++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 14:35:16 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: ./2pv4-1.9-parrot-hancs/2pv4-1.9-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./2pv4-1.9-parrot-hancs/2pv4-1.9-parrot-hancs.ins Phases from ./2pv4-1.9-parrot-hancs/2pv4-1.9-parrot-hancs.phi Native data from ./2pv4-1.9-parrot-hancs/2pv4-1.9-parrot-hancs.hkl Listing output to ./2pv4-1.9-parrot-hancs/2pv4-1.9-parrot-hancs.lst Phases output to ./2pv4-1.9-parrot-hancs/2pv4-1.9-parrot-hancs.phs Poly-Ala trace output to ./2pv4-1.9-parrot-hancs/2pv4-1.9-parrot-hancs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 21 21 21 Allowed origin shift code: 4 12845 Reflections read from file ./2pv4-1.9-parrot-hancs/2pv4-1.9-parrot-hancs.phi 12845 Reflections read from file ./2pv4-1.9-parrot-hancs/2pv4-1.9-parrot-hancs.hkl 12845 Unique data, highest resolution = 1.950 Angstroms Anisotropic scaling: intensities multiplied by 0.000044h^2 +0.000225k^2 -0.000028l^2 +0.000000kl +0.000000hl +0.000000hk 14 Reflections with d > 2.150 and 0 in range 2.150 > d > 1.950 added Density sharpening factor set to 0.82 Fourier grid = 64 x 128 x 39 0.000 <= z <= 0.250 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.737 = 0.300, Contrast = 0.504, Connect. = 0.747 for dens.mod. cycle 1 = 0.300, Contrast = 0.603, Connect. = 0.761 for dens.mod. cycle 2 = 0.300, Contrast = 0.712, Connect. = 0.784 for dens.mod. cycle 3 = 0.300, Contrast = 0.739, Connect. = 0.792 for dens.mod. cycle 4 = 0.300, Contrast = 0.752, Connect. = 0.797 for dens.mod. cycle 5 = 0.300, Contrast = 0.760, Connect. = 0.800 for dens.mod. cycle 6 = 0.300, Contrast = 0.764, Connect. = 0.802 for dens.mod. cycle 7 = 0.300, Contrast = 0.767, Connect. = 0.804 for dens.mod. cycle 8 = 0.300, Contrast = 0.768, Connect. = 0.805 for dens.mod. cycle 9 = 0.300, Contrast = 0.769, Connect. = 0.805 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 591 peaks > 0.5 sigma used to seed fragment search Space for about 185 unique residues taking solvent into account 142 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 22 45.529 2.222 1.011 0.938 0.952 0.714 CA 1.624 B: 42 52.306 2.172 0.865 0.889 0.976 0.732 CB 1.489 C: 23 45.537 2.193 1.201 0.950 1.000 0.682 CB 1.387 D: 30 44.618 2.167 0.925 0.911 0.966 0.655 CB 1.457 30 residues pruned to eliminate duplicates E: 24 44.854 2.114 1.225 0.927 1.000 0.652 CB 1.393 24 residues pruned to eliminate duplicates F: 22 44.662 2.215 0.978 0.906 0.952 0.810 CA 1.661 23 residues pruned to eliminate duplicates G: 21 44.105 2.271 0.920 0.924 0.950 0.900 CA 1.672 21 residues pruned to eliminate duplicates H: 24 43.364 2.167 1.159 0.936 1.000 0.652 CB 1.346 24 residues pruned to eliminate duplicates I: 23 37.867 2.140 1.053 0.883 0.955 0.818 CB 1.392 23 residues pruned to eliminate duplicates J: 31 40.585 2.109 0.758 0.903 0.967 0.800 CB 1.474 30 residues pruned to eliminate duplicates K: 23 45.196 2.175 1.202 0.947 1.000 0.591 CB 1.390 23 residues pruned to eliminate duplicates L: 24 30.103 2.084 0.652 0.879 0.913 0.826 CA 1.448 24 residues pruned to eliminate duplicates M: 22 44.017 2.165 1.251 0.934 1.000 0.619 CB 1.374 22 residues pruned to eliminate duplicates N: 30 43.228 2.127 0.956 0.925 1.000 0.793 CB 1.354 30 residues pruned to eliminate duplicates O: 21 45.185 2.264 1.004 0.921 0.950 0.850 CB 1.650 21 residues pruned to eliminate duplicates P: 23 39.587 2.209 0.976 0.955 1.000 0.909 CB 1.329 23 residues pruned to eliminate duplicates Q: 23 46.369 2.180 1.123 0.908 0.955 0.818 CA 1.590 23 residues pruned to eliminate duplicates R: 24 34.967 2.085 0.819 0.907 1.000 0.783 CB 1.366 24 residues pruned to eliminate duplicates S: 23 47.352 2.153 1.237 0.923 0.909 0.591 CA 1.621 23 residues pruned to eliminate duplicates T: 24 39.191 2.117 0.974 0.958 1.000 0.826 CB 1.341 24 residues pruned to eliminate duplicates U: 23 40.221 2.171 0.989 0.943 1.000 0.818 CB 1.376 23 residues pruned to eliminate duplicates V: 13 20.663 1.992 0.695 0.793 0.917 0.917 CB 1.490 13 residues pruned to eliminate duplicates W: 14 23.972 2.005 0.831 0.804 0.923 0.769 CB 1.505 14 residues pruned to eliminate duplicates X: 13 30.141 2.086 0.881 0.934 1.000 0.917 CB 1.546 13 residues pruned to eliminate duplicates Y: 22 53.681 2.224 1.225 0.920 0.952 0.714 CB 1.751 21 residues pruned to eliminate duplicates Z: 13 24.478 2.163 0.812 0.858 0.917 0.583 CB 1.448 13 residues pruned to eliminate duplicates Z: 30 46.732 2.167 0.935 0.918 1.000 0.690 CB 1.458 30 residues pruned to eliminate duplicates Z: 29 45.560 2.196 0.806 0.939 1.000 0.821 CB 1.508 29 residues pruned to eliminate duplicates Z: 23 39.666 2.199 1.072 0.942 0.955 0.682 CB 1.349 23 residues pruned to eliminate duplicates Z: 29 44.099 2.193 0.917 0.937 0.929 0.679 CB 1.485 29 residues pruned to eliminate duplicates Z: 24 41.714 2.111 1.235 0.933 0.957 0.652 CB 1.345 24 residues pruned to eliminate duplicates Z: 13 21.072 2.169 0.519 0.850 0.917 0.833 CB 1.492 13 residues pruned to eliminate duplicates Z: 30 37.979 2.162 0.707 0.921 0.897 0.621 CB 1.500 30 residues pruned to eliminate duplicates Z: 30 42.160 2.155 0.955 0.894 0.931 0.724 CB 1.432 30 residues pruned to eliminate duplicates Z: 17 21.440 1.814 0.865 0.818 1.000 0.875 CB 1.202 Z: 24 20.539 1.859 0.661 0.606 0.957 0.652 CB 1.310 Z: 17 23.449 1.903 0.876 0.920 1.000 0.938 CB 1.156 17 residues pruned to eliminate duplicates Z: 28 44.396 2.181 1.069 0.952 0.926 0.556 CB 1.409 28 residues pruned to eliminate duplicates Z: 30 43.672 2.129 0.997 0.904 0.966 0.552 CB 1.406 30 residues pruned to eliminate duplicates Z: 30 43.055 2.180 0.752 0.900 1.000 0.793 CB 1.495 30 residues pruned to eliminate duplicates Z: 22 45.804 2.168 1.045 0.885 0.952 0.571 CA 1.709 22 residues pruned to eliminate duplicates Z: 23 38.683 2.134 0.971 0.938 1.000 0.818 CB 1.364 23 residues pruned to eliminate duplicates Z: 21 42.664 2.265 0.756 0.933 1.000 0.900 CA 1.674 21 residues pruned to eliminate duplicates Z: 30 43.867 2.183 0.856 0.913 0.966 0.793 CB 1.474 30 residues pruned to eliminate duplicates Z: 15 19.229 1.991 0.408 0.816 0.929 0.714 CA 1.500 15 residues pruned to eliminate duplicates Z: 22 44.050 2.220 0.968 0.938 0.952 0.762 CA 1.606 22 residues pruned to eliminate duplicates Z: 29 42.249 2.169 0.776 0.929 0.964 0.750 CB 1.504 29 residues pruned to eliminate duplicates Z: 22 32.565 2.162 0.690 0.921 0.905 0.810 CA 1.513 22 residues pruned to eliminate duplicates Z: 30 44.946 2.172 0.862 0.926 1.000 0.724 CB 1.447 30 residues pruned to eliminate duplicates Z: 20 31.445 2.100 0.829 0.889 1.000 0.842 CA 1.353 19 residues pruned to eliminate duplicates Z: 23 46.499 2.171 1.238 0.958 1.000 0.773 CB 1.399 23 residues pruned to eliminate duplicates Z: 31 38.158 2.127 0.858 0.882 0.933 0.767 CB 1.367 31 residues pruned to eliminate duplicates Z: 22 39.107 2.162 1.199 0.938 0.952 0.571 CB 1.311 22 residues pruned to eliminate duplicates Z: 23 43.362 2.121 1.101 0.905 0.909 0.818 CB 1.625 23 residues pruned to eliminate duplicates Z: 12 29.271 2.240 0.791 0.914 1.000 0.818 CA 1.556 12 residues pruned to eliminate duplicates Z: 23 37.112 2.130 0.930 0.947 1.000 0.955 CB 1.330 23 residues pruned to eliminate duplicates Z: 22 46.620 2.218 1.327 0.918 0.857 0.619 CB 1.622 23 residues pruned to eliminate duplicates Z: 14 20.456 2.098 0.454 0.859 0.923 0.769 CA 1.482 14 residues pruned to eliminate duplicates Z: 13 23.299 2.133 0.681 0.857 0.917 0.833 CA 1.508 13 residues pruned to eliminate duplicates Z: 27 24.059 1.786 0.801 0.830 0.962 0.846 CB 1.147 27 residues pruned to eliminate duplicates Z: 17 23.314 1.909 0.761 0.911 1.000 0.812 CB 1.229 16 residues pruned to eliminate duplicates Z: 12 27.239 2.248 0.718 0.918 1.000 0.818 CA 1.500 12 residues pruned to eliminate duplicates Z: 42 49.275 2.167 0.827 0.875 0.951 0.732 CB 1.486 42 residues pruned to eliminate duplicates Z: 30 36.188 2.088 0.630 0.920 1.000 0.793 CB 1.390 30 residues pruned to eliminate duplicates Z: 26 42.898 2.145 1.026 0.776 0.960 0.800 CB 1.611 26 residues pruned to eliminate duplicates Z: 30 37.335 2.136 0.668 0.912 0.966 0.759 CB 1.427 30 residues pruned to eliminate duplicates Z: 22 38.832 2.155 1.003 0.895 0.952 0.857 CA 1.478 22 residues pruned to eliminate duplicates Z: 23 38.166 2.147 0.939 0.884 0.909 0.773 CB 1.553 23 residues pruned to eliminate duplicates Z: 7 11.695 2.022 0.433 0.737 1.000 0.333 CB 1.332 7 residues pruned to eliminate duplicates Z: 23 36.480 2.157 0.801 0.907 0.909 0.864 CA 1.564 23 residues pruned to eliminate duplicates Z: 7 10.870 1.981 0.585 0.757 0.833 0.500 CB 1.349 7 residues pruned to eliminate duplicates Z: 15 26.982 1.999 0.892 0.940 1.000 0.929 CB 1.325 15 residues pruned to eliminate duplicates Z: 29 44.969 2.191 0.843 0.933 0.964 0.714 CB 1.523 29 residues pruned to eliminate duplicates Z: 22 36.215 2.207 1.078 0.949 1.000 0.619 CB 1.189 22 residues pruned to eliminate duplicates Z: 19 8.807 1.757 0.441 0.308 0.778 0.500 CB 1.305 9 residues pruned to eliminate duplicates Z: 28 20.870 1.780 0.681 0.798 0.889 0.630 CB 1.164 28 residues pruned to eliminate duplicates Z: 15 27.158 1.962 0.942 0.942 1.000 0.929 CB 1.322 27 residues pruned to eliminate duplicates Z: 28 23.031 1.748 0.814 0.826 0.963 0.741 CB 1.095 28 residues pruned to eliminate duplicates Z: 51 46.550 2.093 0.678 0.804 0.960 0.800 CB 1.498 51 residues pruned to eliminate duplicates Z: 29 40.345 2.183 0.711 0.918 0.964 0.821 CB 1.493 29 residues pruned to eliminate duplicates Z: 8 13.995 1.857 0.520 0.813 1.000 0.429 CB 1.427 8 residues pruned to eliminate duplicates Z: 30 45.724 2.125 0.873 0.930 1.000 0.724 CB 1.493 30 residues pruned to eliminate duplicates Z: 27 25.908 1.765 0.866 0.819 1.000 0.692 CB 1.170 26 residues pruned to eliminate duplicates Z: 30 40.927 2.132 0.728 0.908 1.000 0.793 CB 1.465 30 residues pruned to eliminate duplicates Z: 47 52.341 2.159 0.834 0.820 0.978 0.717 CB 1.509 47 residues pruned to eliminate duplicates Z: 22 38.440 2.197 0.867 0.931 0.905 0.857 CA 1.579 22 residues pruned to eliminate duplicates Z: 19 19.539 1.791 0.922 0.799 0.944 0.722 CB 1.090 19 residues pruned to eliminate duplicates Z: 30 42.763 2.132 0.846 0.927 0.966 0.759 CB 1.465 30 residues pruned to eliminate duplicates Z: 6 9.990 1.600 0.883 0.747 1.000 0.800 CA 1.189 Z: 15 24.716 1.947 0.876 0.929 1.000 0.857 CB 1.266 15 residues pruned to eliminate duplicates Z: 43 48.893 2.091 0.783 0.865 0.976 0.714 CB 1.518 43 residues pruned to eliminate duplicates Z: 22 34.447 2.178 1.027 0.924 1.000 0.619 CB 1.195 22 residues pruned to eliminate duplicates Z: 9 9.614 1.861 0.609 0.662 0.750 0.625 CB 1.302 9 residues pruned to eliminate duplicates Z: 30 42.018 2.067 0.917 0.932 0.931 0.793 CB 1.477 30 residues pruned to eliminate duplicates Z: 9 6.459 1.833 0.291 0.646 0.750 0.375 CB 1.122 9 residues pruned to eliminate duplicates Z: 11 10.864 1.743 0.612 0.796 0.900 0.600 CB 1.047 11 residues pruned to eliminate duplicates Z: 22 39.186 2.147 1.205 0.937 0.952 0.810 CB 1.320 22 residues pruned to eliminate duplicates Z: 23 