++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 16:32:32 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: ./2o7t-2.1-parrot-hancs/2o7t-2.1-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./2o7t-2.1-parrot-hancs/2o7t-2.1-parrot-hancs.ins Phases from ./2o7t-2.1-parrot-hancs/2o7t-2.1-parrot-hancs.phi Native data from ./2o7t-2.1-parrot-hancs/2o7t-2.1-parrot-hancs.hkl Listing output to ./2o7t-2.1-parrot-hancs/2o7t-2.1-parrot-hancs.lst Phases output to ./2o7t-2.1-parrot-hancs/2o7t-2.1-parrot-hancs.phs Poly-Ala trace output to ./2o7t-2.1-parrot-hancs/2o7t-2.1-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 12085 Reflections read from file ./2o7t-2.1-parrot-hancs/2o7t-2.1-parrot-hancs.phi 12085 Reflections read from file ./2o7t-2.1-parrot-hancs/2o7t-2.1-parrot-hancs.hkl 12085 Unique data, highest resolution = 2.101 Angstroms Anisotropic scaling: intensities multiplied by 0.000596h^2 +0.000596k^2 -0.000102l^2 +0.000000kl +0.000000hl +0.000596hk 9 Reflections with d > 2.301 and 0 in range 2.301 > d > 2.101 added Density sharpening factor set to 0.60 Fourier grid = 128 x 128 x 31 0.000 <= z <= 0.167 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.744 = 0.300, Contrast = 0.297, Connect. = 0.736 for dens.mod. cycle 1 = 0.300, Contrast = 0.327, Connect. = 0.710 for dens.mod. cycle 2 = 0.300, Contrast = 0.387, Connect. = 0.739 for dens.mod. cycle 3 = 0.300, Contrast = 0.421, Connect. = 0.755 for dens.mod. cycle 4 = 0.300, Contrast = 0.443, Connect. = 0.763 for dens.mod. cycle 5 = 0.300, Contrast = 0.459, Connect. = 0.770 for dens.mod. cycle 6 = 0.300, Contrast = 0.469, Connect. = 0.774 for dens.mod. cycle 7 = 0.300, Contrast = 0.477, Connect. = 0.778 for dens.mod. cycle 8 = 0.300, Contrast = 0.483, Connect. = 0.780 for dens.mod. cycle 9 = 0.300, Contrast = 0.488, Connect. = 0.782 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 958 peaks > 0.5 sigma used to seed fragment search Space for about 215 unique residues taking solvent into account 210 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 26 34.758 1.979 0.824 0.947 0.960 0.760 CB 1.386 B: 14 20.961 1.758 0.944 0.898 1.000 0.846 CB 1.217 C: 26 33.797 1.955 0.761 0.926 1.000 0.800 CB 1.376 25 residues pruned to eliminate duplicates D: 13 22.576 1.770 1.100 0.892 1.000 0.917 CB 1.260 13 residues pruned to eliminate duplicates E: 13 15.695 1.726 0.609 0.818 0.917 0.750 CB 1.351 13 residues pruned to eliminate duplicates F: 25 24.655 1.874 0.586 0.926 0.958 0.792 CB 1.239 25 residues pruned to eliminate duplicates G: 16 30.163 2.045 0.754 0.940 1.000 0.867 CA 1.508 16 residues pruned to eliminate duplicates H: 16 35.488 2.067 1.066 0.940 1.000 0.733 CB 1.491 16 residues pruned to eliminate duplicates I: 9 10.123 1.780 0.447 0.862 1.000 0.875 CB 1.020 J: 14 21.183 1.753 1.176 0.893 1.000 0.923 CB 1.106 14 residues pruned to eliminate duplicates K: 13 21.587 1.802 1.000 0.883 1.000 0.833 CA 1.250 L: 28 30.698 1.946 0.698 0.918 1.000 0.704 CB 1.261 28 residues pruned to eliminate duplicates M: 16 19.023 1.813 0.733 0.915 0.933 0.733 CB 1.184 N: 21 26.320 1.861 0.889 0.941 0.950 0.750 CB 1.223 16 residues pruned to eliminate duplicates O: 30 32.897 1.916 1.078 0.889 0.966 0.414 CB 1.144 26 residues pruned to eliminate duplicates P: 22 27.256 1.930 1.229 0.904 0.905 0.524 CB 1.089 28 residues pruned to eliminate duplicates Q: 10 13.120 1.668 0.773 0.855 1.000 0.667 CB 1.091 9 residues pruned to eliminate duplicates R: 25 38.760 2.027 0.839 0.945 1.000 0.875 CB 1.468 25 residues pruned to eliminate duplicates S: 20 23.455 1.853 0.804 0.924 1.000 0.895 CB 1.131 21 residues pruned to eliminate duplicates T: 27 33.640 1.985 0.847 0.927 0.923 0.577 CB 1.367 27 residues pruned to eliminate duplicates U: 11 10.634 1.750 0.500 0.824 0.900 0.500 CB 1.075 V: 10 12.967 1.963 0.660 0.883 0.889 0.778 CB 1.078 11 residues pruned to eliminate duplicates W: 8 15.063 1.865 0.760 0.814 1.000 0.857 CA 1.320 8 residues pruned to eliminate duplicates X: 13 14.516 1.759 0.796 0.835 0.917 0.750 CB 1.084 13 residues pruned to eliminate duplicates Y: 9 10.473 1.820 0.298 0.833 1.000 0.750 CB 1.176 9 residues pruned to eliminate duplicates Z: 7 15.981 1.930 0.669 0.859 1.000 0.833 CA 1.491 10 residues pruned to eliminate duplicates Z: 27 30.800 1.915 0.673 0.921 1.000 0.731 CB 1.327 27 residues pruned to eliminate duplicates Z: 9 10.638 1.626 0.738 0.820 1.000 0.750 CB 1.008 Z: 13 23.296 1.867 0.872 0.909 1.000 0.583 CA 1.365 13 residues pruned to eliminate duplicates Z: 8 9.020 1.593 0.518 0.805 1.000 1.000 CB 1.081 8 residues pruned to eliminate duplicates Z: 20 19.925 1.785 0.743 0.913 0.947 0.895 CB 1.097 20 residues pruned to eliminate duplicates Z: 13 15.164 1.691 0.521 0.855 1.000 0.750 CB 1.256 13 residues pruned to eliminate duplicates Z: 10 9.190 1.621 0.484 0.770 0.889 0.667 CA 1.128 9 residues pruned to eliminate duplicates Z: 9 8.771 1.805 0.625 0.855 0.750 0.375 CB 1.040 9 residues pruned to eliminate duplicates Z: 10 10.422 1.726 0.715 0.847 0.778 0.556 CB 1.120 10 residues pruned to eliminate duplicates Z: 19 20.322 1.785 0.772 0.931 0.889 0.833 CB 1.190 19 residues pruned to eliminate duplicates Z: 13 23.931 1.819 1.006 0.883 1.000 0.917 CB 1.369 12 residues pruned to eliminate duplicates Z: 21 17.644 1.816 0.672 0.709 0.850 0.650 CB 1.265 13 residues pruned to eliminate duplicates Z: 27 31.334 1.968 0.698 0.932 0.923 0.577 CB 1.392 27 residues pruned to eliminate duplicates Z: 11 13.547 1.817 0.691 0.919 1.000 0.800 CB 0.982 11 residues pruned to eliminate duplicates Z: 13 14.409 1.677 0.840 0.884 0.917 0.750 CB 1.062 13 residues pruned to eliminate duplicates Z: 18 22.995 1.985 0.814 0.921 0.882 0.765 CB 1.236 18 residues pruned to eliminate duplicates Z: 16 19.588 1.793 1.014 0.913 0.933 0.800 CB 1.062 16 residues pruned to eliminate duplicates Z: 18 23.333 1.836 0.937 0.862 0.941 0.647 CB 1.241 18 residues pruned to eliminate duplicates Z: 17 16.535 1.665 0.698 0.882 0.938 0.750 CA 1.128 Z: 10 5.795 1.760 -0.152 0.858 0.889 0.778 CB 1.072 9 residues pruned to eliminate duplicates Z: 15 17.600 1.787 0.822 0.739 1.000 0.643 CB 1.166 15 residues pruned to eliminate duplicates Z: 8 9.828 1.771 0.414 0.910 1.000 1.000 CA 1.052 8 residues pruned to eliminate duplicates Z: 10 14.084 1.817 0.667 0.909 1.000 0.556 CB 1.100 11 residues pruned to eliminate duplicates Z: 14 21.297 1.717 1.130 0.846 1.000 0.769 CB 1.199 14 residues pruned to eliminate duplicates Z: 7 8.033 1.544 0.314 0.829 1.000 0.667 CB 1.216 7 residues pruned to eliminate duplicates Z: 16 16.768 1.905 1.070 0.912 0.867 0.533 CB 0.897 16 residues pruned to eliminate duplicates Z: 14 17.016 1.751 0.839 0.915 1.000 0.846 CA 1.036 14 residues pruned to eliminate duplicates Z: 20 19.733 1.795 1.126 0.934 0.895 0.211 CB 0.925 19 residues pruned to eliminate duplicates Z: 18 19.580 1.689 0.836 0.894 1.000 0.647 CB 1.098 18 residues pruned to eliminate duplicates Z: 29 30.415 1.932 0.607 0.922 0.964 0.893 CB 1.350 29 residues pruned to eliminate duplicates Z: 13 9.964 1.622 0.520 0.865 1.000 0.833 CB 0.855 13 residues pruned to eliminate duplicates Z: 7 5.214 1.406 0.282 0.812 1.000 0.500 CB 0.900 8 residues pruned to eliminate duplicates Z: 25 31.662 1.984 0.744 0.944 0.958 0.875 CB 1.349 25 residues pruned to eliminate duplicates Z: 25 18.995 1.739 0.660 0.661 0.917 0.667 CB 1.262 24 residues pruned to eliminate duplicates Z: 27 31.711 1.951 0.949 0.920 1.000 0.654 CB 1.151 27 residues pruned to eliminate duplicates Z: 6 4.624 1.484 0.305 0.797 0.800 0.800 CB 1.029 6 residues pruned to eliminate duplicates Z: 13 16.067 1.683 0.705 0.887 1.000 0.500 CB 1.165 13 residues pruned to eliminate duplicates Z: 16 25.660 1.893 0.994 0.815 1.000 0.600 CB 1.335 20 residues pruned to eliminate duplicates Z: 20 21.392 1.823 1.148 0.918 0.947 0.737 CB 0.933 20 residues pruned to eliminate duplicates Z: 13 23.095 1.827 1.068 0.831 1.000 0.667 CA 1.326 13 residues pruned to eliminate duplicates Z: 25 29.676 1.965 0.737 0.942 0.958 0.875 CB 1.285 25 residues pruned to eliminate duplicates Z: 10 2.396 1.349 0.411 0.210 0.667 0.333 CB 0.886 Z: 20 25.716 1.835 1.306 0.934 0.895 0.526 CB 1.087 20 residues pruned to eliminate duplicates Z: 7 9.183 1.578 0.784 0.833 0.833 0.500 CB 1.199 7 residues pruned to eliminate duplicates Z: 27 35.547 1.998 1.049 0.938 0.923 0.385 CB 1.283 27 residues pruned to eliminate duplicates Z: 12 19.495 1.796 1.178 0.922 1.000 0.364 CB 1.057 12 residues pruned to eliminate duplicates Z: 22 33.361 2.000 1.065 0.933 0.952 0.667 CB 1.291 21 residues pruned to eliminate duplicates Z: 10 12.429 1.714 0.670 0.829 1.000 0.778 CB 1.089 10 residues pruned to eliminate duplicates Z: 19 24.922 1.861 0.939 0.915 0.944 0.500 CB 1.218 21 residues pruned to eliminate duplicates Z: 10 13.571 1.673 0.781 0.672 1.000 0.778 CB 1.295 10 residues pruned to eliminate duplicates Z: 7 5.437 1.462 0.960 0.397 0.833 0.333 O 1.036 7 residues pruned to eliminate duplicates Z: 11 12.895 1.723 0.998 0.824 0.900 0.400 CB 0.994 11 residues pruned to eliminate duplicates Z: 15 20.582 1.792 0.912 0.876 1.000 0.714 CB 1.167 15 residues pruned to eliminate duplicates Z: 15 23.523 1.933 0.997 0.902 1.000 0.357 CB 1.162 15 residues pruned to eliminate duplicates Z: 28 29.873 1.881 0.867 0.870 0.963 0.778 CB 1.241 27 residues pruned to eliminate duplicates Z: 15 12.468 1.654 0.576 0.771 1.000 0.857 CB 1.006 12 residues pruned to eliminate duplicates Z: 12 8.213 1.450 0.557 0.840 0.727 0.545 N 1.125 12 residues pruned to eliminate duplicates Z: 20 15.911 1.815 0.668 0.637 0.842 0.526 CB 1.260 20 residues pruned to eliminate duplicates Z: 9 3.441 1.511 0.389 0.373 0.750 0.375 CB 0.886 Z: 9 3.300 1.361 0.162 0.386 0.875 0.625 CA 0.952 Z: 25 28.800 1.935 1.023 0.929 0.875 0.542 CB 1.201 25 residues pruned to eliminate duplicates Z: 25 22.369 1.786 0.763 0.721 0.917 0.625 CB 1.296 21 residues pruned to eliminate duplicates Z: 20 23.298 1.825 1.028 0.932 0.947 0.684 CB 1.065 18 residues pruned to eliminate duplicates Z: 10 10.144 1.723 0.243 0.826 1.000 1.000 CA 1.190 10 residues pruned to eliminate duplicates Z: 6 2.842 1.473 0.529 0.300 0.600 0.400 CA 1.175 Z: 14 11.870 1.624 0.379 0.847 0.923 0.769 CB 1.183 14 residues pruned to eliminate duplicates Z: 7 3.264 1.542 0.412 0.548 0.667 0.500 CB 0.875 Z: 8 6.984 1.704 0.701 0.602 0.857 0.429 CB 0.964 8 residues pruned to eliminate duplicates Z: 12 12.068 1.686 0.690 0.812 1.000 0.636 CB 0.974 12 residues pruned to eliminate duplicates Z: 6 6.595 1.271 0.667 0.854 1.000 1.000 CA 1.028 Z: 12 15.108 1.802 0.548 0.813 0.909 0.818 CA 1.367 12 residues pruned to eliminate duplicates Z: 12 7.231 1.329 0.664 0.693 0.818 0.455 CB 1.010 6 1.861 1.294 0.478 0.367 0.800 0.400 O 0.627 ? Z: 6 3.498 1.549 0.085 0.459 1.000 0.600 N 0.970 10 residues pruned to eliminate duplicates Z: 13 15.756 1.769 0.951 0.906 1.000 0.917 CB 0.937 13 residues pruned to eliminate duplicates 8 1.819 1.461 0.040 0.375 0.571 0.286 CA 0.905 ? Z: 17 18.599 1.721 0.741 0.917 1.000 0.812 CA 1.095 17 residues pruned to eliminate duplicates 131 residues left after pruning, divided into chains as follows: A: 14 B: 7 C: 9 D: 27 E: 14 F: 22 G: 20 H: 18 CC for partial structure against native data = 40.70 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.399, Connect. = 0.733 for dens.mod. cycle 1 = 0.300, Contrast = 0.467, Connect. = 0.762 for dens.mod. cycle 2 = 0.300, Contrast = 0.546, Connect. = 0.787 for dens.mod. cycle 3 = 0.300, Contrast = 0.545, Connect. = 0.787 for dens.mod. cycle 4 = 0.300, Contrast = 0.549, Connect. = 0.789 for dens.mod. cycle 5 = 0.300, Contrast = 0.549, Connect. = 0.789 for dens.mod. cycle 6 = 0.300, Contrast = 0.550, Connect. = 0.791 for dens.mod. cycle 7 = 0.300, Contrast = 0.549, Connect. = 0.791 for dens.mod. cycle 8 = 0.300, Contrast = 0.549, Connect. = 0.792 for dens.mod. cycle 9 = 0.300, Contrast = 0.548, Connect. = 0.792 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 802 peaks > 0.5 sigma used to seed fragment search Space for about 215 unique residues taking solvent into account 191 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 30 45.278 2.174 0.768 0.919 0.966 0.724 CA 1.597 B: 30 43.794 2.172 0.747 0.907 0.966 0.828 CA 1.577 30 residues pruned to eliminate duplicates C: 15 35.518 2.038 1.142 0.911 1.000 1.000 CB 1.542 D: 31 39.192 2.112 0.664 