++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 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: ./2pim-2.2-parrot-hancs/2pim-2.2-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./2pim-2.2-parrot-hancs/2pim-2.2-parrot-hancs.ins Phases from ./2pim-2.2-parrot-hancs/2pim-2.2-parrot-hancs.phi Native data from ./2pim-2.2-parrot-hancs/2pim-2.2-parrot-hancs.hkl Listing output to ./2pim-2.2-parrot-hancs/2pim-2.2-parrot-hancs.lst Phases output to ./2pim-2.2-parrot-hancs/2pim-2.2-parrot-hancs.phs Poly-Ala trace output to ./2pim-2.2-parrot-hancs/2pim-2.2-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 6 2 2 Allowed origin shift code: 10 9094 Reflections read from file ./2pim-2.2-parrot-hancs/2pim-2.2-parrot-hancs.phi 9094 Reflections read from file ./2pim-2.2-parrot-hancs/2pim-2.2-parrot-hancs.hkl 9094 Unique data, highest resolution = 2.200 Angstroms Anisotropic scaling: intensities multiplied by 0.000094h^2 +0.000094k^2 -0.000655l^2 +0.000000kl +0.000000hl +0.000094hk 17 Reflections with d > 2.400 and 0 in range 2.400 > d > 2.200 added Density sharpening factor set to 0.45 Fourier grid = 256 x 256 x 33 0.000 <= z <= 0.500 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.717 = 0.300, Contrast = 0.625, Connect. = 0.799 for dens.mod. cycle 1 = 0.300, Contrast = 0.710, Connect. = 0.800 for dens.mod. cycle 2 = 0.300, Contrast = 0.787, Connect. = 0.810 for dens.mod. cycle 3 = 0.300, Contrast = 0.796, Connect. = 0.813 for dens.mod. cycle 4 = 0.300, Contrast = 0.797, Connect. = 0.815 for dens.mod. cycle 5 = 0.300, Contrast = 0.797, Connect. = 0.816 for dens.mod. cycle 6 = 0.300, Contrast = 0.795, Connect. = 0.817 for dens.mod. cycle 7 = 0.300, Contrast = 0.794, Connect. = 0.817 for dens.mod. cycle 8 = 0.300, Contrast = 0.793, Connect. = 0.818 for dens.mod. cycle 9 = 0.300, Contrast = 0.790, Connect. = 0.818 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 499 peaks > 0.5 sigma used to seed fragment search Space for about 182 unique residues taking solvent into account 139 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 53 26.680 2.028 0.616 0.411 0.904 0.654 CB 1.370 B: 20 34.255 2.077 0.835 0.935 1.000 0.895 CA 1.438 C: 35 20.847 2.052 0.596 0.447 0.882 0.618 CB 1.308 35 residues pruned to eliminate duplicates D: 20 36.182 2.065 1.100 0.914 1.000 0.737 CB 1.354 20 residues pruned to eliminate duplicates E: 20 36.893 2.046 1.192 0.933 0.947 0.737 CB 1.390 20 residues pruned to eliminate duplicates F: 17 18.193 1.872 1.105 0.449 1.000 0.625 CB 1.217 15 residues pruned to eliminate duplicates G: 20 36.659 2.077 0.986 0.903 1.000 0.737 CB 1.452 20 residues pruned to eliminate duplicates H: 21 37.653 2.048 1.213 0.929 0.950 0.800 CB 1.368 20 residues pruned to eliminate duplicates I: 20 11.951 1.802 0.639 0.429 0.789 0.632 CB 1.265 18 residues pruned to eliminate duplicates J: 10 10.034 1.675 1.010 0.419 0.889 0.667 CB 1.216 K: 13 28.260 1.999 1.296 0.629 1.000 0.833 CB 1.574 14 residues pruned to eliminate duplicates L: 21 33.737 2.057 0.968 0.911 0.950 0.800 CB 1.391 21 residues pruned to eliminate duplicates M: 21 38.304 2.041 1.179 0.939 1.000 0.700 CB 1.338 21 residues pruned to eliminate duplicates N: 10 6.621 1.849 0.823 0.714 0.889 0.778 CB 0.607 O: 29 23.963 1.890 0.900 0.490 0.964 0.500 CB 1.321 P: 42 21.080 1.902 0.642 0.460 0.927 0.561 CB 1.184 45 residues pruned to eliminate duplicates Q: 26 33.323 1.994 0.895 0.803 0.960 0.840 CB 1.411 22 residues pruned to eliminate duplicates R: 6 10.358 1.713 0.665 0.612 1.000 0.600 N 1.460 S: 11 17.522 1.984 1.020 0.470 1.000 0.800 CA 1.425 11 residues pruned to eliminate duplicates T: 6 4.225 1.668 0.661 0.544 0.600 0.400 CB 1.088 U: 7 4.924 1.841 0.002 0.520 0.833 0.667 CB 1.283 V: 19 36.083 2.051 1.263 0.914 0.944 0.667 CB 1.372 19 residues pruned to eliminate duplicates W: 20 12.288 1.895 0.554 0.381 0.842 0.579 CB 1.290 20 residues pruned to eliminate duplicates X: 57 31.723 2.010 0.764 0.453 0.929 0.661 CB 1.351 63 residues pruned to eliminate duplicates Y: 20 42.307 2.048 1.368 0.912 1.000 0.737 CB 1.418 25 residues pruned to eliminate duplicates Z: 20 38.646 2.089 1.039 0.911 1.000 0.842 CA 1.476 20 residues pruned to eliminate duplicates Z: 21 35.726 2.057 1.105 0.909 1.000 0.750 CB 1.310 20 residues pruned to eliminate duplicates Z: 7 6.849 1.995 0.139 0.832 1.000 0.833 CB 0.924 2 residues pruned to eliminate duplicates Z: 19 20.978 1.808 0.963 0.676 0.944 0.722 CB 1.254 18 residues pruned to eliminate duplicates Z: 32 26.261 1.846 0.991 0.497 1.000 0.581 CB 1.286 33 residues pruned to eliminate duplicates Z: 13 12.555 1.834 0.848 0.555 0.833 0.583 CB 1.216 6 residues pruned to eliminate duplicates Z: 13 10.102 1.773 0.548 0.450 0.917 0.583 CB 1.220 Z: 51 25.826 1.837 0.816 0.474 0.960 0.640 CB 1.171 43 residues pruned to eliminate duplicates Z: 25 15.831 1.881 0.950 0.436 0.875 0.500 CB 1.075 25 residues pruned to eliminate duplicates Z: 6 7.214 1.699 0.458 0.829 0.800 0.800 CB 1.225 6 residues pruned to eliminate duplicates Z: 8 14.153 1.731 0.635 0.908 1.000 1.000 CB 1.342 Z: 11 6.363 1.652 0.968 0.263 0.800 0.400 CB 1.015 Z: 6 2.779 1.559 0.131 0.298 0.800 0.800 O 1.104 5 residues pruned to eliminate duplicates Z: 17 11.069 1.906 0.587 0.415 0.812 0.438 CB 1.231 17 residues pruned to eliminate duplicates Z: 7 3.795 1.806 0.634 0.705 0.833 0.500 CB 0.523 7 residues pruned to eliminate duplicates Z: 21 39.086 2.025 1.164 0.950 1.000 0.900 CB 1.376 21 residues pruned to eliminate duplicates Z: 20 40.792 2.089 1.347 0.950 1.000 0.737 CB 1.317 20 residues pruned to eliminate duplicates Z: 8 9.180 1.656 0.830 0.687 0.857 0.857 CB 1.126 7 residues pruned to eliminate duplicates Z: 25 16.844 1.799 0.887 0.454 0.833 0.542 CB 1.275 25 residues pruned to eliminate duplicates Z: 8 11.850 1.687 0.436 0.896 1.000 0.857 CB 1.325 8 residues pruned to eliminate duplicates Z: 20 34.319 2.039 0.898 0.945 1.000 0.842 CB 1.407 20 residues pruned to eliminate duplicates Z: 10 15.075 1.912 0.931 0.612 0.889 0.778 CB 1.377 Z: 6 6.807 1.945 0.759 0.773 0.800 0.400 CB 0.874 6 residues pruned to eliminate duplicates Z: 34 26.232 2.019 0.728 0.476 1.000 0.667 CB 1.342 38 residues pruned to eliminate duplicates Z: 8 14.659 1.721 0.599 0.912 1.000 1.000 CB 1.425 8 residues pruned to eliminate duplicates Z: 19 43.396 2.082 1.335 0.952 1.000 0.500 CB 1.450 19 residues pruned to eliminate duplicates Z: 23 18.568 1.898 0.810 0.413 0.909 0.455 CB 1.389 23 residues pruned to eliminate duplicates Z: 8 12.421 1.775 0.354 0.852 1.000 0.714 CB 1.445 8 residues pruned to eliminate duplicates Z: 19 20.678 1.937 0.793 0.526 0.944 0.667 CB 1.448 19 residues pruned to eliminate duplicates Z: 21 25.471 2.009 0.630 0.935 0.950 0.900 CB 1.276 21 residues pruned to eliminate duplicates Z: 16 22.480 1.889 1.072 0.659 1.000 0.733 CB 1.280 16 residues pruned to eliminate duplicates Z: 20 13.242 1.929 0.760 0.333 0.842 0.526 CB 1.276 20 residues pruned to eliminate duplicates Z: 6 11.935 1.763 0.512 0.828 1.000 0.800 CA 1.508 Z: 11 6.713 1.662 0.398 0.367 0.800 0.400 CB 1.318 Z: 11 7.955 1.735 0.397 0.558 1.000 0.800 CB 0.981 11 residues pruned to eliminate duplicates Z: 8 17.393 1.910 0.970 0.650 1.000 0.714 CB 1.519 Z: 52 27.649 1.989 0.734 0.393 0.922 0.529 CB 1.364 52 residues pruned to eliminate duplicates Z: 30 20.896 1.908 0.689 0.455 0.931 0.517 CB 1.355 37 residues pruned to eliminate duplicates Z: 12 10.424 1.693 0.686 0.346 1.000 0.636 CB 1.301 12 residues pruned to eliminate duplicates Z: 8 14.708 1.734 0.709 0.878 1.000 0.857 CB 1.361 8 residues pruned to eliminate duplicates Z: 6 3.476 1.887 0.884 0.667 0.800 0.800 CB 0.469 6 residues pruned to eliminate duplicates Z: 20 37.402 2.080 1.001 0.939 1.000 0.842 CB 1.433 20 residues pruned to eliminate duplicates Z: 6 2.610 1.600 0.120 0.464 0.600 0.400 CB 1.127 6 residues pruned to eliminate duplicates Z: 10 13.726 1.989 0.834 0.369 0.889 0.667 N 1.623 14 residues pruned to eliminate duplicates Z: 9 7.096 1.547 0.473 0.815 1.000 0.875 CB 0.838 9 residues pruned to eliminate duplicates Z: 9 6.961 1.731 0.266 0.770 0.875 0.750 CB 1.010 9 residues pruned to eliminate duplicates Z: 19 23.369 2.035 0.881 0.475 0.944 0.778 CB 1.564 19 residues pruned to eliminate duplicates Z: 57 31.053 1.988 0.769 0.461 0.946 0.607 CB 1.298 65 residues pruned to eliminate duplicates Z: 8 2.454 1.431 -0.061 0.335 0.714 0.286 CB 1.156 Z: 6 8.196 1.993 0.307 0.523 1.000 0.800 CB 1.375 Z: 8 8.241 1.929 0.707 0.597 0.857 0.714 CB 1.006 8 residues pruned to eliminate duplicates Z: 27 18.308 2.015 0.546 0.463 0.923 0.615 CB 1.297 27 residues pruned to eliminate duplicates Z: 30 23.907 1.945 0.887 0.497 0.897 0.586 CB 1.353 30 residues pruned to eliminate duplicates Z: 7 9.111 1.704 0.470 0.869 1.000 1.000 CA 1.085 7 residues pruned to eliminate duplicates Z: 7 5.648 1.736 0.426 0.389 0.833 0.667 O 1.257 7 residues pruned to eliminate duplicates Z: 13 24.016 2.040 1.042 0.590 1.000 0.917 CA 1.527 14 residues pruned to eliminate duplicates Z: 55 32.307 2.007 0.787 0.476 0.889 0.667 CB 1.413 55 residues pruned to eliminate duplicates Z: 9 10.512 1.662 0.740 0.860 0.750 0.625 CB 1.260 9 residues pruned to eliminate duplicates Z: 7 2.269 1.535 0.171 0.460 0.667 0.667 CB 0.806 Z: 16 