null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 14:56:23 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: ./2gnr-1.8-parrot-hancs/2gnr-1.8-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./2gnr-1.8-parrot-hancs/2gnr-1.8-parrot-hancs.ins Phases from ./2gnr-1.8-parrot-hancs/2gnr-1.8-parrot-hancs.phi Native data from ./2gnr-1.8-parrot-hancs/2gnr-1.8-parrot-hancs.hkl Listing output to ./2gnr-1.8-parrot-hancs/2gnr-1.8-parrot-hancs.lst Phases output to ./2gnr-1.8-parrot-hancs/2gnr-1.8-parrot-hancs.phs Poly-Ala trace output to ./2gnr-1.8-parrot-hancs/2gnr-1.8-parrot-hancs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 41 2 2 Allowed origin shift code: 9 31332 Reflections read from file ./2gnr-1.8-parrot-hancs/2gnr-1.8-parrot-hancs.phi 31332 Reflections read from file ./2gnr-1.8-parrot-hancs/2gnr-1.8-parrot-hancs.hkl 31332 Unique data, highest resolution = 1.800 Angstroms Anisotropic scaling: intensities multiplied by 0.000069h^2 +0.000069k^2 -0.000041l^2 +0.000000kl +0.000000hl +0.000000hk 42 Reflections with d > 2.000 and 0 in range 2.000 > d > 1.800 added Density sharpening factor set to 1.05 Fourier grid = 128 x 128 x 25 0.000 <= z <= 0.125 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.665 = 0.300, Contrast = 0.444, Connect. = 0.738 for dens.mod. cycle 1 = 0.300, Contrast = 0.516, Connect. = 0.736 for dens.mod. cycle 2 = 0.300, Contrast = 0.618, Connect. = 0.764 for dens.mod. cycle 3 = 0.300, Contrast = 0.648, Connect. = 0.774 for dens.mod. cycle 4 = 0.300, Contrast = 0.667, Connect. = 0.779 for dens.mod. cycle 5 = 0.300, Contrast = 0.679, Connect. = 0.782 for dens.mod. cycle 6 = 0.300, Contrast = 0.688, Connect. = 0.784 for dens.mod. cycle 7 = 0.300, Contrast = 0.696, Connect. = 0.786 for dens.mod. cycle 8 = 0.300, Contrast = 0.700, Connect. = 0.787 for dens.mod. cycle 9 = 0.300, Contrast = 0.705, Connect. = 0.788 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1312 peaks > 0.5 sigma used to seed fragment search Space for about 357 unique residues taking solvent into account 322 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 20.902 2.027 0.436 0.934 0.929 0.857 CB 1.442 B: 16 27.201 2.083 0.778 0.933 0.933 0.800 CB 1.418 15 residues pruned to eliminate duplicates C: 17 24.854 2.032 0.659 0.926 1.000 0.688 CB 1.293 17 residues pruned to eliminate duplicates D: 18 21.301 2.178 0.950 0.447 0.882 0.588 CB 1.456 E: 19 38.178 2.195 0.815 0.941 1.000 0.944 CB 1.567 F: 38 29.410 2.082 0.845 0.603 0.838 0.595 CB 1.363 19 residues pruned to eliminate duplicates G: 12 21.243 2.113 0.799 0.617 1.000 0.727 CB 1.509 H: 19 37.841 2.180 0.908 0.946 1.000 0.889 CB 1.482 19 residues pruned to eliminate duplicates I: 14 15.038 2.061 0.351 0.861 1.000 0.846 CB 1.100 J: 10 17.077 2.079 1.219 0.559 1.000 0.778 CB 1.165 K: 48 27.217 2.063 0.769 0.383 0.936 0.617 CB 1.316 35 residues pruned to eliminate duplicates L: 14 18.111 2.093 0.615 0.860 1.000 0.692 CB 1.093 14 residues pruned to eliminate duplicates M: 18 26.823 2.011 0.999 0.893 0.941 0.647 CB 1.234 16 residues pruned to eliminate duplicates N: 9 11.618 1.871 0.853 0.470 1.000 0.500 N 1.221 O: 19 40.006 2.174 1.021 0.941 1.000 0.944 CB 1.489 27 residues pruned to eliminate duplicates P: 16 34.397 2.107 1.013 0.881 1.000 0.733 CB 1.516 17 residues pruned to eliminate duplicates Q: 13 16.308 2.063 0.751 0.447 0.917 0.583 CB 1.502 12 residues pruned to eliminate duplicates R: 19 30.448 2.179 0.592 0.935 0.944 0.833 CB 1.526 19 residues pruned to eliminate duplicates S: 12 13.364 1.983 0.694 0.884 0.909 0.818 CB 0.953 T: 15 14.336 2.042 0.750 0.294 0.929 0.643 CB 1.455 U: 21 33.471 2.090 0.775 0.935 1.000 0.800 CB 1.406 21 residues pruned to eliminate duplicates V: 23 26.385 2.173 0.900 0.690 0.955 0.455 CB 1.199 15 residues pruned to eliminate duplicates W: 20 19.888 2.126 0.842 0.389 0.895 0.579 CB 1.465 20 residues pruned to eliminate duplicates X: 20 33.502 2.184 0.724 0.936 1.000 0.842 CB 1.422 20 residues pruned to eliminate duplicates Y: 13 15.367 2.067 0.849 0.405 0.833 0.667 CA 1.539 8 residues pruned to eliminate duplicates Z: 36 21.484 2.072 0.782 0.390 0.829 0.629 CB 1.334 36 residues pruned to eliminate duplicates Z: 13 17.786 2.021 1.006 0.468 0.917 0.500 CA 1.427 13 residues pruned to eliminate duplicates Z: 29 17.519 2.002 0.681 0.365 0.857 0.607 CB 1.326 28 residues pruned to eliminate duplicates Z: 9 11.430 1.939 1.021 0.381 0.750 0.500 CA 1.560 9 residues pruned to eliminate duplicates Z: 9 8.268 1.755 0.833 0.466 0.750 0.625 CB 1.254 9 residues pruned to eliminate duplicates Z: 19 30.367 2.164 0.637 0.931 1.000 0.944 CA 1.411 19 residues pruned to eliminate duplicates Z: 23 16.302 2.014 0.851 0.392 0.909 0.500 CB 1.150 23 residues pruned to eliminate duplicates Z: 15 12.893 1.894 0.279 0.869 1.000 0.857 CB 1.039 14 residues pruned to eliminate duplicates Z: 6 9.089 1.971 0.612 0.567 0.800 0.800 CB 1.500 Z: 15 15.080 2.069 0.937 0.345 0.929 0.857 CB 1.281 Z: 11 16.974 2.121 0.760 0.425 1.000 0.700 CB 1.554 11 residues pruned to eliminate duplicates Z: 43 32.386 2.126 0.893 0.416 0.976 0.619 CB 1.389 42 residues pruned to eliminate duplicates Z: 7 12.954 2.101 0.833 0.521 0.833 0.667 CA 1.614 8 residues pruned to eliminate duplicates Z: 7 11.071 1.829 1.073 0.709 0.833 0.833 CA 1.184 Z: 20 38.597 2.197 0.888 0.932 1.000 0.737 CB 1.491 Z: 16 31.160 2.106 1.041 0.878 1.000 0.667 CB 1.358 16 residues pruned to eliminate duplicates Z: 17 19.214 1.893 0.366 0.921 0.938 0.812 CA 1.395 17 residues pruned to eliminate duplicates Z: 26 18.693 2.033 0.831 0.370 0.840 0.560 CB 1.375 24 residues pruned to eliminate duplicates Z: 19 43.241 2.185 1.295 0.945 0.944 0.500 CB 1.489 20 residues pruned to eliminate duplicates Z: 7 13.841 2.018 0.800 0.651 0.833 0.833 CA 1.622 6 residues pruned to eliminate duplicates Z: 16 13.418 2.021 0.784 0.396 0.933 0.600 CB 1.148 15 residues pruned to eliminate duplicates Z: 20 11.124 2.122 0.710 0.349 0.789 0.579 CB 1.050 20 residues pruned to eliminate duplicates Z: 19 15.560 2.154 0.714 0.427 0.944 0.667 CB 1.135 23 residues pruned to eliminate duplicates Z: 17 12.327 2.003 0.707 0.375 0.938 0.812 CB 1.098 17 residues pruned to eliminate duplicates Z: 15 7.567 1.763 0.963 0.248 0.714 0.500 N 1.095 8 residues pruned to eliminate duplicates Z: 7 9.475 1.850 0.580 0.684 0.833 0.833 CA 1.341 7 residues pruned to eliminate duplicates Z: 36 18.600 1.935 0.735 0.403 0.886 0.571 CB 1.171 21 residues pruned to eliminate duplicates Z: 16 34.107 2.112 1.078 0.926 1.000 0.733 CB 1.407 17 residues pruned to eliminate duplicates Z: 19 36.138 2.163 1.057 0.949 0.944 0.722 CB 1.399 20 residues pruned to eliminate duplicates Z: 19 35.937 2.155 1.110 0.947 0.944 0.556 CB 1.363 19 residues pruned to eliminate duplicates Z: 18 14.687 1.946 0.743 0.617 0.824 0.471 CB 1.142 12 residues pruned to eliminate duplicates Z: 29 24.546 2.016 0.864 0.441 0.857 0.643 CB 1.530 29 residues pruned to eliminate duplicates Z: 25 18.737 2.035 0.706 0.341 0.917 0.667 CB 1.429 25 residues pruned to eliminate duplicates Z: 8 9.770 1.759 0.552 0.564 0.857 0.714 C 1.484 8 residues pruned to eliminate duplicates Z: 19 32.886 2.150 0.740 0.887 1.000 0.722 CB 1.494 19 residues pruned to eliminate duplicates Z: 11 16.798 2.148 0.622 0.920 1.000 0.500 CB 1.074 11 residues pruned to eliminate duplicates Z: 37 21.111 2.074 0.792 0.319 0.861 0.556 CB 1.343 37 residues pruned to eliminate duplicates Z: 18 13.004 2.027 0.592 0.424 0.824 0.588 CB 1.283 18 residues pruned to eliminate duplicates Z: 38 26.776 2.064 0.797 0.429 0.946 0.622 CB 1.350 38 residues pruned to eliminate duplicates Z: 31 19.953 1.934 0.237 0.820 0.867 0.733 CB 1.331 33 residues pruned to eliminate duplicates Z: 7 12.420 1.914 0.682 0.669 0.833 0.833 CA 1.617 8 residues pruned to eliminate duplicates Z: 6 7.555 2.040 0.337 0.636 0.800 0.600 CA 1.362 6 residues pruned to eliminate duplicates Z: 22 10.535 1.908 0.640 0.346 0.714 0.476 CB 1.217 22 residues pruned to eliminate duplicates Z: 24 17.015 1.885 0.713 0.442 0.870 0.565 CB 1.341 26 residues pruned to eliminate duplicates Z: 16 22.974 2.057 0.412 0.931 1.000 0.933 CB 1.427 16 residues pruned to eliminate duplicates Z: 11 17.577 2.105 0.930 0.464 0.900 0.700 CB 1.577 11 residues pruned to eliminate duplicates Z: 42 22.065 2.052 0.655 0.344 0.902 0.537 CB 1.332 42 residues pruned to eliminate duplicates Z: 8 12.502 1.990 0.701 0.542 0.857 0.714 CA 1.563 8 residues pruned to eliminate duplicates Z: 38 21.498 2.010 0.746 0.347 0.865 0.595 CB 1.374 38 residues pruned to eliminate duplicates Z: 11 15.539 2.071 0.724 0.907 1.000 1.000 CB 0.978 11 residues pruned to eliminate duplicates Z: 14 10.745 1.845 0.828 0.335 0.846 0.538 CB 1.251 10 residues pruned to eliminate duplicates Z: 21 20.229 1.993 1.008 0.677 0.900 0.450 CB 1.068 27 residues pruned to eliminate duplicates Z: 6 6.354 1.938 0.646 0.429 0.800 0.600 CB 1.199 Z: 34 30.431 2.092 0.900 0.412 0.939 0.636 CB 1.555 29 residues pruned to eliminate duplicates Z: 20 38.188 2.197 0.924 0.942 1.000 0.895 CB 1.437 19 residues pruned to eliminate duplicates Z: 16 13.569 1.834 0.476 0.857 1.000 0.800 CB 0.953 16 residues pruned to eliminate duplicates Z: 10 8.518 2.022 0.342 0.409 0.889 0.444 CB 1.295 Z: 49 28.267 2.095 0.650 0.419 0.917 0.667 CB 1.401 48 residues pruned to eliminate duplicates Z: 6 4.465 1.794 0.567 0.366 0.800 0.600 CB 1.025 Z: 28 26.813 2.083 0.833 0.663 0.926 0.667 CB 1.255 51 residues pruned to eliminate duplicates Z: 15 18.820 1.918 0.556 0.928 1.000 0.786 CB 1.180 15 residues pruned to eliminate duplicates Z: 31 15.608 1.920 0.540 0.355 0.833 0.433 CB 1.353 10 residues pruned to eliminate duplicates Z: 19 20.898 2.037 0.723 0.493 1.000 0.833 CB 1.413 31 residues pruned to eliminate duplicates Z: 11 8.997 2.047 0.646 0.260 0.800 0.600 CB 1.390 11 residues pruned to eliminate duplicates Z: 34 25.541 1.999 0.833 0.386 0.939 0.576 CB 1.458 31 residues pruned to eliminate duplicates Z: 29 23.943 2.005 0.838 0.458 0.893 0.393 CB 1.435 29 residues pruned to eliminate duplicates Z: 19 12.206 2.018 0.540 0.467 0.833 0.667 CB 1.149 19 residues pruned to eliminate duplicates Z: 22 21.526 2.025 0.770 0.700 1.000 0.476 CB 1.092 22 residues pruned to eliminate duplicates Z: 14 12.117 1.915 0.322 0.837 0.846 0.769 CB 1.174 14 residues pruned to eliminate duplicates Z: 8 14.736 2.269 0.744 0.526 0.857 0.714 CB 1.602 8 residues pruned to eliminate duplicates Z: 23 15.142 1.979 0.737 0.358 0.818 0.636 CB 1.338 22 residues pruned to eliminate duplicates Z: 31 20.704 2.016 0.818 0.364 0.867 0.600 CB 1.377 31 residues pruned to eliminate duplicates Z: 22 15.342 2.070 0.603 0.349 0.905 0.667 CB 1.313 22 residues pruned to eliminate duplicates Z: 8 9.243 1.887 0.938 0.462 0.714 0.571 CB 1.391 8 residues pruned to eliminate duplicates Z: 26 24.095 2.062 0.628 0.440 1.000 0.560 CB 1.527 26 residues pruned to eliminate duplicates Z: 36 21.131 2.163 0.717 0.352 0.857 0.600 CB 1.318 35 residues pruned to eliminate duplicates Z: 21 33.617 2.061 0.964 0.918 0.950 0.700 CB 1.379 21 residues pruned to eliminate duplicates Z: 29 24.953 2.007 0.908 0.441 0.929 0.500 CB 1.410 29 residues pruned to eliminate duplicates Z: 29 19.760 2.005 0.750 0.368 0.929 0.571 CB 1.320 28 residues pruned to eliminate duplicates Z: 18 11.276 2.056 0.476 0.279 0.941 0.588 CB 1.230 18 residues pruned to eliminate duplicates Z: 39 21.544 2.007 0.664 0.391 0.868 0.500 CB 1.353 39 residues pruned to eliminate duplicates Z: 11 21.390 2.160 0.951 0.935 1.000 0.400 CB 1.118 11 residues pruned to eliminate duplicates Z: 22 14.128 2.093 0.434 0.391 0.810 0.619 CB 1.424 22 residues pruned to eliminate duplicates Z: 28 19.144 1.974 0.762 0.391 0.963 0.519 CB 1.235 28 residues pruned to eliminate duplicates Z: 12 6.035 1.801 0.568 0.329 0.909 0.455 CB 0.855 12 residues pruned to eliminate duplicates Z: 12 13.881 2.000 0.583 0.896 1.000 0.818 CB 0.947 12 residues pruned to eliminate duplicates Z: 19 17.261 2.087 0.952 0.374 0.889 0.611 CB 1.286 19 residues pruned to eliminate duplicates Z: 26 23.862 2.095 0.865 0.444 0.960 0.840 CB 1.347 26 residues pruned to eliminate duplicates Z: 8 6.388 1.895 0.231 0.607 0.714 0.714 CA 1.309 8 residues pruned to eliminate duplicates Z: 20 15.089 1.973 0.669 0.418 0.895 0.632 CB 1.280 20 residues pruned to eliminate duplicates Z: 12 13.576 1.979 0.667 0.890 0.909 0.364 CB 0.982 12 residues pruned to eliminate duplicates Z: 15 20.273 2.067 1.231 0.677 0.857 0.643 CB 1.165 15 residues pruned to eliminate duplicates Z: 27 17.376 2.044 0.560 0.391 0.808 0.500 CB 1.485 27 residues pruned to eliminate duplicates Z: 11 9.185 1.820 0.893 0.428 0.900 0.600 CB 1.009 11 residues pruned to eliminate duplicates Z: 7 3.448 1.679 0.301 0.546 0.667 0.667 CB 0.925 6 residues pruned to eliminate duplicates Z: 12 12.740 2.009 0.612 0.452 0.818 0.727 CB 1.522 12 residues pruned to eliminate duplicates Z: 7 4.248 1.921 0.341 0.362 0.667 0.333 CA 1.172 7 residues pruned to eliminate duplicates Z: 17 14.171 2.058 0.711 0.342 0.812 0.500 CB 1.471 17 residues pruned to eliminate duplicates Z: 17 16.013 1.999 1.103 0.512 0.812 0.688 CB 1.158 17 residues pruned to eliminate duplicates Z: 16 13.571 2.053 0.683 0.360 0.933 0.800 CB 1.263 16 residues pruned to eliminate duplicates Z: 7 12.865 2.056 0.987 0.676 0.833 0.833 CA 1.311 Z: 13 8.729 1.918 0.659 0.372 0.833 0.500 CB 1.090 13 residues pruned to eliminate duplicates Z: 30 23.031 2.056 0.772 0.427 0.897 0.517 CB 1.413 30 residues pruned to eliminate duplicates Z: 44 26.137 2.104 0.705 0.429 0.884 0.581 CB 1.354 44 residues pruned to eliminate duplicates Z: 6 4.310 2.081 0.289 0.661 0.600 0.600 CB 1.031 6 residues pruned to eliminate duplicates Z: 11 15.465 2.117 0.008 0.916 1.000 1.000 CB 1.618 11 residues pruned to eliminate duplicates Z: 27 24.363 1.975 0.843 0.470 0.962 0.577 CB 1.406 27 residues pruned to eliminate duplicates Z: 10 4.680 1.831 0.232 0.276 1.000 0.778 CB 0.892 Z: 9 11.442 1.907 0.498 0.539 1.000 0.750 CB 1.363 9 residues pruned to eliminate duplicates Z: 6 3.611 1.813 -0.031 0.573 0.800 0.600 CB 1.071 6 residues pruned to eliminate duplicates Z: 47 22.489 2.031 0.684 0.362 0.848 0.522 CB 1.327 47 residues pruned to eliminate duplicates Z: 7 10.851 2.126 0.932 0.506 0.833 0.500 CA 1.286 7 residues pruned to eliminate duplicates Z: 12 16.169 2.169 0.832 0.491 0.909 0.727 CB 1.361 12 residues pruned to eliminate duplicates Z: 49 24.269 1.999 0.737 0.368 0.938 0.521 CB 1.239 49 residues pruned to eliminate duplicates Z: 26 24.320 1.984 0.924 0.481 0.960 0.520 CB 1.353 26 residues pruned to eliminate duplicates Z: 21 25.284 2.073 1.048 0.744 0.900 0.700 CB 1.190 21 residues pruned to eliminate duplicates Z: 15 4.423 1.428 0.190 0.328 0.929 0.286 CB 0.905 15 residues pruned to eliminate duplicates Z: 40 16.008 1.994 0.444 0.364 0.872 0.667 CB 1.182 40 residues pruned to eliminate duplicates Z: 24 13.756 2.029 0.607 0.396 0.870 0.522 CB 1.129 24 residues pruned to eliminate duplicates Z: 9 3.552 1.586 0.316 0.236 0.875 0.625 CB 0.934 Z: 6 2.683 1.392 0.448 0.299 0.800 0.400 C 0.931 Z: 12 14.032 2.147 0.503 0.399 0.909 0.818 CA 1.605 12 residues pruned to eliminate duplicates Z: 35 20.367 2.077 0.598 0.408 0.882 0.441 CB 1.314 35 residues pruned to eliminate duplicates Z: 6 7.632 1.675 1.079 0.565 0.800 0.600 CB 1.150 6 residues pruned to eliminate duplicates Z: 40 15.304 1.924 0.540 0.384 0.821 0.513 CB 1.141 40 residues pruned to eliminate duplicates Z: 7 15.557 2.081 0.767 0.664 1.000 0.833 CB 1.484 7 residues pruned to eliminate duplicates Z: 9 11.616 1.906 0.795 0.865 1.000 0.750 CB 0.879 9 residues pruned to eliminate duplicates Z: 12 12.598 2.122 0.293 0.933 1.000 0.727 CB 0.967 12 residues pruned to eliminate duplicates Z: 11 17.841 2.023 1.094 0.470 0.900 0.500 CB 1.526 11 residues pruned to eliminate duplicates Z: 9 8.053 1.712 0.330 0.512 0.875 0.500 CB 1.412 9 residues pruned to eliminate duplicates Z: 23 7.764 1.909 0.601 0.283 0.636 0.545 CB 1.087 23 residues pruned to eliminate duplicates Z: 7 15.833 1.948 0.951 0.734 1.000 0.833 CA 1.378 7 residues pruned to eliminate duplicates Z: 8 3.864 1.434 0.762 0.359 0.857 0.714 CB 0.785 8 residues pruned to eliminate duplicates Z: 16 9.030 1.864 0.687 0.334 0.733 0.533 CB 1.212 16 residues pruned to eliminate duplicates Z: 30 24.838 2.011 0.759 0.462 0.931 0.552 CB 1.455 30 residues pruned to eliminate duplicates Z: 37 17.753 2.046 0.671 0.342 0.889 0.583 CB 1.156 37 residues pruned to eliminate duplicates Z: 8 7.042 2.069 0.584 0.377 0.714 0.571 CB 1.296 8 residues pruned to eliminate duplicates Z: 6 5.535 1.938 0.258 0.802 1.000 0.800 CB 0.780 Z: 16 31.775 1.990 1.349 0.887 1.000 0.400 CB 1.265 16 residues pruned to eliminate duplicates Z: 23 16.548 2.151 0.702 0.359 0.864 0.591 CB 1.300 23 residues pruned to eliminate duplicates Z: 19 28.632 2.186 0.348 0.957 1.000 1.000 CA 1.572 19 residues pruned to eliminate duplicates Z: 22 32.152 2.164 1.037 0.753 1.000 0.571 CB 1.271 22 residues pruned to eliminate duplicates Z: 9 6.973 1.860 0.878 0.185 0.875 0.625 CB 1.177 9 residues pruned to eliminate duplicates Z: 18 8.499 2.011 0.438 0.254 0.765 0.471 CB 1.236 18 residues pruned to eliminate duplicates Z: 7 4.416 1.931 0.470 0.211 0.833 0.667 CB 1.072 7 residues pruned to eliminate duplicates Z: 13 10.799 2.093 0.943 0.390 0.750 0.500 CB 1.148 13 residues pruned to eliminate duplicates Z: 14 14.582 2.069 0.414 0.881 1.000 0.769 CB 1.001 14 residues pruned to eliminate duplicates Z: 6 3.811 1.525 0.435 0.826 0.800 0.600 N 0.734 6 residues pruned to eliminate duplicates Z: 11 7.625 2.017 0.754 0.440 0.700 0.700 CB 1.036 11 residues pruned to eliminate duplicates Z: 8 5.996 1.895 0.028 0.432 1.000 0.714 CB 1.248 8 residues pruned to eliminate duplicates Z: 20 15.282 2.075 0.617 0.428 0.947 0.526 CB 1.188 20 residues pruned to eliminate duplicates Z: 9 16.186 1.974 0.979 0.552 1.000 1.000 CB 1.392 9 residues pruned to eliminate duplicates Z: 11 9.401 1.847 0.414 0.801 1.000 0.800 CB 0.875 11 residues pruned to eliminate duplicates Z: 6 9.879 2.123 0.629 0.267 1.000 0.800 CB 1.665 6 residues pruned to eliminate duplicates Z: 13 8.831 1.974 0.383 0.404 0.833 0.667 CB 1.240 13 residues pruned to eliminate duplicates Z: 6 4.854 1.916 0.620 0.145 0.800 0.400 CB 1.356 6 residues pruned to eliminate duplicates Z: 35 19.835 2.026 0.637 0.448 0.794 0.529 CB 1.363 35 residues pruned to eliminate duplicates Z: 34 20.297 1.993 0.628 0.426 0.879 0.636 CB 1.339 34 residues pruned to eliminate duplicates Z: 6 3.170 1.830 0.379 0.287 0.600 0.600 CA 1.189 Z: 19 13.190 1.840 0.668 0.398 0.833 0.556 CB 1.353 18 residues pruned to eliminate duplicates Z: 8 14.103 1.973 0.956 0.567 