++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 16:16:36 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: ./2ets-2.3-parrot-hancs/2ets-2.3-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./2ets-2.3-parrot-hancs/2ets-2.3-parrot-hancs.ins Phases from ./2ets-2.3-parrot-hancs/2ets-2.3-parrot-hancs.phi Native data from ./2ets-2.3-parrot-hancs/2ets-2.3-parrot-hancs.hkl Listing output to ./2ets-2.3-parrot-hancs/2ets-2.3-parrot-hancs.lst Phases output to ./2ets-2.3-parrot-hancs/2ets-2.3-parrot-hancs.phs Poly-Ala trace output to ./2ets-2.3-parrot-hancs/2ets-2.3-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: H 3 2 Allowed origin shift code: 10 8245 Reflections read from file ./2ets-2.3-parrot-hancs/2ets-2.3-parrot-hancs.phi 8245 Reflections read from file ./2ets-2.3-parrot-hancs/2ets-2.3-parrot-hancs.hkl 8245 Unique data, highest resolution = 2.251 Angstroms Anisotropic scaling: intensities multiplied by -0.000057h^2 -0.000057k^2 +0.000109l^2 +0.000000kl +0.000000hl -0.000057hk 6 Reflections with d > 2.451 and 0 in range 2.451 > d > 2.251 added Density sharpening factor set to 0.37 Fourier grid = 128 x 128 x 23 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|> = 0.769 = 0.300, Contrast = 0.476, Connect. = 0.681 for dens.mod. cycle 1 = 0.300, Contrast = 0.552, Connect. = 0.686 for dens.mod. cycle 2 = 0.300, Contrast = 0.662, Connect. = 0.720 for dens.mod. cycle 3 = 0.300, Contrast = 0.691, Connect. = 0.730 for dens.mod. cycle 4 = 0.300, Contrast = 0.707, Connect. = 0.736 for dens.mod. cycle 5 = 0.300, Contrast = 0.717, Connect. = 0.741 for dens.mod. cycle 6 = 0.300, Contrast = 0.723, Connect. = 0.744 for dens.mod. cycle 7 = 0.300, Contrast = 0.728, Connect. = 0.746 for dens.mod. cycle 8 = 0.300, Contrast = 0.731, Connect. = 0.747 for dens.mod. cycle 9 = 0.300, Contrast = 0.732, Connect. = 0.750 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 529 peaks > 0.5 sigma used to seed fragment search Space for about 190 unique residues taking solvent into account 124 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 19 31.526 2.038 0.870 0.920 1.000 0.722 CB 1.373 B: 21 35.180 1.986 1.079 0.894 1.000 0.450 CB 1.367 19 residues pruned to eliminate duplicates C: 22 31.501 1.890 0.833 0.881 0.952 0.762 CB 1.508 D: 21 39.396 1.991 1.091 0.926 1.000 0.850 CB 1.484 21 residues pruned to eliminate duplicates E: 20 28.017 1.892 0.945 0.933 1.000 0.789 CB 1.219 20 residues pruned to eliminate duplicates F: 21 32.591 1.896 1.119 0.900 1.000 0.800 CB 1.296 22 residues pruned to eliminate duplicates G: 18 28.769 1.960 0.721 0.891 0.941 0.824 CB 1.580 18 residues pruned to eliminate duplicates H: 22 32.522 1.879 0.948 0.907 0.952 0.857 CB 1.447 21 residues pruned to eliminate duplicates I: 18 23.048 1.884 0.733 0.926 1.000 0.765 CB 1.200 J: 21 39.483 1.995 1.107 0.955 1.000 0.950 CB 1.443 21 residues pruned to eliminate duplicates K: 20 34.651 1.965 0.919 0.905 1.000 0.842 CB 1.501 21 residues pruned to eliminate duplicates L: 20 28.984 1.965 0.903 0.915 0.895 0.579 CB 1.404 20 residues pruned to eliminate duplicates M: 21 23.434 1.957 0.466 0.917 1.000 0.900 CB 1.289 21 residues pruned to eliminate duplicates N: 25 18.051 1.702 0.671 0.836 0.875 0.708 CB 1.108 18 residues pruned to eliminate duplicates O: 18 20.259 1.940 0.425 0.904 1.000 0.882 CB 1.266 18 residues pruned to eliminate duplicates P: 16 25.854 1.976 0.682 0.915 1.000 0.733 CA 1.419 16 residues pruned to eliminate duplicates Q: 21 23.783 1.911 0.610 0.874 0.950 0.800 CB 1.324 21 residues pruned to eliminate duplicates R: 22 26.642 1.840 1.010 0.863 0.905 0.524 CB 1.275 22 residues pruned to eliminate duplicates S: 21 28.325 1.900 0.625 0.894 1.000 0.850 CB 1.472 21 residues pruned to eliminate duplicates T: 22 32.541 1.967 0.863 0.950 1.000 1.000 CB 1.337 22 residues pruned to eliminate duplicates U: 20 26.183 1.933 0.533 0.929 1.000 0.895 CA 1.419 20 residues pruned to eliminate duplicates V: 21 30.954 1.912 0.738 0.923 1.000 0.800 CB 1.464 21 residues pruned to eliminate duplicates W: 17 18.624 1.786 0.676 0.868 1.000 0.688 CB 1.137 15 residues pruned to eliminate duplicates X: 20 25.201 1.923 0.589 0.908 1.000 0.737 CB 1.344 20 residues pruned to eliminate duplicates Y: 16 22.004 1.883 0.900 0.924 0.933 0.800 CB 1.195 16 residues pruned to eliminate duplicates Z: 12 7.607 1.644 0.752 0.389 0.727 0.636 CB 1.232 Z: 18 16.360 1.768 0.347 0.937 0.941 0.882 CB 1.231 Z: 6 3.489 1.562 0.738 0.682 0.800 0.600 CB 0.607 Z: 11 14.490 1.692 0.939 0.896 0.900 0.600 CB 1.112 10 residues pruned to eliminate duplicates Z: 19 21.264 1.734 1.094 0.833 0.833 0.667 CB 1.243 19 residues pruned to eliminate duplicates Z: 11 9.170 1.665 0.639 0.512 0.900 0.500 CB 1.166 12 residues pruned to eliminate duplicates Z: 21 33.710 1.914 0.913 0.924 1.000 0.600 CB 1.446 21 residues pruned to eliminate duplicates Z: 19 18.943 1.748 1.000 0.858 1.000 0.667 CB 0.940 16 residues pruned to eliminate duplicates Z: 15 18.607 1.721 0.470 0.912 1.000 0.786 CB 1.392 13 residues pruned to eliminate duplicates Z: 9 12.175 1.862 0.734 0.882 1.000 0.875 CB 0.965 9 residues pruned to eliminate duplicates Z: 11 5.525 1.268 0.309 0.541 1.000 0.400 CB 1.011 Z: 7 4.780 1.718 0.408 0.561 0.667 0.500 CB 1.140 7 residues pruned to eliminate duplicates Z: 21 22.435 1.778 0.901 0.853 1.000 0.700 CB 1.096 21 residues pruned to eliminate duplicates Z: 10 11.200 1.672 1.097 0.819 1.000 1.000 CB 0.807 10 residues pruned to eliminate duplicates Z: 19 30.703 1.906 1.120 0.889 0.944 0.667 CB 1.365 19 residues pruned to eliminate duplicates Z: 23 19.836 1.742 0.596 0.831 0.955 0.545 CB 1.197 23 residues pruned to eliminate duplicates Z: 15 18.044 1.803 1.100 0.831 0.786 0.429 CB 1.218 15 residues pruned to eliminate duplicates Z: 6 3.329 1.276 0.677 0.460 0.800 0.600 N 0.906 Z: 46 35.480 1.962 0.798 0.683 0.867 0.644 CB 1.462 44 residues pruned to eliminate duplicates Z: 14 17.718 1.740 0.957 0.874 1.000 0.615 CB 1.050 14 residues pruned to eliminate duplicates Z: 9 4.555 1.563 0.278 0.367 0.750 0.500 CB 1.241 Z: 13 11.953 1.591 0.437 0.787 0.917 0.667 O 1.279 13 residues pruned to eliminate duplicates Z: 8 7.031 1.624 0.686 0.778 0.714 0.429 CA 1.064 8 residues pruned to eliminate duplicates Z: 10 9.938 1.542 0.589 0.836 0.778 0.778 CA 1.302 10 residues pruned to eliminate duplicates Z: 21 21.623 1.776 0.709 0.839 0.950 0.650 CB 1.252 21 residues pruned to eliminate duplicates Z: 25 18.413 1.692 0.860 0.810 0.875 0.417 CB 1.042 24 residues pruned to eliminate duplicates Z: 9 4.198 1.426 0.412 0.403 0.750 0.500 N 1.089 Z: 16 13.137 1.732 0.580 0.904 0.933 0.733 CB 0.946 16 residues pruned to eliminate duplicates Z: 9 2.728 1.465 0.265 0.361 0.625 0.500 CB 0.967 Z: 8 3.507 1.419 0.490 0.342 0.714 0.429 N 1.042 Z: 22 28.718 1.872 1.034 0.910 1.000 0.619 CB 1.167 22 residues pruned to eliminate duplicates Z: 9 11.236 1.773 0.815 0.845 1.000 0.875 CB 0.918 9 residues pruned to eliminate duplicates Z: 16 24.969 1.975 0.929 0.894 0.933 0.600 CB 1.301 16 residues pruned to eliminate duplicates Z: 21 26.239 1.927 0.528 0.912 1.000 1.000 CB 1.412 21 residues pruned to eliminate duplicates Z: 9 9.588 1.738 0.692 0.832 1.000 0.750 CB 0.866 9 residues pruned to eliminate duplicates Z: 7 6.132 1.618 0.513 0.455 1.000 0.667 CB 1.070 Z: 27 15.653 1.627 0.756 0.838 0.769 0.462 CB 1.044 28 residues pruned to eliminate duplicates Z: 25 16.492 1.692 0.196 0.910 1.000 0.708 CB 1.179 25 residues pruned to eliminate duplicates Z: 16 12.301 1.668 0.586 0.912 0.933 0.800 CB 0.911 16 residues pruned to eliminate duplicates Z: 22 18.880 1.898 0.925 0.744 0.810 0.476 CB 1.119 22 residues pruned to eliminate duplicates Z: 26 17.912 1.698 0.516 0.827 0.880 0.640 CB 1.192 26 residues pruned to eliminate duplicates Z: 10 9.679 1.724 0.829 0.641 0.889 0.333 CB 1.009 10 residues pruned to eliminate duplicates Z: 17 22.715 1.871 1.237 0.934 1.000 0.625 CB 0.946 17 residues pruned to eliminate duplicates 98 residues left after