null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 15:21:20 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: ./2aj6-1.9-parrot-hancs/2aj6-1.9-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./2aj6-1.9-parrot-hancs/2aj6-1.9-parrot-hancs.ins Phases from ./2aj6-1.9-parrot-hancs/2aj6-1.9-parrot-hancs.phi Native data from ./2aj6-1.9-parrot-hancs/2aj6-1.9-parrot-hancs.hkl Listing output to ./2aj6-1.9-parrot-hancs/2aj6-1.9-parrot-hancs.lst Phases output to ./2aj6-1.9-parrot-hancs/2aj6-1.9-parrot-hancs.phs Poly-Ala trace output to ./2aj6-1.9-parrot-hancs/2aj6-1.9-parrot-hancs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: I 2 2 2 Allowed origin shift code: 15 11094 Reflections read from file ./2aj6-1.9-parrot-hancs/2aj6-1.9-parrot-hancs.phi 11094 Reflections read from file ./2aj6-1.9-parrot-hancs/2aj6-1.9-parrot-hancs.hkl 11094 Unique data, highest resolution = 1.900 Angstroms Anisotropic scaling: intensities multiplied by 0.002108h^2 +0.000091k^2 -0.000338l^2 +0.000000kl +0.000000hl +0.000000hk 26 Reflections with d > 2.100 and 0 in range 2.100 > d > 1.900 added Density sharpening factor set to 0.90 Fourier grid = 64 x 128 x 36 0.000 <= z <= 0.250 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.755 = 0.300, Contrast = 0.418, Connect. = 0.700 for dens.mod. cycle 1 = 0.299, Contrast = 0.489, Connect. = 0.715 for dens.mod. cycle 2 = 0.299, Contrast = 0.551, Connect. = 0.735 for dens.mod. cycle 3 = 0.299, Contrast = 0.565, Connect. = 0.739 for dens.mod. cycle 4 = 0.299, Contrast = 0.572, Connect. = 0.744 for dens.mod. cycle 5 = 0.299, Contrast = 0.576, Connect. = 0.746 for dens.mod. cycle 6 = 0.299, Contrast = 0.579, Connect. = 0.748 for dens.mod. cycle 7 = 0.299, Contrast = 0.581, Connect. = 0.748 for dens.mod. cycle 8 = 0.299, Contrast = 0.582, Connect. = 0.749 for dens.mod. cycle 9 = 0.299, Contrast = 0.583, Connect. = 0.749 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 625 peaks > 0.5 sigma used to seed fragment search Space for about 148 unique residues taking solvent into account 131 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 23 44.561 2.194 1.156 0.878 0.955 0.636 CB 1.527 B: 17 45.077 2.314 1.125 0.927 1.000 0.625 CA 1.606 C: 20 40.963 2.223 0.831 0.934 1.000 0.895 CA 1.610 20 residues pruned to eliminate duplicates D: 19 39.035 2.189 0.895 0.932 1.000 0.889 CA 1.549 18 residues pruned to eliminate duplicates E: 20 48.205 2.222 1.277 0.956 0.947 0.895 CB 1.585 20 residues pruned to eliminate duplicates F: 29 25.012 2.002 0.888 0.509 0.893 0.679 CA 1.387 G: 20 46.339 2.250 1.289 0.919 0.947 0.842 CB 1.535 24 residues pruned to eliminate duplicates H: 16 33.029 2.183 0.744 0.934 1.000 0.933 CB 1.562 I: 20 43.546 2.265 0.973 0.942 1.000 0.842 CB 1.551 20 residues pruned to eliminate duplicates J: 33 37.463 2.060 1.189 0.681 0.906 0.562 CB 1.372 16 residues pruned to eliminate duplicates K: 19 14.715 1.843 1.085 0.443 0.722 0.500 CB 1.324 19 residues pruned to eliminate duplicates L: 18 38.842 2.222 0.953 0.905 1.000 0.765 CA 1.546 18 residues pruned to eliminate duplicates M: 17 30.535 2.149 0.743 0.933 0.938 0.938 CB 1.517 17 residues pruned to eliminate duplicates N: 18 42.633 2.208 1.252 0.930 0.941 0.471 CA 1.545 18 residues pruned to eliminate duplicates O: 19 43.116 2.169 1.122 0.920 1.000 0.944 CA 1.556 19 residues pruned to eliminate duplicates P: 18 35.597 2.033 1.090 0.936 0.941 0.706 CB 1.503 18 residues pruned to eliminate duplicates Q: 14 12.705 1.861 0.929 0.487 0.923 0.615 CB 1.077 14 residues pruned to eliminate duplicates R: 18 29.160 2.164 0.564 0.927 1.000 0.882 CA 1.463 18 residues pruned to eliminate duplicates S: 27 22.901 1.920 0.938 0.432 0.923 0.500 CB 1.403 27 residues pruned to eliminate duplicates T: 19 47.452 2.334 1.062 0.946 1.000 0.944 CB 1.608 19 residues pruned to eliminate duplicates U: 17 33.890 2.222 0.909 0.913 1.000 0.812 CA 1.414 17 residues pruned to eliminate duplicates V: 17 32.335 2.134 0.714 0.928 1.000 0.938 CB 1.548 17 residues pruned to eliminate duplicates W: 19 35.661 2.102 1.026 0.893 1.000 0.722 CA 1.418 19 residues pruned to eliminate duplicates X: 15 17.328 2.028 0.943 0.469 0.929 0.714 CB 1.307 15 residues pruned to eliminate duplicates Y: 17 36.792 2.144 1.087 0.941 0.938 0.625 CB 1.522 17 residues pruned to eliminate duplicates Z: 19 47.007 2.312 1.017 0.939 1.000 0.889 CB 1.651 19 residues pruned to eliminate duplicates Z: 20 45.588 2.219 0.998 0.944 1.000 0.684 CB 1.633 20 residues pruned to eliminate duplicates Z: 19 49.476 2.312 1.413 0.934 0.944 0.500 CB 1.544 19 residues pruned to eliminate duplicates Z: 20 36.910 2.205 0.811 0.946 0.947 0.842 CA 1.549 20 residues pruned to eliminate duplicates Z: 60 58.574 2.162 1.028 0.717 0.932 0.780 CB 1.533 52 residues pruned to eliminate duplicates Z: 17 33.343 2.151 0.699 0.939 1.000 1.000 CB 1.584 17 residues pruned to eliminate duplicates Z: 19 31.965 2.173 0.740 0.934 0.944 0.833 CA 1.471 19 residues pruned to eliminate duplicates Z: 22 29.899 1.982 0.826 0.798 1.000 0.429 CA 1.388 22 residues pruned to eliminate duplicates Z: 19 50.655 2.319 1.354 0.949 0.944 0.667 CB 1.598 19 residues pruned to eliminate duplicates Z: 19 43.482 2.148 1.148 0.904 0.944 0.444 CA 1.675 19 residues pruned to eliminate duplicates Z: 54 41.768 2.111 0.964 0.553 0.906 0.660 CB 1.451 47 residues pruned to eliminate duplicates Z: 20 44.326 2.225 0.978 0.950 1.000 0.737 CB 1.593 20 residues pruned to eliminate duplicates Z: 16 31.804 2.219 0.672 0.919 1.000 0.933 CA 1.560 16 residues pruned to eliminate duplicates Z: 20 39.116 2.080 1.050 0.891 1.000 0.474 CA 1.513 20 residues pruned to eliminate duplicates Z: 19 40.902 2.312 0.816 0.943 1.000 0.944 CB 1.591 19 residues pruned to eliminate duplicates Z: 18 32.899 2.198 0.698 0.932 1.000 0.941 CA 1.492 18 residues pruned to eliminate duplicates Z: 18 37.033 2.242 0.857 0.902 1.000 0.765 CA 1.539 18 residues pruned to eliminate duplicates Z: 19 33.367 2.010 0.976 0.924 1.000 0.333 CB 1.391 19 residues pruned to eliminate duplicates Z: 20 40.691 2.225 1.018 0.905 1.000 0.474 CB 1.479 20 residues pruned to eliminate duplicates Z: 21 46.345 2.167 1.188 0.934 1.000 0.650 CB 1.525 21 residues pruned to eliminate duplicates Z: 17 36.682 2.121 0.942 0.932 1.000 