0.857 0.571 CB 1.510 8 residues pruned to eliminate duplicates Z: 33 25.950 1.995 0.868 0.618 0.906 0.500 CB 1.215 33 residues pruned to eliminate duplicates Z: 10 7.615 1.580 0.238 0.631 1.000 0.667 CB 1.147 10 residues pruned to eliminate duplicates Z: 6 4.640 1.715 0.404 0.295 0.800 0.800 CB 1.355 5 residues pruned to eliminate duplicates Z: 16 11.555 1.816 0.769 0.501 0.800 0.533 CB 1.159 16 residues pruned to eliminate duplicates Z: 14 12.257 2.064 0.604 0.395 0.769 0.538 CB 1.491 14 residues pruned to eliminate duplicates Z: 21 33.837 2.099 0.905 0.842 0.950 0.700 CB 1.484 22 residues pruned to eliminate duplicates Z: 17 15.221 2.049 0.652 0.409 0.875 0.688 CB 1.414 17 residues pruned to eliminate duplicates Z: 15 30.109 2.054 1.026 0.885 1.000 0.786 CB 1.396 15 residues pruned to eliminate duplicates Z: 15 11.171 1.998 0.749 0.380 0.786 0.714 CB 1.235 15 residues pruned to eliminate duplicates Z: 7 5.182 1.271 0.545 0.709 1.000 0.667 CB 0.891 7 residues pruned to eliminate duplicates Z: 7 6.652 1.831 0.552 0.551 0.833 0.667 CB 1.091 7 residues pruned to eliminate duplicates Z: 10 6.304 1.698 0.800 0.411 0.667 0.556 CB 1.131 10 residues pruned to eliminate duplicates Z: 11 15.176 2.059 0.727 0.443 1.000 0.800 CB 1.431 12 residues pruned to eliminate duplicates Z: 11 10.012 2.101 0.390 0.474 0.800 0.500 CB 1.391 11 residues pruned to eliminate duplicates Z: 12 18.778 1.997 0.726 0.599 1.000 0.818 CB 1.494 12 residues pruned to eliminate duplicates Z: 22 15.012 2.030 0.501 0.426 0.810 0.619 CB 1.435 22 residues pruned to eliminate duplicates Z: 11 18.902 2.193 0.842 0.524 0.900 0.800 CA 1.606 11 residues pruned to eliminate duplicates Z: 8 11.032 1.988 0.611 0.619 1.000 0.857 CB 1.164 8 residues pruned to eliminate duplicates Z: 23 15.399 2.076 0.615 0.386 0.909 0.500 CB 1.215 23 residues pruned to eliminate duplicates Z: 25 20.313 2.057 0.791 0.412 0.917 0.542 CB 1.347 25 residues pruned to eliminate duplicates Z: 7 14.139 1.702 1.314 0.720 1.000 1.000 CA 1.201 7 residues pruned to eliminate duplicates Z: 10 4.643 1.666 0.823 0.630 0.778 0.667 CB 0.580 Z: 13 13.418 2.071 0.797 0.346 0.833 0.333 CB 1.476 13 residues pruned to eliminate duplicates Z: 9 10.051 1.792 0.548 0.458 0.875 0.500 CB 1.528 9 residues pruned to eliminate duplicates Z: 17 14.580 2.042 0.472 0.491 0.875 0.500 CB 1.399 17 residues pruned to eliminate duplicates Z: 40 22.430 2.036 0.958 0.372 0.846 0.564 CB 1.221 40 residues pruned to eliminate duplicates Z: 33 26.394 2.104 0.692 0.541 0.938 0.656 CB 1.343 33 residues pruned to eliminate duplicates Z: 23 11.755 1.909 0.434 0.384 0.909 0.500 CB 1.139 23 residues pruned to eliminate duplicates Z: 16 23.817 2.063 1.067 0.680 1.000 0.533 CB 1.223 16 residues pruned to eliminate duplicates Z: 11 11.696 1.848 0.933 0.592 0.800 0.600 CB 1.185 11 residues pruned to eliminate duplicates 245 residues left after pruning, divided into chains as follows: A: 26 B: 82 C: 47 D: 16 E: 74 CC for partial structure against native data = 38.42 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.466, Connect. = 0.717 for dens.mod. cycle 1 = 0.300, Contrast = 0.542, Connect. = 0.749 for dens.mod. cycle 2 = 0.300, Contrast = 0.655, Connect. = 0.777 for dens.mod. cycle 3 = 0.300, Contrast = 0.670, Connect. = 0.780 for dens.mod. cycle 4 = 0.300, Contrast = 0.686, Connect. = 0.784 for dens.mod. cycle 5 = 0.300, Contrast = 0.694, Connect. = 0.785 for dens.mod. cycle 6 = 0.300, Contrast = 0.702, Connect. = 0.787 for dens.mod. cycle 7 = 0.300, Contrast = 0.707, Connect. = 0.788 for dens.mod. cycle 8 = 0.300, Contrast = 0.711, Connect. = 0.789 for dens.mod. cycle 9 = 0.300, Contrast = 0.714, Connect. = 0.790 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1265 peaks > 0.5 sigma used to seed fragment search Space for about 357 unique residues taking solvent into account 326 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 19 32.142 2.247 0.473 0.942 1.000 0.889 CA 1.588 B: 15 24.835 2.192 0.352 0.934 0.929 0.857 CA 1.682 C: 16 28.078 2.209 0.392 0.935 1.000 0.933 CB 1.644 15 residues pruned to eliminate duplicates D: 13 17.028 2.146 0.778 0.364 0.917 0.667 CB 1.626 E: 39 24.688 2.201 0.693 0.331 0.868 0.605 CB 1.490 F: 16 33.989 2.241 0.717 0.938 1.000 0.933 CB 1.585 16 residues pruned to eliminate duplicates G: 49 31.347 2.219 0.714 0.409 0.896 0.604 CB 1.460 19 residues pruned to eliminate duplicates H: 14 28.583 2.269 0.631 0.912 0.923 0.923 CB 1.644 14 residues pruned to eliminate duplicates I: 40 26.569 2.215 0.620 0.358 0.846 0.590 CB 1.633 40 residues pruned to eliminate duplicates J: 12 17.202 2.226 0.536 0.492 1.000 0.818 CA 1.528 K: 21 34.804 2.203 0.564 0.920 1.000 0.850 CA 1.591 19 residues pruned to eliminate duplicates L: 11 16.405 2.202 0.584 0.536 0.900 0.800 CB 1.595 13 residues pruned to eliminate duplicates M: 36 29.945 2.271 0.669 0.407 0.886 0.629 CB 1.663 35 residues pruned to eliminate duplicates N: 32 36.977 2.156 0.693 0.839 0.935 0.645 CB 1.453 21 residues pruned to eliminate duplicates O: 31 37.482 2.150 0.583 0.860 1.000 0.733 CB 1.479 32 residues pruned to eliminate duplicates P: 49 32.481 2.214 0.685 0.396 0.958 0.646 CB 1.464 49 residues pruned to eliminate duplicates Q: 23 11.649 1.978 0.569 0.385 0.773 0.500 CB 1.170 23 residues pruned to eliminate duplicates R: 53 28.801 2.212 0.744 0.370 0.865 0.577 CB 1.376 53 residues pruned to eliminate duplicates S: 12 7.506 1.982 0.492 0.274 0.818 0.364 CB 1.210 12 residues pruned to eliminate duplicates T: 9 10.939 2.029 0.780 0.491 0.875 0.500 CB 1.235 U: 12 26.372 2.355 0.422 0.933 1.000 1.000 CA 1.657 12 residues pruned to eliminate duplicates V: 53 34.624 2.171 0.887 0.410 0.885 0.635 CB 1.456 53 residues pruned to eliminate duplicates W: 30 19.950 2.041 0.694 0.352 0.931 0.655 CB 1.350 X: 21 31.873 2.259 0.966 0.719 0.950 0.500 CB 1.387 13 residues pruned to eliminate duplicates Y: 28 36.243 2.257 1.027 0.653 0.889 0.630 CB 1.488 28 residues pruned to eliminate duplicates Z: 17 24.197 2.050 0.564 0.935 1.000 0.750 CB 1.315 17 residues pruned to eliminate duplicates Z: 10 7.439 1.824 0.477 0.424 0.889 0.556 CA 1.121 9 residues pruned to eliminate duplicates Z: 50 32.124 2.201 0.648 0.422 0.918 0.592 CB 1.495 49 residues pruned to eliminate duplicates Z: 15 36.218 2.208 0.905 0.911 1.000 0.714 CB 1.631 16 residues pruned to eliminate duplicates Z: 56 30.018 2.171 0.581 0.409 0.964 0.564 CB 1.346 69 residues pruned to eliminate duplicates Z: 57 33.413 2.210 0.767 0.398 0.875 0.661 CB 1.456 41 residues pruned to eliminate duplicates Z: 19 19.603 2.151 0.499 0.429 0.944 0.500 CB 1.634 21 residues pruned to eliminate duplicates Z: 34 28.352 2.270 0.724 0.386 0.909 0.545 CB 1.566 34 residues pruned to eliminate duplicates Z: 13 16.339 2.098 0.793 0.833 0.917 0.833 CB 1.026 13 residues pruned to eliminate duplicates Z: 13 16.502 2.079 0.513 0.912 1.000 1.000 CB 1.072 13 residues pruned to eliminate duplicates Z: 12 14.748 2.231 0.746 0.501 0.818 0.727 CA 1.394 Z: 12 13.300 2.139 0.909 0.415 0.636 0.636 CA 1.685 11 residues pruned to eliminate duplicates Z: 20 29.570 2.245 0.349 0.896 1.000 0.947 CA 1.604 20 residues pruned to eliminate duplicates Z: 12 16.971 2.047 0.947 0.870 1.000 0.818 CB 0.937 Z: 12 18.930 2.178 0.334 0.912 0.909 0.909 CA 1.530 12 residues pruned to eliminate duplicates Z: 57 35.066 2.245 0.710 0.410 0.911 0.625 CB 1.473 69 residues pruned to eliminate duplicates Z: 16 34.685 2.160 0.999 0.902 1.000 0.800 CB 1.479 16 residues pruned to eliminate duplicates Z: 24 19.719 2.174 0.616 0.361 0.870 0.652 CB 1.563 24 residues pruned to eliminate duplicates Z: 15 11.590 1.939 0.835 0.288 0.857 0.500 CB 1.289 15 residues pruned to eliminate duplicates Z: 16 20.232 2.099 0.592 0.707 0.933 0.400 CB 1.388 12 residues pruned to eliminate duplicates Z: 28 32.744 2.141 0.906 0.674 0.926 0.667 CB 1.420 16 residues pruned to eliminate duplicates Z: 28 34.310 2.156 1.039 0.648 0.926 0.667 CB 1.414 28 residues pruned to eliminate duplicates Z: 58 38.216 2.246 0.669 0.441 0.965 0.596 CB 1.487 57 residues pruned to eliminate duplicates Z: 47 48.429 2.245 0.923 0.726 0.913 0.587 CB 1.478 47 residues pruned to eliminate duplicates Z: 36 25.063 2.274 0.742 0.331 0.829 0.486 CB 1.553 12 residues pruned to eliminate duplicates Z: 18 51.726 2.410 1.040 0.948 1.000 0.765 CA 1.762 18 residues pruned to eliminate duplicates Z: 8 15.826 2.202 1.164 0.629 0.714 0.714 CB 1.557 Z: 35 27.526 2.286 0.785 0.361 0.853 0.676 CB 1.575 36 residues pruned to eliminate duplicates Z: 8 6.815 1.762 0.928 0.389 0.714 0.429 CA 1.194 8 residues pruned to eliminate duplicates Z: 15 33.596 2.163 0.731 0.934 1.000 1.000 CA 1.672 14 residues pruned to eliminate duplicates Z: 24 13.524 1.970 0.610 0.395 0.870 0.565 CB 1.142 24 residues pruned to eliminate duplicates Z: 17 33.360 2.154 0.794 0.916 1.000 0.625 CB 1.524 16 residues pruned to eliminate duplicates Z: 35 26.604 2.250 0.706 0.350 0.882 0.559 CB 1.585 35 residues pruned to eliminate duplicates Z: 29 30.233 2.164 0.928 0.484 0.964 0.786 CB 1.443 29 residues pruned to eliminate duplicates Z: 12 14.205 2.202 0.499 0.457 0.818 0.636 CA 1.658 12 residues pruned to eliminate duplicates Z: 17 31.967 2.126 0.913 0.903 1.000 0.688 CB 1.401 17 residues pruned to eliminate duplicates Z: 41 24.122 2.156 0.734 0.415 0.825 0.475 CB 1.351 41 residues pruned to eliminate duplicates Z: 18 39.974 2.390 0.652 0.953 1.000 0.824 CA 1.690 18 residues pruned to eliminate duplicates Z: 20 41.621 2.254 0.772 0.942 1.000 0.842 CA 1.657 20 residues pruned to eliminate duplicates Z: 15 15.412 2.010 0.657 0.307 0.929 0.571 CB 1.649 15 residues pruned to eliminate duplicates Z: 17 30.457 2.147 0.764 0.917 0.938 0.562 CB 1.513 17 residues pruned to eliminate duplicates Z: 57 42.617 2.223 0.859 0.544 0.911 0.554 CB 1.450 71 residues pruned to eliminate duplicates Z: 16 13.930 2.098 0.511 0.378 0.867 0.667 CB 1.491 16 residues pruned to eliminate duplicates Z: 35 23.225 2.256 0.742 0.339 0.794 0.559 CB 1.521 35 residues pruned to eliminate duplicates Z: 12 10.492 2.158 0.496 0.442 0.909 0.636 CB 1.145 12 residues pruned to eliminate duplicates Z: 7 8.208 1.890 0.794 0.583 0.667 0.667 CA 1.370 Z: 19 33.163 2.276 0.428 0.948 1.000 0.889 CA 1.661 19 residues pruned to eliminate duplicates Z: 30 29.252 2.156 0.663 0.682 0.931 0.552 CB 1.376 30 residues pruned to eliminate duplicates Z: 12 36.163 2.362 0.897 0.940 1.000 0.636 CA 1.691 12 residues pruned to eliminate duplicates Z: 16 29.958 2.143 0.892 0.921 0.933 0.867 CB 1.438 16 residues pruned to eliminate duplicates Z: 41 20.848 2.178 0.671 0.308 0.800 0.500 CB 1.402 41 residues pruned to eliminate duplicates Z: 38 24.158 2.163 0.682 0.388 0.811 0.676 CB 1.516 21 residues pruned to eliminate duplicates Z: 14 14.055 2.055 0.424 0.878 0.923 0.769 CB 1.047 14 residues pruned to eliminate duplicates Z: 35 33.989 2.164 0.785 0.446 0.971 0.676 CB 1.643 35 residues pruned to eliminate duplicates Z: 20 21.668 2.194 0.848 0.437 0.842 0.737 CB 1.555 20 residues pruned to eliminate duplicates Z: 13 12.620 2.065 0.308 0.844 0.917 0.583 CB 1.094 13 residues pruned to eliminate duplicates Z: 13 15.935 2.076 0.588 0.865 1.000 0.667 CB 1.022 13 residues pruned to eliminate duplicates Z: 37 30.533 2.250 0.751 0.401 0.861 0.722 CB 1.666 37 residues pruned to eliminate duplicates Z: 51 29.410 2.166 0.649 0.369 0.920 0.620 CB 1.457 51 residues pruned to eliminate duplicates Z: 18 50.569 2.397 1.018 0.954 1.000 0.647 CA 1.743 18 residues pruned to eliminate duplicates Z: 14 14.336 2.067 0.893 0.422 0.846 0.615 CB 1.303 42 residues pruned to eliminate duplicates Z: 25 23.120 2.135 0.592 0.437 1.000 0.667 CB 1.483 25 residues pruned to eliminate duplicates Z: 8 11.427 2.108 0.704 0.495 0.857 0.429 CA 1.409 8 residues pruned to eliminate duplicates Z: 6 9.700 1.762 0.664 0.661 0.800 0.800 CA 1.593 7 residues pruned to eliminate duplicates Z: 34 24.660 2.156 0.707 0.428 0.939 0.576 CB 1.338 34 residues pruned to eliminate duplicates Z: 49 30.172 2.170 0.662 0.424 0.917 0.604 CB 1.426 49 residues pruned to eliminate duplicates Z: 24 17.894 2.209 0.565 0.359 0.913 0.652 CB 1.376 24 residues pruned to eliminate duplicates Z: 7 9.314 1.914 1.034 0.519 0.667 0.667 CB 1.437 6 residues pruned to eliminate duplicates Z: 17 36.872 2.335 0.629 0.932 1.000 0.438 CB 1.692 17 residues pruned to eliminate duplicates Z: 20 40.976 2.248 0.773 0.941 1.000 0.632 CA 1.637 20 residues pruned to eliminate duplicates Z: 48 35.342 2.229 0.764 0.385 0.957 0.553 CB 1.548 49 residues pruned to eliminate duplicates Z: 30 20.257 2.158 0.581 0.346 0.897 0.586 CB 1.453 30 residues pruned to eliminate duplicates Z: 16 16.603 2.102 0.710 0.391 0.933 0.733 CB 1.433 16 residues pruned to eliminate duplicates Z: 13 14.125 2.049 0.300 0.890 1.000 0.833 CB 1.102 Z: 9 8.933 1.895 0.285 0.525 1.000 0.625 CA 1.265 9 residues pruned to eliminate duplicates Z: 22 36.385 2.183 0.917 0.816 0.905 0.619 CA 1.593 22 residues pruned to eliminate duplicates Z: 44 29.857 2.205 0.673 0.467 0.860 0.628 CB 1.483 44 residues pruned to eliminate duplicates Z: 8 7.040 1.752 0.450 0.632 0.857 0.857 CB 1.080 Z: 11 19.622 2.088 0.985 0.915 0.900 0.400 CB 1.176 13 residues pruned to eliminate duplicates Z: 7 9.212 2.199 0.569 0.800 0.667 0.167 CB 1.258 7 residues pruned to eliminate duplicates Z: 22 36.299 2.166 0.869 0.860 0.905 0.714 CA 1.591 22 residues pruned to eliminate duplicates Z: 12 14.203 2.168 0.446 0.909 0.909 0.818 CB 1.066 12 residues pruned to eliminate duplicates Z: 25 17.404 2.250 0.505 0.341 0.875 0.542 CB 1.425 25 residues pruned to eliminate duplicates Z: 7 3.800 1.695 0.614 0.294 0.667 0.333 CB 1.070 Z: 7 13.780 2.140 0.803 0.569 0.833 0.500 CA 1.637 7 residues pruned to eliminate duplicates Z: 31 19.765 2.103 0.700 0.365 0.833 0.567 CB 1.401 31 residues pruned to eliminate duplicates Z: 13 12.502 2.106 0.629 0.329 0.833 0.667 CB 1.524 13 residues pruned to eliminate duplicates Z: 19 18.045 2.073 0.760 0.409 0.944 0.667 CB 1.358 19 residues pruned to eliminate duplicates Z: 31 28.121 2.149 0.810 0.645 0.867 0.600 CB 1.330 31 residues pruned to eliminate duplicates Z: 7 8.146 1.871 0.429 0.600 0.833 0.667 CB 1.357 8 residues pruned to eliminate duplicates Z: 28 20.192 2.104 0.683 0.386 0.963 0.778 CB 1.286 28 residues pruned to eliminate duplicates Z: 29 35.437 2.184 0.896 0.681 0.964 0.679 CB 1.420 29 residues pruned to eliminate duplicates Z: 45 20.762 2.004 0.523 0.390 0.886 0.591 CB 1.300 45 residues pruned to eliminate duplicates Z: 15 14.740 2.144 0.708 0.373 0.786 0.714 CB 1.568 15 residues pruned to eliminate duplicates Z: 48 26.725 2.073 0.641 0.389 0.957 0.723 CB 1.347 48 residues pruned to eliminate duplicates Z: 7 5.614 1.548 0.186 0.862 0.833 0.667 N 1.099 7 residues pruned to eliminate duplicates Z: 7 12.227 2.144 0.448 0.406 1.000 0.667 CA 1.776 6 residues pruned to eliminate duplicates Z: 7 5.313 1.695 0.842 0.360 0.667 0.333 CA 1.212 Z: 33 29.632 2.191 0.780 0.403 0.938 0.625 CB 1.586 33 residues pruned to eliminate duplicates Z: 26 19.968 2.157 0.453 0.482 0.880 0.640 CB 1.475 26 residues pruned to eliminate duplicates Z: 6 12.091 2.008 0.661 0.494 1.000 1.000 CB 1.631 6 residues pruned to eliminate duplicates Z: 11 6.741 1.947 0.273 0.402 0.700 0.400 CB 1.363 11 residues pruned to eliminate duplicates Z: 8 9.612 1.765 0.966 0.571 0.714 0.714 CB 1.369 7 residues pruned to eliminate duplicates Z: 7 9.897 2.185 0.447 0.537 0.833 0.833 CB 1.480 7 residues pruned to eliminate duplicates Z: 41 36.213 2.199 0.752 0.596 0.900 0.625 CB 1.506 41 residues pruned to eliminate duplicates Z: 38 26.460 2.191 0.669 0.385 0.946 0.649 CB 1.422 38 residues pruned to eliminate duplicates Z: 43 25.715 2.188 0.674 0.358 0.833 0.619 CB 1.516 50 residues pruned to eliminate duplicates Z: 10 9.792 1.875 1.038 0.424 0.778 0.667 CB 1.189 10 residues pruned to eliminate duplicates Z: 6 9.633 1.907 0.256 0.795 1.000 0.800 CA 1.388 6 residues pruned to eliminate duplicates Z: 19 9.875 1.863 0.347 0.419 0.889 0.333 CB 1.135 19 residues pruned to eliminate duplicates Z: 21 31.112 2.174 0.929 0.744 0.950 0.550 CB 1.404 12 residues pruned to eliminate duplicates Z: 23 19.213 2.044 0.613 0.485 0.955 0.636 CB 1.322 23 residues pruned to eliminate duplicates Z: 14 18.899 2.113 0.682 0.881 1.000 0.615 CB 1.068 14 residues pruned to eliminate duplicates Z: 8 8.897 1.796 0.567 0.648 0.857 0.714 CB 1.214 8 residues pruned to eliminate duplicates Z: 13 11.636 1.880 0.862 0.410 0.917 0.583 CB 1.150 13 residues pruned to eliminate duplicates Z: 7 13.951 2.008 0.704 0.779 0.833 0.667 CA 1.561 7 residues pruned to eliminate duplicates Z: 14 12.842 2.088 0.111 0.870 1.000 0.846 CB 1.121 14 residues pruned to eliminate duplicates Z: 13 14.549 2.070 0.342 0.846 1.000 0.917 CB 1.123 12 residues pruned to eliminate duplicates Z: 6 7.703 1.974 0.357 0.450 0.800 0.400 CB 1.691 6 residues pruned to eliminate duplicates Z: 20 12.340 2.053 0.693 0.335 0.789 0.579 CB 1.237 20 residues pruned to eliminate duplicates Z: 11 19.304 2.134 0.656 0.635 1.000 0.700 CB 1.523 11 residues pruned to eliminate duplicates Z: 23 27.718 2.200 0.890 0.717 0.909 0.591 CB 1.285 23 residues pruned to eliminate duplicates Z: 11 19.565 2.168 0.630 0.895 1.000 0.800 CB 1.255 11 residues pruned to eliminate duplicates Z: 26 15.654 2.175 0.591 0.378 0.840 0.560 CB 1.226 26 residues pruned to eliminate duplicates Z: 71 34.309 2.133 0.688 0.352 0.871 0.543 CB 1.534 71 residues pruned to eliminate duplicates Z: 17 9.928 2.007 0.505 0.346 0.750 0.500 CB 1.294 17 residues pruned to eliminate duplicates Z: 31 28.674 2.180 0.721 0.441 0.933 0.633 CB 1.589 31 residues pruned to eliminate duplicates Z: 20 30.363 2.206 0.585 0.915 0.947 0.789 CA 1.487 20 residues pruned to eliminate duplicates Z: 35 24.378 2.306 0.738 0.302 0.853 0.559 CB 1.524 35 residues pruned to eliminate duplicates Z: 36 30.025 2.215 0.742 0.427 0.857 0.686 CB 1.656 75 residues pruned to eliminate duplicates Z: 41 28.434 2.146 0.675 0.451 0.900 0.600 CB 1.461 41 residues pruned to eliminate duplicates Z: 14 16.833 2.116 0.507 0.877 1.000 0.923 CB 1.063 Z: 15 15.224 1.791 0.476 0.812 1.000 0.643 CB 1.174 13 residues pruned to eliminate duplicates Z: 37 27.781 2.158 0.722 0.388 0.917 0.639 CB 1.531 37 residues pruned to eliminate duplicates 9 1.692 1.704 -0.214 0.375 0.750 0.500 CB 0.681 ? Z: 9 20.685 2.193 1.242 0.413 1.000 0.375 CB 1.628 9 residues pruned to eliminate duplicates Z: 18 14.552 2.010 0.486 0.531 0.882 0.588 CB 1.298 18 residues pruned to eliminate duplicates Z: 18 14.443 2.026 0.617 0.444 0.824 0.765 CB 1.375 18 residues pruned to eliminate duplicates Z: 14 10.268 2.122 0.616 0.370 0.769 0.538 CB 1.240 14 