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: ./2hdo-1.5-parrot-hancs/2hdo-1.5-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./2hdo-1.5-parrot-hancs/2hdo-1.5-parrot-hancs.ins Phases from ./2hdo-1.5-parrot-hancs/2hdo-1.5-parrot-hancs.phi Native data from ./2hdo-1.5-parrot-hancs/2hdo-1.5-parrot-hancs.hkl Listing output to ./2hdo-1.5-parrot-hancs/2hdo-1.5-parrot-hancs.lst Phases output to ./2hdo-1.5-parrot-hancs/2hdo-1.5-parrot-hancs.phs Poly-Ala trace output to ./2hdo-1.5-parrot-hancs/2hdo-1.5-parrot-hancs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 61 Allowed origin shift code: 8 32016 Reflections read from file ./2hdo-1.5-parrot-hancs/2hdo-1.5-parrot-hancs.phi 32016 Reflections read from file ./2hdo-1.5-parrot-hancs/2hdo-1.5-parrot-hancs.hkl 32016 Unique data, highest resolution = 1.501 Angstroms Anisotropic scaling: intensities multiplied by -0.000076h^2 -0.000076k^2 +0.000503l^2 +0.000000kl +0.000000hl -0.000076hk 113 Reflections with d > 1.701 and 0 in range 1.701 > d > 1.501 added Density sharpening factor set to 1.50 Fourier grid = 256 x 256 x 16 0.000 <= z <= 0.167 92 Point spherical net set up with radius 2.42A 40 Extra Fourier layers will be generated <|E^2-1|> = 0.562 ** -f missing ?? ** = 0.300, Contrast = 0.302, Connect. = 0.759 for dens.mod. cycle 1 = 0.300, Contrast = 0.377, Connect. = 0.774 for dens.mod. cycle 2 = 0.300, Contrast = 0.482, Connect. = 0.807 for dens.mod. cycle 3 = 0.300, Contrast = 0.505, Connect. = 0.812 for dens.mod. cycle 4 = 0.300, Contrast = 0.520, Connect. = 0.815 for dens.mod. cycle 5 = 0.300, Contrast = 0.529, Connect. = 0.815 for dens.mod. cycle 6 = 0.300, Contrast = 0.537, Connect. = 0.816 for dens.mod. cycle 7 = 0.300, Contrast = 0.542, Connect. = 0.817 for dens.mod. cycle 8 = 0.300, Contrast = 0.547, Connect. = 0.817 for dens.mod. cycle 9 = 0.300, Contrast = 0.550, Connect. = 0.817 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1741 peaks > 0.5 sigma used to seed fragment search Space for about 228 unique residues taking solvent into account 291 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 33.122 2.324 0.915 0.934 1.000 1.000 CA 1.642 B: 13 28.196 2.141 0.884 0.906 1.000 0.917 CB 1.435 13 residues pruned to eliminate duplicates C: 12 30.736 2.305 0.764 0.925 1.000 0.909 CA 1.600 12 residues pruned to eliminate duplicates D: 9 10.897 1.978 0.785 0.626 0.875 0.625 CB 1.107 E: 17 32.399 2.121 0.891 0.881 1.000 0.875 CB 1.463 F: 12 28.732 2.290 0.648 0.931 1.000 0.818 CA 1.604 12 residues pruned to eliminate duplicates G: 11 14.368 1.974 0.192 0.896 1.000 1.000 CB 1.384 H: 13 15.921 2.140 0.060 0.922 1.000 0.833 CB 1.424 13 residues pruned to eliminate duplicates I: 12 27.285 2.199 0.665 0.929 1.000 1.000 CA 1.573 12 residues pruned to eliminate duplicates J: 13 27.365 2.126 0.876 0.885 1.000 0.583 CA 1.430 13 residues pruned to eliminate duplicates K: 11 32.497 2.321 0.778 0.930 1.000 0.900 CB 1.742 11 residues pruned to eliminate duplicates L: 12 23.645 2.143 0.528 0.889 1.000 0.909 CB 1.568 M: 43 31.226 2.184 0.576 0.506 0.905 0.571 CB 1.538 11 residues pruned to eliminate duplicates N: 18 29.981 2.003 0.947 0.869 1.000 0.706 CB 1.362 18 residues pruned to eliminate duplicates O: 19 33.302 1.975 0.969 0.894 1.000 0.667 CB 1.448 17 residues pruned to eliminate duplicates P: 21 16.829 1.956 0.502 0.449 0.950 0.650 CB 1.421 14 residues pruned to eliminate duplicates Q: 9 27.119 2.018 1.144 0.894 1.000 0.625 CB 1.590 R: 41 49.527 2.276 0.941 0.637 0.950 0.725 CB 1.641 43 residues pruned to eliminate duplicates S: 13 20.796 2.150 0.318 0.922 1.000 0.833 CA 1.490 13 residues pruned to eliminate duplicates T: 9 17.034 1.978 0.740 0.913 1.000 1.000 CB 1.238 U: 10 11.283 1.835 0.236 0.923 1.000 1.000 CB 1.165 10 residues pruned to eliminate duplicates V: 9 9.909 2.024 0.698 0.498 0.750 0.625 CB 1.362 9 residues pruned to eliminate duplicates W: 18 34.220 2.032 1.029 0.867 1.000 0.647 CB 1.473 18 residues pruned to eliminate duplicates X: 42 40.675 2.283 0.653 0.599 0.927 0.780 CB 1.653 42 residues pruned to eliminate duplicates Y: 10 19.702 1.803 0.801 0.879 1.000 0.667 CB 1.467 10 residues pruned to eliminate duplicates Z: 11 23.583 2.350 0.291 0.931 1.000 1.000 CA 1.718 11 residues pruned to eliminate duplicates Z: 71 43.611 2.170 0.642 0.541 0.914 0.614 CB 1.536 71 residues pruned to eliminate duplicates Z: 19 19.230 1.952 0.622 0.521 1.000 0.556 CB 1.402 19 residues pruned to eliminate duplicates Z: 24 16.834 2.005 0.414 0.530 0.870 0.609 CB 1.382 24 residues pruned to eliminate duplicates Z: 6 10.460 2.075 0.987 0.473 0.800 0.600 CB 1.456 Z: 9 14.243 1.956 0.514 0.907 0.875 0.875 CB 1.380 11 residues pruned to eliminate duplicates Z: 43 40.451 2.233 0.718 0.609 0.929 0.786 CB 1.581 43 residues pruned to eliminate duplicates Z: 9 18.548 2.115 0.561 0.921 1.000 1.000 CB 1.398 Z: 8 16.685 1.976 1.144 0.565 1.000 0.571 CB 1.397 9 residues pruned to eliminate duplicates Z: 9 15.124 2.006 0.403 0.900 1.000 0.875 CB 1.357 9 residues pruned to eliminate duplicates Z: 25 21.320 1.778 0.448 0.816 1.000 0.542 CB 1.284 Z: 14 16.445 1.948 0.276 0.833 0.923 0.846 CB 1.491 13 residues pruned to eliminate duplicates Z: 10 12.235 1.920 0.283 0.870 1.000 0.889 CB 1.209 9 residues pruned to eliminate duplicates Z: 10 14.138 1.830 0.324 0.907 1.000 0.889 CB 1.382 9 residues pruned to eliminate duplicates Z: 18 34.581 2.027 1.049 0.840 0.941 0.765 CA 1.601 18 residues pruned to eliminate duplicates Z: 18 32.855 2.016 1.003 0.886 1.000 0.941 CB 1.424 18 residues pruned to eliminate duplicates Z: 12 20.932 2.263 0.330 0.889 1.000 0.818 CB 1.510 12 residues pruned to eliminate duplicates Z: 10 11.922 1.879 0.196 0.877 0.889 0.778 CB 1.444 10 residues pruned to eliminate duplicates Z: 12 24.369 2.167 0.557 0.848 1.000 0.909 CB 1.616 12 residues pruned to eliminate duplicates Z: 13 28.624 2.084 0.676 0.893 1.000 0.917 CB 1.698 13 residues pruned to eliminate duplicates Z: 10 17.087 1.920 0.709 0.852 1.000 0.778 CB 1.284 9 residues pruned to eliminate duplicates Z: 22 11.789 1.780 0.354 0.399 0.905 0.476 CB 1.313 22 residues pruned to eliminate duplicates Z: 12 31.304 2.238 0.890 0.938 1.000 1.000 CA 1.551 12 residues pruned to eliminate duplicates Z: 22 25.035 1.933 0.606 0.857 1.000 0.667 CB 1.298 22 residues pruned to eliminate duplicates Z: 18 30.084 1.945 0.985 0.866 1.000 0.824 CB 1.384 18 residues pruned to eliminate duplicates Z: 10 13.465 1.725 0.522 0.912 1.000 1.000 CB 1.211 10 residues pruned to eliminate duplicates Z: 43 45.592 2.315 0.711 0.599 0.976 0.714 CB 1.655 43 residues pruned to eliminate duplicates Z: 43 48.187 2.286 0.885 0.626 0.976 0.810 CB 1.570 43 residues pruned to eliminate duplicates Z: 10 16.068 1.797 0.894 0.886 1.000 0.778 CB 1.135 10 residues pruned to eliminate duplicates Z: 9 11.214 1.996 0.298 0.831 1.000 0.875 CB 1.150 8 residues pruned to eliminate duplicates Z: 10 12.833 1.969 0.610 0.723 1.000 0.667 CB 1.103 10 residues pruned to eliminate duplicates Z: 10 18.104 1.925 0.658 0.885 0.889 0.889 CB 1.535 10 residues pruned to eliminate duplicates Z: 13 15.470 1.966 0.221 0.888 1.000 0.917 CB 1.340 13 residues pruned to eliminate duplicates Z: 45 19.840 1.913 0.568 0.463 0.886 0.568 CB 1.169 45 residues pruned to eliminate duplicates Z: 18 29.041 1.991 0.884 0.842 1.000 0.765 CB 1.399 18 residues pruned to eliminate duplicates Z: 7 9.135 1.919 0.230 0.871 1.000 0.667 CB 1.152 Z: 14 21.949 1.939 0.548 0.873 1.000 0.769 CB 1.477 14 residues pruned to eliminate duplicates Z: 10 22.315 1.912 1.033 0.906 1.000 1.000 CB 1.361 9 residues pruned to eliminate duplicates Z: 8 16.270 2.100 0.629 0.872 0.857 0.714 CB 1.528 8 residues pruned to eliminate duplicates Z: 20 20.245 1.989 0.688 0.584 0.947 0.789 CB 1.347 Z: 17 27.466 2.030 0.790 0.914 0.938 0.938 CB 1.426 17 residues pruned to eliminate duplicates Z: 9 18.243 2.046 0.805 0.894 1.000 0.875 CB 1.253 10 residues pruned to eliminate duplicates Z: 13 26.540 2.106 0.514 0.889 1.000 0.917 C 1.731 13 residues pruned to eliminate duplicates Z: 10 20.636 1.958 0.802 0.804 1.000 0.778 CB 1.494 10 residues pruned to eliminate duplicates Z: 12 25.043 2.128 0.503 0.888 1.000 1.000 CB 1.702 13 residues pruned to eliminate duplicates Z: 7 10.271 1.809 0.213 0.894 1.000 1.000 CA 1.371 7 residues pruned to eliminate duplicates Z: 55 34.613 2.047 0.564 0.664 0.944 0.667 CB 1.338 52 residues pruned to eliminate duplicates Z: 20 19.988 1.857 0.299 0.902 1.000 0.632 CB 1.356 21 residues pruned to eliminate duplicates Z: 10 13.271 1.845 0.514 0.860 0.889 0.778 CB 1.311 10 residues pruned to eliminate duplicates Z: 9 12.896 1.778 0.763 0.867 0.875 0.750 CB 1.216 10 residues pruned to eliminate duplicates Z: 9 13.949 1.969 0.519 0.843 0.875 0.750 CB 1.403 9 residues pruned to eliminate duplicates Z: 17 29.657 2.039 0.838 0.890 0.938 0.875 CB 1.519 17 residues pruned to eliminate duplicates Z: 21 21.650 1.841 0.592 0.847 0.900 0.750 CB 1.363 21 residues pruned to eliminate duplicates Z: 11 16.468 1.837 0.732 0.837 1.000 0.900 CB 1.224 11 residues pruned to eliminate duplicates Z: 25 25.339 1.765 0.674 0.857 1.000 0.708 CB 1.290 25 residues pruned to eliminate duplicates Z: 25 26.676 1.785 0.777 0.859 0.958 0.542 CB 1.318 25 residues pruned to eliminate duplicates Z: 8 6.850 1.851 0.149 0.878 0.857 0.857 CB 1.030 8 residues pruned to eliminate duplicates Z: 17 32.380 2.092 0.942 0.899 1.000 0.875 CB 1.424 17 residues pruned to eliminate duplicates Z: 18 31.410 1.984 0.893 0.891 1.000 0.765 CB 1.458 18 residues pruned to eliminate duplicates Z: 24 18.828 1.815 0.438 0.857 0.870 0.783 CB 1.275 24 residues pruned to eliminate duplicates Z: 70 43.553 2.139 0.608 0.578 0.942 0.681 CB 1.502 70 residues pruned to eliminate duplicates Z: 39 43.982 2.273 0.759 0.637 0.947 0.816 CB 1.658 39 residues pruned to eliminate duplicates Z: 8 10.909 1.665 0.418 0.819 1.000 0.571 CA 1.324 8 residues pruned to eliminate duplicates Z: 16 20.784 1.944 0.532 0.894 1.000 0.867 CB 1.293 16 residues pruned to eliminate duplicates Z: 6 8.576 1.838 0.070 0.861 1.000 1.000 CA 1.433 6 residues pruned to eliminate duplicates Z: 20 19.723 2.037 0.703 0.549 0.895 0.789 CB 1.390 20 residues pruned to eliminate duplicates Z: 10 9.763 1.697 0.248 0.858 1.000 0.889 CB 1.131 10 residues pruned to eliminate duplicates Z: 6 9.174 1.787 0.131 0.865 1.000 1.000 CA 1.487 6 residues pruned to eliminate duplicates Z: 34 27.293 2.016 0.695 0.609 0.939 0.576 CB 1.334 33 residues pruned to eliminate duplicates Z: 17 32.712 2.021 0.851 0.934 1.000 0.938 CB 1.524 17 residues pruned to eliminate duplicates Z: 22 22.347 1.805 0.573 0.857 0.952 0.667 CB 1.329 22 residues pruned to eliminate duplicates Z: 11 10.263 1.645 0.392 0.848 0.900 0.700 CB 1.169 10 residues pruned to eliminate duplicates Z: 7 7.865 1.779 -0.002 0.880 1.000 1.000 CA 1.311 7 residues pruned to eliminate duplicates Z: 45 50.751 2.293 0.850 0.618 0.977 0.750 CB 1.651 43 residues pruned to eliminate duplicates Z: 12 14.225 1.835 0.481 0.811 1.000 0.545 CB 1.203 12 residues pruned to eliminate duplicates Z: 17 26.876 2.071 0.693 0.890 1.000 0.750 CB 1.379 17 residues pruned to eliminate duplicates Z: 31 27.212 2.068 0.682 0.598 1.000 0.567 CB 1.301 31 residues pruned to eliminate duplicates Z: 25 20.340 1.723 0.679 0.798 0.917 0.667 CB 1.207 25 residues pruned to eliminate duplicates Z: 6 7.270 1.548 0.508 0.832 1.000 1.000 CB 1.046 4 residues pruned to eliminate duplicates Z: 26 22.049 1.903 0.616 0.550 0.960 0.720 CB 1.423 26 residues pruned to eliminate duplicates Z: 41 42.548 2.200 0.944 0.630 0.950 0.625 CB 1.466 41 residues pruned to eliminate duplicates Z: 13 21.987 2.075 0.340 0.882 1.000 0.833 CB 1.651 13 residues pruned to eliminate duplicates Z: 13 16.444 1.914 0.388 0.829 0.917 0.500 CB 1.467 13 residues pruned to eliminate duplicates Z: 108 41.209 1.930 0.612 0.600 0.944 0.654 CB 1.234 89 residues pruned to eliminate duplicates Z: 10 21.539 1.933 1.182 0.887 0.889 0.778 CB 1.381 10 residues pruned to eliminate duplicates Z: 8 8.495 1.956 0.217 0.387 1.000 0.429 CB 1.520 8 residues pruned to eliminate duplicates Z: 14 12.497 1.596 0.457 0.850 0.923 0.692 CB 1.197 14 residues pruned to eliminate duplicates Z: 23 21.073 1.813 0.348 0.854 1.000 0.727 CB 1.357 23 residues pruned to eliminate duplicates Z: 8 11.773 2.073 0.649 0.556 0.857 0.571 CB 1.438 8 residues pruned to eliminate duplicates Z: 20 17.065 1.907 0.155 0.865 1.000 0.842 CB 1.302 20 residues pruned to eliminate duplicates Z: 17 13.751 1.867 0.700 0.421 0.812 0.562 CA 1.447 17 residues pruned to eliminate duplicates Z: 17 33.151 2.087 0.971 0.879 1.000 0.812 CB 1.460 17 residues pruned to eliminate duplicates Z: 8 9.253 1.749 0.255 0.876 1.000 0.857 CA 1.158 8 residues pruned to eliminate duplicates Z: 20 20.850 1.874 0.375 0.862 1.000 0.579 CB 1.363 20 residues pruned to eliminate duplicates Z: 10 11.582 1.610 0.944 0.426 1.000 0.444 CA 1.333 6 residues pruned to eliminate duplicates Z: 11 17.694 1.929 0.495 0.910 1.000 0.800 CB 1.376 11 residues pruned to eliminate duplicates Z: 32 26.634 2.106 0.658 0.598 0.935 0.677 CB 1.334 32 residues pruned to eliminate duplicates Z: 12 13.959 1.826 0.335 0.828 1.000 0.727 CB 1.300 12 residues pruned to eliminate duplicates Z: 7 16.080 2.171 0.382 0.889 1.000 1.000 CB 1.575 7 residues pruned to eliminate duplicates Z: 45 42.541 2.245 0.705 0.594 1.000 0.682 CB 1.531 45 residues pruned to eliminate duplicates Z: 31 23.520 2.083 0.575 0.623 0.900 0.667 CB 1.294 31 residues pruned to eliminate duplicates Z: 9 25.903 1.977 1.087 0.880 1.000 0.625 CB 1.609 9 residues pruned to eliminate duplicates Z: 17 31.988 2.044 0.946 0.894 1.000 0.688 CB 1.442 17 residues pruned to eliminate duplicates Z: 20 14.958 1.902 -0.001 0.852 1.000 0.789 CB 1.336 20 residues pruned to eliminate duplicates Z: 10 12.453 1.753 0.333 0.852 1.000 0.889 CB 1.314 10 residues pruned to eliminate duplicates Z: 32 40.647 2.355 0.907 0.535 0.935 0.645 CB 1.678 32 residues pruned to eliminate duplicates Z: 9 16.743 2.031 0.484 0.925 1.000 1.000 CB 1.378 9 residues pruned to eliminate duplicates Z: 14 19.279 2.150 0.897 0.462 0.923 0.692 CB 1.477 14 residues pruned to eliminate duplicates Z: 15 8.330 1.846 0.490 0.479 0.857 0.500 CB 0.965 15 residues pruned to eliminate duplicates Z: 10 17.968 2.004 0.667 0.845 1.000 0.667 CB 1.333 10 residues pruned to eliminate duplicates Z: 23 24.215 1.905 0.629 0.842 0.955 0.727 CB 1.299 23 residues pruned to eliminate duplicates Z: 41 23.264 1.936 0.570 0.692 0.825 0.600 CB 1.231 41 residues pruned to eliminate duplicates Z: 17 12.591 1.860 0.056 0.740 1.000 0.750 CB 1.292 17 residues pruned to eliminate duplicates Z: 6 2.522 1.648 0.053 0.161 0.800 0.600 CB 1.228 6 residues pruned to eliminate duplicates Z: 12 34.149 2.259 1.005 0.937 1.000 0.636 CB 1.582 12 residues pruned to eliminate duplicates Z: 10 7.319 1.622 0.218 0.796 0.889 0.778 CB 1.072 10 residues pruned to eliminate duplicates Z: 32 31.860 2.266 0.557 0.539 0.935 0.677 CB 1.669 32 residues pruned to eliminate duplicates Z: 8 21.134 1.903 1.203 0.896 1.000 0.857 CB 1.365 8 residues pruned to eliminate duplicates Z: 18 30.348 1.985 0.751 0.861 1.000 0.882 CB 1.555 18 residues pruned to eliminate duplicates Z: 85 40.711 1.965 0.612 0.666 0.940 0.631 CB 1.278 85 residues pruned to eliminate duplicates Z: 12 11.731 2.012 -0.106 0.893 0.909 0.909 CB 1.553 12 residues pruned to eliminate duplicates Z: 8 14.482 2.043 0.918 0.577 1.000 0.571 CB 1.297 9 residues pruned to eliminate duplicates Z: 31 28.005 2.033 0.830 0.570 0.933 0.667 CB 1.377 31 residues pruned to eliminate duplicates Z: 40 26.985 1.928 0.577 0.664 0.821 0.436 CB 1.489 40 residues pruned to eliminate duplicates Z: 22 20.875 1.828 0.369 0.861 1.000 0.714 CB 1.338 22 residues pruned to eliminate duplicates Z: 11 14.252 1.899 0.322 0.864 0.900 0.800 CB 1.463 11 residues pruned to eliminate duplicates Z: 11 8.524 1.829 0.021 0.836 1.000 0.800 CB 1.081 11 residues pruned to eliminate duplicates Z: 14 9.757 1.978 0.528 0.588 0.769 0.615 CB 1.070 14 residues pruned to eliminate duplicates Z: 11 17.613 1.940 0.802 0.834 1.000 0.900 CB 1.195 11 residues pruned to eliminate duplicates Z: 58 35.580 2.028 0.604 0.666 0.930 0.614 CB 1.336 58 residues pruned to eliminate duplicates Z: 6 9.595 2.050 0.129 0.810 1.000 0.600 CB 1.416 6 residues pruned to eliminate duplicates Z: 24 22.215 1.821 0.391 0.864 1.000 0.783 CB 1.341 24 residues pruned to eliminate duplicates Z: 10 11.090 1.645 0.323 0.842 1.000 0.667 N 1.266 10 residues pruned to eliminate duplicates Z: 32 26.240 2.243 0.378 0.521 0.935 0.677 CB 1.596 32 residues pruned to eliminate duplicates Z: 7 6.123 1.921 -0.044 0.752 1.000 0.500 CB 1.086 7 residues pruned to eliminate duplicates Z: 8 4.318 1.622 0.135 0.687 0.857 0.714 CB 0.872 7 residues pruned to eliminate duplicates Z: 9 11.112 2.088 0.074 0.830 0.875 0.875 CB 1.506 9 residues pruned to eliminate duplicates Z: 6 8.529 1.842 0.026 0.858 1.000 1.000 CA 1.487 6 residues pruned to eliminate duplicates Z: 12 28.433 2.062 0.809 0.899 1.000 0.727 CB 1.643 13 residues pruned to eliminate duplicates Z: 6 4.978 1.826 0.316 0.801 0.600 0.400 CB 1.187 6 residues pruned to eliminate duplicates Z: 26 19.002 1.919 0.442 0.697 0.880 0.640 CB 1.303 26 residues pruned to eliminate duplicates Z: 7 5.114 1.495 0.484 0.686 1.000 0.667 CB 0.794 Z: 13 23.042 1.960 0.697 0.889 0.917 0.667 C 1.571 13 residues pruned to eliminate duplicates Z: 24 20.948 1.823 0.516 0.857 0.913 0.739 CB 1.276 24 residues pruned to eliminate duplicates Z: 11 14.424 1.955 0.456 0.876 0.900 0.600 C 1.294 11 residues pruned to eliminate duplicates Z: 27 30.281 2.136 0.683 0.564 0.962 0.692 CB 1.615 27 residues pruned to eliminate duplicates Z: 16 26.960 2.024 0.887 0.889 1.000 0.800 CB 1.312 16 residues pruned to eliminate duplicates Z: 25 28.635 2.236 0.895 0.563 0.833 0.750 CB 1.557 25 residues pruned to eliminate duplicates Z: 19 19.735 1.911 0.535 0.838 0.944 0.667 CB 1.255 19 residues pruned to eliminate duplicates Z: 10 17.132 1.916 0.519 0.901 1.000 0.889 CB 1.400 10 residues pruned to eliminate duplicates Z: 55 41.998 2.191 0.768 0.581 0.907 0.648 CB 1.504 55 residues pruned to eliminate duplicates Z: 9 15.367 1.802 0.959 0.883 0.750 0.750 C 1.484 9 residues pruned to eliminate duplicates Z: 37 25.223 2.025 0.485 0.619 0.972 0.722 CB 1.286 37 residues pruned to eliminate duplicates Z: 14 10.606 1.494 0.396 0.800 1.000 0.692 CB 1.085 14 residues pruned to eliminate duplicates Z: 14 9.250 1.654 0.693 0.587 1.000 0.538 CB 0.843 14 residues pruned to eliminate duplicates Z: 11 17.671 2.061 0.558 0.593 1.000 0.600 CA 1.592 11 residues pruned to eliminate duplicates Z: 19 29.375 2.114 0.736 0.826 0.944 0.778 CB 1.506 27 residues pruned to eliminate duplicates Z: 8 5.576 1.429 0.668 0.492 1.000 0.714 CB 0.891 Z: 23 19.975 1.853 0.428 0.808 0.955 0.545 CB 1.289 23 residues pruned to eliminate duplicates Z: 15 24.376 1.820 1.047 0.781 0.929 0.571 CB 1.471 15 residues pruned to eliminate duplicates Z: 9 22.777 1.981 0.903 0.927 1.000 0.500 CB 1.496 9 residues pruned