null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 16:23:03 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: ./2ooc-1.6-parrot-hancs/2ooc-1.6-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./2ooc-1.6-parrot-hancs/2ooc-1.6-parrot-hancs.ins Phases from ./2ooc-1.6-parrot-hancs/2ooc-1.6-parrot-hancs.phi Native data from ./2ooc-1.6-parrot-hancs/2ooc-1.6-parrot-hancs.hkl Listing output to ./2ooc-1.6-parrot-hancs/2ooc-1.6-parrot-hancs.lst Phases output to ./2ooc-1.6-parrot-hancs/2ooc-1.6-parrot-hancs.phs Poly-Ala trace output to ./2ooc-1.6-parrot-hancs/2ooc-1.6-parrot-hancs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 32 2 1 Allowed origin shift code: 10 37256 Reflections read from file ./2ooc-1.6-parrot-hancs/2ooc-1.6-parrot-hancs.phi 37256 Reflections read from file ./2ooc-1.6-parrot-hancs/2ooc-1.6-parrot-hancs.hkl 37256 Unique data, highest resolution = 1.570 Angstroms Anisotropic scaling: intensities multiplied by 0.000019h^2 +0.000019k^2 +0.000002l^2 +0.000000kl +0.000000hl +0.000019hk 20 Reflections with d > 1.770 and 0 in range 1.770 > d > 1.570 added Density sharpening factor set to 1.39 Fourier grid = 128 x 128 x 38 0.000 <= z <= 0.167 92 Point spherical net set up with radius 2.42A 40 Extra Fourier layers will be generated <|E^2-1|> = 0.644 ** -f missing ?? ** = 0.300, Contrast = 0.410, Connect. = 0.728 for dens.mod. cycle 1 = 0.300, Contrast = 0.566, Connect. = 0.762 for dens.mod. cycle 2 = 0.300, Contrast = 0.755, Connect. = 0.802 for dens.mod. cycle 3 = 0.300, Contrast = 0.805, Connect. = 0.812 for dens.mod. cycle 4 = 0.300, Contrast = 0.828, Connect. = 0.818 for dens.mod. cycle 5 = 0.300, Contrast = 0.841, Connect. = 0.821 for dens.mod. cycle 6 = 0.300, Contrast = 0.850, Connect. = 0.824 for dens.mod. cycle 7 = 0.300, Contrast = 0.856, Connect. = 0.825 for dens.mod. cycle 8 = 0.300, Contrast = 0.860, Connect. = 0.827 for dens.mod. cycle 9 = 0.300, Contrast = 0.863, Connect. = 0.827 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1091 peaks > 0.5 sigma used to seed fragment search Space for about 286 unique residues taking solvent into account 232 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 31 53.386 2.231 0.904 0.944 0.967 0.767 CB 1.643 B: 30 48.202 2.271 0.553 0.949 1.000 0.966 CB 1.751 C: 30 54.949 2.275 0.801 0.945 1.000 0.931 CB 1.723 30 residues pruned to eliminate duplicates D: 30 50.926 2.226 0.755 0.949 1.000 0.966 CB 1.671 30 residues pruned to eliminate duplicates E: 31 56.314 2.206 0.969 0.952 1.000 0.833 CB 1.630 31 residues pruned to eliminate duplicates F: 17 45.167 2.515 1.183 0.914 1.000 0.750 CB 1.455 G: 27 65.285 2.391 1.053 0.955 1.000 0.923 CB 1.793 30 residues pruned to eliminate duplicates H: 30 51.033 2.298 0.719 0.944 0.966 0.897 CB 1.720 30 residues pruned to eliminate duplicates I: 23 43.614 2.344 0.604 0.886 1.000 0.864 CB 1.785 J: 26 53.220 2.361 0.940 0.929 0.920 0.840 CB 1.767 26 residues pruned to eliminate duplicates K: 30 53.731 2.269 0.736 0.956 1.000 0.862 CB 1.739 30 residues pruned to eliminate duplicates L: 30 59.186 2.240 0.976 0.933 0.966 0.828 CB 1.795 30 residues pruned to eliminate duplicates M: 29 61.959 2.325 1.052 0.917 0.964 0.750 CB 1.797 29 residues pruned to eliminate duplicates N: 29 48.419 2.287 0.606 0.955 1.000 0.964 CB 1.712 29 residues pruned to eliminate duplicates O: 24 33.839 2.324 0.367 0.876 0.913 0.826 CB 1.768 24 residues pruned to eliminate duplicates P: 30 48.474 2.235 0.641 0.948 1.000 0.862 CB 1.694 30 residues pruned to eliminate duplicates Q: 29 50.629 2.326 0.635 0.951 1.000 0.964 CB 1.734 29 residues pruned to eliminate duplicates R: 17 41.455 2.497 1.001 0.886 1.000 0.938 CB 1.497 S: 28 50.324 2.317 0.596 0.965 1.000 0.963 CB 1.787 28 residues pruned to eliminate duplicates T: 23 37.135 2.340 0.395 0.903 0.955 0.818 CB 1.812 23 residues pruned to eliminate duplicates U: 28 56.088 2.318 0.768 0.961 1.000 0.852 CB 1.803 28 residues pruned to eliminate duplicates V: 30 41.348 2.251 0.416 0.963 1.000 1.000 CB 1.646 30 residues pruned to eliminate duplicates W: 23 49.065 2.445 0.702 0.922 0.955 0.818 CB 1.852 X: 23 45.982 2.446 0.731 0.911 0.909 0.773 CB 1.806 23 residues pruned to eliminate duplicates Y: 24 44.932 2.417 0.683 0.823 0.957 0.783 CB 1.821 23 residues pruned to eliminate duplicates Z: 24 39.897 2.362 0.696 0.876 0.913 0.783 CB 1.653 24 residues pruned to eliminate duplicates Z: 29 65.373 2.305 1.108 0.949 1.000 0.714 CB 1.754 28 residues pruned to eliminate duplicates Z: 19 38.860 2.328 1.253 0.867 0.944 0.667 CB 1.352 19 residues pruned to eliminate duplicates Z: 30 43.384 2.234 0.476 0.943 1.000 0.897 CB 1.693 30 residues pruned to eliminate duplicates Z: 25 41.891 2.297 0.765 0.860 0.958 0.875 CB 1.618 25 residues pruned to eliminate duplicates Z: 8 22.347 2.473 0.524 0.854 1.000 0.571 CB 1.656 8 residues pruned to eliminate duplicates Z: 18 37.425 2.434 0.823 0.887 1.000 0.824 CB 1.475 18 residues pruned to eliminate duplicates Z: 30 53.670 2.321 0.798 0.936 0.966 0.897 CB 1.722 30 residues pruned to eliminate duplicates Z: 17 33.002 2.472 0.602 0.896 1.000 1.000 CB 1.492 17 residues pruned to eliminate duplicates Z: 16 35.709 2.343 0.873 0.921 0.933 0.933 CB 1.585 16 residues pruned to eliminate duplicates Z: 30 56.827 2.239 0.917 0.933 1.000 0.897 CB 1.715 30 residues pruned to eliminate duplicates Z: 23 47.486 2.449 0.657 0.933 0.955 0.818 CB 1.824 23 residues pruned to eliminate duplicates Z: 23 46.488 2.404 0.691 0.893 0.955 0.727 CB 1.834 24 residues pruned to eliminate duplicates Z: 14 43.592 2.275 1.328 0.911 1.000 0.769 CB 1.619 Z: 30 51.373 2.241 0.750 0.950 1.000 0.862 CB 1.678 30 residues pruned to eliminate duplicates Z: 25 34.734 2.328 0.527 0.898 0.875 0.750 CB 1.630 25 residues pruned to eliminate duplicates Z: 23 39.282 2.410 0.789 0.904 0.818 0.773 CB 1.691 23 residues pruned to eliminate duplicates Z: 31 55.525 2.254 0.968 0.944 0.967 0.833 CB 1.637 31 residues pruned to eliminate duplicates Z: 13 29.603 2.217 0.674 0.928 1.000 1.000 CB 1.612 Z: 19 31.451 2.327 0.721 0.905 1.000 0.889 CB 1.318 19 residues pruned to eliminate duplicates Z: 29 58.726 2.306 0.858 0.960 1.000 0.964 CB 1.774 29 residues pruned to eliminate duplicates Z: 17 37.639 2.489 0.961 0.908 0.938 0.875 CB 1.461 17 residues pruned to eliminate duplicates Z: 24 49.972 2.396 0.953 0.877 0.913 0.652 CB 1.772 23 residues pruned to eliminate duplicates Z: 24 43.986 2.364 0.521 0.891 1.000 0.913 CB 1.834 23 residues pruned to eliminate duplicates Z: 20 41.475 2.232 1.291 0.900 1.000 0.895 CB 1.329 17 residues pruned to eliminate duplicates Z: 30 42.849 2.262 0.445 0.950 1.000 1.000 CB 1.679 30 residues pruned to eliminate duplicates Z: 24 35.754 2.289 0.333 0.886 1.000 0.870 CB 1.763 24 residues pruned to eliminate duplicates Z: 24 43.544 2.285 0.613 0.902 1.000 0.826 CB 1.758 24 residues pruned to eliminate duplicates Z: 15 47.780 2.235 1.404 0.913 1.000 0.786 CB 1.681 14 residues pruned to eliminate duplicates Z: 23 42.109 2.355 0.629 0.883 0.955 0.818 CB 1.773 23 residues pruned to eliminate duplicates Z: 19 39.935 2.385 1.151 0.900 0.944 0.889 CB 1.388 19 residues pruned to eliminate duplicates Z: 17 36.672 2.502 0.939 0.910 0.938 0.938 CB 1.429 17 residues pruned to eliminate duplicates Z: 29 59.139 2.320 1.016 0.957 0.964 0.714 CB 1.701 29 residues pruned to eliminate duplicates Z: 17 42.244 2.456 1.087 0.904 1.000 0.812 CB 1.467 17 residues pruned to eliminate duplicates Z: 19 33.413 2.304 0.907 0.881 0.944 0.889 CB 1.374 19 residues pruned to eliminate duplicates Z: 24 53.598 2.403 1.028 0.922 0.913 0.739 CB 1.766 24 residues pruned to eliminate duplicates Z: 29 65.671 2.280 1.154 0.932 1.000 0.750 CB 1.765 28 residues pruned to eliminate duplicates Z: 22 43.120 2.418 0.591 0.910 0.952 0.905 CB 1.821 22 residues pruned to eliminate duplicates Z: 17 45.947 2.504 1.230 0.889 1.000 0.812 CB 1.481 20 residues pruned to eliminate duplicates Z: 30 58.667 2.265 0.896 0.953 1.000 0.793 CB 1.746 30 residues pruned to eliminate duplicates Z: 15 36.244 2.161 1.386 0.867 0.929 0.714 CB 1.480 15 residues pruned to eliminate duplicates Z: 19 38.727 2.362 1.097 0.908 1.000 0.778 CB 1.309 19 residues pruned to eliminate duplicates Z: 18 37.182 2.463 0.798 0.879 1.000 0.941 CB 1.477 18 residues pruned to eliminate duplicates Z: 18 34.868 2.450 0.823 0.885 0.941 0.824 CB 1.453 18 residues pruned to eliminate duplicates Z: 18 43.463 2.484 1.149 0.877 1.000 0.824 CB 1.434 18 residues pruned to eliminate duplicates Z: 20 32.614 2.198 0.948 0.877 0.947 0.895 CB 1.339 20 residues pruned to eliminate duplicates Z: 23 41.925 2.399 0.551 0.887 0.955 0.818 CB 1.814 23 residues pruned to eliminate duplicates Z: 18 41.298 2.480 1.050 0.895 0.941 0.941 CB 1.501 18 residues pruned to eliminate duplicates Z: 15 38.446 2.177 1.214 0.917 1.000 0.786 CB 1.504 15 residues pruned to eliminate duplicates Z: 23 39.256 2.249 0.545 0.903 1.000 0.818 CB 1.718 23 residues pruned to eliminate duplicates Z: 16 43.080 2.511 1.196 0.913 1.000 0.867 CB 1.427 16 residues pruned to eliminate duplicates Z: 29 57.786 2.312 0.769 0.964 1.000 0.964 CB 1.824 29 residues pruned to eliminate duplicates Z: 22 28.311 2.269 0.550 0.843 0.810 0.714 CB 1.617 22 residues pruned to eliminate duplicates Z: 30 55.160 2.277 0.886 0.928 0.966 0.897 CB 1.729 30 residues pruned to eliminate duplicates Z: 22 56.149 2.425 0.962 0.924 1.000 0.619 CB 1.808 24 residues pruned to eliminate duplicates Z: 29 37.272 2.263 0.278 0.948 1.000 0.929 CB 1.681 29 residues pruned to eliminate duplicates Z: 31 53.502 2.204 0.795 0.956 1.000 0.833 CB 1.696 30 residues pruned to eliminate duplicates Z: 12 47.571 2.429 1.551 0.929 1.000 0.545 CB 1.620 12 residues pruned to eliminate duplicates Z: 14 47.986 2.336 1.517 0.910 1.000 0.692 CB 1.606 15 residues pruned to eliminate duplicates Z: 19 33.446 2.256 0.512 0.886 0.944 0.833 CB 1.766 19 residues pruned to eliminate duplicates Z: 14 33.692 2.132 0.806 0.912 1.000 0.846 CB 1.719 13 residues pruned to eliminate duplicates Z: 15 29.389 2.044 0.642 0.942 1.000 1.000 CB 1.622 15 residues pruned to eliminate duplicates Z: 19 35.388 2.301 1.010 0.882 0.944 0.833 CB 1.382 19 residues pruned to eliminate duplicates Z: 24 41.939 2.354 0.949 0.898 0.870 0.783 CB 1.567 24 residues pruned to eliminate duplicates Z: 25 49.470 2.346 0.896 0.890 0.917 0.667 CB 1.781 25 residues pruned to eliminate duplicates Z: 30 40.883 2.274 0.456 0.920 0.966 0.897 CB 1.673 30 residues pruned to eliminate duplicates Z: 31 49.414 2.228 0.718 0.922 1.000 0.767 CB 1.658 31 residues pruned to eliminate duplicates Z: 21 41.547 2.435 0.599 0.922 0.950 0.850 CB 1.765 21 residues pruned to eliminate duplicates Z: 24 42.273 2.345 0.650 0.876 0.913 0.826 CB 1.813 24 residues pruned to eliminate duplicates Z: 23 41.833 2.358 0.676 0.814 0.955 0.773 CB 1.798 23 residues pruned to eliminate duplicates Z: 24 36.880 2.205 0.633 0.875 0.870 0.826 CA 1.786 24 residues pruned to eliminate duplicates Z: 30 60.033 2.297 0.945 0.958 1.000 1.000 CB 1.712 30 residues pruned to eliminate duplicates Z: 14 43.954 2.176 1.466 0.939 1.000 0.923 CB 1.579 14 residues pruned to eliminate duplicates Z: 14 45.252 2.292 1.421 0.918 1.000 0.615 CB 1.595 14 residues pruned to eliminate duplicates Z: 21 54.884 2.376 1.105 0.952 1.000 0.750 CB 1.690 21 residues pruned to eliminate duplicates Z: 23 44.019 2.430 0.623 0.857 0.955 0.773 CB 1.836 23 residues pruned to eliminate duplicates Z: 22 37.650 2.351 0.476 0.911 0.952 0.810 CB 1.762 22 residues pruned to eliminate duplicates Z: 17 42.726 2.481 1.178 0.900 1.000 0.750 CB 1.412 17 residues pruned to eliminate duplicates Z: 26 24.509 2.029 1.073 0.509 0.880 0.440 CB 1.312 26 residues pruned to eliminate duplicates Z: 15 55.919 2.476 1.205 0.936 1.000 0.786 CB 1.906 15 residues pruned to eliminate duplicates Z: 13 44.421 2.430 1.309 0.930 1.000 1.000 CB 1.597 13 residues pruned to eliminate duplicates Z: 14 41.573 2.148 1.366 0.932 1.000 0.615 CB 1.584 14 residues pruned to eliminate duplicates Z: 14 35.865 2.135 1.168 0.925 1.000 0.846 CB 1.508 14 residues pruned to eliminate duplicates Z: 21 59.963 2.442 1.238 0.927 0.950 0.600 CB 1.810 22 residues pruned to eliminate duplicates Z: 15 32.924 2.167 0.924 0.921 1.000 1.000 CB 1.484 15 residues pruned to eliminate duplicates Z: 23 42.677 2.358 0.934 0.913 0.864 0.773 CB 1.635 23 residues pruned to eliminate duplicates Z: 21 53.140 2.447 0.792 0.957 1.000 1.000 CB 1.859 21 residues pruned to eliminate duplicates Z: 24 43.819 2.222 1.062 0.862 0.913 0.609 CB 1.604 24 residues pruned to eliminate duplicates Z: 30 64.808 2.250 1.198 0.927 1.000 0.621 CB 1.706 30 residues pruned to eliminate duplicates Z: 29 46.320 2.324 0.455 0.953 1.000 1.000 CB 1.782 29 residues pruned to eliminate duplicates Z: 22 52.053 2.303 1.148 0.954 0.952 0.810 CB 1.658 22 residues pruned to eliminate duplicates Z: 26 35.674 2.274 0.583 0.779 0.920 0.760 CB 1.684 26 residues pruned to eliminate duplicates Z: 14 31.144 2.128 0.654 0.945 1.000 1.000 CB 1.699 14 residues pruned to eliminate duplicates Z: 29 65.982 2.290 1.204 0.947 1.000 0.821 CB 1.707 30 residues pruned to eliminate duplicates Z: 21 34.829 2.219 1.078 0.899 0.900 0.900 CB 1.342 21 residues pruned to eliminate duplicates Z: 13 31.743 2.216 0.907 0.932 1.000 0.917 CB 1.514 13 residues pruned to eliminate duplicates Z: 22 35.522 2.369 0.328 0.902 1.000 0.857 CB 1.757 22 residues pruned to eliminate duplicates Z: 18 36.959 2.372 0.929 0.837 1.000 0.824 CB 1.466 17 residues pruned to eliminate duplicates Z: 12 36.948 2.354 1.023 0.899 0.909 0.818 CA 1.839 12 residues pruned to eliminate duplicates Z: 24 36.962 2.284 0.439 0.904 0.957 0.696 CB 1.745 24 residues pruned to eliminate duplicates Z: 29 63.564 2.285 1.085 0.943 1.000 0.714 CB 1.747 29 residues pruned to eliminate duplicates Z: 30 43.865 2.196 0.561 0.935 1.000 0.828 CB 1.656 30 residues pruned to eliminate duplicates Z: 18 43.198 2.446 1.148 0.916 1.000 0.882 CB 1.408 18 residues pruned to eliminate duplicates Z: 24 30.605 2.260 0.365 0.883 0.957 0.870 CB 1.564 24 residues pruned to eliminate duplicates Z: 30 66.462 2.264 1.199 0.957 1.000 0.897 CB 1.702 31 residues pruned to eliminate duplicates Z: 30 59.477 2.242 0.985 0.942 1.000 0.655 CB 1.721 30 residues pruned to eliminate duplicates Z: 15 33.549 2.166 1.018 0.888 1.000 0.857 CB 1.477 15 residues pruned to eliminate duplicates Z: 90 86.661 2.400 0.867 0.805 0.955 0.831 CB 1.644 85 residues pruned to eliminate duplicates Z: 22 31.465 2.326 0.358 0.875 0.952 0.857 CB 1.660 22 residues pruned to eliminate duplicates Z: 8 4.224 1.347 0.767 0.577 0.857 0.429 CB 0.726 Z: 24 38.502 2.190 0.497 0.895 1.000 0.739 CB 1.755 24 residues pruned to eliminate duplicates Z: 22 56.967 2.301 1.269 0.935 0.952 0.524 CB 1.743 22 residues pruned to eliminate duplicates Z: 29 68.024 2.293 1.251 0.932 0.964 0.679 CB 1.803 29 residues pruned to eliminate duplicates Z: 29 66.412 2.312 1.056 0.966 1.000 0.929 CB 1.800 29 residues pruned to eliminate duplicates Z: 25 52.375 2.339 1.140 0.887 0.917 0.625 CB 1.679 25 residues pruned to eliminate duplicates Z: 13 12.334 2.047 0.756 0.391 0.750 0.583 CB 1.482 5 residues pruned to eliminate duplicates Z: 29 54.776 2.249 0.861 0.944 1.000 0.821 CB 1.713 29 residues pruned to eliminate duplicates Z: 23 39.936 2.405 0.485 0.844 1.000 0.864 CB 1.774 23 residues pruned to eliminate duplicates Z: 24 34.447 2.238 0.344 0.886 1.000 0.826 CB 1.723 24 residues pruned to eliminate duplicates Z: 105 81.066 2.281 0.787 0.764 0.962 0.798 CB 1.605 90 residues pruned to eliminate duplicates Z: 16 31.385 2.366 0.702 0.914 1.000 0.933 CB 1.423 16 residues pruned to eliminate duplicates Z: 22 41.772 2.410 0.765 0.903 0.905 0.667 CB 1.689 22 residues pruned to eliminate duplicates Z: 15 30.403 2.142 0.632 0.928 1.000 1.000 CB 1.628 15 residues pruned to eliminate duplicates Z: 31 64.216 2.207 1.260 0.954 1.000 0.667 CB 1.617 31 residues pruned to eliminate duplicates Z: 13 4.039 1.842 0.704 0.177 0.500 0.333 CA 1.097 Z: 30 41.074 2.298 0.567 0.721 0.966 0.793 CB 1.796 30 residues pruned to eliminate duplicates Z: 29 68.895 2.269 1.327 0.946 1.000 0.643 CB 1.705 29 residues pruned to eliminate duplicates Z: 6 3.363 1.775 0.516 0.595 0.400 0.400 CA 1.277 6 residues pruned to eliminate duplicates Z: 24 55.119 2.387 0.959 0.929 0.957 0.696 CB 1.797 24 residues pruned to eliminate duplicates Z: 30 41.207 2.201 0.443 0.945 1.000 0.931 CB 1.668 30 residues pruned to eliminate duplicates Z: 29 68.430 2.297 1.270 0.966 1.000 0.714 CB 1.692 31 residues pruned to eliminate duplicates Z: 9 10.652 1.660 0.497 0.881 1.000 0.875 CB 1.097 9 residues pruned to eliminate duplicates Z: 19 43.677 2.279 1.556 0.916 1.000 0.667 CB 1.247 17 residues pruned to eliminate duplicates Z: 29 69.390 2.369 1.220 0.964 1.000 0.607 CB 1.703 29 residues pruned to eliminate duplicates Z: 17 25.893 2.326 0.720 0.889 1.000 0.688 CB 1.165 17 residues pruned to eliminate duplicates Z: 30 70.864 2.223 1.381 0.940 1.000 0.759 CB 1.726 31 residues pruned to eliminate duplicates Z: 31 58.431 2.249 1.012 0.939 1.000 0.800 CB 1.638 31 residues pruned to eliminate duplicates