null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 23:11:38 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: ./2hh6-2.0-parrot-noncs/2hh6-2.0-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2hh6-2.0-parrot-noncs/2hh6-2.0-parrot-noncs.ins Phases from ./2hh6-2.0-parrot-noncs/2hh6-2.0-parrot-noncs.phi Native data from ./2hh6-2.0-parrot-noncs/2hh6-2.0-parrot-noncs.hkl Listing output to ./2hh6-2.0-parrot-noncs/2hh6-2.0-parrot-noncs.lst Phases output to ./2hh6-2.0-parrot-noncs/2hh6-2.0-parrot-noncs.phs Poly-Ala trace output to ./2hh6-2.0-parrot-noncs/2hh6-2.0-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: P 65 2 2 Allowed origin shift code: 10 19565 Reflections read from file ./2hh6-2.0-parrot-noncs/2hh6-2.0-parrot-noncs.phi 19565 Reflections read from file ./2hh6-2.0-parrot-noncs/2hh6-2.0-parrot-noncs.hkl 19565 Unique data, highest resolution = 2.040 Angstroms Anisotropic scaling: intensities multiplied by -0.000025h^2 -0.000025k^2 +0.000040l^2 +0.000000kl +0.000000hl -0.000025hk 17 Reflections with d > 2.240 and 0 in range 2.240 > d > 2.040 added Density sharpening factor set to 0.69 Fourier grid = 256 x 256 x 15 0.000 <= z <= 0.083 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.663 = 0.268, Contrast = 0.158, Connect. = 0.602 for dens.mod. cycle 1 = 0.279, Contrast = 0.436, Connect. = 0.670 for dens.mod. cycle 2 = 0.294, Contrast = 0.722, Connect. = 0.747 for dens.mod. cycle 3 = 0.300, Contrast = 0.892, Connect. = 0.779 for dens.mod. cycle 4 = 0.300, Contrast = 0.988, Connect. = 0.795 for dens.mod. cycle 5 = 0.300, Contrast = 1.055, Connect. = 0.807 for dens.mod. cycle 6 = 0.300, Contrast = 1.089, Connect. = 0.813 for dens.mod. cycle 7 = 0.300, Contrast = 1.108, Connect. = 0.817 for dens.mod. cycle 8 = 0.300, Contrast = 1.114, Connect. = 0.820 for dens.mod. cycle 9 = 0.300, Contrast = 1.119, Connect. = 0.822 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1224 peaks > 0.5 sigma used to seed fragment search Space for about 329 unique residues taking solvent into account 170 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 22 39.046 2.173 0.694 0.939 1.000 0.952 CB 1.609 B: 27 58.456 2.202 1.450 0.951 0.962 0.615 CB 1.523 C: 23 44.773 2.140 1.316 0.918 0.909 0.818 CB 1.494 22 residues pruned to eliminate duplicates D: 22 46.670 2.194 1.238 0.943 1.000 0.857 CB 1.438 23 residues pruned to eliminate duplicates E: 22 37.803 2.148 1.121 0.931 0.952 0.619 CB 1.329 22 residues pruned to eliminate duplicates F: 17 29.752 2.138 0.798 0.907 0.875 0.750 CA 1.571 G: 37 31.206 2.088 0.837 0.659 0.889 0.611 CB 1.317 13 residues pruned to eliminate duplicates H: 21 50.447 2.223 1.328 0.945 1.000 0.950 CB 1.508 22 residues pruned to eliminate duplicates I: 23 44.604 2.187 1.058 0.937 1.000 0.955 CB 1.471 22 residues pruned to eliminate duplicates J: 28 34.701 2.150 0.561 0.899 0.926 0.815 CA 1.536 28 residues pruned to eliminate duplicates K: 18 33.202 2.136 0.921 0.816 0.882 0.824 CA 1.690 17 residues pruned to eliminate duplicates L: 25 42.358 2.016 1.287 0.926 1.000 0.708 CB 1.315 24 residues pruned to eliminate duplicates M: 12 17.021 1.893 0.298 0.891 1.000 1.000 CB 1.502 14 residues pruned to eliminate duplicates N: 16 39.522 2.161 0.997 0.909 0.933 0.800 CA 1.798 17 residues pruned to eliminate duplicates O: 28 57.993 2.132 1.343 0.936 1.000 0.519 CB 1.556 27 residues pruned to eliminate duplicates P: 8 15.578 1.896 0.546 0.802 1.000 0.714 CB 1.542 8 residues pruned to eliminate duplicates Q: 22 50.321 2.220 1.181 0.935 1.000 0.857 CB 1.581 24 residues pruned to eliminate duplicates R: 27 48.072 2.183 1.055 0.937 0.962 0.808 CA 1.521 27 residues pruned to eliminate duplicates S: 23 19.042 1.950 0.864 0.468 0.909 0.409 CB 1.270 15 residues pruned to eliminate duplicates T: 17 33.219 2.144 0.820 0.928 0.875 0.750 CA 1.703 17 residues pruned to eliminate duplicates U: 27 52.856 2.196 1.162 0.946 0.923 0.615 CB 1.635 27 residues pruned to eliminate duplicates V: 36 31.890 1.941 0.737 0.661 0.943 0.686 CB 1.461 21 residues pruned to eliminate duplicates W: 8 17.582 1.862 0.754 0.855 1.000 0.714 O 1.502 8 residues pruned to eliminate duplicates X: 8 13.403 1.854 0.487 0.805 1.000 0.714 CB 1.408 8 residues pruned to eliminate duplicates Y: 17 32.940 2.139 0.940 0.929 0.875 0.812 CA 1.587 17 residues pruned to eliminate duplicates Z: 10 7.694 1.887 -0.096 0.841 0.889 0.667 CB 1.261 10 residues pruned to eliminate duplicates Z: 17 41.667 2.177 1.167 0.901 0.875 0.750 CA 1.802 16 residues pruned to eliminate duplicates Z: 8 17.928 1.943 0.676 0.765 1.000 0.571 O 1.646 8 residues pruned to eliminate duplicates Z: 27 51.110 2.199 1.095 0.947 0.962 0.538 CA 1.564 27 residues pruned to eliminate duplicates Z: 26 58.215 2.220 1.373 0.962 0.960 0.600 CB 1.575 27 residues pruned to eliminate duplicates Z: 18 35.992 2.066 1.185 0.877 0.824 0.529 CA 1.705 18 residues pruned to eliminate duplicates Z: 30 54.402 2.058 1.243 0.920 0.966 0.517 CA 1.597 27 residues pruned to eliminate duplicates Z: 17 39.815 2.181 0.968 0.865 0.938 0.875 CA 1.812 18 residues pruned to eliminate duplicates Z: 16 37.534 2.193 0.811 0.940 0.933 0.867 CA 1.816 16 residues pruned to eliminate duplicates Z: 13 29.397 1.897 1.109 0.907 0.917 0.917 O 1.645 19 residues pruned to eliminate duplicates Z: 30 43.872 2.077 0.945 0.915 0.966 0.759 CA 1.475 30 residues pruned to eliminate duplicates Z: 14 35.212 2.226 1.147 0.905 0.923 0.462 CA 1.575 14 residues pruned to eliminate duplicates Z: 22 46.040 2.165 1.069 0.943 1.000 0.905 CB 1.555 22 residues pruned to eliminate duplicates Z: 12 26.930 1.999 1.102 0.892 1.000 0.818 CB 1.388 10 residues pruned to eliminate duplicates Z: 27 53.961 2.186 1.204 0.944 0.962 0.462 CB 1.582 27 residues pruned to eliminate duplicates Z: 26 55.916 2.182 1.216 0.947 1.000 0.640 CA 1.598 26 residues pruned to eliminate duplicates Z: 28 41.821 2.092 0.885 0.911 0.963 0.704 CB 1.502 28 residues pruned to eliminate duplicates Z: 29 31.259 1.994 0.571 0.914 1.000 0.857 CA 1.334 29 residues pruned to eliminate duplicates Z: 29 38.877 2.077 1.154 0.785 0.929 0.643 CB 1.377 29 residues pruned to eliminate duplicates Z: 15 13.795 1.874 0.510 0.680 0.857 0.571 CB 1.289 15 residues pruned to eliminate duplicates Z: 8 16.503 1.872 0.700 0.812 1.000 0.714 N 1.494 8 residues pruned to eliminate duplicates Z: 22 32.082 2.089 0.719 0.895 0.952 0.810 CA 1.468 22 residues pruned to eliminate duplicates Z: 65 48.961 2.009 0.903 0.664 0.969 0.672 CB 1.419 65 residues pruned to eliminate duplicates Z: 28 36.747 2.083 0.689 0.936 0.963 0.778 CA 1.454 28 residues pruned to eliminate duplicates Z: 28 52.813 2.144 1.131 0.955 1.000 0.852 CB 1.529 28 residues pruned to eliminate duplicates Z: 16 22.660 1.686 0.860 0.843 1.000 0.733 CA 1.388 16 residues pruned to eliminate duplicates Z: 18 24.670 1.807 0.656 0.843 1.000 0.706 CA 1.489 18 residues pruned to eliminate duplicates Z: 27 54.171 2.169 1.268 0.949 0.962 0.500 CB 1.550 27 residues pruned to eliminate duplicates Z: 22 39.605 2.124 1.221 0.923 0.952 0.762 CB 1.351 22 residues pruned to eliminate duplicates Z: 16 45.495 2.194 1.200 0.932 0.933 0.667 CB 1.822 16 residues pruned to eliminate duplicates Z: 15 31.279 2.141 1.312 0.922 0.929 0.571 CB 1.279 15 residues pruned to eliminate duplicates Z: 18 45.933 2.104 1.406 0.876 0.941 0.471 CB 1.699 17 residues pruned to eliminate duplicates Z: 12 21.155 2.011 0.797 0.779 1.000 0.636 CB 1.379 12 residues pruned to eliminate duplicates Z: 8 15.232 1.887 0.672 0.790 1.000 0.429 CB 1.414 8 residues pruned to eliminate duplicates Z: 22 42.367 2.199 0.988 0.930 1.000 0.952 CB 1.479 22 residues pruned to eliminate duplicates Z: 27 45.362 2.179 0.850 0.932 0.962 0.731 CA 1.602 27 residues pruned to eliminate duplicates Z: 16 25.613 1.843 0.958 0.814 0.933 0.733 CB 1.495 16 residues pruned to eliminate duplicates Z: 39 47.421 2.133 0.992 0.791 0.868 0.474 CB 1.614 40 residues pruned to eliminate duplicates Z: 9 14.502 1.628 0.783 0.834 1.000 0.625 CA 1.324 9 residues pruned to eliminate duplicates Z: 30 46.330 2.112 1.122 0.915 0.897 0.690 CA 1.514 30 residues pruned to eliminate duplicates Z: 16 30.562 1.822 1.211 0.898 0.933 0.667 CA 1.501 16 residues pruned to eliminate duplicates Z: 13 21.149 1.966 0.820 0.799 1.000 0.583 CB 1.314 13 residues pruned to eliminate duplicates Z: 17 29.205 1.829 1.058 0.809 0.938 0.688 N 1.581 17 residues pruned to eliminate duplicates Z: 23 41.809 2.124 0.888 0.918 0.955 0.864 CB 1.642 24 residues pruned to eliminate duplicates Z: 22 47.383 2.176 1.446 0.940 1.000 0.667 CB 1.349 22 residues pruned to eliminate duplicates Z: 27 58.473 2.205 1.233 0.961 1.000 0.808 CA 1.594 27 residues pruned to eliminate duplicates Z: 27 38.356 2.183 0.707 0.936 0.962 0.885 CA 1.462 27 residues pruned to eliminate duplicates Z: 14 16.605 1.909 0.839 0.797 0.923 0.923 CB 1.096 14 residues pruned to eliminate duplicates Z: 29 34.430 2.066 1.080 0.673 0.964 0.607 CB 1.339 29 residues pruned to eliminate duplicates Z: 14 25.581 1.905 1.120 0.900 0.846 0.462 CB 1.483 14 residues pruned to eliminate duplicates Z: 14 33.785 1.919 1.354 0.919 0.923 0.462 CB 1.584 14 residues pruned to eliminate duplicates Z: 23 39.152 2.088 0.830 0.920 1.000 0.909 CA 1.538 23 residues pruned to eliminate duplicates Z: 18 24.821 1.692 1.235 0.887 0.941 0.647 CB 1.219 18 residues pruned to eliminate duplicates Z: 17 23.046 1.699 1.001 0.773 0.938 0.562 CA 1.421 17 residues pruned to eliminate duplicates Z: 16 26.887 2.149 0.633 0.868 0.933 0.867 CA 1.549 16 residues pruned to eliminate duplicates Z: 7 2.588 1.326 0.985 0.265 0.833 0.667 CB 0.630 Z: 29 14.027 1.984 0.379 0.483 0.857 0.536 CB 1.150 29 residues pruned to eliminate duplicates Z: 10 11.312 1.931 0.240 0.689 0.889 0.667 CB 1.490 10 residues pruned to eliminate duplicates Z: 30 47.441 2.115 1.261 0.872 0.931 0.448 CB 1.442 30 residues pruned to eliminate duplicates Z: 11 23.731 1.964 1.210 