residues pruned to eliminate duplicates Z: 37 19.412 2.075 0.517 0.386 0.944 0.528 CB 1.228 37 residues pruned to eliminate duplicates Z: 42 26.129 2.179 0.688 0.354 0.854 0.707 CB 1.521 49 residues pruned to eliminate duplicates Z: 7 5.293 1.432 0.475 0.819 0.833 0.667 CA 0.930 7 residues pruned to eliminate duplicates Z: 10 16.574 1.979 1.064 0.654 1.000 0.667 CB 1.172 10 residues pruned to eliminate duplicates Z: 15 19.086 2.189 0.635 0.469 0.929 0.714 CA 1.584 15 residues pruned to eliminate duplicates Z: 8 5.760 1.714 0.443 0.472 0.714 0.429 CA 1.268 8 residues pruned to eliminate duplicates Z: 15 13.901 1.950 0.663 0.816 0.857 0.571 CB 1.016 16 residues pruned to eliminate duplicates Z: 12 10.909 1.834 0.729 0.328 0.909 0.455 CB 1.378 12 residues pruned to eliminate duplicates Z: 22 20.195 2.072 0.753 0.399 0.905 0.667 CB 1.492 22 residues pruned to eliminate duplicates Z: 14 15.917 1.843 0.786 0.889 1.000 0.231 CB 0.965 16 residues pruned to eliminate duplicates Z: 25 23.137 2.190 0.617 0.438 0.958 0.708 CB 1.484 25 residues pruned to eliminate duplicates Z: 30 18.289 1.947 0.659 0.394 0.897 0.690 CB 1.312 30 residues pruned to eliminate duplicates Z: 19 19.057 2.041 0.823 0.429 0.833 0.667 CB 1.560 19 residues pruned to eliminate duplicates Z: 12 18.578 2.094 0.751 0.461 1.000 0.727 CB 1.590 12 residues pruned to eliminate duplicates Z: 20 18.861 2.217 0.774 0.399 0.789 0.526 CB 1.550 20 residues pruned to eliminate duplicates Z: 21 15.474 2.011 0.625 0.355 0.850 0.600 CB 1.457 21 residues pruned to eliminate duplicates Z: 9 5.517 1.874 0.753 0.311 0.875 0.375 CB 0.837 9 residues pruned to eliminate duplicates Z: 14 10.495 1.786 0.113 0.886 1.000 0.846 CB 1.056 14 residues pruned to eliminate duplicates Z: 36 25.617 2.273 0.687 0.372 0.829 0.571 CB 1.562 36 residues pruned to eliminate duplicates Z: 7 5.321 1.937 0.612 0.437 0.667 0.500 CB 1.113 7 residues pruned to eliminate duplicates Z: 8 5.297 1.638 0.329 0.459 0.714 0.714 CB 1.343 Z: 8 5.524 1.732 0.049 0.671 1.000 0.571 CA 0.982 Z: 11 19.658 2.117 0.890 0.426 1.000 0.700 CB 1.679 11 residues pruned to eliminate duplicates Z: 55 39.641 2.193 0.714 0.542 0.907 0.611 CB 1.517 55 residues pruned to eliminate duplicates Z: 40 27.584 2.136 0.863 0.420 0.821 0.615 CB 1.471 40 residues pruned to eliminate duplicates Z: 21 20.211 2.088 0.595 0.511 0.950 0.650 CB 1.413 21 residues pruned to eliminate duplicates Z: 13 11.778 2.137 0.528 0.316 0.917 0.833 CB 1.391 13 residues pruned to eliminate duplicates Z: 12 15.516 2.058 0.696 0.908 0.909 0.636 CB 1.047 12 residues pruned to eliminate duplicates Z: 7 3.765 1.757 0.453 0.228 0.667 0.333 CB 1.240 Z: 34 23.589 2.145 0.683 0.505 0.848 0.515 CB 1.335 34 residues pruned to eliminate duplicates Z: 20 18.979 2.087 0.598 0.470 1.000 0.684 CB 1.346 20 residues pruned to eliminate duplicates Z: 53 29.369 2.147 0.723 0.385 0.846 0.615 CB 1.471 48 residues pruned to eliminate duplicates Z: 17 20.231 2.162 0.459 0.600 0.938 0.688 CA 1.554 17 residues pruned to eliminate duplicates Z: 19 28.222 2.282 0.325 0.907 0.944 0.889 CA 1.655 Z: 16 30.932 2.081 0.854 0.910 1.000 0.733 CB 1.468 16 residues pruned to eliminate duplicates Z: 17 29.128 2.138 0.561 0.908 1.000 0.875 CB 1.550 17 residues pruned to eliminate duplicates Z: 26 22.630 2.198 0.613 0.398 0.920 0.600 CB 1.545 26 residues pruned to eliminate duplicates Z: 66 28.993 2.138 0.720 0.332 0.877 0.631 CB 1.341 66 residues pruned to eliminate duplicates Z: 6 9.731 2.249 0.420 0.383 1.000 0.400 CB 1.543 6 residues pruned to eliminate duplicates Z: 8 15.786 1.932 0.661 0.801 1.000 0.857 CA 1.429 8 residues pruned to eliminate duplicates Z: 36 26.990 2.234 0.704 0.368 0.829 0.657 CB 1.666 51 residues pruned to eliminate duplicates Z: 10 4.541 1.477 0.781 0.296 0.778 0.444 CB 0.930 Z: 14 23.748 2.161 0.335 0.931 1.000 1.000 CA 1.595 14 residues pruned to eliminate duplicates Z: 21 12.809 2.014 0.533 0.267 0.900 0.600 CB 1.344 21 residues pruned to eliminate duplicates Z: 21 27.971 2.153 0.864 0.762 0.950 0.700 CB 1.300 21 residues pruned to eliminate duplicates Z: 27 30.464 2.140 0.787 0.677 0.923 0.654 CB 1.439 26 residues pruned to eliminate duplicates Z: 14 18.120 2.135 0.565 0.844 1.000 0.846 CB 1.119 14 residues pruned to eliminate duplicates Z: 21 22.289 2.074 0.412 0.855 0.950 0.800 CA 1.322 20 residues pruned to eliminate duplicates Z: 14 13.204 1.970 0.365 0.825 1.000 0.692 CB 1.028 14 residues pruned to eliminate duplicates Z: 9 12.224 2.052 0.738 0.556 0.875 0.500 CB 1.311 9 residues pruned to eliminate duplicates Z: 43 26.105 2.150 0.675 0.403 0.929 0.619 CB 1.334 43 residues pruned to eliminate duplicates Z: 7 2.547 1.651 0.407 0.325 0.667 0.667 CB 0.814 Z: 11 12.386 2.138 0.658 0.450 0.800 0.800 CA 1.454 11 residues pruned to eliminate duplicates Z: 15 12.922 1.994 0.486 0.394 0.929 0.786 CB 1.404 15 residues pruned to eliminate duplicates Z: 7 5.593 1.709 0.841 0.184 0.833 0.500 CA 1.274 7 residues pruned to eliminate duplicates Z: 68 44.429 2.155 0.874 0.583 0.881 0.478 CB 1.408 76 residues pruned to eliminate duplicates Z: 13 12.496 1.954 0.743 0.454 0.917 0.750 CB 1.211 13 residues pruned to eliminate duplicates Z: 12 18.662 2.155 0.492 0.913 1.000 0.909 CB 1.238 12 residues pruned to eliminate duplicates Z: 15 35.402 2.152 1.027 0.906 1.000 0.857 CA 1.543 17 residues pruned to eliminate duplicates Z: 37 24.868 2.165 0.718 0.385 0.806 0.667 CB 1.563 37 residues pruned to eliminate duplicates Z: 12 9.713 2.143 0.533 0.398 0.727 0.455 CB 1.365 12 residues pruned to eliminate duplicates Z: 7 9.329 2.043 0.217 0.709 0.833 0.833 CA 1.519 7 residues pruned to eliminate duplicates Z: 18 26.296 2.095 1.141 0.700 0.941 0.706 CB 1.259 18 residues pruned to eliminate duplicates Z: 28 26.780 2.164 0.717 0.426 0.963 0.630 CB 1.556 28 residues pruned to eliminate duplicates Z: 33 32.404 2.240 0.836 0.382 1.000 0.688 CB 1.579 33 residues pruned to eliminate duplicates Z: 18 16.992 2.044 0.937 0.362 0.824 0.529 CB 1.465 18 residues pruned to eliminate duplicates Z: 23 13.711 2.098 0.501 0.350 0.773 0.409 CB 1.413 23 residues pruned to eliminate duplicates Z: 15 39.113 2.305 1.065 0.839 1.000 0.714 CA 1.641 16 residues pruned to eliminate duplicates Z: 14 12.663 1.968 0.210 0.847 1.000 0.846 CB 1.095 14 residues pruned to eliminate duplicates Z: 9 14.259 2.320 0.606 0.265 1.000 0.500 CA 1.768 9 residues pruned to eliminate duplicates Z: 6 3.594 1.790 0.126 0.360 1.000 0.400 CA 0.928 6 residues pruned to eliminate duplicates Z: 12 11.525 2.089 0.609 0.772 0.909 0.455 CB 0.894 12 residues pruned to eliminate duplicates Z: 13 12.910 2.012 0.250 0.893 1.000 0.917 CB 1.064 13 residues pruned to eliminate duplicates Z: 42 25.764 2.199 0.599 0.378 0.805 0.634 CB 1.620 42 residues pruned to eliminate duplicates Z: 9 11.553 1.826 0.501 0.714 1.000 0.750 CB 1.228 9 residues pruned to eliminate duplicates Z: 6 5.459 1.761 0.630 0.450 1.000 0.400 CA 0.895 Z: 6 3.063 1.603 0.097 0.512 0.800 0.600 CB 0.962 Z: 15 14.205 2.135 0.334 0.340 1.000 0.571 CB 1.586 15 residues pruned to eliminate duplicates Z: 41 28.363 2.117 0.789 0.390 0.850 0.625 CB 1.566 41 residues pruned to eliminate duplicates Z: 7 4.565 1.710 0.124 0.485 0.833 0.333 CB 1.181 7 residues pruned to eliminate duplicates Z: 6 2.749 1.599 0.187 0.100 1.000 0.600 N 1.080 Z: 20 15.808 2.075 0.709 0.411 0.895 0.684 CB 1.255 20 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 28 33.181 2.153 0.995 0.632 0.926 0.704 CB 1.419 28 residues pruned to eliminate duplicates Z: 28 32.792 2.150 1.040 0.636 0.926 0.593 CB 1.367 28 residues pruned to eliminate duplicates Z: 16 24.787 2.190 0.797 0.676 1.000 0.600 CB 1.383 16 residues pruned to eliminate duplicates Z: 28 33.189 2.141 1.020 0.646 0.926 0.667 CB 1.391 28 residues pruned to eliminate duplicates Z: 12 16.941 2.081 0.994 0.846 0.909 0.636 CB 1.006 12 residues pruned to eliminate duplicates Z: 22 26.815 2.154 0.836 0.629 0.952 0.571 CB 1.376 22 residues pruned to eliminate duplicates Z: 107 48.415 2.199 0.697 0.436 0.906 0.623 CB 1.487 107 residues pruned to eliminate duplicates Z: 21 32.794 2.210 1.122 0.690 0.950 0.500 CB 1.383 21 residues pruned to eliminate duplicates Z: 24 26.645 2.150 0.904 0.622 0.913 0.522 CB 1.325 24 residues pruned to eliminate duplicates Z: 13 15.464 2.086 0.777 0.839 0.833 0.583 CB 1.080 13 residues pruned to eliminate duplicates Z: 28 33.553 2.179 1.079 0.639 0.889 0.556 CB 1.408 28 residues pruned to eliminate duplicates Z: 28 31.639 2.140 0.944 0.656 0.889 0.593 CB 1.424 28 residues pruned to eliminate duplicates Z: 6 5.507 1.639 0.877 0.398 0.800 0.600 CA 1.115 6 residues pruned to eliminate duplicates Z: 27 30.382 2.143 0.859 0.634 0.962 0.577 CB 1.371 27 residues pruned to eliminate duplicates Z: 21 20.560 2.173 0.696 0.665 0.850 0.650 CB 1.260 21 residues pruned to eliminate duplicates Z: 26 26.978 2.147 0.879 0.623 0.880 0.560 CB 1.353 26 residues pruned to eliminate duplicates Z: 60 38.404 2.140 0.765 0.462 0.949 0.559 CB 1.450 60 residues pruned to eliminate duplicates Z: 27 27.710 2.133 0.976 0.641 0.885 0.577 CB 1.278 27 residues pruned to eliminate duplicates Z: 27 30.523 2.154 0.834 0.631 0.962 0.462 CB 1.393 27 residues pruned to eliminate duplicates Z: 28 34.601 2.158 1.029 0.660 0.926 0.593 CB 1.415 28 residues pruned to eliminate duplicates Z: 8 7.042 1.705 0.567 0.592 0.714 0.286 CB 1.278 8 residues pruned to eliminate duplicates Z: 6 7.283 1.850 0.721 0.587 0.800 0.800 CB 1.177 6 residues pruned to eliminate duplicates Z: 6 5.732 2.083 0.638 0.464 0.600 0.600 CA 1.298 6 residues pruned to eliminate duplicates Z: 40 30.035 2.199 0.799 0.372 0.923 0.615 CB 1.510 40 residues pruned to eliminate duplicates Z: 83 39.082 2.196 0.683 0.391 0.854 0.683 CB 1.536 83 residues pruned to eliminate duplicates Z: 40 24.350 2.140 0.682 0.366 0.846 0.590 CB 1.479 40 residues pruned to eliminate duplicates Z: 39 25.114 2.096 0.705 0.351 0.868 0.526 CB 1.543 39 residues pruned to eliminate duplicates Z: 50 30.207 2.139 0.635 0.391 0.898 0.612 CB 1.542 50 residues pruned to eliminate duplicates Z: 34 25.018 2.182 0.693 0.407 0.818 0.636 CB 1.589 34 residues pruned to eliminate duplicates Z: 35 26.866 2.186 0.712 0.342 0.941 0.676 CB 1.555 35 residues pruned to eliminate duplicates Z: 36 30.433 2.243 0.749 0.337 0.971 0.686 CB 1.613 36 residues pruned to eliminate duplicates Z: 48 33.171 2.196 0.792 0.364 0.936 0.638 CB 1.520 48 residues pruned to eliminate duplicates Z: 36 25.381 2.204 0.585 0.364 0.943 0.543 CB 1.507 36 residues pruned to eliminate duplicates Z: 33 29.158 2.201 0.810 0.391 0.906 0.625 CB 1.602 33 residues pruned to eliminate duplicates Z: 47 34.204 2.212 0.830 0.395 0.913 0.609 CB 1.525 47 residues pruned to eliminate duplicates Z: 33 32.801 2.238 0.815 0.425 0.969 0.625 CB 1.594 33 residues pruned to eliminate duplicates Z: 37 27.813 2.166 0.753 0.386 0.889 0.583 CB 1.550 37 residues pruned to eliminate duplicates Z: 39 32.386 2.202 0.847 0.419 0.921 0.658 CB 1.527 39 residues pruned to eliminate duplicates Z: 65 38.052 2.182 0.697 0.375 0.922 0.594 CB 1.592 65 residues pruned to eliminate duplicates Z: 56 33.925 2.149 0.785 0.411 0.891 0.618 CB 1.469 56 residues pruned to eliminate duplicates Z: 34 32.499 2.206 0.795 0.453 0.970 0.667 CB 1.546 34 residues pruned to eliminate duplicates Z: 48 34.754 2.226 0.763 0.384 0.957 0.596 CB 1.526 48 residues pruned to eliminate duplicates Z: 75 43.802 2.194 0.804 0.481 0.905 0.622 CB 1.448 75 residues pruned to eliminate duplicates Z: 33 31.819 2.255 0.745 0.416 0.969 0.719 CB 1.611 33 residues pruned to eliminate duplicates Z: 52 38.307 2.247 0.782 0.438 0.961 0.667 CB 1.487 52 residues pruned to eliminate duplicates Z: 37 28.508 2.172 0.798 0.367 0.944 0.611 CB 1.486 37 residues pruned to eliminate duplicates Z: 38 28.975 2.148 0.771 0.362 0.973 0.730 CB 1.493 38 residues pruned to eliminate duplicates Z: 39 28.628 2.190 0.844 0.365 0.895 0.711 CB 1.486 39 residues pruned to eliminate duplicates Z: 48 35.008 2.228 0.780 0.401 0.936 0.681 CB 1.527 48 residues pruned to eliminate duplicates Z: 48 29.783 2.205 0.658 0.372 0.915 0.596 CB 1.488 48 residues pruned to eliminate duplicates Z: 36 26.966 2.112 0.626 0.398 0.971 0.571 CB 1.522 36 residues pruned to eliminate duplicates Z: 25 26.941 2.185 0.759 0.458 1.000 0.667 CB 1.494 25 residues pruned to eliminate duplicates Z: 82 43.225 2.227 0.655 0.416 0.926 0.679 CB 1.537 82 residues pruned to eliminate duplicates Z: 33 31.918 2.212 0.851 0.420 1.000 0.719 CB 1.498 33 residues pruned to eliminate duplicates Z: 55 31.845 2.181 0.770 0.410 0.870 0.630 CB 1.417 55 residues pruned to eliminate duplicates Z: 20 16.174 2.174 0.469 0.371 0.947 0.421 CB 1.407 20 residues pruned to eliminate duplicates Z: 54 35.918 2.257 0.670 0.439 0.925 0.642 CB 1.508 54 residues pruned to eliminate duplicates Z: 50 40.797 2.244 0.762 0.575 0.918 0.592 CB 1.493 50 residues pruned to eliminate duplicates Z: 36 26.916 2.247 0.763 0.367 0.886 0.629 CB 1.495 36 residues pruned to eliminate duplicates Z: 19 15.106 2.237 0.488 0.412 0.889 0.500 CB 1.319 19 residues pruned to eliminate duplicates Z: 49 30.605 2.221 0.591 0.394 0.938 0.583 CB 1.491 49 residues pruned to eliminate duplicates Z: 63 35.240 2.206 0.699 0.402 0.919 0.581 CB 1.440 63 residues pruned to eliminate duplicates Z: 49 33.282 2.248 0.699 0.406 0.896 0.625 CB 1.550 49 residues pruned to eliminate duplicates Z: 50 30.620 2.158 0.697 0.362 0.959 0.510 CB 1.443 50 residues pruned to eliminate duplicates Z: 21 14.072 2.114 0.535 0.411 0.900 0.600 CB 1.182 21 residues pruned to eliminate duplicates Z: 19 15.304 2.196 0.877 0.369 0.833 0.500 CB 1.208 19 residues pruned to eliminate duplicates Z: 76 36.349 2.186 0.696 0.366 0.893 0.587 CB 1.463 76 residues pruned to eliminate duplicates Z: 51 28.774 2.194 0.688 0.386 0.880 0.540 CB 1.409 51 residues pruned to eliminate duplicates Z: 57 32.750 2.212 0.702 0.405 0.857 0.643 CB 1.498 57 residues pruned to eliminate duplicates Z: 13 24.430 2.325 0.699 0.570 1.000 0.750 CB 1.669 13 residues pruned to eliminate duplicates Z: 12 20.171 2.240 0.895 0.487 0.909 0.636 CB 1.596 12 residues pruned to eliminate duplicates Z: 14 15.739 2.081 0.705 0.439 0.923 0.538 CB 1.419 14 residues pruned to eliminate duplicates Z: 13 17.759 2.150 0.747 0.437 1.000 0.667 CA 1.457 13 residues pruned to eliminate duplicates Z: 8 7.559 2.153 0.634 0.269 0.714 0.571 CA 1.480 8 residues pruned to eliminate duplicates Z: 40 31.973 2.250 0.769 0.366 0.923 0.641 CB 1.609 40 residues pruned to eliminate duplicates Z: 12 15.769 2.241 0.761 0.351 0.909 0.636 CB 1.557 12 residues pruned to eliminate duplicates Z: 13 14.806 2.219 0.721 0.367 0.917 0.583 CB 1.408 13 residues pruned to eliminate duplicates Z: 12 17.450 2.271 0.826 0.507 0.818 0.636 CB 1.539 12 residues pruned to eliminate duplicates Z: 35 22.504 2.246 0.654 0.353 0.794 0.618 CB 1.534 35 residues pruned to eliminate duplicates Z: 34 31.464 2.310 0.846 0.387 0.909 0.727 CB 1.594 34 residues pruned to eliminate duplicates Z: 37 26.912 2.217 0.690 0.361 0.861 0.611 CB 1.614 37 residues pruned to eliminate duplicates Z: 35 24.723 2.146 0.672 0.389 0.882 0.529 CB 1.507 35 residues pruned to eliminate duplicates Z: 51 31.871 2.226 0.734 0.355 0.880 0.620 CB 1.552 51 residues pruned to eliminate duplicates Z: 49 33.301 2.198 0.814 0.372 0.875 0.625 CB 1.580 49 residues pruned to eliminate duplicates Z: 19 27.920 2.271 0.976 0.450 0.944 0.778 CB 1.635 19 residues pruned to eliminate duplicates Z: 36 24.485 2.225 0.597 0.344 0.857 0.514 CB 1.609 36 residues pruned to eliminate duplicates Z: 39 27.785 2.170 0.720 0.360 0.895 0.658 CB 1.569 39 residues pruned to eliminate duplicates Z: 37 27.550 2.242 0.661 0.368 0.889 0.639 CB 1.598 37 residues pruned to eliminate duplicates Z: 24 21.977 2.221 0.741 0.307 0.870 0.696 CB 1.688 24 residues pruned to eliminate duplicates Z: 36 28.939 2.215 0.754 0.408 0.857 0.600 CB 1.618 36 residues pruned to eliminate duplicates Z: 24 17.836 2.181 0.570 0.290 0.870 0.522 CB 1.580 24 residues pruned to eliminate duplicates Z: 68 38.045 2.191 0.806 0.370 0.851 0.627 CB 1.586 68 residues pruned to eliminate duplicates Z: 15 17.531 2.142 0.692 0.427 0.857 0.786 CB 1.626 15 residues pruned to eliminate duplicates Z: 25 23.107 2.188 0.695 0.408 0.875 0.625 CB 1.600 25 residues pruned to eliminate duplicates Z: 36 29.137 2.264 0.700 0.414 0.857 0.629 CB 1.634 36 residues pruned to eliminate duplicates Z: 66 40.260 2.265 0.823 0.361 0.877 0.677 CB 1.602 66 residues pruned to eliminate duplicates Z: 69 36.358 2.209 0.680 0.365 0.897 0.618 CB 1.531 69 residues pruned to eliminate duplicates Z: 30 19.320 2.136 0.618 0.329 0.793 0.483 CB 1.580 30 residues pruned to eliminate duplicates Z: 35 26.326 2.253 0.798 0.363 0.824 0.676 CB 1.568 35 residues pruned to eliminate duplicates Z: 37 28.182 2.214 0.764 0.435 0.833 0.667 CB 1.544 37 residues pruned to eliminate duplicates Z: 38 27.855 2.156 0.845 0.371 0.865 0.622 CB 1.529 38 residues pruned to eliminate duplicates Z: 36 32.555 2.261 0.836 0.402 0.886 0.629 CB 1.659 36 residues pruned to eliminate duplicates Z: 25 19.942 2.180 0.669 0.289 0.833 0.583 CB 1.702 25 residues pruned to eliminate duplicates Z: 13 29.852 2.274 0.884 0.854 0.917 0.667 CA 1.620 13 residues pruned to eliminate duplicates Z: 22 34.088 2.228 0.795 0.755 0.905 0.619 CA 1.638 22 residues pruned to eliminate duplicates Z: 22 32.341 2.259 0.701 0.759 0.905 0.571 CB 1.613 22 residues pruned to eliminate duplicates Z: 22 27.439 2.204 0.575 0.768 0.905 0.857 CA 1.503 22 residues pruned to eliminate duplicates Z: 34 35.672 2.201 0.565 0.786 0.970 0.879 CB 1.445 33 residues pruned to eliminate duplicates Z: 29 46.912 2.264 0.876 0.857 1.000 0.607 CB 1.538 30 residues pruned to eliminate duplicates Z: 20 32.638 2.253 0.647 0.884 0.947 0.632 CA 1.540 20 residues pruned to eliminate duplicates Z: 20 36.757 2.337 0.747 0.887 0.947 0.737 CA 1.573 20 residues pruned to eliminate duplicates Z: 19 36.598 2.340 0.655 0.926 1.000 0.722 CA 1.562 19 residues pruned to eliminate duplicates Z: 47 48.389 2.275 0.867 0.668 0.913 0.674 CB 1.575 49 residues pruned to eliminate duplicates Z: 22 38.342 2.195 0.863 0.850 0.952 0.762 CA 1.591 21 residues pruned to eliminate duplicates Z: 32 39.426 2.133 0.759 0.876 0.935 0.677 CB 1.466 32 residues pruned to eliminate duplicates Z: 22 34.016 2.260 0.716 0.762 0.905 0.667 CB 1.677 22 residues pruned to eliminate duplicates Z: 21 39.339 2.307 0.925 0.803 0.950 0.650 CB 1.600 21 residues pruned to eliminate duplicates Z: 21 32.315 2.287 0.797 0.803 0.850 0.700 CA 1.587 21 residues pruned to eliminate duplicates Z: 21 36.413 2.216 0.925 0.836 0.900 