0.812 CB 1.555 17 residues pruned to eliminate duplicates Z: 18 34.961 2.097 0.883 0.944 1.000 0.882 CB 1.487 18 residues pruned to eliminate duplicates Z: 19 31.057 2.118 0.697 0.917 1.000 0.833 CA 1.438 19 residues pruned to eliminate duplicates Z: 73 56.725 2.135 1.087 0.619 0.944 0.569 CB 1.420 73 residues pruned to eliminate duplicates Z: 20 11.089 1.854 0.989 0.309 0.789 0.368 CB 1.080 20 residues pruned to eliminate duplicates Z: 20 31.750 2.064 0.654 0.883 1.000 0.842 CA 1.543 20 residues pruned to eliminate duplicates Z: 6 7.065 1.993 0.213 0.659 0.800 0.600 CA 1.410 6 residues pruned to eliminate duplicates Z: 18 41.992 2.186 1.051 0.949 1.000 0.471 CA 1.568 18 residues pruned to eliminate duplicates Z: 20 47.297 2.246 1.352 0.903 1.000 0.684 CB 1.465 20 residues pruned to eliminate duplicates Z: 51 56.249 2.165 1.002 0.768 0.960 0.660 CB 1.508 51 residues pruned to eliminate duplicates Z: 18 44.966 2.219 0.980 0.955 1.000 0.412 CB 1.707 18 residues pruned to eliminate duplicates Z: 19 40.452 2.194 0.936 0.914 1.000 0.778 CA 1.588 19 residues pruned to eliminate duplicates Z: 17 29.364 2.072 0.837 0.916 0.938 0.750 CB 1.452 17 residues pruned to eliminate duplicates Z: 18 35.532 2.202 0.816 0.933 1.000 0.765 CA 1.504 18 residues pruned to eliminate duplicates Z: 61 55.125 2.153 1.024 0.678 0.933 0.700 CB 1.485 61 residues pruned to eliminate duplicates Z: 55 36.960 2.144 0.902 0.521 0.889 0.667 CB 1.360 55 residues pruned to eliminate duplicates Z: 8 7.055 1.727 0.697 0.419 0.857 0.429 CB 1.155 8 residues pruned to eliminate duplicates Z: 11 17.554 2.048 1.061 0.509 0.900 0.600 CB 1.448 11 residues pruned to eliminate duplicates Z: 13 12.770 1.984 0.636 0.416 1.000 0.333 CB 1.241 13 residues pruned to eliminate duplicates Z: 42 48.248 2.160 1.002 0.729 0.951 0.683 CB 1.491 42 residues pruned to eliminate duplicates Z: 19 35.544 2.153 0.890 0.928 0.944 0.833 CA 1.526 19 residues pruned to eliminate duplicates Z: 9 8.437 1.966 0.633 0.450 0.625 0.375 CB 1.565 9 residues pruned to eliminate duplicates Z: 19 34.650 2.146 0.890 0.929 0.944 0.778 CA 1.492 19 residues pruned to eliminate duplicates Z: 87 56.478 2.094 1.005 0.600 0.965 0.547 CB 1.365 87 residues pruned to eliminate duplicates Z: 17 35.340 2.147 1.279 0.932 0.875 0.688 CB 1.441 17 residues pruned to eliminate duplicates Z: 24 36.230 2.098 1.061 0.821 0.957 0.304 CB 1.383 24 residues pruned to eliminate duplicates Z: 113 72.733 2.162 0.999 0.657 0.929 0.688 CB 1.480 114 residues pruned to eliminate duplicates Z: 7 5.511 1.581 -0.002 0.704 1.000 0.500 CB 1.184 Z: 63 40.406 2.123 0.791 0.533 0.903 0.645 CB 1.447 63 residues pruned to eliminate duplicates Z: 18 38.378 2.208 0.853 0.892 1.000 0.353 CB 1.635 19 residues pruned to eliminate duplicates Z: 39 24.959 1.989 0.798 0.501 0.816 0.579 CB 1.387 39 residues pruned to eliminate duplicates Z: 17 36.032 2.135 1.099 0.945 0.938 0.562 CB 1.484 17 residues pruned to eliminate duplicates Z: 19 28.972 2.141 0.553 0.922 0.944 0.778 CA 1.529 19 residues pruned to eliminate duplicates Z: 16 26.216 2.142 0.606 0.929 0.933 0.867 CB 1.475 16 residues pruned to eliminate duplicates Z: 6 7.810 1.627 0.188 0.768 1.000 0.800 CB 1.426 7 residues pruned to eliminate duplicates Z: 54 56.766 2.176 1.036 0.726 0.962 0.623 CB 1.493 54 residues pruned to eliminate duplicates Z: 18 31.134 2.076 0.768 0.939 1.000 0.706 CB 1.430 18 residues pruned to eliminate duplicates Z: 24 23.672 2.127 0.959 0.452 0.913 0.565 CB 1.362 24 residues pruned to eliminate duplicates Z: 9 13.902 1.883 0.603 0.647 1.000 0.625 CA 1.420 9 residues pruned to eliminate duplicates Z: 19 34.618 2.183 1.009 0.904 0.889 0.833 CB 1.490 19 residues pruned to eliminate duplicates Z: 32 34.434 2.015 0.784 0.721 1.000 0.742 CB 1.409 32 residues pruned to eliminate duplicates Z: 18 52.298 2.345 1.332 0.937 1.000 0.412 CB 1.615 18 residues pruned to eliminate duplicates Z: 53 56.904 2.139 1.014 0.739 0.962 0.788 CB 1.538 53 residues pruned to eliminate duplicates Z: 110 63.397 2.118 0.839 0.590 0.963 0.651 CB 1.484 60 residues pruned to eliminate duplicates Z: 16 35.589 2.185 1.146 0.934 0.933 0.533 CB 1.464 16 residues pruned to eliminate duplicates Z: 17 28.930 2.056 0.884 0.910 0.938 0.875 CB 1.413 17 residues pruned to eliminate duplicates Z: 15 9.504 1.795 0.892 0.273 0.786 0.357 CB 1.231 15 residues pruned to eliminate duplicates Z: 55 48.330 2.119 0.898 0.694 0.963 0.759 CB 1.422 55 residues pruned to eliminate duplicates Z: 21 18.099 2.016 0.801 0.471 0.950 0.500 CB 1.208 18 residues pruned to eliminate duplicates Z: 8 5.112 1.687 -0.071 0.519 0.857 0.571 CB 1.412 Z: 8 3.193 1.563 -0.225 0.429 0.857 0.571 O 1.252 8 residues pruned to eliminate duplicates Z: 14 24.106 1.966 1.228 0.910 0.846 0.538 CB 1.280 14 residues pruned to eliminate duplicates Z: 19 36.039 2.252 0.697 0.932 1.000 0.889 CB 1.552 19 residues pruned to eliminate duplicates Z: 21 11.078 1.872 0.700 0.287 0.800 0.400 CA 1.235 21 residues pruned to eliminate duplicates Z: 12 6.728 1.900 0.278 0.379 0.727 0.364 CA 1.306 12 residues pruned to eliminate duplicates Z: 7 9.361 1.965 0.003 0.791 0.833 0.667 O 1.802 Z: 16 13.560 1.867 0.812 0.365 0.867 0.600 CB 1.381 16 residues pruned to eliminate duplicates Z: 16 25.633 2.130 0.468 0.942 1.000 1.000 CB 1.468 16 residues pruned to eliminate duplicates Z: 9 3.844 1.538 0.216 0.294 0.875 0.500 CB 1.046 9 residues pruned to eliminate duplicates Z: 46 44.822 2.138 0.974 0.668 0.933 0.667 CB 1.453 46 residues pruned to eliminate duplicates Z: 36 24.934 1.986 0.795 0.483 0.943 0.686 CB 1.275 31 residues pruned to eliminate duplicates Z: 7 2.565 1.521 0.799 0.545 0.833 0.500 CB 0.439 Z: 62 53.265 2.079 0.954 0.691 0.951 0.443 CB 1.483 62 residues pruned to eliminate duplicates Z: 25 27.784 1.992 1.030 0.650 0.917 0.625 CB 1.331 25 residues pruned to eliminate duplicates Z: 18 31.970 2.096 0.868 0.909 0.941 0.824 CB 1.493 18 residues pruned to eliminate duplicates Z: 19 29.596 2.088 0.733 0.876 0.944 0.889 CA 1.483 19 residues pruned to eliminate duplicates Z: 9 6.119 1.736 0.098 0.492 0.750 0.625 CB 1.525 8 residues pruned to eliminate duplicates Z: 6 3.016 1.599 0.185 0.415 0.800 0.400 N 0.973 110 residues left after pruning, divided into chains as follows: