null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 22:14:23 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: ./2pn2-1.9-parrot-noncs/2pn2-1.9-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2pn2-1.9-parrot-noncs/2pn2-1.9-parrot-noncs.ins Phases from ./2pn2-1.9-parrot-noncs/2pn2-1.9-parrot-noncs.phi Native data from ./2pn2-1.9-parrot-noncs/2pn2-1.9-parrot-noncs.hkl Listing output to ./2pn2-1.9-parrot-noncs/2pn2-1.9-parrot-noncs.lst Phases output to ./2pn2-1.9-parrot-noncs/2pn2-1.9-parrot-noncs.phs Poly-Ala trace output to ./2pn2-1.9-parrot-noncs/2pn2-1.9-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: C 2 2 21 Allowed origin shift code: 5 11413 Reflections read from file ./2pn2-1.9-parrot-noncs/2pn2-1.9-parrot-noncs.phi 11413 Reflections read from file ./2pn2-1.9-parrot-noncs/2pn2-1.9-parrot-noncs.hkl 11413 Unique data, highest resolution = 1.900 Angstroms Anisotropic scaling: intensities multiplied by 0.000192h^2 -0.000162k^2 +0.000053l^2 +0.000000kl +0.000000hl +0.000000hk 40 Reflections with d > 2.100 and 0 in range 2.100 > d > 1.900 added Density sharpening factor set to 0.90 Fourier grid = 128 x 128 x 42 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|> = 0.797 = 0.300, Contrast = 0.139, Connect. = 0.588 for dens.mod. cycle 1 = 0.300, Contrast = 0.303, Connect. = 0.647 for dens.mod. cycle 2 = 0.300, Contrast = 0.506, Connect. = 0.746 for dens.mod. cycle 3 = 0.300, Contrast = 0.566, Connect. = 0.768 for dens.mod. cycle 4 = 0.300, Contrast = 0.590, Connect. = 0.778 for dens.mod. cycle 5 = 0.300, Contrast = 0.601, Connect. = 0.783 for dens.mod. cycle 6 = 0.300, Contrast = 0.608, Connect. = 0.786 for dens.mod. cycle 7 = 0.300, Contrast = 0.613, Connect. = 0.789 for dens.mod. cycle 8 = 0.300, Contrast = 0.616, Connect. = 0.790 for dens.mod. cycle 9 = 0.300, Contrast = 0.617, Connect. = 0.791 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 848 peaks > 0.5 sigma used to seed fragment search Space for about 154 unique residues taking solvent into account 157 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 22 43.726 2.248 1.119 0.957 0.952 0.762 CB 1.444 B: 26 39.920 2.115 0.861 0.936 1.000 0.880 CB 1.413 22 residues pruned to eliminate duplicates C: 23 41.378 2.216 1.088 0.910 0.909 0.682 CB 1.487 23 residues pruned to eliminate duplicates D: 15 15.249 1.865 0.820 0.497 0.857 0.643 CA 1.405 E: 26 42.145 2.101 1.022 0.929 1.000 0.880 CB 1.389 26 residues pruned to eliminate duplicates F: 26 44.713 2.126 1.171 0.941 0.960 0.960 CB 1.401 27 residues pruned to eliminate duplicates G: 25 44.438 2.154 1.050 0.941 1.000 1.000 CB 1.426 25 residues pruned to eliminate duplicates H: 26 44.975 2.132 1.137 0.933 1.000 0.680 CB 1.377 26 residues pruned to eliminate duplicates I: 25 50.042 2.146 1.326 0.943 1.000 0.875 CB 1.418 26 residues pruned to eliminate duplicates J: 26 45.188 2.138 0.998 0.954 1.000 0.840 CB 1.456 26 residues pruned to eliminate duplicates K: 28 17.020 1.846 0.835 0.437 0.815 0.556 CB 1.266 L: 7 18.763 2.143 1.064 0.822 1.000 0.833 CA 1.310 M: 33 38.827 2.013 1.042 0.693 0.969 0.656 CB 1.445 17 residues pruned to eliminate duplicates N: 8 12.567 1.896 0.902 0.550 0.857 0.429 CB 1.462 8 residues pruned to eliminate duplicates O: 18 21.812 1.728 1.031 0.832 0.882 0.706 CA 1.283 18 residues pruned to eliminate duplicates P: 25 49.019 2.132 1.345 0.924 0.958 0.833 CB 1.467 25 residues pruned to eliminate duplicates Q: 14 20.494 2.039 1.013 0.412 1.000 0.615 CB 1.519 R: 25 45.338 2.135 1.233 0.955 1.000 0.917 CB 1.334 25 residues pruned to eliminate duplicates S: 11 8.552 1.808 0.369 0.442 0.900 0.400 CB 1.289 11 residues pruned to eliminate duplicates T: 14 14.694 1.964 0.820 0.326 0.923 0.462 CB 1.496 14 residues pruned to eliminate duplicates U: 26 42.547 2.052 1.170 0.922 1.000 0.840 CB 1.344 26 residues pruned to eliminate duplicates V: 6 9.732 1.767 0.764 0.745 1.000 0.600 CB 1.121 6 residues pruned to eliminate duplicates W: 33 30.948 1.961 0.800 0.646 0.938 0.656 CB 1.442 33 residues pruned to eliminate duplicates X: 10 7.610 1.687 0.522 0.505 0.889 0.778 CB 1.106 Y: 15 15.794 1.894 0.822 0.452 0.929 0.643 CB 1.383 15 residues pruned to eliminate duplicates Z: 16 14.769 1.842 1.005 0.474 0.800 0.600 CB 1.325 17 residues pruned to eliminate duplicates Z: 8 15.008 1.891 0.659 0.706 1.000 0.857 CB 1.498 Z: 6 13.905 1.865 1.346 0.617 0.800 0.400 CA 1.590 6 residues pruned to eliminate duplicates Z: 14 26.673 1.940 1.062 0.920 1.000 0.923 CB 1.303 14 residues pruned to eliminate duplicates Z: 13 16.471 1.853 0.914 0.615 0.917 0.500 CB 1.312 12 residues pruned to eliminate duplicates Z: 9 8.252 1.729 0.973 0.408 0.750 0.750 CB 1.256 9 residues pruned to eliminate duplicates Z: 7 10.374 1.784 0.892 0.723 1.000 0.667 CA 1.026 7 residues pruned to eliminate duplicates Z: 10 9.922 1.738 0.944 0.386 0.889 0.556 CB 1.243 10 residues pruned to eliminate duplicates Z: 19 22.825 1.774 0.753 0.843 0.944 0.722 CB 1.364 19 residues pruned to eliminate duplicates Z: 18 11.520 1.697 0.756 0.417 0.765 0.529 CA 1.338 26 residues pruned to eliminate duplicates Z: 11 12.555 1.948 0.516 0.636 0.800 0.700 CB 1.478 11 residues pruned to eliminate duplicates Z: 15 16.650 1.940 0.851 0.403 0.929 0.500 CB 1.479 15 residues pruned to eliminate duplicates Z: 21 47.915 2.235 1.256 0.953 1.000 0.650 CB 1.463 21 residues pruned to eliminate duplicates Z: 14 18.087 1.982 0.981 0.428 0.923 0.615 CB 1.491 14 residues pruned to eliminate duplicates Z: 26 42.664 2.110 1.064 0.938 1.000 0.760 CB 1.362 26 residues pruned to eliminate duplicates Z: 14 29.295 1.959 1.257 0.878 0.923 0.846 CA 1.444 14 residues pruned to eliminate duplicates Z: 24 44.154 2.135 1.098 0.957 1.000 0.957 CB 1.411 24 residues pruned to eliminate duplicates Z: 18 15.183 1.889 0.897 0.352 0.824 0.471 CB 1.465 18 residues pruned to eliminate duplicates Z: 8 16.256 1.823 0.682 0.848 1.000 0.714 CB 1.487 8 residues pruned to eliminate duplicates Z: 16 16.349 1.802 0.463 0.821 0.933 0.800 CA 1.299 16 residues pruned to eliminate duplicates Z: 15 24.079 1.884 0.989 0.894 0.929 0.714 CB 1.326 15 residues pruned to eliminate duplicates Z: 16 22.415 1.918 0.731 0.863 0.933 0.600 CA 1.371 16 residues pruned to eliminate duplicates Z: 12 15.422 1.823 0.776 0.598 1.000 0.545 CB 1.308 12 residues pruned to eliminate duplicates Z: 46 34.787 1.935 1.101 0.627 0.933 0.422 CB 1.212 41 residues pruned to eliminate duplicates Z: 8 6.773 1.672 0.870 0.359 0.857 0.571 CB 1.112 8 residues pruned to eliminate duplicates Z: 10 9.074 1.702 0.875 0.467 1.000 0.667 CB 0.980 9 residues pruned to eliminate duplicates Z: 11 16.889 2.076 0.714 0.598 0.900 0.700 CB 1.519 11 residues pruned to eliminate duplicates Z: 15 23.842 1.902 0.929 0.840 0.929 0.786 CB 1.396 15 residues pruned to eliminate duplicates Z: 9 8.147 1.746 0.460 0.568 0.875 0.750 CB 1.209 9 residues pruned to eliminate duplicates Z: 14 13.995 1.923 0.831 0.490 0.769 0.538 CB 1.448 14 residues pruned to eliminate duplicates Z: 6 9.292 1.772 0.338 0.686 1.000 0.800 CB 1.477 Z: 9 7.924 1.738 0.440 0.554 0.875 0.625 CB 1.214 9 residues pruned to eliminate duplicates Z: 12 8.950 1.806 0.646 0.438 0.727 0.545 CA 1.330 12 residues pruned to eliminate duplicates Z: 16 19.753 1.831 0.629 0.850 0.933 0.667 CA 1.357 16 residues pruned to eliminate duplicates Z: 11 17.409 1.864 0.918 0.613 1.000 0.700 CB 1.384 14 residues pruned to eliminate duplicates Z: 16 19.814 1.706 0.845 0.849 1.000 0.800 CB 1.205 16 residues pruned to eliminate duplicates Z: 10 7.677 1.670 0.654 0.531 0.778 0.556 CB 1.155 7 residues pruned to eliminate duplicates Z: 13 11.992 1.760 0.587 0.556 0.917 0.583 CB 1.281 11 residues pruned to eliminate duplicates Z: 19 10.501 1.773 0.591 0.369 0.833 0.500 CB 1.212 24 residues pruned to eliminate duplicates Z: 16 19.910 1.786 0.750 0.869 1.000 0.933 CA 1.201 16 residues pruned to eliminate duplicates Z: 6 12.393 1.830 1.278 0.574 0.800 0.400 C 1.547 6 residues pruned to eliminate duplicates Z: 6 9.012 1.993 0.722 0.828 0.800 0.600 CB 1.105 6 residues pruned to eliminate duplicates Z: 13 11.453 1.896 0.682 0.448 0.750 0.500 CB 1.458 13 residues pruned to eliminate duplicates Z: 20 10.249 1.735 0.377 0.482 0.947 0.895 CB 1.057 20 residues pruned to eliminate duplicates Z: 25 47.337 2.142 1.340 0.929 0.917 0.667 CB 1.471 29 residues pruned to eliminate duplicates Z: 45 33.961 1.908 1.054 0.633 0.909 0.477 CB 1.268 46 residues pruned to eliminate duplicates Z: 11 11.959 1.600 0.698 0.694 0.900 0.800 CB 1.295 8 residues pruned to eliminate duplicates Z: 11 21.134 1.996 0.799 0.745 1.000 0.800 CA 1.495 11 residues pruned to eliminate duplicates Z: 17 12.447 1.814 0.435 0.548 0.875 0.562 CB 1.304 17 residues pruned to eliminate duplicates Z: 10 5.529 1.676 0.431 0.310 1.000 0.333 CB 0.948 10 residues pruned to eliminate duplicates Z: 11 2.652 1.506 -0.005 0.349 0.600 0.500 N 1.099 Z: 9 8.503 1.640 0.651 0.453 1.000 0.500 CB 1.165 9 residues pruned to eliminate duplicates Z: 7 13.255 1.833 1.013 0.580 1.000 1.000 CB 1.357 7 residues pruned to eliminate duplicates Z: 6 2.190 1.559 0.297 0.289 0.600 0.400 CB 1.024 6 1.970 1.434 0.049 0.422 0.600 0.400 CB 1.059 ? Z: 7 3.723 1.700 0.680 0.304 0.667 0.667 CA 0.992 7 residues pruned to eliminate duplicates Z: 13 11.788 1.741 1.020 0.575 0.833 0.583 CB 1.081 13 residues pruned to