0.450 CB 1.588 21 residues pruned to eliminate duplicates Z: 20 35.443 2.294 0.662 0.929 0.947 0.737 CA 1.575 20 residues pruned to eliminate duplicates Z: 48 46.598 2.207 0.774 0.683 0.936 0.574 CB 1.567 48 residues pruned to eliminate duplicates Z: 47 49.001 2.226 0.857 0.717 0.913 0.609 CB 1.573 47 residues pruned to eliminate duplicates Z: 47 48.904 2.215 0.852 0.725 0.913 0.609 CB 1.571 47 residues pruned to eliminate duplicates Z: 30 33.153 2.172 0.728 0.652 0.931 0.724 CB 1.530 30 residues pruned to eliminate duplicates Z: 50 43.342 2.165 0.757 0.705 0.918 0.531 CB 1.471 50 residues pruned to eliminate duplicates Z: 28 37.935 2.263 1.054 0.653 0.963 0.630 CB 1.414 28 residues pruned to eliminate duplicates Z: 23 28.703 2.202 0.927 0.682 0.909 0.636 CB 1.342 23 residues pruned to eliminate duplicates Z: 28 36.290 2.272 0.944 0.660 0.963 0.593 CB 1.416 28 residues pruned to eliminate duplicates Z: 30 34.448 2.170 0.985 0.663 0.931 0.655 CB 1.372 30 residues pruned to eliminate duplicates Z: 29 36.490 2.223 0.974 0.695 0.929 0.536 CB 1.417 29 residues pruned to eliminate duplicates Z: 28 36.886 2.278 1.002 0.658 0.963 0.630 CB 1.396 28 residues pruned to eliminate duplicates Z: 29 36.504 2.229 1.045 0.653 0.929 0.643 CB 1.413 29 residues pruned to eliminate duplicates Z: 31 33.434 2.170 0.917 0.639 0.967 0.600 CB 1.333 31 residues pruned to eliminate duplicates Z: 49 47.420 2.240 0.861 0.689 0.958 0.521 CB 1.441 49 residues pruned to eliminate duplicates Z: 22 26.324 2.165 0.748 0.709 0.952 0.476 CB 1.318 22 residues pruned to eliminate duplicates Z: 31 31.267 2.183 0.690 0.688 0.933 0.600 CB 1.396 31 residues pruned to eliminate duplicates Z: 21 30.311 2.239 0.806 0.711 1.000 0.400 CB 1.383 21 residues pruned to eliminate duplicates Z: 21 32.194 2.261 0.872 0.722 1.000 0.500 CB 1.392 21 residues pruned to eliminate duplicates Z: 26 28.984 2.225 0.821 0.655 0.880 0.560 CB 1.409 26 residues pruned to eliminate duplicates Z: 22 31.670 2.183 1.078 0.682 0.952 0.667 CB 1.353 22 residues pruned to eliminate duplicates Z: 29 40.139 2.274 0.970 0.699 0.964 0.679 CB 1.465 29 residues pruned to eliminate duplicates Z: 29 37.316 2.246 0.903 0.700 0.964 0.679 CB 1.426 28 residues pruned to eliminate duplicates Z: 6 6.096 2.030 0.454 0.457 0.800 0.400 CA 1.206 6 residues pruned to eliminate duplicates Z: 8 7.948 2.004 0.555 0.439 0.714 0.571 CB 1.437 8 residues pruned to eliminate duplicates Z: 30 34.785 2.155 0.943 0.637 0.966 0.621 CB 1.406 30 residues pruned to eliminate duplicates Z: 32 36.917 2.278 0.825 0.636 0.968 0.581 CB 1.452 33 residues pruned to eliminate duplicates Z: 17 32.462 2.134 0.838 0.896 1.000 0.875 CB 1.482 17 residues pruned to eliminate duplicates Z: 15 37.961 2.286 0.930 0.870 1.000 0.714 CB 1.678 16 residues pruned to eliminate duplicates Z: 16 33.351 2.221 0.839 0.893 1.000 0.800 CB 1.514 15 residues pruned to eliminate duplicates Z: 16 26.511 2.137 0.812 0.906 0.867 0.667 CB 1.451 16 residues pruned to eliminate duplicates Z: 16 27.649 2.205 0.907 0.790 0.867 0.467 CB 1.519 16 residues pruned to eliminate duplicates Z: 14 43.125 2.351 1.147 0.930 1.000 0.615 CB 1.657 15 residues pruned to eliminate duplicates Z: 15 38.454 2.240 0.982 0.893 1.000 0.714 CB 1.662 15 residues pruned to eliminate duplicates Z: 16 29.402 2.142 0.783 0.877 1.000 0.867 CB 1.444 16 residues pruned to eliminate duplicates Z: 15 38.596 2.256 1.122 0.865 1.000 0.714 CB 1.579 15 residues pruned to eliminate duplicates Z: 15 38.640 2.286 1.088 0.873 1.000 0.714 CB 1.576 15 residues pruned to eliminate duplicates Z: 15 36.283 2.265 1.087 0.864 0.929 0.571 CB 1.619 15 residues pruned to eliminate duplicates Z: 16 28.244 2.184 0.972 0.838 0.867 0.600 CB 1.460 15 residues pruned to eliminate duplicates Z: 15 30.074 2.214 0.965 0.924 0.929 0.500 CB 1.397 16 residues pruned to eliminate duplicates Z: 16 39.564 2.218 1.011 0.870 1.000 0.467 CB 1.672 15 residues pruned to eliminate duplicates Z: 8 12.243 1.904 0.918 0.504 1.000 0.857 CB 1.261 8 residues pruned to eliminate duplicates Z: 35 27.688 2.228 0.666 0.431 0.941 0.618 CB 1.460 35 residues pruned to eliminate duplicates Z: 29 19.202 2.132 0.573 0.379 0.857 0.714 CB 1.435 29 residues pruned to eliminate duplicates Z: 49 23.634 2.113 0.657 0.372 0.875 0.625 CB 1.277 49 residues pruned to eliminate duplicates Z: 33 26.625 2.201 0.785 0.393 0.938 0.562 CB 1.432 33 residues pruned to eliminate duplicates Z: 24 17.897 2.098 0.642 0.408 0.913 0.652 CB 1.306 24 residues pruned to eliminate duplicates Z: 36 24.919 2.159 0.697 0.358 0.943 0.629 CB 1.420 36 residues pruned to eliminate duplicates Z: 22 20.949 2.201 0.586 0.411 0.952 0.667 CB 1.510 22 residues pruned to eliminate duplicates Z: 30 23.729 2.216 0.689 0.429 0.897 0.552 CB 1.413 30 residues pruned to eliminate duplicates Z: 14 18.015 2.175 0.512 0.564 1.000 0.692 CB 1.428 14 residues pruned to eliminate duplicates Z: 22 20.400 2.134 0.734 0.366 0.905 0.619 CB 1.535 22 residues pruned to eliminate duplicates Z: 38 26.976 2.198 0.717 0.398 0.973 0.703 CB 1.345 38 residues pruned to eliminate duplicates Z: 33 25.999 2.179 0.890 0.433 0.938 0.594 CB 1.276 33 residues pruned to eliminate duplicates Z: 39 25.796 2.150 0.810 0.374 0.921 0.605 CB 1.336 39 residues pruned to eliminate duplicates Z: 40 24.740 2.090 0.756 0.420 0.949 0.590 CB 1.237 40 residues pruned to eliminate duplicates Z: 37 26.847 2.191 0.671 0.348 1.000 0.611 CB 1.441 37 residues pruned to eliminate duplicates Z: 38 27.558 2.184 0.708 0.370 0.973 0.514 CB 1.435 38 residues pruned to eliminate duplicates Z: 47 28.970 2.129 0.754 0.390 0.957 0.522 CB 1.343 47 residues pruned to eliminate duplicates Z: 31 26.013 2.192 0.778 0.389 0.933 0.633 CB 1.469 31 residues pruned to eliminate duplicates Z: 21 19.644 2.206 0.577 0.340 0.950 0.700 CB 1.582 21 residues pruned to eliminate duplicates Z: 51 26.897 2.112 0.636 0.391 0.900 0.620 CB 1.372 51 residues pruned to eliminate duplicates Z: 38 25.733 2.134 0.770 0.427 0.946 0.622 CB 1.277 38 residues pruned to eliminate duplicates Z: 42 26.597 2.093 0.724 0.412 0.927 0.512 CB 1.362 42 residues pruned to eliminate duplicates Z: 58 31.624 2.136 0.784 0.402 0.912 0.509 CB 1.336 58 residues pruned to eliminate duplicates Z: 31 23.387 2.175 0.678 0.406 0.933 0.500 CB 1.384 31 residues pruned to eliminate duplicates Z: 36 21.941 2.080 0.681 0.396 0.943 0.571 CB 1.256 36 residues pruned to eliminate duplicates Z: 45 29.977 2.193 0.764 0.371 0.909 0.636 CB 1.475 45 residues pruned to eliminate duplicates Z: 48 33.893 2.200 0.722 0.419 0.957 0.638 CB 1.483 48 residues pruned to eliminate duplicates Z: 52 32.995 2.183 0.720 0.398 0.941 0.667 CB 1.455 52 residues pruned to eliminate duplicates Z: 35 27.085 2.084 0.809 0.420 0.882 0.676 CB 1.517 35 residues pruned to eliminate duplicates Z: 11 8.468 1.893 0.769 0.253 0.800 0.700 CB 1.327 11 residues pruned to eliminate duplicates Z: 12 9.180 2.039 0.684 0.246 0.727 0.636 CB 1.484 12 residues pruned to eliminate duplicates Z: 8 8.207 1.912 0.729 0.476 0.714 0.571 CA 1.345 8 residues pruned to eliminate duplicates Z: 13 15.038 2.098 0.589 0.485 0.917 0.500 CB 1.443 13 residues pruned to eliminate duplicates Z: 21 15.697 2.094 0.499 0.416 0.900 0.550 CB 1.356 21 residues pruned to eliminate duplicates Z: 22 20.209 2.099 0.717 0.401 0.905 0.571 CB 1.501 22 residues pruned to eliminate duplicates Z: 43 28.013 2.121 0.706 0.392 0.952 0.667 CB 1.406 43 residues pruned to eliminate duplicates Z: 12 18.409 2.252 0.772 0.406 0.909 0.455 CB 1.688 12 residues pruned to eliminate duplicates Z: 12 17.307 2.291 0.737 0.408 0.909 0.727 CB 1.589 12 residues pruned to eliminate duplicates Z: 21 17.056 2.056 0.568 0.398 0.900 0.550 CB 1.463 21 residues pruned to eliminate duplicates Z: 12 15.804 2.234 0.650 0.357 0.909 0.455 CA 1.659 12 residues pruned to eliminate duplicates Z: 10 8.338 1.991 0.576 0.311 0.778 0.333 CB 1.404 10 residues pruned to eliminate duplicates Z: 14 18.011 2.130 0.973 0.449 0.846 0.615 CB 1.480 14 residues pruned to eliminate duplicates Z: 12 16.638 2.277 0.723 0.377 0.818 0.636 CA 1.782 12 residues pruned to eliminate duplicates Z: 14 17.588 2.142 0.893 0.346 0.846 0.538 CB 1.680 14 residues pruned to eliminate duplicates Z: 13 13.639 2.109 0.774 0.326 0.833 0.500 CB 1.529 13 residues pruned to eliminate duplicates Z: 35 27.292 2.279 0.820 0.362 0.853 0.559 CB 1.534 35 residues pruned to eliminate duplicates Z: 22 15.666 2.154 0.752 0.371 0.762 0.524 CB 1.364 22 residues pruned to eliminate duplicates Z: 23 17.865 2.088 0.704 0.376 0.864 0.500 CB 1.414 23 residues pruned to eliminate duplicates Z: 23 18.479 2.322 0.749 0.311 0.818 0.545 CB 1.462 23 residues pruned to eliminate duplicates Z: 37 24.619 2.216 0.821 0.333 0.833 0.528 CB 1.464 37 residues pruned to eliminate duplicates Z: 21 16.368 2.178 0.816 0.355 0.750 0.500 CB 1.443 21 residues pruned to eliminate duplicates Z: 24 18.093 2.243 0.677 0.340 0.913 0.435 CB 1.308 24 residues pruned to eliminate duplicates Z: 9 8.675 2.224 0.785 0.301 0.750 0.500 CB 1.286 9 residues pruned to eliminate duplicates Z: 28 20.252 2.150 0.838 0.350 0.852 0.556 CB 1.362 28 residues pruned to eliminate duplicates Z: 36 27.661 2.282 0.810 0.355 0.886 0.514 CB 1.495 36 residues pruned to eliminate duplicates Z: 18 12.422 2.085 0.463 0.301 0.882 0.588 CB 1.397 18 residues pruned to eliminate duplicates Z: 16 15.680 2.266 0.765 0.265 0.867 0.600 CB 1.528 16 residues pruned to eliminate duplicates Z: 24 17.970 2.203 0.778 0.350 0.826 0.522 CB 1.363 24 residues pruned to eliminate duplicates Z: 18 12.758 2.001 0.646 0.232 0.882 0.412 CB 1.454 18 residues pruned to eliminate duplicates Z: 15 13.375 2.287 0.565 0.278 0.857 0.357 CB 1.499 15 residues pruned to eliminate duplicates Z: 24 20.292 2.275 0.689 0.368 0.870 0.696 CB 1.458 24 residues pruned to eliminate duplicates Z: 36 24.582 2.219 0.716 0.365 0.886 0.514 CB 1.425 36 residues pruned to eliminate duplicates Z: 17 12.820 2.128 0.309 0.360 0.875 0.625 CB 1.529 17 residues pruned to eliminate duplicates Z: 26 14.362 2.155 0.735 0.309 0.760 0.600 CB 1.249 26 residues pruned to eliminate duplicates Z: 25 17.249 2.162 0.746 0.338 0.833 0.417 CB 1.335 25 residues pruned to eliminate duplicates Z: 11 19.335 2.263 0.813 0.445 1.000 0.600 CB 1.578 11 residues pruned to eliminate duplicates Z: 17 14.987 2.191 0.620 0.283 0.938 0.812 CB 1.437 17 residues pruned to eliminate duplicates Z: 37 22.979 2.196 0.752 0.319 0.833 0.556 CB 1.458 37 residues pruned to eliminate duplicates Z: 25 20.372 2.210 0.651 0.370 0.917 0.583 CB 1.429 25 residues pruned to eliminate duplicates 236 residues left after pruning, divided into chains as follows: A: 119 B: 74 C: 28 D: 15 CC for partial structure against native data = 38.08 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.471, Connect. = 0.716 for dens.mod. cycle 1 = 0.300, Contrast = 0.543, Connect. = 0.746 for dens.mod. cycle 2 = 0.300, Contrast = 0.654, Connect. = 0.777 for dens.mod. cycle 3 = 0.300, Contrast = 0.668, Connect. = 0.780 for dens.mod. cycle 4 = 0.300, Contrast = 0.684, Connect. = 0.783 for dens.mod. cycle 5 = 0.300, Contrast = 0.692, Connect. = 0.785 for dens.mod. cycle 6 = 0.300, Contrast = 0.700, Connect. = 0.786 for dens.mod. cycle 7 = 0.300, Contrast = 0.704, Connect. = 0.787 for dens.mod. cycle 8 = 0.300, Contrast = 0.709, Connect. = 0.788 for dens.mod. cycle 9 = 0.300, Contrast = 0.711, Connect. = 0.789 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1280 peaks > 0.5 sigma used to seed fragment search Space for about 357 unique residues taking solvent into account 315 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 28.998 2.139 0.543 0.937 1.000 0.929 CA 1.634 B: 18 27.266 2.043 0.762 0.893 0.941 0.706 CB 1.401 16 residues pruned to eliminate duplicates C: 21 26.938 2.153 0.440 0.886 0.950 0.800 CA 1.475 D: 16 24.787 2.151 0.545 0.843 0.933 0.667 CB 1.537 16 residues pruned to eliminate duplicates E: 44 32.964 2.206 0.723 0.433 0.953 0.581 CB 1.486 F: 16 29.993 2.213 0.539 0.941 1.000 0.733 CB 1.578 16 residues pruned to eliminate duplicates G: 43 35.996 2.230 0.751 0.462 0.952 0.667 CB 1.553 44 residues pruned to eliminate duplicates H: 13 13.933 2.145 0.649 0.450 0.833 0.667 CB 1.436 I: 6 13.424 2.265 0.752 0.582 0.800 0.600 CB 1.748 J: 18 31.607 2.311 0.755 0.907 0.882 0.882 CA 1.521 20 residues pruned to eliminate duplicates K: 16 18.069 1.944 0.582 0.876 1.000 0.800 CB 1.103 L: 34 26.491 2.258 0.792 0.345 0.848 0.697 CB 1.591 12 residues pruned to eliminate duplicates M: 21 20.476 2.094 0.881 0.382 0.900 0.550 CB 1.464 21 residues pruned to eliminate duplicates N: 15 21.799 2.097 0.277 0.903 1.000 0.857 CA 1.552 15 residues pruned to eliminate duplicates O: 22 20.584 2.132 0.829 0.426 0.857 0.667 CB 1.452 21 residues pruned to eliminate duplicates P: 18 33.930 2.351 0.569 0.952 0.941 0.882 CA 1.633 19 residues pruned to eliminate duplicates Q: 35 25.219 2.082 0.728 0.437 0.912 0.618 CB 1.407 R: 11 24.601 2.377 0.817 0.516 1.000 0.900 CB 1.772 11 residues pruned to eliminate duplicates S: 21 15.882 2.152 0.797 0.325 0.800 0.650 CB 1.392 21 residues pruned to eliminate duplicates T: 16 29.616 2.193 0.525 0.890 1.000 0.800 CA 1.645 16 residues pruned to eliminate duplicates U: 50 32.080 2.213 0.683 0.419 0.918 0.653 CB 1.458 54 residues pruned to eliminate duplicates V: 12 18.105 2.287 0.773 0.406 0.818 0.636 CB 1.817 6 residues pruned to eliminate duplicates W: 14 13.225 1.969 0.174 0.901 1.000 0.846 CB 1.133 14 residues pruned to eliminate duplicates X: 49 29.290 2.160 0.724 0.414 0.896 0.562 CB 1.386 47 residues pruned to eliminate duplicates Y: 19 30.725 2.242 0.584 0.918 0.944 0.778 CA 1.523 19 residues pruned to eliminate duplicates Z: 12 15.510 2.234 0.852 0.420 0.818 0.727 CA 1.502 12 residues pruned to eliminate duplicates Z: 25 19.858 2.263 0.665 0.370 0.917 0.583 CB 1.349 Z: 16 17.961 1.963 0.687 0.836 0.933 0.800 CB 1.123 16 residues pruned to eliminate duplicates Z: 24 19.124 2.149 0.588 0.344 0.870 0.609 CB 1.591 24 residues pruned to eliminate duplicates Z: 19 33.049 2.282 0.594 0.938 0.944 0.722 CA 1.577 19 residues pruned to eliminate duplicates Z: 11 15.749 2.166 0.380 0.549 1.000 0.400 CA 1.588 11 residues pruned to eliminate duplicates Z: 33 31.526 2.069 0.889 0.623 0.906 0.594 CB 1.402 16 residues pruned to eliminate duplicates Z: 17 22.913 2.100 0.792 0.739 0.938 0.500 CB 1.311 Z: 40 26.804 2.159 0.661 0.424 0.897 0.667 CB 1.444 29 residues pruned to eliminate duplicates Z: 27 24.590 2.134 0.686 0.484 0.923 0.692 CB 1.476 27 residues pruned to eliminate duplicates Z: 14 14.600 2.156 0.722 0.440 0.769 0.538 CB 1.509 14 residues pruned to eliminate duplicates Z: 25 28.672 2.233 0.816 0.486 0.917 0.708 CB 1.597 25 residues pruned to eliminate duplicates Z: 19 24.250 2.300 0.904 0.446 0.889 0.778 CB 1.551 19 residues pruned to eliminate duplicates Z: 54 31.459 2.171 0.692 0.402 0.906 0.566 CB 1.441 54 residues pruned to eliminate duplicates Z: 34 25.144 2.229 0.573 0.380 0.909 0.697 CB 1.559 34 residues pruned to eliminate duplicates Z: 13 14.219 2.112 0.497 0.848 0.917 0.667 CB 1.050 13 residues pruned to eliminate duplicates Z: 16 37.687 2.210 0.892 0.897 1.000 0.667 CB 1.666 17 residues pruned to eliminate duplicates Z: 14 19.027 2.144 0.768 0.432 0.923 0.615 CB 1.617 14 residues pruned to eliminate duplicates Z: 22 21.361 2.136 0.594 0.459 0.952 0.619 CB 1.498 18 residues pruned to eliminate duplicates Z: 15 17.388 2.067 0.521 0.749 0.929 0.714 CB 1.275 15 residues pruned to eliminate duplicates Z: 6 10.911 2.020 1.019 0.437 1.000 0.600 CB 1.277 6 residues pruned to eliminate duplicates Z: 34 20.739 2.211 0.594 0.295 0.818 0.636 CB 1.575 34 residues pruned to eliminate duplicates Z: 79 39.675 2.223 0.688 0.359 0.897 0.628 CB 1.552 79 residues pruned to eliminate duplicates Z: 68 38.900 2.229 0.709 0.400 0.925 0.642 CB 1.498 70 residues pruned to eliminate duplicates Z: 28 22.351 2.156 0.602 0.440 0.926 0.704 CB 1.431 29 residues pruned to eliminate duplicates Z: 35 25.747 2.258 0.653 0.336 0.882 0.706 CB 1.603 35 residues pruned to eliminate duplicates Z: 22 18.820 2.106 0.620 0.381 0.905 0.619 CB 1.510 22 residues pruned to eliminate duplicates Z: 16 31.690 2.188 0.856 0.930 1.000 0.867 CB 1.409 16 residues pruned to eliminate duplicates Z: 57 34.875 2.234 0.623 0.395 0.946 0.554 CB 1.517 57 residues pruned to eliminate duplicates Z: 54 32.522 2.174 0.636 0.380 0.925 0.660 CB 1.543 54 residues pruned to eliminate duplicates Z: 12 12.814 2.141 0.546 0.358 0.909 0.727 CB 1.496 13 residues pruned to eliminate duplicates Z: 31 20.339 2.120 0.726 0.312 0.800 0.600 CB 1.562 31 residues pruned to eliminate duplicates Z: 36 26.215 2.273 0.722 0.383 0.857 0.657 CB 1.495 36 residues pruned to eliminate duplicates Z: 14 13.772 2.093 0.598 0.357 0.846 0.615 CB 1.574 14 residues pruned to eliminate duplicates Z: 22 33.759 2.142 0.833 0.850 0.905 0.667 CA 1.536 20 residues pruned to eliminate duplicates Z: 20 20.041 2.084 0.293 0.871 0.947 0.737 CA 1.313 19 residues pruned to eliminate duplicates Z: 11 22.726 2.314 0.850 0.453 1.000 0.800 CB 1.761 11 residues pruned to eliminate duplicates Z: 19 27.117 2.317 0.897 0.506 0.889 0.778 CB 1.627 19 residues pruned to eliminate duplicates Z: 21 43.249 2.129 1.137 0.929 0.950 0.550 CB 1.566 21 residues pruned to eliminate duplicates Z: 20 36.830 2.257 0.849 0.944 0.947 0.842 CA 1.480 20 residues pruned to eliminate duplicates Z: 19 42.010 2.323 0.931 0.931 0.944 0.556 CA 1.633 19 residues pruned to eliminate duplicates Z: 27 18.620 1.995 0.714 0.435 0.885 0.692 CB 1.291 27 residues pruned to eliminate duplicates Z: 48 28.609 2.179 0.636 0.394 0.872 0.574 CB 1.502 48 residues pruned to eliminate duplicates Z: 42 28.739 2.204 0.589 0.385 0.951 0.512 CB 1.523 42 residues pruned to eliminate duplicates Z: 16 36.266 2.204 0.999 0.908 1.000 0.733 CB 1.509 16 residues pruned to eliminate duplicates Z: 14 19.116 2.052 0.769 0.844 1.000 0.846 CB 1.087 14 residues pruned to eliminate duplicates Z: 6 11.192 1.759 0.731 0.622 1.000 0.800 CA 1.465 7 residues pruned to eliminate duplicates Z: 7 11.894 2.017 0.416 0.715 1.000 0.667 CA 1.400 Z: 7 13.570 2.190 0.154 0.890 1.000 1.000 CA 1.576 7 residues pruned to eliminate duplicates Z: 21 8.644 1.893 0.567 0.292 0.800 0.550 CB 1.029 21 residues pruned to eliminate duplicates Z: 24 37.400 2.063 1.081 0.853 0.870 0.783 CA 1.544 24 residues pruned to eliminate duplicates Z: 16 32.639 2.194 0.736 0.893 1.000 0.800 CA 1.589 16 residues pruned to eliminate duplicates Z: 17 33.075 2.116 0.915 0.867 1.000 0.500 CB 1.493 17 residues pruned to eliminate duplicates Z: 13 16.537 2.076 0.386 0.915 1.000 0.833 CB 1.172 