A: 110 CC for partial structure against native data = 42.88 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.299, Contrast = 0.411, Connect. = 0.672 for dens.mod. cycle 1 = 0.299, Contrast = 0.473, Connect. = 0.703 for dens.mod. cycle 2 = 0.299, Contrast = 0.559, Connect. = 0.735 for dens.mod. cycle 3 = 0.299, Contrast = 0.564, Connect. = 0.736 for dens.mod. cycle 4 = 0.299, Contrast = 0.573, Connect. = 0.739 for dens.mod. cycle 5 = 0.299, Contrast = 0.575, Connect. = 0.741 for dens.mod. cycle 6 = 0.299, Contrast = 0.580, Connect. = 0.742 for dens.mod. cycle 7 = 0.299, Contrast = 0.581, Connect. = 0.743 for dens.mod. cycle 8 = 0.299, Contrast = 0.583, Connect. = 0.744 for dens.mod. cycle 9 = 0.299, Contrast = 0.583, Connect. = 0.745 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 690 peaks > 0.5 sigma used to seed fragment search Space for about 148 unique residues taking solvent into account 140 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 44.924 2.394 0.809 0.952 1.000 0.750 CA 1.786 B: 23 39.737 2.228 0.980 0.853 0.909 0.818 CB 1.561 C: 20 38.636 2.198 0.808 0.904 1.000 0.684 CA 1.589 19 residues pruned to eliminate duplicates D: 18 27.679 2.089 0.538 0.886 1.000 0.765 CB 1.508 E: 21 44.428 2.253 1.019 0.919 0.950 0.650 CB 1.620 23 residues pruned to eliminate duplicates F: 29 26.320 2.149 0.779 0.508 0.929 0.714 CB 1.390 G: 19 40.353 2.308 0.821 0.908 1.000 0.722 CA 1.608 19 residues pruned to eliminate duplicates H: 21 47.671 2.211 1.102 0.942 0.950 0.750 CB 1.674 21 residues pruned to eliminate duplicates I: 20 47.243 2.294 1.169 0.906 0.947 0.632 CB 1.636 20 residues pruned to eliminate duplicates J: 18 45.531 2.295 0.902 0.955 1.000 0.588 CA 1.738 18 residues pruned to eliminate duplicates K: 17 31.773 2.121 0.663 0.933 1.000 0.938 CB 1.571 18 residues pruned to eliminate duplicates L: 18 43.049 2.274 0.889 0.938 1.000 0.588 CA 1.691 18 residues pruned to eliminate duplicates M: 20 50.677 2.280 0.976 0.950 1.000 0.737 CA 1.779 21 residues pruned to eliminate duplicates N: 17 28.759 2.300 0.478 0.897 1.000 0.875 CA 1.514 17 residues pruned to eliminate duplicates O: 19 35.213 2.246 0.692 0.915 0.944 0.944 CA 1.634 19 residues pruned to eliminate duplicates P: 16 19.465 1.985 0.802 0.481 0.867 0.533 CB 1.653 16 residues pruned to eliminate duplicates Q: 18 32.027 2.032 0.822 0.934 1.000 1.000 CB 1.463 17 residues pruned to eliminate duplicates R: 19 48.261 2.382 0.833 0.940 1.000 0.833 CB 1.809 19 residues pruned to eliminate duplicates S: 20 55.210 2.293 1.189 0.929 1.000 0.737 CA 1.766 20 residues pruned to eliminate duplicates T: 21 43.317 2.193 0.906 0.907 1.000 0.800 CB 1.647 21 residues pruned to eliminate duplicates U: 16 34.283 2.231 0.933 0.935 0.933 0.600 CB 1.532 16 residues pruned to eliminate duplicates V: 19 46.078 2.348 0.848 0.954 1.000 1.000 CB 1.722 19 residues pruned to eliminate duplicates W: 21 39.457 2.172 0.896 0.907 0.950 0.750 CA 1.602 21 residues pruned to eliminate duplicates X: 20 40.076 2.158 0.803 0.913 1.000 0.579 CA 1.672 18 residues pruned to eliminate duplicates Y: 20 34.951 2.168 0.652 0.923 0.947 0.789 CA 1.661 20 residues pruned to eliminate duplicates Z: 21 38.002 2.204 0.993 0.859 0.900 0.750 CB 1.581 21 residues pruned to eliminate duplicates Z: 18 46.932 2.400 0.844 0.925 1.000 0.588 CB 1.805 18 residues pruned to eliminate duplicates Z: 20 49.859 2.297 1.065 0.934 0.947 0.684 CA 1.775 20 residues pruned to eliminate duplicates Z: 18 42.172 2.304 1.045 0.874 0.941 0.588 CA 1.678 18 residues pruned to eliminate duplicates Z: 60 50.388 2.131 0.976 0.638 0.932 0.475 CB 1.469 48 residues pruned to eliminate duplicates Z: 19 49.892 2.319 1.175 0.930 0.944 0.722 CB 1.726 19 residues pruned to eliminate duplicates Z: 20 41.976 2.178 0.860 0.919 1.000 0.632 CA 1.675 20 residues pruned to eliminate duplicates Z: 23 19.911 1.956 0.675 0.522 0.955 0.682 CB 1.327 27 residues pruned to eliminate duplicates Z: 18 31.788 2.154 0.764 0.927 0.941 0.588 CB 1.511 18 residues pruned to eliminate duplicates Z: 15 27.672 2.108 1.077 0.597 0.929 0.786 CB 1.659 13 residues pruned to eliminate duplicates Z: 18 54.353 2.433 1.149 0.945 1.000 0.706 CB 1.744 18 residues pruned to eliminate duplicates Z: 17 37.674 2.220 1.010 0.936 0.938 0.688 CB 1.568 17 residues pruned to eliminate duplicates Z: 19 46.673 2.387 0.804 0.944 1.000 0.722 CB 1.770 19 residues pruned to eliminate duplicates Z: 19 33.070 2.059 0.874 0.898 1.000 0.778 CB 1.445 19 residues pruned to eliminate duplicates Z: 13 21.115 2.042 0.699 0.849 0.917 0.833 CA 1.421 13 residues pruned to eliminate duplicates Z: 19 54.183 2.378 1.095 0.938 1.000 0.611 CB 1.784 19 residues pruned to eliminate duplicates Z: 15 20.978 2.050 0.810 0.494 1.000 0.714 CB 1.520 15 residues pruned to eliminate duplicates Z: 20 43.741 2.269 0.909 0.915 1.000 0.789 CB 1.638 20 residues pruned to eliminate duplicates Z: 19 38.525 2.229 0.853 0.931 0.944 0.833 CA 1.627 19 residues pruned to eliminate duplicates Z: 15 15.442 2.016 0.734 0.541 0.929 0.571 CB 1.222 14 residues pruned to eliminate duplicates Z: 18 37.483 2.302 0.749 0.938 1.000 0.824 CA 1.570 18 residues pruned to eliminate duplicates Z: 17 44.421 2.285 1.003 0.926 1.000 0.438 CA 1.702 17 residues pruned to eliminate duplicates Z: 18 36.556 2.263 0.695 0.899 1.000 0.824 CA 1.651 18 residues pruned to eliminate duplicates Z: 35 33.982 2.177 0.836 0.527 1.000 0.735 CB 1.419 35 residues pruned to eliminate duplicates Z: 18 29.267 2.066 0.761 0.911 0.941 0.765 CB 1.468 18 residues pruned to eliminate duplicates Z: 20 54.098 2.284 1.201 0.951 0.947 0.632 CB 1.797 20 residues pruned to eliminate duplicates Z: 17 50.238 2.428 1.019 0.929 1.000 0.750 CA 1.793 18 residues pruned to eliminate duplicates Z: 20 44.243 2.241 0.897 0.910 1.000 0.895 CA 1.693 20 residues pruned to eliminate duplicates Z: 23 24.422 2.093 0.968 0.502 0.955 0.591 CB 1.322 22 residues pruned to eliminate duplicates Z: 16 35.433 2.231 1.087 0.935 0.933 0.667 CB 1.467 16 residues pruned to eliminate duplicates Z: 14 29.139 2.157 0.836 0.661 1.000 0.769 CB 1.757 14 residues pruned to eliminate duplicates Z: 20 30.970 2.091 0.516 0.886 1.000 0.842 CA 1.617 20 residues pruned to eliminate duplicates Z: 35 30.848 2.176 0.573 0.635 