++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 21:51:43 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-noncs/2ets-2.3-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2ets-2.3-parrot-noncs/2ets-2.3-parrot-noncs.ins Phases from ./2ets-2.3-parrot-noncs/2ets-2.3-parrot-noncs.phi Native data from ./2ets-2.3-parrot-noncs/2ets-2.3-parrot-noncs.hkl Listing output to ./2ets-2.3-parrot-noncs/2ets-2.3-parrot-noncs.lst Phases output to ./2ets-2.3-parrot-noncs/2ets-2.3-parrot-noncs.phs Poly-Ala trace output to ./2ets-2.3-parrot-noncs/2ets-2.3-parrot-noncs.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-noncs/2ets-2.3-parrot-noncs.phi 8245 Reflections read from file ./2ets-2.3-parrot-noncs/2ets-2.3-parrot-noncs.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 = 0.242, Contrast = 0.059, Connect. = 0.477 for dens.mod. cycle 1 = 0.263, Contrast = 0.190, Connect. = 0.529 for dens.mod. cycle 2 = 0.286, Contrast = 0.354, Connect. = 0.616 for dens.mod. cycle 3 = 0.300, Contrast = 0.455, Connect. = 0.654 for dens.mod. cycle 4 = 0.300, Contrast = 0.520, Connect. = 0.676 for dens.mod. cycle 5 = 0.300, Contrast = 0.576, Connect. = 0.697 for dens.mod. cycle 6 = 0.300, Contrast = 0.608, Connect. = 0.710 for dens.mod. cycle 7 = 0.300, Contrast = 0.634, Connect. = 0.718 for dens.mod. cycle 8 = 0.300, Contrast = 0.650, Connect. = 0.724 for dens.mod. cycle 9 = 0.300, Contrast = 0.663, Connect. = 0.728 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 587 peaks > 0.5 sigma used to seed fragment search Space for about 190 unique residues taking solvent into account 131 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 19 24.204 1.816 0.646 0.895 1.000 0.778 CB 1.368 B: 22 21.908 1.716 0.583 0.936 1.000 0.952 CB 1.225 19 residues pruned to eliminate duplicates C: 15 19.344 1.739 0.712 0.897 1.000 0.857 CA 1.243 15 residues pruned to eliminate duplicates D: 16 19.800 1.676 1.107 0.923 1.000 0.600 CB 1.017 E: 9 14.790 1.730 0.657 0.900 1.000 0.875 CA 1.303 7 residues pruned to eliminate duplicates F: 15 21.779 1.740 0.759 0.860 1.000 0.714 CB 1.398 15 residues pruned to eliminate duplicates G: 6 3.413 1.583 0.374 0.290 0.800 0.600 CB 1.110 H: 16 19.386 1.736 0.982 0.889 0.933 0.867 CB 1.122 16 residues pruned to eliminate duplicates I: 20 26.968 1.709 1.221 0.870 1.000 0.737 CB 1.191 20 residues pruned to eliminate duplicates J: 15 8.219 1.550 0.624 0.762 0.857 0.500 CB 0.806 K: 19 21.595 1.778 0.522 0.901 1.000 0.944 CA 1.343 19 residues pruned to eliminate duplicates L: 6 4.625 1.280 1.189 0.505 0.800 0.600 CB 0.918 M: 13 10.467 1.690 0.464 0.651 1.000 0.667 CB 1.061 10 residues pruned to eliminate duplicates N: 15 12.349 1.539 0.662 0.785 0.929 0.429 CB 1.081 O: 21 14.958 1.584 0.435 0.862 0.900 0.700 CB 1.201 12 residues pruned to eliminate duplicates P: 6 4.398 1.365 0.997 0.610 0.800 0.400 O 0.812 4 residues pruned to eliminate duplicates Q: 7 6.104 1.614 0.226 0.806 1.000 0.833 CB 0.964 7 residues pruned to eliminate duplicates R: 24 17.134 1.588 0.681 0.819 0.913 0.652 CB 1.111 23 residues pruned to eliminate duplicates S: 15 21.987 1.791 0.751 0.837 1.000 0.571 CB 1.402 15 residues pruned to eliminate duplicates T: 10 10.523 1.575 0.799 0.840 0.889 0.778 CB 1.039 U: 6 5.391 1.473 0.445 0.591 1.000 0.400 CB 1.038 V: 8 15.585 1.804 0.752 0.898 1.000 1.000 CB 1.333 8 residues pruned to eliminate duplicates 7 1.307 1.296 0.363 0.368 0.667 0.500 CB 0.522 ? W: 24 15.576 1.612 0.583 0.776 0.870 0.652 CB 1.147 24 residues pruned to eliminate duplicates X: 10 3.564 1.320 0.473 0.184 0.778 0.444 CB 1.148 Y: 21 9.810 1.529 0.804 0.857 0.850 0.700 CB 0.690 22 residues pruned to eliminate duplicates Z: 21 22.263 1.732 0.854 0.823 0.900 0.700 CB 1.303 21 residues pruned to eliminate duplicates Z: 13 12.945 1.586 0.614 0.846 1.000 0.667 CB 1.084 13 residues pruned to eliminate duplicates Z: 17 12.698 1.562 0.314 0.821 1.000 0.688 CB 1.171 17 residues pruned to eliminate duplicates Z: 6 5.000 1.409 0.369 0.772 0.800 0.800 O 1.139 6 residues pruned to eliminate duplicates Z: 8 3.298 1.059 0.848 0.598 0.714 0.571 CA 0.812 Z: 18 14.741 1.604 0.569 0.828 0.882 0.529 CB 1.213 18 residues pruned to eliminate duplicates Z: 23 18.054 1.576 0.558 0.843 0.955 0.682 CB 1.223 24 residues pruned to eliminate duplicates Z: 20 17.876 1.639 0.593 0.831 0.947 0.684 CB 1.246 19 residues pruned to eliminate duplicates Z: 8 18.471 1.804 1.318 0.914 1.000 0.714 CB 1.181 8 residues pruned to eliminate duplicates Z: 6 4.182 1.367 0.964 0.437 0.800 0.600 CB 0.929 Z: 11 5.900 1.441 0.353 0.516 0.800 0.500 CB 1.178 11 residues pruned to eliminate duplicates Z: 7 2.336 1.466 0.081 0.243 0.667 0.500 CB 1.215 Z: 19 23.335 1.834 0.940 0.663 0.889 0.722 N 1.496 12 residues pruned to eliminate duplicates Z: 9 7.092 1.808 0.380 0.653 0.875 0.875 CB 0.995 9 residues pruned to eliminate duplicates Z: 12 9.702 1.510 0.820 0.865 0.909 0.636 CB 0.859 12 residues pruned to eliminate duplicates Z: 8 5.014 1.563 0.523 0.618 0.714 0.429 CB 0.997 8 residues pruned to eliminate duplicates Z: 11 4.104 1.287 0.574 0.257 0.800 0.300 CA 1.058 5 residues pruned to eliminate duplicates Z: 10 8.708 1.650 0.248 0.879 1.000 0.778 CA 1.022 10 residues pruned to eliminate duplicates Z: 7 7.562 1.733 0.814 0.768 0.833 0.667 CB 0.930 7 residues pruned to eliminate duplicates 97 residues left after pruning, divided into chains as follows: A: 16 B: 27 C: 25 D: 29 CC for partial structure against native data = 34.93 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.502, Connect. = 0.670 for dens.mod. cycle 1 = 0.300, Contrast = 0.592, Connect. = 0.702 for dens.mod. cycle 2 = 0.300, Contrast = 0.716, Connect. = 0.739 for dens.mod. cycle 3 = 0.300, Contrast = 0.731, Connect. = 0.742 for dens.mod. cycle 4 = 0.300, Contrast = 0.746, Connect. = 0.745 for dens.mod. cycle 5 = 0.300, Contrast = 0.749, Connect. = 0.748 for dens.mod. cycle 6 = 0.300, Contrast = 0.756, Connect. = 0.750 for dens.mod. cycle 7 = 0.300, Contrast = 0.757, Connect. = 0.751 for dens.mod. cycle 8 = 0.300, Contrast = 0.760, Connect. = 0.753 for dens.mod. cycle 9 = 0.300, Contrast = 0.760, Connect. = 0.754 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 518 peaks > 0.5 sigma used to seed fragment search Space for about 190 unique residues taking solvent into account 115 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 19 38.479 2.189 1.165 0.916 0.944 0.444 CB 1.431 B: 22 40.637 2.095 0.739 0.940 1.000 0.905 CA 1.690 C: 21 40.711 2.221 0.820 0.922 0.950 0.850 CA 1.666 20 residues pruned to eliminate duplicates D: 19 48.739 2.241 1.248 0.925 0.944 0.556 CB 1.695 19 residues pruned to eliminate duplicates E: 24 21.930 1.910 0.559 0.865 0.870 0.652 CB 1.294 F: 21 29.259 2.123 0.503 0.925 0.950 0.950 CA 1.515 21 residues pruned to eliminate duplicates G: 20 40.980 2.225 0.913 0.930 1.000 0.842 CB 1.545 20 residues pruned to eliminate duplicates H: 20 42.342 2.220 1.102 0.911 1.000 0.737 CB 1.476 20 residues pruned to eliminate duplicates I: 22 26.622 1.954 0.597 0.937 1.000 0.857 CB 1.295 23 residues pruned to eliminate duplicates J: 25 37.976 2.014 0.640 0.918 1.000 0.917 CB 1.655 24 residues pruned to eliminate duplicates K: 22 26.841 1.994 0.487 0.922 1.000 0.810 CB 1.389 22 residues pruned to eliminate duplicates L: 20 38.844 2.141 0.945 0.922 1.000 0.579 CB 1.504 20 residues pruned to eliminate duplicates M: 20 45.183 2.210 1.204 0.920 1.000 0.842 CB 1.499 20 residues pruned to eliminate duplicates N: 18 16.497 1.814 0.415 0.909 0.941 0.647 CB 1.176 18 residues pruned to eliminate duplicates O: 25 29.348 1.897 0.675 0.838 0.958 0.542 CB 1.470 P: 26 26.066 1.897 0.694 0.838 0.920 0.560 CB 1.319 26 residues pruned to