0.860 0.933 0.733 CA 1.605 31 residues pruned to eliminate duplicates E: 15 36.417 2.071 1.129 0.929 1.000 0.929 CB 1.544 15 residues pruned to eliminate duplicates F: 30 47.204 2.178 0.988 0.909 0.897 0.793 CB 1.602 30 residues pruned to eliminate duplicates G: 15 36.367 2.104 1.068 0.907 1.000 0.857 CB 1.588 15 residues pruned to eliminate duplicates H: 30 38.238 2.089 0.687 0.907 0.897 0.690 CA 1.597 30 residues pruned to eliminate duplicates I: 30 48.170 2.165 0.988 0.916 0.931 0.552 CB 1.576 30 residues pruned to eliminate duplicates J: 31 48.232 2.099 0.966 0.868 0.967 0.667 CA 1.614 31 residues pruned to eliminate duplicates K: 15 35.496 2.043 1.070 0.913 1.000 0.929 CB 1.587 15 residues pruned to eliminate duplicates L: 30 51.263 2.201 1.168 0.935 0.897 0.586 CB 1.551 31 residues pruned to eliminate duplicates M: 13 24.594 2.175 0.846 0.894 0.833 0.583 CB 1.522 N: 30 42.660 2.186 0.884 0.878 0.897 0.345 CB 1.557 30 residues pruned to eliminate duplicates O: 15 24.688 2.023 0.632 0.884 1.000 0.786 CA 1.444 13 residues pruned to eliminate duplicates P: 10 21.547 2.080 0.735 0.894 1.000 0.556 CB 1.428 Q: 13 28.323 2.121 0.844 0.889 1.000 0.917 CA 1.505 14 residues pruned to eliminate duplicates R: 29 47.889 2.213 0.873 0.923 0.929 0.571 CB 1.652 29 residues pruned to eliminate duplicates S: 12 24.558 2.150 0.513 0.933 1.000 1.000 CB 1.589 12 residues pruned to eliminate duplicates T: 12 32.828 2.216 0.929 0.898 1.000 0.727 CB 1.657 13 residues pruned to eliminate duplicates U: 13 27.514 2.119 0.814 0.901 1.000 0.833 CA 1.475 13 residues pruned to eliminate duplicates V: 29 52.005 2.231 0.952 0.940 0.929 0.679 CB 1.687 29 residues pruned to eliminate duplicates W: 23 26.788 1.915 0.595 0.850 0.955 0.818 CB 1.451 23 residues pruned to eliminate duplicates X: 23 41.656 2.097 0.989 0.960 1.000 0.864 CA 1.459 Y: 6 14.847 1.963 0.658 0.734 1.000 0.600 CB 1.654 Z: 26 45.598 2.260 0.770 0.941 0.960 0.840 CA 1.648 28 residues pruned to eliminate duplicates Z: 16 19.965 1.895 0.733 0.876 1.000 0.800 CB 1.141 11 residues pruned to eliminate duplicates Z: 16 31.061 1.986 1.013 0.922 1.000 0.933 CB 1.411 16 residues pruned to eliminate duplicates Z: 13 24.778 2.153 0.529 0.886 1.000 0.833 CA 1.568 13 residues pruned to eliminate duplicates Z: 16 32.179 2.033 0.824 0.909 1.000 0.933 CB 1.590 16 residues pruned to eliminate duplicates Z: 6 8.807 1.734 0.475 0.667 1.000 0.600 CB 1.319 Z: 22 37.453 2.089 0.927 0.939 1.000 0.762 CA 1.411 21 residues pruned to eliminate duplicates Z: 16 19.962 1.930 0.684 0.919 1.000 0.933 CB 1.118 16 residues pruned to eliminate duplicates Z: 30 48.219 2.166 0.831 0.929 0.966 0.517 CA 1.635 30 residues pruned to eliminate duplicates Z: 22 30.955 1.931 0.790 0.939 1.000 0.667 CB 1.358 Z: 11 8.792 1.754 0.240 0.839 0.900 0.700 CA 1.060 9 residues pruned to eliminate duplicates Z: 24 38.736 2.062 0.897 0.937 1.000 0.739 CA 1.437 24 residues pruned to eliminate duplicates Z: 22 40.745 2.098 1.069 0.932 1.000 0.810 CA 1.431 22 residues pruned to eliminate duplicates Z: 21 30.178 1.952 0.679 0.935 1.000 0.900 CB 1.434 22 residues pruned to eliminate duplicates Z: 12 16.099 1.844 0.561 0.858 0.909 0.818 CB 1.366 11 residues pruned to eliminate duplicates Z: 20 32.286 1.923 0.890 0.886 1.000 0.579 CA 1.470 20 residues pruned to eliminate duplicates Z: 27 23.569 1.969 0.617 0.617 0.923 0.692 CB 1.408 23 residues pruned to eliminate duplicates Z: 21 35.567 2.090 1.040 0.919 0.900 0.750 CA 1.461 21 residues pruned to eliminate duplicates Z: 29 54.699 2.237 1.083 0.919 0.929 0.357 CB 1.684 29 residues pruned to eliminate duplicates Z: 18 34.396 2.033 0.881 0.942 1.000 0.588 CA 1.512 18 residues pruned to eliminate duplicates Z: 30 35.781 2.105 0.479 0.912 0.966 0.897 CA 1.566 30 residues pruned to eliminate duplicates Z: 30 43.070 2.153 0.897 0.864 0.931 0.379 CB 1.541 30 residues pruned to eliminate duplicates Z: 18 25.524 2.146 0.887 0.904 0.824 0.529 CB 1.322 18 residues pruned to eliminate duplicates Z: 15 35.297 2.032 0.984 0.912 1.000 0.929 CB 1.657 15 residues pruned to eliminate duplicates Z: 30 45.482 2.182 0.921 0.929 0.862 0.552 CB 1.636 30 residues pruned to eliminate duplicates Z: 23 33.010 2.099 0.718 0.950 1.000 0.909 CA 1.346 23 residues pruned to eliminate duplicates Z: 16 20.807 1.915 0.734 0.941 1.000 1.000 CB 1.122 16 residues pruned to eliminate duplicates Z: 30 41.920 2.163 0.819 0.901 0.897 0.759 CA 1.575 30 residues pruned to eliminate duplicates Z: 20 28.396 1.966 0.690 0.923 1.000 0.895 CA 1.377 20 residues pruned to eliminate duplicates Z: 21 28.732 1.857 0.830 0.927 0.950 0.650 CA 1.394 21 residues pruned to eliminate duplicates Z: 25 30.223 2.023 0.558 0.925 1.000 0.917 CA 1.374 25 residues pruned to eliminate duplicates Z: 19 24.686 1.942 0.749 0.934 0.944 0.778 CA 1.264 19 residues pruned to eliminate duplicates Z: 18 34.116 2.017 0.953 0.936 1.000 0.588 CB 1.462 20 residues pruned to eliminate duplicates Z: 8 18.305 1.930 0.849 0.911 1.000 0.857 CA 1.375 8 residues pruned to eliminate duplicates Z: 18 32.943 1.990 0.924 0.944 1.000 0.647 CB 1.445 18 residues pruned to eliminate duplicates Z: 30 49.343 2.161 0.943 0.923 0.966 0.655 CB 1.588 30 residues pruned to eliminate duplicates Z: 11 11.493 1.589 0.239 0.894 1.000 0.900 CB 1.324 Z: 15 34.534 2.086 0.992 0.897 1.000 1.000 CB 1.590 15 residues pruned to eliminate duplicates Z: 22 36.874 2.100 1.121 0.951 0.857 0.476 CB 1.452 22 residues pruned to eliminate duplicates Z: 30 34.387 2.144 0.533 0.884 0.931 0.793 CA 1.508 30 residues pruned to eliminate duplicates Z: 16 22.293 1.934 0.681 0.891 1.000 0.933 CB 1.273 16 residues pruned to eliminate duplicates Z: 10 10.617 1.696 0.202 0.870 1.000 0.889 CB 1.267 10 residues pruned to eliminate duplicates Z: 23 37.187 2.051 1.014 0.920 0.955 0.591 CA 1.416 23 residues pruned to eliminate duplicates Z: 24 35.291 2.027 0.992 0.914 0.957 0.783 CB 1.347 24 residues pruned to eliminate duplicates Z: 24 41.600 2.069 1.022 0.949 1.000 0.826 CA 1.431 24 residues pruned to eliminate duplicates Z: 23 47.837 2.098 1.298 0.956 1.000 0.545 CA 1.452 24 residues pruned to eliminate duplicates Z: 24 34.154 2.056 0.690 0.954 1.000 0.826 CA 1.410 24 residues pruned to eliminate duplicates Z: 15 28.441 2.055 0.837 0.893 1.000 0.714 CB 1.445 15 residues pruned to eliminate duplicates Z: 13 19.173 1.927 0.630 0.922 1.000 0.917 CB 1.239 13 residues pruned to eliminate duplicates Z: 32 45.746 2.120 1.096 0.857 0.935 0.484 CB 1.456 32 residues pruned to eliminate duplicates Z: 11 7.613 1.545 0.189 0.680 0.900 0.500 CA 1.234 11 residues pruned to eliminate duplicates Z: 11 17.501 1.953 0.545 0.906 1.000 0.900 CB 1.305 11 residues pruned to eliminate duplicates Z: 20 29.722 1.942 0.762 0.927 1.000 0.947 CA 1.396 20 residues pruned to eliminate duplicates Z: 15 32.487 2.069 1.139 0.896 1.000 0.786 CB 1.406 15 residues pruned to eliminate duplicates Z: 30 39.945 2.134 0.777 0.918 0.931 0.517 CB 1.482 30 residues pruned to eliminate duplicates Z: 30 39.561 2.161 0.573 0.930 0.966 0.828 CA 1.564 30 residues pruned to eliminate duplicates Z: 23 28.018 1.939 0.764 0.913 1.000 0.682 CA 1.236 22 residues pruned to eliminate duplicates Z: 24 30.224 2.059 0.521 0.949 1.000 1.000 CA 1.389 25 residues pruned to eliminate duplicates Z: 21 22.289 1.870 0.453 0.943 0.950 0.950 CA 1.338 21 residues pruned to eliminate duplicates Z: 23 41.324 2.097 1.004 0.933 1.000 0.636 CA 1.463 23 residues pruned to eliminate duplicates Z: 24 29.133 2.010 0.664 0.731 0.957 0.478 CB 1.543 25 residues pruned to eliminate duplicates Z: 19 27.094 1.997 0.665 0.913 1.000 0.778 CA 1.359 19 residues pruned to eliminate duplicates Z: 14 20.468 2.118 0.492 0.871 1.000 0.846 CA 1.310 14 residues pruned to eliminate duplicates Z: 16 16.947 1.803 0.484 0.866 1.000 0.867 CB 1.197 16 residues pruned to eliminate duplicates Z: 11 24.916 2.123 0.993 0.908 0.900 0.900 CB 1.470 11 residues pruned to eliminate duplicates Z: 24 25.100 1.873 0.661 0.817 0.957 0.913 CB 1.335 24 residues pruned to eliminate duplicates Z: 9 23.725 2.108 0.963 0.872 1.000 0.500 CA 1.478 9 residues pruned to eliminate duplicates Z: 18 29.452 2.102 1.023 0.866 0.882 0.647 CB 1.394 18 residues pruned to eliminate duplicates Z: 19 20.304 1.863 0.631 0.668 0.944 0.667 CB 1.428 11 residues pruned to eliminate duplicates Z: 12 21.413 1.960 0.720 0.902 1.000 0.818 CB 1.366 12 residues pruned to eliminate duplicates Z: 29 56.624 2.143 1.201 0.963 0.964 0.607 CB 1.609 27 residues pruned to eliminate duplicates Z: 15 21.311 1.926 0.791 0.847 0.929 0.571 CB 1.320 15 residues pruned to eliminate duplicates Z: 6 8.347 1.603 0.460 0.827 1.000 0.800 CA 1.203 6 residues pruned to eliminate duplicates Z: 20 20.792 1.907 0.343 0.936 0.947 0.947 CA 1.369 20 residues pruned to eliminate duplicates Z: 19 30.458 1.981 0.650 0.927 1.000 0.444 CB 1.539 19 residues pruned to eliminate duplicates Z: 15 32.278 2.057 0.749 0.902 1.000 0.929 CB 1.710 15 residues pruned to eliminate duplicates Z: 11 10.642 1.758 0.697 0.806 0.800 0.600 CB 1.080 12 residues pruned to eliminate duplicates Z: 22 35.112 2.061 0.872 0.931 1.000 0.762 CA 1.388 22 residues pruned to eliminate duplicates Z: 21 31.456 1.886 0.903 0.913 0.950 0.500 CA 1.460 21 residues pruned to eliminate duplicates Z: 20 26.338 1.975 0.647 0.924 1.000 0.684 CA 1.305 20 residues pruned to eliminate duplicates Z: 16 25.904 1.890 1.124 0.914 0.933 0.467 CB 1.263 16 residues pruned to eliminate duplicates Z: 14 15.188 1.715 0.615 0.835 0.846 0.846 CB 1.346 14 residues pruned to eliminate duplicates Z: 19 30.068 1.973 0.718 0.926 1.000 0.667 CB 1.466 19 residues pruned to eliminate duplicates Z: 11 3.504 1.625 0.204 0.325 0.700 0.600 CB 0.980 11 residues pruned to eliminate duplicates Z: 12 10.913 1.758 0.136 0.878 0.909 0.818 CB 1.316 11 residues pruned to eliminate duplicates Z: 22 40.544 2.107 0.994 0.944 1.000 0.619 CB 1.457 22 residues pruned to eliminate duplicates Z: 14 20.304 1.905 0.628 0.922 1.000 1.000 CB 1.277 14 residues pruned to eliminate duplicates Z: 21 32.219 1.874 1.078 0.905 0.900 0.400 CB 1.463 21 residues pruned to eliminate duplicates Z: 12 10.417 1.458 0.374 0.894 1.000 0.636 CB 1.125 12 residues pruned to eliminate duplicates Z: 6 6.804 1.557 0.424 0.644 1.000 0.600 CA 1.199 5 residues pruned to eliminate duplicates Z: 14 17.651 1.969 0.512 0.881 1.000 0.923 CB 1.190 14 residues pruned to eliminate duplicates 7 1.971 1.290 0.178 0.339 0.667 0.333 CB 0.946 ? Z: 15 35.649 2.047 1.154 0.913 1.000 0.786 CB 1.529 15 residues pruned to eliminate duplicates Z: 20 19.318 1.851 0.582 0.813 0.895 0.579 CA 1.288 22 residues pruned to eliminate duplicates Z: 13 32.342 2.125 0.743 0.927 1.000 0.917 CB 1.766 13 residues pruned to eliminate duplicates Z: 23 28.643 2.058 0.573 0.700 1.000 0.636 CB 1.572 23 residues pruned to eliminate duplicates Z: 14 28.629 2.134 0.709 0.905 1.000 0.769 CA 1.550 14 residues pruned to eliminate duplicates Z: 10 12.947 1.638 0.449 0.886 1.000 1.000 CB 1.312 11 residues pruned to eliminate duplicates Z: 9 2.903 1.447 0.310 0.305 0.750 0.500 CB 0.896 Z: 28 50.333 2.179 1.064 0.926 0.963 0.407 CB 1.569 28 residues pruned to eliminate duplicates Z: 19 35.220 2.041 0.914 0.952 1.000 0.833 CA 1.463 18 residues pruned to eliminate duplicates Z: 8 6.333 1.656 0.213 0.582 0.857 0.857 CB 1.284 7 residues pruned to eliminate duplicates Z: 16 32.026 1.966 0.923 0.903 1.000 0.800 CB 1.559 16 residues pruned to eliminate duplicates Z: 22 24.634 2.014 0.410 0.947 1.000 1.000 CA 1.308 22 residues pruned to eliminate duplicates Z: 7 5.123 1.661 0.370 0.895 1.000 1.000 CB 0.659 7 residues pruned to eliminate duplicates Z: 11 10.819 1.591 0.287 0.888 1.000 0.900 N 1.204 11 residues pruned to eliminate duplicates Z: 11 13.815 1.603 0.525 0.911 1.000 0.800 CB 1.267 11 residues pruned to eliminate duplicates Z: 7 2.328 1.537 -0.297 0.904 1.000 1.000 CB 0.626 5 residues pruned to eliminate duplicates Z: 6 4.315 1.633 0.629 0.674 0.800 0.600 CB 0.772 5 residues pruned to eliminate duplicates Z: 21 8.372 1.586 0.474 0.365 0.850 0.550 CB 1.089 21 residues pruned to eliminate duplicates Z: 16 22.751 1.908 0.900 0.855 0.933 0.733 CB 1.282 16 residues pruned to eliminate duplicates Z: 15 20.698 1.956 0.850 0.861 0.929 0.714 CB 1.210 15 residues pruned to eliminate duplicates Z: 7 5.862 1.427 0.131 0.844 1.000 0.833 