null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 15:01:59 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: ./2okf-1.6-parrot-hancs/2okf-1.6-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./2okf-1.6-parrot-hancs/2okf-1.6-parrot-hancs.ins Phases from ./2okf-1.6-parrot-hancs/2okf-1.6-parrot-hancs.phi Native data from ./2okf-1.6-parrot-hancs/2okf-1.6-parrot-hancs.hkl Listing output to ./2okf-1.6-parrot-hancs/2okf-1.6-parrot-hancs.lst Phases output to ./2okf-1.6-parrot-hancs/2okf-1.6-parrot-hancs.phs Poly-Ala trace output to ./2okf-1.6-parrot-hancs/2okf-1.6-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 31 Allowed origin shift code: 11 38581 Reflections read from file ./2okf-1.6-parrot-hancs/2okf-1.6-parrot-hancs.phi 38581 Reflections read from file ./2okf-1.6-parrot-hancs/2okf-1.6-parrot-hancs.hkl 38581 Unique data, highest resolution = 1.600 Angstroms Anisotropic scaling: intensities multiplied by 0.000075h^2 +0.000075k^2 -0.000049l^2 +0.000000kl +0.000000hl +0.000075hk 59 Reflections with d > 1.800 and 0 in range 1.800 > d > 1.600 added Density sharpening factor set to 1.35 Fourier grid = 128 x 128 x 46 0.000 <= z <= 0.333 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.636 ** -f missing ?? ** = 0.300, Contrast = 0.480, Connect. = 0.763 for dens.mod. cycle 1 = 0.300, Contrast = 0.577, Connect. = 0.782 for dens.mod. cycle 2 = 0.300, Contrast = 0.687, Connect. = 0.802 for dens.mod. cycle 3 = 0.300, Contrast = 0.713, Connect. = 0.808 for dens.mod. cycle 4 = 0.300, Contrast = 0.726, Connect. = 0.811 for dens.mod. cycle 5 = 0.300, Contrast = 0.733, Connect. = 0.814 for dens.mod. cycle 6 = 0.300, Contrast = 0.738, Connect. = 0.815 for dens.mod. cycle 7 = 0.300, Contrast = 0.742, Connect. = 0.817 for dens.mod. cycle 8 = 0.300, Contrast = 0.745, Connect. = 0.818 for dens.mod. cycle 9 = 0.300, Contrast = 0.747, Connect. = 0.818 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1412 peaks > 0.5 sigma used to seed fragment search Space for about 333 unique residues taking solvent into account 307 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 24 56.584 2.375 1.128 0.925 1.000 0.870 CB 1.638 B: 23 61.001 2.392 1.353 0.928 1.000 0.818 CB 1.619 C: 12 35.410 2.470 1.066 0.837 0.909 0.909 CB 1.722 D: 18 47.179 2.352 1.454 0.903 0.882 0.765 CB 1.602 18 residues pruned to eliminate duplicates E: 24 61.485 2.370 1.253 0.949 1.000 0.957 CB 1.657 23 residues pruned to eliminate duplicates F: 24 57.276 2.399 1.166 0.941 1.000 0.826 CB 1.595 24 residues pruned to eliminate duplicates G: 20 17.628 2.069 0.685 0.522 0.895 0.579 CB 1.269 H: 13 28.197 2.241 0.749 0.840 1.000 0.917 CB 1.550 I: 11 46.184 2.514 1.276 0.890 1.000 0.900 CB 1.837 12 residues pruned to eliminate duplicates J: 19 23.298 2.129 0.853 0.512 0.944 0.611 CB 1.457 K: 13 32.702 2.243 1.064 0.866 1.000 0.917 CB 1.493 14 residues pruned to eliminate duplicates L: 23 62.757 2.436 1.302 0.925 1.000 0.864 CB 1.675 24 residues pruned to eliminate duplicates M: 23 58.021 2.432 1.084 0.951 1.000 0.955 CB 1.682 23 residues pruned to eliminate duplicates N: 74 77.474 2.409 1.170 0.605 0.918 0.685 CB 1.711 35 residues pruned to eliminate duplicates O: 27 52.477 2.396 1.039 0.854 0.962 0.808 CB 1.619 26 residues pruned to eliminate duplicates P: 24 64.096 2.381 1.418 0.907 1.000 0.609 CB 1.650 24 residues pruned to eliminate duplicates Q: 24 54.101 2.343 1.042 0.911 1.000 0.783 CB 1.671 24 residues pruned to eliminate duplicates R: 12 40.094 2.385 1.075 0.907 1.000 1.000 CB 1.736 12 residues pruned to eliminate duplicates S: 25 55.559 2.341 0.993 0.917 1.000 0.792 CB 1.715 25 residues pruned to eliminate duplicates T: 23 58.513 2.453 1.055 0.942 1.000 0.955 CB 1.716 23 residues pruned to eliminate duplicates U: 72 68.544 2.326 0.962 0.599 0.944 0.634 CB 1.718 36 residues pruned to eliminate duplicates V: 22 57.751 2.418 1.293 0.924 0.952 0.762 CB 1.676 22 residues pruned to eliminate duplicates W: 22 45.781 2.444 0.751 0.913 1.000 0.952 CB 1.652 22 residues pruned to eliminate duplicates X: 38 48.471 2.319 0.799 0.638 0.973 0.676 CB 1.726 38 residues pruned to eliminate duplicates Y: 24 52.918 2.435 0.932 0.889 1.000 0.826 CB 1.688 24 residues pruned to eliminate duplicates Z: 24 66.946 2.414 1.372 0.903 1.000 0.826 CB 1.738 24 residues pruned to eliminate duplicates Z: 12 36.779 2.375 1.158 0.851 1.000 0.727 CB 1.601 12 residues pruned to eliminate duplicates Z: 12 31.198 2.399 0.883 0.871 1.000 0.818 CB 1.519 12 residues pruned to eliminate duplicates Z: 52 57.452 2.387 0.965 0.507 0.941 0.667 CB 1.811 52 residues pruned to eliminate duplicates Z: 10 12.103 1.982 0.848 0.378 0.889 0.444 CB 1.411 10 residues pruned to eliminate duplicates Z: 12 38.436 2.455 1.023 0.847 1.000 0.909 CB 1.733 12 residues pruned to eliminate duplicates Z: 40 44.013 2.318 1.052 0.520 0.872 0.590 CB 1.667 40 residues pruned to eliminate duplicates Z: 24 62.046 2.350 1.283 0.952 1.000 0.783 CB 1.660 24 residues pruned to eliminate duplicates Z: 11 17.903 2.018 1.001 0.434 1.000 0.700 CA 1.501 11 residues pruned to eliminate duplicates Z: 24 47.847 2.397 0.992 0.889 0.957 0.826 CB 1.573 24 residues pruned to eliminate duplicates Z: 26 49.583 2.278 1.104 0.853 1.000 0.760 CB 1.529 25 residues pruned to eliminate duplicates Z: 15 28.711 2.102 0.838 0.911 1.000 0.786 CB 1.407 Z: 23 52.013 2.416 0.860 0.943 1.000 0.955 CB 1.710 23 residues pruned to eliminate duplicates Z: 25 52.700 2.289 0.917 0.932 1.000 0.958 CB 1.713 25 residues pruned to eliminate duplicates Z: 24 53.659 2.349 1.061 0.948 1.000 0.957 CB 1.595 24 residues pruned to eliminate duplicates Z: 17 48.549 2.367 1.433 0.935 0.875 0.688 CB 1.679 17 residues pruned to eliminate duplicates Z: 15 24.721 2.135 0.599 0.914 0.929 0.929 CB 1.473 Z: 72 75.244 2.342 1.115 0.625 0.944 0.831 CB 1.699 69 residues pruned to eliminate duplicates Z: 13 31.220 2.242 0.923 0.844 1.000 0.750 CB 1.555 13 residues pruned to eliminate duplicates Z: 16 11.171 1.832 0.636 0.475 0.867 0.667 CB 1.139 16 residues pruned to eliminate duplicates Z: 12 19.911 2.060 0.771 0.729 0.818 0.727 CA 1.636 12 residues pruned to eliminate duplicates Z: 24 57.322 2.308 1.204 0.924 1.000 0.783 CB 1.650 26 residues pruned to eliminate duplicates Z: 31 49.254 2.437 1.051 0.673 0.867 0.667 CB 1.771 31 residues pruned to eliminate duplicates Z: 16 23.368 2.048 0.522 0.887 1.000 0.800 CB 1.395 15 residues pruned to eliminate duplicates Z: 19 25.249 1.983 0.607 0.894 1.000 0.833 CB 1.340 15 residues pruned to eliminate duplicates Z: 24 64.200 2.409 1.322 0.933 1.000 0.783 CB 1.669 25 residues pruned to eliminate duplicates Z: 10 12.613 1.788 0.516 0.751 0.889 0.556 CA 1.394 10 residues pruned to eliminate duplicates Z: 17 12.354 2.055 0.551 0.484 0.750 0.562 CB 1.313 17 residues pruned to eliminate duplicates Z: 24 54.023 2.313 1.129 0.907 1.000 0.870 CB 1.626 24 residues pruned to eliminate duplicates Z: 10 12.976 1.696 0.413 0.842 1.000 1.000 N 1.345 10 residues pruned to eliminate duplicates Z: 9 12.880 2.070 0.930 0.583 0.875 0.625 CB 1.203 9 residues pruned to eliminate duplicates Z: 12 34.598 2.244 1.373 0.790 0.909 0.909 CA 1.671 12 residues pruned to eliminate duplicates Z: 25 47.805 2.262 1.021 0.872 1.000 0.833 CB 1.556 24 residues pruned to eliminate duplicates Z: 16 22.130 2.102 0.550 0.911 1.000 0.867 CB 1.243 16 residues pruned to eliminate duplicates Z: 39 51.767 2.373 0.981 0.618 0.921 0.737 CB 1.734 39 residues pruned to eliminate duplicates Z: 24 51.899 2.375 0.978 0.910 1.000 0.913 CB 1.634 24 residues pruned to eliminate duplicates Z: 23 48.605 2.398 0.809 0.935 1.000 0.955 CB 1.665 23 residues pruned to eliminate duplicates Z: 56 56.297 2.371 1.073 0.494 0.891 0.582 CB 1.743 57 residues pruned to eliminate duplicates Z: 15 33.109 2.061 0.915 0.941 1.000 0.857 CB 1.556 19 residues pruned to eliminate duplicates Z: 15 30.752 2.061 0.745 0.940 1.000 0.857 CB 1.587 15 residues pruned to eliminate duplicates Z: 15 21.902 2.229 0.667 0.577 0.929 0.714 CB 1.575 16 residues pruned to eliminate duplicates Z: 16 15.162 2.068 0.648 0.492 0.933 0.733 CB 1.241 16 residues pruned to eliminate duplicates Z: 15 27.217 2.127 0.615 0.916 1.000 0.857 CB 1.495 15 residues pruned to eliminate duplicates Z: 13 18.985 1.979 0.909 0.701 0.833 0.583 CA 1.449 13 residues pruned to eliminate duplicates Z: 22 55.468 2.397 1.290 0.899 1.000 0.762 CB 1.577 22 residues pruned to eliminate duplicates Z: 15 25.298 2.222 0.973 0.567 0.929 0.714 CB 1.557 15 residues pruned to eliminate duplicates Z: 53 66.872 2.290 1.209 0.635 0.962 0.635 CB 1.680 53 residues pruned to eliminate duplicates Z: 13 29.097 2.265 0.892 0.829 1.000 0.750 CB 1.475 13 residues pruned to eliminate duplicates Z: 13 32.288 2.235 1.001 0.884 0.917 0.667 CB 1.643 13 residues pruned to eliminate duplicates Z: 25 62.472 2.288 1.320 0.932 1.000 0.792 CB 1.677 25 residues pruned to eliminate duplicates Z: 25 52.036 2.290 1.050 0.895 0.958 0.750 CB 1.692 25 residues pruned to eliminate duplicates Z: 12 14.811 2.014 0.788 0.655 0.727 0.545 CA 1.477 12 residues pruned to eliminate duplicates Z: 16 27.641 2.053 0.844 0.901 1.000 0.867 CB 1.345 16 residues pruned to eliminate duplicates Z: 12 37.321 2.355 1.261 0.897 0.909 0.818 CB 1.664 12 residues pruned to eliminate duplicates Z: 8 4.360 1.760 0.563 0.300 0.714 0.571 CB 1.048 8 residues pruned to eliminate duplicates Z: 16 13.730 2.104 0.722 0.277 0.800 0.667 CA 1.575 15 residues pruned to eliminate duplicates Z: 23 63.849 2.421 1.295 0.945 1.000 0.864 CB 1.695 23 residues pruned to eliminate duplicates Z: 23 45.561 2.373 0.806 0.921 1.000 0.864 CB 1.595 23 residues pruned to eliminate duplicates Z: 54 55.292 2.380 0.910 0.505 0.943 0.623 CB 1.761 54 residues pruned to eliminate duplicates Z: 49 57.088 2.399 1.049 0.534 0.896 0.583 CB 1.809 49 residues pruned to eliminate duplicates Z: 9 18.176 1.878 1.127 0.771 0.875 0.500 CA 1.447 9 residues pruned to eliminate duplicates Z: 24 54.995 2.365 1.095 0.929 1.000 0.826 CB 1.620 24 residues pruned to eliminate duplicates Z: 25 61.587 2.316 1.213 0.934 1.000 0.917 CB 1.711 25 residues pruned to eliminate duplicates Z: 10 13.749 1.804 0.767 0.695 0.889 0.667 CB 1.354 10 residues pruned to eliminate duplicates Z: 11 12.921 1.650 0.845 0.821 0.800 0.400 CA 1.270 11 residues pruned to eliminate duplicates Z: 12 30.564 2.366 0.992 0.830 0.909 0.818 CB 1.617 12 residues pruned to eliminate duplicates Z: 15 30.996 2.097 0.854 0.926 0.929 0.929 CB 1.609 15 residues pruned to eliminate duplicates Z: 24 48.308 2.282 0.907 0.908 0.957 0.826 CB 1.720 24 residues pruned to eliminate duplicates Z: 15 24.562 2.067 0.935 0.843 0.929 0.857 CB 1.316 15 residues pruned to eliminate duplicates Z: 11 16.129 1.850 0.599 0.855 0.900 0.400 CA 1.413 11 residues pruned to eliminate duplicates Z: 16 22.108 2.036 0.482 0.885 1.000 0.800 CB 1.366 16 residues pruned to eliminate duplicates Z: 75 88.990 2.413 1.280 0.653 0.932 0.743 CB 1.750 75 residues pruned to eliminate duplicates Z: 38 51.547 2.397 0.878 0.613 0.946 0.595 CB 1.789 38 residues pruned to eliminate duplicates Z: 14 28.186 2.115 1.103 0.810 0.923 0.769 CB 1.453 14 residues pruned to eliminate duplicates Z: 53 59.144 2.358 1.020 0.543 0.942 0.654 CB 1.752 54 residues pruned to eliminate duplicates Z: 24 52.537 2.371 1.003 0.918 1.000 0.913 CB 1.626 24 residues pruned to eliminate duplicates Z: 16 29.357 2.062 0.824 0.869 1.000 0.867 CB 1.472 15 residues pruned to eliminate duplicates Z: 75 72.223 2.380 0.991 0.620 0.919 0.730 CB 1.721 75 residues pruned to eliminate duplicates Z: 38 55.851 2.413 0.984 0.609 0.973 0.649 CB 1.777 38 residues pruned to eliminate duplicates Z: 56 50.007 2.313 0.969 0.486 0.927 0.727 CB 1.619 56 residues pruned to eliminate duplicates Z: 58 67.583 2.344 1.101 0.709 0.912 0.596 CB 1.648 58 residues pruned to eliminate duplicates Z: 14 24.692 2.218 0.395 0.915 1.000 0.923 CB 1.565 14 residues pruned to eliminate duplicates Z: 15 27.625 2.104 0.947 0.916 0.929 0.714 CB 1.370 15 residues pruned to eliminate duplicates Z: 24 49.185 2.306 0.976 0.936 1.000 0.870 CB 1.568 24 residues pruned to eliminate duplicates Z: 15 21.367 2.224 0.705 0.584 0.929 0.643 CB 1.495 15 residues pruned to eliminate duplicates Z: 52 58.707 2.389 1.091 0.511 0.922 0.647 CB 1.767 52 residues pruned to eliminate duplicates Z: 15 24.249 1.993 0.582 0.915 1.000 0.857 CB 1.452 15 residues pruned to eliminate duplicates Z: 16 30.151 2.042 0.883 0.919 1.000 0.733 CB 1.426 17 residues pruned to eliminate duplicates Z: 24 43.253 2.353 0.808 0.905 0.913 0.783 CB 1.652 24 residues pruned to eliminate duplicates Z: 16 22.278 2.185 0.730 0.597 0.933 0.733 CB 1.486 19 residues pruned to eliminate duplicates Z: 62 61.603 2.305 1.097 0.584 0.918 0.607 CB 1.639 62 residues pruned to eliminate duplicates Z: 48 48.945 2.283 1.009 0.580 0.894 0.617 CB 1.613 48 residues pruned to eliminate duplicates Z: 23 52.877 2.411 0.928 0.932 1.000 0.909 CB 1.693 23 residues pruned to eliminate duplicates Z: 14 36.816 2.259 0.942 0.945 1.000 0.846 CB 1.611 16 residues pruned to eliminate duplicates Z: 12 36.182 2.353 1.091 0.829 1.000 1.000 CB 1.669 12 residues pruned to eliminate duplicates Z: 23 65.699 2.439 1.347 0.938 1.000 0.864 CB 1.701 23 residues pruned to eliminate duplicates Z: 11 25.766 2.482 0.800 0.605 0.900 0.700 CB 1.834 11 residues pruned to eliminate duplicates Z: 15 24.933 2.042 0.619 0.927 1.000 1.000 CB 1.412 15 residues pruned to eliminate duplicates Z: 6 4.603 1.917 0.013 0.400 1.000 0.800 CB 1.178 6 residues pruned to eliminate duplicates Z: 25 59.357 2.363 1.139 0.913 1.000 0.792 CB 1.696 25 residues pruned to eliminate duplicates Z: 24 39.426 2.333 0.746 0.862 0.957 0.739 CB 1.549 24 residues pruned to eliminate duplicates Z: 13 36.019 2.290 1.206 0.854 0.917 0.917 CB 1.659 13 residues pruned to eliminate duplicates Z: 14 32.486 2.244 0.751 0.924 1.000 0.923 CB 1.611 14 residues pruned to eliminate duplicates Z: 16 33.382 2.055 1.049 0.922 1.000 0.867 CB 1.440 15 residues pruned to eliminate duplicates Z: 38 53.178 2.408 0.959 0.603 0.946 0.676 CB 1.776 38 residues pruned to eliminate duplicates Z: 60 79.702 2.419 1.131 0.724 0.983 0.678 CB 1.673 59 residues pruned to eliminate duplicates Z: 15 23.044 2.139 0.524 0.878 1.000 0.714 CB 1.371 15 residues pruned to eliminate duplicates Z: 8 18.294 2.136 0.678 0.706 1.000 0.714 CA 1.600 8 residues pruned to eliminate duplicates Z: 12 16.080 1.976 0.827 0.604 0.818 0.455 CB 1.487 12 residues pruned to eliminate duplicates Z: 16 26.587 2.037 0.755 0.888 1.000 0.867 CB 1.383 16 residues pruned to eliminate duplicates Z: 16 25.544 2.223 1.047 0.457 0.933 0.667 CB 1.623 16 residues pruned to eliminate duplicates Z: 16 22.971 2.131 0.940 0.539 0.933 0.867 CB 1.480 16 residues pruned to eliminate duplicates Z: 15 21.937 2.083 0.478 0.905 1.000 0.786 CB 1.356 15 residues pruned to eliminate duplicates Z: 74 85.981 2.427 1.059 0.692 0.959 0.753 CB 1.762 74 residues pruned to eliminate duplicates Z: 24 52.340 2.333 0.965 0.927 1.000 0.913 CB 1.668 24 residues pruned to eliminate duplicates Z: 15 23.374 2.060 0.504 0.936 1.000 0.929 CB 1.403 15 residues pruned to eliminate duplicates Z: 38 65.412 2.347 1.274 0.746 0.973 0.622 CB 1.661 38 residues pruned to eliminate duplicates Z: 37 34.489 2.032 0.962 0.601 0.917 0.667 CB 1.428 34 residues pruned to eliminate duplicates Z: 20 24.703 2.107 1.211 0.352 0.947 0.737 CB 1.507 18 residues pruned to eliminate duplicates Z: 12 20.356 2.334 0.782 0.487 0.909 0.727 CB 1.645 12 residues pruned to eliminate duplicates Z: 12 33.911 2.402 1.052 0.859 1.000 0.909 CB 1.526 12 residues pruned to eliminate duplicates Z: 11 6.311 1.716 0.318 0.475 0.800 0.600 CB 1.132 11 residues pruned to eliminate duplicates Z: 24 54.420 2.416 1.177 0.882 0.957 0.870 CB 1.633 24 residues pruned to eliminate duplicates Z: 12 24.425 2.306 0.917 0.875 0.909 0.909 CB 1.333 12 residues pruned to eliminate duplicates Z: 12 37.074 2.422 1.183 0.849 1.000 0.909 CB 1.568 12 residues pruned to eliminate duplicates Z: 6 11.659 1.821 0.680 0.808 1.000 1.000 CB 1.303 6 residues pruned to eliminate duplicates Z: 52 56.728 2.385 1.077 0.501 0.902 0.608 CB 1.776 52 residues pruned to eliminate duplicates Z: 24 55.482 2.360 1.121 0.939 1.000 0.826 CB 1.607 24 residues pruned to eliminate duplicates Z: 24 64.961 2.332 1.461 0.918 1.000 0.739 CB 1.664 24 residues pruned to eliminate duplicates Z: 13 14.482 1.882 0.473 0.734 0.833 0.500 CA 1.466 13 residues pruned to eliminate duplicates Z: 24 44.709 2.300 0.796 0.908 1.000 0.913 CB 1.603 24 residues pruned to eliminate duplicates Z: 53 62.698 2.384 1.142 0.539 0.904 0.654 CB 1.812 54 residues pruned to eliminate duplicates Z: 6 12.974 2.033 0.576 0.683 1.000 0.800 CA 1.530 7 residues pruned to eliminate duplicates Z: 17 18.538 2.038 0.611 0.480 0.938 0.688 CB 1.536 17 residues pruned to eliminate duplicates Z: 37 68.759 2.418 1.219 0.798 0.972 0.750 CB 1.692 37 residues pruned to eliminate duplicates Z: 75 80.912 2.403 1.124 0.648 0.946 0.757 CB 1.697 75 residues pruned to eliminate duplicates Z: 24 61.274 2.380 1.307 0.931 0.957 0.696 CB 1.699 24 residues pruned to eliminate duplicates Z: 6 9.199 1.637 0.773 0.715 1.000 0.400 CB 1.167 6 residues pruned to eliminate duplicates Z: 20 27.700 2.134 0.997 0.727 0.895 0.684 CB 1.359 20 residues pruned to eliminate duplicates Z: 24 56.827 2.332 1.218 0.905 1.000 0.652 CB 1.631 24 residues pruned to eliminate duplicates Z: 11 8.001 1.814 0.720 0.373 0.700 0.400 CB 1.327 11 residues pruned to eliminate duplicates Z: 27 51.900 2.323 1.237 0.826 0.923 0.462 CB 1.600 27 residues pruned to eliminate duplicates Z: 24 57.586 2.375 1.330 0.930 0.913 0.783 CB 1.661 24 residues pruned to eliminate duplicates Z: 59 72.412 2.392 1.024 0.742 0.931 0.741 CB 1.699 59 residues pruned to eliminate duplicates Z: 23 55.420 2.425 1.158 0.953 0.955 0.909 CB 1.627 23 residues pruned to eliminate duplicates Z: 25 51.625 2.279 0.941 0.877 1.000 0.833 CB 1.731 25 residues pruned to eliminate duplicates Z: 12 33.138 2.344 1.204 0.899 0.909 0.636 CB 1.521 12 residues pruned to eliminate duplicates Z: 18 17.974 1.903 0.820 0.641 0.824 0.588 CB 1.339 18 residues pruned to eliminate duplicates Z: 16 9.981 1.777 0.745 0.383 0.800 0.400 CB 1.177 16 residues pruned to eliminate duplicates Z: 15 26.085 2.106 0.746 0.920 1.000 0.929 CB 1.334 15 residues pruned to eliminate duplicates Z: 46 56.796 2.459 0.961 0.562 0.956 0.711 CB 1.730 46 residues pruned to eliminate duplicates Z: 35 53.014 2.388 1.131 0.614 0.882 0.647 CB 1.818 35 residues pruned to eliminate duplicates Z: 16 16.983 1.996 0.644 0.538 0.867 0.667 CB 1.485 16 residues pruned to eliminate duplicates Z: 16 26.624 2.049 0.610 0.898 1.000 0.867 CB 1.491 16 residues pruned to eliminate duplicates Z: 20 30.737 2.123 0.934 0.733 0.947 0.789 CB 1.471 20 residues pruned to eliminate duplicates Z: 23 63.140 2.460 1.367 0.915 1.000 0.818 CB 1.634 23 residues pruned to eliminate duplicates Z: 14 28.444 2.091 0.893 0.909 1.000 0.538 CB 1.414 14 residues pruned to eliminate duplicates Z: 10 10.776 1.765 0.436 0.832 0.778 0.556 CB 1.368 10 residues pruned to eliminate duplicates Z: 24 56.809 2.327 1.092 0.921 1.000 0.913 CB 1.713 24 residues pruned to eliminate duplicates Z: 8 13.714 2.107 0.598 0.628 0.857 0.857 CA 1.592 8 residues pruned to eliminate duplicates Z: 20 13.669 1.947 0.417 0.460 0.895 0.474 CB 1.325 20 residues pruned to eliminate duplicates Z: 23 53.831 2.409 1.022 0.924 1.000 0.864 CB 1.654 23 residues pruned to eliminate duplicates Z: 7 12.299 2.212 0.424 0.477 1.000 0.833 CB 1.632 7 residues pruned to eliminate duplicates Z: 12 