to eliminate duplicates Z: 12 18.267 2.048 0.368 0.913 1.000 0.909 C 1.392 12 residues pruned to eliminate duplicates Z: 9 2.495 1.256 0.282 0.187 0.750 0.375 CB 1.064 4 residues pruned to eliminate duplicates Z: 53 31.073 2.080 0.502 0.480 0.942 0.558 CB 1.493 53 residues pruned to eliminate duplicates Z: 11 15.734 1.937 0.928 0.741 1.000 0.600 CB 1.074 11 residues pruned to eliminate duplicates Z: 12 15.754 2.029 0.233 0.878 1.000 0.909 CB 1.377 12 residues pruned to eliminate duplicates Z: 14 15.287 1.859 0.309 0.811 0.923 0.846 CB 1.441 14 residues pruned to eliminate duplicates Z: 8 11.301 1.939 0.571 0.869 1.000 1.000 CB 1.025 8 residues pruned to eliminate duplicates Z: 6 6.100 1.844 0.919 0.473 0.600 0.600 CB 1.321 6 residues pruned to eliminate duplicates Z: 16 31.990 2.106 1.022 0.887 0.933 0.667 CB 1.498 16 residues pruned to eliminate duplicates Z: 7 6.389 1.586 0.265 0.515 1.000 0.500 CB 1.281 7 residues pruned to eliminate duplicates Z: 20 19.347 1.762 0.510 0.859 0.947 0.684 CB 1.295 20 residues pruned to eliminate duplicates Z: 8 13.037 1.818 0.493 0.795 1.000 0.714 C 1.402 8 residues pruned to eliminate duplicates Z: 26 39.257 2.336 0.835 0.595 1.000 0.840 CB 1.672 26 residues pruned to eliminate duplicates Z: 82 36.567 1.940 0.683 0.627 0.938 0.617 CB 1.177 94 residues pruned to eliminate duplicates Z: 11 14.046 1.957 0.293 0.878 0.900 0.900 CA 1.415 11 residues pruned to eliminate duplicates Z: 12 11.128 1.711 0.287 0.866 0.909 0.909 CB 1.226 12 residues pruned to eliminate duplicates Z: 65 40.945 2.107 0.839 0.528 0.922 0.719 CB 1.394 66 residues pruned to eliminate duplicates Z: 31 26.934 2.065 0.654 0.523 0.967 0.600 CB 1.457 31 residues pruned to eliminate duplicates Z: 8 11.187 1.819 0.391 0.864 1.000 0.857 CB 1.225 8 residues pruned to eliminate duplicates Z: 6 2.885 1.596 -0.014 0.465 0.800 0.600 CB 1.062 6 residues pruned to eliminate duplicates Z: 11 13.713 1.837 0.774 0.504 1.000 0.600 CB 1.326 11 residues pruned to eliminate duplicates Z: 56 32.842 1.978 0.675 0.646 0.909 0.655 CB 1.283 56 residues pruned to eliminate duplicates Z: 8 7.209 1.951 0.466 0.461 0.857 0.571 CB 1.157 8 residues pruned to eliminate duplicates Z: 6 4.644 1.419 0.151 0.768 1.000 1.000 CA 1.002 Z: 12 9.833 1.796 0.743 0.303 0.909 0.545 CB 1.298 12 residues pruned to eliminate duplicates Z: 54 32.059 2.018 0.649 0.621 0.906 0.660 CB 1.304 54 residues pruned to eliminate duplicates Z: 59 31.155 1.943 0.472 0.670 0.948 0.741 CB 1.289 59 residues pruned to eliminate duplicates Z: 14 21.790 2.207 0.904 0.569 1.000 0.615 CB 1.345 22 residues pruned to eliminate duplicates Z: 6 4.643 1.909 -0.011 0.831 0.800 0.600 CB 1.033 6 residues pruned to eliminate duplicates Z: 6 3.075 1.245 0.408 0.808 0.800 0.400 CB 0.750 6 residues pruned to eliminate duplicates Z: 8 23.530 2.084 0.977 0.921 1.000 0.714 CB 1.518 8 residues pruned to eliminate duplicates Z: 34 35.368 2.196 0.657 0.587 0.970 0.788 CB 1.605 34 residues pruned to eliminate duplicates Z: 10 12.235 1.800 0.388 0.796 1.000 0.778 CB 1.259 10 residues pruned to eliminate duplicates Z: 7 4.431 1.605 0.371 0.371 0.833 0.667 CB 1.133 Z: 18 12.295 1.964 0.179 0.424 1.000 0.824 CB 1.394 18 residues pruned to eliminate duplicates Z: 12 16.068 2.096 0.171 0.884 1.000 0.909 CA 1.426 12 residues pruned to eliminate duplicates Z: 19 18.779 1.964 0.531 0.565 0.889 0.556 CB 1.555 19 residues pruned to eliminate duplicates 203 residues left after pruning, divided into chains as follows: A: 7 B: 196 CC for partial structure against native data = 33.02 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.376, Connect. = 0.772 for dens.mod. cycle 1 = 0.300, Contrast = 0.422, Connect. = 0.781 for dens.mod. cycle 2 = 0.300, Contrast = 0.518, Connect. = 0.819 for dens.mod. cycle 3 = 0.299, Contrast = 0.521, Connect. = 0.818 for dens.mod. cycle 4 = 0.299, Contrast = 0.530, Connect. = 0.819 for dens.mod. cycle 5 = 0.299, Contrast = 0.534, Connect. = 0.819 for dens.mod. cycle 6 = 0.299, Contrast = 0.541, Connect. = 0.820 for dens.mod. cycle 7 = 0.299, Contrast = 0.544, Connect. = 0.820 for dens.mod. cycle 8 = 0.299, Contrast = 0.549, Connect. = 0.820 for dens.mod. cycle 9 = 0.299, Contrast = 0.552, Connect. = 0.821 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1742 peaks > 0.5 sigma used to seed fragment search Space for about 228 unique residues taking solvent into account 318 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 43 53.433 2.456 0.721 0.586 0.976 0.690 CB 1.839 B: 13 33.412 2.298 0.729 0.886 1.000 0.667 CA 1.751 13 residues pruned to eliminate duplicates C: 30 42.705 2.494 0.659 0.555 0.966 0.724 CB 1.882 30 residues pruned to eliminate duplicates D: 12 32.725 2.381 0.598 0.923 1.000 1.000 CB 1.822 12 residues pruned to eliminate duplicates E: 12 32.669 2.448 0.705 0.905 0.909 0.909 CB 1.847 12 residues pruned to eliminate duplicates F: 20 33.897 2.057 0.846 0.857 0.895 0.737 C 1.688 G: 9 12.365 2.093 0.386 0.485 0.875 0.500 C 1.748 H: 12 35.336 2.295 0.754 0.854 1.000 0.818 CA 1.955 12 residues pruned to eliminate duplicates I: 18 31.445 2.234 0.613 0.870 0.882 0.647 C 1.751 18 residues pruned to eliminate duplicates J: 12 24.946 2.434 0.354 0.894 0.909 0.818 CB 1.802 12 residues pruned to eliminate duplicates K: 12 36.918 2.429 0.866 0.916 1.000 0.727 CB 1.734 12 residues pruned to eliminate duplicates L: 12 25.241 2.398 0.262 0.900 1.000 0.909 CB 1.796 12 residues pruned to eliminate duplicates M: 12 24.991 2.333 0.288 0.869 1.000 0.818 C 1.831 12 residues pruned to eliminate duplicates N: 17 41.851 2.353 0.662 0.879 1.000 0.875 CA 1.941 20 residues pruned to eliminate duplicates O: 11 10.110 1.906 0.456 0.398 0.800 0.600 C 1.602 9 residues pruned to eliminate duplicates P: 12 26.076 2.440 0.392 0.906 0.909 0.818 CB 1.812 12 residues pruned to eliminate duplicates Q: 19 36.122 2.173 0.654 0.833 1.000 0.778 C 1.777 19 residues pruned to eliminate duplicates R: 71 53.291 2.343 0.548 0.541 0.914 0.586 CB 1.845 43 residues pruned to eliminate duplicates S: 12 26.292 2.409 0.319 0.923 1.000 0.909 CA 1.754 12 residues pruned to eliminate duplicates T: 45 49.513 2.407 0.672 0.605 0.932 0.795 CB 1.803 45 residues pruned to eliminate duplicates U: 18 38.733 2.247 0.657 0.861 1.000 0.706 CA 1.854 18 residues pruned to eliminate duplicates V: 17 41.938 2.315 0.784 0.879 1.000 0.812 C 1.841 17 residues pruned to eliminate duplicates W: 13 24.864 2.193 0.327 0.882 1.000 0.833 CB 1.785 13 residues pruned to eliminate duplicates X: 13 30.997 2.264 0.927 0.863 0.917 0.583 CB 1.641 13 residues pruned to eliminate duplicates Y: 11 15.534 2.135 0.086 0.901 1.000 1.000 CB 1.512 Z: 12 27.369 2.226 0.600 0.882 1.000 0.818 CB 1.677 12 residues pruned to eliminate duplicates Z: 54 49.009 2.382 0.638 0.580 0.887 0.642 CB 1.801 54 residues pruned to eliminate duplicates Z: 8 14.613 2.187 0.391 0.569 1.000 0.571 CA 1.699 11 residues pruned to eliminate duplicates Z: 61 47.882 2.285 0.559 0.508 0.933 0.650 CB 1.844 60 residues pruned to eliminate duplicates Z: 18 29.454 2.042 0.625 0.895 1.000 0.824 CA 1.544 Z: 7 27.404 2.327 0.722 0.891 1.000 0.500 CB 2.006 7 residues pruned to eliminate duplicates Z: 18 39.713 2.250 0.730 0.876 1.000 0.765 C 1.798 18 residues pruned to eliminate duplicates Z: 19 31.962 2.109 0.612 0.809 1.000 0.722 C 1.694 18 residues pruned to eliminate duplicates Z: 20 32.132 2.038 0.581 0.872 1.000 0.789 CA 1.667 18 residues pruned to eliminate duplicates Z: 11 25.694 2.329 0.428 0.869 1.000 0.900 C 1.785 11 residues pruned to eliminate duplicates Z: 49 33.505 2.128 0.596 0.507 0.938 0.708 CB 1.508 28 residues pruned to eliminate duplicates Z: 10 17.483 1.973 0.454 0.907 1.000 1.000 CB 1.444 Z: 19 34.222 2.135 0.561 0.875 1.000 0.833 CA 1.760 19 residues pruned to eliminate duplicates Z: 39 35.519 2.026 0.438 0.828 0.921 0.816 CA 1.617 40 residues pruned to eliminate duplicates Z: 17 43.839 2.342 0.745 0.878 1.000 0.875 CB 1.946 17 residues pruned to eliminate duplicates Z: 11 22.455 1.811 0.775 0.904 1.000 0.700 CA 1.574 11 residues pruned to eliminate duplicates Z: 8 17.377 2.138 0.401 0.872 1.000 1.000 C 1.599 Z: 23 29.822 2.168 0.349 0.823 1.000 0.636 CB 1.642 19 residues pruned to eliminate duplicates Z: 12 18.376 2.214 0.145 0.922 1.000 1.000 CB 1.536 12 residues pruned to eliminate duplicates Z: 18 39.987 2.216 0.738 0.868 1.000 0.824 CA 1.840 18 residues pruned to eliminate duplicates Z: 45 53.650 2.422 0.730 0.585 0.955 0.773 CB 1.865 45 residues pruned to eliminate duplicates Z: 23 25.186 2.038 0.362 0.852 0.909 0.727 CB 1.573 23 residues pruned to eliminate duplicates Z: 10 11.772 2.059 0.510 0.488 0.778 0.444 CB 1.643 10 residues pruned to eliminate duplicates Z: 12 27.858 2.333 0.384 0.890 1.000 0.909 C 1.872 12 residues pruned to eliminate duplicates Z: 7 10.664 2.126 0.547 0.414 1.000 0.333 CB 1.448 Z: 24 23.689 2.132 0.317 0.566 0.957 0.609 CA 1.726 24 residues pruned to eliminate duplicates Z: 10 15.991 2.041 0.541 0.761 1.000 0.778 CB 1.344 8 residues pruned to eliminate duplicates Z: 15 20.425 2.003 0.283 0.877 1.000 0.857 CB 1.542 15 residues pruned to eliminate duplicates Z: 9 20.757 1.916 0.841 0.841 1.000 0.500 CB 1.552 9 residues pruned to eliminate duplicates Z: 43 49.192 2.484 0.511 0.602 0.976 0.833 CB 1.879 43 residues pruned to eliminate duplicates Z: 10 12.479 2.009 0.220 0.847 0.889 0.667 CB 1.418 10 residues pruned to eliminate duplicates Z: 10 14.410 1.861 0.475 0.838 0.889 0.556 CB 1.471 10 residues pruned to eliminate duplicates Z: 9 14.701 2.055 0.396 0.848 1.000 0.875 CB 1.344 9 residues pruned to eliminate duplicates Z: 13 27.757 2.219 0.429 0.868 1.000 0.750 CA 1.848 13 residues pruned to eliminate duplicates Z: 12 27.146 2.305 0.386 0.910 1.000 0.909 CA 1.817 12 residues pruned to eliminate duplicates Z: 10 14.564 1.801 0.608 0.874 0.889 0.889 CB 1.374 Z: 41 22.593 1.899 0.528 0.455 0.950 0.650 CB 1.357 36 residues pruned to eliminate duplicates Z: 21 21.938 1.962 0.390 0.839 0.950 0.750 CA 1.414 21 residues pruned to eliminate duplicates Z: 10 17.698 2.239 0.186 0.867 1.000 1.000 CB 1.626 10 residues pruned to eliminate duplicates Z: 12 25.012 2.181 0.377 0.915 1.000 0.909 CA 1.776 12 residues pruned to eliminate duplicates Z: 45 52.985 2.427 0.739 0.600 0.955 0.727 CB 1.802 45 residues pruned to eliminate duplicates Z: 18 28.726 2.234 0.269 0.869 1.000 0.882 C 1.795 18 residues pruned to eliminate duplicates Z: 10 10.885 1.735 0.402 0.883 1.000 0.889 CB 1.079 10 residues pruned to eliminate duplicates Z: 9 16.581 2.141 0.551 0.852 1.000 0.750 CB 1.305 9 residues pruned to eliminate duplicates Z: 10 14.852 1.809 0.491 0.791 1.000 0.778 CA 1.421 10 residues pruned to eliminate duplicates Z: 10 13.792 1.989 0.207 0.822 1.000 0.889 CA 1.448 10 residues pruned to eliminate duplicates Z: 14 28.057 2.111 0.593 0.865 1.000 0.692 C 1.695 14 residues pruned to eliminate duplicates Z: 16 36.261 2.367 0.495 0.877 1.000 0.867 CA 1.922 16 residues pruned to eliminate duplicates Z: 13 25.077 2.180 0.450 0.872 1.000 0.833 CB 1.669 13 residues pruned to eliminate duplicates Z: 25 28.541 1.965 0.369 0.871 1.000 0.708 CB 1.579 25 residues pruned to eliminate duplicates Z: 8 12.679 2.150 0.221 0.899 1.000 1.000 CB 1.304 8 residues pruned to eliminate duplicates Z: 10 16.332 1.946 0.514 0.874 1.000 0.778 CB 1.345 9 residues pruned to eliminate duplicates Z: 15 15.975 2.015 0.525 0.511 0.929 0.857 CB 1.480 15 residues pruned to eliminate duplicates Z: 50 38.204 2.335 0.385 0.439 0.939 0.633 CB 1.914 50 residues pruned to eliminate duplicates Z: 11 30.109 2.492 0.498 0.883 1.000 1.000 CB 1.844 11 residues pruned to eliminate duplicates Z: 19 27.498 2.062 0.451 0.860 1.000 0.611 CA 1.593 19 residues pruned to eliminate duplicates Z: 8 11.697 1.794 0.280 0.874 1.000 0.857 CA 1.402 8 residues pruned to eliminate duplicates Z: 23 18.882 1.949 0.555 0.508 0.955 0.682 CB 1.381 23 residues pruned to eliminate duplicates Z: 18 34.387 2.258 0.645 0.886 0.941 0.765 C 1.722 18 residues pruned to eliminate duplicates Z: 10 15.976 2.073 0.235 0.807 1.000 0.889 CB 1.592 9 residues pruned to eliminate duplicates Z: 34 37.150 2.156 0.629 0.692 0.970 0.667 CB 1.593 36 residues pruned to eliminate duplicates Z: 24 29.094 2.069 0.484 0.811 0.913 0.652 CA 1.650 24 residues pruned to eliminate duplicates Z: 14 22.802 2.124 0.395 0.849 0.923 0.846 CB 1.715 14 residues pruned to eliminate duplicates Z: 102 56.549 2.194 0.523 0.630 0.970 0.594 CB 1.535 94 residues pruned to eliminate duplicates Z: 17 38.977 2.312 0.650 0.871 1.000 0.875 CB 1.863 17 residues pruned to eliminate duplicates Z: 34 27.994 2.090 0.609 0.587 0.848 0.727 C 1.570 34 residues pruned to eliminate duplicates Z: 131 65.828 2.220 0.643 0.589 0.908 0.615 CB 1.601 131 residues pruned to eliminate duplicates Z: 9 23.586 2.111 0.601 0.906 1.000 0.750 CB 1.754 10 residues pruned to eliminate duplicates Z: 6 7.601 1.866 0.272 0.741 0.800 0.600 N 1.444 6 residues pruned to eliminate duplicates Z: 11 16.572 2.153 0.130 0.873 1.000 0.900 CB 1.569 11 residues pruned to eliminate duplicates Z: 16 37.791 2.353 0.774 0.879 0.933 0.733 C 1.816 16 residues pruned to eliminate duplicates Z: 92 55.996 2.187 0.538 0.684 0.945 0.615 CB 1.560 92 residues pruned to eliminate duplicates Z: 8 7.801 1.928 0.148 0.797 0.857 0.714 CB 1.198 8 residues pruned to eliminate duplicates Z: 6 10.536 2.107 0.039 0.885 1.000 0.600 CB 1.554 6 residues pruned to eliminate duplicates Z: 59 42.718 2.303 0.416 0.494 0.948 0.534 CB 1.824 59 residues pruned to eliminate duplicates Z: 7 10.484 1.854 0.093 0.873 1.000 1.000 C 1.538 7 residues pruned to eliminate duplicates Z: 18 38.556 2.217 0.733 0.874 1.000 0.824 CA 1.771 18 residues pruned to eliminate duplicates Z: 18 41.556 2.253 0.776 0.876 1.000 0.824 CA 1.830 18 residues pruned to eliminate duplicates Z: 45 54.214 2.378 0.912 0.598 0.955 0.636 CB 1.716 45 residues pruned to eliminate duplicates Z: 6 6.056 1.583 0.440 0.721 0.800 0.800 C 1.217 6 residues pruned to eliminate duplicates Z: 16 43.396 2.364 0.774 0.888 1.000 0.867 CB 1.924 16 residues pruned to eliminate duplicates Z: 9 20.109 2.118 0.816 0.919 1.000 0.625 CB 1.303 9 residues pruned to eliminate duplicates Z: 42 44.927 2.102 0.567 0.825 0.927 0.756 CB 1.734 42 residues pruned to eliminate duplicates Z: 18 32.224 2.255 0.411 0.870 1.000 0.824 C 1.793 18 residues pruned to eliminate duplicates Z: 9 15.661 2.154 0.501 0.904 1.000 1.000 CB 1.220 9 residues pruned to eliminate duplicates Z: 14 27.336 2.067 0.688 0.901 0.923 0.769 C 1.681 14 residues pruned to eliminate duplicates Z: 12 28.578 2.342 0.408 0.889 1.000 0.909 CB 1.881 12 residues pruned to eliminate duplicates Z: 9 19.266 2.098 0.788 0.915 1.000 0.875 CB 1.284 9 residues pruned to eliminate duplicates Z: 7 14.742 1.958 0.552 0.752 1.000 0.500 C 1.582 7 residues pruned to eliminate duplicates Z: 10 15.894 2.062 0.365 0.803 1.000 0.667 CA 1.445 10 residues pruned to eliminate duplicates Z: 107 57.691 2.206 0.530 0.659 0.925 0.708 CB 1.549 103 residues pruned to eliminate duplicates Z: 105 62.127 2.227 0.547 0.676 0.962 0.635 CB 1.564 106 residues pruned to eliminate duplicates Z: 13 15.268 2.150 -0.075 0.895 1.000 1.000 CB 1.589 13 residues pruned to eliminate duplicates Z: 6 5.990 2.013 -0.229 0.752 1.000 0.800 CB 1.378 Z: 18 33.065 2.147 0.648 0.851 0.941 0.824 CB 1.782 18 residues pruned to eliminate duplicates Z: 13 6.567 1.731 0.477 0.283 0.833 0.500 CB 1.136 13 residues pruned to eliminate duplicates Z: 9 14.999 1.912 0.476 0.865 0.875 0.500 CB 1.573 9 residues pruned to eliminate duplicates Z: 12 24.488 2.217 0.328 0.900 1.000 1.000 CB 1.792 12 residues pruned to eliminate duplicates Z: 12 17.149 1.788 0.453 0.865 0.909 0.636 CB 1.603 12 residues pruned to eliminate duplicates Z: 18 17.922 2.154 0.332 0.506 0.882 0.529 CB 1.706 18 residues pruned to eliminate duplicates Z: 19 18.206 1.932 0.178 0.861 0.889 0.556 CB 1.559 19 residues pruned to eliminate duplicates Z: 8 14.575 2.147 0.485 0.888 1.000 0.857 CB 1.245 8 residues pruned to eliminate duplicates Z: 6 9.883 2.152 -0.022 0.889 1.000 0.800 CB 1.513 6 residues pruned to eliminate duplicates Z: 9 10.071 1.927 0.375 0.844 1.000 0.875 CB 0.999 9 residues pruned to eliminate duplicates Z: 10 18.810 1.889 0.899 0.851 1.000 0.778 CB 1.293 10 residues pruned to eliminate duplicates Z: 11 23.637 2.412 0.234 0.916 1.000 1.000 CB 1.774 11 residues pruned to eliminate duplicates Z: 19 28.993 2.125 0.419 0.854 1.000 0.722 CA 1.674 19 residues pruned to eliminate duplicates Z: 8 16.067 1.713 0.784 0.876 1.000 0.714 C 1.444 14 residues pruned to eliminate duplicates Z: 8 12.626 2.047 0.318 0.758 1.000 0.571 CA 1.407 8 residues pruned to eliminate duplicates Z: 18 26.157 2.190 0.631 0.622 0.882 0.706 CB 1.794 18 residues pruned to eliminate duplicates Z: 7 7.077 1.983 0.015 0.591 0.833 0.833 CA 1.579 7 residues pruned to eliminate duplicates Z: 106 53.684 2.152 0.482 0.634 0.933 0.657 CB 1.552 106 residues pruned to eliminate duplicates Z: 10 16.775 2.186 0.331 0.854 1.000 1.000 CB 1.421 10 residues pruned to eliminate duplicates Z: 10 12.314 1.829 0.467 0.843 0.889 0.889 CA 1.281 10 residues pruned to eliminate duplicates Z: 18 22.353 2.113 0.222 0.836 1.000 0.824 CB 1.571 18 residues pruned to eliminate duplicates Z: 9 12.503 1.863 0.149 0.905 1.000 0.875 CB 1.470 9 residues pruned to eliminate duplicates Z: 72 51.752 2.293 0.576 0.531 0.930 0.648 CB 1.775 72 residues pruned to eliminate duplicates Z: 92 57.680 2.262 0.585 0.541 0.934 0.648 CB 1.734 92 residues pruned to eliminate duplicates Z: 9 11.728 1.896 0.239 0.829 1.000 0.875 CB 1.328 9 residues pruned to eliminate duplicates Z: 27 21.018 2.000 0.442 0.662 0.923 0.692 CB 1.332 27 residues pruned to eliminate duplicates Z: 24 30.418 2.068 0.469 0.858 0.913 0.652 CB 1.685 24 residues pruned to eliminate duplicates Z: 8 14.850 2.062 0.407 0.920 1.000 1.000 CB 1.362 8 residues pruned to eliminate duplicates Z: 18 31.503 2.136 0.446 0.884 1.000 0.941 CB 1.787 18 residues pruned to eliminate duplicates Z: 10 15.261 1.804 0.612 0.868 0.889 0.889 CB 1.439 10 residues pruned to eliminate duplicates Z: 18 32.838 2.171 0.547 0.868 1.000 0.824 CB 1.734 18 residues pruned to eliminate duplicates Z: 21 25.530 2.040 0.754 0.613 0.950 0.700 CB 1.509 21 residues pruned to eliminate duplicates Z: 7 10.004 2.043 -0.016 0.878 1.000 0.667 CA 1.473 7 residues pruned to eliminate duplicates Z: 76 54.384 2.163 0.644 0.711 0.920 0.587 CB 1.585 75 residues pruned to eliminate duplicates Z: 9 11.960 1.849 0.446 0.883 1.000 0.750 CB 1.143 9 residues pruned to eliminate duplicates Z: 7 11.379 1.929 0.322 0.898 1.000 1.000 CA 1.303 7 residues pruned to eliminate duplicates Z: 15 14.180 2.038 0.485 0.527 0.857 0.643 CB 1.422 15 residues pruned to eliminate duplicates Z: 62 42.049 2.151 0.578 0.629 0.918 0.590 CB 1.531 62 residues pruned to eliminate duplicates Z: 11 10.060 1.868 0.644 0.537 0.800 0.600 CB 1.249 11 residues pruned to eliminate duplicates Z: 9 5.770 1.677 -0.081 0.748 0.875 0.500 CA 1.212 9 residues pruned to eliminate duplicates Z: 10 