Z: 7 9.126 1.743 0.275 0.871 1.000 0.833 CB 1.223 7 residues pruned to eliminate duplicates Z: 29 62.423 2.280 1.105 0.961 1.000 0.786 CB 1.682 29 residues pruned to eliminate duplicates Z: 30 44.213 2.190 0.598 0.948 1.000 0.862 CB 1.620 30 residues pruned to eliminate duplicates Z: 91 76.156 2.337 0.778 0.776 0.967 0.744 CB 1.567 94 residues pruned to eliminate duplicates Z: 30 63.558 2.269 1.035 0.967 1.000 1.000 CB 1.743 30 residues pruned to eliminate duplicates Z: 25 32.841 2.244 1.220 0.603 0.875 0.542 CB 1.395 25 residues pruned to eliminate duplicates Z: 9 11.151 1.681 0.522 0.900 1.000 0.875 CB 1.102 9 residues pruned to eliminate duplicates Z: 64 70.721 2.405 0.969 0.744 0.952 0.746 CB 1.588 64 residues pruned to eliminate duplicates Z: 8 8.376 1.696 0.393 0.866 0.857 0.714 CB 1.145 8 residues pruned to eliminate duplicates Z: 14 36.882 2.250 1.290 0.913 0.923 0.231 CB 1.522 14 residues pruned to eliminate duplicates Z: 30 42.402 2.312 0.414 0.947 0.966 0.862 CB 1.724 30 residues pruned to eliminate duplicates Z: 21 39.780 2.366 0.778 0.899 0.900 0.550 CB 1.679 21 residues pruned to eliminate duplicates Z: 30 58.904 2.247 1.193 0.933 0.966 0.793 CB 1.605 30 residues pruned to eliminate duplicates Z: 30 44.303 2.231 0.510 0.947 1.000 1.000 CB 1.688 30 residues pruned to eliminate duplicates Z: 10 15.176 2.002 0.638 0.551 1.000 0.778 CA 1.468 5 residues pruned to eliminate duplicates Z: 18 48.151 2.478 1.327 0.890 1.000 0.882 CB 1.457 18 residues pruned to eliminate duplicates Z: 12 11.268 2.181 0.584 0.449 0.818 0.455 CB 1.267 12 residues pruned to eliminate duplicates Z: 19 39.388 2.369 1.007 0.898 1.000 0.778 CB 1.397 19 residues pruned to eliminate duplicates Z: 29 38.585 2.257 0.911 0.706 0.929 0.536 CB 1.510 29 residues pruned to eliminate duplicates Z: 6 2.325 1.785 -0.021 0.100 0.800 0.200 CA 1.240 Z: 32 50.669 2.327 1.232 0.700 0.935 0.645 CB 1.560 32 residues pruned to eliminate duplicates Z: 14 41.810 2.376 1.058 0.895 1.000 0.846 CB 1.701 14 residues pruned to eliminate duplicates Z: 30 73.609 2.271 1.314 0.965 1.000 0.828 CB 1.776 28 residues pruned to eliminate duplicates Z: 18 29.032 2.182 0.535 0.851 1.000 0.824 CB 1.556 18 residues pruned to eliminate duplicates Z: 28 39.015 2.448 0.717 0.655 0.963 0.741 CB 1.606 28 residues pruned to eliminate duplicates Z: 20 41.270 2.234 1.312 0.903 1.000 0.842 CB 1.307 20 residues pruned to eliminate duplicates Z: 11 15.326 2.044 0.521 0.620 1.000 0.600 CA 1.393 26 residues pruned to eliminate duplicates Z: 18 38.615 2.426 1.110 0.712 0.941 0.765 CB 1.604 18 residues pruned to eliminate duplicates Z: 9 12.008 1.651 0.654 0.868 1.000 0.625 CB 1.136 9 residues pruned to eliminate duplicates Z: 10 15.398 2.049 0.269 0.773 1.000 0.889 CB 1.550 10 residues pruned to eliminate duplicates Z: 46 45.459 2.195 0.574 0.793 0.933 0.889 CB 1.626 46 residues pruned to eliminate duplicates Z: 89 78.541 2.317 1.003 0.717 0.955 0.659 CB 1.553 89 residues pruned to eliminate duplicates Z: 6 4.492 1.610 0.248 0.717 1.000 0.800 C 0.821 Z: 8 7.808 1.594 0.253 0.887 1.000 1.000 CB 1.065 8 residues pruned to eliminate duplicates Z: 30 69.415 2.293 1.289 0.950 0.966 0.655 CB 1.754 30 residues pruned to eliminate duplicates Z: 36 53.979 2.490 0.754 0.742 0.943 0.829 CB 1.784 36 residues pruned to eliminate duplicates Z: 31 63.437 2.211 1.168 0.959 1.000 0.800 CB 1.656 31 residues pruned to eliminate duplicates 6 1.652 1.322 0.425 0.394 0.600 0.600 N 0.732 ? Z: 38 55.878 2.428 0.787 0.732 0.973 0.784 CB 1.766 38 residues pruned to eliminate duplicates Z: 45 43.153 2.234 0.777 0.662 0.932 0.727 CB 1.513 45 residues pruned to eliminate duplicates Z: 28 62.698 2.385 1.052 0.960 0.963 0.704 CB 1.753 28 residues pruned to eliminate duplicates Z: 83 74.760 2.337 0.985 0.732 0.939 0.707 CB 1.538 97 residues pruned to eliminate duplicates Z: 74 78.390 2.396 1.007 0.751 0.959 0.630 CB 1.591 74 residues pruned to eliminate duplicates Z: 14 40.379 2.125 1.362 0.945 1.000 0.692 CB 1.545 14 residues pruned to eliminate duplicates 189 residues left after pruning, divided into chains as follows: A: 89 B: 10 C: 90 CC for partial structure against native data = 42.58 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.604, Connect. = 0.765 for dens.mod. cycle 1 = 0.300, Contrast = 0.688, Connect. = 0.794 for dens.mod. cycle 2 = 0.300, Contrast = 0.829, Connect. = 0.822 for dens.mod. cycle 3 = 0.300, Contrast = 0.843, Connect. = 0.824 for dens.mod. cycle 4 = 0.300, Contrast = 0.858, Connect. = 0.826 for dens.mod. cycle 5 = 0.300, Contrast = 0.864, Connect. = 0.828 for dens.mod. cycle 6 = 0.300, Contrast = 0.870, Connect. = 0.828 for dens.mod. cycle 7 = 0.300, Contrast = 0.873, Connect. = 0.829 for dens.mod. cycle 8 = 0.300, Contrast = 0.875, Connect. = 0.829 for dens.mod. cycle 9 = 0.300, Contrast = 0.877, Connect. = 0.830 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1124 peaks > 0.5 sigma used to seed fragment search Space for about 286 unique residues taking solvent into account 245 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 29 59.423 2.352 0.794 0.954 1.000 0.964 CB 1.830 B: 23 43.333 2.433 0.563 0.887 0.955 0.773 CB 1.834 C: 29 55.038 2.380 0.675 0.954 1.000 0.821 CB 1.794 D: 30 48.514 2.295 0.485 0.949 1.000 0.897 CB 1.825 30 residues pruned to eliminate duplicates E: 30 45.057 2.331 0.360 0.938 1.000 0.931 CB 1.835 29 residues pruned to eliminate duplicates F: 30 59.123 2.322 0.849 0.939 1.000 0.862 CB 1.777 29 residues pruned to eliminate duplicates G: 28 54.930 2.397 0.610 0.941 1.000 0.889 CB 1.902 30 residues pruned to eliminate duplicates H: 24 47.079 2.481 0.531 0.849 1.000 0.783 CB 1.915 23 residues pruned to eliminate duplicates I: 30 51.366 2.343 0.689 0.937 0.966 0.828 CB 1.738 30 residues pruned to eliminate duplicates J: 30 38.940 2.367 0.216 0.949 0.966 0.862 CB 1.795 30 residues pruned to eliminate duplicates K: 30 45.655 2.291 0.488 0.945 0.966 0.897 CB 1.782 30 residues pruned to eliminate duplicates L: 19 42.433 2.436 0.915 0.902 1.000 0.944 CB 1.530 M: 23 43.542 2.435 0.414 0.914 1.000 0.818 CB 1.907 23 residues pruned to eliminate duplicates N: 17 45.749 2.592 0.926 0.916 1.000 0.938 CB 1.618 O: 30 65.343 2.370 1.009 0.958 1.000 0.862 CB 1.749 28 residues pruned to eliminate duplicates P: 30 52.069 2.338 0.613 0.957 1.000 0.966 CB 1.761 30 residues pruned to eliminate duplicates Q: 23 41.731 2.340 0.617 0.870 0.955 0.818 CB 1.798 23 residues pruned to eliminate duplicates R: 23 43.940 2.491 0.476 0.926 0.955 0.773 CB 1.873 S: 28 62.798 2.396 0.889 0.958 1.000 0.963 CB 1.831 28 residues pruned to eliminate duplicates T: 18 39.852 2.535 0.653 0.907 0.941 0.882 CB 1.742 17 residues pruned to eliminate duplicates U: 25 31.064 2.357 0.406 0.868 0.833 0.708 CB 1.678 25 residues pruned to eliminate duplicates V: 30 58.278 2.313 0.788 0.956 1.000 0.897 CB 1.796 30 residues pruned to eliminate duplicates W: 23 48.194 2.510 0.618 0.919 0.955 0.864 CB 1.868 23 residues pruned to eliminate duplicates X: 17 42.445 2.544 0.773 0.905 1.000 0.938 CB 1.675 17 residues pruned to eliminate duplicates Y: 23 46.562 2.486 0.610 0.879 0.955 0.727 CB 1.884 23 residues pruned to eliminate duplicates Z: 30 51.277 2.323 0.544 0.938 1.000 0.931 CB 1.845 30 residues pruned to eliminate duplicates Z: 23 41.920 2.446 0.458 0.880 0.955 0.773 CB 1.902 23 residues pruned to eliminate duplicates Z: 26 56.146 2.471 0.700 0.948 1.000 0.920 CB 1.845 26 residues pruned to eliminate duplicates Z: 30 41.731 2.369 0.253 0.960 1.000 1.000 CB 1.789 30 residues pruned to eliminate duplicates Z: 21 47.505 2.514 0.697 0.943 0.950 0.850 CB 1.816 21 residues pruned to eliminate duplicates Z: 18 48.488 2.647 0.801 0.933 0.941 0.941 CB 1.828 18 residues pruned to eliminate duplicates Z: 17 39.310 2.585 0.573 0.915 1.000 0.875 CB 1.708 17 residues pruned to eliminate duplicates Z: 30 51.651 2.325 0.616 0.943 0.966 0.862 CB 1.832 30 residues pruned to eliminate duplicates Z: 28 63.512 2.388 0.924 0.965 0.963 0.815 CB 1.886 30 residues pruned to eliminate duplicates Z: 24 43.431 2.412 0.446 0.905 1.000 0.783 CB 1.848 24 residues pruned to eliminate duplicates Z: 29 54.688 2.331 0.757 0.947 0.964 0.929 CB 1.809 29 residues pruned to eliminate duplicates Z: 30 50.496 2.376 0.650 0.928 0.931 0.862 CB 1.799 30 residues pruned to eliminate duplicates Z: 21 51.093 2.564 0.812 0.925 0.950 0.750 CB 1.816 22 residues pruned to eliminate duplicates Z: 30 47.241 2.326 0.471 0.958 1.000 0.931 CB 1.759 30 residues pruned to eliminate duplicates Z: 17 38.696 2.572 0.701 0.882 1.000 0.938 CB 1.601 17 residues pruned to eliminate duplicates Z: 21 52.117 2.558 0.752 0.946 0.950 0.900 CB 1.893 22 residues pruned to eliminate duplicates Z: 30 45.112 2.286 0.449 0.948 1.000 0.931 CB 1.747 30 residues pruned to eliminate duplicates Z: 15 28.689 2.182 0.729 0.851 0.929 0.786 CB 1.621 Z: 23 48.532 2.540 0.571 0.915 0.955 0.727 CB 1.919 23 residues pruned to eliminate duplicates Z: 30 39.818 2.270 0.268 0.948 1.000 0.931 CB 1.774 28 residues pruned to eliminate duplicates Z: 31 59.722 2.277 0.924 0.951 1.000 0.733 CB 1.715 31 residues pruned to eliminate duplicates Z: 22 45.646 2.482 0.526 0.890 1.000 0.905 CB 1.893 22 residues pruned to eliminate duplicates Z: 14 29.899 2.147 0.697 0.925 1.000 0.923 CB 1.598 Z: 16 38.430 2.367 0.770 0.855 0.867 0.733 CB 2.016 16 residues pruned to eliminate duplicates Z: 17 49.281 2.580 1.215 0.916 0.938 0.875 CB 1.624 18 residues pruned to eliminate duplicates Z: 12 33.153 2.377 0.748 0.878 1.000 0.909 CB 1.747 12 residues pruned to eliminate duplicates Z: 22 51.705 2.552 0.738 0.920 0.952 0.857 CB 1.881 21 residues pruned to eliminate duplicates Z: 15 40.152 2.322 0.972 0.832 1.000 0.571 CB 1.759 15 residues pruned to eliminate duplicates Z: 15 27.423 2.164 0.570 0.863 0.929 0.929 CB 1.703 15 residues pruned to eliminate duplicates Z: 20 34.596 2.340 0.743 0.849 0.947 0.789 CB 1.523 20 residues pruned to eliminate duplicates Z: 19 36.542 2.377 0.864 0.838 0.944 0.889 CB 1.538 19 residues pruned to eliminate duplicates Z: 18 46.951 2.562 1.023 0.908 0.941 0.824 CB 1.658 18 residues pruned to eliminate duplicates Z: 30 58.470 2.353 0.759 0.960 1.000 0.724 CB 1.797 30 residues pruned to eliminate duplicates Z: 16 39.034 2.146 1.177 0.874 1.000 0.733 CB 1.570 16 residues pruned to eliminate duplicates Z: 22 45.203 2.539 0.575 0.901 0.952 0.762 CB 1.848 22 residues pruned to eliminate duplicates Z: 29 56.781 2.322 0.855 0.955 0.964 0.857 CB 1.775 29 residues pruned to eliminate duplicates Z: 28 60.511 2.368 0.827 0.957 1.000 0.963 CB 1.848 28 residues pruned to eliminate duplicates Z: 16 30.924 2.126 0.938 0.792 1.000 0.533 CB 1.499 16 residues pruned to eliminate duplicates Z: 22 52.805 2.554 0.648 0.945 1.000 0.905 CB 1.895 22 residues pruned to eliminate duplicates Z: 23 35.362 2.421 0.234 0.902 1.000 0.864 CB 1.800 23 residues pruned to eliminate duplicates Z: 29 48.439 2.355 0.460 0.956 1.000 1.000 CB 1.828 29 residues pruned to eliminate duplicates Z: 28 55.650 2.381 0.747 0.962 0.963 0.815 CB 1.830 28 residues pruned to eliminate duplicates Z: 20 34.071 2.294 0.731 0.868 0.947 0.789 CB 1.518 20 residues pruned to eliminate duplicates Z: 24 46.138 2.390 0.515 0.900 1.000 0.870 CB 1.898 24 residues pruned to eliminate duplicates Z: 24 44.239 2.441 0.558 0.863 0.957 0.739 CB 1.860 24 residues pruned to eliminate duplicates Z: 13 51.943 2.430 1.355 0.931 1.000 0.667 CB 1.830 15 residues pruned to eliminate duplicates Z: 22 44.136 2.462 0.574 0.863 0.952 0.667 CB 1.915 22 residues pruned to eliminate duplicates Z: 23 44.093 2.489 0.493 0.913 0.955 0.682 CB 1.876 21 residues pruned to eliminate duplicates Z: 15 40.373 2.281 1.056 0.910 1.000 0.571 CB 1.632 15 residues pruned to eliminate duplicates Z: 29 59.944 2.351 0.795 0.957 1.000 0.893 CB 1.842 29 residues pruned to eliminate duplicates Z: 31 59.311 2.301 0.978 0.944 0.967 0.867 CB 1.705 31 residues pruned to eliminate duplicates Z: 24 51.250 2.486 0.640 0.921 0.957 0.826 CB 1.928 24 residues pruned to eliminate duplicates Z: 23 48.076 2.518 0.553 0.881 1.000 0.727 CB 1.899 23 residues pruned to eliminate duplicates Z: 30 55.962 2.257 0.808 0.913 1.000 0.759 CB 1.801 30 residues pruned to eliminate duplicates Z: 18 46.257 2.469 1.115 0.881 1.000 0.941 CB 1.556 19 residues pruned to eliminate duplicates Z: 18 36.453 2.461 0.518 0.908 1.000 0.941 CB 1.680 18 residues pruned to eliminate duplicates Z: 15 25.176 2.006 0.536 0.917 1.000 0.857 CB 1.541 15 residues pruned to eliminate duplicates Z: 19 51.750 2.520 1.104 0.883 1.000 0.944 CB 1.664 19 residues pruned to eliminate duplicates Z: 18 37.297 2.452 0.751 0.852 1.000 0.765 CB 1.558 18 residues pruned to eliminate duplicates Z: 24 41.683 2.479 0.671 0.896 0.826 0.652 CB 1.820 24 residues pruned to eliminate duplicates Z: 23 42.472 2.397 0.543 0.910 0.955 0.773 CB 1.819 23 residues pruned to eliminate duplicates Z: 24 41.631 2.412 0.403 0.856 0.957 0.696 CB 1.978 24 residues pruned to eliminate duplicates Z: 24 44.755 2.420 0.596 0.895 0.913 0.739 CB 1.897 24 residues pruned to eliminate duplicates Z: 30 56.614 2.266 0.782 0.916 1.000 0.793 CB 1.838 30 residues pruned to eliminate duplicates Z: 18 37.121 2.449 0.597 0.909 1.000 0.882 CB 1.634 18 residues pruned to eliminate duplicates Z: 14 34.426 2.160 0.787 0.952 1.000 0.846 CB 1.703 14 residues pruned to eliminate duplicates Z: 14 46.457 2.396 1.264 0.919 1.000 0.308 CB 1.674 13 residues pruned to eliminate duplicates Z: 17 41.721 2.574 0.710 0.899 1.000 0.812 CB 1.694 17 residues pruned to eliminate duplicates Z: 22 44.346 2.512 0.620 0.927 0.905 0.762 CB 1.842 22 residues pruned to eliminate duplicates Z: 17 29.455 2.478 0.355 0.899 1.000 0.812 CB 1.569 17 residues pruned to eliminate duplicates Z: 18 35.581 2.549 0.549 0.891 0.941 0.882 CB 1.669 18 residues pruned to eliminate duplicates Z: 30 56.314 2.289 0.813 0.943 1.000 0.897 CB 1.746 30 residues pruned to eliminate duplicates Z: 30 44.709 2.304 0.373 0.943 1.000 0.931 CB 1.819 30 residues pruned to eliminate duplicates Z: 13 23.674 2.204 0.333 0.937 1.000 1.000 CB 1.619 13 residues pruned to eliminate duplicates Z: 14 35.602 2.127 0.968 0.938 1.000 0.846 CB 1.641 14 residues pruned to eliminate duplicates Z: 6 6.335 1.931 0.255 0.720 0.800 0.600 CB 1.198 Z: 25 41.512 2.399 0.829 0.899 0.792 0.708 CB 1.744 25 residues pruned to eliminate duplicates Z: 30 45.484 2.274 0.461 0.952 1.000 1.000 CB 1.750 30 residues pruned to eliminate duplicates Z: 25 40.221 2.379 0.502 0.874 0.958 0.750 CB 1.745 25 residues pruned to eliminate duplicates Z: 30 63.004 2.306 0.934 0.959 1.000 0.862 CB 1.798 30 residues pruned to eliminate duplicates Z: 14 52.062 2.393 1.291 0.946 1.000 0.692 CB 1.821 14 residues pruned to eliminate duplicates Z: 23 57.440 2.522 0.840 0.934 0.955 0.909 CB 1.927 24 residues pruned to eliminate duplicates Z: 14 35.613 2.166 0.915 0.934 1.000 0.923 CB 1.660 14 residues pruned to eliminate duplicates Z: 29 56.578 2.346 0.700 0.963 1.000 0.929 CB 1.833 29 residues pruned to eliminate duplicates Z: 21 31.650 2.282 0.826 0.847 0.900 0.850 CB 1.401 21 residues pruned to eliminate duplicates Z: 29 54.189 2.327 0.850 0.944 0.964 0.714 CB 1.707 29 residues pruned to eliminate duplicates Z: 64 76.489 2.498 0.855 0.743 0.984 0.762 CB 1.700 56 residues pruned to eliminate duplicates Z: 18 43.554 2.521 0.999 0.876 1.000 0.882 CB 1.523 18 residues pruned to eliminate duplicates Z: 24 46.772 2.413 0.615 0.918 0.957 0.826 CB 1.845 24 residues pruned to eliminate duplicates Z: 23 41.395 2.466 0.513 0.884 0.955 0.773 CB 1.790 23 residues pruned to eliminate duplicates Z: 22 50.988 2.485 0.939 0.933 0.905 0.524 CB 1.781 22 residues pruned to eliminate duplicates Z: 18 32.049 2.507 0.544 0.885 0.941 0.941 CB 1.541 18 residues pruned to eliminate duplicates Z: 22 37.315 2.529 0.288 0.873 0.952 0.810 CB 1.913 22 residues pruned to eliminate duplicates Z: 29 41.931 2.441 0.581 0.745 0.893 0.750 CB 1.847 29 residues pruned to eliminate duplicates Z: 19 30.185 2.389 0.432 0.878 1.000 0.778 CB 1.509 19 residues pruned to eliminate duplicates Z: 10 30.235 2.325 0.624 0.929 1.000 1.000 CB 1.867 10 residues pruned to eliminate duplicates Z: 29 60.271 2.326 0.906 0.937 1.000 0.857 CB 1.787 29 residues pruned to eliminate duplicates Z: 30 58.837 2.324 0.786 0.951 1.000 0.931 CB 1.814 30 residues pruned to eliminate duplicates Z: 14 32.135 2.100 1.013 0.932 1.000 0.846 CB 1.473 14 residues pruned to eliminate duplicates Z: 13 32.376 2.225 0.744 0.921 1.000 0.917 CB 1.695 13 residues pruned to eliminate duplicates Z: 24 40.674 2.508 0.361 0.845 0.957 0.870 CB 1.931 24 residues pruned to eliminate duplicates Z: 24 43.430 2.456 0.762 0.889 0.870 0.696 CB 1.733 24 residues pruned to eliminate duplicates Z: 8 12.603 1.929 0.527 0.778 0.857 0.429 CB 1.477 6 residues pruned to eliminate duplicates Z: 18 53.735 2.570 1.040 0.909 1.000 0.882 CB 1.764 17 residues pruned to eliminate duplicates Z: 17 40.909 2.502 0.850 0.913 1.000 0.875 CB 1.564 17 residues pruned to eliminate duplicates Z: 29 66.235 2.401 0.934 0.960 1.000 0.893 CB 1.847 30 residues pruned to eliminate duplicates