pruning, divided into chains as follows: A: 44 B: 19 C: 35 CC for partial structure against native data = 38.70 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.523, Connect. = 0.673 for dens.mod. cycle 1 = 0.300, Contrast = 0.622, Connect. = 0.711 for dens.mod. cycle 2 = 0.300, Contrast = 0.741, Connect. = 0.745 for dens.mod. cycle 3 = 0.300, Contrast = 0.755, Connect. = 0.748 for dens.mod. cycle 4 = 0.300, Contrast = 0.768, Connect. = 0.750 for dens.mod. cycle 5 = 0.300, Contrast = 0.771, Connect. = 0.752 for dens.mod. cycle 6 = 0.300, Contrast = 0.775, Connect. = 0.754 for dens.mod. cycle 7 = 0.300, Contrast = 0.775, Connect. = 0.755 for dens.mod. cycle 8 = 0.300, Contrast = 0.776, Connect. = 0.756 for dens.mod. cycle 9 = 0.300, Contrast = 0.774, Connect. = 0.756 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 490 peaks > 0.5 sigma used to seed fragment search Space for about 190 unique residues taking solvent into account 116 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 22 57.768 2.215 1.406 0.921 1.000 0.762 CB 1.664 B: 21 51.920 2.296 1.242 0.927 0.950 0.750 CB 1.664 21 residues pruned to eliminate duplicates C: 22 51.633 2.229 1.100 0.917 1.000 0.714 CB 1.699 22 residues pruned to eliminate duplicates D: 21 46.248 2.292 0.887 0.891 1.000 0.700 CB 1.719 21 residues pruned to eliminate duplicates E: 20 54.765 2.305 1.233 0.913 0.947 0.632 CB 1.824 20 residues pruned to eliminate duplicates F: 21 54.547 2.306 1.117 0.918 1.000 0.850 CA 1.762 21 residues pruned to eliminate duplicates G: 19 37.287 2.105 0.876 0.923 1.000 0.944 CA 1.564 H: 24 24.253 1.874 0.466 0.934 0.957 0.870 CB 1.342 I: 21 48.896 2.301 1.122 0.900 0.950 0.850 CB 1.684 21 residues pruned to eliminate duplicates J: 21 30.632 2.049 0.641 0.906 1.000 0.950 CA 1.450 19 residues pruned to eliminate duplicates K: 23 22.304 1.784 0.734 0.833 0.864 0.591 CB 1.335 L: 25 23.372 1.830 0.633 0.899 0.917 0.667 CB 1.245 23 residues pruned to eliminate duplicates M: 25 46.725 2.117 0.871 0.921 1.000 0.833 CA 1.694 25 residues pruned to eliminate duplicates N: 21 28.789 2.026 0.736 0.862 0.900 0.600 CB 1.492 19 residues pruned to eliminate duplicates O: 21 47.788 2.291 0.971 0.928 0.950 0.850 CB 1.745 21 residues pruned to eliminate duplicates P: 21 57.262 2.273 1.241 0.936 1.000 0.550 CB 1.750 21 residues pruned to eliminate duplicates Q: 21 22.032 1.957 0.479 0.926 0.950 0.800 CB 1.257 21 residues pruned to eliminate duplicates R: 22 37.951 2.187 0.718 0.939 1.000 0.857 CA 1.532 22 residues pruned to eliminate duplicates S: 19 33.159 2.092 0.831 0.927 1.000 1.000 CA 1.430 19 residues pruned to eliminate duplicates T: 19 42.961 2.116 1.219 0.886 1.000 0.833 CA 1.556 22 residues pruned to eliminate duplicates U: 22 52.124 2.222 1.232 0.924 1.000 0.762 CB 1.610 22 residues pruned to eliminate duplicates V: 22 37.218 2.057 0.881 0.914 0.952 0.762 CB 1.559 22 residues pruned to eliminate duplicates W: 21 42.971 2.272 0.762 0.938 1.000 1.000 CA 1.669 21 residues pruned to eliminate duplicates X: 31 25.312 1.934 0.648 0.818 0.900 0.500 CB 1.222 22 residues pruned to eliminate duplicates Y: 21 33.009 1.992 0.928 0.865 0.950 0.750 CB 1.482 21 residues pruned to eliminate duplicates Z: 22 49.102 2.241 1.050 0.913 1.000 0.810 CB 1.650 22 residues pruned to eliminate duplicates Z: 21 37.577 2.290 0.559 0.916 1.000 0.900 CA 1.662 21 residues pruned to eliminate duplicates Z: 20 38.640 2.145 1.007 0.887 0.947 0.737 CB 1.566 20 residues pruned to eliminate duplicates Z: 23 40.334 2.054 0.923 0.891 1.000 0.818 CB 1.565 22 residues pruned to eliminate duplicates Z: 22 35.552 2.142 0.784 0.877 1.000 0.905 CA 1.475 22 residues pruned to eliminate duplicates Z: 22 41.091 2.168 0.821 0.933 1.000 0.857 CA 1.585 22 residues pruned to eliminate duplicates Z: 29 24.405 1.760 0.775 0.873 0.964 0.643 CB 1.115 25 residues pruned to eliminate duplicates Z: 21 60.140 2.311 1.260 0.942 1.000 0.650 CB 1.786 21 residues pruned to eliminate duplicates Z: 26 21.980 1.792 0.709 0.813 0.880 0.600 CB 1.242 27 residues pruned to eliminate duplicates Z: 19 30.590 2.101 0.708 0.857 0.944 0.722 CB 1.568 19 residues pruned to eliminate duplicates Z: 20 32.143 2.102 0.607 0.929 1.000 0.947 CB 1.528 18 residues pruned to eliminate duplicates Z: 22 39.392 1.998 1.200 0.916 1.000 0.857 CB 1.381 22 residues pruned to eliminate duplicates Z: 13 13.897 1.899 1.083 0.889 0.833 0.500 CB 0.876 13 residues pruned to eliminate duplicates Z: 22 27.346 2.062 0.559 0.887 0.905 0.857 CB 1.479 22 residues pruned to eliminate duplicates Z: 20 31.116 1.986 1.070 0.945 1.000 0.579 CB 1.201 20 residues pruned to eliminate duplicates Z: 7 6.606 1.691 0.686 0.717 0.667 0.333 CB 1.166 7 residues pruned to eliminate duplicates Z: 19 34.617 2.194 0.891 0.920 1.000 0.833 CB 1.385 19 residues pruned to eliminate duplicates Z: 20 32.001 2.127 0.731 0.908 0.947 0.579 CB 1.495 20 residues pruned to eliminate duplicates Z: 18 41.217 2.181 1.152 0.914 1.000 0.529 CB 1.506 18 residues pruned to eliminate duplicates Z: 25 19.561 1.806 0.374 0.931 0.917 0.750 CB 1.227 25 residues pruned to eliminate duplicates Z: 21 23.628 1.883 1.067 0.907 0.850 0.400 CB 1.135 21 residues pruned to eliminate duplicates Z: 14 24.470 1.906 1.153 0.917 1.000 0.692 CB 1.167 14 residues pruned to eliminate duplicates Z: 26 21.103 1.793 0.733 0.855 0.960 0.800 CB 1.045 26 residues pruned to eliminate duplicates Z: 22 45.291 2.055 1.247 0.940 1.000 0.714 CB 1.486 22 residues pruned to eliminate duplicates Z: 20 39.079 2.137 0.906 0.918 1.000 0.895 CB 1.552 20 residues pruned to eliminate duplicates Z: 21 26.844 1.961 0.867 0.929 0.950 0.600 CB 1.207 21 residues pruned to eliminate duplicates Z: 19 20.670 1.838 0.395 0.934 1.000 0.722 CB 1.326 18 residues pruned to eliminate duplicates Z: 25 22.926 1.837 0.461 0.929 0.958 0.667 CB 1.273 25 residues pruned to eliminate duplicates Z: 26 23.791 1.817 0.720 0.900 0.960 0.600 CB 1.132 26 residues pruned to eliminate duplicates Z: 21 49.141 2.247 0.988 0.943 1.000 0.800 CA 1.705 22 residues pruned to eliminate duplicates Z: 13 17.987 2.073 0.394 0.917 1.000 0.917 CA 1.269 13 residues pruned to eliminate duplicates Z: 9 13.055 1.775 0.678 0.814 1.000 0.750 CB 1.179 9 residues pruned to eliminate duplicates Z: 15 14.172 1.612 0.391 0.891 1.000 0.786 CB 1.215 15 residues pruned to eliminate duplicates Z: 8 3.991 1.399 0.996 0.377 0.714 0.429 N 0.863 Z: 23 43.927 2.099 1.286 0.896 0.955 0.455 CB 1.464 23 residues pruned to eliminate duplicates Z: 23 23.215 1.798 0.931 0.867 0.955 0.545 CB 1.093 22 residues pruned to eliminate duplicates Z: 27 23.650 1.818 0.292 0.920 1.000 0.808 CB 1.391 26 residues pruned to eliminate duplicates Z: 21 23.107 1.817 0.421 0.938 1.000 0.850 CB 1.392 21 residues pruned to eliminate duplicates Z: 25 21.610 1.821 0.441 0.903 1.000 0.750 CB 1.198 25 residues pruned to eliminate duplicates Z: 10 13.653 1.813 0.998 0.843 0.889 0.556 CB 1.052 10 residues pruned to eliminate duplicates Z: 25 21.708 1.793 0.587 0.864 0.917 0.792 CB 1.246 25 residues pruned to eliminate duplicates Z: 19 25.183 1.931 0.984 0.890 0.944 0.611 CB 1.180 19 residues pruned to eliminate duplicates Z: 9 18.454 2.187 0.298 0.881 1.000 0.875 CA 1.665 9 residues pruned to eliminate duplicates Z: 9 6.076 1.749 0.337 0.360 0.750 0.750 O 1.424 9 residues pruned to eliminate duplicates Z: 21 18.119 1.769 0.592 0.883 0.950 0.700 CB 1.095 21 residues pruned to eliminate duplicates Z: 11 4.206 1.585 0.220 0.427 0.900 0.600 CB 0.824 Z: 27 22.804 1.786 0.493 0.890 1.000 0.885 CB 1.207 27 residues pruned to eliminate duplicates Z: 19 17.017 1.747 0.216 0.934 1.000 1.000 CA 1.316 19 residues pruned to eliminate duplicates Z: 26 17.985 1.755 0.476 0.894 0.880 0.760 CB 1.132 26 residues pruned to eliminate duplicates Z: 23 18.365 1.747 0.196 0.921 1.000 0.909 CB 1.318 23 residues pruned to eliminate duplicates Z: 8 8.931 1.670 0.322 0.847 1.000 0.714 CB 1.135 8 residues pruned to eliminate duplicates Z: 21 35.639 2.262 