14.637 1.931 0.509 0.845 0.889 0.778 CA 1.401 10 residues pruned to eliminate duplicates Z: 13 41.504 2.259 1.217 0.930 1.000 0.667 CB 1.672 13 residues pruned to eliminate duplicates Z: 7 6.672 1.847 0.060 0.663 0.833 0.500 CB 1.436 7 residues pruned to eliminate duplicates Z: 24 28.712 2.070 0.523 0.818 0.870 0.565 CA 1.657 24 residues pruned to eliminate duplicates Z: 12 25.380 2.231 0.578 0.906 0.909 0.727 CB 1.701 12 residues pruned to eliminate duplicates Z: 42 30.288 2.087 0.495 0.668 0.854 0.634 CB 1.522 42 residues pruned to eliminate duplicates Z: 24 25.647 2.071 0.270 0.853 0.957 0.826 CB 1.571 24 residues pruned to eliminate duplicates Z: 39 41.863 2.095 0.623 0.825 0.895 0.684 CB 1.686 39 residues pruned to eliminate duplicates Z: 18 31.769 2.172 0.522 0.866 1.000 0.824 C 1.707 18 residues pruned to eliminate duplicates Z: 8 22.405 2.249 0.681 0.873 0.857 0.571 C 1.903 8 residues pruned to eliminate duplicates Z: 9 12.322 2.060 0.537 0.830 0.625 0.625 CB 1.654 9 residues pruned to eliminate duplicates Z: 54 48.237 2.359 0.565 0.583 0.906 0.660 CB 1.830 54 residues pruned to eliminate duplicates Z: 17 41.807 2.292 0.878 0.905 0.938 0.875 C 1.843 17 residues pruned to eliminate duplicates Z: 32 30.880 2.147 0.640 0.572 0.968 0.645 CB 1.518 32 residues pruned to eliminate duplicates Z: 90 50.562 2.196 0.442 0.656 0.910 0.663 CB 1.609 90 residues pruned to eliminate duplicates Z: 20 28.739 2.015 0.515 0.877 1.000 0.737 CA 1.570 20 residues pruned to eliminate duplicates Z: 24 28.338 2.012 0.576 0.840 0.913 0.565 CB 1.524 24 residues pruned to eliminate duplicates Z: 12 12.224 1.911 0.091 0.828 1.000 0.818 CB 1.331 12 residues pruned to eliminate duplicates Z: 44 49.267 2.424 0.672 0.600 0.953 0.767 CB 1.767 44 residues pruned to eliminate duplicates Z: 170 84.794 2.250 0.673 0.636 0.941 0.686 CB 1.622 171 residues pruned to eliminate duplicates Z: 12 13.533 1.948 0.242 0.848 1.000 1.000 CB 1.252 12 residues pruned to eliminate duplicates Z: 54 48.775 2.302 0.719 0.554 0.925 0.585 CB 1.738 54 residues pruned to eliminate duplicates Z: 12 43.262 2.339 1.117 0.927 1.000 0.636 CA 1.847 12 residues pruned to eliminate duplicates Z: 31 33.731 2.249 0.786 0.533 0.867 0.567 CB 1.712 31 residues pruned to eliminate duplicates Z: 19 26.824 2.075 0.539 0.813 0.889 0.722 CB 1.696 19 residues pruned to eliminate duplicates Z: 11 22.766 2.259 0.440 0.893 1.000 0.900 C 1.588 11 residues pruned to eliminate duplicates Z: 27 24.561 2.047 0.379 0.736 0.885 0.654 CB 1.560 27 residues pruned to eliminate duplicates Z: 58 45.539 2.331 0.494 0.523 0.930 0.579 CB 1.821 58 residues pruned to eliminate duplicates Z: 6 16.203 2.145 0.752 0.868 0.800 0.600 CB 1.762 6 residues pruned to eliminate duplicates Z: 25 26.328 2.026 0.456 0.828 0.917 0.625 CB 1.496 25 residues pruned to eliminate duplicates Z: 19 33.095 2.433 0.560 0.674 1.000 0.833 CB 1.751 19 residues pruned to eliminate duplicates Z: 22 23.931 2.141 0.231 0.837 0.905 0.714 CB 1.637 22 residues pruned to eliminate duplicates Z: 22 22.774 2.060 0.638 0.575 0.905 0.571 C 1.514 22 residues pruned to eliminate duplicates Z: 71 52.655 2.293 0.545 0.535 0.943 0.586 CB 1.820 71 residues pruned to eliminate duplicates Z: 24 30.608 2.084 0.449 0.850 0.957 0.652 CB 1.637 24 residues pruned to eliminate duplicates Z: 39 38.839 2.222 0.420 0.752 0.974 0.684 CB 1.637 39 residues pruned to eliminate duplicates Z: 42 32.181 2.072 0.517 0.686 0.951 0.659 CB 1.417 42 residues pruned to eliminate duplicates Z: 14 8.748 1.782 0.621 0.292 0.923 0.615 CB 1.149 14 residues pruned to eliminate duplicates Z: 21 22.707 2.213 0.508 0.577 0.900 0.650 CB 1.570 21 residues pruned to eliminate duplicates Z: 24 13.874 2.106 0.059 0.391 0.870 0.652 CA 1.675 24 residues pruned to eliminate duplicates Z: 17 42.080 2.226 0.870 0.884 1.000 0.750 CB 1.826 17 residues pruned to eliminate duplicates Z: 103 55.671 2.161 0.475 0.660 0.961 0.676 CB 1.552 103 residues pruned to eliminate duplicates Z: 81 48.973 2.136 0.606 0.677 0.900 0.613 CB 1.506 81 residues pruned to eliminate duplicates Z: 11 17.736 2.136 0.319 0.879 1.000 0.900 CB 1.444 11 residues pruned to eliminate duplicates Z: 37 23.421 2.057 0.331 0.463 0.889 0.500 CA 1.667 37 residues pruned to eliminate duplicates Z: 12 40.675 2.366 1.045 0.931 1.000 0.636 CB 1.772 12 residues pruned to eliminate duplicates Z: 8 12.150 1.863 0.485 0.881 1.000 0.714 CB 1.202 8 residues pruned to eliminate duplicates Z: 26 21.730 2.137 0.538 0.450 0.880 0.640 CB 1.581 26 residues pruned to eliminate duplicates Z: 10 10.624 1.760 0.412 0.854 0.889 0.889 CB 1.184 10 residues pruned to eliminate duplicates Z: 18 26.194 2.251 0.598 0.653 0.882 0.706 CB 1.736 18 residues pruned to eliminate duplicates Z: 11 20.446 2.080 0.533 0.855 1.000 0.900 CB 1.497 11 residues pruned to eliminate duplicates Z: 11 15.581 2.083 0.639 0.540 0.900 0.500 C 1.541 11 residues pruned to eliminate duplicates Z: 14 10.651 1.815 0.554 0.465 0.769 0.615 C 1.412 14 residues pruned to eliminate duplicates Z: 11 6.891 1.541 0.009 0.664 1.000 0.600 CA 1.203 11 residues pruned to eliminate duplicates Z: 24 32.294 2.086 0.503 0.843 1.000 0.652 CA 1.599 24 residues pruned to eliminate duplicates Z: 15 21.448 2.111 0.636 0.675 0.857 0.714 CA 1.649 15 residues pruned to eliminate duplicates Z: 25 22.383 1.883 0.611 0.682 0.917 0.625 CB 1.391 25 residues pruned to eliminate duplicates Z: 7 12.431 2.043 0.290 0.786 1.000 0.667 CA 1.496 7 residues pruned to eliminate duplicates Z: 26 21.910 1.988 0.393 0.711 0.960 0.560 CB 1.361 26 residues pruned to eliminate duplicates Z: 6 2.376 1.207 0.201 0.638 1.000 0.400 CB 0.644 Z: 11 22.879 2.110 0.747 0.860 0.900 0.600 C 1.603 11 residues pruned to eliminate duplicates Z: 15 16.926 1.980 0.515 0.552 1.000 0.929 CB 1.433 15 residues pruned to eliminate duplicates Z: 35 45.969 2.358 0.689 0.615 0.971 0.765 CB 1.830 35 residues pruned to eliminate duplicates Z: 65 35.361 2.084 0.536 0.421 0.938 0.625 CB 1.600 65 residues pruned to eliminate duplicates Z: 6 10.038 1.878 0.083 0.802 1.000 0.800 CA 1.696 6 residues pruned to eliminate duplicates Z: 53 46.421 2.333 0.571 0.554 0.923 0.615 CB 1.806 53 residues pruned to eliminate duplicates Z: 75 56.576 2.228 0.656 0.725 0.932 0.635 CB 1.561 75 residues pruned to eliminate duplicates Z: 25 28.911 2.217 0.470 0.753 0.875 0.708 CB 1.652 25 residues pruned to eliminate duplicates Z: 25 24.010 2.044 0.354 0.824 0.833 0.667 CB 1.605 25 residues pruned to eliminate duplicates Z: 11 37.455 2.263 1.044 0.908 1.000 0.700 CA 1.818 11 residues pruned to eliminate duplicates Z: 25 28.490 2.018 0.510 0.807 0.917 0.667 CB 1.593 25 residues pruned to eliminate duplicates Z: 21 13.083 2.015 0.219 0.467 0.850 0.750 CA 1.449 21 residues pruned to eliminate duplicates Z: 105 63.406 2.231 0.612 0.678 0.923 0.625 CB 1.590 105 residues pruned to eliminate duplicates Z: 18 21.170 1.909 0.577 0.652 0.941 0.588 CB 1.573 18 residues pruned to eliminate duplicates Z: 22 30.837 2.098 0.556 0.855 0.952 0.571 CB 1.598 22 residues pruned to eliminate duplicates Z: 58 47.669 2.364 0.549 0.519 0.912 0.561 CB 1.854 58 residues pruned to eliminate duplicates Z: 47 33.684 2.130 0.496 0.674 0.891 0.587 CB 1.490 47 residues pruned to eliminate duplicates Z: 33 25.612 1.970 0.590 0.510 0.969 0.656 CB 1.478 33 residues pruned to eliminate duplicates Z: 10 8.667 1.906 0.309 0.729 0.667 0.222 CA 1.413 10 residues pruned to eliminate duplicates Z: 10 12.308 2.231 0.658 0.276 0.889 0.667 CB 1.608 9 residues pruned to eliminate duplicates Z: 23 17.497 1.927 0.607 0.445 0.909 0.636 CB 1.402 23 residues pruned to eliminate duplicates Z: 10 16.492 1.920 0.406 0.849 1.000 0.889 CB 1.509 10 residues pruned to eliminate duplicates Z: 29 29.262 2.305 0.541 0.524 0.857 0.643 CB 1.774 29 residues pruned to eliminate duplicates Z: 6 10.462 2.146 0.117 0.767 1.000 0.800 CB 1.541 6 residues pruned to eliminate duplicates Z: 24 18.865 1.928 0.648 0.502 1.000 0.652 CB 1.235 24 residues pruned to eliminate duplicates Z: 6 9.830 2.087 0.270 0.879 1.000 0.600 CB 1.203 6 residues pruned to eliminate duplicates Z: 37 36.897 2.430 0.461 0.541 0.917 0.583 CB 1.815 37 residues pruned to eliminate duplicates Z: 9 11.763 1.816 0.514 0.825 0.875 0.875 CB 1.304 9 residues pruned to eliminate duplicates Z: 9 18.280 1.985 0.748 0.706 1.000 0.750 CA 1.544 8 residues pruned to eliminate duplicates Z: 31 21.398 2.121 0.296 0.505 0.867 0.467 CB 1.632 31 residues pruned to eliminate duplicates Z: 76 46.435 2.121 0.575 0.631 0.947 0.707 CB 1.499 76 residues pruned to eliminate duplicates Z: 6 5.057 1.606 0.642 0.613 0.800 0.400 N 0.963 6 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 11 9.036 1.595 0.442 0.735 0.800 0.600 CB 1.258 11 residues pruned to eliminate duplicates Z: 8 12.202 2.137 0.637 0.505 0.857 0.571 C 1.530 8 residues pruned to eliminate duplicates Z: 12 10.940 2.016 0.414 0.407 0.818 0.636 C 1.559 12 residues pruned to eliminate duplicates Z: 13 9.411 1.719 0.607 0.403 0.833 0.417 CB 1.308 13 residues pruned to eliminate duplicates Z: 11 10.223 1.886 0.536 0.399 0.900 0.800 CB 1.378 11 residues pruned to eliminate duplicates Z: 108 61.968 2.202 0.555 0.673 0.944 0.617 CB 1.581 108 residues pruned to eliminate duplicates Z: 78 55.747 2.184 0.643 0.701 0.948 0.623 CB 1.555 78 residues pruned to eliminate duplicates Z: 36 40.633 2.247 0.580 0.677 0.971 0.686 CB 1.693 36 residues pruned to eliminate duplicates Z: 12 11.063 2.075 0.822 0.237 0.727 0.091 C 1.645 12 residues pruned to eliminate duplicates Z: 23 33.611 2.283 0.741 0.680 0.864 0.591 CB 1.769 23 residues pruned to eliminate duplicates Z: 106 60.707 2.212 0.510 0.670 0.962 0.695 CB 1.576 106 residues pruned to eliminate duplicates Z: 108 64.245 2.200 0.604 0.669 0.953 0.607 CB 1.579 108 residues pruned to eliminate duplicates Z: 128 62.556 2.182 0.551 0.619 0.945 0.685 CB 1.551 128 residues pruned to eliminate duplicates Z: 56 41.525 2.131 0.532 0.656 0.964 0.636 CB 1.539 56 residues pruned to eliminate duplicates Z: 47 44.252 2.250 0.534 0.689 0.978 0.696 CB 1.626 47 residues pruned to eliminate duplicates Z: 105 62.472 2.214 0.558 0.675 0.962 0.625 CB 1.572 105 residues pruned to eliminate duplicates Z: 41 37.472 2.183 0.677 0.622 0.900 0.550 CB 1.603 41 residues pruned to eliminate duplicates Z: 106 63.355 2.206 0.649 0.661 0.952 0.610 CB 1.538 106 residues pruned to eliminate duplicates Z: 104 62.812 2.220 0.562 0.668 0.971 0.573 CB 1.574 104 residues pruned to eliminate duplicates Z: 105 67.440 2.226 0.628 0.684 0.971 0.721 CB 1.586 105 residues pruned to eliminate duplicates Z: 110 59.141 2.197 0.510 0.638 0.954 0.578 CB 1.573 110 residues pruned to eliminate duplicates Z: 108 64.543 2.212 0.635 0.670 0.944 0.701 CB 1.562 108 residues pruned to eliminate duplicates Z: 37 39.626 2.283 0.610 0.640 0.972 0.667 CB 1.621 37 residues pruned to eliminate duplicates Z: 90 58.528 2.219 0.566 0.688 0.933 0.629 CB 1.611 90 residues pruned to eliminate duplicates Z: 80 53.900 2.151 0.612 0.698 0.949 0.633 CB 1.537 80 residues pruned to eliminate duplicates Z: 107 68.345 2.215 0.662 0.675 0.962 0.642 CB 1.594 107 residues pruned to eliminate duplicates Z: 19 40.486 2.298 0.854 0.777 0.944 0.667 C 1.857 19 residues pruned to eliminate duplicates Z: 28 37.744 2.277 0.799 0.614 0.926 0.519 CB 1.719 28 residues pruned to eliminate duplicates Z: 35 34.796 2.129 0.642 0.577 0.941 0.500 CB 1.685 35 residues pruned to eliminate duplicates Z: 103 59.354 2.183 0.598 0.651 0.951 0.618 CB 1.539 103 residues pruned to eliminate duplicates Z: 46 46.140 2.262 0.642 0.691 0.956 0.578 CB 1.628 46 residues pruned to eliminate duplicates Z: 106 62.311 2.225 0.565 0.668 0.943 0.676 CB 1.585 106 residues pruned to eliminate duplicates Z: 107 58.632 2.192 0.492 0.666 0.953 0.632 CB 1.566 107 residues pruned to eliminate duplicates Z: 21 20.483 2.045 0.337 0.714 0.950 0.750 CB 1.452 21 residues pruned to eliminate duplicates Z: 20 22.774 2.177 0.436 0.760 0.947 0.737 CB 1.400 20 residues pruned to eliminate duplicates Z: 106 62.752 2.222 0.566 0.666 0.952 0.590 CB 1.585 106 residues pruned to eliminate duplicates Z: 85 46.014 2.164 0.443 0.652 0.929 0.643 CB 1.504 85 residues pruned to eliminate duplicates Z: 85 44.625 2.164 0.376 0.659 0.964 0.643 CB 1.463 85 residues pruned to eliminate duplicates Z: 48 41.641 2.221 0.622 0.670 0.915 0.596 CB 1.575 48 residues pruned to eliminate duplicates Z: 69 41.168 2.156 0.445 0.668 0.897 0.647 CB 1.529 69 residues pruned to eliminate duplicates Z: 78 50.567 2.167 0.545 0.685 0.948 0.610 CB 1.532 78 residues pruned to eliminate duplicates Z: 30 15.157 1.989 0.352 0.634 0.828 0.621 CB 1.115 30 residues pruned to eliminate duplicates Z: 109 58.228 2.193 0.575 0.654 0.935 0.667 CB 1.503 109 residues pruned to eliminate duplicates Z: 53 38.146 2.166 0.549 0.651 0.904 0.635 CB 1.515 53 residues pruned to eliminate duplicates Z: 25 19.285 2.075 0.316 0.629 1.000 0.625 CB 1.277 25 residues pruned to eliminate duplicates Z: 72 47.126 2.188 0.533 0.666 0.930 0.648 CB 1.538 72 residues pruned to eliminate duplicates Z: 74 53.223 2.229 0.585 0.701 0.945 0.712 CB 1.553 74 residues pruned to eliminate duplicates Z: 46 42.444 2.223 0.600 0.662 0.956 0.667 CB 1.603 46 residues pruned to eliminate duplicates Z: 48 36.234 2.197 0.469 0.650 0.915 0.660 CB 1.557 48 residues pruned to eliminate duplicates Z: 80 40.707 2.146 0.383 0.615 0.924 0.633 CB 1.498 80 residues pruned to eliminate duplicates Z: 85 47.968 2.137 0.550 0.646 0.929 0.631 CB 1.486 85 residues pruned to eliminate duplicates Z: 77 46.753 2.168 0.511 0.671 0.947 0.684 CB 1.476 77 residues pruned to eliminate duplicates Z: 101 54.866 2.216 0.554 0.629 0.920 0.680 CB 1.534 101 residues pruned to eliminate duplicates Z: 79 45.974 2.176 0.488 0.660 0.936 0.615 CB 1.481 79 residues pruned to eliminate duplicates Z: 71 46.153 2.174 0.502 0.702 0.914 0.657 CB 1.538 71 residues pruned to eliminate duplicates Z: 106 62.146 2.230 0.586 0.658 0.952 0.648 CB 1.555 106 residues pruned to eliminate duplicates Z: 107 58.804 2.209 0.559 0.648 0.925 0.613 CB 1.563 107 residues pruned to eliminate duplicates Z: 47 33.378 2.133 0.419 0.669 0.935 0.674 CB 1.488 47 residues pruned to eliminate duplicates Z: 114 61.036 2.222 0.563 0.632 0.920 0.681 CB 1.587 114 residues pruned to eliminate duplicates Z: 52 39.084 2.208 0.455 0.624 0.980 0.608 CB 1.545 52 residues pruned to eliminate duplicates Z: 60 43.020 2.179 0.540 0.656 0.915 0.627 CB 1.577 60 residues pruned to eliminate duplicates Z: 106 59.071 2.220 0.519 0.653 0.943 0.629 CB 1.572 106 residues pruned to eliminate duplicates Z: 105 61.420 2.217 0.558 0.662 0.952 0.692 CB 1.576 105 residues pruned to eliminate duplicates Z: 93 50.434 2.172 0.483 0.644 0.924 0.674 CB 1.544 93 residues pruned to eliminate duplicates Z: 72 45.632 2.185 0.561 0.663 0.915 0.662 CB 1.491 72 residues pruned to eliminate duplicates Z: 75 50.988 2.206 0.588 0.679 0.932 0.622 CB 1.540 75 residues pruned to eliminate duplicates Z: 60 46.005 2.198 0.581 0.664 0.932 0.661 CB 1.589 60 residues pruned to eliminate duplicates Z: 77 50.728 2.200 0.508 0.683 0.947 0.632 CB 1.564 77 residues pruned to eliminate duplicates Z: 77 52.999 2.199 0.531 0.686 0.961 0.711 CB 1.584 77 residues pruned to eliminate duplicates Z: 73 45.702 2.192 0.500 0.659 0.903 0.639 CB 1.566 73 residues pruned to eliminate duplicates Z: 107 59.785 2.207 0.511 0.672 0.953 0.679 CB 1.558 107 residues pruned to eliminate duplicates Z: 29 31.586 2.197 0.405 0.738 0.964 0.607 CB 1.620 29 residues pruned to eliminate duplicates Z: 42 29.937 2.115 0.539 0.545 0.902 0.634 CB 1.523 42 residues pruned to eliminate duplicates Z: 60 43.199 2.182 0.501 0.637 0.949 0.610 CB 1.591 60 residues pruned to eliminate duplicates Z: 127 63.068 2.184 0.585 0.614 0.952 0.659 CB 1.530 127 residues pruned to eliminate duplicates Z: 70 40.696 2.170 0.449 0.621 0.928 0.580 CB 1.499 70 residues pruned to eliminate duplicates Z: 59 47.262 2.200 0.548 0.665 0.966 0.690 CB 1.621 59 residues pruned to eliminate duplicates Z: 106 54.174 2.218 0.537 0.657 0.886 0.629 CB 1.514 106 residues pruned to eliminate duplicates Z: 104 56.921 2.190 0.567 0.625 0.942 0.631 CB 1.543 104 residues pruned to eliminate duplicates Z: 177 75.125 2.210 0.600 0.572 0.938 0.597 CB 1.594 177 residues pruned to eliminate duplicates Z: 56 49.130 2.254 0.581 0.687 0.945 0.618 CB 1.657 56 residues pruned to eliminate duplicates Z: 58 46.627 2.210 0.594 0.670 0.965 0.632 CB 1.553 58 residues pruned to eliminate duplicates Z: 17 19.550 2.090 0.437 0.569 0.875 0.562 C 1.740 17 residues pruned to eliminate duplicates Z: 132 52.563 2.148 0.497 0.568 0.893 0.626 CB 1.497 132 residues pruned to eliminate duplicates Z: 58 42.011 2.176 0.585 0.641 0.947 0.649 CB 1.492 58 residues pruned to eliminate duplicates Z: 59 43.081 2.185 0.575 0.658 0.914 0.552 CB 1.553 59 residues pruned to eliminate duplicates Z: 31 35.537 2.200 0.683 0.610 1.000 0.700 CB 1.579 31 residues pruned to eliminate duplicates Z: 122 61.959 2.194 0.572 0.621 0.942 0.570 CB 1.547 122 residues pruned to eliminate duplicates Z: 33 28.411 2.111 0.456 0.552 1.000 0.562 CB 1.552 33 residues pruned to eliminate duplicates Z: 35 29.905 2.161 0.622 0.593 0.882 0.676 CB 1.518 35 residues pruned to eliminate duplicates Z: 31 33.363 2.183 0.580 0.612 1.000 0.567 CB 1.588 31 residues pruned to eliminate duplicates Z: 62 40.822 2.147 0.484 0.632 0.934 0.607 CB 1.551 62 residues pruned to eliminate duplicates Z: 26 26.361 2.067 0.695 0.542 0.960 0.560 CB 1.505 26 residues pruned to eliminate duplicates Z: 19 25.694 2.116 0.756 0.589 1.000 0.722 CB 1.497 19 residues pruned to eliminate duplicates Z: 32 31.585 2.160 0.519 0.608 1.000 0.613 CB 1.560 32 residues pruned to eliminate duplicates Z: 105 65.515 2.227 0.622 0.676 0.952 0.644 CB 1.589 105 residues pruned to eliminate duplicates Z: 21 27.930 2.168 0.592 0.587 1.000 0.750 CB 1.665 21 residues pruned to eliminate duplicates Z: 34 29.792 2.110 0.588 0.574 0.939 0.667 CB 1.535 34 residues pruned to eliminate duplicates Z: 57 49.646 2.224 0.598 0.674 0.964 0.625 CB 1.648 57 residues pruned to eliminate duplicates Z: 108 60.039 2.225 0.553 0.645 0.935 0.692 CB 1.570 108 residues pruned to eliminate duplicates Z: 58 48.818 2.213 0.603 0.682 0.930 0.702 CB 1.658 58 residues pruned to eliminate duplicates Z: 104 62.902 2.216 0.576 0.665 0.951 0.660 CB 1.601 105 residues pruned to eliminate duplicates Z: 9 16.965 1.823 0.658 0.860 1.000 0.500 CB 1.460 9 residues pruned to eliminate duplicates Z: 14 23.725 2.099 0.941 0.653 1.000 0.615 CB 1.401 14 residues pruned to eliminate duplicates Z: 21 31.636 2.094 0.840 0.609 1.000 0.700 CB 1.655 21 residues pruned to eliminate duplicates Z: 78 47.868 2.192 0.525 0.677 0.909 0.636 CB 1.526 78 residues pruned to eliminate duplicates Z: 31 34.365 2.124 0.765 0.617 0.967 0.633 CB 1.550 31 residues pruned to eliminate duplicates Z: 53 38.586 2.142 0.610 0.541 0.962 0.635 CB 1.550 53 residues pruned to eliminate duplicates Z: 79 47.599 2.149 0.551 0.603 0.949 0.603 CB 1.545 79 residues