0.824 0.647 CB 1.653 20 residues pruned to eliminate duplicates Z: 25 27.747 2.090 0.928 0.493 0.958 0.667 CB 1.476 25 residues pruned to eliminate duplicates Z: 53 54.929 2.216 0.815 0.718 0.981 0.635 CB 1.586 45 residues pruned to eliminate duplicates Z: 17 26.723 2.048 0.473 0.911 1.000 0.938 CB 1.569 17 residues pruned to eliminate duplicates Z: 17 30.708 2.159 0.839 0.911 0.938 0.750 CB 1.462 17 residues pruned to eliminate duplicates Z: 16 27.719 2.218 0.380 0.939 1.000 1.000 CB 1.625 16 residues pruned to eliminate duplicates Z: 61 52.079 2.201 0.808 0.711 0.917 0.650 CB 1.522 53 residues pruned to eliminate duplicates Z: 6 4.591 1.691 -0.025 0.687 0.800 0.600 CB 1.311 6 residues pruned to eliminate duplicates Z: 19 33.355 2.123 0.886 0.895 0.889 0.222 CB 1.584 19 residues pruned to eliminate duplicates Z: 19 43.377 2.236 0.838 0.897 1.000 0.278 CB 1.781 19 residues pruned to eliminate duplicates Z: 18 29.648 2.118 0.955 0.925 0.882 0.529 CB 1.381 18 residues pruned to eliminate duplicates Z: 19 32.247 2.182 0.561 0.897 1.000 0.722 CA 1.598 19 residues pruned to eliminate duplicates Z: 55 36.260 2.163 0.678 0.566 0.852 0.648 CB 1.498 67 residues pruned to eliminate duplicates Z: 18 33.798 2.092 1.067 0.946 0.941 0.529 CB 1.393 18 residues pruned to eliminate duplicates Z: 20 43.559 2.261 1.121 0.884 0.895 0.789 CB 1.683 20 residues pruned to eliminate duplicates Z: 18 34.841 2.295 0.661 0.914 0.941 0.882 CA 1.666 18 residues pruned to eliminate duplicates Z: 35 34.327 2.234 0.673 0.616 0.882 0.676 CB 1.600 35 residues pruned to eliminate duplicates Z: 11 6.318 1.971 0.389 0.285 0.700 0.400 CB 1.329 11 residues pruned to eliminate duplicates Z: 18 36.161 2.144 1.031 0.938 1.000 0.294 CB 1.400 18 residues pruned to eliminate duplicates Z: 20 54.238 2.309 1.068 0.948 1.000 0.526 CB 1.800 20 residues pruned to eliminate duplicates Z: 61 54.124 2.161 0.883 0.699 0.933 0.550 CB 1.535 61 residues pruned to eliminate duplicates Z: 18 24.415 2.126 0.465 0.883 0.941 0.824 CA 1.461 18 residues pruned to eliminate duplicates Z: 74 62.598 2.219 0.888 0.667 0.959 0.712 CB 1.564 82 residues pruned to eliminate duplicates Z: 30 20.439 1.967 0.599 0.496 0.966 0.517 CB 1.255 30 residues pruned to eliminate duplicates Z: 61 52.770 2.162 0.812 0.707 0.950 0.667 CB 1.517 61 residues pruned to eliminate duplicates Z: 23 33.859 2.147 0.797 0.770 0.955 0.773 CB 1.543 23 residues pruned to eliminate duplicates Z: 31 32.189 2.155 0.720 0.608 0.900 0.633 CA 1.590 31 residues pruned to eliminate duplicates Z: 9 14.029 1.960 0.966 0.500 0.875 0.625 CA 1.471 9 residues pruned to eliminate duplicates Z: 6 6.595 2.010 -0.028 0.719 0.800 0.600 CA 1.547 6 residues pruned to eliminate duplicates Z: 20 29.936 2.151 0.572 0.821 1.000 0.526 CA 1.538 20 residues pruned to eliminate duplicates Z: 20 40.365 2.185 0.923 0.902 0.947 0.737 CB 1.659 20 residues pruned to eliminate duplicates Z: 6 8.090 2.042 0.129 0.715 0.800 0.600 CB 1.615 6 residues pruned to eliminate duplicates Z: 21 40.042 2.144 0.985 0.910 0.950 0.850 CB 1.571 21 residues pruned to eliminate duplicates Z: 17 40.091 2.275 0.881 0.928 0.938 0.562 CA 1.749 17 residues pruned to eliminate duplicates Z: 9 12.355 1.868 0.631 0.828 1.000 0.875 CB 1.080 9 residues pruned to eliminate duplicates Z: 20 48.918 2.248 1.076 0.943 1.000 0.842 CA 1.666 20 residues pruned to eliminate duplicates Z: 59 38.025 2.073 0.707 0.536 0.897 0.672 CB 1.519 59 residues pruned to eliminate duplicates Z: 18 30.240 2.033 0.907 0.919 0.941 0.706 CB 1.416 18 residues pruned to eliminate duplicates Z: 8 5.414 1.665 0.236 0.640 0.857 0.429 CB 1.017 8 residues pruned to eliminate duplicates Z: 10 15.724 2.007 0.780 0.509 1.000 0.778 CB 1.454 10 residues pruned to eliminate duplicates Z: 21 20.296 2.033 0.862 0.499 0.850 0.650 CB 1.411 21 residues pruned to eliminate duplicates Z: 11 11.368 1.974 0.448 0.504 1.000 0.700 CB 1.252 11 residues pruned to eliminate duplicates Z: 16 31.187 2.137 0.613 0.939 1.000 0.933 CB 1.623 16 residues pruned to eliminate duplicates Z: 18 28.583 2.126 0.482 0.944 1.000 0.941 CB 1.523 18 residues pruned to eliminate duplicates Z: 8 6.554 1.844 -0.350 0.799 1.000 0.714 O 1.590 Z: 57 45.061 2.202 0.762 0.565 0.946 0.714 CB 1.539 57 residues pruned to eliminate duplicates Z: 19 46.624 2.225 1.078 0.903 1.000 0.389 CB 1.694 19 residues pruned to eliminate duplicates Z: 88 54.047 2.135 0.814 0.629 0.908 0.575 CB 1.460 86 residues pruned to eliminate duplicates Z: 60 52.532 2.139 0.875 0.682 0.949 0.508 CB 1.519 60 residues pruned to eliminate duplicates Z: 20 37.044 2.238 0.831 0.901 0.947 0.789 CB 1.563 20 residues pruned to eliminate duplicates Z: 18 53.760 2.370 1.190 0.921 1.000 0.588 CB 1.768 18 residues pruned to eliminate duplicates Z: 88 64.462 2.178 0.936 0.653 0.977 0.667 CB 1.455 89 residues pruned to eliminate duplicates Z: 6 2.794 1.748 -0.411 0.432 1.000 0.400 O 1.303 Z: 19 17.787 2.114 0.667 0.482 0.833 0.611 CB 1.454 19 residues pruned to eliminate duplicates Z: 18 38.105 2.291 0.717 0.950 1.000 0.941 CA 1.620 18 residues pruned to eliminate duplicates Z: 64 51.064 2.140 0.848 0.659 0.937 0.571 CB 1.499 64 residues pruned to eliminate duplicates Z: 8 13.459 1.891 0.403 0.817 1.000 1.000 CA 1.456 8 residues pruned to eliminate duplicates Z: 20 44.747 2.282 0.777 0.938 1.000 0.895 CB 1.760 20 residues pruned to eliminate duplicates Z: 27 28.226 2.211 0.477 0.694 0.885 0.808 CA 1.604 27 residues pruned to eliminate duplicates Z: 7 5.180 1.706 0.223 0.490 0.833 0.333 CB 1.229 7 residues pruned to eliminate duplicates Z: 18 14.244 1.980 0.654 0.354 0.765 0.471 CB 1.615 18 residues pruned to eliminate duplicates Z: 8 6.187 1.790 -0.094 0.457 1.000 0.714 CB 1.505 5 residues pruned to eliminate duplicates Z: 41 26.996 2.057 0.819 0.426 0.900 0.575 CB 1.368 41 residues pruned to eliminate duplicates Z: 6 3.999 1.482 0.357 0.385 0.800 0.600 CB 1.257 4 residues pruned to eliminate duplicates Z: 17 17.633 2.035 0.833 0.500 0.812 0.500 CB 1.454 17 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 7.374 1.805 0.701 0.457 0.800 0.600 CA 1.403 6 residues pruned to eliminate duplicates Z: 38 33.649 2.113 0.881 0.539 0.946 0.784 CB 1.416 38 residues pruned to eliminate duplicates Z: 110 70.694 2.206 