eliminate duplicates Z: 35 31.791 1.893 0.830 0.705 0.912 0.647 CB 1.432 35 residues pruned to eliminate duplicates Z: 9 8.423 1.838 0.761 0.445 0.875 0.500 CB 1.112 9 residues pruned to eliminate duplicates Z: 7 8.300 1.657 0.685 0.819 1.000 0.667 CA 0.921 7 residues pruned to eliminate duplicates Z: 46 31.477 1.911 0.934 0.612 0.911 0.444 CB 1.253 42 residues pruned to eliminate duplicates Z: 6 6.341 1.706 0.028 0.859 1.000 0.600 CB 1.190 6 residues pruned to eliminate duplicates Z: 27 46.562 2.058 1.454 0.938 1.000 0.654 CB 1.257 27 residues pruned to eliminate duplicates Z: 7 10.715 1.724 0.953 0.658 1.000 0.667 CB 1.122 Z: 12 5.194 1.548 0.251 0.438 0.818 0.636 CB 1.053 Z: 22 40.099 2.169 0.979 0.898 1.000 0.810 CB 1.459 22 residues pruned to eliminate duplicates Z: 26 47.406 2.124 1.277 0.939 0.960 0.720 CB 1.420 26 residues pruned to eliminate duplicates Z: 9 7.225 1.720 0.198 0.550 1.000 0.750 CB 1.180 9 residues pruned to eliminate duplicates Z: 20 40.166 2.172 1.056 0.930 0.947 0.684 CA 1.524 24 residues pruned to eliminate duplicates Z: 25 44.737 2.122 1.269 0.922 1.000 0.667 CB 1.334 25 residues pruned to eliminate duplicates Z: 9 2.925 1.478 0.356 0.206 0.750 0.250 CB 0.975 Z: 17 21.874 1.792 0.648 0.873 1.000 0.938 CA 1.348 17 residues pruned to eliminate duplicates Z: 25 50.556 2.136 1.343 0.952 1.000 0.750 CB 1.419 25 residues pruned to eliminate duplicates Z: 8 6.741 1.562 0.465 0.547 1.000 0.714 CB 1.064 8 residues pruned to eliminate duplicates Z: 15 21.119 1.891 0.628 0.899 1.000 0.857 CA 1.311 15 residues pruned to eliminate duplicates Z: 7 21.723 2.045 1.198 0.822 1.000 0.833 CA 1.493 7 residues pruned to eliminate duplicates Z: 6 3.741 1.663 0.950 0.565 0.600 0.600 CB 0.807 6 residues pruned to eliminate duplicates Z: 18 18.038 1.738 0.534 0.830 0.941 0.647 CB 1.311 18 residues pruned to eliminate duplicates Z: 27 47.481 2.012 1.611 0.944 1.000 0.500 CB 1.227 27 residues pruned to eliminate duplicates Z: 14 10.077 1.527 0.762 0.523 0.923 0.538 CB 1.100 14 residues pruned to eliminate duplicates Z: 12 20.784 1.990 0.828 0.751 0.909 0.727 CB 1.515 12 residues pruned to eliminate duplicates Z: 26 46.753 2.109 1.301 0.939 1.000 0.520 CB 1.339 26 residues pruned to eliminate duplicates Z: 7 10.227 1.719 0.642 0.677 1.000 0.833 CB 1.257 6 residues pruned to eliminate duplicates 107 residues left after pruning, divided into chains as follows: A: 41 B: 66 CC for partial structure against native data = 35.02 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.408, Connect. = 0.733 for dens.mod. cycle 1 = 0.300, Contrast = 0.477, Connect. = 0.756 for dens.mod. cycle 2 = 0.300, Contrast = 0.586, Connect. = 0.795 for dens.mod. cycle 3 = 0.300, Contrast = 0.582, Connect. = 0.793 for dens.mod. cycle 4 = 0.300, Contrast = 0.599, Connect. = 0.796 for dens.mod. cycle 5 = 0.300, Contrast = 0.592, Connect. = 0.793 for dens.mod. cycle 6 = 0.300, Contrast = 0.602, Connect. = 0.795 for dens.mod. cycle 7 = 0.300, Contrast = 0.599, Connect. = 0.795 for dens.mod. cycle 8 = 0.300, Contrast = 0.603, Connect. = 0.795 for dens.mod. cycle 9 = 0.300, Contrast = 0.602, Connect. = 0.795 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 864 peaks > 0.5 sigma used to seed fragment search Space for about 154 unique residues taking solvent into account 159 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 25 42.735 2.238 0.900 0.933 0.958 0.833 CA 1.494 B: 24 45.869 2.257 0.835 0.955 0.957 0.913 CA 1.659 25 residues pruned to eliminate duplicates C: 24 42.137 2.257 0.639 0.955 1.000 0.913 CA 1.632 24 residues pruned to eliminate duplicates D: 27 42.043 2.132 0.816 0.944 0.962 0.885 CA 1.534 26 residues pruned to eliminate duplicates E: 23 58.334 2.329 1.242 0.952 1.000 0.909 CA 1.640 23 residues pruned to eliminate duplicates F: 27 49.352 2.148 0.983 0.911 1.000 0.808 CB 1.610 25 residues pruned to eliminate duplicates G: 25 49.494 2.239 1.019 0.956 1.000 0.875 CA 1.535 25 residues pruned to eliminate duplicates H: 25 47.028 2.258 0.824 0.950 1.000 0.917 CA 1.608 25 residues pruned to eliminate duplicates I: 25 51.489 2.276 0.940 0.948 1.000 0.958 CB 1.644 25 residues pruned to eliminate duplicates J: 7 10.509 1.882 0.645 0.633 1.000 0.500 CA 1.223 K: 15 30.292 1.996 0.837 0.919 1.000 0.929 CB 1.556 L: 25 56.062 2.284 1.081 0.946 1.000 0.833 CB 1.664 27 residues pruned to eliminate duplicates M: 20 38.635 2.143 0.933 0.930 0.947 0.684 CB 1.580 20 residues pruned to eliminate duplicates N: 25 44.639 2.144 0.985 0.940 1.000 0.833 CA 1.487 25 residues pruned to eliminate duplicates O: 27 44.673 2.137 0.937 0.922 0.962 0.885 CA 1.549 27 residues pruned to eliminate duplicates P: 13 10.901 2.031 0.162 0.421 0.917 0.583 CB 1.580 Q: 26 42.914 2.228 0.798 0.928 0.960 0.840 CA 1.563 26 residues pruned to eliminate duplicates R: 19 13.760 1.897 0.749 0.364 0.833 0.500 CB 1.357 S: 17 25.032 1.848 0.774 0.917 1.000 0.750 CB 1.346 17 residues pruned to eliminate duplicates T: 14 13.140 1.814 0.718 0.530 0.846 0.462 CA 1.342 U: 40 35.206 2.046 0.702 0.633 0.949 0.641 CB 1.506 35 residues pruned to eliminate duplicates V: 16 27.998 1.998 0.683 0.896 1.000 0.800 CB 1.540 16 residues pruned to eliminate duplicates W: 9 8.998 1.883 0.862 0.541 0.750 0.750 CB 1.162 X: 17 24.767 1.939 0.733 0.891 1.000 0.750 CB 1.325 17 residues pruned to eliminate duplicates Y: 7 12.350 1.793 1.133 0.656 0.833 0.667 CA 1.369 7 residues pruned to eliminate duplicates Z: 23 57.423 2.332 1.222 0.959 1.000 0.773 CA 1.620 23 residues pruned to eliminate duplicates Z: 7 13.049 1.831 1.329 0.645 0.833 0.333 CB 1.310 7 residues pruned to eliminate duplicates Z: 12 13.119 1.914 0.711 0.581 0.818 0.455 CA 1.366 12 residues pruned to eliminate duplicates Z: 37 33.997 2.072 0.856 0.636 0.861 0.667 CB 1.506 39 residues pruned to eliminate duplicates Z: 15 17.134 1.984 0.964 0.422 0.929 0.500 CB 1.373 16 residues pruned to eliminate duplicates Z: 15 7.490 1.808 0.592 0.298 0.643 0.357 CB 1.355 12 residues pruned to eliminate duplicates Z: 24 51.533 2.237 1.112 0.925 1.000 0.696 CB 1.596 24 residues pruned to eliminate duplicates Z: 24 40.547 2.130 1.148 0.879 0.957 0.739 CA 1.401 24 residues pruned to eliminate duplicates Z: 14 19.279 2.012 1.123 0.449 0.846 0.462 CB 1.558 20 residues pruned to eliminate duplicates Z: 25 50.470 2.262 0.929 0.943 1.000 0.875 CA 1.636 25 residues pruned to eliminate duplicates Z: 7 15.605 2.273 0.631 0.844 0.833 0.667 CB 1.534 7 residues pruned to eliminate duplicates Z: 6 10.934 2.174 0.815 0.809 0.600 0.600 CB 1.578 6 residues pruned to eliminate duplicates Z: 11 16.374 2.087 0.693 0.699 0.800 0.500 CB 1.527 11 residues pruned to eliminate duplicates Z: 14 21.141 1.921 1.224 0.468 1.000 0.692 CA 1.418 Z: 25 50.485 2.254 1.099 0.955 0.958 0.708 CB 1.562 25 residues pruned to eliminate duplicates Z: 14 10.801 1.888 0.766 0.344 0.769 0.462 CB 1.384 14 residues pruned to eliminate duplicates Z: 15 22.983 1.925 0.748 0.861 0.929 0.786 CB 1.444 15 residues pruned to eliminate duplicates Z: 14 14.572 1.902 0.727 0.395 1.000 0.538 CB 1.374 14 residues pruned to eliminate duplicates Z: 6 20.388 2.241 0.836 0.841 1.000 0.800 CB 1.653 6 residues pruned to eliminate duplicates Z: 14 10.596 1.917 0.514 0.429 0.769 0.615 CA 1.417 12 residues pruned to eliminate duplicates Z: 26 53.188 2.211 1.160 0.934 0.960 0.520 CA 1.619 26 residues pruned to eliminate duplicates Z: 16 28.189 1.972 0.894 0.870 0.933 0.733 CB 1.525 16 residues pruned to eliminate duplicates Z: 13 8.078 1.683 0.581 0.431 0.917 0.667 CB 1.027 9 residues pruned to eliminate duplicates Z: 21 14.483 1.830 0.577 0.469 0.900 0.700 CB 1.287 25 residues pruned to eliminate duplicates Z: 7 8.812 1.904 0.504 0.597 0.833 0.667 N 1.375 7 residues pruned to eliminate duplicates Z: 16 28.887 1.998 0.660 0.920 1.000 0.800 CB 1.584 16 residues pruned to eliminate duplicates Z: 15 30.508 2.024 0.882 0.923 0.929 0.714 CB 1.620 15 residues pruned to eliminate duplicates Z: 9 8.756 1.744 0.622 0.567 0.750 0.750 CB 1.368 Z: 25 52.570 2.238 1.135 0.906 0.958 0.583 CB 1.666 25 residues pruned to eliminate duplicates Z: 24 59.195 2.277 1.288 0.917 1.000 0.478 CB 1.673 24 residues pruned to eliminate duplicates Z: 49 38.583 2.040 0.776 0.566 0.938 0.583 CB 1.538 48 residues pruned to eliminate duplicates Z: 17 22.787 1.866 0.704 0.867 0.938 0.875 CB 1.397 17 residues pruned to eliminate duplicates Z: 10 9.559 1.802 0.598 0.462 0.778 0.556 CB 1.479 10 residues pruned to eliminate duplicates Z: 35 35.483 2.062 0.796 0.654 0.912 0.735 CB 1.562 35 residues pruned to eliminate duplicates Z: 7 9.615 1.672 0.697 0.786 0.833 0.500 N 1.291 7 residues pruned to eliminate duplicates Z: 8 4.782 1.825 0.247 0.459 0.571 0.429 CB 1.449 8 residues pruned to eliminate duplicates Z: 40 42.111 2.121 0.764 0.715 0.974 0.769 CB 1.522 36 residues pruned to eliminate duplicates Z: 11 9.821 1.776 0.789 0.506 0.800 0.600 CB 1.215 11 residues pruned to eliminate duplicates Z: 7 22.143 2.045 1.114 0.886 1.000 0.833 CA 1.509 7 residues pruned to eliminate duplicates Z: 8 8.767 1.940 0.304 0.542 0.857 0.429 N 1.467 8 residues pruned to eliminate duplicates Z: 19 19.084 1.781 0.789 0.870 0.833 0.722 CB 1.236 19 residues pruned to eliminate duplicates Z: 19 9.331 1.786 0.697 0.304 0.833 0.556 CB 1.083 28 residues pruned to eliminate duplicates Z: 21 11.078 1.857 