pruned to eliminate duplicates Z: 30 29.429 2.113 0.667 0.540 0.966 0.759 CB 1.546 30 residues pruned to eliminate duplicates Z: 23 15.388 1.956 0.474 0.435 0.909 0.591 CB 1.338 23 residues pruned to eliminate duplicates Z: 44 31.013 2.054 0.631 0.537 0.953 0.628 CB 1.427 44 residues pruned to eliminate duplicates Z: 21 18.090 2.018 0.534 0.479 0.950 0.700 CB 1.405 21 residues pruned to eliminate duplicates Z: 65 46.535 2.279 0.585 0.535 0.953 0.719 CB 1.632 65 residues pruned to eliminate duplicates Z: 31 16.943 1.841 0.640 0.409 0.933 0.600 CB 1.207 31 residues pruned to eliminate duplicates Z: 22 21.018 2.050 0.673 0.425 1.000 0.714 CB 1.446 22 residues pruned to eliminate duplicates Z: 19 18.576 1.990 0.707 0.447 1.000 0.611 CB 1.361 19 residues pruned to eliminate duplicates Z: 37 29.234 2.043 0.673 0.506 0.972 0.639 CB 1.457 37 residues pruned to eliminate duplicates Z: 18 20.241 1.977 0.817 0.500 0.941 0.588 CB 1.451 18 residues pruned to eliminate duplicates Z: 25 19.882 1.966 0.591 0.488 1.000 0.708 CB 1.313 25 residues pruned to eliminate duplicates Z: 24 20.233 1.977 0.647 0.499 0.957 0.783 CB 1.357 24 residues pruned to eliminate duplicates Z: 21 18.294 2.034 0.551 0.457 0.950 0.700 CB 1.425 21 residues pruned to eliminate duplicates Z: 25 16.983 1.951 0.478 0.460 0.958 0.625 CB 1.306 25 residues pruned to eliminate duplicates Z: 26 18.122 1.894 0.533 0.473 0.960 0.680 CB 1.337 26 residues pruned to eliminate duplicates Z: 20 22.613 2.123 0.618 0.488 1.000 0.737 CB 1.527 20 residues pruned to eliminate duplicates Z: 144 63.562 2.175 0.584 0.602 0.909 0.608 CB 1.541 144 residues pruned to eliminate duplicates Z: 37 24.632 2.000 0.575 0.525 0.917 0.667 CB 1.387 37 residues pruned to eliminate duplicates Z: 39 30.321 2.053 0.688 0.547 0.974 0.737 CB 1.392 39 residues pruned to eliminate duplicates Z: 36 22.705 1.972 0.672 0.489 0.914 0.600 CB 1.287 36 residues pruned to eliminate duplicates Z: 69 50.763 2.304 0.581 0.535 0.941 0.706 CB 1.735 69 residues pruned to eliminate duplicates Z: 65 49.323 2.313 0.609 0.531 0.953 0.609 CB 1.686 65 residues pruned to eliminate duplicates Z: 38 47.983 2.452 0.603 0.612 0.946 0.730 CB 1.907 38 residues pruned to eliminate duplicates Z: 152 71.910 2.243 0.562 0.577 0.934 0.629 CB 1.661 152 residues pruned to eliminate duplicates Z: 135 69.740 2.238 0.600 0.595 0.940 0.664 CB 1.634 135 residues pruned to eliminate duplicates Z: 53 49.955 2.387 0.589 0.557 0.942 0.654 CB 1.834 53 residues pruned to eliminate duplicates Z: 71 52.426 2.351 0.541 0.544 0.886 0.614 CB 1.871 71 residues pruned to eliminate duplicates Z: 64 51.539 2.377 0.527 0.497 0.952 0.571 CB 1.884 64 residues pruned to eliminate duplicates Z: 56 48.908 2.371 0.593 0.541 0.927 0.564 CB 1.808 56 residues pruned to eliminate duplicates Z: 72 48.795 2.302 0.492 0.527 0.901 0.620 CB 1.822 72 residues pruned to eliminate duplicates Z: 43 51.300 2.464 0.622 0.573 1.000 0.690 CB 1.846 43 residues pruned to eliminate duplicates Z: 98 58.876 2.243 0.559 0.581 0.979 0.691 CB 1.614 98 residues pruned to eliminate duplicates Z: 75 44.862 2.268 0.552 0.509 0.878 0.649 CB 1.671 75 residues pruned to eliminate duplicates Z: 65 39.072 2.218 0.476 0.496 0.891 0.625 CB 1.682 65 residues pruned to eliminate duplicates Z: 43 56.349 2.474 0.743 0.573 1.000 0.762 CB 1.879 43 residues pruned to eliminate duplicates Z: 71 53.195 2.336 0.477 0.561 0.943 0.629 CB 1.843 71 residues pruned to eliminate duplicates Z: 52 51.673 2.406 0.603 0.580 0.941 0.706 CB 1.846 52 residues pruned to eliminate duplicates Z: 45 48.302 2.452 0.613 0.570 0.932 0.705 CB 1.846 45 residues pruned to eliminate duplicates Z: 71 52.496 2.334 0.511 0.541 0.929 0.586 CB 1.842 71 residues pruned to eliminate duplicates Z: 77 49.119 2.251 0.573 0.529 0.921 0.697 CB 1.680 77 residues pruned to eliminate duplicates Z: 41 39.783 2.372 0.595 0.535 0.900 0.575 CB 1.785 41 residues pruned to eliminate duplicates Z: 25 38.095 2.376 0.707 0.612 0.958 0.625 CB 1.800 25 residues pruned to eliminate duplicates Z: 55 47.907 2.371 0.620 0.558 0.889 0.630 CB 1.804 55 residues pruned to eliminate duplicates Z: 31 45.461 2.501 0.609 0.582 1.000 0.733 CB 1.906 31 residues pruned to eliminate duplicates Z: 84 50.510 2.243 0.615 0.516 0.892 0.590 CB 1.691 84 residues pruned to eliminate duplicates Z: 72 51.412 2.326 0.566 0.544 0.887 0.648 CB 1.807 72 residues pruned to eliminate duplicates Z: 43 53.871 2.465 0.775 0.598 0.905 0.738 CB 1.912 43 residues pruned to eliminate duplicates Z: 34 45.249 2.417 0.887 0.522 0.909 0.697 CB 1.860 34 residues pruned to eliminate duplicates Z: 45 56.527 2.440 0.817 0.570 0.932 0.773 CB 1.928 45 residues pruned to eliminate duplicates Z: 111 59.126 2.209 0.601 0.562 0.936 0.700 CB 1.604 111 residues pruned to eliminate duplicates Z: 47 55.146 2.444 0.768 0.592 0.913 0.696 CB 1.887 47 residues pruned to eliminate duplicates Z: 107 59.764 2.226 0.613 0.554 0.934 0.642 CB 1.643 107 residues pruned to eliminate duplicates Z: 53 49.347 2.359 0.727 0.547 0.904 0.712 CB 1.775 53 residues pruned to eliminate duplicates Z: 71 57.009 2.366 0.630 0.555 0.914 0.657 CB 1.831 71 residues pruned to eliminate duplicates Z: 43 60.764 2.470 0.912 0.597 0.976 0.762 CB 1.855 43 residues pruned to eliminate duplicates Z: 70 61.572 2.370 0.633 0.562 0.957 0.609 CB 1.885 70 residues pruned to eliminate duplicates Z: 70 57.051 2.343 0.627 0.547 0.928 0.594 CB 1.854 70 residues pruned to eliminate duplicates Z: 46 57.830 2.402 0.798 0.584 0.978 0.778 CB 1.882 46 residues pruned to eliminate duplicates Z: 78 55.216 2.284 0.655 0.532 0.909 0.662 CB 1.775 78 residues pruned to eliminate duplicates Z: 8 4.179 1.840 0.168 0.431 0.571 0.286 C 1.382 8 residues pruned to eliminate duplicates Z: 71 62.428 2.354 0.731 0.562 0.943 0.600 CB 1.829 71 residues pruned to eliminate duplicates Z: 6 7.044 1.668 0.321 0.811 1.000 0.400 C 1.090 6 residues pruned to eliminate duplicates Z: 16 15.365 2.050 0.363 0.462 0.933 0.267 CB 1.581 16 residues pruned to eliminate duplicates Z: 13 11.154 2.074 0.288 0.488 0.750 0.250 C 1.626 13 residues pruned to eliminate duplicates Z: 66 53.575 2.333 0.654 0.498 0.938 0.662 CB 1.838 66 residues pruned to eliminate duplicates Z: 31 25.332 2.180 0.347 0.502 0.867 0.433 C 1.814 31 residues pruned to eliminate duplicates Z: 13 12.450 2.107 0.389 0.432 0.750 0.333 CB 1.758 13 residues pruned to eliminate duplicates Z: 78 55.635 2.255 0.725 0.549 0.948 0.662 CB 1.639 78 residues pruned to eliminate duplicates Z: 72 54.718 2.309 0.616 0.550 0.901 0.662 CB 1.838 72 residues pruned to eliminate duplicates Z: 54 56.572 2.381 0.725 0.583 0.943 0.642 CB 1.851 54 residues pruned to eliminate duplicates Z: 26 21.904 2.058 0.434 0.471 0.920 0.520 CA 1.661 26 residues pruned to eliminate duplicates Z: 18 13.538 2.123 0.088 0.421 0.941 0.882 CA 1.642 18 residues pruned to eliminate duplicates Z: 26 27.171 2.115 0.447 0.556 0.960 0.600 CA 1.750 26 residues pruned to eliminate duplicates Z: 89 54.153 2.221 0.636 0.515 0.932 0.659 CB 1.681 89 residues pruned to eliminate duplicates Z: 26 24.684 2.110 0.396 0.542 0.920 0.680 CB 1.749 26 residues pruned to eliminate duplicates Z: 30 23.763 2.087 0.298 0.523 0.931 0.586 CB 1.710 30 residues pruned to eliminate duplicates Z: 92 56.357 2.236 0.634 0.538 0.923 0.582 CB 1.688 92 residues pruned to eliminate duplicates Z: 30 24.653 2.135 0.377 0.506 0.897 0.586 CB 1.726 30 residues pruned to eliminate duplicates Z: 17 16.827 2.172 0.433 0.518 0.750 0.625 C 1.770 17 residues pruned to eliminate duplicates Z: 25 22.765 2.124 0.293 0.516 0.917 0.667 CA 1.816 25 residues pruned to eliminate duplicates Z: 30 26.809 2.097 0.499 0.502 0.897 0.586 CA 1.763 30 residues pruned to eliminate duplicates Z: 9 29.770 2.179 0.841 0.894 1.000 0.750 CB 1.882 9 residues pruned to eliminate duplicates Z: 25 26.588 2.099 0.375 0.561 1.000 0.667 CA 1.773 25 residues pruned to eliminate duplicates Z: 74 58.749 2.270 0.749 0.556 0.932 0.644 CB 1.760 74 residues pruned to eliminate duplicates Z: 69 60.999 2.301 0.734 0.550 0.956 0.735 CB 1.847 69 residues pruned to eliminate duplicates Z: 31 29.207 2.121 0.470 0.546 0.933 0.633 CA 1.753 31 residues pruned to eliminate duplicates 205 residues left after pruning, divided into chains as follows: A: 8 B: 197 CC for partial structure against native data = 33.07 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.299, Contrast = 0.376, Connect. = 0.770 for dens.mod. cycle 1 = 0.299, Contrast = 0.417, Connect. = 0.777 for dens.mod. cycle 2 = 0.299, Contrast = 0.512, Connect. = 0.816 for dens.mod. cycle 3 = 0.299, Contrast = 0.514, Connect. = 0.816 for dens.mod. cycle 4 = 0.299, Contrast = 0.523, Connect. = 0.817 for dens.mod. cycle 5 = 0.299, Contrast = 0.527, Connect. = 0.817 for dens.mod. cycle 6 = 0.299, Contrast = 0.534, Connect. = 0.818 for dens.mod. cycle 7 = 0.299, Contrast = 0.537, Connect. = 0.818 for dens.mod. cycle 8 = 0.299, Contrast = 0.542, Connect. = 0.818 for dens.mod. cycle 9 = 0.299, Contrast = 0.545, Connect. = 0.818 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1781 peaks > 0.5 sigma used to seed fragment search Space for about 228 unique residues taking solvent into account 327 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 37 36.665 2.420 0.585 0.518 0.889 0.639 CB 1.760 B: 38 37.048 2.353 0.642 0.514 0.892 0.622 CB 1.743 38 residues pruned to eliminate duplicates C: 12 37.687 2.383 0.941 0.909 1.000 0.818 CA 1.743 12 residues pruned to eliminate duplicates D: 17 34.762 2.264 0.452 0.905 1.000 0.875 CA 1.881 E: 13 26.869 2.184 0.523 0.872 1.000 0.833 CB 1.699 13 residues pruned to eliminate duplicates F: 13 26.217 2.317 0.517 0.873 0.917 0.833 CA 1.711 13 residues pruned to eliminate duplicates G: 12 34.074 2.356 0.678 0.888 1.000 0.636 CB 1.873 12 residues pruned to eliminate duplicates H: 19 33.959 2.143 0.663 0.879 0.944 0.722 CA 1.725 18 residues pruned to eliminate duplicates I: 12 34.368 2.478 0.697 0.893 0.909 0.909 CB 1.946 12 residues pruned to eliminate duplicates J: 17 39.177 2.316 0.624 0.890 1.000 0.938 CB 1.873 18 residues pruned to eliminate duplicates K: 12 21.685 2.229 0.256 0.904 0.909 0.818 CB 1.830 L: 10 13.389 2.251 -0.061 0.874 1.000 0.889 CB 1.537 M: 12 32.370 2.466 0.540 0.894 1.000 0.909 CA 1.844 12 residues pruned to eliminate duplicates N: 11 16.340 2.026 0.278 0.875 1.000 0.900 CB 1.452 10 residues pruned to eliminate duplicates O: 66 53.812 2.315 0.722 0.558 0.954 0.631 CB 1.658 49 residues pruned to eliminate duplicates P: 13 25.379 2.238 0.316 0.890 1.000 0.833 CB 1.790 13 residues pruned to eliminate duplicates Q: 18 41.009 2.272 0.698 0.871 1.000 0.706 C 1.881 18 residues pruned to eliminate duplicates R: 12 31.088 2.409 0.614 0.901 0.909 0.909 CA 1.893 12 residues pruned to eliminate duplicates S: 44 52.277 2.470 0.614 0.611 0.953 0.744 CB 1.887 44 residues pruned to eliminate duplicates T: 12 31.618 2.350 0.743 0.891 0.909 0.818 CB 1.840 12 residues pruned to eliminate duplicates U: 9 11.358 2.048 0.646 0.534 0.750 0.625 C 1.536 V: 17 40.793 2.315 0.783 0.878 0.938 0.812 C 1.912 17 residues pruned to eliminate duplicates W: 10 12.715 1.859 0.618 0.561 0.889 0.333 CA 1.494 9 residues pruned to eliminate duplicates X: 13 24.340 2.251 0.291 0.872 1.000 0.917 CB 1.763 13 residues pruned to eliminate duplicates Y: 54 43.437 2.309 0.574 0.526 0.887 0.604 CB 1.804 26 residues pruned to eliminate duplicates Z: 13 31.550 2.262 0.721 0.859 1.000 0.750 CA 1.720 13 residues pruned to eliminate duplicates Z: 18 36.592 2.263 0.537 0.870 1.000 0.882 CA 1.862 17 residues pruned to eliminate duplicates Z: 124 66.369 2.252 0.596 0.555 0.911 0.659 CB 1.733 94 residues pruned to eliminate duplicates Z: 16 35.188 2.289 0.646 0.875 0.933 0.800 C 1.878 16 residues pruned to eliminate duplicates Z: 17 18.452 2.047 0.519 0.489 0.938 0.812 CB 1.600 17 residues pruned to eliminate duplicates Z: 18 31.091 2.206 0.531 0.826 0.941 0.706 CB 1.788 18 residues pruned to eliminate duplicates Z: 21 25.585 1.932 0.604 0.847 0.900 0.600 CA 1.522 Z: 25 29.277 1.975 0.541 0.800 0.958 0.667 CB 1.577 21 residues pruned to eliminate duplicates Z: 18 17.074 2.009 0.564 0.505 0.824 0.529 C 1.592 18 residues pruned to eliminate duplicates Z: 13 28.776 2.290 0.694 0.854 0.917 0.833 CB 1.725 13 residues pruned to eliminate duplicates Z: 18 37.945 2.463 0.691 0.683 1.000 0.824 CB 1.868 18 residues pruned to eliminate duplicates Z: 18 24.346 2.087 0.457 0.873 0.882 0.706 CA 1.603 18 residues pruned to eliminate duplicates Z: 25 28.191 2.006 0.536 0.805 0.917 0.708 CA 1.561 24 residues pruned to eliminate duplicates Z: 13 30.870 2.331 0.719 0.877 0.917 0.750 CA 1.762 13 residues pruned to eliminate duplicates Z: 12 22.017 2.258 0.150 0.901 1.000 0.909 CB 1.824 12 residues pruned to eliminate duplicates Z: 12 25.995 2.331 0.337 0.873 1.000 0.818 CB 1.833 12 residues pruned to eliminate duplicates Z: 9 14.056 1.896 0.554 0.800 0.875 0.375 CB 1.483 8 residues pruned to eliminate duplicates Z: 10 11.098 1.980 0.343 0.797 0.889 0.778 CB 1.207 Z: 25 28.581 1.969 0.411 0.819 1.000 0.667 CA 1.592 25 residues pruned to eliminate duplicates Z: 65 48.776 2.358 0.505 0.535 0.906 0.641 CB 1.833 65 residues pruned to eliminate duplicates Z: 18 36.429 2.232 0.570 0.873 1.000 0.765 CB 1.837 19 residues pruned to eliminate duplicates Z: 12 35.618 2.422 0.862 0.900 0.909 0.636 CB 1.872 12 residues pruned to eliminate duplicates Z: 71 55.511 2.333 0.531 0.564 0.929 0.643 CB 1.880 71 residues pruned to eliminate duplicates Z: 10 16.353 1.970 0.640 0.799 0.889 0.333 CB 1.462 11 residues pruned to eliminate duplicates Z: 6 6.280 2.155 -0.186 0.769 1.000 0.800 CB 1.261 6 residues pruned to eliminate duplicates Z: 8 16.497 2.059 0.404 0.863 1.000 1.000 CA 1.582 8 residues pruned to eliminate duplicates Z: 14 23.496 2.138 0.256 0.904 1.000 0.923 CB 1.729 14 residues pruned to eliminate duplicates Z: 16 37.743 2.398 0.690 0.894 0.867 0.800 C 1.991 16 residues pruned to eliminate duplicates Z: 14 25.157 2.107 0.436 0.898 1.000 0.846 C 1.651 14 residues pruned to eliminate duplicates Z: 141 70.333 2.258 0.542 0.615 0.957 0.721 CB 1.599 142 residues pruned to eliminate duplicates Z: 8 14.161 2.060 0.303 0.869 1.000 0.857 CA 1.456 8 residues pruned to eliminate duplicates Z: 11 15.206 2.235 0.047 0.904 1.000 1.000 CB 1.464 10 residues pruned to eliminate duplicates Z: 9 12.995 2.057 0.418 0.728 0.875 0.750 CB 1.466 9 residues pruned to eliminate duplicates Z: 13 21.654 2.218 0.258 0.867 1.000 0.833 CB 1.639 13 residues pruned to eliminate duplicates Z: 9 22.311 2.102 0.750 0.862 0.875 0.375 CB 1.799 9 residues pruned to eliminate duplicates Z: 8 14.963 2.057 0.401 0.871 1.000 1.000 CA 1.432 8 residues pruned to eliminate duplicates Z: 10 15.323 2.014 0.577 0.815 0.889 0.778 CB 1.377 10 residues pruned to eliminate duplicates Z: 17 40.654 2.341 0.577 0.897 1.000 0.875 CB 1.970 17 residues pruned to eliminate duplicates Z: 10 7.545 1.757 0.746 0.389 0.778 0.556 CB 1.186 Z: 19 30.726 2.070 0.513 0.850 1.000 0.833 CA 1.712 18 residues pruned to eliminate duplicates Z: 17 36.208 2.293 0.562 0.850 1.000 0.812 CB 1.873 18 residues pruned to eliminate duplicates Z: 10 13.780 1.980 0.637 0.721 0.889 0.556 CB 1.306 10 residues pruned to eliminate duplicates Z: 16 41.019 2.405 0.704 0.905 0.933 0.800 CA 1.971 16 residues pruned to eliminate duplicates Z: 17 36.098 2.314 0.636 0.883 0.938 0.812 CB 1.837 17 residues pruned to eliminate duplicates Z: 11 12.169 1.772 0.654 0.813 1.000 0.700 CB 1.000 11 residues pruned to eliminate duplicates Z: 14 21.966 2.095 0.289 0.887 0.923 0.923 CB 1.763 14 residues pruned to eliminate duplicates Z: 94 59.043 2.294 0.596 0.524 0.935 0.591 CB 1.747 94 residues pruned to eliminate duplicates Z: 21 19.826 2.062 0.564 0.468 1.000 0.800 CB 1.420 21 residues pruned to eliminate duplicates Z: 10 14.027 1.942 0.453 0.764 1.000 0.667 CB 1.311 10 residues pruned to eliminate duplicates Z: 27 25.718 2.229 0.274 0.581 0.923 0.577 CB 1.780 37 residues pruned to eliminate duplicates Z: 20 36.576 2.107 0.692 0.813 1.000 0.737 CA 1.792 20 residues pruned to eliminate duplicates Z: 82 45.765 2.170 0.527 0.637 0.889 0.667 CB 1.518 78 residues pruned to eliminate duplicates Z: 19 20.454 2.094 0.220 0.828 0.889 0.833 CA 1.599 19 residues pruned to eliminate duplicates Z: 8 11.221 1.812 0.359 0.784 1.000 0.714 CB 1.341 8 residues pruned to eliminate duplicates Z: 100 61.991 2.227 0.522 0.681 0.949 0.657 CB 1.639 107 residues pruned to eliminate duplicates Z: 8 14.733 2.034 0.449 0.863 1.000 1.000 CA 1.387 8 residues pruned to eliminate duplicates Z: 18 35.579 2.203 0.847 0.834 0.882 0.706 CB 1.803 18 residues pruned to eliminate duplicates Z: 22 24.500 2.153 0.326 0.809 0.857 0.762 CA 1.669 22 residues pruned to eliminate duplicates Z: 18 26.164 2.213 0.551 0.562 1.000 0.706 CA 1.741 18 residues pruned to eliminate duplicates Z: 12 26.273 2.339 0.312 0.903 1.000 0.818 CB 1.841 12 residues pruned to eliminate duplicates Z: 36 40.157 2.155 0.460 0.827 0.943 0.686 CB 1.724 36 residues pruned to eliminate duplicates Z: 13 19.573 2.256 0.119 0.838 1.000 0.833 CB 1.673 13 residues pruned to eliminate duplicates Z: 18 40.315 2.242 0.804 0.883 0.941 0.765 C 1.858 20 residues pruned to eliminate duplicates Z: 19 28.176 2.132 0.493 0.824 0.944 0.778 CA 1.669 19 residues pruned to eliminate duplicates Z: 6 8.977 1.963 -0.102 0.882 1.000 1.000 N 1.648 6 residues pruned to eliminate duplicates Z: 6 5.781 1.411 0.660 0.832 1.000 0.800 C 0.829 6 residues pruned to eliminate duplicates Z: 46 44.947 2.266 0.488 0.720 0.956 0.644 CB 1.706 42 residues pruned to eliminate duplicates Z: 11 22.043 2.350 0.218 0.859 1.000 0.800 C 1.792 11 residues pruned to eliminate duplicates Z: 18 33.446 2.246 0.523 0.886 0.941 0.882 CA 1.818 18 residues pruned to eliminate duplicates Z: 12 27.364 2.344 0.673 0.831 0.909 0.636 CB 1.739 12 residues pruned to eliminate duplicates Z: 21 17.260 1.991 0.453 0.521 0.800 0.600 C 1.633 21 residues pruned to eliminate duplicates Z: 48 34.500 2.099 0.511 0.577 0.979 0.638 CB 1.505 48 residues pruned to eliminate duplicates Z: 11 25.803 2.351 0.401 0.867 1.000 0.700 C 1.812 11 residues pruned to eliminate duplicates Z: 9 8.975 1.771 0.389 0.802 0.875 0.875 CA 1.133 9 residues pruned to eliminate duplicates Z: 10 17.451 1.966 0.625 0.849 1.000 0.778 CB 1.349 10 residues pruned to eliminate duplicates Z: 10 14.404 1.876 0.574 0.811 0.778 0.556 CB 1.595 10 residues pruned to eliminate duplicates Z: 30 42.869 2.526 0.743 0.558 0.931 0.690 CB 1.835 30 residues pruned to eliminate duplicates Z: 10 10.128 1.726 0.296 0.788 1.000 0.667 CA 1.172 10 residues pruned to eliminate duplicates Z: 9 12.546 1.923 0.366 0.831 1.000 0.625 CB 1.269 9 residues pruned to eliminate duplicates Z: 9 10.166 1.598 0.569 0.766 0.875 0.375 CA 1.295 9 residues pruned to eliminate duplicates Z: 13 18.623 2.130 0.171 0.851 0.917 0.833 CB 1.740 13 residues pruned to eliminate duplicates Z: 17 32.615 2.217 0.490 0.894 1.000 0.812 CA 1.771 17 residues pruned to eliminate duplicates Z: 13 32.519 2.194 