13 residues pruned to eliminate duplicates Z: 35 23.491 2.216 0.673 0.352 0.824 0.529 CB 1.548 35 residues pruned to eliminate duplicates Z: 18 13.172 2.018 0.600 0.348 0.765 0.471 CB 1.527 18 residues pruned to eliminate duplicates Z: 37 24.827 2.124 0.627 0.435 0.944 0.750 CB 1.355 37 residues pruned to eliminate duplicates Z: 10 8.706 2.069 0.631 0.489 0.778 0.556 CB 1.118 10 residues pruned to eliminate duplicates Z: 45 25.666 2.159 0.717 0.426 0.841 0.614 CB 1.340 45 residues pruned to eliminate duplicates Z: 10 8.150 2.080 0.494 0.484 0.778 0.556 CB 1.142 10 residues pruned to eliminate duplicates Z: 28 19.486 2.117 0.513 0.358 0.889 0.481 CB 1.535 28 residues pruned to eliminate duplicates Z: 16 13.129 1.750 0.790 0.476 0.800 0.533 CB 1.385 6 residues pruned to eliminate duplicates Z: 27 26.238 2.129 0.744 0.671 0.885 0.692 CB 1.338 27 residues pruned to eliminate duplicates Z: 36 28.482 2.167 0.554 0.408 0.971 0.600 CB 1.620 36 residues pruned to eliminate duplicates Z: 35 26.055 2.343 0.605 0.344 0.882 0.529 CB 1.596 35 residues pruned to eliminate duplicates Z: 15 17.677 2.102 0.621 0.405 1.000 0.571 CB 1.533 15 residues pruned to eliminate duplicates Z: 10 7.367 1.627 0.587 0.457 0.778 0.778 C 1.279 Z: 19 38.974 2.318 0.901 0.940 0.944 0.667 CA 1.533 19 residues pruned to eliminate duplicates Z: 7 8.864 1.845 0.573 0.544 0.833 0.667 CA 1.433 7 residues pruned to eliminate duplicates Z: 32 33.486 2.140 0.835 0.668 0.935 0.581 CB 1.401 32 residues pruned to eliminate duplicates Z: 20 21.442 2.199 0.859 0.371 0.895 0.632 CB 1.544 20 residues pruned to eliminate duplicates Z: 28 28.513 2.143 0.855 0.673 0.889 0.556 CB 1.324 31 residues pruned to eliminate duplicates Z: 13 10.874 2.010 0.360 0.862 0.917 0.750 CB 0.920 13 residues pruned to eliminate duplicates Z: 17 15.659 2.080 0.694 0.392 0.938 0.688 CB 1.328 17 residues pruned to eliminate duplicates Z: 12 14.227 1.914 0.856 0.504 0.909 0.636 CA 1.323 12 residues pruned to eliminate duplicates Z: 21 28.595 2.181 0.865 0.740 0.900 0.600 CB 1.409 21 residues pruned to eliminate duplicates Z: 13 20.413 2.118 0.878 0.904 1.000 0.333 CB 1.055 13 residues pruned to eliminate duplicates Z: 14 21.269 2.075 0.699 0.922 1.000 0.615 CB 1.177 14 residues pruned to eliminate duplicates Z: 8 8.148 1.988 0.518 0.306 0.857 0.714 CB 1.477 8 residues pruned to eliminate duplicates Z: 54 26.434 2.171 0.638 0.334 0.887 0.585 CB 1.380 54 residues pruned to eliminate duplicates Z: 41 23.345 2.151 0.556 0.424 0.850 0.525 CB 1.404 41 residues pruned to eliminate duplicates Z: 15 16.578 2.006 0.771 0.844 0.857 0.429 CB 1.083 15 residues pruned to eliminate duplicates Z: 19 39.580 2.247 0.737 0.943 1.000 1.000 CA 1.657 19 residues pruned to eliminate duplicates Z: 29 20.861 2.136 0.642 0.422 0.857 0.643 CB 1.422 29 residues pruned to eliminate duplicates Z: 25 21.739 2.011 0.663 0.646 0.917 0.417 CB 1.262 25 residues pruned to eliminate duplicates Z: 21 15.308 2.111 0.650 0.373 0.900 0.550 CB 1.251 21 residues pruned to eliminate duplicates Z: 19 17.905 2.206 0.572 0.425 0.889 0.667 CB 1.480 19 residues pruned to eliminate duplicates Z: 28 32.306 2.210 0.901 0.667 0.889 0.630 CB 1.426 28 residues pruned to eliminate duplicates Z: 20 13.434 2.033 0.628 0.336 0.737 0.421 CB 1.512 20 residues pruned to eliminate duplicates Z: 36 23.795 2.122 0.669 0.398 0.857 0.714 CB 1.475 36 residues pruned to eliminate duplicates Z: 33 31.736 2.212 0.742 0.419 1.000 0.812 CB 1.584 33 residues pruned to eliminate duplicates Z: 19 42.069 2.281 0.911 0.941 0.944 0.833 CA 1.672 19 residues pruned to eliminate duplicates Z: 33 32.452 2.279 0.839 0.475 0.875 0.625 CB 1.605 33 residues pruned to eliminate duplicates Z: 20 18.822 2.191 0.835 0.310 0.842 0.579 CB 1.575 20 residues pruned to eliminate duplicates Z: 14 28.702 2.222 0.759 0.894 0.923 0.846 CB 1.582 14 residues pruned to eliminate duplicates Z: 7 7.865 1.800 0.848 0.543 0.667 0.667 CB 1.388 8 residues pruned to eliminate duplicates Z: 9 10.166 1.753 0.840 0.560 0.875 0.625 CB 1.202 9 residues pruned to eliminate duplicates Z: 21 20.197 2.282 0.849 0.375 0.800 0.500 CB 1.529 21 residues pruned to eliminate duplicates Z: 18 41.520 2.338 0.773 0.930 1.000 0.706 CA 1.698 18 residues pruned to eliminate duplicates Z: 12 17.906 2.183 0.504 0.919 1.000 0.909 CB 1.158 12 residues pruned to eliminate duplicates Z: 50 26.753 2.096 0.633 0.383 0.918 0.571 CB 1.377 50 residues pruned to eliminate duplicates Z: 31 30.474 2.176 0.789 0.633 0.900 0.633 CB 1.402 31 residues pruned to eliminate duplicates Z: 13 15.145 2.086 0.589 0.349 1.000 0.667 CA 1.555 13 residues pruned to eliminate duplicates Z: 33 26.101 2.131 0.663 0.432 0.906 0.594 CB 1.543 33 residues pruned to eliminate duplicates Z: 25 28.923 2.223 0.804 0.472 0.958 0.750 CB 1.581 29 residues pruned to eliminate duplicates Z: 11 16.687 2.140 0.663 0.900 0.900 0.500 CB 1.177 11 residues pruned to eliminate duplicates Z: 7 8.526 1.836 0.477 0.431 1.000 0.833 CB 1.379 7 residues pruned to eliminate duplicates Z: 16 15.814 2.143 0.643 0.406 0.933 0.667 CB 1.372 16 residues pruned to eliminate duplicates Z: 13 15.780 2.098 0.347 0.880 0.917 0.750 CB 1.274 13 residues pruned to eliminate duplicates Z: 14 16.120 2.210 0.573 0.360 0.923 0.769 CB 1.620 14 residues pruned to eliminate duplicates Z: 43 33.253 2.096 0.891 0.547 0.881 0.571 CB 1.404 64 residues pruned to eliminate duplicates Z: 30 29.758 2.107 0.827 0.657 0.931 0.586 CB 1.332 32 residues pruned to eliminate duplicates Z: 34 29.965 2.137 0.793 0.394 1.000 0.636 CB 1.523 34 residues pruned to eliminate duplicates Z: 7 5.354 1.810 0.400 0.400 1.000 0.667 CB 0.958 7 residues pruned to eliminate duplicates Z: 34 23.108 2.192 0.664 0.406 0.879 0.576 CB 1.385 34 residues pruned to eliminate duplicates Z: 24 14.530 2.063 0.699 0.342 0.826 0.652 CB 1.243 24 residues pruned to eliminate duplicates Z: 11 6.465 1.916 0.422 0.397 0.700 0.600 CB 1.195 11 residues pruned to eliminate duplicates Z: 7 9.508 1.943 0.779 0.324 1.000 0.833 CB 1.363 7 residues pruned to eliminate duplicates Z: 33 26.263 2.204 0.609 0.401 0.938 0.656 CB 1.549 33 residues pruned to eliminate duplicates Z: 11 9.846 1.984 0.724 0.431 0.800 0.700 CB 1.222 11 residues pruned to eliminate duplicates Z: 11 5.316 1.848 0.572 0.296 0.700 0.500 CB 1.039 11 residues pruned to eliminate duplicates Z: 20 19.530 1.989 0.770 0.489 0.895 0.632 CB 1.438 20 residues pruned to eliminate duplicates Z: 6 3.512 1.826 0.450 0.365 0.600 0.400 CA 1.143 6 residues pruned to eliminate duplicates Z: 8 3.108 1.784 -0.053 0.469 0.857 0.429 CB 0.837 Z: 20 16.925 2.085 0.489 0.458 0.947 0.579 CB 1.377 20 residues pruned to eliminate duplicates Z: 14 9.263 1.900 0.157 0.817 0.923 0.769 CB 0.961 14 residues pruned to eliminate duplicates Z: 28 18.696 2.112 0.611 0.367 0.815 0.630 CB 1.497 22 residues pruned to eliminate duplicates Z: 12 8.035 1.815 0.706 0.356 0.818 0.545 CB 1.116 12 residues pruned to eliminate duplicates Z: 15 19.027 2.249 0.707 0.399 1.000 0.786 CB 1.473 15 residues pruned to eliminate duplicates Z: 21 17.966 2.010 0.630 0.428 0.850 0.700 CB 1.555 21 residues pruned to eliminate duplicates Z: 14 29.982 2.167 0.880 0.887 1.000 0.769 CB 1.472 14 residues pruned to eliminate duplicates Z: 54 30.654 2.153 0.665 0.408 0.868 0.623 CB 1.489 54 residues pruned to eliminate duplicates Z: 8 5.480 1.743 0.711 0.437 0.714 0.714 CB 1.038 8 residues pruned to eliminate duplicates Z: 7 2.554 1.684 0.345 0.263 0.500 0.500 CB 1.206 Z: 21 22.579 2.186 0.643 0.455 0.950 0.650 CB 1.550 21 residues pruned to eliminate duplicates Z: 7 5.939 1.757 0.493 0.612 0.667 0.667 CA 1.246 7 residues pruned to eliminate duplicates Z: 40 26.399 2.217 0.546 0.386 0.897 0.487 CB 1.552 40 residues pruned to eliminate duplicates Z: 15 36.572 2.165 1.203 0.936 0.929 0.357 CB 1.537 15 residues pruned to eliminate duplicates Z: 6 7.996 1.974 0.498 0.636 0.800 0.800 CA 1.330 6 residues pruned to eliminate duplicates Z: 13 16.353 2.035 0.523 0.897 1.000 0.833 CB 1.090 13 residues pruned to eliminate duplicates Z: 6 6.441 1.905 0.482 0.497 1.000 0.600 CB 1.023 6 residues pruned to eliminate duplicates Z: 47 23.241 2.030 0.561 0.408 0.891 0.478 CB 1.337 40 residues pruned to eliminate duplicates Z: 45 24.035 2.102 0.534 0.349 0.909 0.659 CB 1.456 45 residues pruned to eliminate duplicates Z: 36 24.252 2.079 0.643 0.423 0.914 0.629 CB 1.422 36 residues pruned to eliminate duplicates Z: 16 20.140 2.128 0.968 0.446 0.867 0.667 CB 1.515 16 residues pruned to eliminate duplicates Z: 15 14.425 1.934 0.308 0.881 1.000 0.786 CB 1.103 15 residues pruned to eliminate duplicates Z: 52 30.495 2.165 0.669 0.384 0.902 0.588 CB 1.482 52 residues pruned to eliminate duplicates Z: 8 9.911 1.806 0.226 0.628 1.000 0.714 CA 1.500 8 residues pruned to eliminate duplicates Z: 13 12.995 1.993 0.201 0.898 1.000 0.917 CB 1.121 12 residues pruned to eliminate duplicates Z: 15 18.752 2.000 0.724 0.929 1.000 0.643 CB 1.017 15 residues pruned to eliminate duplicates Z: 23 32.393 2.220 0.977 0.750 0.909 0.636 CB 1.385 23 residues pruned to eliminate duplicates Z: 6 5.216 1.640 -0.218 0.776 1.000 0.400 CB 1.426 Z: 12 12.190 2.170 0.623 0.394 0.909 0.727 CA 1.285 12 residues pruned to eliminate duplicates Z: 25 24.419 2.239 0.898 0.428 0.875 0.708 CB 1.445 25 residues pruned to eliminate duplicates Z: 7 16.606 2.052 0.666 0.826 1.000 1.000 CA 1.496 7 residues pruned to eliminate duplicates Z: 19 38.981 2.262 0.824 0.905 1.000 0.389 CB 1.585 Z: 56 32.381 2.172 0.775 0.391 0.891 0.600 CB 1.427 56 residues pruned to eliminate duplicates Z: 43 25.176 2.023 0.471 0.447 0.976 0.643 CB 1.412 43 residues pruned to eliminate duplicates Z: 20 16.253 2.207 0.558 0.423 0.895 0.632 CB 1.314 20 residues pruned to eliminate duplicates Z: 6 5.767 1.685 0.426 0.445 1.000 0.600 CA 1.136 6 residues pruned to eliminate duplicates Z: 12 21.844 2.173 0.913 0.892 1.000 0.636 CB 1.139 12 residues pruned to eliminate duplicates Z: 16 16.169 2.066 0.594 0.370 0.933 0.733 CB 1.561 16 residues pruned to eliminate duplicates Z: 41 24.626 2.091 0.783 0.441 0.825 0.550 CB 1.344 41 residues pruned to eliminate duplicates Z: 25 20.956 2.219 0.761 0.368 0.917 0.583 CB 1.376 25 residues pruned to eliminate duplicates Z: 12 20.613 2.095 0.838 0.889 0.909 0.818 CB 1.279 12 residues pruned to eliminate duplicates Z: 7 3.221 1.669 0.459 0.410 0.667 0.333 CB 0.890 7 residues pruned to eliminate duplicates Z: 15 12.550 1.963 0.668 0.341 0.857 0.500 CA 1.421 15 residues pruned to eliminate duplicates Z: 9 9.842 2.068 0.401 0.524 1.000 0.750 CB 1.173 9 residues pruned to eliminate duplicates Z: 7 11.945 2.031 0.644 0.647 0.833 0.667 CB 1.528 7 residues pruned to eliminate duplicates Z: 14 27.061 2.175 0.939 0.916 0.923 0.538 CB 1.361 14 residues pruned to eliminate duplicates Z: 10 3.961 1.793 0.139 0.341 0.667 0.333 CB 1.153 10 residues pruned to eliminate duplicates Z: 26 14.398 2.117 0.517 0.384 0.840 0.400 CB 1.207 26 residues pruned to eliminate duplicates Z: 13 16.023 2.265 0.709 0.394 0.917 0.750 CB 1.459 13 residues pruned to eliminate duplicates Z: 16 33.437 2.141 0.774 0.934 1.000 0.733 CB 1.585 16 residues pruned to eliminate duplicates Z: 15 28.721 2.129 0.651 0.936 1.000 0.857 CA 1.521 15 residues pruned to eliminate duplicates Z: 15 17.187 2.162 0.965 0.411 0.857 0.643 CB 1.385 15 residues pruned to eliminate duplicates Z: 6 3.335 1.474 0.199 0.468 1.000 0.600 CB 0.872 Z: 6 5.522 1.870 0.364 0.408 0.800 0.600 CB 1.333 6 residues pruned to eliminate duplicates Z: 23 20.875 2.104 0.794 0.407 0.864 0.636 CB 1.504 23 residues pruned to eliminate duplicates Z: 7 6.134 2.202 0.466 0.320 0.833 0.500 CB 1.136 7 residues pruned to eliminate duplicates Z: 24 15.521 2.190 0.481 0.302 0.870 0.478 CB 1.430 24 residues pruned to eliminate duplicates Z: 14 16.367 2.019 0.638 0.889 1.000 0.846 CB 0.988 14 residues pruned to eliminate duplicates Z: 18 29.855 2.177 0.902 0.746 1.000 0.529 CB 1.404 18 residues pruned to eliminate duplicates Z: 15 18.464 2.161 0.654 0.539 0.857 0.786 CB 1.550 15 residues pruned to eliminate duplicates Z: 35 25.201 2.290 0.784 0.376 0.824 0.676 CB 1.467 35 residues pruned to eliminate duplicates Z: 12 12.471 2.041 0.611 0.512 0.909 0.818 CB 1.243 12 residues pruned to eliminate duplicates Z: 7 8.140 1.689 0.598 0.682 1.000 0.667 CA 1.042 Z: 36 40.734 2.193 0.822 0.664 0.914 0.714 CA 1.619 38 residues pruned to eliminate duplicates Z: 31 32.297 2.206 0.707 0.728 0.900 0.767 CB 1.417 31 residues pruned to eliminate duplicates Z: 28 22.892 2.119 0.593 0.430 0.926 0.630 CB 1.515 28 residues pruned to eliminate duplicates Z: 14 13.408 2.135 0.520 0.328 0.846 0.615 CB 1.635 14 residues pruned to eliminate duplicates Z: 18 13.000 1.885 0.540 0.405 0.882 0.765 CB 1.360 18 residues pruned to eliminate duplicates Z: 21 42.499 2.190 1.036 0.906 1.000 0.700 CA 1.516 21 residues pruned to eliminate duplicates Z: 6 7.611 1.742 0.586 0.483 1.000 1.000 CA 1.253 6 residues pruned to eliminate duplicates Z: 54 29.987 2.152 0.672 0.389 0.887 0.642 CB 1.451 54 residues pruned to eliminate duplicates Z: 16 32.080 2.171 0.917 0.847 0.933 0.667 CA 1.583 16 residues pruned to eliminate duplicates Z: 11 9.861 1.971 0.698 0.377 0.800 0.600 CB 1.328 11 residues pruned to eliminate duplicates Z: 6 8.732 1.941 0.548 0.582 1.000 0.600 CB 1.202 Z: 24 19.351 2.190 0.603 0.338 0.870 0.652 CB 1.578 24 residues pruned to eliminate duplicates Z: 18 23.397 2.167 1.013 0.453 0.941 0.588 CB 1.450 18 residues pruned to eliminate duplicates Z: 7 4.272 1.926 0.283 0.328 0.833 0.500 CB 1.022 Z: 12 15.815 2.142 0.364 0.871 1.000 0.909 CB 1.190 12 residues pruned to eliminate duplicates Z: 18 17.702 1.991 0.810 0.525 0.882 0.647 CB 1.317 18 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 21 29.032 2.195 0.619 0.907 0.950 0.650 CA 1.367 20 residues pruned to eliminate duplicates Z: 20 38.677 2.261 0.707 0.935 1.000 0.789 CA 1.602 20 residues pruned to eliminate duplicates Z: 20 30.132 2.175 0.555 0.904 0.947 0.895 CA 1.537 20 residues pruned to eliminate duplicates Z: 21 34.847 2.311 0.725 0.806 0.900 0.650 CA 1.663 22 residues pruned to eliminate duplicates Z: 18 35.266 2.243 0.662 0.940 1.000 0.647 CA 1.594 18 residues pruned to eliminate duplicates Z: 23 34.806 2.144 1.047 0.733 0.909 0.318 CB 1.509 23 residues pruned to eliminate duplicates Z: 39 42.160 2.262 0.864 0.683 0.921 0.526 CB 1.488 39 residues pruned to eliminate duplicates Z: 20 36.650 2.348 0.810 0.845 0.895 0.526 CB 1.645 20 residues pruned to eliminate duplicates Z: 20 42.194 2.261 1.134 0.883 0.947 0.474 CA 1.531 20 residues pruned to eliminate duplicates Z: 20 42.973 2.315 1.014 0.830 0.947 0.263 CB 1.677 20 residues pruned to eliminate duplicates Z: 20 40.486 2.238 1.071 0.922 0.947 0.211 CA 1.488 20 residues pruned to eliminate duplicates Z: 47 47.104 2.208 1.011 0.699 0.891 0.457 CB 1.464 48 residues pruned to eliminate duplicates Z: 19 46.874 2.311 1.163 0.918 1.000 0.444 CA 1.558 19 residues pruned to eliminate duplicates Z: 19 43.298 2.353 1.099 0.893 0.889 0.222 CB 1.668 19 residues pruned to eliminate duplicates Z: 22 29.426 2.079 0.971 0.813 0.810 0.333 CA 1.474 22 residues pruned to eliminate duplicates Z: 20 34.842 2.249 0.980 0.794 0.842 0.316 CA 1.646 20 residues pruned to eliminate duplicates Z: 40 44.937 2.265 0.870 0.748 0.897 0.462 CB 1.517 40 residues pruned to eliminate duplicates Z: 20 37.754 2.202 0.996 0.843 0.895 0.211 CB 1.640 20 residues pruned to eliminate duplicates Z: 22 28.927 2.275 0.743 0.709 0.952 0.762 CB 1.383 22 residues pruned to eliminate duplicates Z: 37 27.713 2.086 0.645 0.594 0.917 0.611 CB 1.342 37 residues pruned to eliminate duplicates Z: 41 51.786 2.264 0.998 0.731 0.950 0.475 CB 1.547 39 residues pruned to eliminate duplicates Z: 15 18.311 2.023 0.669 0.836 1.000 0.786 CB 1.085 15 residues pruned to eliminate duplicates Z: 41 47.017 2.304 0.858 0.767 0.925 0.700 CB 1.482 41 residues pruned to eliminate duplicates Z: 30 30.729 2.121 0.914 0.630 0.897 0.586 CB 1.388 30 residues pruned to eliminate duplicates Z: 23 31.477 2.246 0.882 0.686 0.955 0.591 CB 1.402 23 residues pruned to eliminate duplicates Z: 32 29.657 2.109 0.753 0.613 0.903 0.516 CB 1.432 32 residues pruned to eliminate duplicates Z: 22 31.237 2.248 0.913 0.723 0.952 0.619 CB 1.361 22 residues pruned to eliminate duplicates Z: 22 32.917 2.260 0.990 0.693 0.952 0.429 CB 1.405 22 residues pruned to eliminate duplicates Z: 28 37.184 2.216 1.037 0.679 0.963 0.593 CB 1.396 28 residues pruned to eliminate duplicates Z: 33 28.091 2.080 0.761 0.605 0.938 0.656 CB 1.309 33 residues pruned to eliminate duplicates Z: 30 26.212 2.093 0.942 0.570 0.862 0.552 CB 1.298 30 residues pruned to eliminate duplicates Z: 22 36.031 2.274 0.941 0.731 1.000 0.524 CB 1.447 22 residues pruned to eliminate duplicates Z: 23 30.612 2.256 0.917 0.673 0.909 0.591 CB 1.416 23 residues pruned to eliminate duplicates Z: 27 27.876 2.162 0.765 0.627 0.962 0.692 CB 1.321 27 residues pruned to eliminate duplicates Z: 23 37.542 2.213 1.256 0.679 0.955 0.545 CB 1.424 28 residues pruned to eliminate duplicates Z: 6 6.404 1.576 0.726 0.442 1.000 0.600 CA 1.118 6 residues pruned to eliminate duplicates Z: 23 32.944 2.206 0.978 0.707 0.955 0.591 CB 1.398 23 residues pruned to eliminate duplicates Z: 25 26.976 2.113 0.906 0.613 0.917 0.500 CB 1.340 25 residues pruned to eliminate duplicates Z: 25 24.911 2.101 0.818 0.607 0.875 0.542 CB 1.374 25 residues pruned to eliminate duplicates Z: 23 26.190 2.177 1.060 0.648 0.864 0.364 CB 1.256 23 residues pruned to eliminate duplicates Z: 68 37.225 2.171 0.783 0.490 0.866 0.507 CB 1.370 77 residues pruned to eliminate duplicates Z: 6 5.305 1.711 0.706 0.617 0.600 0.400 CB 1.212 6 residues pruned to eliminate duplicates Z: 46 26.395 2.170 0.647 0.374 0.844 0.533 CB 1.492 46 residues pruned to eliminate duplicates Z: 9 9.458 1.819 0.577 0.321 1.000 0.500 CB 1.420 9 residues pruned to eliminate duplicates Z: 43 23.516 2.151 0.593 0.402 0.833 0.595 CB 1.409 43 residues pruned to eliminate duplicates Z: 26 18.690 2.100 0.666 0.439 0.760 0.600 CB 1.497 26 residues pruned to eliminate duplicates Z: 40 26.369 2.156 0.662 0.430 0.872 0.590 CB 1.453 40 residues pruned to eliminate duplicates Z: 50 25.797 2.027 0.681 0.419 0.878 0.612 CB 1.341 50 residues pruned to eliminate duplicates Z: 19 17.687 2.196 0.653 0.406 0.833 0.722 CB 1.520 19 residues pruned to eliminate duplicates Z: 41 22.029 2.125 0.664 0.342 0.825 0.550 CB 1.419 41 residues pruned to eliminate duplicates Z: 48 27.112 2.195 0.765 0.398 0.787 0.532 CB 1.445 48 residues pruned to eliminate duplicates Z: 45 23.859 2.163 0.611 0.390 0.818 0.545 CB 1.417 45 residues