10.597 1.837 0.500 0.382 0.800 0.467 CB 1.407 16 residues pruned to eliminate duplicates Z: 16 4.111 1.697 0.184 0.292 0.733 0.400 CB 0.910 16 residues pruned to eliminate duplicates Z: 13 7.647 1.758 0.216 0.713 1.000 0.750 CB 0.851 13 residues pruned to eliminate duplicates Z: 16 20.007 1.959 0.930 0.465 1.000 0.600 CB 1.416 16 residues pruned to eliminate duplicates Z: 6 3.236 1.850 0.125 0.667 0.800 0.400 CB 0.745 6 residues pruned to eliminate duplicates Z: 8 6.887 1.580 1.009 0.316 0.857 0.571 N 1.172 Z: 8 16.138 1.711 0.938 0.906 1.000 0.857 CB 1.308 8 residues pruned to eliminate duplicates Z: 9 15.511 2.057 0.535 0.918 1.000 1.000 CB 1.224 9 residues pruned to eliminate duplicates Z: 10 9.412 1.784 0.444 0.414 0.889 0.444 N 1.500 6 residues pruned to eliminate duplicates Z: 8 2.990 1.534 -0.320 0.853 1.000 0.857 CB 0.801 Z: 10 7.640 1.666 0.493 0.319 0.889 0.444 O 1.406 10 residues pruned to eliminate duplicates Z: 47 23.354 1.833 0.788 0.526 0.935 0.500 CB 1.096 46 residues pruned to eliminate duplicates Z: 20 33.766 2.020 1.020 0.909 1.000 0.895 CA 1.347 20 residues pruned to eliminate duplicates Z: 44 23.193 1.912 0.635 0.449 0.953 0.535 CB 1.251 44 residues pruned to eliminate duplicates Z: 8 13.455 1.708 0.712 0.889 1.000 0.571 CB 1.252 8 residues pruned to eliminate duplicates Z: 22 10.631 1.840 0.487 0.355 0.762 0.476 CB 1.302 36 residues pruned to eliminate duplicates Z: 7 2.068 1.445 0.625 0.331 0.833 0.667 CB 0.519 Z: 7 6.808 1.835 0.051 0.573 1.000 0.667 CB 1.344 Z: 7 2.021 1.347 0.112 0.199 1.000 0.167 CB 0.787 Z: 7 6.705 1.544 0.601 0.667 1.000 0.500 CA 0.949 7 residues pruned to eliminate duplicates 126 residues left after pruning, divided into chains as follows: A: 54 B: 72 CC for partial structure against native data = 45.28 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.522, Connect. = 0.768 for dens.mod. cycle 1 = 0.300, Contrast = 0.612, Connect. = 0.793 for dens.mod. cycle 2 = 0.300, Contrast = 0.739, Connect. = 0.814 for dens.mod. cycle 3 = 0.300, Contrast = 0.757, Connect. = 0.814 for dens.mod. cycle 4 = 0.300, Contrast = 0.774, Connect. = 0.815 for dens.mod. cycle 5 = 0.300, Contrast = 0.779, Connect. = 0.816 for dens.mod. cycle 6 = 0.300, Contrast = 0.785, Connect. = 0.817 for dens.mod. cycle 7 = 0.300, Contrast = 0.786, Connect. = 0.817 for dens.mod. cycle 8 = 0.300, Contrast = 0.788, Connect. = 0.818 for dens.mod. cycle 9 = 0.300, Contrast = 0.788, Connect. = 0.818 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 508 peaks > 0.5 sigma used to seed fragment search Space for about 182 unique residues taking solvent into account 137 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 53 29.195 1.967 0.843 0.535 0.827 0.596 CB 1.305 B: 21 40.008 2.117 1.040 0.928 0.950 0.850 CB 1.527 21 residues pruned to eliminate duplicates C: 21 33.304 2.103 0.915 0.902 0.900 0.750 CB 1.466 21 residues pruned to eliminate duplicates D: 21 36.257 2.078 0.953 0.918 0.950 0.750 CB 1.483 21 residues pruned to eliminate duplicates E: 83 43.022 1.999 0.864 0.571 0.939 0.646 CB 1.267 53 residues pruned to eliminate duplicates F: 22 19.256 1.939 0.884 0.429 0.905 0.571 CB 1.369 22 residues pruned to eliminate duplicates G: 10 18.533 1.981 0.922 0.615 0.889 0.778 CB 1.638 H: 8 8.418 1.723 0.611 0.711 0.857 0.714 CB 1.105 I: 20 12.079 1.924 0.531 0.458 0.842 0.526 CB 1.167 J: 10 11.604 2.110 0.344 0.440 1.000 0.667 CB 1.451 10 residues pruned to eliminate duplicates K: 9 4.344 1.569 0.540 0.400 0.625 0.375 N 1.130 L: 7 4.222 1.774 1.139 0.842 0.667 0.667 CB 0.508 7 residues pruned to eliminate duplicates M: 20 40.223 2.108 1.047 0.924 1.000 0.789 CB 1.502 20 residues pruned to eliminate duplicates N: 20 21.081 2.003 0.877 0.453 0.842 0.737 CB 1.603 20 residues pruned to eliminate duplicates O: 41 22.278 1.894 0.878 0.469 0.875 0.600 CB 1.168 41 residues pruned to eliminate duplicates P: 20 19.657 2.008 0.746 0.481 0.895 0.632 CB 1.465 20 residues pruned to eliminate duplicates Q: 38 21.313 2.018 0.617 0.427 0.919 0.676 CB 1.259 20 residues pruned to eliminate duplicates R: 21 26.657 2.096 0.512 0.915 0.950 0.850 CA 1.399 21 residues pruned to eliminate duplicates S: 21 35.349 2.099 0.928 0.921 0.950 0.800 CA 1.447 21 residues pruned to eliminate duplicates T: 32 16.816 1.951 0.615 0.489 0.871 0.548 CB 1.112 32 residues pruned to eliminate duplicates U: 8 13.088 1.815 1.098 0.902 1.000 0.714 CB 0.927 8 residues pruned to eliminate duplicates V: 20 36.440 2.137 1.058 0.889 0.895 0.684 CA 1.530 20 residues pruned to eliminate duplicates W: 22 22.379 2.035 0.734 0.539 0.952 0.619 CB 1.398 25 residues pruned to eliminate duplicates X: 50 28.322 1.883 0.819 0.481 0.980 0.592 CB 1.230 50 residues pruned to eliminate duplicates Y: 21 41.078 2.107 1.180 0.921 0.950 0.800 CB 1.482 21 residues pruned to eliminate duplicates Z: 24 21.133 1.970 0.565 0.583 0.913 0.609 CB 1.446 20 residues pruned to eliminate duplicates Z: 30 20.391 1.861 0.901 0.430 0.931 0.621 CB 1.235 30 residues pruned to eliminate duplicates Z: 28 27.584 1.863 1.027 0.504 1.000 0.444 CB 1.400 28 residues pruned to eliminate duplicates Z: 21 35.958 2.093 1.008 0.910 0.900 0.750 CB 1.509 21 residues pruned to eliminate duplicates Z: 19 41.777 2.144 1.193 0.932 0.944 0.611 CB 1.548 19 residues pruned to eliminate duplicates Z: 32 22.724 1.954 0.765 0.488 0.968 0.581 CB 1.237 32 residues pruned to eliminate duplicates Z: 20 43.188 2.097 1.220 0.933 1.000 0.895 CA 1.485 20 residues pruned to eliminate duplicates Z: 21 44.868 2.094 1.314 0.940 1.000 0.650 CB 1.438 21 residues pruned to eliminate duplicates Z: 24 15.351 1.863 0.643 0.436 0.913 0.435 CB 1.224 24 residues pruned to eliminate duplicates Z: 7 8.112 1.857 0.172 0.574 1.000 0.500 CB 1.416 Z: 11 14.175 1.846 1.211 0.435 0.900 0.700 CB 1.305 11 residues pruned to eliminate duplicates Z: 56 28.849 2.026 0.690 0.469 0.891 0.600 CB 1.317 58 residues pruned to eliminate duplicates Z: 55 29.235 2.060 0.656 0.450 0.926 0.648 CB 1.326 55 residues pruned to eliminate duplicates Z: 57 28.030 2.041 0.737 0.443 0.893 0.679 CB 1.255 57 residues pruned to eliminate duplicates Z: 21 33.707 2.086 1.025 0.916 0.950 0.600 CB 1.327 21 residues pruned to eliminate duplicates Z: 10 14.598 1.612 0.764 0.880 1.000 1.000 CB 1.240 Z: 10 7.037 1.674 0.375 0.458 0.889 0.778 CB 1.197 Z: 9 10.592 1.903 0.536 0.686 1.000 0.500 CB 1.080 Z: 29 22.920 1.888 0.962 0.489 0.893 0.607 CB 1.324 29 residues pruned to eliminate duplicates Z: 30 22.326 1.856 0.903 0.476 0.966 0.483 CB 1.245 30 residues pruned to eliminate duplicates Z: 24 18.233 2.032 0.563 0.461 0.913 0.478 CB 1.365 24 residues pruned to eliminate duplicates Z: 19 19.330 2.015 0.679 0.540 0.889 0.611 CB 1.457 19 residues pruned to eliminate duplicates Z: 14 11.192 1.892 0.633 0.287 0.923 0.385 CB 1.383 14 residues pruned to eliminate duplicates Z: 21 30.866 2.097 0.620 0.913 1.000 0.950 CB 1.438 21 residues pruned to eliminate duplicates Z: 6 7.987 2.016 0.843 0.743 1.000 1.000 CB 0.773 6 residues pruned to eliminate duplicates Z: 7 5.752 1.834 0.410 0.812 1.000 0.500 CB 0.692 7 residues pruned to eliminate duplicates Z: 7 7.040 2.035 0.126 0.873 1.000 0.833 CB 0.913 7 residues pruned to eliminate duplicates Z: 9 12.325 1.702 0.495 0.904 1.000 0.625 CB 1.219 9 residues pruned to eliminate duplicates Z: 51 28.873 2.073 0.679 0.406 0.940 0.560 CB 1.378 51 residues pruned to eliminate duplicates Z: 27 21.464 1.915 0.796 0.496 0.885 0.423 CB 1.389 27 residues pruned to eliminate duplicates Z: 18 17.341 2.023 0.810 0.486 0.824 0.588 CB 1.414 18 residues pruned to eliminate duplicates Z: 20 17.111 1.937 0.714 0.474 0.842 0.526 CB 1.440 20 residues pruned to eliminate duplicates Z: 21 39.369 2.084 1.149 0.941 0.950 0.750 CB 1.436 21 residues pruned to eliminate duplicates Z: 14 6.404 1.787 0.212 0.498 0.769 0.692 CB 1.067 14 residues pruned to eliminate duplicates Z: 21 33.522 2.033 1.017 0.901 0.950 0.450 CB 1.373 21 residues pruned to eliminate duplicates Z: 36 23.135 2.000 0.661 0.443 0.943 0.543 CB 1.324 36 residues pruned to eliminate duplicates Z: 6 9.523 1.673 0.867 0.818 1.000 0.800 CA 1.034 6 residues pruned to eliminate duplicates Z: 12 19.751 2.041 0.599 0.710 1.000 0.727 CB 1.508 12 residues pruned to eliminate duplicates Z: 7 13.995 1.853 0.730 0.710 1.000 1.000 CB 1.473 Z: 21 39.941 2.103 1.169 0.929 0.950 0.800 CB 1.443 21 residues pruned to eliminate duplicates Z: 43 35.112 2.013 0.858 0.590 0.881 0.571 CB 1.509 43 residues pruned to eliminate duplicates Z: 16 7.183 1.622 0.417 0.367 0.800 0.600 CB 1.163 16 residues pruned to eliminate duplicates Z: 31 17.449 1.969 0.440 0.411 0.933 0.467 CB 1.321 31 residues pruned to eliminate duplicates Z: 7 6.478 1.761 0.458 0.605 0.833 0.667 CB 1.118 6 residues pruned to eliminate duplicates Z: 11 5.902 1.716 0.029 0.516 1.000 0.700 N 1.040 Z: 23 17.596 1.989 0.770 0.450 0.773 0.500 CB 1.452 23 residues pruned to eliminate duplicates Z: 8 13.065 1.786 0.405 0.900 1.000 0.857 CA 1.405 8 residues pruned to eliminate duplicates Z: 53 28.373 2.003 0.617 0.465 0.885 0.615 CB 1.423 53 residues pruned to eliminate duplicates Z: 14 12.720 1.868 0.440 0.784 0.692 0.538 CA 1.476 14 residues pruned to eliminate duplicates Z: 18 23.164 2.077 0.873 0.522 