Z: 29 58.650 2.341 0.785 0.956 1.000 0.821 CB 1.821 29 residues pruned to eliminate duplicates Z: 30 51.998 2.282 0.677 0.946 1.000 0.897 CB 1.745 30 residues pruned to eliminate duplicates Z: 25 51.228 2.455 0.932 0.904 0.875 0.667 CB 1.796 25 residues pruned to eliminate duplicates Z: 30 42.209 2.241 0.446 0.943 1.000 0.931 CB 1.675 30 residues pruned to eliminate duplicates Z: 15 35.091 2.033 1.004 0.937 1.000 0.786 CB 1.602 15 residues pruned to eliminate duplicates Z: 31 50.327 2.263 0.827 0.927 0.933 0.667 CB 1.668 31 residues pruned to eliminate duplicates Z: 29 48.878 2.326 0.505 0.942 1.000 0.893 CB 1.831 29 residues pruned to eliminate duplicates Z: 22 53.996 2.569 0.797 0.938 0.952 0.905 CB 1.864 24 residues pruned to eliminate duplicates Z: 34 36.529 2.188 0.343 0.836 0.970 0.909 CB 1.670 37 residues pruned to eliminate duplicates Z: 28 67.051 2.371 1.015 0.955 1.000 0.815 CB 1.856 28 residues pruned to eliminate duplicates Z: 14 40.644 2.120 1.344 0.916 1.000 0.692 CB 1.602 14 residues pruned to eliminate duplicates Z: 24 47.905 2.413 0.704 0.885 0.957 0.739 CB 1.834 24 residues pruned to eliminate duplicates Z: 30 56.052 2.351 0.777 0.953 1.000 0.897 CB 1.715 30 residues pruned to eliminate duplicates Z: 24 48.348 2.511 0.784 0.902 0.913 0.826 CB 1.759 24 residues pruned to eliminate duplicates Z: 23 43.628 2.431 0.440 0.884 1.000 0.818 CB 1.919 23 residues pruned to eliminate duplicates Z: 14 30.805 2.293 0.655 0.883 1.000 0.846 CB 1.628 14 residues pruned to eliminate duplicates Z: 31 59.596 2.289 0.877 0.931 1.000 0.767 CB 1.769 31 residues pruned to eliminate duplicates Z: 14 36.233 2.113 1.074 0.945 1.000 0.692 CB 1.587 14 residues pruned to eliminate duplicates Z: 30 65.963 2.305 1.130 0.952 0.966 0.759 CB 1.779 30 residues pruned to eliminate duplicates Z: 24 61.791 2.470 0.947 0.947 0.957 0.696 CB 1.936 24 residues pruned to eliminate duplicates Z: 16 35.886 2.495 0.503 0.937 1.000 1.000 CB 1.719 16 residues pruned to eliminate duplicates Z: 30 63.702 2.290 1.003 0.926 1.000 0.724 CB 1.808 30 residues pruned to eliminate duplicates Z: 15 34.503 2.036 1.201 0.878 0.929 0.643 CB 1.608 15 residues pruned to eliminate duplicates Z: 19 33.135 2.382 0.722 0.851 1.000 0.833 CB 1.410 19 residues pruned to eliminate duplicates Z: 19 43.143 2.402 0.991 0.878 1.000 0.833 CB 1.544 19 residues pruned to eliminate duplicates Z: 23 31.684 2.416 0.195 0.922 0.909 0.773 CB 1.810 23 residues pruned to eliminate duplicates Z: 30 61.999 2.354 0.866 0.946 0.966 0.793 CB 1.877 30 residues pruned to eliminate duplicates Z: 28 48.299 2.522 0.547 0.791 0.926 0.852 CB 1.993 28 residues pruned to eliminate duplicates Z: 30 68.840 2.321 1.182 0.948 0.966 0.862 CB 1.805 30 residues pruned to eliminate duplicates Z: 46 57.041 2.484 0.641 0.764 0.956 0.822 CB 1.728 46 residues pruned to eliminate duplicates Z: 7 6.230 1.645 0.357 0.854 0.833 0.833 C 1.011 7 residues pruned to eliminate duplicates Z: 25 47.173 2.394 1.013 0.882 0.875 0.667 CB 1.652 25 residues pruned to eliminate duplicates Z: 30 60.776 2.320 0.922 0.943 1.000 0.793 CB 1.754 30 residues pruned to eliminate duplicates Z: 15 30.470 2.174 0.885 0.885 0.929 0.857 CB 1.545 15 residues pruned to eliminate duplicates Z: 18 44.896 2.539 0.950 0.877 1.000 0.941 CB 1.597 18 residues pruned to eliminate duplicates Z: 15 29.958 2.061 0.640 0.932 1.000 0.929 CB 1.654 15 residues pruned to eliminate duplicates Z: 25 57.864 2.438 1.143 0.927 0.917 0.708 CB 1.728 23 residues pruned to eliminate duplicates Z: 10 10.304 2.094 0.191 0.871 1.000 0.778 CB 1.004 6 residues pruned to eliminate duplicates Z: 31 37.469 2.227 0.222 0.929 1.000 0.967 CB 1.759 31 residues pruned to eliminate duplicates Z: 30 51.998 2.283 0.758 0.939 1.000 0.828 CB 1.672 30 residues pruned to eliminate duplicates Z: 19 34.284 2.463 0.686 0.834 0.944 0.667 CB 1.544 19 residues pruned to eliminate duplicates Z: 30 69.188 2.274 1.278 0.947 1.000 0.448 CB 1.713 30 residues pruned to eliminate duplicates Z: 22 50.164 2.498 0.796 0.916 0.952 0.714 CB 1.809 22 residues pruned to eliminate duplicates Z: 30 66.422 2.352 1.074 0.960 1.000 0.897 CB 1.732 30 residues pruned to eliminate duplicates Z: 30 53.651 2.274 0.713 0.942 1.000 0.793 CB 1.773 30 residues pruned to eliminate duplicates Z: 27 53.207 2.485 0.922 0.811 0.923 0.808 CB 1.805 27 residues pruned to eliminate duplicates Z: 13 36.543 2.158 1.267 0.933 1.000 0.500 CB 1.505 13 residues pruned to eliminate duplicates Z: 24 54.835 2.429 1.132 0.906 0.913 0.652 CB 1.719 24 residues pruned to eliminate duplicates Z: 30 64.844 2.274 1.049 0.929 1.000 0.586 CB 1.808 30 residues pruned to eliminate duplicates Z: 15 31.535 2.184 0.850 0.854 0.929 0.714 CB 1.659 15 residues pruned to eliminate duplicates Z: 43 58.998 2.409 1.183 0.675 0.929 0.714 CB 1.587 43 residues pruned to eliminate duplicates Z: 18 46.425 2.554 1.006 0.888 0.941 0.824 CB 1.682 18 residues pruned to eliminate duplicates Z: 32 46.529 2.240 0.999 0.727 0.935 0.645 CB 1.627 30 residues pruned to eliminate duplicates Z: 30 65.742 2.290 1.099 0.921 1.000 0.759 CB 1.787 30 residues pruned to eliminate duplicates Z: 6 2.940 1.655 -0.096 0.808 0.600 0.600 CA 1.119 6 residues pruned to eliminate duplicates Z: 37 56.105 2.501 0.658 0.752 0.972 0.861 CB 1.853 37 residues pruned to eliminate duplicates Z: 16 36.510 2.453 0.829 0.932 1.000 0.733 CB 1.467 16 residues pruned to eliminate duplicates Z: 18 34.344 2.463 0.858 0.656 0.882 0.647 CB 1.785 18 residues pruned to eliminate duplicates Z: 15 32.215 2.136 1.055 0.869 1.000 0.643 CB 1.433 15 residues pruned to eliminate duplicates Z: 65 77.393 2.514 0.881 0.723 0.953 0.766 CB 1.756 65 residues pruned to eliminate duplicates Z: 31 57.348 2.279 1.002 0.949 0.967 0.667 CB 1.638 31 residues pruned to eliminate duplicates Z: 11 15.706 2.132 0.667 0.522 1.000 0.500 CB 1.367 11 residues pruned to eliminate duplicates Z: 18 43.820 2.471 1.069 0.857 1.000 0.824 CB 1.532 18 residues pruned to eliminate duplicates Z: 8 6.327 1.776 0.529 0.321 0.857 0.714 CB 1.252 8 residues pruned to eliminate duplicates Z: 30 68.204 2.319 1.106 0.949 1.000 0.828 CB 1.789 30 residues pruned to eliminate duplicates Z: 70 68.205 2.407 0.770 0.713 0.942 0.696 CB 1.687 70 residues pruned to eliminate duplicates Z: 19 28.447 2.025 0.650 0.867 1.000 0.944 CB 1.469 19 residues pruned to eliminate duplicates Z: 27 41.921 2.384 0.282 0.951 1.000 0.962 CB 1.854 27 residues pruned to eliminate duplicates Z: 8 24.306 2.125 1.205 0.813 0.857 0.571 N 1.742 8 residues pruned to eliminate duplicates Z: 11 8.878 1.572 0.589 0.626 1.000 0.600 CB 0.998 Z: 9 12.420 2.218 -0.013 0.824 0.875 0.625 CB 1.730 9 residues pruned to eliminate duplicates Z: 16 48.862 2.471 0.832 0.942 1.000 0.933 CB 1.933 16 residues pruned to eliminate duplicates Z: 37 60.079 2.581 0.641 0.753 0.972 0.833 CB 1.940 37 residues pruned to eliminate duplicates Z: 91 76.114 2.374 0.746 0.774 0.900 0.722 CB 1.688 91 residues pruned to eliminate duplicates Z: 23 58.088 2.484 0.939 0.930 1.000 0.818 CB 1.798 23 residues pruned to eliminate duplicates Z: 8 9.549 1.624 0.576 0.887 1.000 0.714 CB 1.017 8 residues pruned to eliminate duplicates Z: 64 74.232 2.513 0.826 0.746 0.952 0.778 CB 1.718 64 residues pruned to eliminate duplicates Z: 30 60.659 2.308 1.072 0.931 0.931 0.621 CB 1.768 30 residues pruned to eliminate duplicates Z: 14 35.528 2.116 1.117 0.906 1.000 0.615 CB 1.564 14 residues pruned to eliminate duplicates Z: 30 66.270 2.291 1.175 0.958 0.966 0.552 CB 1.755 30 residues pruned to eliminate duplicates Z: 22 59.788 2.521 1.050 0.932 0.952 0.810 CB 1.851 22 residues pruned to eliminate duplicates Z: 7 8.198 1.636 0.471 0.866 1.000 1.000 CB 1.018 7 residues pruned to eliminate duplicates Z: 100 74.875 2.356 0.625 0.752 0.939 0.768 CB 1.672 100 residues pruned to eliminate duplicates Z: 37 39.868 2.193 0.455 0.792 0.944 0.806 CB 1.706 37 residues pruned to eliminate duplicates Z: 15 22.188 1.949 0.698 0.892 0.929 0.643 CB 1.386 15 residues pruned to eliminate duplicates Z: 10 13.905 2.066 0.370 0.737 0.889 0.889 CB 1.489 10 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 47 63.019 2.511 0.785 0.791 0.935 0.761 CB 1.718 47 residues pruned to eliminate duplicates Z: 94 79.276 2.402 0.680 0.781 0.946 0.774 CB 1.680 94 residues pruned to eliminate duplicates Z: 93 71.365 2.356 0.661 0.768 0.913 0.728 CB 1.642 93 residues pruned to eliminate duplicates Z: 51 60.703 2.438 0.837 0.702 0.940 0.720 CB 1.697 51 residues pruned to eliminate duplicates Z: 51 57.036 2.480 0.782 0.731 0.900 0.660 CB 1.647 51 residues pruned to eliminate duplicates Z: 95 80.173 2.408 0.728 0.774 0.926 0.745 CB 1.686 95 residues pruned to eliminate duplicates Z: 95 80.026 2.404 0.711 0.773 0.936 0.798 CB 1.684 95 residues pruned to eliminate duplicates Z: 51 63.869 2.467 0.919 0.723 0.920 0.680 CB 1.697 51 residues pruned to eliminate duplicates Z: 95 80.653 2.390 0.731 0.789 0.947 0.798 CB 1.647 95 residues pruned to eliminate duplicates Z: 97 77.675 2.410 0.668 0.788 0.938 0.750 CB 1.633 97 residues pruned to eliminate duplicates Z: 48 63.855 2.539 0.922 0.762 0.894 0.723 CB 1.692 48 residues pruned to eliminate duplicates Z: 93 84.222 2.417 0.788 0.797 0.924 0.804 CB 1.695 93 residues pruned to eliminate duplicates Z: 49 69.101 2.535 0.955 0.753 0.958 0.646 CB 1.677 49 residues pruned to eliminate duplicates Z: 49 64.020 2.513 0.930 0.717 0.917 0.708 CB 1.707 49 residues pruned to eliminate duplicates Z: 93 82.835 2.426 0.727 0.794 0.946 0.826 CB 1.685 93 residues pruned to eliminate duplicates Z: 92 88.254 2.426 0.790 0.789 0.967 0.769 CB 1.709 92 residues pruned to eliminate duplicates Z: 50 64.884 2.498 0.926 0.743 0.918 0.633 CB 1.687 50 residues pruned to eliminate duplicates Z: 92 82.362 2.413 0.705 0.792 0.956 0.769 CB 1.698 92 residues pruned to eliminate duplicates Z: 94 84.068 2.388 0.789 0.762 0.957 0.817 CB 1.690 94 residues pruned to eliminate duplicates Z: 93 81.393 2.414 0.712 0.797 0.946 0.728 CB 1.673 93 residues pruned to eliminate duplicates Z: 98 85.038 2.416 0.733 0.779 0.969 0.804 CB 1.664 98 residues pruned to eliminate duplicates Z: 94 77.331 2.384 0.658 0.780 0.946 0.742 CB 1.675 94 residues pruned to eliminate duplicates Z: 96 74.071 2.389 0.598 0.772 0.937 0.800 CB 1.671 96 residues pruned to eliminate duplicates Z: 94 84.196 2.417 0.816 0.786 0.925 0.753 CB 1.672 94 residues pruned to eliminate duplicates Z: 52 57.696 2.491 0.814 0.716 0.863 0.686 CB 1.705 52 residues pruned to eliminate duplicates Z: 91 88.817 2.434 0.762 0.801 0.967 0.811 CB 1.736 91 residues pruned to eliminate duplicates Z: 96 80.346 2.377 0.756 0.779 0.947 0.789 CB 1.630 96 residues pruned to eliminate duplicates Z: 93 85.868 2.428 0.781 0.785 0.957 0.772 CB 1.684 93 residues pruned to eliminate duplicates Z: 51 64.951 2.503 0.901 0.744 0.920 0.740 CB 1.686 51 residues pruned to eliminate duplicates Z: 92 79.136 2.404 0.669 0.790 0.934 0.769 CB 1.716 92 residues pruned to eliminate duplicates Z: 92 82.043 2.406 0.718 0.786 0.956 0.780 CB 1.693 92 residues pruned to eliminate duplicates Z: 94 83.793 2.416 0.711 0.786 0.968 0.753 CB 1.688 94 residues pruned to eliminate duplicates Z: 63 68.705 2.449 0.848 0.754 0.935 0.726 CB 1.644 63 residues pruned to eliminate duplicates Z: 95 83.317 2.404 0.782 0.775 0.936 0.787 CB 1.680 95 residues pruned to eliminate duplicates Z: 47 65.926 2.544 0.850 0.765 0.957 0.739 CB 1.707 47 residues pruned to eliminate duplicates Z: 65 67.922 2.429 0.888 0.732 0.906 0.703 CB 1.658 65 residues pruned to eliminate duplicates Z: 93 85.665 2.423 0.795 0.787 0.935 0.783 CB 1.707 93 residues pruned to eliminate duplicates Z: 95 90.405 2.421 0.844 0.783 0.947 0.830 CB 1.720 95 residues pruned to eliminate duplicates Z: 93 85.189 2.432 0.774 0.788 0.946 0.804 CB 1.689 93 residues pruned to eliminate duplicates Z: 93 82.591 2.397 0.766 0.792 0.935 0.804 CB 1.684 93 residues pruned to eliminate duplicates Z: 49 68.742 2.526 0.959 0.745 0.938 0.646 CB 1.718 49 residues pruned to eliminate duplicates Z: 92 70.869 2.368 0.639 0.733 0.923 0.758 CB 1.682 92 residues pruned to eliminate duplicates Z: 95 83.709 2.403 0.723 0.774 0.979 0.755 CB 1.673 95 residues pruned to eliminate duplicates Z: 93 85.246 2.435 0.749 0.787 0.946 0.804 CB 1.715 93 residues pruned to eliminate duplicates Z: 92 83.248 2.425 0.728 0.799 0.934 0.824 CB 1.716 92 residues pruned to eliminate duplicates Z: 91 79.754 2.424 0.684 0.796 0.944 0.789 CB 1.682 91 residues pruned to eliminate duplicates Z: 46 48.561 2.275 0.407 0.814 1.000 0.867 CB 1.720 46 residues pruned to eliminate duplicates Z: 94 85.767 2.420 0.749 0.780 0.957 0.785 CB 1.715 94 residues pruned to eliminate duplicates Z: 48 48.899 2.254 0.503 0.818 0.957 0.830 CB 1.669 48 residues pruned to eliminate duplicates Z: 46 44.393 2.270 0.377 0.821 0.956 0.889 CB 1.677 46 residues pruned to eliminate duplicates Z: 92 82.708 2.421 0.705 0.796 0.956 0.813 CB 1.695 92 residues pruned to eliminate duplicates Z: 92 79.368 2.383 0.683 0.771 0.967 0.780 CB 1.688 92 residues pruned to eliminate duplicates Z: 56 60.031 2.399 0.908 0.682 0.945 0.600 CB 1.582 56 residues pruned to eliminate duplicates Z: 47 39.777 2.276 0.779 0.615 0.870 0.587 CB 1.495 47 residues pruned to eliminate duplicates Z: 59 58.320 2.427 0.824 0.682 0.879 0.690 CB 1.664 59 residues pruned to eliminate duplicates Z: 32 44.978 2.298 0.426 0.877 1.000 0.871 CB 1.790 32 residues pruned to eliminate duplicates Z: 9 6.110 1.611 0.837 0.276 0.750 0.250 N 1.255 9 residues pruned to eliminate duplicates Z: 34 36.658 2.199 0.266 0.886 1.000 0.879 CB 1.654 34 residues pruned to eliminate duplicates Z: 45 50.359 2.274 0.590 0.817 0.977 0.818 CB 1.632 45 residues pruned to eliminate duplicates Z: 32 40.090 2.257 0.378 0.874 1.000 0.968 CB 1.684 32 residues pruned to eliminate duplicates Z: 91 80.003 2.406 0.750 0.792 0.922 0.778 CB 1.680 91 residues pruned to eliminate duplicates Z: 94 82.950 2.412 0.732 0.781 0.946 0.774 CB 1.699 94 residues pruned to eliminate duplicates Z: 32 46.592 2.322 0.453 0.869 1.000 0.968 CB 1.812 32 residues pruned to eliminate duplicates Z: 32 52.419 2.333 0.645 0.869 1.000 0.935 CB 1.792 32 residues pruned to eliminate duplicates Z: 33 56.946 2.283 0.834 0.881 1.000 0.812 CB 1.741 33 residues pruned to eliminate duplicates Z: 93 91.733 2.425 0.886 0.792 0.967 0.728 CB 1.673 93 residues pruned to eliminate duplicates Z: 93 89.319 2.398 0.907 0.782 0.935 0.663 CB 1.699 93 residues pruned to eliminate duplicates Z: 94 94.840 2.412 1.001 0.783 0.946 0.731 CB 1.678 94 residues pruned to eliminate duplicates Z: 48 60.378 2.225 1.020 0.822 0.936 0.702 CB 1.583 48 residues pruned to eliminate duplicates Z: 32 60.620 2.319 0.948 0.878 1.000 0.806 CB 1.749 32 residues pruned to eliminate duplicates Z: 92 95.123 2.428 0.982 0.802 0.945 0.725 CB 1.684 92 residues pruned to eliminate duplicates Z: 32 59.399 2.306 0.925 0.883 1.000 0.871 CB 1.737 32 residues pruned to eliminate duplicates Z: 30 66.992 2.388 1.043 0.919 1.000 0.897 CB 1.796 30 residues pruned to eliminate duplicates Z: 97 89.261 2.397 0.895 0.787 0.948 0.740 CB 1.643 97 residues pruned to eliminate duplicates Z: 47 67.198 2.262 1.029 0.831 0.978 0.783 CB 1.658 47 residues pruned to eliminate duplicates Z: 46 72.994 2.301 1.184 0.846 0.956 0.756 CB 1.684 46 residues pruned to eliminate duplicates Z: 48 67.302 2.235 1.123 0.826 0.979 0.723 CB 1.594 48 residues pruned to eliminate duplicates Z: 33 65.505 2.247 1.174 0.889 1.000 0.875 CB 1.707 33 residues pruned to eliminate duplicates Z: 33 61.124 2.267 1.081 0.869 0.969 0.875 CB 1.727 33 residues pruned to eliminate duplicates Z: 32 68.163 2.299 1.228 0.890 1.000 0.806 CB 1.720 32 residues pruned to eliminate duplicates Z: 32 65.076 2.285 1.218 0.883 1.000 0.742 CB 1.667 32 residues pruned to eliminate duplicates Z: 95 97.090 2.402 1.087 0.784 0.936 0.723 CB 1.661 93 residues pruned to eliminate duplicates Z: 30 70.713 2.334 1.118 0.954 1.000 0.931 CB 1.827 30 residues pruned to eliminate duplicates Z: 46 51.740 2.160 0.968 0.741 0.933 0.644 CB 1.567 46 residues pruned to eliminate duplicates Z: 31 69.539 2.331 1.206 0.903 1.000 0.833 CB 1.760 31 residues pruned to eliminate duplicates Z: 32 68.042 2.318 1.198 0.887 1.000 0.742 CB 1.730 32 residues pruned to eliminate duplicates Z: 30 68.867 2.276 1.244 0.963 0.966 0.655 CB 1.773 30 residues pruned to eliminate duplicates Z: 6 16.468 2.502 0.270 0.820 1.000 0.600 CA 1.756 6 residues pruned to eliminate duplicates Z: 9 11.708 2.092 0.314 0.728 0.750 0.375 CB 1.635 8 residues pruned to eliminate duplicates Z: 6 7.765 1.921 0.352 0.661 0.800 0.600 N 1.439 6 residues pruned to eliminate duplicates Z: 23 36.838 2.411 0.316 0.887 1.000 0.818 CB 1.785 23 residues pruned to eliminate duplicates Z: 23 38.382 2.486 0.358 0.843 0.955 0.727 CB 1.890 23 residues pruned to eliminate duplicates Z: 24 39.113 2.380 0.302 0.892 1.000 0.913 CB 1.891 24 residues pruned to eliminate duplicates Z: 91 75.032 2.436 0.495 0.793 0.967 0.811 CB 1.737 91 residues pruned to eliminate duplicates Z: 47 63.398 2.513 0.808 0.752 0.935 0.696 CB 1.758 47 residues pruned to eliminate