38.165 2.161 0.846 0.937 1.000 0.818 CB 1.419 23 residues pruned to eliminate duplicates Z: 10 9.184 1.740 0.363 0.821 1.000 0.778 CB 0.977 10 residues pruned to eliminate duplicates Z: 14 26.282 1.996 0.907 0.926 0.923 0.385 CB 1.454 14 residues pruned to eliminate duplicates Z: 18 22.230 1.845 0.908 0.857 1.000 0.706 CB 1.128 17 residues pruned to eliminate duplicates Z: 10 10.483 1.516 0.555 0.868 1.000 0.889 CB 1.083 10 residues pruned to eliminate duplicates Z: 9 11.140 1.716 0.609 0.851 1.000 0.625 CB 1.056 9 residues pruned to eliminate duplicates Z: 31 39.171 2.088 1.099 0.758 0.967 0.533 CB 1.342 30 residues pruned to eliminate duplicates Z: 29 40.626 2.181 0.731 0.936 0.964 0.679 CB 1.468 29 residues pruned to eliminate duplicates Z: 17 18.959 1.870 0.639 0.905 0.938 0.875 CB 1.174 17 residues pruned to eliminate duplicates Z: 9 3.535 1.441 0.863 0.265 0.750 0.250 CB 0.812 Z: 16 26.639 2.125 0.941 0.750 0.933 0.800 CA 1.429 16 residues pruned to eliminate duplicates Z: 10 7.108 1.712 0.165 0.739 0.889 0.556 CB 1.078 10 residues pruned to eliminate duplicates Z: 30 34.900 2.120 0.515 0.910 0.966 0.793 CB 1.481 30 residues pruned to eliminate duplicates Z: 29 38.762 2.168 0.673 0.934 0.964 0.750 CB 1.461 29 residues pruned to eliminate duplicates Z: 28 24.338 1.842 0.617 0.728 1.000 0.630 CB 1.281 21 residues pruned to eliminate duplicates Z: 23 32.008 2.134 0.856 0.943 1.000 0.818 CB 1.195 22 residues pruned to eliminate duplicates Z: 15 25.926 1.986 0.909 0.941 1.000 0.929 CB 1.269 15 residues pruned to eliminate duplicates Z: 9 15.165 1.727 0.527 0.854 1.000 0.500 CA 1.501 9 residues pruned to eliminate duplicates Z: 13 23.022 2.025 0.903 0.926 1.000 0.750 CB 1.209 13 residues pruned to eliminate duplicates Z: 11 9.836 1.665 0.647 0.806 0.900 0.600 CB 0.965 11 residues pruned to eliminate duplicates Z: 23 40.219 2.143 1.159 0.888 0.955 0.773 CB 1.398 23 residues pruned to eliminate duplicates Z: 15 25.679 1.942 1.117 0.892 0.929 0.357 CB 1.292 15 residues pruned to eliminate duplicates Z: 19 17.241 1.756 0.759 0.829 1.000 0.778 CB 0.990 19 residues pruned to eliminate duplicates Z: 25 47.413 2.201 1.283 0.908 1.000 0.583 CB 1.368 30 residues pruned to eliminate duplicates Z: 9 14.056 1.727 0.542 0.781 1.000 0.625 CA 1.457 9 residues pruned to eliminate duplicates Z: 76 56.673 2.070 0.874 0.701 0.973 0.760 CB 1.443 80 residues pruned to eliminate duplicates Z: 6 2.944 1.597 0.138 0.530 0.800 0.600 CB 0.880 6 residues pruned to eliminate duplicates 12 1.376 1.405 0.352 0.275 0.636 0.273 CB 0.443 ? Z: 24 38.473 2.193 1.025 0.810 0.913 0.652 CB 1.511 24 residues pruned to eliminate duplicates Z: 14 26.690 2.018 0.832 0.932 1.000 0.692 CA 1.399 14 residues pruned to eliminate duplicates Z: 9 9.033 1.623 0.505 0.813 0.875 0.250 CB 1.138 9 residues pruned to eliminate duplicates 136 residues left after pruning, divided into chains as follows: A: 86 B: 50 CC for partial structure against native data = 48.52 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.512, Connect. = 0.752 for dens.mod. cycle 1 = 0.300, Contrast = 0.591, Connect. = 0.781 for dens.mod. cycle 2 = 0.300, Contrast = 0.704, Connect. = 0.803 for dens.mod. cycle 3 = 0.300, Contrast = 0.717, Connect. = 0.803 for dens.mod. cycle 4 = 0.300, Contrast = 0.729, Connect. = 0.804 for dens.mod. cycle 5 = 0.300, Contrast = 0.734, Connect. = 0.805 for dens.mod. cycle 6 = 0.300, Contrast = 0.739, Connect. = 0.805 for dens.mod. cycle 7 = 0.300, Contrast = 0.742, Connect. = 0.805 for dens.mod. cycle 8 = 0.300, Contrast = 0.745, Connect. = 0.805 for dens.mod. cycle 9 = 0.300, Contrast = 0.746, Connect. = 0.806 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 627 peaks > 0.5 sigma used to seed fragment search Space for about 185 unique residues taking solvent into account 141 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 23 42.459 2.293 0.876 0.903 1.000 0.773 CB 1.500 B: 21 38.545 2.303 0.648 0.902 0.950 0.850 CA 1.705 C: 21 53.863 2.350 1.099 0.928 0.950 0.650 CA 1.800 21 residues pruned to eliminate duplicates D: 30 43.289 2.201 0.875 0.903 0.966 0.621 CB 1.437 E: 22 49.254 2.305 1.245 0.932 1.000 0.619 CB 1.450 23 residues pruned to eliminate duplicates F: 24 41.207 2.181 1.074 0.860 0.957 0.652 CB 1.460 24 residues pruned to eliminate duplicates G: 30 39.808 2.129 0.887 0.918 0.897 0.690 CB 1.447 30 residues pruned to eliminate duplicates H: 21 46.945 2.305 0.935 0.941 0.950 0.950 CA 1.719 21 residues pruned to eliminate duplicates I: 22 36.047 2.291 0.654 0.935 1.000 0.762 CB 1.447 22 residues pruned to eliminate duplicates J: 23 43.692 2.240 1.003 0.945 1.000 0.818 CB 1.437 23 residues pruned to eliminate duplicates K: 23 46.380 2.222 1.114 0.929 1.000 0.727 CB 1.473 23 residues pruned to eliminate duplicates L: 29 42.900 2.220 0.838 0.936 0.964 0.679 CB 1.435 29 residues pruned to eliminate duplicates M: 22 42.404 2.242 0.916 0.889 0.952 0.857 CA 1.629 22 residues pruned to eliminate duplicates N: 20 49.524 2.334 1.020 0.938 0.947 0.632 CB 1.769 20 residues pruned to eliminate duplicates O: 21 45.939 2.265 1.035 0.902 0.950 0.700 CB 1.673 21 residues pruned to eliminate duplicates P: 22 43.759 2.288 1.030 0.928 1.000 0.714 CB 1.440 22 residues pruned to eliminate duplicates Q: 22 37.807 2.219 0.666 0.898 0.952 0.762 CA 1.677 22 residues pruned to eliminate duplicates R: 30 44.529 2.189 0.918 0.916 0.966 0.517 CB 1.441 30 residues pruned to eliminate duplicates S: 87 59.406 2.097 0.865 0.751 0.930 0.663 CB 1.407 45 residues pruned to eliminate duplicates T: 23 41.315 2.247 0.891 0.929 1.000 0.955 CB 1.451 23 residues pruned to eliminate duplicates U: 25 36.763 2.079 0.975 0.930 1.000 0.750 CB 1.278 25 residues pruned to eliminate duplicates V: 23 38.039 2.252 0.813 0.940 0.955 0.682 CB 1.444 22 residues pruned to eliminate duplicates W: 13 26.425 2.135 0.664 0.895 1.000 0.833 CA 1.539 X: 23 33.633 2.189 0.627 0.924 1.000 0.727 CB 1.414 23 residues pruned to eliminate duplicates Y: 15 24.956 1.953 0.855 0.902 1.000 1.000 CA 1.313 15 residues pruned to eliminate duplicates Z: 27 38.888 2.246 0.612 0.932 0.962 0.731 CB 1.531 27 residues pruned to eliminate duplicates Z: 28 30.497 2.163 0.295 0.931 1.000 0.815 CB 1.465 28 residues pruned to eliminate duplicates Z: 29 39.028 2.200 0.756 0.907 0.964 0.679 CB 1.408 29 residues pruned to eliminate duplicates Z: 23 44.694 2.207 0.983 0.919 0.955 0.773 CA 1.607 23 residues pruned to eliminate duplicates Z: 23 41.715 2.242 0.934 0.939 1.000 0.545 CB 1.425 23 residues pruned to eliminate duplicates Z: 13 28.118 2.149 0.716 0.895 1.000 0.750 CA 1.577 13 residues pruned to eliminate duplicates Z: 13 32.770 2.148 0.946 0.921 1.000 0.583 CA 1.592 13 residues pruned to eliminate duplicates Z: 27 37.477 2.160 0.806 0.911 0.962 0.615 CB 1.389 27 residues pruned to eliminate duplicates Z: 22 36.037 2.232 0.632 0.896 0.952 0.810 CA 1.624 22 residues pruned to eliminate duplicates Z: 28 42.188 2.161 0.777 0.937 0.963 0.815 CB 1.528 28 residues pruned to eliminate duplicates Z: 30 41.103 2.174 0.698 0.919 0.966 0.690 CB 1.509 30 residues pruned to eliminate duplicates Z: 25 34.827 2.183 0.926 0.850 0.917 0.625 CB 1.367 25 residues pruned to eliminate duplicates Z: 21 20.673 1.956 0.530 0.627 0.950 0.650 CB 1.443 21 residues pruned to eliminate duplicates Z: 41 53.555 2.210 0.816 0.881 0.975 0.700 CB 1.568 42 residues pruned to eliminate duplicates Z: 30 39.401 2.164 0.767 0.906 0.966 0.552 CB 1.410 30 residues pruned to eliminate duplicates Z: 15 24.588 1.929 0.701 0.897 1.000 0.571 CB 1.434 15 residues pruned to eliminate duplicates Z: 14 21.553 2.017 0.650 0.891 1.000 0.923 CA 1.291 14 residues pruned to eliminate duplicates Z: 17 19.021 1.878 0.486 0.886 1.000 0.812 CB 1.229 17 residues pruned to eliminate duplicates Z: 17 20.206 1.889 0.550 0.835 1.000 0.750 CB 1.292 17 residues pruned to eliminate duplicates Z: 30 33.876 2.096 0.876 0.696 0.862 0.621 CA 1.552 30 residues pruned to eliminate duplicates Z: 21 48.467 2.332 1.021 0.918 0.950 0.850 CB 1.707 21 residues pruned to eliminate duplicates Z: 23 39.359 2.191 0.909 0.901 0.909 0.818 CA 1.575 23 residues pruned to eliminate duplicates Z: 22 51.103 2.263 1.259 0.924 0.905 0.381 CB 1.692 21 residues pruned to eliminate duplicates Z: 13 26.006 2.114 0.719 0.871 1.000 0.833 CA 1.507 13 residues pruned to eliminate duplicates Z: 32 41.943 2.082 0.924 0.872 0.968 0.613 CB 1.417 32 residues pruned to eliminate duplicates Z: 23 43.868 2.223 1.054 0.954 1.000 0.727 CB 1.408 23 residues pruned to eliminate duplicates Z: 16 19.943 1.917 0.624 0.879 0.933 0.800 CB 1.285 16 residues pruned to eliminate duplicates Z: 29 46.982 2.219 0.940 0.944 0.964 0.571 CB 1.481 29 residues pruned to eliminate duplicates Z: 29 44.894 2.179 0.881 0.926 1.000 0.857 CB 1.451 29 residues pruned to eliminate duplicates Z: 21 55.279 2.334 1.152 0.951 0.950 0.600 CB 1.785 21 residues pruned to eliminate duplicates Z: 29 36.428 2.138 0.752 0.908 0.929 0.714 CB 1.406 29 residues pruned to eliminate duplicates Z: 9 11.462 1.959 0.723 0.576 0.875 0.375 CB 1.276 9 residues pruned to eliminate duplicates Z: 27 20.761 1.801 0.541 0.766 0.962 0.808 CB 1.205 27 residues pruned to eliminate duplicates Z: 30 40.156 2.176 0.831 0.892 0.931 0.690 CB 1.444 30 residues pruned to eliminate duplicates Z: 12 25.699 2.169 0.802 0.885 0.909 0.727 CA 1.574 12 residues pruned to eliminate duplicates Z: 14 19.407 2.019 0.562 0.860 0.923 0.923 CA 1.359 14 residues pruned to eliminate duplicates Z: 13 25.277 2.140 0.639 0.896 1.000 0.833 CA 1.490 13 residues pruned to eliminate duplicates Z: 24 38.357 2.121 0.886 0.902 1.000 0.609 CB 1.427 24 residues pruned to eliminate duplicates Z: 6 9.152 2.060 0.636 0.745 0.800 0.600 CB 1.219 6 residues pruned to eliminate duplicates Z: 27 22.124 1.761 0.707 0.803 0.962 0.577 CB 1.152 27 residues pruned to eliminate duplicates Z: 7 8.394 1.460 0.646 0.706 1.000 1.000 CA 1.183 7 residues pruned to eliminate duplicates Z: 29 44.409 2.198 0.942 0.902 0.964 0.643 CB 1.455 29 residues pruned to eliminate duplicates Z: 21 48.127 2.301 0.977 0.933 0.950 0.550 CB 1.738 21 residues pruned to eliminate duplicates Z: 20 42.092 2.242 0.911 0.913 1.000 0.737 CA 1.595 20 residues pruned to eliminate duplicates Z: 29 40.507 2.184 0.705 0.912 0.964 0.821 CB 1.511 29 residues pruned to eliminate duplicates Z: 28 43.301 2.216 0.840 0.930 1.000 0.852 CB 1.429 28 residues pruned to eliminate duplicates Z: 30 40.366 2.134 0.818 0.950 0.966 0.690 CB 1.380 30 residues pruned to eliminate duplicates Z: 15 16.892 1.952 0.372 0.906 0.929 0.857 CB 1.291 15 residues pruned to eliminate duplicates Z: 22 40.092 2.215 1.067 0.880 0.905 0.524 CB 1.530 22 residues pruned to eliminate duplicates Z: 16 17.016 1.921 0.362 0.873 0.933 0.800 CB 1.310 16 residues pruned to eliminate duplicates Z: 9 11.802 1.937 0.642 0.697 0.750 0.375 CA 1.461 9 residues pruned to eliminate duplicates Z: 10 9.285 1.605 0.260 0.864 0.889 0.889 O 1.262 10 residues pruned to eliminate duplicates Z: 10 10.556 1.739 0.350 0.811 1.000 0.889 CB 1.144 10 