25.166 2.319 0.757 0.836 1.000 0.818 CB 1.394 12 residues pruned to eliminate duplicates Z: 25 38.795 2.353 0.918 0.541 0.917 0.708 CB 1.839 25 residues pruned to eliminate duplicates Z: 19 12.333 1.935 0.650 0.334 0.889 0.667 CB 1.228 19 residues pruned to eliminate duplicates Z: 9 22.534 1.781 1.418 0.809 1.000 0.625 C 1.413 9 residues pruned to eliminate duplicates Z: 38 46.771 2.335 0.863 0.615 0.973 0.757 CB 1.629 38 residues pruned to eliminate duplicates Z: 23 56.885 2.363 1.240 0.927 1.000 0.818 CB 1.606 23 residues pruned to eliminate duplicates Z: 7 17.055 1.922 0.821 0.749 1.000 0.667 CA 1.593 7 residues pruned to eliminate duplicates Z: 19 13.690 1.834 0.826 0.293 0.944 0.667 CB 1.287 19 residues pruned to eliminate duplicates Z: 23 48.333 2.394 0.805 0.927 1.000 0.955 CB 1.672 23 residues pruned to eliminate duplicates Z: 15 17.328 1.996 0.713 0.570 0.929 0.500 CB 1.363 15 residues pruned to eliminate duplicates Z: 24 46.897 2.273 1.096 0.911 0.957 0.783 CB 1.521 24 residues pruned to eliminate duplicates Z: 15 15.071 2.035 0.605 0.598 0.857 0.643 CB 1.311 15 residues pruned to eliminate duplicates Z: 52 64.302 2.406 1.100 0.542 0.961 0.647 CB 1.780 52 residues pruned to eliminate duplicates Z: 33 51.944 2.354 1.189 0.766 0.875 0.719 CB 1.608 33 residues pruned to eliminate duplicates Z: 25 46.461 2.283 0.695 0.926 1.000 0.958 CB 1.720 25 residues pruned to eliminate duplicates Z: 7 4.277 1.692 0.112 0.378 1.000 0.833 CA 1.057 Z: 23 66.161 2.423 1.432 0.953 1.000 0.818 CB 1.648 23 residues pruned to eliminate duplicates Z: 24 53.847 2.331 0.965 0.935 1.000 0.870 CB 1.707 24 residues pruned to eliminate duplicates Z: 9 25.364 2.306 0.806 0.895 1.000 0.750 CB 1.543 9 residues pruned to eliminate duplicates Z: 36 68.347 2.406 1.252 0.788 0.971 0.829 CB 1.704 36 residues pruned to eliminate duplicates Z: 15 24.813 1.926 0.796 0.853 1.000 0.571 CB 1.416 15 residues pruned to eliminate duplicates Z: 15 25.563 2.134 0.475 0.911 1.000 0.786 CB 1.538 14 residues pruned to eliminate duplicates Z: 36 39.573 2.267 1.032 0.523 0.914 0.657 CB 1.553 36 residues pruned to eliminate duplicates Z: 15 40.651 2.349 1.106 0.869 1.000 0.714 CB 1.604 15 residues pruned to eliminate duplicates Z: 6 7.574 1.918 0.094 0.642 1.000 1.000 CA 1.413 6 residues pruned to eliminate duplicates Z: 74 78.310 2.400 1.088 0.663 0.945 0.767 CB 1.664 74 residues pruned to eliminate duplicates Z: 8 10.430 1.696 0.567 0.760 1.000 0.714 CA 1.178 8 residues pruned to eliminate duplicates Z: 54 71.573 2.394 1.107 0.746 0.925 0.849 CB 1.692 54 residues pruned to eliminate duplicates Z: 46 48.022 2.309 0.975 0.524 0.911 0.578 CB 1.683 46 residues pruned to eliminate duplicates Z: 19 21.541 2.157 0.970 0.321 1.000 0.722 CB 1.455 19 residues pruned to eliminate duplicates Z: 33 42.636 2.309 0.878 0.618 0.906 0.812 CB 1.716 33 residues pruned to eliminate duplicates Z: 17 21.408 2.118 0.758 0.584 0.938 0.562 CB 1.414 17 residues pruned to eliminate duplicates Z: 6 8.705 1.757 0.327 0.663 1.000 0.800 O 1.436 6 residues pruned to eliminate duplicates Z: 47 46.354 2.228 1.039 0.444 0.957 0.587 CB 1.666 47 residues pruned to eliminate duplicates Z: 51 63.478 2.338 1.129 0.586 0.920 0.660 CB 1.805 51 residues pruned to eliminate duplicates Z: 9 13.434 2.115 0.566 0.596 0.875 0.750 CA 1.495 9 residues pruned to eliminate duplicates Z: 15 19.744 2.111 0.436 0.899 1.000 0.929 CB 1.244 15 residues pruned to eliminate duplicates Z: 23 55.727 2.394 1.053 0.932 1.000 0.955 CB 1.688 23 residues pruned to eliminate duplicates Z: 7 5.460 1.773 0.305 0.479 0.833 0.667 CB 1.181 7 residues pruned to eliminate duplicates Z: 14 38.656 2.312 1.196 0.863 1.000 0.769 CB 1.548 14 residues pruned to eliminate duplicates Z: 14 7.950 1.642 0.482 0.431 0.769 0.462 CB 1.265 14 residues pruned to eliminate duplicates Z: 7 6.796 2.027 0.215 0.391 0.833 0.500 CB 1.518 7 residues pruned to eliminate duplicates Z: 11 17.577 2.153 0.640 0.479 1.000 1.000 CA 1.607 11 residues pruned to eliminate duplicates Z: 18 42.381 2.316 1.144 0.675 1.000 0.647 CB 1.762 18 residues pruned to eliminate duplicates Z: 12 4.066 1.599 0.230 0.264 0.727 0.455 CB 1.121 12 residues pruned to eliminate duplicates Z: 14 21.655 2.112 0.494 0.876 0.923 0.615 CB 1.498 14 residues pruned to eliminate duplicates Z: 12 24.057 2.264 1.034 0.846 0.909 0.909 CB 1.288 12 residues pruned to eliminate duplicates Z: 14 25.351 2.168 0.888 0.898 0.846 0.615 CB 1.452 14 residues pruned to eliminate duplicates Z: 49 67.410 2.411 1.164 0.703 0.917 0.750 CB 1.691 49 residues pruned to eliminate duplicates Z: 21 19.873 2.086 0.734 0.377 0.900 0.650 CA 1.557 21 residues pruned to eliminate duplicates Z: 35 44.239 2.293 0.832 0.599 0.941 0.735 CB 1.746 35 residues pruned to eliminate duplicates Z: 11 27.647 2.220 0.825 0.809 1.000 0.600 CB 1.649 11 residues pruned to eliminate duplicates Z: 9 12.482 1.802 0.750 0.833 0.750 0.375 CB 1.400 9 residues pruned to eliminate duplicates Z: 51 65.686 2.369 1.069 0.721 0.940 0.800 CB 1.651 51 residues pruned to eliminate duplicates Z: 15 23.956 2.131 0.408 0.919 1.000 0.929 CB 1.504 15 residues pruned to eliminate duplicates Z: 7 8.790 1.647 0.927 0.562 1.000 0.667 CA 1.065 Z: 8 19.350 1.831 0.882 0.863 1.000 0.429 CA 1.557 8 residues pruned to eliminate duplicates Z: 74 78.835 2.396 0.993 0.653 0.959 0.740 CB 1.748 74 residues pruned to eliminate duplicates Z: 12 4.785 1.414 0.711 0.347 0.818 0.455 CB 0.861 Z: 17 18.060 2.170 0.666 0.536 0.875 0.438 CB 1.378 17 residues pruned to eliminate duplicates Z: 22 48.315 2.324 1.158 0.860 0.952 0.714 CB 1.624 22 residues pruned to eliminate duplicates Z: 15 13.798 2.155 0.571 0.427 0.786 0.429 CB 1.496 15 residues pruned to eliminate duplicates Z: 39 51.827 2.346 0.891 0.617 0.947 0.711 CB 1.790 39 residues pruned to eliminate duplicates Z: 15 19.901 1.923 1.054 0.661 0.857 0.714 CB 1.353 15 residues pruned to eliminate duplicates Z: 11 24.021 2.036 0.854 0.851 1.000 0.800 CB 1.490 11 residues pruned to eliminate duplicates Z: 22 49.446 2.343 1.218 0.846 0.905 0.762 CB 1.705 22 residues pruned to eliminate duplicates Z: 17 18.597 2.105 0.682 0.539 0.938 0.625 CB 1.348 17 residues pruned to eliminate duplicates Z: 8 10.838 1.772 0.366 0.762 1.000 0.714 CA 1.341 8 residues pruned to eliminate duplicates Z: 19 40.917 2.286 0.814 0.902 1.000 0.944 CB 1.659 19 residues pruned to eliminate duplicates Z: 15 11.248 1.955 0.289 0.546 0.857 0.500 CA 1.330 15 residues pruned to eliminate duplicates Z: 7 6.966 1.938 0.352 0.590 0.833 0.833 CA 1.195 215 residues left after pruning, divided into chains as follows: A: 16 B: 74 C: 15 D: 36 E: 74 CC for partial structure against native data = 40.08 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.516, Connect. = 0.744 for dens.mod. cycle 1 = 0.300, Contrast = 0.588, Connect. = 0.774 for dens.mod. cycle 2 = 0.300, Contrast = 0.712, Connect. = 0.805 for dens.mod. cycle 3 = 0.300, Contrast = 0.725, Connect. = 0.809 for dens.mod. cycle 4 = 0.300, Contrast = 0.739, Connect. = 0.813 for dens.mod. cycle 5 = 0.300, Contrast = 0.745, Connect. = 0.815 for dens.mod. cycle 6 = 0.300, Contrast = 0.751, Connect. = 0.816 for dens.mod. cycle 7 = 0.300, Contrast = 0.754, Connect. = 0.817 for dens.mod. cycle 8 = 0.300, Contrast = 0.757, Connect. = 0.818 for dens.mod. cycle 9 = 0.300, Contrast = 0.758, Connect. = 0.818 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1548 peaks > 0.5 sigma used to seed fragment search Space for about 333 unique residues taking solvent into account 314 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 40.822 2.505 1.157 0.849 1.000 0.909 CB 1.689 B: 23 66.292 2.393 1.170 0.951 1.000 0.955 CB 1.875 C: 11 36.031 2.606 0.599 0.921 1.000 0.900 CB 1.923 11 residues pruned to eliminate duplicates D: 25 62.217 2.364 1.095 0.925 1.000 0.792 CB 1.800 E: 14 28.631 2.233 0.727 0.827 1.000 0.769 CB 1.552 14 residues pruned to eliminate duplicates F: 12 31.588 2.387 0.940 0.827 0.909 0.909 CB 1.704 G: 24 52.538 2.394 0.831 0.931 0.957 0.870 CB 1.826 24 residues pruned to eliminate duplicates H: 24 55.872 2.434 0.892 0.928 0.957 0.870 CB 1.852 23 residues pruned to eliminate duplicates I: 12 35.684 2.441 0.903 0.893 1.000 0.909 CB 1.663 12 residues pruned to eliminate duplicates J: 23 60.678 2.462 0.991 0.931 1.000 0.864 CB 1.844 23 residues pruned to eliminate duplicates K: 24 61.260 2.417 1.008 0.941 1.000 0.913 CB 1.827 24 residues pruned to eliminate duplicates L: 17 28.542 2.275 0.755 0.624 1.000 0.875 CB 1.589 M: 24 65.586 2.502 1.068 0.927 1.000 0.913 CB 1.851 24 residues pruned to eliminate duplicates N: 23 62.410 2.454 1.055 0.924 1.000 0.818 CB 1.853 23 residues pruned to eliminate duplicates O: 16 25.808 2.356 0.838 0.586 0.867 0.667 CB 1.635 17 residues pruned to eliminate duplicates P: 24 58.216 2.416 0.928 0.910 1.000 0.870 CB 1.847 24 residues pruned to eliminate duplicates Q: 23 62.253 2.477 1.000 0.947 1.000 0.864 CB 1.851 23 residues pruned to eliminate duplicates R: 13 28.142 2.278 0.783 0.785 1.000 0.917 CB 1.557 13 residues pruned to eliminate duplicates S: 19 21.869 2.110 0.812 0.547 0.889 0.778 CB 1.449 19 residues pruned to eliminate duplicates T: 25 57.228 2.450 0.800 0.932 1.000 0.875 CB 1.849 25 residues pruned to eliminate duplicates U: 12 30.004 2.454 0.754 0.833 0.909 0.818 CB 1.735 12 residues pruned to eliminate duplicates V: 60 77.626 2.509 0.886 0.683 0.949 0.661 CB 1.902 36 residues pruned to eliminate duplicates W: 12 32.254 2.452 0.763 0.830 1.000 1.000 CB 1.691 12 residues pruned to eliminate duplicates X: 9 17.717 2.208 0.766 0.617 0.875 0.875 CB 1.643 Y: 24 65.368 2.362 1.162 0.953 1.000 0.826 CB 1.837 24 residues pruned to eliminate duplicates Z: 24 62.612 2.416 1.120 0.935 1.000 0.783 CB 1.776 24 residues pruned to eliminate duplicates Z: 23 59.011 2.493 0.986 0.937 0.955 0.773 CB 1.853 23 residues pruned to eliminate duplicates Z: 23 55.761 2.472 0.834 0.943 1.000 0.864 CB 1.817 23 residues pruned to eliminate duplicates Z: 12 35.565 2.476 0.937 0.815 1.000 0.636 CB 1.700 12 residues pruned to eliminate duplicates Z: 24 56.700 2.423 0.818 0.935 1.000 0.870 CA 1.870 24 residues pruned to eliminate duplicates Z: 12 30.914 2.395 0.795 0.845 1.000 0.636 CB 1.612 12 residues pruned to eliminate duplicates Z: 74 88.755 2.520 0.975 0.653 0.959 0.658 CB 1.887 37 residues pruned to eliminate duplicates Z: 23 49.998 2.447 0.766 0.905 1.000 0.864 CB 1.756 23 residues pruned to eliminate duplicates Z: 13 27.674 2.282 0.892 0.790 0.917 0.583 CB 1.565 13 residues pruned to eliminate duplicates Z: 24 59.161 2.366 0.951 0.923 1.000 0.957 CA 1.878 24 residues pruned to eliminate duplicates Z: 25 56.356 2.387 0.789 0.928 1.000 0.833 CB 1.886 25 residues pruned to eliminate duplicates Z: 24 47.864 2.402 0.579 0.917 1.000 0.826 CB 1.856 24 residues pruned to eliminate duplicates Z: 60 81.120 2.530 0.881 0.747 0.949 0.661 CB 1.875 60 residues pruned to eliminate duplicates Z: 51 50.810 2.438 0.694 0.537 0.920 0.740 CB 1.824 50 residues pruned to eliminate duplicates Z: 21 21.272 2.158 0.912 0.354 0.850 0.600 CA 1.587 21 residues pruned to eliminate duplicates Z: 25 51.480 2.297 0.742 0.936 1.000 0.833 CB 1.829 25 residues pruned to eliminate duplicates Z: 9 22.428 2.220 0.985 0.665 0.875 0.875 CA 1.765 9 residues pruned to eliminate duplicates Z: 23 51.421 2.456 0.752 0.923 1.000 0.909 CB 1.791 23 residues pruned to eliminate duplicates Z: 9 15.866 1.935 0.487 0.765 1.000 0.625 CA 1.541 9 residues pruned to eliminate duplicates Z: 15 30.828 2.265 0.566 0.914 1.000 0.714 CB 1.643 Z: 24 63.633 2.401 1.110 0.950 1.000 0.913 CB 1.806 24 residues pruned to eliminate duplicates Z: 24 68.094 2.457 1.115 0.939 1.000 0.870 CB 1.899 24 residues pruned to eliminate duplicates Z: 12 33.916 2.462 0.895 0.826 1.000 0.909 CB 1.652 12 residues pruned to eliminate duplicates Z: 12 17.526 1.932 0.584 0.761 0.909 0.636 CA 1.506 12 residues pruned to eliminate duplicates Z: 12 37.107 2.422 1.121 0.827 1.000 0.818 CB 1.641 12 residues pruned to eliminate duplicates Z: 25 55.687 2.376 0.807 0.921 1.000 0.833 CB 1.863 25 residues pruned to eliminate duplicates Z: 23 55.644 2.452 0.935 0.921 1.000 0.909 CB 1.760 23 residues pruned to eliminate duplicates Z: 11 34.839 2.558 0.658 0.925 1.000 1.000 CB 1.823 11 residues pruned to eliminate duplicates Z: 24 58.981 2.376 1.118 0.929 0.957 0.783 CB 1.788 24 residues pruned to eliminate duplicates Z: 28 54.952 2.436 0.788 0.839 0.963 0.741 CB 1.883 28 residues pruned to eliminate duplicates Z: 11 11.043 1.649 0.511 0.803 0.900 0.800 N 1.195 11 residues pruned to eliminate duplicates Z: 23 59.706 2.484 0.946 0.942 1.000 0.955 CB 1.826 23 residues pruned to eliminate duplicates Z: 16 24.232 2.171 0.924 0.662 0.867 0.667 CB 1.488 16 residues pruned to eliminate duplicates Z: 24 50.931 2.421 0.660 0.933 1.000 0.870 CB 1.844 24 residues pruned to eliminate duplicates Z: 58 81.831 2.521 1.029 0.725 0.912 0.649 CB 1.897 58 residues pruned to eliminate duplicates Z: 15 29.205 2.251 0.636 0.924 0.929 0.929 CB 1.603 15 residues pruned to eliminate duplicates Z: 12 34.557 2.438 0.891 0.880 1.000 0.818 CB 1.637 12 residues pruned to eliminate duplicates Z: 25 69.106 2.468 1.154 0.928 1.000 0.875 CB 1.858 25 residues pruned to eliminate duplicates Z: 25 54.553 2.350 0.809 0.917 1.000 0.833 CB 1.849 25 residues pruned to eliminate duplicates Z: 16 28.718 2.132 0.619 0.893 1.000 0.800 CB 1.542 Z: 9 16.287 2.184 0.686 0.578 0.875 0.625 CA 1.658 Z: 25 60.714 2.404 1.194 0.894 1.000 0.792 CB 1.686 25 residues pruned to eliminate duplicates Z: 24 50.353 2.434 0.809 0.931 1.000 0.870 CB 1.667 24 residues pruned to eliminate duplicates Z: 7 17.675 2.208 0.292 0.865 1.000 1.000 CA 1.853 7 residues pruned to eliminate duplicates Z: 23 54.594 2.374 0.876 0.922 1.000 0.864 CA 1.838 23 residues pruned to eliminate duplicates Z: 10 13.278 1.770 0.318 0.822 1.000 0.778 C 1.435 10 residues pruned to eliminate duplicates Z: 12 17.587 2.180 0.454 0.758 0.818 0.545 CA 1.625 12 residues pruned to eliminate duplicates Z: 21 24.413 1.976 0.706 0.855 0.900 0.700 CB 1.329 16 residues pruned to eliminate duplicates Z: 16 33.290 2.139 0.823 0.932 1.000 0.667 CB 1.539 15 residues pruned to eliminate duplicates Z: 16 32.288 2.151 0.699 0.915 1.000 0.800 CB 1.612 16 residues pruned to eliminate duplicates Z: 12 27.365 2.453 0.690 0.863 0.909 0.818 CB 1.607 12 residues pruned to eliminate duplicates Z: 53 49.436 2.416 0.779 0.458 0.885 0.577 CB 1.882 39 residues pruned to eliminate duplicates Z: 15 33.318 2.223 0.768 0.905 1.000 0.714 CB 1.612 16 residues pruned to eliminate duplicates Z: 16 24.153 2.119 0.397 0.885 1.000 0.800 CB 1.522 15 residues pruned to eliminate duplicates Z: 13 32.242 2.351 0.817 0.802 1.000 0.667 CB 1.674 13 residues pruned to eliminate duplicates Z: 24 50.790 2.357 0.726 0.936 1.000 0.783 CB 1.813 24 residues pruned to eliminate duplicates Z: 16 30.133 2.163 0.740 0.906 1.000 0.733 CB 1.470 21 residues pruned to eliminate duplicates Z: 25 56.356 2.425 0.800 0.902 1.000 0.792 CB 1.879 25 residues pruned to eliminate duplicates Z: 15 32.954 2.249 0.602 0.929 1.000 0.857 CB 1.711 15 residues pruned to eliminate duplicates Z: 24 49.159 2.337 0.676 0.916 1.000 0.783 CA 1.847 24 residues pruned to eliminate duplicates Z: 24 63.460 2.462 1.001 0.932 1.000 0.826 CB 1.876 24 residues pruned to eliminate duplicates Z: 11 5.352 1.562 0.395 0.814 0.600 0.400 CB 0.985 11 residues pruned to eliminate duplicates Z: 15 28.826 2.186 0.548 0.936 0.929 0.857 CA 1.707 15 residues pruned to eliminate duplicates Z: 50 59.340 2.459 0.935 0.534 0.918 0.592 CB 1.878 50 residues pruned to eliminate duplicates Z: 24 55.630 2.418 0.771 0.940 1.000 0.913 CA 1.881 24 residues pruned to eliminate duplicates Z: 12 32.027 2.433 0.825 0.890 0.909 0.909 CB 1.721 12 residues pruned to eliminate duplicates Z: 9 19.279 2.064 0.928 0.663 1.000 0.875 CB 1.473 9 residues pruned to eliminate duplicates Z: 25 53.913 2.390 0.901 0.912 1.000 0.875 CB 1.715 25 residues pruned to eliminate duplicates Z: 14 38.046 2.315 0.936 0.930 1.000 0.462 CB 1.646 15 residues pruned to eliminate duplicates Z: 15 23.593 2.134 0.545 0.856 0.929 0.857 CB 1.519 15 residues pruned to eliminate duplicates Z: 74 82.823 2.488 0.929 0.662 0.945 0.685 CB 1.839 74 residues pruned to eliminate duplicates Z: 15 28.837 2.222 0.497 0.927 0.929 0.643 CA 1.748 15 residues pruned to eliminate duplicates Z: 12 27.256 2.390 0.521 0.833 1.000 0.818 CB 1.696 12 residues pruned to eliminate duplicates Z: 24 59.975 2.484 1.051 0.921 0.957 0.696 CB 1.806 24 residues pruned to eliminate duplicates Z: 24 54.436 2.413 0.828 0.936 1.000 1.000 CB 1.793 24 residues pruned to eliminate duplicates Z: 12 32.440 2.429 0.678 0.912 1.000 0.909 CB 1.699 12 residues pruned to eliminate duplicates Z: 23 44.483 2.405 0.605 0.901 1.000 0.864 CB 1.754 23 residues pruned to eliminate duplicates Z: 10 14.354 1.637 0.676 0.831 0.889 0.778 N 1.474 10 residues pruned to eliminate duplicates Z: 16 29.255 2.151 0.819 0.936 0.933 0.667 CB 1.441 16 residues pruned to eliminate duplicates Z: 6 16.851 2.400 1.137 0.578 0.800 0.800 CB 1.704 6 residues pruned to eliminate duplicates Z: 59 78.680 2.517 0.962 0.728 0.897 0.569 CB 1.899 59 residues pruned to eliminate duplicates Z: 9 20.066 1.963 0.658 0.801 1.000 0.375 CB 1.676 9 residues pruned to eliminate duplicates Z: 12 35.363 2.518 0.859 0.826 1.000 0.909 CB 1.718 12 residues pruned to eliminate duplicates Z: 16 32.264 2.160 0.711 0.915 1.000 0.600 CB 1.593 16 residues pruned to eliminate duplicates Z: 6 12.221 1.893 0.714 0.746 1.000 0.600 CB 1.352 6 residues pruned to eliminate duplicates Z: 26 56.521 2.513 0.956 0.844 0.920 0.800 CB 1.859 26 residues pruned to eliminate duplicates Z: 59 82.104 2.538 0.862 0.739 0.983 0.707 CB 1.873 59 residues pruned to eliminate duplicates Z: 16 23.759 2.109 0.425 0.912 0.933 0.867 CB 1.549 16 residues pruned to eliminate duplicates Z: 17 18.564 2.091 0.680 0.536 0.875 0.625 CB 1.458 17 residues pruned to eliminate duplicates Z: 23 63.216 2.458 1.143 0.952 0.955 0.773 CB 1.846 23 residues pruned to eliminate duplicates Z: 9 7.403 1.850 0.438 0.390 0.875 0.625 CB 1.264 9 residues pruned to eliminate duplicates Z: 59 77.908 2.473 0.972 0.703 0.948 0.517 CB 1.839 59 residues pruned to eliminate duplicates Z: 42 67.797 2.459 0.860 0.762 0.976 0.707 CB 1.880 42 residues pruned to eliminate duplicates Z: 18 22.120 2.178 0.757 0.523 0.882 0.588 CB 1.553 20 residues pruned to eliminate duplicates Z: 52 57.177 2.471 0.812 0.515 0.922 0.569 CB 1.912 51 residues pruned to eliminate duplicates Z: 61 85.065 2.495 0.952 0.740 0.983 0.633 CB 1.849 61 residues pruned to eliminate duplicates Z: 52 63.555 2.487 0.937 0.553 0.922 0.686 CB 1.903 52 residues pruned to eliminate duplicates Z: 7 6.436 1.822 0.723 0.572 0.667 0.667 CB 1.171 7 residues pruned to eliminate duplicates Z: 24 58.769 2.510 0.946 0.920 1.000 0.826 CB 1.767 25 residues pruned to eliminate duplicates Z: 59 86.264 2.559 0.876 0.759 0.983 0.776 CB 1.907 58 residues pruned to eliminate duplicates Z: 60 82.510 2.520 0.849 0.735 0.966 0.797 CB 1.932 60 residues pruned to eliminate duplicates Z: 14 24.589 2.133 0.842 0.770 1.000 0.769 CB 1.367 14 residues pruned to eliminate duplicates Z: 24 56.892 2.413 0.916 0.945 1.000 0.957 CB 1.776 24 residues pruned to eliminate duplicates Z: 15 23.488 2.185 0.294 0.928 1.000 0.857 CB 1.555 15 residues pruned to eliminate duplicates Z: 23 55.140 2.451 0.781 0.921 1.000 0.818 CB 1.895 23 residues pruned to eliminate duplicates Z: 19 28.036 2.313 0.973 0.465 0.889 0.833 CB 1.688 19 residues pruned to eliminate duplicates Z: 16 