duplicates Z: 69 76.863 2.556 0.754 0.752 0.956 0.735 CB 1.737 69 residues pruned to eliminate duplicates Z: 90 84.180 2.481 0.652 0.806 0.955 0.787 CB 1.745 90 residues pruned to eliminate duplicates Z: 76 81.636 2.580 0.660 0.781 0.960 0.733 CB 1.790 76 residues pruned to eliminate duplicates Z: 91 89.184 2.460 0.698 0.799 0.989 0.789 CB 1.752 91 residues pruned to eliminate duplicates Z: 91 85.537 2.466 0.645 0.798 0.978 0.800 CB 1.752 91 residues pruned to eliminate duplicates Z: 24 45.760 2.489 0.578 0.841 0.957 0.783 CB 1.894 24 residues pruned to eliminate duplicates Z: 89 85.716 2.508 0.648 0.795 0.966 0.807 CB 1.767 89 residues pruned to eliminate duplicates Z: 48 63.024 2.506 0.837 0.745 0.936 0.766 CB 1.713 48 residues pruned to eliminate duplicates Z: 89 89.164 2.522 0.703 0.805 0.943 0.830 CB 1.798 89 residues pruned to eliminate duplicates Z: 90 79.247 2.471 0.557 0.789 0.978 0.742 CB 1.734 90 residues pruned to eliminate duplicates Z: 66 76.908 2.548 0.755 0.747 0.969 0.800 CB 1.765 66 residues pruned to eliminate duplicates Z: 46 66.056 2.518 0.790 0.757 0.978 0.822 CB 1.778 46 residues pruned to eliminate duplicates Z: 55 54.932 2.371 0.693 0.757 0.889 0.722 CB 1.666 55 residues pruned to eliminate duplicates Z: 69 76.422 2.558 0.674 0.758 0.971 0.794 CB 1.772 69 residues pruned to eliminate duplicates Z: 75 88.058 2.582 0.805 0.777 0.959 0.770 CB 1.793 75 residues pruned to eliminate duplicates Z: 90 86.319 2.492 0.640 0.798 0.966 0.787 CB 1.785 90 residues pruned to eliminate duplicates Z: 46 66.261 2.534 0.795 0.769 0.956 0.822 CB 1.791 46 residues pruned to eliminate duplicates Z: 90 89.346 2.505 0.663 0.809 0.978 0.798 CB 1.777 90 residues pruned to eliminate duplicates Z: 6 7.190 1.815 0.400 0.820 0.800 0.800 CA 1.198 6 residues pruned to eliminate duplicates Z: 91 85.771 2.468 0.659 0.802 0.978 0.789 CB 1.735 91 residues pruned to eliminate duplicates Z: 21 38.717 2.527 0.897 0.755 0.950 0.750 CB 1.514 21 residues pruned to eliminate duplicates Z: 76 84.059 2.573 0.738 0.780 0.947 0.853 CB 1.791 76 residues pruned to eliminate duplicates Z: 91 82.239 2.472 0.561 0.800 0.978 0.789 CB 1.767 91 residues pruned to eliminate duplicates Z: 47 61.995 2.487 0.764 0.745 0.935 0.783 CB 1.789 47 residues pruned to eliminate duplicates Z: 46 65.506 2.562 0.739 0.771 0.978 0.800 CB 1.763 46 residues pruned to eliminate duplicates Z: 90 89.646 2.502 0.703 0.801 0.966 0.820 CB 1.773 90 residues pruned to eliminate duplicates Z: 85 90.184 2.537 0.732 0.803 0.964 0.798 CB 1.783 85 residues pruned to eliminate duplicates Z: 46 61.056 2.553 0.634 0.776 0.956 0.800 CB 1.790 46 residues pruned to eliminate duplicates Z: 90 84.631 2.497 0.588 0.802 0.978 0.809 CB 1.778 90 residues pruned to eliminate duplicates Z: 90 80.647 2.480 0.603 0.798 0.944 0.831 CB 1.755 90 residues pruned to eliminate duplicates Z: 58 72.065 2.542 0.716 0.774 0.965 0.807 CB 1.780 58 residues pruned to eliminate duplicates Z: 46 61.625 2.559 0.676 0.771 0.956 0.800 CB 1.763 46 residues pruned to eliminate duplicates Z: 46 63.878 2.524 0.780 0.754 0.956 0.844 CB 1.769 46 residues pruned to eliminate duplicates Z: 91 80.205 2.479 0.531 0.806 0.967 0.811 CB 1.764 91 residues pruned to eliminate duplicates Z: 91 82.098 2.471 0.571 0.805 0.967 0.844 CB 1.767 91 residues pruned to eliminate duplicates Z: 92 78.532 2.449 0.595 0.789 0.945 0.813 CB 1.731 92 residues pruned to eliminate duplicates Z: 90 84.211 2.488 0.601 0.801 0.978 0.798 CB 1.762 90 residues pruned to eliminate duplicates Z: 92 82.463 2.447 0.643 0.791 0.967 0.747 CB 1.723 92 residues pruned to eliminate duplicates Z: 91 79.141 2.454 0.557 0.805 0.967 0.800 CB 1.731 91 residues pruned to eliminate duplicates Z: 90 80.785 2.486 0.572 0.805 0.955 0.843 CB 1.758 90 residues pruned to eliminate duplicates Z: 90 87.421 2.497 0.651 0.811 0.955 0.809 CB 1.794 90 residues pruned to eliminate duplicates Z: 123 85.724 2.354 0.625 0.788 0.951 0.770 CB 1.656 136 residues pruned to eliminate duplicates Z: 15 41.211 2.270 1.140 0.909 1.000 0.714 CB 1.609 15 residues pruned to eliminate duplicates Z: 90 89.480 2.478 0.709 0.815 0.966 0.820 CB 1.762 90 residues pruned to eliminate duplicates Z: 91 87.732 2.463 0.718 0.800 0.956 0.778 CB 1.760 91 residues pruned to eliminate duplicates Z: 91 84.342 2.463 0.626 0.800 0.978 0.822 CB 1.747 91 residues pruned to eliminate duplicates Z: 68 82.676 2.551 0.899 0.744 0.970 0.746 CB 1.728 68 residues pruned to eliminate duplicates Z: 91 94.001 2.478 0.812 0.797 0.967 0.822 CB 1.760 91 residues pruned to eliminate duplicates Z: 47 66.623 2.397 0.741 0.837 1.000 0.696 CB 1.760 47 residues pruned to eliminate duplicates Z: 91 89.976 2.461 0.732 0.798 0.978 0.756 CB 1.753 91 residues pruned to eliminate duplicates Z: 89 83.172 2.435 0.631 0.786 0.966 0.795 CB 1.797 89 residues pruned to eliminate duplicates Z: 16 44.673 2.359 1.397 0.790 1.000 0.733 CB 1.582 16 residues pruned to eliminate duplicates Z: 168 108.102 2.437 0.658 0.775 0.952 0.808 CB 1.706 168 residues pruned to eliminate duplicates Z: 91 87.636 2.451 0.751 0.792 0.967 0.744 CB 1.723 91 residues pruned to eliminate duplicates Z: 46 63.792 2.443 0.653 0.841 0.978 0.800 CB 1.796 46 residues pruned to eliminate duplicates Z: 75 87.044 2.562 0.850 0.774 0.959 0.743 CB 1.746 75 residues pruned to eliminate duplicates Z: 92 85.211 2.452 0.684 0.799 0.967 0.802 CB 1.722 92 residues pruned to eliminate duplicates Z: 73 88.574 2.562 0.892 0.769 0.972 0.708 CB 1.745 73 residues pruned to eliminate duplicates Z: 88 90.933 2.488 0.715 0.795 0.977 0.782 CB 1.807 88 residues pruned to eliminate duplicates Z: 98 84.822 2.428 0.696 0.791 0.959 0.804 CB 1.690 98 residues pruned to eliminate duplicates Z: 92 86.501 2.453 0.702 0.801 0.967 0.780 CB 1.726 92 residues pruned to eliminate duplicates Z: 90 86.161 2.504 0.630 0.807 0.966 0.798 CB 1.772 90 residues pruned to eliminate duplicates Z: 34 52.909 2.493 0.934 0.731 0.939 0.697 CB 1.651 34 residues pruned to eliminate duplicates Z: 32 60.860 2.613 1.046 0.762 0.935 0.677 CB 1.731 32 residues pruned to eliminate duplicates Z: 90 93.718 2.491 0.818 0.806 0.955 0.809 CB 1.759 90 residues pruned to eliminate duplicates Z: 91 92.278 2.471 0.773 0.799 0.967 0.800 CB 1.768 91 residues pruned to eliminate duplicates Z: 91 91.381 2.468 0.732 0.805 0.978 0.756 CB 1.766 91 residues pruned to eliminate duplicates Z: 47 68.525 2.404 0.776 0.848 1.000 0.826 CB 1.756 47 residues pruned to eliminate duplicates Z: 45 78.612 2.458 0.959 0.867 1.000 0.773 CB 1.801 45 residues pruned to eliminate duplicates Z: 91 100.018 2.471 0.924 0.804 0.978 0.744 CB 1.740 91 residues pruned to eliminate duplicates Z: 47 74.008 2.405 0.946 0.827 1.000 0.674 CB 1.756 47 residues pruned to eliminate duplicates Z: 46 75.956 2.445 1.009 0.842 0.978 0.667 CB 1.757 46 residues pruned to eliminate duplicates Z: 91 100.216 2.474 0.908 0.816 0.978 0.756 CB 1.740 91 residues pruned to eliminate duplicates Z: 92 92.306 2.449 0.828 0.794 0.967 0.714 CB 1.727 92 residues pruned to eliminate duplicates Z: 46 72.339 2.409 1.075 0.839 0.933 0.644 CB 1.727 46 residues pruned to eliminate duplicates Z: 49 75.178 2.297 1.197 0.815 0.979 0.521 CB 1.670 49 residues pruned to eliminate duplicates Z: 91 103.330 2.461 1.028 0.814 0.967 0.700 CB 1.719 91 residues pruned to eliminate duplicates Z: 33 70.855 2.371 1.118 0.895 1.000 0.750 CB 1.788 33 residues pruned to eliminate duplicates Z: 90 99.185 2.478 0.939 0.813 0.966 0.719 CB 1.725 90 residues pruned to eliminate duplicates Z: 46 86.700 2.424 1.283 0.842 1.000 0.667 CB 1.741 46 residues pruned to eliminate duplicates Z: 46 80.099 2.446 1.147 0.851 0.956 0.800 CB 1.761 46 residues pruned to eliminate duplicates Z: 90 101.632 2.439 1.015 0.796 0.955 0.753 CB 1.771 90 residues pruned to eliminate duplicates Z: 87 91.117 2.438 0.893 0.797 0.965 0.744 CB 1.701 87 residues pruned to eliminate duplicates 189 residues left after pruning, divided into chains as follows: A: 11 B: 10 C: 168 CC for partial structure against native data = 39.44 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.585, Connect. = 0.760 for dens.mod. cycle 1 = 0.300, Contrast = 0.668, Connect. = 0.789 for dens.mod. cycle 2 = 0.300, Contrast = 0.807, Connect. = 0.820 for dens.mod. cycle 3 = 0.300, Contrast = 0.823, Connect. = 0.823 for dens.mod. cycle 4 = 0.300, Contrast = 0.840, Connect. = 0.825 for dens.mod. cycle 5 = 0.300, Contrast = 0.848, Connect. = 0.826 for dens.mod. cycle 6 = 0.300, Contrast = 0.856, Connect. = 0.828 for dens.mod. cycle 7 = 0.300, Contrast = 0.861, Connect. = 0.829 for dens.mod. cycle 8 = 0.300, Contrast = 0.865, Connect. = 0.830 for dens.mod. cycle 9 = 0.300, Contrast = 0.868, Connect. = 0.830 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1162 peaks > 0.5 sigma used to seed fragment search Space for about 286 unique residues taking solvent into account 244 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 24 44.718 2.417 0.544 0.892 0.957 0.826 CB 1.877 B: 29 55.569 2.400 0.692 0.930 1.000 0.929 CB 1.809 C: 19 39.846 2.451 0.581 0.895 0.944 0.944 CB 1.840 19 residues pruned to eliminate duplicates D: 31 51.097 2.312 0.644 0.915 0.967 0.833 CB 1.794 30 residues pruned to eliminate duplicates E: 23 46.957 2.450 0.552 0.891 1.000 0.727 CB 1.893 23 residues pruned to eliminate duplicates F: 18 46.966 2.597 1.016 0.875 1.000 0.824 CB 1.583 G: 31 47.600 2.280 0.451 0.930 1.000 0.833 CB 1.837 31 residues pruned to eliminate duplicates H: 30 51.678 2.318 0.646 0.939 0.966 0.897 CB 1.810 I: 29 60.580 2.345 0.806 0.951 1.000 0.929 CB 1.863 29 residues pruned to eliminate duplicates J: 17 46.128 2.623 0.904 0.902 0.938 0.812 CB 1.756 K: 30 63.813 2.319 0.940 0.964 1.000 0.931 CB 1.799 30 residues pruned to eliminate duplicates L: 25 61.290 2.442 0.863 0.930 1.000 0.792 CB 1.923 25 residues pruned to eliminate duplicates M: 24 37.937 2.463 0.375 0.830 0.957 0.783 CB 1.835 24 residues pruned to eliminate duplicates N: 30 42.702 2.389 0.355 0.923 0.966 0.966 CB 1.783 30 residues pruned to eliminate duplicates O: 30 50.764 2.281 0.633 0.905 1.000 0.828 CB 1.801 30 residues pruned to eliminate duplicates P: 24 38.952 2.446 0.444 0.835 0.957 0.826 CB 1.800 24 residues pruned to eliminate duplicates Q: 31 44.521 2.321 0.456 0.942 0.967 0.900 CB 1.726 31 residues pruned to eliminate duplicates R: 24 41.058 2.373 0.509 0.889 0.957 0.783 CB 1.799 24 residues pruned to eliminate duplicates S: 17 38.757 2.584 0.698 0.892 1.000 0.875 CB 1.586 17 residues pruned to eliminate duplicates T: 17 31.954 2.534 0.477 0.896 0.938 0.938 CB 1.631 17 residues pruned to eliminate duplicates U: 21 47.544 2.627 0.496 0.886 0.950 0.700 CB 2.055 21 residues pruned to eliminate duplicates V: 15 31.202 2.194 0.619 0.817 1.000 0.786 CB 1.783 15 residues pruned to eliminate duplicates W: 30 45.583 2.356 0.438 0.950 1.000 0.931 CB 1.723 30 residues pruned to eliminate duplicates X: 30 54.184 2.363 0.734 0.924 0.931 0.793 CB 1.852 30 residues pruned to eliminate duplicates Y: 23 42.755 2.417 0.567 0.898 0.955 0.909 CB 1.802 23 residues pruned to eliminate duplicates Z: 15 40.656 2.262 0.969 0.918 1.000 0.929 CB 1.719 Z: 30 61.564 2.345 0.819 0.945 1.000 0.828 CB 1.854 30 residues pruned to eliminate duplicates Z: 30 38.590 2.280 0.281 0.955 1.000 1.000 CB 1.686 30 residues pruned to eliminate duplicates Z: 15 52.961 2.653 0.990 0.880 0.929 0.714 CB 2.093 15 residues pruned to eliminate duplicates Z: 30 44.500 2.348 0.346 0.938 1.000 0.931 CB 1.818 30 residues pruned to eliminate duplicates Z: 30 53.617 2.301 0.678 0.945 1.000 0.966 CB 1.785 30 residues pruned to eliminate duplicates Z: 16 42.038 2.612 0.815 0.922 1.000 0.933 CB 1.610 16 residues pruned to eliminate duplicates Z: 19 38.694 2.508 0.629 0.883 1.000 0.833 CB 1.615 19 residues pruned to eliminate duplicates Z: 19 35.968 2.449 0.839 0.848 0.889 0.722 CB 1.571 19 residues pruned to eliminate duplicates Z: 30 50.113 2.307 0.605 0.935 0.966 0.828 CB 1.814 30 residues pruned to eliminate duplicates Z: 29 49.117 2.309 0.512 0.960 1.000 0.893 CB 1.822 29 residues pruned to eliminate duplicates Z: 15 41.909 2.259 1.086 0.911 1.000 0.714 CB 1.685 15 residues pruned to eliminate duplicates Z: 30 67.487 2.335 0.972 0.924 1.000 0.862 CB 1.911 30 residues pruned to eliminate duplicates Z: 15 34.189 2.210 0.901 0.829 1.000 0.643 CB 1.636 15 residues pruned to eliminate duplicates Z: 18 52.025 2.619 1.128 0.928 0.941 0.882 CB 1.685 17 residues pruned to eliminate duplicates Z: 30 51.824 2.311 0.603 0.942 1.000 0.931 CB 1.802 30 residues pruned to eliminate duplicates Z: 24 42.580 2.389 0.473 0.879 0.957 0.696 CB 1.913 24 residues pruned to eliminate duplicates Z: 30 47.085 2.315 0.439 0.953 1.000 0.966 CB 1.807 30 residues pruned to eliminate duplicates Z: 31 56.790 2.257 0.846 0.947 1.000 0.867 CB 1.721 31 residues pruned to eliminate duplicates Z: 19 39.610 2.476 0.513 0.904 1.000 0.889 CB 1.775 19 residues pruned to eliminate duplicates Z: 18 48.564 2.580 1.019 0.908 1.000 0.882 CB 1.606 18 residues pruned to eliminate duplicates Z: 23 42.652 2.444 0.448 0.899 0.955 0.955 CB 1.925 23 residues pruned to eliminate duplicates Z: 30 51.859 2.350 0.604 0.951 1.000 0.828 CB 1.762 30 residues pruned to eliminate duplicates Z: 24 42.471 2.401 0.518 0.882 0.957 0.739 CB 1.838 24 residues pruned to eliminate duplicates Z: 24 43.429 2.409 0.576 0.893 0.957 0.870 CB 1.790 24 residues pruned to eliminate duplicates Z: 29 56.107 2.332 0.808 0.936 0.964 0.750 CB 1.817 29 residues pruned to eliminate duplicates Z: 15 49.791 2.286 1.201 0.941 1.000 0.714 CB 1.835 15 residues pruned to eliminate duplicates Z: 14 49.840 2.367 1.284 0.910 1.000 0.769 CB 1.813 14 residues pruned to eliminate duplicates Z: 23 37.576 2.359 0.586 0.909 0.909 0.818 CB 1.671 Z: 18 52.503 2.624 1.001 0.907 1.000 0.882 CB 1.724 18 residues pruned to eliminate duplicates Z: 33 52.895 2.268 0.784 0.926 0.969 0.812 CB 1.673 33 residues pruned to eliminate duplicates Z: 23 41.522 2.396 0.346 0.911 1.000 0.909 CB 1.944 23 residues pruned to eliminate duplicates Z: 29 58.716 2.415 0.730 0.960 0.964 0.786 CB 1.886 29 residues pruned to eliminate duplicates Z: 15 48.659 2.263 1.380 0.940 1.000 0.500 CB 1.677 15 residues pruned to eliminate duplicates Z: 18 34.934 2.552 0.476 0.896 0.941 0.882 CB 1.711 18 residues pruned to eliminate duplicates Z: 15 38.283 2.245 0.783 0.927 1.000 0.929 CB 1.791 15 residues pruned to eliminate duplicates Z: 30 55.975 2.299 0.822 0.939 0.966 0.759 CB 1.786 30 residues pruned to eliminate duplicates Z: 18 52.123 2.555 1.227 0.902 1.000 0.765 CB 1.585 18 residues pruned to eliminate duplicates Z: 13 30.906 2.281 0.800 0.903 1.000 0.833 CB 1.549 Z: 19 35.432 2.221 0.734 0.883 1.000 0.778 CB 1.568 19 residues pruned to eliminate duplicates Z: 25 36.698 2.249 0.558 0.872 0.958 0.792 CB 1.626 24 residues pruned to eliminate duplicates Z: 30 61.078 2.374 0.921 0.933 0.966 0.724 CB 1.798 30 residues pruned to eliminate duplicates Z: 18 50.313 2.588 1.135 0.892 1.000 1.000 CB 1.587 18 residues pruned to eliminate duplicates Z: 15 35.621 2.256 0.802 0.908 1.000 0.714 CB 1.663 15 residues pruned to eliminate duplicates Z: 24 38.984 2.358 0.523 0.919 0.913 0.870 CB 1.747 24 residues pruned to eliminate duplicates Z: 30 53.821 2.323 0.678 0.952 1.000 0.862 CB 1.766 30 residues pruned to eliminate duplicates Z: 19 45.745 2.512 0.862 0.893 1.000 0.889 CB 1.655 18 residues pruned to eliminate duplicates Z: 30 42.272 2.329 0.300 0.912 1.000 0.897 CB 1.836 30 residues pruned to eliminate duplicates Z: 19 38.314 2.413 0.722 0.880 1.000 0.889 CB 1.575 19 residues pruned to eliminate duplicates Z: 16 41.934 2.295 0.962 0.936 0.933 0.867 CB 1.793 16 residues pruned to eliminate duplicates Z: 24 44.913 2.440 0.558 0.864 0.957 0.826 CB 1.889 24 residues pruned to eliminate duplicates Z: 21 33.422 2.413 0.429 0.921 0.900 0.850 CB 1.695 21 residues pruned to eliminate duplicates Z: 18 35.268 2.476 0.622 0.916 0.941 0.882 CB 1.599 18 residues pruned to eliminate duplicates Z: 22 49.140 2.422 0.858 0.930 0.952 0.810 CB 1.749 24 residues pruned to eliminate duplicates Z: 17 37.022 2.613 0.531 0.894 0.938 0.875 CB 1.769 17 residues pruned to eliminate duplicates Z: 25 35.036 2.273 0.648 0.905 0.833 0.667 CB 1.631 25 residues pruned to eliminate duplicates Z: 24 34.617 2.325 0.280 0.862 1.000 0.870 CB 1.781 24 residues pruned to eliminate duplicates Z: 18 43.066 2.585 0.736 0.887 1.000 0.765 CB 1.679 18 residues pruned to eliminate duplicates Z: 30 63.625 2.324 0.928 0.934 1.000 0.862 CB 1.839 30 residues pruned to eliminate duplicates Z: 19 35.985 2.404 0.647 0.878 1.000 0.833 CB 1.553 19 residues pruned to eliminate duplicates Z: 15 34.747 2.054 0.910 0.939 1.000 0.857 CB 1.645 13 residues pruned to eliminate duplicates Z: 14 35.165 2.205 0.831 0.933 1.000 1.000 CB 1.685 15 residues pruned to eliminate duplicates Z: 30 54.990 2.302 0.811 0.942 0.966 0.931 CB 1.760 30 residues pruned to eliminate duplicates Z: 17 38.775 2.600 0.691 0.882 1.000 0.875 CB 1.596 17 residues pruned to eliminate duplicates Z: 14 32.410 2.131 0.865 0.888 1.000 0.846 CB 1.630 13 residues pruned to