eliminate duplicates Q: 20 33.832 2.146 0.694 0.893 1.000 0.895 CB 1.532 20 residues pruned to eliminate duplicates R: 24 32.048 2.034 0.435 0.914 1.000 0.783 CA 1.618 22 residues pruned to eliminate duplicates S: 22 47.618 2.129 1.060 0.947 1.000 0.952 CB 1.638 24 residues pruned to eliminate duplicates T: 22 38.688 2.077 0.961 0.920 0.952 0.714 CB 1.534 22 residues pruned to eliminate duplicates U: 22 27.387 1.984 0.603 0.914 1.000 0.857 CB 1.329 22 residues pruned to eliminate duplicates V: 13 32.520 2.291 0.904 0.920 1.000 0.833 CB 1.517 14 residues pruned to eliminate duplicates W: 34 26.547 1.909 0.800 0.597 0.879 0.485 CB 1.395 20 residues pruned to eliminate duplicates X: 19 35.467 2.153 0.905 0.929 1.000 0.833 CB 1.426 19 residues pruned to eliminate duplicates Y: 20 33.918 2.117 0.926 0.880 1.000 0.579 CB 1.383 20 residues pruned to eliminate duplicates Z: 24 28.482 1.963 0.619 0.841 0.957 0.652 CB 1.458 25 residues pruned to eliminate duplicates Z: 24 32.893 1.998 0.586 0.934 1.000 0.913 CA 1.509 22 residues pruned to eliminate duplicates Z: 19 46.426 2.189 1.232 0.940 1.000 0.500 CB 1.556 19 residues pruned to eliminate duplicates Z: 20 35.741 2.123 0.733 0.907 1.000 0.842 CB 1.584 20 residues pruned to eliminate duplicates Z: 23 42.169 2.088 0.940 0.919 1.000 0.636 CB 1.564 23 residues pruned to eliminate duplicates Z: 21 37.669 2.126 0.863 0.903 0.950 0.850 CA 1.595 21 residues pruned to eliminate duplicates Z: 20 36.726 2.201 0.849 0.902 0.947 0.789 CB 1.558 20 residues pruned to eliminate duplicates Z: 20 27.698 2.012 0.515 0.853 1.000 0.842 CA 1.540 20 residues pruned to eliminate duplicates Z: 20 35.682 2.148 0.762 0.895 0.947 0.789 CB 1.637 20 residues pruned to eliminate duplicates Z: 8 10.897 1.941 0.931 0.867 0.857 0.714 CB 0.938 8 residues pruned to eliminate duplicates Z: 23 24.965 1.938 0.653 0.896 0.955 0.864 CB 1.247 24 residues pruned to eliminate duplicates Z: 21 38.953 2.097 0.962 0.857 1.000 0.750 CA 1.559 21 residues pruned to eliminate duplicates Z: 23 32.122 2.080 0.938 0.816 0.909 0.545 CB 1.420 23 residues pruned to eliminate duplicates Z: 22 36.485 2.078 0.734 0.923 1.000 0.905 CA 1.553 22 residues pruned to eliminate duplicates Z: 24 41.248 2.032 0.915 0.936 1.000 0.957 CB 1.538 24 residues pruned to eliminate duplicates Z: 24 40.108 2.051 0.851 0.919 1.000 0.957 CB 1.552 24 residues pruned to eliminate duplicates Z: 18 19.883 1.851 0.315 0.939 0.941 0.882 CB 1.464 18 residues pruned to eliminate duplicates Z: 23 25.279 1.876 0.769 0.931 1.000 0.636 CB 1.135 23 residues pruned to eliminate duplicates Z: 23 27.780 1.960 0.776 0.894 0.864 0.636 CB 1.413 23 residues pruned to eliminate duplicates Z: 24 23.332 1.882 0.872 0.850 0.913 0.565 CB 1.120 24 residues pruned to eliminate duplicates Z: 21 31.278 2.145 0.481 0.917 1.000 0.850 CB 1.554 21 residues pruned to eliminate duplicates Z: 25 26.917 1.944 0.661 0.856 0.917 0.625 CB 1.369 25 residues pruned to eliminate duplicates Z: 24 29.676 1.901 0.830 0.861 0.957 0.565 CB 1.366 25 residues pruned to eliminate duplicates Z: 21 38.613 2.171 0.849 0.915 1.000 0.700 CB 1.520 21 residues pruned to eliminate duplicates Z: 21 23.386 1.983 0.524 0.929 1.000 0.800 CB 1.211 21 residues pruned to eliminate duplicates Z: 15 23.214 1.974 0.640 0.899 0.929 0.857 CB 1.475 15 residues pruned to eliminate duplicates Z: 23 19.809 1.857 0.299 0.931 1.000 0.773 CB 1.223 21 residues pruned to eliminate duplicates Z: 31 27.860 1.940 0.616 0.809 1.000 0.733 CB 1.239 31 residues pruned to eliminate duplicates Z: 22 37.175 2.094 0.752 0.917 0.952 0.857 CA 1.639 22 residues pruned to eliminate duplicates Z: 25 36.633 2.159 0.944 0.721 0.958 0.583 CB 1.523 25 residues pruned to eliminate duplicates Z: 24 28.556 1.966 0.520 0.859 0.957 0.739 CB 1.533 23 residues pruned to eliminate duplicates Z: 26 23.801 1.906 0.453 0.819 0.880 0.760 CA 1.480 26 residues pruned to eliminate duplicates Z: 24 28.358 1.911 0.707 0.857 1.000 0.478 CB 1.336 24 residues pruned to eliminate duplicates Z: 14 15.557 1.730 0.209 0.900 1.000 1.000 CB 1.474 14 residues pruned to eliminate duplicates Z: 24 25.482 1.901 0.578 0.840 0.957 0.826 CB 1.382 24 residues pruned to eliminate duplicates Z: 25 41.969 1.973 1.015 0.930 1.000 0.458 CB 1.507 25 residues pruned to eliminate duplicates Z: 24 27.668 1.927 0.610 0.858 0.957 0.696 CB 1.432 24 residues pruned to eliminate duplicates Z: 21 33.863 2.114 0.730 0.923 1.000 0.850 CB 1.455 21 residues pruned to eliminate duplicates Z: 23 21.373 1.924 0.478 0.886 0.955 0.591 CB 1.211 23 residues pruned to eliminate duplicates Z: 7 3.279 1.429 1.130 0.287 0.667 0.500 CB 0.838 Z: 22 22.853 1.845 0.431 0.835 0.952 0.857 CB 1.486 22 residues pruned to eliminate duplicates Z: 26 25.108 1.817 0.715 0.856 0.960 0.760 CB 1.238 26 residues pruned to eliminate duplicates Z: 37 25.516 1.870 0.674 0.677 0.944 0.583 CB 1.222 46 residues pruned to eliminate duplicates Z: 11 17.209 2.027 0.765 0.911 0.900 0.800 CB 1.198 11 residues pruned to eliminate duplicates Z: 24 22.871 1.871 0.559 0.851 0.913 0.609 CB 1.325 24 residues pruned to eliminate duplicates Z: 16 16.969 1.878 0.097 0.933 1.000 1.000 CB 1.484 18 residues pruned to eliminate duplicates Z: 22 34.989 2.030 0.888 0.923 1.000 0.810 CB 1.399 22 residues pruned to eliminate duplicates Z: 18 16.982 1.825 0.054 0.933 1.000 1.000 CB 1.493 18 residues pruned to eliminate duplicates Z: 11 11.513 1.767 0.431 0.675 0.900 0.300 CB 1.361 11 residues pruned to eliminate duplicates Z: 25 20.749 1.857 0.605 0.872 0.875 0.583 CB 1.183 25 residues pruned to eliminate duplicates Z: 25 26.691 1.921 0.455 0.861 1.000 0.750 CB 1.432 25 residues pruned to eliminate duplicates Z: 17 28.711 2.091 0.516 0.927 1.000 0.812 CB 1.587 17 residues pruned to eliminate duplicates Z: 7 8.414 1.646 0.473 0.780 1.000 0.667 CB 1.107 6 residues pruned to eliminate duplicates Z: 24 24.122 1.940 0.817 0.871 0.957 0.478 CB 1.088 24 residues pruned to eliminate duplicates Z: 23 32.043 1.893 0.848 0.894 0.955 0.727 CB 1.468 23 residues pruned to eliminate duplicates Z: 20 15.581 1.966 0.590 0.759 0.895 0.579 CB 1.015 20 residues pruned to eliminate duplicates Z: 20 27.692 2.151 0.420 0.920 1.000 0.895 CA 1.465 20 residues pruned to eliminate duplicates Z: 22 22.263 1.882 0.430 0.905 1.000 0.905 CB 1.285 22 residues pruned to eliminate duplicates Z: 15 17.597 1.978 0.764 0.904 1.000 0.429 CB 0.960 15 residues pruned to eliminate duplicates Z: 6 2.021 1.228 0.836 0.345 0.600 0.400 N 0.791 Z: 10 4.400 1.602 0.117 0.470 1.000 0.556 CB 0.845 Z: 23 29.301 1.897 0.796 0.835 0.909 0.727 CB 1.511 24 residues pruned to eliminate duplicates Z: 17 32.522 2.184 0.722 0.893 1.000 0.812 CA 1.551 17 residues pruned to eliminate duplicates Z: 20 32.721 2.098 0.948 0.936 1.000 0.895 CB 1.280 20 residues pruned to eliminate duplicates Z: 6 3.929 1.613 0.090 0.657 0.800 0.800 CB 1.079 Using tripeptides from previous cycle as seeds Z: 17 26.251 2.049 0.681 0.878 1.000 0.875 CA 1.382 17 residues pruned to eliminate duplicates Z: 26 29.322 2.073 0.809 0.682 0.840 0.680 CB 1.576 25 residues pruned to eliminate duplicates Z: 21 41.278 2.191 1.122 0.914 0.950 0.600 CB 1.478 21 residues pruned to eliminate duplicates Z: 20 43.882 2.191 1.158 0.916 1.000 0.579 CB 1.503 20 residues pruned to eliminate duplicates Z: 22 32.948 2.153 1.021 0.784 0.857 0.429 CB 1.501 22 residues pruned to eliminate duplicates Z: 21 42.351 2.227 1.118 0.826 0.950 0.600 CB 1.594 21 residues pruned to eliminate duplicates Z: 45 60.163 2.191 1.032 0.818 0.955 0.750 CB 1.619 41 residues pruned to eliminate duplicates Z: 21 46.876 2.220 1.257 0.902 1.000 0.650 CB 1.492 21 residues pruned to eliminate duplicates Z: 