24.159 2.161 0.440 0.887 0.933 0.867 CB 1.548 16 residues pruned to eliminate duplicates Z: 24 65.059 2.397 1.151 0.949 1.000 0.957 CB 1.816 24 residues pruned to eliminate duplicates Z: 13 32.383 2.315 1.058 0.785 0.917 0.750 CA 1.665 13 residues pruned to eliminate duplicates Z: 56 68.378 2.443 0.937 0.670 0.927 0.745 CB 1.795 56 residues pruned to eliminate duplicates Z: 16 18.234 2.159 0.810 0.450 0.867 0.600 CB 1.463 16 residues pruned to eliminate duplicates Z: 75 78.879 2.490 0.839 0.649 0.932 0.716 CB 1.869 75 residues pruned to eliminate duplicates Z: 17 37.271 2.421 0.897 0.623 0.938 0.812 CB 1.927 17 residues pruned to eliminate duplicates Z: 14 25.287 2.215 0.932 0.837 0.923 0.846 CB 1.328 14 residues pruned to eliminate duplicates Z: 66 66.946 2.380 1.041 0.579 0.892 0.554 CB 1.775 66 residues pruned to eliminate duplicates Z: 17 28.963 2.308 0.830 0.508 0.938 0.688 CA 1.813 17 residues pruned to eliminate duplicates Z: 14 25.413 2.130 0.591 0.876 0.923 0.615 CB 1.637 14 residues pruned to eliminate duplicates Z: 13 33.288 2.349 0.914 0.905 0.917 0.833 CB 1.659 13 residues pruned to eliminate duplicates Z: 18 18.927 2.140 0.530 0.537 0.882 0.647 CB 1.533 18 residues pruned to eliminate duplicates Z: 13 35.474 2.330 0.995 0.843 1.000 0.917 CB 1.641 13 residues pruned to eliminate duplicates Z: 75 84.809 2.496 0.949 0.633 0.932 0.689 CB 1.917 75 residues pruned to eliminate duplicates Z: 18 24.227 2.252 0.489 0.510 0.941 0.824 CB 1.844 18 residues pruned to eliminate duplicates Z: 75 80.506 2.447 0.928 0.633 0.946 0.622 CB 1.851 75 residues pruned to eliminate duplicates Z: 6 13.174 1.892 0.832 0.788 1.000 1.000 CA 1.319 6 residues pruned to eliminate duplicates Z: 28 22.039 2.147 0.665 0.435 0.852 0.704 CA 1.490 35 residues pruned to eliminate duplicates Z: 35 36.189 2.189 0.906 0.620 0.882 0.706 CB 1.505 31 residues pruned to eliminate duplicates Z: 8 10.306 1.926 0.152 0.804 0.857 0.571 CA 1.571 8 residues pruned to eliminate duplicates Z: 16 24.407 2.062 0.265 0.923 1.000 0.933 CA 1.697 16 residues pruned to eliminate duplicates Z: 23 51.856 2.414 0.756 0.947 1.000 0.955 CB 1.803 23 residues pruned to eliminate duplicates Z: 16 25.799 2.129 0.467 0.928 1.000 0.933 CB 1.494 16 residues pruned to eliminate duplicates Z: 17 24.391 2.157 0.467 0.909 1.000 0.750 CB 1.368 17 residues pruned to eliminate duplicates Z: 63 75.365 2.479 0.947 0.666 0.903 0.661 CB 1.882 63 residues pruned to eliminate duplicates Z: 15 20.634 2.168 0.480 0.875 0.857 0.714 CB 1.458 15 residues pruned to eliminate duplicates Z: 17 20.364 2.246 0.549 0.598 0.938 0.688 CB 1.422 17 residues pruned to eliminate duplicates Z: 6 4.887 1.894 0.360 0.595 0.800 0.800 C 0.969 6 residues pruned to eliminate duplicates Z: 53 58.633 2.448 0.795 0.524 0.962 0.654 CB 1.880 53 residues pruned to eliminate duplicates Z: 12 32.151 2.406 0.860 0.885 1.000 0.364 CB 1.564 12 residues pruned to eliminate duplicates Z: 17 20.030 2.068 0.322 0.905 1.000 0.688 CB 1.304 17 residues pruned to eliminate duplicates Z: 22 50.469 2.504 0.649 0.918 1.000 0.952 CB 1.881 22 residues pruned to eliminate duplicates Z: 24 52.236 2.364 0.722 0.946 1.000 0.913 CB 1.851 24 residues pruned to eliminate duplicates Z: 17 18.443 2.182 0.731 0.515 0.875 0.500 CB 1.375 17 residues pruned to eliminate duplicates Z: 23 54.096 2.469 0.675 0.923 1.000 0.955 CB 1.959 23 residues pruned to eliminate duplicates Z: 24 54.913 2.443 0.701 0.943 1.000 1.000 CA 1.909 24 residues pruned to eliminate duplicates Z: 16 20.844 2.146 0.212 0.895 0.933 0.733 CB 1.589 16 residues pruned to eliminate duplicates Z: 75 82.610 2.492 0.831 0.663 0.973 0.703 CB 1.860 75 residues pruned to eliminate duplicates Z: 40 50.775 2.462 0.784 0.595 0.872 0.615 CB 1.939 40 residues pruned to eliminate duplicates Z: 24 50.223 2.338 0.841 0.920 0.957 0.870 CB 1.792 24 residues pruned to eliminate duplicates Z: 23 47.772 2.402 0.705 0.907 0.955 0.773 CB 1.851 23 residues pruned to eliminate duplicates Z: 48 41.849 2.303 0.634 0.553 0.872 0.532 CB 1.766 48 residues pruned to eliminate duplicates Z: 17 25.535 2.064 0.659 0.920 1.000 0.562 CB 1.313 17 residues pruned to eliminate duplicates Z: 13 23.050 2.191 0.787 0.794 1.000 0.750 CB 1.313 13 residues pruned to eliminate duplicates Z: 16 24.757 2.272 0.604 0.659 0.933 0.667 CB 1.622 16 residues pruned to eliminate duplicates Z: 7 5.965 1.695 0.263 0.735 0.667 0.500 CA 1.382 7 residues pruned to eliminate duplicates Z: 16 22.740 2.072 0.412 0.889 1.000 0.800 CB 1.444 16 residues pruned to eliminate duplicates Z: 12 17.454 2.095 0.536 0.804 0.727 0.455 CA 1.725 12 residues pruned to eliminate duplicates Z: 60 80.165 2.502 0.981 0.701 0.915 0.763 CB 1.915 60 residues pruned to eliminate duplicates Z: 12 30.996 2.316 0.991 0.924 0.909 0.545 CB 1.565 12 residues pruned to eliminate duplicates Z: 16 25.127 2.111 0.461 0.924 1.000 0.867 CB 1.478 16 residues pruned to eliminate duplicates Z: 12 30.114 2.498 0.804 0.575 1.000 0.818 CA 1.873 12 residues pruned to eliminate duplicates Z: 7 10.996 2.176 0.481 0.714 0.833 0.333 CB 1.376 7 residues pruned to eliminate duplicates Z: 74 85.472 2.510 0.962 0.649 0.945 0.753 CB 1.871 74 residues pruned to eliminate duplicates Z: 13 26.662 2.258 0.705 0.830 1.000 0.917 CB 1.503 13 residues pruned to eliminate duplicates Z: 8 14.161 2.207 0.806 0.623 0.857 0.714 CB 1.395 Z: 25 64.364 2.398 1.086 0.933 1.000 0.792 CB 1.833 25 residues pruned to eliminate duplicates Z: 25 50.999 2.308 1.030 0.879 1.000 0.583 CB 1.611 25 residues pruned to eliminate duplicates Z: 24 43.222 2.241 0.903 0.843 0.957 0.739 CB 1.646 24 residues pruned to eliminate duplicates Z: 65 84.357 2.520 0.971 0.696 0.938 0.719 CB 1.894 65 residues pruned to eliminate duplicates Z: 23 35.506 2.196 0.961 0.802 0.909 0.455 CB 1.485 23 residues pruned to eliminate duplicates Z: 24 55.164 2.339 1.230 0.921 0.957 0.696 CB 1.622 24 residues pruned to eliminate duplicates Z: 25 48.906 2.314 0.717 0.916 1.000 0.958 CB 1.774 25 residues pruned to eliminate duplicates Z: 57 76.071 2.471 0.931 0.729 0.929 0.732 CB 1.867 57 residues pruned to eliminate duplicates Z: 23 49.010 2.418 0.694 0.923 1.000 0.909 CB 1.793 23 residues pruned to eliminate duplicates Z: 8 12.950 2.074 0.624 0.632 0.857 0.714 CA 1.497 8 residues pruned to eliminate duplicates Z: 13 24.504 2.279 0.620 0.801 1.000 0.667 CB 1.473 13 residues pruned to eliminate duplicates Z: 17 23.386 2.204 0.846 0.581 0.875 0.625 CB 1.519 17 residues pruned to eliminate duplicates Z: 15 22.618 2.194 0.313 0.910 0.929 0.786 CB 1.603 15 residues pruned to eliminate duplicates Z: 16 21.947 2.193 0.694 0.606 0.933 0.667 CB 1.478 16 residues pruned to eliminate duplicates Z: 7 13.730 1.888 1.192 0.547 0.833 0.667 CB 1.553 Z: 16 23.641 2.276 0.567 0.620 0.933 0.600 CB 1.637 16 residues pruned to eliminate duplicates Z: 23 54.341 2.373 1.043 0.902 0.955 0.909 CB 1.785 23 residues pruned to eliminate duplicates Z: 31 38.914 2.367 0.694 0.563 0.967 0.767 CB 1.724 31 residues pruned to eliminate duplicates Z: 8 22.478 2.262 0.724 0.755 1.000 0.857 CA 1.736 8 residues pruned to eliminate duplicates Z: 24 52.396 2.412 0.709 0.935 1.000 0.913 CB 1.846 24 residues pruned to eliminate duplicates Z: 70 85.868 2.504 0.949 0.684 0.971 0.739 CB 1.842 70 residues pruned to eliminate duplicates Z: 7 4.867 1.638 0.274 0.701 0.667 0.333 CB 1.189 7 residues pruned to eliminate duplicates Z: 18 20.972 2.258 0.773 0.406 0.882 0.706 CA 1.589 18 residues pruned to eliminate duplicates Z: 9 12.314 2.168 0.699 0.467 1.000 0.750 CA 1.223 9 residues pruned to eliminate duplicates Z: 15 28.762 2.163 0.643 0.890 1.000 0.500 CB 1.556 15 residues pruned to eliminate duplicates Z: 23 60.531 2.542 0.970 0.933 1.000 0.818 CB 1.798 23 residues pruned to eliminate duplicates Z: 17 16.284 2.213 0.431 0.461 0.875 0.625 CB 1.529 25 residues pruned to eliminate duplicates Z: 24 65.929 2.449 1.135 0.946 1.000 0.739 CB 1.819 24 residues pruned to eliminate duplicates Z: 24 69.719 2.394 1.295 0.935 1.000 0.826 CB 1.845 24 residues pruned to eliminate duplicates Z: 55 78.691 2.493 0.956 0.729 0.944 0.778 CB 1.893 55 residues pruned to eliminate duplicates Z: 27 23.185 2.267 0.723 0.379 0.808 0.692 CB 1.640 27 residues pruned to eliminate duplicates Z: 15 31.126 2.221 0.659 0.934 1.000 0.786 CB 1.575 15 residues pruned to eliminate duplicates Z: 55 73.024 2.454 0.901 0.723 0.963 0.796 CB 1.810 55 residues pruned to eliminate duplicates Z: 11 14.266 1.957 0.539 0.887 0.800 0.600 CB 1.349 11 residues pruned to eliminate duplicates Z: 24 65.083 2.387 1.206 0.937 1.000 0.783 CB 1.793 24 residues pruned to eliminate duplicates Z: 6 13.663 2.089 0.342 0.813 1.000 0.800 CB 1.660 6 residues pruned to eliminate duplicates Z: 16 21.826 2.077 0.247 0.921 1.000 0.867 CB 1.532 16 residues pruned to eliminate duplicates Z: 15 18.075 2.076 0.518 0.844 0.786 0.786 CB 1.451 15 residues pruned to eliminate duplicates Z: 47 41.329 2.337 0.837 0.490 0.870 0.609 CB 1.648 47 residues pruned to eliminate duplicates Z: 7 5.359 1.589 0.606 0.370 0.833 0.667 CB 1.182 7 residues pruned to eliminate duplicates Z: 35 70.681 2.521 1.103 0.795 0.971 0.765 CB 1.819 35 residues pruned to eliminate duplicates Z: 16 21.114 1.934 0.810 0.844 0.867 0.467 CB 1.337 16 residues pruned to eliminate duplicates Z: 9 3.556 1.547 -0.077 0.542 0.750 0.375 CB 1.126 Z: 15 34.704 2.252 0.760 0.864 1.000 0.929 CB 1.715 16 residues pruned to eliminate duplicates Z: 60 86.740 2.529 0.983 0.713 0.966 0.678 CB 1.921 60 residues pruned to eliminate duplicates Z: 7 3.439 1.592 0.505 0.241 0.667 0.500 CB 1.187 Z: 74 84.092 2.526 0.887 0.651 0.932 0.726 CB 1.926 74 residues pruned to eliminate duplicates Z: 46 70.374 2.494 0.842 0.775 0.956 0.844 CB 1.874 46 residues pruned to eliminate duplicates Z: 22 33.957 2.288 0.823 0.558 0.905 0.714 CB 1.855 22 residues pruned to eliminate duplicates Z: 50 71.732 2.533 0.851 0.742 0.939 0.816 CB 1.875 50 residues pruned to eliminate duplicates Z: 69 73.000 2.512 0.821 0.600 0.941 0.765 CB 1.870 69 residues pruned to eliminate duplicates Z: 14 28.696 2.286 0.472 0.902 1.000 0.923 CB 1.688 15 residues pruned to eliminate duplicates Z: 11 11.088 1.977 0.371 0.445 0.900 0.700 CA 1.522 11 residues pruned to eliminate duplicates Z: 24 46.296 2.325 0.589 0.931 1.000 0.957 CA 1.826 24 residues pruned to eliminate duplicates Z: 8 6.861 1.776 0.258 0.688 0.857 0.571 CA 1.139 8 residues pruned to eliminate duplicates Z: 16 19.352 2.164 0.532 0.602 0.933 0.733 CB 1.465 16 residues pruned to eliminate duplicates Z: 24 63.191 2.456 0.959 0.945 1.000 0.826 CB 1.895 24 residues pruned to eliminate duplicates Z: 75 91.319 2.507 0.987 0.657 0.973 0.784 CB 1.894 82 residues pruned to eliminate duplicates Z: 39 24.507 2.050 0.623 0.424 0.842 0.553 CB 1.535 39 residues pruned to eliminate duplicates Z: 6 5.472 1.910 0.391 0.778 0.800 0.600 CB 0.901 6 residues pruned to eliminate duplicates Z: 7 9.981 1.687 0.591 0.793 1.000 0.667 CA 1.174 7 residues pruned to eliminate duplicates Z: 45 76.282 2.498 1.049 0.759 0.955 0.750 CB 1.870 46 residues pruned to eliminate duplicates Z: 24 37.909 2.306 0.597 0.872 0.913 0.783 CB 1.713 23 residues pruned to eliminate duplicates Z: 74 87.148 2.524 0.911 0.663 0.959 0.726 CB 1.897 73 residues pruned to eliminate duplicates Z: 49 55.648 2.445 0.872 0.553 0.896 0.646 CB 1.861 49 residues pruned to eliminate duplicates Z: 7 4.784 1.455 0.371 0.497 0.833 0.333 CA 1.179 5 residues pruned to eliminate duplicates Z: 8 11.118 2.098 0.357 0.525 1.000 0.571 CB 1.440 Z: 10 14.548 1.843 0.722 0.831 0.778 0.556 CA 1.476 10 residues pruned to eliminate duplicates Z: 19 22.816 2.094 0.837 0.717 0.833 0.667 CB 1.379 19 residues pruned to eliminate duplicates Z: 6 3.858 2.061 -0.130 0.298 0.800 0.600 CB 1.507 6 residues pruned to eliminate duplicates Z: 38 55.514 2.489 0.738 0.622 0.946 0.703 CB 1.988 38 residues pruned to eliminate duplicates Z: 24 49.263 2.370 0.651 0.922 1.000 0.826 CB 1.846 24 residues pruned to eliminate duplicates Z: 11 19.453 2.273 0.557 0.541 1.000 0.600 CB 1.671 11 residues pruned to eliminate duplicates Z: 17 14.936 1.799 0.593 0.534 0.875 0.500 CA 1.440 17 residues pruned to eliminate duplicates Z: 49 62.055 2.400 0.931 0.724 0.896 0.625 CB 1.763 49 residues pruned to eliminate duplicates Z: 8 7.248 1.788 0.223 0.710 0.857 0.571 CA 1.208 8 residues pruned to eliminate duplicates Z: 12 23.110 2.304 0.394 0.843 1.000 1.000 CA 1.616 12 residues pruned to eliminate duplicates Z: 18 21.829 2.191 0.547 0.635 0.882 0.765 CB 1.560 18 residues pruned to eliminate duplicates Z: 17 44.188 2.293 0.991 0.879 1.000 0.875 CB 1.755 17 residues pruned to eliminate duplicates Z: 16 24.589 2.101 0.411 0.918 1.000 0.933 CB 1.510 16 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 4.453 1.616 0.873 0.294 0.800 0.400 CA 1.037 6 residues pruned to eliminate duplicates Z: 17 17.765 2.213 0.496 0.538 0.812 0.562 CB 1.590 25 residues pruned to eliminate duplicates Z: 16 26.911 2.353 0.724 0.586 0.933 0.667 CB 1.691 16 residues pruned to eliminate duplicates Z: 16 20.594 2.365 0.497 0.536 0.867 0.600 CB 1.673 16 residues pruned to eliminate duplicates Z: 16 26.776 2.368 0.724 0.592 0.933 0.667 CB 1.662 16 residues pruned to eliminate duplicates Z: 18 21.206 2.174 0.764 0.508 0.882 0.588 CB 1.508 18 residues pruned to eliminate duplicates Z: 16 24.442 2.366 0.609 0.588 0.933 0.733 CB 1.633 16 residues pruned to eliminate duplicates Z: 16 19.017 2.261 0.628 0.471 0.867 0.467 CB 1.584 16 residues pruned to eliminate duplicates Z: 15 26.993 2.414 0.713 0.616 0.929 0.643 CB 1.683 15 residues pruned to eliminate duplicates Z: 8 21.633 2.424 0.564 0.672 1.000 0.857 CA 1.841 8 residues pruned to eliminate duplicates Z: 10 16.066 2.095 0.616 0.500 1.000 0.667 CA 1.581 10 residues pruned to eliminate duplicates Z: 16 25.201 2.372 0.612 0.575 0.933 0.600 CB 1.696 16 residues pruned to eliminate duplicates Z: 16 25.258 2.358 0.659 0.583 0.933 0.667 CB 1.649 16 residues pruned to eliminate duplicates Z: 61 77.977 2.512 0.811 0.710 0.950 0.700 CB 1.925 61 residues pruned to eliminate duplicates Z: 75 77.915 2.499 0.789 0.647 0.932 0.662 CB 1.895 75 residues pruned to eliminate duplicates Z: 77 71.101 2.444 0.773 0.619 0.908 0.711 CB 1.852 77 residues pruned to eliminate duplicates Z: 60 84.124 2.559 0.863 0.738 0.949 0.712 CB 1.954 60 residues pruned to eliminate duplicates Z: 75 73.253 2.467 0.820 0.652 0.892 0.622 CB 1.846 75 residues pruned to eliminate duplicates Z: 60 81.311 2.536 0.821 0.722 0.966 0.695 CB 1.941 60 residues pruned to eliminate duplicates Z: 60 78.951 2.527 0.877 0.684 0.949 0.661 CB 1.928 60 residues pruned to eliminate duplicates Z: 74 79.639 2.512 0.815 0.627 0.945 0.685 CB 1.918 74 residues pruned to eliminate duplicates Z: 60 91.005 2.538 1.053 0.711 0.966 0.644 CB 1.944 60 residues pruned to eliminate duplicates Z: 64 77.440 2.493 0.953 0.653 0.905 0.651 CB 1.921 64 residues pruned to eliminate duplicates Z: 63 84.982 2.494 1.032 0.699 0.952 0.645 CB 1.866 63 residues pruned to eliminate duplicates Z: 24 61.881 2.528 0.978 0.935 0.957 0.870 CB 1.880 24 residues pruned to eliminate duplicates Z: 60 76.206 2.513 0.913 0.686 0.915 0.678 CB 1.902 60 residues pruned to eliminate duplicates Z: 61 84.362 2.514 0.911 0.730 0.950 0.683 CB 1.939 61 residues pruned to eliminate duplicates Z: 24 64.074 2.447 1.080 0.946 1.000 0.957 CB 1.816 24 residues pruned to eliminate duplicates Z: 60 85.060 2.520 0.954 0.722 0.983 0.729 CB 1.871 60 residues pruned to eliminate duplicates Z: 61 80.955 2.503 0.950 0.718 0.950 0.667 CB 1.850 61 residues pruned to eliminate duplicates Z: 60 86.889 2.527 0.939 0.734 0.966 0.695 CB 1.937 60 residues pruned to eliminate duplicates Z: 25 66.859 2.500 1.166 0.920 0.958 0.750 CB 1.852 25 residues pruned to eliminate duplicates Z: 75 79.548 2.479 0.912 0.631 0.932 0.662 CB 1.849 75 residues pruned to eliminate duplicates Z: 74 78.537 2.501 0.852 0.649 0.932 0.630 CB 1.854 74 residues pruned to eliminate duplicates Z: 24 58.591 2.474 1.005 0.930 0.957 0.783 CB 1.801 24 residues pruned to eliminate duplicates Z: 60 81.729 2.524 0.896 0.743 0.949 0.695 CB 1.884 60 residues pruned to eliminate duplicates Z: 61 69.017 2.442 0.890 0.647 0.917 0.500 CB 1.836 61 residues pruned to eliminate duplicates Z: 53 72.817 2.482 0.926 0.703 0.904 0.558 CB 1.943 53 residues pruned to eliminate duplicates Z: 62 79.402 2.503 0.845 0.711 0.951 0.721 CB 1.912 62 residues pruned to eliminate duplicates Z: 41 45.905 2.367 0.738 0.602 0.900 0.700 CB 1.779 41 residues pruned to eliminate duplicates Z: 41 39.587 2.348 0.623 0.557 0.850 0.575 CB 1.829 41 residues pruned to eliminate duplicates Z: 40 51.322 2.435 0.818 0.589 0.897 0.590 CB 1.900 40 residues pruned to eliminate duplicates Z: 53 57.589 2.449 0.811 0.549 0.923 0.712 CB 1.859 53 residues pruned to eliminate duplicates Z: 71 69.396 2.479 0.857 0.603 0.871 0.614 CB 1.875 71 residues pruned to eliminate duplicates Z: 60 82.818 2.533 0.888 0.731 0.966 0.780 CB 1.895 60 residues pruned to eliminate duplicates Z: 22 29.898 2.359 0.684 0.539 0.905 0.667 CA 1.746 22 residues pruned to eliminate duplicates Z: 75 81.182 2.496 0.917 0.633 0.932 0.662 CB 1.868 75 residues pruned to eliminate duplicates Z: 61 85.284 2.515 0.887 0.735 0.967 0.733 CB 1.944 61 residues pruned to eliminate duplicates Z: 60 75.933 2.493 0.937 0.707 0.915 0.610 CB 1.853 60 residues pruned to eliminate duplicates Z: 60 86.165 2.525 0.924 0.758 0.949 0.695 CB 1.934 60 residues pruned to eliminate duplicates Z: 53 55.363 2.464 0.757 0.512 0.942 0.577 CB 1.859 53 residues pruned to eliminate duplicates Z: 53 56.383 2.465 0.800 0.488 0.942 0.577 CB 1.893 53 residues pruned to eliminate duplicates Z: 60 89.875 2.553 0.960 0.724 0.983 0.678 CB 1.942 60 residues pruned to eliminate duplicates Z: 82 66.558 2.356 0.941 0.556 0.901 0.617 CB 1.701 70 residues pruned to eliminate duplicates Z: 6 8.345 1.943 0.554 0.581 0.800 0.600 CB 1.429 6 residues pruned to eliminate duplicates Z: 76 78.780 2.473 0.936 0.614 0.920 0.693 CB 1.854 46 residues pruned to eliminate duplicates Z: 24 34.435 2.230 0.946 0.755 0.826 0.565 CB 1.596 24 residues pruned to eliminate duplicates Z: 74 82.630 2.513 0.938 0.625 0.932 0.644 CB 1.895 76 residues pruned to eliminate duplicates Z: 12 26.964 2.392 0.860 0.824 0.909 0.455 CB 1.519 12 residues pruned to eliminate duplicates Z: 75 78.287 2.463 0.888 0.660 0.919 0.689 CB 1.836 75 residues pruned to eliminate duplicates Z: 42 48.127 2.410 0.797 0.556 0.927 0.634 CB 1.773 42 residues pruned to eliminate duplicates Z: 58 73.828 2.505 0.922 0.727 0.912 0.772 CB 1.815 58 residues pruned to eliminate duplicates Z: 53 53.946 2.496 0.753 0.506 0.904 0.673 CB 1.881 53 residues pruned to eliminate duplicates Z: 12 36.670 2.473 0.936 0.902 1.000 0.909 CB 1.648 12 residues pruned to eliminate duplicates Z: 73 75.177 2.462 0.955 0.613 0.917 0.694 CB 1.805 73 residues pruned to eliminate duplicates Z: 60 88.253 2.549 0.918 0.727 0.983 0.780 CB 1.948 60 residues pruned to eliminate duplicates Z: 39 56.359 2.495 0.782 0.605 0.947 0.763 CB 1.963 39 residues pruned to eliminate duplicates Z: 42 50.788 2.358 0.814 0.587 0.927 0.683 CB 1.840 42 residues pruned to eliminate duplicates Z: 57 48.988 2.358 0.697 0.497 0.911 0.643 CB 1.801 57 residues pruned to eliminate duplicates Z: 58 80.602 2.496 1.020 0.711 0.930 0.684 CB 1.880 58 residues pruned to eliminate duplicates Z: 55 53.334 2.444 0.773 0.523 0.907 0.704 CB 1.803 55 residues pruned to eliminate duplicates Z: 18 20.407 2.255 0.717 0.398 0.824 0.529 CA 1.728 18 residues pruned to eliminate duplicates Z: 22 23.342 2.159 