0.548 0.933 1.000 0.950 CA 1.589 21 residues pruned to eliminate duplicates Z: 10 7.603 1.337 0.298 0.872 1.000 0.778 CB 1.064 10 residues pruned to eliminate duplicates Z: 26 20.027 1.816 0.580 0.881 0.920 0.600 CB 1.099 26 residues pruned to eliminate duplicates Z: 29 22.619 1.946 0.339 0.688 0.929 0.857 CB 1.487 29 residues pruned to eliminate duplicates Z: 14 7.317 1.709 0.239 0.429 0.923 0.462 CB 1.118 14 residues pruned to eliminate duplicates Z: 20 19.213 1.844 0.250 0.945 0.947 0.947 CB 1.397 20 residues pruned to eliminate duplicates Z: 18 20.257 1.864 0.307 0.926 1.000 0.941 CA 1.413 18 residues pruned to eliminate duplicates Z: 23 23.297 1.875 0.952 0.891 0.909 0.409 CB 1.074 23 residues pruned to eliminate duplicates Z: 20 30.649 2.079 0.714 0.880 0.947 0.895 CB 1.510 20 residues pruned to eliminate duplicates Z: 25 25.886 1.783 0.739 0.839 0.958 0.708 CB 1.328 25 residues pruned to eliminate duplicates Z: 20 29.715 1.922 1.014 0.932 1.000 0.579 CB 1.230 20 residues pruned to eliminate duplicates Z: 19 43.470 2.299 0.955 0.895 0.889 0.778 CA 1.838 19 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 22 43.685 2.249 0.981 0.920 0.952 0.810 CA 1.583 22 residues pruned to eliminate duplicates Z: 76 51.076 2.030 0.765 0.711 0.933 0.667 CB 1.457 80 residues pruned to eliminate duplicates Z: 21 43.025 2.286 0.840 0.905 1.000 0.800 CA 1.628 21 residues pruned to eliminate duplicates Z: 48 56.135 2.216 0.868 0.753 1.000 0.809 CB 1.578 52 residues pruned to eliminate duplicates Z: 20 39.744 2.301 0.792 0.892 0.947 0.737 CA 1.676 20 residues pruned to eliminate duplicates Z: 22 48.641 2.333 0.956 0.826 1.000 0.714 CB 1.754 22 residues pruned to eliminate duplicates Z: 47 57.824 2.208 0.948 0.763 0.978 0.826 CB 1.604 47 residues pruned to eliminate duplicates Z: 50 57.480 2.182 0.971 0.760 0.959 0.735 CB 1.580 49 residues pruned to eliminate duplicates Z: 21 48.093 2.307 0.951 0.924 1.000 0.800 CB 1.678 21 residues pruned to eliminate duplicates Z: 28 41.701 2.165 1.001 0.674 0.963 0.556 CB 1.638 28 residues pruned to eliminate duplicates Z: 71 51.683 2.039 0.926 0.741 0.914 0.543 CB 1.386 71 residues pruned to eliminate duplicates Z: 46 60.409 2.244 0.924 0.791 1.000 0.778 CB 1.616 46 residues pruned to eliminate duplicates Z: 21 54.451 2.292 1.156 0.923 1.000 0.750 CA 1.732 21 residues pruned to eliminate duplicates Z: 49 61.124 2.195 1.152 0.740 0.938 0.688 CB 1.606 49 residues pruned to eliminate duplicates Z: 20 51.314 2.347 1.099 0.880 0.947 0.842 CB 1.828 20 residues pruned to eliminate duplicates Z: 52 50.440 2.041 0.981 0.778 0.961 0.667 CB 1.423 52 residues pruned to eliminate duplicates Z: 23 51.618 2.279 1.224 0.802 1.000 0.636 CB 1.668 23 residues pruned to eliminate duplicates Z: 25 42.190 2.193 1.203 0.730 0.917 0.458 CB 1.582 25 residues pruned to eliminate duplicates Z: 47 54.457 2.189 0.926 0.774 0.978 0.761 CB 1.528 47 residues pruned to eliminate duplicates Z: 24 27.238 2.087 0.697 0.756 0.913 0.609 CB 1.398 24 residues pruned to eliminate duplicates Z: 21 30.036 2.125 0.748 0.723 0.950 0.800 CB 1.556 21 residues pruned to eliminate duplicates Z: 74 56.972 2.062 0.878 0.787 0.945 0.685 CB 1.416 74 residues pruned to eliminate duplicates Z: 48 58.963 2.191 0.948 0.757 0.957 0.766 CB 1.675 48 residues pruned to eliminate duplicates Z: 47 58.515 2.175 0.883 0.785 0.978 0.783 CB 1.675 47 residues pruned to eliminate duplicates Z: 54 47.521 2.093 0.780 0.751 0.943 0.755 CB 1.485 54 residues pruned to eliminate duplicates Z: 45 61.099 2.246 0.873 0.809 0.977 0.773 CB 1.711 45 residues pruned to eliminate duplicates Z: 52 54.137 2.145 0.862 0.752 0.961 0.804 CB 1.578 52 residues pruned to eliminate duplicates Z: 46 54.943 2.196 0.887 0.786 0.933 0.778 CB 1.647 46 residues pruned to eliminate duplicates Z: 66 58.509 2.097 0.934 0.766 0.908 0.662 CB 1.557 66 residues pruned to eliminate duplicates Z: 18 32.677 2.208 0.617 0.933 1.000 1.000 CA 1.549 18 residues pruned to eliminate duplicates Z: 44 64.669 2.251 1.031 0.818 0.977 0.814 CB 1.676 42 residues pruned to eliminate duplicates Z: 20 28.368 2.018 0.813 0.865 0.947 0.842 CA 1.375 20 residues pruned to eliminate duplicates Z: 45 61.523 2.242 0.864 0.812 1.000 0.750 CA 1.692 45 residues pruned to eliminate duplicates Z: 47 59.394 2.205 1.046 0.783 0.913 0.739 CB 1.658 47 residues pruned to eliminate duplicates Z: 54 52.988 2.130 0.857 0.740 0.962 0.755 CB 1.541 54 residues pruned to eliminate duplicates Z: 47 62.483 2.204 0.966 0.774 0.978 0.783 CA 1.706 46 residues pruned to eliminate duplicates Z: 18 39.507 2.197 0.931 0.917 1.000 0.765 CA 1.594 18 residues pruned to eliminate duplicates Z: 47 63.656 2.229 0.977 0.783 1.000 0.717 CB 1.660 49 residues pruned to eliminate duplicates Z: 21 38.563 2.140 0.908 0.909 0.950 0.800 CA 1.577 20 residues pruned to eliminate duplicates Z: 19 37.509 2.154 0.826 0.932 1.000 0.889 CB 1.569 19 residues pruned to eliminate duplicates Z: 19 35.878 2.160 0.867 0.891 1.000 0.833 CB 1.508 19 residues pruned to eliminate duplicates Z: 45 58.628 2.210 0.956 0.800 0.977 0.659 CB 1.609 45 residues pruned to eliminate duplicates Z: 45 37.142 1.941 0.686 0.810 1.000 0.750 CB 1.307 45 residues pruned to eliminate duplicates Z: 14 18.987 2.019 0.371 0.855 1.000 0.846 CB 1.404 14 residues pruned to eliminate duplicates Z: 49 33.671 1.887 0.707 0.797 0.958 0.583 CB 1.213 49 residues pruned to eliminate duplicates Z: 31 25.315 1.872 0.567 0.720 0.900 0.667 CB 1.435 31 residues pruned to eliminate duplicates Z: 24 22.622 1.871 0.510 0.818 0.957 0.565 CB 1.324 24 residues pruned to eliminate duplicates Z: 50 26.236 1.848 0.702 0.690 0.878 0.429 CB 1.141 50 residues pruned to eliminate duplicates Z: 20 22.120 1.915 0.706 0.833 0.947 0.632 CB 1.230 20 residues pruned to eliminate duplicates Z: 24 26.106 1.867 0.682 0.809 1.000 0.739 CB 1.325 24 residues pruned to eliminate duplicates Z: 18 19.476 1.821 0.764 0.791 0.882 0.765 CB 1.291 18 residues pruned to eliminate duplicates Z: 41 20.380 1.837 0.636 0.634 0.850 0.525 CB 1.112 41 residues pruned to eliminate duplicates Z: 17 22.374 1.889 0.930 0.826 0.938 0.688 CB 1.234 17 residues pruned to eliminate duplicates Z: 17 21.107 1.939 0.925 0.876 0.875 0.625 CB 1.174 17 residues pruned to eliminate duplicates Z: 30 27.265 2.064 0.382 0.705 0.931 0.655 CA 1.583 30 residues pruned to eliminate duplicates Z: 21 15.778 1.888 0.574 0.772 0.750 0.550 CB 1.245 21 residues pruned to eliminate duplicates Z: 48 44.714 2.054 0.906 0.799 0.936 0.702 CB 1.370 48 residues pruned to eliminate duplicates Z: 17 18.614 1.800 0.495 0.800 0.938 0.812 CB 1.419 17 residues pruned to eliminate duplicates Z: 31 15.729 1.694 0.541 0.481 0.833 0.633 CB 1.346 31 residues pruned to eliminate duplicates Z: 16 15.099 1.889 0.197 0.875 0.867 0.867 CA 1.447 16 residues pruned to eliminate duplicates Z: 18 19.400 1.891 0.319 0.863 0.941 0.824 CA 1.471 18 residues pruned to eliminate duplicates Z: 17 18.972 1.904 0.297 0.881 0.938 0.750 CB 1.484 17 residues pruned to eliminate duplicates Z: 14 15.038 1.916 0.399 0.794 0.846 0.615 CA 1.421 14 residues pruned to eliminate duplicates Z: 17 20.565 1.851 0.579 0.788 0.938 0.688 CB 1.456 17 residues pruned to eliminate duplicates Z: 19 21.126 1.928 0.381 0.867 1.000 0.944 CB 1.368 19 residues pruned to eliminate duplicates Z: 18 24.090 1.891 0.683 0.923 0.941 0.882 CB 1.371 18 residues pruned to eliminate duplicates Z: 19 22.509 1.944 0.610 0.930 0.944 0.667 CB 1.256 19 residues pruned to eliminate duplicates Z: 18 20.890 1.840 0.928 0.837 0.882 0.765 CB 1.211 18 residues pruned to eliminate duplicates Z: 18 21.877 1.881 0.630 0.940 1.000 0.765 CB 1.202 18 residues pruned to eliminate duplicates Z: 34 24.528 1.851 0.396 0.785 0.970 0.667 CB 1.327 34 residues pruned to eliminate duplicates Z: 31 25.839 1.905 0.687 0.724 0.933 0.533 CB 1.285 31 residues pruned to eliminate duplicates Z: 27 31.903 1.983 0.875 0.809 0.962 0.654 CB 1.336 27 residues pruned to eliminate