0.681 0.923 1.000 0.917 C 1.788 13 residues pruned to eliminate duplicates Z: 10 13.183 2.157 -0.027 0.827 1.000 0.889 CB 1.578 10 residues pruned to eliminate duplicates Z: 10 15.817 2.086 0.212 0.900 1.000 0.778 CB 1.488 10 residues pruned to eliminate duplicates Z: 108 56.584 2.200 0.447 0.652 0.944 0.692 CB 1.581 108 residues pruned to eliminate duplicates Z: 26 16.903 1.930 0.584 0.448 0.960 0.600 CB 1.215 26 residues pruned to eliminate duplicates Z: 8 9.914 2.072 0.181 0.882 1.000 0.714 CB 1.108 8 residues pruned to eliminate duplicates Z: 10 19.620 1.947 0.732 0.907 1.000 0.889 CB 1.379 10 residues pruned to eliminate duplicates Z: 7 8.753 1.766 0.054 0.821 1.000 0.833 C 1.452 7 residues pruned to eliminate duplicates Z: 10 15.313 1.854 0.455 0.913 1.000 0.889 CA 1.339 10 residues pruned to eliminate duplicates Z: 28 18.245 2.018 0.270 0.661 0.889 0.593 CB 1.328 28 residues pruned to eliminate duplicates Z: 9 18.785 2.112 0.615 0.901 1.000 0.625 CB 1.390 9 residues pruned to eliminate duplicates Z: 24 30.779 2.044 0.693 0.809 0.913 0.696 CA 1.552 24 residues pruned to eliminate duplicates Z: 9 11.684 1.878 0.528 0.846 1.000 0.625 CB 1.070 9 residues pruned to eliminate duplicates Z: 23 28.636 2.127 0.510 0.824 0.909 0.682 CB 1.579 23 residues pruned to eliminate duplicates Z: 12 16.681 2.224 0.008 0.897 0.909 0.818 CB 1.767 12 residues pruned to eliminate duplicates Z: 6 8.143 1.825 -0.139 0.876 1.000 1.000 CA 1.684 6 residues pruned to eliminate duplicates Z: 25 28.227 2.004 0.373 0.854 0.958 0.708 CB 1.613 25 residues pruned to eliminate duplicates Z: 18 31.181 2.158 0.799 0.827 0.824 0.647 CA 1.782 18 residues pruned to eliminate duplicates Z: 13 31.057 2.243 0.515 0.915 1.000 1.000 C 1.865 13 residues pruned to eliminate duplicates Z: 25 24.212 2.120 0.301 0.751 0.958 0.708 CB 1.495 25 residues pruned to eliminate duplicates Z: 45 49.435 2.465 0.575 0.593 0.955 0.750 CB 1.840 45 residues pruned to eliminate duplicates Z: 12 27.823 2.345 0.457 0.877 1.000 0.818 C 1.783 12 residues pruned to eliminate duplicates Z: 7 9.348 1.849 0.059 0.873 1.000 0.833 N 1.420 7 residues pruned to eliminate duplicates Z: 7 8.556 1.849 0.208 0.821 1.000 1.000 CB 1.184 7 residues pruned to eliminate duplicates Z: 7 10.239 1.867 0.165 0.887 1.000 0.833 CA 1.386 7 residues pruned to eliminate duplicates Z: 6 8.995 2.069 -0.014 0.869 1.000 0.800 CB 1.441 6 residues pruned to eliminate duplicates Z: 9 13.276 2.060 0.315 0.877 1.000 0.625 CB 1.259 9 residues pruned to eliminate duplicates Z: 10 12.729 1.847 0.312 0.925 1.000 1.000 CB 1.228 10 residues pruned to eliminate duplicates Z: 23 32.415 2.171 0.518 0.828 0.955 0.545 CA 1.654 23 residues pruned to eliminate duplicates Z: 8 8.049 1.984 -0.084 0.901 1.000 0.857 CB 1.195 8 residues pruned to eliminate duplicates Z: 20 25.846 1.986 0.468 0.865 1.000 0.632 CA 1.490 20 residues pruned to eliminate duplicates Z: 24 32.617 2.047 0.418 0.873 1.000 0.870 CA 1.707 24 residues pruned to eliminate duplicates Z: 99 46.299 2.102 0.430 0.640 0.929 0.643 CB 1.470 99 residues pruned to eliminate duplicates Z: 18 37.200 2.229 0.719 0.869 0.941 0.706 C 1.827 18 residues pruned to eliminate duplicates Z: 31 27.518 2.157 0.446 0.555 1.000 0.600 CB 1.527 31 residues pruned to eliminate duplicates Z: 9 9.685 2.007 0.362 0.462 0.875 0.500 CA 1.488 Z: 10 18.364 1.963 0.387 0.888 1.000 0.556 CB 1.620 10 residues pruned to eliminate duplicates Z: 9 13.970 1.902 0.577 0.816 1.000 0.625 CB 1.252 9 residues pruned to eliminate duplicates Z: 67 38.689 2.149 0.387 0.681 0.894 0.652 CB 1.513 67 residues pruned to eliminate duplicates Z: 6 9.662 1.942 -0.038 0.891 1.000 1.000 N 1.663 6 residues pruned to eliminate duplicates Z: 19 18.974 1.940 0.337 0.846 1.000 0.722 CA 1.281 19 residues pruned to eliminate duplicates Z: 77 53.225 2.280 0.677 0.534 0.921 0.592 CB 1.676 77 residues pruned to eliminate duplicates Z: 7 4.540 1.789 0.307 0.466 0.667 0.667 C 1.230 7 residues pruned to eliminate duplicates Z: 9 18.044 2.056 0.577 0.858 0.875 0.750 CB 1.655 9 residues pruned to eliminate duplicates Z: 26 16.543 1.988 0.198 0.516 0.840 0.720 CA 1.627 25 residues pruned to eliminate duplicates Z: 31 20.882 2.074 0.395 0.567 0.867 0.533 CB 1.426 31 residues pruned to eliminate duplicates Z: 12 21.981 2.048 0.522 0.853 1.000 0.727 CB 1.572 12 residues pruned to eliminate duplicates Z: 8 20.442 2.237 0.557 0.856 0.857 0.714 C 1.909 8 residues pruned to eliminate duplicates Z: 25 30.133 1.970 0.533 0.861 0.958 0.708 CB 1.562 25 residues pruned to eliminate duplicates Z: 19 18.586 2.151 0.398 0.486 0.889 0.611 CA 1.661 19 residues pruned to eliminate duplicates Z: 12 28.865 2.248 0.728 0.883 1.000 0.636 CB 1.620 12 residues pruned to eliminate duplicates Z: 8 2.871 1.637 0.335 0.220 0.857 0.714 CB 0.805 Z: 11 15.059 2.051 0.099 0.878 1.000 0.900 CB 1.534 11 residues pruned to eliminate duplicates Z: 7 15.229 2.144 0.191 0.861 1.000 0.667 C 1.790 7 residues pruned to eliminate duplicates Z: 20 25.175 1.975 0.554 0.872 0.895 0.684 CA 1.533 20 residues pruned to eliminate duplicates Z: 20 21.244 2.114 0.492 0.582 0.947 0.579 CB 1.506 20 residues pruned to eliminate duplicates Z: 8 12.387 2.088 0.491 0.908 1.000 0.857 CB 1.068 8 residues pruned to eliminate duplicates Z: 6 2.480 1.555 0.485 0.515 0.800 0.600 C 0.591 6 residues pruned to eliminate duplicates Z: 22 19.701 1.845 0.349 0.837 0.952 0.619 CA 1.356 22 residues pruned to eliminate duplicates Z: 23 26.228 2.029 0.540 0.804 0.909 0.682 CB 1.509 23 residues pruned to eliminate duplicates Z: 40 35.182 2.114 0.306 0.832 0.897 0.769 CB 1.707 40 residues pruned to eliminate duplicates Z: 17 45.145 2.315 0.802 0.909 1.000 0.750 C 1.920 17 residues pruned to eliminate duplicates Z: 61 45.679 2.309 0.509 0.509 0.900 0.617 CB 1.863 61 residues pruned to eliminate duplicates Z: 8 16.967 2.076 0.481 0.887 1.000 0.857 CA 1.504 8 residues pruned to eliminate duplicates Z: 53 44.410 2.166 0.626 0.674 0.942 0.615 CB 1.581 56 residues pruned to eliminate duplicates Z: 25 19.226 2.056 0.305 0.568 1.000 0.667 CB 1.369 25 residues pruned to eliminate duplicates Z: 12 16.881 2.106 0.257 0.860 0.909 0.909 CB 1.554 12 residues pruned to eliminate duplicates Z: 10 16.176 2.025 0.682 0.802 0.889 0.667 CA 1.368 10 residues pruned to eliminate duplicates Z: 45 56.602 2.450 0.717 0.618 0.977 0.727 CB 1.857 45 residues pruned to eliminate duplicates Z: 7 11.590 2.132 0.120 0.835 1.000 0.667 CA 1.485 7 residues pruned to eliminate duplicates Z: 24 20.161 1.956 0.408 0.587 0.870 0.609 CA 1.615 24 residues pruned to eliminate duplicates Z: 11 5.859 1.814 0.272 0.441 0.800 0.600 CB 1.067 11 residues pruned to eliminate duplicates Z: 7 4.309 1.994 0.187 0.382 0.833 0.167 CB 1.012 7 residues pruned to eliminate duplicates Z: 9 4.371 1.609 0.204 0.355 0.875 0.750 CB 1.066 9 residues pruned to eliminate duplicates Z: 108 62.515 2.181 0.619 0.661 0.953 0.607 CB 1.547 108 residues pruned to eliminate duplicates Z: 19 26.683 2.148 0.274 0.850 1.000 0.722 CB 1.703 19 residues pruned to eliminate duplicates Z: 31 41.143 2.495 0.580 0.580 0.933 0.767 CB 1.891 31 residues pruned to eliminate duplicates Z: 51 38.843 2.313 0.425 0.541 0.860 0.560 CB 1.861 52 residues pruned to eliminate duplicates Z: 57 43.789 2.201 0.588 0.650 0.893 0.589 CB 1.630 54 residues pruned to eliminate duplicates Z: 48 41.909 2.223 0.581 0.671 0.915 0.660 CB 1.624 48 residues pruned to eliminate duplicates Z: 12 36.590 2.331 0.826 0.886 1.000 0.727 C 1.870 12 residues pruned to eliminate duplicates Z: 16 14.890 1.986 0.450 0.460 1.000 0.733 CB 1.390 16 residues pruned to eliminate duplicates Z: 16 41.737 2.278 0.795 0.923 1.000 0.667 C 1.852 16 residues pruned to eliminate duplicates Z: 17 36.702 2.239 0.505 0.913 1.000 0.875 CB 1.927 17 residues pruned to eliminate duplicates Z: 11 23.412 2.257 0.573 0.908 1.000 1.000 C 1.480 11 residues pruned to eliminate duplicates Z: 7 12.726 2.097 0.392 0.796 1.000 0.333 CA 1.374 7 residues pruned to eliminate duplicates Z: 32 33.090 2.303 0.568 0.570 0.839 0.548 CB 1.834 32 residues pruned to eliminate duplicates Z: 12 20.845 2.310 0.148 0.854 1.000 0.818 CB 1.751 12 residues pruned to eliminate duplicates Z: 39 38.170 2.055 0.497 0.808 0.921 0.526 CB 1.670 39 residues pruned to eliminate duplicates Z: 10 14.002 1.923 0.246 0.844 1.000 0.556 CA 1.450 10 residues pruned to eliminate duplicates Z: 25 42.244 2.310 0.810 0.645 1.000 0.875 CB 1.802 25 residues pruned to eliminate duplicates Z: 14 17.947 2.065 0.505 0.624 1.000 0.769 CB 1.425 14 residues pruned to eliminate duplicates Z: 42 55.829 2.513 0.701 0.607 0.976 0.732 CB 1.889 42 residues pruned to eliminate duplicates Z: 14 18.725 2.032 0.643 0.832 0.692 0.462 C 1.687 14 residues pruned to eliminate duplicates Z: 28 38.505 2.389 0.617 0.576 0.963 0.815 CB 1.852 28 residues pruned to eliminate duplicates Z: 7 8.617 1.753 0.556 0.759 0.833 0.667 C 1.229 7 residues pruned to eliminate duplicates Z: 13 32.929 2.198 0.902 0.921 1.000 0.750 CB 1.599 13 residues pruned to eliminate duplicates Z: 47 41.402 2.241 0.472 0.693 0.935 0.609 CB 1.659 47 residues pruned to eliminate duplicates Z: 8 21.373 2.119 0.524 0.868 1.000 0.571 CA 1.829 8 residues pruned to eliminate duplicates Z: 18 39.582 2.185 0.812 0.871 1.000 0.824 CA 1.768 18 residues pruned to eliminate duplicates Z: 38 37.958 2.291 0.665 0.534 0.892 0.622 CB 1.774 38 residues pruned to eliminate duplicates Z: 6 5.039 1.467 0.822 0.409 0.800 0.400 CA 1.159 6 residues pruned to eliminate duplicates Z: 13 30.329 2.194 0.648 0.906 1.000 0.833 C 1.723 13 residues pruned to eliminate duplicates Z: 70 43.621 2.156 0.576 0.560 0.942 0.696 CB 1.548 70 residues pruned to eliminate duplicates Z: 57 45.554 2.226 0.530 0.656 0.929 0.696 CB 1.665 57 residues pruned to eliminate duplicates Z: 12 23.866 2.332 0.234 0.909 1.000 0.909 C 1.776 12 residues pruned to eliminate duplicates Z: 90 53.201 2.213 0.490 0.661 0.910 0.629 CB 1.618 90 residues pruned to eliminate duplicates Z: 19 13.662 1.959 0.295 0.490 0.889 0.722 CB 1.443 19 residues pruned to eliminate duplicates Z: 10 5.957 1.478 0.248 0.685 0.889 0.556 CB 1.022 10 residues pruned to eliminate duplicates Z: 80 39.911 2.114 0.419 0.624 0.911 0.620 CB 1.461 80 residues pruned to eliminate duplicates Z: 46 32.675 2.105 0.471 0.586 0.956 0.733 CB 1.516 46 residues pruned to eliminate duplicates Z: 93 54.223 2.242 0.596 0.523 0.902 0.663 CB 1.713 93 residues pruned to eliminate duplicates Z: 10 9.863 1.971 0.512 0.439 0.778 0.667 C 1.511 10 residues pruned to eliminate duplicates Z: 18 26.944 2.169 0.516 0.871 0.882 0.706 CB 1.643 18 residues pruned to eliminate duplicates Z: 7 5.561 1.906 0.035 0.815 1.000 1.000 CB 0.875 7 residues pruned to eliminate duplicates Z: 30 38.750 2.408 0.767 0.533 0.897 0.724 CB 1.826 30 residues pruned to eliminate duplicates Z: 62 44.921 2.148 0.521 0.700 0.951 0.639 CB 1.543 62 residues pruned to eliminate duplicates Z: 6 10.481 1.812 0.279 0.809 1.000 0.800 CA 1.545 Z: 103 59.845 2.214 0.502 0.669 0.941 0.637 CB 1.620 103 residues pruned to eliminate duplicates Z: 8 14.804 1.964 0.609 0.833 1.000 0.857 CB 1.328 8 residues pruned to eliminate duplicates Z: 8 18.548 1.824 0.790 0.900 1.000 0.857 C 1.534 8 residues pruned to eliminate duplicates Z: 9 8.623 2.087 -0.141 0.806 0.875 0.750 CB 1.488 9 residues pruned to eliminate duplicates Z: 8 10.957 1.817 0.451 0.656 1.000 0.571 C 1.360 8 residues pruned to eliminate duplicates Z: 38 26.611 2.053 0.474 0.589 0.892 0.676 CB 1.489 38 residues pruned to eliminate duplicates Z: 23 30.563 2.212 0.314 0.794 1.000 0.636 CB 1.731 23 residues pruned to eliminate duplicates Z: 15 22.831 2.050 0.601 0.693 0.929 0.786 CA 1.678 21 residues pruned to eliminate duplicates Z: 13 23.118 2.258 0.704 0.504 1.000 0.583 CB 1.728 13 residues pruned to eliminate duplicates Z: 6 2.325 1.241 0.138 0.466 1.000 0.400 CB 0.762 Z: 8 10.054 1.928 0.168 0.847 1.000 1.000 CB 1.253 8 residues pruned to eliminate duplicates Z: 13 17.672 2.011 0.389 0.805 1.000 0.917 CB 1.400 13 residues pruned to eliminate duplicates Z: 10 11.318 2.151 0.650 0.317 0.889 0.556 CB 1.462 10 residues pruned to eliminate duplicates Z: 23 18.385 1.913 0.026 0.829 0.955 0.864 CB 1.574 23 residues pruned to eliminate duplicates Z: 11 11.046 2.222 -0.203 0.858 1.000 1.000 CB 1.452 11 residues pruned to eliminate duplicates Z: 27 27.160 2.183 0.540 0.548 0.885 0.654 CB 1.710 27 residues pruned to eliminate duplicates Z: 9 18.531 2.131 0.535 0.888 1.000 0.875 CB 1.443 9 residues pruned to eliminate duplicates Z: 21 26.161 2.140 0.605 0.593 0.950 0.650 CB 1.641 21 residues pruned to eliminate duplicates Z: 9 14.414 2.081 0.378 0.883 1.000 0.875 CB 1.284 9 residues pruned to eliminate duplicates Z: 22 15.291 1.926 0.531 0.434 0.905 0.571 CB 1.340 22 residues pruned to eliminate duplicates Z: 38 36.714 2.164 0.531 0.553 0.973 0.703 CB 1.778 38 residues pruned to eliminate duplicates Z: 18 26.509 2.100 0.711 0.588 1.000 0.647 CB 1.645 18 residues pruned to eliminate duplicates Z: 16 15.810 1.981 0.370 0.643 0.867 0.533 CA 1.519 16 residues pruned to eliminate duplicates Z: 42 47.172 2.373 0.722 0.530 0.976 0.610 CB 1.793 42 residues pruned to eliminate duplicates Z: 6 9.391 1.993 0.254 0.752 1.000 0.600 CA 1.342 6 residues pruned to eliminate duplicates Z: 19 27.603 2.014 0.499 0.833 0.944 0.667 CA 1.712 19 residues pruned to eliminate duplicates Z: 33 48.182 2.452 0.721 0.601 0.969 0.781 CB 1.893 33 residues pruned to eliminate duplicates Z: 6 10.622 2.086 0.209 0.522 1.000 0.600 CA 1.843 6 residues pruned to eliminate duplicates 6 1.220 1.333 -0.431 0.300 1.000 0.400 CA 0.899 ? Z: 28 29.839 2.022 0.592 0.738 0.926 0.519 CA 1.557 28 residues pruned to eliminate duplicates Z: 6 6.039 1.560 0.254 0.859 1.000 0.800 CB 1.016 Z: 10 2.968 1.680 0.225 0.210 0.667 0.444 CB 1.015 10 residues pruned to eliminate duplicates Z: 8 6.187 1.587 0.376 0.522 0.857 0.429 CB 1.222 8 residues pruned to eliminate duplicates Z: 32 26.068 2.245 0.422 0.507 0.903 0.645 CB 1.612 32 residues pruned to eliminate duplicates Z: 29 19.038 2.063 0.291 0.640 0.893 0.679 CB 1.327 29 residues pruned to eliminate duplicates Z: 6 11.282 2.122 0.212 0.750 1.000 0.600 CB 1.570 6 residues pruned to eliminate duplicates Z: 12 7.936 1.743 0.303 0.315 0.909 0.545 CB 1.422 12 residues pruned to eliminate duplicates Z: 156 67.568 2.179 0.483 0.603 0.948 0.645 CB 1.606 47 residues pruned to eliminate duplicates Z: 120 67.693 2.269 0.571 0.618 0.941 0.664 CB 1.654 128 residues pruned to eliminate duplicates Z: 15 19.456 1.994 0.594 0.667 0.857 0.786 C 1.635 15 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 112 61.283 2.211 0.513 0.656 0.928 0.604 CB 1.620 68 residues pruned to eliminate duplicates Z: 7 4.797 1.614 0.182 0.484 1.000 0.500 CB 1.043 7 residues pruned to eliminate duplicates Z: 47 41.286 2.251 0.488 0.682 0.957 0.652 CB 1.607 47 residues pruned to eliminate duplicates Z: 80 52.724 2.188 0.635 0.682 0.924 0.671 CB 1.517 80 residues pruned to eliminate duplicates Z: 106 57.834 2.200 0.498 0.646 0.943 0.648 CB 1.584 106 residues pruned to eliminate duplicates Z: 102 63.300 2.241 0.567 0.657 0.931 0.624 CB 1.665 102 residues pruned to eliminate duplicates Z: 155 67.952 2.202 0.489 0.617 0.935 0.682 CB 1.599 47 residues pruned to eliminate duplicates Z: 18 39.776 2.255 0.776 0.870 0.941 0.824 CA 1.869 18 residues pruned to eliminate duplicates Z: 46 45.450 2.273 0.540 0.696 0.956 0.556 CB 1.694 46 residues pruned to eliminate duplicates Z: 107 61.970 2.205 0.530 0.659 0.972 0.651 CB 1.584 107 residues pruned to eliminate duplicates Z: 54 42.118 2.211 0.470 0.644 0.943 0.623 CB 1.648 54 residues pruned to eliminate duplicates Z: 48 38.977 2.211 0.582 0.644 0.894 0.617 CB 1.589 48 residues pruned to eliminate duplicates Z: 108 53.868 2.172 0.399 0.633 0.944 0.607 CB 1.602 108 residues pruned to eliminate duplicates Z: 54 40.580 2.192 0.548 0.633 0.943 0.698 CB 1.537 54 residues pruned to eliminate duplicates Z: 28 37.168 2.310 0.651 0.619 0.926 0.667 CB 1.810 28 residues pruned to eliminate duplicates Z: 108 61.142 2.195 0.567 0.660 0.953 0.682 CB 1.554 68 residues pruned to eliminate duplicates Z: 18 45.378 2.252 0.936 0.891 1.000 0.706 C 1.814 18 residues pruned to eliminate duplicates Z: 48 46.843 2.238 0.699 0.683 0.915 0.638 CB 1.660 48 residues pruned to eliminate duplicates Z: 43 39.396 2.220 0.546 0.627 0.929 0.524 CB 1.691 43 residues pruned to eliminate duplicates Z: 22 36.629 2.297 0.776 0.696 0.905 0.714 C 1.811 22 residues pruned to eliminate duplicates Z: 106 57.676 2.232 0.500 0.657 0.905 0.657 CB 1.607 106 residues pruned to eliminate duplicates Z: 54 42.324 2.174 0.636 0.629 0.962 0.566 CB 1.505 55 residues pruned to eliminate duplicates Z: 20 41.130 2.274 0.890 0.790 0.895 0.684 C 1.902 20 residues pruned to eliminate duplicates Z: 105 53.671 2.161 0.509 0.618 0.933 0.654 CB 1.547 105 residues pruned to eliminate duplicates Z: 25 22.164 2.148 0.158 0.715 1.000 0.625 CB 1.497 25 residues pruned to eliminate duplicates Z: 30 22.002 2.081 0.302 0.668 0.931 0.621 CB 1.386 30 residues pruned to eliminate duplicates Z: 76 55.327 2.218 0.536 0.709 0.960 0.640 CB 1.615 76 residues pruned to eliminate duplicates Z: 105 62.779 2.222 0.509 0.672 0.962 0.654 CB 1.629 105 residues pruned to eliminate duplicates Z: 24 23.952 2.204 0.261 0.734 0.957 0.609 CB 1.522 24 residues pruned to eliminate duplicates Z: 76 54.698 2.238 0.526 0.712 0.947 0.613 CB 1.613 76 residues pruned to eliminate duplicates Z: 12 12.629 2.029 -0.086 0.875 1.000 0.818 CB 1.494 12 residues pruned to eliminate duplicates Z: 31 20.180 2.082 0.219 0.634 0.933 0.667 CB 1.372 31 residues pruned to eliminate duplicates Z: 54 39.847 2.167 0.491 0.645 0.962 0.717 CB 1.538 54 residues pruned to eliminate duplicates Z: 19 15.589 2.082 0.356 0.707 0.889 0.667 CB 1.214 19 residues pruned to eliminate duplicates Z: 48 44.805 2.234 0.587 0.672 0.957 0.660 CB 1.643 48 residues pruned to eliminate duplicates Z: 77 43.696 2.189 0.470 0.622 0.908 0.566 CB 1.530 77 residues pruned to eliminate duplicates Z: 108 61.429 2.199 0.576 0.656 0.944 0.598 CB 1.571 108 residues pruned to eliminate duplicates Z: 18 17.610 2.167 0.418 0.712 0.941 0.765 CB 1.219 18 residues pruned to eliminate duplicates Z: 18 18.572 2.110 0.324 0.700 0.941 0.765 CB 1.427 18 residues pruned to eliminate duplicates Z: 25 18.114 2.129 0.146 0.674 0.958 0.667 CB 1.347 25 residues pruned to eliminate duplicates Z: 86 47.865 2.167 0.447 0.640 0.941 0.671 CB 1.543 86 residues pruned to eliminate duplicates Z: 17 15.134 2.063 0.371 0.660 0.938 0.750 CB 1.230 17 residues pruned to eliminate duplicates Z: 18 19.408 2.102 0.405 0.739 1.000 0.588 CB 1.287 18 residues pruned to eliminate duplicates Z: 46 36.506 2.173 0.436 0.736 0.956 0.689 CB 1.476 46 residues pruned to eliminate duplicates Z: 105 58.703 2.221 0.434 0.669 0.942 0.635 CB 1.641 105 residues pruned to eliminate duplicates Z: 84 44.708 2.146 0.403 0.647 0.928 0.651 CB 1.532 84 residues pruned to eliminate duplicates Z: 113 57.394 2.211 0.437 0.629 