0.708 0.410 0.952 0.571 CA 1.594 22 residues pruned to eliminate duplicates Z: 75 88.458 2.507 0.892 0.660 0.986 0.743 CB 1.894 74 residues pruned to eliminate duplicates Z: 8 12.243 1.716 0.976 0.502 1.000 0.714 CB 1.362 8 residues pruned to eliminate duplicates Z: 35 48.227 2.446 0.974 0.499 0.941 0.706 CB 1.822 35 residues pruned to eliminate duplicates Z: 7 9.738 1.620 0.885 0.770 1.000 0.500 CA 1.025 7 residues pruned to eliminate duplicates Z: 75 90.807 2.518 0.950 0.670 0.973 0.703 CB 1.890 75 residues pruned to eliminate duplicates Z: 19 21.001 2.287 0.626 0.355 0.889 0.556 CB 1.751 19 residues pruned to eliminate duplicates Z: 75 82.987 2.499 0.923 0.647 0.932 0.743 CB 1.878 75 residues pruned to eliminate duplicates Z: 18 17.653 2.201 0.920 0.300 0.824 0.706 CA 1.539 18 residues pruned to eliminate duplicates Z: 74 80.926 2.446 0.982 0.652 0.945 0.712 CB 1.795 74 residues pruned to eliminate duplicates Z: 54 55.530 2.419 0.835 0.486 0.943 0.698 CB 1.847 54 residues pruned to eliminate duplicates Z: 73 69.305 2.428 0.910 0.561 0.917 0.681 CB 1.812 73 residues pruned to eliminate duplicates Z: 36 21.967 2.022 0.807 0.361 0.829 0.629 CB 1.424 36 residues pruned to eliminate duplicates Z: 21 27.804 2.033 0.780 0.693 0.950 0.600 CB 1.516 20 residues pruned to eliminate duplicates Z: 16 23.780 2.081 0.397 0.925 0.933 0.867 CB 1.588 16 residues pruned to eliminate duplicates Z: 35 27.888 2.055 0.708 0.575 0.882 0.647 CB 1.437 50 residues pruned to eliminate duplicates Z: 21 31.710 2.064 0.937 0.718 0.950 0.700 CB 1.533 Z: 15 32.044 2.184 0.783 0.891 1.000 0.714 CB 1.581 15 residues pruned to eliminate duplicates Z: 21 30.178 2.058 0.965 0.687 0.950 0.650 CB 1.480 21 residues pruned to eliminate duplicates Z: 14 36.778 2.352 0.941 0.906 0.923 0.615 CB 1.722 14 residues pruned to eliminate duplicates Z: 21 28.558 2.046 0.893 0.676 0.950 0.750 CB 1.476 21 residues pruned to eliminate duplicates Z: 34 32.794 2.087 0.800 0.609 0.909 0.667 CB 1.508 55 residues pruned to eliminate duplicates Z: 20 30.117 2.082 0.937 0.754 0.947 0.632 CB 1.442 Z: 16 33.237 2.137 0.799 0.922 1.000 0.733 CB 1.570 20 residues pruned to eliminate duplicates Z: 15 26.496 2.166 0.756 0.850 0.857 0.571 CB 1.610 15 residues pruned to eliminate duplicates Z: 17 33.581 2.099 0.840 0.867 1.000 0.812 CB 1.590 16 residues pruned to eliminate duplicates Z: 16 24.573 2.108 0.401 0.912 1.000 0.733 CB 1.522 Z: 17 24.035 2.107 0.554 0.839 0.938 0.688 CB 1.462 16 residues pruned to eliminate duplicates Z: 17 26.122 2.049 0.523 0.884 1.000 0.750 CB 1.512 16 residues pruned to eliminate duplicates Z: 16 25.846 2.129 0.387 0.926 1.000 0.867 CB 1.585 17 residues pruned to eliminate duplicates Z: 16 30.540 2.164 0.693 0.925 1.000 0.733 CB 1.511 17 residues pruned to eliminate duplicates Z: 17 21.797 2.108 0.274 0.940 1.000 0.688 CB 1.410 17 residues pruned to eliminate duplicates Z: 21 35.775 2.227 0.976 0.721 0.950 0.750 CB 1.567 16 residues pruned to eliminate duplicates Z: 16 31.737 2.217 0.953 0.913 0.933 0.600 CB 1.436 16 residues pruned to eliminate duplicates Z: 36 42.019 2.225 0.962 0.634 0.886 0.629 CB 1.620 57 residues pruned to eliminate duplicates Z: 37 34.593 2.180 0.874 0.596 0.861 0.611 CB 1.495 37 residues pruned to eliminate duplicates Z: 35 35.568 2.228 0.882 0.607 0.853 0.706 CB 1.541 35 residues pruned to eliminate duplicates Z: 36 35.773 2.203 0.829 0.615 0.914 0.600 CB 1.472 36 residues pruned to eliminate duplicates Z: 36 35.090 2.164 0.895 0.621 0.886 0.629 CB 1.457 36 residues pruned to eliminate duplicates Z: 36 39.401 2.198 0.931 0.627 0.914 0.686 CB 1.523 36 residues pruned to eliminate duplicates Z: 22 31.494 2.144 0.982 0.705 0.905 0.667 CB 1.483 Z: 6 5.097 1.756 0.834 0.355 0.800 0.800 CA 1.034 6 residues pruned to eliminate duplicates Z: 35 36.970 2.216 0.841 0.615 0.912 0.706 CB 1.529 57 residues pruned to eliminate duplicates Z: 36 37.238 2.246 0.762 0.627 0.886 0.686 CB 1.594 36 residues pruned to eliminate duplicates Z: 37 35.553 2.193 0.733 0.628 0.889 0.722 CB 1.555 37 residues pruned to eliminate duplicates Z: 36 36.058 2.191 0.824 0.619 0.886 0.629 CB 1.539 36 residues pruned to eliminate duplicates Z: 23 18.493 2.103 0.750 0.378 0.864 0.545 CB 1.412 23 residues pruned to eliminate duplicates Z: 36 37.411 2.209 0.803 0.629 0.914 0.629 CB 1.537 36 residues pruned to eliminate duplicates Z: 9 8.632 2.041 0.750 0.540 0.625 0.625 CB 1.314 Z: 6 5.072 1.939 0.296 0.249 1.000 0.400 CA 1.204 6 residues pruned to eliminate duplicates Z: 10 13.678 2.096 0.692 0.489 0.889 0.667 CB 1.462 10 residues pruned to eliminate duplicates Z: 17 25.236 2.254 0.889 0.594 0.875 0.625 CB 1.548 26 residues pruned to eliminate duplicates Z: 9 17.227 2.206 0.787 0.509 1.000 0.625 CB 1.532 9 residues pruned to eliminate duplicates Z: 75 84.109 2.516 0.877 0.664 0.932 0.743 CB 1.907 75 residues pruned to eliminate duplicates Z: 75 83.008 2.503 0.818 0.665 0.959 0.770 CB 1.898 75 residues pruned to eliminate duplicates Z: 26 51.281 2.441 0.880 0.852 0.920 0.800 CB 1.796 26 residues pruned to eliminate duplicates Z: 55 80.832 2.535 0.890 0.759 0.926 0.667 CB 1.969 55 residues pruned to eliminate duplicates Z: 25 67.240 2.452 1.140 0.926 1.000 0.792 CB 1.833 25 residues pruned to eliminate duplicates Z: 74 79.953 2.508 0.883 0.632 0.918 0.726 CB 1.907 74 residues pruned to eliminate duplicates Z: 75 82.770 2.491 0.915 0.634 0.946 0.662 CB 1.880 75 residues pruned to eliminate duplicates Z: 74 81.347 2.508 0.847 0.649 0.945 0.685 CB 1.892 74 residues pruned to eliminate duplicates Z: 75 82.503 2.502 0.897 0.651 0.919 0.622 CB 1.910 75 residues pruned to eliminate duplicates Z: 74 83.315 2.524 0.877 0.660 0.932 0.712 CB 1.905 74 residues pruned to eliminate duplicates Z: 60 84.685 2.528 0.966 0.738 0.932 0.712 CB 1.922 60 residues pruned to eliminate duplicates Z: 23 65.528 2.510 1.088 0.932 1.000 0.773 CB 1.862 23 residues pruned to eliminate duplicates Z: 60 79.013 2.519 0.816 0.730 0.949 0.695 CB 1.926 60 residues pruned to eliminate duplicates Z: 62 87.227 2.484 0.974 0.730 0.984 0.721 CB 1.883 62 residues pruned to eliminate duplicates Z: 75 78.249 2.491 0.894 0.648 0.905 0.662 CB 1.855 75 residues pruned to eliminate duplicates Z: 75 81.845 2.462 0.932 0.620 0.959 0.730 CB 1.861 75 residues pruned to eliminate duplicates Z: 75 79.902 2.499 0.911 0.642 0.905 0.716 CB 1.882 75 residues pruned to eliminate duplicates Z: 42 74.704 2.540 0.975 0.757 0.951 0.683 CB 1.946 42 residues pruned to eliminate duplicates Z: 73 87.207 2.540 0.945 0.668 0.931 0.667 CB 1.914 73 residues pruned to eliminate duplicates Z: 60 84.670 2.521 1.022 0.717 0.932 0.695 CB 1.906 60 residues pruned to eliminate duplicates Z: 61 88.122 2.509 0.987 0.741 0.967 0.683 CB 1.902 61 residues pruned to eliminate duplicates Z: 61 82.511 2.500 0.952 0.734 0.933 0.683 CB 1.894 61 residues pruned to eliminate duplicates Z: 75 81.888 2.492 0.914 0.622 0.946 0.635 CB 1.880 75 residues pruned to eliminate duplicates Z: 43 63.513 2.399 0.994 0.745 0.905 0.571 CB 1.818 43 residues pruned to eliminate duplicates Z: 21 32.953 2.351 0.805 0.507 0.950 0.600 CB 1.815 21 residues pruned to eliminate duplicates Z: 73 87.404 2.539 0.993 0.663 0.917 0.639 CB 1.909 73 residues pruned to eliminate duplicates Z: 60 88.003 2.544 0.953 0.726 0.966 0.746 CB 1.947 60 residues pruned to eliminate duplicates Z: 60 80.324 2.496 1.023 0.698 0.915 0.627 CB 1.889 60 residues pruned to eliminate duplicates Z: 72 67.020 2.410 0.846 0.592 0.915 0.676 CB 1.788 72 residues pruned to eliminate duplicates Z: 75 80.174 2.486 0.922 0.630 0.919 0.662 CB 1.880 75 residues pruned to eliminate duplicates Z: 74 91.509 2.516 0.980 0.674 0.959 0.630 CB 1.910 86 residues pruned to eliminate duplicates Z: 14 15.740 2.277 0.081 0.683 0.846 0.692 CA 1.771 14 residues pruned to eliminate duplicates Z: 60 89.395 2.528 0.992 0.757 0.949 0.729 CB 1.937 60 residues pruned to eliminate duplicates Z: 42 75.985 2.534 0.964 0.774 0.976 0.780 CB 1.918 42 residues pruned to eliminate duplicates Z: 54 49.066 2.409 0.804 0.504 0.849 0.604 CB 1.818 54 residues pruned to eliminate duplicates Z: 75 81.456 2.483 0.899 0.631 0.946 0.635 CB 1.877 75 residues pruned to eliminate duplicates Z: 60 84.490 2.521 0.954 0.725 0.932 0.729 CB 1.954 60 residues pruned to eliminate duplicates Z: 53 63.059 2.520 0.837 0.526 0.942 0.635 CB 1.953 53 residues pruned to eliminate duplicates Z: 75 87.351 2.478 0.992 0.653 0.959 0.635 CB 1.860 75 residues pruned to eliminate duplicates Z: 38 56.997 2.517 0.862 0.614 0.919 0.649 CB 1.953 38 residues pruned to eliminate duplicates Z: 75 87.040 2.500 0.920 0.656 0.959 0.716 CB 1.901 75 residues pruned to eliminate duplicates Z: 17 29.889 2.366 0.767 0.697 0.938 0.625 CB 1.593 17 residues pruned to eliminate duplicates Z: 73 93.792 2.526 0.994 0.694 0.958 0.722 CB 1.917 73 residues pruned to eliminate duplicates Z: 75 85.989 2.507 0.953 0.647 0.932 0.676 CB 1.908 75 residues pruned to eliminate duplicates Z: 58 79.000 2.454 1.046 0.699 0.947 0.561 CB 1.833 58 residues pruned to eliminate duplicates Z: 56 55.192 2.372 0.837 0.498 0.945 0.673 CB 1.810 56 residues pruned to eliminate duplicates Z: 72 74.077 2.451 0.887 0.630 0.930 0.620 CB 1.810 72 residues pruned to eliminate duplicates Z: 63 75.939 2.452 1.024 0.674 0.903 0.661 CB 1.833 63 residues pruned to eliminate duplicates Z: 76 84.461 2.487 0.859 0.679 0.960 0.760 CB 1.864 76 residues pruned to eliminate duplicates Z: 54 58.960 2.437 0.873 0.510 0.943 0.736 CB 1.862 54 residues pruned to eliminate duplicates Z: 54 53.192 2.420 0.751 0.533 0.925 0.660 CB 1.805 54 residues pruned to eliminate duplicates Z: 52 59.511 2.504 0.793 0.536 0.922 0.667 CB 1.945 52 residues pruned to eliminate duplicates Z: 75 86.789 2.517 0.892 0.671 0.932 0.716 CB 1.939 75 residues pruned to eliminate duplicates Z: 22 39.621 2.413 0.812 0.676 1.000 0.810 CB 1.681 22 residues pruned to eliminate duplicates Z: 75 86.942 2.496 0.970 0.645 0.946 0.716 CB 1.899 75 residues pruned to eliminate duplicates Z: 6 5.637 1.789 0.476 0.375 0.800 0.400 CB 1.364 6 residues pruned to eliminate duplicates Z: 74 84.847 2.520 0.911 0.649 0.932 0.753 CB 1.927 74 residues pruned to eliminate duplicates Z: 76 86.283 2.474 0.938 0.651 0.973 0.680 CB 1.856 76 residues pruned to eliminate duplicates Z: 45 46.931 2.366 0.838 0.513 0.932 0.659 CB 1.723 34 residues pruned to eliminate duplicates Z: 7 15.444 1.916 1.305 0.460 1.000 0.500 CB 1.487 7 residues pruned to eliminate duplicates Z: 19 29.708 2.352 0.967 0.438 0.889 0.667 CB 1.815 19 residues pruned to eliminate duplicates Z: 75 83.031 2.487 0.923 0.652 0.932 0.743 CB 1.879 75 residues pruned to eliminate duplicates Z: 6 5.509 1.881 0.754 0.600 0.600 0.400 CA 1.132 6 residues pruned to eliminate duplicates Z: 53 62.258 2.504 0.830 0.565 0.923 0.673 CB 1.916 53 residues pruned to eliminate duplicates Z: 54 56.060 2.429 0.920 0.505 0.906 0.717 CB 1.813 54 residues pruned to eliminate duplicates Z: 75 87.956 2.495 0.969 0.645 0.973 0.676 CB 1.868 75 residues pruned to eliminate duplicates Z: 75 83.758 2.488 0.962 0.644 0.932 0.743 CB 1.869 75 residues pruned to eliminate duplicates Z: 18 25.389 2.279 0.919 0.413 0.882 0.706 CA 1.748 18 residues pruned to eliminate duplicates Z: 18 18.101 2.124 0.937 0.265 0.824 0.588 CB 1.695 18 residues pruned to eliminate duplicates Z: 74 85.476 2.522 0.914 0.670 0.932 0.740 CB 1.902 74 residues pruned to eliminate duplicates 185 residues left after pruning, divided into chains as follows: A: 8 B: 76 C: 16 D: 85 CC for partial structure against native data = 35.04 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.538, Connect. = 0.734 for dens.mod. cycle 1 = 0.300, Contrast = 0.609, Connect. = 0.764 for dens.mod. cycle 2 = 0.300, Contrast = 0.729, Connect. = 0.799 for dens.mod. cycle 3 = 0.300, Contrast = 0.736, Connect. = 0.804 for dens.mod. cycle 4 = 0.300, Contrast = 0.748, Connect. = 0.808 for dens.mod. cycle 5 = 0.300, Contrast = 0.752, Connect. = 0.811 for dens.mod. cycle 6 = 0.300, Contrast = 0.758, Connect. = 0.813 for dens.mod. cycle 7 = 0.300, Contrast = 0.760, Connect. = 0.815 for dens.mod. cycle 8 = 0.300, Contrast = 0.762, Connect. = 0.816 for dens.mod. cycle 9 = 0.300, Contrast = 0.763, Connect. = 0.817 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1622 peaks > 0.5 sigma used to seed fragment search Space for about 333 unique residues taking solvent into account 316 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 37.442 2.493 0.997 0.849 1.000 0.727 CB 1.681 B: 12 36.159 2.465 0.869 0.901 1.000 0.818 CB 1.688 12 residues pruned to eliminate duplicates C: 11 39.728 2.606 0.791 0.921 1.000 1.000 CB 1.894 11 residues pruned to eliminate duplicates D: 12 30.705 2.501 0.885 0.826 0.909 0.909 CB 1.630 E: 24 58.062 2.492 0.781 0.937 1.000 0.913 CB 1.898 F: 13 29.824 2.316 0.864 0.863 1.000 0.833 CB 1.462 12 residues pruned to eliminate duplicates G: 25 55.773 2.487 0.805 0.887 1.000 0.792 CB 1.828 25 residues pruned to eliminate duplicates H: 24 52.337 2.484 0.746 0.891 0.957 0.870 CB 1.892 24 residues pruned to eliminate duplicates I: 25 55.482 2.480 0.757 0.885 1.000 0.708 CB 1.876 24 residues pruned to eliminate duplicates J: 24 63.383 2.433 1.119 0.939 1.000 0.696 CB 1.781 K: 24 53.063 2.369 0.866 0.941 0.957 0.826 CB 1.817 24 residues pruned to eliminate duplicates L: 24 58.627 2.453 0.900 0.926 1.000 0.870 CB 1.839 24 residues pruned to eliminate duplicates M: 24 56.728 2.472 0.974 0.908 0.957 0.739 CB 1.800 24 residues pruned to eliminate duplicates N: 70 66.228 2.426 0.776 0.641 0.928 0.652 CB 1.747 45 residues pruned to eliminate duplicates O: 24 48.136 2.462 0.516 0.943 1.000 0.826 CB 1.864 24 residues pruned to eliminate duplicates P: 12 32.068 2.492 0.730 0.863 1.000 0.909 CB 1.645 12 residues pruned to eliminate duplicates Q: 24 57.848 2.416 1.127 0.890 0.957 0.826 CB 1.765 24 residues pruned to eliminate duplicates R: 23 61.600 2.445 1.099 0.922 1.000 0.818 CB 1.800 23 residues pruned to eliminate duplicates S: 10 15.824 1.791 0.519 0.795 1.000 0.556 C 1.497 T: 24 46.076 2.419 0.531 0.925 1.000 0.913 CB 1.821 24 residues pruned to eliminate duplicates U: 18 26.008 2.074 0.314 0.884 1.000 0.824 CB 1.673 V: 24 60.922 2.495 0.895 0.921 1.000 0.870 CB 1.892 24 residues pruned to eliminate duplicates W: 24 62.177 2.550 0.926 0.931 0.957 0.826 CB 1.930 24 residues pruned to eliminate duplicates X: 16 28.744 2.256 0.578 0.920 0.867 0.867 CB 1.694 17 residues pruned to eliminate duplicates Y: 75 87.790 2.543 0.881 0.659 0.959 0.797 CB 1.919 48 residues pruned to eliminate duplicates Z: 25 57.449 2.421 0.877 0.933 1.000 0.875 CB 1.801 25 residues pruned to eliminate duplicates Z: 25 42.834 2.498 0.467 0.871 0.958 0.833 CB 1.816 25 residues pruned to eliminate duplicates Z: 24 54.757 2.437 0.904 0.940 1.000 0.913 CB 1.709 24 residues pruned to eliminate duplicates Z: 17 19.535 2.180 0.606 0.567 0.875 0.688 CB 1.494 Z: 10 15.152 2.093 0.672 0.534 0.889 0.556 CA 1.570 Z: 15 32.562 2.337 0.492 0.933 1.000 0.929 CB 1.741 15 residues pruned to eliminate duplicates Z: 12 30.330 2.476 0.736 0.861 1.000 0.818 CB 1.563 12 residues pruned to eliminate duplicates Z: 64 73.654 2.493 0.900 0.665 0.921 0.619 CB 1.827 64 residues pruned to eliminate duplicates Z: 13 27.773 2.351 0.593 0.810 1.000 1.000 CB 1.635 13 residues pruned to eliminate duplicates Z: 23 58.181 2.513 0.800 0.924 1.000 0.773 CB 1.925 23 residues pruned to eliminate duplicates Z: 8 14.748 1.943 0.660 0.809 0.857 0.714 CA 1.540 8 residues pruned to eliminate duplicates Z: 14 34.320 2.250 1.030 0.789 1.000 0.769 CB 1.617 14 residues pruned to eliminate duplicates Z: 25 58.766 2.420 0.979 0.910 1.000 0.792 CB 1.775 25 residues pruned to eliminate duplicates Z: 13 10.936 2.173 0.069 0.719 0.667 0.500 CB 1.671 13 residues pruned to eliminate duplicates Z: 6 13.794 2.030 0.574 0.835 1.000 0.800 N 1.446 6 residues pruned to eliminate duplicates Z: 24 58.042 2.521 0.804 0.937 1.000 0.826 CB 1.852 24 residues pruned to eliminate duplicates Z: 24 54.050 2.486 0.683 0.932 1.000 0.870 CB 1.882 24 residues pruned to eliminate duplicates Z: 25 57.013 2.461 0.753 0.927 1.000 0.917 CB 1.890 25 residues pruned to eliminate duplicates Z: 9 14.986 1.999 1.114 0.582 0.875 0.875 CB 1.323 9 residues pruned to eliminate duplicates Z: 24 56.190 2.398 1.144 0.894 0.913 0.826 CB 1.790 24 residues pruned to eliminate duplicates Z: 16 34.978 2.256 0.688 0.904 1.000 0.733 CB 1.690 16 residues pruned to eliminate duplicates Z: 24 49.766 2.458 0.600 0.930 1.000 0.913 CB 1.845 24 residues pruned to eliminate duplicates Z: 13 31.475 2.316 0.775 0.859 1.000 1.000 CB 1.627 13 residues pruned to eliminate duplicates Z: 24 49.718 2.416 0.708 0.922 1.000 0.826 CB 1.767 24 residues pruned to eliminate duplicates Z: 24 53.078 2.495 0.777 0.923 0.957 0.739 CB 1.833 24 residues pruned to eliminate duplicates Z: 60 85.724 2.566 0.826 0.723 0.983 0.780 CB 1.982 60 residues pruned to eliminate duplicates Z: 12 23.285 2.372 0.563 0.794 0.909 0.545 CB 1.609 12 residues pruned to eliminate duplicates Z: 24 61.226 2.512 0.909 0.931 1.000 0.739 CB 1.861 24 residues pruned to eliminate duplicates Z: 11 12.637 2.059 0.664 0.551 0.800 0.700 CB 1.387 11 residues pruned to eliminate duplicates Z: 16 33.844 2.231 0.786 0.908 0.933 0.400 CB 1.669 17 residues pruned to eliminate duplicates Z: 75 84.154 2.532 0.896 0.634 0.932 0.649 CB 1.928 75 residues pruned to eliminate duplicates Z: 23 53.472 2.425 0.911 0.941 0.955 0.818 CB 1.789 23 residues pruned to eliminate duplicates Z: 61 50.137 2.380 0.673 0.524 0.900 0.617 CB 1.765 47 residues pruned to eliminate duplicates Z: 25 54.780 2.469 0.786 0.901 1.000 0.792 CB 1.810 25 residues pruned to eliminate duplicates Z: 17 27.061 2.136 0.406 0.883 1.000 0.875 CB 1.629 16 residues pruned to eliminate duplicates Z: 24 57.516 2.441 1.008 0.923 1.000 0.826 CB 1.720 24 residues pruned to eliminate duplicates Z: 15 12.797 1.903 0.028 0.711 0.929 0.786 CB 1.554 15 residues pruned to eliminate duplicates Z: 12 30.965 2.348 0.893 0.823 1.000 0.818 CB 1.587 12 residues pruned to eliminate duplicates Z: 23 56.180 2.430 0.974 0.946 0.955 0.818 CB 1.809 23 residues pruned to eliminate duplicates Z: 13 27.047 2.312 0.950 0.874 0.833 0.833 CB 1.512 13 residues pruned to eliminate duplicates Z: 12 30.741 2.485 0.669 0.868 1.000 0.909 CB 1.634 12 residues pruned to eliminate duplicates Z: 23 28.375 2.319 1.091 0.314 0.909 0.545 CB 1.687 23 residues pruned to eliminate duplicates Z: 23 47.020 2.436 0.679 0.940 1.000 0.909 CB 1.703 23 residues pruned to eliminate duplicates Z: 24 60.625 2.463 0.994 0.941 1.000 0.870 CB 1.786 24 residues pruned to eliminate duplicates Z: 24 44.909 2.406 0.507 0.936 1.000 0.957 CB 1.798 24 residues pruned to eliminate duplicates Z: 23 60.104 2.486 1.078 0.903 1.000 0.818 CB 1.768 23 residues pruned to eliminate duplicates Z: 41 79.602 2.530 1.006 0.789 1.000 0.800 CB 1.925 41 residues pruned to eliminate duplicates Z: 75 85.427 2.509 0.931 0.624 0.959 0.595 CB 1.901 75 residues pruned to eliminate duplicates Z: 24 56.960 2.489 0.803 0.925 0.957 0.739 CB 1.942 24 residues pruned to eliminate duplicates Z: 13 24.889 2.320 0.534 0.833 1.000 0.917 CB 1.514 13 residues pruned to eliminate duplicates Z: 13 27.449 2.329 0.740 0.869 0.917 0.833 CB 1.557 13 residues pruned to eliminate duplicates Z: 9 17.071 1.953 0.640 0.738 0.875 0.625 CA 1.740 9 residues pruned to eliminate duplicates Z: 15 34.346 2.324 0.828 0.930 0.857 0.786 CB 1.763 15 residues pruned to eliminate duplicates Z: 75 85.325 2.522 0.931 0.639 0.959 0.676 CB 1.864 75 residues pruned to eliminate duplicates