residues pruned to eliminate duplicates Z: 19 43.932 2.286 1.141 0.944 1.000 0.833 CB 1.465 19 residues pruned to eliminate duplicates Z: 10 11.594 1.672 0.507 0.828 1.000 0.778 CB 1.155 10 residues pruned to eliminate duplicates Z: 6 8.094 1.659 0.453 0.568 1.000 0.600 CB 1.406 6 residues pruned to eliminate duplicates Z: 15 20.433 1.905 0.840 0.904 0.929 0.643 CB 1.195 15 residues pruned to eliminate duplicates Z: 22 48.064 2.251 1.062 0.922 0.952 0.619 CB 1.669 22 residues pruned to eliminate duplicates Z: 29 36.851 2.103 0.640 0.910 0.964 0.786 CB 1.484 29 residues pruned to eliminate duplicates Z: 18 21.281 1.804 0.705 0.836 1.000 0.765 CB 1.256 18 residues pruned to eliminate duplicates Z: 21 50.021 2.279 1.135 0.923 0.950 0.550 CA 1.700 21 residues pruned to eliminate duplicates Z: 16 36.325 2.271 0.806 0.881 1.000 0.733 CB 1.656 16 residues pruned to eliminate duplicates Z: 44 47.352 2.189 0.649 0.838 0.953 0.860 CB 1.568 44 residues pruned to eliminate duplicates Z: 19 19.494 1.971 0.596 0.906 0.833 0.667 CB 1.247 19 residues pruned to eliminate duplicates Z: 21 43.914 2.276 1.043 0.939 1.000 0.300 CB 1.468 21 residues pruned to eliminate duplicates Z: 87 62.130 2.092 0.908 0.749 0.953 0.570 CB 1.410 87 residues pruned to eliminate duplicates Z: 60 42.529 2.021 0.871 0.747 0.932 0.458 CB 1.260 60 residues pruned to eliminate duplicates Z: 29 36.691 2.075 0.871 0.882 0.929 0.643 CB 1.392 29 residues pruned to eliminate duplicates Z: 6 6.674 1.687 0.440 0.733 0.800 0.600 CB 1.246 6 residues pruned to eliminate duplicates Z: 25 28.966 2.113 0.481 0.929 1.000 0.875 CB 1.323 25 residues pruned to eliminate duplicates Z: 25 47.270 2.228 1.168 0.888 1.000 0.625 CB 1.439 25 residues pruned to eliminate duplicates Z: 30 39.640 2.146 0.691 0.911 0.966 0.621 CB 1.489 30 residues pruned to eliminate duplicates Z: 51 50.685 2.137 0.681 0.796 0.980 0.800 CB 1.571 42 residues pruned to eliminate duplicates Z: 30 35.547 2.090 0.707 0.920 0.931 0.655 CB 1.399 30 residues pruned to eliminate duplicates Z: 16 26.121 2.075 1.084 0.747 0.867 0.800 CA 1.443 16 residues pruned to eliminate duplicates Z: 8 9.491 2.048 0.512 0.673 0.714 0.429 CB 1.383 8 residues pruned to eliminate duplicates Z: 10 10.100 1.640 0.321 0.802 0.889 0.667 CB 1.343 10 residues pruned to eliminate duplicates Z: 42 46.030 2.169 0.512 0.895 1.000 0.756 CB 1.571 42 residues pruned to eliminate duplicates Z: 10 11.087 1.759 0.401 0.836 1.000 0.667 CB 1.123 10 residues pruned to eliminate duplicates Z: 10 11.866 1.761 0.680 0.821 0.889 0.667 CB 1.139 10 residues pruned to eliminate duplicates Z: 6 8.029 1.621 0.409 0.678 1.000 0.800 CB 1.335 6 residues pruned to eliminate duplicates Z: 24 32.816 2.075 0.667 0.903 1.000 0.826 CB 1.410 24 residues pruned to eliminate duplicates Z: 9 5.337 1.689 0.547 0.563 0.750 0.375 CB 0.906 9 residues pruned to eliminate duplicates Z: 10 11.542 1.649 0.553 0.863 0.889 0.778 CB 1.240 10 residues pruned to eliminate duplicates Z: 9 14.920 1.807 0.666 0.686 1.000 0.375 CB 1.477 9 residues pruned to eliminate duplicates Z: 24 20.309 1.883 0.446 0.638 0.957 0.652 CB 1.428 24 residues pruned to eliminate duplicates Z: 8 10.589 1.862 0.469 0.796 0.857 0.714 CB 1.317 8 residues pruned to eliminate duplicates Z: 24 23.983 1.983 0.584 0.626 0.957 0.783 CB 1.479 24 residues pruned to eliminate duplicates Z: 24 34.857 2.144 0.588 0.931 1.000 0.870 CB 1.492 24 residues pruned to eliminate duplicates Z: 11 8.631 1.616 0.502 0.729 0.900 0.600 CB 1.016 11 residues pruned to eliminate duplicates Z: 23 15.699 1.765 0.480 0.723 0.909 0.591 CB 1.153 23 residues pruned to eliminate duplicates Z: 10 10.736 1.599 0.579 0.870 0.889 0.889 CB 1.163 10 residues pruned to eliminate duplicates Z: 17 17.225 1.843 0.443 0.855 0.938 0.812 CB 1.275 17 residues pruned to eliminate duplicates Z: 22 37.288 2.258 0.708 0.930 1.000 0.857 CB 1.476 22 residues pruned to eliminate duplicates Z: 7 4.767 1.640 -0.047 0.579 1.000 0.500 CB 1.155 7 residues pruned to eliminate duplicates Z: 48 43.947 2.137 0.748 0.722 0.915 0.638 CB 1.535 48 residues pruned to eliminate duplicates Z: 16 21.486 1.891 0.666 0.919 1.000 0.933 CB 1.241 16 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 45 41.557 2.122 0.691 0.746 0.977 0.727 CB 1.433 45 residues pruned to eliminate duplicates Z: 26 39.429 2.275 0.746 0.831 1.000 0.680 CB 1.491 26 residues pruned to eliminate duplicates Z: 45 42.394 2.114 0.706 0.754 0.977 0.727 CB 1.446 45 residues pruned to eliminate duplicates Z: 45 40.135 2.111 0.706 0.781 0.955 0.750 CB 1.374 46 residues pruned to eliminate duplicates Z: 23 37.824 2.237 0.774 0.914 1.000 0.773 CB 1.437 23 residues pruned to eliminate duplicates Z: 86 61.429 2.121 0.804 0.739 0.953 0.671 CB 1.475 86 residues pruned to eliminate duplicates Z: 85 61.422 2.133 0.747 0.747 0.976 0.679 CB 1.478 85 residues pruned to eliminate duplicates Z: 85 62.956 2.128 0.784 0.751 0.976 0.667 CB 1.482 85 residues pruned to eliminate duplicates Z: 86 58.277 2.112 0.779 0.729 0.929 0.694 CB 1.473 86 residues pruned to eliminate duplicates Z: 45 40.644 2.109 0.854 0.729 0.886 0.682 CB 1.439 45 residues pruned to eliminate duplicates Z: 24 43.480 2.146 1.056 0.938 1.000 0.478 CB 1.428 24 residues pruned to eliminate duplicates Z: 44 38.396 2.113 0.774 0.749 0.930 0.651 CB 1.345 44 residues pruned to eliminate duplicates Z: 23 42.669 2.247 1.002 0.947 1.000 0.682 CB 1.398 23 residues pruned to eliminate duplicates Z: 86 63.890 2.091 0.890 0.738 0.988 0.635 CB 1.433 86 residues pruned to eliminate duplicates Z: 23 48.760 2.208 1.181 0.944 1.000 0.636 CB 1.495 23 residues pruned to eliminate duplicates Z: 29 38.304 2.183 0.913 0.795 1.000 0.393 CB 1.339 29 residues pruned to eliminate duplicates Z: 46 39.917 2.078 0.796 0.723 0.956 0.689 CB 1.365 46 residues pruned to eliminate duplicates Z: 45 46.250 2.110 0.866 0.749 1.000 0.591 CB 1.418 45 residues pruned to eliminate duplicates Z: 26 43.405 2.256 1.097 0.831 0.960 0.440 CB 1.436 26 residues pruned to eliminate duplicates Z: 86 60.207 2.122 0.747 0.734 0.976 0.682 CB 1.461 86 residues pruned to eliminate duplicates Z: 73 42.275 1.997 0.640 0.622 0.944 0.611 CB 1.435 73 residues pruned to eliminate duplicates Z: 85 63.943 2.132 0.825 0.749 0.976 0.667 CB 1.471 85 residues pruned to eliminate duplicates Z: 27 42.333 2.279 1.044 0.815 0.923 0.462 CB 1.468 27 residues pruned to eliminate duplicates Z: 45 42.516 2.126 0.764 0.756 0.977 0.682 CB 1.392 45 residues pruned to eliminate duplicates Z: 46 42.755 2.091 0.836 0.717 0.978 0.667 CB 1.396 46 residues pruned to eliminate duplicates Z: 7 6.460 1.589 0.699 0.622 0.833 0.667 CB 1.045 7 residues pruned to eliminate duplicates Z: 44 47.053 2.118 0.902 0.788 1.000 0.744 CB 1.382 44 residues pruned to eliminate duplicates Z: 86 59.532 2.090 0.741 0.736 0.988 0.694 CB 1.453 86 residues pruned to eliminate duplicates Z: 43 45.795 2.133 0.854 0.780 1.000 0.738 CB 1.395 43 residues pruned to eliminate duplicates Z: 85 62.809 2.123 0.804 0.750 0.964 0.667 CB 1.485 85 residues pruned to eliminate duplicates Z: 58 47.263 2.055 0.733 0.734 0.965 0.825 CB 1.476 58 residues pruned to eliminate duplicates Z: 86 62.408 2.118 0.815 0.736 0.976 0.612 CB 1.459 86 residues pruned to eliminate duplicates Z: 43 46.337 2.143 0.898 0.799 0.976 0.762 CB 1.386 43 residues pruned to eliminate duplicates Z: 88 62.607 2.098 0.865 0.759 0.943 0.644 CB 1.446 87 residues pruned to eliminate duplicates Z: 17 20.632 1.915 0.661 0.915 0.938 0.750 CB 1.222 17 residues pruned to eliminate duplicates Z: 59 43.712 2.053 0.722 0.739 0.914 0.707 CB 1.433 59 residues pruned to eliminate duplicates Z: 19 17.217 1.838 0.524 0.787 0.944 0.778 CB 1.192 19 residues pruned to eliminate duplicates Z: 87 62.191 2.118 0.820 0.759 0.953 0.686 CB 1.449 87 residues pruned to eliminate duplicates Z: 60 41.985 2.025 0.578 0.740 0.949 0.678 CB 1.453 60 residues pruned to eliminate duplicates Z: 57 50.930 2.090 0.811 0.752 0.964 0.679 CB 1.489 58 residues pruned to eliminate duplicates Z: 17 19.796 1.844 0.640 0.826 0.938 0.750 CB 1.317 17 residues pruned to eliminate duplicates Z: 87 63.145 2.107 0.864 0.760 0.953 0.628 CB 1.443 87 residues pruned to eliminate duplicates Z: 87 64.815 2.121 0.904 0.744 0.965 0.616 CB 1.441 85 residues pruned to eliminate duplicates Z: 18 23.087 1.887 0.824 0.801 1.000 0.529 CB 1.251 18 residues pruned to eliminate duplicates Z: 87 61.490 2.095 0.872 0.741 0.942 0.616 CB 1.446 87 residues pruned to eliminate duplicates Z: 12 9.876 1.614 0.470 0.707 0.909 0.727 CB 1.144 12 residues pruned to eliminate duplicates Z: 60 47.214 2.024 0.838 0.740 0.932 0.644 CB 1.429 60 residues pruned to eliminate duplicates Z: 10 11.203 1.645 0.635 0.769 0.889 0.667 CB 1.232 10 residues pruned to eliminate duplicates Z: 87 64.660 2.101 0.946 0.751 0.953 0.651 CB 1.430 87 residues pruned to eliminate duplicates Z: 39 48.285 2.171 0.806 0.767 1.000 0.632 CB 1.578 40 residues pruned to eliminate duplicates Z: 10 12.147 1.691 0.543 0.842 0.889 0.778 N 1.301 10 residues pruned to eliminate duplicates Z: 59 46.377 2.034 0.759 0.758 0.948 0.638 CB 1.427 59 residues pruned to eliminate duplicates Z: 63 49.867 2.068 0.826 0.741 0.952 0.645 CB 1.420 63 residues pruned to eliminate duplicates Z: 9 14.494 1.780 0.644 0.887 1.000 0.625 CB 1.263 9 residues pruned to eliminate duplicates Z: 39 49.369 2.177 0.816 0.776 1.000 0.711 CB 1.588 39 residues pruned to eliminate duplicates Z: 18 19.915 1.876 0.542 0.736 1.000 0.529 CB 1.351 18 residues pruned to eliminate duplicates Z: 86 64.825 2.136 0.904 0.766 0.953 0.624 CB 1.433 86 residues pruned to eliminate duplicates Z: 57 46.938 2.079 0.796 0.745 0.929 0.643 CB 1.453 57 residues pruned to eliminate duplicates Z: 58 47.874 2.041 0.825 0.758 0.947 0.632 CB 1.429 58 residues pruned to eliminate duplicates Z: 40 43.790 2.131 0.722 0.753 0.974 0.795 CB 1.565 40 residues pruned to eliminate duplicates Z: 40 44.979 2.145 0.797 0.749 0.974 0.692 CB 1.535 40 residues pruned to eliminate duplicates Z: 40 42.897 2.138 0.774 0.732 0.949 0.795 CB 1.549 40 residues pruned to eliminate duplicates Z: 87 64.692 2.109 0.942 0.746 0.953 0.558 CB 1.434 87 residues pruned to eliminate duplicates Z: 85 66.431 2.131 0.914 0.750 0.976 0.619 CB 1.456 85 residues pruned to eliminate duplicates Z: 23 37.517 2.247 0.777 0.856 0.955 0.773 CA 1.547 23 residues pruned to eliminate duplicates Z: 86 63.508 2.109 0.915 0.759 0.953 0.635 CB 1.422 86 residues pruned to eliminate duplicates Z: 40 44.811 2.123 0.835 0.753 0.949 0.821 CB 1.549 40 residues pruned to eliminate duplicates Z: 41 40.654 2.106 0.777 0.718 0.925 0.675 CB 1.525 41 residues pruned to eliminate duplicates Z: 40 43.419 2.125 0.859 0.747 0.923 0.769 CB 1.529 40 residues pruned to eliminate duplicates Z: 39 52.601 2.178 0.934 0.768 1.000 0.763 CB 1.598 39 residues pruned to eliminate duplicates Z: 21 44.592 2.274 0.913 0.919 0.950 0.800 CA 1.700 21 residues pruned to eliminate duplicates Z: 39 48.688 2.169 0.842 0.770 0.974 0.737 CB 1.598 39 residues pruned to eliminate duplicates Z: 39 45.777 