0.888 0.900 0.600 CB 1.384 11 residues pruned to eliminate duplicates Z: 17 26.058 1.726 0.868 0.890 1.000 0.688 CB 1.453 17 residues pruned to eliminate duplicates Z: 10 16.449 1.924 0.489 0.890 1.000 0.667 CB 1.377 10 residues pruned to eliminate duplicates Z: 6 2.150 1.245 0.638 0.556 0.800 0.600 CB 0.559 Z: 15 27.213 1.812 1.081 0.867 0.929 0.571 CB 1.520 15 residues pruned to eliminate duplicates Z: 11 13.727 1.898 0.305 0.888 1.000 0.800 CB 1.262 11 residues pruned to eliminate duplicates Z: 12 24.051 1.965 0.924 0.929 0.909 0.818 CB 1.477 12 residues pruned to eliminate duplicates Z: 29 31.700 2.067 0.422 0.931 0.964 0.893 CA 1.477 29 residues pruned to eliminate duplicates Z: 16 32.481 2.097 0.716 0.935 1.000 0.933 CA 1.624 16 residues pruned to eliminate duplicates Z: 10 10.822 1.961 0.062 0.922 1.000 1.000 CB 1.217 10 residues pruned to eliminate duplicates 7 1.181 1.580 0.672 0.163 0.500 0.333 CB 0.551 ? Z: 21 40.635 2.168 0.951 0.926 1.000 1.000 CB 1.506 21 residues pruned to eliminate duplicates Z: 12 21.009 1.857 1.032 0.887 0.909 0.727 CB 1.331 12 residues pruned to eliminate duplicates Z: 40 56.665 2.230 0.935 0.803 0.949 0.846 CB 1.701 40 residues pruned to eliminate duplicates Z: 17 35.673 2.109 1.252 0.896 0.875 0.688 CA 1.537 17 residues pruned to eliminate duplicates Z: 15 31.309 2.107 1.401 0.932 0.929 0.643 CB 1.244 15 residues pruned to eliminate duplicates Z: 7 2.102 1.179 0.493 0.380 0.833 0.333 CB 0.665 Z: 18 27.969 2.011 1.309 0.848 0.882 0.588 CB 1.228 18 residues pruned to eliminate duplicates Z: 26 24.163 1.838 0.973 0.598 0.880 0.720 CB 1.379 26 residues pruned to eliminate duplicates Z: 6 2.490 1.420 0.172 0.810 1.000 0.800 CB 0.511 Z: 23 36.315 2.109 0.734 0.906 1.000 0.773 CB 1.506 23 residues pruned to eliminate duplicates Z: 6 4.258 1.218 0.656 0.614 1.000 0.600 N 0.848 Z: 16 26.097 1.705 1.020 0.874 1.000 0.667 CB 1.424 16 residues pruned to eliminate duplicates Z: 22 48.331 2.204 1.253 0.935 0.952 0.905 CB 1.554 22 residues pruned to eliminate duplicates Z: 30 34.500 2.026 0.546 0.939 1.000 0.966 CA 1.421 30 residues pruned to eliminate duplicates Z: 8 12.257 2.006 1.110 0.608 0.714 0.714 CB 1.383 8 residues pruned to eliminate duplicates Z: 9 2.668 1.586 0.336 0.335 0.625 0.375 CB 0.853 9 residues pruned to eliminate duplicates Z: 19 39.166 2.066 1.182 0.881 1.000 0.833 CA 1.482 19 residues pruned to eliminate duplicates Z: 26 9.578 1.737 0.620 0.365 0.640 0.280 CB 1.230 26 residues pruned to eliminate duplicates Z: 7 3.260 1.518 0.786 0.391 0.500 0.500 N 1.102 7 residues pruned to eliminate duplicates Z: 17 13.770 1.970 0.479 0.609 0.938 0.500 CB 1.136 17 residues pruned to eliminate duplicates Z: 9 10.376 1.575 0.698 0.797 1.000 0.750 CA 1.058 8 residues pruned to eliminate duplicates Z: 18 30.033 2.004 1.102 0.871 0.882 0.765 CB 1.430 18 residues pruned to eliminate duplicates 8 1.747 1.712 0.410 0.513 0.857 0.429 CB 0.315 ? 109 residues left after pruning, divided into chains as follows: A: 47 B: 62 CC for partial structure against native data = 41.09 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.867, Connect. = 0.794 for dens.mod. cycle 1 = 0.300, Contrast = 1.015, Connect. = 0.824 for dens.mod. cycle 2 = 0.300, Contrast = 1.226, Connect. = 0.844 for dens.mod. cycle 3 = 0.300, Contrast = 1.257, Connect. = 0.847 for dens.mod. cycle 4 = 0.300, Contrast = 1.283, Connect. = 0.849 for dens.mod. cycle 5 = 0.300, Contrast = 1.289, Connect. = 0.849 for dens.mod. cycle 6 = 0.300, Contrast = 1.296, Connect. = 0.850 for dens.mod. cycle 7 = 0.300, Contrast = 1.295, Connect. = 0.851 for dens.mod. cycle 8 = 0.300, Contrast = 1.297, Connect. = 0.851 for dens.mod. cycle 9 = 0.300, Contrast = 1.293, Connect. = 0.851 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1024 peaks > 0.5 sigma used to seed fragment search Space for about 329 unique residues taking solvent into account 139 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 23 74.689 2.580 1.475 0.954 1.000 0.818 CB 1.715 B: 23 64.165 2.554 1.320 0.936 0.955 0.636 CB 1.685 23 residues pruned to eliminate duplicates C: 23 69.085 2.570 1.342 0.930 1.000 0.682 CB 1.711 23 residues pruned to eliminate duplicates D: 18 60.974 2.465 1.243 0.895 0.941 0.765 CA 2.037 E: 24 43.744 2.205 0.957 0.769 0.913 0.652 CA 1.824 23 residues pruned to eliminate duplicates F: 24 60.400 2.443 1.170 0.920 1.000 0.870 CB 1.673 24 residues pruned to eliminate duplicates G: 22 71.854 2.611 1.371 0.933 1.000 0.714 CB 1.768 22 residues pruned to eliminate duplicates H: 20 45.089 2.297 1.078 0.881 0.947 0.737 CA 1.657 20 residues pruned to eliminate duplicates I: 23 59.698 2.567 0.926 0.936 1.000 0.955 CA 1.793 23 residues pruned to eliminate duplicates J: 20 49.083 2.313 1.291 0.866 0.842 0.474 CA 1.847 20 residues pruned to eliminate duplicates K: 23 71.645 2.566 1.460 0.927 0.955 0.818 CB 1.776 23 residues pruned to eliminate duplicates L: 8 23.994 2.024 1.075 0.799 1.000 0.714 CA 1.662 M: 18 62.065 2.492 1.355 0.885 0.941 0.471 CA 1.968 18 residues pruned to eliminate duplicates N: 18 64.191 2.523 1.380 0.885 0.941 0.941 CA 1.989 18 residues pruned to eliminate duplicates O: 18 45.506 2.441 0.920 0.885 0.941 0.882 CA 1.807 18 residues pruned to eliminate duplicates P: 31 60.879 2.369 1.033 0.903 0.967 0.633 CB 1.701 Q: 19 52.541 2.367 1.309 0.891 0.944 0.722 CA 1.724 19 residues pruned to eliminate duplicates R: 29 67.563 2.432 1.216 0.932 0.964 0.679 CB 1.716 29 residues pruned to eliminate duplicates S: 17 64.225 2.562 1.378 0.944 0.938 0.688 CB 1.947 17 residues pruned to eliminate duplicates T: 13 30.868 2.292 0.685 0.753 1.000 0.750 CA 1.841 U: 29 69.572 2.465 1.056 0.912 0.964 0.679 CB 1.907 29 residues pruned to eliminate duplicates V: 29 80.497 2.487 1.351 0.935 1.000 0.571 CB 1.812 31 residues pruned to eliminate duplicates W: 28 80.013 2.549 1.445 0.958 0.963 0.481 CB 1.760 28 residues pruned to eliminate duplicates X: 7 22.582 2.344 0.726 0.835 1.000 0.833 CA 1.706 8 residues pruned to eliminate duplicates Y: 31 70.770 2.376 1.273 0.930 0.967 0.633 CB 1.731 31 residues pruned to eliminate duplicates Z: 23 66.810 2.619 1.066 0.946 1.000 0.818 CB 1.820 23 residues pruned to eliminate duplicates Z: 30 79.777 2.448 1.340 0.933 1.000 0.621 CB 1.805 30 residues pruned to eliminate duplicates Z: 29 68.084 2.474 0.945 0.928 1.000 0.821 CA 1.872 29 residues pruned to eliminate duplicates Z: 31 71.278 2.395 1.426 0.877 0.933 0.467 CB 1.743 31 residues pruned to eliminate duplicates Z: 18 54.123 2.451 1.162 0.877 0.941 0.882 CA 1.911 18 residues pruned to eliminate duplicates Z: 19 56.315 2.335 1.361 0.866 0.944 0.778 CA 1.866 19 residues pruned to eliminate duplicates Z: 29 77.530 2.504 1.290 0.932 0.964 0.607 CB 1.851 29 residues pruned to eliminate duplicates Z: 30 65.438 2.454 1.158 0.901 0.931 0.655 CB 1.760 30 residues pruned to eliminate duplicates Z: 15 29.892 2.257 0.929 0.727 0.929 0.571 CB 1.611 14 residues pruned to eliminate duplicates Z: 31 61.098 2.333 1.029 0.910 0.933 0.600 CB 1.790 31 residues pruned to eliminate duplicates Z: 47 76.294 2.546 1.217 0.710 0.978 0.717 CB 1.683 45 residues pruned to eliminate duplicates Z: 14 31.211 2.291 0.885 0.709 0.923 0.462 CB 1.796 14 residues pruned to eliminate duplicates Z: 22 73.790 2.615 1.479 0.923 1.000 0.762 CB 1.745 22 residues pruned to eliminate duplicates Z: 30 55.597 2.436 0.797 0.861 1.000 0.759 CB 1.733 30 residues pruned to eliminate duplicates Z: 7 22.551 2.365 0.546 0.840 1.000 0.833 CA 1.880 7 residues pruned to eliminate duplicates Z: 30 73.439 2.383 1.407 0.926 0.966 0.448 CB 1.726 30 residues pruned to eliminate duplicates Z: 29 64.242 2.480 0.906 0.937 0.964 0.750 CA 1.854 29 residues pruned to eliminate duplicates Z: 33 68.904 2.402 1.293 0.825 0.938 0.562 CB 1.781 33 residues pruned to eliminate duplicates Z: 29 76.195 2.504 1.192 0.933 0.964 0.643 CB 1.899 29 residues pruned to eliminate duplicates Z: 29 58.092 2.445 0.775 0.951 1.000 0.893 CA 1.744 28 residues pruned to eliminate duplicates Z: 15 33.077 2.246 0.691 0.922 0.929 0.929 CA 1.762 Z: 30 62.499 2.411 0.841 0.931 1.000 0.793 CB 1.828 30 residues pruned to eliminate duplicates Z: 15 44.670 2.315 1.067 0.944 1.000 0.929 CA 1.728 15 residues pruned to eliminate duplicates Z: 15 42.884 2.280 1.185 0.925 0.929 0.929 CB 1.739 15 residues pruned to eliminate duplicates Z: 30 69.745 2.444 1.238 0.909 0.966 0.655 CB 1.741 30 residues pruned to eliminate duplicates Z: 23 63.747 2.513 1.127 0.948 1.000 0.955 CA 1.756 23 residues pruned to eliminate duplicates Z: 23 63.212 2.597 1.033 0.923 1.000 0.864 CB 1.794 23 residues pruned to eliminate duplicates Z: 17 40.942 2.140 1.017 0.918 1.000 0.938 CB 1.673 16 residues pruned to eliminate duplicates Z: 14 34.364 2.409 1.036 0.671 1.000 0.615 CB 1.659 14 residues pruned to eliminate duplicates Z: 29 59.122 2.496 0.873 0.927 0.893 0.821 CA 1.875 29 residues pruned to eliminate duplicates Z: 29 69.976 2.528 1.328 0.924 0.964 0.714 CB 1.636 29 residues pruned to eliminate duplicates Z: 15 19.284 2.216 0.302 0.672 0.929 0.643 CB 1.642 15 residues pruned to eliminate duplicates Z: 30 63.881 2.449 0.943 0.917 0.966 0.897 CA 1.822 30 residues pruned to eliminate duplicates Z: 19 50.141 2.324 1.258 0.866 0.889 0.611 CA 1.854 19 residues pruned to eliminate duplicates Z: 15 44.301 2.272 1.260 0.910 0.929 0.857 CB 1.761 17 residues pruned to eliminate duplicates Z: 29 75.585 2.486 1.118 0.930 1.000 0.714 CB 1.897 29 residues pruned to eliminate duplicates Z: 16 37.603 2.198 0.969 0.886 0.933 0.800 CA 1.734 16 residues pruned to eliminate duplicates Z: 14 27.631 2.192 0.694 0.814 1.000 0.538 CB 1.571 14 residues pruned to eliminate duplicates Z: 24 66.192 2.452 1.459 0.934 0.913 0.565 CB 1.749 24 residues pruned to eliminate duplicates Z: 15 37.132 2.218 1.268 0.910 0.857 0.643 CB 1.632 15 residues pruned to eliminate duplicates Z: 30 76.738 2.432 1.403 0.938 1.000 0.483 CB 