duplicates Z: 22 23.871 1.963 0.823 0.925 1.000 0.524 CB 1.021 22 residues pruned to eliminate duplicates Z: 26 24.592 1.968 0.921 0.743 0.840 0.480 CB 1.246 26 residues pruned to eliminate duplicates Z: 35 28.663 1.879 0.770 0.750 0.971 0.382 CB 1.218 35 residues pruned to eliminate duplicates Z: 26 16.312 1.880 0.371 0.627 0.880 0.400 CB 1.276 26 residues pruned to eliminate duplicates Z: 28 30.852 1.969 0.820 0.763 1.000 0.593 CB 1.312 28 residues pruned to eliminate duplicates Z: 27 24.221 1.928 0.858 0.721 0.885 0.615 CB 1.228 27 residues pruned to eliminate duplicates Z: 29 26.502 1.910 0.778 0.777 0.929 0.571 CB 1.244 29 residues pruned to eliminate duplicates Z: 33 29.366 1.886 0.867 0.812 0.938 0.531 CB 1.199 33 residues pruned to eliminate duplicates Z: 24 26.843 1.933 0.952 0.799 0.957 0.609 CB 1.194 24 residues pruned to eliminate duplicates Z: 10 6.093 1.634 0.467 0.506 0.778 0.444 CB 1.083 10 residues pruned to eliminate duplicates Z: 8 5.709 1.594 0.704 0.325 1.000 0.857 N 0.963 8 residues pruned to eliminate duplicates Z: 10 7.939 1.693 0.456 0.473 0.889 0.556 CB 1.242 Z: 26 16.797 1.785 0.508 0.753 0.920 0.600 CB 1.083 36 residues pruned to eliminate duplicates Z: 7 12.741 1.885 0.973 0.459 1.000 0.833 N 1.458 103 residues left after pruning, divided into chains as follows: A: 103 CC for partial structure against native data = 41.13 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.527, Connect. = 0.691 for dens.mod. cycle 1 = 0.300, Contrast = 0.618, Connect. = 0.722 for dens.mod. cycle 2 = 0.300, Contrast = 0.736, Connect. = 0.752 for dens.mod. cycle 3 = 0.300, Contrast = 0.751, Connect. = 0.751 for dens.mod. cycle 4 = 0.300, Contrast = 0.762, Connect. = 0.753 for dens.mod. cycle 5 = 0.300, Contrast = 0.765, Connect. = 0.753 for dens.mod. cycle 6 = 0.300, Contrast = 0.767, Connect. = 0.754 for dens.mod. cycle 7 = 0.300, Contrast = 0.767, Connect. = 0.756 for dens.mod. cycle 8 = 0.300, Contrast = 0.766, Connect. = 0.756 for dens.mod. cycle 9 = 0.300, Contrast = 0.765, Connect. = 0.756 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 507 peaks > 0.5 sigma used to seed fragment search Space for about 190 unique residues taking solvent into account 119 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 21 53.380 2.278 1.308 0.897 1.000 0.600 CB 1.625 B: 22 47.231 2.218 1.155 0.880 0.952 0.762 CB 1.641 21 residues pruned to eliminate duplicates C: 21 50.435 2.233 1.468 0.902 0.950 0.450 CB 1.537 21 residues pruned to eliminate duplicates D: 21 56.502 2.322 1.313 0.941 1.000 0.850 CB 1.633 22 residues pruned to eliminate duplicates E: 22 52.307 2.199 1.272 0.922 1.000 0.762 CB 1.607 22 residues pruned to eliminate duplicates F: 22 43.135 2.222 0.836 0.921 1.000 0.810 CB 1.624 22 residues pruned to eliminate duplicates G: 20 38.801 2.127 0.943 0.897 1.000 0.526 CA 1.542 H: 21 48.496 2.289 0.876 0.931 1.000 0.850 CA 1.765 21 residues pruned to eliminate duplicates I: 22 32.666 2.021 0.797 0.893 1.000 0.857 CB 1.409 21 residues pruned to eliminate duplicates J: 22 39.401 2.140 0.974 0.913 0.952 0.619 CB 1.512 22 residues pruned to eliminate duplicates K: 22 47.874 2.196 1.102 0.901 1.000 0.714 CB 1.615 22 residues pruned to eliminate duplicates L: 23 31.736 2.100 0.681 0.928 1.000 0.864 CA 1.342 23 residues pruned to eliminate duplicates M: 25 24.156 1.830 0.684 0.821 0.958 0.500 CB 1.263 N: 28 23.638 1.818 0.314 0.923 1.000 0.741 CB 1.338 O: 20 50.271 2.321 0.867 0.921 1.000 0.842 CB 1.872 20 residues pruned to eliminate duplicates P: 20 46.752 2.317 0.785 0.928 1.000 0.947 CA 1.816 20 residues pruned to eliminate duplicates Q: 19 30.230 2.108 0.625 0.904 0.944 0.889 CA 1.569 19 residues pruned to eliminate duplicates R: 26 25.678 1.865 0.774 0.873 0.920 0.440 CB 1.228 22 residues pruned to eliminate duplicates S: 22 25.102 1.945 0.690 0.890 0.905 0.857 CB 1.325 25 residues pruned to eliminate duplicates T: 32 27.475 1.896 0.621 0.786 1.000 0.452 CB 1.248 23 residues pruned to eliminate duplicates U: 20 34.559 2.146 0.644 0.919 1.000 0.842 CB 1.584 20 residues pruned to eliminate duplicates V: 22 33.963 2.105 0.718 0.908 1.000 0.762 CA 1.456 22 residues pruned to eliminate duplicates W: 14 17.787 1.856 0.875 0.896 1.000 0.538 CB 1.015 14 residues pruned to eliminate duplicates X: 26 44.507 2.057 1.148 0.869 1.000 0.760 CB 1.472 26 residues pruned to eliminate duplicates Y: 21 21.417 2.025 0.493 0.891 0.800 0.650 CB 1.423 21 residues pruned to eliminate duplicates Z: 21 29.892 1.997 0.902 0.911 0.950 0.600 CB 1.313 30 residues pruned to eliminate duplicates Z: 19 37.245 2.081 1.121 0.898 0.944 0.667 CB 1.507 20 residues pruned to eliminate duplicates Z: 20 35.907 2.142 1.073 0.892 0.947 0.789 CB 1.407 20 residues pruned to eliminate duplicates Z: 29 26.342 1.845 0.806 0.866 0.964 0.536 CB 1.134 29 residues pruned to eliminate duplicates Z: 24 20.626 1.827 0.359 0.874 0.870 0.652 CB 1.450 24 residues pruned to eliminate duplicates Z: 18 27.810 2.067 0.715 0.897 1.000 0.647 CB 1.362 18 residues pruned to eliminate duplicates Z: 22 26.874 1.960 0.791 0.895 0.905 0.714 CB 1.324 22 residues pruned to eliminate duplicates Z: 23 36.682 2.026 0.927 0.896 0.955 0.909 CA 1.504 23 residues pruned to eliminate duplicates Z: 20 42.209 2.177 0.976 0.915 1.000 0.737 CA 1.592 20 residues pruned to eliminate duplicates Z: 54 40.101 1.956 0.598 0.808 0.981 0.774 CB 1.373 50 residues pruned to eliminate duplicates Z: 22 53.128 2.178 1.393 0.930 1.000 0.667 CB 1.556 22 residues pruned to eliminate duplicates Z: 20 34.246 2.108 0.847 0.889 1.000 0.895 CA 1.453 19 residues pruned to eliminate duplicates Z: 20 28.018 1.991 0.549 0.930 0.947 0.789 CB 1.538 20 residues pruned to eliminate duplicates Z: 21 35.604 2.079 0.788 0.902 1.000 0.800 CA 1.528 21 residues pruned to eliminate duplicates Z: 18 27.863 2.132 0.600 0.874 1.000 0.824 CA 1.441 18 residues pruned to eliminate duplicates Z: 26 29.183 1.880 0.737 0.857 0.960 0.760 CB 1.372 26 residues pruned to eliminate duplicates Z: 23 25.148 1.902 0.683 0.861 0.909 0.682 CB 1.353 23 residues pruned to eliminate duplicates Z: 18 25.840 1.955 0.546 0.906 1.000 0.647 CB 1.474 18 residues pruned to eliminate duplicates Z: 27 29.816 1.910 0.689 0.916 1.000 0.769 CB 1.280 27 residues pruned to eliminate duplicates Z: 24 23.548 1.819 0.298 0.904 1.000 0.957 CA 1.481 23 residues pruned to eliminate duplicates Z: 20 40.279 2.151 0.916 0.923 1.000 0.895 CB 1.576 20 residues pruned to eliminate duplicates Z: 23 25.048 1.895 0.559 0.886 1.000 0.727 CB 1.304 23 residues pruned to eliminate duplicates Z: 26 26.521 1.868 0.679 0.864 0.960 0.640 CB 1.292 26 residues pruned to eliminate duplicates Z: 25 26.132 1.813 0.575 0.914 1.000 0.958 CB 1.321 25 residues pruned to eliminate duplicates Z: 23 33.764 2.003 0.951 0.870 0.955 0.591 CB 1.409 24 residues pruned to eliminate duplicates Z: 20 33.472 2.014 0.983 0.912 0.947 0.684 CB 1.438 20 residues pruned to eliminate duplicates Z: 17 24.983 1.926 0.760 0.888 1.000 0.688 CB 1.328 17 residues pruned to eliminate duplicates Z: 22 30.699 2.017 0.970 0.857 0.952 0.714 CB 1.304 22 residues pruned to eliminate duplicates Z: 17 15.450 1.751 0.153 0.880 1.000 0.938 CB 1.386 17 residues pruned to eliminate duplicates Z: 18 45.113 2.216 1.151 0.943 1.000 0.765 CB 1.590 18 residues pruned to eliminate duplicates Z: 24 39.573 1.958 1.103 0.907 1.000 0.870 CA 1.424 20 residues pruned to eliminate duplicates Z: 12 21.407 2.036 0.906 0.896 0.909 0.455 CB 1.311 12 residues pruned to eliminate duplicates Z: 26 24.757 1.928 0.438 0.916 0.960 0.680 CB 1.314 26 residues pruned to eliminate duplicates Z: 21 52.071 2.291 1.170 0.903 0.950 0.800 CA 1.757 21 residues pruned to eliminate duplicates Z: 28 20.244 1.786 0.210 0.879 0.963 0.815 CA 1.359 28 residues pruned to eliminate duplicates 6 1.375 1.731 -0.195 0.299 0.600 0.400 CB 0.920 ? Z: 23 31.048 2.004 0.688 0.890 0.955 0.636 CB 1.475 23 residues pruned to eliminate duplicates Z: 19 24.460 1.983 0.903 