0.938 0.696 CB 1.613 113 residues pruned to eliminate duplicates Z: 77 46.118 2.164 0.463 0.641 0.974 0.711 CB 1.504 77 residues pruned to eliminate duplicates Z: 84 48.929 2.178 0.437 0.662 0.952 0.699 CB 1.552 84 residues pruned to eliminate duplicates Z: 28 31.372 2.153 0.588 0.761 0.889 0.704 CB 1.575 28 residues pruned to eliminate duplicates Z: 105 63.074 2.228 0.542 0.678 0.942 0.692 CB 1.622 105 residues pruned to eliminate duplicates Z: 108 59.072 2.188 0.487 0.639 0.944 0.636 CB 1.633 108 residues pruned to eliminate duplicates Z: 46 35.116 2.196 0.528 0.714 0.911 0.667 CB 1.411 46 residues pruned to eliminate duplicates Z: 58 41.819 2.207 0.483 0.656 0.895 0.649 CB 1.636 58 residues pruned to eliminate duplicates Z: 80 53.095 2.204 0.571 0.685 0.937 0.633 CB 1.554 80 residues pruned to eliminate duplicates Z: 23 27.070 2.056 0.661 0.727 0.909 0.545 CA 1.515 23 residues pruned to eliminate duplicates Z: 114 60.417 2.182 0.556 0.643 0.938 0.602 CB 1.562 114 residues pruned to eliminate duplicates Z: 107 56.887 2.216 0.461 0.641 0.925 0.642 CB 1.618 107 residues pruned to eliminate duplicates Z: 29 29.865 2.176 0.515 0.742 0.857 0.607 CB 1.608 29 residues pruned to eliminate duplicates Z: 31 29.828 2.135 0.462 0.689 0.933 0.667 CB 1.571 31 residues pruned to eliminate duplicates Z: 75 53.882 2.236 0.534 0.702 0.932 0.662 CB 1.628 75 residues pruned to eliminate duplicates Z: 29 32.869 2.131 0.554 0.733 0.929 0.714 CA 1.638 29 residues pruned to eliminate duplicates Z: 30 32.034 2.140 0.474 0.726 0.966 0.621 CB 1.593 30 residues pruned to eliminate duplicates Z: 58 41.011 2.214 0.377 0.664 0.947 0.684 CB 1.615 58 residues pruned to eliminate duplicates Z: 107 57.206 2.200 0.427 0.656 0.943 0.670 CB 1.622 107 residues pruned to eliminate duplicates Z: 61 43.905 2.176 0.483 0.663 0.933 0.683 CB 1.618 61 residues pruned to eliminate duplicates Z: 59 41.339 2.184 0.474 0.631 0.931 0.483 CB 1.601 59 residues pruned to eliminate duplicates Z: 84 48.669 2.184 0.473 0.658 0.928 0.675 CB 1.546 84 residues pruned to eliminate duplicates Z: 76 44.263 2.214 0.349 0.662 0.947 0.720 CB 1.556 76 residues pruned to eliminate duplicates Z: 57 43.506 2.225 0.471 0.663 0.911 0.589 CB 1.677 57 residues pruned to eliminate duplicates Z: 77 45.481 2.183 0.420 0.666 0.947 0.671 CB 1.523 77 residues pruned to eliminate duplicates Z: 64 36.528 2.089 0.391 0.596 0.937 0.540 CB 1.543 64 residues pruned to eliminate duplicates Z: 155 68.212 2.186 0.527 0.616 0.929 0.623 CB 1.590 155 residues pruned to eliminate duplicates Z: 61 40.606 2.159 0.440 0.625 0.933 0.583 CB 1.605 61 residues pruned to eliminate duplicates Z: 59 38.542 2.180 0.420 0.631 0.897 0.655 CB 1.612 59 residues pruned to eliminate duplicates Z: 97 56.125 2.225 0.517 0.665 0.906 0.615 CB 1.608 97 residues pruned to eliminate duplicates Z: 106 60.168 2.234 0.458 0.656 0.962 0.686 CB 1.622 106 residues pruned to eliminate duplicates Z: 34 27.141 2.034 0.419 0.584 1.000 0.697 CB 1.509 34 residues pruned to eliminate duplicates Z: 33 28.923 2.117 0.476 0.542 1.000 0.562 CB 1.570 33 residues pruned to eliminate duplicates Z: 103 54.422 2.183 0.473 0.632 0.941 0.618 CB 1.574 103 residues pruned to eliminate duplicates Z: 32 26.777 2.183 0.494 0.553 0.935 0.645 CB 1.497 32 residues pruned to eliminate duplicates Z: 59 40.186 2.200 0.410 0.670 0.914 0.707 CB 1.591 59 residues pruned to eliminate duplicates Z: 32 27.385 2.116 0.515 0.561 0.968 0.645 CB 1.495 32 residues pruned to eliminate duplicates Z: 31 24.329 2.159 0.319 0.571 0.967 0.667 CB 1.508 31 residues pruned to eliminate duplicates Z: 32 28.107 2.103 0.514 0.564 0.968 0.677 CB 1.539 32 residues pruned to eliminate duplicates Z: 35 27.713 2.097 0.452 0.530 0.941 0.618 CB 1.610 35 residues pruned to eliminate duplicates Z: 32 29.355 2.129 0.515 0.585 1.000 0.645 CB 1.506 32 residues pruned to eliminate duplicates Z: 58 43.994 2.224 0.435 0.663 0.947 0.702 CB 1.657 58 residues pruned to eliminate duplicates Z: 105 55.314 2.202 0.498 0.610 0.933 0.654 CB 1.587 105 residues pruned to eliminate duplicates Z: 58 45.601 2.224 0.523 0.657 0.930 0.702 CB 1.658 58 residues pruned to eliminate duplicates Z: 26 21.270 2.070 0.517 0.488 0.960 0.720 CB 1.428 26 residues pruned to eliminate duplicates Z: 57 47.784 2.235 0.516 0.669 0.964 0.643 CB 1.672 57 residues pruned to eliminate duplicates Z: 29 28.380 2.207 0.455 0.562 0.964 0.643 CB 1.631 29 residues pruned to eliminate duplicates Z: 105 62.483 2.237 0.505 0.663 0.952 0.663 CB 1.644 105 residues pruned to eliminate duplicates Z: 33 29.794 2.101 0.596 0.580 0.969 0.656 CB 1.500 33 residues pruned to eliminate duplicates Z: 15 15.518 2.018 0.456 0.533 1.000 0.786 CA 1.366 15 residues pruned to eliminate duplicates Z: 26 20.983 2.071 0.391 0.546 0.920 0.720 CB 1.515 26 residues pruned to eliminate duplicates Z: 31 31.378 2.146 0.637 0.598 0.967 0.700 CB 1.537 31 residues pruned to eliminate duplicates Z: 31 28.511 2.171 0.450 0.620 0.933 0.733 CB 1.582 31 residues pruned to eliminate duplicates Z: 55 45.663 2.232 0.484 0.694 0.944 0.722 CB 1.663 55 residues pruned to eliminate duplicates Z: 79 42.436 2.169 0.417 0.603 0.910 0.679 CB 1.556 79 residues pruned to eliminate duplicates Z: 49 30.859 2.114 0.518 0.553 0.917 0.625 CB 1.438 49 residues pruned to eliminate duplicates Z: 80 43.676 2.154 0.455 0.598 0.911 0.658 CB 1.567 80 residues pruned to eliminate duplicates Z: 60 44.387 2.160 0.511 0.640 0.966 0.610 CB 1.608 60 residues pruned to eliminate duplicates Z: 57 31.865 2.010 0.524 0.543 0.964 0.714 CB 1.383 57 residues pruned to eliminate duplicates Z: 33 24.601 2.064 0.591 0.552 0.875 0.625 CB 1.439 33 residues pruned to eliminate duplicates Z: 81 47.786 2.147 0.533 0.606 0.913 0.613 CB 1.608 81 residues pruned to eliminate duplicates Z: 24 18.183 1.984 0.531 0.483 0.957 0.783 CB 1.327 24 residues pruned to eliminate duplicates Z: 83 41.303 2.107 0.430 0.587 0.927 0.610 CB 1.503 83 residues pruned to eliminate duplicates Z: 37 29.252 2.055 0.605 0.507 0.972 0.611 CB 1.509 37 residues pruned to eliminate duplicates Z: 36 24.082 2.016 0.492 0.472 0.971 0.629 CB 1.433 36 residues pruned to eliminate duplicates Z: 53 31.877 2.132 0.392 0.540 0.942 0.615 CB 1.520 53 residues pruned to eliminate duplicates Z: 169 72.860 2.194 0.545 0.589 0.929 0.619 CB 1.641 169 residues pruned to eliminate duplicates Z: 27 16.932 1.930 0.505 0.369 0.962 0.692 CB 1.368 27 residues pruned to eliminate duplicates Z: 65 49.131 2.317 0.567 0.558 0.938 0.766 CB 1.706 65 residues pruned to eliminate duplicates Z: 94 46.860 2.156 0.456 0.638 0.935 0.645 CB 1.454 94 residues pruned to eliminate duplicates Z: 85 45.600 2.136 0.614 0.487 0.905 0.560 CB 1.616 85 residues pruned to eliminate duplicates Z: 78 49.551 2.275 0.553 0.530 0.909 0.636 CB 1.706 78 residues pruned to eliminate duplicates Z: 41 24.350 1.942 0.612 0.482 0.975 0.625 CB 1.285 41 residues pruned to eliminate duplicates Z: 39 23.435 1.984 0.504 0.486 0.947 0.684 CB 1.365 39 residues pruned to eliminate duplicates Z: 52 28.456 2.063 0.633 0.439 0.902 0.549 CB 1.396 52 residues pruned to eliminate duplicates Z: 83 43.802 2.151 0.555 0.494 0.902 0.610 CB 1.613 83 residues pruned to eliminate duplicates Z: 85 45.067 2.116 0.462 0.596 0.929 0.548 CB 1.561 85 residues pruned to eliminate duplicates Z: 126 61.906 2.203 0.498 0.638 0.944 0.688 CB 1.561 126 residues pruned to eliminate duplicates Z: 127 62.564 2.238 0.521 0.573 0.921 0.619 CB 1.656 127 residues pruned to eliminate duplicates Z: 127 62.505 2.236 0.579 0.540 0.921 0.579 CB 1.647 127 residues pruned to eliminate duplicates Z: 68 50.488 2.266 0.612 0.554 0.940 0.657 CB 1.704 68 residues pruned to eliminate duplicates Z: 128 65.325 2.241 0.545 0.554 0.913 0.638 CB 1.740 128 residues pruned to eliminate duplicates Z: 65 50.197 2.314 0.533 0.553 0.984 0.734 CB 1.707 65 residues pruned to eliminate duplicates Z: 75 49.823 2.307 0.524 0.528 0.865 0.595 CB 1.854 75 residues pruned to eliminate duplicates Z: 48 49.014 2.431 0.626 0.550 0.915 0.617 CB 1.883 48 residues pruned to eliminate duplicates Z: 72 58.427 2.348 0.562 0.561 0.944 0.648 CB 1.887 72 residues pruned to eliminate duplicates Z: 55 51.205 2.413 0.596 0.547 0.926 0.648 CB 1.867 55 residues pruned to eliminate duplicates Z: 45 52.827 2.485 0.585 0.588 0.977 0.818 CB 1.902 45 residues pruned to eliminate duplicates Z: 72 52.939 2.320 0.499 0.547 0.915 0.606 CB 1.884 72 residues pruned to eliminate duplicates Z: 68 50.109 2.296 0.585 0.556 0.955 0.731 CB 1.667 68 residues pruned to eliminate duplicates Z: 139 72.619 2.253 0.515 0.624 0.928 0.659 CB 1.737 139 residues pruned to eliminate duplicates Z: 55 47.579 2.359 0.601 0.540 0.907 0.667 CB 1.816 55 residues pruned to eliminate duplicates Z: 46 47.285 2.402 0.604 0.547 0.956 0.689 CB 1.829 46 residues pruned to eliminate duplicates Z: 127 62.095 2.225 0.534 0.549 0.921 0.690 CB 1.678 127 residues pruned to eliminate duplicates Z: 44 52.327 2.471 0.617 0.593 0.977 0.767 CB 1.872 44 residues pruned to eliminate duplicates Z: 71 53.189 2.325 0.532 0.530 0.929 0.586 CB 1.866 71 residues pruned to eliminate duplicates Z: 47 47.956 2.443 0.509 0.581 0.935 0.717 CB 1.898 47 residues pruned to eliminate duplicates Z: 32 42.772 2.486 0.644 0.539 0.935 0.742 CB 1.935 32 residues pruned to eliminate duplicates Z: 124 64.319 2.244 0.544 0.550 0.935 0.659 CB 1.704 124 residues pruned to eliminate duplicates Z: 97 59.652 2.266 0.623 0.539 0.958 0.656 CB 1.662 97 residues pruned to eliminate duplicates Z: 72 57.826 2.351 0.624 0.547 0.915 0.662 CB 1.875 72 residues pruned to eliminate duplicates Z: 78 55.625 2.324 0.631 0.519 0.883 0.636 CB 1.858 78 residues pruned to eliminate duplicates Z: 47 51.588 2.437 0.535 0.580 1.000 0.696 CB 1.883 47 residues pruned to eliminate duplicates Z: 74 51.685 2.286 0.534 0.552 0.918 0.644 CB 1.785 74 residues pruned to eliminate duplicates Z: 47 44.926 2.414 0.580 0.575 0.913 0.630 CB 1.770 47 residues pruned to eliminate duplicates Z: 103 59.694 2.265 0.580 0.561 0.941 0.686 CB 1.655 103 residues pruned to eliminate duplicates Z: 48 49.700 2.451 0.576 0.598 0.936 0.702 CB 1.826 48 residues pruned to eliminate duplicates Z: 91 59.921 2.289 0.671 0.538 0.944 0.667 CB 1.684 91 residues pruned to eliminate duplicates Z: 106 63.743 2.262 0.644 0.577 0.943 0.667 CB 1.648 106 residues pruned to eliminate duplicates Z: 49 53.754 2.418 0.764 0.597 0.896 0.646 CB 1.850 49 residues pruned to eliminate duplicates Z: 45 59.989 2.487 0.818 0.585 0.955 0.682 CB 1.933 45 residues pruned to eliminate duplicates Z: 53 56.881 2.419 0.749 0.597 0.942 0.654 CB 1.804 53 residues pruned to eliminate duplicates Z: 71 58.192 2.379 0.643 0.562 0.871 0.671 CB 1.923 71 residues pruned to eliminate duplicates Z: 12 38.573 2.391 0.798 0.834 1.000 0.636 C 2.028 12 residues pruned to eliminate duplicates Z: 72 59.838 2.360 0.642 0.548 0.930 0.676 CB 1.881 72 residues pruned to eliminate duplicates Z: 13 34.278 2.262 0.802 0.878 1.000 0.750 CA 1.761 13 residues pruned to eliminate duplicates Z: 23 32.921 2.483 0.675 0.554 0.818 0.636 CB 1.957 23 residues pruned to eliminate duplicates Z: 46 53.074 2.459 0.695 0.575 0.933 0.711 CB 1.892 46 residues pruned to eliminate duplicates Z: 31 40.997 2.350 0.663 0.567 0.933 0.533 C 1.924 31 residues pruned to eliminate duplicates Z: 71 63.096 2.393 0.651 0.568 0.929 0.629 CB 1.925 72 residues pruned to eliminate duplicates Z: 8 7.947 1.904 0.451 0.508 0.714 0.429 C 1.511 8 residues pruned to eliminate duplicates Z: 56 56.308 2.345 0.702 0.585 0.964 0.545 CB 1.820 56 residues pruned to eliminate duplicates Z: 75 58.180 2.292 0.660 0.552 0.919 0.608 CB 1.839 75 residues pruned to eliminate duplicates Z: 12 10.130 1.904 0.678 0.357 0.818 0.182 CB 1.364 12 residues pruned to eliminate duplicates Z: 55 55.470 2.376 0.644 0.583 0.963 0.685 CB 1.853 55 residues pruned to eliminate duplicates Z: 16 15.877 2.129 0.353 0.535 0.933 0.333 CB 1.473 16 residues pruned to eliminate duplicates Z: 30 25.583 2.214 0.358 0.486 0.862 0.414 CA 1.859 29 residues pruned to eliminate duplicates Z: 6 9.008 1.935 0.300 0.809 0.800 0.200 C 1.529 6 residues pruned to eliminate duplicates Z: 32 24.027 2.112 0.396 0.475 0.871 0.484 CB 1.724 32 residues pruned to eliminate duplicates Z: 33 25.669 2.098 0.463 0.440 0.906 0.562 CB 1.735 32 residues pruned to eliminate duplicates Z: 7 9.579 1.876 0.426 0.644 0.833 0.333 C 1.533 7 residues pruned to eliminate duplicates Z: 72 60.696 2.336 0.644 0.579 0.930 0.690 CB 1.870 72 residues pruned to eliminate duplicates Z: 72 54.053 2.310 0.592 0.551 0.915 0.620 CB 1.812 72 residues pruned to eliminate duplicates Z: 33 30.842 2.093 0.537 0.506 0.969 0.625 CB 1.739 32 residues pruned to eliminate duplicates Z: 13 17.714 1.914 0.541 0.694 0.917 0.583 CA 1.584 14 residues pruned to eliminate duplicates Z: 12 12.616 2.018 0.148 0.646 0.909 0.636 CB 1.576 12 residues pruned to eliminate duplicates Z: 55 40.626 2.177 0.492 0.533 0.944 0.593 CB 1.744 55 residues pruned to eliminate duplicates Z: 26 25.165 2.089 0.355 0.533 1.000 0.760 CA 1.722 27 residues pruned to eliminate duplicates Z: 10 22.715 2.027 0.667 0.813 1.000 0.556 CA 1.707 10 residues pruned to eliminate duplicates Z: 11 16.810 1.875 0.450 0.802 1.000 0.500 CB 1.503 11 residues pruned to eliminate duplicates Z: 24 23.764 2.090 0.344 0.575 0.957 0.739 CA 1.716 24 residues pruned to eliminate duplicates Z: 73 58.383 2.302 0.670 0.559 0.931 0.681 CB 1.817 73 residues pruned to eliminate duplicates Z: 23 28.425 2.132 0.480 0.617 0.955 0.773 CA 1.800 23 residues pruned to eliminate duplicates 205 residues left after pruning, divided into chains as follows: A: 154 B: 51 CC for partial structure against native data = 33.34 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.299, Contrast = 0.394, Connect. = 0.770 for dens.mod. cycle 1 = 0.299, Contrast = 0.439, Connect. = 0.778 for dens.mod. cycle 2 = 0.299, Contrast = 0.534, Connect. = 0.817 for dens.mod. cycle 3 = 0.299, Contrast = 0.533, Connect. = 0.816 for dens.mod. cycle 4 = 0.299, Contrast = 0.539, Connect. = 0.816 for dens.mod. cycle 5 = 0.299, Contrast = 0.541, Connect. = 0.816 for dens.mod. cycle 6 = 0.299, Contrast = 0.545, Connect. = 0.817 for dens.mod. cycle 7 = 0.299, Contrast = 0.548, Connect. = 0.817 for dens.mod. cycle 8 = 0.299, Contrast = 0.551, Connect. = 0.817 for dens.mod. cycle 9 = 0.299, Contrast = 0.553, Connect. = 0.817 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 228 unique residues taking solvent into account 326 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 35 35.232 2.407 0.551 0.515 0.882 0.765 CB 1.807 B: 44 56.222 2.442 0.783 0.620 0.977 0.791 CB 1.799 35 residues pruned to eliminate duplicates C: 13 22.516 2.356 0.349 0.854 0.833 0.833 CB 1.812 13 residues pruned to eliminate duplicates D: 17 43.279 2.337 0.730 0.898 1.000 0.812 CA 1.913 E: 13 35.126 2.318 0.928 0.863 0.917 0.833 CA 1.816 13 residues pruned to eliminate duplicates F: 98 58.530 2.232 0.580 0.574 0.969 0.711 CB 1.619 43 residues pruned to eliminate duplicates G: 12 29.348 2.366 0.419 0.917 1.000 0.909 CA 1.860 12 residues pruned to eliminate duplicates H: 12 33.326 2.522 0.627 0.891 0.909 0.818 CB 1.936 12 residues pruned to eliminate duplicates I: 13 28.460 2.321 0.502 0.873 0.917 0.833 CB 1.873 13 residues pruned to eliminate duplicates J: 18 32.592 2.239 0.613 0.882 0.882 0.706 C 1.795 18 residues pruned to eliminate duplicates K: 13 30.222 2.381 0.607 0.853 0.917 0.833 CB 1.838 13 residues pruned to eliminate duplicates L: 17 33.366 2.342 0.460 0.889 0.938 0.875 CA 1.873 17 residues pruned to eliminate duplicates M: 17 37.841 2.223 0.637 0.900 1.000 0.812 CB 1.857 17 residues pruned to eliminate duplicates N: 10 18.627 2.179 0.219 0.889 1.000 1.000 CB 1.683 O: 12 24.923 2.261 0.330 0.901 1.000 0.909 C 1.785 12 residues pruned to eliminate duplicates P: 18 29.708 2.225 0.590 0.844 0.824 0.765 CA 1.841 18 residues pruned to eliminate duplicates Q: 12 39.250 2.468 0.706 0.873 1.000 0.909 CA 2.046 12 residues pruned to eliminate duplicates R: 10 14.653 2.120 0.089 0.891 1.000 1.000 CB 1.521 10 residues pruned to eliminate duplicates S: 19 30.826 2.126 0.544 0.839 0.944 0.778 CA 1.750 18 residues pruned to eliminate duplicates T: 19 30.811 2.168 0.502 0.883 0.944 0.722 C 1.707 19 residues pruned to eliminate duplicates U: 13 26.198 2.326 0.483 0.891 0.917 0.917 CB 1.720 13 residues pruned to eliminate duplicates V: 12 23.497 2.262 0.259 0.885 1.000 0.818 CB 1.797 12 residues pruned to eliminate duplicates W: 13 31.945 2.326 0.503 0.931 1.000 0.833 CA 1.844 13 residues pruned to eliminate duplicates X: 26 38.208 2.536 0.486 0.595 0.960 0.720 CB 1.928 26 residues pruned to eliminate duplicates Y: 63 30.365 1.991 0.531 0.531 0.887 0.565 CB 1.383 63 residues pruned to eliminate duplicates Z: 13 20.010 2.148 0.316 0.861 0.917 0.750 CB 1.638 13 residues pruned to eliminate duplicates Z: 128 59.187 2.128 0.509 0.606 0.953 0.661 CB 1.552 124 residues pruned to eliminate duplicates Z: 35 27.559 2.076 0.402 0.482 0.941 0.559 CB 1.756 Z: 24 33.747 2.071 0.516 0.839 1.000 0.565 CA 1.674 Z: 10 20.922 2.300 0.215 0.911 1.000 0.889 CA 1.770 10 residues pruned to eliminate duplicates Z: 25 30.470 2.015 0.632 0.813 0.958 0.667 CA 1.504 25 residues pruned to eliminate duplicates Z: 12 26.299 2.425 0.436 0.865 0.909 0.636 CB 1.835 Z: 17 38.571 2.290 0.779 0.873 0.938 0.750 CA 1.839 17 residues pruned to eliminate duplicates Z: 13 23.139 2.217 0.491 0.829 0.917 0.750 CB 1.659 13 residues pruned to eliminate duplicates Z: 11 14.510 2.007 0.214 0.777 1.000 0.700 CB 1.474 12 residues pruned to eliminate duplicates Z: 12 30.588 2.218 0.780 0.905 0.909 0.727 CA 1.828 12 residues pruned to eliminate duplicates Z: 34 43.082 2.447 0.800 0.551 0.879 0.636 CB 1.844 46 residues pruned to eliminate duplicates Z: 9 17.221 1.988 0.825 0.774 0.750 0.500 CB 1.758 9 residues pruned to eliminate duplicates Z: 20 24.392 2.056 0.285 0.884 1.000 0.789 CA 1.530 20 residues pruned to eliminate duplicates Z: 8 13.001 2.125 0.291 0.556 1.000 0.714 CB 1.696 8 residues pruned to eliminate duplicates Z: 206 79.951 2.205 0.542 0.578 0.922 0.600 CB 1.653 147 residues pruned to eliminate duplicates Z: 11 22.856 2.296 0.378 0.861 1.000 0.800 C 1.679 11 residues pruned to eliminate duplicates Z: 9 15.300 2.155 0.280 0.911 1.000 1.000 CB 1.390 Z: 22 26.899 2.067 0.493 0.779 0.905 0.524 CA 1.643 22 residues pruned to eliminate duplicates Z: 9 15.197 2.134 0.270 0.900 1.000 0.750 CB 1.417 9 residues pruned to eliminate duplicates Z: 17 41.857 2.344 0.630 0.898 1.000 0.875 C 1.959 Z: 28 27.838 2.059 0.661 0.601 0.963 0.593 CB 1.477 28 residues pruned to eliminate duplicates Z: 17 41.863 2.325 0.665 0.896 1.000 0.875 CA 1.935 34 residues pruned to eliminate duplicates Z: 9 26.360 2.050 0.828 0.897 1.000 0.625 CA 1.780 9 residues pruned to eliminate duplicates Z: 18 39.605 2.251 0.641 0.869 1.000 0.765 CA 1.900 18 residues pruned to eliminate duplicates Z: 13 21.138 2.143 0.287 0.844 1.000 0.917 CB 1.646 13 residues pruned to eliminate duplicates