Z: 25 62.711 2.509 0.912 0.906 1.000 0.833 CB 1.897 25 residues pruned to eliminate duplicates Z: 16 31.565 2.196 0.650 0.906 1.000 0.533 CB 1.600 17 residues pruned to eliminate duplicates Z: 15 36.610 2.378 0.531 0.922 1.000 0.929 CB 1.890 15 residues pruned to eliminate duplicates Z: 60 67.106 2.429 0.790 0.686 0.949 0.610 CB 1.786 60 residues pruned to eliminate duplicates Z: 13 26.802 2.296 0.532 0.818 1.000 0.917 CB 1.669 13 residues pruned to eliminate duplicates Z: 12 33.651 2.458 0.864 0.869 1.000 0.818 CB 1.617 12 residues pruned to eliminate duplicates Z: 12 22.393 2.383 0.883 0.797 0.727 0.364 CB 1.595 12 residues pruned to eliminate duplicates Z: 24 58.481 2.503 0.760 0.937 1.000 0.870 CB 1.927 24 residues pruned to eliminate duplicates Z: 16 37.219 2.234 0.861 0.941 0.933 0.667 CB 1.719 16 residues pruned to eliminate duplicates Z: 10 13.845 1.766 0.651 0.770 0.889 0.667 CA 1.402 10 residues pruned to eliminate duplicates Z: 11 16.979 1.801 0.562 0.812 1.000 0.400 CA 1.455 11 residues pruned to eliminate duplicates Z: 9 13.716 2.023 0.376 0.825 0.875 0.875 CA 1.504 9 residues pruned to eliminate duplicates Z: 17 28.659 2.225 0.460 0.914 1.000 0.875 CB 1.559 17 residues pruned to eliminate duplicates Z: 24 52.060 2.460 0.642 0.941 0.957 0.913 CB 1.949 24 residues pruned to eliminate duplicates Z: 25 59.774 2.504 0.956 0.891 1.000 0.833 CB 1.791 25 residues pruned to eliminate duplicates Z: 61 70.424 2.385 0.878 0.728 0.950 0.600 CB 1.739 61 residues pruned to eliminate duplicates Z: 24 61.374 2.579 0.846 0.933 1.000 0.870 CB 1.875 24 residues pruned to eliminate duplicates Z: 85 69.054 2.448 0.744 0.591 0.905 0.643 CB 1.789 85 residues pruned to eliminate duplicates Z: 24 49.727 2.426 0.614 0.919 1.000 0.783 CA 1.866 24 residues pruned to eliminate duplicates Z: 54 51.511 2.427 0.728 0.520 0.906 0.623 CB 1.827 54 residues pruned to eliminate duplicates Z: 75 87.894 2.559 0.871 0.651 0.959 0.676 CB 1.933 75 residues pruned to eliminate duplicates Z: 24 50.902 2.491 0.668 0.942 1.000 0.826 CB 1.772 24 residues pruned to eliminate duplicates Z: 23 51.488 2.457 0.695 0.946 1.000 0.955 CB 1.823 23 residues pruned to eliminate duplicates Z: 23 50.500 2.431 0.708 0.935 1.000 0.909 CB 1.807 23 residues pruned to eliminate duplicates Z: 24 48.784 2.387 0.659 0.918 0.957 0.783 CB 1.895 24 residues pruned to eliminate duplicates Z: 26 45.012 2.447 0.640 0.831 0.960 0.840 CB 1.756 26 residues pruned to eliminate duplicates Z: 24 43.986 2.402 0.568 0.908 0.957 0.783 CB 1.809 24 residues pruned to eliminate duplicates Z: 12 31.687 2.443 0.861 0.836 1.000 0.818 CB 1.573 12 residues pruned to eliminate duplicates Z: 75 76.300 2.509 0.801 0.635 0.932 0.635 CB 1.855 75 residues pruned to eliminate duplicates Z: 6 12.028 1.955 0.748 0.747 1.000 0.800 CB 1.262 6 residues pruned to eliminate duplicates Z: 24 60.773 2.426 1.006 0.921 1.000 0.826 CB 1.833 24 residues pruned to eliminate duplicates Z: 52 49.966 2.495 0.744 0.492 0.882 0.490 CB 1.838 52 residues pruned to eliminate duplicates Z: 9 13.070 1.862 1.022 0.789 0.750 0.500 CB 1.269 9 residues pruned to eliminate duplicates Z: 22 58.563 2.589 0.824 0.939 1.000 0.857 CB 1.881 22 residues pruned to eliminate duplicates Z: 10 10.770 1.817 0.227 0.706 0.889 0.667 CA 1.502 10 residues pruned to eliminate duplicates Z: 75 56.574 2.346 0.743 0.530 0.919 0.581 CB 1.700 75 residues pruned to eliminate duplicates Z: 39 69.715 2.503 0.927 0.767 0.947 0.658 CB 1.953 39 residues pruned to eliminate duplicates Z: 24 50.263 2.428 0.747 0.910 1.000 0.696 CB 1.752 24 residues pruned to eliminate duplicates Z: 24 50.350 2.484 0.688 0.925 0.957 0.913 CB 1.837 24 residues pruned to eliminate duplicates Z: 7 9.087 2.245 0.574 0.354 0.833 0.667 CB 1.474 7 residues pruned to eliminate duplicates Z: 11 22.868 2.310 0.686 0.722 0.900 0.400 CB 1.688 11 residues pruned to eliminate duplicates Z: 25 52.562 2.448 0.733 0.885 1.000 0.708 CB 1.826 25 residues pruned to eliminate duplicates Z: 24 54.886 2.445 0.837 0.948 1.000 0.913 CB 1.759 24 residues pruned to eliminate duplicates Z: 8 19.555 2.339 1.070 0.429 1.000 0.571 CB 1.644 8 residues pruned to eliminate duplicates Z: 15 20.523 1.906 0.561 0.913 1.000 0.714 CB 1.305 Z: 61 81.612 2.528 0.869 0.747 0.967 0.767 CB 1.850 61 residues pruned to eliminate duplicates Z: 18 30.711 2.093 0.641 0.889 0.941 0.765 CB 1.659 18 residues pruned to eliminate duplicates Z: 23 56.466 2.507 1.034 0.927 0.955 0.773 CB 1.733 23 residues pruned to eliminate duplicates Z: 68 79.257 2.480 0.930 0.657 0.925 0.627 CB 1.889 68 residues pruned to eliminate duplicates Z: 18 21.272 2.274 0.805 0.416 0.882 0.588 CA 1.555 18 residues pruned to eliminate duplicates Z: 39 65.016 2.447 0.991 0.725 0.921 0.789 CB 1.920 39 residues pruned to eliminate duplicates Z: 12 17.796 2.094 0.603 0.748 0.818 0.545 CB 1.566 12 residues pruned to eliminate duplicates Z: 25 59.066 2.480 0.938 0.908 0.958 0.750 CB 1.860 25 residues pruned to eliminate duplicates Z: 7 7.129 1.915 0.711 0.345 0.833 0.833 CB 1.261 7 residues pruned to eliminate duplicates Z: 16 19.900 2.125 0.768 0.609 0.867 0.667 CB 1.422 17 residues pruned to eliminate duplicates Z: 9 10.032 1.857 0.506 0.559 0.875 0.500 CB 1.369 9 residues pruned to eliminate duplicates Z: 13 27.924 2.291 0.793 0.880 0.917 0.917 CB 1.551 13 residues pruned to eliminate duplicates Z: 65 76.059 2.446 0.901 0.687 0.938 0.703 CB 1.838 65 residues pruned to eliminate duplicates Z: 38 35.692 2.321 0.657 0.520 0.838 0.649 CB 1.785 38 residues pruned to eliminate duplicates Z: 24 41.076 2.369 0.767 0.882 0.826 0.696 CB 1.792 24 residues pruned to eliminate duplicates Z: 19 25.432 2.254 0.887 0.408 1.000 0.611 CB 1.551 18 residues pruned to eliminate duplicates Z: 16 21.407 2.212 0.557 0.615 0.933 0.667 CB 1.542 16 residues pruned to eliminate duplicates Z: 63 66.188 2.427 0.801 0.673 0.903 0.645 CB 1.815 63 residues pruned to eliminate duplicates Z: 54 59.498 2.482 0.828 0.550 0.925 0.585 CB 1.856 54 residues pruned to eliminate duplicates Z: 11 35.500 2.490 0.993 0.881 1.000 0.800 CB 1.638 11 residues pruned to eliminate duplicates Z: 17 16.996 2.142 0.499 0.514 0.938 0.562 CB 1.393 17 residues pruned to eliminate duplicates Z: 22 64.059 2.527 1.100 0.947 1.000 0.810 CB 1.820 22 residues pruned to eliminate duplicates Z: 16 18.349 1.894 0.484 0.915 1.000 0.800 CB 1.191 16 residues pruned to eliminate duplicates Z: 23 62.729 2.541 0.955 0.940 1.000 0.818 CB 1.869 23 residues pruned to eliminate duplicates Z: 13 20.673 2.271 0.585 0.832 0.917 0.833 CB 1.357 13 residues pruned to eliminate duplicates Z: 13 26.870 2.541 0.609 0.520 0.917 0.667 CA 2.030 13 residues pruned to eliminate duplicates Z: 17 15.372 2.087 0.536 0.534 0.750 0.500 CB 1.546 17 residues pruned to eliminate duplicates Z: 14 21.183 1.948 0.597 0.915 1.000 0.769 CB 1.334 15 residues pruned to eliminate duplicates Z: 6 11.560 1.891 0.791 0.702 1.000 0.600 CB 1.270 6 residues pruned to eliminate duplicates Z: 6 11.497 1.871 0.641 0.829 1.000 1.000 CA 1.260 6 residues pruned to eliminate duplicates Z: 14 27.368 1.974 0.943 0.920 1.000 0.692 CB 1.393 14 residues pruned to eliminate duplicates Z: 24 57.182 2.443 0.917 0.953 1.000 0.913 CB 1.753 24 residues pruned to eliminate duplicates Z: 24 55.377 2.454 0.776 0.934 1.000 0.957 CB 1.847 24 residues pruned to eliminate duplicates Z: 6 7.568 2.068 0.254 0.667 0.800 0.800 CB 1.398 7 residues pruned to eliminate duplicates Z: 15 27.968 2.273 0.372 0.908 1.000 0.857 CB 1.702 15 residues pruned to eliminate duplicates Z: 14 26.405 1.939 0.886 0.945 1.000 0.923 CA 1.386 14 residues pruned to eliminate duplicates Z: 11 34.673 2.583 0.722 0.928 1.000 1.000 CB 1.727 11 residues pruned to eliminate duplicates Z: 16 22.986 1.837 0.776 0.906 1.000 0.733 CB 1.294 16 residues pruned to eliminate duplicates Z: 37 66.884 2.533 0.900 0.800 0.972 0.806 CB 1.833 37 residues pruned to eliminate duplicates Z: 15 21.827 2.216 0.620 0.625 1.000 0.643 CB 1.444 15 residues pruned to eliminate duplicates Z: 23 46.721 2.496 0.431 0.942 1.000 1.000 CB 1.934 23 residues pruned to eliminate duplicates Z: 15 17.025 2.106 0.551 0.652 0.857 0.571 CB 1.410 15 residues pruned to eliminate duplicates Z: 23 53.235 2.475 0.849 0.930 0.955 0.773 CB 1.817 23 residues pruned to eliminate duplicates Z: 22 25.089 2.039 0.881 0.703 0.810 0.571 CB 1.466 22 residues pruned to eliminate duplicates Z: 23 47.204 2.478 0.590 0.928 1.000 1.000 CB 1.788 23 residues pruned to eliminate duplicates Z: 75 83.360 2.520 0.836 0.639 0.959 0.743 CB 1.917 75 residues pruned to eliminate duplicates Z: 7 15.586 2.141 0.343 0.851 1.000 0.833 CB 1.638 7 residues pruned to eliminate duplicates Z: 11 13.686 1.941 1.005 0.400 0.900 0.700 CA 1.373 12 residues pruned to eliminate duplicates Z: 10 36.312 2.648 0.738 0.909 1.000 1.000 CB 1.866 10 residues pruned to eliminate duplicates Z: 18 43.777 2.424 0.787 0.923 0.941 0.882 CA 1.830 18 residues pruned to eliminate duplicates Z: 24 58.892 2.413 1.071 0.936 1.000 0.478 CB 1.711 24 residues pruned to eliminate duplicates Z: 6 3.711 1.575 -0.199 0.831 0.800 0.600 CB 1.235 6 residues pruned to eliminate duplicates Z: 16 21.779 2.196 0.503 0.607 1.000 0.600 CB 1.540 16 residues pruned to eliminate duplicates Z: 7 14.707 1.950 0.599 0.738 1.000 0.667 C 1.556 7 residues pruned to eliminate duplicates Z: 11 36.302 2.563 0.686 0.909 1.000 0.900 CB 1.885 11 residues pruned to eliminate duplicates Z: 12 25.352 2.464 0.749 0.799 0.909 0.818 CB 1.502 12 residues pruned to eliminate duplicates Z: 7 9.181 1.990 0.748 0.564 0.667 0.667 CA 1.519 7 residues pruned to eliminate duplicates Z: 14 17.820 1.976 0.487 0.911 0.923 0.769 CB 1.291 14 residues pruned to eliminate duplicates Z: 59 62.355 2.443 0.753 0.645 0.948 0.741 CB 1.761 59 residues pruned to eliminate duplicates Z: 18 24.449 1.994 0.812 0.754 0.941 0.765 CB 1.390 14 residues pruned to eliminate duplicates Z: 14 8.246 1.597 0.330 0.481 0.923 0.538 CB 1.189 14 residues pruned to eliminate duplicates Z: 42 44.335 2.384 0.623 0.612 0.927 0.634 CB 1.737 42 residues pruned to eliminate duplicates Z: 19 20.462 2.020 1.098 0.400 0.889 0.667 CB 1.423 19 residues pruned to eliminate duplicates Z: 14 21.523 1.994 0.617 0.885 0.923 0.923 CA 1.448 13 residues pruned to eliminate duplicates Z: 14 20.624 1.965 0.436 0.914 1.000 0.923 CB 1.433 14 residues pruned to eliminate duplicates Z: 25 61.882 2.378 1.213 0.933 0.917 0.750 CB 1.827 25 residues pruned to eliminate duplicates Z: 61 77.513 2.486 0.841 0.725 0.950 0.717 CB 1.879 61 residues pruned to eliminate duplicates Z: 15 28.180 2.135 0.864 0.696 1.000 0.786 CB 1.583 15 residues pruned to eliminate duplicates Z: 16 27.781 2.145 0.688 0.859 0.933 0.467 CB 1.562 16 residues pruned to eliminate duplicates Z: 30 25.432 2.232 0.608 0.476 0.862 0.793 CB 1.564 37 residues pruned to eliminate duplicates Z: 16 15.678 2.107 0.620 0.372 0.867 0.533 CB 1.569 16 residues pruned to eliminate duplicates Z: 16 16.975 2.180 0.481 0.518 0.933 0.533 CB 1.429 16 residues pruned to eliminate duplicates Z: 10 19.661 2.078 0.714 0.865 0.889 0.556 CB 1.517 10 residues pruned to eliminate duplicates Z: 17 15.821 2.012 0.613 0.487 0.875 0.562 CB 1.410 17 residues pruned to eliminate duplicates Z: 34 69.970 2.572 0.940 0.805 1.000 0.758 CB 1.870 34 residues pruned to eliminate duplicates Z: 84 73.649 2.450 0.752 0.577 0.976 0.675 CB 1.792 16 residues pruned to eliminate duplicates Z: 24 59.234 2.434 0.934 0.948 1.000 0.870 CB 1.812 24 residues pruned to eliminate duplicates Z: 25 45.060 2.325 0.668 0.911 1.000 0.708 CB 1.681 25 residues pruned to eliminate duplicates Z: 19 24.180 1.940 0.893 0.719 0.944 0.611 CB 1.348 19 residues pruned to eliminate duplicates Z: 6 10.076 2.202 -0.015 0.830 1.000 0.800 CB 1.562 6 residues pruned to eliminate duplicates Z: 16 20.475 2.162 0.197 0.900 0.933 0.667 CB 1.564 16 residues pruned to eliminate duplicates Z: 54 72.007 2.524 0.829 0.742 0.943 0.811 CB 1.829 54 residues pruned to eliminate duplicates Z: 60 66.566 2.458 0.792 0.654 0.932 0.678 CB 1.829 6 residues pruned to eliminate duplicates Z: 24 51.204 2.452 0.595 0.933 1.000 0.957 CB 1.904 24 residues pruned to eliminate duplicates Z: 8 10.934 1.959 0.617 0.633 0.857 0.714 CB 1.343 8 residues pruned to eliminate duplicates Z: 7 9.106 1.969 0.467 0.673 1.000 0.833 CB 1.097 Z: 86 77.791 2.406 0.888 0.605 0.929 0.612 CB 1.809 86 residues pruned to eliminate duplicates Z: 62 76.971 2.538 0.769 0.718 0.967 0.705 CB 1.863 62 residues pruned to eliminate duplicates Z: 7 9.007 2.058 0.205 0.760 0.833 0.500 CB 1.412 7 residues pruned to eliminate duplicates Z: 23 53.711 2.445 0.882 0.933 0.955 0.773 CB 1.819 23 residues pruned to eliminate duplicates Z: 25 56.937 2.434 1.106 0.875 0.917 0.750 CB 1.798 25 residues pruned to eliminate duplicates Z: 7 6.248 1.618 0.311 0.843 1.000 0.833 CB 0.895 7 residues pruned to eliminate duplicates Z: 39 48.111 2.432 0.801 0.575 0.921 0.605 CB 1.799 39 residues pruned to eliminate duplicates Z: 15 19.366 2.084 0.441 0.691 0.929 0.643 CB 1.560 22 residues pruned to eliminate duplicates Z: 16 20.798 2.183 0.773 0.623 0.867 0.667 CB 1.426 16 residues pruned to eliminate duplicates Z: 14 15.704 1.840 0.424 0.792 0.846 0.615 CA 1.521 14 residues pruned to eliminate duplicates Z: 24 46.864 2.389 0.832 0.919 0.957 0.696 CB 1.645 24 residues pruned to eliminate duplicates Z: 23 48.199 2.466 0.643 0.939 1.000 0.955 CB 1.763 23 residues pruned to eliminate duplicates Z: 25 43.816 2.391 0.622 0.884 0.958 0.875 CB 1.738 25 residues pruned to eliminate duplicates Z: 24 50.852 2.420 0.629 0.929 1.000 0.957 CB 1.883 24 residues pruned to eliminate duplicates Z: 7 8.136 1.878 0.896 0.568 0.833 0.667 CA 1.048 7 residues pruned to eliminate duplicates Z: 18 40.908 2.437 0.619 0.916 1.000 0.941 CB 1.777 18 residues pruned to eliminate duplicates Z: 16 21.955 2.194 0.060 0.940 1.000 1.000 CA 1.693 16 residues pruned to eliminate duplicates Z: 15 29.051 2.256 0.475 0.901 1.000 0.857 CB 1.666 15 residues pruned to eliminate duplicates Z: 9 13.310 2.062 0.516 0.554 0.875 0.500 CB 1.632 5 residues pruned to eliminate duplicates Z: 15 31.340 2.287 0.532 0.919 1.000 0.857 CB 1.685 15 residues pruned to eliminate duplicates Z: 14 32.744 2.162 0.944 0.854 1.000 0.615 CB 1.596 14 residues pruned to eliminate duplicates Z: 14 27.790 2.159 0.998 0.834 1.000 0.769 CB 1.340 14 residues pruned to eliminate duplicates Z: 65 61.717 2.440 0.699 0.636 0.953 0.719 CB 1.719 65 residues pruned to eliminate duplicates Z: 14 24.732 1.960 0.792 0.923 1.000 0.615 CB 1.372 13 residues pruned to eliminate duplicates Z: 21 30.404 2.113 0.795 0.719 0.950 0.550 CB 1.548 21 residues pruned to eliminate duplicates Z: 15 14.873 1.913 0.696 0.582 0.857 0.643 CB 1.321 15 residues pruned to eliminate duplicates Z: 13 21.127 1.963 0.635 0.919 1.000 0.750 CB 1.340 13 residues pruned to eliminate duplicates Z: 8 22.441 2.179 0.573 0.868 1.000 0.714 CA 1.809 8 residues pruned to eliminate duplicates Z: 23 45.673 2.486 0.594 0.910 0.955 0.864 CB 1.827 23 residues pruned to eliminate duplicates Z: 72 64.474 2.447 0.855 0.565 0.901 0.704 CB 1.757 72 residues pruned to eliminate duplicates Z: 20 18.510 2.345 0.480 0.310 0.895 0.474 CA 1.688 10 residues pruned to eliminate duplicates Z: 14 16.014 1.873 0.261 0.916 1.000 0.923 CB 1.328 14 residues pruned to eliminate duplicates Z: 8 8.532 1.590 0.592 0.823 1.000 0.857 CA 0.963 8 residues pruned to eliminate duplicates Z: 35 62.078 2.455 0.935 0.738 0.971 0.676 CB 1.865 35 residues pruned to eliminate duplicates Z: 7 4.115 1.594 0.199 0.222 0.833 0.500 O 1.460 7 residues pruned to eliminate duplicates Z: 51 71.277 2.560 0.723 0.748 0.960 0.780 CB 1.908 51 residues pruned to eliminate duplicates Z: 7 8.259 1.660 0.689 0.621 0.833 0.833 CB 1.288 Z: 15 35.577 2.305 0.744 0.901 1.000 0.714 CB 1.689 16 residues pruned to eliminate duplicates Z: 18 25.077 2.452 0.759 0.379 0.941 0.765 CB 1.706 19 residues pruned to eliminate duplicates Z: 8 12.583 1.944 0.838 0.569 0.857 0.286 CA 1.452 8 residues pruned to eliminate duplicates Z: 11 28.082 2.379 0.729 0.806 1.000 0.800 CA 1.653 11 residues pruned to eliminate duplicates Z: 52 50.493 2.446 0.773 0.487 0.902 0.608 CB 1.831 52 residues pruned to eliminate duplicates Z: 8 7.466 1.673 0.861 0.332 1.000 0.857 CA 1.089 8 residues pruned to eliminate duplicates Z: 19 48.766 2.356 0.938 0.884 1.000 0.778 CB 1.819 19 residues pruned to eliminate duplicates Z: 8 11.549 1.968 0.385 0.689 1.000 0.714 CB 1.347 8 residues pruned to eliminate duplicates Z: 17 20.576 2.167 0.821 0.550 0.875 0.500 CB 1.418 17 residues pruned to eliminate duplicates Z: 16 18.065 2.110 0.563 0.556 0.867 0.533 CB 1.546 16 residues pruned to eliminate duplicates Z: 8 15.484 2.071 0.904 0.720 0.714 0.286 CA 1.704 8 residues pruned to eliminate duplicates Z: 15 26.526 2.276 0.769 0.649 0.929 0.643 CB 1.650 15 residues pruned to eliminate duplicates Z: 79 58.523 2.376 0.643 0.562 0.910 0.692 CB 1.755 79 residues pruned to eliminate duplicates Z: 7 6.189 1.793 0.000 0.794 0.833 0.667 CB 1.308 7 residues pruned to eliminate duplicates Z: 75 79.985 2.488 0.938 0.670 0.905 0.689 CB 1.822 74 residues pruned to eliminate duplicates Z: 9 15.060 2.208 0.394 0.721 0.875 0.875 CA 1.620 9 residues pruned to eliminate duplicates Z: 18 37.839 2.379 0.534 0.884 1.000 0.882 CB 1.817 18 residues pruned to eliminate duplicates Z: 9 15.477 1.868 0.483 0.777 1.000 0.500 CA 1.547 9 residues pruned to eliminate duplicates Z: 7 2.221 1.708 0.830 0.272 0.500 0.333 N 0.751 Z: 24 51.813 2.436 0.881 0.925 1.000 0.696 CB 1.654 24 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 24 53.521 2.431 0.736 0.938 1.000 0.826 CB 1.839 24 residues pruned to eliminate duplicates Z: 61 76.758 2.516 0.863 0.733 0.933 0.683 CB 1.836 61 residues pruned to eliminate duplicates Z: 60 84.270 2.554 0.894 0.717 0.966 0.610 CB 1.930 60 residues pruned to eliminate duplicates Z: 73 70.997 2.482 0.816 0.637 0.889 0.569 CB 1.838 73 residues pruned to eliminate duplicates Z: 84 75.557 2.474 0.762 0.631 0.928 0.687 CB 1.814 84 residues pruned to eliminate duplicates Z: 61 77.365 2.520 0.905 0.715 0.917 0.650 CB 1.869 61 residues pruned to eliminate duplicates Z: 60 86.478 2.550 0.960 0.728 0.966 0.678 CB 1.900 60 residues pruned to eliminate duplicates Z: 74 80.772 2.531 0.879 0.632 0.932 0.616 CB 1.884 74 residues pruned to eliminate duplicates Z: 54 46.564 2.443 0.659 0.501 0.887 0.736 CB 1.777 54 residues pruned to eliminate duplicates Z: 61 78.763 2.535 0.891 0.683 0.933 0.617 CB 1.920 61 residues pruned to eliminate duplicates Z: 75 75.260 2.500 0.805 0.645 0.919 0.662 CB 1.843 75 residues pruned to eliminate duplicates Z: 41 51.218 2.498 0.836 0.552 0.875 0.525 CB 1.919 41 residues pruned to eliminate duplicates Z: 30 32.498 2.282 0.865 0.540 0.793 0.448 CB 1.718 30 residues pruned to eliminate duplicates Z: 60 81.706 2.541 0.869 0.723 0.966 0.593 CB 1.896 60 residues pruned to eliminate duplicates Z: 52 48.728 2.386 0.737 0.541 0.902 0.588 CB 1.754 52 residues pruned to eliminate duplicates Z: 40 48.380 2.440 0.748 0.569 0.872 0.641 CB 1.948 40 residues pruned to eliminate duplicates Z: 54 51.915 2.461 0.798 0.485 0.906 0.660 CB 1.806 54 residues pruned to eliminate duplicates Z: 64 54.410 2.421 0.700 0.537 0.889 0.635 CB 1.806 55 residues pruned to eliminate duplicates Z: 12 35.736 2.440 1.083 0.915 1.000 0.818 CB 1.498 12 residues pruned to eliminate duplicates Z: 73 73.367 2.478 0.965 0.629 0.875 0.611 CB 1.798 73 residues pruned to eliminate duplicates Z: 65 79.816 2.538 0.912 0.672 0.922 0.656 CB 1.903 65 residues pruned to eliminate