eliminate duplicates Z: 14 56.116 2.409 1.372 0.940 1.000 0.846 CB 1.892 15 residues pruned to eliminate duplicates Z: 22 42.626 2.396 0.608 0.936 1.000 0.905 CB 1.681 22 residues pruned to eliminate duplicates Z: 30 44.603 2.317 0.374 0.941 1.000 0.897 CB 1.805 30 residues pruned to eliminate duplicates Z: 18 38.081 2.565 0.690 0.865 1.000 0.824 CB 1.562 18 residues pruned to eliminate duplicates Z: 6 5.862 1.961 0.108 0.735 0.800 0.400 CB 1.221 Z: 18 38.718 2.540 0.785 0.907 0.941 0.941 CB 1.564 18 residues pruned to eliminate duplicates Z: 21 45.038 2.422 0.788 0.933 0.950 0.750 CB 1.708 21 residues pruned to eliminate duplicates Z: 23 40.136 2.457 0.514 0.878 0.955 0.909 CB 1.749 23 residues pruned to eliminate duplicates Z: 19 33.942 2.408 0.736 0.827 0.944 0.778 CB 1.527 19 residues pruned to eliminate duplicates Z: 25 39.616 2.263 0.751 0.880 0.917 0.625 CB 1.612 25 residues pruned to eliminate duplicates Z: 23 37.389 2.445 0.233 0.910 1.000 0.909 CB 1.876 23 residues pruned to eliminate duplicates Z: 19 35.942 2.436 0.792 0.880 0.944 0.833 CB 1.489 19 residues pruned to eliminate duplicates Z: 22 45.681 2.385 0.861 0.922 0.952 0.619 CB 1.659 22 residues pruned to eliminate duplicates Z: 30 58.134 2.336 0.748 0.930 1.000 0.828 CB 1.850 30 residues pruned to eliminate duplicates Z: 23 41.511 2.433 0.427 0.876 0.955 0.818 CB 1.941 23 residues pruned to eliminate duplicates Z: 16 28.747 1.926 0.975 0.883 1.000 0.733 CB 1.411 16 residues pruned to eliminate duplicates Z: 21 32.575 2.390 0.405 0.916 0.900 0.800 CB 1.701 21 residues pruned to eliminate duplicates Z: 30 58.821 2.277 0.876 0.920 1.000 0.793 CB 1.801 30 residues pruned to eliminate duplicates Z: 17 55.108 2.610 1.211 0.911 1.000 0.812 CB 1.693 17 residues pruned to eliminate duplicates Z: 20 37.008 2.383 1.022 0.637 0.947 0.474 CB 1.636 20 residues pruned to eliminate duplicates Z: 17 49.684 2.554 1.173 0.907 1.000 0.688 CB 1.590 17 residues pruned to eliminate duplicates Z: 22 33.752 2.373 0.313 0.928 0.952 0.762 CB 1.738 22 residues pruned to eliminate duplicates Z: 21 53.597 2.459 0.862 0.936 1.000 0.900 CB 1.823 20 residues pruned to eliminate duplicates Z: 30 43.248 2.355 0.330 0.931 0.966 0.862 CB 1.856 30 residues pruned to eliminate duplicates Z: 14 36.704 2.314 1.041 0.851 1.000 0.769 CB 1.596 15 residues pruned to eliminate duplicates Z: 15 29.914 2.121 0.633 0.920 1.000 0.857 CB 1.626 15 residues pruned to eliminate duplicates Z: 30 63.374 2.312 0.937 0.924 1.000 0.759 CB 1.845 30 residues pruned to eliminate duplicates Z: 29 63.675 2.420 0.978 0.949 1.000 0.643 CB 1.735 29 residues pruned to eliminate duplicates Z: 25 48.585 2.248 0.955 0.907 0.958 0.792 CB 1.673 25 residues pruned to eliminate duplicates Z: 31 55.671 2.296 0.888 0.933 0.967 0.667 CB 1.692 31 residues pruned to eliminate duplicates Z: 24 33.415 2.455 0.199 0.834 0.957 0.913 CB 1.856 24 residues pruned to eliminate duplicates Z: 25 42.401 2.492 0.404 0.843 0.958 0.792 CB 1.922 25 residues pruned to eliminate duplicates Z: 14 33.984 2.114 1.154 0.874 1.000 0.692 CB 1.507 14 residues pruned to eliminate duplicates Z: 24 36.202 2.297 0.567 0.911 0.913 0.783 CB 1.628 24 residues pruned to eliminate duplicates Z: 20 30.942 2.353 0.480 0.843 1.000 0.895 CB 1.518 20 residues pruned to eliminate duplicates Z: 21 39.892 2.301 0.572 0.921 1.000 0.850 CB 1.735 21 residues pruned to eliminate duplicates Z: 14 35.081 2.128 0.830 0.938 1.000 0.923 CB 1.739 15 residues pruned to eliminate duplicates Z: 30 44.437 2.253 0.451 0.941 1.000 0.931 CB 1.752 30 residues pruned to eliminate duplicates Z: 98 80.685 2.420 0.626 0.787 0.938 0.753 CB 1.723 108 residues pruned to eliminate duplicates Z: 14 32.159 2.228 0.631 0.921 1.000 0.923 CB 1.727 14 residues pruned to eliminate duplicates Z: 28 52.465 2.352 0.659 0.947 1.000 0.889 CB 1.788 28 residues pruned to eliminate duplicates Z: 24 39.133 2.454 0.315 0.908 0.957 0.870 CB 1.877 24 residues pruned to eliminate duplicates Z: 24 37.312 2.323 0.377 0.878 1.000 0.826 CB 1.765 24 residues pruned to eliminate duplicates Z: 21 46.475 2.348 0.870 0.946 0.950 0.900 CB 1.723 21 residues pruned to eliminate duplicates Z: 29 63.551 2.376 0.915 0.922 1.000 0.821 CB 1.857 29 residues pruned to eliminate duplicates Z: 18 47.416 2.593 1.045 0.887 0.941 0.765 CB 1.661 18 residues pruned to eliminate duplicates Z: 22 43.070 2.269 0.945 0.919 0.905 0.857 CB 1.659 22 residues pruned to eliminate duplicates Z: 16 31.764 1.917 1.102 0.927 1.000 0.800 CB 1.426 16 residues pruned to eliminate duplicates Z: 24 45.527 2.320 0.855 0.905 0.957 0.783 CB 1.641 22 residues pruned to eliminate duplicates Z: 30 72.216 2.328 1.209 0.952 1.000 0.759 CB 1.795 30 residues pruned to eliminate duplicates Z: 30 57.152 2.283 0.908 0.932 1.000 0.793 CB 1.702 30 residues pruned to eliminate duplicates Z: 24 32.455 2.271 0.380 0.902 0.913 0.783 CB 1.687 24 residues pruned to eliminate duplicates Z: 31 58.809 2.301 0.903 0.939 1.000 0.767 CB 1.704 31 residues pruned to eliminate duplicates Z: 21 54.535 2.412 1.152 0.940 0.950 0.700 CB 1.718 21 residues pruned to eliminate duplicates Z: 21 43.821 2.327 0.639 0.928 1.000 0.950 CB 1.799 21 residues pruned to eliminate duplicates Z: 18 36.225 2.524 0.779 0.891 0.941 0.824 CB 1.494 18 residues pruned to eliminate duplicates Z: 14 41.202 2.206 1.224 0.948 1.000 1.000 CB 1.609 14 residues pruned to eliminate duplicates Z: 15 32.210 2.086 0.809 0.922 0.929 0.857 CB 1.728 15 residues pruned to eliminate duplicates Z: 30 44.012 2.308 0.392 0.944 0.966 0.931 CB 1.825 30 residues pruned to eliminate duplicates Z: 39 39.422 2.281 0.794 0.702 0.868 0.658 CB 1.497 34 residues pruned to eliminate duplicates Z: 30 44.169 2.274 0.477 0.942 1.000 0.966 CB 1.693 30 residues pruned to eliminate duplicates Z: 15 33.498 2.233 0.648 0.932 1.000 0.929 CB 1.699 15 residues pruned to eliminate duplicates Z: 21 29.139 2.257 0.250 0.926 1.000 0.750 CB 1.620 21 residues pruned to eliminate duplicates Z: 22 45.852 2.394 0.782 0.935 0.952 0.762 CB 1.716 22 residues pruned to eliminate duplicates Z: 21 46.286 2.393 0.872 0.907 1.000 0.900 CB 1.643 21 residues pruned to eliminate duplicates Z: 17 38.168 2.505 0.545 0.927 1.000 0.938 CB 1.728 17 residues pruned to eliminate duplicates Z: 9 14.520 2.215 0.567 0.898 1.000 0.750 CB 1.058 6 residues pruned to eliminate duplicates Z: 30 62.824 2.332 0.950 0.924 1.000 0.828 CB 1.802 30 residues pruned to eliminate duplicates Z: 31 62.721 2.302 0.987 0.904 0.967 0.667 CB 1.845 31 residues pruned to eliminate duplicates Z: 28 65.266 2.407 0.992 0.954 1.000 0.852 CB 1.802 28 residues pruned to eliminate duplicates Z: 6 3.349 1.591 0.689 0.400 0.600 0.600 CB 1.032 Z: 28 69.472 2.367 1.204 0.953 1.000 0.630 CB 1.764 28 residues pruned to eliminate duplicates Z: 17 39.104 2.551 0.461 0.943 1.000 1.000 CB 1.817 17 residues pruned to eliminate duplicates Z: 30 69.467 2.321 1.158 0.952 1.000 0.793 CB 1.773 30 residues pruned to eliminate duplicates Z: 30 40.746 2.314 0.837 0.739 0.897 0.621 CB 1.602 30 residues pruned to eliminate duplicates Z: 31 38.205 2.243 0.219 0.944 1.000 0.967 CB 1.767 31 residues pruned to eliminate duplicates Z: 30 65.454 2.305 1.069 0.927 1.000 0.793 CB 1.786 30 residues pruned to eliminate duplicates Z: 30 70.956 2.331 1.166 0.955 1.000 0.897 CB 1.794 30 residues pruned to eliminate duplicates Z: 29 56.825 2.383 0.840 0.938 0.964 0.893 CB 1.766 29 residues pruned to eliminate duplicates Z: 18 47.459 2.596 0.780 0.900 1.000 0.941 CB 1.780 18 residues pruned to eliminate duplicates Z: 25 68.596 2.417 1.301 0.945 0.958 0.667 CB 1.818 25 residues pruned to eliminate duplicates Z: 14 29.504 2.144 0.550 0.928 1.000 0.923 CA 1.724 14 residues pruned to eliminate duplicates Z: 14 28.401 2.136 0.567 0.890 1.000 0.846 CB 1.693 14 residues pruned to eliminate duplicates Z: 23 36.399 2.295 0.592 0.903 0.955 0.818 CB 1.586 23 residues pruned to eliminate duplicates Z: 9 9.269 1.702 0.404 0.851 1.000 0.875 CB 1.015 Z: 30 40.907 2.271 0.337 0.934 1.000 0.966 CB 1.746 30 residues pruned to eliminate duplicates Z: 30 60.490 2.318 0.965 0.935 0.966 0.793 CB 1.781 30 residues pruned to eliminate duplicates Z: 14 29.743 2.153 0.700 0.945 1.000 1.000 CB 1.560 14 residues pruned to eliminate duplicates Z: 22 55.419 2.274 1.160 0.942 1.000 0.905 CB 1.708 22 residues pruned to eliminate duplicates Z: 21 50.824 2.439 0.853 0.925 1.000 0.850 CB 1.764 21 residues pruned to eliminate duplicates Z: 18 32.993 2.466 0.480 0.892 1.000 0.824 CB 1.575 18 residues pruned to eliminate duplicates Z: 15 43.701 2.300 0.942 0.940 1.000 1.000 CB 1.816 15 residues pruned to eliminate duplicates Z: 30 66.232 2.341 1.066 0.933 1.000 0.828 CB 1.774 30 residues pruned to eliminate duplicates Z: 29 65.172 2.394 1.020 0.940 1.000 0.679 CB 1.769 29 residues pruned to eliminate duplicates Z: 30 65.173 2.343 1.079 0.927 0.966 0.724 CB 1.804 30 residues pruned to eliminate duplicates Z: 22 30.555 2.455 0.602 0.762 0.905 0.810 CB 1.484 22 residues pruned to eliminate duplicates Z: 9 9.075 1.689 0.392 0.863 1.000 0.625 CB 1.001 9 residues pruned to eliminate duplicates Z: 30 42.143 2.365 0.360 0.945 0.966 0.897 CB 1.745 30 residues pruned to eliminate duplicates Z: 30 70.897 2.318 1.227 0.962 1.000 0.828 CB 1.745 30 residues pruned to eliminate duplicates Z: 16 25.166 2.021 0.500 0.886 1.000 1.000 CB 1.546 16 residues pruned to eliminate duplicates Z: 61 61.100 2.496 0.633 0.724 0.933 0.717 CB 1.694 61 residues pruned to eliminate duplicates Z: 19 55.784 2.447 1.389 0.899 1.000 0.722 CB 1.609 19 residues pruned to eliminate duplicates Z: 16 23.367 1.904 0.661 0.919 0.933 0.800 CB 1.440 16 residues pruned to eliminate duplicates Z: 9 4.866 1.787 0.230 0.713 0.750 0.500 CB 0.860 9 residues pruned to eliminate duplicates Z: 8 10.382 1.760 0.569 0.865 1.000 0.571 CB 1.042 8 residues pruned to eliminate duplicates Z: 27 28.946 2.109 0.260 0.816 1.000 0.846 CB 1.623 27 residues pruned to eliminate duplicates Z: 36 58.917 2.599 0.631 0.740 0.971 0.829 CB 1.950 36 residues pruned to eliminate duplicates Z: 9 15.063 2.039 0.573 0.714 1.000 0.625 CB 1.368 9 residues pruned to eliminate duplicates Z: 13 44.078 2.235 1.463 0.947 1.000 0.417 CB 1.597 13 residues pruned to eliminate duplicates Z: 8 10.495 1.765 0.514 0.867 1.000 0.571 CB 1.086 8 residues pruned to eliminate duplicates Z: 35 43.497 2.436 0.747 0.665 0.912 0.735 CB 1.651 38 residues pruned to eliminate duplicates Z: 23 37.606 2.457 0.847 0.750 0.909 0.773 CB 1.556 23 residues pruned to eliminate duplicates Z: 30 73.581 2.296 1.301 0.957 1.000 0.690 CB 1.775 30 residues pruned to eliminate duplicates Z: 10 14.863 2.082 0.297 0.732 1.000 0.889 CB 1.489 10 residues pruned to eliminate duplicates Z: 30 66.970 2.300 1.108 0.924 1.000 0.828 CB 1.800 30 residues pruned to eliminate duplicates Z: 19 39.576 2.492 0.656 0.899 0.944 0.833 CB 1.710 19 residues pruned to eliminate duplicates Z: 31 39.378 2.333 0.755 0.714 0.900 0.733 CB 1.607 31 residues pruned to eliminate duplicates Z: 16 30.961 2.383 0.907 0.752 0.867 0.800 CB 1.621 Z: 28 60.810 2.397 1.011 0.956 0.963 0.778 CB 1.732 28 residues pruned to eliminate duplicates Z: 23 66.954 2.558 1.038 0.869 1.000 0.864 CB 2.000 22 residues pruned to eliminate duplicates Z: 29 69.744 2.374 1.090 0.965 0.964 0.893 CB 1.881 29 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 12 9.629 1.640 0.419 0.667 1.000 0.636 CB 1.069 8 residues pruned to eliminate duplicates Z: 11 11.160 1.839 0.330 0.686 1.000 0.800 CB 1.216 12 residues pruned to eliminate duplicates Z: 11 9.630 1.616 0.398 0.699 0.900 0.600 CB 1.249 11 residues pruned to eliminate duplicates Z: 85 73.609 2.416 0.823 0.718 0.940 0.643 CB 1.591 85 residues pruned to eliminate duplicates Z: 9 8.390 1.733 0.572 0.869 0.750 0.375 CB 1.060 9 residues pruned to eliminate duplicates Z: 12 12.564 1.795 0.598 0.617 1.000 0.636 CB 1.183 12 residues pruned to eliminate duplicates Z: 8 10.875 1.757 0.671 0.870 1.000 0.714 CB 1.022 8 residues pruned to eliminate duplicates Z: 8 11.340 1.806 0.519 0.906 1.000 0.714 CB 1.111 8 residues pruned to eliminate duplicates Z: 99 72.978 2.431 0.457 0.751 0.959 0.776 CB 1.735 99 residues pruned to eliminate duplicates Z: 8 14.735 2.047 0.767 0.576 1.000 0.857 CA 1.432 7 residues pruned to eliminate duplicates Z: 10 25.187 2.269 0.983 0.855 1.000 0.667 CB 1.377 9 residues pruned to eliminate duplicates Z: 7 18.917 2.253 0.739 0.862 1.000 0.833 CA 1.448 7 residues pruned to eliminate duplicates Z: 9 10.369 2.275 0.613 0.470 0.750 0.625 CA 1.373 12 residues pruned to eliminate duplicates Z: 7 10.643 1.941 0.833 0.848 1.000 0.833 CB 0.906 7 residues pruned to eliminate duplicates Z: 103 73.546 2.354 0.669 0.750 0.922 0.745 CB 1.609 101 residues pruned to eliminate duplicates Z: 7 6.626 1.931 0.408 0.785 1.000 0.500 CB 0.774 7 residues pruned to eliminate duplicates Z: 91 84.708 2.480 0.586 0.811 0.978 0.722 CB 1.770 91 residues pruned to eliminate duplicates Z: 91 83.168 2.488 0.548 0.807 0.989 0.800 CB 1.761 91 residues pruned to eliminate duplicates Z: 168 103.005 2.412 0.649 0.768 0.940 0.731 CB 1.681 168 residues pruned to eliminate duplicates Z: 46 69.478 2.569 0.842 0.776 0.978 0.778 CB 1.754 46 residues pruned to eliminate duplicates Z: 24 49.794 2.445 0.649 0.847 0.957 0.696 CB 1.999 24 residues pruned to eliminate duplicates Z: 23 41.962 2.462 0.450 0.874 0.955 0.727 CB 1.910 23 residues pruned to eliminate duplicates Z: 90 89.165 2.497 0.687 0.807 0.966 0.809 CB 1.776 90 residues pruned to eliminate duplicates Z: 45 71.850 2.579 0.879 0.789 0.977 0.773 CB 1.774 45 residues pruned to eliminate duplicates Z: 23 38.850 2.449 0.588 0.862 0.909 0.773 CB 1.721 23 residues pruned to eliminate duplicates Z: 48 62.159 2.492 0.780 0.745 0.957 0.702 CB 1.716 48 residues pruned to eliminate duplicates Z: 47 60.829 2.536 0.672 0.753 0.978 0.761 CB 1.725 47 residues pruned to eliminate duplicates Z: 27 38.837 2.377 0.487 0.744 0.923 0.731 CB 1.877 27 residues pruned to eliminate duplicates Z: 76 81.364 2.588 0.644 0.774 0.973 0.827 CB 1.782 76 residues pruned to eliminate duplicates Z: 46 61.398 2.553 0.685 0.766 0.933 0.822 CB 1.800 46 residues pruned to eliminate duplicates Z: 179 101.455 2.361 0.650 0.750 0.933 0.736 CB 1.674 179 residues pruned to eliminate duplicates Z: 124 92.562 2.479 0.609 0.765 0.951 0.748 CB 1.738 124 residues pruned to eliminate duplicates Z: 46 60.922 2.566 0.610 0.774 0.978 0.778 CB 1.766 46 residues pruned to eliminate duplicates Z: 91 76.630 2.464 0.485 0.793 0.978 0.800 CB 1.745 91 residues pruned to eliminate duplicates Z: 90 83.601 2.496 0.588 0.803 0.978 0.843 CB 1.755 90 residues pruned to eliminate duplicates Z: 22 47.335 2.527 0.549 0.914 0.952 0.810 CB 1.960 22 residues pruned to eliminate duplicates Z: 91 81.991 2.486 0.566 0.802 0.967 0.800 CB 1.765 91 residues pruned to eliminate duplicates Z: 92 83.606 2.474 0.628 0.796 0.967 0.791 CB 1.737 92 residues pruned to eliminate duplicates Z: 8 7.324 1.793 0.520 0.475 0.857 0.714 CA 1.215 8 residues pruned to eliminate duplicates Z: 66 68.157 2.521 0.696 0.736 0.938 0.769 CB 1.704 66 residues pruned to eliminate duplicates Z: 61 51.678 2.315 0.614 0.682 0.950 0.783 CB 1.590 61 residues pruned to eliminate duplicates Z: 71 79.347 2.578 0.667 0.769 0.971 0.771 CB 1.789 71 residues pruned to eliminate duplicates Z: 48 57.207 2.525 0.557 0.745 0.979 0.787 CB 1.741 48 residues pruned to eliminate duplicates Z: 46 63.218 2.536 0.665 0.775 0.978 0.844 CB 1.791 46 residues pruned to eliminate duplicates Z: 167 105.008 2.426 0.621 0.777 0.952 0.807 CB 1.705 167 residues pruned to eliminate duplicates Z: 91 83.134 2.495 0.590 0.811 0.956 0.844 CB 1.763 91 residues pruned to eliminate duplicates Z: 44 62.873 2.557 0.667 0.792 0.953 0.814 CB 1.826 44 residues pruned to eliminate duplicates Z: 92 90.526 2.470 0.703 0.795 0.978 0.813 CB 1.781 92 residues pruned to eliminate duplicates Z: 44 69.646 2.593 0.718 0.814 0.977 0.884 CB 1.857 44 residues pruned to eliminate duplicates Z: 90 88.296 2.512 0.705 0.801 0.944 0.798 CB 1.779 90 residues pruned to eliminate duplicates Z: 57 57.511 2.476 0.659 0.695 0.911 0.750 CB 1.718 57 residues pruned to eliminate duplicates Z: 99 81.689 2.435 0.561 0.772 0.980 0.776 CB 1.742 99 residues pruned to eliminate duplicates Z: 20 46.343 2.430 0.989 0.877 0.947 0.895 CB 1.687 20 residues pruned to eliminate duplicates Z: 91 89.314 2.493 0.684 0.804 0.967 0.789 CB 1.779 91 residues pruned to eliminate duplicates Z: 91 87.990 2.495 0.606 0.810 0.989 0.811 CB 1.787 91 residues pruned to eliminate duplicates Z: 51 60.661 2.474 0.765 0.696 0.960 0.760 CB 1.711 51 residues pruned to eliminate duplicates Z: 76 87.604 2.592 0.771 0.774 0.960 0.773 CB 1.802 76 residues pruned to eliminate duplicates Z: 90 89.422 2.514 0.650 0.812 0.966 0.831 CB 1.804 90 residues pruned to eliminate duplicates Z: 91 85.894 2.472 0.624 0.803 0.978 0.811 CB 1.770 91 residues pruned to eliminate duplicates Z: 90 87.375 2.501 0.602 0.814 0.978 0.854 CB 1.800 90 residues pruned to eliminate duplicates Z: 164 107.121 2.433 0.658 0.776 0.951 0.767 CB 1.714 164 residues pruned to eliminate