0.941 0.588 CB 1.501 18 residues pruned to eliminate duplicates Z: 6 3.047 1.666 0.075 0.358 1.000 0.400 CB 0.886 6 residues pruned to eliminate duplicates Z: 7 5.143 1.820 -0.257 0.743 1.000 0.833 CB 1.250 Z: 10 14.470 1.577 0.875 0.894 0.889 0.778 O 1.316 9 residues pruned to eliminate duplicates Z: 9 6.382 1.726 0.748 0.649 1.000 0.750 CB 0.651 9 residues pruned to eliminate duplicates Z: 9 15.164 1.677 0.790 0.905 1.000 0.875 CB 1.270 10 residues pruned to eliminate duplicates Z: 7 2.683 1.734 -0.296 0.577 1.000 0.667 CB 0.833 Z: 48 16.351 1.830 0.437 0.396 0.851 0.404 CB 1.189 48 residues pruned to eliminate duplicates Z: 16 11.489 1.867 0.741 0.623 0.933 0.533 CB 0.871 16 residues pruned to eliminate duplicates Z: 110 42.632 1.974 0.738 0.515 0.927 0.569 CB 1.266 110 residues pruned to eliminate duplicates Z: 7 3.796 1.480 0.216 0.373 0.833 0.333 CB 1.184 7 residues pruned to eliminate duplicates Z: 56 24.203 1.958 0.688 0.386 0.891 0.491 CB 1.251 56 residues pruned to eliminate duplicates Z: 25 18.682 1.972 0.568 0.430 0.917 0.500 CB 1.446 25 residues pruned to eliminate duplicates Z: 10 4.130 1.688 0.430 0.478 0.556 0.222 CB 1.049 10 residues pruned to eliminate duplicates Z: 9 14.992 1.740 0.780 0.907 1.000 0.625 CB 1.216 9 residues pruned to eliminate duplicates Z: 20 10.992 1.916 0.558 0.426 0.895 0.737 CB 1.019 20 residues pruned to eliminate duplicates Z: 7 2.334 1.669 0.687 0.249 0.500 0.333 CB 0.904 Z: 10 5.116 1.577 0.453 0.247 0.778 0.444 CB 1.280 9 residues pruned to eliminate duplicates Z: 8 2.494 1.492 0.005 0.402 0.714 0.571 CB 0.976 7 residues pruned to eliminate duplicates Z: 6 2.287 1.732 0.199 0.413 0.800 0.600 CB 0.674 Z: 14 5.602 1.580 0.169 0.399 0.846 0.615 CB 1.105 15 residues pruned to eliminate duplicates Z: 15 15.535 1.877 0.797 0.591 0.929 0.643 CB 1.215 15 residues pruned to eliminate duplicates Z: 10 9.028 1.560 0.662 0.606 0.889 0.778 N 1.181 10 residues pruned to eliminate duplicates Z: 7 7.866 1.997 0.256 0.893 1.000 0.833 CB 0.919 7 residues pruned to eliminate duplicates Z: 6 2.698 1.595 0.289 0.296 0.800 0.600 CB 0.922 Z: 9 4.258 1.679 -0.074 0.577 0.875 0.625 CB 1.027 8 residues pruned to eliminate duplicates Z: 27 32.223 2.000 1.093 0.736 0.923 0.731 CB 1.323 27 residues pruned to eliminate duplicates Z: 9 5.624 1.644 0.108 0.647 0.875 0.500 CB 1.088 9 residues pruned to eliminate duplicates 6 1.128 1.320 0.394 0.353 0.600 0.400 CB 0.536 ? Using tripeptides from previous cycle as seeds Z: 7 8.728 1.806 0.972 0.492 1.000 0.667 CA 1.008 7 residues pruned to eliminate duplicates Z: 20 18.564 2.049 0.661 0.450 0.895 0.632 CB 1.472 20 residues pruned to eliminate duplicates Z: 19 19.536 2.094 0.767 0.430 0.944 0.722 CB 1.417 19 residues pruned to eliminate duplicates Z: 20 18.629 2.022 0.784 0.423 0.895 0.684 CB 1.435 20 residues pruned to eliminate duplicates Z: 20 19.395 2.034 0.756 0.424 0.895 0.632 CB 1.507 20 residues pruned to eliminate duplicates Z: 56 26.414 2.024 0.555 0.372 0.909 0.509 CB 1.427 72 residues pruned to eliminate duplicates Z: 6 2.619 1.653 1.098 0.251 0.600 0.400 CB 0.750 6 residues pruned to eliminate duplicates Z: 26 20.814 2.096 0.576 0.531 0.920 0.720 CB 1.328 26 residues pruned to eliminate duplicates Z: 36 22.268 2.049 0.597 0.488 0.886 0.629 CB 1.314 36 residues pruned to eliminate duplicates Z: 27 19.719 2.041 0.614 0.502 0.923 0.615 CB 1.269 27 residues pruned to eliminate duplicates Z: 54 26.135 2.049 0.566 0.419 0.906 0.585 CB 1.344 54 residues pruned to eliminate duplicates Z: 55 29.867 2.061 0.632 0.444 0.926 0.574 CB 1.383 55 residues pruned to eliminate duplicates Z: 119 53.300 2.013 0.871 0.548 0.958 0.627 CB 1.298 123 residues pruned to eliminate duplicates Z: 6 3.575 1.637 0.626 0.360 0.800 0.400 CA 0.873 6 residues pruned to eliminate duplicates Z: 36 22.745 2.057 0.542 0.492 0.943 0.543 CB 1.295 36 residues pruned to eliminate duplicates Z: 53 29.157 2.023 0.673 0.464 0.904 0.538 CB 1.372 53 residues pruned to eliminate duplicates Z: 37 25.316 2.076 0.655 0.504 0.917 0.528 CB 1.334 37 residues pruned to eliminate duplicates Z: 6 4.614 1.832 0.725 0.145 0.800 0.400 CA 1.265 6 residues pruned to eliminate duplicates Z: 46 30.566 2.068 0.753 0.461 0.933 0.644 CB 1.402 46 residues pruned to eliminate duplicates Z: 23 18.333 2.033 0.666 0.481 0.818 0.545 CB 1.438 23 residues pruned to eliminate duplicates Z: 52 30.860 2.068 0.719 0.469 0.922 0.627 CB 1.362 52 residues pruned to eliminate duplicates Z: 25 14.995 1.874 0.624 0.362 0.917 0.542 CB 1.273 25 residues pruned to eliminate duplicates Z: 23 15.198 1.901 0.523 0.370 0.955 0.409 CB 1.347 23 residues pruned to eliminate duplicates Z: 52 27.519 2.058 0.637 0.436 0.902 0.608 CB 1.354 52 residues pruned to eliminate duplicates Z: 17 13.240 1.908 0.733 0.497 0.875 0.438 CB 1.148 17 residues pruned to eliminate duplicates Z: 22 20.339 1.943 0.800 0.501 0.905 0.571 CB 1.401 21 residues pruned to eliminate duplicates Z: 6 6.524 1.677 1.070 0.546 0.800 0.400 CB 1.005 6 residues pruned to eliminate duplicates Z: 22 26.082 2.098 0.782 0.576 1.000 0.667 CB 1.414 25 residues pruned to eliminate duplicates Z: 6 7.001 1.659 0.792 0.525 0.800 0.600 N 1.285 6 residues pruned to eliminate duplicates Z: 40 23.312 2.045 0.645 0.448 0.897 0.615 CB 1.304 40 residues pruned to eliminate duplicates Z: 17 11.486 1.886 0.588 0.213 0.875 0.312 CB 1.537 11 residues pruned to eliminate duplicates Z: 7 5.369 1.425 0.341 0.541 1.000 0.667 N 1.101 7 residues pruned to eliminate duplicates Z: 27 14.433 1.859 0.655 0.384 0.808 0.500 CB 1.288 25 residues pruned to eliminate duplicates Z: 7 2.605 1.352 0.740 0.221 0.667 0.500 CB 0.940 7 residues pruned to eliminate duplicates Z: 65 45.814 1.966 1.030 0.642 0.953 0.547 CB 1.319 65 residues pruned to eliminate duplicates Z: 36 31.154 1.916 0.778 0.718 0.914 0.657 CB 1.388 36 residues pruned to eliminate duplicates Z: 69 40.583 1.957 0.865 0.599 0.926 0.574 CB 1.324 69 residues pruned to eliminate duplicates Z: 52 43.921 1.970 1.045 0.699 0.941 0.725 CB 1.352 52 residues pruned to eliminate duplicates Z: 70 43.081 1.936 0.926 0.587 0.971 0.580 CB 1.317 70 residues pruned to eliminate duplicates Z: 16 6.795 1.678 0.459 0.503 0.800 0.333 CB 0.894 8 residues pruned to eliminate duplicates Z: 11 10.415 1.685 0.611 0.720 0.900 0.300 CB 1.105 19 residues pruned to eliminate duplicates Z: 11 6.021 1.617 0.258 0.654 0.900 0.300 CB 0.901 11 residues pruned to eliminate duplicates Z: 8 6.462 1.830 0.691 0.640 0.857 0.429 CB 0.808 8 residues pruned to eliminate duplicates Z: 13 3.963 1.608 0.460 0.314 0.750 0.167 CB 0.798 13 residues pruned to eliminate duplicates Z: 9 4.030 1.764 0.724 0.639 0.875 0.625 CB 0.470 9 residues pruned to eliminate duplicates Z: 11 5.107 1.952 0.571 0.505 0.700 0.400 CB 0.748 11 residues pruned to eliminate duplicates Z: 13 6.490 1.878 0.351 0.611 0.833 0.667 CB 0.798 13 residues pruned to eliminate duplicates Z: 9 6.517 2.024 0.499 0.595 0.750 0.500 CB 0.925 9 residues pruned to eliminate duplicates Z: 30 24.533 1.979 0.772 0.436 0.966 0.552 CB 1.438 30 residues pruned to eliminate duplicates Z: 46 22.104 1.892 0.741 0.431 0.933 0.489 CB 1.152 46 residues pruned to eliminate duplicates Z: 36 23.934 1.875 0.893 0.436 0.943 0.543 CB 1.292 36 residues pruned to eliminate duplicates Z: 31 23.694 1.959 0.845 0.432 0.967 0.500 CB 1.327 31 residues pruned to eliminate duplicates Z: 33 25.407 2.002 0.850 0.492 0.969 0.594 CB 1.261 33 residues pruned to eliminate duplicates Z: 40 25.680 1.934 0.817 0.514 0.949 0.564 CB 1.216 40 residues pruned to eliminate duplicates Z: 29 19.525 1.846 0.889 0.518 0.857 0.679 CB 1.212 29 residues pruned to eliminate duplicates Z: 27 24.834 1.931 0.824 0.473 1.000 0.462 CB 1.422 27 residues pruned to eliminate duplicates Z: 31 25.232 1.942 0.798 0.442 1.000 0.500 CB 1.400 31 residues pruned to eliminate duplicates Z: 16 14.672 1.810 0.847 0.386 1.000 0.533 CB 1.279 16 residues pruned to eliminate duplicates Z: 27 23.189 1.892 0.919 0.496 0.962 0.538 CB 1.307 27 residues pruned to eliminate duplicates Z: 30 23.336 1.971 0.861 0.471 0.931 0.586 CB 1.307 30 residues pruned to eliminate duplicates Z: 43 22.986 1.935 0.785 0.429 0.881 0.500 CB 1.255 43 residues pruned to eliminate duplicates Z: 29 25.699 1.961 0.956 0.435 0.964 0.607 CB 1.404 29 residues pruned to eliminate duplicates Z: 31 27.124 1.950 0.939 0.470 0.967 0.600 CB 1.397 31 residues pruned to eliminate duplicates Z: 39 22.451 1.913 0.696 0.455 0.947 0.500 CB 1.240 39 residues pruned to eliminate duplicates Z: 30 26.607 1.986 0.929 0.450 1.000 0.586 CB 1.358 30 residues pruned to eliminate duplicates Z: 31 23.215 1.942 0.830 0.438 0.967 0.533 CB 1.315 31 residues pruned to eliminate duplicates Z: 31 20.125 1.856 0.845 0.430 0.833 0.467 CB 1.384 31 residues pruned to eliminate duplicates Z: 61 42.631 2.014 0.849 0.605 0.983 0.667 CB 1.360 61 residues pruned to eliminate duplicates Z: 30 27.193 2.002 1.019 0.521 0.931 0.655 CB 1.314 30 residues pruned to eliminate duplicates Z: 30 28.408 1.968 0.982 0.487 0.931 0.552 CB 1.472 30 residues pruned to eliminate duplicates Z: 29 26.619 1.949 0.978 0.460 0.964 0.607 CB 1.410 29 residues pruned to eliminate duplicates Z: 30 30.826 1.988 0.988 0.498 1.000 0.621 