duplicates Z: 63 57.839 2.447 0.708 0.518 0.952 0.710 CB 1.815 62 residues pruned to eliminate duplicates Z: 15 40.271 2.453 0.956 0.668 1.000 0.786 CA 1.920 15 residues pruned to eliminate duplicates Z: 75 79.192 2.521 0.795 0.641 0.946 0.703 CB 1.884 75 residues pruned to eliminate duplicates Z: 75 80.649 2.524 0.838 0.628 0.946 0.689 CB 1.894 75 residues pruned to eliminate duplicates Z: 75 78.658 2.527 0.799 0.627 0.946 0.622 CB 1.888 75 residues pruned to eliminate duplicates Z: 74 73.447 2.472 0.898 0.621 0.918 0.575 CB 1.781 74 residues pruned to eliminate duplicates Z: 77 66.431 2.456 0.747 0.577 0.921 0.671 CB 1.791 77 residues pruned to eliminate duplicates Z: 76 76.932 2.480 0.852 0.637 0.920 0.680 CB 1.849 76 residues pruned to eliminate duplicates Z: 74 81.443 2.507 0.869 0.664 0.918 0.740 CB 1.905 74 residues pruned to eliminate duplicates Z: 74 76.284 2.519 0.784 0.657 0.932 0.644 CB 1.843 74 residues pruned to eliminate duplicates Z: 75 85.398 2.541 0.894 0.645 0.946 0.716 CB 1.905 75 residues pruned to eliminate duplicates Z: 51 39.235 2.399 0.638 0.446 0.860 0.580 CB 1.736 51 residues pruned to eliminate duplicates Z: 55 49.147 2.472 0.726 0.489 0.889 0.667 CB 1.783 55 residues pruned to eliminate duplicates Z: 75 82.469 2.515 0.858 0.637 0.959 0.703 CB 1.881 75 residues pruned to eliminate duplicates Z: 54 55.175 2.486 0.808 0.508 0.887 0.660 CB 1.887 54 residues pruned to eliminate duplicates Z: 75 79.673 2.500 0.919 0.632 0.946 0.730 CB 1.803 75 residues pruned to eliminate duplicates Z: 38 45.247 2.464 0.779 0.491 0.946 0.703 CB 1.810 38 residues pruned to eliminate duplicates Z: 85 80.270 2.470 0.842 0.620 0.964 0.702 CB 1.782 85 residues pruned to eliminate duplicates Z: 75 83.141 2.503 0.878 0.652 0.973 0.743 CB 1.834 75 residues pruned to eliminate duplicates Z: 84 77.203 2.452 0.824 0.615 0.940 0.699 CB 1.807 84 residues pruned to eliminate duplicates Z: 64 58.079 2.414 0.792 0.498 0.937 0.698 CB 1.810 64 residues pruned to eliminate duplicates Z: 64 64.361 2.446 0.749 0.640 0.921 0.683 CB 1.805 64 residues pruned to eliminate duplicates Z: 10 11.010 2.103 0.468 0.521 0.889 0.556 CB 1.309 10 residues pruned to eliminate duplicates Z: 76 60.826 2.433 0.709 0.539 0.880 0.600 CB 1.849 76 residues pruned to eliminate duplicates Z: 8 15.118 2.245 0.565 0.529 0.857 0.571 CA 1.843 10 residues pruned to eliminate duplicates Z: 6 7.905 1.910 1.104 0.257 1.000 0.600 CA 1.162 6 residues pruned to eliminate duplicates Z: 73 71.069 2.441 0.871 0.594 0.931 0.639 CB 1.802 73 residues pruned to eliminate duplicates Z: 63 67.599 2.451 0.869 0.631 0.919 0.613 CB 1.803 63 residues pruned to eliminate duplicates Z: 50 59.721 2.453 0.836 0.642 0.939 0.714 CB 1.767 50 residues pruned to eliminate duplicates Z: 70 64.402 2.423 0.757 0.621 0.928 0.609 CB 1.751 70 residues pruned to eliminate duplicates Z: 83 66.568 2.418 0.777 0.548 0.902 0.634 CB 1.809 83 residues pruned to eliminate duplicates Z: 64 66.162 2.450 0.830 0.624 0.921 0.651 CB 1.797 64 residues pruned to eliminate duplicates Z: 34 54.232 2.520 0.713 0.666 0.970 0.697 CB 1.935 34 residues pruned to eliminate duplicates Z: 64 72.388 2.470 0.817 0.681 0.937 0.619 CB 1.837 64 residues pruned to eliminate duplicates Z: 61 78.891 2.522 0.860 0.715 0.950 0.683 CB 1.882 61 residues pruned to eliminate duplicates Z: 60 76.279 2.517 0.820 0.723 0.932 0.661 CB 1.902 60 residues pruned to eliminate duplicates Z: 73 72.216 2.474 0.768 0.655 0.903 0.681 CB 1.866 73 residues pruned to eliminate duplicates Z: 75 80.682 2.527 0.844 0.635 0.946 0.595 CB 1.874 75 residues pruned to eliminate duplicates Z: 60 81.047 2.551 0.872 0.720 0.949 0.695 CB 1.908 60 residues pruned to eliminate duplicates Z: 25 64.248 2.526 1.051 0.913 0.958 0.792 CB 1.870 25 residues pruned to eliminate duplicates Z: 75 73.302 2.509 0.830 0.630 0.878 0.608 CB 1.870 75 residues pruned to eliminate duplicates Z: 59 78.326 2.579 0.848 0.714 0.931 0.672 CB 1.909 59 residues pruned to eliminate duplicates Z: 61 82.316 2.532 0.888 0.709 0.967 0.700 CB 1.902 61 residues pruned to eliminate duplicates Z: 24 57.707 2.453 0.965 0.924 1.000 0.826 CB 1.753 24 residues pruned to eliminate duplicates Z: 61 75.253 2.528 0.846 0.711 0.917 0.683 CB 1.875 61 residues pruned to eliminate duplicates Z: 73 76.284 2.487 0.821 0.672 0.917 0.667 CB 1.847 73 residues pruned to eliminate duplicates Z: 61 84.921 2.529 0.913 0.733 0.983 0.683 CB 1.868 61 residues pruned to eliminate duplicates Z: 6 4.997 2.420 -0.115 0.370 0.600 0.200 CA 1.998 6 residues pruned to eliminate duplicates Z: 60 84.121 2.541 0.915 0.722 0.966 0.627 CB 1.906 60 residues pruned to eliminate duplicates Z: 8 8.703 1.947 0.522 0.494 0.857 0.571 CA 1.303 8 residues pruned to eliminate duplicates Z: 75 75.007 2.452 0.880 0.617 0.946 0.635 CB 1.789 75 residues pruned to eliminate duplicates Z: 62 79.386 2.489 0.871 0.722 0.984 0.770 CB 1.816 62 residues pruned to eliminate duplicates Z: 40 46.013 2.426 0.611 0.613 0.897 0.615 CB 1.886 40 residues pruned to eliminate duplicates Z: 60 55.099 2.379 0.695 0.645 0.864 0.559 CB 1.798 60 residues pruned to eliminate duplicates Z: 42 47.296 2.488 0.736 0.528 0.854 0.634 CB 1.949 42 residues pruned to eliminate duplicates Z: 38 52.899 2.483 0.757 0.588 0.946 0.676 CB 1.936 38 residues pruned to eliminate duplicates Z: 65 71.110 2.468 0.834 0.653 0.922 0.594 CB 1.848 65 residues pruned to eliminate duplicates Z: 54 44.773 2.444 0.621 0.491 0.868 0.604 CB 1.805 54 residues pruned to eliminate duplicates Z: 15 30.926 2.371 0.443 0.860 1.000 0.714 CA 1.776 15 residues pruned to eliminate duplicates Z: 16 32.301 2.348 0.664 0.855 0.933 0.667 CB 1.687 16 residues pruned to eliminate duplicates Z: 17 28.528 2.148 0.569 0.914 0.938 0.688 CB 1.596 17 residues pruned to eliminate duplicates Z: 22 26.624 2.045 0.693 0.677 0.952 0.524 CB 1.497 22 residues pruned to eliminate duplicates Z: 16 27.432 2.232 0.514 0.903 0.867 0.533 CB 1.724 16 residues pruned to eliminate duplicates Z: 28 26.816 2.046 0.737 0.630 0.852 0.593 CB 1.508 28 residues pruned to eliminate duplicates Z: 15 25.507 2.181 0.633 0.772 0.929 0.643 CB 1.620 15 residues pruned to eliminate duplicates Z: 21 30.447 2.157 0.712 0.714 0.950 0.600 CB 1.598 21 residues pruned to eliminate duplicates Z: 17 28.093 2.174 0.588 0.756 1.000 0.625 CB 1.620 17 residues pruned to eliminate duplicates Z: 19 34.109 2.260 0.901 0.776 0.889 0.556 CB 1.650 19 residues pruned to eliminate duplicates Z: 20 36.604 2.209 0.891 0.767 0.947 0.684 CB 1.676 20 residues pruned to eliminate duplicates Z: 15 44.233 2.374 0.910 0.918 1.000 0.714 CB 1.839 15 residues pruned to eliminate duplicates Z: 17 39.432 2.204 0.833 0.922 1.000 0.688 CB 1.716 17 residues pruned to eliminate duplicates Z: 17 37.644 2.237 0.804 0.867 1.000 0.750 CB 1.705 17 residues pruned to eliminate duplicates Z: 25 48.265 2.554 0.624 0.886 0.875 0.833 CB 1.959 25 residues pruned to eliminate duplicates Z: 74 80.064 2.525 0.857 0.628 0.932 0.767 CB 1.903 74 residues pruned to eliminate duplicates Z: 60 82.945 2.576 0.869 0.703 0.949 0.644 CB 1.964 60 residues pruned to eliminate duplicates Z: 60 82.754 2.607 0.797 0.716 0.949 0.678 CB 1.993 60 residues pruned to eliminate duplicates Z: 61 81.067 2.554 0.746 0.733 0.983 0.683 CB 1.936 61 residues pruned to eliminate duplicates Z: 64 74.671 2.530 0.805 0.673 0.921 0.714 CB 1.908 64 residues pruned to eliminate duplicates Z: 75 85.971 2.567 0.804 0.661 0.959 0.743 CB 1.937 75 residues pruned to eliminate duplicates Z: 28 50.765 2.466 0.720 0.794 0.963 0.741 CB 1.847 28 residues pruned to eliminate duplicates Z: 60 92.912 2.606 0.983 0.721 0.949 0.661 CB 2.020 60 residues pruned to eliminate duplicates Z: 59 84.935 2.615 0.911 0.727 0.931 0.690 CB 1.953 59 residues pruned to eliminate duplicates Z: 59 72.353 2.491 0.809 0.702 0.931 0.724 CB 1.884 59 residues pruned to eliminate duplicates Z: 60 86.000 2.574 0.924 0.719 0.949 0.712 CB 1.953 60 residues pruned to eliminate duplicates Z: 75 86.324 2.544 0.887 0.627 0.959 0.743 CB 1.934 75 residues pruned to eliminate duplicates Z: 74 88.168 2.563 0.929 0.633 0.959 0.685 CB 1.921 74 residues pruned to eliminate duplicates Z: 74 82.822 2.553 0.852 0.627 0.945 0.712 CB 1.923 74 residues pruned to eliminate duplicates Z: 74 91.944 2.591 0.862 0.662 0.973 0.644 CB 1.974 74 residues pruned to eliminate duplicates Z: 64 79.320 2.545 0.900 0.688 0.905 0.651 CB 1.923 64 residues pruned to eliminate duplicates Z: 60 89.392 2.603 0.952 0.718 0.949 0.661 CB 1.982 60 residues pruned to eliminate duplicates Z: 60 88.880 2.604 0.911 0.731 0.949 0.746 CB 1.991 60 residues pruned to eliminate duplicates Z: 75 83.042 2.545 0.865 0.659 0.919 0.703 CB 1.911 75 residues pruned to eliminate duplicates Z: 41 79.574 2.599 0.946 0.786 0.975 0.800 CB 1.984 41 residues pruned to eliminate duplicates Z: 60 89.302 2.594 0.926 0.731 0.966 0.729 CB 1.956 60 residues pruned to eliminate duplicates Z: 61 85.641 2.573 0.881 0.731 0.967 0.700 CB 1.920 61 residues pruned to eliminate duplicates Z: 75 87.292 2.540 0.883 0.655 0.959 0.676 CB 1.915 75 residues pruned to eliminate duplicates Z: 59 83.054 2.612 0.877 0.720 0.931 0.741 CB 1.958 59 residues pruned to eliminate duplicates Z: 60 89.194 2.589 0.861 0.743 0.983 0.644 CB 1.973 60 residues pruned to eliminate duplicates Z: 20 36.344 2.487 0.684 0.589 0.947 0.684 CB 1.929 20 residues pruned to eliminate duplicates Z: 75 86.076 2.551 0.919 0.630 0.946 0.743 CB 1.912 75 residues pruned to eliminate duplicates Z: 41 79.288 2.599 0.933 0.787 0.975 0.800 CB 1.989 41 residues pruned to eliminate duplicates Z: 60 79.836 2.553 0.900 0.697 0.949 0.678 CB 1.885 60 residues pruned to eliminate duplicates Z: 75 93.538 2.564 0.928 0.657 0.973 0.716 CB 1.953 75 residues pruned to eliminate duplicates Z: 59 90.620 2.625 0.880 0.738 0.983 0.793 CB 1.982 59 residues pruned to eliminate duplicates Z: 11 17.360 2.160 0.437 0.628 0.900 0.800 CB 1.743 11 residues pruned to eliminate duplicates Z: 54 59.019 2.494 0.731 0.515 0.962 0.698 CB 1.922 54 residues pruned to eliminate duplicates Z: 61 87.499 2.553 0.992 0.708 0.933 0.667 CB 1.969 61 residues pruned to eliminate duplicates Z: 10 14.709 1.894 0.623 0.798 0.889 0.667 CA 1.382 10 residues pruned to eliminate duplicates Z: 74 91.978 2.572 0.887 0.680 0.959 0.658 CB 1.960 74 residues pruned to eliminate duplicates Z: 75 86.695 2.568 0.861 0.660 0.946 0.649 CB 1.922 75 residues pruned to eliminate duplicates Z: 60 88.273 2.593 0.942 0.716 0.966 0.712 CB 1.943 60 residues pruned to eliminate duplicates Z: 61 91.046 2.559 1.000 0.740 0.967 0.667 CB 1.916 61 residues pruned to eliminate duplicates Z: 76 85.810 2.528 0.897 0.633 0.960 0.707 CB 1.899 76 residues pruned to eliminate duplicates Z: 6 5.762 2.017 0.367 0.665 0.800 0.400 CA 1.003 6 residues pruned to eliminate duplicates Z: 28 34.902 2.287 0.849 0.549 0.963 0.444 CB 1.573 28 residues pruned to eliminate duplicates Z: 61 89.113 2.561 0.962 0.727 0.983 0.633 CB 1.897 61 residues pruned to eliminate duplicates Z: 39 55.269 2.532 0.774 0.627 0.947 0.789 CB 1.868 39 residues pruned to eliminate duplicates Z: 75 83.508 2.526 0.860 0.638 0.946 0.662 CB 1.919 75 residues pruned to eliminate duplicates Z: 60 94.936 2.603 1.015 0.739 0.966 0.814 CB 1.969 60 residues pruned to eliminate duplicates Z: 14 24.994 2.194 0.730 0.822 1.000 0.846 CB 1.381 14 residues pruned to eliminate duplicates Z: 60 95.861 2.598 0.981 0.734 0.983 0.780 CB 1.998 60 residues pruned to eliminate duplicates Z: 12 37.313 2.463 1.073 0.868 1.000 0.818 CB 1.610 12 residues pruned to eliminate duplicates Z: 63 58.347 2.465 0.747 0.521 0.903 0.661 CB 1.866 63 residues pruned to eliminate duplicates Z: 85 67.482 2.383 0.796 0.563 0.905 0.655 CB 1.788 85 residues pruned to eliminate duplicates Z: 60 93.045 2.607 0.944 0.731 0.983 0.780 CB 1.976 60 residues pruned to eliminate duplicates Z: 73 72.607 2.484 0.939 0.586 0.903 0.708 CB 1.813 73 residues pruned to eliminate duplicates Z: 76 82.646 2.549 0.834 0.645 0.933 0.733 CB 1.910 76 residues pruned to eliminate duplicates Z: 75 87.485 2.539 0.886 0.644 0.959 0.770 CB 1.936 75 residues pruned to eliminate duplicates Z: 39 54.858 2.515 0.712 0.621 0.974 0.711 CB 1.894 39 residues pruned to eliminate duplicates Z: 75 87.076 2.569 0.878 0.637 0.946 0.676 CB 1.951 75 residues pruned to eliminate duplicates Z: 75 92.102 2.560 0.942 0.645 0.973 0.676 CB 1.933 75 residues pruned to eliminate duplicates Z: 36 45.483 2.486 0.796 0.496 0.943 0.543 CB 1.834 36 residues pruned to eliminate duplicates Z: 85 85.426 2.501 0.862 0.636 0.940 0.631 CB 1.873 85 residues pruned to eliminate duplicates Z: 38 44.063 2.393 0.875 0.490 0.919 0.541 CB 1.775 38 residues pruned to eliminate duplicates Z: 75 89.119 2.567 0.888 0.656 0.959 0.730 CB 1.927 75 residues pruned to eliminate duplicates Z: 75 89.137 2.559 0.907 0.665 0.946 0.770 CB 1.927 75 residues pruned to eliminate duplicates Z: 65 60.448 2.405 0.810 0.516 0.938 0.656 CB 1.822 65 residues pruned to eliminate duplicates Z: 72 74.819 2.482 0.847 0.641 0.930 0.761 CB 1.827 72 residues pruned to eliminate duplicates Z: 86 85.262 2.489 0.866 0.624 0.965 0.741 CB 1.837 86 residues pruned to eliminate duplicates Z: 74 97.347 2.581 0.964 0.671 0.986 0.753 CB 1.947 74 residues pruned to eliminate duplicates Z: 52 65.491 2.547 0.935 0.518 0.961 0.745 CB 1.902 52 residues pruned to eliminate duplicates Z: 75 90.261 2.549 1.030 0.642 0.932 0.743 CB 1.905 75 residues pruned to eliminate duplicates Z: 11 13.157 2.124 0.796 0.212 1.000 0.600 CB 1.533 11 residues pruned to eliminate duplicates Z: 82 72.968 2.478 0.830 0.607 0.914 0.753 CB 1.768 82 residues pruned to eliminate duplicates Z: 78 76.217 2.477 0.911 0.585 0.948 0.727 CB 1.784 78 residues pruned to eliminate duplicates Z: 84 85.192 2.520 0.893 0.621 0.940 0.723 CB 1.861 84 residues pruned to eliminate duplicates Z: 13 9.459 1.839 0.363 0.484 0.917 0.667 CB 1.208 13 residues pruned to eliminate duplicates Z: 9 14.540 2.232 0.475 0.599 1.000 0.500 CA 1.420 9 residues pruned to eliminate duplicates Z: 10 12.954 2.187 0.428 0.562 0.889 0.667 CA 1.465 10 residues pruned to eliminate duplicates Z: 18 17.871 2.128 0.437 0.522 0.941 0.588 CB 1.475 18 residues pruned to eliminate duplicates Z: 10 13.045 2.154 0.555 0.501 0.889 0.667 CB 1.460 10 residues pruned to eliminate duplicates Z: 17 22.630 2.233 0.750 0.577 0.875 0.562 CB 1.536 24 residues pruned to eliminate duplicates Z: 12 10.814 1.970 0.713 0.437 0.909 0.636 CB 1.133 12 residues pruned to eliminate duplicates Z: 17 20.977 2.255 0.634 0.562 0.875 0.750 CB 1.532 17 residues pruned to eliminate duplicates Z: 10 19.688 2.152 0.925 0.605 0.889 0.778 CB 1.613 10 residues pruned to eliminate duplicates 203 residues left after pruning, divided into chains as follows: A: 20 B: 8 C: 76 D: 15 E: 8 F: 76 CC for partial structure against native data = 35.38 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.517, Connect. = 0.736 for dens.mod. cycle 1 = 0.300, Contrast = 0.587, Connect. = 0.766 for dens.mod. cycle 2 = 0.300, Contrast = 0.711, Connect. = 0.801 for dens.mod. cycle 3 = 0.300, Contrast = 0.722, Connect. = 0.804 for dens.mod. cycle 4 = 0.300, Contrast = 0.736, Connect. = 0.808 for dens.mod. cycle 5 = 0.300, Contrast = 0.742, Connect. = 0.811 for dens.mod. cycle 6 = 0.300, Contrast = 0.748, Connect. = 0.813 for dens.mod. cycle 7 = 0.300, Contrast = 0.751, Connect. = 0.815 for dens.mod. cycle 8 = 0.300, Contrast = 0.754, Connect. = 0.816 for dens.mod. cycle 9 = 0.300, Contrast = 0.755, Connect. = 0.817 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1603 peaks > 0.5 sigma used to seed fragment search Space for about 333 unique residues taking solvent into account 323 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 28.461 2.329 0.759 0.860 1.000 1.000 CB 1.475 B: 12 36.377 2.467 0.880 0.905 1.000 0.909 CB 1.684 13 residues pruned to eliminate duplicates C: 23 58.794 2.407 1.095 0.906 0.955 0.727 CB 1.853 D: 24 59.555 2.433 1.025 0.931 1.000 0.696 CB 1.762 E: 13 32.814 2.353 0.803 0.848 1.000 0.833 CB 1.656 13 residues pruned to eliminate duplicates F: 13 28.296 2.308 0.876 0.842 0.917 0.833 CB 1.533 G: 24 52.170 2.442 0.740 0.924 1.000 0.913 CB 1.798 24 residues pruned to eliminate duplicates H: 23 52.460 2.462 0.808 0.941 0.955 0.864 CB 1.827 23 residues pruned to eliminate duplicates I: 17 19.782 2.182 0.641 0.570 0.938 0.625 CB 1.378 J: 11 37.388 2.588 0.764 0.901 1.000 0.800 CB 1.849 12 residues pruned to eliminate duplicates K: 24 56.446 2.462 0.893 0.948 1.000 0.826 CB 1.744 24 residues pruned to eliminate duplicates L: 9 15.202 2.177 0.796 0.612 0.875 0.750 CA 1.412 M: 23 56.488 2.502 0.871 0.936 1.000 0.864 CB 1.791 23 residues pruned to eliminate duplicates N: 13 28.388 2.291 0.768 0.857 1.000 0.750 CB 1.490 13 residues pruned to eliminate duplicates O: 9 16.271 1.984 0.322 0.824 1.000 0.875 C 1.657 P: 12 31.041 2.414 0.659 0.912 1.000 0.909 CB 1.656 12 residues pruned to eliminate duplicates Q: 16 21.943 2.211 0.823 0.634 0.867 0.733 CB 1.431 17 residues pruned to eliminate duplicates R: 25 55.631 2.413 0.920 0.894 1.000 0.500 CB 1.759 24 residues pruned to eliminate duplicates S: 24 51.557 2.514 0.954 0.867 0.913 0.739 CB 1.753 24 residues pruned to eliminate duplicates T: 43 64.015 2.459 0.767 0.747 0.976 0.762 CB 1.868 34 residues pruned to eliminate duplicates U: 25 22.583 2.178 0.499 0.437 0.917 0.708 CB 1.643 V: 74 81.267 2.495 0.903 0.648 0.945 0.753 CB 1.846 61 residues pruned to eliminate duplicates W: 12 35.759 2.448 0.970 0.881 1.000 0.909 CB 1.618 12 residues pruned to eliminate duplicates X: 23 51.975 2.469 0.757 0.942 1.000 0.909 CB 1.771 23 residues pruned to eliminate duplicates Y: 12 23.676 2.412 0.423 0.873 1.000 0.909 CB 1.514 12 residues pruned to eliminate duplicates Z: 12 29.071 2.400 0.791 0.870 1.000 0.818 CB 1.489 11 residues pruned to eliminate duplicates Z: 17 28.374 2.136 0.527 0.894 1.000 0.750 CB 1.560 Z: 25 51.030 2.409 0.744 0.886 0.958 0.792 CB 1.867 25 residues pruned to eliminate duplicates Z: 17 31.728 2.145 0.668 0.941 0.938 0.750 CB 1.642 17 residues pruned to eliminate duplicates Z: 25 56.985 2.414 0.952 0.935 1.000 0.708 CB 1.720 25 residues pruned to eliminate duplicates Z: 25 53.559 2.363 0.835 0.928 1.000 0.792 CB 1.765 25 residues pruned to eliminate duplicates Z: 24 49.220 2.419 0.653 0.933 1.000 0.870 CB 1.791 24 residues pruned to eliminate duplicates Z: 17 21.209 2.144 0.813 0.588 0.938 0.688 CB 1.338 9 residues pruned to eliminate duplicates Z: 13 25.841 2.312 0.636 0.810 1.000 0.750 CB 1.505 13 residues pruned to eliminate duplicates Z: 24 56.721 2.399 1.032 0.901 0.957 0.739 CB 1.811 24 residues pruned to eliminate duplicates Z: 16 40.224 2.228 0.901 0.928 1.000 0.733 CB 1.718 17 residues pruned to eliminate duplicates Z: 74 66.841 2.427 0.786 0.574 0.932 0.562 CB 1.804 74 residues pruned to eliminate duplicates Z: 24 48.861 2.416 0.655 0.918 1.000 0.739 CB 1.796 24 residues pruned to eliminate duplicates Z: 74 67.375 2.502 0.684 0.620 0.932 0.699 CB 1.795 54 residues pruned to eliminate duplicates Z: 85 72.256 2.445 0.833 0.619 0.905 0.679 CB 1.738 92 residues pruned to eliminate duplicates Z: 74 75.758 2.508 0.865 0.645 0.932 0.699 CB 1.776 74 residues pruned to eliminate duplicates Z: 28 41.094 2.443 0.821 0.812 0.778 0.704 CB 1.743 28 residues pruned to eliminate duplicates Z: 16 20.241 2.156 0.678 0.623 0.933 0.667 CB 1.379 16 residues pruned to eliminate duplicates Z: 24 49.918 2.399 0.794 0.911 1.000 0.826 CB 1.714 24 residues pruned to eliminate duplicates Z: 16 30.564 2.246 0.425 0.929 1.000 0.867 CB 1.725 