Z: 18 35.945 2.231 0.520 0.908 1.000 0.882 CA 1.825 18 residues pruned to eliminate duplicates Z: 11 15.496 1.776 0.562 0.796 0.900 0.500 CA 1.515 11 residues pruned to eliminate duplicates Z: 60 40.587 2.291 0.490 0.517 0.847 0.593 CB 1.795 60 residues pruned to eliminate duplicates Z: 10 13.925 1.982 0.344 0.832 1.000 0.889 CA 1.308 10 residues pruned to eliminate duplicates Z: 9 13.046 1.980 0.399 0.818 1.000 0.625 CB 1.264 9 residues pruned to eliminate duplicates Z: 10 12.081 2.088 0.156 0.808 1.000 0.556 CB 1.276 10 residues pruned to eliminate duplicates Z: 9 18.869 2.154 0.565 0.912 1.000 1.000 CB 1.402 18 residues pruned to eliminate duplicates Z: 11 17.291 1.849 0.612 0.901 0.900 0.800 CB 1.455 12 residues pruned to eliminate duplicates Z: 65 53.466 2.331 0.709 0.553 0.938 0.672 CB 1.699 65 residues pruned to eliminate duplicates Z: 18 36.944 2.199 0.805 0.910 0.882 0.824 C 1.814 18 residues pruned to eliminate duplicates Z: 9 19.937 2.128 0.611 0.918 1.000 0.875 CB 1.451 9 residues pruned to eliminate duplicates Z: 11 8.997 1.869 0.347 0.390 0.900 0.600 CB 1.411 11 residues pruned to eliminate duplicates Z: 21 23.637 2.069 0.295 0.842 0.950 0.650 CA 1.547 21 residues pruned to eliminate duplicates Z: 12 27.242 2.296 0.433 0.879 1.000 0.909 C 1.811 12 residues pruned to eliminate duplicates Z: 17 34.645 2.269 0.565 0.882 0.938 0.812 CA 1.883 17 residues pruned to eliminate duplicates Z: 17 45.188 2.356 0.772 0.899 1.000 0.938 C 1.933 17 residues pruned to eliminate duplicates Z: 12 21.879 2.267 0.202 0.879 1.000 0.909 CB 1.756 12 residues pruned to eliminate duplicates Z: 9 18.026 2.149 0.530 0.901 1.000 1.000 CB 1.383 9 residues pruned to eliminate duplicates Z: 10 17.744 2.204 0.200 0.890 1.000 1.000 CB 1.609 10 residues pruned to eliminate duplicates Z: 18 26.209 2.117 0.346 0.879 1.000 0.765 CA 1.618 18 residues pruned to eliminate duplicates Z: 23 22.458 2.120 0.242 0.588 0.955 0.727 CA 1.751 23 residues pruned to eliminate duplicates Z: 17 40.102 2.335 0.744 0.888 0.938 0.688 C 1.892 17 residues pruned to eliminate duplicates Z: 12 24.825 2.369 0.527 0.791 0.909 0.636 CA 1.762 Z: 82 43.200 2.127 0.394 0.648 0.938 0.667 CB 1.503 82 residues pruned to eliminate duplicates Z: 6 8.165 2.015 0.085 0.799 1.000 1.000 CB 1.285 6 residues pruned to eliminate duplicates Z: 9 15.312 1.879 0.628 0.788 0.875 0.625 CB 1.571 9 residues pruned to eliminate duplicates Z: 44 46.040 2.425 0.541 0.600 0.930 0.698 CB 1.835 44 residues pruned to eliminate duplicates Z: 24 29.417 2.045 0.285 0.870 1.000 0.826 CA 1.703 24 residues pruned to eliminate duplicates Z: 21 35.482 2.214 0.724 0.770 0.900 0.600 CB 1.818 21 residues pruned to eliminate duplicates Z: 12 11.111 1.881 0.245 0.844 0.818 0.727 CB 1.302 12 residues pruned to eliminate duplicates Z: 33 29.291 2.109 0.452 0.661 0.938 0.562 CA 1.555 33 residues pruned to eliminate duplicates Z: 9 15.279 2.142 0.265 0.888 1.000 0.875 CB 1.436 9 residues pruned to eliminate duplicates Z: 11 16.633 2.293 0.079 0.854 0.900 0.800 CB 1.746 11 residues pruned to eliminate duplicates Z: 10 12.884 1.960 0.465 0.804 0.889 0.556 CA 1.291 10 residues pruned to eliminate duplicates Z: 99 49.851 2.122 0.487 0.644 0.929 0.612 CB 1.503 99 residues pruned to eliminate duplicates Z: 8 12.147 1.753 0.545 0.807 0.857 0.571 CA 1.513 8 residues pruned to eliminate duplicates Z: 8 11.027 2.086 0.151 0.832 1.000 0.857 CA 1.304 8 residues pruned to eliminate duplicates Z: 22 25.978 2.126 0.354 0.810 0.905 0.476 CA 1.662 22 residues pruned to eliminate duplicates Z: 24 24.201 2.055 0.319 0.778 0.913 0.565 CA 1.596 24 residues pruned to eliminate duplicates Z: 14 21.160 2.030 0.316 0.882 1.000 0.846 CB 1.589 14 residues pruned to eliminate duplicates Z: 25 22.781 2.045 0.431 0.576 0.917 0.667 CA 1.611 25 residues pruned to eliminate duplicates Z: 50 33.090 2.085 0.445 0.605 0.980 0.653 CB 1.450 50 residues pruned to eliminate duplicates Z: 8 10.686 1.781 0.530 0.756 0.857 0.714 CB 1.377 8 residues pruned to eliminate duplicates Z: 23 22.852 1.839 0.506 0.808 0.955 0.409 CA 1.409 23 residues pruned to eliminate duplicates Z: 9 6.210 1.882 0.520 0.384 0.625 0.500 C 1.390 9 residues pruned to eliminate duplicates Z: 107 58.247 2.196 0.510 0.652 0.925 0.651 CB 1.601 107 residues pruned to eliminate duplicates Z: 10 20.922 1.939 0.872 0.835 1.000 0.667 CA 1.440 10 residues pruned to eliminate duplicates Z: 30 27.528 2.179 0.508 0.623 0.931 0.621 CB 1.488 30 residues pruned to eliminate duplicates Z: 12 15.344 2.236 -0.099 0.877 1.000 1.000 CB 1.669 12 residues pruned to eliminate duplicates Z: 10 15.034 2.173 0.344 0.879 0.889 0.778 CB 1.400 10 residues pruned to eliminate duplicates Z: 92 50.281 2.266 0.455 0.516 0.923 0.571 CB 1.705 104 residues pruned to eliminate duplicates Z: 18 36.780 2.254 0.487 0.886 1.000 0.941 CA 1.920 18 residues pruned to eliminate duplicates Z: 30 27.314 2.180 0.424 0.617 0.966 0.759 CB 1.515 30 residues pruned to eliminate duplicates Z: 21 23.097 1.889 0.387 0.847 1.000 0.750 CA 1.463 21 residues pruned to eliminate duplicates Z: 17 18.118 2.027 0.146 0.827 0.938 0.625 CA 1.568 17 residues pruned to eliminate duplicates Z: 16 21.692 2.133 0.294 0.862 1.000 0.667 CA 1.490 16 residues pruned to eliminate duplicates Z: 46 37.909 2.075 0.583 0.675 0.933 0.600 CB 1.569 46 residues pruned to eliminate duplicates Z: 19 31.862 2.121 0.632 0.805 0.944 0.722 C 1.761 19 residues pruned to eliminate duplicates Z: 11 13.839 1.936 0.386 0.841 0.800 0.800 CB 1.520 11 residues pruned to eliminate duplicates Z: 11 15.539 2.156 0.057 0.901 1.000 1.000 CB 1.539 11 residues pruned to eliminate duplicates Z: 8 10.975 1.818 0.216 0.754 1.000 0.857 CA 1.497 8 residues pruned to eliminate duplicates Z: 6 6.926 2.059 -0.038 0.805 0.800 0.800 CA 1.498 6 residues pruned to eliminate duplicates Z: 20 22.754 2.166 0.168 0.863 0.895 0.684 CA 1.692 20 residues pruned to eliminate duplicates Z: 12 20.092 2.263 0.129 0.871 1.000 0.818 CB 1.730 12 residues pruned to eliminate duplicates Z: 9 13.381 2.181 0.308 0.867 0.875 0.875 CB 1.386 9 residues pruned to eliminate duplicates Z: 13 22.522 2.104 0.299 0.892 1.000 0.833 CB 1.708 13 residues pruned to eliminate duplicates Z: 111 58.936 2.178 0.483 0.640 0.945 0.682 CB 1.613 111 residues pruned to eliminate duplicates Z: 7 6.761 1.688 0.223 0.725 0.833 0.500 CA 1.310 7 residues pruned to eliminate duplicates Z: 12 17.487 2.050 0.170 0.850 1.000 0.818 CA 1.628 12 residues pruned to eliminate duplicates Z: 24 28.565 2.038 0.392 0.860 0.957 0.609 CA 1.614 24 residues pruned to eliminate duplicates Z: 8 15.584 2.102 0.446 0.857 1.000 0.857 CB 1.428 8 residues pruned to eliminate duplicates Z: 9 10.456 1.965 0.364 0.853 0.875 0.875 CB 1.165 9 residues pruned to eliminate duplicates Z: 25 20.149 2.058 0.282 0.528 0.958 0.625 CA 1.582 25 residues pruned to eliminate duplicates Z: 57 36.487 2.118 0.402 0.649 0.929 0.554 CB 1.539 57 residues pruned to eliminate duplicates Z: 42 41.799 2.121 0.536 0.786 0.902 0.585 CA 1.728 42 residues pruned to eliminate duplicates Z: 10 11.451 1.687 0.446 0.777 1.000 0.778 CB 1.226 10 residues pruned to eliminate duplicates Z: 25 21.043 2.046 0.214 0.580 0.958 0.750 CA 1.670 25 residues pruned to eliminate duplicates Z: 18 42.640 2.188 0.955 0.894 0.941 0.706 CA 1.842 18 residues pruned to eliminate duplicates Z: 76 50.542 2.199 0.438 0.692 0.960 0.653 CB 1.612 48 residues pruned to eliminate duplicates Z: 6 10.983 1.953 0.150 0.884 1.000 1.000 N 1.579 6 residues pruned to eliminate duplicates Z: 9 20.581 2.091 0.561 0.899 0.875 0.625 CA 1.822 9 residues pruned to eliminate duplicates Z: 9 19.837 2.037 0.479 0.843 1.000 0.625 CB 1.734 9 residues pruned to eliminate duplicates Z: 18 33.876 2.222 0.771 0.817 0.882 0.824 CA 1.797 18 residues pruned to eliminate duplicates Z: 12 22.585 2.260 0.311 0.880 1.000 0.818 C 1.666 12 residues pruned to eliminate duplicates Z: 11 10.018 1.844 0.629 0.529 0.900 0.600 CB 1.139 11 residues pruned to eliminate duplicates Z: 6 11.746 2.022 0.107 0.868 1.000 1.000 N 1.716 6 residues pruned to eliminate duplicates Z: 9 9.303 1.729 0.159 0.871 1.000 0.875 CA 1.196 9 residues pruned to eliminate duplicates Z: 12 11.605 1.774 0.438 0.646 1.000 0.273 CB 1.197 12 residues pruned to eliminate duplicates Z: 44 49.755 2.399 0.717 0.590 0.953 0.581 CB 1.773 44 residues pruned to eliminate duplicates Z: 18 31.973 2.149 0.474 0.880 1.000 0.765 CA 1.774 18 residues pruned to eliminate duplicates Z: 9 15.691 1.978 0.262 0.828 1.000 0.375 CA 1.674 9 residues pruned to eliminate duplicates Z: 24 20.789 1.878 0.426 0.800 0.870 0.565 CA 1.432 24 residues pruned to eliminate duplicates Z: 9 12.502 1.867 0.449 0.862 1.000 0.750 CB 1.199 9 residues pruned to eliminate duplicates Z: 8 7.902 1.718 0.283 0.556 0.857 0.714 C 1.496 8 residues pruned to eliminate duplicates Z: 34 25.608 2.088 0.424 0.594 0.909 0.576 CB 1.508 34 residues pruned to eliminate duplicates Z: 13 9.312 1.937 0.166 0.406 0.917 0.250 CB 1.433 13 residues pruned to eliminate duplicates Z: 18 37.339 2.254 0.643 0.909 0.941 0.765 C 1.845 18 residues pruned to eliminate duplicates Z: 11 15.039 2.017 0.227 0.792 1.000 0.800 CB 1.488 11 residues pruned to eliminate duplicates Z: 10 10.785 1.657 0.408 0.810 0.889 0.556 CA 1.323 10 residues pruned to eliminate duplicates Z: 31 29.571 2.224 0.507 0.575 0.867 0.600 CB 1.730 18 residues pruned to eliminate duplicates Z: 11 25.419 2.289 0.496 0.879 1.000 0.800 CB 1.703 11 residues pruned to eliminate duplicates Z: 13 39.134 2.330 0.926 0.889 1.000 0.750 CB 1.813 13 residues pruned to eliminate duplicates Z: 43 47.252 2.411 0.563 0.635 0.929 0.667 CB 1.835 43 residues pruned to eliminate duplicates Z: 12 4.088 1.789 0.083 0.419 0.545 0.364 C 1.269 12 residues pruned to eliminate duplicates Z: 8 16.265 2.043 0.518 0.838 1.000 0.714 CA 1.481 8 residues pruned to eliminate duplicates Z: 9 14.030 2.175 0.244 0.861 0.875 0.750 CB 1.539 9 residues pruned to eliminate duplicates Z: 14 20.305 2.042 0.474 0.860 0.923 0.769 CA 1.490 14 residues pruned to eliminate duplicates Z: 13 26.616 2.292 0.525 0.827 1.000 0.667 CB 1.656 13 residues pruned to eliminate duplicates Z: 43 39.462 2.264 0.492 0.637 0.905 0.595 CB 1.753 45 residues pruned to eliminate duplicates Z: 7 6.911 1.966 0.053 0.705 0.833 0.333 CB 1.357 7 residues pruned to eliminate duplicates Z: 22 23.093 2.105 0.263 0.794 0.905 0.762 CA 1.619 22 residues pruned to eliminate duplicates Z: 9 13.830 2.128 0.239 0.902 1.000 0.875 CB 1.323 9 residues pruned to eliminate duplicates Z: 13 13.826 2.057 0.458 0.614 0.833 0.417 CB 1.433 13 residues pruned to eliminate duplicates Z: 59 39.278 2.138 0.377 0.667 0.948 0.603 CB 1.584 59 residues pruned to eliminate duplicates Z: 6 5.541 1.474 0.183 0.854 1.000 0.600 C 1.049 6 residues pruned to eliminate duplicates Z: 8 8.265 1.957 -0.122 0.793 1.000 0.714 CA 1.406 Z: 10 12.028 2.027 0.316 0.785 0.778 0.444 CA 1.505 10 residues pruned to eliminate duplicates Z: 74 40.516 2.135 0.427 0.636 0.904 0.685 CB 1.515 74 residues pruned to eliminate duplicates Z: 15 14.707 1.921 0.471 0.709 0.786 0.643 CB 1.464 15 residues pruned to eliminate duplicates Z: 44 53.012 2.443 0.714 0.598 0.930 0.674 CB 1.890 44 residues pruned to eliminate duplicates Z: 22 18.656 1.889 0.416 0.785 0.810 0.667 CA 1.462 22 residues pruned to eliminate duplicates Z: 20 30.180 2.087 0.497 0.873 1.000 0.684 CA 1.615 20 residues pruned to eliminate duplicates Z: 7 13.198 1.994 0.711 0.672 0.833 0.667 CB 1.616 7 residues pruned to eliminate duplicates Z: 19 22.144 2.069 0.485 0.618 1.000 0.778 CB 1.519 19 residues pruned to eliminate duplicates Z: 8 11.592 1.841 0.663 0.724 0.857 0.571 CB 1.363 8 residues pruned to eliminate duplicates Z: 45 51.905 2.444 0.664 0.596 0.977 0.727 CB 1.795 45 residues pruned to eliminate duplicates Z: 8 7.389 1.916 0.294 0.687 0.714 0.714 CB 1.329 8 residues pruned to eliminate duplicates Z: 19 30.484 2.134 0.390 0.884 1.000 0.833 C 1.751 19 residues pruned to eliminate duplicates Z: 13 23.023 2.215 0.757 0.553 0.917 0.750 CB 1.770 13 residues pruned to eliminate duplicates Z: 23 17.179 2.060 0.185 0.491 0.909 0.591 CA 1.665 23 residues pruned to eliminate duplicates Z: 10 13.820 1.990 0.432 0.842 1.000 0.778 CB 1.204 10 residues pruned to eliminate duplicates Z: 103 62.395 2.207 0.533 0.654 0.951 0.588 CB 1.663 84 residues pruned to eliminate duplicates Z: 11 8.418 1.492 0.231 0.800 1.000 0.800 CB 1.115 11 residues pruned to eliminate duplicates Z: 8 5.774 1.554 0.169 0.817 0.857 0.571 N 1.064 8 residues pruned to eliminate duplicates Z: 6 5.218 1.797 -0.193 0.834 1.000 0.800 CB 1.206 Z: 7 5.436 1.529 0.514 0.428 1.000 0.500 CB 1.033 Z: 75 39.641 2.130 0.453 0.605 0.892 0.662 CB 1.511 62 residues pruned to eliminate duplicates Z: 24 25.204 2.044 0.348 0.788 0.913 0.435 CA 1.621 24 residues pruned to eliminate duplicates Z: 45 29.560 2.039 0.344 0.646 0.932 0.727 CB 1.522 45 residues pruned to eliminate duplicates Z: 21 17.932 1.988 0.605 0.447 0.950 0.700 CB 1.397 21 residues pruned to eliminate duplicates Z: 33 37.696 2.437 0.515 0.547 0.938 0.719 CB 1.839 33 residues pruned to eliminate duplicates Z: 19 25.763 2.134 0.370 0.872 0.944 0.722 CA 1.603 19 residues pruned to eliminate duplicates Z: 6 9.235 1.693 0.637 0.767 1.000 0.800 CA 1.176 6 residues pruned to eliminate duplicates Z: 18 22.331 2.326 0.754 0.361 0.941 0.647 CB 1.637 66 residues pruned to eliminate duplicates Z: 59 43.904 2.166 0.561 0.643 0.931 0.534 CB 1.602 59 residues pruned to eliminate duplicates Z: 14 22.796 2.081 0.748 0.806 0.846 0.462 C 1.572 14 residues pruned to eliminate duplicates Z: 45 50.126 2.402 0.790 0.573 0.932 0.750 CB 1.758 45 residues pruned to eliminate duplicates Z: 68 39.021 2.165 0.350 0.614 0.925 0.597 CB 1.583 68 residues pruned to eliminate duplicates Z: 6 6.102 1.793 -0.022 0.795 1.000 0.600 CB 1.202 Z: 34 45.351 2.391 0.692 0.591 1.000 0.758 CB 1.789 34 residues pruned to eliminate duplicates Z: 18 20.070 2.151 0.172 0.842 0.882 0.765 CA 1.631 18 residues pruned to eliminate duplicates Z: 8 11.914 1.965 0.415 0.713 1.000 0.429 CA 1.335 8 residues pruned to eliminate duplicates Z: 10 11.269 1.958 0.171 0.757 1.000 0.667 CA 1.303 10 residues pruned to eliminate duplicates Z: 45 49.979 2.475 0.576 0.572 0.955 0.727 CB 1.886 45 residues pruned to eliminate duplicates Z: 53 41.600 2.214 0.473 0.651 0.942 0.538 CB 1.631 53 residues pruned to eliminate duplicates Z: 12 11.584 2.018 0.560 0.335 0.909 0.364 CB 1.462 Z: 12 14.477 2.076 0.288 0.697 0.909 0.545 CB 1.500 12 residues pruned to eliminate duplicates Z: 29 40.390 2.439 0.768 0.553 0.929 0.714 CB 1.810 29 residues pruned to eliminate duplicates Z: 7 8.210 1.833 -0.107 0.878 1.000 1.000 CA 1.487 6 residues pruned to eliminate duplicates Z: 45 36.851 2.158 0.458 0.697 0.886 0.659 CB 1.664 45 residues pruned to eliminate duplicates Z: 17 15.434 1.891 0.598 0.573 0.875 0.500 CA 1.361 Z: 12 12.836 1.943 0.515 0.571 0.818 0.636 CB 1.500 12 residues pruned to eliminate duplicates Z: 24 21.802 2.043 0.135 0.812 0.913 0.609 CA 1.637 24 residues pruned to eliminate duplicates Z: 29 17.831 1.982 0.409 0.573 0.857 0.643 CB 1.312 29 residues pruned to eliminate duplicates Z: 10 15.725 2.164 0.161 0.876 1.000 0.889 CB 1.517 10 residues pruned to eliminate duplicates Z: 6 7.597 1.638 0.584 0.848 0.800 0.800 N 1.214 Z: 33 23.415 1.984 0.342 0.607 0.938 0.531 CB 1.498 33 residues pruned to eliminate duplicates 6 1.891 1.305 0.353 0.490 0.800 0.600 CB 0.605 ? Z: 9 3.771 1.405 0.111 0.732 0.750 0.250 N 0.924 9 residues pruned to eliminate duplicates Z: 7 4.875 1.642 -0.061 0.705 1.000 0.667 N 1.071 Z: 14 10.558 1.963 0.365 0.583 0.846 0.538 CB 1.193 14 residues pruned to eliminate duplicates Z: 13 13.627 1.932 0.440 0.785 0.917 0.667 CB 1.201 13 residues pruned to eliminate duplicates Z: 12 16.672 2.091 0.041 0.901 1.000 0.818 CB 1.649 12 residues pruned to eliminate duplicates Z: 18 25.075 2.022 0.576 0.871 0.941 0.647 CA 1.479 18 residues pruned to eliminate duplicates Z: 8 24.203 2.200 0.866 0.837 0.857 0.571 CA 1.945 16 residues pruned to eliminate duplicates Z: 10 10.694 1.970 0.411 0.577 0.889 0.778 CB 1.340 10 residues pruned to eliminate duplicates Z: 19 11.187 2.009 0.413 0.344 0.833 0.444 CB 1.321 19 residues pruned to eliminate duplicates Z: 32 44.213 2.502 0.608 0.576 0.968 0.806 CB 1.895 32 residues pruned to eliminate duplicates Z: 13 25.543 2.108 0.579 0.891 1.000 0.833 C 1.592 13 residues pruned to eliminate duplicates Z: 9 14.580 2.131 0.197 0.895 1.000 1.000 CB 1.448 9 residues pruned to eliminate duplicates Z: 8 4.222 1.455 0.833 0.318 0.857 0.571 C 0.854 Z: 22 16.798 1.997 0.474 0.452 0.952 0.714 CB 1.374 22 residues pruned to eliminate duplicates Z: 29 36.564 2.275 0.647 0.591 0.929 0.500 CB 1.820 36 residues pruned to eliminate duplicates Z: 11 8.375 1.928 0.603 0.233 0.800 0.300 CA 1.461 11 residues pruned to eliminate duplicates Z: 56 41.625 2.194 0.557 0.541 0.909 0.509 CB 1.736 56 residues pruned to eliminate duplicates Z: 17 16.380 1.932 0.435 0.572 1.000 0.625 CB 1.378 17 residues pruned to eliminate duplicates Z: 72 47.142 2.188 0.441 0.677 0.930 0.704 CB 1.621 72 residues pruned to eliminate duplicates Z: 10 10.213 2.158 0.606 0.248 0.889 0.556 CB 1.478 Z: 60 39.020 2.176 0.345 0.631 0.949 0.644 CB 1.617 60 residues pruned to eliminate duplicates Z: 39 24.821 1.997 0.374 0.601 0.947 0.579 CB 1.407 39 residues pruned to eliminate duplicates Z: 17 13.878 2.029 0.172 0.551 0.875 0.500 CB 1.587 17 residues pruned to eliminate duplicates Z: 17 31.945 2.236 0.455 0.889 1.000 0.812 CA 1.768 17 residues pruned to eliminate duplicates Z: 25 27.279 1.945 0.521 0.847 0.917 0.500 CB 1.524 25 residues pruned to eliminate duplicates Z: 7 3.517 1.744 -0.039 0.508 1.000 0.500 CB 0.850 Z: 18 13.059 1.902 0.252 0.492 0.941 0.706 CA 1.425 7 residues pruned to eliminate duplicates Z: 19 19.884 2.014 0.411 0.636 0.944 0.667 C 1.539 19 residues pruned to eliminate duplicates Z: 46 36.277 2.354 0.473 0.432 0.889 0.556 CB 1.883 31 residues pruned to eliminate duplicates Z: 17 20.792 2.194 0.528 0.586 0.938 0.750 CB 1.523 27 residues pruned to eliminate duplicates Z: 108 60.253 2.179 0.545 0.627 0.944 0.570 CB 1.626 123 residues pruned to eliminate duplicates Z: 7 6.109 1.907 0.185 0.744 1.000 0.333 CB 0.887 7 residues pruned to eliminate duplicates Z: 23 20.195 1.992 0.742 0.434 0.864 0.682 CB 1.538 23 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 27 22.825 2.023 0.321 0.661 1.000 0.615 CB 1.443 27 residues pruned to eliminate duplicates Z: 29 34.034 2.273 0.560 0.601 0.893 0.607 CB 1.845 29 residues pruned to eliminate duplicates Z: 53 42.156 2.209 0.565 0.631 0.942 0.558 CB 1.587 53 residues pruned to eliminate duplicates Z: 110 61.824 2.189 0.545 0.656 0.954 0.670 CB 1.588 111 residues pruned to eliminate duplicates Z: 9 10.940 1.959 0.045 0.868 0.875 0.750 CB 1.578 9 residues pruned to eliminate duplicates Z: 15 16.468 2.038 0.230 0.624 1.000 0.500 CA 1.562 15 residues pruned to eliminate duplicates Z: 25 21.975 2.093 0.343 0.675 0.917 0.500 CB 