0.867 0.638 0.945 0.679 CB 1.529 55 residues pruned to eliminate duplicates Z: 8 6.502 1.665 0.535 0.443 1.000 0.143 CB 1.020 8 residues pruned to eliminate duplicates Z: 62 49.729 2.165 0.866 0.574 0.967 0.721 CB 1.518 60 residues pruned to eliminate duplicates Z: 7 6.305 1.867 -0.140 0.714 1.000 0.667 CB 1.322 7 residues pruned to eliminate duplicates Z: 36 30.114 2.062 0.733 0.587 0.857 0.657 CB 1.529 36 residues pruned to eliminate duplicates Z: 37 38.279 2.210 0.634 0.614 0.944 0.750 CB 1.680 37 residues pruned to eliminate duplicates Z: 108 68.434 2.217 0.776 0.618 0.944 0.636 CB 1.593 108 residues pruned to eliminate duplicates Z: 89 61.245 2.166 0.817 0.640 0.943 0.670 CB 1.543 89 residues pruned to eliminate duplicates Z: 29 40.851 2.233 0.840 0.660 1.000 0.679 CA 1.619 29 residues pruned to eliminate duplicates Z: 84 63.573 2.200 0.928 0.622 0.964 0.723 CB 1.521 61 residues pruned to eliminate duplicates Z: 15 29.161 2.352 0.447 0.944 1.000 0.929 CA 1.586 15 residues pruned to eliminate duplicates Z: 96 59.829 2.179 0.834 0.632 0.916 0.674 CB 1.481 96 residues pruned to eliminate duplicates Z: 29 34.318 2.250 0.755 0.619 0.857 0.607 CA 1.713 29 residues pruned to eliminate duplicates Z: 50 36.652 2.115 0.818 0.568 0.878 0.571 CB 1.452 50 residues pruned to eliminate duplicates Z: 44 32.861 2.104 0.746 0.516 0.860 0.581 CB 1.560 44 residues pruned to eliminate duplicates Z: 58 51.918 2.191 0.951 0.653 0.877 0.614 CB 1.591 58 residues pruned to eliminate duplicates Z: 109 65.044 2.180 0.892 0.600 0.907 0.685 CB 1.521 84 residues pruned to eliminate duplicates Z: 19 38.340 2.257 0.838 0.903 1.000 0.778 CA 1.553 19 residues pruned to eliminate duplicates Z: 72 62.513 2.177 0.897 0.745 0.930 0.676 CB 1.552 72 residues pruned to eliminate duplicates Z: 110 69.888 2.209 0.890 0.639 0.927 0.651 CB 1.519 110 residues pruned to eliminate duplicates Z: 22 33.724 2.264 0.822 0.737 0.857 0.714 CB 1.682 22 residues pruned to eliminate duplicates Z: 32 32.605 2.143 0.779 0.580 0.903 0.548 CB 1.576 32 residues pruned to eliminate duplicates Z: 64 46.226 2.169 0.828 0.560 0.921 0.587 CB 1.506 64 residues pruned to eliminate duplicates Z: 82 62.442 2.209 0.905 0.672 0.914 0.617 CB 1.540 82 residues pruned to eliminate duplicates Z: 23 31.370 2.110 0.938 0.687 0.864 0.364 CB 1.595 23 residues pruned to eliminate duplicates Z: 31 35.959 2.178 0.932 0.583 0.900 0.300 CB 1.600 31 residues pruned to eliminate duplicates Z: 31 34.343 2.189 0.986 0.591 0.833 0.667 CB 1.586 31 residues pruned to eliminate duplicates Z: 65 45.966 2.149 0.902 0.548 0.922 0.578 CB 1.455 65 residues pruned to eliminate duplicates Z: 61 48.443 2.173 0.748 0.667 0.900 0.733 CB 1.567 61 residues pruned to eliminate duplicates Z: 55 48.082 2.157 0.929 0.649 0.907 0.537 CB 1.508 55 residues pruned to eliminate duplicates Z: 63 53.428 2.127 0.895 0.674 0.952 0.597 CB 1.507 63 residues pruned to eliminate duplicates Z: 54 53.751 2.200 0.834 0.714 0.962 0.717 CB 1.567 54 residues pruned to eliminate duplicates Z: 54 55.761 2.228 0.838 0.709 0.981 0.698 CB 1.577 54 residues pruned to eliminate duplicates Z: 63 57.637 2.184 0.853 0.694 0.968 0.710 CB 1.566 63 residues pruned to eliminate duplicates Z: 51 58.633 2.230 0.926 0.739 0.960 0.800 CB 1.624 51 residues pruned to eliminate duplicates Z: 54 52.550 2.183 0.839 0.706 0.962 0.792 CB 1.550 54 residues pruned to eliminate duplicates Z: 53 54.552 2.211 0.901 0.714 0.962 0.692 CB 1.541 53 residues pruned to eliminate duplicates Z: 62 49.811 2.095 0.907 0.649 0.934 0.656 CB 1.487 62 residues pruned to eliminate duplicates Z: 75 65.346 2.224 0.902 0.661 0.973 0.689 CB 1.589 75 residues pruned to eliminate duplicates Z: 32 43.059 2.150 0.994 0.714 0.968 0.710 CB 1.536 32 residues pruned to eliminate duplicates Z: 53 55.412 2.219 0.878 0.736 0.923 0.712 CB 1.616 53 residues pruned to eliminate duplicates Z: 54 55.092 2.179 0.904 0.717 0.943 0.698 CB 1.589 54 residues pruned to eliminate duplicates Z: 60 60.087 2.222 0.979 0.690 0.949 0.644 CB 1.575 60 residues pruned to eliminate duplicates Z: 53 56.562 2.211 0.848 0.713 0.981 0.712 CB 1.613 53 residues pruned to eliminate duplicates Z: 56 47.521 2.149 0.802 0.680 0.945 0.673 CB 1.484 56 residues pruned to eliminate duplicates Z: 60 55.270 2.174 0.924 0.707 0.898 0.695 CB 1.587 60 residues pruned to eliminate duplicates Z: 53 56.144 2.210 0.875 0.716 0.962 0.769 CB 1.607 53 residues pruned to eliminate duplicates Z: 60 59.271 2.226 0.920 0.701 0.949 0.712 CB 1.584 60 residues pruned to eliminate duplicates Z: 53 54.713 2.208 0.848 0.719 0.942 0.673 CB 1.619 53 residues pruned to eliminate duplicates Z: 53 56.392 2.199 0.856 0.729 1.000 0.692 CB 1.559 53 residues pruned to eliminate duplicates Z: 55 56.271 2.179 0.889 0.714 0.981 0.704 CB 1.561 55 residues pruned to eliminate duplicates Z: 59 48.976 2.136 0.799 0.662 0.948 0.690 CB 1.520 59 residues pruned to eliminate duplicates Z: 64 56.189 2.124 0.917 0.681 0.968 0.651 CB 1.521 64 residues pruned to eliminate duplicates Z: 60 47.975 2.116 0.866 0.654 0.932 0.678 CB 1.471 60 residues pruned to eliminate duplicates Z: 53 58.710 2.226 0.959 0.737 0.962 0.750 CB 1.570 53 residues pruned to eliminate duplicates Z: 59 57.209 2.207 0.897 0.712 0.948 0.552 CB 1.560 59 residues pruned to eliminate duplicates Z: 54 50.431 2.158 0.789 0.695 0.962 0.679 CB 1.560 54 residues pruned to eliminate duplicates Z: 60 57.047 2.203 0.868 0.691 0.983 0.492 CB 1.542 60 residues pruned to eliminate duplicates Z: 59 59.425 2.206 1.009 0.717 0.948 0.517 CB 1.525 59 residues pruned to eliminate duplicates Z: 61 58.425 2.175 0.955 0.695 0.967 0.567 CB 1.535 61 residues pruned to eliminate duplicates Z: 60 59.469 2.202 0.910 0.715 0.983 0.678 CB 1.542 60 residues pruned to eliminate duplicates Z: 52 62.387 2.225 1.091 0.727 0.980 0.627 CB 1.562 52 residues pruned to eliminate duplicates Z: 60 61.999 2.211 1.060 0.688 0.949 0.695 CB 1.572 60 residues pruned to eliminate duplicates Z: 53 59.782 2.222 0.958 0.723 0.981 0.596 CB 1.589 53 residues pruned to eliminate duplicates Z: 53 61.429 2.208 1.066 0.726 0.981 0.481 CB 1.554 53 residues pruned to eliminate duplicates Z: 55 56.110 2.165 1.043 0.704 0.963 0.611 CB 1.489 55 residues pruned to eliminate