CB 1.451 30 residues pruned to eliminate duplicates Z: 31 23.122 1.815 1.024 0.515 0.900 0.467 CB 1.257 20 residues pruned to eliminate duplicates Z: 6 4.678 1.402 0.697 0.716 0.800 0.400 CA 0.904 6 residues pruned to eliminate duplicates Z: 43 39.740 2.000 0.842 0.725 0.976 0.762 CB 1.393 43 residues pruned to eliminate duplicates Z: 21 20.912 1.788 0.986 0.525 0.900 0.600 CB 1.426 21 residues pruned to eliminate duplicates Z: 47 32.790 1.967 0.924 0.532 0.957 0.587 CB 1.294 44 residues pruned to eliminate duplicates Z: 6 6.563 1.612 0.536 0.484 1.000 0.800 CB 1.205 6 residues pruned to eliminate duplicates Z: 42 24.776 1.877 0.877 0.452 0.951 0.585 CB 1.213 42 residues pruned to eliminate duplicates Z: 44 25.836 1.922 0.884 0.523 0.953 0.628 CB 1.116 37 residues pruned to eliminate duplicates Z: 20 30.223 2.123 0.676 0.938 1.000 0.789 CA 1.356 20 residues pruned to eliminate duplicates Z: 31 29.569 1.898 0.959 0.672 0.900 0.700 CB 1.376 31 residues pruned to eliminate duplicates Z: 36 37.250 1.972 0.961 0.699 0.943 0.686 CA 1.441 36 residues pruned to eliminate duplicates Z: 118 42.776 1.956 0.726 0.524 0.897 0.581 CB 1.275 110 residues pruned to eliminate duplicates Z: 20 36.100 2.031 1.017 0.930 1.000 0.895 CB 1.414 20 residues pruned to eliminate duplicates Z: 61 36.229 1.956 0.858 0.553 0.900 0.550 CB 1.358 61 residues pruned to eliminate duplicates Z: 61 43.734 1.996 1.089 0.621 0.950 0.633 CB 1.271 61 residues pruned to eliminate duplicates Z: 63 44.158 1.965 1.066 0.661 0.984 0.677 CB 1.210 72 residues pruned to eliminate duplicates Z: 20 38.272 2.143 1.105 0.936 0.947 0.737 CB 1.430 20 residues pruned to eliminate duplicates Z: 60 43.107 1.979 1.040 0.598 0.949 0.610 CB 1.334 60 residues pruned to eliminate duplicates Z: 69 41.903 1.923 1.039 0.631 0.926 0.574 CB 1.236 68 residues pruned to eliminate duplicates Z: 23 32.477 1.925 1.208 0.855 0.909 0.727 CB 1.323 23 residues pruned to eliminate duplicates Z: 44 40.916 1.989 1.064 0.686 0.953 0.674 CB 1.344 44 residues pruned to eliminate duplicates Z: 26 34.676 2.004 1.090 0.801 0.920 0.640 CB 1.384 26 residues pruned to eliminate duplicates Z: 26 36.609 2.025 1.084 0.807 0.960 0.720 CB 1.383 26 residues pruned to eliminate duplicates Z: 57 46.997 2.006 1.063 0.619 0.964 0.696 CB 1.406 57 residues pruned to eliminate duplicates Z: 26 41.176 2.036 1.064 0.799 1.000 0.760 CB 1.509 26 residues pruned to eliminate duplicates Z: 69 39.247 1.928 0.915 0.601 0.956 0.588 CB 1.225 65 residues pruned to eliminate duplicates Z: 20 45.236 2.145 1.227 0.941 1.000 0.684 CA 1.508 20 residues pruned to eliminate duplicates 121 residues left after pruning, divided into chains as follows: A: 8 B: 113 CC for partial structure against native data = 45.03 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.545, Connect. = 0.770 for dens.mod. cycle 1 = 0.300, Contrast = 0.632, Connect. = 0.794 for dens.mod. cycle 2 = 0.300, Contrast = 0.751, Connect. = 0.813 for dens.mod. cycle 3 = 0.300, Contrast = 0.766, Connect. = 0.815 for dens.mod. cycle 4 = 0.300, Contrast = 0.781, Connect. = 0.816 for dens.mod. cycle 5 = 0.300, Contrast = 0.783, Connect. = 0.817 for dens.mod. cycle 6 = 0.300, Contrast = 0.788, Connect. = 0.817 for dens.mod. cycle 7 = 0.300, Contrast = 0.788, Connect. = 0.818 for dens.mod. cycle 8 = 0.300, Contrast = 0.790, Connect. = 0.818 for dens.mod. cycle 9 = 0.300, Contrast = 0.788, Connect. = 0.818 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 540 peaks > 0.5 sigma used to seed fragment search Space for about 182 unique residues taking solvent into account 145 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 19 24.920 2.098 0.947 0.499 0.944 0.611 CB 1.524 B: 32 22.356 2.065 0.551 0.380 0.968 0.581 CB 1.472 19 residues pruned to eliminate duplicates C: 20 17.444 1.992 0.578 0.455 0.947 0.526 CB 1.408 20 residues pruned to eliminate duplicates D: 27 29.360 2.026 0.783 0.740 0.923 0.769 CA 1.393 E: 21 35.582 2.133 0.747 0.919 1.000 0.750 CB 1.504 22 residues pruned to eliminate duplicates F: 19 19.295 1.948 0.792 0.526 0.944 0.556 CB 1.344 19 residues pruned to eliminate duplicates G: 22 17.526 2.044 0.637 0.504 0.905 0.667 CB 1.259 14 residues pruned to eliminate duplicates H: 20 39.565 2.140 1.002 0.920 1.000 0.842 CB 1.492 26 residues pruned to eliminate duplicates I: 29 24.956 2.001 0.806 0.636 0.893 0.643 CB 1.287 7 residues pruned to eliminate duplicates J: 38 21.820 2.008 0.668 0.426 0.892 0.541 CB 1.297 23 residues pruned to eliminate duplicates K: 28 24.080 1.925 0.865 0.538 0.963 0.741 CB 1.292 17 residues pruned to eliminate duplicates L: 62 40.957 2.019 0.851 0.611 0.918 0.656 CB 1.376 61 residues pruned to eliminate duplicates M: 23 13.994 1.942 0.569 0.416 0.818 0.545 CB 1.307 23 residues pruned to eliminate duplicates N: 21 24.310 2.103 0.323 0.940 1.000 0.900 CA 1.357 21 residues pruned to eliminate duplicates O: 18 15.586 1.911 0.723 0.474 0.941 0.588 CB 1.253 18 residues pruned to eliminate duplicates P: 6 8.122 2.081 0.767 0.870 1.000 0.800 CB 0.721 Q: 6 11.801 2.121 0.989 0.803 1.000 0.600 CB 0.961 6 residues pruned to eliminate duplicates R: 30 26.143 1.973 1.042 0.514 0.931 0.552 CB 1.277 31 residues pruned to eliminate duplicates S: 7 9.325 1.798 1.189 0.571 0.833 0.667 CB 1.084 T: 22 29.715 2.027 0.977 0.851 0.857 0.619 CB 1.397 22 residues pruned to eliminate duplicates U: 6 8.002 1.761 0.577 0.621 0.800 0.800 N 1.437 V: 31 27.568 1.942 0.965 0.499 0.967 0.667 CB 1.366 31 residues pruned to eliminate duplicates W: 24 16.516 1.955 0.570 0.419 0.957 0.522 CB 1.276 22 residues pruned to eliminate duplicates X: 20 33.806 2.096 1.075 0.928 0.947 0.684 CB 1.318 20 residues pruned to eliminate duplicates Y: 16 11.697 1.975 0.661 0.533 0.800 0.667 CB 1.114 16 residues pruned to eliminate duplicates Z: 20 33.484 2.149 0.735 0.924 1.000 0.789 CA 1.447 20 residues pruned to eliminate duplicates Z: 12 10.611 1.885 0.709 0.340 0.909 0.727 CB 1.300 12 residues pruned to eliminate duplicates Z: 21 35.883 2.110 1.064 0.909 0.950 0.850 CB 1.377 21 residues pruned to eliminate duplicates Z: 13 6.553 1.849 0.548 0.228 0.750 0.417 CB 1.210 13 residues pruned to eliminate duplicates Z: 21 33.497 2.130 0.774 0.921 0.950 0.900 CB 1.469 21 residues pruned to eliminate duplicates Z: 20 16.353 1.933 0.856 0.439 0.895 0.632 CB 1.244 20 residues pruned to eliminate duplicates Z: 21 36.813 2.120 1.012 0.913 0.950 0.700 CA 1.438 21 residues pruned to eliminate duplicates Z: 20 39.005 2.155 0.940 0.932 1.000 0.947 CA 1.495 20 residues pruned to eliminate duplicates Z: 21 38.659 2.095 1.121 0.926 0.950 0.750 CB 1.435 21 residues pruned to eliminate duplicates Z: 20 37.359 2.113 1.369 0.913 0.895 0.579 CB 1.354 20 residues pruned to eliminate duplicates Z: 8 5.140 1.722 0.629 0.432 0.571 0.429 N 1.300 8 residues pruned to eliminate duplicates Z: 9 8.059 1.946 0.364 0.440 0.875 0.500 CB 1.305 9 residues pruned to eliminate duplicates Z: 78 41.653 2.024 0.803 0.524 0.935 0.545 CB 1.359 78 residues pruned to eliminate duplicates Z: 21 39.619 2.124 1.112 0.931 0.950 0.700 CA 1.452 21 residues pruned to eliminate duplicates Z: 19 22.623 1.738 1.177 0.590 0.889 0.722 CB 1.455 19 residues pruned to eliminate duplicates Z: 25 16.784 1.899 0.801 0.423 0.917 0.500 CB 1.184 25 residues pruned to eliminate duplicates Z: 23 12.581 1.907 0.541 0.390 0.818 0.409 CB 1.253 23 residues pruned to eliminate duplicates Z: 6 7.297 2.129 0.446 0.864 1.000 1.000 CB 0.777 6 residues pruned to eliminate duplicates Z: 48 28.610 2.067 0.632 0.470 0.915 0.596 CB 1.394 48 residues pruned to eliminate duplicates Z: 39 18.050 1.930 0.624 0.412 0.895 0.526 CB 1.144 39 residues pruned to eliminate duplicates Z: 24 14.479 1.849 0.519 0.450 0.913 0.609 CB 1.240 24 residues pruned to eliminate duplicates Z: 21 17.574 1.958 0.710 0.404 0.900 0.450 CB 1.443 21 residues pruned to eliminate duplicates Z: 11 7.566 1.719 0.365 0.373 1.000 0.300 CB 1.167 11 residues pruned to eliminate duplicates Z: 11 22.195 1.906 1.225 0.750 0.900 0.900 CB 1.471 11 residues pruned to eliminate duplicates Z: 7 9.233 1.638 0.649 0.805 1.000 0.667 CB 1.070 7 residues pruned to eliminate duplicates Z: 20 39.916 2.131 1.068 0.948 1.000 0.895 CA 1.434 20 residues pruned to eliminate duplicates Z: 34 22.042 2.033 0.605 0.447 0.970 0.697 CB 1.280 34 residues pruned to eliminate duplicates Z: 7 5.655 1.824 0.322 0.673 0.833 0.833 CB 0.980 Z: 7 9.080 1.919 0.394 0.531 1.000 0.667 CB 1.344 Z: 9 14.160 1.620 0.878 0.924 1.000 0.750 CB 1.155 Z: 81 40.915 2.037 0.727 0.519 0.913 0.600 CB 1.399 81 residues pruned to eliminate duplicates Z: 12 15.820 2.088 0.507 0.582 1.000 1.000 CB 1.401 12 residues pruned to eliminate duplicates Z: 20 31.507 2.130 0.860 0.871 0.947 0.789 CA 1.405 20 residues pruned to eliminate duplicates Z: 10 7.558 1.814 0.601 0.527 0.889 0.556 CB 0.951 7 residues pruned to eliminate duplicates Z: 19 20.217 2.049 0.753 0.532 0.889 0.556 CB 1.446 19 residues pruned to eliminate duplicates Z: 10 8.683 1.800 0.752 0.683 0.889 0.778 CB 0.873 9 residues pruned to eliminate duplicates Z: 22 23.799 2.040 0.764 0.597 1.000 0.619 CB 1.315 22 residues pruned to eliminate duplicates Z: 23 18.533 1.836 0.632 0.577 0.909 0.727 CB 1.347 23 residues pruned