2.174 0.819 0.764 0.947 0.658 CB 1.568 39 residues pruned to eliminate duplicates Z: 58 49.938 2.058 0.806 0.769 0.965 0.579 CB 1.454 58 residues pruned to eliminate duplicates Z: 87 62.660 2.093 0.883 0.751 0.965 0.686 CB 1.419 87 residues pruned to eliminate duplicates Z: 39 49.173 2.169 0.863 0.770 0.974 0.658 CB 1.596 39 residues pruned to eliminate duplicates Z: 57 49.264 2.086 0.862 0.745 0.929 0.679 CB 1.466 57 residues pruned to eliminate duplicates Z: 86 63.979 2.119 0.899 0.754 0.953 0.635 CB 1.443 86 residues pruned to eliminate duplicates Z: 23 46.114 2.219 1.070 0.907 0.909 0.727 CA 1.673 23 residues pruned to eliminate duplicates Z: 85 64.423 2.115 0.952 0.756 0.964 0.571 CB 1.405 86 residues pruned to eliminate duplicates Z: 22 50.448 2.260 1.130 0.921 0.952 0.619 CA 1.690 22 residues pruned to eliminate duplicates Z: 22 52.258 2.275 1.258 0.927 0.905 0.667 CA 1.718 22 residues pruned to eliminate duplicates Z: 80 67.503 2.142 0.917 0.761 0.949 0.570 CB 1.544 90 residues pruned to eliminate duplicates Z: 22 48.332 2.284 1.168 0.909 0.905 0.667 CA 1.671 22 residues pruned to eliminate duplicates Z: 10 5.709 1.682 0.270 0.309 1.000 0.667 CB 1.102 Z: 7 7.048 1.679 0.236 0.623 1.000 0.667 CB 1.235 6 residues pruned to eliminate duplicates Z: 8 5.386 1.648 0.182 0.630 0.857 0.429 CB 1.078 8 residues pruned to eliminate duplicates Z: 52 50.465 2.130 0.672 0.792 1.000 0.765 CB 1.536 63 residues pruned to eliminate duplicates Z: 51 51.769 2.155 0.685 0.803 1.000 0.780 CB 1.547 51 residues pruned to eliminate duplicates Z: 11 6.406 1.660 0.194 0.509 0.900 0.500 CB 1.125 Z: 39 32.991 2.070 0.527 0.774 0.947 0.658 CB 1.403 39 residues pruned to eliminate duplicates Z: 51 48.900 2.139 0.580 0.790 1.000 0.860 CB 1.586 62 residues pruned to eliminate duplicates Z: 50 51.451 2.174 0.685 0.805 0.980 0.837 CB 1.569 50 residues pruned to eliminate duplicates Z: 29 38.427 2.155 0.564 0.917 1.000 0.857 CB 1.521 29 residues pruned to eliminate duplicates Z: 52 49.838 2.130 0.680 0.796 0.980 0.745 CB 1.535 52 residues pruned to eliminate duplicates Z: 51 52.810 2.159 0.753 0.793 0.980 0.800 CB 1.558 51 residues pruned to eliminate duplicates Z: 52 50.293 2.139 0.717 0.796 0.961 0.765 CB 1.540 51 residues pruned to eliminate duplicates Z: 27 38.108 2.208 0.597 0.925 1.000 0.808 CB 1.488 27 residues pruned to eliminate duplicates Z: 50 52.877 2.177 0.737 0.808 0.980 0.755 CB 1.559 50 residues pruned to eliminate duplicates Z: 50 52.021 2.174 0.716 0.815 0.980 0.735 CB 1.547 51 residues pruned to eliminate duplicates Z: 30 37.809 2.194 0.679 0.896 0.966 0.690 CB 1.414 30 residues pruned to eliminate duplicates Z: 51 54.700 2.155 0.813 0.814 0.980 0.780 CB 1.538 51 residues pruned to eliminate duplicates Z: 29 43.732 2.215 0.803 0.922 1.000 0.607 CB 1.455 29 residues pruned to eliminate duplicates Z: 51 52.915 2.153 0.737 0.793 1.000 0.800 CB 1.548 51 residues pruned to eliminate duplicates Z: 50 50.849 2.168 0.768 0.811 0.939 0.714 CB 1.540 50 residues pruned to eliminate duplicates Z: 51 53.931 2.155 0.786 0.792 0.980 0.740 CB 1.565 51 residues pruned to eliminate duplicates Z: 44 57.066 2.205 0.926 0.834 0.977 0.744 CB 1.572 44 residues pruned to eliminate duplicates Z: 50 53.916 2.160 0.792 0.808 1.000 0.735 CB 1.521 50 residues pruned to eliminate duplicates Z: 30 43.862 2.181 0.873 0.907 0.966 0.690 CB 1.467 30 residues pruned to eliminate duplicates Z: 45 55.702 2.205 0.936 0.834 0.977 0.750 CB 1.509 45 residues pruned to eliminate duplicates Z: 50 50.104 2.165 0.708 0.806 0.980 0.673 CB 1.513 50 residues pruned to eliminate duplicates Z: 46 53.314 2.193 0.859 0.811 0.956 0.778 CB 1.556 46 residues pruned to eliminate duplicates Z: 50 49.589 2.150 0.775 0.805 0.959 0.653 CB 1.483 50 residues pruned to eliminate duplicates Z: 50 53.508 2.164 0.820 0.805 0.980 0.714 CB 1.517 50 residues pruned to eliminate duplicates Z: 48 53.741 2.188 0.832 0.819 0.957 0.681 CB 1.548 48 residues pruned to eliminate duplicates Z: 52 48.670 2.122 0.738 0.794 0.961 0.686 CB 1.486 52 residues pruned to eliminate duplicates Z: 51 51.579 2.142 0.793 0.808 0.980 0.680 CB 1.481 51 residues pruned to eliminate duplicates Z: 52 50.313 2.117 0.793 0.804 0.961 0.647 CB 1.482 52 residues pruned to eliminate duplicates Z: 52 51.226 2.099 0.804 0.780 0.980 0.765 CB 1.509 52 residues pruned to eliminate duplicates Z: 51 54.525 2.154 0.832 0.813 0.980 0.760 CB 1.518 51 residues pruned to eliminate duplicates Z: 48 50.358 2.135 0.897 0.795 0.957 0.617 CB 1.463 48 residues pruned to eliminate duplicates Z: 51 50.400 2.138 0.773 0.778 0.960 0.560 CB 1.532 51 residues pruned to eliminate duplicates Z: 51 56.033 2.149 0.937 0.779 0.960 0.800 CB 1.549 51 residues pruned to eliminate duplicates Z: 51 52.985 2.146 0.824 0.780 0.980 0.760 CB 1.526 51 residues pruned to eliminate duplicates Z: 50 52.193 2.165 0.828 0.800 0.959 0.571 CB 1.511 50 residues pruned to eliminate duplicates Z: 51 52.619 2.151 0.804 0.811 0.980 0.700 CB 1.492 51 residues pruned to eliminate duplicates Z: 49 53.395 2.154 0.867 0.791 0.979 0.604 CB 1.516 49 residues pruned to eliminate duplicates Z: 50 50.913 2.157 0.773 0.801 0.980 0.673 CB 1.493 50 residues pruned to eliminate duplicates Z: 50 53.558 2.170 0.769 0.807 0.980 0.673 CB 1.558 50 residues pruned to eliminate duplicates Z: 50 50.802 2.154 0.782 0.803 0.959 0.653 CB 1.513 50 residues pruned to eliminate duplicates Z: 45 53.151 2.216 0.886 0.829 0.932 0.659 CB 1.549 45 residues pruned to eliminate duplicates Z: 52 51.768 2.078 0.795 0.826 0.980 0.627 CB 1.495 52 residues pruned to eliminate duplicates 123 residues left after pruning, divided into chains as follows: A: 20 B: 103 CC for partial structure against native data = 46.04 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.537, Connect. = 0.751 for dens.mod. cycle 1 = 0.300, Contrast = 0.614, Connect. = 0.780 for dens.mod. cycle 2 = 0.300, Contrast = 0.724, Connect. = 0.803 for dens.mod. cycle 3 = 0.300, Contrast = 0.730, Connect. = 0.803 for dens.mod. cycle 4 = 0.300, Contrast = 0.741, Connect. = 0.804 for dens.mod. cycle 5 = 0.300, Contrast = 0.742, Connect. = 0.805 for dens.mod. cycle 6 = 0.300, Contrast = 0.747, Connect. = 0.805 for dens.mod. cycle 7 = 0.300, Contrast = 0.747, Connect. = 0.805 for dens.mod. cycle 8 = 0.300, Contrast = 0.748, Connect. = 0.806 for dens.mod. cycle 9 = 0.300, Contrast = 0.748, Connect. = 0.805 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 660 peaks > 0.5 sigma used to seed fragment search Space for about 185 unique residues taking solvent into account 143 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 22 44.392 2.249 1.211 0.949 0.952 0.524 CB 1.412 B: 24 35.872 2.120 0.771 0.878 0.913 0.826 CA 1.584 C: 22 46.592 2.286 1.052 0.949 1.000 0.667 CB 1.496 22 residues pruned to eliminate duplicates D: 21 41.898 2.294 0.879 0.912 0.900 0.850 CB 1.710 24 residues pruned to eliminate duplicates E: 29 41.891 2.192 0.792 0.888 1.000 0.679 CB 1.452 F: 22 42.486 2.292 0.917 0.942 1.000 0.810 CB 1.464 22 residues pruned to eliminate duplicates G: 22 36.057 2.268 0.639 0.950 1.000 0.905 CB 1.460 22 residues pruned to eliminate duplicates H: 23 43.421 2.228 0.988 0.935 1.000 0.773 CB 1.456 23 residues pruned to eliminate duplicates I: 22 41.769 2.270 0.944 0.940 1.000 0.714 CB 1.434 22 residues pruned to eliminate duplicates J: 22 42.702 2.268 0.949 0.940 1.000 0.762 CB 1.464 22 residues pruned to eliminate duplicates K: 23 36.074 2.171 0.722 0.945 1.000 0.909 CB 1.424 23 residues pruned to eliminate duplicates L: 22 38.135 2.241 0.628 0.905 0.952 0.857 CA 1.705 22 residues pruned to eliminate duplicates M: 21 31.798 2.251 0.329 0.933 1.000 0.950 CA 1.658 22 residues pruned to eliminate duplicates N: 22 32.953 2.251 0.553 0.907 0.905 0.857 CA 1.616 22 residues pruned to eliminate duplicates O: 39 44.153 2.152 0.752 0.780 0.947 0.737 CB 1.566 20 residues pruned to eliminate duplicates P: 29 42.876 2.177 0.783 0.910 1.000 0.679 CB 1.480 29 residues pruned to eliminate duplicates Q: 22 35.100 2.261 0.678 0.938 0.952 0.905 CB 1.474 22 residues pruned to eliminate duplicates R: 30 35.924 2.148 0.761 0.900 0.897 0.483 CB 1.405 30 residues pruned to eliminate duplicates S: 22 43.971 2.163 1.135 0.922 0.905 0.524 CB 1.615 21 residues pruned to eliminate duplicates T: 29 32.191 2.087 0.630 0.904 0.929 0.607 CB 1.372 29 residues pruned to eliminate duplicates U: 28 39.819 2.126 0.867 0.917 0.926 0.630 CB 1.472 28 residues pruned to eliminate duplicates V: 21 46.077 2.281 0.952 0.934 0.950 0.650 CA 1.699 21 residues pruned to eliminate duplicates W: 23 42.578 2.166 1.008 0.909 0.909 0.727 CA 1.629 23 residues pruned to eliminate duplicates X: 13 30.061 2.123 0.837 0.885 1.000 0.750 CA 1.606 Y: 29 42.645 2.145 0.808 0.921 1.000 0.607 CB 1.462 29 residues pruned to eliminate duplicates Z: 22 35.087 2.226 0.640 0.900 0.905 0.905 CA 1.656 22 residues pruned to eliminate duplicates Z: 23 33.954 2.148 0.684 0.941 1.000 0.864 CB 1.389 23 residues pruned to eliminate duplicates Z: 21 39.420 2.256 0.970 0.921 0.900 0.700 CB 1.551 21 residues pruned to eliminate duplicates Z: 15 25.414 2.027 0.791 0.872 0.929 0.643 CB 1.469 14 residues pruned to eliminate duplicates Z: 14 22.876 2.156 0.672 0.885 0.846 0.769 CA 1.501 14 residues pruned to eliminate duplicates Z: 14 27.813 2.120 0.788 0.915 0.923 0.769 CA 1.558 14 residues pruned to eliminate duplicates Z: 14 17.234 2.111 0.307 0.855 0.846 0.846 CA 1.511 14 residues pruned to eliminate duplicates Z: 28 35.126 2.144 0.544 0.898 1.000 0.778 CB 1.461 29 residues pruned to eliminate duplicates Z: 29 41.471 2.198 0.772 0.892 0.964 0.786 CB 1.499 28 residues pruned to eliminate duplicates Z: 14 20.025 2.130 0.402 0.903 0.923 0.846 CA 1.436 14 residues pruned to eliminate duplicates Z: 23 20.959 1.976 0.549 0.608 0.909 0.727 CB 1.449 23 residues pruned to eliminate duplicates Z: 29 35.435 2.142 0.639 0.915 0.929 0.607 CB 1.451 29 residues pruned to eliminate duplicates Z: 21 32.981 2.190 0.908 0.854 0.950 0.350 CB 1.372 21 residues pruned to eliminate duplicates Z: 41 49.809 2.164 0.735 0.888 0.975 0.750 CB 1.550 43 residues pruned to eliminate duplicates Z: 29 39.724 2.175 0.644 0.933 1.000 0.821 CB 1.465 29 residues pruned to eliminate duplicates Z: 30 38.061 2.112 0.740 0.884 1.000 0.621 CB 1.390 30 residues pruned to eliminate duplicates Z: 23 42.064 2.196 0.914 0.902 0.909 0.545 CA 1.675 23 residues pruned to eliminate duplicates Z: 22 47.549 2.233 1.063 0.896 0.952 0.571 CB 1.694 24 residues pruned to eliminate duplicates Z: 14 24.282 2.120 0.613 0.886 0.923 0.923 CA 1.539 14 residues pruned to eliminate duplicates Z: 22 36.683 2.269 0.698 0.938 1.000 0.952 CB 1.445 22 residues pruned to eliminate duplicates Z: 13 24.438 2.237 0.630 0.870 0.917 0.833 CA 1.541 13 residues pruned to eliminate duplicates Z: 28 39.184 2.181 0.748 0.918 0.963 0.593 CB 1.449 28 residues pruned to eliminate duplicates Z: 17 20.547 1.876 0.433 0.882 1.000 0.688 CB 1.382 Z: 22 38.526 2.265 0.635 0.931 1.000 0.905 CA 1.587 22 residues pruned to eliminate