duplicates Z: 63 57.309 2.165 1.051 0.667 0.919 0.581 CB 1.529 63 residues pruned to eliminate duplicates Z: 54 57.079 2.192 1.003 0.715 0.943 0.660 CB 1.558 54 residues pruned to eliminate duplicates Z: 77 63.008 2.185 0.991 0.638 0.934 0.658 CB 1.563 77 residues pruned to eliminate duplicates Z: 60 64.684 2.214 1.097 0.712 0.966 0.593 CB 1.549 60 residues pruned to eliminate duplicates Z: 31 39.392 2.145 0.932 0.692 0.967 0.600 CB 1.505 31 residues pruned to eliminate duplicates Z: 62 60.335 2.171 1.057 0.684 0.967 0.639 CB 1.510 62 residues pruned to eliminate duplicates Z: 71 52.702 2.136 0.838 0.640 0.914 0.529 CB 1.539 71 residues pruned to eliminate duplicates Z: 53 57.469 2.213 0.962 0.720 0.962 0.577 CB 1.564 53 residues pruned to eliminate duplicates Z: 60 59.829 2.193 1.037 0.682 0.966 0.492 CB 1.526 60 residues pruned to eliminate duplicates Z: 112 77.933 2.208 0.937 0.651 0.964 0.613 CB 1.558 110 residues pruned to eliminate duplicates Z: 8 5.197 1.292 0.865 0.338 0.857 0.286 C 1.135 8 residues pruned to eliminate duplicates Z: 25 24.607 2.048 1.008 0.495 0.917 0.667 CB 1.339 25 residues pruned to eliminate duplicates Z: 26 28.952 2.055 0.911 0.552 0.920 0.640 CB 1.523 26 residues pruned to eliminate duplicates Z: 18 24.540 2.196 0.774 0.543 0.941 0.647 CB 1.556 18 residues pruned to eliminate duplicates Z: 19 27.828 2.153 0.917 0.566 1.000 0.722 CB 1.491 19 residues pruned to eliminate duplicates Z: 61 39.606 2.129 0.719 0.549 0.900 0.650 CB 1.480 61 residues pruned to eliminate duplicates Z: 24 25.410 2.170 0.645 0.527 0.957 0.696 CB 1.512 24 residues pruned to eliminate duplicates Z: 14 27.468 2.196 0.930 0.608 0.923 0.692 CA 1.758 14 residues pruned to eliminate duplicates Z: 47 47.646 2.158 1.081 0.658 0.957 0.717 CB 1.412 47 residues pruned to eliminate duplicates Z: 21 22.937 1.994 0.799 0.513 0.900 0.550 CB 1.569 21 residues pruned to eliminate duplicates Z: 76 64.832 2.194 1.032 0.676 0.947 0.613 CB 1.509 76 residues pruned to eliminate duplicates Z: 18 27.217 2.230 0.927 0.529 1.000 0.706 CB 1.493 18 residues pruned to eliminate duplicates Z: 18 24.821 2.161 1.038 0.520 0.882 0.529 CB 1.519 18 residues pruned to eliminate duplicates Z: 25 29.972 2.153 0.821 0.583 1.000 0.750 CB 1.441 25 residues pruned to eliminate duplicates Z: 21 14.522 2.038 0.766 0.452 0.750 0.600 CB 1.264 21 residues pruned to eliminate duplicates Z: 15 22.065 2.132 0.748 0.553 0.929 0.571 CB 1.617 15 residues pruned to eliminate duplicates Z: 37 32.564 2.110 0.831 0.546 1.000 0.667 CB 1.343 37 residues pruned to eliminate duplicates Z: 32 23.878 2.081 0.739 0.477 0.903 0.516 CB 1.343 32 residues pruned to eliminate duplicates Z: 36 30.075 2.135 0.841 0.491 0.914 0.657 CB 1.427 36 residues pruned to eliminate duplicates Z: 31 30.285 2.112 0.835 0.510 0.967 0.633 CB 1.461 31 residues pruned to eliminate duplicates Z: 31 23.555 2.097 0.762 0.447 0.900 0.567 CB 1.366 31 residues pruned to eliminate duplicates Z: 89 62.197 2.153 0.936 0.637 0.955 0.591 CB 1.467 89 residues pruned to eliminate duplicates Z: 37 28.006 2.100 0.709 0.471 0.917 0.694 CB 1.461 37 residues pruned to eliminate duplicates 109 residues left after pruning, divided into chains as follows: A: 109 CC for partial structure against native data = 45.55 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.299, Contrast = 0.413, Connect. = 0.675 for dens.mod. cycle 1 = 0.299, Contrast = 0.469, Connect. = 0.705 for dens.mod. cycle 2 = 0.299, Contrast = 0.556, Connect. = 0.737 for dens.mod. cycle 3 = 0.299, Contrast = 0.561, Connect. = 0.738 for dens.mod. cycle 4 = 0.299, Contrast = 0.570, Connect. = 0.739 for dens.mod. cycle 5 = 0.299, Contrast = 0.572, Connect. = 0.741 for dens.mod. cycle 6 = 0.299, Contrast = 0.577, Connect. = 0.742 for dens.mod. cycle 7 = 0.299, Contrast = 0.578, Connect. = 0.743 for dens.mod. cycle 8 = 0.299, Contrast = 0.581, Connect. = 0.743 for dens.mod. cycle 9 = 0.299, Contrast = 0.580, Connect. = 0.744 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 711 peaks > 0.5 sigma used to seed fragment search Space for about 148 unique residues taking solvent into account 153 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 20 34.672 2.126 0.930 0.856 1.000 0.684 CA 1.430 B: 25 25.048 2.154 0.620 0.486 0.917 0.750 CB 1.620 C: 18 43.122 2.348 0.891 0.936 0.941 0.765 CA 1.743 20 residues pruned to eliminate duplicates D: 18 38.641 2.327 0.661 0.948 1.000 0.765 CA 1.674 18 residues pruned to eliminate duplicates E: 20 47.028 2.286 1.082 0.923 0.947 0.789 CB 1.681 F: 19 44.557 2.237 0.852 0.916 1.000 0.778 CB 1.790 19 residues pruned to eliminate duplicates G: 17 29.088 2.181 0.607 0.931 0.938 0.938 CB 1.546 H: 20 54.041 2.265 1.179 0.952 1.000 0.684 CB 1.731 20 residues pruned to eliminate duplicates I: 18 46.393 2.356 0.875 0.950 1.000 0.941 CA 1.756 18 residues pruned to eliminate duplicates J: 20 48.976 2.288 0.937 0.945 1.000 0.842 CA 1.754 20 residues pruned to eliminate duplicates K: 17 47.762 2.398 0.978 0.948 1.000 0.562 CB 1.738 17 residues pruned to eliminate duplicates L: 18 45.334 2.398 0.760 0.956 1.000 0.941 CA 1.789 18 residues pruned to eliminate duplicates M: 20 36.979 2.228 0.705 0.931 1.000 0.947 CA 1.561 20 residues pruned to eliminate duplicates N: 23 43.315 2.226 0.880 0.867 1.000 0.773 CA 1.615 23 residues pruned to eliminate duplicates O: 22 44.880 2.146 0.933 0.937 1.000 0.762 CB 1.642 21 residues pruned to eliminate duplicates P: 19 52.550 2.386 0.993 0.950 1.000 0.556 CB 1.796 19 residues pruned to eliminate duplicates Q: 61 59.270 2.165 1.034 0.719 0.950 0.450 CB 1.500 38 residues pruned to eliminate duplicates R: 17 29.287 2.083 0.556 0.922 1.000 0.812 CB 1.589 17 residues pruned to eliminate duplicates S: 19 44.367 2.251 0.909 0.901 1.000 0.444 CB 1.737 19 residues pruned to eliminate duplicates T: 19 39.224 2.285 0.705 0.917 1.000 0.944 CA 1.675 19 residues pruned to eliminate duplicates U: 16 20.789 2.000 0.862 0.491 0.933 0.600 CA 1.558 15 residues pruned to eliminate duplicates V: 16 29.847 2.230 0.691 0.921 0.933 0.667 CB 1.541 16 residues pruned to eliminate duplicates W: 20 46.272 2.300 1.027 0.927 0.947 0.632 CA 1.684 29 residues pruned to eliminate duplicates X: 19 27.464 1.942 0.646 0.905 1.000 0.889 CB 1.441 