0.332 0.437 0.850 0.400 CB 1.257 21 residues pruned to eliminate duplicates Z: 17 26.470 1.863 0.758 0.907 1.000 0.875 CB 1.436 17 residues pruned to eliminate duplicates Z: 17 24.747 2.039 0.628 0.760 1.000 0.812 CB 1.479 17 residues pruned to eliminate duplicates Z: 22 15.758 1.852 0.508 0.537 0.905 0.619 CB 1.312 23 residues pruned to eliminate duplicates Z: 9 3.628 1.526 0.118 0.471 0.750 0.500 CB 1.032 Z: 15 11.881 1.730 0.669 0.440 1.000 0.571 CA 1.170 15 residues pruned to eliminate duplicates Z: 14 8.282 1.890 0.394 0.461 0.692 0.615 CB 1.311 14 residues pruned to eliminate duplicates Z: 12 6.193 1.667 0.397 0.365 0.909 0.636 CB 1.019 12 residues pruned to eliminate duplicates Z: 16 13.253 1.905 0.532 0.514 0.733 0.533 CB 1.577 16 residues pruned to eliminate duplicates Z: 11 14.341 1.965 1.019 0.676 0.800 0.700 CB 1.215 11 residues pruned to eliminate duplicates Z: 11 12.519 1.969 0.738 0.655 0.800 0.700 CB 1.252 11 residues pruned to eliminate duplicates Z: 6 8.558 2.116 0.454 0.722 0.800 0.600 CA 1.273 6 residues pruned to eliminate duplicates Z: 14 13.882 1.887 0.731 0.406 0.923 0.538 CB 1.410 14 residues pruned to eliminate duplicates Z: 10 8.908 1.636 0.490 0.712 1.000 0.778 CB 1.005 9 residues pruned to eliminate duplicates Z: 6 5.113 1.854 -0.080 0.734 1.000 0.600 CB 1.086 Z: 8 5.633 1.668 0.411 0.571 1.000 0.714 CB 0.844 Z: 11 7.278 1.590 0.628 0.491 0.800 0.400 CB 1.122 11 residues pruned to eliminate duplicates Z: 8 9.755 1.703 0.640 0.593 1.000 0.571 CB 1.208 10 residues pruned to eliminate duplicates Z: 17 23.493 1.914 0.539 0.912 1.000 0.938 CA 1.412 17 residues pruned to eliminate duplicates Z: 25 56.977 2.225 1.199 0.923 1.000 0.458 CB 1.671 25 residues pruned to eliminate duplicates Z: 36 37.573 2.084 1.062 0.643 0.886 0.514 CB 1.460 36 residues pruned to eliminate duplicates Z: 12 9.011 1.847 0.460 0.435 0.909 0.364 CB 1.185 12 residues pruned to eliminate duplicates Z: 16 11.172 1.872 0.831 0.411 0.867 0.600 CB 1.066 15 residues pruned to eliminate duplicates Z: 26 58.035 2.184 1.342 0.954 1.000 0.600 CB 1.561 26 residues pruned to eliminate duplicates Z: 16 22.436 2.060 0.841 0.569 0.867 0.600 CB 1.649 17 residues pruned to eliminate duplicates Z: 22 8.146 1.780 0.240 0.397 0.810 0.476 CB 1.108 22 residues pruned to eliminate duplicates Z: 26 35.103 2.087 0.588 0.918 1.000 0.640 CB 1.494 26 residues pruned to eliminate duplicates Z: 7 6.602 1.767 0.526 0.746 0.833 0.667 CB 0.963 7 residues pruned to eliminate duplicates Z: 10 16.913 1.788 0.945 0.676 0.889 0.889 CB 1.551 10 residues pruned to eliminate duplicates Z: 10 4.106 1.655 0.277 0.439 0.889 0.667 CB 0.776 10 residues pruned to eliminate duplicates Z: 32 24.860 1.852 0.921 0.563 0.871 0.581 CB 1.356 32 residues pruned to eliminate duplicates Z: 7 8.100 1.681 0.906 0.553 0.833 0.667 CB 1.176 7 residues pruned to eliminate duplicates Z: 15 11.248 1.918 0.579 0.405 0.857 0.429 CB 1.280 15 residues pruned to eliminate duplicates Z: 25 62.008 2.271 1.369 0.958 1.000 0.500 CB 1.613 25 residues pruned to eliminate duplicates Z: 15 23.186 1.957 0.945 0.919 0.929 0.571 CB 1.236 15 residues pruned to eliminate duplicates Z: 34 16.335 1.864 0.698 0.401 0.788 0.576 CB 1.266 34 residues pruned to eliminate duplicates Z: 26 59.500 2.208 1.344 0.919 0.960 0.320 CB 1.687 26 residues pruned to eliminate duplicates Z: 16 35.921 2.241 1.140 0.871 0.933 0.600 CB 1.511 16 residues pruned to eliminate duplicates Z: 14 17.464 1.864 0.939 0.491 1.000 0.692 CB 1.353 14 residues pruned to eliminate duplicates Z: 22 13.301 1.717 0.624 0.401 0.905 0.619 CB 1.276 22 residues pruned to eliminate duplicates Z: 7 5.565 1.561 0.880 0.432 0.833 0.333 CB 0.997 Z: 23 22.056 2.102 0.951 0.496 0.727 0.500 CB 1.582 23 residues pruned to eliminate duplicates Z: 19 13.139 1.885 0.496 0.468 0.889 0.556 CB 1.277 19 residues pruned to eliminate duplicates Z: 8 11.918 1.725 0.777 0.590 1.000 0.714 CA 1.348 8 residues pruned to eliminate duplicates Z: 36 26.245 1.874 0.711 0.583 0.886 0.629 CB 1.442 36 residues pruned to eliminate duplicates Z: 15 23.863 2.237 0.553 0.780 0.929 0.571 CB 1.545 15 residues pruned to eliminate duplicates Z: 36 13.121 1.691 0.310 0.412 0.857 0.486 CB 1.282 36 residues pruned to eliminate duplicates Z: 40 36.406 2.081 0.887 0.631 0.897 0.179 CB 1.463 40 residues pruned to eliminate duplicates Z: 26 31.393 2.004 0.825 0.687 0.960 0.720 CB 1.506 26 residues pruned to eliminate duplicates Z: 11 6.853 1.765 0.467 0.261 0.800 0.500 CA 1.376 11 residues pruned to eliminate duplicates Z: 26 55.600 2.182 1.261 0.917 1.000 0.600 CB 1.591 26 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 41 41.846 2.115 0.883 0.633 0.925 0.725 CB 1.584 39 residues pruned to eliminate duplicates Z: 17 26.367 1.974 0.725 0.824 1.000 0.875 CA 1.462 17 residues pruned to eliminate duplicates Z: 24 36.755 2.133 1.032 0.696 0.913 0.739 CB 1.619 24 residues pruned to eliminate duplicates Z: 35 37.478 2.124 0.843 0.640 0.882 0.706 CB 1.632 35 residues pruned to eliminate duplicates Z: 39 34.559 2.040 0.816 0.593 0.895 0.632 CB 1.548 39 residues pruned to eliminate duplicates Z: 38 36.814 2.074 0.866 0.621 0.892 0.649 CB 1.565 38 residues pruned to eliminate duplicates Z: 24 32.873 2.058 0.938 0.727 0.957 0.652 CB 1.464 24 residues pruned to eliminate duplicates Z: 24 34.908 2.071 0.974 0.711 1.000 0.609 CB 1.470 24 residues pruned to eliminate duplicates Z: 40 41.361 2.111 1.020 0.663 0.872 0.692 CB 1.533 40 residues pruned to eliminate duplicates Z: 35 42.861 2.118 0.974 0.653 0.941 0.618 CB 1.620 35 residues pruned to eliminate duplicates Z: 41 37.683 2.056 0.856 0.633 0.900 0.675 CB 1.532 41 residues pruned to eliminate duplicates Z: 34 39.402 2.125 0.859 0.676 0.909 0.758 CB 1.625 34 residues pruned to eliminate duplicates Z: 42 39.244 2.079 0.915 0.614 0.878 0.732 CB 1.574 42 residues pruned to eliminate duplicates Z: 15 28.806 2.042 0.842 0.845 1.000 0.714 CA 1.521 15 residues pruned to eliminate duplicates Z: 23 37.035 2.131 0.921 0.770 0.955 0.727 CB 1.591 23 residues pruned to eliminate duplicates Z: 35 37.136 2.137 0.831 0.633 0.882 0.588 CB 1.629 35 residues pruned to eliminate duplicates Z: 37 34.887 2.093 0.760 0.611 0.889 0.583 CB 1.598 37 residues pruned to eliminate duplicates Z: 39 33.341 1.991 0.869 0.579 0.947 0.605 CB 1.422 39 residues pruned to eliminate duplicates Z: 35 40.088 2.107 0.825 0.677 0.941 0.735 CB 1.613 35 residues pruned to eliminate duplicates Z: 39 38.105 2.100 0.739 0.635 0.974 0.684 CB 1.532 39 residues pruned to eliminate duplicates Z: 38 35.549 2.106 0.651 0.644 0.946 0.649 CB 1.553 38 residues pruned to eliminate duplicates Z: 38 37.838 2.054 0.809 0.640 0.946 0.568 CB 1.553 38 residues pruned to eliminate duplicates Z: 38 40.100 2.086 0.811 0.652 0.973 0.703 CB 1.556 38 residues pruned to eliminate duplicates Z: 33 44.138 2.152 1.030 0.679 0.938 0.688 CB 1.616 33 residues pruned to eliminate duplicates Z: 35 40.443 2.114 0.935 0.620 0.941 0.618 CB 1.609 35 residues pruned to eliminate duplicates Z: 36 40.578 2.140 0.800 0.638 0.971 0.657 CB 1.610 36 residues pruned to eliminate duplicates Z: 36 32.826 2.080 0.629 0.630 0.943 0.686 CB 1.538 36 residues pruned to eliminate duplicates Z: 10 19.157 2.226 0.549 0.657 0.889 0.889 CB 1.801 10 residues pruned to eliminate duplicates Z: 32 30.328 2.007 0.696 0.639 0.935 0.645 CB 1.502 32 residues pruned to eliminate duplicates Z: 37 34.295 2.014 0.723 0.628 0.944 0.639 CB 1.545 37 residues pruned to eliminate duplicates Z: 44 36.345 1.978 0.832 0.669 0.884 0.651 CB 1.481 44 residues pruned to eliminate duplicates Z: 19 21.398 1.979 0.684 0.571 0.889 0.667 CA 1.589 19 residues pruned to eliminate duplicates Z: 42 43.071 2.069 0.937 0.624 0.951 0.683 CB 1.571 42 residues pruned to eliminate duplicates Z: 23 41.226 2.252 0.780 0.936 0.955 0.864 CB 1.599 23 residues pruned to eliminate duplicates Z: 26 46.508 2.282 0.939 0.867 0.960 0.840 CA 1.602 26 residues pruned to eliminate duplicates Z: 45 39.457 2.051 0.906 0.633 0.909 0.705 CB 1.478 45 residues pruned to eliminate duplicates Z: 46 34.937 2.058 0.671 0.617 0.933 0.578 CB 1.453 46 residues pruned to eliminate duplicates Z: 26 47.302 2.274 0.958 0.834 1.000 0.600 CB 1.592 26 residues pruned to eliminate duplicates Z: 47 40.964 2.117 0.809 0.633 0.935 0.652 CB 1.489 44 residues pruned to eliminate duplicates Z: 23 55.585 2.343 1.124 0.949 1.000 0.773 CB 1.643 23 residues pruned to eliminate duplicates Z: 26 53.827 2.281 1.170 0.884 0.960 0.680 CB 1.637 26 residues pruned to eliminate duplicates Z: 40 41.503 2.124 0.887 0.706 0.923 0.590 CB 1.489 40 residues pruned to eliminate duplicates Z: 30 46.549 2.143 1.042 0.784 1.000 0.655 CB 1.539 30 residues pruned to eliminate duplicates Z: 45 38.136 2.063 0.790 0.644 0.932 0.591 CB 1.461 45 residues pruned to eliminate duplicates Z: 43 41.890 2.101 0.858 0.653 0.976 0.524 CB 1.471 43 residues pruned to eliminate duplicates Z: 45 36.609 2.050 0.821 0.633 0.886 0.477 CB 1.472 45 residues pruned to eliminate duplicates Z: 44 37.505 2.057 0.724 0.670 0.930 0.558 CB 1.483 44 residues pruned to eliminate duplicates Z: 42 42.768 2.110 0.855 0.660 0.976 0.415 CB 1.508 42 residues pruned to eliminate duplicates Z: 34 42.795 2.135 1.072 0.738 0.939 0.515 CB 1.448 34 residues pruned to eliminate duplicates Z: 25 59.880 2.264 1.266 0.943 