0.852 0.889 0.500 CB 1.272 19 residues pruned to eliminate duplicates Z: 26 36.789 2.088 0.780 0.768 1.000 0.760 CB 1.561 21 residues pruned to eliminate duplicates Z: 12 16.039 1.940 0.705 0.875 1.000 0.545 CB 1.063 12 residues pruned to eliminate duplicates Z: 15 15.721 1.876 0.624 0.783 0.857 0.643 CB 1.254 15 residues pruned to eliminate duplicates Z: 21 24.504 1.969 0.555 0.926 1.000 0.800 CB 1.255 21 residues pruned to eliminate duplicates Z: 28 31.009 1.815 0.785 0.836 1.000 0.778 CB 1.379 28 residues pruned to eliminate duplicates Z: 25 25.208 1.911 0.595 0.931 0.917 0.583 CB 1.287 25 residues pruned to eliminate duplicates Z: 25 22.269 1.874 0.641 0.839 0.792 0.625 CB 1.395 25 residues pruned to eliminate duplicates Z: 25 20.595 1.846 0.432 0.903 0.958 0.833 CB 1.183 25 residues pruned to eliminate duplicates Z: 38 32.027 2.043 0.690 0.701 0.919 0.649 CB 1.382 69 residues pruned to eliminate duplicates Z: 11 5.028 1.546 0.563 0.437 1.000 0.700 CB 0.702 Z: 20 15.098 1.713 0.289 0.850 0.947 0.789 CA 1.226 Z: 25 26.789 1.862 0.852 0.827 0.958 0.583 CB 1.247 20 residues pruned to eliminate duplicates Z: 26 20.169 1.873 0.435 0.852 0.880 0.560 CB 1.262 26 residues pruned to eliminate duplicates Z: 18 24.133 1.994 0.738 0.898 0.941 0.529 CB 1.284 18 residues pruned to eliminate duplicates Z: 9 5.393 1.499 0.277 0.449 1.000 0.500 CB 1.050 Z: 28 31.619 1.868 0.917 0.941 1.000 0.593 CB 1.179 28 residues pruned to eliminate duplicates Z: 13 22.212 1.989 1.040 0.908 1.000 0.667 CB 1.122 13 residues pruned to eliminate duplicates Z: 27 25.469 1.923 0.234 0.924 1.000 0.923 CB 1.477 27 residues pruned to eliminate duplicates Z: 6 9.565 1.770 0.526 0.664 1.000 0.600 O 1.360 Z: 26 23.827 1.893 0.747 0.847 0.920 0.600 CB 1.163 24 residues pruned to eliminate duplicates Z: 6 3.712 1.521 0.362 0.492 1.000 0.600 CB 0.808 Z: 27 24.438 1.890 0.299 0.925 1.000 0.923 CB 1.370 27 residues pruned to eliminate duplicates Z: 27 18.441 1.730 0.725 0.819 0.808 0.615 CB 1.138 27 residues pruned to eliminate duplicates Z: 26 23.456 1.846 0.785 0.815 0.880 0.640 CB 1.230 26 residues pruned to eliminate duplicates Z: 18 32.379 2.114 0.938 0.910 0.941 0.706 CB 1.445 18 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 14 17.923 1.825 0.336 0.887 1.000 0.923 CB 1.470 14 residues pruned to eliminate duplicates Z: 20 22.742 1.933 0.354 0.915 1.000 0.895 CB 1.409 20 residues pruned to eliminate duplicates Z: 23 22.987 1.857 0.351 0.871 1.000 0.955 CB 1.425 23 residues pruned to eliminate duplicates Z: 21 19.646 1.829 0.257 0.937 0.950 0.850 CA 1.400 21 residues pruned to eliminate duplicates Z: 19 18.307 1.879 0.078 0.897 1.000 0.944 CB 1.525 19 residues pruned to eliminate duplicates Z: 20 22.938 1.880 0.454 0.902 1.000 0.842 CB 1.372 20 residues pruned to eliminate duplicates Z: 18 23.283 1.946 0.540 0.825 1.000 0.824 CB 1.422 18 residues pruned to eliminate duplicates Z: 32 27.789 1.902 0.543 0.791 0.968 0.645 CB 1.362 32 residues pruned to eliminate duplicates Z: 27 28.945 1.967 0.586 0.830 0.962 0.808 CB 1.423 27 residues pruned to eliminate duplicates Z: 49 34.794 1.965 0.570 0.820 0.938 0.604 CB 1.315 49 residues pruned to eliminate duplicates Z: 31 29.643 1.974 0.544 0.760 1.000 0.600 CB 1.409 31 residues pruned to eliminate duplicates Z: 25 27.056 1.905 0.715 0.846 0.958 0.625 CB 1.310 25 residues pruned to eliminate duplicates Z: 36 30.166 1.922 0.555 0.758 1.000 0.743 CB 1.356 37 residues pruned to eliminate duplicates Z: 21 29.651 2.024 0.719 0.922 0.950 0.650 CB 1.411 21 residues pruned to eliminate duplicates Z: 30 28.966 1.983 0.614 0.791 0.931 0.483 CB 1.398 30 residues pruned to eliminate duplicates Z: 46 30.883 1.939 0.502 0.729 0.933 0.667 CB 1.378 46 residues pruned to eliminate duplicates Z: 38 25.013 1.893 0.539 0.736 0.892 0.568 CB 1.280 38 residues pruned to eliminate duplicates Z: 28 27.573 1.984 0.658 0.784 0.963 0.519 CB 1.304 28 residues pruned to eliminate duplicates Z: 31 30.180 1.920 0.759 0.796 0.867 0.433 CB 1.452 31 residues pruned to eliminate duplicates Z: 31 27.944 1.934 0.646 0.845 0.900 0.433 CB 1.324 31 residues pruned to eliminate duplicates Z: 32 30.024 1.961 0.644 0.803 0.935 0.548 CB 1.372 32 residues pruned to eliminate duplicates Z: 45 28.522 1.934 0.476 0.720 0.886 0.591 CB 1.393 45 residues pruned to eliminate duplicates Z: 42 34.269 1.941 0.610 0.740 0.951 0.610 CB 1.452 42 residues pruned to eliminate duplicates Z: 35 27.375 1.918 0.605 0.826 0.941 0.559 CB 1.222 35 residues pruned to eliminate duplicates Z: 7 7.509 1.948 0.331 0.270 1.000 0.833 CB 1.536 Z: 27 32.905 1.960 0.716 0.918 1.000 0.462 CB 1.353 34 residues pruned to eliminate duplicates Z: 27 29.151 1.872 0.862 0.821 1.000 0.423 CB 1.241 27 residues pruned to eliminate duplicates Z: 52 28.038 1.860 0.568 0.642 0.922 0.510 CB 1.279 52 residues pruned to eliminate duplicates Z: 27 20.539 1.897 0.568 0.747 0.885 0.462 CB 1.228 27 residues pruned to eliminate duplicates Z: 52 38.146 1.924 0.594 0.784 0.961 0.627 CB 1.412 52 residues pruned to eliminate duplicates Z: 48 37.494 1.952 0.690 0.828 0.936 0.574 CB 1.334 48 residues pruned to eliminate duplicates Z: 34 21.322 1.846 0.556 0.640 0.848 0.455 CB 1.336 34 residues pruned to eliminate duplicates Z: 17 8.888 1.810 0.395 0.455 0.750 0.562 CB 1.229 10 residues pruned to eliminate duplicates Z: 27 28.355 1.838 0.576 0.877 1.000 0.731 CB 1.393 27 residues pruned to eliminate duplicates Z: 54 34.961 1.924 0.566 0.817 0.981 0.509 CB 1.234 54 residues pruned to eliminate duplicates Z: 22 27.858 1.845 0.786 0.815 0.952 0.476 CB 1.473 22 residues pruned to eliminate duplicates Z: 22 22.013 1.887 0.526 0.792 0.952 0.810 CB 1.356 22 residues pruned to eliminate duplicates Z: 17 29.342 1.880 0.910 0.917 1.000 0.688 CB 1.441 25 residues pruned to eliminate duplicates Z: 21 22.380 1.809 0.569 0.920 1.000 0.700 CB 1.241 21 residues pruned to eliminate duplicates Z: 48 31.745 1.964 0.637 0.796 0.894 0.468 CB 1.244 48 residues pruned to eliminate duplicates Z: 20 25.626 1.936 0.924 0.872 0.895 0.421 CB 1.286 20 residues pruned to eliminate duplicates Z: 25 20.090 1.878 0.648 0.727 0.875 0.500 CB 1.235 25 residues pruned to eliminate duplicates Z: 20 16.973 1.862 0.635 0.864 0.895 0.421 CB 1.048 20 residues pruned to eliminate duplicates Z: 10 11.841 1.950 0.583 0.710 0.778 0.556 CB 1.358 10 residues pruned to eliminate duplicates Z: 23 19.715 1.803 0.822 0.746 0.955 0.545 CB 1.076 23 residues pruned to eliminate duplicates Z: 53 28.898 1.907 0.607 0.723 0.885 0.558 CB 1.208 53 residues pruned to eliminate duplicates Z: 24 25.554 1.871 0.688 0.801 1.000 0.304 CB 1.297 24 residues pruned to eliminate duplicates Z: 14 14.717 1.834 0.787 0.638 0.846 0.615 CB 1.293 14 residues pruned to eliminate duplicates Z: 12 12.499 1.852 0.645 0.696 0.818 0.727 CB 1.265 12 residues pruned to eliminate duplicates Z: 24 25.407 1.918 0.615 0.772 1.000 0.696 CB 1.344 24 residues pruned to eliminate duplicates Z: 24 26.283 1.840 0.802 0.816 1.000 0.435 CB 1.255 24 residues pruned to eliminate duplicates Z: 43 28.742 1.954 0.539 0.696 0.857 0.548 CB 1.438 42 residues pruned to eliminate duplicates Z: 20 18.291 1.895 0.336 0.854 0.947 0.632 CB 1.292 20 residues pruned to eliminate duplicates Z: 43 17.217 1.860 0.474 0.624 0.714 0.500 CB 1.207 43 residues pruned to eliminate duplicates Z: 27 25.713 1.905 0.612 0.770 0.962 0.577 CB 1.345 27 residues pruned to eliminate duplicates Z: 99 57.438 2.055 0.660 0.785 0.929 0.653 CB 1.425 100 residues pruned to eliminate duplicates Z: 26 29.863 1.878 0.804 0.846 0.960 0.600 CB 1.364 26 residues pruned to eliminate duplicates Z: 70 40.804 1.954 0.651 0.758 0.913 0.536 CB 1.325 70 residues pruned to eliminate duplicates Z: 82 51.564 1.978 0.753 0.772 0.951 0.568 CB 1.366 82 residues pruned to eliminate duplicates Z: 47 50.510 2.152 0.739 0.786 0.957 0.717 CA 1.618 46 residues pruned to eliminate duplicates Z: 21 35.335 2.210 0.620 0.907 1.000 0.750 CA 1.568 21 residues pruned to