19 residues pruned to eliminate duplicates Y: 20 35.834 2.172 0.861 0.882 1.000 0.947 CA 1.472 20 residues pruned to eliminate duplicates Z: 21 44.663 2.175 0.913 0.934 1.000 0.700 CA 1.673 21 residues pruned to eliminate duplicates Z: 19 30.992 1.965 0.776 0.947 1.000 0.500 CB 1.446 19 residues pruned to eliminate duplicates Z: 18 31.349 2.254 0.509 0.881 1.000 0.941 CA 1.618 18 residues pruned to eliminate duplicates Z: 20 44.959 2.270 0.930 0.928 1.000 0.737 CB 1.648 20 residues pruned to eliminate duplicates Z: 11 15.683 2.014 0.905 0.552 0.900 0.700 CB 1.366 11 residues pruned to eliminate duplicates Z: 18 33.678 2.084 0.855 0.930 1.000 0.765 CB 1.478 18 residues pruned to eliminate duplicates Z: 19 36.315 2.262 0.831 0.883 0.944 0.667 CA 1.583 19 residues pruned to eliminate duplicates Z: 16 35.565 2.251 0.874 0.924 0.933 0.667 CB 1.637 16 residues pruned to eliminate duplicates Z: 23 42.663 2.217 0.956 0.859 0.955 0.636 CB 1.616 23 residues pruned to eliminate duplicates Z: 17 46.538 2.292 1.059 0.912 1.000 0.250 CA 1.746 17 residues pruned to eliminate duplicates Z: 20 50.153 2.285 1.081 0.954 1.000 0.737 CB 1.664 20 residues pruned to eliminate duplicates Z: 20 51.443 2.300 1.048 0.962 1.000 0.789 CA 1.714 20 residues pruned to eliminate duplicates Z: 18 47.043 2.369 0.843 0.961 1.000 0.765 CB 1.789 18 residues pruned to eliminate duplicates Z: 18 35.719 2.298 0.632 0.948 1.000 1.000 CA 1.596 18 residues pruned to eliminate duplicates Z: 9 16.777 2.095 0.820 0.647 1.000 0.625 CB 1.356 9 residues pruned to eliminate duplicates Z: 23 47.352 2.227 1.012 0.879 1.000 0.636 CB 1.634 20 residues pruned to eliminate duplicates Z: 18 34.374 2.088 0.914 0.921 1.000 0.588 CB 1.468 18 residues pruned to eliminate duplicates Z: 18 43.697 2.286 1.015 0.941 0.941 0.529 CB 1.696 18 residues pruned to eliminate duplicates Z: 20 49.801 2.298 0.934 0.951 1.000 0.421 CB 1.772 20 residues pruned to eliminate duplicates Z: 32 23.561 2.029 0.630 0.473 0.903 0.613 CB 1.456 31 residues pruned to eliminate duplicates Z: 16 38.846 2.215 1.077 0.926 1.000 0.600 CB 1.529 16 residues pruned to eliminate duplicates Z: 24 27.964 2.167 0.794 0.517 0.957 0.696 CB 1.542 25 residues pruned to eliminate duplicates Z: 18 45.155 2.334 1.005 0.952 1.000 0.294 CB 1.612 18 residues pruned to eliminate duplicates Z: 53 48.768 2.159 0.823 0.725 0.904 0.654 CB 1.552 47 residues pruned to eliminate duplicates Z: 89 58.915 2.115 0.805 0.643 0.977 0.557 CB 1.473 89 residues pruned to eliminate duplicates Z: 19 31.714 2.233 0.549 0.934 0.944 0.833 CA 1.596 19 residues pruned to eliminate duplicates Z: 18 34.101 2.024 0.944 0.930 0.941 0.765 CB 1.563 18 residues pruned to eliminate duplicates Z: 18 28.014 2.264 0.435 0.915 0.941 0.941 CA 1.571 18 residues pruned to eliminate duplicates Z: 10 22.672 2.044 1.085 0.634 1.000 1.000 CB 1.564 10 residues pruned to eliminate duplicates Z: 20 50.674 2.270 1.064 0.933 1.000 0.684 CA 1.733 20 residues pruned to eliminate duplicates Z: 51 42.088 2.191 0.683 0.582 0.920 0.680 CB 1.622 44 residues pruned to eliminate duplicates Z: 75 61.676 2.198 0.835 0.656 0.973 0.622 CB 1.581 76 residues pruned to eliminate duplicates Z: 107 69.337 2.211 0.760 0.650 0.943 0.679 CB 1.596 54 residues pruned to eliminate duplicates Z: 6 7.273 2.047 0.200 0.630 0.800 0.400 CA 1.465 6 residues pruned to eliminate duplicates Z: 110 67.154 2.205 0.755 0.628 0.954 0.688 CB 1.544 85 residues pruned to eliminate duplicates Z: 18 28.584 2.078 0.696 0.918 0.941 0.706 CB 1.473 18 residues pruned to eliminate duplicates Z: 31 28.311 2.065 0.654 0.521 0.967 0.600 CB 1.534 31 residues pruned to eliminate duplicates Z: 15 16.031 1.855 0.769 0.488 0.929 0.571 C 1.423 15 residues pruned to eliminate duplicates Z: 20 45.916 2.208 0.973 0.919 1.000 0.263 CA 1.704 20 residues pruned to eliminate duplicates Z: 19 37.102 2.024 1.100 0.880 1.000 0.611 CB 1.491 19 residues pruned to eliminate duplicates Z: 19 35.712 2.244 0.767 0.901 0.944 0.833 CA 1.605 19 residues pruned to eliminate duplicates Z: 18 26.034 2.089 0.629 0.890 0.941 0.706 CA 1.418 18 residues pruned to eliminate duplicates Z: 112 73.115 2.213 0.841 0.642 0.946 0.667 CB 1.577 112 residues pruned to eliminate duplicates Z: 6 7.257 1.975 0.266 0.657 0.800 0.600 CB 1.402 6 residues pruned to eliminate duplicates Z: 52 54.688 2.225 0.814 0.741 0.941 0.647 CB 1.624 52 residues pruned to eliminate duplicates Z: 15 26.866 2.245 0.401 0.942 1.000 0.929 CA 1.582 15 residues pruned to eliminate duplicates Z: 19 42.821 2.185 1.128 0.854 0.944 0.333 CB 1.697 19 residues pruned to eliminate duplicates Z: 17 36.263 2.144 1.054 0.916 0.938 0.500 CB 1.551 17 residues pruned to eliminate duplicates Z: 19 39.712 2.233 0.757 0.891 1.000 0.778 CA 1.715 19 residues pruned to eliminate duplicates Z: 6 10.168 1.963 0.538 0.575 1.000 0.600 CA 1.401 6 residues pruned to eliminate duplicates Z: 17 39.806 2.164 1.087 0.949 1.000 0.500 CB 1.521 17 residues pruned to eliminate duplicates Z: 10 9.877 1.720 0.618 0.858 0.778 0.778 CA 1.119 10 residues pruned to eliminate duplicates Z: 19 34.545 2.078 0.831 0.911 1.000 0.722 CA 1.517 19 residues pruned to eliminate duplicates Z: 18 48.275 2.402 1.036 0.932 0.941 0.176 CB 1.776 18 residues pruned to eliminate duplicates Z: 23 44.740 2.248 0.899 0.856 1.000 0.500 CB 1.648 23 residues pruned to eliminate duplicates Z: 107 61.007 2.168 0.745 0.615 0.906 0.632 CB 1.551 107 residues pruned to eliminate duplicates Z: 27 25.879 2.133 0.608 0.492 0.962 0.654 CB 1.551 27 residues pruned to eliminate duplicates Z: 18 35.547 2.299 0.630 0.944 1.000 0.647 CA 1.593 18 residues pruned to eliminate duplicates Z: 49 33.270 2.101 0.724 0.529 0.833 0.646 CB 1.545 49 residues pruned to eliminate duplicates Z: 23 35.548 2.204 0.638 0.851 0.955 0.682 CA 1.628 23 residues pruned to eliminate duplicates Z: 16 36.415 2.194 1.334 0.932 0.933 0.333 CB 1.374 16 residues pruned to eliminate duplicates Z: 10 9.667 1.816 0.752 0.511 0.778 0.556 CB 1.288 10 residues pruned to eliminate duplicates Z: 19 42.099 2.358 0.687 0.924 1.000 0.778 CA 1.752 19 residues pruned to eliminate duplicates Z: 17 34.080 2.194 0.740 0.939 1.000 0.812 CB 1.551 17 residues pruned to eliminate duplicates Z: 18 47.614 2.320 1.079 0.947 