CB 1.103 5 residues pruned to eliminate duplicates Z: 24 27.787 2.001 0.552 0.915 1.000 0.913 CA 1.319 24 residues pruned to eliminate duplicates Z: 6 9.656 1.702 0.767 0.677 1.000 0.800 CA 1.220 6 residues pruned to eliminate duplicates Z: 6 4.781 1.323 1.051 0.525 1.000 0.600 CB 0.768 Z: 22 22.547 2.025 0.320 0.948 1.000 0.952 CA 1.271 22 residues pruned to eliminate duplicates Z: 6 2.197 1.475 -0.144 0.848 1.000 0.600 CB 0.577 6 residues pruned to eliminate duplicates Z: 30 26.547 1.918 0.869 0.791 0.966 0.586 CB 1.103 30 residues pruned to eliminate duplicates Z: 24 32.787 2.029 0.689 0.936 1.000 0.870 CA 1.389 24 residues pruned to eliminate duplicates Z: 12 23.554 2.042 0.796 0.892 0.909 0.818 CA 1.531 12 residues pruned to eliminate duplicates Z: 20 13.240 1.678 0.703 0.514 0.895 0.579 CB 1.172 22 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 51 48.365 2.073 0.962 0.795 0.880 0.640 CB 1.476 53 residues pruned to eliminate duplicates Z: 14 27.821 1.983 0.760 0.877 1.000 1.000 CA 1.606 14 residues pruned to eliminate duplicates Z: 54 52.396 2.063 0.916 0.831 0.943 0.717 CB 1.451 51 residues pruned to eliminate duplicates Z: 14 33.630 2.121 0.991 0.926 1.000 1.000 CB 1.550 14 residues pruned to eliminate duplicates Z: 16 27.509 2.029 1.052 0.847 0.933 0.733 CB 1.357 16 residues pruned to eliminate duplicates Z: 24 28.796 2.041 0.834 0.819 0.957 0.609 CB 1.271 22 residues pruned to eliminate duplicates Z: 15 37.152 2.021 1.088 0.943 1.000 1.000 CB 1.630 15 residues pruned to eliminate duplicates Z: 27 29.892 2.004 0.817 0.779 0.923 0.769 CB 1.364 25 residues pruned to eliminate duplicates Z: 16 30.923 1.981 0.983 0.909 1.000 1.000 CB 1.442 16 residues pruned to eliminate duplicates Z: 26 22.901 1.907 0.722 0.644 0.920 0.720 CB 1.326 26 residues pruned to eliminate duplicates Z: 14 38.870 2.139 1.152 0.921 1.000 0.923 CB 1.648 14 residues pruned to eliminate duplicates Z: 16 30.869 2.080 1.025 0.919 0.933 0.800 CB 1.429 16 residues pruned to eliminate duplicates Z: 27 23.098 1.866 0.764 0.703 0.885 0.500 CB 1.293 25 residues pruned to eliminate duplicates Z: 11 11.897 1.771 0.654 0.697 0.800 0.600 CA 1.342 11 residues pruned to eliminate duplicates Z: 8 10.746 1.989 0.308 0.836 1.000 0.714 CB 1.169 8 residues pruned to eliminate duplicates Z: 12 11.339 1.927 0.364 0.670 1.000 0.545 CB 1.111 13 residues pruned to eliminate duplicates Z: 24 26.007 1.902 0.641 0.850 0.913 0.783 CA 1.409 24 residues pruned to eliminate duplicates Z: 10 8.784 1.671 0.443 0.459 1.000 0.556 CB 1.265 10 residues pruned to eliminate duplicates Z: 10 9.795 1.790 0.248 0.778 1.000 0.778 CB 1.144 10 residues pruned to eliminate duplicates Z: 10 9.692 1.677 0.531 0.640 1.000 0.889 CB 1.104 7 residues pruned to eliminate duplicates Z: 9 10.116 1.826 0.239 0.811 1.000 0.875 CB 1.205 9 residues pruned to eliminate duplicates Z: 12 9.476 1.728 0.355 0.620 0.909 0.818 CB 1.198 12 residues pruned to eliminate duplicates Z: 52 36.773 1.994 0.562 0.764 0.961 0.706 CB 1.362 66 residues pruned to eliminate duplicates Z: 35 25.867 1.832 0.855 0.701 0.882 0.588 CB 1.232 19 residues pruned to eliminate duplicates Z: 30 49.433 2.181 0.819 0.938 1.000 0.862 CA 1.609 30 residues pruned to eliminate duplicates Z: 36 43.685 2.112 0.786 0.827 0.943 0.800 CB 1.565 36 residues pruned to eliminate duplicates Z: 36 39.397 2.108 0.732 0.818 0.886 0.743 CB 1.562 36 residues pruned to eliminate duplicates Z: 38 38.119 2.068 0.636 0.756 0.946 0.649 CB 1.558 38 residues pruned to eliminate duplicates Z: 41 39.493 2.038 0.719 0.783 0.925 0.725 CB 1.502 41 residues pruned to eliminate duplicates Z: 37 38.601 2.076 0.641 0.776 0.972 0.861 CA 1.522 37 residues pruned to eliminate duplicates Z: 27 31.599 1.987 0.839 0.690 0.962 0.846 CA 1.481 27 residues pruned to eliminate duplicates Z: 36 46.427 2.087 0.934 0.790 0.971 0.886 CB 1.551 36 residues pruned to eliminate duplicates Z: 34 46.580 2.127 1.001 0.835 0.939 0.727 CB 1.519 34 residues pruned to eliminate duplicates Z: 37 42.757 2.071 1.022 0.767 0.889 0.639 CB 1.511 37 residues pruned to eliminate duplicates Z: 33 48.345 2.133 1.028 0.777 0.969 0.531 CB 1.597 33 residues pruned to eliminate duplicates Z: 38 42.780 2.072 1.017 0.800 0.946 0.622 CB 1.369 38 residues pruned to eliminate duplicates Z: 41 43.391 2.031 0.972 0.789 0.950 0.575 CB 1.399 37 residues pruned to eliminate duplicates Z: 23 31.669 2.127 0.890 0.864 0.818 0.409 CB 1.505 23 residues pruned to eliminate duplicates Z: 38 42.890 2.076 0.948 0.810 0.946 0.514 CB 1.407 38 residues pruned to eliminate duplicates Z: 39 42.361 2.061 0.882 0.851 0.974 0.500 CB 1.347 39 residues pruned to eliminate duplicates Z: 37 46.335 2.080 1.032 0.827 0.944 0.500 CB 1.458 37 residues pruned to eliminate duplicates Z: 38 36.282 1.998 0.901 0.733 0.919 0.297 CB 1.386 38 residues pruned to eliminate duplicates Z: 34 41.001 2.099 1.081 0.787 0.879 0.485 CB 1.445 34 residues pruned to eliminate duplicates Z: 37 45.779 2.096 1.001 0.841 0.917 0.500 CB 1.480 37 residues pruned to eliminate duplicates Z: 33 45.453 2.171 1.086 0.811 0.844 0.438 CB 1.604 33 residues pruned to eliminate duplicates Z: 36 46.624 2.078 1.057 0.792 0.971 0.514 CB 1.469 36 residues pruned to eliminate duplicates Z: 49 39.767 1.986 0.826 0.694 0.938 0.542 CB 1.414 52 residues pruned to eliminate duplicates Z: 31 49.050 2.144 0.996 0.894 0.967 0.500 CB 1.553 31 residues pruned to eliminate duplicates Z: 37 43.632 2.079 0.939 0.838 0.917 0.583 CB 1.471 37 residues pruned to eliminate duplicates Z: 15 17.918 1.912 0.531 0.721 1.000 0.929 CA 1.340 15 residues pruned to eliminate duplicates Z: 15 19.927 1.896 0.668 0.790 1.000 0.786 CB 1.305 15 residues pruned to eliminate duplicates Z: 14 21.218 1.982 0.681 0.831 1.000 0.846 CB 1.327 14 residues pruned to eliminate duplicates Z: 16 21.404 1.920 0.604 0.843 1.000 0.600 CB 1.336 16 residues pruned to eliminate duplicates Z: 16 16.653 1.928 0.544 0.645 0.933 0.667 CB 1.351 16 residues pruned to eliminate duplicates Z: 14 17.985 1.854 0.543 0.725 1.000 0.769 CB 1.424 14 residues pruned to eliminate duplicates Z: 13 22.324 1.878 0.887 0.763 1.000 0.750 CA 1.441 13 residues pruned to eliminate duplicates Z: 15 23.161 1.967 0.680 0.834 1.000 0.857 CB 1.404 15 residues pruned to eliminate duplicates Z: 16 21.233 1.945 0.575 0.859 1.000 0.733 CB 1.316 16 residues pruned to eliminate duplicates Z: 16 17.773 1.950 0.473 0.672 1.000 0.867 CB 1.363 16 residues pruned to eliminate duplicates Z: 13 21.520 1.992 0.766 0.836 1.000 1.000 CB 1.321 13 residues pruned to eliminate duplicates Z: 15 20.083 1.917 0.564 0.786 1.000 0.929 CB 1.393 15 residues pruned to eliminate duplicates Z: 25 27.857 2.014 0.639 0.687 0.958 0.708 CB 1.514 25 residues pruned to eliminate duplicates Z: 24 27.840 2.057 0.531 0.692 1.000 0.783 CB 1.547 24 residues pruned to eliminate duplicates Z: 26 25.739 1.987 0.626 0.675 0.960 0.640 CB 1.413 26 residues pruned to eliminate duplicates Z: 32 24.059 1.865 0.671 0.581 0.935 0.613 CB 1.370 24 residues pruned to eliminate duplicates Z: 15 19.983 2.034 0.756 0.856 0.857 0.643 CA 1.287 15 residues pruned to eliminate duplicates Z: 31 24.743 1.940 0.658 0.564 0.933 0.433 CB 1.414 37 residues pruned to eliminate duplicates Z: 10 18.755 2.006 0.880 0.803 0.889 0.444 CA 1.431 10 residues pruned to eliminate duplicates Z: 25 30.018 1.998 0.734 0.690 1.000 0.667 CB 1.486 25 residues pruned to eliminate duplicates Z: 27 25.912 1.929 0.618 0.638 1.000 0.692 CB 1.430 27 residues pruned to eliminate duplicates Z: 24 30.081 2.043 0.598 0.705 1.000 0.609 CA 1.594 24 residues pruned to eliminate duplicates Z: 24 31.925 2.035 0.694 0.712 1.000 0.609 CB 1.593 33 residues pruned to eliminate duplicates Z: 14 31.036 2.190 1.118 0.756 0.923 0.769 CA 1.601 17 residues pruned to eliminate duplicates Z: 15 31.765 2.196 0.768 0.821 1.000 0.571 CA 1.656 14 residues pruned to eliminate duplicates Z: 7 7.703 1.961 0.150 0.551 0.833 0.167 CB 1.592 7 residues pruned to eliminate duplicates Z: 27 22.480 1.949 0.668 0.610 0.846 0.577 CB 1.445 27 residues pruned to eliminate duplicates Z: 7 9.656 2.015 0.199 0.421 1.000 0.500 CB 1.770 7 residues pruned to eliminate duplicates Z: 8 6.081 1.678 0.229 0.455 0.857 0.429 CA 1.361 8 residues pruned to eliminate duplicates Z: 30 25.041 1.959 0.669 0.583 0.966 0.621 CB 1.360 30 residues pruned to eliminate duplicates Z: 51 43.135 2.045 0.650 0.715 0.980 0.720 CB 1.519 43 residues pruned to eliminate duplicates Z: 21 30.472 2.089 0.734 0.937 0.900 0.850 CA 1.455 21 residues pruned to eliminate duplicates Z: 55 42.033 1.998 0.727 0.726 0.963 0.704 CB 1.404 55 residues pruned to eliminate duplicates Z: 23 38.626 2.068 0.983 0.946 1.000 0.682 CA 1.388 23 residues pruned to eliminate duplicates Z: 57 40.502 1.986 0.743 0.709 0.946 0.661 CB 1.366 56 residues pruned to eliminate duplicates Z: 23 32.884 2.058 0.735 0.937 1.000 0.682 CA 1.366 23 residues pruned to eliminate duplicates Z: 54 39.934 2.002 0.766 0.704 0.943 0.604 CB 1.366 53 residues pruned to eliminate duplicates Z: 23 39.759 2.091 1.018 0.942 1.000 0.682 CB 1.392 23 residues pruned to eliminate duplicates Z: 27 25.642 1.950 1.073 0.641 0.885 0.538 CB 1.232 27 residues pruned to eliminate duplicates Z: 56 39.124 1.991 0.745 0.714 0.945 0.618 CB 1.324 56 residues pruned to eliminate duplicates Z: 56 39.514 1.980 0.814 0.712 0.927 0.618 CB 1.320 56 residues pruned to eliminate duplicates Z: 53 44.250 2.031 0.853 0.721 0.942 0.673 CB 1.417 54 residues pruned to eliminate duplicates Z: 23 46.458 2.088 1.231 0.942 1.000 0.727 CA 1.474 23 residues pruned to eliminate duplicates Z: 52 49.268 2.042 0.925 0.743 0.980 0.647 CB 1.440 53 residues pruned to eliminate duplicates Z: 22 41.524 2.069 1.163 0.933 1.000 0.476 CB 1.413 22 residues pruned to eliminate duplicates Z: 55 42.880 1.988 0.888 0.732 0.944 0.574 CB 1.336 55 residues pruned to eliminate duplicates Z: 56 40.522 1.974 0.805 0.727 0.964 0.691 CB 1.298 56 residues pruned to eliminate duplicates Z: 57 43.210 1.955 0.927 0.710 0.946 0.625 CB 1.339 57 residues pruned to eliminate duplicates Z: 18 20.887 1.924 0.763 0.712 0.882 0.647 CB 1.396 18 residues pruned to eliminate duplicates Z: 21 31.490 1.993 0.775 0.846 1.000 0.600 CB 1.480 21 residues pruned to eliminate duplicates Z: 23 29.100 1.945 0.761 0.782 0.955 0.682 CB 1.480 23 residues pruned to eliminate duplicates Z: 21 28.243 1.964 0.833 0.827 0.950 0.700 CA 1.391 21 residues pruned to eliminate duplicates Z: 21 31.456 1.962 0.904 0.808 1.000 0.700 CB 1.440 21 residues pruned to eliminate duplicates Z: 22 25.399 1.926 0.713 0.815 0.905 0.619 CB 1.411 22 residues pruned to eliminate duplicates Z: 18 21.169 1.999 0.711 0.709 0.882 0.588 CB 1.407 18 residues pruned to eliminate duplicates Z: 20 27.669 1.998 0.700 0.858 0.947 0.737 CA 1.453 20 residues pruned to eliminate duplicates Z: 20 31.679 2.000 0.830 0.867 1.000 0.737 CB 1.453 20 residues pruned to eliminate duplicates Z: 20 31.358 1.987 0.879 0.864 1.000 0.789 CB 1.412 20 residues pruned to eliminate duplicates Z: 17 23.049 1.970 0.817 0.784 0.938 0.562 CB 1.337 17 residues pruned to eliminate duplicates Z: 20 33.449 1.965 0.937 0.880 1.000 0.632 CB 1.461 20 residues pruned to eliminate duplicates Z: 19 32.651 2.051 0.937 0.888 0.944 0.667 CB 1.478 19 residues pruned to eliminate duplicates Z: 21 17.650 1.920 0.706 0.759 0.750 0.250 CB 1.277 21 residues pruned to eliminate duplicates Z: 23 29.173 1.899 0.758 0.881 1.000 0.500 CB 1.349 23 residues pruned to eliminate duplicates Z: 20 28.732 1.990 0.847 0.841 0.947 0.263 CB 1.412 20 residues pruned to eliminate duplicates 174 residues left after pruning, divided into chains as follows: A: 16 B: 104 C: 54 CC for partial structure against native data = 49.08 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.391, Connect. = 0.752 for dens.mod. cycle 1 = 0.300, Contrast = 0.444, Connect. = 0.775 for dens.mod. cycle 2 = 0.300, Contrast = 0.517, Connect. = 0.792 for dens.mod. cycle 3 = 0.300, Contrast = 0.520, Connect. = 0.792 for dens.mod. cycle 4 = 0.300, Contrast = 0.525, Connect. = 0.792 for dens.mod. cycle 5 = 0.300, Contrast = 0.527, Connect. = 0.793 for dens.mod. cycle 6 = 0.300, Contrast = 0.530, Connect. = 0.794 for dens.mod. cycle 7 = 0.300, Contrast = 0.531, Connect. = 0.794 for dens.mod. cycle 8 = 0.300, Contrast = 0.533, Connect. = 0.795 