duplicates Z: 16 20.033 1.927 0.536 0.900 0.933 0.733 CB 1.337 16 residues pruned to eliminate duplicates Z: 22 37.713 2.245 0.834 0.924 1.000 0.857 CB 1.404 22 residues pruned to eliminate duplicates Z: 22 36.486 2.263 0.757 0.936 0.952 0.810 CB 1.464 22 residues pruned to eliminate duplicates Z: 60 53.476 2.095 0.698 0.802 0.983 0.729 CB 1.529 80 residues pruned to eliminate duplicates Z: 22 49.601 2.242 1.008 0.920 0.952 0.524 CB 1.778 22 residues pruned to eliminate duplicates Z: 16 18.868 1.928 0.480 0.875 0.933 0.800 CB 1.330 17 residues pruned to eliminate duplicates Z: 15 23.101 1.941 0.741 0.843 0.929 0.429 CB 1.464 Z: 29 29.591 2.140 0.359 0.909 0.964 0.786 CB 1.415 29 residues pruned to eliminate duplicates Z: 28 42.492 2.169 0.878 0.918 1.000 0.593 CB 1.416 28 residues pruned to eliminate duplicates Z: 23 45.330 2.165 1.162 0.914 0.909 0.500 CB 1.606 23 residues pruned to eliminate duplicates Z: 15 23.702 1.973 0.698 0.846 1.000 0.714 CB 1.405 16 residues pruned to eliminate duplicates Z: 8 9.390 1.981 0.082 0.758 1.000 0.714 CB 1.316 Z: 22 43.805 2.254 1.076 0.957 1.000 0.619 CB 1.402 22 residues pruned to eliminate duplicates Z: 12 30.924 2.330 0.887 0.908 0.909 0.818 CA 1.657 15 residues pruned to eliminate duplicates Z: 17 23.834 1.862 0.901 0.895 1.000 0.625 CB 1.207 15 residues pruned to eliminate duplicates Z: 29 36.039 2.143 0.585 0.935 0.964 0.571 CB 1.450 29 residues pruned to eliminate duplicates Z: 8 9.953 1.998 0.267 0.728 0.857 0.429 CB 1.412 7 residues pruned to eliminate duplicates Z: 9 10.421 1.861 0.258 0.667 0.875 0.750 CA 1.541 9 residues pruned to eliminate duplicates Z: 17 24.452 1.900 0.880 0.895 0.938 0.688 CB 1.309 17 residues pruned to eliminate duplicates Z: 17 17.581 1.837 0.328 0.848 1.000 0.812 CB 1.337 15 residues pruned to eliminate duplicates Z: 25 39.331 2.168 1.216 0.835 0.917 0.542 CB 1.365 25 residues pruned to eliminate duplicates Z: 49 40.967 2.056 0.708 0.732 0.958 0.562 CB 1.427 49 residues pruned to eliminate duplicates Z: 21 37.231 2.233 0.679 0.910 0.950 0.900 CA 1.658 21 residues pruned to eliminate duplicates Z: 22 44.659 2.238 1.074 0.938 1.000 0.381 CB 1.461 22 residues pruned to eliminate duplicates Z: 9 13.455 1.990 0.388 0.674 1.000 0.375 CA 1.468 9 residues pruned to eliminate duplicates Z: 10 12.012 1.698 0.543 0.892 0.889 0.889 N 1.235 Z: 30 33.702 2.125 0.464 0.918 1.000 0.552 CB 1.419 30 residues pruned to eliminate duplicates Z: 21 46.524 2.264 1.245 0.905 0.900 0.400 CB 1.619 21 residues pruned to eliminate duplicates Z: 10 13.268 1.788 0.638 0.766 0.889 0.667 CB 1.342 8 residues pruned to eliminate duplicates Z: 9 13.678 1.778 0.467 0.893 1.000 1.000 CB 1.331 10 residues pruned to eliminate duplicates Z: 41 49.279 2.169 0.720 0.866 0.975 0.700 CB 1.569 41 residues pruned to eliminate duplicates Z: 29 40.676 2.184 0.715 0.910 0.964 0.750 CB 1.510 29 residues pruned to eliminate duplicates Z: 15 23.906 1.976 0.846 0.906 0.929 0.714 CB 1.342 15 residues pruned to eliminate duplicates Z: 22 36.868 2.230 0.709 0.921 1.000 0.381 CB 1.486 22 residues pruned to eliminate duplicates Z: 28 34.564 2.162 0.611 0.905 0.963 0.741 CB 1.411 28 residues pruned to eliminate duplicates Z: 16 21.495 1.919 0.569 0.892 1.000 0.800 CB 1.324 17 residues pruned to eliminate duplicates Z: 10 12.879 1.707 0.484 0.886 1.000 0.778 N 1.223 10 residues pruned to eliminate duplicates Z: 18 16.764 1.919 0.576 0.873 0.882 0.412 CB 1.110 18 residues pruned to eliminate duplicates Z: 24 40.769 2.109 0.971 0.874 0.913 0.652 CA 1.630 24 residues pruned to eliminate duplicates Z: 28 27.568 2.031 0.453 0.876 0.926 0.667 CB 1.411 28 residues pruned to eliminate duplicates Z: 14 26.107 2.170 0.709 0.845 1.000 0.769 CB 1.451 14 residues pruned to eliminate duplicates Z: 29 42.100 2.118 0.866 0.941 0.964 0.643 CB 1.448 29 residues pruned to eliminate duplicates Z: 28 38.599 2.122 0.761 0.930 0.963 0.667 CB 1.443 28 residues pruned to eliminate duplicates Z: 9 11.472 1.840 0.269 0.698 1.000 0.250 CB 1.451 9 residues pruned to eliminate duplicates Z: 30 30.782 2.106 0.423 0.908 0.931 0.828 CB 1.455 30 residues pruned to eliminate duplicates Z: 16 17.787 1.899 0.443 0.852 1.000 0.800 CB 1.240 16 residues pruned to eliminate duplicates Z: 11 11.209 1.568 0.591 0.778 1.000 0.700 CB 1.112 9 residues pruned to eliminate duplicates Z: 8 6.517 1.954 0.298 0.813 1.000 0.714 CB 0.740 8 residues pruned to eliminate duplicates Z: 23 44.801 2.168 1.052 0.906 0.909 0.636 CA 1.680 23 residues pruned to eliminate duplicates Z: 13 12.969 1.717 0.290 0.891 0.917 0.833 CB 1.326 13 residues pruned to eliminate duplicates Z: 25 45.162 2.221 1.117 0.898 1.000 0.667 CB 1.402 22 residues pruned to eliminate duplicates Z: 29 30.535 2.077 0.507 0.893 0.964 0.679 CB 1.373 29 residues pruned to eliminate duplicates Z: 30 36.986 2.123 0.647 0.913 1.000 0.655 CB 1.390 30 residues pruned to eliminate duplicates Z: 17 16.146 1.835 0.251 0.902 1.000 0.875 CB 1.254 17 residues pruned to eliminate duplicates Z: 31 22.878 1.902 0.514 0.755 1.000 0.567 CB 1.156 31 residues pruned to eliminate duplicates Z: 28 32.624 2.092 0.405 0.932 1.000 0.889 CB 1.491 28 residues pruned to eliminate duplicates Z: 17 32.493 2.232 0.960 0.858 0.938 0.562 CB 1.458 17 residues pruned to eliminate duplicates Z: 28 33.374 2.105 0.489 0.923 0.963 0.852 CB 1.496 28 residues pruned to eliminate duplicates Z: 22 30.823 2.255 0.467 0.930 1.000 0.905 CB 1.422 22 residues pruned to eliminate duplicates Z: 14 28.567 2.100 0.873 0.937 0.923 0.615 CA 1.519 13 residues pruned to eliminate duplicates Z: 29 20.573 1.788 0.580 0.689 0.893 0.607 CB 1.296 30 residues pruned to eliminate duplicates Z: 25 38.533 2.155 0.667 0.960 1.000 0.833 CB 1.500 25 residues pruned to eliminate duplicates Z: 9 16.783 1.731 0.725 0.886 1.000 0.750 CB 1.433 11 residues pruned to eliminate duplicates Z: 10 14.015 1.698 0.530 0.784 1.000 0.444 CB 1.400 10 residues pruned to eliminate duplicates Z: 7 4.233 1.494 0.145 0.536 1.000 0.500 CB 0.975 7 residues pruned to eliminate duplicates Z: 17 24.979 2.033 0.908 0.691 0.938 0.688 CA 1.442 17 residues pruned to eliminate duplicates Z: 24 25.221 2.026 0.622 0.608 0.957 0.435 CB 1.510 52 residues pruned to eliminate duplicates Z: 16 19.645 2.024 0.742 0.735 0.933 0.467 CB 1.248 16 residues pruned to eliminate duplicates Z: 28 32.647 2.179 0.516 0.909 0.963 0.778 CB 1.402 28 residues pruned to eliminate duplicates Z: 9 17.151 2.023 0.576 0.703 1.000 0.625 CA 1.580 9 residues pruned to eliminate duplicates Z: 22 29.858 2.241 0.364 0.944 1.000 0.952 CB 1.476 22 residues pruned to eliminate duplicates Z: 66 45.718 2.023 0.705 0.691 0.954 0.677 CB 1.447 66 residues pruned to eliminate duplicates Z: 19 43.284 2.378 0.934 0.934 1.000 0.778 CB 1.547 19 residues pruned to eliminate duplicates Z: 29 32.978 2.153 0.590 0.921 0.893 0.821 CB 1.435 29 residues pruned to eliminate duplicates Z: 21 13.866 1.797 0.414 0.683 0.900 0.700 CB 1.146 21 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 22 34.969 2.287 0.552 0.927 1.000 0.857 CB 1.507 22 residues pruned to eliminate duplicates Z: 85 59.980 2.126 0.677 0.748 0.976 0.774 CB 1.507 94 residues pruned to eliminate duplicates Z: 22 38.889 2.280 0.784 0.944 1.000 0.667 CB 1.445 22 residues pruned to eliminate duplicates Z: 28 33.652 2.220 0.606 0.806 0.963 0.630 CB 1.445 28 residues pruned to eliminate duplicates Z: 86 61.916 2.117 0.714 0.764 0.976 0.729 CB 1.500 86 residues pruned to eliminate duplicates Z: 22 36.893 2.251 0.793 0.921 1.000 0.667 CB 1.404 22 residues pruned to eliminate duplicates Z: 85 65.845 2.130 0.854 0.748 0.964 0.667 CB 1.511 84 residues pruned to eliminate duplicates Z: 23 42.754 2.235 0.990 0.925 1.000 0.727 CB 1.438 23 residues pruned to eliminate duplicates Z: 30 36.973 2.132 0.931 0.761 0.966 0.655 CB 1.370 30 residues pruned to eliminate duplicates Z: 86 60.095 2.109 0.781 0.727 0.965 0.659 CB 1.466 86 residues pruned to eliminate duplicates Z: 43 44.169 2.124 0.809 0.784 0.976 0.667 CB 1.415 43 residues pruned to eliminate duplicates Z: 22 44.263 2.277 1.048 0.936 1.000 0.524 CB 1.442 22 residues pruned to eliminate duplicates Z: 22 46.061 2.278 1.059 0.944 1.000 0.524 CB 1.484 22 residues pruned to eliminate duplicates Z: 85 62.359 2.115 0.809 0.752 0.964 0.714 CB 1.473 85 residues pruned to eliminate duplicates Z: 22 44.628 2.276 1.091 0.936 1.000 0.714 CB 1.425 22 residues pruned to eliminate duplicates Z: 45 40.379 2.086 0.784 0.711 0.955 0.568 CB 1.415 45 residues pruned to eliminate duplicates Z: 24 43.300 2.283 1.031 0.828 1.000 0.478 CB 1.466 24 residues pruned to eliminate duplicates Z: 84 66.050 2.126 0.896 0.730 0.976 0.711 CB 1.499 84 residues pruned to eliminate duplicates Z: 34 39.593 2.131 0.990 0.706 1.000 0.758 CB 1.347 34 residues pruned to eliminate duplicates Z: 29 40.459 2.178 1.135 0.790 0.964 0.500 CB 1.322 29 residues pruned to eliminate duplicates Z: 45 40.213 2.101 0.799 0.778 0.955 0.568 CB 1.315 45 residues pruned to eliminate duplicates Z: 87 59.142 2.111 0.792 0.744 0.930 0.640 CB 1.457 87 residues pruned to eliminate duplicates Z: 27 23.691 1.858 0.601 0.759 0.962 0.654 CB 1.290 27 residues pruned to eliminate duplicates Z: 29 22.364 1.785 0.598 0.742 0.964 0.714 CB 1.237 29 residues pruned to eliminate duplicates Z: 19 19.076 1.897 0.435 0.764 0.944 0.778 CB 1.382 19 residues pruned to eliminate duplicates Z: 86 62.515 2.109 0.843 0.754 0.953 0.612 CB 1.460 86 residues pruned to eliminate duplicates Z: 86 62.263 2.126 0.787 0.760 0.965 0.706 CB 1.463 85 residues pruned to eliminate duplicates Z: 16 23.121 1.945 0.887 0.896 0.933 0.533 CB 1.248 16 residues pruned to eliminate duplicates Z: 59 47.306 2.060 0.695 0.738 0.948 0.741 CB 1.516 59 residues pruned to eliminate duplicates Z: 44 47.697 2.132 0.950 0.813 0.977 0.581 CB 1.364 44 residues pruned to eliminate duplicates Z: 57 51.752 2.092 0.847 0.753 0.946 0.643 CB 1.509 57 residues pruned to eliminate duplicates Z: 17 20.556 1.908 0.758 0.870 0.938 0.500 CB 1.193 17 residues pruned to eliminate duplicates Z: 87 62.733 2.114 0.897 0.758 0.942 0.651 CB 1.423 87 residues pruned to eliminate duplicates Z: 71 44.476 2.014 0.716 0.682 0.929 0.614 CB 1.402 71 residues pruned to eliminate duplicates Z: 84 69.490 2.146 0.991 0.753 0.964 0.639 CB 1.478 86 residues pruned to eliminate duplicates Z: 15 27.321 2.000 0.937 0.933 1.000 0.857 CB 1.316 15 residues pruned to eliminate duplicates Z: 86 68.202 2.117 0.929 0.760 0.976 0.624 CB 1.473 84 residues pruned to eliminate duplicates Z: 18 25.890 1.904 0.849 0.823 1.000 0.588 CB 1.348 18 residues pruned to eliminate duplicates Z: 86 63.669 2.131 0.851 0.764 0.953 0.718 CB 1.454 86 residues pruned to eliminate duplicates Z: 53 37.098 2.003 0.783 0.713 0.923 0.519 CB 1.287 53 residues pruned to eliminate duplicates Z: 40 47.877 2.163 0.826 0.768 0.949 0.795 CB 1.613 40 residues pruned to eliminate duplicates Z: 41 45.376 2.117 0.762 0.744 0.975 0.675 CB 1.585 41 residues pruned to eliminate duplicates Z: 39 46.905 2.185 0.784 0.766 0.947 0.737 CB 1.627 39 residues