CA 1.552 35 residues pruned to eliminate duplicates Z: 62 49.081 2.158 0.853 0.637 0.934 0.607 CA 1.478 62 residues pruned to eliminate duplicates Z: 131 76.443 2.175 0.887 0.598 0.962 0.615 CA 1.548 132 residues pruned to eliminate duplicates Z: 10 27.401 2.300 0.733 0.811 1.000 0.889 CB 1.749 10 residues pruned to eliminate duplicates Z: 121 69.067 2.171 0.773 0.604 0.950 0.575 CA 1.561 121 residues pruned to eliminate duplicates Z: 37 32.101 2.066 0.855 0.562 0.889 0.694 CA 1.479 37 residues pruned to eliminate duplicates Z: 61 51.770 2.197 0.882 0.648 0.950 0.700 CA 1.482 61 residues pruned to eliminate duplicates Z: 119 67.033 2.179 0.776 0.595 0.932 0.551 CA 1.562 119 residues pruned to eliminate duplicates Z: 105 59.399 2.119 0.841 0.552 0.942 0.663 CA 1.506 105 residues pruned to eliminate duplicates Z: 91 65.437 2.176 0.882 0.631 0.967 0.689 CA 1.540 91 residues pruned to eliminate duplicates Z: 132 70.422 2.153 0.800 0.585 0.962 0.664 CA 1.521 132 residues pruned to eliminate duplicates Z: 36 44.036 2.205 0.958 0.642 0.943 0.743 CA 1.601 36 residues pruned to eliminate duplicates Z: 67 47.086 2.126 0.773 0.587 0.955 0.606 CA 1.483 67 residues pruned to eliminate duplicates Z: 118 61.720 2.127 0.784 0.575 0.915 0.624 CA 1.529 118 residues pruned to eliminate duplicates Z: 119 68.507 2.195 0.753 0.611 0.958 0.686 CA 1.540 119 residues pruned to eliminate duplicates Z: 133 68.812 2.133 0.830 0.576 0.924 0.591 CA 1.542 133 residues pruned to eliminate duplicates Z: 128 71.019 2.178 0.869 0.596 0.913 0.606 CB 1.547 128 residues pruned to eliminate duplicates Z: 35 41.861 2.202 0.842 0.671 0.971 0.824 CA 1.557 35 residues pruned to eliminate duplicates Z: 13 23.163 2.138 0.812 0.911 1.000 0.750 CA 1.224 13 residues pruned to eliminate duplicates Z: 130 70.452 2.153 0.822 0.578 0.953 0.628 CB 1.538 130 residues pruned to eliminate duplicates Z: 13 27.294 2.056 1.191 0.923 0.917 0.583 CA 1.341 13 residues pruned to eliminate duplicates Z: 129 75.620 2.182 0.852 0.596 0.953 0.656 CB 1.584 129 residues pruned to eliminate duplicates Z: 62 50.916 2.165 0.897 0.634 0.967 0.656 CA 1.447 62 residues pruned to eliminate duplicates Z: 121 75.603 2.193 0.866 0.619 0.975 0.700 CA 1.546 121 residues pruned to eliminate duplicates Z: 18 10.656 1.745 0.932 0.236 0.824 0.412 CA 1.264 18 residues pruned to eliminate duplicates Z: 106 62.432 2.154 0.813 0.597 0.943 0.657 CA 1.508 106 residues pruned to eliminate duplicates Z: 37 40.930 2.147 0.983 0.630 0.917 0.750 CA 1.547 37 residues pruned to eliminate duplicates Z: 62 49.047 2.173 0.808 0.647 0.918 0.672 CA 1.518 62 residues pruned to eliminate duplicates Z: 38 40.035 2.154 0.951 0.599 0.919 0.676 CA 1.551 38 residues pruned to eliminate duplicates Z: 18 7.530 1.719 0.585 0.280 0.765 0.471 CA 1.123 18 residues pruned to eliminate duplicates 231 residues left after pruning, divided into chains as follows: A: 83 B: 7 C: 15 D: 126 CC for partial structure against native data = 38.10 % ------------------------------------------------------------------------------ Global autotracing cycle 6 Phases from autotracing cycle 3 used as input for final density modification = 0.300, Contrast = 0.487, Connect. = 0.740 for dens.mod. cycle 1 = 0.303, Contrast = 0.552, Connect. = 0.763 for dens.mod. cycle 2 = 0.303, Contrast = 0.689, Connect. = 0.803 for dens.mod. cycle 3 = 0.303, Contrast = 0.685, Connect. = 0.803 for dens.mod. cycle 4 = 0.303, Contrast = 0.701, Connect. = 0.805 for dens.mod. cycle 5 = 0.303, Contrast = 0.701, Connect. = 0.805 for dens.mod. cycle 6 = 0.303, Contrast = 0.708, Connect. = 0.807 for dens.mod. cycle 7 = 0.303, Contrast = 0.708, Connect. = 0.807 for dens.mod. cycle 8 = 0.303, Contrast = 0.711, Connect. = 0.808 for dens.mod. cycle 9 = 0.303, Contrast = 0.711, Connect. = 0.809 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 4.31 - 3.42 - 2.99 - 2.72 - 2.53 - 2.38 - 2.26 - 2.16 - 2.08 - 2.01 0.687 0.739 0.711 0.710 0.684 0.661 0.655 0.633 0.509 0.473 0.841 0.889 0.863 0.871 0.832 0.799 0.807 0.788 0.656 0.611 N 2351 2337 2373 2349 2275 2401 2405 2347 2266 2249 Estimated mean FOM = 0.648 Pseudo-free CC = 65.65 % Best trace (cycle 3 with CC 39.98%) was saved as ./2pn1-2.0-parrot-hancs/2pn1-2.0-parrot-hancs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.5 - Setup, data input and phasing 3.5 - FFTs and peak-searches 17.4 - Sphere of influence 0.3 - Rest of density modification 0.0 - Alpha-helix search 885.2 - Tripeptide search 7182.1 - Chain tracing 0.0 - NCS analysis 9.0 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 16:50:52 Total time: 8098.18 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 135.6 Used memory is bytes: 12996024