1.000 0.500 CB 1.651 25 residues pruned to eliminate duplicates Z: 27 50.668 2.247 1.259 0.854 0.923 0.538 CB 1.567 27 residues pruned to eliminate duplicates Z: 23 40.743 2.076 1.131 0.869 0.955 0.409 CB 1.503 23 residues pruned to eliminate duplicates Z: 42 42.091 2.102 0.943 0.678 0.927 0.463 CB 1.474 42 residues pruned to eliminate duplicates Z: 40 29.644 2.007 0.706 0.582 0.923 0.590 CB 1.388 40 residues pruned to eliminate duplicates Z: 42 43.801 2.053 1.044 0.686 0.951 0.439 CB 1.446 42 residues pruned to eliminate duplicates Z: 40 45.164 2.100 1.092 0.724 0.923 0.564 CB 1.458 40 residues pruned to eliminate duplicates Z: 46 37.490 2.015 0.873 0.636 0.933 0.511 CB 1.396 46 residues pruned to eliminate duplicates Z: 41 42.901 2.125 0.969 0.699 0.925 0.450 CB 1.461 41 residues pruned to eliminate duplicates Z: 47 34.183 1.990 0.802 0.597 0.891 0.435 CB 1.438 47 residues pruned to eliminate duplicates Z: 43 40.365 2.057 0.962 0.669 0.905 0.381 CB 1.459 43 residues pruned to eliminate duplicates Z: 42 35.737 2.062 0.886 0.577 0.878 0.293 CB 1.517 42 residues pruned to eliminate duplicates Z: 45 38.087 2.021 0.931 0.629 0.909 0.455 CB 1.433 45 residues pruned to eliminate duplicates Z: 43 42.029 2.066 0.921 0.661 0.952 0.452 CB 1.478 43 residues pruned to eliminate duplicates Z: 13 10.731 1.919 0.611 0.390 0.917 0.667 CB 1.228 13 residues pruned to eliminate duplicates Z: 39 40.329 2.103 0.985 0.646 0.895 0.421 CB 1.528 39 residues pruned to eliminate duplicates Z: 39 38.596 2.089 1.082 0.614 0.868 0.395 CB 1.488 39 residues pruned to eliminate duplicates Z: 15 14.453 1.942 0.681 0.457 0.786 0.571 N 1.574 15 residues pruned to eliminate duplicates Z: 17 9.314 1.813 0.582 0.315 0.625 0.375 CB 1.594 17 residues pruned to eliminate duplicates Z: 14 17.833 2.040 1.019 0.484 0.769 0.538 CB 1.586 14 residues pruned to eliminate duplicates Z: 45 40.559 2.141 1.034 0.607 0.864 0.386 CB 1.469 45 residues pruned to eliminate duplicates Z: 16 15.856 1.995 0.973 0.470 0.800 0.533 CB 1.341 16 residues pruned to eliminate duplicates Z: 22 14.909 1.916 0.928 0.354 0.810 0.476 CB 1.274 22 residues pruned to eliminate duplicates Z: 11 8.092 1.932 0.354 0.340 0.800 0.700 CB 1.455 11 residues pruned to eliminate duplicates Z: 23 11.344 1.910 0.658 0.330 0.773 0.409 CB 1.191 23 residues pruned to eliminate duplicates Z: 36 20.667 1.840 0.674 0.552 0.943 0.743 CB 1.144 36 residues pruned to eliminate duplicates Z: 8 11.862 2.006 0.937 0.418 0.857 0.714 CB 1.466 8 residues pruned to eliminate duplicates Z: 18 20.705 2.037 0.884 0.541 0.941 0.588 CB 1.336 18 residues pruned to eliminate duplicates Z: 31 17.455 1.935 0.575 0.442 0.900 0.600 CB 1.234 31 residues pruned to eliminate duplicates Z: 13 16.907 1.896 0.804 0.593 1.000 0.500 CA 1.305 13 residues pruned to eliminate duplicates Z: 21 15.300 1.911 0.400 0.500 0.950 0.600 CB 1.346 21 residues pruned to eliminate duplicates Z: 11 19.312 2.031 1.010 0.653 0.900 0.600 CB 1.442 11 residues pruned to eliminate duplicates Z: 21 17.011 1.956 0.598 0.567 0.850 0.750 CB 1.342 22 residues pruned to eliminate duplicates Z: 6 7.151 1.448 0.852 0.492 1.000 1.000 CA 1.202 6 residues pruned to eliminate duplicates Z: 11 14.904 2.008 0.789 0.568 0.900 0.700 CB 1.365 11 residues pruned to eliminate duplicates Z: 14 12.567 1.843 0.538 0.565 0.923 0.462 CB 1.250 14 residues pruned to eliminate duplicates Z: 12 14.330 1.967 0.813 0.592 0.818 0.545 CB 1.355 12 residues pruned to eliminate duplicates Z: 18 17.056 1.929 1.005 0.541 0.824 0.471 CB 1.248 18 residues pruned to eliminate duplicates Z: 23 16.316 1.848 0.618 0.487 0.909 0.500 CB 1.296 23 residues pruned to eliminate duplicates Z: 67 37.452 2.052 0.734 0.547 0.909 0.500 CB 1.361 67 residues pruned to eliminate duplicates Z: 10 5.504 1.786 0.133 0.399 0.889 0.556 CB 1.134 9 residues pruned to eliminate duplicates Z: 6 2.457 1.327 0.201 0.315 0.800 0.400 CA 1.058 Z: 6 4.647 1.631 0.655 0.346 0.800 0.600 CA 1.138 13 residues pruned to eliminate duplicates 116 residues left after pruning, divided into chains as follows: A: 47 B: 69 CC for partial structure against native data = 40.14 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.416, Connect. = 0.741 for dens.mod. cycle 1 = 0.300, Contrast = 0.478, Connect. = 0.762 for dens.mod. cycle 2 = 0.300, Contrast = 0.580, Connect. = 0.798 for dens.mod. cycle 3 = 0.300, Contrast = 0.573, Connect. = 0.792 for dens.mod. cycle 4 = 0.300, Contrast = 0.587, Connect. = 0.796 for dens.mod. cycle 5 = 0.300, Contrast = 0.581, Connect. = 0.792 for dens.mod. cycle 6 = 0.300, Contrast = 0.591, Connect. = 0.794 for dens.mod. cycle 7 = 0.300, Contrast = 0.587, Connect. = 0.792 for dens.mod. cycle 8 = 0.300, Contrast = 0.590, Connect. = 0.792 for dens.mod. cycle 9 = 0.300, Contrast = 0.592, Connect. = 0.791 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 899 peaks > 0.5 sigma used to seed fragment search Space for about 154 unique residues taking solvent into account 170 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 22 44.821 2.333 0.976 0.950 0.905 0.762 CA 1.617 B: 25 39.236 2.130 0.823 0.915 0.917 0.792 CA 1.590 25 residues pruned to eliminate duplicates C: 26 48.613 2.212 0.966 0.902 0.960 0.760 CA 1.662 22 residues pruned to eliminate duplicates D: 27 44.213 2.146 0.885 0.939 1.000 0.808 CA 1.490 27 residues pruned to eliminate duplicates E: 26 39.531 2.192 0.679 0.908 0.960 0.720 CA 1.589 26 residues pruned to eliminate duplicates F: 24 43.097 2.235 0.918 0.933 0.913 0.826 CA 1.602 24 residues pruned to eliminate duplicates G: 26 41.483 2.169 0.725 0.898 0.960 0.680 CA 1.652 26 residues pruned to eliminate duplicates H: 28 38.675 2.078 0.723 0.924 1.000 0.815 CA 1.460 28 residues pruned to eliminate duplicates I: 21 61.342 2.370 1.321 0.958 1.000 0.700 CA 1.711 22 residues pruned to eliminate duplicates J: 24 52.122 2.264 1.008 0.957 1.000 0.696 CA 1.641 24 residues pruned to eliminate duplicates K: 23 49.479 2.307 0.991 0.955 0.955 0.727 CA 1.654 23 residues pruned to eliminate duplicates L: 22 47.130 2.263 0.922 0.922 1.000 0.762 CB 1.662 22 residues pruned to eliminate duplicates M: 48 33.721 1.982 0.806 0.517 0.915 0.617 CB 1.477 N: 26 47.720 2.243 0.894 0.946 1.000 0.880 CA 1.553 26 residues pruned to eliminate duplicates O: 16 26.152 1.927 0.875 0.890 0.933 0.667 CB 1.440 16 residues pruned to eliminate duplicates P: 24 44.178 2.228 0.823 0.949 1.000 0.913 CA 1.565 24 residues pruned to eliminate duplicates Q: 15 25.434 1.973 0.686 0.807 1.000 0.500 CA 1.564 15 residues pruned to eliminate duplicates R: 23 52.834 2.301 1.186 0.899 0.955 0.636 CA 1.677 23 residues pruned to eliminate duplicates S: 14 16.861 1.992 0.830 0.498 0.846 0.538 CB 1.519 T: 6 8.128 1.904 0.936 0.563 0.600 0.600 CB 1.547 6 residues pruned to eliminate duplicates U: 38 31.352 2.037 0.608 0.599 0.919 0.568 CB 1.558 38 residues pruned to eliminate duplicates V: 16 13.495 1.964 0.581 0.388 0.867 0.467 CB 1.458 16 residues pruned to eliminate duplicates W: 6 8.329 1.905 1.057 0.519 0.600 0.400 C 1.556 6 residues pruned to eliminate duplicates X: 8 20.092 1.960 1.141 0.854 1.000 0.857 CA 1.337 8 residues pruned to eliminate duplicates Y: 6 8.633 1.924 1.115 0.580 0.600 0.600 CB 1.465 6 residues pruned to eliminate duplicates Z: 28 22.072 1.884 0.550 0.596 0.889 0.556 CB 1.493 28 residues pruned to eliminate duplicates Z: 15 25.789 1.947 0.763 0.889 1.000 0.929 CA 1.445 15 residues pruned to eliminate duplicates Z: 24 51.533 2.285 1.049 0.954 1.000 0.870 CA 1.578 24 residues pruned to eliminate duplicates Z: 14 12.815 1.930 0.724 0.406 0.846 0.385 CB 1.393 13 residues pruned to eliminate duplicates Z: 7 8.599 1.731 0.653 0.787 1.000 0.500 CB 0.953 7 residues pruned to eliminate duplicates Z: 34 30.782 2.040 0.668 0.653 0.939 0.636 CB 1.454 34 residues pruned to eliminate duplicates Z: 16 21.657 1.839 0.764 0.851 0.867 0.600 CB 1.472 16 residues pruned to eliminate duplicates Z: 16 24.007 1.951 0.731 0.839 0.933 0.800 CA 1.469 16 residues pruned to eliminate duplicates Z: 10 18.649 2.111 0.791 0.639 0.889 0.778 CB 1.624 7 residues pruned to eliminate duplicates Z: 7 8.712 1.964 0.814 0.821 0.667 0.667 CB 1.134 7 residues pruned to eliminate duplicates Z: 10 14.744 1.975 1.036 0.541 0.889 0.778 CB 1.321 Z: 23 49.881 2.324 1.011 0.952 0.955 0.727 CA 1.642 23 residues pruned to eliminate duplicates Z: 8 9.041 1.791 0.726 0.464 1.000 0.714 CB 1.147 7 residues pruned to eliminate duplicates Z: 6 7.929 1.960 0.433 0.581 1.000 1.000 CB 1.168 Z: 10 14.943 1.951 0.895 0.537 1.000 0.667 CB 1.299 10 residues pruned to eliminate duplicates Z: 7 6.015 1.830 0.458 0.450 0.833 0.667 CB 1.163 7 residues pruned to eliminate duplicates Z: 50 39.990 2.040 0.867 0.577 0.898 0.714 CB 1.551 51 residues pruned to eliminate duplicates Z: 21 16.529 1.861 0.686 0.526 0.900 0.700 CB 1.277 17 residues pruned to eliminate duplicates Z: 10 9.273 1.859 0.806 0.530 0.778 0.556 CB 1.149 10 residues pruned to eliminate duplicates Z: 46 44.277 2.113 0.858 0.630 0.956 0.689 CB 1.557 47 residues pruned to eliminate duplicates Z: 23 31.033 2.148 0.831 0.558 0.955 0.682 CB 1.665 23 residues pruned to eliminate duplicates Z: 21 20.702 1.702 0.727 0.843 0.950 0.750 CA 1.235 21 residues pruned to eliminate duplicates Z: 10 10.512 1.966 0.623 0.460 0.889 0.556 CB 1.287 10 residues pruned to