22 30.488 2.148 0.988 0.793 0.857 0.381 CB 1.406 22 residues pruned to eliminate duplicates Z: 26 29.495 2.057 0.952 0.711 0.880 0.400 CB 1.378 26 residues pruned to eliminate duplicates Z: 21 38.994 2.151 1.111 0.836 0.900 0.500 CB 1.597 21 residues pruned to eliminate duplicates Z: 23 39.595 2.112 1.081 0.774 0.909 0.455 CB 1.658 23 residues pruned to eliminate duplicates Z: 24 32.655 2.068 1.080 0.729 0.826 0.435 CB 1.560 24 residues pruned to eliminate duplicates Z: 23 40.761 2.121 1.154 0.787 0.909 0.682 CB 1.627 23 residues pruned to eliminate duplicates Z: 20 22.350 1.875 0.409 0.871 1.000 0.789 CB 1.416 18 residues pruned to eliminate duplicates Z: 17 15.140 1.849 0.215 0.883 1.000 0.750 CB 1.218 17 residues pruned to eliminate duplicates Z: 18 15.419 1.802 0.251 0.807 0.882 0.706 CB 1.438 18 residues pruned to eliminate duplicates Z: 17 21.325 1.883 0.428 0.814 1.000 0.812 CB 1.509 17 residues pruned to eliminate duplicates Z: 19 19.781 1.813 0.540 0.698 0.944 0.611 CB 1.476 19 residues pruned to eliminate duplicates Z: 22 20.709 1.936 0.599 0.659 0.952 0.571 CB 1.323 22 residues pruned to eliminate duplicates Z: 48 23.826 1.746 0.618 0.659 0.830 0.447 CB 1.279 48 residues pruned to eliminate duplicates Z: 20 24.361 1.912 0.663 0.833 1.000 0.579 CB 1.319 20 residues pruned to eliminate duplicates Z: 30 29.737 1.945 0.758 0.770 0.931 0.552 CB 1.366 30 residues pruned to eliminate duplicates Z: 14 16.406 1.854 0.712 0.685 0.923 0.385 CB 1.311 14 residues pruned to eliminate duplicates Z: 33 24.783 1.905 0.731 0.717 0.875 0.500 CB 1.248 33 residues pruned to eliminate duplicates Z: 48 31.296 1.883 0.570 0.788 0.957 0.638 CB 1.253 48 residues pruned to eliminate duplicates Z: 29 27.251 1.941 0.871 0.750 0.964 0.393 CB 1.177 29 residues pruned to eliminate duplicates Z: 29 33.240 1.983 0.786 0.825 1.000 0.571 CB 1.339 29 residues pruned to eliminate duplicates Z: 51 37.404 1.923 0.736 0.749 0.900 0.620 CB 1.409 50 residues pruned to eliminate duplicates Z: 23 30.917 1.952 1.013 0.932 0.955 0.500 CB 1.227 23 residues pruned to eliminate duplicates Z: 28 28.026 1.960 0.925 0.770 0.926 0.481 CB 1.216 28 residues pruned to eliminate duplicates Z: 32 23.846 1.872 1.009 0.579 0.806 0.452 CB 1.309 32 residues pruned to eliminate duplicates Z: 28 27.959 1.966 0.746 0.777 0.963 0.630 CB 1.275 28 residues pruned to eliminate duplicates Z: 44 27.705 1.897 0.603 0.636 0.930 0.535 CB 1.314 44 residues pruned to eliminate duplicates Z: 31 28.721 1.938 0.715 0.784 0.967 0.600 CB 1.271 31 residues pruned to eliminate duplicates Z: 28 28.872 1.984 0.780 0.808 1.000 0.481 CB 1.202 28 residues pruned to eliminate duplicates Z: 29 31.894 1.963 0.736 0.841 0.964 0.571 CB 1.369 29 residues pruned to eliminate duplicates Z: 24 27.385 1.996 0.668 0.773 0.957 0.522 CB 1.409 24 residues pruned to eliminate duplicates Z: 30 27.968 1.952 0.587 0.795 0.966 0.586 CB 1.341 30 residues pruned to eliminate duplicates Z: 11 6.420 1.831 0.308 0.483 0.800 0.400 CB 1.078 Z: 26 25.236 1.908 0.532 0.825 0.960 0.800 CB 1.358 38 residues pruned to eliminate duplicates Z: 26 28.355 1.904 0.577 0.853 1.000 0.760 CB 1.396 26 residues pruned to eliminate duplicates Z: 18 23.595 1.926 0.697 0.766 0.941 0.588 CB 1.470 18 residues pruned to eliminate duplicates Z: 50 35.411 1.953 0.597 0.777 0.939 0.612 CB 1.353 48 residues pruned to eliminate duplicates Z: 23 25.829 1.937 0.502 0.874 1.000 0.773 CB 1.378 23 residues pruned to eliminate duplicates Z: 14 20.312 1.944 0.746 0.775 1.000 0.769 CB 1.302 14 residues pruned to eliminate duplicates Z: 19 16.665 1.881 0.619 0.705 0.889 0.500 CB 1.204 19 residues pruned to eliminate duplicates Z: 29 24.974 1.782 0.661 0.739 0.964 0.607 CB 1.335 29 residues pruned to eliminate duplicates Z: 45 31.167 1.927 0.717 0.810 0.955 0.500 CB 1.136 45 residues pruned to eliminate duplicates Z: 18 22.176 1.913 0.741 0.823 0.941 0.647 CB 1.297 18 residues pruned to eliminate duplicates Z: 27 31.006 1.942 0.647 0.777 0.962 0.654 CB 1.548 25 residues pruned to eliminate duplicates Z: 27 30.622 1.915 0.734 0.843 0.962 0.692 CB 1.401 27 residues pruned to eliminate duplicates Z: 49 38.500 1.922 0.789 0.789 0.958 0.542 CB 1.309 49 residues pruned to eliminate duplicates Z: 26 30.164 1.947 0.685 0.863 0.920 0.720 CB 1.466 26 residues pruned to eliminate duplicates Z: 27 28.284 1.919 0.590 0.816 0.923 0.615 CB 1.497 28 residues pruned to eliminate duplicates Z: 21 27.180 1.910 0.843 0.858 0.950 0.650 CB 1.337 21 residues pruned to eliminate duplicates Z: 18 24.084 1.946 0.586 0.768 0.941 0.765 CB 1.586 18 residues pruned to eliminate duplicates Z: 24 26.894 1.964 0.700 0.826 0.826 0.652 CB 1.533 24 residues pruned to eliminate duplicates Z: 26 27.698 1.907 0.707 0.801 0.920 0.560 CB 1.422 26 residues pruned to eliminate duplicates Z: 19 17.536 1.856 0.633 0.737 0.833 0.444 CB 1.323 19 residues pruned to eliminate duplicates Z: 24 28.731 1.929 0.865 0.838 0.957 0.565 CB 1.300 24 residues pruned to eliminate duplicates Z: 15 22.585 2.029 0.639 0.805 0.929 0.500 CB 1.497 15 residues pruned to eliminate duplicates Z: 27 38.136 2.120 0.911 0.733 0.885 0.808 CB 1.692 27 residues pruned to eliminate duplicates Z: 46 54.196 2.198 0.838 0.796 0.933 0.733 CB 1.653 46 residues pruned to eliminate duplicates Z: 104 64.367 2.051 0.820 0.800 0.932 0.631 CB 1.403 100 residues pruned to eliminate duplicates Z: 7 7.112 1.783 0.659 0.435 0.833 0.500 CA 1.260 7 residues pruned to eliminate duplicates Z: 46 56.542 2.230 0.942 0.780 0.956 0.756 CB 1.592 46 residues pruned to eliminate duplicates Z: 51 47.510 2.158 0.726 0.744 0.920 0.680 CB 1.576 51 residues pruned to eliminate duplicates Z: 50 48.584 2.152 0.864 0.726 0.898 0.694 CB 1.571 50 residues pruned to eliminate duplicates Z: 46 53.301 2.200 0.862 0.796 0.956 0.733 CB 1.567 46 residues pruned to eliminate duplicates Z: 47 52.912 2.188 0.882 0.771 0.957 0.696 CB 1.558 47 residues pruned to eliminate duplicates Z: 62 43.291 2.079 0.744 0.653 0.869 0.557 CB 1.525 62 residues pruned to eliminate duplicates Z: 75 56.045 2.084 0.725 0.767 0.932 0.662 CB 1.535 75 residues pruned to eliminate duplicates Z: 49 49.988 2.136 0.741 0.763 0.979 0.750 CB 1.569 49 residues pruned to eliminate duplicates Z: 47 56.165 2.161 0.982 0.784 0.978 0.761 CB 1.540 47 residues pruned to eliminate duplicates Z: 26 30.003 2.124 0.576 0.770 0.920 0.720 CB 1.534 26 residues pruned to eliminate duplicates Z: 49 59.409 2.167 0.998 0.809 0.958 0.771 CB 1.579 49 residues pruned to eliminate duplicates Z: 46 57.600 2.211 0.993 0.800 0.933 0.711 CB 1.605 46 residues pruned to eliminate duplicates Z: 47 54.772 2.193 0.905 0.787 0.957 0.783 CB 1.570 47 residues pruned to eliminate duplicates Z: 46 58.466 2.227 0.932 0.826 0.956 0.756 CB 1.599 46 residues pruned to eliminate duplicates Z: 47 54.411 2.189 0.955 0.768 0.913 0.696 CB 1.619 47 residues pruned to eliminate duplicates Z: 46 54.242 2.193 0.857 0.796 0.956 0.756 CB 1.604 46 residues pruned to eliminate duplicates Z: 48 48.306 2.126 0.920 0.744 0.936 0.596 CB 1.482 48 residues pruned to eliminate duplicates Z: 45 48.895 2.206 0.834 0.787 0.909 0.636 CB 1.557 45 residues pruned to eliminate duplicates Z: 29 38.292 2.125 0.831 0.797 0.964 0.857 CB 1.486 29 residues pruned to eliminate duplicates Z: 46 38.073 2.005 0.906 0.692 0.867 0.511 CB 1.438 46 residues pruned to eliminate duplicates Z: 51 55.415 2.116 0.963 0.796 0.960 0.720 CB 1.517 51 residues pruned to eliminate duplicates Z: 47 53.124 2.179 0.874 0.823 0.935 0.674 CB 1.550 47 residues pruned to eliminate duplicates Z: 49 56.398 2.167 1.014 0.815 0.938 0.708 CB 1.514 49 residues pruned to eliminate duplicates 109 residues left after