1.696 30 residues pruned to eliminate duplicates Z: 30 46.801 2.478 0.532 0.905 0.897 0.862 CB 1.817 30 residues pruned to eliminate duplicates Z: 15 52.949 2.266 1.461 0.941 1.000 0.857 CB 1.761 14 residues pruned to eliminate duplicates Z: 23 74.102 2.547 1.384 0.926 1.000 0.818 CB 1.825 23 residues pruned to eliminate duplicates Z: 23 51.356 2.484 0.832 0.902 0.955 0.909 CA 1.798 23 residues pruned to eliminate duplicates Z: 14 22.803 1.853 0.722 0.785 0.923 0.462 C 1.671 14 residues pruned to eliminate duplicates Z: 15 41.834 2.195 1.096 0.881 1.000 0.786 CA 1.759 15 residues pruned to eliminate duplicates Z: 15 62.059 2.302 1.613 0.924 1.000 0.714 CA 1.937 15 residues pruned to eliminate duplicates Z: 27 60.207 2.560 0.810 0.954 0.962 0.885 CA 1.822 27 residues pruned to eliminate duplicates Z: 8 15.849 1.938 0.902 0.800 0.857 0.571 CA 1.459 8 residues pruned to eliminate duplicates Z: 30 55.746 2.392 0.832 0.918 0.966 0.828 CA 1.725 30 residues pruned to eliminate duplicates Z: 33 59.686 2.411 1.217 0.825 0.875 0.375 CB 1.704 33 residues pruned to eliminate duplicates Z: 16 49.004 2.177 1.441 0.908 0.933 0.533 CA 1.812 16 residues pruned to eliminate duplicates Z: 29 46.695 2.430 0.529 0.933 0.964 0.893 CA 1.720 29 residues pruned to eliminate duplicates Z: 14 23.195 2.195 0.863 0.785 0.846 0.538 CB 1.447 14 residues pruned to eliminate duplicates Z: 32 49.960 2.330 0.898 0.719 0.903 0.774 CB 1.843 32 residues pruned to eliminate duplicates Z: 15 32.961 2.377 0.996 0.632 1.000 0.571 CB 1.640 15 residues pruned to eliminate duplicates Z: 45 91.936 2.572 1.262 0.865 0.909 0.591 CB 1.921 48 residues pruned to eliminate duplicates Z: 79 110.249 2.532 1.433 0.763 0.910 0.538 CB 1.762 76 residues pruned to eliminate duplicates Z: 30 60.781 2.363 0.914 0.930 1.000 0.759 CA 1.745 30 residues pruned to eliminate duplicates Z: 8 12.209 1.929 0.586 0.818 0.857 0.286 CB 1.335 8 residues pruned to eliminate duplicates Z: 29 61.540 2.503 0.834 0.928 0.964 0.786 CA 1.841 29 residues pruned to eliminate duplicates Z: 45 99.304 2.544 1.444 0.840 0.955 0.545 CB 1.883 45 residues pruned to eliminate duplicates Z: 17 56.854 2.484 1.270 0.841 0.938 0.625 CA 2.006 17 residues pruned to eliminate duplicates Z: 19 51.405 2.373 1.228 0.812 0.944 0.778 CA 1.850 19 residues pruned to eliminate duplicates Z: 17 41.384 2.281 0.788 0.913 1.000 0.875 CB 1.796 17 residues pruned to eliminate duplicates Z: 16 63.108 2.499 1.318 0.915 1.000 0.867 CA 1.989 16 residues pruned to eliminate duplicates Z: 14 23.242 2.140 0.791 0.709 0.923 0.538 CB 1.508 14 residues pruned to eliminate duplicates Z: 41 52.114 2.466 1.178 0.591 0.925 0.500 CB 1.520 41 residues pruned to eliminate duplicates Z: 41 89.008 2.593 1.069 0.844 0.975 0.825 CA 2.003 41 residues pruned to eliminate duplicates Z: 13 38.675 2.299 1.408 0.708 1.000 0.500 CB 1.669 13 residues pruned to eliminate duplicates Z: 17 51.459 2.430 1.270 0.853 0.875 0.500 CA 1.970 17 residues pruned to eliminate duplicates Z: 14 46.613 2.221 1.530 0.915 0.923 0.692 CB 1.761 14 residues pruned to eliminate duplicates Z: 30 50.643 2.442 0.640 0.900 0.966 0.931 CA 1.737 30 residues pruned to eliminate duplicates Z: 98 108.160 2.458 1.224 0.695 0.938 0.701 CB 1.792 98 residues pruned to eliminate duplicates Z: 24 69.262 2.526 1.370 0.890 0.957 0.783 CB 1.814 24 residues pruned to eliminate duplicates Z: 35 51.960 2.251 0.978 0.653 0.941 0.765 CB 1.843 17 residues pruned to eliminate duplicates Z: 40 56.120 2.480 1.231 0.655 0.872 0.487 CB 1.613 40 residues pruned to eliminate duplicates Z: 6 8.612 2.097 0.572 0.838 0.800 0.800 CB 1.091 6 residues pruned to eliminate duplicates Z: 7 2.649 1.789 0.345 0.244 0.500 0.500 CA 1.209 Z: 9 5.072 1.573 0.528 0.359 0.875 0.375 CB 0.993 Z: 17 30.194 2.317 0.621 0.750 0.938 0.750 CA 1.715 17 residues pruned to eliminate duplicates Z: 23 69.835 2.542 1.566 0.937 1.000 0.545 CB 1.588 23 residues pruned to eliminate duplicates Z: 15 60.840 2.567 1.514 0.931 0.929 0.500 CB 1.896 15 residues pruned to eliminate duplicates Z: 15 40.312 2.244 1.095 0.905 0.929 0.857 CA 1.755 15 residues pruned to eliminate duplicates Z: 13 10.491 2.141 0.526 0.357 0.833 0.583 CB 1.298 13 residues pruned to eliminate duplicates Z: 36 49.672 2.355 1.139 0.655 0.971 0.686 CB 1.485 36 residues pruned to eliminate duplicates Z: 7 5.295 1.388 0.899 0.593 0.667 0.333 CB 1.125 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 30 47.924 2.324 0.695 0.905 0.931 0.724 CA 1.728 30 residues pruned to eliminate duplicates Z: 48 81.323 2.513 0.939 0.835 0.915 0.766 CB 1.993 48 residues pruned to eliminate duplicates Z: 89 112.282 2.568 1.028 0.778 0.955 0.750 CB 1.884 89 residues pruned to eliminate duplicates Z: 45 89.686 2.570 0.970 0.876 0.977 0.818 CA 1.986 45 residues pruned to eliminate duplicates Z: 46 86.621 2.574 0.927 0.872 0.956 0.778 CA 1.986 46 residues pruned to eliminate duplicates Z: 46 92.321 2.568 1.007 0.873 0.978 0.867 CA 1.989 46 residues pruned to eliminate duplicates Z: 48 90.539 2.526 1.045 0.845 0.979 0.766 CA 1.942 48 residues pruned to eliminate duplicates Z: 79 114.141 2.594 1.171 0.803 0.936 0.821 CB 1.882 79 residues pruned to eliminate duplicates Z: 79 115.708 2.582 1.161 0.804 0.949 0.756 CB 1.897 79 residues pruned to eliminate duplicates Z: 45 88.091 2.601 0.958 0.874 0.955 0.795 CB 1.988 45 residues pruned to eliminate duplicates Z: 47 98.552 2.564 1.181 0.878 0.957 0.717 CB 1.972 47 residues pruned to eliminate duplicates Z: 84 110.714 2.513 1.086 0.801 0.964 0.735 CB 1.849 84 residues pruned to eliminate duplicates Z: 111 123.708 2.527 1.090 0.765 0.936 0.709 CB 1.885 92 residues pruned to eliminate duplicates Z: 29 67.399 2.488 0.896 0.944 1.000 0.821 CB 1.871 29 residues pruned to eliminate duplicates Z: 46 95.273 2.539 1.073 0.885 0.978 0.733 CA 1.991 46 residues pruned to eliminate duplicates Z: 46 97.475 2.577 1.186 0.880 0.978 0.689 CB 1.911 46 residues pruned to eliminate duplicates Z: 48 92.925 2.513 1.194 0.841 0.936 0.702 CB 1.958 48 residues pruned to eliminate duplicates Z: 47 88.717 2.512 1.169 0.855 0.935 0.739 CA 1.895 47 residues pruned to eliminate duplicates Z: 85 115.346 2.597 1.178 0.775 0.952 0.714 CB 1.832 85 residues pruned to eliminate duplicates Z: 111 128.670 2.527 1.135 0.783 0.955 0.745 CB 1.856 111 residues pruned to eliminate duplicates Z: 45 94.992 2.579 1.202 0.874 0.955 0.614 CB 1.922 45 residues pruned to eliminate duplicates Z: 110 125.204 2.506 1.220 0.772 0.936 0.743 CB 1.811 110 residues pruned to eliminate duplicates Z: 111 122.762 2.504 1.189 0.759 0.918 0.636 CB 1.848 111 residues pruned to eliminate duplicates Z: 30 81.155 2.414 1.519 0.946 1.000 0.655 CB 1.714 30 residues pruned to eliminate duplicates Z: 48 90.150 2.505 1.277 0.840 0.936 0.702 CB 1.837 48 residues pruned to eliminate duplicates Z: 46 95.896 2.541 1.357 0.876 0.956 0.511 CB 1.816 46 residues pruned to eliminate duplicates Z: 45 103.896 2.566 1.281 0.896 1.000 0.523 CB 1.916 45 residues pruned to eliminate duplicates Z: 47 90.801 2.530 1.251 0.848 0.935 0.457 CB 1.866 47 residues pruned to eliminate duplicates Z: 107 115.140 2.494 1.236 0.751 0.896 0.575 CB 1.788 107 residues pruned to eliminate duplicates Z: 81 114.118 2.531 1.307 0.787 0.938 0.637 CB 1.810 81 residues pruned to eliminate duplicates Z: 45 99.082 2.580 1.302 0.869 0.955 0.614 CB 1.924 45 residues pruned to eliminate duplicates Z: 94 113.507 2.522 1.122 0.756 0.946 0.677 CB 1.850 94 residues pruned to eliminate duplicates Z: 46 100.741 2.567 1.297 0.881 0.978 0.489 CB 1.887 46 residues pruned to eliminate duplicates Z: 45 102.173 2.608 1.328 0.879 0.955 0.591 CB 1.928 45 residues pruned to eliminate duplicates Z: 48 95.689 2.498 1.315 0.838 0.979 0.511 CB 1.843 48 residues pruned to eliminate duplicates Z: 114 127.213 2.487 1.160 0.758 0.956 0.673 CB 1.852 114 residues pruned to eliminate duplicates Z: 46 108.200 2.578 1.421 0.878 0.978 0.556 CB 1.918 46 residues pruned to eliminate duplicates Z: 85 106.492 2.494 1.234 0.760 0.929 0.571 CB 1.783 85 residues pruned to eliminate duplicates Z: 44 106.113 2.609 1.429 0.895 0.977 0.372 CB 1.874 44 residues pruned to eliminate duplicates Z: 43 110.341 2.624 1.495 0.893 0.976 0.405 CB 1.913 43 residues pruned to eliminate duplicates Z: 44 104.924 2.616 1.474 0.887 0.930 0.535 CB 1.916 44 residues pruned to eliminate duplicates Z: 83 113.800 2.530 1.268 0.781 0.939 0.598 CB 1.821 83 residues pruned to eliminate duplicates Z: 45 107.076 2.554 1.553 0.880 0.955 0.409 CB 1.880 45 residues pruned to eliminate duplicates Z: 45 105.122 2.560 1.402 0.882 0.977 0.477 CB 1.907 45 residues pruned to eliminate duplicates Z: 45 112.148 2.570 1.486 0.924 0.977 0.523 CB 1.902 45 residues pruned to eliminate duplicates Z: 62 81.031 2.455 1.002 0.740 0.951 0.738 CB 1.790 62 residues pruned to eliminate duplicates Z: 38 73.121 2.600 1.202 0.749 0.946 0.784 CB 1.776 38 residues pruned to eliminate duplicates Z: 113 125.589 2.487 1.207 0.754 0.955 0.634 CB 1.805 113 residues pruned to eliminate duplicates Z: 60 83.491 2.453 1.190 0.718 0.915 0.797 CB 1.815 60 residues pruned to eliminate duplicates Z: 81 115.045 2.544 1.270 0.793 0.938 0.575 CB 1.837 81 residues pruned to eliminate duplicates Z: 79 120.506 2.584 1.355 0.808 0.936 0.615 CB 1.831 79 residues pruned to eliminate duplicates Z: 34 71.914 2.561 1.217 0.738 0.970 0.788 CB 1.837 34 residues pruned to eliminate duplicates Z: 78 126.229 2.579 1.395 0.810 0.974 0.545 CB 1.825 78 residues pruned to eliminate duplicates Z: 81 90.923 2.395 1.118 0.704 0.900 0.762 CB 1.850 63 residues pruned to eliminate duplicates Z: 23 66.256 2.558 1.215 0.934 1.000 0.773 CB 1.738 23 residues pruned to eliminate duplicates Z: 51 59.663 2.455 1.025 0.645 0.920 0.680 CB 1.611 51 residues pruned to eliminate duplicates Z: 65 82.591 2.479 1.138 0.706 0.938 0.734 CB 1.722 65 residues pruned to eliminate duplicates Z: 38 74.995 2.616 1.302 