eliminate duplicates Z: 15 23.675 1.973 0.618 0.881 1.000 0.571 CA 1.435 15 residues pruned to eliminate duplicates Z: 15 12.803 1.997 0.687 0.334 0.857 0.429 CB 1.421 15 residues pruned to eliminate duplicates Z: 13 18.241 2.118 0.940 0.437 0.917 0.583 CA 1.491 13 residues pruned to eliminate duplicates Z: 8 10.458 1.963 0.482 0.579 0.857 0.714 CB 1.469 8 residues pruned to eliminate duplicates Z: 11 7.306 1.727 0.269 0.431 1.000 0.700 CB 1.133 11 residues pruned to eliminate duplicates Z: 22 56.539 2.370 1.222 0.947 0.952 0.714 CA 1.700 22 residues pruned to eliminate duplicates Z: 8 4.546 1.647 0.208 0.505 0.857 0.714 CB 1.002 Z: 33 40.108 2.159 0.625 0.766 1.000 0.844 CA 1.596 29 residues pruned to eliminate duplicates Z: 15 21.394 1.950 0.982 0.491 1.000 0.786 CA 1.494 16 residues pruned to eliminate duplicates Z: 25 57.664 2.231 1.282 0.935 0.958 0.333 CA 1.681 29 residues pruned to eliminate duplicates Z: 38 30.811 2.048 0.599 0.604 0.865 0.703 CB 1.620 38 residues pruned to eliminate duplicates Z: 18 14.330 1.953 0.792 0.367 0.824 0.529 CB 1.391 26 residues pruned to eliminate duplicates Z: 11 10.558 1.889 0.673 0.649 0.800 0.600 CB 1.150 11 residues pruned to eliminate duplicates Z: 25 55.168 2.268 1.051 0.950 1.000 0.417 CA 1.670 25 residues pruned to eliminate duplicates Z: 8 4.261 1.701 0.359 0.351 0.857 0.714 CB 0.955 8 residues pruned to eliminate duplicates Z: 17 25.008 1.808 0.808 0.856 1.000 0.688 CB 1.411 17 residues pruned to eliminate duplicates Z: 15 25.015 1.974 0.797 0.895 0.857 0.571 CA 1.576 15 residues pruned to eliminate duplicates Z: 14 22.735 1.916 0.874 0.870 0.923 0.538 CB 1.389 14 residues pruned to eliminate duplicates Z: 16 24.640 1.965 0.596 0.822 1.000 0.667 CB 1.534 16 residues pruned to eliminate duplicates Z: 9 8.307 1.775 0.586 0.567 0.875 0.625 CB 1.118 9 residues pruned to eliminate duplicates Z: 16 28.185 1.879 0.837 0.937 1.000 1.000 CA 1.467 16 residues pruned to eliminate duplicates Z: 37 33.559 2.023 0.688 0.643 0.944 0.611 CB 1.517 37 residues pruned to eliminate duplicates Z: 7 7.851 1.856 0.334 0.479 0.833 0.667 CB 1.586 7 residues pruned to eliminate duplicates Z: 16 18.891 1.877 0.996 0.504 0.933 0.600 CB 1.389 16 residues pruned to eliminate duplicates Z: 12 11.686 1.835 0.766 0.449 0.909 0.545 CB 1.261 12 residues pruned to eliminate duplicates Z: 7 4.790 1.631 0.867 0.424 0.667 0.500 N 1.043 Z: 16 17.898 1.884 0.910 0.471 0.933 0.733 CA 1.418 16 residues pruned to eliminate duplicates Z: 29 18.016 1.906 0.604 0.509 0.857 0.571 CB 1.288 29 residues pruned to eliminate duplicates Z: 37 37.118 2.138 0.883 0.648 0.861 0.222 CB 1.554 37 residues pruned to eliminate duplicates Z: 23 49.726 2.292 1.052 0.938 1.000 0.727 CA 1.567 23 residues pruned to eliminate duplicates Z: 12 11.620 1.828 0.549 0.602 0.818 0.636 CB 1.372 12 residues pruned to eliminate duplicates Z: 14 21.120 2.067 0.851 0.543 1.000 0.692 CB 1.467 14 residues pruned to eliminate duplicates Z: 6 16.440 2.259 0.717 0.793 1.000 0.400 CB 1.466 6 residues pruned to eliminate duplicates Z: 9 12.957 1.712 0.825 0.688 0.875 0.625 CB 1.410 Z: 16 23.056 1.931 0.625 0.899 0.933 0.867 CA 1.453 16 residues pruned to eliminate duplicates Z: 8 8.601 1.766 0.612 0.631 0.857 0.429 CB 1.178 17 residues pruned to eliminate duplicates Z: 7 9.429 1.845 0.606 0.526 0.833 0.667 CB 1.519 7 residues pruned to eliminate duplicates Z: 7 13.480 2.252 0.609 0.815 0.833 0.667 CB 1.385 7 residues pruned to eliminate duplicates Z: 16 29.485 1.966 0.971 0.856 0.933 0.533 CA 1.553 16 residues pruned to eliminate duplicates Z: 14 18.899 2.053 0.853 0.411 1.000 0.692 CA 1.513 14 residues pruned to eliminate duplicates Z: 15 7.248 1.656 0.583 0.446 0.857 0.571 CB 0.912 15 residues pruned to eliminate duplicates Z: 14 17.415 2.027 0.876 0.519 0.846 0.692 CA 1.473 14 residues pruned to eliminate duplicates Z: 11 8.026 1.750 0.819 0.495 0.800 0.500 CB 1.002 11 residues pruned to eliminate duplicates Z: 20 20.087 1.960 0.735 0.572 0.895 0.684 CB 1.412 20 residues pruned to eliminate duplicates Z: 8 10.124 1.958 0.194 0.722 1.000 1.000 CB 1.339 8 residues pruned to eliminate duplicates Z: 7 9.726 1.801 0.413 0.584 1.000 1.000 CB 1.439 7 residues pruned to eliminate duplicates Z: 9 10.019 1.711 0.659 0.605 1.000 0.875 CB 1.130 Z: 22 53.672 2.346 1.208 0.943 0.952 0.619 CA 1.645 22 residues pruned to eliminate duplicates Z: 11 10.521 1.886 0.751 0.638 0.800 0.700 CB 1.107 11 residues pruned to eliminate duplicates Z: 26 52.527 2.173 1.034 0.951 1.000 0.560 CA 1.639 26 residues pruned to eliminate duplicates Z: 9 11.977 1.708 0.881 0.695 0.875 0.750 N 1.261 Z: 9 10.257 1.946 0.793 0.725 0.875 0.750 CB 0.970 Z: 41 39.792 2.079 0.725 0.710 0.950 0.675 CB 1.526 46 residues pruned to eliminate duplicates Z: 20 16.048 1.940 0.590 0.513 0.789 0.474 CB 1.492 20 residues pruned to eliminate duplicates Z: 6 2.495 1.535 -0.394 0.569 1.000 0.600 CB 1.123 Z: 28 30.787 1.998 0.716 0.703 1.000 0.667 CB 1.436 28 residues pruned to eliminate duplicates Z: 25 63.569 2.264 1.316 0.948 1.000 0.417 CA 1.709 25 residues pruned to eliminate duplicates Z: 36 29.111 1.953 0.740 0.584 0.914 0.629 CB 1.461 36 residues pruned to eliminate duplicates Z: 11 6.282 1.575 0.274 0.581 0.900 0.600 CB 1.018 11 residues pruned to eliminate duplicates Z: 9 5.960 1.759 0.018 0.450 1.000 0.750 CB 1.239 9 residues pruned to eliminate duplicates Z: 22 30.760 2.010 0.706 0.883 0.952 0.762 CA 1.486 22 residues pruned to eliminate duplicates Z: 8 3.466 1.502 0.546 0.355 0.571 0.429 CA 1.154 Z: 13 11.565 1.614 0.618 0.847 0.833 0.417 CB 1.139 13 residues pruned to eliminate duplicates Z: 12 8.499 1.665 0.306 0.601 1.000 0.818 CB 1.070 12 residues pruned to eliminate duplicates 8 1.583 1.306 -0.198 0.225 0.857 0.571 CA 0.919 ? Z: 27 47.272 2.102 1.189 0.890 0.962 0.538 CA 1.508 27 residues pruned to eliminate duplicates Z: 16 18.355 1.935 0.380 0.922 0.933 0.867 CA 1.337 16 residues pruned to eliminate duplicates Z: 7 4.322 1.587 0.255 0.556 0.833 0.500 CB 1.007 Z: 32 46.307 2.170 1.041 0.768 0.935 0.387 CB 1.583 32 residues pruned to eliminate duplicates Z: 32 48.712 2.120 1.085 0.787 0.968 0.419 CA 1.590 32 residues pruned to eliminate duplicates Z: 6 9.307 2.030 0.816 0.441 1.000 0.600 CA 1.201 6 residues pruned to eliminate duplicates Z: 17 16.103 1.814 0.669 0.700 0.938 0.562 CB 1.182 17 residues pruned to eliminate duplicates Z: 25 15.915 1.881 0.571 0.428 0.875 0.583 CB 1.353 25 residues pruned to eliminate duplicates Z: 6 4.553 1.688 0.379 0.434 1.000 0.600 CB 0.937 6 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 14 18.486 2.057 0.940 0.423 0.923 0.538 CA 1.508 14 residues pruned to eliminate duplicates Z: 15 14.300 1.997 0.654 0.393 0.857 0.643 CA 1.512 15 residues pruned to eliminate duplicates Z: 49 43.224 2.097 0.859 0.584 0.938 0.604 CB 1.576 49 residues pruned to eliminate duplicates Z: 50 44.098 2.051 0.901 0.576 0.939 0.633 CB 1.600 49 residues pruned to eliminate duplicates Z: 6 4.782 1.592 0.477 0.331 1.000 0.600 CA 1.095 6 residues pruned to eliminate duplicates Z: 49 40.382 2.072 0.817 0.574 0.896 0.604 CB 1.608 49 residues pruned to eliminate duplicates Z: 42 32.969 2.049 0.684 0.588 0.878 0.585 CB 1.563 42 residues pruned to eliminate duplicates Z: 39 34.713 2.042 0.727 0.617 0.868 0.658 CB 1.645 39 residues pruned to eliminate duplicates Z: 45 30.254 1.979 0.697 0.527 0.864 0.523 CB 1.531 45 residues pruned to eliminate duplicates Z: 24 33.622 2.046 0.813 0.754 0.957 0.696 CB 1.575 24 residues pruned to eliminate duplicates Z: 36 38.472 2.063 0.874 0.648 0.886 0.629 CB 1.655 36 residues pruned to eliminate duplicates Z: 39 35.610 2.066 0.731 0.609 0.921 0.684 CB 1.581 39 residues pruned to eliminate duplicates Z: 40 38.203 2.072 0.813 0.621 0.923 0.641 CB 1.573 40 residues pruned to eliminate duplicates Z: 40 36.520 2.035 0.861 0.603 0.923 0.615 CB 1.517 40 residues pruned to eliminate duplicates Z: 23 36.651 2.071 0.973 0.765 0.955 0.773 CB 1.584 23 residues pruned to eliminate duplicates Z: 24 35.588 2.065 1.058 0.674 0.913 0.696 CB 1.629 24 residues pruned to eliminate duplicates Z: 43 34.745 1.999 0.758 0.614 0.905 0.619 CB 1.512 43 residues pruned to eliminate duplicates Z: 46 30.234 1.987 0.738 0.523 0.844 0.511 CB 1.510 46 residues pruned to eliminate duplicates Z: 38 38.206 2.076 0.788 0.615 0.946 0.568 CB 1.605 38 residues pruned to eliminate duplicates Z: 40 32.588 2.062 0.671 0.567 0.897 0.590 CB 1.583 40 residues pruned to eliminate duplicates Z: 38 30.601 2.065 0.655 0.577 0.865 0.676 CB 1.580 38 residues pruned to eliminate duplicates Z: 39 35.708 2.039 0.780 0.599 0.947 0.553 CB 1.533 39 residues pruned to eliminate duplicates Z: 39 35.666 2.094 0.683 0.603 0.895 0.579 CB 1.664 39 residues pruned to eliminate duplicates Z: 35 34.736 1.991 0.852 0.646 0.912 0.647 CB 1.547 35 residues pruned to eliminate duplicates Z: 42 34.990 2.035 0.667 0.637 0.902 0.707 CB 1.569 42 residues pruned to eliminate duplicates Z: 35 37.442 2.095 0.826 0.633 0.912 0.735 CB 1.625 35 residues pruned to eliminate duplicates Z: 37 33.918 2.111 0.717 0.606 0.861 0.639 CB 1.638 37 residues pruned to eliminate duplicates Z: 47 30.622 1.950 0.610 0.560 0.935 0.500 CB 1.451 47 residues pruned to eliminate duplicates Z: 38 34.090 2.062 0.826 0.603 0.865 0.703 CB 1.560 38 residues pruned to eliminate