for dens.mod. cycle 9 = 0.300, Contrast = 0.533, Connect. = 0.795 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 813 peaks > 0.5 sigma used to seed fragment search Space for about 215 unique residues taking solvent into account 201 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 30 52.244 2.190 0.910 0.952 1.000 0.621 CB 1.597 B: 30 38.847 2.124 0.582 0.921 0.966 0.828 CA 1.565 30 residues pruned to eliminate duplicates C: 29 47.145 2.238 0.827 0.938 0.893 0.571 CB 1.698 29 residues pruned to eliminate duplicates D: 30 43.773 2.188 0.744 0.916 0.931 0.724 CB 1.616 30 residues pruned to eliminate duplicates E: 11 14.845 1.825 0.546 0.776 1.000 0.800 CA 1.304 F: 31 42.501 2.149 0.632 0.909 1.000 0.733 CA 1.570 31 residues pruned to eliminate duplicates G: 15 41.469 2.126 1.168 0.945 1.000 0.929 CA 1.664 H: 30 43.437 2.176 0.837 0.926 0.897 0.621 CB 1.579 30 residues pruned to eliminate duplicates I: 15 23.622 2.027 0.512 0.894 1.000 0.929 CB 1.478 J: 15 24.830 1.995 0.671 0.877 1.000 0.786 CA 1.445 15 residues pruned to eliminate duplicates K: 24 40.245 2.137 0.841 0.947 0.957 0.826 CB 1.540 L: 32 45.016 2.095 0.821 0.941 0.968 0.452 CB 1.520 32 residues pruned to eliminate duplicates M: 25 41.924 2.105 0.899 0.922 1.000 0.583 CA 1.506 25 residues pruned to eliminate duplicates N: 29 52.103 2.224 0.978 0.946 0.929 0.464 CB 1.667 30 residues pruned to eliminate duplicates O: 29 54.763 2.226 1.067 0.941 0.929 0.643 CB 1.680 29 residues pruned to eliminate duplicates P: 16 32.930 2.023 0.949 0.905 1.000 1.000 CA 1.535 15 residues pruned to eliminate duplicates Q: 12 14.236 1.910 0.554 0.896 0.909 0.636 CB 1.140 R: 30 48.685 2.144 0.970 0.915 1.000 0.379 CB 1.512 30 residues pruned to eliminate duplicates S: 16 35.049 2.065 0.944 0.935 1.000 0.933 CA 1.571 16 residues pruned to eliminate duplicates T: 18 19.553 1.797 0.658 0.918 0.941 0.765 CB 1.192 12 residues pruned to eliminate duplicates U: 22 35.250 1.928 0.875 0.920 1.000 0.571 CA 1.499 V: 13 30.392 2.129 0.807 0.907 1.000 0.917 CA 1.621 15 residues pruned to eliminate duplicates W: 14 28.677 2.056 0.816 0.894 1.000 0.846 CA 1.528 14 residues pruned to eliminate duplicates X: 16 23.787 2.045 0.366 0.930 1.000 1.000 CB 1.537 16 residues pruned to eliminate duplicates Y: 16 26.572 2.050 0.722 0.917 1.000 0.600 CB 1.371 18 residues pruned to eliminate duplicates Z: 55 44.809 2.048 0.903 0.727 0.926 0.630 CB 1.377 37 residues pruned to eliminate duplicates Z: 28 48.975 2.215 0.892 0.932 0.963 0.667 CB 1.631 28 residues pruned to eliminate duplicates Z: 25 45.732 2.112 0.998 0.947 1.000 0.792 CB 1.528 25 residues pruned to eliminate duplicates Z: 15 25.348 2.045 0.610 0.881 1.000 0.857 CA 1.490 15 residues pruned to eliminate duplicates Z: 13 23.702 2.040 0.732 0.911 1.000 1.000 CB 1.373 13 residues pruned to eliminate duplicates Z: 23 22.547 1.873 0.698 0.805 0.818 0.727 CB 1.415 23 residues pruned to eliminate duplicates Z: 23 32.278 2.090 0.640 0.942 1.000 0.909 CA 1.392 23 residues pruned to eliminate duplicates Z: 12 18.668 1.724 0.823 0.914 1.000 0.909 CB 1.266 11 residues pruned to eliminate duplicates Z: 25 35.685 2.083 0.765 0.929 0.958 0.833 CA 1.447 25 residues pruned to eliminate duplicates Z: 14 26.903 2.115 0.788 0.879 0.923 0.692 CB 1.550 14 residues pruned to eliminate duplicates Z: 15 25.108 2.007 0.645 0.907 1.000 0.929 CB 1.444 15 residues pruned to eliminate duplicates Z: 31 42.493 2.127 0.994 0.933 0.900 0.467 CB 1.419 31 residues pruned to eliminate duplicates Z: 17 22.394 1.897 0.752 0.914 1.000 0.750 CB 1.191 16 residues pruned to eliminate duplicates Z: 11 20.473 2.026 0.573 0.923 1.000 0.700 CB 1.427 11 residues pruned to eliminate duplicates Z: 29 35.852 2.163 0.517 0.939 0.893 0.679 CB 1.608 29 residues pruned to eliminate duplicates Z: 20 38.654 2.028 0.925 0.953 1.000 0.737 CB 1.563 21 residues pruned to eliminate duplicates Z: 30 39.165 2.178 0.608 0.921 0.931 0.862 CA 1.569 30 residues pruned to eliminate duplicates Z: 16 29.879 2.062 1.068 0.935 0.867 0.267 CB 1.454 16 residues pruned to eliminate duplicates Z: 15 35.225 2.043 1.109 0.927 1.000 0.857 CA 1.531 15 residues pruned to eliminate duplicates Z: 24 46.722 2.129 1.073 0.953 1.000 0.783 CB 1.519 24 residues pruned to eliminate duplicates Z: 25 37.522 2.094 0.745 0.919 0.958 0.750 CA 1.542 25 residues pruned to eliminate duplicates Z: 16 33.942 2.055 0.896 0.932 1.000 0.867 CB 1.571 16 residues pruned to eliminate duplicates Z: 23 38.977 2.125 0.808 0.955 1.000 0.909 CA 1.486 23 residues pruned to eliminate duplicates Z: 20 34.550 1.975 0.935 0.936 1.000 0.632 CA 1.444 20 residues pruned to eliminate duplicates Z: 14 25.184 1.993 0.794 0.891 0.923 0.846 CB 1.522 14 residues pruned to eliminate duplicates Z: 23 39.177 2.135 0.915 0.931 0.955 0.864 CA 1.496 23 residues pruned to eliminate duplicates Z: 21 33.365 1.973 0.893 0.915 0.950 0.650 CA 1.486 21 residues pruned to eliminate duplicates Z: 22 30.171 1.942 0.736 0.896 0.952 0.714 CB 1.469 21 residues pruned to eliminate duplicates Z: 23 53.759 2.154 1.292 0.953 1.000 0.545 CB 1.599 23 residues pruned to eliminate duplicates Z: 21 37.669 2.020 0.928 0.929 1.000 0.650 CB 1.514 22 residues pruned to eliminate duplicates Z: 31 40.406 2.165 0.791 0.893 0.867 0.533 CB 1.575 31 residues pruned to eliminate duplicates Z: 24 35.057 2.111 0.635 0.923 1.000 0.826 CA 1.488 24 residues pruned to eliminate duplicates Z: 25 39.805 2.091 1.012 0.932 0.917 0.583 CB 1.471 25 residues pruned to eliminate duplicates Z: 22 28.953 1.949 0.660 0.918 0.952 0.905 CA 1.446 22 residues pruned to eliminate duplicates Z: 30 41.897 2.175 0.618 0.905 1.000 0.724 CA 1.574 30 residues pruned to eliminate duplicates Z: 24 38.387 2.103 0.904 0.927 0.957 0.826 CA 1.464 24 residues pruned to eliminate duplicates Z: 29 47.578 2.207 0.996 0.934 0.929 0.357 CB 1.533 29 residues pruned to eliminate duplicates Z: 21 34.301 1.950 1.010 0.912 0.950 0.650 CB 1.459 21 residues pruned to eliminate duplicates Z: 16 27.991 1.937 0.821 0.888 1.000 0.733 CA 1.476 16 residues pruned to eliminate duplicates Z: 13 24.559 2.105 0.764 0.895 1.000 0.750 CB 1.368 13 residues pruned to eliminate duplicates Z: 31 38.408 2.143 0.531 0.906 0.967 0.700 CB 1.572 31 residues pruned to eliminate duplicates Z: 29 56.724 2.229 1.076 0.937 1.000 0.321 CB 1.613 29 residues pruned to eliminate duplicates Z: 14 20.087 2.096 0.427 0.900 0.923 0.692 CB 1.441 14 residues pruned to eliminate duplicates Z: 25 46.483 2.035 1.178 0.939 1.000 0.542 CB 1.488 25 residues pruned to eliminate duplicates Z: 15 22.797 1.820 1.035 0.886 0.929 0.786 CB 1.278 15 residues pruned to eliminate duplicates Z: 14 22.432 2.056 0.444 0.914 1.000 1.000 CA 1.483 14 residues pruned to eliminate duplicates Z: 24 47.862 2.125 1.189 0.942 1.000 0.609 CB 1.488 24 residues pruned to eliminate duplicates Z: 16 26.475 2.006 0.687 0.909 1.000 0.933 CB 1.434 17 residues pruned to eliminate duplicates Z: 20 31.958 2.032 0.808 0.936 0.947 0.895 CB 1.467 20 residues pruned to eliminate duplicates Z: 22 30.298 1.979 0.665 0.884 1.000 0.810 CB 1.449 22 residues pruned to eliminate duplicates Z: 11 13.184 1.749 0.436 0.855 1.000 0.900 CB 1.225 11 residues pruned to eliminate duplicates Z: 16 32.417 2.059 0.848 0.903 1.000 0.867 CB 1.568 16 residues pruned to eliminate duplicates Z: 14 23.917 2.061 0.731 0.869 1.000 0.769 CA 1.358 14 residues pruned to eliminate duplicates Z: 21 31.005 1.995 0.729 0.889 0.950 0.750 CB 1.523 21 residues pruned to eliminate duplicates Z: 17 25.340 2.008 0.747 0.865 0.875 0.812 CA 1.511 17 residues pruned to eliminate duplicates Z: 9 10.426 1.753 0.236 0.895 1.000 0.875 CB 1.219 Z: 8 8.646 1.593 0.198 0.743 1.000 0.429 CB 1.378 8 residues pruned to eliminate duplicates Z: 31 40.121 2.135 0.535 0.927 0.967 0.867 CA 1.621 31 residues pruned to eliminate duplicates Z: 24 50.238 2.119 1.260 0.959 1.000 0.739 CB 1.499 24 residues pruned to eliminate duplicates Z: 11 12.379 1.581 0.322 0.914 1.000 1.000 CA 1.324 9 residues pruned to eliminate duplicates Z: 16 36.761 2.065 1.003 0.909 1.000 0.800 CA 1.630 16 residues pruned to eliminate duplicates Z: 22 34.714 1.944 0.981 0.922 0.952 0.762 CA 1.452 22 residues pruned to eliminate duplicates Z: 16 25.102 2.033 0.514 0.920 1.000 0.800 CB 1.483 16 residues pruned to eliminate duplicates Z: 16 24.034 2.038 0.522 0.899 1.000 0.867 CB 1.430 16 residues pruned to eliminate duplicates Z: 24 26.382 2.046 0.365 0.906 1.000 0.826 CA 1.401 24 residues pruned to eliminate duplicates Z: 25 44.689 2.049 1.155 0.947 1.000 0.500 CB 1.427 25 residues pruned to eliminate duplicates Z: 10 11.155 1.670 0.309 0.848 1.000 0.667 CB 1.262 10 residues pruned to eliminate duplicates Z: 15 27.565 2.011 0.908 0.891 1.000 0.571 CB 1.379 15 residues pruned to eliminate duplicates Z: 31 52.959 2.162 0.991 0.932 1.000 0.600 CB 1.568 30 residues pruned to eliminate duplicates Z: 28 47.294 2.212 0.847 0.925 0.963 0.815 CA 1.624 28 residues pruned to eliminate duplicates Z: 25 21.262 1.988 0.401 0.685 0.958 0.542 CB 1.372 25 residues pruned to eliminate duplicates Z: 17 23.623 1.914 0.661 0.914 1.000 0.812 CB 1.314 17 residues pruned to eliminate duplicates Z: 25 25.387 2.042 0.318 0.932 1.000 0.875 CA 1.345 25 residues pruned to eliminate duplicates Z: 30 44.501 2.208 0.880 0.907 0.897 0.414 CB 1.578 30 residues pruned to eliminate duplicates Z: 24 38.539 2.108 0.848 0.932 0.957 0.783 CB 1.506 24 residues pruned to eliminate duplicates Z: 20 20.874 2.010 0.347 0.923 1.000 0.895 CA 1.243 20 residues pruned to eliminate duplicates Z: 22 22.626 1.917 0.406 0.916 0.952 0.857 CA 1.359 22 residues pruned to eliminate duplicates Z: 31 45.224 2.134 0.903 0.918 0.933 0.633 CB 1.537 31 residues pruned to eliminate duplicates Z: 21 33.007 1.959 0.776 0.942 1.000 0.900 CB 1.471 21 residues pruned to eliminate duplicates Z: 33 45.533 2.053 0.961 0.903 0.969 0.469 CB 1.471 32 residues pruned to eliminate duplicates Z: 22 36.923 1.977 1.010 0.927 0.952 0.524 CB 1.492 21 residues pruned to eliminate duplicates Z: 17 22.697 1.887 0.592 0.913 1.000 0.938 CB 1.336 17 residues pruned to eliminate duplicates Z: 12 17.126 1.876 0.504 0.879 0.909 0.818 CB 1.459 12 residues pruned to eliminate duplicates Z: 19 26.474 2.138 0.944 0.875 0.778 0.333 CB 1.404 19 residues pruned to eliminate duplicates Z: 22 25.810 1.950 0.497 0.895 1.000 0.857 CA 1.384 21 residues pruned to eliminate duplicates Z: 14 18.058 2.048 0.439 0.896 0.923 0.923 CA 1.319 14 residues pruned to eliminate duplicates Z: 24 19.742 2.030 0.168 0.909 0.957 0.870 CA 1.288 24 residues pruned to eliminate duplicates Z: 22 28.869 1.933 0.636 0.882 0.952 0.810 CA 1.513 22 residues pruned to eliminate duplicates Z: 24 32.565 2.098 0.501 0.948 1.000 0.957 CA 1.490 24 residues pruned to eliminate duplicates Z: 21 25.117 1.885 0.540 0.932 0.950 0.850 CB 1.423 21 residues pruned to eliminate duplicates Z: 29 45.047 2.227 0.671 0.942 0.929 0.857 CB 1.709 29 residues pruned to eliminate duplicates Z: 10 10.799 1.692 0.291 0.786 1.000 0.667 CB 1.281 10 residues pruned to eliminate duplicates Z: 17 26.610 1.903 0.993 0.914 1.000 0.562 CB 1.241 16 residues pruned to eliminate duplicates Z: 36 25.016 1.933 0.377 0.716 0.971 0.743 CB 1.344 29 residues pruned to eliminate duplicates Z: 9 9.437 1.514 0.558 0.866 1.000 0.875 CB 1.036 Z: 50 46.853 2.067 0.939 0.776 0.939 0.735 CB 1.395 50 residues pruned to eliminate duplicates Z: 22 35.998 2.126 0.701 0.944 1.000 0.952 CA 1.504 22 residues pruned to eliminate duplicates Z: 7 8.701 1.953 -0.162 0.895 1.000 0.833 CA 1.555 7 residues pruned to eliminate duplicates Z: 26 27.479 2.006 0.455 0.904 1.000 0.920 CA 1.341 26 residues pruned to eliminate duplicates Z: 17 21.239 1.811 0.871 0.914 1.000 0.875 CB 1.108 17 residues pruned to eliminate duplicates Z: 11 14.706 1.854 0.559 0.911 1.000 0.700 CB 1.140 11 residues pruned to eliminate duplicates Z: 16 28.979 2.037 0.670 0.929 1.000 1.000 CA 1.539 16 residues pruned to eliminate duplicates Z: 17 27.134 1.922 0.804 0.876 1.000 0.875 CB 1.421 17 residues pruned to eliminate duplicates Z: 6 9.527 1.831 0.754 0.799 0.800 0.800 CB 1.277 6 residues pruned to eliminate duplicates Z: 29 53.542 2.205 0.967 0.939 1.000 0.429 CB 1.622 31 residues pruned to eliminate duplicates Z: 27 23.274 1.954 0.588 0.649 0.923 0.731 CB 1.386 27 residues pruned to eliminate