1.481 25 residues pruned to eliminate duplicates Z: 14 15.373 2.003 0.289 0.606 1.000 0.615 CB 1.493 14 residues pruned to eliminate duplicates Z: 29 17.992 1.938 0.414 0.573 0.821 0.536 CB 1.408 29 residues pruned to eliminate duplicates Z: 57 41.843 2.206 0.515 0.584 0.946 0.625 CB 1.631 57 residues pruned to eliminate duplicates Z: 54 39.173 2.134 0.418 0.695 0.943 0.547 CB 1.577 54 residues pruned to eliminate duplicates Z: 51 36.927 2.203 0.423 0.641 0.880 0.660 CB 1.659 51 residues pruned to eliminate duplicates Z: 84 46.430 2.149 0.415 0.671 0.940 0.651 CB 1.522 84 residues pruned to eliminate duplicates Z: 56 37.640 2.175 0.379 0.616 0.945 0.691 CB 1.603 56 residues pruned to eliminate duplicates Z: 91 49.133 2.176 0.467 0.646 0.889 0.611 CB 1.593 91 residues pruned to eliminate duplicates Z: 84 47.594 2.138 0.440 0.662 0.940 0.614 CB 1.553 84 residues pruned to eliminate duplicates Z: 48 40.127 2.164 0.512 0.659 0.957 0.638 CB 1.612 48 residues pruned to eliminate duplicates Z: 26 21.249 2.037 0.296 0.645 0.920 0.560 CB 1.528 26 residues pruned to eliminate duplicates Z: 53 41.916 2.161 0.585 0.602 0.942 0.615 CB 1.635 53 residues pruned to eliminate duplicates Z: 27 20.643 2.026 0.289 0.642 0.962 0.654 CB 1.411 27 residues pruned to eliminate duplicates Z: 19 13.587 2.051 0.120 0.668 0.944 0.722 CB 1.264 19 residues pruned to eliminate duplicates Z: 134 64.672 2.194 0.488 0.627 0.947 0.594 CB 1.608 134 residues pruned to eliminate duplicates Z: 106 55.277 2.197 0.393 0.658 0.933 0.686 CB 1.630 106 residues pruned to eliminate duplicates Z: 114 54.932 2.195 0.390 0.621 0.947 0.655 CB 1.597 109 residues pruned to eliminate duplicates Z: 22 26.871 2.097 0.373 0.772 1.000 0.619 CB 1.601 22 residues pruned to eliminate duplicates Z: 55 41.584 2.217 0.359 0.661 0.963 0.574 CB 1.680 55 residues pruned to eliminate duplicates Z: 83 44.520 2.152 0.420 0.647 0.915 0.659 CB 1.534 83 residues pruned to eliminate duplicates Z: 58 38.577 2.177 0.416 0.624 0.930 0.614 CB 1.586 58 residues pruned to eliminate duplicates Z: 82 46.853 2.163 0.458 0.669 0.926 0.728 CB 1.525 82 residues pruned to eliminate duplicates Z: 74 48.910 2.177 0.514 0.649 0.945 0.644 CB 1.599 74 residues pruned to eliminate duplicates Z: 84 46.914 2.147 0.426 0.658 0.952 0.675 CB 1.527 84 residues pruned to eliminate duplicates Z: 19 17.570 2.080 0.301 0.697 0.889 0.667 CA 1.439 19 residues pruned to eliminate duplicates Z: 78 51.870 2.234 0.506 0.674 0.922 0.636 CB 1.624 78 residues pruned to eliminate duplicates Z: 34 22.282 2.013 0.314 0.664 0.848 0.606 CB 1.485 34 residues pruned to eliminate duplicates Z: 109 59.260 2.198 0.513 0.627 0.935 0.611 CB 1.627 109 residues pruned to eliminate duplicates Z: 30 26.596 2.120 0.353 0.698 0.897 0.621 CB 1.604 30 residues pruned to eliminate duplicates Z: 75 47.481 2.162 0.514 0.656 0.919 0.635 CB 1.587 75 residues pruned to eliminate duplicates Z: 28 35.721 2.193 0.498 0.759 1.000 0.556 CA 1.662 28 residues pruned to eliminate duplicates Z: 29 28.274 2.093 0.345 0.711 1.000 0.786 CB 1.568 29 residues pruned to eliminate duplicates Z: 60 41.420 2.131 0.445 0.666 0.949 0.661 CB 1.582 60 residues pruned to eliminate duplicates Z: 107 59.682 2.213 0.504 0.657 0.934 0.698 CB 1.612 107 residues pruned to eliminate duplicates Z: 80 47.644 2.160 0.549 0.652 0.899 0.671 CB 1.547 80 residues pruned to eliminate duplicates Z: 28 27.013 2.155 0.425 0.717 0.852 0.630 CA 1.633 28 residues pruned to eliminate duplicates Z: 79 49.729 2.209 0.440 0.669 0.949 0.628 CB 1.596 79 residues pruned to eliminate duplicates Z: 76 46.203 2.174 0.403 0.669 0.973 0.653 CB 1.537 76 residues pruned to eliminate duplicates Z: 59 40.970 2.163 0.444 0.650 0.914 0.655 CB 1.639 59 residues pruned to eliminate duplicates Z: 75 57.181 2.222 0.526 0.716 0.959 0.689 CB 1.679 75 residues pruned to eliminate duplicates Z: 88 47.110 2.115 0.497 0.627 0.920 0.632 CB 1.540 88 residues pruned to eliminate duplicates Z: 60 41.519 2.161 0.476 0.633 0.932 0.576 CB 1.604 60 residues pruned to eliminate duplicates Z: 83 45.626 2.163 0.371 0.660 0.927 0.683 CB 1.581 83 residues pruned to eliminate duplicates Z: 58 42.312 2.196 0.408 0.645 0.947 0.667 CB 1.670 58 residues pruned to eliminate duplicates Z: 54 37.448 2.222 0.446 0.653 0.830 0.604 CB 1.672 54 residues pruned to eliminate duplicates Z: 59 39.375 2.158 0.400 0.644 0.931 0.586 CB 1.607 59 residues pruned to eliminate duplicates Z: 105 55.445 2.188 0.437 0.659 0.933 0.625 CB 1.599 105 residues pruned to eliminate duplicates Z: 58 43.069 2.181 0.483 0.656 0.947 0.667 CB 1.610 58 residues pruned to eliminate duplicates Z: 72 41.659 2.131 0.462 0.595 0.915 0.662 CB 1.582 72 residues pruned to eliminate duplicates Z: 39 24.913 2.002 0.473 0.531 0.921 0.605 CB 1.444 39 residues pruned to eliminate duplicates Z: 25 20.043 2.147 0.320 0.435 0.958 0.500 CB 1.611 25 residues pruned to eliminate duplicates Z: 32 24.594 2.127 0.493 0.556 0.935 0.581 CB 1.408 32 residues pruned to eliminate duplicates Z: 32 27.076 2.129 0.379 0.589 0.968 0.645 CB 1.572 32 residues pruned to eliminate duplicates Z: 106 58.339 2.191 0.521 0.652 0.924 0.695 CB 1.605 106 residues pruned to eliminate duplicates Z: 31 24.078 2.119 0.311 0.579 0.933 0.600 CB 1.571 31 residues pruned to eliminate duplicates Z: 105 57.697 2.207 0.470 0.663 0.913 0.702 CB 1.641 105 residues pruned to eliminate duplicates Z: 56 35.557 2.213 0.349 0.609 0.891 0.545 CB 1.624 56 residues pruned to eliminate duplicates Z: 76 42.075 2.098 0.426 0.616 0.947 0.613 CB 1.537 75 residues pruned to eliminate duplicates Z: 6 5.675 1.602 1.023 0.369 0.800 0.400 C 1.126 Z: 6 7.315 1.926 0.712 0.299 1.000 0.400 CA 1.242 5 residues pruned to eliminate duplicates Z: 11 11.479 2.064 0.118 0.696 0.900 0.800 CB 1.461 4 residues pruned to eliminate duplicates Z: 10 8.299 1.817 0.297 0.644 0.889 0.889 CB 1.155 24 residues pruned to eliminate duplicates Z: 59 36.683 2.168 0.330 0.644 0.914 0.672 CB 1.598 59 residues pruned to eliminate duplicates Z: 34 22.822 2.068 0.441 0.518 0.848 0.515 CB 1.544 34 residues pruned to eliminate duplicates Z: 106 52.687 2.174 0.429 0.630 0.914 0.629 CB 1.601 106 residues pruned to eliminate duplicates Z: 23 18.673 2.045 0.317 0.555 0.955 0.727 CB 1.467 23 residues pruned to eliminate duplicates Z: 31 26.873 2.160 0.480 0.571 0.900 0.633 CB 1.592 31 residues pruned to eliminate duplicates Z: 56 32.760 2.077 0.457 0.602 0.873 0.636 CB 1.517 56 residues pruned to eliminate duplicates Z: 17 13.947 2.055 0.327 0.581 0.938 0.688 CB 1.262 17 residues pruned to eliminate duplicates Z: 50 31.576 2.080 0.495 0.566 0.918 0.653 CB 1.481 50 residues pruned to eliminate duplicates Z: 98 48.963 2.137 0.446 0.530 0.928 0.649 CB 1.685 104 residues pruned to eliminate duplicates Z: 10 11.945 1.937 0.369 0.673 1.000 0.778 CB 1.279 10 residues pruned to eliminate duplicates Z: 20 15.310 2.005 0.457 0.418 0.947 0.632 CB 1.382 20 residues pruned to eliminate duplicates Z: 14 16.055 2.139 0.547 0.453 1.000 0.692 CB 1.412 14 residues pruned to eliminate duplicates Z: 20 19.634 2.054 0.545 0.499 1.000 0.737 CB 1.421 20 residues pruned to eliminate duplicates Z: 19 15.076 1.916 0.608 0.452 0.889 0.722 CB 1.363 19 residues pruned to eliminate duplicates Z: 19 18.004 1.935 0.638 0.447 1.000 0.611 CB 1.414 19 residues pruned to eliminate duplicates Z: 18 15.067 1.986 0.637 0.464 0.824 0.647 CB 1.416 18 residues pruned to eliminate duplicates Z: 50 30.714 2.085 0.524 0.564 0.939 0.694 CB 1.383 50 residues pruned to eliminate duplicates Z: 17 17.967 2.037 0.538 0.524 1.000 0.688 CB 1.400 17 residues pruned to eliminate duplicates Z: 18 19.183 1.962 0.684 0.485 1.000 0.706 CB 1.430 18 residues pruned to eliminate duplicates Z: 23 15.625 1.948 0.474 0.429 0.955 0.591 CB 1.308 23 residues pruned to eliminate duplicates Z: 16 18.211 2.110 0.594 0.491 0.933 0.667 CB 1.511 16 residues pruned to eliminate duplicates Z: 23 18.536 1.989 0.569 0.465 1.000 0.636 CB 1.313 23 residues pruned to eliminate duplicates Z: 22 17.476 2.018 0.601 0.438 0.952 0.667 CB 1.321 22 residues pruned to eliminate duplicates Z: 23 17.953 1.978 0.504 0.433 1.000 0.636 CB 1.380 23 residues pruned to eliminate duplicates Z: 64 33.381 2.096 0.414 0.461 0.873 0.571 CB 1.691 64 residues pruned to eliminate duplicates Z: 45 28.065 1.988 0.519 0.534 0.977 0.682 CB 1.386 45 residues pruned to eliminate duplicates Z: 24 17.251 1.910 0.607 0.402 0.957 0.565 CB 1.359 24 residues pruned to eliminate duplicates Z: 97 50.213 2.254 0.476 0.563 0.906 0.698 CB 1.598 97 residues pruned to eliminate duplicates Z: 14 15.584 2.160 0.099 0.717 0.923 0.615 CB 1.621 14 residues pruned to eliminate duplicates Z: 69 52.666 2.383 0.504 0.547 0.897 0.603 CB 1.897 44 residues pruned to eliminate duplicates Z: 13 27.529 2.161 0.489 0.894 1.000 1.000 CA 1.771 13 residues pruned to eliminate duplicates Z: 96 53.032 2.244 0.487 0.535 0.926 0.716 CB 1.700 95 residues pruned to eliminate duplicates Z: 13 23.711 2.155 0.256 0.902 1.000 0.917 CB 1.804 13 residues pruned to eliminate duplicates Z: 68 46.243 2.266 0.607 0.543 0.910 0.731 CB 1.633 68 residues pruned to eliminate duplicates Z: 35 27.945 2.073 0.547 0.566 0.941 0.706 CB 1.488 35 residues pruned to eliminate duplicates Z: 45 47.735 2.451 0.532 0.585 0.955 0.705 CB 1.851 45 residues pruned to eliminate duplicates Z: 44 54.242 2.477 0.661 0.605 0.977 0.721 CB 1.863 44 residues pruned to eliminate duplicates Z: 72 53.216 2.309 0.525 0.546 0.930 0.648 CB 1.844 71 residues pruned to eliminate duplicates Z: 13 25.919 2.153 0.551 0.876 1.000 0.833 CB 1.628 13 residues pruned to eliminate duplicates Z: 44 50.191 2.465 0.625 0.576 0.977 0.767 CB 1.819 44 residues pruned to eliminate duplicates Z: 77 48.843 2.252 0.536 0.516 0.947 0.684 CB 1.682 77 residues pruned to eliminate duplicates Z: 88 50.641 2.245 0.543 0.481 0.931 0.632 CB 1.716 88 residues pruned to eliminate duplicates Z: 67 50.673 2.288 0.615 0.548 0.955 0.727 CB 1.687 67 residues pruned to eliminate duplicates Z: 46 51.446 2.442 0.616 0.578 0.956 0.756 CB 1.885 46 residues pruned to eliminate duplicates Z: 70 55.312 2.330 0.599 0.562 0.913 0.652 CB 1.843 70 residues pruned to eliminate duplicates Z: 10 11.663 1.793 0.534 0.607 0.889 0.667 CB 1.437 Z: 9 4.985 1.534 0.000 0.596 0.875 0.375 N 1.198 9 residues pruned to eliminate duplicates Z: 48 33.881 2.121 0.550 0.495 0.957 0.638 CB 1.578 58 residues pruned to eliminate duplicates Z: 28 30.218 2.191 0.464 0.571 1.000 0.556 CB 1.693 28 residues pruned to eliminate duplicates Z: 9 10.934 2.081 0.221 0.472 1.000 0.625 C 1.564 9 residues pruned to eliminate duplicates Z: 12 12.568 2.099 0.098 0.461 1.000 0.364 CA 1.711 12 residues pruned to eliminate duplicates Z: 48 33.464 2.162 0.522 0.507 0.851 0.617 CB 1.732 48 residues pruned to eliminate duplicates Z: 58 39.340 2.164 0.511 0.585 0.912 0.667 CB 1.611 58 residues pruned to eliminate duplicates Z: 21 10.925 1.881 0.286 0.301 0.900 0.350 CB 1.401 12 residues pruned to eliminate duplicates Z: 6 3.798 1.779 0.247 0.468 0.800 0.200 CB 0.990 6 residues pruned to eliminate duplicates Z: 126 55.611 2.182 0.431 0.581 0.904 0.560 CB 1.630 126 residues pruned to eliminate duplicates Z: 122 57.474 2.178 0.456 0.603 0.926 0.620 CB 1.614 122 residues pruned to eliminate duplicates Z: 76 52.846 2.219 0.521 0.683 0.920 0.640 CB 1.662 76 residues pruned to eliminate duplicates Z: 23 39.690 2.315 0.803 0.678 0.909 0.636 C 1.893 23 residues pruned to eliminate duplicates Z: 50 43.811 2.227 0.599 0.662 0.898 0.531 CB 1.685 50 residues pruned to eliminate duplicates Z: 49 45.740 2.220 0.701 0.660 0.917 0.688 CB 1.644 49 residues pruned to eliminate duplicates Z: 47 46.095 2.270 0.604 0.689 0.913 0.674 CB 1.719 47 residues pruned to eliminate duplicates Z: 41 37.443 2.224 0.386 0.626 0.975 0.650 CB 1.749 41 residues pruned to eliminate duplicates Z: 47 41.997 2.193 0.510 0.687 0.935 0.587 CB 1.685 47 residues pruned to eliminate duplicates Z: 75 53.184 2.229 0.604 0.600 0.946 0.649 CB 1.661 72 residues pruned to eliminate duplicates Z: 17 40.675 2.332 0.662 0.885 1.000 0.750 CA 1.894 17 residues pruned to eliminate duplicates Z: 25 35.467 2.272 0.882 0.615 0.833 0.708 CA 1.822 25 residues pruned to eliminate duplicates Z: 27 34.031 2.233 0.736 0.615 0.885 0.538 CB 1.745 27 residues pruned to eliminate duplicates Z: 48 42.489 2.199 0.521 0.688 0.936 0.553 CB 1.666 48 residues pruned to eliminate duplicates Z: 49 45.881 2.269 0.597 0.663 0.938 0.625 CB 1.675 49 residues pruned to eliminate duplicates Z: 29 34.693 2.174 0.708 0.617 0.893 0.607 C 1.771 29 residues pruned to eliminate duplicates Z: 105 50.107 2.146 0.563 0.534 0.904 0.644 CB 1.567 105 residues pruned to eliminate duplicates Z: 51 43.306 2.211 0.593 0.636 0.920 0.580 CB 1.664 51 residues pruned to eliminate duplicates Z: 79 43.801 2.167 0.487 0.611 0.897 0.615 CB 1.544 79 residues pruned to eliminate duplicates Z: 51 36.286 2.154 0.469 0.620 0.900 0.580 CB 1.609 51 residues pruned to eliminate duplicates Z: 21 32.630 2.368 0.716 0.685 0.800 0.600 C 1.893 21 residues pruned to eliminate duplicates Z: 54 53.129 2.387 0.695 0.588 0.925 0.679 CB 1.793 54 residues pruned to eliminate duplicates Z: 45 48.702 2.464 0.531 0.574 0.977 0.682 CB 1.853 45 residues pruned to eliminate duplicates Z: 69 51.230 2.298 0.678 0.527 0.941 0.721 CB 1.666 69 residues pruned to eliminate duplicates Z: 145 68.639 2.227 0.527 0.584 0.924 0.639 CB 1.680 145 residues pruned to eliminate duplicates Z: 28 43.311 2.600 0.596 0.560 0.963 0.741 CB 1.967 Z: 14 19.828 2.285 -0.023 0.749 1.000 0.923 CA 1.974 14 residues pruned to eliminate duplicates Z: 33 43.287 2.509 0.792 0.548 0.875 0.688 CB 1.856 34 residues pruned to eliminate duplicates Z: 44 53.871 2.434 0.732 0.602 0.977 0.698 CB 1.809 71 residues pruned to eliminate duplicates Z: 71 56.738 2.361 0.603 0.556 0.900 0.614 CB 1.886 71 residues pruned to eliminate duplicates Z: 49 48.716 2.411 0.699 0.592 0.875 0.688 CB 1.797 49 residues pruned to eliminate duplicates Z: 42 60.791 2.515 0.833 0.627 0.976 0.756 CB 1.873 42 residues pruned to eliminate duplicates Z: 58 43.923 2.336 0.473 0.483 0.930 0.596 CB 1.850 58 residues pruned to eliminate duplicates Z: 47 52.993 2.444 0.703 0.588 0.935 0.674 CB 1.846 47 residues pruned to eliminate duplicates Z: 46 52.589 2.462 0.699 0.615 0.911 0.711 CB 1.845 46 residues pruned to eliminate duplicates Z: 45 46.931 2.439 0.583 0.564 0.932 0.682 CB 1.849 45 residues pruned to eliminate duplicates Z: 71 52.759 2.271 0.685 0.556 0.957 0.700 CB 1.631 71 residues pruned to eliminate duplicates Z: 71 52.002 2.319 0.527 0.529 0.929 0.600 CB 1.837 71 residues pruned to eliminate duplicates Z: 69 52.531 2.293 0.694 0.541 0.971 0.721 CB 1.622 69 residues pruned to eliminate duplicates Z: 27 49.845 2.621 0.848 0.566 0.962 0.769 CB 1.968 Z: 71 58.310 2.373 0.616 0.554 0.914 0.586 CB 1.886 102 residues pruned to eliminate duplicates Z: 7 5.585 1.977 0.705 0.299 0.667 0.500 CB 1.270 7 residues pruned to eliminate duplicates Z: 71 54.264 2.330 0.607 0.544 0.871 0.557 CB 1.904 71 residues pruned to eliminate duplicates Z: 48 55.425 2.452 0.729 0.593 0.936 0.638 CB 1.864 48 residues pruned to eliminate duplicates Z: 60 47.413 2.349 0.549 0.516 0.864 0.542 CB 1.932 60 residues pruned to eliminate duplicates Z: 14 15.678 2.119 0.447 0.546 0.769 0.308 CB 1.762 14 residues pruned to eliminate duplicates Z: 31 25.081 2.126 0.373 0.461 0.900 0.400 CA 1.813 31 residues pruned to eliminate duplicates Z: 13 13.533 1.984 0.601 0.472 0.833 0.333 CB 1.518 13 residues pruned to eliminate duplicates Z: 22 12.614 2.057 0.367 0.383 0.714 0.429 CB 1.553 22 residues pruned to eliminate duplicates Z: 31 23.017 2.130 0.531 0.456 0.800 0.433 CA 1.685 31 residues pruned to eliminate duplicates Z: 6 8.629 1.863 0.415 0.856 0.800 0.400 N 1.350 6 residues pruned to eliminate duplicates Z: 14 11.046 1.988 0.451 0.394 0.692 0.385 N 1.716 14 residues pruned to eliminate duplicates Z: 31 21.320 2.073 0.401 0.456 0.800 0.500 CA 1.751 31 residues pruned to eliminate duplicates Z: 25 16.497 2.243 0.203 0.394 0.750 0.542 CA 1.861 25 residues pruned to eliminate duplicates Z: 72 58.071 2.340 0.662 0.553 0.901 0.620 CB 1.866 71 residues pruned to eliminate duplicates Z: 7 2.247 1.380 0.102 0.463 0.833 0.667 CA 0.752 7 residues pruned to eliminate duplicates Z: 25 19.673 2.045 0.181 0.560 0.958 0.625 CA 1.637 25 residues pruned to eliminate duplicates Z: 9 10.055 2.159 0.330 0.519 0.750 0.375 CA 1.620 9 residues pruned to eliminate duplicates Z: 24 20.195 2.139 0.266 0.533 0.870 0.478 CA 1.730 25 residues pruned to eliminate duplicates Z: 9 21.730 2.132 0.631 0.873 0.875 0.625 CA 1.840 9 residues pruned to eliminate duplicates Z: 8 19.784 2.210 0.797 0.840 0.714 0.429 C 1.968 8 residues pruned to eliminate duplicates Z: 32 28.223 2.085 0.365 0.571 0.935 0.710 CB 1.776 32 residues pruned to eliminate duplicates Z: 10 21.112 1.888 0.946 0.804 0.889 0.667 CA 1.652 10 residues pruned to eliminate duplicates Z: 8 23.540 2.088 0.910 0.885 0.857 0.429 C 1.878 8 residues pruned to eliminate duplicates Z: 9 26.493 2.078 0.862 0.884 1.000 0.500 CA 1.748 9 residues pruned to eliminate duplicates Z: 32 25.865 2.127 0.402 0.500 0.871 0.581 CB 1.788 32 residues pruned to eliminate duplicates 205 residues left after pruning, divided into chains as follows: A: 154 B: 51 CC for partial structure against native data = 33.11 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 3 used as input for final density modification = 0.299, Contrast = 0.391, Connect. = 0.770 for dens.mod. cycle 1 = 0.300, Contrast = 0.433, Connect. = 0.776 for dens.mod. cycle 2 = 0.300, Contrast = 0.536, Connect. = 0.819 for dens.mod. cycle 3 = 0.300, Contrast = 0.534, Connect. = 0.817 for dens.mod. cycle 4 = 0.300, Contrast = 0.542, Connect. = 0.817 for dens.mod. cycle 5 = 0.300, Contrast = 0.544, Connect. = 0.816 for dens.mod. cycle 6 = 0.300, Contrast = 0.549, Connect. = 0.817 for dens.mod. cycle 7 = 0.300, Contrast = 0.551, Connect. = 0.817 for dens.mod. cycle 8 = 0.300, Contrast = 0.556, Connect. = 0.818 for dens.mod. cycle 9 = 0.300, Contrast = 0.557, Connect. = 0.818 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 3.29 - 2.60 - 2.27 - 2.06 - 1.91 - 1.80 - 1.71 - 1.63 - 1.57 - 1.51 0.671 0.670 0.703 0.647 0.547 0.475 0.480 0.475 0.399 0.328 0.842 0.823 0.860 0.833 0.702 0.573 0.554 0.567 0.489 0.419 N 3224 3261 3205 3261 3244 3149 3189 3426 3057 3000 Estimated mean FOM = 0.542 Pseudo-free CC = 57.49 % Best trace (cycle 3 with CC 33.34%) was saved as ./2hdo-1.5-parrot-hancs/2hdo-1.5-parrot-hancs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.6 - Setup, data input and phasing 3.2 - FFTs and peak-searches 14.5 - Sphere of influence 0.3 - Rest of density modification 0.0 - Alpha-helix search 1215.8 - Tripeptide search 6788.4 - Chain tracing 0.0 - NCS analysis 13.3 - B-value refinement for trace 0.2 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 16:49:49 Total time: 8036.23 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 134.55 Used memory is bytes: 24856192