pruned to eliminate duplicates Z: 40 44.066 2.129 0.741 0.748 0.949 0.744 CB 1.608 40 residues pruned to eliminate duplicates Z: 40 42.195 2.137 0.686 0.737 0.949 0.718 CB 1.597 40 residues pruned to eliminate duplicates Z: 40 48.643 2.133 0.847 0.762 0.974 0.769 CB 1.608 40 residues pruned to eliminate duplicates Z: 39 48.759 2.189 0.750 0.779 1.000 0.737 CB 1.615 39 residues pruned to eliminate duplicates Z: 10 13.199 1.695 0.685 0.851 0.889 0.556 CB 1.283 10 residues pruned to eliminate duplicates Z: 39 51.376 2.193 0.879 0.780 0.974 0.789 CB 1.622 39 residues pruned to eliminate duplicates Z: 19 19.326 1.880 0.541 0.691 0.944 0.667 CB 1.397 19 residues pruned to eliminate duplicates Z: 60 46.234 2.037 0.756 0.731 0.949 0.678 CB 1.440 60 residues pruned to eliminate duplicates Z: 39 45.038 2.184 0.672 0.771 0.974 0.816 CB 1.616 39 residues pruned to eliminate duplicates Z: 39 47.826 2.189 0.783 0.767 0.974 0.711 CB 1.611 39 residues pruned to eliminate duplicates Z: 39 47.554 2.185 0.779 0.767 0.974 0.789 CB 1.608 39 residues pruned to eliminate duplicates Z: 39 48.258 2.189 0.841 0.765 0.947 0.763 CB 1.620 39 residues pruned to eliminate duplicates Z: 39 50.619 2.184 0.914 0.770 0.947 0.737 CB 1.632 39 residues pruned to eliminate duplicates Z: 39 49.229 2.173 0.862 0.776 0.974 0.842 CB 1.589 39 residues pruned to eliminate duplicates Z: 40 47.275 2.155 0.825 0.758 0.949 0.769 CB 1.613 40 residues pruned to eliminate duplicates Z: 39 48.388 2.179 0.834 0.758 0.974 0.816 CB 1.603 39 residues pruned to eliminate duplicates Z: 40 45.622 2.139 0.803 0.744 0.949 0.667 CB 1.605 40 residues pruned to eliminate duplicates Z: 39 53.905 2.195 0.995 0.768 0.974 0.789 CB 1.618 39 residues pruned to eliminate duplicates Z: 22 35.043 2.257 0.477 0.909 0.952 0.905 CA 1.709 22 residues pruned to eliminate duplicates Z: 40 48.698 2.130 0.942 0.755 0.949 0.744 CB 1.584 40 residues pruned to eliminate duplicates Z: 39 53.696 2.202 0.992 0.784 0.974 0.711 CB 1.589 39 residues pruned to eliminate duplicates Z: 57 50.501 2.086 0.880 0.750 0.946 0.714 CB 1.454 57 residues pruned to eliminate duplicates Z: 40 50.303 2.154 0.859 0.765 1.000 0.769 CB 1.590 40 residues pruned to eliminate duplicates Z: 40 47.490 2.149 0.831 0.755 0.974 0.615 CB 1.581 40 residues pruned to eliminate duplicates Z: 87 63.070 2.102 0.885 0.735 0.953 0.605 CB 1.458 87 residues pruned to eliminate duplicates Z: 40 45.512 2.133 0.881 0.722 0.923 0.641 CB 1.611 40 residues pruned to eliminate duplicates Z: 39 52.078 2.187 0.901 0.773 1.000 0.553 CB 1.596 39 residues pruned to eliminate duplicates Z: 41 47.442 2.109 0.880 0.750 0.975 0.575 CB 1.552 41 residues pruned to eliminate duplicates Z: 39 50.563 2.186 0.901 0.769 0.974 0.605 CB 1.597 39 residues pruned to eliminate duplicates Z: 39 50.622 2.178 0.875 0.771 0.974 0.579 CB 1.625 39 residues pruned to eliminate duplicates Z: 59 47.193 2.047 0.819 0.721 0.931 0.621 CB 1.465 59 residues pruned to eliminate duplicates Z: 39 50.688 2.200 0.926 0.753 0.974 0.632 CB 1.591 39 residues pruned to eliminate duplicates Z: 39 50.631 2.194 0.905 0.774 0.974 0.711 CB 1.584 39 residues pruned to eliminate duplicates Z: 39 54.257 2.188 0.971 0.772 0.974 0.605 CB 1.648 39 residues pruned to eliminate duplicates Z: 39 54.994 2.180 1.025 0.780 0.974 0.500 CB 1.622 39 residues pruned to eliminate duplicates Z: 41 51.841 2.105 0.969 0.786 0.975 0.625 CB 1.577 41 residues pruned to eliminate duplicates Z: 42 51.769 2.076 1.037 0.781 0.976 0.610 CB 1.529 42 residues pruned to eliminate duplicates Z: 44 45.678 2.041 0.921 0.758 0.953 0.628 CB 1.482 44 residues pruned to eliminate duplicates Z: 40 45.260 2.162 0.802 0.750 0.949 0.769 CB 1.569 15 residues pruned to eliminate duplicates Z: 24 33.746 2.204 0.590 0.861 0.957 0.739 CB 1.542 24 residues pruned to eliminate duplicates Z: 49 43.015 2.105 0.692 0.716 0.938 0.688 CB 1.530 38 residues pruned to eliminate duplicates Z: 25 38.818 2.229 0.723 0.900 1.000 0.708 CB 1.474 25 residues pruned to eliminate duplicates Z: 44 53.618 2.190 0.779 0.833 1.000 0.791 CB 1.575 49 residues pruned to eliminate duplicates Z: 29 38.723 2.126 0.725 0.901 1.000 0.643 CB 1.425 29 residues pruned to eliminate duplicates Z: 48 52.161 2.155 0.811 0.816 0.979 0.702 CB 1.514 48 residues pruned to eliminate duplicates Z: 41 44.960 2.187 0.734 0.873 0.875 0.675 CB 1.560 41 residues pruned to eliminate duplicates Z: 45 51.117 2.147 0.795 0.806 1.000 0.614 CB 1.531 45 residues pruned to eliminate duplicates Z: 51 45.446 2.092 0.661 0.757 0.980 0.560 CB 1.501 51 residues pruned to eliminate duplicates Z: 52 46.564 2.077 0.731 0.769 0.961 0.706 CB 1.487 45 residues pruned to eliminate duplicates Z: 29 38.938 2.133 0.695 0.904 1.000 0.643 CB 1.450 29 residues pruned to eliminate duplicates Z: 51 45.861 2.082 0.683 0.762 0.980 0.680 CB 1.498 51 residues pruned to eliminate duplicates Z: 51 48.200 2.086 0.709 0.795 1.000 0.580 CB 1.477 51 residues pruned to eliminate duplicates Z: 51 48.088 2.097 0.723 0.787 0.980 0.680 CB 1.492 51 residues pruned to eliminate duplicates Z: 51 47.320 2.101 0.732 0.790 0.960 0.720 CB 1.485 51 residues pruned to eliminate duplicates Z: 51 50.181 2.105 0.780 0.786 0.980 0.740 CB 1.502 51 residues pruned to eliminate duplicates Z: 45 53.123 2.179 0.786 0.834 0.977 0.705 CB 1.578 45 residues pruned to eliminate duplicates Z: 51 50.593 2.109 0.753 0.788 1.000 0.620 CB 1.503 51 residues pruned to eliminate duplicates Z: 50 50.703 2.112 0.807 0.785 0.980 0.694 CB 1.508 50 residues pruned to eliminate duplicates Z: 32 34.964 2.048 0.736 0.878 0.935 0.581 CB 1.371 32 residues pruned to eliminate duplicates Z: 51 50.373 2.105 0.751 0.788 1.000 0.700 CB 1.501 51 residues pruned to eliminate duplicates Z: 45 50.246 2.164 0.807 0.813 0.977 0.705 CB 1.510 45 residues pruned to eliminate duplicates Z: 50 49.396 2.110 0.818 0.789 0.959 0.531 CB 1.487 50 residues pruned to eliminate duplicates Z: 48 45.740 2.114 0.790 0.793 0.936 0.596 CB 1.457 48 residues pruned to eliminate duplicates Z: 49 50.284 2.109 0.846 0.795 0.958 0.583 CB 1.502 49 residues pruned to eliminate duplicates Z: 44 54.266 2.197 0.871 0.827 0.977 0.605 CB 1.553 44 residues pruned to eliminate duplicates Z: 13 21.987 2.160 0.432 0.853 1.000 0.750 CA 1.516 13 residues pruned to eliminate duplicates Z: 47 53.039 2.160 0.824 0.810 1.000 0.652 CB 1.515 47 residues pruned to eliminate duplicates Z: 44 54.090 2.199 0.854 0.826 0.977 0.605 CB 1.561 44 residues pruned to eliminate duplicates Z: 14 28.135 2.135 0.850 0.893 0.923 0.769 CA 1.536 14 residues pruned to eliminate duplicates Z: 50 52.162 2.112 0.827 0.789 1.000 0.531 CB 1.498 50 residues pruned to eliminate duplicates Z: 15 23.963 2.008 0.732 0.873 1.000 0.857 CA 1.341 15 residues pruned to eliminate duplicates Z: 50 50.170 2.109 0.822 0.804 0.980 0.531 CB 1.460 50 residues pruned to eliminate duplicates Z: 51 43.681 2.064 0.815 0.760 0.940 0.460 CB 1.392 51 residues pruned to eliminate duplicates Z: 51 52.543 2.113 0.845 0.778 1.000 0.640 CB 1.491 51 residues pruned to eliminate duplicates 137 residues left after pruning, divided into chains as follows: A: 86 B: 51 CC for partial structure against native data = 49.60 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.514, Connect. = 0.753 for dens.mod. cycle 1 = 0.300, Contrast = 0.588, Connect. = 0.782 for dens.mod. cycle 2 = 0.300, Contrast = 0.698, Connect. = 0.805 for dens.mod. cycle 3 = 0.300, Contrast = 0.707, Connect. = 0.804 for dens.mod. cycle 4 = 0.300, Contrast = 0.719, Connect. = 0.805 for dens.mod. cycle 5 = 0.300, Contrast = 0.723, Connect. = 0.805 for dens.mod. cycle 6 = 0.300, Contrast = 0.730, Connect. = 0.806 for dens.mod. cycle 7 = 0.300, Contrast = 0.733, Connect. = 0.806 for dens.mod. cycle 8 = 0.300, Contrast = 0.735, Connect. = 0.806 for dens.mod. cycle 9 = 0.300, Contrast = 0.737, Connect. = 0.806 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 652 peaks > 0.5 sigma used to seed fragment search Space for about 185 unique residues taking solvent into account 150 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 23 37.266 2.187 0.744 0.891 0.955 0.773 CA 1.568 B: 25 41.061 2.102 0.828 0.902 0.958 0.792 CA 1.623 23 residues pruned to eliminate duplicates C: 23 45.966 2.152 1.137 0.918 1.000 0.909 CB 1.503 D: 21 39.434 2.273 0.732 0.899 0.950 0.850 CA 1.685 21 residues pruned to eliminate duplicates E: 23 41.594 2.178 1.143 0.912 0.909 0.636 CB 1.480 23 residues pruned to eliminate duplicates F: 22 31.241 2.224 0.454 0.947 1.000 0.857 CB 1.457 22 residues pruned to eliminate duplicates G: 22 39.260 2.267 0.741 0.910 0.905 0.857 CA 1.702 23 residues pruned to eliminate duplicates H: 23 42.170 2.157 1.045 0.934 1.000 0.773 CB 1.422 23 residues pruned to eliminate duplicates I: 22 38.312 2.261 0.745 0.945 1.000 0.905 CB 1.466 22 residues pruned to eliminate duplicates J: 23 45.024 2.212 1.005 0.921 1.000 0.636 CB 1.523 23 residues pruned to eliminate duplicates K: 23 39.622 2.244 0.911 0.921 0.955 0.727 CB 1.453 23 residues pruned to eliminate duplicates L: 23 30.472 2.188 0.473 0.905 0.909 0.864 CA 1.577 23 residues pruned to eliminate duplicates M: 29 41.912 2.193 0.909 0.923 0.929 0.571 CB 1.431 N: 19 55.285 2.405 1.149 0.954 0.944 0.889 CB 1.837 20 residues pruned to eliminate duplicates O: 40 42.179 2.097 0.921 0.757 0.846 0.692 CB 1.576 22 residues pruned to eliminate duplicates P: 19 52.148 2.396 1.135 0.929 0.944 0.611 CB 1.781 19 residues pruned to eliminate duplicates Q: 23 29.875 2.130 0.491 0.911 0.955 0.818 CA 1.489 23 residues pruned to eliminate duplicates R: 28 38.352 2.214 0.642 0.917 0.963 0.630 CB 1.488 29 residues pruned to eliminate duplicates S: 30 41.773 2.187 0.851 0.881 0.966 0.586 CB 1.436 30 residues pruned to eliminate duplicates T: 28 43.276 2.209 0.894 0.920 0.963 0.481 CB 1.455 28 residues pruned to eliminate duplicates U: 23 41.100 2.202 0.888 0.892 0.909 0.636 CA 1.665 23 residues pruned to eliminate duplicates V: 23 38.322 2.167 0.896 0.928 1.000 0.682 CB 1.393 23 residues pruned to eliminate duplicates W: 22 42.446 2.264 0.870 0.916 0.905 0.667 CA 1.708 22 residues pruned to eliminate duplicates X: 27 41.458 2.231 0.824 0.921 0.962 0.731 CB 1.462 27 residues pruned to eliminate duplicates Y: 22 40.598 2.271 0.941 0.933 0.952 0.524 CB 1.473 22 residues pruned to eliminate duplicates Z: 13 32.061 2.203 0.922 0.926 1.000 0.833 CA 1.534 Z: 14 28.164 2.102 0.872 0.916 0.923 0.846 CA 1.518 14 residues pruned to eliminate duplicates Z: 28 40.323 2.196 0.921 0.912 0.926 0.519 CB 1.407 28 residues pruned to eliminate duplicates Z: 23 38.968 2.243 0.877 0.905 0.955 0.818 CB 1.471 23 residues pruned to eliminate duplicates Z: 14 25.743 2.118 0.767 0.868 0.923 0.692 CA 1.511 14 residues pruned to eliminate duplicates Z: 15 20.725 1.972 0.565 0.865 0.929 0.857 CA 1.416 13 residues pruned to eliminate duplicates Z: 30 37.390 2.127 0.767 0.907 0.966 0.724 CB 1.360 30 residues pruned to eliminate duplicates Z: 22 46.522 2.255 1.031 0.927 0.905 0.714 CA 1.717 22 residues pruned to eliminate duplicates