0.722 0.973 0.649 CB 1.722 38 residues pruned to eliminate duplicates Z: 32 68.004 2.567 1.248 0.777 0.968 0.613 CB 1.712 32 residues pruned to eliminate duplicates Z: 33 70.000 2.603 1.391 0.763 0.969 0.688 CB 1.625 33 residues pruned to eliminate duplicates Z: 43 54.926 2.463 1.050 0.602 0.905 0.595 CB 1.683 43 residues pruned to eliminate duplicates Z: 85 108.840 2.542 1.270 0.733 0.929 0.524 CB 1.798 85 residues pruned to eliminate duplicates Z: 34 66.484 2.563 1.264 0.738 0.939 0.576 CB 1.714 34 residues pruned to eliminate duplicates Z: 62 87.844 2.516 1.107 0.728 0.951 0.803 CB 1.816 62 residues pruned to eliminate duplicates Z: 43 67.393 2.560 1.082 0.712 0.952 0.595 CB 1.691 43 residues pruned to eliminate duplicates Z: 35 68.758 2.550 1.344 0.726 0.912 0.647 CB 1.765 35 residues pruned to eliminate duplicates Z: 27 45.700 2.496 1.173 0.704 0.846 0.615 CB 1.622 27 residues pruned to eliminate duplicates Z: 61 70.447 2.442 1.100 0.670 0.867 0.650 CB 1.748 61 residues pruned to eliminate duplicates Z: 63 88.369 2.487 1.130 0.738 0.952 0.694 CB 1.799 63 residues pruned to eliminate duplicates Z: 62 81.687 2.469 1.104 0.721 0.934 0.639 CB 1.765 62 residues pruned to eliminate duplicates Z: 34 64.522 2.524 1.317 0.739 0.909 0.606 CB 1.705 34 residues pruned to eliminate duplicates Z: 35 63.231 2.491 1.276 0.733 0.941 0.500 CB 1.648 35 residues pruned to eliminate duplicates Z: 71 84.731 2.388 1.202 0.707 0.886 0.486 CB 1.801 71 residues pruned to eliminate duplicates Z: 57 73.517 2.408 1.136 0.697 0.929 0.661 CB 1.719 57 residues pruned to eliminate duplicates Z: 43 70.998 2.562 1.037 0.743 0.952 0.690 CB 1.773 43 residues pruned to eliminate duplicates Z: 62 83.652 2.496 1.041 0.729 0.967 0.672 CB 1.768 62 residues pruned to eliminate duplicates Z: 44 66.555 2.541 1.129 0.713 0.930 0.512 CB 1.662 44 residues pruned to eliminate duplicates Z: 65 81.428 2.453 1.080 0.700 0.953 0.688 CB 1.745 65 residues pruned to eliminate duplicates Z: 9 18.180 2.363 0.506 0.524 1.000 0.500 CB 1.765 9 residues pruned to eliminate duplicates Z: 32 51.890 2.388 1.085 0.672 0.871 0.677 CB 1.834 32 residues pruned to eliminate duplicates Z: 7 19.470 2.619 0.612 0.572 1.000 0.500 CB 1.756 7 residues pruned to eliminate duplicates Z: 39 47.586 2.285 0.890 0.578 0.921 0.684 CB 1.801 39 residues pruned to eliminate duplicates Z: 46 66.493 2.537 1.091 0.707 0.956 0.600 CB 1.621 46 residues pruned to eliminate duplicates Z: 35 53.423 2.291 1.010 0.650 0.941 0.706 CA 1.839 35 residues pruned to eliminate duplicates Z: 30 44.483 2.320 0.840 0.648 0.897 0.724 CA 1.880 30 residues pruned to eliminate duplicates Z: 34 59.749 2.342 1.153 0.658 0.970 0.697 CB 1.837 34 residues pruned to eliminate duplicates Z: 33 55.898 2.323 1.025 0.689 0.969 0.750 CB 1.824 33 residues pruned to eliminate duplicates Z: 35 53.434 2.331 1.069 0.656 0.941 0.676 CB 1.746 35 residues pruned to eliminate duplicates Z: 35 48.177 2.274 0.947 0.630 0.882 0.765 CA 1.871 35 residues pruned to eliminate duplicates Z: 108 121.999 2.483 1.224 0.765 0.944 0.542 CB 1.788 108 residues pruned to eliminate duplicates Z: 36 51.432 2.236 0.945 0.679 0.943 0.686 CB 1.799 36 residues pruned to eliminate duplicates Z: 38 48.054 2.276 1.080 0.625 0.892 0.703 CB 1.663 38 residues pruned to eliminate duplicates Z: 37 47.367 2.255 0.960 0.640 0.917 0.667 CB 1.709 37 residues pruned to eliminate duplicates Z: 35 53.843 2.281 1.055 0.659 0.941 0.706 CB 1.807 35 residues pruned to eliminate duplicates Z: 38 48.229 2.282 0.970 0.638 0.946 0.676 CB 1.638 38 residues pruned to eliminate duplicates Z: 35 42.649 2.275 0.911 0.602 0.824 0.618 CA 1.854 35 residues pruned to eliminate duplicates Z: 38 40.924 2.238 0.870 0.562 0.865 0.676 CB 1.751 38 residues pruned to eliminate duplicates Z: 35 40.057 2.148 1.093 0.590 0.853 0.618 CB 1.644 29 residues pruned to eliminate duplicates Z: 16 46.743 2.141 1.342 0.908 0.933 0.667 CB 1.832 16 residues pruned to eliminate duplicates Z: 23 42.258 2.223 1.264 0.642 0.909 0.500 CB 1.724 23 residues pruned to eliminate duplicates Z: 34 48.449 2.258 1.207 0.611 0.909 0.636 CB 1.676 34 residues pruned to eliminate duplicates Z: 38 55.825 2.305 1.260 0.620 0.946 0.649 CB 1.662 38 residues pruned to eliminate duplicates Z: 39 61.998 2.365 1.298 0.627 0.921 0.605 CB 1.783 39 residues pruned to eliminate duplicates Z: 36 48.543 2.311 1.272 0.596 0.857 0.657 CB 1.664 36 residues pruned to eliminate duplicates Z: 71 80.363 2.332 1.229 0.674 0.914 0.486 CB 1.722 71 residues pruned to eliminate duplicates 112 residues left after pruning, divided into chains as follows: A: 112 CC for partial structure against native data = 42.98 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.885, Connect. = 0.801 for dens.mod. cycle 1 = 0.300, Contrast = 1.005, Connect. = 0.822 for dens.mod. cycle 2 = 0.300, Contrast = 1.211, Connect. = 0.843 for dens.mod. cycle 3 = 0.300, Contrast = 1.243, Connect. = 0.845 for dens.mod. cycle 4 = 0.300, Contrast = 1.266, Connect. = 0.847 for dens.mod. cycle 5 = 0.300, Contrast = 1.273, Connect. = 0.848 for dens.mod. cycle 6 = 0.300, Contrast = 1.281, Connect. = 0.849 for dens.mod. cycle 7 = 0.300, Contrast = 1.282, Connect. = 0.850 for dens.mod. cycle 8 = 0.300, Contrast = 1.284, Connect. = 0.851 for dens.mod. cycle 9 = 0.300, Contrast = 1.283, Connect. = 0.851 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1032 peaks > 0.5 sigma used to seed fragment search Space for about 329 unique residues taking solvent into account 138 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 19 57.974 2.486 1.105 0.892 1.000 0.889 CA 1.876 B: 22 64.528 2.655 1.163 0.930 0.952 0.667 CB 1.801 C: 14 53.025 2.621 1.559 0.897 1.000 0.769 CB 1.569 13 residues pruned to eliminate duplicates D: 23 66.253 2.573 1.299 0.913 1.000 0.591 CB 1.690 23 residues pruned to eliminate duplicates E: 19 58.577 2.432 1.262 0.891 0.944 0.778 CA 1.911 19 residues pruned to eliminate duplicates F: 17 62.262 2.532 1.184 0.918 0.938 0.625 CB 2.117 17 residues pruned to eliminate duplicates G: 18 55.225 2.492 1.349 0.899 0.882 0.706 CA 1.853 19 residues pruned to eliminate duplicates H: 24 52.708 2.470 0.903 0.878 0.957 0.826 CA 1.775 23 residues pruned to eliminate duplicates I: 27 76.546 2.589 1.415 0.939 0.923 0.615 CB 1.807 J: 23 71.650 2.625 1.263 0.938 0.955 0.727 CB 1.873 24 residues pruned to eliminate duplicates K: 22 74.802 2.631 1.402 0.923 1.000 0.667 CB 1.815 22 residues pruned to eliminate duplicates L: 30 77.715 2.448 1.404 0.943 0.966 0.517 CB 1.760 27 residues pruned to eliminate duplicates M: 19 56.352 2.442 1.040 0.911 1.000 0.889 CA 1.889 18 residues pruned to eliminate duplicates N: 29 77.918 2.492 1.404 0.935 0.929 0.571 CB 1.845 30 residues pruned to eliminate duplicates O: 17 69.030 2.571 1.336 0.936 0.938 0.688 CB 2.136 17 residues pruned to eliminate duplicates P: 109 127.655 2.550 1.219 0.777 0.954 0.574 CB 1.783 69 residues pruned to eliminate duplicates Q: 7 17.697 2.226 0.542 0.836 0.833 0.833 CA 1.891 7 residues pruned to eliminate duplicates R: 19 56.753 2.377 1.243 0.836 0.944 0.722 CA 1.988 19 residues pruned to eliminate duplicates S: 27 74.840 2.575 1.368 0.949 0.923 0.692 CB 1.800 27 residues pruned to eliminate duplicates T: 19 61.097 2.406 1.414 0.891 0.944 0.722 CA 1.887 19 residues pruned to eliminate duplicates U: 29 60.380 2.464 0.901 0.935 0.964 0.821 CB 1.761 30 residues pruned to eliminate duplicates V: 28 79.819 2.531 1.275 0.957 1.000 0.704 CB 1.831 28 residues pruned to eliminate duplicates W: 28 70.332 2.554 1.046 0.956 0.963 0.815 CB 1.847 28 residues pruned to eliminate duplicates X: 12 28.791 2.392 1.215 0.834 0.818 0.727 CA 1.501 12 residues pruned to eliminate duplicates Y: 7 16.558 2.298 0.432 0.821 0.833 0.667 CA 1.865 7 residues pruned to eliminate duplicates Z: 14 47.469 2.536 1.521 0.910 0.923 0.692 CB 1.582 14 residues pruned to eliminate duplicates Z: 18 53.848 2.515 1.116 0.863 1.000 0.765 CA 1.800 18 residues pruned to eliminate duplicates Z: 14 37.653 2.498 1.207 0.924 0.923 0.692 CB 1.441 14 residues pruned to eliminate duplicates Z: 23 59.426 2.517 1.176 0.914 1.000 0.773 CB 1.637 23 residues pruned to eliminate duplicates Z: 18 50.322 2.455 0.953 0.928 1.000 0.824 CB 1.783 18 residues pruned to eliminate duplicates Z: 30 78.935 2.431 1.344 0.932 1.000 0.552 CB 1.796 29 residues pruned to eliminate duplicates Z: 16 40.855 2.157 1.116 0.873 1.000 0.933 CA 1.683 16 residues pruned to eliminate duplicates Z: 28 66.479 2.542 1.103 0.934 0.926 0.593 CB 1.802 28 residues pruned to eliminate duplicates Z: 28 72.878 2.559 1.094 0.952 0.963 0.741 CB 1.873 28 residues pruned to eliminate duplicates Z: 22 55.509 2.376 1.160 0.923 0.952 0.667 CB 1.742 22 residues pruned to eliminate duplicates Z: 29 70.990 2.488 1.399 0.915 1.000 0.536 CB 1.588 29 residues pruned to eliminate duplicates Z: 28 75.238 2.544 1.173 0.954 0.963 0.741 CB 1.870 28 residues pruned to eliminate duplicates Z: 14 28.278 2.195 0.628 0.739 1.000 0.769 CA 1.772 14 residues pruned to eliminate duplicates Z: 31 61.164 2.360 1.025 0.886 0.967 0.700 CB 1.743 31 residues pruned to eliminate duplicates Z: 23 44.053 2.313 1.337 0.922 0.864 0.773 CB 1.415 23 residues pruned to eliminate duplicates Z: 29 63.790 2.473 1.039 0.959 0.929 0.893 CB 1.764 29 residues pruned to eliminate duplicates Z: 23 67.550 2.561 1.214 0.953 1.000 0.864 CB 1.749 23 residues pruned to eliminate duplicates Z: 23 67.788 2.620 1.111 0.939 1.000 0.818 CB 1.817 23 residues pruned to eliminate duplicates Z: 13 24.081 2.287 0.614 0.748 0.833 0.750 CB 1.811 13 residues pruned to eliminate duplicates Z: 17 24.783 2.059 0.666 0.816 0.875 0.750 CB 1.568 17 residues pruned to eliminate duplicates Z: 7 20.084 2.277 0.763 0.832 1.000 0.833 CA 1.534 7 residues pruned to eliminate duplicates Z: 35 50.777 2.290 0.793 0.689 0.971 0.706 CA 1.837 35 residues pruned to eliminate duplicates Z: 111 119.716 2.535 