pruned to eliminate duplicates Z: 25 20.583 2.141 0.708 0.423 0.917 0.667 CB 1.359 25 residues pruned to eliminate duplicates Z: 29 26.329 2.252 0.710 0.431 0.929 0.571 CB 1.494 29 residues pruned to eliminate duplicates Z: 47 27.414 2.162 0.722 0.365 0.848 0.522 CB 1.480 47 residues pruned to eliminate duplicates Z: 41 22.173 2.143 0.607 0.370 0.875 0.525 CB 1.338 41 residues pruned to eliminate duplicates Z: 26 25.155 2.204 0.718 0.399 0.960 0.680 CB 1.540 26 residues pruned to eliminate duplicates Z: 40 28.450 2.202 0.760 0.385 0.897 0.641 CB 1.480 40 residues pruned to eliminate duplicates Z: 50 28.167 2.182 0.636 0.386 0.878 0.612 CB 1.451 50 residues pruned to eliminate duplicates Z: 27 26.185 2.163 0.736 0.441 1.000 0.615 CB 1.453 27 residues pruned to eliminate duplicates Z: 38 23.574 2.193 0.552 0.410 0.919 0.676 CB 1.361 38 residues pruned to eliminate duplicates Z: 27 19.285 2.086 0.638 0.364 0.923 0.615 CB 1.388 27 residues pruned to eliminate duplicates Z: 34 26.752 2.195 0.708 0.410 0.939 0.636 CB 1.452 34 residues pruned to eliminate duplicates Z: 45 28.816 2.160 0.665 0.431 0.909 0.568 CB 1.428 45 residues pruned to eliminate duplicates Z: 38 26.664 2.168 0.672 0.429 0.946 0.622 CB 1.377 38 residues pruned to eliminate duplicates Z: 34 27.447 2.198 0.705 0.409 0.970 0.636 CB 1.446 34 residues pruned to eliminate duplicates Z: 44 25.301 2.185 0.693 0.379 0.837 0.581 CB 1.418 44 residues pruned to eliminate duplicates Z: 33 29.034 2.204 0.711 0.410 0.969 0.625 CB 1.544 33 residues pruned to eliminate duplicates Z: 39 26.032 2.157 0.683 0.398 0.868 0.605 CB 1.491 39 residues pruned to eliminate duplicates Z: 39 24.634 2.109 0.795 0.391 0.868 0.711 CB 1.366 39 residues pruned to eliminate duplicates Z: 23 17.066 2.141 0.755 0.386 0.773 0.591 CB 1.414 23 residues pruned to eliminate duplicates Z: 44 22.520 2.109 0.669 0.364 0.837 0.558 CB 1.349 44 residues pruned to eliminate duplicates Z: 14 14.350 2.143 0.818 0.339 0.923 0.538 CB 1.319 14 residues pruned to eliminate duplicates Z: 20 13.182 2.106 0.721 0.369 0.789 0.579 CB 1.217 20 residues pruned to eliminate duplicates Z: 20 12.092 2.033 0.878 0.308 0.737 0.526 CB 1.219 20 residues pruned to eliminate duplicates Z: 20 17.065 2.105 0.849 0.375 0.895 0.632 CB 1.285 20 residues pruned to eliminate duplicates Z: 19 16.280 2.129 0.877 0.357 0.889 0.611 CB 1.261 19 residues pruned to eliminate duplicates Z: 22 15.211 2.113 0.928 0.335 0.762 0.524 CB 1.280 22 residues pruned to eliminate duplicates Z: 45 26.328 2.164 0.801 0.346 0.818 0.545 CB 1.471 45 residues pruned to eliminate duplicates Z: 20 17.870 2.199 1.054 0.317 0.789 0.632 CB 1.408 20 residues pruned to eliminate duplicates Z: 22 13.380 2.083 0.921 0.351 0.762 0.619 CB 1.125 22 residues pruned to eliminate duplicates Z: 43 27.453 2.194 0.853 0.354 0.833 0.619 CB 1.463 43 residues pruned to eliminate duplicates Z: 48 29.600 2.157 0.722 0.379 0.957 0.638 CB 1.381 55 residues pruned to eliminate duplicates Z: 15 14.402 2.063 0.765 0.406 0.857 0.429 CA 1.361 15 residues pruned to eliminate duplicates Z: 8 16.824 2.342 0.716 0.528 1.000 0.714 CA 1.539 8 residues pruned to eliminate duplicates Z: 42 25.166 2.229 0.752 0.375 0.756 0.585 CB 1.522 45 residues pruned to eliminate duplicates Z: 6 7.344 1.780 0.706 0.424 1.000 0.600 CA 1.170 6 residues pruned to eliminate duplicates Z: 12 14.359 2.182 0.747 0.356 0.818 0.636 CB 1.622 12 residues pruned to eliminate duplicates Z: 13 12.599 2.131 0.576 0.297 0.833 0.500 CB 1.631 13 residues pruned to eliminate duplicates Z: 10 5.558 1.929 0.546 0.240 0.667 0.444 CA 1.259 10 residues pruned to eliminate duplicates Z: 12 22.551 2.253 0.931 0.417 1.000 0.636 CB 1.704 12 residues pruned to eliminate duplicates Z: 19 24.288 2.336 0.737 0.441 0.889 0.556 CB 1.687 19 residues pruned to eliminate duplicates Z: 47 20.073 2.126 0.646 0.316 0.826 0.500 CB 1.255 47 residues pruned to eliminate duplicates Z: 19 27.218 2.332 0.957 0.409 0.944 0.556 CB 1.637 19 residues pruned to eliminate duplicates Z: 20 18.029 2.223 0.954 0.380 0.789 0.632 CB 1.370 20 residues pruned to eliminate duplicates Z: 9 12.112 2.248 0.713 0.447 0.875 0.625 CB 1.342 9 residues pruned to eliminate duplicates Z: 21 19.702 2.172 0.656 0.478 0.900 0.550 CB 1.392 21 residues pruned to eliminate duplicates Z: 10 7.740 2.206 0.662 0.425 0.667 0.444 CB 1.142 10 residues pruned to eliminate duplicates Z: 29 17.457 2.083 0.664 0.278 0.857 0.393 CB 1.428 29 residues pruned to eliminate duplicates Z: 24 20.895 2.337 0.737 0.292 0.913 0.478 CB 1.484 24 residues pruned to eliminate duplicates Z: 34 25.805 2.279 0.649 0.393 0.879 0.485 CB 1.523 34 residues pruned to eliminate duplicates Z: 36 24.711 2.280 0.703 0.333 0.857 0.486 CB 1.506 36 residues pruned to eliminate duplicates Z: 37 24.652 2.272 0.738 0.352 0.833 0.611 CB 1.466 37 residues pruned to eliminate duplicates Z: 44 22.516 2.156 0.693 0.338 0.837 0.558 CB 1.341 44 residues pruned to eliminate duplicates Z: 23 24.258 2.379 0.649 0.348 0.955 0.591 CB 1.628 23 residues pruned to eliminate duplicates Z: 25 21.101 2.237 0.774 0.325 0.875 0.625 CB 1.503 25 residues pruned to eliminate duplicates Z: 17 13.731 2.228 0.401 0.311 0.938 0.750 CB 1.447 17 residues pruned to eliminate duplicates Z: 16 19.533 2.283 0.790 0.300 1.000 0.867 CB 1.542 22 residues pruned to eliminate duplicates Z: 6 3.561 1.677 0.501 0.433 0.600 0.600 CB 1.130 6 residues pruned to eliminate duplicates Z: 36 21.691 2.240 0.679 0.316 0.857 0.571 CB 1.394 36 residues pruned to eliminate duplicates Z: 24 22.349 2.305 0.706 0.330 0.957 0.565 CB 1.493 24 residues pruned to eliminate duplicates Z: 18 14.821 2.199 0.704 0.295 0.882 0.706 CB 1.369 18 residues pruned to eliminate duplicates Z: 23 15.621 2.085 0.606 0.296 0.909 0.545 CB 1.374 23 residues pruned to eliminate duplicates Z: 25 17.453 2.250 0.676 0.294 0.875 0.542 CB 1.359 25 residues pruned to eliminate duplicates Z: 40 26.462 2.260 0.708 0.360 0.872 0.590 CB 1.464 40 residues pruned to eliminate duplicates Z: 27 32.722 2.221 0.939 0.639 0.923 0.692 CB 1.417 27 residues pruned to eliminate duplicates Z: 29 32.718 2.153 1.016 0.604 0.929 0.607 CB 1.390 29 residues pruned to eliminate duplicates Z: 17 21.591 2.186 0.767 0.634 0.938 0.625 CB 1.314 17 residues pruned to eliminate duplicates Z: 28 34.764 2.183 0.957 0.633 0.963 0.667 CB 1.436 28 residues pruned to eliminate duplicates Z: 60 39.450 2.169 0.857 0.468 0.915 0.576 CB 1.440 60 residues pruned to eliminate duplicates Z: 29 26.652 2.126 0.783 0.575 0.893 0.607 CB 1.383 29 residues pruned to eliminate duplicates Z: 16 24.207 2.216 0.780 0.677 0.933 0.533 CB 1.443 16 residues pruned to eliminate duplicates Z: 28 32.520 2.157 0.877 0.647 0.926 0.667 CB 1.455 28 residues pruned to eliminate duplicates Z: 28 34.534 2.191 1.023 0.640 0.926 0.704 CB 1.420 28 residues pruned to eliminate duplicates Z: 36 31.136 2.167 0.879 0.528 0.857 0.543 CB 1.467 36 residues pruned to eliminate duplicates Z: 28 30.845 2.174 0.817 0.646 0.926 0.667 CB 1.416 28 residues pruned to eliminate duplicates Z: 28 31.943 2.189 0.815 0.652 0.926 0.630 CB 1.451 28 residues pruned to eliminate duplicates Z: 28 30.243 2.199 0.790 0.635 0.926 0.630 CB 1.406 28 residues pruned to eliminate duplicates Z: 18 18.391 1.957 0.910 0.515 0.882 0.588 CB 1.332 18 residues pruned to eliminate duplicates Z: 26 27.273 2.050 0.940 0.604 0.880 0.640 CB 1.412 26 residues pruned to eliminate duplicates Z: 75 40.514 2.152 0.792 0.467 0.878 0.514 CB 1.438 75 residues pruned to eliminate duplicates Z: 28 30.393 2.185 0.885 0.635 0.889 0.593 CB 1.407 28 residues pruned to eliminate duplicates Z: 28 30.593 2.160 0.868 0.655 0.889 0.704 CB 1.421 28 residues pruned to eliminate duplicates Z: 29 27.869 2.120 0.748 0.650 0.893 0.607 CB 1.384 29 residues pruned to eliminate duplicates Z: 62 41.750 2.140 0.874 0.499 0.934 0.525 CB 1.428 62 residues pruned to eliminate duplicates Z: 27 29.698 2.187 0.861 0.694 0.885 0.500 CB 1.356 27 residues pruned to eliminate duplicates Z: 51 37.221 2.190 0.899 0.399 0.900 0.640 CB 1.565 51 residues pruned to eliminate duplicates Z: 7 7.483 2.024 0.987 0.513 0.667 0.500 CB 1.125 7 residues pruned to eliminate duplicates Z: 7 7.441 2.050 0.661 0.490 0.833 0.500 CB 1.081 7 residues pruned to eliminate duplicates Z: 43 28.677 2.075 0.799 0.382 0.905 0.643 CB 1.486 43 residues pruned to eliminate duplicates Z: 37 17.348 2.040 0.637 0.298 0.778 0.611 CB 1.396 37 residues pruned to eliminate duplicates Z: 39 22.569 2.130 0.668 0.293 0.816 0.474 CB 1.593 39 residues pruned to eliminate duplicates Z: 40 21.692 2.118 0.683 0.396 0.821 0.564 CB 1.326 40 residues pruned to eliminate duplicates Z: 11 4.917 1.919 0.311 0.212 0.700 0.500 CB 1.241 11 residues pruned to eliminate duplicates Z: 33 27.321 2.223 0.732 0.390 0.906 0.656 CB 1.554 33 residues pruned to eliminate duplicates Z: 33 24.845 2.218 0.632 0.381 0.875 0.594 CB 1.574 33 residues pruned to eliminate duplicates Z: 39 28.634 2.151 0.741 0.407 0.921 0.658 CB 1.485 39 residues pruned to eliminate duplicates Z: 27 17.765 2.086 0.479 0.338 0.923 0.577 CB 1.460 27 residues pruned to eliminate duplicates Z: 29 18.098 2.116 0.560 0.374 0.821 0.536 CB 1.443 29 residues pruned to eliminate duplicates Z: 77 33.458 2.132 0.650 0.348 0.868 0.592 CB 1.483 77 residues pruned to eliminate duplicates Z: 36 29.853 2.224 0.798 0.373 0.943 0.657 CB 1.532 36 residues pruned to eliminate duplicates Z: 39 27.809 2.160 0.708 0.401 0.921 0.605 CB 1.473 39 residues pruned to eliminate duplicates Z: 48 29.105 2.211 0.646 0.371 0.915 0.681 CB 1.464 48 residues pruned to eliminate duplicates Z: 39 29.491 2.241 0.727 0.424 0.868 0.632 CB 1.540 39 residues pruned to eliminate duplicates Z: 35 31.706 2.202 0.831 0.406 0.971 0.647 CB 1.533 35 residues pruned to eliminate duplicates Z: 51 29.202 2.161 0.602 0.369 0.940 0.560 CB 1.462 51 residues pruned to eliminate duplicates Z: 47 33.918 2.237 0.757 0.381 0.913 0.696 CB 1.581 47 residues pruned to eliminate duplicates Z: 39 29.788 2.223 0.673 0.429 0.947 0.684 CB 1.475 39 residues pruned to eliminate duplicates Z: 47 30.379 2.174 0.678 0.403 0.935 0.630 CB 1.455 47 residues pruned to eliminate duplicates Z: 44 24.181 2.077 0.657 0.424 0.837 0.628 CB 1.386 44 residues pruned to eliminate duplicates Z: 54 32.446 2.190 0.635 0.407 0.925 0.528 CB 1.484 54 residues pruned to eliminate duplicates Z: 61 43.271 2.186 0.896 0.526 0.900 0.600 CB 1.460 61 residues pruned to eliminate duplicates Z: 34 27.508 2.238 0.609 0.378 0.970 0.667 CB 1.561 34 residues pruned to eliminate duplicates Z: 56 38.751 2.254 0.732 0.409 0.945 0.618 CB 1.557 56 residues pruned to eliminate duplicates Z: 53 29.906 2.146 0.693 0.366 0.904 0.673 CB 1.458 53 residues pruned to eliminate duplicates Z: 47 26.159 2.098 0.670 0.345 0.935 0.739 CB 1.395 47 residues pruned to eliminate duplicates Z: 62 35.101 2.214 0.672 0.414 0.934 0.705 CB 1.422 62 residues pruned to eliminate duplicates Z: 50 33.594 2.193 0.716 0.396 0.918 0.653 CB 1.550 50 residues pruned to eliminate duplicates Z: 48 31.108 2.218 0.541 0.389 0.979 0.574 CB 1.527 48 residues pruned to eliminate duplicates Z: 49 30.298 2.197 0.684 0.397 0.896 0.521 CB 1.471 49 residues pruned to eliminate duplicates Z: 52 29.627 2.123 0.787 0.420 0.863 0.490 CB 1.377 52 residues pruned to eliminate duplicates Z: 26 17.808 2.139 0.697 0.352 0.840 0.560 CB 1.371 26 residues pruned to eliminate duplicates Z: 39 30.521 2.188 0.742 0.445 0.947 0.658 CB 1.450 39 residues pruned to eliminate duplicates Z: 40 30.005 2.240 0.718 0.421 0.897 0.641 CB 1.510 40 residues pruned to eliminate duplicates Z: 22 21.133 2.232 0.721 0.406 0.905 0.619 CB 1.465 22 residues pruned to eliminate duplicates Z: 55 31.822 2.204 0.637 0.395 0.907 0.593 CB 1.478 55 residues pruned to eliminate duplicates Z: 21 15.855 2.176 0.736 0.395 0.800 0.550 CB 1.311 21 residues pruned to eliminate duplicates Z: 54 30.821 2.171 0.714 0.378 0.887 0.585 CB 1.461 54 residues pruned to eliminate duplicates Z: 48 35.769 2.243 0.676 0.395 0.979 0.553 CB 1.585 48 residues pruned to eliminate duplicates Z: 21 17.589 2.174 0.555 0.374 0.900 0.500 CB 1.480 21 residues pruned to eliminate duplicates Z: 25 16.135 2.150 0.479 0.369 0.833 0.458 CB 1.429 25 residues pruned to eliminate duplicates Z: 22 17.430 2.142 0.729 0.371 0.905 0.619 CB 1.304 22 residues pruned to eliminate duplicates Z: 21 21.808 2.238 0.818 0.394 0.850 0.600 CB 1.577 21 residues pruned to eliminate duplicates Z: 39 28.190 2.254 0.641 0.395 0.895 0.553 CB 1.543 39 residues pruned to eliminate duplicates Z: 49 27.846 2.168 0.612 0.383 0.917 0.479 CB 1.421 49 residues pruned to eliminate duplicates Z: 42 26.040 2.150 0.640 0.371 0.902 0.488 CB 1.466 42 residues pruned to eliminate duplicates Z: 22 18.695 2.249 0.524 0.332 0.905 0.524 CB 1.582 22 residues pruned to eliminate duplicates Z: 36 27.724 2.245 0.734 0.353 0.886 0.629 CB 1.594 36 residues pruned to eliminate duplicates Z: 12 7.334 1.931 0.409 0.313 0.727 0.364 CB 1.375 12 residues pruned to eliminate duplicates Z: 20 22.505 2.265 0.809 0.432 0.842 0.579 CB 1.606 20 residues pruned to eliminate duplicates Z: 19 26.760 2.359 0.774 0.447 0.944 0.667 CB 1.685 19 residues pruned to eliminate duplicates Z: 11 17.841 2.345 0.748 0.440 0.900 0.600 CA 1.627 11 residues pruned to eliminate duplicates Z: 13 12.076 2.058 0.788 0.372 0.750 0.583 CA 1.449 13 residues pruned to eliminate duplicates Z: 35 23.870 2.218 0.593 0.357 0.853 0.618 CB 1.586 35 residues pruned to eliminate duplicates Z: 36 27.999 2.202 0.734 0.374 0.886 0.629 CB 1.600 36 residues pruned to eliminate duplicates Z: 35 28.597 2.240 0.773 0.366 0.912 0.676 CB 1.565 36 residues pruned to eliminate duplicates Z: 6 3.532 1.809 0.156 0.284 0.800 0.400 CA 1.204 6 residues pruned to eliminate duplicates Z: 31 20.277 2.134 0.614 0.342 0.833 0.533 CB 1.532 31 residues pruned to eliminate duplicates Z: 7 3.880 1.524 0.957 0.237 0.833 0.667 CB 0.865 7 residues pruned to eliminate duplicates Z: 36 28.075 2.220 0.790 0.373 0.857 0.629 CB 1.595 36 residues pruned to eliminate duplicates Z: 16 13.006 2.116 0.579 0.301 0.867 0.667 CB 1.448 16 residues pruned to eliminate duplicates Z: 34 29.215 2.297 0.744 0.350 0.909 0.697 CB 1.644 34 residues pruned to eliminate duplicates Z: 33 28.991 2.296 0.839 0.349 0.906 0.688 CB 1.579 33 residues pruned to eliminate duplicates Z: 24 20.497 2.190 0.785 0.350 0.826 0.652 CB 1.557 24 residues pruned to eliminate duplicates Z: 76 34.125 2.125 0.726 0.384 0.840 0.533 CB 1.446 135 residues pruned to eliminate duplicates Z: 15 28.695 2.165 0.830 0.861 0.929 0.571 CA 1.532 15 residues pruned to eliminate duplicates Z: 15 32.062 2.281 0.794 0.855 0.929 0.643 CB 1.664 15 residues pruned to eliminate duplicates Z: 15 36.010 2.278 0.945 0.927 1.000 0.786 CB 1.522 15 residues pruned to eliminate duplicates Z: 16 30.464 2.219 0.905 0.869 0.933 0.533 CB 1.457 16 residues pruned to eliminate duplicates Z: 15 37.844 2.295 1.035 0.872 1.000 0.643 CB 1.578 16 residues pruned to eliminate duplicates Z: 16 32.717 2.198 1.037 0.897 0.933 0.733 CB 1.447 16 residues pruned to eliminate duplicates Z: 15 37.779 2.264 1.064 0.871 1.000 0.786 CB 1.576 15 residues pruned to eliminate duplicates Z: 15 37.268 2.307 1.063 0.914 0.929 0.500 CB 1.594 15 residues pruned to eliminate duplicates Z: 15 37.314 2.280 1.022 0.852 1.000 0.500 CB 1.600 15 residues pruned to eliminate duplicates Z: 15 35.953 2.275 0.960 0.860 1.000 0.714 CB 1.585 15 residues pruned to eliminate duplicates Z: 16 35.496 2.156 1.083 0.844 1.000 0.600 CB 1.519 16 residues pruned to eliminate duplicates Z: 15 38.726 2.288 1.053 0.860 1.000 0.643 CB 1.620 15 residues pruned to eliminate duplicates Z: 16 33.666 2.190 1.004 0.928 1.000 0.600 CB 1.386 16 residues pruned to eliminate duplicates 203 residues left after pruning, divided into chains as follows: A: 6 B: 182 C: 15 CC for partial structure against native data = 30.80 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.472, Connect. = 0.706 for dens.mod. cycle 1 = 0.300, Contrast = 0.550, Connect. = 0.738 for dens.mod. cycle 2 = 0.300, Contrast = 0.646, Connect. = 0.771 for dens.mod. cycle 3 = 0.300, Contrast = 0.658, Connect. = 0.775 for dens.mod. cycle 4 = 0.300, Contrast = 0.673, Connect. = 0.778 for dens.mod. cycle 5 = 0.300, Contrast = 0.682, Connect. = 0.781 for dens.mod. cycle 6 = 0.300, Contrast = 0.689, Connect. = 0.783 for dens.mod. cycle 7 = 0.300, Contrast = 0.694, Connect. = 0.785 for dens.mod. cycle 8 = 0.300, Contrast = 0.699, Connect. = 0.786 for dens.mod. cycle 9 = 0.300, Contrast = 0.701, Connect. = 0.787 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1318 peaks > 0.5 sigma used to seed fragment search Space for about 357 unique residues taking solvent into account 317 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 25.009 2.173 0.605 0.932 0.875 0.688 CB 1.431 B: 15 35.986 2.316 0.815 0.930 1.000 0.929 CB 1.600 17 residues pruned to eliminate duplicates C: 23 18.888 2.242 0.527 0.403 0.864 0.682 CB 1.507 D: 16 28.409 2.198 0.669 0.914 0.933 0.867 CB 1.515 16 residues pruned to eliminate duplicates E: 35 25.614 2.215 0.751 0.408 0.912 0.500 CB 1.368 F: 53 31.796 2.144 0.628 0.404 0.885 0.615 CB 1.579 22 residues pruned to eliminate duplicates G: 71 33.214 2.197 0.554 0.360 0.900 0.600 CB 1.502 51 residues pruned to eliminate duplicates H: 28 17.365 2.176 0.605 0.287 0.778 0.556 CB 1.563 28 residues pruned to eliminate duplicates I: 9 14.733 2.015 0.854 0.561 0.875 0.500 CB 1.501 J: 24 21.132 2.109 0.772 0.362 0.957 0.565 CB 1.430 24 residues pruned to eliminate duplicates K: 16 29.424 2.195 0.650 0.920 1.000 0.733 CB 1.477 16 residues pruned to eliminate duplicates L: 12 19.364 2.379 0.828 0.499 0.818 0.818 CB 1.642 M: 48 29.091 2.207 0.503 0.363 0.936 0.617 CB 1.584 48 residues pruned to eliminate duplicates N: 11 22.035 2.357 0.751 0.566 1.000 0.700 CB 1.583 12 residues pruned to eliminate duplicates O: 14 31.652 2.289 0.653 0.929 1.000 1.000 CB 1.623 14 residues pruned to eliminate duplicates P: 28 15.310 1.895 0.745 0.359 0.815 0.481 CB 1.273 15 residues pruned to eliminate duplicates Q: 28 24.963 2.289 0.625 0.406 0.926 0.519 CB 1.539 28 residues pruned to eliminate duplicates R: 20 26.286 2.301 0.840 0.475 0.895 0.737 CB 1.633 31 residues pruned to eliminate duplicates S: 19 15.695 1.911 0.836 0.390 0.833 0.611 CB 1.422 19 residues pruned to eliminate duplicates T: 44 25.898 2.232 0.677 0.329 0.884 0.628 CB 1.441 34 residues pruned to eliminate duplicates U: 18 16.028 2.088 0.617 0.393 0.882 0.647 CB 1.460 18 residues pruned to eliminate duplicates V: 53 33.245 2.195 0.744 0.395 0.923 0.577 CB 1.458 