pruning, divided into chains as follows: A: 109 CC for partial structure against native data = 43.28 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.534, Connect. = 0.687 for dens.mod. cycle 1 = 0.300, Contrast = 0.622, Connect. = 0.719 for dens.mod. cycle 2 = 0.300, Contrast = 0.740, Connect. = 0.747 for dens.mod. cycle 3 = 0.300, Contrast = 0.752, Connect. = 0.749 for dens.mod. cycle 4 = 0.300, Contrast = 0.764, Connect. = 0.750 for dens.mod. cycle 5 = 0.300, Contrast = 0.766, Connect. = 0.752 for dens.mod. cycle 6 = 0.300, Contrast = 0.769, Connect. = 0.753 for dens.mod. cycle 7 = 0.300, Contrast = 0.769, Connect. = 0.754 for dens.mod. cycle 8 = 0.300, Contrast = 0.769, Connect. = 0.755 for dens.mod. cycle 9 = 0.300, Contrast = 0.768, Connect. = 0.755 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 514 peaks > 0.5 sigma used to seed fragment search Space for about 190 unique residues taking solvent into account 114 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 19 51.082 2.289 1.284 0.908 0.944 0.500 CB 1.732 B: 21 26.929 2.102 1.048 0.837 0.850 0.300 CB 1.231 21 residues pruned to eliminate duplicates C: 23 38.972 2.047 0.825 0.904 1.000 0.864 CB 1.583 D: 22 35.695 2.068 0.690 0.933 1.000 0.952 CA 1.555 22 residues pruned to eliminate duplicates E: 19 52.343 2.345 1.049 0.934 1.000 0.667 CB 1.791 19 residues pruned to eliminate duplicates F: 23 22.608 1.970 0.550 0.923 0.909 0.727 CB 1.220 G: 21 51.453 2.284 1.159 0.927 1.000 0.450 CB 1.635 19 residues pruned to eliminate duplicates H: 21 52.872 2.163 1.311 0.935 1.000 0.600 CA 1.647 21 residues pruned to eliminate duplicates I: 22 39.786 2.171 0.948 0.883 0.952 0.857 CB 1.558 22 residues pruned to eliminate duplicates J: 22 38.168 2.078 0.756 0.918 1.000 0.905 CA 1.610 22 residues pruned to eliminate duplicates K: 21 21.101 1.934 0.331 0.923 0.950 0.800 CB 1.356 21 residues pruned to eliminate duplicates L: 17 36.096 2.199 0.767 0.922 1.000 0.875 CA 1.633 17 residues pruned to eliminate duplicates M: 21 30.945 1.941 0.844 0.841 0.950 0.800 CB 1.518 N: 21 50.464 2.215 1.218 0.899 0.950 0.600 CB 1.727 21 residues pruned to eliminate duplicates O: 22 33.564 2.125 0.737 0.871 0.952 0.667 CB 1.520 22 residues pruned to eliminate duplicates P: 23 23.719 2.139 0.264 0.840 0.909 0.773 CA 1.534 23 residues pruned to eliminate duplicates Q: 20 48.944 2.331 1.054 0.916 0.947 0.737 CB 1.749 20 residues pruned to eliminate duplicates R: 22 47.149 2.230 0.950 0.918 1.000 0.762 CA 1.669 22 residues pruned to eliminate duplicates S: 24 39.154 2.026 0.855 0.935 1.000 0.913 CB 1.514 23 residues pruned to eliminate duplicates T: 24 27.161 1.879 0.651 0.836 1.000 0.609 CB 1.366 20 residues pruned to eliminate duplicates U: 18 37.511 2.200 0.763 0.914 0.941 0.941 CB 1.763 18 residues pruned to eliminate duplicates V: 22 38.436 2.208 0.766 0.911 0.905 0.762 CB 1.685 22 residues pruned to eliminate duplicates W: 20 47.764 2.315 0.977 0.897 1.000 0.789 CB 1.713 20 residues pruned to eliminate duplicates X: 25 23.279 1.900 0.382 0.865 0.958 0.833 CB 1.384 23 residues pruned to eliminate duplicates Y: 27 25.947 1.859 0.538 0.863 0.962 0.808 CB 1.358 27 residues pruned to eliminate duplicates Z: 24 38.814 2.015 0.982 0.887 1.000 0.783 CB 1.461 24 residues pruned to eliminate duplicates Z: 20 21.526 1.875 0.286 0.913 1.000 0.895 CB 1.449 20 residues pruned to eliminate duplicates Z: 24 24.133 1.858 0.638 0.903 1.000 0.652 CB 1.179 25 residues pruned to eliminate duplicates Z: 26 23.630 1.872 0.497 0.872 0.960 0.720 CB 1.280 26 residues pruned to eliminate duplicates Z: 20 43.418 2.302 0.909 0.902 0.947 0.789 CB 1.707 20 residues pruned to eliminate duplicates Z: 24 36.712 2.005 0.799 0.914 1.000 0.739 CA 1.501 24 residues pruned to eliminate duplicates Z: 22 32.703 2.017 0.899 0.861 0.952 0.810 CA 1.437 22 residues pruned to eliminate duplicates Z: 27 25.409 1.880 0.624 0.863 0.962 0.731 CB 1.246 27 residues pruned to eliminate duplicates Z: 24 23.842 1.928 0.880 0.906 0.913 0.435 CB 1.069 24 residues pruned to eliminate duplicates Z: 21 41.842 2.291 0.727 0.898 1.000 0.750 CA 1.691 21 residues pruned to eliminate duplicates Z: 23 43.886 2.066 1.013 0.923 1.000 0.818 CA 1.581 23 residues pruned to eliminate duplicates Z: 26 24.776 1.820 0.692 0.878 0.920 0.720 CB 1.270 26 residues pruned to eliminate duplicates Z: 23 45.783 2.052 1.164 0.941 1.000 0.773 CB 1.526 24 residues pruned to eliminate duplicates Z: 23 38.658 2.006 0.952 0.904 0.955 0.773 CA 1.571 23 residues pruned to eliminate duplicates Z: 24 40.463 2.055 0.832 0.922 1.000 0.826 CA 1.576 24 residues pruned to eliminate duplicates Z: 25 28.197 1.897 0.617 0.818 1.000 0.583 CB 1.423 25 residues pruned to eliminate duplicates Z: 21 36.103 2.227 0.572 0.916 1.000 0.850 CA 1.629 21 residues pruned to eliminate duplicates Z: 24 23.986 1.917 0.884 0.892 1.000 0.261 CB 0.995 25 residues pruned to eliminate duplicates Z: 23 21.068 1.917 0.556 0.911 1.000 0.682 CB 1.067 23 residues pruned to eliminate duplicates Z: 22 37.349 2.203 0.791 0.901 0.952 0.762 CA 1.549 22 residues pruned to eliminate duplicates Z: 22 28.621 1.944 0.678 0.908 0.952 0.619 CB 1.428 24 residues pruned to eliminate duplicates Z: 34 23.182 1.869 0.735 0.721 0.848 0.515 CB 1.201 23 residues pruned to eliminate duplicates 7 1.898 1.202 0.389 0.342 1.000 0.667 CB 0.551 ? Z: 23 42.611 1.972 1.074 0.944 1.000 0.591 CA 1.539 23 residues pruned to eliminate duplicates Z: 22 21.366 1.862 0.515 0.855 0.952 0.667 CB 1.280 22 residues pruned to eliminate duplicates Z: 21 32.332 2.162 0.481 0.937 1.000 0.750 CA 1.572 21 residues pruned to eliminate duplicates Z: 24 26.971 1.873 0.583 0.889 1.000 0.826 CB 1.366 22 residues pruned to eliminate duplicates Z: 19 19.070 1.946 0.393 0.912 0.889 0.778 CB 1.321 19 residues pruned to eliminate duplicates Z: 26 25.254 1.869 0.539 0.850 0.880 0.400 CB 1.478 23 residues pruned to eliminate duplicates Z: 25 39.210 1.918 1.089 0.941 0.958 0.583 CB 1.446 25 residues pruned to eliminate duplicates Z: 18 17.627 1.805 0.131 0.938 1.000 0.941 CA 1.457 15 residues pruned to eliminate duplicates Z: 25 27.267 1.901 0.669 0.820 0.958 0.458 CB 1.386 28 residues pruned to eliminate duplicates Z: 23 31.155 2.024 0.470 0.921 1.000 0.909 CA 1.571 23 residues pruned to eliminate duplicates Z: 27 26.208 1.846 0.538 0.878 0.962 0.769 CB 1.366 27 residues pruned to eliminate duplicates Z: 23 41.982 2.039 0.921 0.936 1.000 1.000 CB 1.591 23 residues pruned to eliminate duplicates Z: 22 25.085 1.909 0.564 0.864 0.952 0.810 CB 1.411 22 residues pruned to eliminate duplicates Z: 28 24.721 1.827 0.550 0.843 0.926 0.778 CB 1.351 28 residues pruned to eliminate duplicates Z: 23 28.247 1.961 0.692 0.939 1.000 0.818 CB 1.261 23 residues pruned to eliminate duplicates Z: 22 29.415 1.979 0.630 0.946 1.000 0.810 CB 1.376 22 residues pruned to eliminate duplicates Z: 24 44.632 2.001 1.106 0.913 1.000 0.783 CA 1.562 24 residues pruned to eliminate duplicates Z: 25 26.625 1.840 0.729 0.893 0.917 0.583 CB 1.337 25 residues pruned to eliminate duplicates Z: 20 27.047 2.025 0.699 0.935 1.000 0.579 CB 1.257 20 residues pruned to eliminate duplicates Z: 35 34.328 2.124 0.760 0.645 0.941 0.618 CB 1.462 30 residues pruned to eliminate duplicates Z: 27 26.207 1.875 0.482 0.850 0.962 0.615 CB 1.424 27 residues pruned to eliminate duplicates Z: 26 29.658 1.885 0.753 0.830 0.960 0.720 CB 1.407 24 residues pruned to eliminate duplicates Z: 19 21.612 1.981 0.675 0.916 0.889 0.444 CB 1.220 19 residues pruned to eliminate duplicates Z: 26 26.602 1.861 0.655 0.854 0.960 0.680 CB 1.329 26 residues pruned to eliminate duplicates Z: 23 30.946 2.012 0.742 0.896 1.000 0.864 CB 1.348 23 residues pruned