duplicates Z: 24 30.402 1.880 0.842 0.876 0.957 0.783 CB 1.391 24 residues pruned to eliminate duplicates Z: 8 8.707 1.733 0.381 0.756 1.000 0.857 CA 1.094 8 residues pruned to eliminate duplicates Z: 15 4.246 1.705 0.150 0.346 0.714 0.571 CB 0.957 12 residues pruned to eliminate duplicates Z: 21 27.714 1.920 0.829 0.910 0.900 0.850 CA 1.391 21 residues pruned to eliminate duplicates Z: 17 33.621 1.964 1.045 0.925 1.000 0.812 CB 1.469 17 residues pruned to eliminate duplicates Z: 29 40.246 2.180 0.551 0.923 0.964 0.893 CA 1.639 29 residues pruned to eliminate duplicates Z: 11 15.836 1.581 0.644 0.908 1.000 0.700 CA 1.368 14 residues pruned to eliminate duplicates Z: 32 38.506 1.986 1.094 0.829 0.968 0.516 CB 1.293 32 residues pruned to eliminate duplicates Z: 11 19.286 2.009 0.507 0.871 1.000 0.900 CB 1.469 11 residues pruned to eliminate duplicates Z: 8 6.452 1.700 0.067 0.853 1.000 0.714 CB 0.994 8 residues pruned to eliminate duplicates Z: 10 16.430 1.727 0.623 0.910 1.000 0.556 CB 1.386 11 residues pruned to eliminate duplicates Z: 30 36.320 2.131 0.480 0.918 1.000 0.828 CA 1.508 30 residues pruned to eliminate duplicates Z: 11 8.020 1.593 0.239 0.558 1.000 0.600 CB 1.214 11 residues pruned to eliminate duplicates Z: 14 3.572 1.520 0.442 0.154 0.615 0.462 CA 1.122 14 residues pruned to eliminate duplicates Z: 16 22.631 2.021 0.447 0.900 1.000 0.933 CA 1.428 16 residues pruned to eliminate duplicates Z: 34 25.495 1.872 0.579 0.671 1.000 0.758 CB 1.283 30 residues pruned to eliminate duplicates Z: 7 11.180 1.669 0.453 0.897 1.000 1.000 CA 1.347 7 residues pruned to eliminate duplicates Z: 11 13.079 1.741 0.486 0.848 1.000 0.700 CB 1.186 11 residues pruned to eliminate duplicates Z: 7 4.103 1.454 0.307 0.583 1.000 0.500 CB 0.814 7 residues pruned to eliminate duplicates Z: 23 27.010 1.925 0.648 0.879 0.955 0.773 CA 1.380 23 residues pruned to eliminate duplicates Z: 15 29.205 1.968 0.811 0.920 1.000 0.857 CA 1.543 15 residues pruned to eliminate duplicates Z: 23 27.043 1.911 0.895 0.812 0.909 0.636 CB 1.335 23 residues pruned to eliminate duplicates Z: 12 18.931 1.880 0.644 0.901 1.000 0.727 CB 1.318 12 residues pruned to eliminate duplicates Z: 14 36.140 2.119 1.066 0.901 1.000 0.385 CB 1.635 14 residues pruned to eliminate duplicates Z: 15 3.776 1.692 0.246 0.194 0.786 0.286 CB 0.878 15 residues pruned to eliminate duplicates Z: 48 33.700 1.969 0.578 0.703 0.957 0.723 CB 1.374 50 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 18 19.379 1.827 0.460 0.911 1.000 0.941 CB 1.249 18 residues pruned to eliminate duplicates Z: 17 19.417 1.885 0.358 0.835 1.000 0.812 CA 1.421 17 residues pruned to eliminate duplicates Z: 17 22.264 1.893 0.563 0.804 1.000 0.812 CB 1.443 17 residues pruned to eliminate duplicates Z: 17 21.136 1.933 0.697 0.784 0.938 0.688 CB 1.338 17 residues pruned to eliminate duplicates Z: 19 20.269 1.844 0.560 0.850 1.000 0.833 CB 1.231 19 residues pruned to eliminate duplicates Z: 18 18.970 1.892 0.565 0.757 0.882 0.706 CB 1.401 18 residues pruned to eliminate duplicates Z: 18 22.314 1.894 0.607 0.750 1.000 0.765 CB 1.423 18 residues pruned to eliminate duplicates Z: 16 24.334 1.969 0.632 0.811 1.000 0.733 CB 1.492 16 residues pruned to eliminate duplicates Z: 18 22.740 1.950 0.621 0.736 1.000 0.765 CB 1.412 18 residues pruned to eliminate duplicates Z: 17 23.085 1.936 0.785 0.858 0.938 0.562 CB 1.312 17 residues pruned to eliminate duplicates Z: 16 24.463 2.025 0.604 0.827 1.000 0.600 CB 1.466 16 residues pruned to eliminate duplicates Z: 17 24.315 1.927 0.699 0.781 1.000 0.812 CB 1.450 17 residues pruned to eliminate duplicates Z: 20 21.840 1.890 0.610 0.679 1.000 0.632 CB 1.397 20 residues pruned to eliminate duplicates Z: 16 26.464 2.012 0.818 0.860 0.933 0.800 CB 1.472 17 residues pruned to eliminate duplicates Z: 22 25.321 1.919 0.454 0.892 1.000 0.952 CA 1.422 22 residues pruned to eliminate duplicates Z: 21 25.376 1.968 0.525 0.848 0.950 0.900 CA 1.476 21 residues pruned to eliminate duplicates Z: 22 25.821 1.963 0.451 0.848 1.000 0.810 CB 1.467 22 residues pruned to eliminate duplicates Z: 39 28.627 1.892 0.699 0.698 0.947 0.658 CB 1.273 37 residues pruned to eliminate duplicates Z: 20 32.666 2.035 0.909 0.908 0.895 0.789 CB 1.531 20 residues pruned to eliminate duplicates Z: 41 29.320 1.831 0.776 0.698 0.900 0.575 CB 1.322 41 residues pruned to eliminate duplicates Z: 38 28.233 1.894 0.759 0.720 0.892 0.649 CB 1.280 38 residues pruned to eliminate duplicates Z: 40 28.529 1.855 0.832 0.669 0.872 0.564 CB 1.319 40 residues pruned to eliminate duplicates Z: 19 16.693 1.850 0.690 0.625 0.833 0.500 CA 1.343 19 residues pruned to eliminate duplicates Z: 24 35.407 1.948 0.989 0.843 1.000 0.870 CB 1.419 24 residues pruned to eliminate duplicates Z: 21 32.738 1.974 0.892 0.919 0.950 0.650 CB 1.454 21 residues pruned to eliminate duplicates Z: 42 27.673 1.879 0.718 0.706 0.902 0.634 CB 1.230 42 residues pruned to eliminate duplicates Z: 34 29.013 1.897 0.705 0.738 0.939 0.606 CB 1.342 34 residues pruned to eliminate duplicates Z: 23 33.704 2.000 0.792 0.855 1.000 0.727 CB 1.480 23 residues pruned to eliminate duplicates Z: 36 31.169 1.907 0.900 0.779 0.914 0.600 CB 1.244 36 residues pruned to eliminate duplicates Z: 24 32.657 1.956 0.977 0.813 0.957 0.696 CB 1.403 24 residues pruned to eliminate duplicates Z: 22 37.387 1.989 1.051 0.884 1.000 0.524 CB 1.446 22 residues pruned to eliminate duplicates Z: 24 33.636 1.955 1.054 0.840 0.957 0.609 CB 1.363 24 residues pruned to eliminate duplicates Z: 36 26.948 1.883 0.750 0.742 0.914 0.657 CB 1.217 36 residues pruned to eliminate duplicates Z: 40 28.680 1.843 0.896 0.701 0.897 0.615 CB 1.219 40 residues pruned to eliminate duplicates Z: 42 26.900 1.845 0.780 0.679 0.927 0.659 CB 1.171 42 residues pruned to eliminate duplicates Z: 46 28.136 1.804 0.864 0.678 0.889 0.467 CB 1.191 46 residues pruned to eliminate duplicates Z: 43 26.683 1.860 0.704 0.658 0.905 0.714 CB 1.240 43 residues pruned to eliminate duplicates Z: 14 9.219 1.747 0.651 0.606 0.769 0.692 CB 1.042 14 residues pruned to eliminate duplicates Z: 45 25.798 1.840 0.673 0.664 0.909 0.705 CB 1.194 45 residues pruned to eliminate duplicates Z: 38 29.274 1.862 0.768 0.749 0.946 0.730 CB 1.236 38 residues pruned to eliminate duplicates Z: 34 30.143 1.885 0.799 0.760 0.939 0.788 CB 1.307 34 residues pruned to eliminate duplicates Z: 12 9.289 1.812 0.422 0.703 0.909 0.818 CB 0.994 12 residues pruned to eliminate duplicates Z: 8 11.366 1.885 0.539 0.724 1.000 0.857 CB 1.210 8 residues pruned to eliminate duplicates Z: 15 9.343 1.750 0.428 0.549 0.857 0.571 CB 1.110 15 residues pruned to eliminate duplicates Z: 17 7.840 1.784 0.207 0.551 0.812 0.562 CB 1.066 17 residues pruned to eliminate duplicates Z: 14 10.855 1.813 0.278 0.664 1.000 0.769 CB 1.116 14 residues pruned to eliminate duplicates Z: 14 9.847 1.775 0.366 0.588 0.923 0.846 CB 1.122 14 residues pruned to eliminate duplicates Z: 75 47.576 1.974 0.591 0.765 0.986 0.743 CB 1.411 75 residues pruned to eliminate duplicates Z: 27 11.193 1.761 0.222 0.542 0.923 0.538 CB 1.061 27 residues pruned to eliminate duplicates Z: 54 37.681 2.019 0.527 0.773 0.962 0.792 CB 1.371 54 residues pruned to eliminate duplicates Z: 16 10.488 1.794 0.385 0.595 0.933 0.600 CB 1.067 16 residues pruned to eliminate duplicates Z: 91 56.221 2.029 0.720 0.745 0.933 0.667 CB 1.461 92 residues pruned to eliminate duplicates Z: 7 4.176 1.528 0.448 0.645 0.833 0.167 CB 0.808 7 residues pruned to eliminate duplicates Z: 82 46.499 2.014 0.629 0.704 0.926 0.679 CB 1.412 82 residues pruned to eliminate duplicates Z: 58 45.109 2.087 0.676 0.739 0.877 0.684 CB 1.571 58 residues pruned to eliminate duplicates Z: 40 44.014 2.108 0.726 0.819 0.949 0.846 CB 1.549 40 residues pruned to eliminate duplicates Z: 82 45.656 1.984 0.704 0.690 0.889 0.630 CB 1.418 82 residues pruned to eliminate duplicates Z: 53 53.062 2.129 0.837 0.807 0.942 0.808 CB 1.528 53 residues pruned to eliminate duplicates Z: 133 62.381 1.985 0.682 0.737 0.955 0.682 CB 1.377 133 residues pruned to eliminate duplicates Z: 35 49.187 2.176 0.836 0.830 0.971 0.824 CB 1.635 35 residues pruned to eliminate duplicates Z: 51 39.248 2.047 0.654 0.742 0.900 0.600 CB 1.467 51 residues pruned to eliminate duplicates Z: 50 37.853 2.054 0.487 0.729 0.980 0.694 CB 1.471 50 residues pruned to eliminate duplicates Z: 52 51.308 2.147 0.826 0.783 0.882 0.745 CB 1.619 52 residues pruned to eliminate duplicates Z: 51 43.632 2.039 0.736 0.786 0.960 0.780 CB 1.413 51 residues pruned to eliminate duplicates Z: 51 45.765 2.025 0.840 0.790 0.960 0.680 CB 1.403 51 residues pruned to eliminate duplicates Z: 54 40.449 2.022 0.634 0.776 0.943 0.660 CB 1.397 54 residues pruned to eliminate duplicates Z: 35 43.539 2.120 1.011 0.790 0.912 0.618 CB 1.489 35 residues pruned to eliminate duplicates Z: 42 57.404 2.187 0.994 0.876 0.951 0.634 CB 1.570 42 residues pruned to eliminate duplicates Z: 94 43.061 1.957 0.672 0.654 0.882 0.613 CB 1.340 94 residues pruned to eliminate duplicates Z: 37 46.307 2.155 0.915 0.795 0.944 0.472 CB 1.529 37 residues pruned to eliminate duplicates Z: 36 47.108 2.144 0.948 0.844 0.914 0.629 CB 1.552 36 residues pruned to eliminate duplicates Z: 36 43.389 2.124 1.043 0.769 0.886 0.629 CB 1.504 36 residues pruned to eliminate duplicates Z: 52 42.540 2.028 0.745 0.776 0.961 0.725 CB 1.373 52 residues pruned to eliminate duplicates Z: 51 39.498 2.048 0.685 0.713 0.920 0.560 CB 1.451 51 residues pruned to eliminate duplicates Z: 69 47.277 2.037 0.755 0.708 0.926 0.559 CB 1.433 69 residues pruned to eliminate duplicates Z: 68 48.693 2.067 0.764 0.720 0.910 0.627 CB 1.470 68 residues pruned to eliminate duplicates Z: 114 54.874 2.006 0.652 0.721 0.947 0.664 CB 1.348 114 residues pruned to eliminate duplicates Z: 57 53.399 2.090 0.872 0.763 0.964 0.518 CB 1.497 57 residues pruned to eliminate duplicates Z: 35 43.001 2.145 0.803 0.798 0.912 0.618 CB 1.611 35 residues pruned to eliminate duplicates Z: 127 59.307 2.002 0.711 0.687 0.937 0.548 CB 1.388 127 residues pruned to eliminate duplicates Z: 66 50.344 2.050 0.880 0.751 0.923 0.523 CB 1.403 66 residues pruned to eliminate duplicates Z: 52 56.586 2.132 0.974 0.805 0.941 0.529 CB 1.533 52 residues pruned to eliminate duplicates Z: 74 44.058 1.996 0.703 0.705 0.945 0.562 CB 1.332 74 residues pruned to eliminate duplicates Z: 52 50.198 2.093 1.007 0.743 0.882 0.353 CB 1.525 52 residues pruned to eliminate duplicates Z: 93 60.575 2.020 0.905 0.785 0.935 0.587 CB 1.367 93 residues pruned to eliminate duplicates Z: 91 53.138 2.014 0.695 0.739 0.956 0.544 CB 1.386 91 residues pruned to eliminate duplicates Z: 79 48.237 1.951 0.809 0.690 0.949 0.590 CB 1.370 79 residues pruned to eliminate duplicates Z: 30 30.935 2.006 0.817 0.709 0.931 0.724 CB 1.400 30 residues pruned to eliminate duplicates Z: 92 61.048 2.032 0.889 0.753 0.945 0.516 CB 1.408 92 residues pruned to eliminate duplicates Z: 70 44.729 2.002 0.756 0.664 0.913 0.580 CB 1.441 70 residues pruned to eliminate duplicates Z: 80 57.639 2.049 0.846 0.757 0.949 0.595 CB 1.437 80 residues pruned to eliminate duplicates Z: 142 64.253 2.011 0.703 0.716 0.950 0.652 CB 1.368 142 residues pruned to eliminate duplicates Z: 70 51.655 2.047 0.873 0.722 0.942 0.478 CB 1.410 70 residues pruned to eliminate duplicates Z: 24 22.066 1.836 0.898 0.654 0.870 0.609 CB 1.315 24 residues pruned to eliminate duplicates Z: 70 50.377 2.018 0.833 0.690 0.971 0.449 CB 1.418 70 residues pruned to eliminate duplicates Z: 23 29.176 2.018 0.852 0.751 0.909 0.636 CB 1.463 23 residues pruned to eliminate duplicates Z: 66 51.046 2.069 0.751 0.761 0.969 0.585 CB 1.430 66 residues pruned to eliminate duplicates Z: 54 55.114 2.110 0.987 0.784 0.962 0.453 CB 1.461 54 residues pruned to eliminate duplicates Z: 59 49.386 2.079 0.847 0.788 0.897 0.603 CB 1.462 59 residues pruned to eliminate duplicates Z: 20 29.863 2.107 0.930 0.770 0.895 0.737 CB 1.483 20 residues pruned to eliminate duplicates Z: 137 59.180 1.994 0.725 0.681 0.919 0.581 CB 1.358 137 residues pruned to eliminate duplicates Z: 84 44.453 1.964 0.744 0.686 0.904 0.590 CB 1.329 84 residues pruned to eliminate duplicates Z: 66 54.411 2.077 0.871 0.734 0.954 0.569 CB 1.476 66 residues pruned to eliminate duplicates Z: 35 27.643 1.985 0.700 0.660 0.882 0.471 CB 1.372 35 residues