duplicates Z: 38 34.679 2.053 0.721 0.610 0.892 0.730 CB 1.630 38 residues pruned to eliminate duplicates Z: 34 38.155 2.121 0.786 0.642 0.939 0.485 CB 1.635 34 residues pruned to eliminate duplicates Z: 42 33.926 2.012 0.733 0.581 0.902 0.488 CB 1.557 42 residues pruned to eliminate duplicates Z: 38 33.191 2.100 0.704 0.608 0.892 0.622 CB 1.543 38 residues pruned to eliminate duplicates Z: 41 37.625 2.035 0.745 0.618 0.950 0.625 CB 1.577 43 residues pruned to eliminate duplicates Z: 6 8.070 2.055 1.015 0.372 0.800 0.800 CA 1.249 6 residues pruned to eliminate duplicates Z: 16 17.649 2.072 0.638 0.530 0.800 0.533 CB 1.629 16 residues pruned to eliminate duplicates Z: 11 20.934 2.100 0.843 0.572 0.900 0.700 CA 1.772 11 residues pruned to eliminate duplicates Z: 14 17.077 2.098 0.548 0.500 0.846 0.615 CB 1.725 14 residues pruned to eliminate duplicates Z: 14 19.810 2.088 0.545 0.575 0.923 0.692 CB 1.717 14 residues pruned to eliminate duplicates Z: 16 16.979 1.957 0.484 0.548 0.867 0.733 CA 1.662 16 residues pruned to eliminate duplicates Z: 35 37.144 2.067 0.927 0.685 0.912 0.706 CB 1.481 35 residues pruned to eliminate duplicates Z: 44 38.629 2.097 0.642 0.662 0.977 0.744 CB 1.507 44 residues pruned to eliminate duplicates Z: 46 36.842 2.030 0.746 0.625 0.911 0.622 CB 1.512 46 residues pruned to eliminate duplicates Z: 43 44.106 2.119 0.856 0.667 0.952 0.667 CB 1.556 43 residues pruned to eliminate duplicates Z: 24 51.472 2.378 0.938 0.869 1.000 0.826 CA 1.701 21 residues pruned to eliminate duplicates Z: 25 51.017 2.247 0.968 0.962 1.000 0.875 CA 1.611 25 residues pruned to eliminate duplicates Z: 45 39.274 2.064 0.773 0.637 0.932 0.614 CB 1.527 45 residues pruned to eliminate duplicates Z: 25 46.444 2.331 0.975 0.830 0.958 0.667 CA 1.615 25 residues pruned to eliminate duplicates Z: 26 45.796 2.271 1.039 0.787 0.960 0.520 CA 1.601 26 residues pruned to eliminate duplicates Z: 26 58.204 2.263 1.193 0.911 1.000 0.720 CA 1.662 26 residues pruned to eliminate duplicates Z: 41 42.987 2.146 0.798 0.693 0.950 0.675 CB 1.554 41 residues pruned to eliminate duplicates Z: 46 38.013 2.078 0.782 0.624 0.889 0.600 CB 1.533 46 residues pruned to eliminate duplicates Z: 24 52.108 2.354 1.182 0.864 0.957 0.783 CA 1.622 24 residues pruned to eliminate duplicates Z: 40 45.128 2.173 0.839 0.701 0.949 0.538 CB 1.587 40 residues pruned to eliminate duplicates Z: 33 44.261 2.167 0.910 0.749 0.938 0.656 CB 1.615 33 residues pruned to eliminate duplicates Z: 27 45.878 2.228 0.983 0.808 0.962 0.577 CA 1.619 27 residues pruned to eliminate duplicates Z: 26 46.198 2.255 1.167 0.755 0.960 0.520 CA 1.570 26 residues pruned to eliminate duplicates Z: 44 39.624 2.097 0.772 0.645 0.907 0.465 CB 1.566 44 residues pruned to eliminate duplicates Z: 44 33.661 2.084 0.674 0.642 0.860 0.488 CB 1.497 44 residues pruned to eliminate duplicates Z: 27 49.110 2.249 1.147 0.762 0.962 0.615 CA 1.644 27 residues pruned to eliminate duplicates Z: 45 36.829 2.039 0.839 0.634 0.886 0.341 CB 1.473 45 residues pruned to eliminate duplicates Z: 26 49.286 2.255 1.092 0.795 1.000 0.360 CA 1.613 26 residues pruned to eliminate duplicates Z: 27 52.856 2.238 1.163 0.838 0.962 0.385 CB 1.665 27 residues pruned to eliminate duplicates Z: 41 43.092 2.119 0.894 0.668 0.925 0.400 CB 1.572 41 residues pruned to eliminate duplicates Z: 43 40.255 2.094 0.875 0.657 0.905 0.452 CB 1.511 43 residues pruned to eliminate duplicates Z: 41 46.192 2.133 0.949 0.691 0.950 0.575 CB 1.552 41 residues pruned to eliminate duplicates Z: 51 37.240 1.983 0.799 0.624 0.900 0.440 CB 1.458 7 residues pruned to eliminate duplicates Z: 10 7.906 1.478 0.555 0.573 1.000 0.556 CA 1.068 10 residues pruned to eliminate duplicates Z: 7 6.249 1.906 0.230 0.335 1.000 0.500 CB 1.303 7 residues pruned to eliminate duplicates Z: 48 40.563 2.096 0.888 0.628 0.894 0.383 CB 1.483 46 residues pruned to eliminate duplicates Z: 6 6.858 1.735 0.647 0.277 1.000 0.600 C 1.382 4 residues pruned to eliminate duplicates Z: 6 2.784 1.562 0.559 0.213 0.800 0.400 CB 0.896 6 residues pruned to eliminate duplicates Z: 12 9.402 1.850 0.572 0.499 0.727 0.545 CB 1.342 12 residues pruned to eliminate duplicates Z: 26 21.059 1.946 0.819 0.511 0.840 0.560 CB 1.401 15 residues pruned to eliminate duplicates Z: 6 7.882 1.495 0.855 0.445 1.000 0.400 N 1.345 6 residues pruned to eliminate duplicates Z: 6 3.748 1.381 0.367 0.434 1.000 0.800 N 0.950 5 residues pruned to eliminate duplicates Z: 6 2.874 1.280 0.589 0.698 0.800 0.800 N 0.659 6 residues pruned to eliminate duplicates 115 residues left after pruning, divided into chains as follows: A: 48 B: 67 CC for partial structure against native data = 38.78 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.419, Connect. = 0.739 for dens.mod. cycle 1 = 0.300, Contrast = 0.476, Connect. = 0.755 for dens.mod. cycle 2 = 0.300, Contrast = 0.577, Connect. = 0.795 for dens.mod. cycle 3 = 0.300, Contrast = 0.571, Connect. = 0.791 for dens.mod. cycle 4 = 0.300, Contrast = 0.583, Connect. = 0.793 for dens.mod. cycle 5 = 0.300, Contrast = 0.578, Connect. = 0.790 for dens.mod. cycle 6 = 0.300, Contrast = 0.584, Connect. = 0.790 for dens.mod. cycle 7 = 0.300, Contrast = 0.584, Connect. = 0.790 for dens.mod. cycle 8 = 0.300, Contrast = 0.589, Connect. = 0.790 for dens.mod. cycle 9 = 0.300, Contrast = 0.588, Connect. = 0.790 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 922 peaks > 0.5 sigma used to seed fragment search Space for about 154 unique residues taking solvent into account 169 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 25 47.240 2.256 0.881 0.930 0.958 0.750 CA 1.659 B: 24 50.547 2.287 1.105 0.948 0.957 0.826 CA 1.580 25 residues pruned to eliminate duplicates C: 24 49.460 2.283 0.970 0.936 0.957 0.739 CB 1.670 24 residues pruned to eliminate duplicates D: 24 53.030 2.280 1.109 0.952 0.957 0.652 CB 1.655 23 residues pruned to eliminate duplicates E: 25 42.072 2.209 0.861 0.949 0.958 0.875 CA 1.504 25 residues pruned to eliminate duplicates F: 6 6.178 2.015 0.880 0.693 0.600 0.400 CB 1.019 G: 25 41.728 2.258 0.674 0.939 0.958 0.917 CA 1.634 25 residues pruned to eliminate duplicates H: 28 43.348 2.087 0.940 0.910 0.926 0.556 CA 1.577 28 residues pruned to eliminate duplicates I: 23 49.266 2.289 0.904 0.937 1.000 0.773 CA 1.677 25 residues pruned to eliminate duplicates J: 26 41.962 2.139 0.814 0.945 0.960 0.880 CA 1.559 26 residues pruned to eliminate duplicates K: 24 39.191 2.163 0.795 0.899 0.913 0.696 CA 1.647 23 residues pruned to eliminate duplicates L: 23 49.412 2.315 0.929 0.943 0.955 0.864 CA 1.712 23 residues pruned to eliminate duplicates M: 8 12.900 1.855 0.975 0.501 1.000 0.714 CB 1.329 N: 26 42.749 2.169 1.046 0.911 0.880 0.640 CB 1.552 26 residues pruned to eliminate duplicates O: 22 49.726 2.321 1.040 0.938 0.952 0.714 CA 1.673 22 residues pruned to eliminate duplicates P: 7 9.346 1.861 0.973 0.540 0.667 0.500 CA 1.499 6 residues pruned to eliminate duplicates Q: 26 44.670 2.240 0.907 0.944 0.920 0.720 CA 1.574 26 residues pruned to eliminate duplicates R: 27 44.010 2.112 0.859 0.924 1.000 0.731 CA 1.544 27 residues pruned to eliminate duplicates S: 25 41.665 2.234 0.720 0.935 0.958 0.875 CA 1.609 25 residues pruned to eliminate duplicates T: 40 27.851 2.019 0.580 0.580 0.872 0.590 CB 1.485 7 residues pruned to eliminate duplicates U: 17 25.709 1.845 0.640 0.904 1.000 0.750 CB 1.514 17 residues pruned to eliminate duplicates V: 16 25.628 1.966 0.680 0.860 0.933 0.667 CB 1.579 20 residues pruned to eliminate duplicates W: 23 36.159 2.231 0.680 0.949 0.955 0.864 CA 1.487 23 residues pruned to eliminate duplicates X: 24 41.056 2.212 0.831 0.947 0.957 0.913 CA 1.526 24 residues pruned to eliminate duplicates Y: 26 48.713 2.163 1.039 0.929 0.960 0.640 CA 1.611 26 residues pruned to eliminate duplicates Z: 12 12.853 1.944 0.668 0.598 0.818 0.364 CB 1.331 Z: 15 20.631 1.966 0.665 0.875 0.786 0.643 CA 1.560 15 residues pruned to eliminate duplicates Z: 8 10.599 1.820 0.705 0.469 1.000 0.429 CB 1.332 8 residues pruned to eliminate duplicates Z: 14 12.057 1.803 0.685 0.568 0.846 0.538 CB 1.218 13 residues pruned to eliminate duplicates Z: 16 29.192 1.970 0.719 0.901 1.000 0.800 CB 1.589 16 residues pruned to eliminate duplicates Z: 40 36.425 2.048 0.738 0.608 0.923 0.692 CB 1.602 36 residues pruned to eliminate duplicates Z: 9 6.607 1.776 0.516 0.313 0.750 0.625 CB 1.423 8 residues pruned to eliminate duplicates Z: 15 13.241 1.916 0.821 0.450 0.857 0.429 CB 1.245 Z: 48 38.723 2.102 0.718 0.565 0.915 0.638 CB 1.606 52 residues pruned to eliminate duplicates Z: 19 27.485 2.171 0.970 0.571 0.833 0.611 CB 1.697 19 residues pruned to eliminate duplicates Z: 15 24.963 2.000 0.439 0.896 1.000 0.929 CA 1.660 15 residues pruned to eliminate duplicates Z: 6 14.007 2.032 1.133 0.789 1.000 0.400 CA 1.121 6 residues pruned to eliminate duplicates Z: 6 21.473 2.216 0.925 0.809 1.000 0.800 CB 1.719 6 residues pruned to eliminate duplicates Z: 8 9.488 1.829 1.053 0.662 0.714 0.571 CB 1.151 8 residues pruned to eliminate duplicates Z: 26 44.629 2.289 0.828 0.806 1.000 0.800 CA 1.633 26 residues pruned to eliminate duplicates Z: 10 6.479 1.682 0.532 0.399 0.778 0.333 CB 1.198 Z: 9 16.180 1.911 0.709 0.890 1.000 1.000 CB 1.259 9 residues pruned to eliminate duplicates Z: 15 4.812 1.696 0.449 0.167 0.643 0.357 CA 