1.084 0.757 0.955 0.618 CB 1.801 111 residues pruned to eliminate duplicates Z: 15 44.775 2.263 1.099 0.896 1.000 0.786 CB 1.805 15 residues pruned to eliminate duplicates Z: 12 43.604 2.586 1.071 0.843 0.909 0.182 CA 2.010 12 residues pruned to eliminate duplicates Z: 12 29.475 2.352 1.103 0.712 0.909 0.455 CB 1.631 12 residues pruned to eliminate duplicates Z: 29 68.912 2.522 1.162 0.935 0.964 0.821 CB 1.726 29 residues pruned to eliminate duplicates Z: 28 83.016 2.545 1.337 0.955 1.000 0.481 CB 1.846 28 residues pruned to eliminate duplicates Z: 24 73.566 2.507 1.407 0.945 1.000 0.696 CB 1.760 24 residues pruned to eliminate duplicates Z: 15 23.541 2.069 0.679 0.765 0.857 0.500 CA 1.671 15 residues pruned to eliminate duplicates Z: 22 69.730 2.656 1.135 0.951 1.000 0.952 CB 1.849 22 residues pruned to eliminate duplicates Z: 14 29.777 2.265 0.776 0.764 0.923 0.769 CA 1.760 14 residues pruned to eliminate duplicates Z: 14 44.417 2.463 1.031 0.914 0.923 0.462 CA 1.886 14 residues pruned to eliminate duplicates Z: 16 32.933 2.082 0.985 0.861 0.933 0.800 CA 1.620 16 residues pruned to eliminate duplicates Z: 17 44.250 2.242 1.250 0.826 0.938 0.750 CB 1.764 16 residues pruned to eliminate duplicates Z: 30 74.786 2.424 1.321 0.941 0.966 0.655 CB 1.775 30 residues pruned to eliminate duplicates Z: 29 54.752 2.389 0.813 0.946 1.000 0.929 CA 1.652 29 residues pruned to eliminate duplicates Z: 23 43.705 2.512 0.476 0.914 1.000 0.955 CA 1.777 23 residues pruned to eliminate duplicates Z: 28 66.020 2.502 1.340 0.890 1.000 0.370 CB 1.561 28 residues pruned to eliminate duplicates Z: 29 56.548 2.475 0.657 0.946 1.000 0.893 CA 1.803 29 residues pruned to eliminate duplicates Z: 30 74.388 2.539 1.319 0.890 0.966 0.276 CB 1.748 30 residues pruned to eliminate duplicates Z: 16 44.330 2.255 1.271 0.865 0.933 0.800 CB 1.755 17 residues pruned to eliminate duplicates Z: 37 42.937 2.180 0.929 0.586 0.889 0.667 CB 1.763 16 residues pruned to eliminate duplicates Z: 29 73.244 2.453 1.251 0.951 1.000 0.607 CB 1.727 29 residues pruned to eliminate duplicates Z: 8 14.142 1.864 0.421 0.819 1.000 0.571 O 1.531 8 residues pruned to eliminate duplicates Z: 13 26.226 2.257 0.863 0.858 0.833 0.667 CB 1.591 16 residues pruned to eliminate duplicates Z: 16 43.252 2.159 1.401 0.903 0.933 0.867 CA 1.646 16 residues pruned to eliminate duplicates Z: 30 49.242 2.557 1.038 0.720 0.828 0.586 CB 1.738 30 residues pruned to eliminate duplicates Z: 16 62.790 2.622 1.295 0.926 0.933 0.467 CB 2.024 16 residues pruned to eliminate duplicates Z: 16 41.148 2.168 1.228 0.901 0.933 0.800 CA 1.682 16 residues pruned to eliminate duplicates Z: 6 16.172 2.374 0.178 0.844 1.000 0.400 CA 1.924 6 residues pruned to eliminate duplicates Z: 16 42.254 2.146 1.365 0.907 1.000 0.600 CB 1.528 16 residues pruned to eliminate duplicates Z: 15 27.454 1.995 0.886 0.784 1.000 0.714 CB 1.518 12 residues pruned to eliminate duplicates Z: 13 32.847 2.304 0.854 0.766 1.000 0.583 CA 1.753 13 residues pruned to eliminate duplicates Z: 12 7.928 1.917 0.871 0.276 0.818 0.364 CB 1.050 12 residues pruned to eliminate duplicates Z: 18 49.140 2.484 1.258 0.878 0.882 0.706 CB 1.748 18 residues pruned to eliminate duplicates Z: 27 73.075 2.679 1.261 0.835 1.000 0.577 CB 1.773 27 residues pruned to eliminate duplicates Z: 16 38.311 2.076 1.147 0.859 0.933 0.733 CB 1.750 16 residues pruned to eliminate duplicates Z: 30 58.774 2.344 1.088 0.910 0.966 0.690 CB 1.638 30 residues pruned to eliminate duplicates Z: 29 41.999 2.319 0.431 0.952 1.000 0.893 CA 1.647 29 residues pruned to eliminate duplicates Z: 29 55.178 2.446 0.683 0.898 0.964 0.821 CB 1.879 29 residues pruned to eliminate duplicates Z: 18 53.039 2.498 1.065 0.875 0.941 0.882 CA 1.928 18 residues pruned to eliminate duplicates Z: 19 64.902 2.530 1.488 0.924 1.000 0.500 CB 1.707 19 residues pruned to eliminate duplicates Z: 16 30.558 2.280 0.677 0.714 1.000 0.800 CA 1.699 16 residues pruned to eliminate duplicates Z: 23 57.962 2.460 1.416 0.934 0.864 0.682 CB 1.678 23 residues pruned to eliminate duplicates Z: 13 46.138 2.557 1.247 0.869 0.917 0.500 CB 1.846 13 residues pruned to eliminate duplicates Z: 30 41.233 2.384 0.362 0.906 0.966 0.828 CA 1.736 30 residues pruned to eliminate duplicates Z: 29 54.607 2.457 0.619 0.960 1.000 0.964 CA 1.777 29 residues pruned to eliminate duplicates Z: 34 36.946 2.175 0.873 0.571 0.879 0.667 CB 1.677 34 residues pruned to eliminate duplicates Z: 40 91.143 2.613 1.068 0.880 0.974 0.821 CA 2.009 40 residues pruned to eliminate duplicates Z: 29 65.480 2.605 1.158 0.757 0.964 0.500 CB 1.817 29 residues pruned to eliminate duplicates Z: 14 24.985 2.322 0.967 0.644 0.846 0.462 CB 1.567 14 residues pruned to eliminate duplicates Z: 7 4.251 1.699 0.210 0.442 1.000 0.333 CB 0.896 Z: 29 54.275 2.390 0.944 0.916 0.964 0.607 CB 1.617 29 residues pruned to eliminate duplicates Z: 7 4.099 1.522 0.367 0.461 0.833 0.500 CA 1.005 Z: 12 28.237 2.256 0.661 0.824 1.000 0.636 CA 1.715 12 residues pruned to eliminate duplicates Z: 37 48.305 2.228 0.953 0.646 0.889 0.722 CA 1.816 37 residues pruned to eliminate duplicates Z: 33 71.695 2.630 1.098 0.737 1.000 0.750 CB 1.857 33 residues pruned to eliminate duplicates Z: 7 22.160 2.245 1.174 0.767 0.833 0.500 CA 1.756 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 30 51.099 2.399 0.645 0.906 0.966 0.828 CA 1.772 30 residues pruned to eliminate duplicates Z: 29 62.828 2.485 0.879 0.930 0.964 0.857 CA 1.845 29 residues pruned to eliminate duplicates Z: 46 94.485 2.595 1.040 0.878 0.978 0.756 CB 1.975 46 residues pruned to eliminate duplicates Z: 84 118.658 2.631 1.153 0.779 0.952 0.783 CB 1.889 84 residues pruned to eliminate duplicates Z: 110 126.761 2.560 1.047 0.775 0.954 0.798 CB 1.904 110 residues pruned to eliminate duplicates Z: 110 119.916 2.560 1.022 0.766 0.927 0.771 CB 1.890 110 residues pruned to eliminate duplicates Z: 112 127.922 2.538 1.105 0.762 0.964 0.748 CB 1.867 112 residues pruned to eliminate duplicates Z: 42 76.806 2.562 0.951 0.838 0.927 0.732 CB 1.936 42 residues pruned to eliminate duplicates Z: 111 124.646 2.552 1.053 0.768 0.945 0.773 CB 1.892 111 residues pruned to eliminate duplicates Z: 111 119.243 2.545 0.978 0.766 0.945 0.718 CB 1.887 111 residues pruned to eliminate duplicates Z: 45 105.459 2.611 1.243 0.878 0.977 0.750 CB 2.017 45 residues pruned to eliminate duplicates Z: 45 99.386 2.636 1.150 0.880 0.955 0.818 CB 2.007 45 residues pruned to eliminate duplicates Z: 91 117.143 2.594 1.135 0.774 0.944 0.711 CB 1.854 91 residues pruned to eliminate duplicates Z: 111 121.003 2.553 1.044 0.759 0.936 0.682 CB 1.875 111 residues pruned to eliminate duplicates Z: 111 128.734 2.543 1.107 0.770 0.955 0.691 CB 1.890 119 residues pruned to eliminate duplicates Z: 28 74.673 2.554 1.168 0.963 0.963 0.704 CB 1.842 28 residues pruned to eliminate duplicates Z: 45 101.478 2.628 1.247 0.874 0.955 0.659 CB 1.976 45 residues pruned to eliminate duplicates Z: 79 119.715 2.622 1.188 0.798 0.962 0.667 CB 1.893 79 residues pruned to eliminate duplicates Z: 111 122.183 2.546 1.073 0.762 0.945 0.655 CB 1.850 111 residues pruned to eliminate duplicates Z: 111 130.308 2.552 1.154 0.763 0.955 0.673 CB 1.875 111 residues pruned to eliminate duplicates Z: 86 115.045 2.596 1.176 0.768 0.953 0.600 CB 1.828 86 residues pruned to eliminate duplicates Z: 45 108.484 2.594 1.480 0.900 0.955 0.591 CB 1.902 45 residues pruned to eliminate duplicates Z: 45 107.253 2.629 1.338 0.883 0.977 0.636 CB 1.947 46 residues pruned to eliminate duplicates Z: 29 71.688 2.472 1.416 0.935 0.964 0.571 CB 1.639 29 residues pruned to eliminate duplicates Z: 45 100.416 2.602 1.346 0.867 0.955 0.364 CB 1.900 45 residues pruned to eliminate duplicates Z: 111 126.691 2.547 1.142 0.765 0.936 0.682 CB 1.869 111 residues pruned to eliminate duplicates Z: 109 128.450 2.570 1.169 0.769 0.935 0.685 CB 1.869 109 residues pruned to eliminate duplicates Z: 110 129.367 2.559 1.152 0.765 0.954 0.679 CB 1.864 110 residues pruned to eliminate duplicates Z: 109 134.288 2.567 1.226 0.773 0.954 0.611 CB 1.862 109 residues pruned to eliminate duplicates Z: 45 97.462 2.610 1.226 0.876 0.955 0.500 CB 1.926 45 residues pruned to eliminate duplicates Z: 110 111.400 2.472 1.108 0.722 0.917 0.569 CB 1.826 110 residues pruned to eliminate duplicates Z: 46 102.090 2.576 1.334 0.872 0.956 0.533 CB 1.930 45 residues pruned to eliminate duplicates Z: 18 59.573 2.535 1.309 0.895 0.941 0.824 CA 1.880 18 residues pruned to eliminate duplicates Z: 48 103.974 2.562 1.381 0.841 0.979 0.638 CB 1.895 46 residues pruned to eliminate duplicates Z: 19 53.346 2.411 1.219 0.909 0.833 0.556 CB 2.002 19 residues pruned to eliminate duplicates Z: 110 130.502 2.560 1.251 0.755 0.945 0.688 CB 1.829 110 residues pruned to eliminate duplicates Z: 110 130.515 2.554 1.236 0.771 0.936 0.596 CB 1.840 112 residues pruned to eliminate duplicates Z: 18 54.008 2.445 1.442 0.916 0.824 0.412 CB 1.882 18 residues pruned to eliminate duplicates Z: 110 123.893 2.513 1.192 0.754 0.945 0.596 CB 1.817 110 residues pruned to eliminate duplicates Z: 13 46.739 2.167 1.505 0.876 1.000 0.417 N 1.806 13 residues pruned to eliminate duplicates Z: 84 91.442 2.440 1.082 0.681 0.928 0.651 CB 1.803 84 residues pruned to eliminate duplicates Z: 110 129.790 2.546 1.218 0.776 0.945 0.633 CB 1.826 110 residues pruned to eliminate duplicates Z: 79 115.914 2.603 1.225 0.801 0.936 0.603 CB 1.861 79 residues pruned to eliminate duplicates Z: 111 129.409 2.549 1.206 0.766 0.945 0.609 CB 1.832 111 residues pruned to eliminate duplicates Z: 107 117.671 2.504 1.135 0.762 0.934 0.594 CB 1.813 107 residues pruned to eliminate duplicates Z: 44 105.064 2.600 1.449 0.865 0.953 0.302 CB 1.933 46 residues pruned to eliminate duplicates Z: 22 68.527 2.676 1.110 0.896 1.000 0.857 CB 1.896 22 residues pruned to eliminate duplicates Z: 111 131.147 2.551 1.220 0.770 0.945 0.664 CB 1.839 111 