pruned to eliminate duplicates Z: 127 64.136 2.022 0.714 0.735 0.944 0.675 CB 1.413 127 residues pruned to eliminate duplicates Z: 36 19.186 1.838 0.510 0.571 0.857 0.486 CB 1.274 36 residues pruned to eliminate duplicates Z: 53 39.516 1.942 0.768 0.713 0.923 0.769 CB 1.425 53 residues pruned to eliminate duplicates Z: 40 26.449 1.890 0.622 0.651 0.923 0.718 CB 1.300 40 residues pruned to eliminate duplicates Z: 89 59.312 2.046 0.786 0.753 0.943 0.636 CB 1.463 89 residues pruned to eliminate duplicates Z: 14 11.791 1.867 0.346 0.532 1.000 0.615 CB 1.260 14 residues pruned to eliminate duplicates Z: 48 32.098 1.903 0.565 0.707 0.979 0.638 CB 1.330 48 residues pruned to eliminate duplicates Z: 13 14.781 1.961 0.478 0.604 1.000 0.583 CB 1.333 13 residues pruned to eliminate duplicates Z: 14 11.154 1.853 0.312 0.568 0.923 0.615 CB 1.291 14 residues pruned to eliminate duplicates Z: 19 25.817 2.081 0.510 0.881 1.000 0.944 CA 1.403 19 residues pruned to eliminate duplicates Z: 54 40.678 2.057 0.570 0.728 0.962 0.792 CB 1.464 55 residues pruned to eliminate duplicates Z: 25 27.949 2.073 0.336 0.945 1.000 0.875 CA 1.425 25 residues pruned to eliminate duplicates Z: 50 39.781 2.041 0.598 0.767 0.959 0.735 CB 1.434 50 residues pruned to eliminate duplicates Z: 20 31.187 2.106 0.811 0.846 0.947 0.842 CB 1.472 20 residues pruned to eliminate duplicates Z: 31 35.879 2.040 0.912 0.777 0.967 0.800 CB 1.360 31 residues pruned to eliminate duplicates Z: 56 38.132 2.017 0.668 0.712 0.909 0.745 CB 1.387 56 residues pruned to eliminate duplicates Z: 36 24.917 1.929 0.681 0.673 0.857 0.571 CB 1.292 36 residues pruned to eliminate duplicates Z: 30 32.444 2.003 0.822 0.804 0.931 0.724 CB 1.359 30 residues pruned to eliminate duplicates Z: 28 38.138 2.093 0.950 0.796 0.963 0.704 CB 1.441 28 residues pruned to eliminate duplicates Z: 32 30.536 2.021 0.827 0.749 0.903 0.742 CB 1.316 32 residues pruned to eliminate duplicates Z: 56 40.434 2.010 0.848 0.700 0.891 0.582 CB 1.373 56 residues pruned to eliminate duplicates Z: 56 46.155 2.031 0.838 0.719 0.982 0.673 CB 1.393 56 residues pruned to eliminate duplicates Z: 31 38.792 2.055 1.004 0.750 1.000 0.667 CB 1.376 31 residues pruned to eliminate duplicates Z: 60 39.847 1.959 0.725 0.671 0.966 0.593 CB 1.356 60 residues pruned to eliminate duplicates Z: 54 47.818 2.060 0.889 0.740 0.943 0.698 CB 1.443 54 residues pruned to eliminate duplicates Z: 26 45.652 2.089 1.161 0.900 1.000 0.640 CB 1.445 26 residues pruned to eliminate duplicates Z: 45 46.083 2.016 1.043 0.772 0.977 0.545 CB 1.357 45 residues pruned to eliminate duplicates Z: 30 40.699 2.058 1.137 0.815 0.966 0.552 CB 1.354 30 residues pruned to eliminate duplicates Z: 51 45.193 2.059 0.849 0.755 0.940 0.640 CB 1.423 51 residues pruned to eliminate duplicates Z: 30 38.525 2.055 1.070 0.809 0.966 0.586 CB 1.330 30 residues pruned to eliminate duplicates Z: 16 35.938 2.059 1.364 0.861 0.933 0.600 CB 1.500 16 residues pruned to eliminate duplicates Z: 57 42.153 1.998 0.841 0.704 0.929 0.625 CB 1.370 57 residues pruned to eliminate duplicates Z: 56 42.258 2.009 0.795 0.720 0.945 0.582 CB 1.370 56 residues pruned to eliminate duplicates Z: 56 43.439 2.026 0.834 0.723 0.964 0.582 CB 1.337 56 residues pruned to eliminate duplicates Z: 33 38.084 1.975 1.123 0.764 0.969 0.531 CB 1.312 33 residues pruned to eliminate duplicates Z: 32 37.637 2.041 1.129 0.776 0.935 0.645 CB 1.303 32 residues pruned to eliminate duplicates Z: 55 45.382 2.046 0.863 0.741 0.981 0.574 CB 1.331 55 residues pruned to eliminate duplicates Z: 56 45.280 2.032 0.849 0.721 0.964 0.636 CB 1.381 56 residues pruned to eliminate duplicates Z: 55 42.999 2.052 0.774 0.741 0.944 0.722 CB 1.372 55 residues pruned to eliminate duplicates Z: 31 23.603 1.945 0.601 0.601 0.933 0.667 CB 1.347 31 residues pruned to eliminate duplicates Z: 55 45.602 2.035 0.948 0.723 0.944 0.574 CB 1.355 54 residues pruned to eliminate duplicates Z: 13 26.914 2.158 0.582 0.907 1.000 0.833 CA 1.618 13 residues pruned to eliminate duplicates Z: 41 34.701 1.952 0.721 0.700 1.000 0.600 CB 1.360 57 residues pruned to eliminate duplicates Z: 16 27.699 1.942 0.786 0.867 1.000 0.733 CB 1.509 16 residues pruned to eliminate duplicates Z: 58 40.975 1.986 0.853 0.692 0.930 0.491 CB 1.330 58 residues pruned to eliminate duplicates Z: 12 30.373 2.169 0.921 0.926 1.000 0.909 CB 1.541 12 residues pruned to eliminate duplicates Z: 24 24.155 2.032 0.534 0.713 0.913 0.652 CB 1.459 24 residues pruned to eliminate duplicates Z: 45 31.613 1.967 0.737 0.626 0.909 0.545 CB 1.363 45 residues pruned to eliminate duplicates Z: 57 38.581 1.992 0.837 0.677 0.893 0.536 CB 1.341 57 residues pruned to eliminate duplicates Z: 25 23.562 1.999 0.494 0.684 0.958 0.458 CB 1.419 25 residues pruned to eliminate duplicates Z: 55 43.520 2.050 0.844 0.726 0.926 0.537 CB 1.379 55 residues pruned to eliminate duplicates Z: 28 23.269 1.965 0.605 0.612 0.889 0.481 CB 1.435 28 residues pruned to eliminate duplicates Z: 14 29.005 2.170 0.799 0.834 1.000 0.692 CB 1.544 14 residues pruned to eliminate duplicates Z: 26 26.962 2.011 0.658 0.670 0.960 0.600 CB 1.441 26 residues pruned to eliminate duplicates Z: 7 8.072 1.817 0.407 0.560 0.833 0.500 CA 1.459 7 residues pruned to eliminate duplicates Z: 25 26.201 2.018 0.602 0.682 0.958 0.458 CB 1.460 25 residues pruned to eliminate duplicates Z: 55 45.226 2.040 0.918 0.713 0.963 0.648 CB 1.346 55 residues pruned to eliminate duplicates Z: 25 25.135 2.028 0.514 0.690 0.958 0.625 CB 1.465 25 residues pruned to eliminate duplicates Z: 48 31.956 1.930 0.841 0.631 0.915 0.574 CB 1.268 48 residues pruned to eliminate duplicates Z: 26 23.308 2.003 0.490 0.661 0.960 0.760 CB 1.401 26 residues pruned to eliminate duplicates 164 residues left after pruning, divided into chains as follows: A: 164 CC for partial structure against native data = 45.19 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.378, Connect. = 0.748 for dens.mod. cycle 1 = 0.300, Contrast = 0.432, Connect. = 0.771 for dens.mod. cycle 2 = 0.300, Contrast = 0.504, Connect. = 0.791 for dens.mod. cycle 3 = 0.300, Contrast = 0.508, Connect. = 0.791 for dens.mod. cycle 4 = 0.300, Contrast = 0.514, Connect. = 0.791 for dens.mod. cycle 5 = 0.300, Contrast = 0.518, Connect. = 0.791 for dens.mod. cycle 6 = 0.300, Contrast = 0.521, Connect. = 0.792 for dens.mod. cycle 7 = 0.300, Contrast = 0.523, Connect. = 0.793 for dens.mod. cycle 8 = 0.300, Contrast = 0.525, Connect. = 0.794 for dens.mod. cycle 9 = 0.300, Contrast = 0.526, Connect. = 0.794 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 834 peaks > 0.5 sigma used to seed fragment search Space for about 215 unique residues taking solvent into account 211 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 28 56.196 2.247 1.172 0.948 0.963 0.630 CB 1.590 B: 31 35.871 2.132 0.412 0.930 1.000 0.900 CA 1.521 30 residues pruned to eliminate duplicates C: 41 55.626 2.144 0.990 0.874 0.950 0.750 CB 1.579 23 residues pruned to eliminate duplicates D: 31 40.252 2.116 0.837 0.898 0.900 0.800 CB 1.503 31 residues pruned to eliminate duplicates E: 30 40.679 2.156 0.780 0.906 0.897 0.793 CB 1.562 30 residues pruned to eliminate duplicates F: 25 32.553 2.060 0.720 0.917 0.958 0.667 CB 1.381 G: 32 38.037 2.134 0.645 0.898 0.935 0.645 CB 1.488 32 residues pruned to eliminate duplicates H: 17 29.971 1.982 0.891 0.882 1.000 1.000 CA 1.447 17 residues pruned to eliminate duplicates I: 24 25.437 1.872 0.637 0.837 0.957 0.826 CA 1.353 24 residues pruned to eliminate duplicates J: 16 32.565 2.024 1.040 0.901 1.000 0.867 CB 1.454 15 residues pruned to eliminate duplicates K: 25 30.167 2.090 0.430 0.898 1.000 0.833 CB 1.474 25 residues pruned to eliminate duplicates L: 24 33.632 2.068 0.639 0.931 1.000 0.783 CA 1.445 24 residues pruned to eliminate duplicates M: 24 32.053 2.087 0.543 0.934 1.000 0.870 CB 1.447 24 residues pruned to eliminate duplicates N: 29 42.855 2.210 0.671 0.937 0.929 0.750 CB 1.644 29 residues pruned to eliminate duplicates O: 17 31.953 2.013 0.853 0.927 1.000 0.812 CA 1.501 17 residues pruned to eliminate duplicates P: 30 41.342 2.164 0.696 0.900 0.931 0.724 CA 1.605 30 residues pruned to eliminate duplicates Q: 14 28.146 2.057 0.826 0.918 1.000 0.846 CB 1.466 R: 14 29.626 2.128 0.905 0.899 1.000 0.769 CA 1.449 14 residues pruned to eliminate duplicates S: 14 23.275 2.059 0.578 0.875 1.000 0.692 CA 1.445 14 residues pruned to eliminate duplicates T: 23 32.205 1.928 0.758 0.894 1.000 0.682 CA 1.452 U: 23 35.269 2.056 0.682 0.943 1.000 0.864 CB 1.506 23 residues pruned to eliminate duplicates V: 12 21.489 2.037 0.603 0.843 1.000 0.727 CB 1.477 12 residues pruned to eliminate duplicates W: 16 36.318 2.062 0.995 0.931 1.000 0.867 CB 1.593 17 residues pruned to eliminate duplicates X: 28 39.566 2.164 0.842 0.897 0.889 0.667 CB 1.538 28 residues pruned to eliminate duplicates Y: 17 31.336 2.232 0.784 0.915 0.938 0.875 CB 1.483 17 residues pruned to eliminate duplicates Z: 16 37.074 2.087 0.998 0.937 1.000 0.800 CB 1.598 16 residues pruned to eliminate duplicates Z: 15 26.155 2.030 0.661 0.898 1.000 0.786 CA 1.482 14 residues pruned to eliminate duplicates Z: 15 33.672 2.102 0.849 0.917 1.000 0.929 CB 1.635 15 residues pruned to eliminate duplicates Z: 22 32.758 1.933 0.876 0.900 0.905 0.333 CB 1.556 22 residues pruned to eliminate duplicates Z: 14 20.683 2.086 0.355 0.898 1.000 0.769 CA 1.452 14 residues pruned to eliminate duplicates Z: 32 47.006 2.141 0.996 0.907 0.968 0.613 CB 1.450 32 residues pruned to eliminate duplicates Z: 26 43.064 2.012 1.095 0.945 1.000 0.480 CB 1.414 25 residues pruned to eliminate duplicates Z: 30 49.826 2.206 0.901 0.932 0.966 0.483 CB 1.597 31 residues pruned to eliminate duplicates Z: 24 35.672 2.091 0.607 0.949 1.000 0.870 CB 1.527 24 residues pruned to eliminate duplicates Z: 22 31.108 1.972 0.720 0.878 1.000 0.524 CA 1.453 22 residues pruned to eliminate duplicates Z: 24 38.509 2.104 0.779 0.957 1.000 0.870 CA 1.473 24 residues pruned to eliminate duplicates Z: 24 38.070 2.087 0.804 0.960 1.000 0.609 CB 1.444 24 residues pruned to eliminate duplicates Z: 25 36.372 2.073 0.767 0.914 0.958 0.750 CB 1.495 25 residues pruned to eliminate duplicates Z: 29 53.490 2.226 1.134 0.943 0.929 0.357 CB 1.588 29 residues pruned to eliminate duplicates Z: 16 35.938 2.061 1.037 0.913 1.000 0.933 CB 1.565 16 residues pruned to eliminate duplicates Z: 13 24.246 2.026 0.746 0.879 1.000 0.833 CA 1.436 13 residues pruned to eliminate duplicates Z: 28 46.404 2.206 1.016 0.916 0.926 0.481 CB 1.532 28 residues pruned to eliminate duplicates Z: 32 42.179 2.112 0.702 0.900 1.000 0.806 CB 1.505 32 residues pruned to eliminate duplicates Z: 17 24.433 1.958 0.672 0.849 1.000 0.750 CB 1.383 17 residues pruned to eliminate duplicates Z: 29 46.250 2.210 0.728 0.935 0.964 0.786 CA 1.654 29 residues pruned to eliminate duplicates Z: 19 21.680 2.023 0.232 0.953 1.000 0.889 CB 1.411 19 residues pruned to eliminate duplicates Z: 24 41.522 2.088 0.941 0.946 1.000 0.739 CB 1.478 25 residues pruned to eliminate duplicates Z: 13 20.029 2.063 0.722 0.911 0.917 0.667 CB 1.259 13 residues pruned to eliminate duplicates Z: 25 28.801 2.058 0.398 0.921 1.000 0.792 CB 1.438 24 residues pruned to eliminate duplicates Z: 25 42.545 2.078 1.104 0.960 1.000 0.708 CB 1.361 26 residues pruned to eliminate duplicates Z: 8 12.054 1.960 0.337 0.891 1.000 1.000 CB 1.251 Z: 23 36.618 2.000 0.944 0.876 0.955 0.727 CA 1.529 23 residues pruned to eliminate duplicates Z: 21 32.777 2.005 0.783 0.903 0.950 0.700 CB 1.538 21 residues pruned to eliminate duplicates Z: 30 34.767 2.149 0.466 0.927 1.000 0.793 CA 1.436 30 residues pruned to eliminate duplicates Z: 25 24.952 2.044 0.662 0.671 0.917 0.583 CB 1.397 16 residues pruned to eliminate duplicates Z: 29 48.845 2.208 0.999 0.927 0.893 0.464 CB 1.642 29 residues pruned to eliminate duplicates Z: 22 25.881 1.904 0.470 0.890 1.000 0.857 CB 1.451 22 residues pruned to eliminate duplicates Z: 22 23.733 1.931 0.365 0.897 0.952 0.810 CA 1.477 22 residues pruned to eliminate duplicates Z: 15 36.829 2.092 1.023 0.922 1.000 0.857 CB 1.635 15 residues pruned to eliminate duplicates Z: 23 30.099 1.932 0.933 0.868 0.818 0.545 CB 1.535 23 residues pruned to eliminate duplicates Z: 23 38.872 2.097 1.025 0.935 0.955 0.727 CB 1.425 23 residues pruned to eliminate