16 residues pruned to eliminate duplicates Z: 24 60.887 2.423 1.028 0.931 1.000 0.739 CB 1.806 24 residues pruned to eliminate duplicates Z: 10 13.547 1.870 0.307 0.798 0.889 0.667 N 1.602 10 residues pruned to eliminate duplicates Z: 25 61.551 2.467 0.942 0.936 1.000 0.833 CB 1.826 25 residues pruned to eliminate duplicates Z: 12 23.187 2.434 0.690 0.847 0.909 0.818 CB 1.387 12 residues pruned to eliminate duplicates Z: 23 48.542 2.554 0.689 0.935 0.955 0.727 CB 1.752 23 residues pruned to eliminate duplicates Z: 24 57.760 2.398 1.109 0.931 0.957 0.565 CB 1.740 24 residues pruned to eliminate duplicates Z: 17 21.198 2.148 0.737 0.621 0.875 0.562 CB 1.448 17 residues pruned to eliminate duplicates Z: 16 31.036 2.208 0.578 0.913 0.933 0.733 CB 1.743 16 residues pruned to eliminate duplicates Z: 16 23.044 2.078 0.441 0.910 0.933 0.800 CB 1.509 Z: 23 49.882 2.557 0.683 0.948 0.955 0.864 CB 1.789 23 residues pruned to eliminate duplicates Z: 8 13.411 2.065 0.579 0.801 0.714 0.429 CA 1.672 8 residues pruned to eliminate duplicates Z: 13 32.794 2.309 0.834 0.892 1.000 0.917 CB 1.606 13 residues pruned to eliminate duplicates Z: 23 53.721 2.462 0.822 0.912 1.000 0.727 CB 1.808 23 residues pruned to eliminate duplicates Z: 16 34.858 2.220 0.701 0.928 1.000 0.600 CB 1.670 16 residues pruned to eliminate duplicates Z: 12 25.330 2.423 0.599 0.849 1.000 0.909 CB 1.461 12 residues pruned to eliminate duplicates Z: 16 34.590 2.172 0.789 0.931 0.933 0.600 CA 1.720 16 residues pruned to eliminate duplicates Z: 62 73.498 2.468 0.901 0.690 0.951 0.639 CB 1.772 62 residues pruned to eliminate duplicates Z: 10 16.029 2.327 0.433 0.735 0.889 0.778 CB 1.460 10 residues pruned to eliminate duplicates Z: 17 21.947 2.165 0.674 0.616 0.938 0.688 CB 1.447 17 residues pruned to eliminate duplicates Z: 28 41.884 2.310 0.861 0.682 0.926 0.667 CB 1.712 10 residues pruned to eliminate duplicates Z: 8 13.087 2.039 0.521 0.877 0.857 0.571 CB 1.351 8 residues pruned to eliminate duplicates Z: 24 48.157 2.347 0.710 0.903 1.000 0.957 CB 1.784 24 residues pruned to eliminate duplicates Z: 15 32.969 2.193 0.684 0.928 1.000 0.571 CB 1.671 16 residues pruned to eliminate duplicates Z: 60 53.797 2.389 0.798 0.519 0.949 0.627 CB 1.687 60 residues pruned to eliminate duplicates Z: 9 20.620 1.975 0.672 0.834 1.000 0.750 CA 1.655 9 residues pruned to eliminate duplicates Z: 13 24.537 2.264 0.866 0.875 0.917 0.750 CB 1.331 13 residues pruned to eliminate duplicates Z: 25 41.995 2.350 0.485 0.891 1.000 0.833 CB 1.766 25 residues pruned to eliminate duplicates Z: 24 61.995 2.444 0.977 0.930 1.000 0.870 CB 1.871 24 residues pruned to eliminate duplicates Z: 18 20.927 2.244 0.812 0.393 0.941 0.706 CA 1.485 18 residues pruned to eliminate duplicates Z: 24 57.643 2.433 0.955 0.930 1.000 0.870 CB 1.768 25 residues pruned to eliminate duplicates Z: 25 49.307 2.457 0.644 0.899 1.000 0.792 CB 1.781 25 residues pruned to eliminate duplicates Z: 18 28.057 2.107 0.640 0.910 0.941 0.765 CB 1.483 17 residues pruned to eliminate duplicates Z: 17 27.094 2.181 0.480 0.925 0.938 0.812 CB 1.572 17 residues pruned to eliminate duplicates Z: 23 60.388 2.407 1.328 0.937 0.955 0.727 CB 1.675 23 residues pruned to eliminate duplicates Z: 9 13.158 1.848 0.534 0.794 0.750 0.500 N 1.691 9 residues pruned to eliminate duplicates Z: 24 40.251 2.394 0.452 0.897 0.957 0.826 CB 1.807 24 residues pruned to eliminate duplicates Z: 8 14.845 2.089 0.191 0.833 1.000 0.571 CA 1.692 8 residues pruned to eliminate duplicates Z: 24 50.488 2.381 0.756 0.918 0.957 0.870 CB 1.857 24 residues pruned to eliminate duplicates Z: 13 20.750 2.290 0.357 0.835 1.000 0.917 CB 1.444 13 residues pruned to eliminate duplicates Z: 17 30.716 2.202 0.750 0.860 0.875 0.562 CB 1.675 17 residues pruned to eliminate duplicates Z: 16 24.988 2.070 0.523 0.881 0.933 0.667 CB 1.587 16 residues pruned to eliminate duplicates Z: 15 26.661 2.140 0.778 0.916 0.857 0.714 CB 1.542 15 residues pruned to eliminate duplicates Z: 24 41.132 2.418 0.428 0.946 1.000 0.957 CB 1.718 24 residues pruned to eliminate duplicates Z: 24 50.307 2.427 0.648 0.907 1.000 0.826 CA 1.864 24 residues pruned to eliminate duplicates Z: 40 53.383 2.392 0.810 0.606 0.949 0.718 CB 1.882 40 residues pruned to eliminate duplicates Z: 8 13.537 2.031 0.524 0.865 0.857 0.571 CA 1.413 8 residues pruned to eliminate duplicates Z: 75 74.794 2.488 0.873 0.617 0.946 0.595 CB 1.766 24 residues pruned to eliminate duplicates Z: 39 65.782 2.477 0.836 0.771 0.974 0.763 CB 1.897 39 residues pruned to eliminate duplicates Z: 35 53.232 2.595 0.660 0.627 0.971 0.765 CB 1.937 35 residues pruned to eliminate duplicates Z: 25 51.470 2.434 0.784 0.891 1.000 0.833 CB 1.739 25 residues pruned to eliminate duplicates Z: 20 42.590 2.352 0.708 0.910 1.000 0.842 CB 1.724 20 residues pruned to eliminate duplicates Z: 13 23.974 2.226 0.601 0.816 1.000 0.917 CB 1.476 13 residues pruned to eliminate duplicates Z: 6 6.334 1.993 0.108 0.717 0.800 0.400 CB 1.317 6 residues pruned to eliminate duplicates Z: 16 30.666 2.094 0.703 0.894 1.000 0.867 CB 1.592 16 residues pruned to eliminate duplicates Z: 33 28.620 2.206 0.469 0.471 0.875 0.500 CB 1.839 33 residues pruned to eliminate duplicates Z: 16 23.833 2.228 0.320 0.909 0.867 0.733 CB 1.714 16 residues pruned to eliminate duplicates Z: 60 78.124 2.496 0.918 0.731 0.949 0.593 CB 1.820 60 residues pruned to eliminate duplicates Z: 85 85.267 2.471 0.946 0.656 0.929 0.738 CB 1.803 76 residues pruned to eliminate duplicates Z: 24 41.809 2.364 0.731 0.908 0.957 0.652 CB 1.581 24 residues pruned to eliminate duplicates Z: 60 79.453 2.597 0.792 0.713 0.966 0.763 CB 1.897 60 residues pruned to eliminate duplicates Z: 24 47.268 2.432 0.536 0.920 1.000 0.826 CB 1.858 24 residues pruned to eliminate duplicates Z: 12 29.165 2.504 0.720 0.844 0.909 0.818 CB 1.671 12 residues pruned to eliminate duplicates Z: 25 49.490 2.440 0.831 0.890 0.958 0.750 CB 1.698 25 residues pruned to eliminate duplicates Z: 63 79.717 2.507 0.929 0.698 0.935 0.710 CB 1.868 63 residues pruned to eliminate duplicates Z: 53 45.744 2.398 0.607 0.495 0.904 0.596 CB 1.831 53 residues pruned to eliminate duplicates Z: 64 72.089 2.494 0.840 0.675 0.937 0.651 CB 1.799 64 residues pruned to eliminate duplicates Z: 24 56.460 2.534 0.771 0.940 1.000 0.870 CB 1.822 24 residues pruned to eliminate duplicates Z: 25 39.647 2.332 0.454 0.916 1.000 0.875 CB 1.685 25 residues pruned to eliminate duplicates Z: 36 31.206 2.133 0.678 0.620 0.886 0.686 CB 1.485 31 residues pruned to eliminate duplicates Z: 61 77.853 2.517 0.782 0.728 0.967 0.683 CB 1.888 61 residues pruned to eliminate duplicates Z: 12 18.568 2.116 0.694 0.748 0.818 0.455 CB 1.530 12 residues pruned to eliminate duplicates Z: 35 72.268 2.561 1.015 0.799 0.971 0.706 CB 1.904 35 residues pruned to eliminate duplicates Z: 15 25.248 2.155 0.359 0.906 1.000 0.857 CA 1.639 15 residues pruned to eliminate duplicates Z: 58 68.997 2.466 0.835 0.694 0.930 0.632 CB 1.818 58 residues pruned to eliminate duplicates Z: 16 28.672 2.231 0.353 0.918 1.000 0.867 CB 1.730 16 residues pruned to eliminate duplicates Z: 8 10.069 1.713 0.567 0.525 1.000 0.571 CA 1.383 8 residues pruned to eliminate duplicates Z: 25 53.760 2.383 0.774 0.937 1.000 0.917 CA 1.806 25 residues pruned to eliminate duplicates Z: 14 31.632 2.266 0.566 0.921 1.000 0.769 CB 1.740 14 residues pruned to eliminate duplicates Z: 17 21.066 1.917 0.461 0.823 1.000 0.688 CA 1.421 17 residues pruned to eliminate duplicates Z: 8 18.798 2.230 0.917 0.555 0.857 0.714 C 1.839 8 residues pruned to eliminate duplicates Z: 22 65.621 2.525 1.144 0.923 1.000 0.714 CB 1.859 22 residues pruned to eliminate duplicates Z: 9 19.196 2.135 0.648 0.815 0.875 0.750 CA 1.676 9 residues pruned to eliminate duplicates Z: 15 15.755 2.054 0.626 0.492 0.857 0.571 CB 1.483 42 residues pruned to eliminate duplicates Z: 16 23.850 2.007 0.485 0.866 1.000 0.867 CB 1.513 Z: 17 27.838 2.342 0.817 0.512 0.875 0.562 CB 1.848 17 residues pruned to eliminate duplicates Z: 25 55.212 2.402 0.828 0.916 0.958 0.708 CB 1.892 25 residues pruned to eliminate duplicates Z: 17 26.293 2.194 0.438 0.926 0.938 0.750 CB 1.559 17 residues pruned to eliminate duplicates Z: 24 17.889 1.972 0.746 0.389 0.913 0.522 CB 1.335 24 residues pruned to eliminate duplicates Z: 75 79.839 2.503 0.829 0.665 0.946 0.757 CB 1.840 75 residues pruned to eliminate duplicates Z: 60 77.459 2.488 0.848 0.719 0.983 0.695 CB 1.831 60 residues pruned to eliminate duplicates Z: 14 14.370 2.115 0.585 0.475 0.846 0.538 CB 1.440 14 residues pruned to eliminate duplicates Z: 16 19.168 2.228 0.650 0.545 0.867 0.533 CB 1.487 16 residues pruned to eliminate duplicates Z: 16 26.259 2.081 0.566 0.910 1.000 0.800 CB 1.476 16 residues pruned to eliminate duplicates Z: 24 45.161 2.451 0.493 0.902 1.000 0.826 CB 1.835 24 residues pruned to eliminate duplicates Z: 25 36.589 2.391 0.415 0.864 0.958 0.708 CB 1.689 25 residues pruned to eliminate duplicates Z: 24 50.119 2.404 0.666 0.926 1.000 0.957 CB 1.830 24 residues pruned to eliminate duplicates Z: 73 80.997 2.543 0.868 0.670 0.958 0.694 CB 1.792 73 residues pruned to eliminate duplicates Z: 16 33.127 2.207 0.645 0.926 1.000 0.667 CB 1.651 17 residues pruned to eliminate duplicates Z: 60 77.036 2.523 0.754 0.730 0.966 0.712 CB 1.907 60 residues pruned to eliminate duplicates Z: 15 35.752 2.141 0.921 0.910 1.000 0.714 CA 1.648 16 residues pruned to eliminate duplicates Z: 61 75.684 2.481 0.865 0.718 0.950 0.650 CB 1.825 61 residues pruned to eliminate duplicates Z: 60 80.917 2.538 0.881 0.739 0.949 0.695 CB 1.877 60 residues pruned to eliminate duplicates Z: 74 65.465 2.448 0.799 0.552 0.932 0.658 CB 1.775 74 residues pruned to eliminate duplicates Z: 24 49.228 2.390 0.890 0.919 0.957 0.739 CB 1.674 24 residues pruned to eliminate duplicates Z: 16 29.484 2.078 0.776 0.902 0.933 0.800 CB 1.576 16 residues pruned to eliminate duplicates Z: 14 20.713 2.201 0.631 0.835 0.923 0.846 CB 1.298 14 residues pruned to eliminate duplicates Z: 6 4.910 1.687 0.415 0.674 1.000 0.600 CB 0.784 6 residues pruned to eliminate duplicates Z: 26 48.203 2.387 0.788 0.871 0.960 0.720 CB 1.716 26 residues pruned to eliminate duplicates Z: 7 10.004 1.643 0.833 0.774 1.000 0.833 CA 1.065 7 residues pruned to eliminate duplicates Z: 16 21.876 1.992 0.401 0.919 1.000 0.733 CB 1.426 16 residues pruned to eliminate duplicates Z: 15 29.937 2.274 0.428 0.908 1.000 1.000 CB 1.751 15 residues pruned to eliminate duplicates Z: 16 15.747 2.153 0.594 0.539 0.867 0.600 CB 1.315 16 residues pruned to eliminate duplicates Z: 9 6.617 1.911 0.344 0.531 0.750 0.625 CB 1.178 Z: 75 56.992 2.419 0.682 0.535 0.892 0.716 CB 1.764 75 residues pruned to eliminate duplicates Z: 11 20.207 2.476 0.437 0.851 0.900 0.900 CB 1.477 11 residues pruned to eliminate duplicates Z: 9 19.830 1.940 0.782 0.828 1.000 0.750 CA 1.527 9 residues pruned to eliminate duplicates Z: 23 50.088 2.382 0.647 0.932 1.000 0.909 CB 1.901 23 residues pruned to eliminate duplicates Z: 13 15.006 1.998 0.219 0.736 0.833 0.667 CA 1.727 13 residues pruned to eliminate duplicates Z: 7 25.960 2.305 1.165 0.794 1.000 0.667 CA 1.642 7 residues pruned to eliminate duplicates Z: 15 16.953 1.972 0.555 0.677 0.929 0.714 CB 1.352 15 residues pruned to eliminate duplicates Z: 17 24.064 2.113 0.539 0.863 0.812 0.562 CB 1.671 17 residues pruned to eliminate duplicates Z: 16 23.823 2.057 0.399 0.889 1.000 0.867 CB 1.538 16 residues pruned to eliminate duplicates Z: 15 36.141 2.299 0.710 0.888 1.000 0.643 CB 1.770 15 residues pruned to eliminate duplicates Z: 13 22.399 2.314 0.754 0.828 0.833 0.750 CB 1.440 13 residues pruned to eliminate duplicates Z: 6 9.378 1.772 0.616 0.719 1.000 0.800 CB 1.202 6 residues pruned to eliminate duplicates Z: 9 10.849 2.152 0.235 0.505 0.875 0.625 CA 1.642 9 residues pruned to eliminate duplicates Z: 58 64.567 2.458 0.781 0.645 0.912 0.789 CB 1.871 58 residues pruned to eliminate duplicates Z: 16 13.371 2.049 0.482 0.502 0.867 0.400 CB 1.310 15 residues pruned to eliminate duplicates Z: 6 3.081 1.658 0.468 0.405 0.600 0.400 CB 1.043 6 residues pruned to eliminate duplicates Z: 17 17.222 2.075 0.529 0.543 0.875 0.562 CB 1.487 17 residues pruned to eliminate duplicates Z: 21 27.309 2.077 0.767 0.730 0.900 0.750 CB 1.503 21 residues pruned to eliminate duplicates Z: 74 78.390 2.537 0.776 0.659 0.973 0.712 CB 1.806 74 residues pruned to eliminate duplicates Z: 15 14.719 1.976 0.675 0.639 0.929 0.571 CB 1.124 24 residues pruned to eliminate duplicates Z: 16 18.223 2.167 0.550 0.537 0.933 0.600 CB 1.447 16 residues pruned to eliminate duplicates Z: 15 21.575 2.167 0.096 0.942 1.000 0.929 CB 1.684 15 residues pruned to eliminate duplicates Z: 24 65.258 2.388 1.251 0.932 1.000 0.696 CB 1.768 24 residues pruned to eliminate duplicates Z: 6 6.769 1.800 0.109 0.836 1.000 0.800 CB 1.135 6 residues pruned to eliminate duplicates Z: 64 86.419 2.562 0.931 0.730 0.968 0.746 CB 1.847 64 residues pruned to eliminate duplicates Z: 24 48.111 2.415 0.629 0.924 1.000 0.913 CB 1.791 24 residues pruned to eliminate duplicates Z: 23 45.461 2.417 0.555 0.952 1.000 0.955 CB 1.776 23 residues pruned to eliminate duplicates Z: 16 19.992 2.184 0.636 0.572 0.933 0.600 CB 1.444 16 residues pruned to eliminate duplicates Z: 16 19.929 2.057 0.635 0.564 0.933 0.600 CB 1.540 16 residues pruned to eliminate duplicates Z: 25 52.037 2.430 0.793 0.917 1.000 0.833 CB 1.720 25 residues pruned to eliminate duplicates Z: 15 34.169 2.242 0.729 0.929 1.000 0.643 CB 1.649 15 residues pruned to eliminate duplicates Z: 24 52.197 2.393 0.932 0.937 1.000 0.826 CB 1.638 24 residues pruned to eliminate duplicates Z: 9 18.800 1.902 0.859 0.863 1.000 0.750 CA 1.380 9 residues pruned to eliminate duplicates Z: 10 8.807 1.875 0.199 0.578 0.889 0.667 CA 1.363 10 residues pruned to eliminate duplicates Z: 20 33.983 2.164 0.805 0.792 0.947 0.789 CB 1.630 20 residues pruned to eliminate duplicates Z: 11 18.437 2.121 0.549 0.844 0.900 0.700 CB 1.467 11 residues pruned to eliminate duplicates Z: 8 12.170 2.021 0.626 0.646 0.857 0.714 CB 1.425 Z: 75 79.949 2.514 0.832 0.644 0.959 0.743 CB 1.839 75 residues pruned to eliminate duplicates Z: 8 10.754 2.168 0.665 0.425 0.857 0.571 CA 1.421 8 residues pruned to eliminate duplicates Z: 21 22.634 2.204 0.682 0.518 0.850 0.600 CB 1.578 21 residues pruned to eliminate duplicates Z: 24 59.326 2.391 1.251 0.934 0.957 0.696 CB 1.676 24 residues pruned to eliminate duplicates Z: 22 44.844 2.465 0.506 0.953 1.000 1.000 CB 1.814 22 residues pruned to eliminate duplicates Z: 22 15.365 2.101 0.521 0.388 0.905 0.667 CB 1.305 22 residues pruned to eliminate duplicates Z: 24 21.939 2.248 0.699 0.350 0.913 0.565 CB 1.544 24 residues pruned to eliminate duplicates Z: 23 40.124 2.359 0.455 0.916 1.000 0.909 CB 1.760 23 residues pruned to eliminate duplicates Z: 60 82.325 2.513 0.901 0.739 0.966 0.763 CB 1.875 60 residues pruned to eliminate duplicates Z: 7 13.664 2.009 0.836 0.809 1.000 1.000 CB 1.155 Z: 16 20.274 2.124 0.660 0.592 0.933 0.667 CB 1.456 23 residues pruned to eliminate duplicates Z: 24 42.286 2.363 0.602 0.909 0.957 0.913 CB 1.728 24 residues pruned to eliminate duplicates Z: 67 57.431 2.377 0.771 0.610 0.894 0.621 CB 1.691 62 residues pruned to eliminate duplicates Z: 52 48.460 2.334 0.659 0.617 0.922 0.667 CB 1.702 52 residues pruned to eliminate duplicates Z: 62 66.576 2.412 0.812 0.687 0.951 0.770 CB 1.728 23 residues pruned to eliminate duplicates Z: 16 11.608 2.054 0.500 0.419 0.800 0.533 CB 1.324 16 residues pruned to eliminate duplicates Z: 72 65.526 2.458 0.758 0.649 0.915 0.761 CB 1.711 72 residues pruned to eliminate duplicates Z: 17 22.189 1.828 0.539 0.866 1.000 0.750 CB 1.444 17 residues pruned to eliminate duplicates Z: 16 23.662 2.121 0.425 0.898 1.000 0.733 CB 1.446 16 residues pruned to eliminate duplicates Z: 6 7.972 1.784 0.138 0.822 1.000 1.000 CA 1.329 6 residues pruned to eliminate duplicates Z: 9 3.484 1.378 -0.020 0.409 1.000 0.750 CA 1.003 5 residues pruned to eliminate duplicates Z: 20 34.343 2.164 0.870 0.819 0.947 0.684 CB 1.558 15 residues pruned to eliminate duplicates Z: 8 4.886 1.421 0.800 0.460 0.857 0.429 C 0.878 Z: 18 36.876 2.402 0.855 0.692 0.941 0.824 CB 1.789 18 residues pruned to eliminate duplicates Z: 10 16.837 2.095 0.446 0.724 0.889 0.556 CB 1.703 10 residues pruned to eliminate duplicates Z: 11 11.112 1.785 0.376 0.864 0.800 0.400 CB 1.312 11 residues pruned to eliminate duplicates Z: 15 16.814 2.291 0.585 0.298 0.929 0.643 CA 1.671 5 residues pruned to eliminate duplicates Z: 51 67.267 2.548 0.656 0.747 0.960 0.820 CB 1.884 51 residues pruned to eliminate duplicates Z: 14 14.034 2.151 0.388 0.341 0.846 0.462 CB 1.831 14 residues pruned to eliminate duplicates Z: 15 25.128 2.250 0.737 0.560 0.929 0.786 CB 1.745 15 residues pruned to eliminate duplicates Z: 24 48.541 2.362 0.726 0.898 1.000 0.696 CB 1.777 24 residues pruned to eliminate duplicates Z: 12 10.208 1.938 0.537 0.485 0.818 0.455 CB 1.282 20 residues pruned to eliminate duplicates Z: 9 26.493 1.948 1.023 0.878 1.000 0.625 CB 1.724 9 residues pruned to eliminate duplicates Z: 16 29.487 2.163 0.534 0.868 1.000 0.733 CB 1.677 16 residues pruned to eliminate duplicates Z: 16 24.761 2.087 0.667 0.857 0.933 0.733 CB 1.452 16 residues pruned to eliminate duplicates Z: 11 27.351 2.339 0.652 0.822 1.000 0.800 CA 1.694 11 residues pruned to eliminate duplicates Z: 52 62.119 2.510 0.840 0.564 0.961 0.765 CB 1.844 50 residues pruned to eliminate duplicates Z: 6 11.504 2.064 0.368 0.706 1.000 0.800 CA 1.512 6 residues pruned to eliminate duplicates Z: 16 17.424 2.181 0.481 0.545 0.933 0.600 CB 1.428 16 residues pruned to eliminate duplicates Z: 6 11.366 2.398 0.817 0.348 0.800 0.400 CB 1.720 6 residues pruned to eliminate duplicates Z: 18 51.594 2.466 1.025 0.879 1.000 0.824 CB 1.817 18 residues pruned to eliminate duplicates Z: 15 33.439 2.186 0.907 0.848 1.000 0.857 CB 1.590 15 residues pruned to eliminate duplicates Z: 20 34.916 2.155 0.746 0.768 1.000 0.632 CB 1.678 20 residues pruned to eliminate duplicates Z: 6 5.843 1.554 0.156 0.664 1.000 1.000 CA 1.250 Z: 51 58.621 2.464 0.873 0.579 0.920 0.700 CB 1.810 51 residues pruned to eliminate duplicates Z: 69 78.733 2.534 0.831 0.676 0.971 0.721 CB 1.802 69 residues pruned to eliminate duplicates Z: 19 47.912 2.334 1.025 0.893 1.000 0.778 CB 1.715 19 residues pruned to eliminate duplicates Z: 11 29.776 2.371 0.736 0.902 1.000 1.000 CB 1.632 11 residues pruned to eliminate duplicates Z: 40 49.947 2.422 0.774 0.592 0.949 0.718 CB 1.797 40 residues pruned to eliminate duplicates Z: 47 74.279 2.565 0.851 0.737 0.978 0.739 CB 1.906 53 residues pruned to eliminate duplicates Z: 34 70.905 2.571 0.919 0.832 1.000 0.788 CB 1.878 34 residues pruned to eliminate duplicates Z: 12 35.200 2.410 0.855 0.937 1.000 0.818 CB 1.652 12 residues pruned to eliminate duplicates Z: 75 78.806 2.496 0.851 0.653 0.946 0.716 CB 1.819 75 residues pruned to eliminate duplicates Z: 16 24.007 2.021 0.522 0.910 1.000 0.800 CB 1.429 16 residues pruned to eliminate duplicates Z: 7 10.981 2.105 0.297 0.621 1.000 0.500 CB 1.465 Z: 25 45.179 2.423 0.811 0.852 0.917 0.708 CB 1.696 25 residues pruned to eliminate duplicates Z: 22 29.061 2.114 0.575 0.729 0.952 0.714 CB 1.627 22 residues pruned to eliminate duplicates Z: 12 26.993 2.227 0.694 0.819 1.000 0.636 CA 1.636 12 residues pruned to eliminate duplicates Z: 62 58.469 2.453 0.601 0.648 0.885 0.672 CB 1.875 62 residues pruned to eliminate duplicates Z: 33 29.284 2.244 0.558 0.532 0.906 0.656 CB 1.583 33 residues pruned to eliminate duplicates Z: 51 71.131 2.546 0.778 