duplicates Z: 105 85.104 2.382 0.687 0.768 0.971 0.750 CB 1.686 105 residues pruned to eliminate duplicates Z: 91 85.081 2.493 0.577 0.815 0.967 0.822 CB 1.795 91 residues pruned to eliminate duplicates Z: 91 79.797 2.483 0.584 0.797 0.944 0.800 CB 1.746 91 residues pruned to eliminate duplicates Z: 166 106.036 2.418 0.624 0.772 0.958 0.812 CB 1.726 166 residues pruned to eliminate duplicates Z: 71 86.658 2.587 0.848 0.768 0.957 0.786 CB 1.786 71 residues pruned to eliminate duplicates Z: 91 83.041 2.482 0.588 0.806 0.967 0.811 CB 1.760 91 residues pruned to eliminate duplicates Z: 91 89.006 2.485 0.695 0.804 0.978 0.789 CB 1.747 91 residues pruned to eliminate duplicates Z: 47 62.142 2.397 0.636 0.826 1.000 0.761 CB 1.762 47 residues pruned to eliminate duplicates Z: 92 88.406 2.454 0.692 0.800 0.978 0.846 CB 1.755 92 residues pruned to eliminate duplicates Z: 91 87.382 2.495 0.645 0.811 0.967 0.867 CB 1.770 91 residues pruned to eliminate duplicates Z: 91 82.224 2.489 0.585 0.806 0.967 0.822 CB 1.740 91 residues pruned to eliminate duplicates Z: 91 88.235 2.489 0.702 0.798 0.967 0.811 CB 1.749 91 residues pruned to eliminate duplicates Z: 123 90.184 2.388 0.607 0.791 0.967 0.795 CB 1.704 123 residues pruned to eliminate duplicates Z: 127 94.875 2.461 0.711 0.756 0.929 0.730 CB 1.720 127 residues pruned to eliminate duplicates Z: 82 66.574 2.399 0.696 0.749 0.889 0.728 CB 1.638 82 residues pruned to eliminate duplicates Z: 168 111.881 2.430 0.697 0.788 0.958 0.766 CB 1.701 168 residues pruned to eliminate duplicates Z: 91 94.552 2.478 0.810 0.813 0.967 0.822 CB 1.751 91 residues pruned to eliminate duplicates Z: 47 57.071 2.445 0.530 0.828 0.978 0.739 CB 1.732 47 residues pruned to eliminate duplicates Z: 90 93.888 2.510 0.734 0.811 0.978 0.775 CB 1.784 90 residues pruned to eliminate duplicates Z: 15 27.518 2.331 0.802 0.844 0.857 0.571 CB 1.520 15 residues pruned to eliminate duplicates Z: 90 93.769 2.515 0.709 0.806 0.989 0.843 CB 1.791 90 residues pruned to eliminate duplicates Z: 30 36.338 2.310 0.149 0.953 1.000 1.000 CB 1.750 30 residues pruned to eliminate duplicates Z: 90 88.354 2.513 0.694 0.808 0.955 0.809 CB 1.761 90 residues pruned to eliminate duplicates Z: 47 63.158 2.410 0.684 0.828 0.978 0.804 CB 1.766 47 residues pruned to eliminate duplicates Z: 167 109.785 2.442 0.660 0.790 0.946 0.783 CB 1.723 167 residues pruned to eliminate duplicates Z: 145 95.331 2.386 0.694 0.770 0.931 0.757 CB 1.664 145 residues pruned to eliminate duplicates Z: 165 106.395 2.422 0.704 0.780 0.933 0.750 CB 1.686 165 residues pruned to eliminate duplicates Z: 91 97.776 2.502 0.817 0.813 0.978 0.789 CB 1.766 91 residues pruned to eliminate duplicates Z: 31 45.354 2.338 0.506 0.929 0.967 0.867 CB 1.702 31 residues pruned to eliminate duplicates Z: 90 90.232 2.475 0.738 0.802 0.966 0.809 CB 1.768 90 residues pruned to eliminate duplicates Z: 91 93.778 2.493 0.802 0.812 0.956 0.844 CB 1.754 91 residues pruned to eliminate duplicates Z: 91 96.002 2.480 0.871 0.812 0.967 0.733 CB 1.719 91 residues pruned to eliminate duplicates Z: 118 88.837 2.317 0.717 0.792 0.966 0.744 CB 1.655 118 residues pruned to eliminate duplicates Z: 79 80.950 2.431 0.866 0.771 0.949 0.654 CB 1.675 79 residues pruned to eliminate duplicates Z: 91 97.291 2.482 0.868 0.817 0.956 0.756 CB 1.758 91 residues pruned to eliminate duplicates Z: 29 65.842 2.369 0.950 0.933 1.000 0.857 CB 1.880 29 residues pruned to eliminate duplicates Z: 91 99.733 2.488 0.889 0.812 0.978 0.711 CB 1.744 91 residues pruned to eliminate duplicates Z: 48 70.536 2.402 0.953 0.827 0.957 0.766 CB 1.726 48 residues pruned to eliminate duplicates Z: 49 68.167 2.369 0.969 0.810 0.958 0.750 CB 1.680 49 residues pruned to eliminate duplicates Z: 169 121.007 2.435 0.806 0.787 0.964 0.774 CB 1.711 169 residues pruned to eliminate duplicates Z: 91 106.031 2.499 0.966 0.819 0.978 0.800 CB 1.764 91 residues pruned to eliminate duplicates Z: 90 99.394 2.504 0.914 0.812 0.955 0.764 CB 1.754 90 residues pruned to eliminate duplicates Z: 28 67.442 2.430 0.958 0.959 1.000 0.667 CB 1.870 28 residues pruned to eliminate duplicates Z: 165 117.606 2.419 0.819 0.768 0.945 0.750 CB 1.740 165 residues pruned to eliminate duplicates Z: 123 107.906 2.387 0.915 0.805 0.959 0.762 CB 1.708 123 residues pruned to eliminate duplicates Z: 77 71.078 2.352 0.737 0.769 0.934 0.737 CB 1.682 77 residues pruned to eliminate duplicates Z: 77 65.008 2.372 0.603 0.768 0.908 0.789 CB 1.704 77 residues pruned to eliminate duplicates Z: 25 48.791 2.251 1.049 0.923 0.958 0.792 CB 1.584 41 residues pruned to eliminate duplicates Z: 50 58.905 2.451 0.960 0.739 0.918 0.653 CB 1.540 50 residues pruned to eliminate duplicates Z: 89 88.534 2.417 0.933 0.779 0.943 0.773 CB 1.675 89 residues pruned to eliminate duplicates Z: 95 85.085 2.393 0.853 0.786 0.936 0.723 CB 1.644 95 residues pruned to eliminate duplicates Z: 30 40.654 2.496 0.873 0.634 0.862 0.517 CB 1.652 30 residues pruned to eliminate duplicates Z: 92 79.561 2.381 0.751 0.782 0.945 0.747 CB 1.651 92 residues pruned to eliminate duplicates Z: 95 83.716 2.382 0.789 0.777 0.957 0.723 CB 1.658 95 residues pruned to eliminate duplicates Z: 62 60.021 2.408 0.756 0.746 0.902 0.721 CB 1.617 62 residues pruned to eliminate duplicates Z: 51 59.056 2.444 0.913 0.720 0.900 0.600 CB 1.626 51 residues pruned to eliminate duplicates Z: 76 63.214 2.344 0.659 0.750 0.893 0.760 CB 1.681 76 residues pruned to eliminate duplicates Z: 97 80.469 2.368 0.800 0.756 0.917 0.729 CB 1.674 97 residues pruned to eliminate duplicates Z: 94 77.086 2.397 0.686 0.777 0.925 0.763 CB 1.675 94 residues pruned to eliminate duplicates Z: 94 82.582 2.391 0.770 0.780 0.957 0.753 CB 1.652 94 residues pruned to eliminate duplicates Z: 93 83.045 2.415 0.744 0.792 0.946 0.761 CB 1.684 93 residues pruned to eliminate duplicates Z: 46 61.452 2.464 0.873 0.748 0.956 0.733 CB 1.664 46 residues pruned to eliminate duplicates Z: 51 60.882 2.459 0.928 0.728 0.900 0.700 CB 1.644 51 residues pruned to eliminate duplicates Z: 94 81.954 2.398 0.750 0.780 0.946 0.774 CB 1.672 94 residues pruned to eliminate duplicates Z: 95 80.452 2.381 0.746 0.780 0.936 0.766 CB 1.666 95 residues pruned to eliminate duplicates Z: 93 77.968 2.402 0.608 0.782 0.967 0.761 CB 1.697 93 residues pruned to eliminate duplicates Z: 93 76.095 2.390 0.683 0.797 0.913 0.837 CB 1.666 93 residues pruned to eliminate duplicates Z: 93 82.527 2.406 0.753 0.791 0.946 0.717 CB 1.672 93 residues pruned to eliminate duplicates Z: 88 83.062 2.440 0.752 0.781 0.954 0.759 CB 1.706 88 residues pruned to eliminate duplicates Z: 93 80.540 2.407 0.688 0.780 0.957 0.750 CB 1.689 93 residues pruned to eliminate duplicates Z: 94 80.162 2.400 0.753 0.782 0.914 0.774 CB 1.686 94 residues pruned to eliminate duplicates Z: 93 79.170 2.406 0.659 0.796 0.957 0.783 CB 1.668 93 residues pruned to eliminate duplicates Z: 88 70.228 2.327 0.728 0.740 0.931 0.759 CB 1.622 88 residues pruned to eliminate duplicates Z: 74 68.561 2.364 0.749 0.750 0.918 0.740 CB 1.692 74 residues pruned to eliminate duplicates Z: 92 86.837 2.396 0.849 0.789 0.956 0.791 CB 1.666 92 residues pruned to eliminate duplicates Z: 93 88.512 2.413 0.824 0.790 0.967 0.761 CB 1.681 93 residues pruned to eliminate duplicates Z: 95 84.264 2.391 0.796 0.794 0.936 0.809 CB 1.670 95 residues pruned to eliminate duplicates Z: 95 81.005 2.375 0.853 0.746 0.904 0.713 CB 1.685 95 residues pruned to eliminate duplicates Z: 92 83.678 2.398 0.717 0.794 0.956 0.780 CB 1.722 92 residues pruned to eliminate duplicates Z: 92 80.580 2.389 0.687 0.795 0.956 0.758 CB 1.693 92 residues pruned to eliminate duplicates Z: 95 77.871 2.358 0.717 0.777 0.947 0.777 CB 1.640 95 residues pruned to eliminate duplicates Z: 93 83.949 2.394 0.780 0.794 0.946 0.772 CB 1.679 93 residues pruned to eliminate duplicates Z: 94 84.834 2.393 0.758 0.789 0.968 0.731 CB 1.676 94 residues pruned to eliminate duplicates Z: 94 85.630 2.395 0.795 0.791 0.957 0.774 CB 1.672 94 residues pruned to eliminate duplicates Z: 45 60.471 2.281 0.838 0.845 0.977 0.841 CB 1.654 45 residues pruned to eliminate duplicates Z: 92 88.131 2.414 0.847 0.794 0.934 0.769 CB 1.714 92 residues pruned to eliminate duplicates Z: 47 55.343 2.288 0.705 0.823 0.957 0.783 CB 1.653 47 residues pruned to eliminate duplicates Z: 91 84.141 2.411 0.778 0.798 0.944 0.767 CB 1.688 91 residues pruned to eliminate duplicates Z: 94 86.279 2.389 0.864 0.781 0.946 0.720 CB 1.658 94 residues pruned to eliminate duplicates Z: 87 87.239 2.442 0.835 0.785 0.942 0.791 CB 1.735 87 residues pruned to eliminate duplicates Z: 78 85.834 2.456 0.885 0.777 0.961 0.727 CB 1.721 78 residues pruned to eliminate duplicates Z: 33 42.525 2.263 0.464 0.858 0.969 0.781 CB 1.724 33 residues pruned to eliminate duplicates Z: 31 46.141 2.310 0.482 0.870 1.000 0.900 CB 1.797 31 residues pruned to eliminate duplicates Z: 32 48.953 2.306 0.599 0.874 1.000 0.935 CB 1.736 32 residues pruned to eliminate duplicates Z: 30 49.802 2.335 0.549 0.888 1.000 0.897 CB 1.842 30 residues pruned to eliminate duplicates Z: 94 86.311 2.402 0.813 0.782 0.968 0.742 CB 1.656 94 residues pruned to eliminate duplicates Z: 45 51.103 2.204 0.692 0.801 0.955 0.773 CB 1.664 45 residues pruned to eliminate duplicates Z: 32 48.364 2.298 0.546 0.886 1.000 0.871 CB 1.764 32 residues pruned to eliminate duplicates Z: 32 52.106 2.306 0.721 0.857 0.968 0.806 CB 1.796 32 residues pruned to eliminate duplicates Z: 48 61.573 2.249 0.935 0.802 0.979 0.638 CB 1.619 48 residues pruned to eliminate duplicates Z: 31 57.654 2.347 0.787 0.881 1.000 0.833 CB 1.817 31 residues pruned to eliminate duplicates Z: 33 54.995 2.271 0.857 0.882 0.969 0.844 CB 1.722 33 residues pruned to eliminate duplicates Z: 95 87.579 2.383 0.953 0.770 0.915 0.649 CB 1.671 95 residues pruned to eliminate duplicates Z: 31 65.198 2.348 1.018 0.918 1.000 0.900 CB 1.772 31 residues pruned to eliminate duplicates Z: 94 92.546 2.391 1.015 0.794 0.946 0.710 CB 1.627 94 residues pruned to eliminate duplicates Z: 95 93.664 2.384 0.992 0.780 0.968 0.723 CB 1.641 95 residues pruned to eliminate duplicates Z: 33 58.669 2.254 1.025 0.854 0.969 0.844 CB 1.732 33 residues pruned to eliminate duplicates Z: 32 59.094 2.304 0.917 0.890 1.000 0.774 CB 1.729 32 residues pruned to eliminate duplicates Z: 33 60.571 2.245 1.024 0.888 1.000 0.688 CB 1.698 33 residues pruned to eliminate duplicates Z: 96 94.250 2.372 1.091 0.783 0.916 0.737 CB 1.659 96 residues pruned to eliminate duplicates Z: 95 93.856 2.401 0.974 0.782 0.947 0.755 CB 1.682 95 residues pruned to eliminate duplicates Z: 91 90.170 2.415 0.928 0.780 0.933 0.689 CB 1.709 91 residues pruned to eliminate duplicates Z: 93 89.091 2.339 1.020 0.755 0.946 0.609 CB 1.656 93 residues pruned to eliminate duplicates Z: 94 94.210 2.402 1.038 0.790 0.946 0.720 CB 1.635 94 residues pruned to eliminate duplicates Z: 91 100.741 2.410 1.099 0.799 0.956 0.656 CB 1.692 92 residues pruned to eliminate duplicates Z: 30 74.508 2.321 1.308 0.947 1.000 0.586 CB 1.786 29 residues pruned to eliminate duplicates Z: 30 77.889 2.354 1.338 0.961 1.000 0.931 CB 1.799 30 residues pruned to eliminate duplicates Z: 30 68.460 2.296 1.296 0.941 0.966 0.586 CB 1.733 30 residues pruned to eliminate duplicates Z: 30 74.312 2.313 1.291 0.951 1.000 0.621 CB 1.795 30 residues pruned to eliminate duplicates Z: 94 100.712 2.403 1.095 0.795 0.957 0.699 CB 1.673 94 residues pruned to eliminate duplicates Z: 30 70.755 2.324 1.208 0.954 1.000 0.759 CB 1.761 30 residues pruned to eliminate duplicates 191 residues left after pruning, divided into chains as follows: A: 12 B: 11 C: 168 CC for partial structure against native data = 40.15 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.588, Connect. = 0.761 for dens.mod. cycle 1 = 0.300, Contrast = 0.670, Connect. = 0.790 for dens.mod. cycle 2 = 0.300, Contrast = 0.808, Connect. = 0.819 for dens.mod. cycle 3 = 0.300, Contrast = 0.822, Connect. = 0.822 for dens.mod. cycle 4 = 0.300, Contrast = 0.839, Connect. = 0.825 for dens.mod. cycle 5 = 0.300, Contrast = 0.846, Connect. = 0.826 for dens.mod. cycle 6 = 0.300, Contrast = 0.854, Connect. = 0.828 for dens.mod. cycle 7 = 0.300, Contrast = 0.858, Connect. = 0.828 for dens.mod. cycle 8 = 0.300, Contrast = 0.862, Connect. = 0.829 for dens.mod. cycle 9 = 0.300, Contrast = 0.865, Connect. = 0.829 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1163 peaks > 0.5 sigma used to seed fragment search Space for about 286 unique residues taking solvent into account 247 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 23 48.840 2.518 0.580 0.880 1.000 0.818 CB 1.896 B: 19 44.423 2.425 0.930 0.875 1.000 0.833 CB 1.626 C: 30 47.790 2.368 0.457 0.940 1.000 0.793 CB 1.786 D: 30 35.705 2.334 0.195 0.941 0.931 0.862 CB 1.772 29 residues pruned to eliminate duplicates E: 16 43.746 2.487 0.680 0.889 1.000 0.800 CB 1.946 19 residues pruned to eliminate duplicates F: 30 54.755 2.317 0.679 0.944 1.000 0.931 CB 1.810 G: 30 53.730 2.298 0.703 0.945 1.000 0.931 CB 1.764 30 residues pruned to eliminate duplicates H: 18 43.232 2.594 0.848 0.902 0.941 0.882 CB 1.658 I: 30 47.361 2.351 0.424 0.939 1.000 0.897 CB 1.825 28 residues pruned to eliminate duplicates J: 30 53.039 2.291 0.683 0.942 1.000 0.931 CB 1.771 30 residues pruned to eliminate duplicates K: 23 44.097 2.441 0.555 0.916 1.000 0.909 CB 1.749 23 residues pruned to eliminate duplicates L: 31 52.449 2.310 0.727 0.930 0.967 0.867 CB 1.737 30 residues pruned to eliminate duplicates M: 30 50.205 2.309 0.549 0.931 1.000 0.931 CB 1.822 30 residues pruned to eliminate duplicates N: 23 66.134 2.421 1.077 0.938 1.000 0.682 CB 1.950 30 residues pruned to eliminate duplicates O: 23 45.645 2.498 0.574 0.888 0.955 0.727 CB 1.868 23 residues pruned to eliminate duplicates P: 30 53.925 2.308 0.717 0.949 1.000 0.828 CB 1.744 30 residues pruned to eliminate duplicates Q: 25 44.367 2.358 0.603 0.869 0.958 0.750 CB 1.826 23 residues pruned to eliminate duplicates R: 17 40.502 2.610 0.553 0.906 1.000 0.875 CB 1.776 17 residues pruned to eliminate duplicates S: 29 37.308 2.429 0.151 0.940 0.964 0.893 CB 1.816 30 residues pruned to eliminate duplicates T: 30 52.150 2.306 0.670 0.937 1.000 0.966 CB 1.750 30 residues pruned to eliminate duplicates U: 30 47.934 2.379 0.496 0.946 0.966 0.931 CB 1.792 30 residues pruned to eliminate duplicates V: 28 52.481 2.447 0.469 0.955 1.000 0.815 CB 1.930 29 residues pruned to eliminate duplicates W: 30 56.233 2.310 0.757 0.939 1.000 0.828 CB 1.787 30 residues pruned to eliminate duplicates X: 29 61.307 2.403 0.798 0.945 1.000 0.821 CB 1.855 30 residues pruned to eliminate duplicates Y: 17 34.925 2.628 0.362 0.916 1.000 0.875 CB 1.723 17 residues pruned to eliminate duplicates Z: 30 56.995 2.286 0.905 0.930 1.000 0.828 CB 1.700 23 residues pruned to eliminate duplicates Z: 30 44.463 2.330 0.364 0.947 1.000 0.966 CB 1.796 29 residues pruned to eliminate duplicates Z: 30 64.477 2.323 0.999 0.938 1.000 0.862 CB 1.793 30 residues pruned to eliminate duplicates Z: 23 41.138 2.442 0.486 0.895 0.955 0.864 CB 1.815 23 residues pruned to eliminate duplicates Z: 30 48.667 2.312 0.507 0.928 1.000 0.897 CB 1.816 30 residues pruned to eliminate duplicates Z: 15 41.289 2.245 1.103 0.874 1.000 0.714 CB 1.701 Z: 15 38.706 2.267 0.902 0.917 1.000 0.929 CB 1.693 15 residues pruned to eliminate duplicates Z: 29 56.170 2.344 0.754 0.947 1.000 0.857 CB 1.784 29 residues pruned to eliminate duplicates Z: 30 50.875 2.321 0.560 0.950 1.000 0.931 CB 1.800 30 residues pruned to eliminate duplicates Z: 17 34.452 2.594 0.559 0.892 0.938 0.875 CB 1.632 17 residues pruned to eliminate duplicates Z: 18 38.870 2.571 0.464 0.904 1.000 0.882 CB 1.784 18 residues pruned to eliminate duplicates Z: 15 41.343 2.281 1.076 0.906 1.000 0.714 CB 1.659 15 residues pruned to eliminate duplicates Z: 18 51.337 2.626 0.930 0.913 1.000 0.765 CB 1.739 18 residues pruned to eliminate duplicates Z: 30 45.399 2.303 0.453 0.947 0.966 0.897 CB 1.804 30 residues pruned to eliminate duplicates Z: 31 62.046 2.283 0.991 0.926 0.967 0.767 CB 1.808 31 residues pruned to eliminate duplicates Z: 18 39.228 2.487 0.825 0.878 0.941 0.882 CB 1.616 17 residues pruned to eliminate duplicates Z: 30 49.324 2.307 0.577 0.959 1.000 0.966 CB 1.726 30 residues pruned to eliminate duplicates Z: 19 45.573 2.429 0.967 0.893 1.000 1.000 CB 1.614 19 residues pruned to eliminate duplicates Z: 18 47.088 2.600 0.928 0.889 1.000 0.824 CB 1.640 19 residues pruned to eliminate duplicates Z: 17 34.312 2.527 0.532 0.874 1.000 0.938 CB 1.613 17 residues pruned to eliminate duplicates Z: 17 37.838 2.623 0.578 0.892 1.000 0.875 CB 1.642 17 residues pruned to eliminate duplicates Z: 30 64.342 2.362 0.964 0.939 0.966 0.759 CB 1.854 30 residues pruned to eliminate duplicates Z: 23 41.037 2.499 0.396 0.875 0.955 0.864 CB 1.910 23 residues pruned to eliminate duplicates Z: 29 47.410 2.405 0.507 0.939 0.964 0.857 CB 1.782 29 residues pruned to eliminate duplicates Z: 17 41.532 2.579 0.678 0.886 1.000 0.875 CB 1.731 17 residues pruned to eliminate duplicates Z: 14 42.936 2.331 1.064 0.920 1.000 0.692 CB 1.743 14 residues