duplicates Z: 13 29.668 2.149 0.822 0.896 1.000 0.750 CB 1.567 13 residues pruned to eliminate duplicates Z: 14 16.317 1.839 0.865 0.912 1.000 0.692 CB 0.934 Z: 21 22.639 1.982 0.644 0.895 0.800 0.400 CB 1.392 21 residues pruned to eliminate duplicates Z: 9 11.090 1.761 0.193 0.884 1.000 0.625 CB 1.349 Z: 21 31.564 2.028 0.726 0.916 0.900 0.600 CB 1.582 21 residues pruned to eliminate duplicates Z: 11 11.525 1.724 0.361 0.903 1.000 0.800 CB 1.107 10 residues pruned to eliminate duplicates Z: 20 33.061 1.983 0.856 0.901 0.947 0.421 CB 1.552 20 residues pruned to eliminate duplicates Z: 22 34.972 2.002 0.819 0.887 1.000 0.762 CA 1.510 22 residues pruned to eliminate duplicates Z: 17 26.608 2.010 0.635 0.878 1.000 1.000 CB 1.469 17 residues pruned to eliminate duplicates Z: 8 9.658 1.838 0.188 0.877 1.000 0.857 CB 1.214 8 residues pruned to eliminate duplicates Z: 10 12.563 1.852 0.541 0.853 0.889 0.778 CA 1.220 8 residues pruned to eliminate duplicates Z: 31 47.133 2.161 0.970 0.917 0.933 0.633 CB 1.529 31 residues pruned to eliminate duplicates Z: 9 12.258 1.782 0.241 0.911 1.000 1.000 CB 1.390 9 residues pruned to eliminate duplicates Z: 14 21.692 2.066 0.590 0.858 1.000 0.692 CB 1.348 14 residues pruned to eliminate duplicates Z: 16 34.795 1.963 1.114 0.926 1.000 0.800 CB 1.519 16 residues pruned to eliminate duplicates Z: 16 26.756 2.022 0.655 0.869 1.000 0.933 CB 1.508 16 residues pruned to eliminate duplicates Z: 23 32.166 1.967 0.775 0.868 1.000 0.636 CA 1.435 23 residues pruned to eliminate duplicates Z: 24 37.159 2.094 0.678 0.939 1.000 0.826 CA 1.532 24 residues pruned to eliminate duplicates Z: 20 27.821 1.980 0.754 0.868 0.947 0.684 CA 1.418 20 residues pruned to eliminate duplicates Z: 17 26.126 1.943 0.862 0.914 0.875 0.688 CB 1.460 17 residues pruned to eliminate duplicates Z: 19 28.171 2.144 0.812 0.899 0.889 0.611 CB 1.375 19 residues pruned to eliminate duplicates Z: 22 29.110 1.963 0.775 0.888 0.905 0.762 CA 1.452 22 residues pruned to eliminate duplicates Z: 22 32.186 2.003 0.648 0.907 1.000 0.857 CA 1.512 22 residues pruned to eliminate duplicates Z: 31 49.715 2.116 1.008 0.921 0.933 0.400 CB 1.611 31 residues pruned to eliminate duplicates Z: 20 33.766 2.038 0.836 0.950 0.947 0.579 CB 1.507 20 residues pruned to eliminate duplicates Z: 24 40.319 2.089 1.006 0.950 0.957 0.522 CB 1.446 24 residues pruned to eliminate duplicates Z: 21 27.152 1.966 0.593 0.889 0.950 0.900 CA 1.469 21 residues pruned to eliminate duplicates Z: 22 26.267 1.960 0.647 0.890 0.857 0.810 CA 1.489 22 residues pruned to eliminate duplicates Z: 11 11.353 1.661 0.456 0.888 1.000 0.800 CB 1.069 11 residues pruned to eliminate duplicates Z: 88 49.883 2.019 0.737 0.724 0.943 0.632 CB 1.321 75 residues pruned to eliminate duplicates Z: 23 23.231 2.009 0.199 0.918 1.000 0.909 CA 1.449 23 residues pruned to eliminate duplicates Z: 10 11.370 1.762 0.490 0.885 1.000 0.778 CB 1.043 10 residues pruned to eliminate duplicates Z: 29 52.516 2.219 1.009 0.927 0.964 0.429 CB 1.617 29 residues pruned to eliminate duplicates Z: 17 12.914 1.634 0.555 0.918 1.000 0.875 CB 0.896 17 residues pruned to eliminate duplicates Z: 16 30.624 1.984 0.837 0.902 1.000 0.800 CA 1.547 16 residues pruned to eliminate duplicates Z: 17 36.069 2.022 1.178 0.901 1.000 0.750 CB 1.461 17 residues pruned to eliminate duplicates Z: 17 20.753 1.930 0.420 0.937 1.000 0.938 CA 1.317 17 residues pruned to eliminate duplicates Z: 25 19.136 1.981 0.536 0.645 0.875 0.708 CB 1.281 25 residues pruned to eliminate duplicates Z: 25 32.862 2.093 0.551 0.926 1.000 0.833 CB 1.449 25 residues pruned to eliminate duplicates Z: 9 14.498 1.861 0.417 0.914 1.000 0.875 CB 1.375 9 residues pruned to eliminate duplicates Z: 16 30.533 2.106 0.865 0.910 0.933 0.733 CB 1.524 16 residues pruned to eliminate duplicates Z: 23 28.629 2.041 0.464 0.930 1.000 0.864 CA 1.429 23 residues pruned to eliminate duplicates Z: 91 61.460 2.045 0.855 0.767 0.967 0.633 CB 1.394 91 residues pruned to eliminate duplicates Z: 21 28.322 1.980 0.703 0.896 0.900 0.600 CB 1.495 21 residues pruned to eliminate duplicates Z: 12 12.761 1.698 0.475 0.858 1.000 0.727 CB 1.131 12 residues pruned to eliminate duplicates Z: 24 28.813 1.946 0.513 0.901 1.000 0.826 CA 1.457 24 residues pruned to eliminate duplicates Z: 11 12.790 1.794 0.548 0.785 0.900 0.500 CB 1.259 11 residues pruned to eliminate duplicates Z: 11 9.190 1.642 0.454 0.851 0.900 0.800 CB 1.001 11 residues pruned to eliminate duplicates Z: 27 17.718 1.932 0.374 0.631 0.923 0.577 CB 1.254 27 residues pruned to eliminate duplicates Z: 9 10.061 1.749 0.433 0.870 1.000 0.750 CB 1.036 9 residues pruned to eliminate duplicates Z: 24 36.457 2.087 0.842 0.938 0.957 0.696 CB 1.438 24 residues pruned to eliminate duplicates Z: 13 25.533 2.153 0.813 0.877 0.917 0.667 CB 1.495 13 residues pruned to eliminate duplicates Z: 13 23.520 2.054 0.595 0.914 1.000 0.833 CA 1.466 13 residues pruned to eliminate duplicates Z: 22 6.784 1.715 0.255 0.355 0.714 0.381 CB 1.127 22 residues pruned to eliminate duplicates Z: 16 33.539 2.059 0.915 0.916 1.000 0.867 CA 1.550 16 residues pruned to eliminate duplicates Z: 13 15.810 1.852 0.422 0.907 0.917 0.833 CA 1.344 13 residues pruned to eliminate duplicates Z: 6 8.437 1.597 0.675 0.769 1.000 0.600 CB 1.111 6 residues pruned to eliminate duplicates Z: 47 22.707 1.808 0.426 0.575 0.935 0.652 CB 1.292 47 residues pruned to eliminate duplicates Z: 29 56.574 2.241 1.112 0.952 0.964 0.643 CB 1.614 29 residues pruned to eliminate duplicates Z: 16 14.653 1.687 0.699 0.919 1.000 0.667 CB 0.930 16 residues pruned to eliminate duplicates Z: 60 39.149 2.002 0.565 0.751 0.949 0.661 CB 1.369 60 residues pruned to eliminate duplicates Z: 15 15.626 1.734 0.592 0.924 1.000 1.000 CB 1.063 15 residues pruned to eliminate duplicates Z: 21 36.686 1.974 0.985 0.936 1.000 0.400 CB 1.458 21 residues pruned to eliminate duplicates Z: 10 9.838 1.822 0.258 0.862 0.889 0.778 CB 1.182 10 residues pruned to eliminate duplicates Z: 16 7.888 1.743 0.199 0.570 0.800 0.600 CB 1.138 13 residues pruned to eliminate duplicates Z: 14 18.949 2.047 0.826 0.855 0.923 0.308 CB 1.124 14 residues pruned to eliminate duplicates Z: 10 9.188 1.678 -0.020 0.837 1.000 0.778 CB 1.394 10 residues pruned to eliminate duplicates Z: 7 3.308 1.342 0.309 0.644 1.000 0.667 CB 0.672 Z: 10 6.563 1.586 0.310 0.836 0.889 0.556 CB 0.887 Z: 25 35.407 1.968 0.772 0.845 1.000 0.792 CA 1.540 24 residues pruned to eliminate duplicates Z: 21 27.503 1.983 0.519 0.909 1.000 0.850 CA 1.449 21 residues pruned to eliminate duplicates Z: 38 28.324 1.915 0.645 0.718 0.946 0.676 CB 1.283 38 residues pruned to eliminate duplicates Z: 29 32.606 2.143 0.410 0.932 0.964 0.929 CA 1.476 29 residues pruned to eliminate duplicates Z: 25 33.229 2.060 0.655 0.930 1.000 0.875 CA 1.391 25 residues pruned to eliminate duplicates Z: 13 9.801 1.585 0.324 0.918 1.000 0.917 CB 0.951 13 residues pruned to eliminate duplicates Z: 24 18.877 1.889 0.567 0.673 0.870 0.696 CB 1.303 24 residues pruned to eliminate duplicates Z: 64 55.306 2.079 0.958 0.785 0.937 0.476 CB 1.423 63 residues pruned to eliminate duplicates Z: 40 26.650 1.891 0.583 0.689 0.923 0.692 CB 1.299 40 residues pruned to eliminate duplicates Z: 11 10.174 1.774 0.200 0.800 0.900 0.700 CA 1.292 11 residues pruned to eliminate duplicates Z: 8 13.189 1.839 0.452 0.894 1.000 1.000 CB 1.339 8 residues pruned to eliminate duplicates Z: 10 5.404 1.572 0.378 0.513 0.778 0.667 CB 1.056 10 residues pruned to eliminate duplicates Z: 25 42.007 2.078 1.052 0.946 0.958 0.333 CB 1.451 25 residues pruned to eliminate duplicates Z: 7 9.154 1.963 0.258 0.836 1.000 1.000 CA 1.133 7 residues pruned to eliminate duplicates Z: 56 31.801 1.953 0.447 0.668 0.964 0.618 CB 1.347 56 residues pruned to eliminate duplicates Z: 25 23.656 2.036 0.413 0.692 1.000 0.708 CB 1.409 25 residues pruned to eliminate duplicates Z: 31 36.252 2.125 0.589 0.879 0.900 0.800 CB 1.579 31 residues pruned to eliminate duplicates Z: 22 33.653 2.014 0.910 0.815 0.952 0.571 CB 1.525 22 residues pruned to eliminate duplicates Z: 17 20.305 1.898 0.798 0.638 1.000 0.688 CA 1.307 17 residues pruned to eliminate duplicates Z: 13 24.922 2.093 0.793 0.905 0.917 0.667 CB 1.489 13 residues pruned to eliminate duplicates Z: 8 6.343 1.760 0.146 0.894 1.000 0.714 CB 0.853 8 residues pruned to eliminate duplicates Z: 13 21.265 1.879 0.639 0.859 1.000 0.667 CA 1.466 13 residues pruned to eliminate duplicates Z: 48 40.554 2.040 0.872 0.728 0.957 0.511 CB 1.318 48 residues pruned to eliminate duplicates Z: 32 42.076 2.192 0.751 0.837 0.935 0.806 CB 1.575 32 residues pruned to eliminate duplicates Z: 10 12.869 1.700 0.516 0.915 0.889 0.778 CB 1.324 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 21 30.239 2.046 0.524 0.898 1.000 0.900 CA 1.552 21 residues pruned to eliminate duplicates Z: 39 28.527 1.900 0.652 0.691 0.947 0.763 CB 1.307 39 residues pruned to eliminate duplicates Z: 25 29.442 1.967 0.687 0.776 0.958 0.750 CB 1.481 25 residues pruned to eliminate duplicates Z: 37 28.539 1.921 0.621 0.723 0.917 0.750 CB 1.362 37 residues pruned to eliminate duplicates Z: 25 32.871 1.978 0.762 0.797 1.000 0.667 CB 1.485 25 residues pruned to eliminate duplicates Z: 39 30.161 1.908 0.687 0.710 0.921 0.737 CB 1.365 38 residues pruned to eliminate duplicates Z: 22 29.570 1.924 0.783 0.833 0.952 0.667 CA 1.483 22 residues pruned to eliminate duplicates Z: 28 30.458 1.940 0.844 0.733 0.963 0.556 CB 1.380 28 residues pruned to eliminate duplicates Z: 162 61.715 2.007 0.574 0.695 0.919 0.727 CB 1.401 168 residues pruned to eliminate duplicates Z: 24 35.602 1.949 0.864 0.876 1.000 0.783 CB 1.485 24 residues pruned to eliminate duplicates Z: 25 34.382 1.972 0.924 0.785 1.000 0.625 CB 1.440 25 residues pruned to eliminate duplicates Z: 41 27.466 1.898 0.680 0.668 0.925 0.675 CB 1.260 41 residues pruned to eliminate duplicates Z: 25 32.988 1.963 0.963 0.798 0.958 0.750 CB 1.405 25 residues pruned to eliminate duplicates Z: 24 34.904 1.997 0.853 0.831 1.000 0.478 CB 1.478 24 residues pruned to eliminate duplicates Z: 42 29.383 1.906 0.741 0.684 0.927 0.512 CB 1.260 42 residues pruned to eliminate duplicates Z: 25 32.129 1.970 0.862 0.789 0.958 0.708 CB 1.448 25 residues pruned to eliminate duplicates Z: 24 31.139 1.968 0.822 0.803 0.957 0.652 CB 1.452 24 residues pruned to eliminate duplicates Z: 25 33.819 1.941 0.883 0.804 1.000 0.500 CB 1.449 25 residues pruned to eliminate duplicates Z: 25 33.169 1.963 0.864 0.816 0.958 0.583 CB 1.467 25 residues pruned to eliminate duplicates Z: 24 30.975 1.983 0.881 0.817 0.957 0.739 CB 1.375 24 residues pruned to eliminate duplicates Z: 24 33.055 1.966 1.045 0.807 0.957 0.348 CB 1.371 24 residues pruned to eliminate duplicates Z: 43 29.069 1.902 0.736 0.672 0.929 0.524 CB 1.248 43 residues pruned to eliminate duplicates Z: 42 31.096 1.904 0.760 0.697 0.951 0.537 CB 1.272 42 residues pruned to eliminate duplicates Z: 18 10.903 1.837 0.451 0.500 0.941 0.529 CB 1.054 18 residues pruned to eliminate duplicates Z: 16 10.486 1.806 0.445 0.593 0.867 0.533 CB 1.096 16 residues pruned to eliminate duplicates Z: 35 24.408 1.872 0.769 0.650 0.882 0.500 CB 1.246 35 residues pruned to eliminate duplicates Z: 37 31.757 1.946 0.724 0.749 0.944 0.611 CB 1.338 37 residues pruned to eliminate duplicates Z: 15 9.775 1.828 0.478 0.563 0.857 0.571 CB 1.062 15 residues pruned to eliminate duplicates Z: 15 9.490 1.784 0.317 0.551 0.857 0.714 CB 1.198 15 residues pruned to eliminate duplicates Z: 39 28.457 1.902 0.709 0.703 0.947 0.447 CB 1.245 39 residues pruned to eliminate duplicates Z: 37 33.335 1.941 0.808 0.752 0.972 0.611 CB 1.300 37 residues pruned to eliminate duplicates Z: 19 10.232 1.715 0.368 0.629 0.889 0.556 CB 1.024 19 residues pruned to eliminate duplicates Z: 15 8.701 1.758 0.381 0.550 0.786 0.643 CB 1.162 15 residues pruned to eliminate duplicates Z: 18 9.499 1.842 0.240 0.485 0.941 0.706 CB 1.088 18 residues pruned to eliminate duplicates Z: 20 9.337 1.796 0.331 0.459 0.947 0.632 CB 0.986 20 residues pruned to eliminate duplicates Z: 17 10.340 1.862 0.295 0.532 0.938 0.562 CB 1.108 17 residues pruned to eliminate duplicates Z: 42 27.778 1.897 0.665 0.669 0.927 0.610 CB 1.267 42 residues pruned to eliminate duplicates Z: 73 42.216 1.990 0.679 0.671 0.917 0.708 CB 1.387 73 residues pruned