51 residues pruned to eliminate duplicates W: 33 29.239 2.232 0.782 0.384 0.969 0.750 CB 1.517 33 residues pruned to eliminate duplicates X: 29 17.880 2.216 0.677 0.303 0.821 0.500 CB 1.378 24 residues pruned to eliminate duplicates Y: 12 16.666 2.178 0.847 0.413 0.909 0.727 CB 1.505 12 residues pruned to eliminate duplicates Z: 13 16.065 2.211 0.630 0.499 0.917 0.667 CB 1.405 Z: 13 14.892 2.165 0.529 0.848 0.917 0.667 CB 1.051 Z: 50 30.096 2.218 0.596 0.387 0.918 0.592 CB 1.490 50 residues pruned to eliminate duplicates Z: 15 15.668 2.033 0.394 0.908 1.000 0.571 CB 1.050 13 residues pruned to eliminate duplicates Z: 34 24.842 2.242 0.726 0.330 0.818 0.667 CB 1.646 34 residues pruned to eliminate duplicates Z: 35 29.323 2.335 0.817 0.391 0.882 0.559 CB 1.508 35 residues pruned to eliminate duplicates Z: 26 20.138 2.219 0.611 0.395 0.880 0.600 CB 1.430 26 residues pruned to eliminate duplicates Z: 16 21.733 2.175 0.870 0.496 0.867 0.667 CB 1.598 13 residues pruned to eliminate duplicates Z: 24 17.292 2.112 0.574 0.302 0.870 0.652 CB 1.555 24 residues pruned to eliminate duplicates Z: 16 9.677 2.082 0.615 0.394 0.733 0.600 CB 1.133 16 residues pruned to eliminate duplicates Z: 43 24.111 2.241 0.624 0.349 0.833 0.571 CB 1.444 43 residues pruned to eliminate duplicates Z: 33 22.144 2.194 0.478 0.435 0.906 0.656 CB 1.425 33 residues pruned to eliminate duplicates Z: 9 10.158 1.979 0.498 0.504 0.875 0.625 CA 1.379 9 residues pruned to eliminate duplicates Z: 17 22.189 2.205 0.717 0.717 0.875 0.500 CB 1.377 14 residues pruned to eliminate duplicates Z: 14 18.255 2.109 0.790 0.371 0.923 0.615 CA 1.669 14 residues pruned to eliminate duplicates Z: 17 35.581 2.170 1.013 0.920 1.000 0.750 CB 1.434 16 residues pruned to eliminate duplicates Z: 20 26.221 2.317 0.997 0.444 0.842 0.737 CB 1.635 20 residues pruned to eliminate duplicates Z: 15 16.314 2.165 0.713 0.398 0.929 0.643 CB 1.409 15 residues pruned to eliminate duplicates Z: 14 16.958 2.080 0.868 0.422 0.923 0.769 CB 1.423 30 residues pruned to eliminate duplicates Z: 20 20.637 1.946 0.476 0.858 1.000 0.895 CA 1.214 Z: 22 20.564 2.160 0.547 0.362 1.000 0.762 CB 1.558 22 residues pruned to eliminate duplicates Z: 17 32.019 2.140 0.750 0.854 1.000 0.750 CB 1.578 17 residues pruned to eliminate duplicates Z: 40 30.244 2.204 0.834 0.393 0.872 0.641 CB 1.539 40 residues pruned to eliminate duplicates Z: 20 24.928 2.019 0.647 0.866 1.000 0.737 CA 1.259 20 residues pruned to eliminate duplicates Z: 32 25.861 2.215 0.724 0.384 0.871 0.613 CB 1.579 32 residues pruned to eliminate duplicates Z: 86 38.632 2.182 0.727 0.359 0.859 0.553 CB 1.506 74 residues pruned to eliminate duplicates Z: 8 5.571 1.834 0.987 0.332 0.571 0.429 CB 1.215 5 residues pruned to eliminate duplicates Z: 12 15.311 2.283 0.588 0.541 0.818 0.727 CA 1.494 12 residues pruned to eliminate duplicates Z: 31 25.832 1.965 0.774 0.667 1.000 0.500 CB 1.159 Z: 18 24.310 2.249 0.784 0.486 1.000 0.824 CB 1.490 18 residues pruned to eliminate duplicates Z: 26 27.527 2.198 0.822 0.473 0.880 0.720 CB 1.605 26 residues pruned to eliminate duplicates Z: 43 32.291 2.280 0.609 0.416 0.952 0.619 CB 1.557 43 residues pruned to eliminate duplicates Z: 7 8.267 1.928 0.411 0.544 0.833 0.667 CA 1.426 Z: 16 20.080 1.996 0.465 0.928 0.933 0.800 CA 1.330 16 residues pruned to eliminate duplicates Z: 41 42.164 2.065 1.054 0.746 0.975 0.550 CB 1.294 44 residues pruned to eliminate duplicates Z: 13 12.142 2.103 0.413 0.523 0.917 0.833 CB 1.257 13 residues pruned to eliminate duplicates Z: 16 17.587 2.388 0.582 0.369 0.867 0.733 CB 1.596 16 residues pruned to eliminate duplicates Z: 21 20.215 2.129 0.756 0.396 0.900 0.550 CB 1.500 21 residues pruned to eliminate duplicates Z: 46 27.688 2.148 0.561 0.417 0.933 0.578 CB 1.439 46 residues pruned to eliminate duplicates Z: 21 26.159 1.943 0.664 0.901 1.000 0.950 CB 1.291 21 residues pruned to eliminate duplicates Z: 17 27.606 2.135 0.587 0.953 1.000 0.938 CA 1.403 17 residues pruned to eliminate duplicates Z: 16 13.794 1.712 0.657 0.822 0.933 0.667 CB 1.017 16 residues pruned to eliminate duplicates Z: 28 23.378 2.222 0.633 0.424 0.889 0.593 CB 1.510 28 residues pruned to eliminate duplicates Z: 6 8.514 1.891 0.661 0.611 0.800 0.800 CB 1.364 5 residues pruned to eliminate duplicates Z: 39 25.233 2.185 0.697 0.428 0.842 0.553 CB 1.413 39 residues pruned to eliminate duplicates Z: 13 10.509 2.144 0.634 0.370 0.667 0.417 CB 1.493 13 residues pruned to eliminate duplicates Z: 16 20.904 2.179 0.923 0.412 0.800 0.600 CB 1.765 16 residues pruned to eliminate duplicates Z: 42 31.027 2.230 0.714 0.393 0.927 0.610 CB 1.532 42 residues pruned to eliminate duplicates Z: 14 11.453 1.872 0.177 0.897 1.000 0.923 CB 1.032 14 residues pruned to eliminate duplicates Z: 12 21.637 2.273 0.861 0.500 0.909 0.727 CA 1.696 12 residues pruned to eliminate duplicates Z: 64 29.710 2.156 0.703 0.404 0.873 0.556 CB 1.291 64 residues pruned to eliminate duplicates Z: 33 21.209 2.011 0.902 0.346 0.812 0.656 CB 1.426 33 residues pruned to eliminate duplicates Z: 33 28.448 2.247 0.599 0.427 0.938 0.656 CB 1.611 33 residues pruned to eliminate duplicates Z: 9 5.071 2.114 0.413 0.436 0.750 0.625 CB 0.855 9 residues pruned to eliminate duplicates Z: 19 20.659 2.012 0.379 0.927 0.944 0.778 CA 1.302 19 residues pruned to eliminate duplicates Z: 13 12.640 2.095 0.023 0.927 1.000 0.917 CB 1.193 13 residues pruned to eliminate duplicates Z: 23 22.939 2.125 0.784 0.474 0.818 0.591 CB 1.619 26 residues pruned to eliminate duplicates Z: 7 7.463 1.973 0.751 0.532 0.833 0.500 CB 1.026 7 residues pruned to eliminate duplicates Z: 12 17.455 2.258 0.385 0.904 1.000 0.727 CB 1.198 12 residues pruned to eliminate duplicates Z: 34 27.162 2.238 0.588 0.398 0.939 0.606 CB 1.577 34 residues pruned to eliminate duplicates Z: 38 26.363 2.199 0.679 0.401 0.865 0.568 CB 1.506 38 residues pruned to eliminate duplicates Z: 12 21.260 2.279 0.652 0.901 1.000 0.545 CB 1.216 12 residues pruned to eliminate duplicates Z: 22 22.553 2.213 0.762 0.434 0.905 0.619 CB 1.494 22 residues pruned to eliminate duplicates Z: 14 13.814 1.924 0.692 0.804 0.923 0.692 CB 0.978 14 residues pruned to eliminate duplicates Z: 26 26.027 2.248 0.656 0.492 0.920 0.680 CB 1.533 26 residues pruned to eliminate duplicates Z: 19 29.928 1.993 1.018 0.870 0.944 0.444 CB 1.355 19 residues pruned to eliminate duplicates Z: 45 26.528 2.199 0.574 0.413 0.864 0.659 CB 1.464 45 residues pruned to eliminate duplicates Z: 21 32.521 2.211 0.964 0.761 1.000 0.450 CB 1.328 16 residues pruned to eliminate duplicates Z: 14 11.613 1.950 0.302 0.828 0.923 0.846 CB 1.034 14 residues pruned to eliminate duplicates Z: 37 25.502 2.125 0.735 0.341 0.889 0.611 CB 1.542 37 residues pruned to eliminate duplicates Z: 7 11.306 2.180 0.404 0.372 1.000 0.833 CB 1.731 7 residues pruned to eliminate duplicates Z: 6 6.673 1.524 0.225 0.852 1.000 0.600 N 1.182 6 residues pruned to eliminate duplicates Z: 18 35.407 2.127 1.031 0.947 1.000 0.765 CA 1.374 18 residues pruned to eliminate duplicates Z: 12 19.758 2.242 0.563 0.895 1.000 0.636 CB 1.219 12 residues pruned to eliminate duplicates Z: 9 6.230 1.940 0.350 0.561 0.750 0.625 CB 1.057 9 residues pruned to eliminate duplicates Z: 27 22.070 2.201 0.710 0.407 0.885 0.538 CB 1.434 27 residues pruned to eliminate duplicates Z: 7 7.520 1.833 0.261 0.686 0.833 0.667 CB 1.344 6 residues pruned to eliminate duplicates Z: 16 28.239 2.135 0.583 0.934 1.000 0.933 CB 1.505 16 residues pruned to eliminate duplicates Z: 35 22.373 2.157 0.483 0.443 0.912 0.559 CB 1.395 35 residues pruned to eliminate duplicates Z: 26 19.200 1.999 0.546 0.660 0.920 0.720 CB 1.164 26 residues pruned to eliminate duplicates Z: 49 29.702 2.249 0.525 0.418 0.896 0.542 CB 1.521 49 residues pruned to eliminate duplicates Z: 28 17.548 2.136 0.593 0.388 0.778 0.630 CB 1.437 28 residues pruned to eliminate duplicates Z: 26 18.369 2.183 0.656 0.343 0.840 0.480 CB 1.436 26 residues pruned to eliminate duplicates Z: 24 13.462 2.058 0.648 0.333 0.826 0.565 CB 1.203 24 residues pruned to eliminate duplicates Z: 24 18.882 2.196 0.667 0.307 0.870 0.565 CB 1.533 24 residues pruned to eliminate duplicates Z: 15 16.684 2.295 0.672 0.354 0.929 0.786 CB 1.465 15 residues pruned to eliminate duplicates Z: 18 10.945 1.873 0.742 0.297 0.882 0.471 CB 1.158 18 residues pruned to eliminate duplicates Z: 12 18.520 2.150 0.757 0.919 0.909 0.455 CB 1.146 14 residues pruned to eliminate duplicates Z: 46 31.312 2.235 0.687 0.385 0.911 0.533 CB 1.536 46 residues pruned to eliminate duplicates Z: 13 20.076 2.030 1.035 0.848 0.833 0.417 CB 1.249 14 residues pruned to eliminate duplicates Z: 52 30.512 2.161 0.647 0.351 0.922 0.608 CB 1.531 52 residues pruned to eliminate duplicates Z: 14 10.891 1.787 0.204 0.897 1.000 0.846 CB 1.005 14 residues pruned to eliminate duplicates Z: 13 11.594 1.824 0.281 0.921 1.000 1.000 CB 1.008 13 residues pruned to eliminate duplicates Z: 13 15.171 2.230 0.765 0.453 0.833 0.583 CA 1.401 13 residues pruned to eliminate duplicates Z: 16 15.952 2.098 0.857 0.404 0.800 0.667 CB 1.462 16 residues pruned to eliminate duplicates Z: 33 27.201 2.249 0.522 0.418 0.969 0.688 CB 1.580 33 residues pruned to eliminate duplicates Z: 20 15.034 2.092 0.786 0.347 0.842 0.632 CB 1.294 20 residues pruned to eliminate duplicates Z: 15 12.489 1.948 0.236 0.908 1.000 0.857 CB 0.984 13 residues pruned to eliminate duplicates Z: 14 17.863 2.137 0.674 0.393 0.923 0.692 CB 1.681 14 residues pruned to eliminate duplicates Z: 41 23.199 2.189 0.608 0.355 0.900 0.500 CB 1.354 47 residues pruned to eliminate duplicates Z: 25 36.863 2.252 0.923 0.542 0.958 0.667 CB 1.739 25 residues pruned to eliminate duplicates Z: 13 12.373 1.966 0.613 0.458 1.000 0.750 CB 1.176 13 residues pruned to eliminate duplicates Z: 71 32.589 2.198 0.532 0.392 0.886 0.557 CB 1.464 71 residues pruned to eliminate duplicates Z: 6 2.558 1.718 0.024 0.656 0.800 0.600 CB 0.704 Z: 19 33.282 2.045 1.203 0.911 0.889 0.333 CA 1.388 19 residues pruned to eliminate duplicates Z: 6 6.935 1.697 0.667 0.781 0.800 0.800 CA 1.070 Z: 6 7.035 1.837 0.568 0.619 0.800 0.800 CB 1.221 Z: 8 13.015 2.121 0.813 0.502 0.857 0.857 CB 1.489 8 residues pruned to eliminate duplicates Z: 10 25.379 2.252 0.693 0.924 1.000 0.778 CA 1.559 9 residues pruned to eliminate duplicates Z: 45 24.156 2.139 0.708 0.409 0.773 0.545 CB 1.418 45 residues pruned to eliminate duplicates Z: 6 12.775 2.030 0.782 0.487 1.000 0.800 CA 1.599 6 residues pruned to eliminate duplicates Z: 17 20.405 1.984 0.864 0.497 0.938 0.625 CA 1.475 18 residues pruned to eliminate duplicates Z: 19 28.104 2.035 0.639 0.954 1.000 0.944 CA 1.365 19 residues pruned to eliminate duplicates Z: 28 21.942 2.284 0.500 0.382 0.889 0.593 CB 1.572 28 residues pruned to eliminate duplicates Z: 7 9.917 1.828 0.725 0.525 0.833 0.500 CA 1.504 6 residues pruned to eliminate duplicates Z: 12 14.628 2.003 0.616 0.491 0.909 0.727 CB 1.513 12 residues pruned to eliminate duplicates Z: 15 29.560 2.171 0.935 0.914 1.000 0.714 CB 1.331 15 residues pruned to eliminate duplicates Z: 19 28.356 2.089 0.751 0.930 1.000 0.833 CA 1.278 19 residues pruned to eliminate duplicates Z: 27 18.111 2.173 0.611 0.287 0.808 0.615 CB 1.596 27 residues pruned to eliminate duplicates Z: 30 27.005 2.178 0.628 0.467 0.966 0.655 CB 1.515 30 residues pruned to eliminate duplicates Z: 15 13.112 1.697 0.814 0.865 0.929 0.357 CB 0.898 15 residues pruned to eliminate duplicates Z: 20 19.839 2.220 0.783 0.363 0.842 0.632 CB 1.581 20 residues pruned to eliminate duplicates Z: 7 11.364 1.934 0.609 0.703 0.833 0.833 CB 1.488 8 residues pruned to eliminate duplicates Z: 33 27.573 2.220 0.551 0.383 0.969 0.625 CB 1.656 33 residues pruned to eliminate duplicates Z: 13 12.853 2.081 0.435 0.877 1.000 0.833 CB 0.902 13 residues pruned to eliminate duplicates Z: 27 27.228 2.230 0.941 0.450 0.923 0.654 CB 1.406 27 residues pruned to eliminate duplicates Z: 15 18.913 2.288 0.698 0.421 0.929 0.571 CB 1.521 15 residues pruned to eliminate duplicates Z: 31 31.156 1.951 0.743 0.878 1.000 0.767 CB 1.214 31 residues pruned to eliminate duplicates Z: 19 18.499 1.979 0.210 0.928 1.000 0.889 CA 1.275 19 residues pruned to eliminate duplicates Z: 40 23.830 2.162 0.507 0.407 0.897 0.487 CB 1.438 40 residues pruned to eliminate duplicates Z: 79 42.388 2.275 0.699 0.371 0.910 0.590 CB 1.566 77 residues pruned to eliminate duplicates Z: 7 9.286 1.986 0.458 0.593 0.833 0.667 CB 1.438 6 residues pruned to eliminate duplicates Z: 19 30.040 2.053 0.774 0.938 1.000 0.778 CA 1.352 19 residues pruned to eliminate duplicates Z: 7 9.513 2.097 0.579 0.345 0.833 0.667 CA 1.666 7 residues pruned to eliminate duplicates Z: 6 7.774 1.802 0.035 0.828 1.000 0.800 CB 1.404 7 residues pruned to eliminate duplicates Z: 35 21.968 2.172 0.573 0.389 0.882 0.471 CB 1.405 35 residues pruned to eliminate duplicates Z: 33 30.398 2.211 0.684 0.424 0.969 0.719 CB 1.613 33 residues pruned to eliminate duplicates Z: 15 27.935 2.270 1.121 0.480 0.929 0.786 CA 1.704 15 residues pruned to eliminate duplicates Z: 16 10.292 1.767 0.641 0.752 0.933 0.533 CB 0.784 16 residues pruned to eliminate duplicates Z: 25 18.130 2.032 0.643 0.372 1.000 0.583 CB 1.271 25 residues pruned to eliminate duplicates Z: 46 36.953 2.242 0.787 0.438 0.933 0.578 CB 1.570 46 residues pruned to eliminate duplicates Z: 21 20.207 1.930 0.328 0.871 1.000 0.800 CA 1.286 21 residues pruned to eliminate duplicates Z: 20 28.017 2.005 0.796 0.902 1.000 0.895 CA 1.273 20 residues pruned to eliminate duplicates Z: 33 24.645 2.122 0.675 0.428 0.906 0.656 CB 1.457 33 residues pruned to eliminate duplicates Z: 9 6.138 1.600 0.210 0.513 1.000 0.500 CB 1.106 Z: 7 15.128 1.943 0.796 0.822 1.000 0.833 CA 1.338 7 residues pruned to eliminate duplicates Z: 13 15.079 2.169 0.213 0.896 0.917 0.750 CB 1.293 13 residues pruned to eliminate duplicates Z: 7 10.063 1.907 0.443 0.784 1.000 0.833 CA 1.163 7 residues pruned to eliminate duplicates Z: 13 16.727 2.050 0.709 0.458 1.000 0.583 CB 1.439 13 residues pruned to eliminate duplicates Z: 39 24.947 2.128 0.642 0.422 0.868 0.447 CB 1.446 39 residues pruned to eliminate duplicates Z: 31 19.623 2.272 0.595 0.384 0.767 0.633 CB 1.458 31 residues pruned to eliminate duplicates Z: 20 25.818 2.240 0.898 0.721 0.895 0.526 CB 1.275 20 residues pruned to eliminate duplicates Z: 20 36.315 2.011 1.182 0.938 1.000 0.526 CA 1.321 20 residues pruned to eliminate duplicates Z: 22 16.764 2.194 0.468 0.295 0.905 0.619 CB 1.578 22 residues pruned to eliminate duplicates Z: 11 3.817 1.592 0.315 0.164 0.700 0.400 CB 1.241 Z: 13 17.472 2.122 0.547 0.901 1.000 0.917 CB 1.097 13 residues pruned to eliminate duplicates Z: 50 30.630 2.228 0.635 0.386 0.939 0.633 CB 1.445 50 residues pruned to eliminate duplicates Z: 18 26.927 2.068 0.781 0.932 0.941 0.647 CA 1.316 18 residues pruned to eliminate duplicates Z: 18 21.674 2.178 0.835 0.395 0.882 0.588 CB 1.666 18 residues pruned to eliminate duplicates Z: 6 3.650 1.610 0.198 0.457 1.000 0.600 CB 0.884 Z: 36 29.654 2.212 0.864 0.392 0.886 0.686 CB 1.538 36 residues pruned to eliminate duplicates Z: 12 14.539 1.980 0.612 0.910 1.000 0.545 CB 0.974 12 residues pruned to eliminate duplicates Z: 7 8.552 1.772 0.847 0.624 0.833 0.833 CB 1.139 6 residues pruned to eliminate duplicates Z: 13 15.414 2.065 0.567 0.528 0.917 0.667 CB 1.459 13 residues pruned to eliminate duplicates Z: 24 11.983 1.974 0.404 0.255 0.870 0.522 CB 1.373 24 residues pruned to eliminate duplicates Z: 14 17.345 2.167 0.649 0.494 0.846 0.538 CB 1.601 15 residues pruned to eliminate duplicates Z: 16 17.659 1.972 0.361 0.863 1.000 0.867 CA 1.246 16 residues pruned to eliminate duplicates Z: 26 24.283 2.008 0.843 0.655 0.920 0.760 CB 1.235 26 residues pruned to eliminate duplicates Z: 24 15.891 2.147 0.420 0.283 0.826 0.652 CB 1.679 24 residues pruned to eliminate duplicates Z: 7 13.111 1.923 0.810 0.629 1.000 0.667 CB 1.362 7 residues pruned to eliminate duplicates Z: 14 14.624 1.955 0.553 0.831 1.000 0.769 CB 1.004 14 residues pruned to eliminate duplicates Z: 6 6.677 1.773 0.340 0.476 1.000 0.800 CB 1.288 Z: 17 14.692 2.015 0.836 0.426 0.812 0.500 CB 1.320 17 residues pruned to eliminate duplicates Z: 27 18.909 2.238 0.381 0.430 0.885 0.692 CB 1.459 27 residues pruned to eliminate duplicates Z: 6 2.638 1.694 0.403 0.745 1.000 1.000 CB 0.399 Z: 8 5.036 1.441 0.530 0.694 0.714 0.571 CA 1.012 8 residues pruned to eliminate duplicates Z: 24 15.901 1.872 0.537 0.655 0.826 0.652 CB 1.207 24 residues pruned to eliminate duplicates Z: 7 2.990 1.673 0.173 0.378 0.833 0.500 CB 0.851 6 residues pruned to eliminate duplicates Z: 15 39.369 2.230 1.308 0.944 1.000 0.429 CB 1.416 15 residues pruned to eliminate duplicates Z: 17 22.944 2.258 0.863 0.470 0.875 0.688 CB 1.607 17 residues pruned to eliminate duplicates Z: 6 2.733 1.500 0.305 0.552 0.800 0.600 CB 0.742 Z: 13 17.305 2.047 0.726 0.572 1.000 0.833 CA 1.319 13 residues pruned to eliminate duplicates Z: 13 16.502 2.116 0.489 0.554 1.000 0.667 CB 1.435 13 residues pruned to eliminate duplicates Z: 21 19.360 2.197 0.698 0.372 0.850 0.600 CB 1.567 21 residues pruned to eliminate duplicates Z: 11 16.881 1.966 0.931 0.585 0.900 0.700 CB 1.440 11 residues pruned to eliminate duplicates Z: 31 19.485 2.051 0.696 0.336 0.900 0.600 CB 1.359 31 residues pruned to eliminate duplicates Z: 13 17.643 2.125 0.520 0.905 1.000 0.833 CB 1.122 13 residues pruned to eliminate duplicates Z: 6 3.733 1.293 0.332 0.724 1.000 1.000 CA 0.792 Z: 20 18.764 1.981 0.321 0.927 1.000 0.895 CA 1.152 20 residues pruned to eliminate duplicates Z: 12 16.320 2.159 0.542 0.910 1.000 0.818 CB 1.048 12 residues pruned to eliminate duplicates Z: 24 19.111 2.162 0.489 0.413 0.957 0.652 CB 1.416 24 residues pruned to eliminate duplicates Z: 6 4.620 1.711 0.690 0.734 1.000 0.600 CB 0.579 Z: 37 26.311 2.111 0.595 0.399 1.000 0.611 CB 1.449 37 residues pruned to eliminate duplicates Z: 8 5.581 1.805 0.545 0.407 0.857 0.571 CB 0.973 8 residues pruned to eliminate duplicates Z: 26 18.243 2.149 0.695 0.311 0.880 0.480 CB 1.403 26 residues pruned to eliminate duplicates Z: 47 27.947 2.274 0.752 0.360 0.848 0.609 CB 1.419 51 residues pruned to eliminate duplicates Z: 65 29.761 2.056 0.661 0.458 0.859 0.594 CB 1.322 72 residues pruned to eliminate duplicates Z: 12 22.940 2.217 0.717 0.481 1.000 0.636 CA 1.851 12 residues pruned to eliminate duplicates Z: 19 13.465 2.066 0.554 0.395 0.889 0.500 CB 1.242 19 residues pruned to eliminate duplicates Z: 16 39.330 2.297 1.023 0.940 1.000 0.533 CB 1.518 16 residues pruned to eliminate duplicates Z: 23 12.906 1.976 0.676 0.324 0.818 0.545 CB 1.232 18 residues pruned to eliminate