to eliminate duplicates Z: 25 30.246 1.924 0.798 0.942 0.958 0.625 CB 1.291 25 residues pruned to eliminate duplicates Z: 24 29.499 1.984 0.547 0.910 1.000 0.870 CA 1.421 24 residues pruned to eliminate duplicates Z: 14 17.153 1.732 0.841 0.833 0.923 0.615 CB 1.213 14 residues pruned to eliminate duplicates Z: 22 36.719 2.062 0.716 0.916 1.000 0.905 CA 1.599 22 residues pruned to eliminate duplicates Z: 17 15.590 1.984 0.743 0.882 0.812 0.625 CB 1.003 17 residues pruned to eliminate duplicates Z: 25 35.556 2.046 0.812 0.843 0.958 0.792 CA 1.521 25 residues pruned to eliminate duplicates Z: 17 21.762 2.009 0.690 0.924 1.000 0.500 CB 1.125 17 residues pruned to eliminate duplicates Z: 20 19.964 1.824 0.184 0.915 1.000 0.895 CB 1.498 20 residues pruned to eliminate duplicates Z: 21 29.073 1.995 0.880 0.915 0.950 0.550 CB 1.289 21 residues pruned to eliminate duplicates Z: 21 53.445 2.267 1.226 0.924 1.000 0.850 CA 1.663 21 residues pruned to eliminate duplicates Z: 12 6.414 1.949 0.705 0.572 0.727 0.273 CB 0.746 12 residues pruned to eliminate duplicates Z: 19 18.832 1.820 0.590 0.709 0.889 0.778 CB 1.428 19 residues pruned to eliminate duplicates Z: 20 41.327 2.121 1.111 0.935 1.000 0.526 CB 1.475 20 residues pruned to eliminate duplicates Z: 28 23.149 1.849 0.552 0.837 0.889 0.630 CB 1.307 28 residues pruned to eliminate duplicates Z: 22 27.014 1.962 0.720 0.945 0.952 0.476 CB 1.269 22 residues pruned to eliminate duplicates Z: 29 23.283 1.821 0.540 0.846 0.964 0.714 CB 1.209 29 residues pruned to eliminate duplicates Z: 13 2.780 1.487 0.514 0.249 0.583 0.333 N 0.816 13 residues pruned to eliminate duplicates Z: 8 2.981 1.597 0.248 0.214 0.857 0.286 CB 0.924 8 residues pruned to eliminate duplicates Z: 6 2.733 1.419 0.234 0.712 0.800 0.800 N 0.720 Z: 8 5.520 1.625 0.557 0.543 1.000 0.429 CB 0.791 Z: 24 25.189 1.866 0.628 0.843 0.957 0.522 CB 1.346 24 residues pruned to eliminate duplicates Z: 6 4.714 1.631 0.363 0.393 0.800 0.200 N 1.327 Using tripeptides from previous cycle as seeds Z: 27 22.214 1.844 0.445 0.906 1.000 0.731 CB 1.163 27 residues pruned to eliminate duplicates Z: 22 20.929 1.920 0.273 0.877 0.952 0.857 CB 1.425 22 residues pruned to eliminate duplicates Z: 25 25.442 1.903 0.508 0.842 0.958 0.750 CB 1.407 25 residues pruned to eliminate duplicates Z: 17 18.166 1.744 0.770 0.671 1.000 0.562 CB 1.257 17 residues pruned to eliminate duplicates Z: 23 23.770 1.902 0.378 0.913 0.955 0.773 CB 1.434 23 residues pruned to eliminate duplicates Z: 53 35.384 1.925 0.422 0.777 0.942 0.769 CB 1.490 58 residues pruned to eliminate duplicates Z: 22 26.747 1.989 0.472 0.930 1.000 0.905 CB 1.395 22 residues pruned to eliminate duplicates Z: 30 23.651 1.859 0.534 0.797 0.931 0.724 CB 1.275 30 residues pruned to eliminate duplicates Z: 28 28.259 1.956 0.547 0.870 0.963 0.704 CB 1.362 28 residues pruned to eliminate duplicates Z: 28 25.207 1.951 0.636 0.811 0.889 0.667 CB 1.304 28 residues pruned to eliminate duplicates Z: 30 22.705 1.955 0.485 0.747 0.862 0.621 CB 1.352 30 residues pruned to eliminate duplicates Z: 21 26.155 1.982 0.598 0.926 1.000 0.500 CB 1.295 21 residues pruned to eliminate duplicates Z: 28 25.238 1.975 0.575 0.794 0.926 0.593 CB 1.303 28 residues pruned to eliminate duplicates Z: 31 27.004 1.943 0.528 0.770 0.967 0.467 CB 1.353 31 residues pruned to eliminate duplicates Z: 31 28.619 1.963 0.645 0.739 0.967 0.567 CB 1.351 31 residues pruned to eliminate duplicates Z: 26 27.263 2.007 0.730 0.780 0.920 0.680 CB 1.333 26 residues pruned to eliminate duplicates Z: 30 28.579 1.986 0.616 0.750 0.931 0.552 CB 1.421 30 residues pruned to eliminate duplicates Z: 35 29.568 1.965 0.614 0.753 0.912 0.500 CB 1.399 35 residues pruned to eliminate duplicates Z: 30 28.626 1.955 0.548 0.810 0.966 0.414 CB 1.389 30 residues pruned to eliminate duplicates Z: 31 29.188 1.990 0.557 0.804 0.967 0.667 CB 1.365 31 residues pruned to eliminate duplicates Z: 40 27.615 1.934 0.590 0.718 0.923 0.410 CB 1.279 40 residues pruned to eliminate duplicates Z: 32 27.829 1.963 0.740 0.718 0.903 0.484 CB 1.330 32 residues pruned to eliminate duplicates Z: 27 31.037 2.050 0.839 0.813 0.885 0.538 CB 1.389 27 residues pruned to eliminate duplicates Z: 31 25.076 1.913 0.616 0.751 0.933 0.400 CB 1.267 31 residues pruned to eliminate duplicates Z: 54 37.065 1.905 0.664 0.769 0.943 0.604 CB 1.341 56 residues pruned to eliminate duplicates Z: 23 23.868 1.927 0.494 0.885 0.909 0.636 CB 1.404 23 residues pruned to eliminate duplicates Z: 25 23.615 1.853 0.643 0.792 0.875 0.625 CB 1.401 25 residues pruned to eliminate duplicates Z: 20 18.221 1.845 0.412 0.809 1.000 0.579 CB 1.227 20 residues pruned to eliminate duplicates Z: 40 24.698 1.901 0.702 0.742 0.846 0.308 CB 1.163 40 residues pruned to eliminate duplicates Z: 28 20.840 1.832 0.561 0.707 0.889 0.407 CB 1.307 28 residues pruned to eliminate duplicates Z: 22 23.933 1.900 0.656 0.857 0.952 0.619 CB 1.285 22 residues pruned to eliminate duplicates Z: 24 25.658 1.901 0.690 0.851 0.957 0.522 CB 1.289 24 residues pruned to eliminate duplicates Z: 28 24.461 1.847 0.752 0.721 0.963 0.593 CB 1.237 28 residues pruned to eliminate duplicates Z: 16 14.520 1.721 0.673 0.627 0.933 0.267 CB 1.237 16 residues pruned to eliminate duplicates Z: 53 38.982 1.948 0.653 0.818 0.942 0.519 CB 1.352 53 residues pruned to eliminate duplicates Z: 23 23.704 1.863 0.683 0.899 0.955 0.773 CB 1.207 23 residues pruned to eliminate duplicates Z: 52 35.275 1.924 0.741 0.770 0.941 0.569 CB 1.233 52 residues pruned to eliminate duplicates Z: 19 11.914 1.849 0.357 0.617 0.778 0.500 CB 1.289 19 residues pruned to eliminate duplicates Z: 25 24.595 1.854 0.593 0.788 0.917 0.542 CB 1.439 25 residues pruned to eliminate duplicates Z: 14 16.560 1.898 0.576 0.717 0.923 0.769 CB 1.367 14 residues pruned to eliminate duplicates Z: 23 27.767 1.905 0.742 0.768 1.000 0.455 CB 1.407 23 residues pruned to eliminate duplicates Z: 25 22.899 1.901 0.672 0.794 0.917 0.375 CB 1.240 25 residues pruned to eliminate duplicates Z: 25 23.799 1.857 0.606 0.821 0.917 0.458 CB 1.345 25 residues pruned to eliminate duplicates Z: 20 28.876 1.943 0.728 0.892 1.000 0.474 CB 1.417 20 residues pruned to eliminate duplicates Z: 28 20.574 1.846 0.408 0.787 0.889 0.556 CB 1.331 28 residues pruned to eliminate duplicates Z: 26 23.428 1.872 0.494 0.757 0.920 0.640 CB 1.448 26 residues pruned to eliminate duplicates Z: 29 18.756 1.776 0.435 0.724 0.964 0.429 CB 1.178 29 residues pruned to eliminate duplicates Z: 24 21.239 1.867 0.483 0.799 0.913 0.565 CB 1.349 24 residues pruned to eliminate duplicates Z: 29 25.220 1.875 0.674 0.785 0.893 0.679 CB 1.323 29 residues pruned to eliminate duplicates Z: 30 21.401 1.845 0.569 0.748 0.862 0.448 CB 1.276 30 residues pruned to eliminate duplicates Z: 32 22.825 1.901 0.405 0.722 0.903 0.677 CB 1.390 32 residues pruned to eliminate duplicates Z: 20 28.335 2.087 0.495 0.828 1.000 0.895 CA 1.569 20 residues pruned to eliminate duplicates Z: 41 36.626 2.047 0.605 0.769 0.925 0.625 CB 1.501 41 residues pruned to eliminate duplicates Z: 49 45.098 2.143 0.654 0.730 0.938 0.688 CA 1.592 46 residues pruned to eliminate duplicates Z: 22 37.507 2.131 0.741 0.908 1.000 0.762 CA 1.566 22 residues pruned to eliminate duplicates Z: 76 55.686 2.057 0.664 0.783 0.960 0.693 CB 1.525 76 residues pruned to eliminate duplicates Z: 73 51.744 2.048 0.634 0.780 0.917 0.681 CB 1.553 73 residues pruned to eliminate duplicates Z: 81 41.698 1.952 0.645 0.747 0.875 0.637 CB 1.330 81 residues pruned to eliminate duplicates Z: 22 43.572 2.298 0.861 0.861 0.952 0.905 CA 1.715 22 residues pruned to eliminate duplicates Z: 46 60.442 2.187 0.980 0.796 0.978 0.756 CB 1.642 