Z: 13 32.324 2.142 0.921 0.903 1.000 0.667 CA 1.617 14 residues pruned to eliminate duplicates Z: 29 45.367 2.103 0.920 0.919 1.000 0.571 CB 1.495 29 residues pruned to eliminate duplicates Z: 29 32.381 2.120 0.473 0.933 0.929 0.750 CB 1.473 29 residues pruned to eliminate duplicates Z: 23 41.465 2.190 0.970 0.866 0.909 0.636 CA 1.651 23 residues pruned to eliminate duplicates Z: 23 34.751 2.156 0.823 0.905 0.955 0.682 CB 1.406 23 residues pruned to eliminate duplicates Z: 24 23.797 2.025 0.649 0.582 0.913 0.696 CB 1.505 24 residues pruned to eliminate duplicates Z: 29 36.345 2.088 0.649 0.923 0.964 0.679 CB 1.454 29 residues pruned to eliminate duplicates Z: 22 36.973 2.238 0.810 0.929 1.000 0.619 CB 1.393 22 residues pruned to eliminate duplicates Z: 15 22.593 2.007 0.723 0.850 0.929 0.786 CA 1.393 15 residues pruned to eliminate duplicates Z: 15 21.935 1.958 0.533 0.902 1.000 0.857 CB 1.393 Z: 15 18.604 1.974 0.484 0.848 0.929 0.857 CA 1.357 15 residues pruned to eliminate duplicates Z: 30 38.001 2.158 0.864 0.883 0.897 0.655 CB 1.414 30 residues pruned to eliminate duplicates Z: 13 26.565 2.135 0.647 0.905 1.000 0.917 CA 1.552 13 residues pruned to eliminate duplicates Z: 31 41.128 2.119 0.782 0.891 0.967 0.633 CB 1.479 31 residues pruned to eliminate duplicates Z: 23 43.333 2.170 1.114 0.946 1.000 0.591 CB 1.392 23 residues pruned to eliminate duplicates Z: 23 37.464 2.183 0.788 0.907 0.909 0.818 CA 1.600 23 residues pruned to eliminate duplicates Z: 23 31.940 2.148 0.593 0.873 0.955 0.818 CA 1.519 23 residues pruned to eliminate duplicates Z: 28 40.911 2.211 0.763 0.907 0.963 0.815 CB 1.490 28 residues pruned to eliminate duplicates Z: 18 19.280 1.846 0.563 0.865 0.941 0.765 CB 1.262 16 residues pruned to eliminate duplicates Z: 61 52.489 2.097 0.671 0.790 0.967 0.683 CB 1.551 68 residues pruned to eliminate duplicates Z: 29 37.672 2.208 0.484 0.919 1.000 0.821 CB 1.531 29 residues pruned to eliminate duplicates Z: 21 46.826 2.271 1.180 0.919 0.900 0.600 CB 1.656 23 residues pruned to eliminate duplicates Z: 13 21.170 2.200 0.380 0.901 1.000 0.917 CA 1.437 13 residues pruned to eliminate duplicates Z: 22 33.980 2.231 0.518 0.893 0.952 0.905 CA 1.650 22 residues pruned to eliminate duplicates Z: 61 55.551 2.123 0.720 0.782 0.983 0.667 CB 1.559 61 residues pruned to eliminate duplicates Z: 14 19.950 2.021 0.567 0.861 0.923 0.769 CA 1.390 14 residues pruned to eliminate duplicates Z: 15 15.076 1.934 0.387 0.853 0.857 0.714 CB 1.296 15 residues pruned to eliminate duplicates Z: 29 28.596 2.055 0.525 0.914 0.929 0.643 CB 1.314 29 residues pruned to eliminate duplicates Z: 23 49.021 2.183 1.085 0.918 0.955 0.591 CB 1.696 23 residues pruned to eliminate duplicates Z: 16 21.024 1.931 0.537 0.849 1.000 0.667 CB 1.356 16 residues pruned to eliminate duplicates Z: 22 37.084 2.098 0.697 0.938 1.000 0.905 CA 1.581 20 residues pruned to eliminate duplicates Z: 15 20.876 1.999 0.485 0.817 0.929 0.571 CA 1.536 15 residues pruned to eliminate duplicates Z: 8 13.055 2.133 0.543 0.648 0.857 0.429 CB 1.525 Z: 23 45.194 2.205 0.978 0.908 0.955 0.773 CA 1.644 23 residues pruned to eliminate duplicates Z: 29 39.065 2.180 0.816 0.908 0.964 0.571 CB 1.374 29 residues pruned to eliminate duplicates Z: 22 40.504 2.231 0.971 0.910 0.952 0.476 CB 1.497 22 residues pruned to eliminate duplicates Z: 22 51.871 2.301 1.261 0.874 0.905 0.476 CB 1.750 22 residues pruned to eliminate duplicates Z: 39 42.334 2.092 0.755 0.806 1.000 0.579 CB 1.432 39 residues pruned to eliminate duplicates Z: 8 14.936 1.916 0.515 0.887 1.000 0.429 CB 1.403 8 residues pruned to eliminate duplicates Z: 6 10.094 1.644 0.884 0.651 1.000 0.600 CA 1.266 Z: 29 39.928 2.150 0.674 0.934 1.000 0.643 CB 1.462 29 residues pruned to eliminate duplicates Z: 8 12.510 1.723 0.405 0.917 1.000 1.000 CB 1.378 Z: 22 52.259 2.263 1.240 0.902 0.905 0.619 CB 1.774 24 residues pruned to eliminate duplicates Z: 18 19.404 1.836 0.561 0.897 1.000 0.824 CB 1.175 18 residues pruned to eliminate duplicates Z: 21 54.475 2.326 1.151 0.930 0.950 0.500 CB 1.792 22 residues pruned to eliminate duplicates Z: 9 12.968 1.732 0.417 0.886 1.000 1.000 CB 1.348 8 residues pruned to eliminate duplicates Z: 15 25.853 1.974 0.850 0.919 1.000 0.571 CB 1.334 15 residues pruned to eliminate duplicates Z: 41 48.098 2.193 0.666 0.868 0.950 0.850 CB 1.602 41 residues pruned to eliminate duplicates Z: 28 42.994 2.217 0.712 0.945 1.000 0.704 CB 1.509 28 residues pruned to eliminate duplicates Z: 21 43.788 2.242 1.037 0.942 1.000 0.400 CB 1.486 21 residues pruned to eliminate duplicates Z: 11 15.108 1.786 0.707 0.781 1.000 0.800 CB 1.223 9 residues pruned to eliminate duplicates Z: 10 9.584 1.522 0.404 0.812 1.000 0.889 CB 1.139 10 residues pruned to eliminate duplicates Z: 16 22.524 1.952 0.791 0.898 0.933 0.867 CB 1.275 16 residues pruned to eliminate duplicates Z: 30 39.731 2.144 0.816 0.916 0.931 0.517 CB 1.437 30 residues pruned to eliminate duplicates Z: 8 13.005 1.943 0.275 0.839 1.000 0.714 CB 1.482 8 residues pruned to eliminate duplicates Z: 7 6.937 1.449 0.540 0.799 1.000 0.667 CB 0.976 7 residues pruned to eliminate duplicates Z: 29 29.613 2.091 0.420 0.900 0.929 0.821 CB 1.450 29 residues pruned to eliminate duplicates Z: 26 33.135 2.154 0.496 0.905 0.960 0.880 CB 1.525 26 residues pruned to eliminate duplicates Z: 29 34.625 2.154 0.618 0.915 0.964 0.786 CB 1.376 29 residues pruned to eliminate duplicates Z: 40 30.198 2.012 0.604 0.716 0.923 0.692 CB 1.334 51 residues pruned to eliminate duplicates Z: 44 43.479 2.090 0.572 0.857 0.977 0.814 CB 1.523 58 residues pruned to eliminate duplicates Z: 28 41.248 2.206 0.744 0.933 1.000 0.630 CB 1.441 28 residues pruned to eliminate duplicates Z: 11 10.364 1.545 0.579 0.756 0.900 0.800 CB 1.188 Z: 7 4.046 1.592 -0.038 0.498 1.000 0.667 CB 1.082 7 residues pruned to eliminate duplicates Z: 18 18.470 1.807 0.436 0.879 1.000 0.824 CB 1.252 18 residues pruned to eliminate duplicates Z: 29 35.407 2.135 0.496 0.922 1.000 0.786 CB 1.473 29 residues pruned to eliminate duplicates Z: 28 33.915 2.125 0.631 0.902 0.963 0.519 CB 1.395 28 residues pruned to eliminate duplicates Z: 52 43.149 2.099 0.517 0.777 0.980 0.784 CB 1.516 52 residues pruned to eliminate duplicates Z: 29 34.719 2.166 0.551 0.889 0.964 0.679 CB 1.457 29 residues pruned to eliminate duplicates Z: 17 18.090 1.846 0.570 0.884 0.938 0.875 CB 1.203 17 residues pruned to eliminate duplicates Z: 16 16.958 1.917 0.511 0.867 0.867 0.733 CB 1.276 16 residues pruned to eliminate duplicates Z: 29 41.046 2.165 0.829 0.931 0.964 0.464 CB 1.420 29 residues pruned to eliminate duplicates Z: 8 11.055 1.943 0.587 0.777 0.714 0.571 CB 1.486 8 residues pruned to eliminate duplicates Z: 17 16.024 1.721 0.440 0.816 1.000 0.688 CB 1.228 17 residues pruned to eliminate duplicates Z: 9 10.714 1.863 0.383 0.673 0.875 0.375 CB 1.433 9 residues pruned to eliminate duplicates Z: 29 42.275 2.178 0.810 0.910 1.000 0.500 CB 1.438 29 residues pruned to eliminate duplicates Z: 20 31.816 2.232 0.492 0.928 1.000 0.947 CB 1.535 20 residues pruned to eliminate duplicates Z: 23 33.679 2.167 0.649 0.934 1.000 0.909 CB 1.402 23 residues pruned to eliminate duplicates Z: 28 34.541 2.167 0.639 0.911 0.926 0.519 CB 1.433 28 residues pruned to eliminate duplicates Z: 30 28.667 2.055 0.463 0.914 0.931 0.793 CB 1.346 30 residues pruned to eliminate duplicates Z: 10 12.731 1.675 0.477 0.791 1.000 0.889 CB 1.328 12 residues pruned to eliminate duplicates Z: 6 3.293 1.337 0.858 0.596 0.800 0.400 CB 0.676 Z: 15 19.706 1.967 0.520 0.864 0.929 0.786 CB 1.390 15 residues pruned to eliminate duplicates Z: 7 2.557 1.495 -0.092 0.454 1.000 0.500 CB 0.806 Z: 9 12.407 1.984 0.378 0.683 1.000 0.750 CB 1.356 9 residues pruned to eliminate duplicates Z: 73 44.542 2.016 0.657 0.659 0.944 0.778 CB 1.436 73 residues pruned to eliminate duplicates Z: 71 51.592 2.028 0.940 0.689 0.971 0.586 CB 1.357 109 residues pruned to eliminate duplicates Z: 18 31.836 2.115 0.808 0.900 1.000 0.647 CB 1.443 18 residues pruned to eliminate duplicates Z: 12 34.313 2.328 0.903 0.937 1.000 0.909 CA 1.626 Z: 21 44.921 2.276 0.994 0.897 0.950 0.200 CB 1.667 21 residues pruned to eliminate duplicates Z: 9 5.632 1.508 0.056 0.690 0.875 0.625 CB 1.202 Z: 14 23.622 1.954 0.857 0.911 1.000 0.462 CB 1.279 14 residues pruned to eliminate duplicates Z: 16 28.774 2.144 0.888 0.745 1.000 0.800 CA 1.474 16 residues pruned to eliminate duplicates Z: 27 43.664 2.219 1.051 0.810 1.000 0.538 CB 1.437 27 residues pruned to eliminate duplicates Z: 10 15.527 1.813 0.632 0.851 1.000 0.778 CB 1.294 10 residues pruned to eliminate duplicates Z: 6 2.350 1.079 0.890 0.417 0.800 0.800 N 0.702 Z: 6 3.495 1.518 0.587 0.299 0.800 0.800 CB 1.015 Using tripeptides from previous cycle as seeds Z: 23 38.730 2.172 0.927 0.930 0.955 0.773 CB 1.446 23 residues pruned to eliminate duplicates Z: 35 35.511 2.101 0.801 0.683 0.971 0.647 CB 1.401 35 residues pruned to eliminate duplicates Z: 45 41.286 2.099 0.715 0.737 0.977 0.750 CB 1.430 45 residues pruned to eliminate duplicates Z: 84 65.572 2.135 0.841 0.742 0.976 0.723 CB 1.511 84 residues pruned to eliminate duplicates Z: 31 34.502 2.137 0.853 0.709 0.900 0.667 CB 1.461 31 residues pruned to eliminate duplicates Z: 86 62.075 2.110 0.789 0.746 0.965 0.682 CB 1.484 86 residues pruned to eliminate duplicates Z: 27 36.914 2.245 0.900 0.753 0.923 0.577 CB 1.468 27 residues pruned to eliminate duplicates Z: 55 39.499 2.031 0.674 0.723 0.944 0.722 CB 1.369 55 residues pruned to eliminate duplicates Z: 45 41.116 2.077 0.800 0.742 0.955 0.614 CB 1.399 45 residues pruned to eliminate duplicates Z: 24 44.794 2.260 1.143 0.857 0.957 0.652 CB 1.486 24 residues pruned to eliminate duplicates Z: 86 60.328 2.109 0.768 0.736 0.965 0.753 CB 1.472 86 residues pruned to eliminate duplicates Z: 29 42.822 2.180 1.101 0.768 1.000 0.536 CB 1.394 29 residues pruned to eliminate duplicates Z: 23 43.743 2.257 1.105 0.918 0.955 0.682 CB 1.451 23 residues pruned to eliminate duplicates Z: 43 42.129 2.118 0.830 0.785 0.952 0.738 CB 1.370 43 residues pruned to eliminate duplicates Z: 34 40.462 2.135 0.953 0.708 1.000 0.545 CB 1.398 34 residues pruned to eliminate duplicates Z: 33 41.013 2.161 0.961 0.736 1.000 0.656 CB 1.384 33 residues pruned to eliminate duplicates Z: 22 47.057 2.272 1.132 0.942 1.000 0.476 CB 1.470 22 residues pruned to eliminate duplicates Z: 55 47.382 2.031 0.855 0.751 1.000 0.667 CB 1.367 55 residues pruned to eliminate duplicates Z: 86 65.050 2.117 0.869 0.729 0.976 0.659 CB 1.485 86 residues pruned to eliminate duplicates Z: 23 46.402 2.186 1.151 0.930 1.000 0.591 CB 1.471 23 residues pruned to eliminate duplicates Z: 86 62.195 2.107 0.814 0.735 0.965 0.588 CB 1.481 86 residues pruned to eliminate duplicates Z: 86 65.086 2.109 0.853 0.739 0.988 0.671 CB 1.475 86 residues pruned to eliminate duplicates Z: 68 46.678 1.974 0.789 0.667 0.955 0.731 CB 1.449 68 residues pruned to eliminate duplicates Z: 45 45.404 2.109 0.832 0.750 1.000 0.727 CB 1.417 45 residues pruned to eliminate duplicates Z: 46 42.530 