residues pruned to eliminate duplicates Z: 32 77.280 2.621 1.359 0.781 0.968 0.677 CB 1.811 32 residues pruned to eliminate duplicates Z: 32 78.110 2.619 1.360 0.780 0.968 0.774 CB 1.832 32 residues pruned to eliminate duplicates Z: 65 80.907 2.515 0.943 0.702 0.953 0.688 CB 1.806 65 residues pruned to eliminate duplicates Z: 110 127.011 2.553 1.232 0.764 0.927 0.587 CB 1.824 110 residues pruned to eliminate duplicates Z: 111 129.457 2.544 1.233 0.773 0.945 0.582 CB 1.805 111 residues pruned to eliminate duplicates Z: 62 89.521 2.529 1.118 0.743 0.967 0.721 CB 1.779 62 residues pruned to eliminate duplicates Z: 62 87.304 2.533 1.104 0.725 0.951 0.656 CB 1.801 62 residues pruned to eliminate duplicates Z: 32 72.121 2.606 1.286 0.778 0.968 0.581 CB 1.758 32 residues pruned to eliminate duplicates Z: 66 88.241 2.506 1.149 0.688 0.954 0.723 CB 1.793 66 residues pruned to eliminate duplicates Z: 73 62.846 2.352 0.985 0.599 0.889 0.569 CB 1.624 73 residues pruned to eliminate duplicates Z: 65 89.811 2.535 1.171 0.697 0.953 0.719 CB 1.788 65 residues pruned to eliminate duplicates Z: 48 64.407 2.487 1.024 0.697 0.936 0.553 CB 1.666 48 residues pruned to eliminate duplicates Z: 64 87.094 2.536 1.114 0.713 0.937 0.714 CB 1.800 64 residues pruned to eliminate duplicates Z: 63 86.613 2.513 1.137 0.718 0.952 0.758 CB 1.767 63 residues pruned to eliminate duplicates Z: 109 120.829 2.520 1.159 0.753 0.935 0.519 CB 1.823 109 residues pruned to eliminate duplicates Z: 63 84.853 2.525 1.015 0.733 0.935 0.758 CB 1.837 63 residues pruned to eliminate duplicates Z: 65 86.890 2.523 1.039 0.714 0.953 0.719 CB 1.824 65 residues pruned to eliminate duplicates Z: 69 84.896 2.414 1.146 0.684 0.956 0.706 CB 1.755 69 residues pruned to eliminate duplicates Z: 79 115.817 2.601 1.318 0.797 0.923 0.474 CB 1.817 79 residues pruned to eliminate duplicates Z: 32 70.130 2.607 1.291 0.762 0.968 0.452 CB 1.726 32 residues pruned to eliminate duplicates Z: 66 84.854 2.502 1.112 0.707 0.938 0.631 CB 1.758 66 residues pruned to eliminate duplicates Z: 62 91.996 2.533 1.138 0.743 0.967 0.770 CB 1.809 62 residues pruned to eliminate duplicates Z: 40 72.715 2.631 1.155 0.690 0.974 0.667 CB 1.771 40 residues pruned to eliminate duplicates Z: 66 87.773 2.512 1.128 0.704 0.954 0.723 CB 1.774 66 residues pruned to eliminate duplicates Z: 66 86.026 2.514 1.081 0.695 0.954 0.708 CB 1.790 66 residues pruned to eliminate duplicates Z: 67 82.337 2.492 1.105 0.679 0.939 0.621 CB 1.744 67 residues pruned to eliminate duplicates Z: 40 69.197 2.627 1.142 0.684 0.949 0.590 CB 1.752 40 residues pruned to eliminate duplicates Z: 66 84.857 2.492 1.034 0.707 0.938 0.708 CB 1.833 66 residues pruned to eliminate duplicates Z: 63 87.961 2.533 1.089 0.716 0.935 0.694 CB 1.855 63 residues pruned to eliminate duplicates Z: 37 48.001 2.291 0.861 0.618 0.944 0.722 CB 1.778 37 residues pruned to eliminate duplicates Z: 66 75.884 2.386 1.043 0.649 0.954 0.662 CB 1.762 66 residues pruned to eliminate duplicates Z: 35 49.283 2.352 0.874 0.659 0.912 0.765 CB 1.815 35 residues pruned to eliminate duplicates Z: 35 53.762 2.311 0.921 0.672 0.941 0.735 CB 1.883 35 residues pruned to eliminate duplicates Z: 40 44.069 2.300 0.835 0.617 0.897 0.769 CB 1.668 40 residues pruned to eliminate duplicates Z: 36 46.098 2.238 1.017 0.542 0.914 0.686 CB 1.811 36 residues pruned to eliminate duplicates Z: 36 41.620 2.272 0.904 0.557 0.886 0.686 CB 1.737 36 residues pruned to eliminate duplicates Z: 39 49.575 2.296 1.086 0.605 0.895 0.658 CB 1.697 39 residues pruned to eliminate duplicates Z: 112 127.592 2.535 1.181 0.770 0.955 0.532 CB 1.806 110 residues pruned to eliminate duplicates Z: 15 30.233 2.148 0.718 0.828 1.000 0.786 CA 1.649 15 residues pruned to eliminate duplicates Z: 66 87.618 2.505 1.106 0.698 0.938 0.662 CB 1.832 66 residues pruned to eliminate duplicates Z: 38 47.547 2.253 0.937 0.612 0.946 0.676 CB 1.704 38 residues pruned to eliminate duplicates Z: 35 47.454 2.276 0.883 0.672 0.912 0.735 CB 1.776 35 residues pruned to eliminate duplicates Z: 38 52.942 2.271 1.026 0.630 0.946 0.757 CB 1.769 38 residues pruned to eliminate duplicates Z: 33 50.108 2.356 0.864 0.694 0.938 0.812 CB 1.802 33 residues pruned to eliminate duplicates Z: 24 39.017 2.232 0.957 0.647 0.913 0.739 CB 1.778 24 residues pruned to eliminate duplicates Z: 40 44.680 2.265 0.844 0.585 0.923 0.590 CB 1.710 40 residues pruned to eliminate duplicates Z: 35 54.055 2.328 0.947 0.643 0.941 0.794 CB 1.900 35 residues pruned to eliminate duplicates Z: 64 77.743 2.431 1.138 0.670 0.937 0.603 CB 1.721 64 residues pruned to eliminate duplicates Z: 36 40.500 2.267 0.903 0.572 0.886 0.657 CB 1.670 33 residues pruned to eliminate duplicates Z: 14 52.395 2.412 1.164 0.928 1.000 0.692 CA 1.949 14 residues pruned to eliminate duplicates Z: 35 48.291 2.304 0.927 0.580 0.971 0.765 CB 1.780 34 residues pruned to eliminate duplicates Z: 16 42.604 2.184 1.223 0.915 0.933 0.867 CA 1.715 16 residues pruned to eliminate duplicates Z: 23 42.921 2.250 1.186 0.662 0.909 0.636 CB 1.761 23 residues pruned to eliminate duplicates Z: 36 43.968 2.287 0.949 0.576 0.943 0.657 CB 1.644 32 residues pruned to eliminate duplicates Z: 19 31.381 2.179 1.037 0.685 0.889 0.667 CA 1.582 19 residues pruned to eliminate duplicates Z: 43 47.560 2.216 1.056 0.560 0.929 0.595 CB 1.636 43 residues pruned to eliminate duplicates Z: 35 53.417 2.321 1.232 0.628 0.912 0.676 CB 1.719 35 residues pruned to eliminate duplicates Z: 24 45.548 2.297 1.150 0.626 0.957 0.609 CB 1.786 24 residues pruned to eliminate duplicates Z: 40 55.367 2.326 1.070 0.630 0.923 0.590 CB 1.766 40 residues pruned to eliminate duplicates Z: 24 44.974 2.301 1.286 0.628 0.870 0.652 CB 1.818 24 residues pruned to eliminate duplicates 111 residues left after pruning, divided into chains as follows: A: 111 CC for partial structure against native data = 44.05 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.880, Connect. = 0.802 for dens.mod. cycle 1 = 0.300, Contrast = 0.997, Connect. = 0.823 for dens.mod. cycle 2 = 0.300, Contrast = 1.207, Connect. = 0.843 for dens.mod. cycle 3 = 0.300, Contrast = 1.234, Connect. = 0.846 for dens.mod. cycle 4 = 0.300, Contrast = 1.258, Connect. = 0.847 for dens.mod. cycle 5 = 0.300, Contrast = 1.261, Connect. = 0.848 for dens.mod. cycle 6 = 0.300, Contrast = 1.271, Connect. = 0.848 for dens.mod. cycle 7 = 0.300, Contrast = 1.268, Connect. = 0.849 for dens.mod. cycle 8 = 0.300, Contrast = 1.272, Connect. = 0.849 for dens.mod. cycle 9 = 0.300, Contrast = 1.269, Connect. = 0.849 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1021 peaks > 0.5 sigma used to seed fragment search Space for about 329 unique residues taking solvent into account 138 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 62.979 2.594 1.111 0.921 0.938 0.875 CA 2.159 B: 19 49.763 2.382 1.201 0.837 0.833 0.611 CB 2.007 19 residues pruned to eliminate duplicates C: 23 81.041 2.633 1.414 0.938 1.000 0.773 CB 1.891 D: 17 45.236 2.357 1.260 0.919 0.938 0.750 CB 1.596 17 residues pruned to eliminate duplicates E: 19 58.974 2.395 1.376 0.895 0.889 0.667 CA 1.970 19 residues pruned to eliminate duplicates F: 23 46.652 2.300 1.124 0.773 0.864 0.455 CA 1.852 23 residues pruned to eliminate duplicates G: 18 57.764 2.531 1.102 0.869 1.000 0.882 CA 1.923 17 residues pruned to eliminate duplicates H: 19 55.759 2.400 1.174 0.892 0.944 0.667 CA 1.915 19 residues pruned to eliminate duplicates I: 14 43.593 2.560 1.390 0.892 0.846 0.615 CB 1.677 14 residues pruned to eliminate duplicates J: 23 62.499 2.528 1.226 0.935 1.000 0.591 CB 1.651 23 residues pruned to eliminate duplicates K: 30 74.618 2.411 1.337 0.900 0.966 0.655 CB 1.819 L: 17 53.032 2.595 0.965 0.906 0.938 0.812 CA 1.973 17 residues pruned to eliminate duplicates M: 23 79.280 2.630 1.418 0.912 1.000 0.909 CB 1.881 23 residues pruned to eliminate duplicates N: 18 71.778 2.544 1.478 0.903 0.941 0.824 CB 2.092 18 residues pruned to eliminate duplicates O: 29 79.330 2.488 1.347 0.939 0.964 0.464 CB 1.850 30 residues pruned to eliminate duplicates P: 27 69.432 2.580 1.063 0.962 0.962 0.769 CB 1.821 27 residues pruned to eliminate duplicates Q: 18 51.624 2.483 1.232 0.839 0.882 0.765 CA 1.913 18 residues pruned to eliminate duplicates R: 28 83.184 2.560 1.409 0.961 0.963 0.519 CB 1.845 29 residues pruned to eliminate duplicates S: 19 56.930 2.403 1.085 0.894 1.000 0.889 CA 1.921 19 residues pruned to eliminate duplicates T: 24 68.896 2.482 1.250 0.944 1.000 0.826 CB 1.781 24 residues pruned to eliminate duplicates U: 29 79.506 2.488 1.359 0.942 0.964 0.536 CB 1.841 29 residues pruned to eliminate duplicates V: 19 64.194 2.458 1.295 0.894 0.944 0.667 CA 2.036 19 residues pruned to eliminate duplicates W: 29 66.118 2.474 1.187 0.921 0.964 0.607 CB 1.685 29 residues pruned to eliminate duplicates X: 7 13.902 2.066 1.091 0.669 0.833 0.500 CA 1.348 Y: 28 84.172 2.533 1.433 0.963 1.000 0.407 CB 1.797 28 residues pruned to eliminate duplicates Z: 67 83.985 2.496 1.034 0.695 0.955 0.636 CB 1.784 34 residues pruned to eliminate duplicates Z: 27 78.930 2.556 1.475 0.949 0.962 0.538 CB 1.756 27 residues pruned to eliminate duplicates Z: 23 64.799 2.561 1.092 0.937 1.000 0.773 CB 1.795 23 residues pruned to eliminate duplicates Z: 15 49.783 2.450 1.467 0.910 1.000 0.857 CB 1.561 15 residues pruned to eliminate duplicates Z: 29 69.845 2.469 1.158 0.933 0.964 0.643 CA 1.793 29 residues pruned to eliminate duplicates Z: 27 71.450 2.543 1.111 0.943 1.000 0.577 CB 1.809 27 residues pruned to eliminate duplicates Z: 29 75.236 2.461 1.276 0.955 1.000 0.536 CB 1.744 29 residues pruned to eliminate duplicates Z: 24 62.777 2.464 1.134 0.912 1.000 0.870 CB 1.762 24 residues pruned to eliminate duplicates Z: 23 57.662 2.535 1.053 0.923 0.955 0.682 CB 1.738 23 residues pruned to eliminate duplicates Z: 8 15.345 2.056 0.335 0.842 1.000 0.571 CA 1.574 8 residues pruned to eliminate