0.670 0.980 0.720 CB 1.939 51 residues pruned to eliminate duplicates Z: 37 26.054 2.002 0.691 0.470 0.861 0.528 CB 1.535 37 residues pruned to eliminate duplicates Z: 9 12.475 1.919 0.382 0.654 1.000 0.250 CB 1.442 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 15 25.610 2.180 0.462 0.899 0.929 0.786 CB 1.653 21 residues pruned to eliminate duplicates Z: 15 30.140 2.152 0.756 0.899 0.929 0.857 CB 1.640 15 residues pruned to eliminate duplicates Z: 35 31.642 2.129 0.866 0.572 0.853 0.647 CB 1.493 35 residues pruned to eliminate duplicates Z: 22 30.881 2.059 0.947 0.685 0.952 0.667 CB 1.490 22 residues pruned to eliminate duplicates Z: 15 35.159 2.164 0.899 0.929 1.000 0.714 CB 1.600 16 residues pruned to eliminate duplicates Z: 15 33.687 2.200 0.917 0.894 0.929 0.643 CA 1.649 15 residues pruned to eliminate duplicates Z: 21 32.490 2.170 0.850 0.695 0.950 0.750 CB 1.595 22 residues pruned to eliminate duplicates Z: 15 37.984 2.178 1.020 0.895 1.000 0.786 CB 1.654 15 residues pruned to eliminate duplicates Z: 21 28.995 2.181 0.686 0.670 0.950 0.800 CB 1.586 21 residues pruned to eliminate duplicates Z: 85 61.321 2.322 0.768 0.601 0.881 0.655 CB 1.680 85 residues pruned to eliminate duplicates Z: 17 25.765 2.078 0.606 0.808 0.938 0.938 CB 1.574 17 residues pruned to eliminate duplicates Z: 22 29.874 2.064 0.900 0.736 0.905 0.571 CB 1.487 21 residues pruned to eliminate duplicates Z: 14 35.604 2.282 0.697 0.924 1.000 0.692 CB 1.791 14 residues pruned to eliminate duplicates Z: 34 35.351 2.184 0.843 0.614 0.879 0.606 CB 1.561 34 residues pruned to eliminate duplicates Z: 38 31.934 2.094 0.735 0.598 0.892 0.649 CB 1.476 38 residues pruned to eliminate duplicates Z: 37 29.738 2.098 0.724 0.532 0.889 0.639 CB 1.494 37 residues pruned to eliminate duplicates Z: 35 30.362 2.113 0.694 0.615 0.912 0.706 CB 1.432 35 residues pruned to eliminate duplicates Z: 35 32.956 2.156 0.696 0.623 0.941 0.676 CB 1.463 35 residues pruned to eliminate duplicates Z: 75 81.669 2.496 0.874 0.636 0.946 0.635 CB 1.888 75 residues pruned to eliminate duplicates Z: 60 87.278 2.520 0.975 0.757 0.966 0.695 CB 1.880 60 residues pruned to eliminate duplicates Z: 76 71.818 2.457 0.766 0.624 0.933 0.627 CB 1.822 76 residues pruned to eliminate duplicates Z: 59 76.129 2.544 0.880 0.710 0.931 0.724 CB 1.854 59 residues pruned to eliminate duplicates Z: 63 76.022 2.540 0.810 0.668 0.935 0.677 CB 1.923 63 residues pruned to eliminate duplicates Z: 64 78.670 2.485 0.894 0.704 0.937 0.667 CB 1.868 64 residues pruned to eliminate duplicates Z: 60 55.541 2.393 0.808 0.590 0.881 0.576 CB 1.739 60 residues pruned to eliminate duplicates Z: 22 34.412 2.481 0.788 0.582 0.857 0.571 CB 1.826 22 residues pruned to eliminate duplicates Z: 40 54.227 2.475 0.713 0.618 0.974 0.769 CB 1.880 40 residues pruned to eliminate duplicates Z: 75 82.940 2.488 0.932 0.643 0.946 0.689 CB 1.855 75 residues pruned to eliminate duplicates Z: 14 30.530 2.213 0.823 0.774 1.000 0.692 CB 1.648 14 residues pruned to eliminate duplicates Z: 61 81.117 2.528 0.920 0.727 0.967 0.750 CB 1.819 61 residues pruned to eliminate duplicates Z: 46 43.760 2.360 0.668 0.562 0.889 0.689 CB 1.755 46 residues pruned to eliminate duplicates Z: 75 75.718 2.480 0.827 0.629 0.919 0.703 CB 1.873 75 residues pruned to eliminate duplicates Z: 38 55.654 2.448 0.872 0.578 0.973 0.703 CB 1.903 38 residues pruned to eliminate duplicates Z: 61 82.674 2.465 0.967 0.744 0.950 0.667 CB 1.862 61 residues pruned to eliminate duplicates Z: 22 35.829 2.420 0.836 0.618 0.952 0.619 CB 1.653 22 residues pruned to eliminate duplicates Z: 60 83.285 2.550 0.887 0.722 0.966 0.763 CB 1.908 60 residues pruned to eliminate duplicates Z: 37 56.046 2.565 0.758 0.634 0.972 0.778 CB 1.879 37 residues pruned to eliminate duplicates Z: 60 83.876 2.532 0.924 0.731 0.949 0.746 CB 1.918 60 residues pruned to eliminate duplicates Z: 55 49.477 2.442 0.683 0.491 0.889 0.759 CB 1.860 55 residues pruned to eliminate duplicates Z: 53 52.428 2.459 0.734 0.507 0.923 0.654 CB 1.834 53 residues pruned to eliminate duplicates Z: 60 43.653 2.337 0.733 0.429 0.915 0.661 CB 1.650 60 residues pruned to eliminate duplicates Z: 55 52.151 2.401 0.805 0.499 0.926 0.667 CB 1.770 55 residues pruned to eliminate duplicates Z: 53 57.891 2.470 0.805 0.543 0.923 0.692 CB 1.869 53 residues pruned to eliminate duplicates Z: 31 28.637 2.269 0.770 0.414 0.867 0.600 CB 1.645 31 residues pruned to eliminate duplicates Z: 71 65.079 2.413 0.868 0.575 0.914 0.600 CB 1.756 71 residues pruned to eliminate duplicates Z: 19 24.322 2.324 0.902 0.345 0.889 0.500 CA 1.726 19 residues pruned to eliminate duplicates Z: 85 73.928 2.435 0.875 0.598 0.917 0.631 CB 1.755 74 residues pruned to eliminate duplicates Z: 8 8.903 1.955 0.566 0.534 1.000 0.571 CA 1.064 8 residues pruned to eliminate duplicates Z: 75 83.512 2.485 0.849 0.655 0.973 0.662 CB 1.880 75 residues pruned to eliminate duplicates Z: 6 4.251 1.724 0.822 0.371 1.000 0.400 CA 0.695 6 residues pruned to eliminate duplicates Z: 16 14.949 2.160 0.779 0.322 0.867 0.733 CA 1.410 16 residues pruned to eliminate duplicates Z: 77 59.019 2.410 0.722 0.522 0.921 0.632 CB 1.733 77 residues pruned to eliminate duplicates Z: 42 44.080 2.433 0.852 0.473 0.902 0.634 CB 1.740 42 residues pruned to eliminate duplicates Z: 76 79.303 2.490 0.856 0.625 0.960 0.693 CB 1.834 76 residues pruned to eliminate duplicates Z: 6 5.549 1.877 0.443 0.370 1.000 0.800 CA 1.053 6 residues pruned to eliminate duplicates Z: 17 21.269 2.137 0.878 0.617 0.812 0.625 CB 1.460 17 residues pruned to eliminate duplicates Z: 7 14.962 2.366 0.621 0.554 0.833 0.500 CB 1.812 7 residues pruned to eliminate duplicates Z: 17 22.614 2.205 0.936 0.639 0.812 0.750 CB 1.432 17 residues pruned to eliminate duplicates Z: 8 27.636 2.408 0.898 0.722 1.000 1.000 CA 1.869 8 residues pruned to eliminate duplicates Z: 69 65.403 2.444 0.793 0.634 0.912 0.647 CB 1.752 69 residues pruned to eliminate duplicates Z: 62 56.192 2.454 0.645 0.612 0.885 0.689 CB 1.811 62 residues pruned to eliminate duplicates Z: 84 59.258 2.382 0.711 0.544 0.892 0.614 CB 1.715 84 residues pruned to eliminate duplicates Z: 65 73.203 2.489 0.811 0.671 0.938 0.703 CB 1.850 65 residues pruned to eliminate duplicates Z: 62 77.723 2.478 0.917 0.724 0.951 0.705 CB 1.800 62 residues pruned to eliminate duplicates Z: 61 76.849 2.521 0.858 0.709 0.933 0.650 CB 1.877 61 residues pruned to eliminate duplicates Z: 75 74.047 2.492 0.755 0.634 0.932 0.635 CB 1.862 75 residues pruned to eliminate duplicates Z: 61 70.787 2.501 0.716 0.707 0.950 0.683 CB 1.857 61 residues pruned to eliminate duplicates Z: 61 73.937 2.527 0.746 0.739 0.933 0.650 CB 1.870 61 residues pruned to eliminate duplicates Z: 42 67.668 2.545 0.758 0.771 0.951 0.707 CB 1.953 42 residues pruned to eliminate duplicates Z: 41 71.747 2.568 0.785 0.776 0.975 0.775 CB 1.989 41 residues pruned to eliminate duplicates Z: 41 70.111 2.554 0.760 0.771 1.000 0.825 CB 1.941 41 residues pruned to eliminate duplicates Z: 85 77.647 2.454 0.843 0.622 0.929 0.655 CB 1.798 85 residues pruned to eliminate duplicates Z: 61 82.276 2.515 0.817 0.747 0.967 0.683 CB 1.928 61 residues pruned to eliminate duplicates Z: 75 77.900 2.491 0.860 0.637 0.932 0.649 CB 1.843 75 residues pruned to eliminate duplicates Z: 59 84.330 2.570 0.923 0.757 0.948 0.672 CB 1.880 59 residues pruned to eliminate duplicates Z: 84 77.102 2.483 0.785 0.618 0.928 0.639 CB 1.841 84 residues pruned to eliminate duplicates Z: 60 80.874 2.540 0.858 0.714 0.966 0.644 CB 1.902 60 residues pruned to eliminate duplicates Z: 60 82.634 2.546 0.840 0.733 0.983 0.729 CB 1.895 60 residues pruned to eliminate duplicates Z: 35 47.085 2.491 0.760 0.608 0.912 0.559 CB 1.823 35 residues pruned to eliminate duplicates Z: 34 42.801 2.448 0.662 0.540 0.970 0.636 CB 1.816 34 residues pruned to eliminate duplicates Z: 59 73.391 2.526 0.808 0.737 0.931 0.690 CB 1.831 59 residues pruned to eliminate duplicates Z: 38 50.923 2.496 0.773 0.583 0.919 0.568 CB 1.901 38 residues pruned to eliminate duplicates Z: 53 53.544 2.471 0.777 0.513 0.885 0.596 CB 1.887 53 residues pruned to eliminate duplicates Z: 36 47.318 2.478 0.783 0.550 0.914 0.657 CB 1.886 36 residues pruned to eliminate duplicates Z: 59 82.091 2.563 0.909 0.729 0.931 0.690 CB 1.926 59 residues pruned to eliminate duplicates Z: 54 54.312 2.456 0.757 0.500 0.925 0.642 CB 1.870 54 residues pruned to eliminate duplicates Z: 60 83.685 2.539 0.879 0.730 0.983 0.712 CB 1.888 60 residues pruned to eliminate duplicates Z: 55 50.026 2.449 0.777 0.486 0.870 0.667 CB 1.822 55 residues pruned to eliminate duplicates Z: 57 50.552 2.395 0.766 0.494 0.929 0.589 CB 1.729 57 residues pruned to eliminate duplicates Z: 41 73.493 2.553 0.865 0.786 0.975 0.750 CB 1.946 41 residues pruned to eliminate duplicates Z: 49 40.493 2.374 0.526 0.553 0.875 0.521 CB 1.751 49 residues pruned to eliminate duplicates Z: 85 79.224 2.453 0.847 0.629 0.940 0.667 CB 1.797 85 residues pruned to eliminate duplicates Z: 20 29.081 2.188 0.653 0.762 0.895 0.737 CB 1.633 21 residues pruned to eliminate duplicates Z: 16 31.593 2.234 0.568 0.904 1.000 0.733 CB 1.659 16 residues pruned to eliminate duplicates Z: 20 28.819 2.164 0.698 0.745 0.895 0.684 CB 1.615 20 residues pruned to eliminate duplicates Z: 23 32.852 2.259 0.745 0.602 0.909 0.500 CB 1.773 23 residues pruned to eliminate duplicates Z: 20 29.915 2.179 0.848 0.765 0.842 0.632 CB 1.600 20 residues pruned to eliminate duplicates Z: 21 31.607 2.110 0.960 0.738 0.900 0.650 CB 1.534 21 residues pruned to eliminate duplicates Z: 21 29.060 2.102 0.707 0.732 0.950 0.600 CB 1.548 21 residues pruned to eliminate duplicates Z: 19 35.508 2.220 1.007 0.811 0.889 0.611 CB 1.612 16 residues pruned to eliminate duplicates Z: 16 36.963 2.237 0.893 0.929 0.933 0.733 CB 1.690 16 residues pruned to eliminate duplicates Z: 22 31.712 2.050 0.954 0.696 0.952 0.667 CB 1.516 22 residues pruned to eliminate duplicates Z: 18 36.044 2.283 0.953 0.793 0.882 0.647 CB 1.718 18 residues pruned to eliminate duplicates Z: 28 29.520 1.999 0.967 0.624 0.889 0.556 CB 1.447 28 residues pruned to eliminate duplicates Z: 36 33.757 2.099 0.818 0.605 0.914 0.600 CB 1.480 36 residues pruned to eliminate duplicates Z: 75 75.469 2.480 0.895 0.604 0.946 0.703 CB 1.787 75 residues pruned to eliminate duplicates Z: 84 79.758 2.477 0.838 0.618 0.952 0.639 CB 1.806 84 residues pruned to eliminate duplicates Z: 24 50.034 2.504 0.628 0.921 1.000 0.870 CB 1.801 24 residues pruned to eliminate duplicates Z: 81 65.735 2.426 0.715 0.609 0.925 0.663 CB 1.722 81 residues pruned to eliminate duplicates Z: 59 81.711 2.563 0.937 0.698 0.948 0.638 CB 1.902 59 residues pruned to eliminate duplicates Z: 59 78.561 2.563 0.843 0.754 0.948 0.776 CB 1.837 59 residues pruned to eliminate duplicates Z: 74 82.702 2.526 0.887 0.647 0.973 0.685 CB 1.822 74 residues pruned to eliminate duplicates Z: 11 20.819 2.383 0.335 0.740 0.900 0.700 CA 1.855 11 residues pruned to eliminate duplicates Z: 75 78.762 2.509 0.794 0.654 0.959 0.770 CB 1.838 75 residues pruned to eliminate duplicates Z: 64 78.359 2.520 0.923 0.691 0.937 0.683 CB 1.826 64 residues pruned to eliminate duplicates Z: 23 27.042 2.184 0.598 0.744 0.864 0.455 CB 1.537 23 residues pruned to eliminate duplicates Z: 75 74.155 2.508 0.765 0.616 0.959 0.743 CB 1.818 75 residues pruned to eliminate duplicates Z: 60 82.065 2.557 0.887 0.723 0.966 0.746 CB 1.873 60 residues pruned to eliminate duplicates Z: 12 22.346 2.313 0.761 0.763 0.909 0.818 CB 1.441 12 residues pruned to eliminate duplicates Z: 60 77.625 2.574 0.749 0.736 0.966 0.814 CB 1.881 60 residues pruned to eliminate duplicates Z: 13 31.832 2.274 0.869 0.857 1.000 0.917 CB 1.593 13 residues pruned to eliminate duplicates Z: 53 49.541 2.466 0.606 0.511 0.962 0.692 CB 1.784 53 residues pruned to eliminate duplicates Z: 61 78.037 2.546 0.807 0.721 0.950 0.700 CB 1.889 61 residues pruned to eliminate duplicates Z: 59 88.130 2.585 0.939 0.736 0.983 0.724 CB 1.902 59 residues pruned to eliminate duplicates Z: 12 29.827 2.426 0.928 0.810 0.909 0.727 CB 1.615 12 residues pruned to eliminate duplicates Z: 60 81.388 2.577 0.792 0.736 0.966 0.695 CB 1.922 60 residues pruned to eliminate duplicates Z: 32 21.921 2.034 0.641 0.312 0.935 0.387 CB 1.553 32 residues pruned to eliminate duplicates Z: 74 72.609 2.498 0.783 0.645 0.932 0.671 CB 1.790 74 residues pruned to eliminate duplicates Z: 37 42.170 2.378 0.779 0.495 0.972 0.556 CB 1.717 37 residues pruned to eliminate duplicates Z: 49 51.556 2.504 0.672 0.563 0.938 0.688 CB 1.783 49 residues pruned to eliminate duplicates Z: 73 83.373 2.569 0.864 0.652 0.958 0.722 CB 1.858 73 residues pruned to eliminate duplicates Z: 38 38.580 2.410 0.739 0.456 0.892 0.649 CB 1.775 38 residues pruned to eliminate duplicates Z: 76 74.678 2.440 0.984 0.655 0.893 0.587 CB 1.726 76 residues pruned to eliminate duplicates Z: 71 70.662 2.496 0.860 0.615 0.943 0.729 CB 1.731 71 residues pruned to eliminate duplicates Z: 75 62.828 2.427 0.784 0.546 0.919 0.703 CB 1.756 75 residues pruned to eliminate duplicates Z: 74 79.276 2.562 0.772 0.665 0.959 0.712 CB 1.830 74 residues pruned to eliminate duplicates Z: 75 81.201 2.528 0.840 0.658 0.946 0.757 CB 1.853 75 residues pruned to eliminate duplicates Z: 74 73.070 2.511 0.776 0.641 0.945 0.685 CB 1.778 74 residues pruned to eliminate duplicates Z: 52 53.445 2.499 0.709 0.528 0.961 0.725 CB 1.775 52 residues pruned to eliminate duplicates Z: 14 18.852 2.314 0.809 0.490 0.846 0.769 CB 1.491 14 residues pruned to eliminate duplicates Z: 74 80.239 2.535 0.872 0.658 0.945 0.767 CB 1.808 74 residues pruned to eliminate duplicates Z: 81 71.119 2.434 0.821 0.610 0.950 0.700 CB 1.701 81 residues pruned to eliminate duplicates Z: 83 79.545 2.516 0.772 0.634 0.963 0.707 CB 1.803 83 residues pruned to eliminate duplicates Z: 62 55.202 2.445 0.761 0.514 0.934 0.656 CB 1.731 62 residues pruned to eliminate duplicates Z: 19 16.432 2.208 0.486 0.404 0.889 0.778 CB 1.469 19 residues pruned to eliminate duplicates Z: 83 69.441 2.420 0.801 0.610 0.939 0.659 CB 1.688 83 residues pruned to eliminate duplicates Z: 78 68.762 2.429 0.792 0.581 0.961 0.688 CB 1.734 78 residues pruned to eliminate duplicates Z: 11 8.920 2.000 0.052 0.560 0.900 0.700 CB 1.405 11 residues pruned to eliminate duplicates Z: 51 44.497 2.392 0.645 0.467 0.920 0.560 CB 1.798 51 residues pruned to eliminate duplicates Z: 84 72.581 2.478 0.740 0.627 0.940 0.711 CB 1.744 84 residues pruned to eliminate duplicates Z: 15 23.029 2.230 0.667 0.632 0.929 0.643 CB 1.574 15 residues pruned to eliminate duplicates Z: 8 18.754 2.265 0.643 0.628 1.000 0.857 CA 1.689 8 residues pruned to eliminate duplicates Z: 9 15.447 2.179 0.579 0.496 1.000 0.625 CB 1.594 9 residues pruned to eliminate duplicates Z: 11 11.078 1.884 0.511 0.435 1.000 0.700 CB 1.316 11 residues pruned to eliminate duplicates Z: 9 15.876 2.224 0.557 0.580 0.875 0.625 CA 1.715 9 residues pruned to eliminate duplicates Z: 74 64.654 2.464 0.699 0.567 0.945 0.644 CB 1.791 74 residues pruned to eliminate duplicates Z: 76 70.148 2.476 0.781 0.581 0.920 0.693 CB 1.847 76 residues pruned to eliminate duplicates Z: 35 36.142 2.251 0.710 0.609 0.941 0.676 CB 1.542 35 residues pruned to eliminate duplicates Z: 58 67.149 2.481 0.882 0.655 0.912 0.684 CB 1.807 58 residues pruned to eliminate duplicates Z: 61 69.019 2.528 0.760 0.717 0.900 0.600 CB 1.828 61 residues pruned to eliminate duplicates Z: 60 79.560 2.538 0.843 0.727 0.949 0.695 CB 1.901 60 residues pruned to eliminate duplicates Z: 55 77.802 2.569 0.827 0.765 0.944 0.741 CB 1.889 55 residues pruned to eliminate duplicates Z: 74 73.094 2.499 0.754 0.629 0.959 0.726 CB 1.802 74 residues pruned to eliminate duplicates Z: 34 51.723 2.409 0.813 0.738 0.939 0.697 CB 1.774 34 residues pruned to eliminate duplicates Z: 60 77.940 2.544 0.849 0.703 0.949 0.661 CB 1.888 60 residues pruned to eliminate duplicates Z: 54 73.420 2.581 0.765 0.748 0.962 0.698 CB 1.843 54 residues pruned to eliminate duplicates Z: 60 79.870 2.542 0.875 0.732 0.949 0.712 CB 1.865 60 residues pruned to eliminate duplicates Z: 74 82.188 2.548 0.833 0.647 0.959 0.740 CB 1.872 74 residues pruned to eliminate duplicates Z: 74 81.096 2.549 0.833 0.636 0.959 0.726 CB 1.864 74 residues pruned to eliminate duplicates Z: 60 82.843 2.577 0.871 0.724 0.966 0.746 CB 1.892 60 residues pruned to eliminate duplicates Z: 59 84.216 2.586 0.869 0.732 0.983 0.690 CB 1.890 59 residues pruned to eliminate duplicates Z: 75 78.133 2.523 0.808 0.640 0.932 0.703 CB 1.872 75 residues pruned to eliminate duplicates Z: 60 80.045 2.563 0.838 0.732 0.966 0.695 CB 1.858 60 residues pruned to eliminate duplicates Z: 60 83.213 2.562 0.857 0.733 0.966 0.763 CB 1.913 60 residues pruned to eliminate duplicates Z: 60 82.839 2.565 0.855 0.721 0.966 0.746 CB 1.922 60 residues pruned to eliminate duplicates Z: 75 79.796 2.499 0.961 0.631 0.932 0.716 CB 1.794 75 residues pruned to eliminate duplicates Z: 75 81.508 2.508 0.902 0.645 0.959 0.662 CB 1.808 75 residues pruned to eliminate duplicates Z: 78 71.333 2.476 0.827 0.612 0.922 0.714 CB 1.753 78 residues pruned to eliminate duplicates Z: 59 79.664 2.591 0.839 0.727 0.948 0.672 CB 1.887 59 residues pruned to eliminate duplicates Z: 60 85.647 2.555 0.992 0.712 0.949 0.729 CB 1.904 60 residues pruned to eliminate duplicates Z: 59 80.073 2.589 0.862 0.744 0.931 0.724 CB 1.883 59 residues pruned to eliminate duplicates Z: 73 69.385 2.458 0.796 0.595 0.931 0.653 CB 1.817 73 residues pruned to eliminate duplicates Z: 40 63.549 2.487 0.885 0.749 0.949 0.769 CB 1.832 40 residues pruned to eliminate duplicates Z: 75 79.222 2.512 0.838 0.651 0.959 0.676 CB 1.807 75 residues pruned to eliminate duplicates Z: 60 82.888 2.543 0.878 0.732 0.966 0.695 CB 1.898 60 residues pruned to eliminate duplicates 208 residues left after pruning, divided into chains as follows: A: 21 B: 8 C: 76 D: 19 E: 8 F: 76 CC for partial structure against native data = 35.56 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 1 used as input for final density modification = 0.300, Contrast = 0.513, Connect. = 0.737 for dens.mod. cycle 1 = 0.300, Contrast = 0.583, Connect. = 0.765 for dens.mod. cycle 2 = 0.300, Contrast = 0.721, Connect. = 0.803 for dens.mod. cycle 3 = 0.300, Contrast = 0.731, Connect. = 0.807 for dens.mod. cycle 4 = 0.300, Contrast = 0.747, Connect. = 0.811 for dens.mod. cycle 5 = 0.300, Contrast = 0.753, Connect. = 0.813 for dens.mod. cycle 6 = 0.300, Contrast = 0.761, Connect. = 0.815 for dens.mod. cycle 7 = 0.300, Contrast = 0.764, Connect. = 0.817 for dens.mod. cycle 8 = 0.300, Contrast = 0.768, Connect. = 0.818 for dens.mod. cycle 9 = 0.300, Contrast = 0.770, Connect. = 0.819 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 3.46 - 2.74 - 2.40 - 2.18 - 2.02 - 1.90 - 1.81 - 1.73 - 1.66 - 1.61 0.711 0.740 0.756 0.761 0.715 0.710 0.714 0.702 0.647 0.607 0.901 0.910 0.908 0.897 0.846 0.837 0.830 0.806 0.732 0.682 N 3868 3889 3823 3913 4018 3946 3699 3967 4091 3367 Estimated mean FOM = 0.707 Pseudo-free CC = 72.54 % Best trace (cycle 1 with CC 40.08%) was saved as ./2okf-1.6-parrot-hancs/2okf-1.6-parrot-hancs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.2 - Setup, data input and phasing 3.2 - FFTs and peak-searches 11.1 - Sphere of influence 0.4 - Rest of density modification 0.0 - Alpha-helix search 853.0 - Tripeptide search 5697.3 - Chain tracing 0.0 - NCS analysis 12.4 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 16:52:08 Total time: 6577.87 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 110.15 Used memory is bytes: 13236680