eliminate duplicates Z: 78 48.156 1.992 0.658 0.747 0.948 0.468 CB 1.406 78 residues pruned to eliminate duplicates Z: 65 52.729 2.133 0.618 0.774 0.953 0.750 CB 1.573 65 residues pruned to eliminate duplicates Z: 21 32.555 2.260 0.378 0.933 1.000 0.950 CA 1.631 21 residues pruned to eliminate duplicates Z: 20 20.895 2.067 0.719 0.635 0.842 0.526 CA 1.411 20 residues pruned to eliminate duplicates Z: 46 48.157 2.156 0.617 0.807 0.978 0.844 CA 1.612 46 residues pruned to eliminate duplicates Z: 81 55.180 2.012 0.689 0.802 0.963 0.588 CB 1.449 82 residues pruned to eliminate duplicates Z: 23 40.519 2.133 0.933 0.918 1.000 0.864 CA 1.477 23 residues pruned to eliminate duplicates Z: 104 62.631 2.023 0.737 0.772 0.932 0.641 CB 1.482 104 residues pruned to eliminate duplicates Z: 49 40.439 2.038 0.802 0.650 0.875 0.542 CB 1.580 49 residues pruned to eliminate duplicates Z: 50 39.609 2.034 0.839 0.736 0.898 0.551 CB 1.363 50 residues pruned to eliminate duplicates Z: 52 45.349 2.026 0.840 0.721 0.961 0.490 CB 1.452 52 residues pruned to eliminate duplicates Z: 21 39.435 2.292 0.807 0.851 0.950 0.650 CA 1.659 21 residues pruned to eliminate duplicates Z: 22 39.221 2.198 0.883 0.868 0.905 0.714 CA 1.670 22 residues pruned to eliminate duplicates Z: 46 59.712 2.200 0.947 0.776 1.000 0.689 CB 1.628 46 residues pruned to eliminate duplicates Z: 22 41.179 2.207 1.021 0.865 0.905 0.619 CA 1.631 22 residues pruned to eliminate duplicates Z: 21 25.280 2.124 1.135 0.774 0.850 0.300 CB 1.151 21 residues pruned to eliminate duplicates Z: 46 54.645 2.169 0.842 0.784 0.978 0.667 CB 1.624 46 residues pruned to eliminate duplicates Z: 8 5.563 1.894 0.580 0.529 0.857 0.714 CB 0.796 8 residues pruned to eliminate duplicates Z: 45 56.100 2.185 0.906 0.798 1.000 0.818 CB 1.564 45 residues pruned to eliminate duplicates Z: 51 47.550 2.131 0.737 0.759 0.960 0.820 CB 1.503 50 residues pruned to eliminate duplicates Z: 26 33.541 1.992 0.711 0.806 1.000 0.760 CB 1.508 26 residues pruned to eliminate duplicates Z: 46 55.329 2.178 0.827 0.788 1.000 0.867 CB 1.609 47 residues pruned to eliminate duplicates Z: 21 33.413 1.993 0.824 0.914 1.000 0.900 CA 1.454 21 residues pruned to eliminate duplicates Z: 17 28.414 2.163 0.485 0.884 1.000 0.938 CB 1.598 17 residues pruned to eliminate duplicates Z: 99 66.424 2.062 0.881 0.773 0.939 0.643 CB 1.448 99 residues pruned to eliminate duplicates Z: 46 52.497 2.184 0.784 0.763 0.956 0.733 CB 1.664 46 residues pruned to eliminate duplicates Z: 73 56.243 2.084 0.880 0.746 0.931 0.639 CB 1.459 73 residues pruned to eliminate duplicates Z: 33 32.048 2.064 0.731 0.670 0.938 0.719 CB 1.446 33 residues pruned to eliminate duplicates Z: 45 57.800 2.213 0.944 0.798 1.000 0.818 CB 1.561 45 residues pruned to eliminate duplicates Z: 58 42.078 2.032 0.803 0.653 0.912 0.579 CB 1.446 58 residues pruned to eliminate duplicates Z: 72 54.645 2.101 0.768 0.770 0.915 0.648 CB 1.502 72 residues pruned to eliminate duplicates Z: 51 48.339 2.102 1.001 0.738 0.900 0.520 CB 1.459 51 residues pruned to eliminate duplicates Z: 49 54.790 2.181 0.938 0.762 0.917 0.583 CB 1.618 49 residues pruned to eliminate duplicates Z: 47 52.381 2.173 0.835 0.787 0.978 0.652 CB 1.538 47 residues pruned to eliminate duplicates Z: 47 54.912 2.204 0.901 0.787 0.935 0.587 CB 1.606 47 residues pruned to eliminate duplicates Z: 96 53.967 1.996 0.857 0.722 0.863 0.474 CB 1.417 96 residues pruned to eliminate duplicates Z: 21 30.234 2.035 0.872 0.904 0.950 0.700 CB 1.331 20 residues pruned to eliminate duplicates Z: 20 38.428 2.158 0.852 0.902 1.000 0.789 CB 1.574 20 residues pruned to eliminate duplicates Z: 51 50.786 2.145 0.936 0.726 0.900 0.780 CB 1.567 51 residues pruned to eliminate duplicates Z: 74 55.538 2.061 0.894 0.781 0.904 0.589 CB 1.438 74 residues pruned to eliminate duplicates 104 residues left after pruning, divided into chains as follows: A: 104 CC for partial structure against native data = 39.16 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.515, Connect. = 0.687 for dens.mod. cycle 1 = 0.300, Contrast = 0.603, Connect. = 0.716 for dens.mod. cycle 2 = 0.300, Contrast = 0.721, Connect. = 0.747 for dens.mod. cycle 3 = 0.300, Contrast = 0.737, Connect. = 0.749 for dens.mod. cycle 4 = 0.300, Contrast = 0.750, Connect. = 0.751 for dens.mod. cycle 5 = 0.300, Contrast = 0.754, Connect. = 0.752 for dens.mod. cycle 6 = 0.300, Contrast = 0.757, Connect. = 0.754 for dens.mod. cycle 7 = 0.300, Contrast = 0.757, Connect. = 0.755 for dens.mod. cycle 8 = 0.300, Contrast = 0.757, Connect. = 0.756 for dens.mod. cycle 9 = 0.300, Contrast = 0.756, Connect. = 0.756 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 521 peaks > 0.5 sigma used to seed fragment search Space for about 190 unique residues taking solvent into account 126 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 20 62.736 2.343 1.311 0.938 1.000 0.842 CB 1.847 B: 20 46.949 2.299 1.027 0.942 1.000 0.632 CB 1.602 20 residues pruned to eliminate duplicates C: 21 49.966 2.260 1.165 0.910 0.950 0.650 CB 1.705 21 residues pruned to eliminate duplicates D: 21 49.491 2.272 1.023 0.927 1.000 0.850 CB 1.688 21 residues pruned to eliminate duplicates E: 21 48.717 2.308 0.983 0.914 0.950 0.750 CB 1.772 21 residues pruned to eliminate duplicates F: 20 38.662 2.170 1.019 0.895 0.947 0.895 CB 1.532 G: 20 39.541 2.165 0.917 0.932 1.000 0.737 CB 1.527 20 residues pruned to eliminate duplicates H: 20 51.555 2.334 0.986 0.922 1.000 0.842 CB 1.794 20 residues pruned to eliminate duplicates I: 20 31.367 2.121 0.599 0.899 1.000 0.842 CA 1.517 20 residues pruned to eliminate duplicates J: 20 37.725 2.179 0.829 0.908 0.947 0.842 CB 1.627 20 residues pruned to eliminate duplicates K: 21 46.999 2.273 0.984 0.911 1.000 0.700 CA 1.652 21 residues pruned to eliminate duplicates L: 26 27.294 1.868 0.772 0.832 0.960 0.680 CB 1.289 M: 20 53.506 2.292 1.230 0.932 1.000 0.684 CB 1.677 20 residues pruned to eliminate duplicates N: 21 38.731 2.273 0.670 0.922 1.000 0.900 CA 1.605 21 residues pruned to eliminate duplicates O: 22 50.887 2.199 1.150 0.931 1.000 0.762 CB 1.641 22 residues pruned to eliminate duplicates P: 19 28.312 2.132 0.514 0.931 1.000 0.889 CA 1.444 19 residues pruned to eliminate duplicates Q: 20 34.604 2.231 0.878 0.887 0.842 0.526 CB 1.621 20 residues pruned to eliminate duplicates R: 21 50.087 2.296 1.045 0.925 1.000 0.700 CB 1.675 21 residues pruned to eliminate duplicates S: 19 29.059 2.133 0.556 0.923 1.000 0.889 CA 1.450 19 residues pruned to eliminate duplicates T: 21 25.292 1.964 0.744 0.916 1.000 0.850 CB 1.167 20 residues pruned to eliminate duplicates U: 18 35.293 2.224 0.891 0.898 0.941 0.882 CB 1.546 18 residues pruned to eliminate duplicates V: 7 17.656 2.112 0.542 0.893 1.000 0.667 CB 1.588 7 residues pruned to eliminate duplicates W: 22 22.742 1.946 0.337 0.896 0.952 0.667 CB 1.434 X: 25 23.577 1.798 0.424 0.883 1.000 0.750 CB 1.358 25 residues pruned to eliminate duplicates Y: 21 31.751 2.085 0.780 0.923 0.950 0.850 CB 1.415 21 residues pruned to eliminate duplicates Z: 21 40.510 2.258 0.796 0.922 1.000 0.900 CA 1.571 21 residues pruned to eliminate duplicates Z: 31 29.253 1.952 0.621 0.822 1.000 0.633 CB 1.277 19 residues pruned to eliminate duplicates Z: 21 35.207 2.098 0.994 0.923 1.000 0.750 CB 1.322 21 residues pruned to eliminate duplicates Z: 23 31.850 1.937 1.078 0.915 0.955 0.318 CB 1.248 31 residues pruned to eliminate duplicates Z: 22 47.199 2.202 1.104 0.897 1.000 0.762 CB 1.591 22 residues pruned to eliminate duplicates Z: 20 22.899 1.778 0.616 0.872 0.947 0.737 CB 1.406 20 residues pruned to eliminate duplicates Z: 22 26.452 1.924 0.628 0.902 1.000 0.857 CB 1.314 22 residues pruned to eliminate duplicates Z: 22 36.689 2.007 0.900 0.917 1.000 0.905 CB 1.482 20 residues pruned to eliminate duplicates Z: 24 30.883 2.003 0.787 0.920 1.000 0.739 CB 1.267 24 residues pruned to eliminate duplicates Z: 25 28.677 1.927 0.787 0.848 0.958 0.750 CB 1.315 26 residues pruned to