1.221 7 residues pruned to eliminate duplicates Z: 15 21.654 1.984 0.585 0.863 0.929 0.786 CA 1.454 15 residues pruned to eliminate duplicates Z: 50 39.562 2.017 0.807 0.606 0.939 0.714 CB 1.494 50 residues pruned to eliminate duplicates Z: 26 55.401 2.206 1.252 0.906 0.960 0.560 CA 1.652 25 residues pruned to eliminate duplicates Z: 14 20.779 2.060 0.913 0.451 1.000 0.615 CB 1.538 14 residues pruned to eliminate duplicates Z: 11 17.454 1.962 0.792 0.643 1.000 0.700 CB 1.373 13 residues pruned to eliminate duplicates Z: 10 14.993 1.909 0.862 0.679 1.000 0.667 CB 1.193 10 residues pruned to eliminate duplicates Z: 15 23.936 1.971 0.528 0.871 1.000 0.786 CA 1.549 15 residues pruned to eliminate duplicates Z: 23 44.089 2.277 0.959 0.936 0.955 0.727 CA 1.537 23 residues pruned to eliminate duplicates Z: 23 60.323 2.284 1.260 0.948 1.000 0.818 CA 1.721 23 residues pruned to eliminate duplicates Z: 17 23.823 1.903 0.619 0.890 0.938 0.688 CA 1.484 17 residues pruned to eliminate duplicates Z: 25 54.211 2.280 1.060 0.948 0.958 0.750 CA 1.698 25 residues pruned to eliminate duplicates Z: 17 14.245 1.823 0.627 0.563 0.875 0.688 CB 1.290 16 residues pruned to eliminate duplicates Z: 25 39.371 2.211 0.733 0.950 0.958 0.917 CA 1.509 25 residues pruned to eliminate duplicates Z: 14 21.336 2.032 0.950 0.462 1.000 0.769 CB 1.552 14 residues pruned to eliminate duplicates Z: 18 21.995 1.846 0.572 0.893 0.941 0.765 CB 1.402 18 residues pruned to eliminate duplicates Z: 28 31.864 2.031 0.817 0.662 0.963 0.630 CB 1.485 28 residues pruned to eliminate duplicates Z: 50 41.620 2.063 0.883 0.566 0.918 0.571 CB 1.563 60 residues pruned to eliminate duplicates Z: 6 6.718 1.754 0.851 0.592 0.800 0.600 N 1.059 Z: 18 12.556 1.852 0.251 0.479 0.882 0.471 CB 1.522 10 residues pruned to eliminate duplicates Z: 15 23.297 1.988 0.452 0.874 1.000 0.714 CB 1.570 15 residues pruned to eliminate duplicates Z: 43 39.176 2.056 0.899 0.647 0.905 0.381 CB 1.491 32 residues pruned to eliminate duplicates Z: 8 6.428 1.509 0.977 0.547 0.857 0.429 CB 0.908 8 residues pruned to eliminate duplicates Z: 21 12.985 1.796 0.934 0.353 0.900 0.550 CB 1.090 21 residues pruned to eliminate duplicates Z: 15 22.370 1.943 0.607 0.867 0.929 0.786 CA 1.508 15 residues pruned to eliminate duplicates Z: 48 39.540 2.077 0.767 0.566 0.936 0.660 CB 1.574 48 residues pruned to eliminate duplicates Z: 7 13.459 2.197 0.636 0.822 0.833 0.667 CB 1.388 7 residues pruned to eliminate duplicates Z: 17 25.888 1.886 0.742 0.924 1.000 0.875 CA 1.383 17 residues pruned to eliminate duplicates Z: 32 24.850 1.954 0.748 0.576 0.839 0.613 CB 1.448 32 residues pruned to eliminate duplicates Z: 21 11.953 1.792 0.513 0.458 0.850 0.550 CB 1.211 21 residues pruned to eliminate duplicates Z: 15 17.307 1.916 0.513 0.563 0.929 0.786 CB 1.618 15 residues pruned to eliminate duplicates Z: 15 18.576 2.018 0.825 0.448 0.929 0.643 CB 1.531 15 residues pruned to eliminate duplicates Z: 8 8.384 1.750 0.532 0.507 0.857 0.714 CB 1.369 8 residues pruned to eliminate duplicates Z: 15 18.598 1.928 0.389 0.889 0.929 0.786 CA 1.439 15 residues pruned to eliminate duplicates Z: 25 45.253 2.166 1.066 0.918 0.917 0.375 CA 1.588 25 residues pruned to eliminate duplicates Z: 17 16.606 1.832 0.709 0.760 0.812 0.500 CA 1.296 17 residues pruned to eliminate duplicates Z: 46 21.428 1.782 0.560 0.585 0.889 0.667 CB 1.191 46 residues pruned to eliminate duplicates Z: 27 47.260 2.188 1.020 0.914 0.923 0.462 CA 1.607 27 residues pruned to eliminate duplicates Z: 27 45.583 2.118 0.986 0.909 0.962 0.423 CB 1.569 27 residues pruned to eliminate duplicates Z: 12 18.493 2.009 0.872 0.652 0.818 0.727 CA 1.573 12 residues pruned to eliminate duplicates Z: 10 7.038 1.624 0.403 0.518 0.889 0.333 CB 1.137 2 residues pruned to eliminate duplicates Z: 19 12.470 1.738 0.574 0.449 0.833 0.500 CB 1.359 19 residues pruned to eliminate duplicates Z: 7 13.044 1.628 0.826 0.824 1.000 1.000 N 1.353 7 residues pruned to eliminate duplicates Z: 46 39.255 2.023 0.803 0.644 0.956 0.556 CB 1.467 46 residues pruned to eliminate duplicates Z: 8 14.682 1.859 0.798 0.624 1.000 0.857 CB 1.478 9 residues pruned to eliminate duplicates Z: 34 19.912 1.809 0.772 0.513 0.879 0.667 CB 1.215 22 residues pruned to eliminate duplicates Z: 26 51.810 2.223 1.033 0.936 0.960 0.640 CA 1.664 26 residues pruned to eliminate duplicates Z: 15 24.356 1.929 0.742 0.896 0.929 0.929 CA 1.495 15 residues pruned to eliminate duplicates Z: 16 13.344 1.802 0.469 0.614 0.867 0.733 CB 1.349 16 residues pruned to eliminate duplicates Z: 31 43.848 2.156 0.799 0.840 0.967 0.733 CA 1.593 31 residues pruned to eliminate duplicates Z: 20 13.579 1.810 0.657 0.506 0.895 0.474 CB 1.154 23 residues pruned to eliminate duplicates Z: 6 3.773 1.782 -0.161 0.689 1.000 0.600 CB 0.950 Z: 15 14.275 1.965 0.749 0.449 0.786 0.571 CB 1.490 15 residues pruned to eliminate duplicates Z: 14 12.269 2.012 0.599 0.223 0.923 0.385 CB 1.586 13 residues pruned to eliminate duplicates Z: 16 22.639 1.921 0.465 0.910 1.000 0.867 CA 1.473 16 residues pruned to eliminate duplicates Z: 10 6.231 1.713 0.338 0.295 1.000 0.444 CB 1.140 10 residues pruned to eliminate duplicates Z: 10 5.857 1.570 0.372 0.556 0.778 0.667 CB 1.103 10 residues pruned to eliminate duplicates Z: 27 20.822 1.924 0.662 0.498 0.885 0.423 CB 1.446 23 residues pruned to eliminate duplicates Z: 25 48.249 2.209 0.922 0.939 1.000 0.917 CA 1.612 25 residues pruned to eliminate duplicates Z: 7 2.433 1.673 -0.369 0.794 1.000 1.000 CB 0.727 7 residues pruned to eliminate duplicates Z: 33 36.060 2.102 0.714 0.667 0.969 0.656 CB 1.565 33 residues pruned to eliminate duplicates Z: 26 57.244 2.231 1.184 0.956 0.960 0.480 CA 1.681 26 residues pruned to eliminate duplicates Z: 10 7.625 1.827 0.377 0.644 0.889 0.778 CB 0.993 10 residues pruned to eliminate duplicates Z: 9 9.453 1.940 0.514 0.626 0.875 0.625 CB 1.154 9 residues pruned to eliminate duplicates Z: 28 17.707 1.804 0.717 0.472 0.889 0.481 CB 1.273 28 residues pruned to eliminate duplicates Z: 47 36.442 2.064 0.820 0.564 0.870 0.565 CB 1.546 56 residues pruned to eliminate duplicates Z: 48 41.903 2.076 0.824 0.606 0.915 0.681 CB 1.595 49 residues pruned to eliminate duplicates Z: 13 16.075 2.001 0.775 0.419 0.917 0.583 CB 1.550 13 residues pruned to eliminate duplicates Z: 27 29.770 2.103 0.868 0.549 0.885 0.577 CB 1.601 27 residues pruned to eliminate duplicates Z: 46 38.368 1.998 0.756 0.648 0.911 0.578 CB 1.559 46 residues pruned to eliminate duplicates Z: 26 49.707 2.241 1.036 0.936 0.920 0.480 CA 1.649 26 residues pruned to eliminate duplicates Z: 9 3.377 1.605 0.533 0.149 0.750 0.500 CA 0.997 Z: 13 19.070 2.124 0.896 0.418 1.000 0.667 CB 1.489 12 residues pruned to eliminate duplicates Z: 18 26.292 1.788 0.885 0.851 0.941 0.882 CA 1.488 18 residues pruned to eliminate duplicates Z: 29 21.736 1.992 0.869 0.433 0.786 0.500 CB 1.505 29 residues pruned to eliminate duplicates Z: 6 2.481 1.910 0.201 0.303 0.800 0.600 CB 0.752 6 residues pruned to eliminate duplicates Z: 50 35.360 2.009 0.736 0.593 0.918 0.592 CB 1.443 50 residues pruned to eliminate duplicates Z: 17 12.845 1.792 0.632 0.645 0.812 0.312 CB 1.180 17 residues pruned to eliminate duplicates Z: 47 28.279 1.993 0.697 0.585 0.870 0.674 CB 1.307 47 residues pruned to eliminate duplicates Z: 25 56.378 2.268 1.181 0.928 0.958 0.583 CB 1.700 25 residues pruned to eliminate duplicates 9 1.989 1.225 0.129 0.224 0.750 0.500 CA 0.936 ? Z: 9 6.041 1.626 0.180 0.506 1.000 0.750 CB 1.106 9 residues pruned to eliminate duplicates Z: 9 8.247 1.839 0.294 0.501 0.875 0.750 N 1.400 9 residues pruned to eliminate duplicates Z: 23 15.512 1.896 0.669 0.388 0.909 0.500 CB 1.294 23 residues pruned to eliminate duplicates 6 1.307 1.470 0.521 0.444 0.600 0.400 CB 0.461 ? Using tripeptides from previous cycle as seeds Z: 49 40.170 2.082 0.845 0.559 0.896 0.500 CB 1.591 50 residues pruned to eliminate duplicates Z: 8 4.891 1.394 0.728 0.482 0.714 0.429 CA 1.095 8 residues pruned to eliminate duplicates Z: 15 19.578 2.015 0.965 0.428 0.929 0.643 CA 1.534 15 residues pruned to eliminate duplicates Z: 43 29.648 1.990 0.594 0.582 0.881 0.643 CB 1.514 43 residues pruned to eliminate duplicates Z: 38 37.425 2.060 0.807 0.611 0.919 0.595 CB 1.619 38 residues pruned to eliminate duplicates Z: 38 35.019 2.051 0.909 0.564 0.865 0.568 CB 1.598 38 residues pruned to eliminate duplicates Z: 39 30.808 2.033 0.684 0.596 0.868 0.553 CB 1.534 39 residues pruned to eliminate duplicates Z: 26 31.642 2.031 0.812 0.695 0.920 0.560 CB 1.564 26 residues pruned to eliminate duplicates Z: 26 29.290 1.967 0.780 0.697 0.920 0.640 CB 1.518 26 residues pruned to eliminate duplicates Z: 39 34.239 2.053 0.779 0.618 0.868 0.658 CB 1.565 39 residues pruned to eliminate duplicates Z: 39 39.315 2.080 0.832 0.646 0.921 0.632 CB 1.586 34 residues pruned to eliminate duplicates Z: 16 29.337 1.988 0.670 0.899 1.000 0.867 CB 1.631 16 residues pruned to eliminate duplicates Z: 39 36.123 2.068 0.849 0.620 0.921 0.605 CB 1.486 39 residues pruned to eliminate duplicates Z: 39 34.039 2.060 0.735 0.626 0.895 0.605 CB 1.533 39 residues pruned to eliminate duplicates Z: 42 32.780 2.028 0.728 0.583 0.902 0.610 CB 1.495 42 residues pruned to eliminate duplicates Z: 25 33.216 2.086 0.914 0.653 0.958 0.542 CB 1.537 25 residues pruned to eliminate