to eliminate duplicates Z: 13 23.017 2.076 0.875 0.616 1.000 0.667 CB 1.529 13 residues pruned to eliminate duplicates Z: 21 31.880 2.076 0.766 0.915 1.000 0.950 CA 1.374 21 residues pruned to eliminate duplicates Z: 12 5.848 1.365 0.597 0.468 0.727 0.545 CB 1.150 12 residues pruned to eliminate duplicates Z: 13 7.684 1.849 0.592 0.321 0.833 0.500 CB 1.101 13 residues pruned to eliminate duplicates Z: 8 3.933 1.748 0.221 0.451 0.857 0.429 N 0.854 Z: 15 5.396 1.754 0.367 0.327 0.786 0.429 CB 0.926 15 residues pruned to eliminate duplicates Z: 9 5.248 1.757 0.647 0.590 0.750 0.625 CB 0.784 7 residues pruned to eliminate duplicates Z: 6 6.468 1.474 0.578 0.802 1.000 0.600 CB 0.955 6 residues pruned to eliminate duplicates Z: 6 2.074 1.602 -0.242 0.279 0.800 0.600 N 1.225 Z: 11 8.294 1.817 0.263 0.580 0.800 0.700 CB 1.323 11 residues pruned to eliminate duplicates Z: 25 19.428 1.948 0.676 0.455 0.958 0.583 CB 1.327 25 residues pruned to eliminate duplicates Z: 6 6.019 1.872 0.374 0.707 1.000 0.400 CB 0.867 6 residues pruned to eliminate duplicates Z: 6 4.178 1.655 0.279 0.489 0.800 0.600 CB 1.116 6 residues pruned to eliminate duplicates Z: 32 24.069 1.905 0.757 0.471 0.968 0.484 CB 1.375 32 residues pruned to eliminate duplicates Z: 18 26.036 2.102 0.952 0.536 0.941 0.647 CB 1.577 18 residues pruned to eliminate duplicates Z: 9 13.586 1.617 0.656 0.903 1.000 0.750 CB 1.279 9 residues pruned to eliminate duplicates Z: 10 11.899 1.496 0.576 0.882 1.000 0.444 CB 1.218 10 residues pruned to eliminate duplicates Z: 8 2.028 1.564 0.262 0.485 0.714 0.714 CB 0.552 Z: 8 12.832 1.718 0.774 0.868 1.000 0.714 CB 1.164 8 residues pruned to eliminate duplicates Z: 8 3.709 1.699 0.144 0.527 0.714 0.429 CB 0.983 8 residues pruned to eliminate duplicates Z: 7 6.346 1.736 0.639 0.523 0.833 0.500 CB 1.068 Z: 28 18.810 1.942 0.641 0.415 0.889 0.519 CB 1.398 26 residues pruned to eliminate duplicates Z: 9 7.791 1.647 0.925 0.508 0.750 0.750 CB 1.149 11 residues pruned to eliminate duplicates Z: 30 23.915 1.989 0.746 0.525 0.966 0.621 CB 1.292 30 residues pruned to eliminate duplicates Z: 11 22.341 2.031 1.271 0.730 0.900 0.900 CB 1.383 11 residues pruned to eliminate duplicates Z: 9 10.679 1.522 0.635 0.834 1.000 0.375 CB 1.137 9 residues pruned to eliminate duplicates Z: 16 9.452 1.684 0.549 0.406 0.733 0.467 CB 1.408 Z: 6 8.858 1.734 0.452 0.776 1.000 0.600 CA 1.233 6 residues pruned to eliminate duplicates Z: 10 3.918 1.415 0.264 0.493 0.889 0.667 CB 0.828 9 residues pruned to eliminate duplicates Z: 7 7.157 1.703 0.647 0.739 0.833 0.833 CB 1.009 10 residues pruned to eliminate duplicates Z: 43 41.774 2.012 1.001 0.711 0.929 0.714 CB 1.424 43 residues pruned to eliminate duplicates Z: 6 3.257 1.334 0.326 0.464 1.000 0.800 O 0.854 Z: 14 19.185 1.928 0.774 0.821 0.846 0.385 CA 1.392 14 residues pruned to eliminate duplicates Z: 33 21.754 1.900 0.719 0.490 0.906 0.719 CB 1.313 33 residues pruned to eliminate duplicates Z: 21 19.071 1.883 0.775 0.534 0.950 0.650 CB 1.299 21 residues pruned to eliminate duplicates Z: 60 41.782 2.001 0.997 0.639 0.966 0.678 CB 1.237 60 residues pruned to eliminate duplicates Z: 11 4.477 1.540 0.228 0.498 0.800 0.600 CB 0.938 Z: 6 2.803 1.742 0.192 0.483 0.600 0.600 CB 1.024 6 residues pruned to eliminate duplicates Z: 31 26.067 1.936 0.704 0.676 0.900 0.767 CB 1.363 31 residues pruned to eliminate duplicates Z: 27 14.469 1.823 0.624 0.462 0.885 0.538 CB 1.126 27 residues pruned to eliminate duplicates Z: 43 33.027 2.108 0.738 0.528 0.976 0.714 CB 1.386 43 residues pruned to eliminate duplicates Z: 21 29.268 2.081 0.653 0.887 1.000 0.550 CB 1.372 21 residues pruned to eliminate duplicates Z: 8 5.687 1.582 0.439 0.569 0.714 0.286 CB 1.236 8 residues pruned to eliminate duplicates Z: 13 10.323 1.702 0.462 0.441 0.917 0.500 O 1.388 13 residues pruned to eliminate duplicates Z: 8 11.479 1.676 0.605 0.868 1.000 0.714 CB 1.179 8 residues pruned to eliminate duplicates Z: 6 12.886 1.823 0.634 0.837 1.000 1.000 CA 1.447 6 residues pruned to eliminate duplicates Z: 7 8.347 1.721 0.366 0.851 1.000 1.000 CB 1.072 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 3.046 1.617 0.143 0.542 0.600 0.200 N 1.178 7 residues pruned to eliminate duplicates Z: 7 6.199 1.766 1.092 0.724 1.000 0.667 CB 0.559 7 residues pruned to eliminate duplicates Z: 10 7.052 1.973 0.719 0.523 0.889 0.333 CB 0.762 10 residues pruned to eliminate duplicates Z: 10 4.932 1.996 0.388 0.522 0.889 0.444 CB 0.653 10 residues pruned to eliminate duplicates Z: 30 23.029 1.941 0.804 0.477 0.931 0.621 CB 1.343 30 residues pruned to eliminate duplicates Z: 28 23.864 1.897 0.800 0.514 0.926 0.667 CB 1.433 28 residues pruned to eliminate duplicates Z: 30 23.061 1.993 0.798 0.500 0.897 0.552 CB 1.333 30 residues pruned to eliminate duplicates Z: 30 23.954 1.979 0.814 0.475 0.931 0.483 CB 1.365 30 residues pruned to eliminate duplicates Z: 20 13.719 1.975 0.552 0.482 0.947 0.368 CB 1.104 20 residues pruned to eliminate duplicates Z: 28 20.551 1.852 0.732 0.492 0.889 0.481 CB 1.399 28 residues pruned to eliminate duplicates Z: 37 22.278 1.930 0.663 0.547 0.944 0.528 CB 1.171 37 residues pruned to eliminate duplicates Z: 28 21.197 1.844 0.792 0.504 0.926 0.519 CB 1.328 28 residues pruned to eliminate duplicates Z: 30 25.594 1.988 0.879 0.469 0.966 0.586 CB 1.360 30 residues pruned to eliminate duplicates Z: 30 25.779 2.011 0.822 0.503 0.966 0.655 CB 1.349 30 residues pruned to eliminate duplicates Z: 31 26.161 1.966 0.862 0.501 0.967 0.667 CB 1.348 31 residues pruned to eliminate duplicates Z: 30 30.674 2.015 0.956 0.508 1.000 0.655 CB 1.433 30 residues pruned to eliminate duplicates Z: 27 24.041 1.899 0.848 0.512 1.000 0.692 CB 1.328 27 residues pruned to eliminate duplicates Z: 18 22.739 1.908 1.059 0.609 0.882 0.647 CB 1.435 18 residues pruned to eliminate duplicates Z: 28 16.723 1.904 0.618 0.417 0.852 0.370 CB 1.338 28 residues pruned to eliminate duplicates Z: 43 37.760 2.012 0.802 0.671 0.976 0.619 CB 1.405 43 residues pruned to eliminate duplicates Z: 29 26.605 1.932 1.065 0.506 0.964 0.679 CB 1.299 29 residues pruned to eliminate duplicates Z: 31 15.788 1.862 0.768 0.386 0.800 0.533 CB 1.236 31 residues pruned to eliminate duplicates Z: 31 26.696 1.944 0.957 0.510 0.967 0.667 CB 1.313 31 residues pruned to eliminate duplicates Z: 30 22.482 1.938 0.879 0.495 0.966 0.724 CB 1.193 30 residues pruned to eliminate duplicates Z: 31 25.304 1.941 0.958 0.489 0.967 0.600 CB 1.272 31 residues pruned to eliminate duplicates Z: 12 11.078 1.750 0.956 0.400 0.818 0.364 CB 1.325 12 residues pruned to eliminate duplicates Z: 28 23.188 1.885 1.023 0.509 0.963 0.593 CB 1.205 28 residues pruned to eliminate duplicates Z: 29 22.302 1.921 0.909 0.454 0.929 0.500 CB 1.297 29 residues pruned to eliminate duplicates Z: 19 23.287 1.874 1.175 0.590 0.944 0.611 CB 1.308 19 residues pruned to eliminate duplicates Z: 41 25.005 1.922 0.786 0.514 0.975 0.550 CB 1.164 41 residues pruned to eliminate duplicates Z: 23 16.593 1.752 1.015 0.493 0.818 0.500 CB 1.233 23 residues pruned to eliminate duplicates Z: 61 39.537 2.006 0.761 0.618 0.983 0.667 CB 1.314 61 residues pruned to eliminate duplicates Z: 61 36.287 2.000 0.794 0.604 0.917 0.667 CB 1.291 61 residues pruned to eliminate duplicates Z: 43 38.309 2.028 0.860 0.704 0.929 0.810 CB 1.402 43 residues pruned to eliminate duplicates Z: 61 40.542 2.002 0.846 0.620 0.967 0.650 CB 1.309 61 residues pruned to eliminate duplicates Z: 61 38.459 2.003 0.758 0.618 0.983 0.733 CB 1.282 61 residues pruned to eliminate duplicates Z: 27 22.048 1.970 0.491 0.701 0.885 0.577 CA 1.385 27 residues pruned to eliminate duplicates Z: 61 43.468 2.011 0.877 0.627 0.983 0.667 CB 1.341 61 residues pruned to eliminate duplicates Z: 26 34.334 2.064 0.871 0.754 0.960 0.760 CB 1.476 26 residues pruned to eliminate duplicates Z: 62 41.105 1.994 0.886 0.609 0.951 0.656 CB 1.327 62 residues pruned to eliminate duplicates Z: 44 41.469 2.005 1.020 0.670 0.953 0.674 CB 1.400 44 residues pruned to eliminate duplicates Z: 27 31.082 2.037 0.837 0.725 0.923 0.577 CA 1.441 27 residues pruned to eliminate duplicates Z: 43 45.182 2.035 1.140 0.705 0.952 0.690 CB 1.395 43 residues pruned to eliminate duplicates Z: 28 31.309 1.955 0.997 0.702 0.889 0.704 CA 1.445 28 residues pruned to eliminate duplicates Z: 28 32.809 1.999 0.860 0.713 0.963 0.704 CA 1.454 28 residues pruned to eliminate duplicates Z: 26 36.949 2.068 1.078 0.750 0.920 0.600 CA 1.494 26 residues pruned to eliminate duplicates Z: 29 30.317 1.984 0.946 0.681 0.893 0.643 CB 1.408 29 residues pruned to eliminate duplicates Z: 43 44.355 2.039 0.969 0.701 0.976 0.690 CB 1.454 43 residues pruned to eliminate duplicates Z: 43 40.163 2.027 1.001 0.682 0.929 0.738 CB 1.392 43 residues pruned to eliminate duplicates Z: 28 30.640 2.002 0.781 0.699 0.963 0.630 CA 1.433 28 residues pruned to eliminate duplicates Z: 26 31.796 2.069 0.904 0.748 0.920 0.720 CA 1.406 26 residues pruned to eliminate duplicates Z: 26 34.887 2.070 0.850 0.758 1.000 0.760 CA 1.449 26 residues pruned to eliminate duplicates Z: 26 32.269 2.044 0.900 0.749 0.960 0.720 CA 1.387 26 residues pruned to eliminate duplicates Z: 25 36.268 2.096 0.956 0.763 0.958 0.583 CA 1.491 25 residues