2.051 0.875 0.728 0.978 0.689 CB 1.373 46 residues pruned to eliminate duplicates Z: 47 41.453 2.068 0.807 0.725 0.978 0.674 CB 1.365 47 residues pruned to eliminate duplicates Z: 86 61.064 2.119 0.774 0.757 0.965 0.694 CB 1.452 86 residues pruned to eliminate duplicates Z: 86 60.324 2.118 0.812 0.740 0.929 0.671 CB 1.479 86 residues pruned to eliminate duplicates Z: 58 52.044 2.083 0.787 0.762 0.982 0.719 CB 1.493 58 residues pruned to eliminate duplicates Z: 58 49.336 2.077 0.722 0.762 0.982 0.702 CB 1.474 58 residues pruned to eliminate duplicates Z: 86 63.062 2.126 0.850 0.753 0.953 0.682 CB 1.457 86 residues pruned to eliminate duplicates Z: 16 21.599 1.934 0.565 0.877 1.000 0.667 CB 1.338 16 residues pruned to eliminate duplicates Z: 60 42.149 2.028 0.631 0.720 0.932 0.644 CB 1.459 60 residues pruned to eliminate duplicates Z: 58 51.760 2.076 0.808 0.756 0.982 0.702 CB 1.480 58 residues pruned to eliminate duplicates Z: 58 45.250 2.052 0.630 0.741 0.947 0.667 CB 1.524 58 residues pruned to eliminate duplicates Z: 55 46.491 2.055 0.878 0.766 0.963 0.611 CB 1.345 55 residues pruned to eliminate duplicates Z: 86 66.206 2.130 0.916 0.759 0.953 0.612 CB 1.466 86 residues pruned to eliminate duplicates Z: 58 53.376 2.083 0.810 0.768 0.982 0.684 CB 1.504 58 residues pruned to eliminate duplicates Z: 19 19.937 1.834 0.845 0.745 0.889 0.778 CB 1.255 19 residues pruned to eliminate duplicates Z: 57 50.944 2.089 0.757 0.760 0.982 0.679 CB 1.499 57 residues pruned to eliminate duplicates Z: 87 64.053 2.101 0.886 0.754 0.953 0.581 CB 1.458 87 residues pruned to eliminate duplicates Z: 27 26.250 1.841 0.803 0.777 0.962 0.462 CB 1.262 27 residues pruned to eliminate duplicates Z: 87 64.155 2.104 0.817 0.754 0.977 0.605 CB 1.478 87 residues pruned to eliminate duplicates Z: 57 53.267 2.089 0.890 0.752 0.964 0.607 CB 1.493 57 residues pruned to eliminate duplicates Z: 87 63.548 2.099 0.868 0.747 0.965 0.477 CB 1.452 87 residues pruned to eliminate duplicates Z: 11 11.286 1.668 0.787 0.683 0.900 0.600 CB 1.125 11 residues pruned to eliminate duplicates Z: 57 50.586 2.084 0.762 0.751 0.982 0.679 CB 1.498 57 residues pruned to eliminate duplicates Z: 59 49.504 2.045 0.799 0.742 0.966 0.638 CB 1.473 59 residues pruned to eliminate duplicates Z: 84 58.663 2.079 0.829 0.734 0.928 0.542 CB 1.479 84 residues pruned to eliminate duplicates Z: 39 49.884 2.185 0.785 0.775 1.000 0.711 CB 1.628 39 residues pruned to eliminate duplicates Z: 83 60.722 2.092 0.843 0.739 0.939 0.610 CB 1.494 83 residues pruned to eliminate duplicates Z: 10 11.233 1.790 0.620 0.696 0.889 0.556 CB 1.215 10 residues pruned to eliminate duplicates Z: 39 50.335 2.182 0.842 0.779 0.974 0.684 CB 1.632 39 residues pruned to eliminate duplicates Z: 40 48.538 2.163 0.829 0.746 0.974 0.667 CB 1.618 40 residues pruned to eliminate duplicates Z: 41 46.535 2.111 0.816 0.730 0.975 0.675 CB 1.600 41 residues pruned to eliminate duplicates Z: 39 49.081 2.187 0.745 0.778 1.000 0.763 CB 1.633 39 residues pruned to eliminate duplicates Z: 40 45.350 2.139 0.750 0.761 0.974 0.718 CB 1.579 40 residues pruned to eliminate duplicates Z: 40 42.916 2.140 0.715 0.729 0.949 0.718 CB 1.606 40 residues pruned to eliminate duplicates Z: 40 49.932 2.166 0.878 0.745 0.974 0.718 CB 1.621 40 residues pruned to eliminate duplicates Z: 40 46.205 2.121 0.813 0.749 0.974 0.718 CB 1.582 40 residues pruned to eliminate duplicates Z: 40 44.952 2.146 0.815 0.748 0.949 0.821 CB 1.561 40 residues pruned to eliminate duplicates Z: 39 47.797 2.171 0.781 0.762 1.000 0.737 CB 1.588 39 residues pruned to eliminate duplicates Z: 40 43.111 2.140 0.808 0.718 0.923 0.744 CB 1.587 40 residues pruned to eliminate duplicates Z: 39 46.615 2.162 0.778 0.749 0.974 0.789 CB 1.618 39 residues pruned to eliminate duplicates Z: 40 44.919 2.123 0.809 0.753 0.949 0.769 CB 1.576 40 residues pruned to eliminate duplicates Z: 40 47.576 2.156 0.877 0.749 0.974 0.744 CB 1.547 40 residues pruned to eliminate duplicates Z: 57 52.462 2.100 0.855 0.741 0.982 0.643 CB 1.477 57 residues pruned to eliminate duplicates Z: 40 46.325 2.154 0.728 0.756 1.000 0.692 CB 1.587 40 residues pruned to eliminate duplicates Z: 39 48.366 2.175 0.777 0.768 1.000 0.737 CB 1.601 39 residues pruned to eliminate duplicates Z: 40 47.172 2.150 0.799 0.746 0.974 0.795 CB 1.609 40 residues pruned to eliminate duplicates Z: 41 45.030 2.127 0.765 0.726 0.975 0.675 CB 1.586 41 residues pruned to eliminate duplicates Z: 58 50.670 2.092 0.747 0.755 0.982 0.772 CB 1.489 58 residues pruned to eliminate duplicates Z: 39 49.949 2.183 0.920 0.755 0.947 0.711 CB 1.626 39 residues pruned to eliminate duplicates Z: 57 50.512 2.086 0.882 0.737 0.929 0.661 CB 1.497 57 residues pruned to eliminate duplicates Z: 42 46.126 2.093 0.847 0.711 0.976 0.707 CB 1.576 42 residues pruned to eliminate duplicates Z: 41 45.514 2.114 0.934 0.726 0.900 0.600 CB 1.595 41 residues pruned to eliminate duplicates Z: 39 48.766 2.143 0.849 0.773 0.974 0.605 CB 1.611 39 residues pruned to eliminate duplicates Z: 85 63.674 2.111 0.926 0.748 0.952 0.595 CB 1.437 85 residues pruned to eliminate duplicates Z: 39 50.801 2.178 0.876 0.772 1.000 0.658 CB 1.586 39 residues pruned to eliminate duplicates Z: 86 63.320 2.086 0.943 0.748 0.953 0.518 CB 1.425 86 residues pruned to eliminate duplicates Z: 23 46.587 2.197 1.102 0.916 0.909 0.545 CA 1.671 23 residues pruned to eliminate duplicates Z: 44 44.470 2.066 0.882 0.707 0.930 0.605 CB 1.554 44 residues pruned to eliminate duplicates Z: 39 50.353 2.153 0.863 0.770 0.974 0.500 CB 1.647 39 residues pruned to eliminate duplicates Z: 39 51.688 2.173 0.944 0.775 0.974 0.684 CB 1.598 39 residues pruned to eliminate duplicates Z: 51 47.982 2.137 0.629 0.764 0.980 0.760 CB 1.574 22 residues pruned to eliminate duplicates Z: 8 4.378 1.483 0.071 0.542 1.000 0.286 CB 0.999 8 residues pruned to eliminate duplicates Z: 51 48.352 2.129 0.634 0.768 1.000 0.760 CB 1.549 51 residues pruned to eliminate duplicates Z: 51 51.332 2.145 0.734 0.778 0.980 0.700 CB 1.559 52 residues pruned to eliminate duplicates Z: 7 6.201 1.650 0.095 0.628 1.000 0.833 CB 1.242 7 residues pruned to eliminate duplicates Z: 49 42.096 2.137 0.620 0.694 0.958 0.708 CB 1.534 49 residues pruned to eliminate duplicates Z: 51 45.146 2.150 0.500 0.786 0.980 0.840 CB 1.571 51 residues pruned to eliminate duplicates Z: 52 47.006 2.113 0.582 0.777 1.000 0.765 CB 1.541 52 residues pruned to eliminate duplicates Z: 51 45.837 2.137 0.557 0.782 0.980 0.760 CB 1.551 51 residues pruned to eliminate duplicates Z: 52 46.877 2.112 0.598 0.772 1.000 0.725 CB 1.529 52 residues pruned to eliminate duplicates Z: 51 47.199 2.127 0.664 0.764 0.960 0.600 CB 1.554 51 residues pruned to eliminate duplicates Z: 51 53.881 2.150 0.753 0.793 1.000 0.720 CB 1.563 51 residues pruned to eliminate duplicates Z: 29 31.751 2.076 0.559 0.907 0.929 0.786 CB 1.418 29 residues pruned to eliminate duplicates Z: 51 51.433 2.143 0.704 0.790 1.000 0.700 CB 1.543 51 residues pruned to eliminate duplicates Z: 47 51.999 2.198 0.728 0.812 1.000 0.783 CB 1.539 47 residues pruned to eliminate duplicates Z: 46 54.091 2.143 0.832 0.822 1.000 0.756 CB 1.553 46 residues pruned to eliminate duplicates Z: 52 46.818 2.119 0.648 0.766 0.961 0.706 CB 1.543 52 residues pruned to eliminate duplicates Z: 52 49.693 2.099 0.819 0.784 0.961 0.765 CB 1.477 52 residues pruned to eliminate duplicates Z: 53 52.723 2.097 0.817 0.777 0.981 0.712 CB 1.531 52 residues pruned to eliminate duplicates Z: 29 33.985 2.131 0.537 0.921 0.964 0.821 CB 1.431 29 residues pruned to eliminate duplicates Z: 47 48.011 2.111 0.704 0.799 0.978 0.761 CB 1.549 47 residues pruned to eliminate duplicates Z: 51 51.663 2.148 0.722 0.787 0.980 0.660 CB 1.566 51 residues pruned to eliminate duplicates Z: 45 49.814 2.188 0.793 0.811 0.932 0.705 CB 1.567 45 residues pruned to eliminate duplicates Z: 51 52.845 2.153 0.760 0.781 1.000 0.640 CB 1.540 51 residues pruned to eliminate duplicates Z: 51 54.229 2.140 0.794 0.799 1.000 0.640 CB 1.537 51 residues pruned to eliminate duplicates Z: 52 51.620 2.121 0.780 0.770 0.980 0.569 CB 1.538 52 residues pruned to eliminate duplicates Z: 51 52.476 2.143 0.744 0.791 1.000 0.660 CB 1.538 51 residues pruned to eliminate duplicates Z: 51 52.665 2.152 0.781 0.785 0.980 0.700 CB 1.543 51 residues pruned to eliminate duplicates Z: 46 55.161 2.191 0.848 0.807 1.000 0.733 CB 1.554 46 residues pruned to eliminate duplicates Z: 51 49.926 2.130 0.762 0.772 0.980 0.600 CB 1.509 51 residues pruned to eliminate duplicates Z: 44 58.235 2.213 0.918 0.834 1.000 0.581 CB 1.568 44 residues pruned to eliminate duplicates Z: 51 53.238 2.150 0.759 0.786 1.000 0.740 CB 1.548 51 residues pruned to eliminate duplicates Z: 45 58.088 2.205 0.903 0.835 1.000 0.682 CB 1.563 45 residues pruned to eliminate duplicates Z: 51 53.382 2.136 0.785 0.785 1.000 0.780 CB 1.540 51 residues pruned to eliminate duplicates Z: 49 52.591 2.130 0.912 0.792 0.979 0.625 CB 1.472 49 residues pruned to eliminate duplicates Z: 50 48.766 2.118 0.824 0.775 0.959 0.592 CB 1.475 50 residues pruned to eliminate duplicates Z: 51 54.898 2.149 0.832 0.793 1.000 0.640 CB 1.525 51 residues pruned to eliminate duplicates Z: 46 53.072 2.209 0.810 0.799 0.978 0.578 CB 1.558 46 residues pruned to eliminate duplicates Z: 51 53.381 2.144 0.792 0.781 1.000 0.620 CB 1.534 51 residues pruned to eliminate duplicates Z: 52 51.781 2.119 0.749 0.771 1.000 0.627 CB 1.540 52 residues pruned to eliminate duplicates Z: 51 53.073 2.143 0.779 0.785 1.000 0.640 CB 1.532 51 residues pruned to eliminate duplicates Z: 48 53.195 2.160 0.815 0.787 1.000 0.660 CB 1.539 48 residues pruned to eliminate duplicates Z: 44 57.119 2.211 0.871 0.832 1.000 0.651 CB 1.581 44 residues pruned to eliminate duplicates Z: 45 58.514 2.212 0.924 0.830 0.977 0.727 CB 1.595 45 residues pruned to eliminate duplicates Z: 46 53.135 2.156 0.933 0.804 0.933 0.600 CB 1.561 46 residues pruned to eliminate duplicates Z: 45 51.418 2.175 0.871 0.808 0.955 0.682 CB 1.526 45 residues pruned to eliminate duplicates Z: 51 55.652 2.156 0.845 0.781 1.000 0.640 CB 1.544 51 residues pruned to eliminate duplicates Z: 52 52.458 2.131 0.808 0.793 0.980 0.647 CB 1.504 52 residues pruned to eliminate duplicates Z: 52 52.407 2.108 0.867 0.767 0.980 0.529 CB 1.501 52 residues pruned to eliminate duplicates 134 residues left after pruning, divided into chains as follows: A: 84 B: 50 CC for partial structure against native data = 48.99 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 3 used as input for final density modification = 0.300, Contrast = 0.522, Connect. = 0.756 for dens.mod. cycle 1 = 0.300, Contrast = 0.596, Connect. = 0.783 for dens.mod. cycle 2 = 0.300, Contrast = 0.707, Connect. = 0.805 for dens.mod. cycle 3 = 0.300, Contrast = 0.717, Connect. = 0.805 for dens.mod. cycle 4 = 0.300, Contrast = 0.728, Connect. = 0.805 for dens.mod. cycle 5 = 0.300, Contrast = 0.733, Connect. = 0.806 for dens.mod. cycle 6 = 0.300, Contrast = 0.739, Connect. = 0.806 for dens.mod. cycle 7 TimeTaking 47.35