duplicates Z: 26 29.085 2.011 0.892 0.647 0.880 0.600 CB 1.514 26 residues pruned to eliminate duplicates Z: 34 37.793 2.124 0.788 0.651 0.909 0.455 CB 1.656 34 residues pruned to eliminate duplicates Z: 40 37.287 2.047 0.808 0.588 0.949 0.564 CB 1.563 40 residues pruned to eliminate duplicates Z: 38 39.221 2.064 0.845 0.628 0.919 0.595 CB 1.634 38 residues pruned to eliminate duplicates Z: 35 42.105 2.105 0.917 0.654 0.941 0.676 CB 1.648 35 residues pruned to eliminate duplicates Z: 40 37.633 2.059 0.742 0.605 0.974 0.590 CB 1.560 40 residues pruned to eliminate duplicates Z: 19 32.045 2.091 0.769 0.737 1.000 0.722 CB 1.652 19 residues pruned to eliminate duplicates Z: 38 34.493 2.068 0.704 0.617 0.919 0.595 CB 1.568 38 residues pruned to eliminate duplicates Z: 38 33.042 2.047 0.746 0.606 0.865 0.703 CB 1.589 38 residues pruned to eliminate duplicates Z: 37 36.979 2.084 0.704 0.626 0.944 0.694 CB 1.631 37 residues pruned to eliminate duplicates Z: 36 35.995 2.106 0.758 0.603 0.914 0.600 CB 1.629 36 residues pruned to eliminate duplicates Z: 39 33.144 2.051 0.731 0.621 0.921 0.711 CB 1.467 39 residues pruned to eliminate duplicates Z: 36 34.430 2.104 0.667 0.621 0.914 0.629 CB 1.618 36 residues pruned to eliminate duplicates Z: 40 33.528 2.051 0.737 0.611 0.923 0.615 CB 1.470 40 residues pruned to eliminate duplicates Z: 12 17.812 2.050 0.758 0.630 0.818 0.636 N 1.612 12 residues pruned to eliminate duplicates Z: 16 12.746 2.000 0.471 0.448 0.867 0.533 CB 1.361 16 residues pruned to eliminate duplicates Z: 37 34.661 2.065 0.794 0.574 0.944 0.583 CB 1.537 37 residues pruned to eliminate duplicates Z: 15 14.835 2.063 0.563 0.473 0.857 0.714 CB 1.474 15 residues pruned to eliminate duplicates Z: 14 8.200 1.737 0.308 0.379 0.846 0.462 CB 1.346 10 residues pruned to eliminate duplicates Z: 6 5.261 1.455 0.656 0.478 1.000 1.000 N 0.998 6 residues pruned to eliminate duplicates Z: 15 8.459 1.787 0.400 0.344 0.857 0.286 CB 1.249 15 residues pruned to eliminate duplicates Z: 15 8.238 1.779 0.418 0.381 0.857 0.429 CB 1.156 15 residues pruned to eliminate duplicates Z: 16 8.466 1.704 0.521 0.332 0.800 0.467 CB 1.267 16 residues pruned to eliminate duplicates Z: 13 8.849 1.732 0.489 0.338 0.833 0.500 CB 1.418 13 residues pruned to eliminate duplicates Z: 22 11.381 1.837 0.421 0.352 0.762 0.429 N 1.466 22 residues pruned to eliminate duplicates Z: 42 34.215 2.057 0.934 0.589 0.854 0.390 CB 1.445 42 residues pruned to eliminate duplicates Z: 18 12.018 1.899 0.472 0.377 0.882 0.588 CB 1.348 23 residues pruned to eliminate duplicates Z: 9 3.081 1.417 0.312 0.361 0.750 0.125 CB 0.908 9 residues pruned to eliminate duplicates Z: 16 16.417 1.864 0.906 0.412 0.933 0.533 CB 1.402 18 residues pruned to eliminate duplicates Z: 6 5.907 1.694 0.407 0.293 1.000 0.400 C 1.397 6 residues pruned to eliminate duplicates Z: 9 11.732 1.882 0.881 0.453 0.875 0.500 CB 1.404 9 residues pruned to eliminate duplicates Z: 18 15.188 1.898 0.756 0.454 0.882 0.588 CB 1.313 18 residues pruned to eliminate duplicates Z: 26 13.330 1.803 0.684 0.521 0.800 0.680 CB 1.075 26 residues pruned to eliminate duplicates Z: 21 15.836 1.779 0.743 0.545 0.900 0.700 CB 1.214 21 residues pruned to eliminate duplicates Z: 12 12.684 1.920 0.689 0.663 0.818 0.727 CB 1.239 12 residues pruned to eliminate duplicates Z: 27 19.371 1.910 0.755 0.474 0.885 0.692 CB 1.316 27 residues pruned to eliminate duplicates Z: 9 16.548 2.066 1.012 0.619 0.875 0.875 CB 1.437 9 residues pruned to eliminate duplicates Z: 10 14.585 2.026 0.789 0.606 0.889 0.778 CB 1.364 10 residues pruned to eliminate duplicates Z: 11 17.012 1.920 0.864 0.593 1.000 0.600 CB 1.376 11 residues pruned to eliminate duplicates Z: 11 17.595 1.842 0.937 0.580 1.000 0.800 CB 1.444 11 residues pruned to eliminate duplicates Z: 20 16.852 1.912 0.661 0.592 0.842 0.684 CB 1.324 20 residues pruned to eliminate duplicates Z: 66 39.310 2.023 0.781 0.524 0.923 0.538 CB 1.431 36 residues pruned to eliminate duplicates Z: 6 3.254 1.453 0.441 0.593 0.800 0.600 CA 0.795 6 residues pruned to eliminate duplicates Z: 20 16.408 1.920 0.497 0.593 0.895 0.579 CB 1.339 20 residues pruned to eliminate duplicates Z: 29 16.604 1.856 0.670 0.512 0.786 0.679 CB 1.273 29 residues pruned to eliminate duplicates Z: 6 4.978 1.685 0.210 0.615 1.000 0.600 CB 0.979 6 residues pruned to eliminate duplicates Z: 8 4.433 1.623 0.252 0.568 0.714 0.571 CB 1.080 8 residues pruned to eliminate duplicates Z: 6 4.221 1.637 0.131 0.670 0.800 0.400 CB 1.088 6 residues pruned to eliminate duplicates Z: 52 33.965 1.992 0.659 0.608 0.882 0.667 CB 1.472 52 residues pruned to eliminate duplicates Z: 48 34.786 1.993 0.700 0.588 0.915 0.617 CB 1.505 48 residues pruned to eliminate duplicates Z: 48 41.224 2.064 0.844 0.650 0.894 0.638 CB 1.537 48 residues pruned to eliminate duplicates Z: 28 44.009 2.249 0.912 0.735 0.963 0.741 CA 1.656 28 residues pruned to eliminate duplicates Z: 59 34.439 1.980 0.648 0.581 0.914 0.621 CB 1.403 66 residues pruned to eliminate duplicates Z: 27 49.536 2.215 1.022 0.876 1.000 0.731 CA 1.576 27 residues pruned to eliminate duplicates Z: 29 42.520 2.231 0.807 0.713 1.000 0.786 CA 1.644 29 residues pruned to eliminate duplicates Z: 40 41.048 2.143 0.811 0.662 0.923 0.615 CB 1.579 40 residues pruned to eliminate duplicates Z: 26 42.143 2.304 0.861 0.783 0.920 0.760 CA 1.666 26 residues pruned to eliminate duplicates Z: 48 34.487 1.998 0.694 0.607 0.894 0.574 CB 1.502 48 residues pruned to eliminate duplicates Z: 26 47.290 2.287 0.887 0.801 1.000 0.720 CA 1.684 26 residues pruned to eliminate duplicates Z: 30 43.593 2.184 0.804 0.807 0.966 0.655 CA 1.628 30 residues pruned to eliminate duplicates Z: 34 45.288 2.136 0.934 0.717 0.970 0.636 CB 1.617 34 residues pruned to eliminate duplicates Z: 27 50.743 2.274 1.085 0.766 1.000 0.654 CB 1.658 27 residues pruned to eliminate duplicates Z: 45 37.415 2.070 0.716 0.611 0.909 0.545 CB 1.572 45 residues pruned to eliminate duplicates Z: 27 46.316 2.268 0.994 0.756 0.962 0.615 CB 1.663 27 residues pruned to eliminate duplicates Z: 45 37.768 2.058 0.780 0.644 0.932 0.455 CB 1.458 45 residues pruned to eliminate duplicates Z: 44 40.416 2.086 0.806 0.640 0.907 0.419 CB 1.582 44 residues pruned to eliminate duplicates Z: 52 34.391 1.994 0.765 0.568 0.882 0.451 CB 1.452 52 residues pruned to eliminate duplicates Z: 33 45.425 2.143 0.959 0.730 0.969 0.500 CA 1.605 33 residues pruned to eliminate duplicates Z: 27 45.906 2.261 0.985 0.761 0.962 0.538 CB 1.655 27 residues pruned to eliminate duplicates Z: 89 54.811 2.055 0.788 0.634 0.920 0.636 CB 1.524 98 residues pruned to eliminate duplicates Z: 26 49.302 2.249 0.995 0.925 0.960 0.520 CA 1.607 26 residues pruned to eliminate duplicates Z: 33 40.071 2.117 0.907 0.751 0.906 0.312 CB 1.548 33 residues pruned to eliminate duplicates Z: 32 43.733 2.145 1.021 0.769 0.903 0.419 CB 1.580 32 residues pruned to eliminate duplicates Z: 30 44.705 2.220 1.114 0.691 0.897 0.414 CB 1.657 30 residues pruned to eliminate duplicates Z: 43 40.841 2.086 0.857 0.664 0.905 0.405 CB 1.544 43 residues pruned to eliminate duplicates Z: 48 38.509 2.026 0.850 0.635 0.915 0.362 CB 1.444 48 residues pruned to eliminate duplicates Z: 52 27.614 1.950 0.556 0.529 0.902 0.549 CB 1.373 52 residues pruned to eliminate duplicates Z: 51 34.600 2.011 0.800 0.581 0.900 0.440 CB 1.389 51 residues pruned to eliminate duplicates Z: 46 41.193 2.059 0.841 0.660 0.933 0.378 CB 1.497 46 residues pruned to eliminate duplicates Z: 44 40.751 2.073 0.805 0.654 0.977 0.442 CB 1.473 44 residues pruned to eliminate duplicates 114 residues left after pruning, divided into chains as follows: A: 114 CC for partial structure against native data = 37.87 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 2 used as input for final density modification = 0.300, Contrast = 0.421, Connect. = 0.739 for dens.mod. cycle 1 = 0.301, Contrast = 0.481, Connect. = 0.757 for dens.mod. cycle 2 = 0.301, Contrast = 0.582, Connect. = 0.796 for dens.mod. cycle 3 = 0.301, Contrast = 0.574, Connect. = 0.791 for dens.mod. cycle 4 = 0.301, Contrast = 0.586, Connect. = 0.794 for dens.mod. cycle 5 = 0.301, Contrast = 0.581, Connect. = 0.791 for dens.mod. cycle 6 = 0.301, Contrast = 0.588, Connect. = 0.791 for dens.mod. cycle 7 = 0.301, Contrast = 0.585, Connect. = 0.791 for dens.mod. cycle 8 = 0.301, Contrast = 0.591, Connect. = 0.790 for dens.mod. cycle 9 = 0.301, Contrast = 0.589, Connect. = 0.791 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 4.18 - 3.30 - 2.87 - 2.61 - 2.41 - 2.27 - 2.15 - 2.06 - 1.97 - 1.91 0.738 0.703 0.708 0.681 0.654 0.607 0.625 0.625 0.547 0.426 0.882 0.865 0.887 0.850 0.825 0.831 0.844 0.805 0.756 0.620 N 1149 1145 1148 1123 1193 1118 1185 1076 1283 993 Estimated mean FOM = 0.633 Pseudo-free CC = 63.50 % Best trace (cycle 2 with CC 40.14%) was saved as ./2pn2-1.9-parrot-noncs/2pn2-1.9-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.2 - Setup, data input and phasing 1.5 - FFTs and peak-searches 5.4 - Sphere of influence 0.2 - Rest of density modification 0.0 - Alpha-helix search 351.7 - Tripeptide search 1823.5 - Chain tracing 0.0 - NCS analysis 2.3 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 22:50:59 Total time: 2184.90 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 36.61 Used memory is bytes: 14326656