46 residues pruned to eliminate duplicates Z: 37 27.778 2.038 0.636 0.553 0.889 0.639 CA 1.484 37 residues pruned to eliminate duplicates Z: 78 45.150 2.004 0.615 0.761 0.896 0.623 CB 1.407 78 residues pruned to eliminate duplicates Z: 46 50.489 2.169 0.776 0.798 0.956 0.822 CA 1.575 46 residues pruned to eliminate duplicates Z: 22 37.655 2.222 0.866 0.822 0.952 0.762 CA 1.575 22 residues pruned to eliminate duplicates Z: 49 53.376 2.152 0.800 0.806 0.958 0.688 CB 1.590 49 residues pruned to eliminate duplicates Z: 46 42.397 2.026 0.825 0.699 0.889 0.600 CB 1.603 46 residues pruned to eliminate duplicates Z: 24 31.276 2.181 0.734 0.785 0.913 0.652 CA 1.470 24 residues pruned to eliminate duplicates Z: 44 59.099 2.227 0.924 0.828 0.953 0.791 CB 1.661 44 residues pruned to eliminate duplicates Z: 75 50.919 1.993 0.801 0.704 0.919 0.608 CB 1.490 75 residues pruned to eliminate duplicates Z: 49 58.477 2.150 0.919 0.795 0.958 0.708 CB 1.648 49 residues pruned to eliminate duplicates Z: 42 28.429 2.020 0.752 0.659 0.756 0.488 CB 1.432 42 residues pruned to eliminate duplicates Z: 50 50.019 2.155 0.807 0.729 0.939 0.653 CB 1.590 50 residues pruned to eliminate duplicates Z: 46 53.765 2.163 0.991 0.766 0.956 0.689 CB 1.538 46 residues pruned to eliminate duplicates Z: 48 50.262 2.134 0.914 0.745 0.915 0.745 CB 1.575 48 residues pruned to eliminate duplicates Z: 30 28.433 2.027 0.698 0.725 0.897 0.759 CB 1.397 30 residues pruned to eliminate duplicates Z: 33 30.924 2.039 0.693 0.694 0.875 0.656 CA 1.516 33 residues pruned to eliminate duplicates Z: 52 48.409 2.093 0.875 0.706 0.902 0.706 CB 1.588 52 residues pruned to eliminate duplicates Z: 47 54.328 2.172 0.973 0.768 0.935 0.783 CB 1.576 47 residues pruned to eliminate duplicates Z: 41 52.862 2.183 0.879 0.778 0.950 0.750 CB 1.678 41 residues pruned to eliminate duplicates Z: 41 34.158 2.091 0.911 0.622 0.850 0.550 CB 1.417 41 residues pruned to eliminate duplicates Z: 37 32.884 2.113 0.863 0.700 0.833 0.583 CB 1.392 37 residues pruned to eliminate duplicates Z: 38 27.534 2.022 0.768 0.616 0.838 0.486 CB 1.355 38 residues pruned to eliminate duplicates Z: 67 54.088 2.072 0.914 0.746 0.909 0.652 CB 1.482 67 residues pruned to eliminate duplicates Z: 29 36.747 2.080 0.908 0.773 0.964 0.750 CB 1.425 29 residues pruned to eliminate duplicates Z: 50 58.221 2.143 1.049 0.792 0.959 0.694 CB 1.528 49 residues pruned to eliminate duplicates Z: 25 40.726 1.984 0.916 0.910 1.000 0.792 CB 1.551 25 residues pruned to eliminate duplicates Z: 49 56.894 2.167 0.992 0.774 0.938 0.667 CB 1.593 49 residues pruned to eliminate duplicates Z: 80 52.093 1.973 0.887 0.768 0.911 0.646 CB 1.363 80 residues pruned to eliminate duplicates Z: 64 44.574 2.005 0.773 0.736 0.905 0.714 CB 1.413 64 residues pruned to eliminate duplicates Z: 52 51.600 2.107 0.932 0.729 0.941 0.667 CB 1.534 52 residues pruned to eliminate duplicates Z: 49 62.044 2.145 1.011 0.804 1.000 0.688 CB 1.592 49 residues pruned to eliminate duplicates Z: 72 54.036 2.036 0.818 0.727 0.958 0.718 CB 1.474 72 residues pruned to eliminate duplicates Z: 103 53.372 1.976 0.869 0.717 0.902 0.578 CB 1.304 103 residues pruned to eliminate duplicates Z: 30 39.499 2.074 1.011 0.788 0.966 0.759 CB 1.414 32 residues pruned to eliminate duplicates Z: 25 45.159 1.997 1.048 0.924 1.000 0.917 CB 1.583 23 residues pruned to eliminate duplicates Z: 24 35.550 1.990 0.828 0.909 0.957 0.696 CB 1.511 24 residues pruned to eliminate duplicates Z: 53 57.441 2.102 1.184 0.747 0.923 0.654 CB 1.507 53 residues pruned to eliminate duplicates Z: 6 2.061 1.067 1.018 0.505 0.600 0.400 CB 0.710 6 residues pruned to eliminate duplicates Z: 68 54.299 2.015 1.052 0.750 0.910 0.612 CB 1.410 68 residues pruned to eliminate duplicates 110 residues left after pruning, divided into chains as follows: A: 110 CC for partial structure against native data = 39.19 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.505, Connect. = 0.685 for dens.mod. cycle 1 = 0.300, Contrast = 0.591, Connect. = 0.715 for dens.mod. cycle 2 = 0.300, Contrast = 0.715, Connect. = 0.746 for dens.mod. cycle 3 = 0.300, Contrast = 0.732, Connect. = 0.748 for dens.mod. cycle 4 = 0.300, Contrast = 0.746, Connect. = 0.749 for dens.mod. cycle 5 = 0.300, Contrast = 0.752, Connect. = 0.751 for dens.mod. cycle 6 = 0.300, Contrast = 0.757, Connect. = 0.752 for dens.mod. cycle 7 = 0.300, Contrast = 0.758, Connect. = 0.754 for dens.mod. cycle 8 = 0.300, Contrast = 0.760, Connect. = 0.755 for dens.mod. cycle 9 = 0.300, Contrast = 0.760, 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 116 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 20 36.543 2.186 1.124 0.876 0.895 0.684 CB 1.467 B: 20 44.599 2.311 1.203 0.897 0.895 0.632 CB 1.607 20 residues pruned to eliminate duplicates C: 21 42.253 2.236 1.033 0.894 0.950 0.600 CB 1.569 21 residues pruned to eliminate duplicates D: 18 36.392 2.160 0.943 0.877 0.941 0.765 CB 1.623 E: 24 23.199 1.964 0.431 0.897 0.957 0.783 CB 1.288 F: 21 49.813 2.282 1.023 0.944 1.000 0.900 CB 1.671 20 residues pruned to eliminate duplicates G: 19 18.564 1.972 0.571 0.892 0.833 0.556 CB 1.218 18 residues pruned to eliminate duplicates H: 23 32.298 2.011 0.611 0.923 1.000 0.864 CA 1.494 18 residues pruned to eliminate duplicates I: 21 39.000 2.216 1.140 0.860 0.900 0.850 CB 1.502 21 residues pruned to eliminate duplicates J: 23 30.240 1.911 0.695 0.894 1.000 0.773 CA 1.428 23 residues pruned to eliminate duplicates K: 20 18.012 1.861 0.220 0.895 0.947 0.895 CB 1.377 19 residues pruned to eliminate duplicates L: 21 47.615 2.239 0.988 0.938 1.000 0.900 CB 1.663 21 residues pruned to eliminate duplicates M: 23 25.510 1.865 0.681 0.854 0.955 0.636 CB 1.342 N: 21 35.078 2.191 0.595 0.933 1.000 0.900 CB 1.567 21 residues pruned to eliminate duplicates O: 20 30.116 2.083 0.702 0.929 0.895 0.737 CA 1.525 20 residues pruned to eliminate duplicates P: 22 41.538 2.155 0.918 0.915 1.000 0.762 CB 1.550 22 residues pruned to eliminate duplicates Q: 21 32.173 2.229 0.438 0.912 1.000 0.900 CB 1.590 21 residues pruned to eliminate duplicates R: 21 31.096 2.077 0.551 0.885 1.000 0.600 CA 1.559 21 residues pruned to eliminate duplicates S: 21 47.124 2.246 1.069 0.921 1.000 0.600 CB 1.595 21 residues pruned to eliminate duplicates T: 22 28.747 2.053 0.522 0.921 0.952 0.857 CB 1.484 25 residues pruned to eliminate duplicates U: 21 23.802 1.945 0.467 0.893 0.950 0.900 CB 1.409 20 residues pruned to eliminate duplicates V: 21 42.818 2.222 1.033 0.884 0.950 0.650 CB 1.612 21 residues pruned to eliminate duplicates W: 22 32.047 1.979 0.748 0.898 0.952 0.857 CB 1.518 24 residues pruned to eliminate duplicates X: 23 30.940 1.945 0.656 0.884 1.000 0.818 CA 1.481 24 residues pruned to eliminate duplicates Y: 25 27.862 1.985 0.778 0.910 0.917 0.542 CB 1.247 22 residues pruned to eliminate duplicates Z: 22 29.251 2.068 0.500 0.905 1.000 0.810 CA 1.465 22 residues pruned to eliminate duplicates Z: 22 36.811 2.038 0.852 0.903 1.000 0.762 CB 1.517 22 residues pruned to eliminate duplicates Z: 25 30.065 1.917 0.941 0.831 0.917 0.583 CB 1.352 25 residues pruned to eliminate duplicates Z: 25 33.286 1.935 0.798 0.913 1.000 0.833 CB 1.382 25 residues pruned to eliminate duplicates Z: 18 20.138 1.843 0.634 0.818 0.941 0.529 CB 1.308 14 residues pruned to eliminate duplicates Z: 20 34.192 2.114 0.974 0.882 0.895 0.632 CB 1.520 20 residues pruned to eliminate duplicates Z: 25 28.770 1.909 0.509 0.884 1.000 0.750 CB 1.473 25 residues pruned to eliminate duplicates Z: 26 26.456 1.867 0.699 0.829 0.920 0.680 CB 1.364 24 residues pruned to eliminate duplicates Z: 24 33.822 1.981 0.958 0.919 0.957 0.783 CB 1.339 24 residues pruned to eliminate