eliminate duplicates Z: 20 40.148 2.171 0.897 0.914 0.947 0.842 CA 1.670 20 residues pruned to eliminate duplicates Z: 20 31.272 2.158 0.599 0.911 0.947 0.737 CB 1.556 20 residues pruned to eliminate duplicates Z: 21 42.028 2.106 0.972 0.924 1.000 0.750 CB 1.589 23 residues pruned to eliminate duplicates Z: 21 34.230 2.086 0.853 0.903 0.950 0.900 CB 1.486 21 residues pruned to eliminate duplicates Z: 19 41.134 2.209 1.094 0.927 0.944 0.556 CB 1.556 19 residues pruned to eliminate duplicates Z: 21 38.038 2.118 0.913 0.924 1.000 0.900 CB 1.474 21 residues pruned to eliminate duplicates Z: 20 24.747 1.808 0.596 0.869 1.000 0.737 CB 1.438 17 residues pruned to eliminate duplicates Z: 28 28.320 1.894 0.657 0.883 0.963 0.519 CB 1.304 28 residues pruned to eliminate duplicates Z: 20 38.600 2.156 0.763 0.915 1.000 0.947 CB 1.646 20 residues pruned to eliminate duplicates Z: 24 40.008 2.035 0.977 0.917 1.000 0.826 CB 1.463 24 residues pruned to eliminate duplicates Z: 22 28.042 1.976 0.630 0.945 1.000 0.667 CB 1.315 22 residues pruned to eliminate duplicates Z: 26 26.797 1.961 0.340 0.900 1.000 1.000 CB 1.456 26 residues pruned to eliminate duplicates Z: 21 29.594 2.050 0.715 0.852 0.950 0.800 CB 1.465 21 residues pruned to eliminate duplicates Z: 22 35.123 1.999 1.134 0.902 0.952 0.714 CB 1.346 22 residues pruned to eliminate duplicates Z: 21 19.521 1.956 0.825 0.871 0.850 0.600 CB 1.050 21 residues pruned to eliminate duplicates Z: 28 22.815 1.804 0.679 0.832 0.926 0.556 CB 1.176 28 residues pruned to eliminate duplicates Z: 23 24.519 1.843 0.448 0.869 1.000 0.727 CB 1.431 23 residues pruned to eliminate duplicates Z: 26 26.286 1.875 0.669 0.874 0.960 0.760 CB 1.274 26 residues pruned to eliminate duplicates Z: 23 38.861 2.012 0.970 0.910 1.000 0.636 CB 1.483 23 residues pruned to eliminate duplicates Z: 18 32.848 2.179 0.647 0.888 1.000 0.824 CB 1.600 18 residues pruned to eliminate duplicates Z: 27 30.045 1.851 0.819 0.840 0.962 0.731 CB 1.359 28 residues pruned to eliminate duplicates Z: 24 21.440 1.846 0.373 0.871 0.913 0.739 CB 1.409 24 residues pruned to eliminate duplicates Z: 21 38.621 2.002 1.098 0.919 1.000 0.300 CA 1.449 21 residues pruned to eliminate duplicates Z: 62 42.164 1.918 0.746 0.801 0.951 0.541 CB 1.303 54 residues pruned to eliminate duplicates Z: 27 25.080 1.861 0.742 0.855 0.923 0.500 CB 1.214 27 residues pruned to eliminate duplicates Z: 28 26.637 1.834 0.759 0.829 0.963 0.444 CB 1.241 28 residues pruned to eliminate duplicates Z: 27 26.831 1.894 0.472 0.943 0.962 0.808 CB 1.361 27 residues pruned to eliminate duplicates Z: 20 39.598 2.129 0.956 0.926 1.000 0.632 CB 1.530 20 residues pruned to eliminate duplicates Z: 14 20.332 1.825 0.864 0.826 0.923 0.769 CB 1.355 14 residues pruned to eliminate duplicates Z: 20 41.335 2.271 0.846 0.924 1.000 0.895 CB 1.588 20 residues pruned to eliminate duplicates Z: 27 27.424 1.854 0.564 0.867 1.000 0.769 CB 1.357 27 residues pruned to eliminate duplicates Z: 20 41.889 2.180 0.938 0.938 1.000 0.895 CB 1.582 21 residues pruned to eliminate duplicates Z: 14 25.993 1.991 1.051 0.930 1.000 0.615 CB 1.235 14 residues pruned to eliminate duplicates Z: 10 6.403 1.536 0.743 0.771 0.889 0.667 CB 0.706 10 residues pruned to eliminate duplicates Z: 24 22.066 1.881 0.259 0.938 0.957 0.826 CB 1.412 24 residues pruned to eliminate duplicates Z: 28 18.128 1.814 0.276 0.888 0.926 0.630 CB 1.173 28 residues pruned to eliminate duplicates Z: 23 26.719 1.849 0.622 0.863 0.955 0.591 CB 1.460 23 residues pruned to eliminate duplicates Z: 14 37.586 2.247 0.959 0.914 1.000 0.846 CA 1.675 14 residues pruned to eliminate duplicates Z: 22 21.560 1.836 0.738 0.821 1.000 0.524 CB 1.116 22 residues pruned to eliminate duplicates Z: 26 28.727 1.910 0.602 0.867 1.000 0.720 CB 1.374 26 residues pruned to eliminate duplicates Z: 21 22.401 1.875 0.666 0.869 0.900 0.450 CB 1.301 21 residues pruned to eliminate duplicates Z: 27 27.254 1.814 0.669 0.864 0.962 0.769 CB 1.346 27 residues pruned to eliminate duplicates Z: 26 37.319 2.084 0.859 0.773 0.960 0.760 CB 1.577 20 residues pruned to eliminate duplicates Z: 21 22.905 1.812 0.504 0.819 1.000 0.700 CA 1.425 21 residues pruned to eliminate duplicates Z: 22 31.400 2.012 1.040 0.929 0.905 0.571 CB 1.291 22 residues pruned to eliminate duplicates Z: 24 26.015 1.890 0.423 0.888 1.000 0.826 CB 1.453 24 residues pruned to eliminate duplicates Z: 12 13.078 1.791 0.447 0.607 1.000 0.727 CA 1.375 12 residues pruned to eliminate duplicates Z: 24 22.337 1.869 0.269 0.932 1.000 0.913 CB 1.371 24 residues pruned to eliminate duplicates Z: 6 4.241 1.618 -0.098 0.583 1.000 0.600 O 1.200 Z: 21 15.838 1.742 0.626 0.715 0.900 0.650 CB 1.143 21 residues pruned to eliminate duplicates Z: 27 24.092 1.839 0.844 0.836 0.885 0.692 CB 1.179 27 residues pruned to eliminate duplicates Z: 26 22.037 1.871 0.633 0.837 0.960 0.600 CB 1.124 26 residues pruned to eliminate duplicates Z: 18 20.440 1.909 0.803 0.914 0.882 0.588 CB 1.155 18 residues pruned to eliminate duplicates Z: 27 24.179 1.823 0.685 0.866 0.885 0.615 CB 1.277 27 residues pruned to eliminate duplicates Z: 19 42.249 2.214 0.901 0.931 1.000 0.944 CB 1.654 19 residues pruned to eliminate duplicates Z: 8 8.178 1.746 0.771 0.370 0.857 0.143 CB 1.340 6 residues pruned to eliminate duplicates Z: 23 50.189 2.251 1.177 0.811 1.000 0.773 CB 1.665 23 residues pruned to eliminate duplicates Z: 25 32.521 1.966 0.959 0.916 0.958 0.458 CB 1.270 25 residues pruned to eliminate duplicates Z: 25 26.920 1.896 0.685 0.833 1.000 0.708 CB 1.290 25 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 35 25.606 1.895 0.387 0.764 0.941 0.735 CB 1.404 35 residues pruned to eliminate duplicates Z: 31 25.011 1.869 0.494 0.738 0.967 0.767 CB 1.366 31 residues pruned to eliminate duplicates Z: 25 24.959 1.919 0.497 0.834 0.917 0.750 CB 1.451 25 residues pruned to eliminate duplicates Z: 21 26.721 1.929 0.540 0.882 1.000 0.750 CB 1.455 21 residues pruned to eliminate duplicates Z: 31 29.888 1.972 0.523 0.816 0.967 0.767 CB 1.429 31 residues pruned to eliminate duplicates Z: 28 28.518 2.021 0.447 0.833 0.963 0.815 CB 1.462 28 residues pruned to eliminate duplicates Z: 30 29.263 2.007 0.582 0.792 1.000 0.724 CB 1.324 30 residues pruned to eliminate duplicates Z: 30 27.945 1.942 0.566 0.787 0.966 0.690 CB 1.373 30 residues pruned to eliminate duplicates Z: 31 30.458 2.015 0.538 0.785 1.000 0.667 CB 1.396 31 residues pruned to eliminate duplicates Z: 30 32.528 2.032 0.717 0.793 0.966 0.690 CB 1.388 30 residues pruned to eliminate duplicates Z: 32 26.841 1.994 0.566 0.752 0.968 0.581 CB 1.274 32 residues pruned to eliminate duplicates Z: 54 35.140 1.937 0.646 0.799 0.925 0.604 CB 1.261 54 residues pruned to eliminate duplicates Z: 28 32.441 2.059 0.747 0.764 0.926 0.593 CB 1.484 28 residues pruned to eliminate duplicates Z: 28 31.639 2.072 0.596 0.817 0.963 0.630 CB 1.452 28 residues pruned to eliminate duplicates Z: 30 30.022 2.013 0.739 0.738 0.966 0.448 CB 1.332 30 residues pruned to eliminate duplicates Z: 22 32.905 2.009 0.813 0.870 1.000 0.429 CB 1.439 22 residues pruned to eliminate duplicates Z: 32 31.022 1.947 0.767 0.769 1.000 0.581 CB 1.276 32 residues pruned to eliminate duplicates Z: 30 30.690 2.009 0.787 0.777 0.931 0.621 CB 1.335 30 residues pruned to eliminate duplicates Z: 31 26.800 1.982 0.676 0.784 0.900 0.567 CB 1.275 31 residues pruned to eliminate duplicates Z: 30 31.851 2.038 0.665 0.789 0.966 0.483 CB 1.400 30 residues pruned to eliminate duplicates Z: 33 28.602 1.977 0.792 0.697 0.938 0.438 CB 1.272 33 residues pruned to eliminate duplicates Z: 32 22.961 1.969 0.658 0.705 0.839 0.387 CB 1.250 32 residues pruned to eliminate duplicates Z: 31 31.301 2.016 0.665 0.780 0.967 0.400 CB 1.375 31 residues pruned to eliminate duplicates Z: 33 28.972 1.970 0.624 0.788 0.969 0.625 CB 1.283 33 residues pruned to eliminate duplicates Z: 30 32.584 2.018 0.733 0.806 1.000 0.690 CB 1.325 30 residues pruned to eliminate duplicates