to eliminate duplicates Z: 126 57.566 2.059 0.567 0.715 0.920 0.712 CB 1.428 126 residues pruned to eliminate duplicates Z: 36 40.117 2.136 0.697 0.768 0.943 0.857 CB 1.565 36 residues pruned to eliminate duplicates Z: 35 43.406 2.149 0.734 0.792 0.971 0.794 CB 1.593 35 residues pruned to eliminate duplicates Z: 36 39.869 2.102 0.709 0.798 0.943 0.800 CB 1.533 36 residues pruned to eliminate duplicates Z: 140 59.417 2.031 0.581 0.703 0.950 0.712 CB 1.374 137 residues pruned to eliminate duplicates Z: 29 36.686 2.154 0.581 0.865 0.964 0.750 CA 1.547 29 residues pruned to eliminate duplicates Z: 90 54.831 2.070 0.634 0.741 0.944 0.719 CB 1.467 90 residues pruned to eliminate duplicates Z: 76 45.770 2.002 0.672 0.738 0.907 0.573 CB 1.406 76 residues pruned to eliminate duplicates Z: 91 50.753 2.046 0.629 0.717 0.922 0.733 CB 1.430 91 residues pruned to eliminate duplicates Z: 123 54.719 2.045 0.522 0.689 0.951 0.664 CB 1.408 123 residues pruned to eliminate duplicates Z: 31 35.724 2.109 0.483 0.904 1.000 0.867 CA 1.485 31 residues pruned to eliminate duplicates Z: 35 43.760 2.152 0.689 0.816 1.000 0.853 CB 1.568 35 residues pruned to eliminate duplicates Z: 95 51.482 2.053 0.591 0.731 0.936 0.660 CB 1.411 95 residues pruned to eliminate duplicates Z: 37 38.729 2.099 0.678 0.755 0.944 0.750 CA 1.546 37 residues pruned to eliminate duplicates Z: 35 41.105 2.148 0.703 0.826 0.941 0.824 CB 1.543 35 residues pruned to eliminate duplicates Z: 35 39.946 2.135 0.766 0.762 0.941 0.676 CB 1.529 35 residues pruned to eliminate duplicates Z: 36 38.093 2.091 0.881 0.798 0.857 0.657 CB 1.471 36 residues pruned to eliminate duplicates Z: 68 47.518 2.065 0.748 0.708 0.910 0.657 CB 1.462 68 residues pruned to eliminate duplicates Z: 36 44.388 2.160 0.844 0.776 0.943 0.771 CB 1.566 36 residues pruned to eliminate duplicates Z: 123 58.814 2.040 0.647 0.693 0.934 0.689 CB 1.422 122 residues pruned to eliminate duplicates Z: 29 37.968 2.119 0.917 0.872 0.857 0.500 CB 1.502 29 residues pruned to eliminate duplicates Z: 36 45.468 2.108 0.996 0.820 0.971 0.629 CB 1.424 36 residues pruned to eliminate duplicates Z: 53 48.955 2.079 0.862 0.769 0.942 0.654 CB 1.467 53 residues pruned to eliminate duplicates Z: 36 39.376 2.113 1.024 0.789 0.829 0.314 CB 1.457 36 residues pruned to eliminate duplicates Z: 57 55.743 2.111 0.935 0.813 0.964 0.589 CB 1.440 57 residues pruned to eliminate duplicates Z: 35 41.187 2.096 1.001 0.802 0.941 0.471 CB 1.375 35 residues pruned to eliminate duplicates Z: 111 62.009 2.074 0.727 0.719 0.936 0.709 CB 1.446 112 residues pruned to eliminate duplicates Z: 30 44.125 2.181 0.965 0.916 0.897 0.552 CB 1.506 30 residues pruned to eliminate duplicates Z: 88 58.944 2.072 0.759 0.754 0.954 0.632 CB 1.450 88 residues pruned to eliminate duplicates Z: 79 49.255 1.972 0.881 0.749 0.936 0.423 CB 1.286 79 residues pruned to eliminate duplicates Z: 35 40.223 2.142 1.014 0.816 0.853 0.353 CB 1.424 35 residues pruned to eliminate duplicates Z: 99 60.084 2.041 0.848 0.740 0.969 0.541 CB 1.338 99 residues pruned to eliminate duplicates Z: 87 58.068 2.078 0.843 0.759 0.907 0.593 CB 1.432 87 residues pruned to eliminate duplicates Z: 125 57.817 2.026 0.731 0.701 0.895 0.597 CB 1.378 125 residues pruned to eliminate duplicates Z: 89 59.569 2.074 0.777 0.754 0.943 0.625 CB 1.458 89 residues pruned to eliminate duplicates Z: 90 51.907 2.037 0.732 0.701 0.910 0.562 CB 1.427 90 residues pruned to eliminate duplicates Z: 89 53.915 2.047 0.825 0.713 0.898 0.580 CB 1.413 89 residues pruned to eliminate duplicates Z: 77 46.531 2.036 0.674 0.724 0.947 0.724 CB 1.351 77 residues pruned to eliminate duplicates Z: 82 50.702 2.032 0.799 0.726 0.926 0.593 CB 1.357 82 residues pruned to eliminate duplicates Z: 88 45.699 2.028 0.575 0.712 0.920 0.713 CB 1.376 88 residues pruned to eliminate duplicates Z: 56 52.654 2.085 0.921 0.796 0.945 0.691 CB 1.446 56 residues pruned to eliminate duplicates Z: 52 38.561 2.049 0.503 0.743 0.980 0.706 CB 1.439 52 residues pruned to eliminate duplicates Z: 90 55.073 2.058 0.756 0.739 0.921 0.596 CB 1.416 90 residues pruned to eliminate duplicates Z: 70 46.074 2.037 0.886 0.721 0.855 0.551 CB 1.383 70 residues pruned to eliminate duplicates Z: 106 49.692 2.003 0.725 0.681 0.886 0.629 CB 1.341 106 residues pruned to eliminate duplicates Z: 63 35.989 2.026 0.543 0.685 0.903 0.710 CB 1.366 63 residues pruned to eliminate duplicates Z: 53 48.710 2.098 0.942 0.794 0.904 0.596 CB 1.417 53 residues pruned to eliminate duplicates Z: 19 26.880 2.093 0.880 0.748 0.833 0.667 CB 1.548 19 residues pruned to eliminate duplicates Z: 92 58.173 2.052 0.787 0.761 0.945 0.527 CB 1.395 92 residues pruned to eliminate duplicates Z: 87 57.373 2.074 0.726 0.767 0.965 0.593 CB 1.414 87 residues pruned to eliminate duplicates Z: 127 60.628 2.033 0.688 0.730 0.929 0.579 CB 1.377 127 residues pruned to eliminate duplicates Z: 100 60.024 2.069 0.768 0.745 0.939 0.606 CB 1.410 100 residues pruned to eliminate duplicates Z: 89 47.113 2.019 0.603 0.705 0.943 0.693 CB 1.365 89 residues pruned to eliminate duplicates Z: 133 62.439 1.973 0.711 0.740 0.939 0.561 CB 1.382 133 residues pruned to eliminate duplicates Z: 49 33.381 1.996 0.592 0.691 0.979 0.688 CB 1.300 49 residues pruned to eliminate duplicates Z: 139 61.224 2.011 0.720 0.730 0.913 0.572 CB 1.342 139 residues pruned to eliminate duplicates Z: 77 55.974 2.084 0.764 0.773 0.921 0.618 CB 1.490 77 residues pruned to eliminate duplicates Z: 99 53.094 2.028 0.816 0.721 0.888 0.633 CB 1.343 99 residues pruned to eliminate duplicates Z: 124 65.773 2.061 0.764 0.722 0.951 0.626 CB 1.404 123 residues pruned to eliminate duplicates Z: 10 8.782 1.816 0.229 0.667 0.889 0.556 CA 1.265 10 residues pruned to eliminate duplicates Z: 90 56.477 2.068 0.742 0.754 0.955 0.596 CB 1.388 90 residues pruned to eliminate duplicates Z: 90 60.281 2.075 0.797 0.760 0.944 0.607 CB 1.442 90 residues pruned to eliminate duplicates Z: 78 54.953 2.097 0.776 0.756 0.922 0.649 CB 1.452 78 residues pruned to eliminate duplicates Z: 130 62.082 2.008 0.752 0.724 0.915 0.605 CB 1.387 130 residues pruned to eliminate duplicates Z: 36 28.512 2.023 0.425 0.716 0.971 0.686 CB 1.415 36 residues pruned to eliminate duplicates Z: 62 37.799 1.994 0.497 0.717 0.918 0.738 CA 1.451 62 residues pruned to eliminate duplicates Z: 63 37.521 1.994 0.620 0.666 0.952 0.694 CB 1.329 63 residues pruned to eliminate duplicates Z: 61 37.347 2.005 0.548 0.695 0.950 0.783 CB 1.369 61 residues pruned to eliminate duplicates Z: 51 25.152 1.930 0.368 0.656 0.940 0.600 CB 1.240 51 residues pruned to eliminate duplicates Z: 107 55.002 2.015 0.771 0.709 0.925 0.585 CB 1.339 107 residues pruned to eliminate duplicates Z: 125 60.763 2.046 0.698 0.722 0.944 0.565 CB 1.363 125 residues pruned to eliminate duplicates Z: 58 45.595 2.061 0.589 0.798 0.982 0.684 CB 1.446 58 residues pruned to eliminate duplicates Z: 36 30.568 1.995 0.729 0.705 0.943 0.600 CB 1.318 36 residues pruned to eliminate duplicates Z: 38 32.268 2.001 0.552 0.698 1.000 0.703 CB 1.426 38 residues pruned to eliminate duplicates Z: 87 57.298 2.067 0.805 0.713 0.965 0.593 CB 1.414 87 residues pruned to eliminate duplicates Z: 120 66.465 2.054 0.824 0.743 0.958 0.588 CB 1.366 124 residues pruned to eliminate duplicates Z: 24 34.129 2.104 0.579 0.931 1.000 0.783 CB 1.497 24 residues pruned to eliminate duplicates Z: 43 35.745 1.995 0.694 0.759 0.952 0.619 CB 1.361 43 residues pruned to eliminate duplicates Z: 105 61.052 2.042 0.847 0.727 0.942 0.635 CB 1.373 105 residues pruned to eliminate duplicates Z: 72 38.232 1.994 0.584 0.663 0.944 0.563 CB 1.309 72 residues pruned to eliminate duplicates Z: 76 59.956 2.108 0.848 0.797 0.947 0.613 CB 1.446 76 residues pruned to eliminate duplicates Z: 127 63.024 2.040 0.807 0.730 0.921 0.611 CB 1.345 121 residues pruned to eliminate duplicates Z: 23 40.322 2.077 1.141 0.938 0.909 0.409 CB 1.479 23 residues pruned to eliminate duplicates Z: 73 41.323 1.977 0.703 0.660 0.958 0.514 CB 1.302 73 residues pruned to eliminate duplicates Z: 24 46.480 2.108 1.220 0.935 1.000 0.522 CB 1.444 24 residues pruned to eliminate duplicates Z: 115 58.663 2.024 0.802 0.720 0.921 0.588 CB 1.340 115 residues pruned to eliminate duplicates Z: 128 61.856 2.033 0.811 0.701 0.913 0.567 CB 1.359 128 residues pruned to eliminate duplicates Z: 126 65.701 2.047 0.835 0.736 0.936 0.600 CB 1.352 126 residues pruned to eliminate duplicates Z: 128 62.430 2.041 0.827 0.705 0.921 0.591 CB 1.338 128 residues pruned to eliminate duplicates Z: 44 27.644 1.940 0.706 0.620 0.860 0.558 CB 1.323 44 residues pruned to eliminate duplicates Z: 70 41.572 1.995 0.628 0.674 0.971 0.580 CB 1.352 70 residues pruned to eliminate duplicates Z: 101 64.280 2.058 0.970 0.745 0.930 0.480 CB 1.369 101 residues pruned to eliminate duplicates Z: 50 35.463 1.964 0.823 0.661 0.959 0.490 CB 1.271 50 residues pruned to eliminate duplicates Z: 128 62.947 2.029 0.834 0.710 0.929 0.480 CB 1.335 128 residues pruned to eliminate duplicates Z: 72 43.625 2.002 0.739 0.700 0.944 0.563 CB 1.313 72 residues pruned to eliminate duplicates Z: 31 20.106 1.968 0.417 0.575 0.900 0.533 CB 1.360 31 residues pruned to eliminate duplicates Z: 117 60.515 2.007 0.893 0.705 0.940 0.474 CB 1.306 117 residues pruned to eliminate duplicates Z: 97 48.495 1.982 0.781 0.699 0.917 0.521 CB 1.276 97 residues pruned to eliminate duplicates Z: 8 2.965 1.794 0.355 0.189 0.714 0.571 CB 0.936 8 residues pruned to eliminate duplicates Z: 31 19.566 1.903 0.545 0.570 0.900 0.533 CB 1.262 31 residues pruned to eliminate duplicates Z: 125 64.077 2.043 0.777 0.736 0.952 0.589 CB 1.348 126 residues pruned to eliminate duplicates Z: 14 28.164 2.133 0.698 0.916 1.000 0.846 CB 1.523 14 residues pruned to eliminate duplicates Z: 127 65.190 2.035 0.846 0.710 0.944 0.556 CB 1.353 127 residues pruned to eliminate duplicates Z: 118 68.045 2.033 0.898 0.749 0.957 0.538 CB 1.363 118 residues pruned to eliminate duplicates Z: 77 46.317 2.003 0.812 0.709 0.908 0.539 CB 1.333 77 residues pruned to eliminate duplicates Z: 125 64.902 2.039 0.816 0.744 0.944 0.613 CB 1.341 125 residues pruned to eliminate duplicates Z: 122 68.589 2.056 0.857 0.734 0.967 0.587 CB 1.369 122 residues pruned to eliminate duplicates Z: 125 67.742 2.040 0.855 0.719 0.960 0.500 CB 1.374 126 residues pruned to eliminate duplicates Z: 13 31.481 2.130 1.015 0.904 1.000 0.667 CB 1.508 13 residues pruned to eliminate duplicates Z: 69 42.732 2.006 0.746 0.687 0.971 0.500 CB 1.285 69 residues pruned to eliminate duplicates Z: 163 69.967 2.011 0.812 0.730 0.932 0.537 CB 1.316 163 residues pruned to eliminate duplicates Z: 28 23.529 2.039 0.548 0.654 0.926 0.630 CB 1.343 28 residues pruned to eliminate duplicates Z: 30 20.933 1.948 0.574 0.589 0.931 0.517 CB 1.250 30 residues pruned to eliminate duplicates Z: 38 22.293 1.933 0.657 0.577 0.865 0.405 CB 1.228 38 residues pruned to eliminate duplicates Z: 72 42.213 1.989 0.767 0.672 0.958 0.521 CB 1.270 72 residues pruned to eliminate duplicates Z: 126 58.764 2.009 0.811 0.678 0.936 0.472 CB 1.309 126 residues pruned to eliminate duplicates Z: 124 60.999 2.006 0.859 0.705 0.919 0.520 CB 1.332 124 residues pruned to eliminate duplicates Z: 25 23.184 2.049 0.517 0.690 0.917 0.625 CB 1.396 25 residues pruned to eliminate duplicates Z: 89 50.885 2.018 0.831 0.706 0.920 0.477 CB 1.322 89 residues pruned to eliminate duplicates Z: 124 68.548 2.045 0.876 0.734 0.951 0.504 CB 1.373 122 residues pruned to eliminate duplicates Z: 9 7.446 1.707 0.367 0.453 1.000 0.625 CB 1.183 9 residues pruned to eliminate duplicates Z: 26 21.306 1.987 0.491 0.668 0.920 0.680 CB 1.340 26 residues pruned to eliminate duplicates 182 residues left after pruning, divided into chains as follows: A: 15 B: 167 CC for partial structure against native data = 50.38 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 4 used as input for final density modification = 0.300, Contrast = 0.373, Connect. = 0.750 for dens.mod. cycle 1 = 0.300, Contrast = 0.425, Connect. = 0.773 for dens.mod. cycle 2 = 0.300, Contrast = 0.500, Connect. = 0.792 for dens.mod. cycle 3 = 0.300, Contrast = 0.509, Connect. = 0.792 for dens.mod. cycle 4 = 0.300, Contrast = 0.517, Connect. = 0.792 for dens.mod. cycle 5 = 0.300, Contrast = 0.522, Connect. = 0.793 for dens.mod. cycle 6 TimeTaking 65.02