duplicates Z: 29 24.219 1.850 0.624 0.847 0.893 0.714 CB 1.267 29 residues pruned to eliminate duplicates Z: 21 28.392 1.925 0.855 0.811 1.000 0.650 CA 1.356 21 residues pruned to eliminate duplicates Z: 24 29.448 1.990 0.824 0.810 0.913 0.783 CB 1.415 24 residues pruned to eliminate duplicates Z: 24 31.764 2.006 0.749 0.890 0.957 0.783 CB 1.420 22 residues pruned to eliminate duplicates Z: 21 43.913 2.267 0.850 0.924 1.000 0.850 CA 1.643 21 residues pruned to eliminate duplicates Z: 23 42.120 2.000 0.998 0.922 1.000 0.818 CB 1.580 25 residues pruned to eliminate duplicates Z: 24 30.867 2.037 0.491 0.924 1.000 0.739 CB 1.489 25 residues pruned to eliminate duplicates Z: 33 26.742 1.936 0.613 0.786 0.938 0.625 CB 1.256 26 residues pruned to eliminate duplicates Z: 21 20.966 2.011 0.550 0.760 0.900 0.700 CB 1.327 20 residues pruned to eliminate duplicates Z: 20 22.051 1.965 0.208 0.926 1.000 0.947 CA 1.494 20 residues pruned to eliminate duplicates Z: 28 25.831 1.848 0.465 0.896 0.963 0.852 CB 1.365 29 residues pruned to eliminate duplicates Z: 23 39.606 2.046 0.914 0.920 0.955 0.864 CA 1.591 23 residues pruned to eliminate duplicates Z: 21 36.439 2.066 0.860 0.939 1.000 1.000 CA 1.474 21 residues pruned to eliminate duplicates Z: 24 31.195 1.995 0.680 0.921 0.957 0.652 CB 1.428 24 residues pruned to eliminate duplicates Z: 26 26.190 1.868 0.569 0.860 0.960 0.760 CB 1.369 26 residues pruned to eliminate duplicates Z: 18 23.031 1.910 0.674 0.856 0.941 0.941 CB 1.368 18 residues pruned to eliminate duplicates Z: 27 25.212 1.861 0.744 0.843 0.846 0.615 CB 1.341 27 residues pruned to eliminate duplicates Z: 17 18.838 1.962 0.118 0.921 1.000 0.875 CA 1.511 17 residues pruned to eliminate duplicates Z: 25 23.477 1.859 0.700 0.806 0.917 0.625 CB 1.266 25 residues pruned to eliminate duplicates Z: 18 31.267 2.184 1.157 0.900 0.941 0.294 CB 1.222 18 residues pruned to eliminate duplicates Z: 16 24.418 1.798 0.801 0.874 0.933 0.667 CA 1.518 16 residues pruned to eliminate duplicates Z: 45 43.403 2.171 0.630 0.763 0.886 0.841 CA 1.652 42 residues pruned to eliminate duplicates Z: 26 28.932 1.964 0.629 0.918 0.960 0.720 CB 1.328 26 residues pruned to eliminate duplicates Z: 20 19.377 1.871 0.479 0.886 0.842 0.684 CB 1.377 20 residues pruned to eliminate duplicates Z: 23 19.184 1.788 0.415 0.856 0.955 0.818 CB 1.249 23 residues pruned to eliminate duplicates Z: 21 21.263 1.952 0.222 0.923 0.950 0.900 CA 1.475 21 residues pruned to eliminate duplicates Z: 21 19.455 1.959 0.521 0.643 0.850 0.700 CB 1.502 21 residues pruned to eliminate duplicates Z: 16 35.123 2.293 0.613 0.944 1.000 1.000 CB 1.697 16 residues pruned to eliminate duplicates Z: 22 19.485 1.835 0.316 0.894 0.952 0.857 CB 1.326 22 residues pruned to eliminate duplicates Z: 28 28.167 1.894 0.760 0.860 0.926 0.667 CB 1.291 28 residues pruned to eliminate duplicates Z: 23 26.743 1.985 0.402 0.922 1.000 0.909 CB 1.441 23 residues pruned to eliminate duplicates Z: 22 21.723 1.901 0.170 0.942 1.000 1.000 CA 1.479 22 residues pruned to eliminate duplicates Z: 28 44.481 2.181 1.107 0.727 1.000 0.481 CB 1.518 28 residues pruned to eliminate duplicates Z: 22 23.230 1.828 0.668 0.853 0.905 0.619 CB 1.358 22 residues pruned to eliminate duplicates Z: 22 34.671 2.200 0.570 0.915 1.000 0.857 CA 1.548 22 residues pruned to eliminate duplicates Z: 25 28.346 1.976 0.895 0.925 0.875 0.292 CB 1.239 25 residues pruned to eliminate duplicates Z: 25 21.736 1.778 0.421 0.822 1.000 0.833 CB 1.329 25 residues pruned to eliminate duplicates Z: 24 41.785 2.008 1.092 0.940 1.000 0.913 CB 1.441 22 residues pruned to eliminate duplicates Z: 31 35.542 2.173 1.085 0.694 0.867 0.633 CB 1.384 31 residues pruned to eliminate duplicates Z: 23 36.291 2.123 1.278 0.738 0.909 0.364 CB 1.421 23 residues pruned to eliminate duplicates Z: 27 24.784 1.810 0.497 0.827 0.962 0.808 CB 1.405 27 residues pruned to eliminate duplicates Z: 23 27.470 1.904 0.584 0.923 1.000 0.636 CB 1.364 23 residues pruned to eliminate duplicates Z: 18 17.490 1.782 0.601 0.798 0.941 0.765 CB 1.217 18 residues pruned to eliminate duplicates Z: 25 24.217 1.820 0.484 0.862 1.000 0.750 CB 1.345 25 residues pruned to eliminate duplicates Z: 18 35.783 2.110 1.036 0.883 0.941 0.706 CB 1.552 18 residues pruned to eliminate duplicates Z: 21 19.673 1.867 0.194 0.896 1.000 0.800 CA 1.414 21 residues pruned to eliminate duplicates Z: 25 23.940 1.836 0.805 0.864 0.875 0.667 CB 1.236 25 residues pruned to eliminate duplicates Z: 23 30.223 1.978 0.660 0.875 1.000 0.727 CA 1.427 23 residues pruned to eliminate duplicates Z: 20 29.857 2.023 1.024 0.859 0.947 0.316 CB 1.300 20 residues pruned to eliminate duplicates Z: 6 4.326 1.407 0.205 0.639 1.000 0.600 N 1.001 Z: 29 23.363 1.775 0.676 0.826 0.893 0.536 CB 1.253 31 residues pruned to eliminate duplicates Z: 10 4.437 1.609 0.583 0.259 0.778 0.444 CB 0.984 10 residues pruned to eliminate duplicates Z: 22 37.339 2.202 0.907 0.913 0.952 0.857 CB 1.442 22 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 21 18.148 1.926 0.236 0.908 0.900 0.850 CB 1.345 21 residues pruned to eliminate duplicates Z: 25 21.134 1.827 0.305 0.820 1.000 0.667 CB 1.371 25 residues pruned to eliminate duplicates Z: 34 27.386 1.955 0.286 0.791 0.970 0.727 CB 1.514 34 residues pruned to eliminate duplicates Z: 33 28.664 1.991 0.610 0.737 0.938 0.750 CB 1.363 33 residues pruned to eliminate duplicates Z: 30 33.022 2.017 0.555 0.787 1.000 0.793 CB 1.520 30 residues pruned to eliminate duplicates Z: 54 36.133 1.993 0.509 0.768 0.906 0.679 CB 1.437 54 residues pruned to eliminate duplicates Z: 33 32.323 1.965 0.644 0.756 0.938 0.656 CB 1.502 33 residues pruned to eliminate duplicates Z: 55 42.491 1.992 0.614 0.774 0.981 0.759 CB 1.438 55 residues pruned to eliminate duplicates Z: 56 39.786 1.979 0.522 0.780 0.945 0.673 CB 1.472 56 residues pruned to eliminate duplicates Z: 31 34.950 2.008 0.813 0.803 0.967 0.833 CB 1.391 33 residues pruned to eliminate duplicates Z: 23 29.157 2.007 0.719 0.944 0.909 0.545 CB 1.372 23 residues pruned to eliminate duplicates Z: 29 35.655 2.071 0.722 0.786 1.000 0.643 CB 1.470 29 residues pruned to eliminate duplicates Z: 56 40.768 1.977 0.632 0.786 0.945 0.655 CB 1.401 54 residues pruned to eliminate duplicates Z: 20 31.542 1.982 0.800 0.923 1.000 0.737 CB 1.426 20 residues pruned to eliminate duplicates Z: 55 37.026 1.961 0.555 0.771 0.926 0.574 CB 1.404 55 residues pruned to eliminate duplicates Z: 49 36.576 1.955 0.664 0.767 0.958 0.646 CB 1.336 49 residues pruned to eliminate duplicates Z: 33 32.752 1.931 0.873 0.749 0.969 0.438 CB 1.323 33 residues pruned to eliminate duplicates Z: 52 37.585 1.926 0.610 0.819 0.961 0.588 CB 1.339 52 residues pruned to eliminate duplicates Z: 31 31.574 2.022 0.686 0.813 0.900 0.600 CB 1.430 31 residues pruned to eliminate duplicates Z: 11 17.769 1.959 0.572 0.847 1.000 0.700 CB 1.354 11 residues pruned to eliminate duplicates Z: 53 37.873 1.973 0.634 0.760 0.923 0.615 CB 1.401 53 residues pruned to eliminate duplicates Z: 32 32.680 1.986 0.828 0.795 0.935 0.484 CB 1.334 32 residues pruned to eliminate duplicates Z: 27 33.266 2.042 0.804 0.846 0.962 0.615 CB 1.369 27 residues pruned to eliminate duplicates Z: 25 20.639 2.021 0.542 0.682 0.833 0.417 CB 1.372 25 residues pruned to eliminate duplicates Z: 31 33.568 2.012 0.858 0.770 0.933 0.467 CB 1.383 31 residues pruned to eliminate duplicates Z: 32 35.664 2.042 0.756 0.785 0.968 0.677 CB 1.437 32 residues pruned to eliminate duplicates Z: 33 30.984 1.972 0.774 0.756 1.000 0.406 CB 1.247 33 residues pruned to eliminate duplicates Z: 54 46.685 2.002 0.814 0.775 0.962 0.642 CB 1.439 54 residues pruned to eliminate duplicates Z: 51 