Z: 46 38.674 1.963 0.669 0.790 1.000 0.667 CB 1.364 46 residues pruned to eliminate duplicates Z: 30 29.268 2.005 0.721 0.785 0.966 0.621 CB 1.270 30 residues pruned to eliminate duplicates Z: 32 28.108 1.989 0.724 0.752 0.968 0.613 CB 1.215 32 residues pruned to eliminate duplicates Z: 100 70.050 2.094 0.790 0.795 0.960 0.657 CB 1.511 103 residues pruned to eliminate duplicates Z: 29 26.863 1.913 0.604 0.776 0.893 0.500 CB 1.453 29 residues pruned to eliminate duplicates Z: 52 42.176 1.978 0.779 0.799 0.922 0.529 CB 1.401 52 residues pruned to eliminate duplicates Z: 45 35.706 2.002 0.588 0.764 0.886 0.614 CB 1.512 45 residues pruned to eliminate duplicates Z: 44 33.916 1.957 0.654 0.790 0.930 0.535 CB 1.332 44 residues pruned to eliminate duplicates Z: 77 44.470 1.984 0.588 0.726 0.921 0.618 CB 1.433 77 residues pruned to eliminate duplicates Z: 52 40.538 1.945 0.730 0.806 0.922 0.549 CB 1.402 52 residues pruned to eliminate duplicates Z: 54 36.803 1.935 0.561 0.791 0.925 0.472 CB 1.402 54 residues pruned to eliminate duplicates Z: 49 32.522 1.951 0.679 0.784 0.854 0.500 CB 1.307 49 residues pruned to eliminate duplicates Z: 44 25.747 1.895 0.506 0.776 0.907 0.581 CB 1.189 44 residues pruned to eliminate duplicates Z: 23 24.202 1.875 0.632 0.828 0.955 0.409 CB 1.330 23 residues pruned to eliminate duplicates Z: 55 36.923 1.952 0.672 0.778 0.944 0.481 CB 1.276 55 residues pruned to eliminate duplicates Z: 26 23.541 1.874 0.673 0.721 0.920 0.560 CB 1.337 26 residues pruned to eliminate duplicates Z: 57 40.853 1.931 0.703 0.793 0.982 0.643 CB 1.307 59 residues pruned to eliminate duplicates Z: 28 27.561 1.852 0.641 0.829 1.000 0.556 CB 1.314 28 residues pruned to eliminate duplicates Z: 52 32.129 1.931 0.611 0.738 0.843 0.451 CB 1.386 52 residues pruned to eliminate duplicates Z: 32 28.006 1.949 0.684 0.719 0.871 0.613 CB 1.443 32 residues pruned to eliminate duplicates Z: 50 44.971 2.077 0.754 0.782 0.918 0.673 CB 1.497 50 residues pruned to eliminate duplicates Z: 54 41.854 1.966 0.750 0.784 0.943 0.509 CB 1.379 54 residues pruned to eliminate duplicates Z: 54 42.733 1.979 0.758 0.772 0.962 0.566 CB 1.378 54 residues pruned to eliminate duplicates Z: 52 39.630 1.967 0.663 0.803 0.941 0.569 CB 1.383 52 residues pruned to eliminate duplicates Z: 56 41.149 1.956 0.675 0.836 0.964 0.527 CB 1.316 58 residues pruned to eliminate duplicates Z: 13 10.466 1.809 0.792 0.644 0.833 0.333 CB 0.978 13 residues pruned to eliminate duplicates Z: 53 42.285 1.984 0.591 0.760 0.962 0.712 CB 1.533 53 residues pruned to eliminate duplicates Z: 54 41.191 1.981 0.736 0.797 0.887 0.415 CB 1.430 54 residues pruned to eliminate duplicates Z: 101 68.642 2.094 0.734 0.778 0.970 0.680 CB 1.524 101 residues pruned to eliminate duplicates Z: 79 52.540 2.023 0.887 0.755 0.936 0.551 CB 1.326 79 residues pruned to eliminate duplicates Z: 78 55.301 2.051 0.724 0.788 0.974 0.597 CB 1.421 78 residues pruned to eliminate duplicates Z: 72 60.806 2.114 0.822 0.799 0.958 0.648 CB 1.506 72 residues pruned to eliminate duplicates Z: 65 50.646 2.096 0.710 0.756 0.938 0.781 CB 1.501 65 residues pruned to eliminate duplicates Z: 84 53.900 2.042 0.760 0.739 0.940 0.663 CB 1.415 83 residues pruned to eliminate duplicates Z: 22 45.800 2.207 0.988 0.916 1.000 0.714 CB 1.609 22 residues pruned to eliminate duplicates Z: 45 52.519 2.198 0.851 0.795 1.000 0.795 CB 1.502 45 residues pruned to eliminate duplicates Z: 24 42.338 2.268 0.970 0.764 1.000 0.652 CB 1.563 24 residues pruned to eliminate duplicates Z: 74 61.422 2.110 0.845 0.791 0.973 0.699 CB 1.472 74 residues pruned to eliminate duplicates Z: 23 45.771 2.282 1.202 0.783 1.000 0.682 CB 1.513 23 residues pruned to eliminate duplicates Z: 24 41.768 2.253 1.183 0.754 0.957 0.609 CB 1.477 24 residues pruned to eliminate duplicates Z: 18 39.786 2.254 1.014 0.819 0.941 0.824 CB 1.712 18 residues pruned to eliminate duplicates Z: 46 51.343 2.155 0.883 0.781 0.933 0.644 CB 1.578 46 residues pruned to eliminate duplicates Z: 22 41.526 2.298 1.216 0.783 0.905 0.667 CB 1.533 22 residues pruned to eliminate duplicates Z: 44 55.392 2.199 1.038 0.788 0.930 0.628 CB 1.572 44 residues pruned to eliminate duplicates Z: 23 48.092 2.268 1.150 0.797 1.000 0.591 CB 1.621 23 residues pruned to eliminate duplicates Z: 45 55.661 2.228 0.929 0.808 0.955 0.705 CB 1.563 45 residues pruned to eliminate duplicates Z: 45 58.114 2.226 0.991 0.809 1.000 0.750 CB 1.509 45 residues pruned to eliminate duplicates Z: 41 53.950 2.196 1.106 0.773 0.925 0.650 CB 1.566 41 residues pruned to eliminate duplicates Z: 56 48.071 2.028 0.942 0.716 0.927 0.382 CB 1.459 56 residues pruned to eliminate duplicates Z: 46 57.350 2.199 0.919 0.809 1.000 0.756 CB 1.547 46 residues pruned to eliminate duplicates Z: 21 53.897 2.320 1.184 0.912 1.000 0.650 CB 1.685 21 residues pruned to eliminate duplicates Z: 104 69.089 2.068 0.891 0.784 0.961 0.573 CB 1.410 104 residues pruned to eliminate duplicates Z: 23 52.292 2.296 1.237 0.830 0.955 0.818 CB 1.710 23 residues pruned to eliminate duplicates Z: 47 62.027 2.184 1.101 0.791 0.957 0.761 CB 1.615 47 residues pruned to eliminate duplicates Z: 44 61.246 2.214 1.023 0.823 1.000 0.814 CB 1.576 44 residues pruned to eliminate duplicates Z: 72 64.015 2.105 0.976 0.774 0.915 0.620 CB 1.566 72 residues pruned to eliminate duplicates Z: 50 51.269 2.161 0.834 0.743 0.959 0.796 CB 1.550 50 residues pruned to eliminate duplicates Z: 46 62.772 2.249 0.994 0.817 0.978 0.800 CB 1.620 46 residues pruned to eliminate duplicates Z: 45 64.263 2.273 1.029 0.813 1.000 0.795 CB 1.600 45 residues pruned to eliminate duplicates Z: 45 60.645 2.255 0.980 0.809 0.977 0.864 CB 1.601 45 residues pruned to eliminate duplicates Z: 69 51.520 2.094 0.697 0.760 0.941 0.662 CB 1.483 69 residues pruned to eliminate duplicates Z: 46 54.860 2.215 0.884 0.802 0.933 0.733 CB 1.613 46 residues pruned to eliminate duplicates Z: 46 60.174 2.231 1.002 0.794 0.956 0.778 CB 1.624 46 residues pruned to eliminate duplicates Z: 52 54.742 2.100 0.907 0.754 0.980 0.745 CB 1.557 52 residues pruned to eliminate duplicates Z: 46 61.559 2.233 1.067 0.793 0.956 0.644 CB 1.609 46 residues pruned to eliminate duplicates Z: 102 71.724 2.087 0.888 0.800 0.950 0.604 CB 1.466 103 residues pruned to eliminate duplicates Z: 23 34.746 2.015 0.745 0.894 1.000 0.818 CB 1.512 20 residues pruned to eliminate duplicates Z: 22 40.245 2.030 0.958 0.929 1.000 0.857 CB 1.547 23 residues pruned to eliminate duplicates Z: 21 40.335 2.068 0.948 0.925 1.000 0.850 CA 1.571 21 residues pruned to eliminate duplicates Z: 47 57.791 2.196 1.002 0.769 0.957 0.761 CB 1.598 47 residues pruned to eliminate duplicates Z: 47 60.670 2.203 1.006 0.790 0.978 0.717 CB 1.604 47 residues pruned to eliminate duplicates Z: 46 58.005 2.176 1.021 0.763 0.956 0.667 CB 1.629 46 residues pruned to eliminate duplicates Z: 74 62.567 2.096 0.914 0.791 0.932 0.699 CB 1.518 74 residues pruned to eliminate duplicates Z: 100 70.644 2.084 0.892 0.791 0.949 0.535 CB 1.469 100 residues pruned to eliminate duplicates Z: 46 62.756 2.198 1.056 0.815 0.978 0.844 CB 1.610 46 residues pruned to eliminate duplicates Z: 49 56.275 2.134 1.015 0.775 0.958 0.667 CB 1.546 49 residues pruned to eliminate duplicates Z: 47 64.216 2.207 1.122 0.830 1.000 0.652 CB 1.520 47 residues pruned to eliminate duplicates 104 residues left after pruning, divided into chains as follows: A: 104 CC for partial structure against native data = 43.26 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 4 used as input for final density modification = 0.300, Contrast = 0.532, Connect. = 0.690 for dens.mod. cycle 1 = 0.300, Contrast = 0.617, Connect. = 0.722 for dens.mod. cycle 2 = 0.300, Contrast = 0.734, Connect. = 0.750 for dens.mod. cycle 3 = 0.300, Contrast = 0.745, Connect. = 0.751 for dens.mod. cycle 4 = 0.300, Contrast = 0.759, Connect. = 0.751 for dens.mod. cycle 5 = 0.300, Contrast = 0.758, Connect. = 0.752 for dens.mod. cycle 6 TimeTaking 35.47