pruned to eliminate duplicates Z: 46 39.378 2.017 0.924 0.605 0.933 0.556 CB 1.467 46 residues pruned to eliminate duplicates Z: 48 37.894 2.034 0.874 0.595 0.894 0.574 CB 1.482 48 residues pruned to eliminate duplicates Z: 100 46.958 1.997 0.742 0.553 0.929 0.626 CB 1.386 100 residues pruned to eliminate duplicates Z: 62 45.062 2.032 0.855 0.608 0.951 0.607 CB 1.452 62 residues pruned to eliminate duplicates Z: 45 38.414 2.053 0.874 0.621 0.909 0.636 CB 1.478 45 residues pruned to eliminate duplicates Z: 20 20.985 2.027 0.863 0.475 0.895 0.579 CB 1.462 20 residues pruned to eliminate duplicates Z: 19 21.918 2.093 0.852 0.452 0.944 0.611 CB 1.483 19 residues pruned to eliminate duplicates Z: 19 18.844 2.110 0.773 0.399 0.889 0.667 CB 1.486 19 residues pruned to eliminate duplicates Z: 20 21.469 2.040 0.781 0.466 0.895 0.632 CB 1.569 20 residues pruned to eliminate duplicates Z: 21 20.894 2.010 0.825 0.422 0.900 0.500 CB 1.534 21 residues pruned to eliminate duplicates Z: 18 21.498 2.061 0.695 0.458 1.000 0.647 CB 1.558 18 residues pruned to eliminate duplicates Z: 46 35.775 2.028 0.852 0.585 0.933 0.600 CB 1.402 46 residues pruned to eliminate duplicates Z: 20 20.406 2.029 0.856 0.465 0.895 0.474 CB 1.440 20 residues pruned to eliminate duplicates Z: 19 24.026 2.107 0.752 0.511 0.944 0.611 CB 1.608 19 residues pruned to eliminate duplicates Z: 52 20.826 1.937 0.489 0.404 0.902 0.471 CB 1.239 52 residues pruned to eliminate duplicates Z: 20 21.074 2.028 0.801 0.429 1.000 0.526 CA 1.426 20 residues pruned to eliminate duplicates Z: 69 42.009 2.073 0.724 0.562 0.941 0.662 CB 1.426 69 residues pruned to eliminate duplicates Z: 54 28.744 2.028 0.612 0.459 0.925 0.491 CB 1.363 54 residues pruned to eliminate duplicates Z: 52 28.094 2.052 0.620 0.435 0.902 0.549 CB 1.404 52 residues pruned to eliminate duplicates Z: 19 21.158 2.101 0.805 0.435 0.944 0.556 CB 1.489 19 residues pruned to eliminate duplicates Z: 53 33.153 2.045 0.717 0.470 0.942 0.673 CB 1.432 53 residues pruned to eliminate duplicates Z: 48 27.192 2.073 0.583 0.458 0.915 0.553 CB 1.379 48 residues pruned to eliminate duplicates Z: 31 24.281 2.111 0.759 0.458 0.900 0.533 CB 1.385 31 residues pruned to eliminate duplicates Z: 27 18.928 2.020 0.571 0.562 0.885 0.692 CB 1.245 27 residues pruned to eliminate duplicates Z: 54 32.264 2.071 0.737 0.442 0.962 0.679 CB 1.359 54 residues pruned to eliminate duplicates Z: 55 26.885 2.003 0.634 0.406 0.889 0.463 CB 1.388 55 residues pruned to eliminate duplicates Z: 48 29.962 2.057 0.658 0.494 0.936 0.660 CB 1.377 48 residues pruned to eliminate duplicates Z: 37 16.417 1.880 0.592 0.437 0.833 0.611 CB 1.170 37 residues pruned to eliminate duplicates Z: 15 12.415 2.055 0.611 0.515 0.857 0.571 CB 1.152 15 residues pruned to eliminate duplicates Z: 57 31.132 2.020 0.739 0.471 0.929 0.625 CB 1.313 57 residues pruned to eliminate duplicates Z: 42 18.752 1.958 0.555 0.392 0.854 0.561 CB 1.263 42 residues pruned to eliminate duplicates Z: 35 23.779 2.055 0.664 0.504 0.912 0.529 CB 1.303 35 residues pruned to eliminate duplicates Z: 51 28.324 2.067 0.651 0.435 0.920 0.580 CB 1.365 51 residues pruned to eliminate duplicates Z: 24 18.078 2.089 0.499 0.486 0.913 0.696 CB 1.338 24 residues pruned to eliminate duplicates Z: 48 27.140 2.031 0.591 0.450 0.936 0.638 CB 1.377 48 residues pruned to eliminate duplicates Z: 41 24.916 2.039 0.688 0.454 0.900 0.625 CB 1.332 41 residues pruned to eliminate duplicates Z: 52 34.395 2.096 0.700 0.479 0.961 0.529 CB 1.438 52 residues pruned to eliminate duplicates Z: 51 16.328 1.928 0.355 0.399 0.800 0.480 CB 1.229 51 residues pruned to eliminate duplicates Z: 25 17.306 2.041 0.545 0.518 0.875 0.542 CB 1.257 25 residues pruned to eliminate duplicates Z: 56 31.671 2.050 0.682 0.455 0.927 0.582 CB 1.399 56 residues pruned to eliminate duplicates Z: 35 24.955 2.079 0.690 0.538 0.882 0.647 CB 1.330 35 residues pruned to eliminate duplicates Z: 24 15.193 1.956 0.608 0.400 0.870 0.478 CB 1.287 24 residues pruned to eliminate duplicates Z: 25 19.329 2.059 0.674 0.480 0.875 0.542 CB 1.335 25 residues pruned to eliminate duplicates Z: 54 28.682 2.068 0.655 0.424 0.887 0.604 CB 1.405 54 residues pruned to eliminate duplicates Z: 52 31.021 2.085 0.614 0.472 0.961 0.647 CB 1.383 52 residues pruned to eliminate duplicates Z: 39 23.872 2.033 0.660 0.420 0.947 0.605 CB 1.316 27 residues pruned to eliminate duplicates Z: 7 8.616 1.873 0.696 0.400 0.833 0.500 CB 1.476 7 residues pruned to eliminate duplicates Z: 24 17.770 2.068 0.645 0.465 0.913 0.739 CB 1.236 24 residues pruned to eliminate duplicates Z: 23 15.610 1.929 0.514 0.372 0.955 0.545 CB 1.369 23 residues pruned to eliminate duplicates Z: 22 16.115 2.011 0.583 0.380 0.952 0.524 CB 1.318 22 residues pruned to eliminate duplicates Z: 14 8.105 1.884 0.579 0.215 0.692 0.308 N 1.527 14 residues pruned to eliminate duplicates 128 residues left after pruning, divided into chains as follows: A: 128 CC for partial structure against native data = 46.40 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.532, Connect. = 0.770 for dens.mod. cycle 1 = 0.300, Contrast = 0.616, Connect. = 0.794 for dens.mod. cycle 2 = 0.300, Contrast = 0.737, Connect. = 0.813 for dens.mod. cycle 3 = 0.300, Contrast = 0.755, Connect. = 0.814 for dens.mod. cycle 4 = 0.300, Contrast = 0.769, Connect. = 0.815 for dens.mod. cycle 5 = 0.300, Contrast = 0.774, Connect. = 0.816 for dens.mod. cycle 6 = 0.300, Contrast = 0.778, Connect. = 0.817 for dens.mod. cycle 7 = 0.300, Contrast = 0.779, Connect. = 0.818 for dens.mod. cycle 8 = 0.300, Contrast = 0.780, Connect. = 0.818 for dens.mod. cycle 9 = 0.300, Contrast = 0.779, Connect. = 0.818 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 552 peaks > 0.5 sigma used to seed fragment search Space for about 182 unique residues taking solvent into account 145 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 53 31.512 2.007 0.675 0.504 0.942 0.596 CB 1.374 B: 19 15.254 2.013 0.434 0.380 0.944 0.444 CB 1.499 19 residues pruned to eliminate duplicates C: 22 28.096 2.054 0.645 0.841 0.952 0.714 CA 1.420 D: 9 8.162 1.771 0.931 0.359 0.750 0.500 N 1.309 E: 11 7.408 1.741 0.350 0.382 0.800 0.500 N 1.413 14 residues pruned to eliminate duplicates F: 13 9.449 1.851 0.633 0.411 0.750 0.583 CB 1.320 G: 18 17.714 1.783 0.830 0.561 0.882 0.706 CB 1.406 H: 45 23.962 2.054 0.554 0.462 0.932 0.568 CB 1.263 45 residues pruned to eliminate duplicates I: 28 26.896 1.931 1.027 0.637 0.926 0.704 CB 1.257 27 residues pruned to eliminate duplicates J: 63 42.754 2.033 0.880 0.619 0.919 0.613 CB 1.381 62 residues pruned to eliminate duplicates K: 23 21.836 1.851 1.071 0.569 0.864 0.636 CB 1.315 23 residues pruned to eliminate duplicates L: 22 34.238 2.023 0.856 0.937 0.952 0.810 CA 1.454 22 residues pruned to eliminate duplicates M: 21 30.972 2.113 0.682 0.926 1.000 0.950 CA 1.366 21 residues pruned to eliminate duplicates N: 45 28.795 2.065 0.660 0.495 0.955 0.636 CB 1.334 45 residues pruned to eliminate duplicates O: 37 23.020 1.977 0.746 0.460 0.917 0.444 CB 1.263 29 residues pruned to eliminate duplicates P: 53 33.352 2.087 0.711 0.482 0.942 0.615 CB 1.399 53 residues pruned to eliminate duplicates Q: 7 5.999 1.732 0.921 0.861 0.833 0.667 CB 0.649 R: 24 23.647 1.886 0.791 0.599 1.000 0.739 CB 1.327 17 residues pruned to eliminate duplicates S: 20 37.232 2.148 0.793 0.922 1.000 0.895 CB 1.559 20 residues pruned to eliminate duplicates T: 32 17.578 1.812 0.785 0.508 0.871 0.548 CB 1.112 30 residues pruned to eliminate duplicates U: 7 3.900 1.876 0.838 0.737 1.000 0.833 CB 0.373 V: 19 20.634 2.035 0.824 0.475 0.944 0.611 CB 1.423 19 residues pruned to eliminate duplicates W: 21 42.724 2.130 1.247 0.932 0.950 0.800 CB 1.467 21 residues pruned to eliminate duplicates X: 21 31.528 2.143 0.549 0.923 1.000 0.950 CB 1.493 21 residues pruned to eliminate duplicates Y: 12 9.586 1.783 0.583 0.548 0.818 0.636 CB 1.195 Z: 21 34.637 2.139 0.831 0.921 0.950 0.800 CB 1.465 21 residues pruned to eliminate duplicates Z: 22 32.137 2.037 0.852 0.901 0.905 0.857 CA 1.466 22 residues pruned to eliminate duplicates Z: 21 34.711 2.150 0.849 0.914 0.950 0.800 CB 1.453 21 residues pruned to eliminate duplicates Z: 8 7.259 1.699 0.826 0.827 1.000 0.286 CB 0.667 8 residues pruned to eliminate duplicates Z: 9 11.556 1.840 0.637 0.687 0.875 0.750 CB 1.306 9 residues pruned to eliminate duplicates Z: 21 33.045 2.128 0.762 0.933 0.950 0.800 CA 1.447 21 residues pruned to eliminate duplicates Z: 55 31.911 2.041 0.772 0.473 0.944 0.667 CB 1.307 55 residues pruned to eliminate duplicates Z: 20 33.992 2.182 0.857 0.936 0.947 0.842 CB 1.414 20 residues pruned to eliminate duplicates Z: 21 33.845 2.131 0.953 0.900 0.950 0.750 CB 1.367 21 residues pruned to eliminate duplicates Z: 21 40.572 2.125 1.151 0.939 0.950 0.850 CB 1.452 21 residues pruned to eliminate duplicates Z: 20 42.223 2.146 1.088 0.943 1.000 0.947 CB 1.498 20 residues pruned to eliminate duplicates Z: 32 23.424 2.077 0.636 0.450 0.935 0.645 CB 1.393 32 residues pruned to eliminate duplicates Z: 33 19.479 2.005 0.632 0.444 0.906 0.594 CB 1.230 33 residues pruned to eliminate duplicates Z: 36 20.372 2.023 0.518 0.458 0.886 0.543 CB 1.322 36 residues pruned to