pruned to eliminate duplicates Z: 17 51.224 2.614 0.979 0.923 1.000 0.938 CB 1.740 17 residues pruned to eliminate duplicates Z: 23 45.364 2.495 0.581 0.880 0.955 0.818 CB 1.861 23 residues pruned to eliminate duplicates Z: 24 46.362 2.495 0.573 0.843 0.957 0.739 CB 1.918 24 residues pruned to eliminate duplicates Z: 30 47.180 2.314 0.552 0.944 0.966 0.897 CB 1.749 30 residues pruned to eliminate duplicates Z: 24 44.845 2.486 0.499 0.872 0.957 0.696 CB 1.912 24 residues pruned to eliminate duplicates Z: 15 45.702 2.279 1.269 0.917 1.000 0.714 CB 1.667 15 residues pruned to eliminate duplicates Z: 30 62.704 2.347 0.926 0.943 1.000 0.655 CB 1.786 29 residues pruned to eliminate duplicates Z: 23 42.937 2.532 0.462 0.876 0.955 0.818 CB 1.882 23 residues pruned to eliminate duplicates Z: 28 60.740 2.400 0.794 0.953 1.000 0.889 CB 1.868 28 residues pruned to eliminate duplicates Z: 24 49.667 2.412 0.606 0.902 1.000 0.783 CB 1.908 25 residues pruned to eliminate duplicates Z: 15 41.809 2.283 1.064 0.915 1.000 0.714 CB 1.676 15 residues pruned to eliminate duplicates Z: 21 36.927 2.316 0.794 0.892 0.950 0.850 CB 1.503 21 residues pruned to eliminate duplicates Z: 30 58.030 2.358 0.802 0.931 0.966 0.862 CB 1.835 30 residues pruned to eliminate duplicates Z: 21 34.451 2.294 0.615 0.916 0.900 0.900 CB 1.632 Z: 16 29.732 2.116 0.696 0.924 1.000 0.933 CB 1.502 15 residues pruned to eliminate duplicates Z: 23 43.428 2.393 0.615 0.912 0.955 0.818 CB 1.778 23 residues pruned to eliminate duplicates Z: 23 46.513 2.531 0.463 0.873 1.000 0.864 CB 1.951 23 residues pruned to eliminate duplicates Z: 17 48.456 2.566 1.111 0.898 1.000 0.938 CB 1.600 18 residues pruned to eliminate duplicates Z: 30 59.819 2.325 0.840 0.938 1.000 0.897 CB 1.806 30 residues pruned to eliminate duplicates Z: 25 33.676 2.253 0.432 0.905 0.917 0.708 CB 1.655 24 residues pruned to eliminate duplicates Z: 17 39.619 2.579 0.672 0.905 1.000 0.938 CB 1.634 17 residues pruned to eliminate duplicates Z: 18 53.321 2.582 1.181 0.903 1.000 0.941 CB 1.637 18 residues pruned to eliminate duplicates Z: 6 7.880 2.100 0.036 0.675 0.800 0.800 C 1.723 5 residues pruned to eliminate duplicates Z: 24 38.820 2.294 0.542 0.920 0.957 0.826 CB 1.684 23 residues pruned to eliminate duplicates Z: 24 33.029 2.173 0.592 0.869 0.913 0.696 CB 1.593 24 residues pruned to eliminate duplicates Z: 24 41.629 2.322 0.694 0.907 0.913 0.652 CB 1.717 24 residues pruned to eliminate duplicates Z: 18 48.444 2.527 0.991 0.909 1.000 0.765 CB 1.657 18 residues pruned to eliminate duplicates Z: 31 41.765 2.307 0.447 0.926 0.933 0.867 CB 1.716 31 residues pruned to eliminate duplicates Z: 7 17.841 2.173 0.861 0.801 0.833 0.500 CB 1.662 Z: 24 35.606 2.268 0.657 0.900 0.913 0.826 CB 1.546 24 residues pruned to eliminate duplicates Z: 23 43.466 2.430 0.404 0.908 1.000 0.909 CB 1.929 23 residues pruned to eliminate duplicates Z: 13 23.025 2.236 0.249 0.946 1.000 1.000 CB 1.646 Z: 25 35.210 2.297 0.482 0.911 0.875 0.750 CB 1.709 25 residues pruned to eliminate duplicates Z: 24 42.904 2.433 0.447 0.901 0.957 0.739 CB 1.896 24 residues pruned to eliminate duplicates Z: 17 35.100 2.623 0.498 0.882 0.938 0.938 CB 1.723 17 residues pruned to eliminate duplicates Z: 6 8.637 1.702 0.504 0.788 1.000 0.800 CA 1.172 Z: 20 47.750 2.377 1.024 0.941 0.947 0.895 CB 1.668 23 residues pruned to eliminate duplicates Z: 16 34.551 2.277 0.746 0.910 0.933 0.800 CB 1.705 16 residues pruned to eliminate duplicates Z: 14 37.059 2.154 1.011 0.929 1.000 0.846 CB 1.661 13 residues pruned to eliminate duplicates Z: 25 63.242 2.453 0.976 0.962 0.958 0.833 CB 1.901 25 residues pruned to eliminate duplicates Z: 21 41.932 2.598 0.327 0.904 0.950 0.850 CB 2.039 21 residues pruned to eliminate duplicates Z: 30 44.697 2.278 0.485 0.942 0.966 0.897 CB 1.763 30 residues pruned to eliminate duplicates Z: 14 54.894 2.424 1.305 0.935 1.000 0.615 CB 1.899 16 residues pruned to eliminate duplicates Z: 30 56.370 2.294 0.753 0.952 1.000 0.931 CB 1.793 30 residues pruned to eliminate duplicates Z: 23 44.762 2.395 0.711 0.931 0.909 0.818 CB 1.791 23 residues pruned to eliminate duplicates Z: 25 43.223 2.334 0.647 0.886 0.958 0.708 CB 1.728 21 residues pruned to eliminate duplicates Z: 18 40.572 2.582 0.531 0.911 1.000 0.882 CB 1.764 18 residues pruned to eliminate duplicates Z: 29 61.943 2.391 0.886 0.958 0.964 0.750 CB 1.847 29 residues pruned to eliminate duplicates Z: 23 45.843 2.495 0.518 0.890 0.955 0.773 CB 1.946 23 residues pruned to eliminate duplicates Z: 14 29.013 2.199 0.637 0.898 0.923 0.846 CB 1.732 14 residues pruned to eliminate duplicates Z: 29 44.570 2.318 0.430 0.915 1.000 0.786 CB 1.795 29 residues pruned to eliminate duplicates Z: 30 65.030 2.302 1.060 0.947 1.000 0.931 CB 1.760 30 residues pruned to eliminate duplicates Z: 19 43.770 2.463 0.908 0.869 1.000 0.778 CB 1.603 19 residues pruned to eliminate duplicates Z: 22 39.113 2.248 0.893 0.915 0.905 0.762 CB 1.566 22 residues pruned to eliminate duplicates Z: 24 46.774 2.358 0.910 0.844 0.957 0.652 CB 1.684 24 residues pruned to eliminate duplicates Z: 63 74.565 2.540 0.802 0.751 0.952 0.710 CB 1.737 56 residues pruned to eliminate duplicates Z: 30 49.792 2.343 0.498 0.950 1.000 1.000 CB 1.816 30 residues pruned to eliminate duplicates Z: 19 48.305 2.453 1.024 0.906 1.000 0.833 CB 1.631 19 residues pruned to eliminate duplicates Z: 25 28.940 2.259 0.289 0.882 0.875 0.708 CB 1.678 25 residues pruned to eliminate duplicates Z: 25 32.393 2.222 0.419 0.889 0.917 0.750 CB 1.646 25 residues pruned to eliminate duplicates Z: 30 61.223 2.341 0.972 0.951 0.966 0.621 CB 1.758 30 residues pruned to eliminate duplicates Z: 32 57.425 2.246 0.866 0.938 1.000 0.677 CB 1.711 32 residues pruned to eliminate duplicates Z: 24 44.738 2.523 0.473 0.854 0.957 0.783 CB 1.938 24 residues pruned to eliminate duplicates Z: 14 23.601 2.277 0.364 0.903 1.000 1.000 CB 1.502 14 residues pruned to eliminate duplicates Z: 17 34.416 2.374 0.524 0.847 0.938 0.750 CB 1.883 17 residues pruned to eliminate duplicates Z: 21 51.755 2.365 1.070 0.933 0.950 0.750 CB 1.737 21 residues pruned to eliminate duplicates Z: 13 39.691 2.248 1.252 0.949 1.000 0.917 CB 1.562 13 residues pruned to eliminate duplicates Z: 14 32.659 2.178 0.678 0.925 1.000 1.000 CB 1.740 14 residues pruned to eliminate duplicates Z: 24 48.192 2.403 0.822 0.879 0.913 0.739 CB 1.822 24 residues pruned to eliminate duplicates Z: 17 48.924 2.645 0.863 0.919 1.000 0.812 CB 1.750 17 residues pruned to eliminate duplicates Z: 30 58.576 2.305 0.833 0.943 1.000 0.966 CB 1.783 30 residues pruned to eliminate duplicates Z: 30 49.266 2.309 0.585 0.941 1.000 0.759 CB 1.734 30 residues pruned to eliminate duplicates Z: 14 42.161 2.140 1.269 0.933 1.000 0.462 CB 1.680 14 residues pruned to eliminate duplicates Z: 14 32.720 2.210 0.678 0.931 1.000 0.923 CB 1.710 14 residues pruned to eliminate duplicates Z: 20 34.588 2.354 0.731 0.837 0.895 0.684 CB 1.627 20 residues pruned to eliminate duplicates Z: 25 33.905 2.269 0.319 0.920 0.958 0.792 CB 1.699 25 residues pruned to eliminate duplicates Z: 23 45.052 2.385 0.474 0.922 1.000 0.864 CB 1.921 23 residues pruned to eliminate duplicates Z: 24 43.479 2.245 1.087 0.910 0.913 0.609 CB 1.502 24 residues pruned to eliminate duplicates Z: 90 90.591 2.507 0.667 0.821 0.966 0.820 CB 1.800 93 residues pruned to eliminate duplicates Z: 30 62.259 2.302 1.033 0.929 1.000 0.793 CB 1.728 30 residues pruned to eliminate duplicates Z: 25 38.001 2.300 0.333 0.887 1.000 0.958 CB 1.824 25 residues pruned to eliminate duplicates Z: 21 36.530 2.271 0.766 0.917 0.900 0.700 CB 1.597 21 residues pruned to eliminate duplicates Z: 23 37.516 2.405 0.461 0.903 0.955 0.864 CB 1.700 23 residues pruned to eliminate duplicates Z: 30 67.908 2.328 1.075 0.957 1.000 0.828 CB 1.791 30 residues pruned to eliminate duplicates Z: 30 61.865 2.329 0.900 0.941 1.000 0.690 CB 1.802 30 residues pruned to eliminate duplicates 8 1.800 1.414 0.587 0.271 0.857 0.571 CB 0.459 ? Z: 24 37.786 2.378 0.334 0.899 1.000 0.913 CB 1.775 24 residues pruned to eliminate duplicates Z: 30 52.381 2.307 0.864 0.927 0.966 0.759 CB 1.641 30 residues pruned to eliminate duplicates Z: 14 24.424 2.167 0.278 0.916 1.000 0.846 CB 1.728 14 residues pruned to eliminate duplicates Z: 21 39.534 2.315 0.505 0.935 1.000 0.950 CB 1.769 21 residues pruned to eliminate duplicates Z: 14 29.021 2.246 0.505 0.902 1.000 0.846 CB 1.699 14 residues pruned to eliminate duplicates Z: 23 45.435 2.367 0.676 0.935 0.955 0.864 CB 1.783 23 residues pruned to eliminate duplicates Z: 31 60.284 2.270 1.015 0.950 1.000 0.900 CB 1.659 31 residues pruned to eliminate duplicates Z: 14 33.145 2.118 1.190 0.921 1.000 0.769 CB 1.395 14 residues pruned to eliminate duplicates Z: 6 8.385 1.903 0.471 0.771 0.800 0.600 CA 1.318 6 residues pruned to eliminate duplicates Z: 29 45.022 2.347 0.397 0.944 1.000 0.964 CB 1.798 29 residues pruned to eliminate duplicates Z: 13 38.672 2.252 1.186 0.941 1.000 0.833 CB 1.574 13 residues pruned to eliminate duplicates Z: 64 73.866 2.512 0.884 0.747 0.937 0.730 CB 1.683 64 residues pruned to eliminate duplicates Z: 23 36.188 2.349 0.692 0.852 0.864 0.773 CB 1.663 23 residues pruned to eliminate duplicates Z: 30 45.387 2.292 0.518 0.940 1.000 0.862 CB 1.682 30 residues pruned to eliminate duplicates Z: 30 61.379 2.284 0.977 0.943 1.000 0.655 CB 1.749 30 residues pruned to eliminate duplicates Z: 14 41.119 2.449 0.727 0.909 1.000 0.769 CB 1.914 14 residues pruned to eliminate duplicates Z: 18 34.668 2.310 0.407 0.925 1.000 0.941 CB 1.817 18 residues pruned to eliminate duplicates Z: 15 32.331 2.017 0.941 0.927 1.000 0.429 CB 1.547 15 residues pruned to eliminate duplicates Z: 33 42.475 2.352 0.710 0.691 0.906 0.562 CB 1.730 35 residues pruned to eliminate duplicates Z: 29 42.387 2.335 0.783 0.784 0.929 0.679 CB 1.614 29 residues pruned to eliminate duplicates Z: 24 37.208 2.326 0.411 0.930 0.913 0.870 CB 1.811 24 residues pruned to eliminate duplicates Z: 30 50.246 2.239 0.811 0.926 1.000 0.759 CB 1.614 30 residues pruned to eliminate duplicates Z: 14 49.627 2.316 1.362 0.914 1.000 0.615 CB 1.780 14 residues pruned to eliminate duplicates Z: 14 38.697 2.199 1.010 0.912 1.000 0.846 CB 1.720 14 residues pruned to eliminate duplicates Z: 30 46.674 2.288 0.410 0.925 1.000 0.897 CB 1.885 30 residues pruned to eliminate duplicates Z: 30 58.827 2.310 0.940 0.930 1.000 0.655 CB 1.705 30 residues pruned to eliminate duplicates Z: 30 67.774 2.299 1.198 0.950 1.000 0.655 CB 1.719 30 residues pruned to eliminate duplicates Z: 8 10.406 1.759 0.479 0.850 1.000 0.714 CB 1.119 Z: 28 66.091 2.477 0.920 0.954 0.963 0.741 CB 1.909 28 residues pruned to eliminate duplicates Z: 17 36.245 2.606 0.595 0.891 0.938 0.875 CB 1.671 17 residues pruned to eliminate duplicates Z: 29 68.636 2.369 1.172 0.964 0.964 0.643 CB 1.785 29 residues pruned to eliminate duplicates Z: 30 58.070 2.326 0.794 0.936 0.966 0.862 CB 1.864 30 residues pruned to eliminate duplicates Z: 30 66.528 2.341 1.143 0.942 0.966 0.862 CB 1.768 30 residues pruned to eliminate duplicates Z: 29 64.329 2.352 1.064 0.926 0.964 0.571 CB 1.821 29 residues pruned to eliminate duplicates Z: 44 46.728 2.431 0.644 0.724 0.860 0.698 CB 1.693 46 residues pruned to eliminate duplicates Z: 30 40.852 2.299 0.284 0.924 1.000 0.966 CB 1.804 30 residues pruned to eliminate duplicates Z: 78 81.482 2.440 1.004 0.747 0.922 0.688 CB 1.652 73 residues pruned to eliminate duplicates Z: 23 43.770 2.374 0.698 0.909 0.955 0.727 CB 1.722 23 residues pruned to eliminate duplicates Z: 30 36.819 2.256 0.219 0.945 1.000 0.897 CB 1.721 30 residues pruned to eliminate duplicates Z: 32 26.408 2.022 0.473 0.676 0.935 0.742 CB 1.447 26 residues pruned to eliminate duplicates Z: 30 68.119 2.300 1.136 0.934 1.000 0.828 CB 1.795 30 residues pruned to eliminate duplicates Z: 17 38.637 2.590 0.549 0.863 1.000 0.688 CB 1.767 17 residues pruned to eliminate duplicates Z: 28 61.734 2.378 0.914 0.953 1.000 0.926 CB 1.797 28 residues pruned to eliminate duplicates Z: 29 68.805 2.416 1.054 0.929 0.964 0.786 CB 1.901 29 residues pruned to eliminate duplicates Z: 11 13.045 1.982 0.732 0.843 0.700 0.300 CB 1.279 11 residues pruned to eliminate duplicates Z: 24 36.059 2.432 0.260 0.850 1.000 0.783 CB 1.816 24 residues pruned to eliminate duplicates Z: 8 8.472 1.762 0.425 0.824 0.857 0.714 CB 1.124 8 residues pruned to eliminate duplicates Z: 16 23.027 2.025 0.380 0.837 1.000 0.933 CB 1.592 16 residues pruned to eliminate duplicates Z: 9 20.206 2.120 0.933 0.794 0.875 0.625 CB 1.539 9 residues pruned to eliminate duplicates Z: 65 65.681 2.393 0.601 0.815 0.953 0.828 CB 1.710 65 residues pruned to eliminate duplicates Z: 33 38.328 2.294 0.781 0.692 0.875 0.625 CB 1.590 33 residues pruned to eliminate duplicates Z: 16 33.057 2.085 0.781 0.914 1.000 0.933 CB 1.626 16 residues pruned to eliminate duplicates Z: 8 9.196 1.745 0.296 0.845 1.000 0.714 CB 1.143 8 residues pruned to eliminate duplicates Z: 21 40.652 2.385 0.741 0.923 0.900 0.750 CB 1.710 21 residues pruned to eliminate duplicates Z: 23 40.061 2.340 0.784 0.881 0.909 0.682 CB 1.630 23 residues pruned to eliminate duplicates Z: 40 49.783 2.421 0.572 0.716 0.923 0.846 CB 1.866 40 residues pruned to eliminate duplicates Z: 37 30.900 2.222 0.215 0.708 0.917 0.722 CB 1.722 53 residues pruned to eliminate duplicates Z: 16 17.441 1.859 0.433 0.875 0.933 0.867 CB 1.316 16 residues pruned to eliminate duplicates Z: 30 62.368 2.274 1.236 0.940 0.931 0.483 CB 1.698 30 residues pruned to eliminate duplicates Z: 27 40.306 2.249 0.334 0.915 1.000 0.962 CB 1.862 27 residues pruned to eliminate duplicates Z: 30 48.165 2.189 0.930 0.931 0.897 0.724 CB 1.651 30 residues pruned to eliminate duplicates Z: 30 66.444 2.345 1.037 0.935 0.966 0.862 CB 1.864 30 residues pruned to eliminate duplicates Z: 30 70.645 2.329 1.183 0.947 1.000 0.690 CB 1.783 30 residues pruned to eliminate duplicates Z: 18 38.776 2.435 0.876 0.882 1.000 0.765 CB 1.489 18 residues pruned to eliminate duplicates Z: 63 74.805 2.531 0.780 0.746 0.984 0.758 CB 1.720 63 residues pruned to eliminate duplicates Z: 24 44.196 2.326 0.729 0.928 0.957 0.696 CB 1.677 24 residues pruned to eliminate duplicates Z: 29 73.846 2.332 1.335 0.950 1.000 0.679 CB 1.768 29 residues pruned to eliminate duplicates Z: 29 66.823 2.336 1.084 0.951 1.000 0.929 CB 1.789 29 residues pruned to eliminate duplicates Z: 30 63.644 2.315 0.955 0.921 1.000 0.759 CB 1.838 30 residues pruned to eliminate duplicates Z: 8 9.214 1.725 0.508 0.868 1.000 0.714 CB 0.979 8 residues pruned to eliminate duplicates Z: 14 28.019 2.253 0.570 0.815 1.000 0.846 CB 1.671 14 residues pruned to eliminate duplicates Z: 32 41.685 2.260 0.418 0.875 1.000 1.000 CB 1.698 32 residues pruned to eliminate duplicates Z: 24 47.975 2.293 1.056 0.931 0.913 0.522 CB 1.625 24 residues pruned to eliminate duplicates Z: 34 47.112 2.436 0.797 0.694 0.939 0.697 CB 1.670 34 residues pruned to eliminate duplicates Z: 14 34.701 2.091 1.255 0.899 1.000 0.462 CB 1.459 14 residues pruned to eliminate duplicates Z: 7 4.395 1.491 0.821 0.731 0.833 0.333 CB 0.644 7 residues pruned to eliminate duplicates Z: 21 40.258 2.197 1.092 0.923 0.950 0.550 CB 1.448 21 residues pruned to eliminate duplicates Z: 19 53.387 2.436 1.231 0.899 1.000 0.667 CB 1.655 19 residues pruned to eliminate duplicates Z: 35 57.436 2.583 0.605 0.731 1.000 0.794 CB 1.929 49 residues pruned to eliminate duplicates Z: 20 47.885 2.414 0.990 0.875 1.000 0.789 CB 1.663 20 residues pruned to eliminate duplicates Z: 16 25.063 2.079 0.846 0.731 0.933 0.667 CB 1.468 16 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 12 10.435 1.728 0.565 0.711 0.909 0.818 CB 1.057 Z: 12 14.376 1.665 0.598 0.702 1.000 0.636 CB 1.356 11 residues pruned to eliminate duplicates Z: 9 8.439 1.732 0.704 0.809 0.750 0.500 CB 1.030 9 residues pruned to eliminate duplicates Z: 61 44.812 2.313 0.443 0.689 0.917 0.733 CB 1.590 74 residues pruned to eliminate duplicates Z: 62 51.492 2.333 0.699 0.673 0.902 0.672 CB 1.573 62 residues pruned to eliminate duplicates Z: 12 14.339 1.858 0.634 0.614 1.000 0.727 CB 1.278 Z: 9 13.020 1.749 0.597 0.907 1.000 0.875 CB 1.171 9 residues pruned to eliminate duplicates Z: 8 10.089 1.774 0.614 0.879 0.857 0.571 CB 1.127 8 residues pruned to eliminate duplicates Z: 11 14.678 1.893 0.597 0.677 1.000 0.700 CB 1.305 11 residues pruned to eliminate duplicates Z: 10 15.184 2.196 0.613 0.523 0.889 0.556 CA 1.571 10 residues pruned to eliminate duplicates Z: 10 17.129 2.030 0.433 0.853 1.000 0.667 CB 1.451 9 residues pruned to eliminate duplicates Z: 8 14.329 1.881 0.312 0.818 1.000 0.571 CB 1.666 7 residues pruned to eliminate duplicates Z: 21 34.058 2.440 0.244 0.898 1.000 0.850 CB 1.793 21 residues pruned to eliminate duplicates Z: 24 36.903 2.456 0.273 0.875 0.957 0.913 CB 1.872 24 residues pruned to eliminate duplicates Z: 35 35.563 2.188 0.531 0.707 0.971 0.735 CB 1.553 33 residues pruned to eliminate duplicates Z: 21 38.160 2.421 0.315 0.919 1.000 0.950 CB 1.889 21 residues pruned to eliminate duplicates Z: 31 51.612 2.481 0.619 0.716 1.000 0.667 CB 1.930 31 residues pruned