duplicates Z: 24 58.552 2.464 1.202 0.940 1.000 0.696 CB 1.562 24 residues pruned to eliminate duplicates Z: 26 58.916 2.449 1.145 0.929 0.880 0.720 CB 1.784 26 residues pruned to eliminate duplicates Z: 17 39.504 2.205 0.955 0.876 0.938 0.812 CA 1.776 17 residues pruned to eliminate duplicates Z: 20 54.337 2.344 1.341 0.876 0.842 0.526 CA 1.961 20 residues pruned to eliminate duplicates Z: 28 67.758 2.511 1.102 0.952 0.963 0.630 CB 1.767 27 residues pruned to eliminate duplicates Z: 29 58.036 2.455 0.854 0.912 0.964 0.786 CA 1.770 29 residues pruned to eliminate duplicates Z: 14 30.190 2.248 0.578 0.804 1.000 0.923 CA 1.810 14 residues pruned to eliminate duplicates Z: 30 56.347 2.423 0.903 0.914 0.931 0.897 CB 1.724 30 residues pruned to eliminate duplicates Z: 24 62.603 2.459 1.321 0.933 0.957 0.783 CB 1.668 24 residues pruned to eliminate duplicates Z: 23 54.055 2.535 0.795 0.931 1.000 0.864 CA 1.769 23 residues pruned to eliminate duplicates Z: 30 77.393 2.436 1.330 0.939 1.000 0.586 CB 1.760 29 residues pruned to eliminate duplicates Z: 28 72.074 2.519 1.269 0.947 0.963 0.407 CB 1.742 28 residues pruned to eliminate duplicates Z: 27 66.568 2.566 1.036 0.953 0.923 0.731 CB 1.863 27 residues pruned to eliminate duplicates Z: 16 24.147 2.214 0.619 0.650 0.933 0.467 CB 1.620 16 residues pruned to eliminate duplicates Z: 16 44.173 2.233 1.202 0.899 0.933 0.733 CB 1.777 16 residues pruned to eliminate duplicates Z: 28 57.768 2.442 0.933 0.923 0.963 0.593 CB 1.719 28 residues pruned to eliminate duplicates Z: 19 46.142 2.386 0.916 0.906 1.000 0.944 CA 1.691 19 residues pruned to eliminate duplicates Z: 20 40.221 2.360 0.648 0.896 1.000 0.895 CA 1.699 18 residues pruned to eliminate duplicates Z: 27 69.694 2.577 1.157 0.941 0.923 0.692 CB 1.848 27 residues pruned to eliminate duplicates Z: 14 39.569 2.242 0.996 0.818 1.000 0.692 CB 1.861 14 residues pruned to eliminate duplicates Z: 23 73.550 2.631 1.183 0.926 1.000 0.909 CB 1.914 23 residues pruned to eliminate duplicates Z: 14 34.953 2.275 0.958 0.771 0.923 0.769 CA 1.855 14 residues pruned to eliminate duplicates Z: 15 38.161 2.494 1.149 0.826 0.929 0.643 CB 1.545 15 residues pruned to eliminate duplicates Z: 15 45.338 2.290 1.171 0.920 0.929 0.857 CB 1.848 15 residues pruned to eliminate duplicates Z: 14 30.850 2.272 0.845 0.763 0.923 0.692 CA 1.751 14 residues pruned to eliminate duplicates Z: 29 80.938 2.603 1.398 0.887 0.964 0.536 CB 1.832 31 residues pruned to eliminate duplicates Z: 29 49.694 2.423 0.617 0.931 0.964 0.893 CA 1.737 28 residues pruned to eliminate duplicates Z: 16 46.550 2.216 1.345 0.911 1.000 0.533 CB 1.639 17 residues pruned to eliminate duplicates Z: 29 76.673 2.471 1.361 0.958 1.000 0.393 CB 1.704 29 residues pruned to eliminate duplicates Z: 23 61.078 2.501 1.292 0.933 0.955 0.500 CB 1.661 23 residues pruned to eliminate duplicates Z: 14 28.034 2.446 0.575 0.846 0.769 0.615 CB 1.949 14 residues pruned to eliminate duplicates Z: 22 55.442 2.419 1.017 0.943 1.000 0.952 CB 1.719 22 residues pruned to eliminate duplicates Z: 36 59.356 2.366 1.245 0.738 0.857 0.286 CB 1.780 36 residues pruned to eliminate duplicates Z: 28 71.136 2.468 1.379 0.953 0.963 0.519 CB 1.666 28 residues pruned to eliminate duplicates Z: 63 83.914 2.506 1.064 0.721 0.935 0.677 CB 1.803 63 residues pruned to eliminate duplicates Z: 23 70.892 2.536 1.389 0.923 0.909 0.818 CA 1.929 23 residues pruned to eliminate duplicates Z: 27 77.166 2.525 1.357 0.946 1.000 0.462 CB 1.758 27 residues pruned to eliminate duplicates Z: 17 72.125 2.573 1.482 0.924 0.938 0.438 CA 2.114 17 residues pruned to eliminate duplicates Z: 7 4.148 1.819 0.900 0.247 0.833 0.667 CB 0.787 Z: 7 22.135 2.301 0.650 0.860 1.000 0.500 CA 1.750 7 residues pruned to eliminate duplicates Z: 14 26.924 2.256 0.792 0.719 0.846 0.615 CA 1.791 14 residues pruned to eliminate duplicates Z: 16 40.696 2.224 0.992 0.921 1.000 0.800 CB 1.670 16 residues pruned to eliminate duplicates Z: 15 45.947 2.243 1.380 0.889 0.929 0.429 CB 1.784 15 residues pruned to eliminate duplicates Z: 22 75.993 2.652 1.394 0.957 1.000 0.762 CB 1.793 22 residues pruned to eliminate duplicates Z: 27 70.008 2.483 1.359 0.890 1.000 0.654 CB 1.687 27 residues pruned to eliminate duplicates Z: 16 42.175 2.128 1.376 0.861 0.933 0.667 CB 1.695 16 residues pruned to eliminate duplicates Z: 28 57.105 2.489 0.751 0.945 1.000 0.926 CA 1.746 28 residues pruned to eliminate duplicates Z: 18 59.781 2.395 1.309 0.881 0.941 0.529 CA 2.017 18 residues pruned to eliminate duplicates Z: 17 38.945 2.102 1.169 0.860 0.938 0.812 CA 1.675 17 residues pruned to eliminate duplicates Z: 27 69.620 2.561 1.107 0.957 0.962 0.731 CB 1.806 27 residues pruned to eliminate duplicates Z: 16 28.104 1.980 0.866 0.838 1.000 0.733 CB 1.469 16 residues pruned to eliminate duplicates Z: 23 67.897 2.623 1.247 0.919 1.000 0.636 CB 1.731 23 residues pruned to eliminate duplicates Z: 24 60.768 2.428 1.076 0.929 1.000 0.826 CA 1.758 24 residues pruned to eliminate duplicates Z: 16 47.518 2.144 1.399 0.912 1.000 0.667 CB 1.690 23 residues pruned to eliminate duplicates Z: 16 36.582 2.181 0.995 0.913 0.933 0.867 CA 1.645 16 residues pruned to eliminate duplicates Z: 45 102.189 2.581 1.397 0.844 0.977 0.523 CB 1.897 49 residues pruned to eliminate duplicates Z: 7 15.240 2.209 0.837 0.748 0.667 0.500 CA 1.843 7 residues pruned to eliminate duplicates Z: 108 113.298 2.448 1.168 0.726 0.935 0.617 CB 1.801 107 residues pruned to eliminate duplicates Z: 30 50.194 2.388 0.649 0.937 0.966 0.862 CA 1.705 30 residues pruned to eliminate duplicates Z: 17 29.660 2.109 0.761 0.860 0.938 0.875 CA 1.567 17 residues pruned to eliminate duplicates Z: 83 113.279 2.576 1.340 0.775 0.915 0.549 CB 1.779 82 residues pruned to eliminate duplicates Z: 26 51.949 2.432 1.081 0.795 0.960 0.600 CA 1.651 26 residues pruned to eliminate duplicates Z: 16 30.182 2.135 1.161 0.830 0.867 0.467 CB 1.465 16 residues pruned to eliminate duplicates Z: 8 14.508 2.008 0.946 0.803 0.714 0.571 CB 1.508 8 residues pruned to eliminate duplicates Z: 15 25.732 2.106 0.892 0.676 0.929 0.643 CB 1.581 15 residues pruned to eliminate duplicates Z: 29 53.362 2.433 0.642 0.950 1.000 0.964 CA 1.740 27 residues pruned to eliminate duplicates Z: 17 38.369 2.086 0.997 0.921 1.000 0.688 CB 1.621 17 residues pruned to eliminate duplicates Z: 106 126.126 2.552 1.045 0.759 0.971 0.743 CB 1.929 106 residues pruned to eliminate duplicates Z: 27 38.882 2.173 0.890 0.667 0.846 0.615 N 1.880 27 residues pruned to eliminate duplicates Z: 16 24.561 2.074 0.710 0.848 0.867 0.800 CB 1.529 16 residues pruned to eliminate duplicates Z: 6 4.971 1.474 0.330 0.790 1.000 0.600 CA 0.879 6 residues pruned to eliminate duplicates Z: 15 29.037 2.245 0.935 0.819 0.786 0.500 CB 1.723 15 residues pruned to eliminate duplicates Z: 26 17.162 1.971 0.802 0.472 0.680 0.480 CB 1.462 26 residues pruned to eliminate duplicates Z: 65 81.059 2.466 0.973 0.714 0.953 0.750 CB 1.801 65 residues pruned to eliminate duplicates Z: 8 11.134 1.681 0.963 0.578 0.857 0.714 CA 1.380 Z: 64 93.852 2.509 1.241 0.756 0.921 0.476 CB 1.819 64 residues pruned to eliminate duplicates Z: 6 5.338 1.561 0.234 0.819 1.000 1.000 CA 0.939 6 residues pruned to eliminate duplicates Z: 23 75.416 2.618 1.275 0.935 1.000 0.955 CB 1.881 23 residues pruned to eliminate duplicates Z: 26 56.502 2.501 1.268 0.688 0.960 0.560 CB 1.746 26 residues pruned to eliminate duplicates Z: 106 108.692 2.501 0.984 0.712 0.933 0.695 CB 1.890 106 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 29 56.475 2.459 0.873 0.928 0.929 0.786 CB 1.748 29 residues pruned to eliminate duplicates Z: 111 122.679 2.565 1.044 0.763 0.936 0.773 CB 1.886 111 residues pruned to eliminate duplicates Z: 57 74.244 2.446 0.993 0.715 0.911 0.696 CB 1.840 57 residues pruned to eliminate duplicates Z: 111 121.708 2.562 0.949 0.771 0.964 0.773 CB 1.897 111 residues pruned to eliminate duplicates Z: 109 117.170 2.532 0.972 0.756 0.935 0.704 CB 1.922 109 residues pruned to eliminate duplicates Z: 111 127.232 2.559 1.053 0.780 0.945 0.773 CB 1.907 111 residues pruned to eliminate duplicates Z: 110 125.942 2.567 1.047 0.766 0.954 0.752 CB 1.901 110 residues pruned to eliminate duplicates Z: 113 121.015 2.530 1.038 0.742 0.938 0.741 CB 1.904 113 residues pruned to eliminate duplicates Z: 45 98.949 2.602 1.099 0.884 0.977 0.750 CB 2.020 45 residues pruned to eliminate duplicates Z: 43 103.926 2.662 1.132 0.920 0.976 0.762 CB 2.038 43 residues pruned to eliminate duplicates Z: 112 127.813 2.555 1.075 0.765 0.955 0.757 CB 1.894 112 residues pruned to eliminate duplicates Z: 48 92.258 2.532 1.198 0.845 0.957 0.596 CB 1.877 48 residues pruned to eliminate duplicates Z: 110 124.234 2.569 1.073 0.764 0.936 0.706 CB 1.890 110 residues pruned to eliminate duplicates Z: 109 125.221 2.565 1.060 0.774 0.954 0.713 CB 1.878 109 residues pruned to eliminate duplicates Z: 45 100.617 2.607 1.134 0.900 0.977 0.682 CA 1.994 45 residues pruned to eliminate duplicates Z: 110 127.911 2.552 1.134 0.762 0.945 0.670 CB 1.887 110 residues pruned to eliminate duplicates Z: 45 98.351 2.582 1.291 0.889 0.932 0.545 CB 1.937 45 residues pruned to eliminate duplicates Z: 112 133.615 2.554 1.185 0.765 0.955 0.685 CB 1.881 112 residues pruned to eliminate duplicates Z: 43 115.961 2.670 1.377 0.920 0.976 0.619 CB 2.035 43 residues pruned to eliminate duplicates Z: 82 110.791 2.581 1.201 0.768 0.926 0.667 CB 1.845 82 residues pruned to eliminate duplicates Z: 110 129.607 2.558 1.152 0.770 0.954 0.670 CB 1.861 110 residues pruned to eliminate duplicates Z: 110 128.805 2.565 1.119 0.761 0.954 0.651 CB 1.888 110 residues pruned to eliminate duplicates Z: 45 104.345 2.628 1.285 0.879 0.955 0.659 CB 1.990 45 residues pruned to eliminate duplicates Z: 109 125.175 2.568 1.051 0.778 0.954 0.694 CB 1.877 109 residues pruned to eliminate duplicates Z: 44 106.221 2.628 1.341 0.897 0.953 0.581 