eliminate duplicates Z: 15 23.696 1.906 1.025 0.686 1.000 0.786 CB 1.384 15 residues pruned to eliminate duplicates Z: 20 13.002 2.005 0.453 0.513 0.895 0.526 CB 1.130 20 residues pruned to eliminate duplicates Z: 7 8.564 2.092 0.315 0.867 1.000 0.833 CB 0.930 6 residues pruned to eliminate duplicates Z: 51 28.855 2.025 0.642 0.471 0.940 0.620 CB 1.344 51 residues pruned to eliminate duplicates Z: 21 32.954 2.133 0.638 0.935 1.000 0.850 CA 1.470 21 residues pruned to eliminate duplicates Z: 12 7.529 1.763 0.221 0.312 0.909 0.455 N 1.428 12 residues pruned to eliminate duplicates Z: 21 34.603 2.130 1.009 0.890 0.950 0.750 CB 1.369 21 residues pruned to eliminate duplicates Z: 20 35.092 2.138 1.038 0.922 0.947 0.895 CB 1.371 20 residues pruned to eliminate duplicates Z: 6 5.096 1.802 -0.097 0.805 1.000 1.000 CB 1.073 Z: 22 15.644 1.983 0.504 0.416 0.905 0.619 CB 1.381 22 residues pruned to eliminate duplicates Z: 10 14.787 1.562 0.666 0.915 1.000 0.778 CA 1.338 Z: 6 8.852 1.703 0.535 0.826 1.000 0.600 CA 1.142 6 residues pruned to eliminate duplicates Z: 52 24.308 1.967 0.681 0.337 0.902 0.529 CB 1.364 26 residues pruned to eliminate duplicates Z: 32 20.716 1.904 0.719 0.518 0.968 0.581 CB 1.154 34 residues pruned to eliminate duplicates Z: 34 17.948 1.876 0.820 0.449 0.909 0.515 CB 1.061 34 residues pruned to eliminate duplicates Z: 6 6.752 1.644 0.783 0.798 0.800 0.400 CA 0.992 6 residues pruned to eliminate duplicates Z: 31 23.213 2.022 0.649 0.489 0.900 0.600 CB 1.429 31 residues pruned to eliminate duplicates Z: 24 13.550 1.806 0.736 0.480 0.913 0.522 CB 1.007 15 residues pruned to eliminate duplicates Z: 32 19.872 1.922 0.676 0.429 0.903 0.516 CB 1.321 32 residues pruned to eliminate duplicates Z: 10 16.148 1.608 0.901 0.858 1.000 0.667 CB 1.297 10 residues pruned to eliminate duplicates Z: 13 9.431 1.816 0.761 0.332 0.750 0.500 CB 1.364 13 residues pruned to eliminate duplicates Z: 7 3.860 1.738 0.722 0.496 0.667 0.667 CB 0.793 7 residues pruned to eliminate duplicates Z: 18 23.066 2.073 0.714 0.560 0.941 0.824 CB 1.578 18 residues pruned to eliminate duplicates Z: 44 25.091 1.845 0.710 0.609 0.907 0.605 CB 1.206 54 residues pruned to eliminate duplicates Z: 6 4.418 1.779 0.220 0.370 0.800 0.400 CB 1.308 Z: 21 33.870 2.075 0.773 0.928 1.000 0.850 CB 1.442 21 residues pruned to eliminate duplicates Z: 14 8.300 1.787 0.701 0.247 0.846 0.462 CB 1.198 14 residues pruned to eliminate duplicates Z: 6 6.604 1.504 0.435 0.678 1.000 0.800 CB 1.161 6 residues pruned to eliminate duplicates Z: 7 3.140 1.647 -0.286 0.671 0.833 0.667 CB 1.118 Z: 9 10.801 1.626 0.456 0.892 0.875 0.750 CB 1.323 Z: 9 14.729 1.927 1.139 0.645 0.875 0.750 CB 1.261 Z: 8 6.745 1.811 -0.191 0.852 1.000 1.000 CB 1.288 Z: 6 5.787 1.811 0.108 0.683 0.800 0.800 CB 1.363 7 residues pruned to eliminate duplicates Z: 28 17.609 1.918 0.493 0.471 0.963 0.481 CB 1.266 28 residues pruned to eliminate duplicates Z: 43 23.890 1.997 0.790 0.429 0.881 0.429 CB 1.260 43 residues pruned to eliminate duplicates Z: 40 24.378 1.981 0.628 0.490 0.949 0.641 CB 1.289 40 residues pruned to eliminate duplicates Z: 56 33.971 2.051 0.693 0.476 0.964 0.618 CB 1.402 59 residues pruned to eliminate duplicates Z: 12 5.062 1.593 0.607 0.268 0.727 0.364 N 1.068 Z: 9 11.337 1.637 0.622 0.894 0.875 0.875 CB 1.238 9 residues pruned to eliminate duplicates Z: 33 19.046 2.010 0.509 0.512 0.844 0.656 CB 1.301 33 residues pruned to eliminate duplicates Z: 22 32.312 2.045 1.001 0.881 0.952 0.571 CB 1.310 22 residues pruned to eliminate duplicates Z: 9 13.427 1.686 0.619 0.911 1.000 1.000 CB 1.232 9 residues pruned to eliminate duplicates Z: 55 35.400 1.950 0.821 0.587 0.889 0.648 CB 1.404 55 residues pruned to eliminate duplicates Z: 8 11.663 1.667 1.109 0.617 1.000 0.714 CB 1.122 Z: 9 13.600 1.695 0.624 0.888 1.000 0.750 CB 1.259 9 residues pruned to eliminate duplicates Z: 8 3.127 1.587 0.419 0.492 0.857 0.571 CB 0.617 8 residues pruned to eliminate duplicates Z: 22 17.876 1.777 1.171 0.595 0.810 0.524 CB 1.141 31 residues pruned to eliminate duplicates Z: 9 14.021 1.713 0.721 0.882 1.000 0.875 CB 1.217 Z: 27 14.033 1.795 0.584 0.474 0.885 0.577 CB 1.123 27 residues pruned to eliminate duplicates Z: 21 15.810 1.727 0.740 0.505 0.950 0.650 CB 1.232 21 residues pruned to eliminate duplicates Z: 7 5.953 1.415 0.813 0.580 0.833 0.667 N 1.053 Z: 68 35.279 1.934 0.833 0.595 0.910 0.642 CB 1.220 82 residues pruned to eliminate duplicates Z: 36 22.575 2.043 0.645 0.416 0.914 0.600 CB 1.356 36 residues pruned to eliminate duplicates Z: 7 6.364 1.714 0.326 0.754 1.000 0.500 CB 0.912 7 residues pruned to eliminate duplicates Z: 13 10.963 1.808 0.693 0.337 0.917 0.667 CB 1.348 13 residues pruned to eliminate duplicates Z: 56 30.465 2.022 0.680 0.466 0.927 0.545 CB 1.350 56 residues pruned to eliminate duplicates Z: 72 39.445 1.952 0.876 0.619 0.930 0.690 CB 1.228 72 residues pruned to eliminate duplicates Z: 6 3.752 1.642 0.221 0.621 0.800 0.800 CB 0.933 6 residues pruned to eliminate duplicates Z: 7 16.682 1.833 1.215 0.789 1.000 1.000 CA 1.301 14 residues pruned to eliminate duplicates Z: 16 5.143 1.598 0.309 0.472 0.733 0.400 CB 0.891 16 residues pruned to eliminate duplicates Z: 119 47.594 2.005 0.747 0.531 0.932 0.619 CB 1.301 119 residues pruned to eliminate duplicates Z: 11 7.546 1.791 0.260 0.474 0.800 0.600 CB 1.357 15 residues pruned to eliminate duplicates Z: 10 5.284 1.625 0.744 0.391 0.778 0.556 CB 0.896 10 residues pruned to eliminate duplicates Z: 25 12.023 1.858 0.603 0.435 0.708 0.583 CB 1.244 25 residues pruned to eliminate duplicates Z: 40 41.583 2.057 0.990 0.721 0.949 0.692 CB 1.404 40 residues pruned to eliminate duplicates Z: 9 4.872 1.511 0.464 0.315 0.750 0.625 CA 1.275 9 residues pruned to eliminate duplicates Z: 9 4.658 1.754 0.528 0.309 0.625 0.500 CB 1.216 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 13.615 1.707 0.696 0.881 1.000 0.750 CB 1.204 9 residues pruned to eliminate duplicates Z: 51 44.840 1.996 1.024 0.719 0.940 0.700 CB 1.370 51 residues pruned to eliminate duplicates Z: 12 10.095 1.617 0.812 0.657 0.818 0.727 CB 1.098 12 residues pruned to eliminate duplicates Z: 9 15.320 1.649 0.833 0.912 1.000 0.625 CB 1.269 9 residues pruned to eliminate duplicates Z: 71 39.830 1.933 0.936 0.632 0.943 0.657 CB 1.191 71 residues pruned to eliminate duplicates Z: 53 41.468 1.972 0.912 0.712 0.962 0.654 CB 1.308 53 residues pruned to eliminate duplicates Z: 61 38.682 1.929 0.995 0.660 0.883 0.550 CB 1.266 61 residues pruned to eliminate duplicates Z: 31 11.573 1.833 0.648 0.384 0.867 0.467 CB 0.913 31 residues pruned to eliminate duplicates Z: 11 3.383 1.524 0.407 0.436 0.700 0.700 CB 0.761 11 residues pruned to eliminate duplicates Z: 10 5.787 1.560 0.239 0.637 1.000 0.778 CB 0.878 10 residues pruned to eliminate duplicates Z: 8 3.520 1.594 -0.059 0.459 0.857 0.429 CB 1.079 8 residues pruned to eliminate duplicates Z: 11 6.748 1.681 0.371 0.534 0.900 0.600 CB 0.995 11 residues pruned to eliminate duplicates Z: 6 4.494 1.664 0.336 0.403 1.000 0.800 CA 1.002 6 residues pruned to eliminate duplicates Z: 12 5.654 1.809 0.285 0.599 0.818 0.545 CB 0.815 12 residues pruned to eliminate duplicates Z: 13 7.942 1.842 0.480 0.638 0.917 0.583 CB 0.806 13 residues pruned to eliminate duplicates Z: 25 12.167 1.835 0.633 0.406 0.833 0.542 CB 1.098 25 residues pruned to eliminate duplicates Z: 15 4.953 1.801 0.541 0.531 0.857 0.500 CB 0.540 15 residues pruned to eliminate duplicates Z: 29 23.423 1.947 0.896 0.463 0.964 0.571 CB 1.292 29 residues pruned to eliminate duplicates Z: 32 22.660 1.885 0.889 0.465 0.935 0.419 CB 1.265 32 residues pruned to eliminate duplicates Z: 29 17.945 1.910 0.664 0.424 0.929 0.429 CB 1.243 29 residues pruned to eliminate duplicates Z: 26 14.262 1.825 0.588 0.520 0.960 0.600 CB 1.005 26 residues pruned to eliminate duplicates Z: 30 23.573 1.971 0.884 0.487 0.931 0.621 CB 1.283 30 residues pruned to eliminate duplicates Z: 27 20.946 1.883 0.784 0.477 0.962 0.500 CB 1.302 27 residues pruned to eliminate duplicates Z: 24 13.492 1.828 0.680 0.489 0.913 0.522 CB 1.014 24 residues pruned to eliminate duplicates Z: 26 17.124 1.856 0.755 0.523 0.920 0.480 CB 1.118 26 residues pruned to eliminate duplicates Z: 27 13.969 1.801 0.563 0.524 0.962 0.462 CB 0.988 27 residues pruned to eliminate duplicates Z: 27 20.837 1.871 0.747 0.493 1.000 0.538 CB 1.259 27 residues pruned to eliminate duplicates Z: 30 22.225 1.925 0.833 0.435 0.966 0.586 CB 1.296 30 residues pruned to eliminate duplicates Z: 31 23.812 1.967 0.814 0.488 0.967 0.633 CB 1.276 31 residues pruned to eliminate duplicates Z: 38 24.281 1.894 0.783 0.588 0.973 0.757 CB 1.117 38 residues pruned to eliminate duplicates Z: 30 25.401 1.975 0.890 0.485 1.000 0.552 CB 1.283 30 residues pruned to eliminate duplicates Z: 16 23.664 1.975 0.930 0.639 0.933 0.733 CB 1.509 16 residues pruned to eliminate duplicates Z: 66 27.731 1.945 0.682 0.434 0.862 0.492 CB 1.306 66 residues pruned to eliminate duplicates Z: 35 27.266 1.956 0.897 0.588 1.000 0.618 CB 1.158 35 residues pruned to eliminate duplicates Z: 16 27.674 1.990 1.094 0.668 1.000 0.733 CB 1.468 16 residues pruned to eliminate duplicates Z: 39 25.127 1.926 0.838 0.549 0.921 0.632 CB 1.192 