to eliminate duplicates Z: 93 81.391 2.434 0.636 0.781 0.957 0.804 CB 1.740 93 residues pruned to eliminate duplicates Z: 99 82.489 2.451 0.606 0.779 0.929 0.776 CB 1.781 99 residues pruned to eliminate duplicates Z: 98 83.540 2.437 0.609 0.785 0.959 0.773 CB 1.755 98 residues pruned to eliminate duplicates Z: 47 59.362 2.502 0.702 0.743 0.935 0.717 CB 1.769 47 residues pruned to eliminate duplicates Z: 68 77.350 2.565 0.783 0.756 0.955 0.701 CB 1.723 68 residues pruned to eliminate duplicates Z: 45 65.981 2.552 0.789 0.783 0.955 0.795 CB 1.779 45 residues pruned to eliminate duplicates Z: 98 77.592 2.411 0.644 0.745 0.938 0.794 CB 1.702 98 residues pruned to eliminate duplicates Z: 105 83.993 2.361 0.654 0.766 0.981 0.760 CB 1.698 105 residues pruned to eliminate duplicates Z: 22 48.713 2.497 0.563 0.886 1.000 0.857 CB 1.964 22 residues pruned to eliminate duplicates Z: 82 68.828 2.415 0.734 0.709 0.926 0.741 CB 1.632 82 residues pruned to eliminate duplicates Z: 125 89.724 2.454 0.614 0.761 0.944 0.734 CB 1.709 125 residues pruned to eliminate duplicates Z: 60 70.434 2.529 0.820 0.768 0.915 0.729 CB 1.716 60 residues pruned to eliminate duplicates Z: 105 77.421 2.369 0.564 0.770 0.962 0.769 CB 1.678 105 residues pruned to eliminate duplicates Z: 49 63.322 2.481 0.743 0.741 0.958 0.792 CB 1.778 49 residues pruned to eliminate duplicates Z: 68 73.677 2.556 0.745 0.738 0.925 0.731 CB 1.760 68 residues pruned to eliminate duplicates Z: 93 81.497 2.444 0.587 0.797 0.967 0.761 CB 1.747 93 residues pruned to eliminate duplicates Z: 76 74.385 2.532 0.675 0.733 0.933 0.800 CB 1.759 76 residues pruned to eliminate duplicates Z: 68 75.080 2.513 0.830 0.724 0.940 0.761 CB 1.734 68 residues pruned to eliminate duplicates Z: 94 84.490 2.445 0.671 0.771 0.968 0.710 CB 1.744 94 residues pruned to eliminate duplicates Z: 91 86.707 2.486 0.628 0.802 0.967 0.856 CB 1.794 91 residues pruned to eliminate duplicates Z: 50 54.409 2.465 0.676 0.715 0.898 0.714 CB 1.724 50 residues pruned to eliminate duplicates Z: 58 54.151 2.361 0.616 0.726 0.930 0.789 CB 1.649 58 residues pruned to eliminate duplicates Z: 102 78.899 2.408 0.572 0.772 0.941 0.762 CB 1.733 102 residues pruned to eliminate duplicates Z: 48 60.238 2.525 0.751 0.735 0.915 0.766 CB 1.758 48 residues pruned to eliminate duplicates Z: 47 58.872 2.506 0.670 0.749 0.935 0.761 CB 1.776 47 residues pruned to eliminate duplicates Z: 47 63.410 2.520 0.707 0.746 0.978 0.739 CB 1.784 47 residues pruned to eliminate duplicates Z: 84 68.528 2.401 0.752 0.711 0.904 0.711 CB 1.634 84 residues pruned to eliminate duplicates Z: 45 65.187 2.568 0.766 0.795 0.955 0.818 CB 1.752 45 residues pruned to eliminate duplicates Z: 93 87.247 2.442 0.677 0.789 0.978 0.783 CB 1.763 93 residues pruned to eliminate duplicates Z: 59 58.341 2.358 0.748 0.711 0.931 0.828 CB 1.649 59 residues pruned to eliminate duplicates Z: 45 68.076 2.574 0.807 0.798 0.955 0.864 CB 1.780 45 residues pruned to eliminate duplicates Z: 66 78.693 2.550 0.830 0.743 0.954 0.785 CB 1.764 66 residues pruned to eliminate duplicates Z: 91 93.054 2.490 0.726 0.808 0.967 0.767 CB 1.805 91 residues pruned to eliminate duplicates Z: 99 79.284 2.375 0.614 0.751 0.959 0.735 CB 1.742 99 residues pruned to eliminate duplicates Z: 91 82.004 2.460 0.653 0.771 0.956 0.789 CB 1.750 91 residues pruned to eliminate duplicates Z: 47 69.233 2.531 0.893 0.762 0.957 0.826 CB 1.764 47 residues pruned to eliminate duplicates Z: 168 104.778 2.408 0.599 0.780 0.952 0.754 CB 1.728 168 residues pruned to eliminate duplicates Z: 106 83.299 2.360 0.699 0.753 0.962 0.800 CB 1.682 106 residues pruned to eliminate duplicates Z: 33 52.176 2.425 0.987 0.816 0.969 0.656 CB 1.502 33 residues pruned to eliminate duplicates Z: 91 87.046 2.470 0.705 0.809 0.956 0.822 CB 1.742 105 residues pruned to eliminate duplicates Z: 14 47.196 2.436 1.030 0.899 1.000 0.538 CB 1.892 14 residues pruned to eliminate duplicates Z: 98 85.389 2.443 0.638 0.785 0.969 0.804 CB 1.740 98 residues pruned to eliminate duplicates Z: 59 74.395 2.542 0.808 0.784 0.948 0.793 CB 1.745 59 residues pruned to eliminate duplicates Z: 92 85.930 2.463 0.653 0.797 0.967 0.813 CB 1.763 92 residues pruned to eliminate duplicates Z: 46 64.355 2.404 0.682 0.848 1.000 0.844 CB 1.759 46 residues pruned to eliminate duplicates Z: 91 88.057 2.467 0.686 0.809 0.967 0.789 CB 1.764 91 residues pruned to eliminate duplicates Z: 14 46.224 2.352 1.386 0.912 0.923 0.692 CB 1.753 14 residues pruned to eliminate duplicates Z: 23 48.649 2.539 0.982 0.696 1.000 0.500 CB 1.723 23 residues pruned to eliminate duplicates Z: 91 88.085 2.481 0.691 0.807 0.956 0.778 CB 1.773 91 residues pruned to eliminate duplicates Z: 124 97.133 2.449 0.753 0.762 0.935 0.732 CB 1.729 124 residues pruned to eliminate duplicates Z: 14 55.317 2.444 1.351 0.908 1.000 0.769 CB 1.896 14 residues pruned to eliminate duplicates Z: 104 89.202 2.396 0.736 0.762 0.971 0.786 CB 1.725 104 residues pruned to eliminate duplicates Z: 76 93.215 2.581 0.828 0.790 0.973 0.787 CB 1.816 76 residues pruned to eliminate duplicates Z: 16 36.259 2.229 1.021 0.763 0.933 0.533 CB 1.763 16 residues pruned to eliminate duplicates Z: 21 44.063 2.537 1.136 0.680 0.950 0.600 CB 1.622 21 residues pruned to eliminate duplicates Z: 44 42.249 2.299 0.376 0.784 0.930 0.721 CB 1.705 44 residues pruned to eliminate duplicates Z: 49 56.201 2.359 0.640 0.793 0.938 0.729 CB 1.731 49 residues pruned to eliminate duplicates Z: 91 92.600 2.488 0.710 0.813 0.978 0.789 CB 1.786 91 residues pruned to eliminate duplicates Z: 87 84.643 2.433 0.827 0.767 0.953 0.767 CB 1.700 87 residues pruned to eliminate duplicates Z: 29 42.248 2.384 0.230 0.951 1.000 0.857 CB 1.876 29 residues pruned to eliminate duplicates Z: 105 82.500 2.374 0.663 0.763 0.962 0.750 CB 1.686 91 residues pruned to eliminate duplicates Z: 30 39.812 2.275 0.257 0.938 1.000 0.897 CB 1.797 30 residues pruned to eliminate duplicates Z: 31 61.472 2.625 0.971 0.772 0.933 0.733 CB 1.826 31 residues pruned to eliminate duplicates Z: 124 87.906 2.348 0.669 0.777 0.951 0.740 CB 1.665 124 residues pruned to eliminate duplicates Z: 92 87.026 2.474 0.656 0.801 0.956 0.802 CB 1.790 92 residues pruned to eliminate duplicates Z: 54 63.281 2.326 0.724 0.793 0.981 0.755 CB 1.710 54 residues pruned to eliminate duplicates Z: 81 68.615 2.384 0.673 0.738 0.913 0.725 CB 1.702 81 residues pruned to eliminate duplicates Z: 49 65.423 2.367 0.846 0.802 0.958 0.750 CB 1.732 49 residues pruned to eliminate duplicates Z: 163 111.557 2.429 0.726 0.758 0.963 0.772 CB 1.725 163 residues pruned to eliminate duplicates Z: 92 100.075 2.473 0.864 0.800 0.978 0.802 CB 1.790 92 residues pruned to eliminate duplicates Z: 46 81.240 2.412 1.085 0.860 1.000 0.733 CB 1.771 46 residues pruned to eliminate duplicates Z: 90 98.310 2.507 0.853 0.820 0.955 0.787 CB 1.780 90 residues pruned to eliminate duplicates Z: 167 115.047 2.437 0.720 0.787 0.958 0.789 CB 1.727 181 residues pruned to eliminate duplicates Z: 30 63.279 2.392 0.857 0.962 1.000 0.862 CB 1.810 30 residues pruned to eliminate duplicates Z: 90 98.502 2.498 0.922 0.804 0.944 0.787 CB 1.767 90 residues pruned to eliminate duplicates Z: 125 104.514 2.457 0.840 0.776 0.952 0.742 CB 1.709 125 residues pruned to eliminate duplicates Z: 30 59.097 2.294 0.837 0.946 1.000 0.862 CB 1.800 30 residues pruned to eliminate duplicates Z: 92 96.392 2.468 0.863 0.804 0.967 0.747 CB 1.743 92 residues pruned to eliminate duplicates Z: 30 63.251 2.306 0.912 0.930 1.000 0.828 CB 1.863 30 residues pruned to eliminate duplicates Z: 124 95.518 2.380 0.784 0.795 0.927 0.756 CB 1.691 124 residues pruned to eliminate duplicates Z: 168 115.268 2.418 0.743 0.786 0.958 0.725 CB 1.718 168 residues pruned to eliminate duplicates Z: 90 98.847 2.503 0.881 0.808 0.955 0.708 CB 1.781 90 residues pruned to eliminate duplicates Z: 166 115.724 2.415 0.771 0.780 0.958 0.758 CB 1.718 166 residues pruned to eliminate duplicates Z: 165 115.896 2.413 0.774 0.780 0.951 0.780 CB 1.736 165 residues pruned to eliminate duplicates Z: 127 100.828 2.429 0.858 0.752 0.937 0.698 CB 1.698 127 residues pruned to eliminate duplicates Z: 57 70.236 2.264 1.055 0.783 0.946 0.643 CB 1.662 57 residues pruned to eliminate duplicates Z: 77 63.059 2.349 0.562 0.761 0.934 0.737 CB 1.673 77 residues pruned to eliminate duplicates Z: 48 56.700 2.465 0.863 0.761 0.894 0.532 CB 1.599 48 residues pruned to eliminate duplicates Z: 94 82.836 2.380 0.789 0.788 0.935 0.763 CB 1.675 94 residues pruned to eliminate duplicates Z: 95 76.530 2.394 0.731 0.782 0.904 0.734 CB 1.643 104 residues pruned to eliminate duplicates Z: 93 79.306 2.416 0.737 0.787 0.913 0.739 CB 1.677 93 residues pruned to eliminate duplicates Z: 94 80.990 2.376 0.699 0.796 0.957 0.763 CB 1.678 94 residues pruned to eliminate duplicates Z: 93 78.867 2.367 0.781 0.783 0.902 0.717 CB 1.685 93 residues pruned to eliminate duplicates Z: 51 58.366 2.410 0.928 0.751 0.880 0.680 CB 1.614 51 residues pruned to eliminate duplicates Z: 91 83.379 2.404 0.819 0.789 0.922 0.778 CB 1.691 91 residues pruned to eliminate duplicates Z: 94 77.978 2.397 0.727 0.777 0.914 0.763 CB 1.675 94 residues pruned to eliminate duplicates Z: 89 81.344 2.442 0.730 0.786 0.932 0.750 CB 1.713 89 residues pruned to eliminate duplicates Z: 72 68.941 2.410 0.656 0.759 0.930 0.775 CB 1.751 72 residues pruned to eliminate duplicates Z: 94 81.993 2.378 0.786 0.790 0.925 0.785 CB 1.678 94 residues pruned to eliminate duplicates Z: 93 76.193 2.388 0.667 0.785 0.924 0.783 CB 1.681 93 residues pruned to eliminate duplicates Z: 49 60.051 2.448 0.777 0.758 0.938 0.708 CB 1.690 49 residues pruned to eliminate duplicates Z: 91 82.314 2.398 0.750 0.790 0.944 0.789 CB 1.697 91 residues pruned to eliminate duplicates Z: 93 82.835 2.394 0.756 0.785 0.967 0.804 CB 1.652 93 residues pruned to eliminate duplicates Z: 35 36.034 2.391 0.648 0.623 0.824 0.588 CB 1.695 35 residues pruned to eliminate duplicates Z: 47 61.862 2.503 0.846 0.765 0.935 0.739 CB 1.669 47 residues pruned to eliminate duplicates Z: 51 57.415 2.487 0.787 0.748 0.880 0.740 CB 1.663 51 residues pruned to eliminate duplicates Z: 51 59.888 2.456 0.730 0.726 0.960 0.720 CB 1.694 51 residues pruned to eliminate duplicates Z: 91 87.919 2.415 0.809 0.799 0.956 0.789 CB 1.708 91 residues pruned to eliminate duplicates Z: 93 83.662 2.407 0.773 0.792 0.935 0.761 CB 1.692 93 residues pruned to eliminate duplicates Z: 102 81.057 2.362 0.805 0.736 0.921 0.752 CB 1.662 102 residues pruned to eliminate duplicates Z: 92 82.259 2.388 0.740 0.795 0.956 0.769 CB 1.677 92 residues pruned to eliminate duplicates Z: 48 70.417 2.478 1.006 0.755 0.957 0.681 CB 1.719 48 residues pruned to eliminate duplicates Z: 95 80.403 2.383 0.776 0.775 0.915 0.745 CB 1.680 95 residues pruned to eliminate duplicates Z: 50 61.389 2.474 0.886 0.730 0.918 0.735 CB 1.664 50 residues pruned to eliminate duplicates Z: 94 82.226 2.395 0.765 0.782 0.957 0.753 CB 1.644 94 residues pruned to eliminate duplicates Z: 94 87.452 2.405 0.780 0.783 0.978 0.774 CB 1.687 94 residues pruned to eliminate duplicates Z: 95 82.341 2.386 0.761 0.776 0.936 0.745 CB 1.692 95 residues pruned to eliminate duplicates Z: 92 85.094 2.419 0.753 0.787 0.967 0.780 CB 1.690 92 residues pruned to eliminate duplicates Z: 94 85.068 2.399 0.756 0.785 0.978 0.796 CB 1.665 94 residues pruned to eliminate duplicates Z: 94 81.223 2.380 0.760 0.781 0.935 0.710 CB 1.677 94 residues pruned to eliminate duplicates Z: 94 78.380 2.400 0.658 0.788 0.935 0.806 CB 1.695 94 residues pruned to eliminate duplicates Z: 91 81.152 2.374 0.739 0.786 0.956 0.767 CB 1.686 91 residues pruned to eliminate duplicates Z: 47 49.975 2.274 0.597 0.806 0.935 0.804 CB 1.663 47 residues pruned to eliminate duplicates Z: 92 90.613 2.413 0.881 0.798 0.956 0.769 CB 1.686 92 residues pruned to eliminate duplicates Z: 62 75.780 2.441 0.978 0.766 0.967 0.639 CB 1.642 62 residues pruned to eliminate duplicates Z: 47 58.026 2.289 0.724 0.818 0.978 0.761 CB 1.682 47 residues pruned to eliminate duplicates Z: 93 86.682 2.393 0.836 0.788 0.967 0.772 CB 1.650 93 residues pruned to eliminate duplicates Z: 46 54.557 2.287 0.626 0.837 0.978 0.733 CB 1.674 46 residues pruned to eliminate duplicates Z: 95 80.157 2.382 0.740 0.770 0.936 0.734 CB 1.678 95 residues pruned to eliminate duplicates Z: 92 89.708 2.408 0.861 0.795 0.967 0.692 CB 1.676 92 residues pruned to eliminate duplicates Z: 47 54.369 2.268 0.704 0.828 0.957 0.783 CB 1.633 47 residues pruned to eliminate duplicates Z: 33 41.081 2.272 0.421 0.854 0.969 0.906 CB 1.716 33 residues pruned to eliminate duplicates Z: 46 49.016 2.209 0.582 0.824 0.978 0.667 CB 1.616 46 residues pruned to eliminate duplicates Z: 94 80.363 2.389 0.711 0.789 0.957 0.699 CB 1.653 94 residues pruned to eliminate duplicates Z: 95 79.848 2.386 0.780 0.777 0.926 0.702 CB 1.641 95 residues pruned to eliminate duplicates Z: 47 49.641 2.264 0.649 0.813 0.957 0.587 CB 1.562 47 residues pruned to eliminate duplicates Z: 93 87.229 2.412 0.812 0.793 0.967 0.772 CB 1.664 93 residues pruned to eliminate duplicates Z: 32 57.987 2.328 0.834 0.883 1.000 0.806 CB 1.763 32 residues pruned to eliminate duplicates Z: 31 58.428 2.365 0.771 0.914 1.000 0.867 CB 1.801 31 residues pruned to eliminate duplicates Z: 32 59.126 2.331 0.836 0.879 1.000 0.871 CB 1.799 32 residues pruned to eliminate duplicates Z: 91 83.011 2.359 0.873 0.763 0.956 0.733 CB 1.640 91 residues pruned to eliminate duplicates Z: 93 87.456 2.358 0.971 0.773 0.946 0.696 CB 1.629 93 residues pruned to eliminate duplicates Z: 30 64.420 2.386 0.927 0.922 1.000 0.897 CB 1.829 30 residues pruned to eliminate duplicates Z: 93 97.039 2.392 0.993 0.784 0.978 0.739 CB 1.689 93 residues pruned to eliminate duplicates Z: 32 62.771 2.339 0.964 0.887 1.000 0.871 CB 1.770 32 residues pruned to eliminate duplicates Z: 33 58.554 2.287 1.029 0.856 0.969 0.844 CB 1.698 33 residues pruned to eliminate duplicates Z: 32 66.890 2.317 1.081 0.892 1.000 0.742 CB 1.789 32 residues pruned to eliminate duplicates Z: 32 64.913 2.321 1.049 0.885 1.000 0.774 CB 1.770 32 residues pruned to eliminate duplicates Z: 94 96.077 2.384 1.079 0.794 0.946 0.742 CB 1.642 94 residues pruned to eliminate duplicates Z: 32 71.389 2.325 1.257 0.894 1.000 0.710 CB 1.753 32 residues pruned to eliminate duplicates Z: 30 66.653 2.333 1.102 0.953 0.966 0.759 CB 1.800 30 residues pruned to eliminate duplicates Z: 32 70.104 2.321 1.224 0.895 1.000 0.806 CB 1.749 32 residues pruned to eliminate duplicates Z: 46 66.282 2.276 1.161 0.826 0.933 0.644 CB 1.623 46 residues pruned to eliminate duplicates Z: 94 94.206 2.406 1.018 0.787 0.935 0.731 CB 1.671 94 residues pruned to eliminate duplicates Z: 32 72.811 2.329 1.253 0.895 1.000 0.742 CB 1.787 32 residues pruned to eliminate duplicates Z: 32 68.838 2.333 1.178 0.890 1.000 0.774 CB 1.751 32 residues pruned to eliminate duplicates Z: 95 93.699 2.377 1.018 0.780 0.957 0.660 CB 1.643 95 residues pruned to eliminate duplicates Z: 32 68.057 2.304 1.263 0.891 0.968 0.710 CB 1.742 32 residues pruned to eliminate duplicates Z: 94 99.601 2.396 1.079 0.789 0.968 0.667 CB 1.663 94 residues pruned to eliminate duplicates Z: 33 61.456 2.279 1.181 0.854 0.969 0.781 CB 1.666 33 residues pruned to eliminate duplicates Z: 95 91.681 2.375 1.023 0.785 0.936 0.745 CB 1.635 95 residues pruned to eliminate duplicates 168 residues left after pruning, divided into chains as follows: A: 168 CC for partial structure against native data = 37.39 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 1 used as input for final density modification = 0.300, Contrast = 0.602, Connect. = 0.753 for dens.mod. cycle 1 = 0.300, Contrast = 0.686, Connect. = 0.785 for dens.mod. cycle 2 = 0.300, Contrast = 0.821, Connect. = 0.817 for dens.mod. cycle 3 = 0.300, Contrast = 0.833, Connect. = 0.820 for dens.mod. cycle 4 = 0.300, Contrast = 0.847, Connect. = 0.823 for dens.mod. cycle 5 = 0.300, Contrast = 0.853, Connect. = 0.825 for dens.mod. cycle 6 = 0.300, Contrast = 0.860, Connect. = 0.826 for dens.mod. cycle 7 = 0.300, Contrast = 0.864, Connect. = 0.828 for dens.mod. cycle 8 = 0.300, Contrast = 0.867, Connect. = 0.829 for dens.mod. cycle 9 = 0.300, Contrast = 0.869, Connect. = 0.829 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 3.45 - 2.72 - 2.37 - 2.15 - 1.99 - 1.87 - 1.78 - 1.70 - 1.63 - 1.58 0.741 0.756 0.811 0.812 0.768 0.752 0.752 0.720 0.641 0.565 0.884 0.881 0.929 0.927 0.889 0.863 0.855 0.813 0.724 0.629 N 3746 3766 3740 3729 3832 3813 3530 3818 3986 3296 Estimated mean FOM = 0.733 Pseudo-free CC = 75.31 % Best trace (cycle 1 with CC 42.58%) was saved as ./2ooc-1.6-parrot-hancs/2ooc-1.6-parrot-hancs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.4 - Setup, data input and phasing 5.3 - FFTs and peak-searches 9.9 - Sphere of influence 0.4 - Rest of density modification 0.0 - Alpha-helix search 641.0 - Tripeptide search 6846.0 - Chain tracing 0.0 - NCS analysis 14.6 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 18:29:03 Total time: 7517.67 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 126 Used memory is bytes: 13643928