39.230 1.993 0.670 0.717 0.920 0.580 CB 1.488 51 residues pruned to eliminate duplicates Z: 47 32.859 1.936 0.598 0.745 0.935 0.674 CB 1.346 47 residues pruned to eliminate duplicates Z: 38 29.591 1.899 0.938 0.673 0.892 0.459 CB 1.263 38 residues pruned to eliminate duplicates Z: 51 41.382 1.958 0.737 0.760 0.960 0.580 CB 1.422 51 residues pruned to eliminate duplicates Z: 25 22.422 1.903 0.749 0.578 0.917 0.750 CB 1.391 25 residues pruned to eliminate duplicates Z: 51 40.673 1.981 0.647 0.834 0.960 0.640 CB 1.376 51 residues pruned to eliminate duplicates Z: 25 25.547 1.941 0.543 0.761 0.958 0.667 CB 1.441 25 residues pruned to eliminate duplicates Z: 26 20.923 1.836 0.529 0.789 0.920 0.680 CB 1.257 26 residues pruned to eliminate duplicates Z: 41 29.909 1.957 0.396 0.712 0.975 0.775 CA 1.465 40 residues pruned to eliminate duplicates Z: 23 23.621 1.811 0.514 0.861 0.955 0.773 CB 1.414 23 residues pruned to eliminate duplicates Z: 54 40.663 1.957 0.673 0.822 0.943 0.585 CB 1.367 54 residues pruned to eliminate duplicates Z: 22 32.762 1.994 0.843 0.869 1.000 0.667 CB 1.420 22 residues pruned to eliminate duplicates Z: 74 53.098 2.059 0.705 0.743 0.945 0.685 CB 1.507 74 residues pruned to eliminate duplicates Z: 56 42.363 1.994 0.692 0.800 0.909 0.582 CB 1.433 56 residues pruned to eliminate duplicates Z: 43 34.705 1.947 0.721 0.754 0.929 0.690 CB 1.373 43 residues pruned to eliminate duplicates Z: 56 34.522 1.948 0.685 0.793 0.836 0.509 CB 1.311 56 residues pruned to eliminate duplicates Z: 29 25.186 1.896 0.591 0.736 0.929 0.571 CB 1.375 29 residues pruned to eliminate duplicates Z: 22 24.450 1.868 0.865 0.859 0.952 0.381 CB 1.184 22 residues pruned to eliminate duplicates Z: 17 17.502 1.879 0.799 0.754 0.812 0.562 CB 1.271 17 residues pruned to eliminate duplicates Z: 51 33.860 1.949 0.749 0.834 0.880 0.480 CB 1.196 51 residues pruned to eliminate duplicates Z: 22 22.375 1.912 0.727 0.817 0.905 0.286 CB 1.240 22 residues pruned to eliminate duplicates Z: 53 41.124 1.992 0.838 0.827 0.923 0.519 CB 1.272 53 residues pruned to eliminate duplicates Z: 21 20.285 1.909 0.623 0.670 0.950 0.400 CB 1.318 21 residues pruned to eliminate duplicates Z: 20 18.318 1.901 0.598 0.819 0.895 0.579 CB 1.172 20 residues pruned to eliminate duplicates Z: 53 33.713 1.885 0.654 0.747 0.942 0.558 CB 1.277 53 residues pruned to eliminate duplicates Z: 30 25.760 1.846 0.793 0.761 0.931 0.586 CB 1.231 30 residues pruned to eliminate duplicates Z: 75 45.251 2.014 0.668 0.743 0.878 0.703 CB 1.434 75 residues pruned to eliminate duplicates Z: 105 55.134 2.021 0.725 0.746 0.923 0.567 CB 1.348 105 residues pruned to eliminate duplicates Z: 23 17.904 1.831 0.741 0.668 0.864 0.545 CB 1.187 23 residues pruned to eliminate duplicates Z: 103 53.879 2.003 0.728 0.745 0.902 0.676 CB 1.373 103 residues pruned to eliminate duplicates Z: 94 54.500 2.027 0.719 0.736 0.925 0.624 CB 1.419 94 residues pruned to eliminate duplicates Z: 75 48.749 2.024 0.702 0.725 0.919 0.689 CB 1.462 75 residues pruned to eliminate duplicates Z: 74 53.337 2.054 0.815 0.761 0.904 0.726 CB 1.469 74 residues pruned to eliminate duplicates Z: 77 60.728 2.062 0.874 0.793 0.961 0.724 CB 1.452 75 residues pruned to eliminate duplicates Z: 20 44.317 2.268 0.908 0.920 1.000 0.842 CA 1.656 20 residues pruned to eliminate duplicates Z: 50 38.605 2.089 0.664 0.708 0.918 0.755 CB 1.430 50 residues pruned to eliminate duplicates Z: 100 63.416 2.023 0.856 0.771 0.939 0.646 CB 1.422 100 residues pruned to eliminate duplicates Z: 78 56.150 2.044 0.848 0.785 0.948 0.701 CB 1.391 78 residues pruned to eliminate duplicates Z: 28 36.102 2.223 0.697 0.759 0.963 0.704 CB 1.519 28 residues pruned to eliminate duplicates Z: 46 41.386 2.065 0.760 0.717 0.956 0.756 CB 1.460 46 residues pruned to eliminate duplicates Z: 47 49.806 2.151 0.875 0.791 0.957 0.717 CB 1.475 47 residues pruned to eliminate duplicates Z: 54 55.912 2.082 0.998 0.766 0.962 0.679 CB 1.516 52 residues pruned to eliminate duplicates Z: 20 46.942 2.278 0.973 0.931 1.000 0.789 CB 1.675 20 residues pruned to eliminate duplicates Z: 55 43.637 2.038 0.844 0.759 0.889 0.593 CB 1.411 55 residues pruned to eliminate duplicates Z: 25 38.195 2.190 0.985 0.784 0.958 0.500 CB 1.458 25 residues pruned to eliminate duplicates Z: 75 63.243 2.073 0.915 0.784 0.973 0.689 CB 1.483 80 residues pruned to eliminate duplicates Z: 21 42.984 2.246 1.078 0.904 0.950 0.700 CB 1.544 21 residues pruned to eliminate duplicates Z: 82 52.195 2.015 0.880 0.713 0.914 0.580 CB 1.382 82 residues pruned to eliminate duplicates Z: 48 47.876 2.125 0.873 0.770 0.979 0.702 CB 1.412 48 residues pruned to eliminate duplicates Z: 26 40.651 2.237 1.040 0.743 0.920 0.680 CB 1.558 26 residues pruned to eliminate duplicates Z: 47 54.162 2.159 0.965 0.772 0.935 0.696 CB 1.583 47 residues pruned to eliminate duplicates Z: 76 56.501 2.042 0.827 0.773 0.920 0.667 CB 1.492 76 residues pruned to eliminate duplicates Z: 29 31.167 2.117 0.870 0.678 0.893 0.571 CB 1.415 29 residues pruned to eliminate duplicates Z: 11 4.774 1.714 0.673 0.251 0.600 0.400 N 1.169 Z: 28 28.008 1.974 0.490 0.819 0.963 0.815 CB 1.443 35 residues pruned to eliminate duplicates Z: 19 31.365 2.084 0.784 0.821 1.000 0.889 CB 1.506 19 residues pruned to eliminate duplicates Z: 48 49.759 2.151 0.873 0.738 0.936 0.596 CB 1.554 48 residues pruned to eliminate duplicates Z: 49 47.759 2.160 0.799 0.747 0.917 0.562 CB 1.552 49 residues pruned to eliminate duplicates Z: 45 51.825 2.173 0.848 0.800 0.955 0.727 CB 1.567 45 residues pruned to eliminate duplicates Z: 30 30.603 2.055 0.699 0.704 0.897 0.655 CB 1.507 30 residues pruned to eliminate duplicates Z: 46 55.445 2.191 0.906 0.804 0.978 0.778 CB 1.552 46 residues pruned to eliminate duplicates Z: 77 60.507 2.081 0.855 0.780 0.974 0.645 CB 1.443 77 residues pruned to eliminate duplicates Z: 47 52.962 2.179 0.747 0.801 0.978 0.804 CB 1.612 47 residues pruned to eliminate duplicates Z: 106 63.505 2.047 0.769 0.783 0.943 0.610 CB 1.415 106 residues pruned to eliminate duplicates Z: 75 58.673 2.078 0.868 0.793 0.959 0.568 CB 1.417 75 residues pruned to eliminate duplicates Z: 49 59.146 2.160 1.140 0.787 0.958 0.708 CB 1.497 51 residues pruned to eliminate duplicates Z: 21 30.265 2.073 0.811 0.860 0.950 0.500 CB 1.395 21 residues pruned to eliminate duplicates Z: 50 55.388 2.119 0.996 0.792 0.959 0.694 CB 1.509 50 residues pruned to eliminate duplicates Z: 48 54.139 2.158 1.041 0.772 0.915 0.660 CB 1.541 48 residues pruned to eliminate duplicates Z: 46 60.349 2.217 1.095 0.820 0.956 0.778 CB 1.536 46 residues pruned to eliminate duplicates Z: 50 59.449 2.132 1.027 0.828 1.000 0.694 CB 1.479 50 residues pruned to eliminate duplicates Z: 24 34.363 1.991 1.124 0.852 0.957 0.696 CB 1.310 23 residues pruned to eliminate duplicates Z: 23 35.619 2.040 1.030 0.897 0.955 0.727 CB 1.375 23 residues pruned to eliminate duplicates Z: 49 42.368 2.081 0.991 0.755 0.875 0.583 CB 1.345 49 residues pruned to eliminate duplicates Z: 51 51.546 2.107 1.029 0.771 0.920 0.580 CB 1.458 51 residues pruned to eliminate duplicates Z: 53 52.039 2.117 1.024 0.777 0.923 0.577 CB 1.429 53 residues pruned to eliminate duplicates Z: 108 67.854 2.023 0.966 0.798 0.944 0.579 CB 1.347 108 residues pruned to eliminate duplicates Z: 50 61.829 2.149 1.141 0.810 0.980 0.633 CB 1.496 49 residues pruned to eliminate duplicates 110 residues left after pruning, divided into chains as follows: A: 110 CC for partial structure against native data = 42.65 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 2 used as input for final density modification = 0.300, Contrast = 0.527, Connect. = 0.689 for dens.mod. cycle 1 TimeTaking 32.95