39 residues pruned to eliminate duplicates Z: 44 36.868 2.009 0.834 0.672 0.930 0.767 CB 1.400 44 residues pruned to eliminate duplicates Z: 17 22.945 1.909 1.033 0.654 1.000 0.875 CB 1.281 17 residues pruned to eliminate duplicates Z: 15 27.229 2.035 1.093 0.706 1.000 0.714 CB 1.417 15 residues pruned to eliminate duplicates Z: 31 21.125 1.932 0.954 0.479 0.900 0.567 CB 1.159 31 residues pruned to eliminate duplicates Z: 42 41.078 2.038 0.904 0.714 0.951 0.805 CB 1.431 42 residues pruned to eliminate duplicates Z: 63 40.594 1.988 0.749 0.625 0.919 0.613 CB 1.434 63 residues pruned to eliminate duplicates Z: 44 37.571 1.993 0.815 0.671 0.953 0.674 CB 1.418 44 residues pruned to eliminate duplicates Z: 43 38.927 2.000 0.814 0.725 0.952 0.762 CB 1.419 43 residues pruned to eliminate duplicates Z: 23 24.589 1.973 1.176 0.576 0.909 0.727 CB 1.248 23 residues pruned to eliminate duplicates Z: 45 38.132 1.962 0.916 0.647 0.909 0.682 CA 1.466 45 residues pruned to eliminate duplicates Z: 43 39.998 2.024 0.936 0.696 0.952 0.810 CB 1.383 43 residues pruned to eliminate duplicates Z: 42 42.217 2.046 0.874 0.714 0.976 0.756 CB 1.452 42 residues pruned to eliminate duplicates Z: 23 24.886 1.947 1.078 0.597 0.864 0.682 CB 1.384 23 residues pruned to eliminate duplicates Z: 66 36.311 1.968 0.793 0.601 0.938 0.723 CB 1.235 66 residues pruned to eliminate duplicates Z: 43 39.764 2.015 0.830 0.701 0.929 0.786 CB 1.493 43 residues pruned to eliminate duplicates Z: 43 40.832 2.033 0.864 0.698 0.929 0.762 CB 1.495 43 residues pruned to eliminate duplicates Z: 66 40.248 1.983 0.842 0.627 0.969 0.708 CB 1.250 66 residues pruned to eliminate duplicates Z: 31 26.296 1.972 0.624 0.670 0.900 0.700 CB 1.424 31 residues pruned to eliminate duplicates Z: 43 42.570 2.037 0.925 0.705 0.976 0.714 CB 1.424 43 residues pruned to eliminate duplicates Z: 67 40.894 1.970 0.889 0.615 0.955 0.697 CB 1.270 67 residues pruned to eliminate duplicates Z: 69 38.778 1.969 0.758 0.613 0.971 0.647 CB 1.257 69 residues pruned to eliminate duplicates Z: 43 41.420 2.041 0.935 0.688 0.929 0.738 CB 1.468 43 residues pruned to eliminate duplicates Z: 68 34.544 1.904 0.728 0.613 0.910 0.657 CB 1.265 68 residues pruned to eliminate duplicates Z: 42 42.181 2.060 0.933 0.709 0.951 0.756 CB 1.439 42 residues pruned to eliminate duplicates Z: 44 39.507 1.990 0.913 0.683 0.953 0.698 CB 1.403 44 residues pruned to eliminate duplicates Z: 99 47.031 2.006 0.746 0.556 0.929 0.541 CB 1.383 99 residues pruned to eliminate duplicates Z: 47 36.813 1.988 0.878 0.647 0.913 0.674 CB 1.388 47 residues pruned to eliminate duplicates Z: 30 31.004 2.027 0.808 0.705 0.966 0.655 CB 1.350 30 residues pruned to eliminate duplicates Z: 53 37.434 1.921 0.912 0.642 0.923 0.769 CB 1.341 53 residues pruned to eliminate duplicates Z: 68 37.309 1.963 0.792 0.606 0.940 0.731 CB 1.246 68 residues pruned to eliminate duplicates Z: 26 28.944 2.018 0.788 0.743 0.920 0.720 CA 1.403 26 residues pruned to eliminate duplicates Z: 63 36.230 1.988 0.804 0.616 0.935 0.581 CB 1.229 63 residues pruned to eliminate duplicates Z: 44 35.769 1.997 0.878 0.670 0.953 0.721 CB 1.303 44 residues pruned to eliminate duplicates Z: 30 30.148 2.018 0.712 0.709 0.966 0.655 CB 1.387 30 residues pruned to eliminate duplicates Z: 46 31.778 2.033 0.783 0.635 0.844 0.622 CB 1.364 46 residues pruned to eliminate duplicates Z: 87 45.440 2.051 0.772 0.565 0.907 0.674 CB 1.397 87 residues pruned to eliminate duplicates Z: 22 14.388 1.942 0.605 0.324 0.857 0.476 CA 1.426 22 residues pruned to eliminate duplicates Z: 20 22.310 2.053 0.858 0.475 0.895 0.579 CB 1.539 20 residues pruned to eliminate duplicates Z: 19 20.913 2.045 0.862 0.449 0.944 0.500 CB 1.445 19 residues pruned to eliminate duplicates Z: 20 19.536 2.012 0.766 0.461 0.895 0.579 CB 1.466 20 residues pruned to eliminate duplicates Z: 55 31.231 2.048 0.686 0.461 0.944 0.630 CB 1.356 55 residues pruned to eliminate duplicates Z: 19 20.845 2.055 0.873 0.441 0.944 0.667 CB 1.437 19 residues pruned to eliminate duplicates Z: 19 24.656 2.075 0.950 0.500 0.944 0.722 CB 1.520 19 residues pruned to eliminate duplicates Z: 19 22.399 2.049 0.889 0.445 0.944 0.667 CB 1.528 19 residues pruned to eliminate duplicates Z: 52 22.869 1.991 0.560 0.385 0.882 0.490 CB 1.320 52 residues pruned to eliminate duplicates Z: 19 21.214 2.022 0.960 0.507 0.889 0.556 CB 1.410 19 residues pruned to eliminate duplicates Z: 27 18.262 1.933 0.537 0.471 0.923 0.500 CB 1.345 27 residues pruned to eliminate duplicates Z: 54 34.523 1.963 0.789 0.546 0.906 0.585 CB 1.426 54 residues pruned to eliminate duplicates Z: 53 39.032 2.001 0.873 0.562 0.923 0.577 CB 1.474 53 residues pruned to eliminate duplicates Z: 52 32.278 2.083 0.705 0.458 0.922 0.647 CB 1.441 52 residues pruned to eliminate duplicates Z: 22 22.952 1.953 0.928 0.459 0.905 0.476 CB 1.533 22 residues pruned to eliminate duplicates Z: 18 25.368 2.116 0.905 0.470 1.000 0.706 CB 1.574 18 residues pruned to eliminate duplicates Z: 92 46.740 2.034 0.776 0.551 0.923 0.626 CB 1.398 92 residues pruned to eliminate duplicates Z: 33 24.648 2.053 0.622 0.467 0.938 0.594 CB 1.444 33 residues pruned to eliminate duplicates Z: 48 26.940 2.048 0.688 0.474 0.872 0.660 CB 1.337 48 residues pruned to eliminate duplicates Z: 50 27.108 1.979 0.680 0.464 0.918 0.633 CB 1.316 50 residues pruned to eliminate duplicates Z: 36 22.618 2.038 0.634 0.485 0.943 0.571 CB 1.237 42 residues pruned to eliminate duplicates Z: 6 3.301 1.682 0.706 0.478 0.800 0.600 CB 0.657 6 residues pruned to eliminate duplicates Z: 44 19.303 1.910 0.507 0.482 0.860 0.558 CB 1.210 44 residues pruned to eliminate duplicates Z: 41 22.128 2.017 0.638 0.452 0.900 0.550 CB 1.236 41 residues pruned to eliminate duplicates Z: 49 26.569 1.999 0.680 0.453 0.917 0.521 CB 1.307 49 residues pruned to eliminate duplicates Z: 51 22.452 1.925 0.564 0.468 0.880 0.540 CB 1.238 51 residues pruned to eliminate duplicates Z: 54 33.081 2.079 0.705 0.457 0.981 0.642 CB 1.366 54 residues pruned to eliminate duplicates Z: 38 18.702 2.028 0.414 0.426 0.919 0.622 CB 1.261 38 residues pruned to eliminate duplicates Z: 52 29.963 2.048 0.642 0.478 0.941 0.569 CB 1.355 52 residues pruned to eliminate duplicates Z: 53 30.930 2.068 0.740 0.456 0.942 0.596 CB 1.323 53 residues pruned to eliminate duplicates Z: 52 33.213 2.082 0.791 0.474 0.961 0.608 CB 1.333 52 residues pruned to eliminate duplicates Z: 82 36.125 1.966 0.814 0.486 0.901 0.580 CB 1.267 82 residues pruned to eliminate duplicates Z: 19 15.513 1.995 0.593 0.527 0.944 0.611 CB 1.186 19 residues pruned to eliminate duplicates Z: 23 18.987 1.981 0.538 0.504 0.909 0.500 CB 1.455 23 residues pruned to eliminate duplicates Z: 48 30.355 2.063 0.741 0.501 0.915 0.617 CB 1.346 48 residues pruned to eliminate duplicates Z: 27 18.257 1.888 0.656 0.436 0.923 0.423 CB 1.325 27 residues pruned to eliminate duplicates Z: 23 14.379 1.973 0.604 0.378 0.864 0.364 CB 1.277 23 residues pruned to eliminate duplicates Z: 25 18.712 1.950 0.679 0.454 0.917 0.542 CB 1.334 25 residues pruned to eliminate duplicates Z: 24 14.302 1.914 0.554 0.370 0.913 0.391 CB 1.262 24 residues pruned to eliminate duplicates Z: 23 13.839 1.918 0.465 0.419 0.864 0.455 CB 1.323 23 residues pruned to eliminate duplicates Z: 36 23.721 2.073 0.626 0.524 0.943 0.743 CB 1.232 36 residues pruned to eliminate duplicates Z: 23 16.886 2.001 0.498 0.442 0.955 0.545 CB 1.336 23 residues pruned to eliminate duplicates Z: 38 18.411 1.944 0.458 0.410 0.892 0.514 CB 1.316 38 residues pruned to eliminate duplicates Z: 27 12.077 1.927 0.605 0.330 0.846 0.462 CB 1.090 27 residues pruned to eliminate duplicates Z: 36 21.326 2.052 0.542 0.450 0.943 0.629 CB 1.271 36 residues pruned to eliminate duplicates Z: 35 23.431 2.041 0.624 0.495 0.941 0.647 CB 1.295 35 residues pruned to eliminate duplicates Z: 38 22.498 2.044 0.597 0.499 0.919 0.676 CB 1.233 38 residues pruned to eliminate duplicates Z: 9 13.783 2.031 0.915 0.341 0.875 0.625 N 1.702 Z: 6 7.580 1.790 0.520 0.488 1.000 0.600 O 1.261 6 residues pruned to eliminate duplicates Z: 14 9.461 1.883 0.652 0.239 0.846 0.154 CB 1.350 14 residues pruned to eliminate duplicates Z: 14 10.971 1.932 0.649 0.224 0.846 0.308 CB 1.559 23 residues pruned to eliminate duplicates Z: 53 30.866 2.090 0.642 0.463 0.942 0.596 CB 1.374 53 residues pruned to eliminate duplicates Z: 10 15.716 2.111 0.672 0.364 1.000 0.556 CA 1.719 10 residues pruned to eliminate duplicates 130 residues left after pruning, divided into chains as follows: A: 126 B: 4 CC for partial structure against native data = 46.47 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 4 used as input for final density modification = 0.300, Contrast = 0.524, Connect. = 0.769 for dens.mod. cycle 1 = 0.300, Contrast = 0.609, Connect. = 0.794 for dens.mod. cycle 2 = 0.300, Contrast = 0.731, Connect. = 0.812 for dens.mod. cycle 3 = 0.300, Contrast = 0.751, Connect. = 0.814 for dens.mod. cycle 4 = 0.300, Contrast = 0.766, Connect. = 0.814 for dens.mod. cycle 5 = 0.300, Contrast = 0.773, Connect. = 0.815 for dens.mod. cycle 6 = 0.300, Contrast = 0.779, Connect. = 0.816 for dens.mod. cycle 7 = 0.300, Contrast = 0.781, Connect. = 0.817 for dens.mod. cycle 8 TimeTaking 53.4