duplicates Z: 12 10.892 1.884 0.617 0.395 0.909 0.545 CB 1.325 12 residues pruned to eliminate duplicates Z: 51 33.197 2.242 0.675 0.433 0.860 0.600 CB 1.557 51 residues pruned to eliminate duplicates Z: 14 12.058 1.944 0.425 0.432 1.000 0.615 CB 1.295 13 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 14 15.154 2.101 0.188 0.893 1.000 0.692 CB 1.209 14 residues pruned to eliminate duplicates Z: 30 31.800 2.164 0.834 0.637 0.931 0.690 CB 1.405 30 residues pruned to eliminate duplicates Z: 21 27.542 2.242 0.853 0.672 0.950 0.600 CB 1.331 21 residues pruned to eliminate duplicates Z: 28 32.015 2.216 0.884 0.639 0.926 0.630 CB 1.399 28 residues pruned to eliminate duplicates Z: 28 33.213 2.230 0.936 0.633 0.926 0.630 CB 1.411 30 residues pruned to eliminate duplicates Z: 12 22.220 2.259 0.939 0.886 0.909 0.818 CB 1.214 12 residues pruned to eliminate duplicates Z: 22 25.831 2.193 0.749 0.648 0.952 0.571 CB 1.344 22 residues pruned to eliminate duplicates Z: 28 28.463 2.222 0.779 0.618 0.889 0.593 CB 1.394 28 residues pruned to eliminate duplicates Z: 27 30.621 2.242 0.864 0.611 0.923 0.538 CB 1.400 27 residues pruned to eliminate duplicates Z: 28 30.205 2.212 0.922 0.643 0.852 0.630 CB 1.405 28 residues pruned to eliminate duplicates Z: 28 29.701 2.218 0.773 0.641 0.926 0.741 CB 1.376 28 residues pruned to eliminate duplicates Z: 28 36.204 2.232 0.982 0.651 0.963 0.593 CB 1.422 28 residues pruned to eliminate duplicates Z: 75 45.658 2.235 0.753 0.486 0.905 0.568 CB 1.517 75 residues pruned to eliminate duplicates Z: 78 43.528 2.198 0.747 0.481 0.909 0.597 CB 1.449 78 residues pruned to eliminate duplicates Z: 28 32.022 2.209 0.786 0.679 0.963 0.556 CB 1.376 28 residues pruned to eliminate duplicates Z: 30 29.552 2.148 0.800 0.651 0.897 0.586 CB 1.374 29 residues pruned to eliminate duplicates Z: 6 6.798 1.773 0.947 0.343 1.000 0.800 CA 1.044 6 residues pruned to eliminate duplicates Z: 28 32.368 2.232 0.837 0.634 0.963 0.593 CB 1.391 28 residues pruned to eliminate duplicates Z: 17 23.208 2.147 1.187 0.508 0.875 0.562 CB 1.401 17 residues pruned to eliminate duplicates Z: 28 29.269 2.236 0.861 0.636 0.852 0.481 CB 1.399 28 residues pruned to eliminate duplicates Z: 28 31.957 2.217 0.885 0.650 0.889 0.556 CB 1.439 28 residues pruned to eliminate duplicates Z: 16 21.430 2.216 0.841 0.537 0.867 0.733 CB 1.509 16 residues pruned to eliminate duplicates Z: 28 34.003 2.210 0.951 0.668 0.926 0.556 CB 1.404 28 residues pruned to eliminate duplicates Z: 16 24.592 2.188 0.983 0.532 0.933 0.733 CB 1.520 16 residues pruned to eliminate duplicates Z: 53 33.497 2.233 0.688 0.389 0.885 0.596 CB 1.567 53 residues pruned to eliminate duplicates Z: 40 27.100 2.187 0.681 0.362 0.897 0.692 CB 1.525 40 residues pruned to eliminate duplicates Z: 54 34.352 2.189 0.667 0.399 0.925 0.566 CB 1.556 54 residues pruned to eliminate duplicates Z: 60 36.056 2.246 0.649 0.411 0.898 0.610 CB 1.549 60 residues pruned to eliminate duplicates Z: 45 28.753 2.210 0.739 0.364 0.886 0.614 CB 1.473 45 residues pruned to eliminate duplicates Z: 61 32.447 2.234 0.542 0.373 0.917 0.650 CB 1.519 61 residues pruned to eliminate duplicates Z: 40 25.128 2.132 0.664 0.409 0.872 0.590 CB 1.430 40 residues pruned to eliminate duplicates Z: 47 31.869 2.273 0.650 0.370 0.913 0.587 CB 1.576 47 residues pruned to eliminate duplicates Z: 56 35.313 2.279 0.631 0.375 0.927 0.564 CB 1.579 56 residues pruned to eliminate duplicates Z: 35 27.858 2.201 0.700 0.347 0.971 0.559 CB 1.553 35 residues pruned to eliminate duplicates Z: 48 27.303 2.176 0.629 0.380 0.872 0.681 CB 1.464 48 residues pruned to eliminate duplicates Z: 64 44.368 2.201 0.727 0.545 0.937 0.667 CB 1.503 64 residues pruned to eliminate duplicates Z: 21 19.508 2.198 0.596 0.321 0.950 0.650 CB 1.594 21 residues pruned to eliminate duplicates Z: 44 27.750 2.120 0.660 0.377 0.907 0.512 CB 1.512 44 residues pruned to eliminate duplicates Z: 72 41.638 2.229 0.786 0.429 0.887 0.606 CB 1.507 72 residues pruned to eliminate duplicates Z: 48 36.304 2.257 0.723 0.427 0.936 0.617 CB 1.568 48 residues pruned to eliminate duplicates Z: 48 37.054 2.255 0.749 0.400 0.936 0.596 CB 1.626 48 residues pruned to eliminate duplicates Z: 23 29.436 2.291 0.851 0.472 0.955 0.773 CB 1.596 23 residues pruned to eliminate duplicates Z: 63 43.657 2.290 0.761 0.416 0.935 0.645 CB 1.605 63 residues pruned to eliminate duplicates Z: 34 29.382 2.222 0.750 0.415 0.909 0.636 CB 1.582 34 residues pruned to eliminate duplicates Z: 26 27.696 2.236 0.716 0.440 0.920 0.680 CB 1.668 26 residues pruned to eliminate duplicates Z: 37 25.903 2.213 0.594 0.381 0.917 0.583 CB 1.517 37 residues pruned to eliminate duplicates Z: 53 32.807 2.220 0.632 0.375 0.923 0.577 CB 1.554 53 residues pruned to eliminate duplicates Z: 53 30.813 2.176 0.628 0.390 0.904 0.558 CB 1.499 53 residues pruned to eliminate duplicates Z: 33 28.558 2.216 0.730 0.390 0.938 0.719 CB 1.579 33 residues pruned to eliminate duplicates Z: 34 29.581 2.228 0.638 0.424 0.970 0.545 CB 1.574 34 residues pruned to eliminate duplicates Z: 36 29.819 2.247 0.643 0.371 0.971 0.600 CB 1.613 36 residues pruned to eliminate duplicates Z: 61 35.277 2.229 0.709 0.376 0.867 0.633 CB 1.575 61 residues pruned to eliminate duplicates Z: 41 32.623 2.217 0.734 0.440 0.950 0.575 CB 1.503 41 residues pruned to eliminate duplicates Z: 33 29.020 2.266 0.736 0.391 0.906 0.594 CB 1.615 33 residues pruned to eliminate duplicates Z: 49 32.060 2.246 0.581 0.416 0.875 0.604 CB 1.625 49 residues pruned to eliminate duplicates Z: 34 29.547 2.237 0.710 0.382 0.970 0.636 CB 1.573 34 residues pruned to eliminate duplicates Z: 43 28.669 2.247 0.561 0.411 0.905 0.595 CB 1.529 43 residues pruned to eliminate duplicates Z: 52 30.729 2.188 0.590 0.389 0.902 0.588 CB 1.542 52 residues pruned to eliminate duplicates Z: 62 41.470 2.180 0.902 0.428 0.918 0.689 CB 1.503 62 residues pruned to eliminate duplicates Z: 69 34.684 2.239 0.565 0.355 0.897 0.559 CB 1.565 69 residues pruned to eliminate duplicates Z: 23 20.467 2.213 0.681 0.394 0.864 0.545 CB 1.520 23 residues pruned to eliminate duplicates Z: 48 35.168 2.297 0.642 0.422 0.936 0.574 CB 1.575 48 residues pruned to eliminate duplicates Z: 75 39.762 2.225 0.658 0.463 0.878 0.541 CB 1.481 75 residues pruned to eliminate duplicates Z: 80 42.578 2.272 0.682 0.374 0.899 0.608 CB 1.596 80 residues pruned to eliminate duplicates Z: 48 33.878 2.254 0.775 0.389 0.915 0.638 CB 1.519 48 residues pruned to eliminate duplicates Z: 51 31.443 2.243 0.566 0.380 0.940 0.520 CB 1.530 51 residues pruned to eliminate duplicates Z: 31 27.521 2.259 0.740 0.377 0.900 0.533 CB 1.620 31 residues pruned to eliminate duplicates Z: 47 33.654 2.285 0.658 0.379 0.935 0.543 CB 1.595 47 residues pruned to eliminate duplicates Z: 15 15.991 2.114 0.679 0.363 0.857 0.571 CA 1.627 15 residues pruned to eliminate duplicates Z: 49 31.404 2.224 0.616 0.376 0.917 0.583 CB 1.570 49 residues pruned to eliminate duplicates Z: 44 30.948 2.260 0.614 0.359 0.930 0.698 CB 1.620 44 residues pruned to eliminate duplicates Z: 43 33.131 2.270 0.784 0.360 0.905 0.714 CB 1.623 43 residues pruned to eliminate duplicates Z: 48 33.600 2.246 0.745 0.394 0.915 0.638 CB 1.530 48 residues pruned to eliminate duplicates Z: 38 31.007 2.218 0.790 0.387 0.892 0.595 CB 1.623 38 residues pruned to eliminate duplicates Z: 36 27.151 2.202 0.640 0.373 0.914 0.686 CB 1.593 36 residues pruned to eliminate duplicates Z: 34 22.923 2.248 0.524 0.324 0.909 0.667 CB 1.555 34 residues pruned to eliminate duplicates Z: 13 19.712 2.271 0.815 0.502 0.917 0.750 CA 1.504 13 residues pruned to eliminate duplicates Z: 11 16.465 2.353 0.604 0.500 0.900 0.700 CA 1.534 11 residues pruned to eliminate duplicates Z: 14 13.790 2.160 0.736 0.422 0.769 0.692 CA 1.438 14 residues pruned to eliminate duplicates Z: 14 15.779 2.212 0.685 0.342 0.923 0.538 CB 1.511 14 residues pruned to eliminate duplicates Z: 36 27.875 2.256 0.623 0.351 0.914 0.657 CB 1.654 36 residues pruned to eliminate duplicates Z: 9 5.539 2.021 0.565 0.175 0.625 0.375 C 1.468 9 residues pruned to eliminate duplicates Z: 34 26.146 2.288 0.718 0.323 0.848 0.667 CB 1.658 34 residues pruned to eliminate duplicates Z: 21 27.435 2.292 0.819 0.441 0.950 0.550 CB 1.646 21 residues pruned to eliminate duplicates Z: 27 21.198 2.240 0.631 0.301 0.846 0.654 CB 1.679 27 residues pruned to eliminate duplicates Z: 23 20.212 2.233 0.713 0.310 0.864 0.591 CB 1.610 23 residues pruned to eliminate duplicates Z: 24 19.533 2.200 0.608 0.315 0.870 0.609 CB 1.625 24 residues pruned to eliminate duplicates Z: 79 41.015 2.264 0.722 0.370 0.910 0.603 CB 1.504 79 residues pruned to eliminate duplicates Z: 58 36.485 2.253 0.805 0.359 0.860 0.649 CB 1.609 58 residues pruned to eliminate duplicates Z: 21 17.186 2.102 0.790 0.349 0.850 0.600 CB 1.414 21 residues pruned to eliminate duplicates Z: 35 22.852 2.209 0.630 0.319 0.853 0.529 CB 1.559 35 residues pruned to eliminate duplicates Z: 21 23.304 2.264 0.838 0.406 0.850 0.550 CB 1.626 21 residues pruned to eliminate duplicates Z: 15 14.485 2.198 0.616 0.251 0.857 0.643 CA 1.693 21 residues pruned to eliminate duplicates Z: 14 15.033 2.254 0.521 0.271 0.923 0.692 CA 1.709 14 residues pruned to eliminate duplicates Z: 36 30.422 2.245 0.742 0.379 0.886 0.657 CB 1.690 36 residues pruned to eliminate duplicates Z: 15 16.105 2.189 0.671 0.350 0.857 0.714 CA 1.616 15 residues pruned to eliminate duplicates Z: 35 31.837 2.278 0.788 0.370 0.912 0.706 CA 1.690 34 residues pruned to eliminate duplicates Z: 6 2.408 1.500 0.699 0.179 0.600 0.400 CA 1.037 6 residues pruned to eliminate duplicates Z: 36 23.882 2.168 0.651 0.341 0.857 0.543 CB 1.565 36 residues pruned to eliminate duplicates Z: 23 17.382 2.212 0.502 0.319 0.818 0.682 CB 1.665 23 residues pruned to eliminate duplicates Z: 36 26.957 2.256 0.821 0.347 0.800 0.657 CB 1.636 36 residues pruned to eliminate duplicates Z: 22 13.988 2.065 0.681 0.300 0.714 0.619 CB 1.539 23 residues pruned to eliminate duplicates Z: 6 2.796 1.530 0.280 0.166 0.800 0.400 CA 1.198 6 residues pruned to eliminate duplicates Z: 41 28.367 2.214 0.717 0.401 0.900 0.525 CB 1.455 41 residues pruned to eliminate duplicates Z: 48 34.921 2.276 0.753 0.423 0.872 0.638 CB 1.585 48 residues pruned to eliminate duplicates Z: 40 25.476 2.178 0.609 0.436 0.923 0.538 CB 1.347 40 residues pruned to eliminate duplicates Z: 21 19.089 2.196 0.686 0.407 0.800 0.650 CB 1.588 21 residues pruned to eliminate duplicates Z: 36 28.455 2.239 0.654 0.435 0.943 0.571 CB 1.473 36 residues pruned to eliminate duplicates Z: 44 26.466 2.171 0.658 0.414 0.860 0.581 CB 1.425 44 residues pruned to eliminate duplicates Z: 51 27.241 2.187 0.568 0.393 0.880 0.540 CB 1.430 51 residues pruned to eliminate duplicates Z: 41 28.233 2.223 0.678 0.404 0.925 0.600 CB 1.431 41 residues pruned to eliminate duplicates Z: 24 23.360 2.277 0.601 0.414 0.957 0.609 CB 1.528 24 residues pruned to eliminate duplicates Z: 40 29.787 2.225 0.744 0.391 0.923 0.590 CB 1.494 40 residues pruned to eliminate duplicates Z: 27 22.522 2.220 0.564 0.368 0.962 0.538 CB 1.524 27 residues pruned to eliminate duplicates Z: 35 27.195 2.230 0.733 0.405 0.941 0.647 CB 1.416 35 residues pruned to eliminate duplicates Z: 35 22.665 2.165 0.650 0.385 0.853 0.647 CB 1.442 35 residues pruned to eliminate duplicates Z: 28 29.491 2.320 0.721 0.434 0.963 0.667 CB 1.581 28 residues pruned to eliminate duplicates Z: 40 27.312 2.196 0.663 0.423 0.949 0.538 CB 1.368 40 residues pruned to eliminate duplicates Z: 60 32.426 2.275 0.652 0.373 0.898 0.661 CB 1.433 63 residues pruned to eliminate duplicates Z: 6 5.592 2.089 0.154 0.331 1.000 0.200 CA 1.248 6 residues pruned to eliminate duplicates Z: 38 27.336 2.150 0.724 0.401 0.919 0.514 CB 1.465 38 residues pruned to eliminate duplicates Z: 64 34.959 2.138 0.788 0.463 0.857 0.540 CB 1.395 64 residues pruned to eliminate duplicates Z: 30 20.335 2.128 0.561 0.335 0.931 0.517 CB 1.463 30 residues pruned to eliminate duplicates Z: 39 24.417 2.148 0.767 0.389 0.868 0.500 CB 1.352 39 residues pruned to eliminate duplicates Z: 23 19.518 2.142 0.767 0.378 0.864 0.545 CB 1.451 23 residues pruned to eliminate duplicates Z: 20 15.317 2.015 0.798 0.342 0.895 0.526 CB 1.287 20 residues pruned to eliminate duplicates Z: 15 9.367 2.126 0.661 0.262 0.857 0.500 CB 1.085 15 residues pruned to eliminate duplicates Z: 33 17.436 2.117 0.616 0.271 0.812 0.406 CB 1.439 33 residues pruned to eliminate duplicates Z: 19 13.543 2.111 0.840 0.323 0.778 0.556 CB 1.285 19 residues pruned to eliminate duplicates Z: 19 15.977 2.168 0.872 0.324 0.833 0.611 CB 1.352 19 residues pruned to eliminate duplicates Z: 41 26.687 2.161 0.849 0.358 0.875 0.600 CB 1.407 41 residues pruned to eliminate duplicates Z: 19 18.751 2.083 0.955 0.351 0.889 0.556 CB 1.434 19 residues pruned to eliminate duplicates Z: 20 21.376 2.242 1.056 0.367 0.842 0.632 CB 1.458 20 residues pruned to eliminate duplicates Z: 8 11.146 2.068 0.698 0.500 0.857 0.571 CB 1.400 8 residues pruned to eliminate duplicates Z: 22 16.425 2.090 0.677 0.352 0.857 0.619 CB 1.400 22 residues pruned to eliminate duplicates Z: 53 26.567 2.230 0.667 0.327 0.865 0.519 CB 1.385 53 residues pruned to eliminate duplicates Z: 51 35.521 2.196 0.848 0.382 0.940 0.580 CB 1.493 51 residues pruned to eliminate duplicates Z: 28 18.733 2.082 0.701 0.364 0.852 0.630 CB 1.383 28 residues pruned to eliminate duplicates Z: 24 17.220 1.971 0.631 0.351 0.913 0.609 CB 1.438 24 residues pruned to eliminate duplicates Z: 13 12.891 2.046 0.700 0.397 0.750 0.500 CA 1.591 13 residues pruned to eliminate duplicates Z: 13 13.974 2.155 0.595 0.319 0.917 0.583 CB 1.562 13 residues pruned to eliminate duplicates Z: 12 20.648 2.265 0.903 0.414 0.909 0.636 CA 1.739 12 residues pruned to eliminate duplicates Z: 13 19.275 2.201 0.750 0.411 1.000 0.583 CA 1.586 13 residues pruned to eliminate duplicates Z: 28 26.316 2.206 0.834 0.355 0.963 0.556 CB 1.521 28 residues pruned to eliminate duplicates Z: 13 15.567 2.125 0.669 0.348 1.000 0.583 CB 1.495 13 residues pruned to eliminate duplicates Z: 38 25.116 2.223 0.736 0.402 0.838 0.568 CB 1.416 38 residues pruned to eliminate duplicates Z: 36 24.816 2.295 0.706 0.339 0.857 0.543 CB 1.491 35 residues pruned to eliminate duplicates Z: 6 2.403 1.662 0.311 0.303 1.000 0.600 CB 0.614 6 residues pruned to eliminate duplicates Z: 35 23.278 2.316 0.572 0.353 0.853 0.500 CB 1.508 35 residues pruned to eliminate duplicates Z: 37 24.730 2.257 0.670 0.327 0.861 0.556 CB 1.536 37 residues pruned to eliminate duplicates Z: 37 18.673 2.175 0.636 0.298 0.750 0.417 CB 1.460 29 residues pruned to eliminate duplicates Z: 7 4.993 1.903 0.113 0.545 1.000 0.667 CA 0.921 7 residues pruned to eliminate duplicates Z: 24 18.264 2.290 0.734 0.309 0.870 0.522 CB 1.363 24 residues pruned to eliminate duplicates Z: 26 17.350 2.240 0.665 0.333 0.840 0.480 CB 1.330 26 residues pruned to eliminate duplicates Z: 24 21.480 2.273 0.673 0.342 0.913 0.652 CB 1.531 24 residues pruned to eliminate duplicates Z: 44 23.248 2.193 0.642 0.315 0.837 0.605 CB 1.443 44 residues pruned to eliminate duplicates Z: 16 18.877 2.391 0.627 0.348 0.933 0.667 CB 1.583 16 residues pruned to eliminate duplicates Z: 24 20.445 2.324 0.716 0.324 0.826 0.652 CB 1.571 24 residues pruned to eliminate duplicates Z: 24 19.937 2.357 0.755 0.344 0.826 0.565 CB 1.442 24 residues pruned to eliminate duplicates Z: 15 19.487 2.399 0.745 0.357 0.929 0.643 CB 1.563 15 residues pruned to eliminate duplicates Z: 36 28.002 2.291 0.700 0.385 0.886 0.657 CB 1.550 36 residues pruned to eliminate duplicates Z: 12 19.300 2.258 0.812 0.428 1.000 0.909 CB 1.532 Z: 16 35.411 2.302 0.757 0.939 1.000 0.667 CB 1.571 16 residues pruned to eliminate duplicates Z: 15 34.799 2.226 1.021 0.861 0.929 0.786 CB 1.636 15 residues pruned to eliminate duplicates Z: 15 35.815 2.322 0.954 0.876 0.929 0.786 CB 1.651 15 residues pruned to eliminate duplicates Z: 15 38.222 2.329 0.955 0.868 1.000 0.857 CB 1.640 16 residues pruned to eliminate duplicates Z: 15 29.754 2.223 0.911 0.926 1.000 0.643 CB 1.312 15 residues pruned to eliminate duplicates Z: 16 35.368 2.245 1.036 0.863 0.933 0.733 CB 1.570 16 residues pruned to eliminate duplicates Z: 15 39.061 2.318 1.020 0.876 1.000 0.786 CB 1.620 15 residues pruned to eliminate duplicates Z: 15 37.686 2.327 0.947 0.870 1.000 0.643 CB 1.623 15 residues pruned to eliminate duplicates Z: 19 28.663 2.122 0.977 0.727 0.944 0.611 CB 1.391 19 residues pruned to eliminate duplicates Z: 14 40.795 2.344 1.076 0.925 1.000 0.692 CB 1.633 14 residues pruned to eliminate duplicates Z: 14 41.307 2.386 1.142 0.935 1.000 0.385 CB 1.562 14 residues pruned to eliminate duplicates Z: 16 36.927 2.243 1.060 0.877 0.933 0.667 CB 1.605 16 residues pruned to eliminate duplicates Z: 16 38.785 2.315 0.915 0.929 1.000 0.667 CB 1.580 16 residues pruned to eliminate duplicates 245 residues left after pruning, divided into chains as follows: A: 115 B: 106 C: 9 D: 15 CC for partial structure against native data = 38.99 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 4 used as input for final density modification = 0.300, Contrast = 0.472, Connect. = 0.717 for dens.mod. cycle 1 = 0.300, Contrast = 0.542, Connect. = 0.745 for dens.mod. cycle 2 = 0.300, Contrast = 0.658, Connect. = 0.777 for dens.mod. cycle 3 = 0.300, Contrast = 0.669, Connect. = 0.779 for dens.mod. cycle 4 = 0.300, Contrast = 0.686, Connect. = 0.781 for dens.mod. cycle 5 = 0.300, Contrast = 0.693, Connect. = 0.783 for dens.mod. cycle 6 = 0.300, Contrast = 0.702, Connect. = 0.785 for dens.mod. cycle 7 = 0.300, Contrast = 0.706, Connect. = 0.787 for dens.mod. cycle 8 = 0.300, Contrast = 0.712, Connect. = 0.787 for dens.mod. cycle 9 = 0.300, Contrast = 0.714, Connect. = 0.788 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 3.98 - 3.13 - 2.72 - 2.47 - 2.29 - 2.15 - 2.04 - 1.95 - 1.87 - 1.81 0.656 0.721 0.679 0.717 0.718 0.694 0.631 0.589 0.594 0.567 0.781 0.855 0.819 0.847 0.846 0.807 0.739 0.683 0.696 0.663 N 3133 3159 3188 3081 3121 3199 3154 3126 3310 2861 Estimated mean FOM = 0.657 Pseudo-free CC = 68.12 % Best trace (cycle 4 with CC 38.99%) was saved as ./2gnr-1.8-parrot-hancs/2gnr-1.8-parrot-hancs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.4 - Setup, data input and phasing 4.4 - FFTs and peak-searches 6.5 - Sphere of influence 0.3 - Rest of density modification 0.0 - Alpha-helix search 586.3 - Tripeptide search 5767.1 - Chain tracing 0.0 - NCS analysis 18.9 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 16:43:17 Total time: 6384.11 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 106.92 Used memory is bytes: 24022608