CB 1.977 44 residues pruned to eliminate duplicates Z: 111 124.267 2.550 1.122 0.761 0.936 0.682 CB 1.855 111 residues pruned to eliminate duplicates Z: 109 128.559 2.576 1.109 0.774 0.944 0.694 CB 1.892 109 residues pruned to eliminate duplicates Z: 45 103.969 2.622 1.297 0.878 0.955 0.455 CB 1.978 45 residues pruned to eliminate duplicates Z: 112 128.122 2.543 1.079 0.765 0.964 0.667 CB 1.886 112 residues pruned to eliminate duplicates Z: 110 125.369 2.561 1.121 0.763 0.945 0.633 CB 1.852 110 residues pruned to eliminate duplicates Z: 110 132.983 2.567 1.172 0.772 0.963 0.670 CB 1.865 110 residues pruned to eliminate duplicates Z: 46 106.827 2.570 1.268 0.879 1.000 0.733 CB 1.982 46 residues pruned to eliminate duplicates Z: 91 122.279 2.594 1.178 0.785 0.944 0.622 CB 1.881 91 residues pruned to eliminate duplicates Z: 111 127.897 2.560 1.089 0.769 0.955 0.700 CB 1.882 111 residues pruned to eliminate duplicates Z: 84 117.325 2.619 1.180 0.776 0.952 0.651 CB 1.857 84 residues pruned to eliminate duplicates Z: 109 121.249 2.551 1.097 0.768 0.935 0.630 CB 1.840 109 residues pruned to eliminate duplicates Z: 110 132.774 2.562 1.178 0.772 0.954 0.706 CB 1.878 110 residues pruned to eliminate duplicates Z: 42 112.951 2.670 1.403 0.912 0.976 0.585 CB 1.997 42 residues pruned to eliminate duplicates Z: 79 115.303 2.569 1.210 0.817 0.949 0.564 CB 1.840 79 residues pruned to eliminate duplicates Z: 108 121.113 2.514 1.152 0.759 0.935 0.636 CB 1.838 108 residues pruned to eliminate duplicates Z: 110 130.747 2.566 1.143 0.771 0.954 0.734 CB 1.879 110 residues pruned to eliminate duplicates Z: 110 133.292 2.560 1.222 0.773 0.945 0.661 CB 1.866 110 residues pruned to eliminate duplicates Z: 80 119.232 2.605 1.197 0.802 0.949 0.620 CB 1.897 80 residues pruned to eliminate duplicates Z: 109 128.163 2.563 1.178 0.778 0.935 0.639 CB 1.849 109 residues pruned to eliminate duplicates Z: 110 128.647 2.562 1.150 0.774 0.945 0.642 CB 1.859 110 residues pruned to eliminate duplicates Z: 110 135.417 2.563 1.173 0.780 0.963 0.642 CB 1.889 110 residues pruned to eliminate duplicates Z: 110 131.767 2.548 1.198 0.780 0.954 0.606 CB 1.845 110 residues pruned to eliminate duplicates Z: 110 129.982 2.551 1.203 0.774 0.945 0.615 CB 1.840 110 residues pruned to eliminate duplicates Z: 111 128.443 2.551 1.172 0.767 0.936 0.673 CB 1.863 111 residues pruned to eliminate duplicates Z: 65 89.404 2.528 0.989 0.723 0.969 0.797 CB 1.876 65 residues pruned to eliminate duplicates Z: 109 131.029 2.566 1.178 0.779 0.954 0.620 CB 1.850 109 residues pruned to eliminate duplicates Z: 110 133.024 2.557 1.195 0.777 0.954 0.569 CB 1.863 110 residues pruned to eliminate duplicates Z: 110 126.945 2.563 1.140 0.766 0.945 0.606 CB 1.853 110 residues pruned to eliminate duplicates Z: 65 87.238 2.532 1.014 0.701 0.969 0.766 CB 1.838 65 residues pruned to eliminate duplicates Z: 110 133.030 2.564 1.209 0.764 0.954 0.651 CB 1.866 110 residues pruned to eliminate duplicates Z: 34 67.389 2.604 1.200 0.740 0.909 0.697 CB 1.816 34 residues pruned to eliminate duplicates Z: 110 130.267 2.547 1.196 0.769 0.945 0.596 CB 1.860 110 residues pruned to eliminate duplicates Z: 68 79.062 2.457 1.037 0.701 0.925 0.701 CB 1.736 68 residues pruned to eliminate duplicates Z: 109 131.070 2.568 1.183 0.771 0.954 0.593 CB 1.856 109 residues pruned to eliminate duplicates Z: 64 84.333 2.516 1.070 0.713 0.921 0.730 CB 1.827 64 residues pruned to eliminate duplicates Z: 65 88.548 2.520 1.042 0.712 0.969 0.719 CB 1.831 65 residues pruned to eliminate duplicates Z: 35 62.571 2.587 1.160 0.704 0.941 0.676 CB 1.695 35 residues pruned to eliminate duplicates Z: 62 83.516 2.500 1.043 0.727 0.934 0.721 CB 1.826 62 residues pruned to eliminate duplicates Z: 62 88.507 2.540 1.117 0.735 0.951 0.738 CB 1.795 62 residues pruned to eliminate duplicates Z: 108 121.321 2.532 1.287 0.732 0.935 0.654 CB 1.758 108 residues pruned to eliminate duplicates Z: 108 130.515 2.543 1.300 0.760 0.935 0.626 CB 1.832 108 residues pruned to eliminate duplicates Z: 22 69.523 2.633 1.374 0.940 0.952 0.476 CB 1.770 22 residues pruned to eliminate duplicates Z: 36 43.756 2.383 1.072 0.516 0.857 0.543 CB 1.720 36 residues pruned to eliminate duplicates Z: 79 124.579 2.607 1.362 0.800 0.962 0.526 CB 1.833 79 residues pruned to eliminate duplicates Z: 35 69.365 2.551 1.297 0.722 0.941 0.588 CB 1.766 35 residues pruned to eliminate duplicates Z: 65 88.375 2.531 1.103 0.715 0.953 0.766 CB 1.793 65 residues pruned to eliminate duplicates Z: 63 90.516 2.526 1.100 0.722 0.968 0.677 CB 1.834 63 residues pruned to eliminate duplicates Z: 66 85.748 2.520 1.040 0.708 0.954 0.631 CB 1.795 66 residues pruned to eliminate duplicates Z: 68 79.984 2.483 1.054 0.685 0.940 0.716 CB 1.720 68 residues pruned to eliminate duplicates Z: 36 57.806 2.547 1.216 0.693 0.886 0.286 CB 1.638 36 residues pruned to eliminate duplicates Z: 111 131.145 2.551 1.215 0.774 0.945 0.655 CB 1.836 111 residues pruned to eliminate duplicates Z: 39 58.496 2.343 1.099 0.652 0.921 0.684 CB 1.818 39 residues pruned to eliminate duplicates Z: 112 125.085 2.492 1.206 0.743 0.964 0.550 CB 1.802 112 residues pruned to eliminate duplicates Z: 68 69.419 2.399 1.085 0.646 0.910 0.597 CB 1.625 68 residues pruned to eliminate duplicates Z: 44 72.390 2.562 1.082 0.751 0.930 0.628 CB 1.778 44 residues pruned to eliminate duplicates Z: 38 49.338 2.326 0.856 0.622 0.919 0.703 CB 1.822 38 residues pruned to eliminate duplicates Z: 43 43.222 2.250 0.818 0.598 0.905 0.619 CB 1.641 43 residues pruned to eliminate duplicates Z: 41 49.887 2.303 0.763 0.687 0.900 0.775 CB 1.819 41 residues pruned to eliminate duplicates Z: 38 46.143 2.321 0.942 0.606 0.865 0.622 CB 1.759 38 residues pruned to eliminate duplicates Z: 63 76.233 2.429 1.009 0.686 0.935 0.661 CB 1.788 63 residues pruned to eliminate duplicates Z: 33 56.772 2.377 1.034 0.691 0.938 0.750 CB 1.859 33 residues pruned to eliminate duplicates Z: 36 42.977 2.233 0.765 0.669 0.943 0.743 CB 1.673 36 residues pruned to eliminate duplicates Z: 35 50.023 2.325 0.879 0.642 0.971 0.706 CB 1.771 35 residues pruned to eliminate duplicates Z: 112 125.891 2.529 1.208 0.757 0.928 0.559 CB 1.835 112 residues pruned to eliminate duplicates Z: 34 48.352 2.326 0.953 0.623 0.909 0.727 CB 1.815 20 residues pruned to eliminate duplicates Z: 17 24.537 2.113 0.624 0.624 1.000 0.562 CB 1.591 17 residues pruned to eliminate duplicates Z: 22 46.807 2.360 1.005 0.685 0.952 0.810 CA 1.912 22 residues pruned to eliminate duplicates Z: 107 125.607 2.528 1.269 0.756 0.934 0.575 CB 1.813 107 residues pruned to eliminate duplicates Z: 42 55.102 2.383 0.968 0.632 0.902 0.707 CB 1.797 42 residues pruned to eliminate duplicates Z: 39 51.386 2.309 1.031 0.601 0.947 0.711 CB 1.703 39 residues pruned to eliminate duplicates Z: 58 62.279 2.377 1.056 0.643 0.877 0.614 CB 1.684 58 residues pruned to eliminate duplicates Z: 37 50.877 2.310 1.078 0.613 0.917 0.667 CB 1.731 37 residues pruned to eliminate duplicates Z: 42 47.236 2.336 0.947 0.614 0.854 0.683 CB 1.705 42 residues pruned to eliminate duplicates Z: 106 109.593 2.472 1.247 0.700 0.905 0.524 CB 1.774 106 residues pruned to eliminate duplicates Z: 35 60.133 2.335 1.102 0.663 0.971 0.765 CB 1.862 35 residues pruned to eliminate duplicates Z: 39 47.031 2.292 1.172 0.571 0.868 0.632 CB 1.648 39 residues pruned to eliminate duplicates Z: 36 53.361 2.316 1.124 0.635 0.914 0.657 CB 1.767 36 residues pruned to eliminate duplicates Z: 43 53.246 2.355 0.925 0.624 0.929 0.643 CB 1.737 43 residues pruned to eliminate duplicates Z: 36 54.526 2.297 1.089 0.650 0.943 0.657 CB 1.772 36 residues pruned to eliminate duplicates Z: 23 50.453 2.318 1.230 0.674 0.955 0.773 CA 1.858 23 residues pruned to eliminate duplicates Z: 39 54.177 2.341 0.903 0.658 0.921 0.658 CB 1.850 18 residues pruned to eliminate duplicates Z: 16 43.135 2.221 1.187 0.915 0.933 0.867 CB 1.737 16 residues pruned to eliminate duplicates Z: 38 50.935 2.213 1.181 0.595 0.892 0.730 CB 1.776 38 residues pruned to eliminate duplicates Z: 35 51.143 2.310 0.955 0.617 0.941 0.706 CB 1.847 32 residues pruned to eliminate duplicates 112 residues left after pruning, divided into chains as follows: A: 112 CC for partial structure against native data = 44.05 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 4 used as input for final density modification = 0.300, Contrast = 0.889, Connect. = 0.803 for dens.mod. cycle 1 = 0.300, Contrast = 1.004, Connect. = 0.824 for dens.mod. cycle 2 = 0.300, Contrast = 1.221, Connect. = 0.846 for dens.mod. cycle 3 = 0.300, Contrast = 1.249, Connect. = 0.848 for dens.mod. cycle 4 = 0.300, Contrast = 1.276, Connect. = 0.849 for dens.mod. cycle 5 = 0.300, Contrast = 1.283, Connect. = 0.850 for dens.mod. cycle 6 = 0.300, Contrast = 1.292, Connect. = 0.851 for dens.mod. cycle 7 = 0.300, Contrast = 1.294, Connect. = 0.851 for dens.mod. cycle 8 = 0.300, Contrast = 1.298, Connect. = 0.852 for dens.mod. cycle 9 = 0.300, Contrast = 1.298, Connect. = 0.852 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 4.53 - 3.56 - 3.09 - 2.80 - 2.59 - 2.44 - 2.31 - 2.21 - 2.12 - 2.05 0.765 0.837 0.803 0.767 0.699 0.623 0.601 0.555 0.417 0.358 0.872 0.958 0.919 0.885 0.818 0.720 0.690 0.642 0.481 0.416 N 1960 1963 1997 1950 2011 1876 2044 1902 2031 1831 Estimated mean FOM = 0.644 Pseudo-free CC = 68.01 % Best trace (cycle 4 with CC 44.05%) was saved as ./2hh6-2.0-parrot-noncs/2hh6-2.0-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.9 - Setup, data input and phasing 3.1 - FFTs and peak-searches 14.8 - Sphere of influence 0.2 - Rest of density modification 0.0 - Alpha-helix search 374.7 - Tripeptide search 4193.0 - Chain tracing 0.0 - NCS analysis 7.0 - B-value refinement for trace 0.3 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 00:28:32 Total time: 4594.12 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 76.9 Used memory is bytes: 27838776