0.941 0.235 CB 1.759 18 residues pruned to eliminate duplicates Z: 35 26.415 2.073 0.646 0.551 0.882 0.706 CB 1.431 35 residues pruned to eliminate duplicates Z: 12 23.000 2.166 0.734 0.753 1.000 1.000 CB 1.474 12 residues pruned to eliminate duplicates Z: 15 22.959 1.986 1.013 0.633 0.929 0.643 CB 1.459 15 residues pruned to eliminate duplicates Z: 18 31.648 2.245 0.639 0.902 0.941 0.647 CA 1.580 18 residues pruned to eliminate duplicates Z: 23 24.573 2.088 0.795 0.551 0.955 0.727 CB 1.393 23 residues pruned to eliminate duplicates Z: 69 48.265 2.073 0.777 0.651 0.926 0.544 CB 1.490 69 residues pruned to eliminate duplicates Z: 110 72.557 2.201 0.809 0.654 0.954 0.624 CB 1.585 110 residues pruned to eliminate duplicates Z: 35 30.777 2.082 0.883 0.615 0.853 0.529 CB 1.416 35 residues pruned to eliminate duplicates Z: 8 19.004 2.102 0.568 0.837 1.000 0.857 CA 1.630 8 residues pruned to eliminate duplicates Z: 13 7.456 1.653 0.411 0.252 0.917 0.583 CB 1.338 Z: 64 47.019 2.204 0.724 0.565 0.937 0.651 CB 1.564 64 residues pruned to eliminate duplicates Z: 12 14.817 1.947 0.945 0.531 0.909 0.727 CB 1.258 12 residues pruned to eliminate duplicates Z: 6 4.573 1.753 0.124 0.614 0.800 0.800 CB 1.164 Z: 30 27.473 2.106 0.722 0.477 0.966 0.690 CB 1.491 30 residues pruned to eliminate duplicates Z: 20 34.987 2.261 0.671 0.892 0.947 0.895 CA 1.611 20 residues pruned to eliminate duplicates Z: 54 51.957 2.164 0.841 0.698 0.962 0.736 CB 1.554 54 residues pruned to eliminate duplicates Z: 20 45.001 2.225 1.023 0.926 1.000 0.737 CA 1.608 20 residues pruned to eliminate duplicates Z: 108 71.113 2.181 0.754 0.655 0.972 0.692 CB 1.601 108 residues pruned to eliminate duplicates Z: 18 33.815 2.020 0.985 0.907 0.941 0.765 CB 1.545 18 residues pruned to eliminate duplicates Z: 7 3.995 1.843 0.165 0.411 0.667 0.500 CB 1.250 7 residues pruned to eliminate duplicates Z: 88 64.649 2.166 0.858 0.630 0.966 0.678 CB 1.579 80 residues pruned to eliminate duplicates Z: 17 30.677 2.077 1.025 0.934 0.938 0.812 CB 1.357 17 residues pruned to eliminate duplicates Z: 6 2.330 1.604 0.900 0.494 0.600 0.600 N 0.573 Z: 24 26.656 1.973 0.835 0.630 0.957 0.522 CB 1.421 24 residues pruned to eliminate duplicates Z: 84 60.609 2.199 0.782 0.671 0.904 0.639 CB 1.605 84 residues pruned to eliminate duplicates Z: 18 27.936 2.030 0.663 0.932 1.000 0.765 CB 1.402 18 residues pruned to eliminate duplicates Z: 6 7.183 1.893 0.101 0.741 1.000 0.600 CA 1.242 6 residues pruned to eliminate duplicates Z: 6 4.325 1.858 -0.124 0.669 0.800 0.800 CB 1.272 6 residues pruned to eliminate duplicates Z: 12 6.897 1.676 0.236 0.302 1.000 0.455 CB 1.252 12 residues pruned to eliminate duplicates Z: 16 24.632 2.154 0.840 0.863 0.733 0.400 CB 1.606 16 residues pruned to eliminate duplicates Z: 17 36.481 2.272 0.961 0.912 0.875 0.375 CA 1.657 17 residues pruned to eliminate duplicates Z: 19 10.166 1.729 0.577 0.493 0.778 0.556 CB 1.138 19 residues pruned to eliminate duplicates Z: 8 8.791 2.013 0.270 0.481 0.857 0.571 CA 1.546 8 residues pruned to eliminate duplicates Z: 17 36.011 2.166 1.017 0.930 0.938 0.438 CB 1.537 17 residues pruned to eliminate duplicates Z: 13 18.183 2.016 0.491 0.800 1.000 0.500 CA 1.342 13 residues pruned to eliminate duplicates Z: 17 36.954 2.096 0.964 0.924 1.000 0.812 CB 1.576 17 residues pruned to eliminate duplicates Z: 16 41.884 2.264 0.992 0.922 1.000 0.200 CB 1.686 16 residues pruned to eliminate duplicates Z: 43 31.786 2.123 0.778 0.492 0.905 0.571 CB 1.448 43 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 61 62.784 2.191 1.023 0.718 0.983 0.667 CB 1.526 60 residues pruned to eliminate duplicates Z: 7 7.719 1.562 0.858 0.447 1.000 0.333 CB 1.147 7 residues pruned to eliminate duplicates Z: 30 31.113 2.144 0.819 0.507 0.966 0.621 CB 1.523 30 residues pruned to eliminate duplicates Z: 65 40.756 2.084 0.657 0.522 0.938 0.594 CB 1.540 65 residues pruned to eliminate duplicates Z: 30 25.314 2.098 0.701 0.471 0.897 0.655 CB 1.513 30 residues pruned to eliminate duplicates Z: 108 70.299 2.213 0.760 0.635 0.953 0.673 CB 1.613 108 residues pruned to eliminate duplicates Z: 62 48.869 2.201 0.832 0.539 0.951 0.721 CB 1.571 62 residues pruned to eliminate duplicates Z: 50 46.738 2.268 0.699 0.576 0.959 0.673 CB 1.679 50 residues pruned to eliminate duplicates Z: 43 20.651 2.044 0.467 0.459 0.833 0.571 CB 1.329 43 residues pruned to eliminate duplicates Z: 88 64.037 2.159 0.880 0.632 0.989 0.586 CB 1.512 88 residues pruned to eliminate duplicates Z: 8 10.779 1.681 0.776 0.502 1.000 1.000 CB 1.363 8 residues pruned to eliminate duplicates Z: 88 58.291 2.136 0.864 0.638 0.954 0.517 CB 1.446 88 residues pruned to eliminate duplicates Z: 112 69.976 2.214 0.778 0.637 0.946 0.640 CB 1.569 112 residues pruned to eliminate duplicates Z: 32 24.521 2.048 0.645 0.491 0.935 0.516 CB 1.410 32 residues pruned to eliminate duplicates Z: 21 31.257 2.197 0.829 0.573 1.000 0.750 CB 1.621 21 residues pruned to eliminate duplicates Z: 55 40.681 2.211 0.671 0.548 0.889 0.611 CB 1.607 55 residues pruned to eliminate duplicates Z: 32 24.968 2.093 0.746 0.481 0.903 0.677 CB 1.384 32 residues pruned to eliminate duplicates Z: 87 64.619 2.172 0.911 0.635 1.000 0.686 CB 1.479 87 residues pruned to eliminate duplicates Z: 63 45.817 2.159 0.772 0.568 0.903 0.629 CB 1.577 63 residues pruned to eliminate duplicates Z: 51 37.775 2.176 0.652 0.546 0.900 0.540 CB 1.579 51 residues pruned to eliminate duplicates Z: 54 42.183 2.244 0.659 0.576 0.906 0.755 CB 1.598 54 residues pruned to eliminate duplicates Z: 111 75.049 2.228 0.857 0.650 0.936 0.709 CB 1.605 111 residues pruned to eliminate duplicates Z: 57 43.793 2.221 0.697 0.572 0.893 0.661 CB 1.622 57 residues pruned to eliminate duplicates Z: 93 55.231 2.172 0.741 0.628 0.902 0.663 CB 1.497 93 residues pruned to eliminate duplicates Z: 37 30.082 2.160 0.654 0.542 0.889 0.639 CB 1.516 37 residues pruned to eliminate duplicates Z: 51 47.556 2.243 0.754 0.590 0.940 0.640 CB 1.669 51 residues pruned to eliminate duplicates Z: 51 50.763 2.221 0.806 0.612 0.960 0.700 CB 1.677 51 residues pruned to eliminate duplicates Z: 54 48.548 2.248 0.753 0.583 0.962 0.660 CB 1.624 54 residues pruned to eliminate duplicates Z: 51 49.308 2.245 0.739 0.592 0.980 0.660 CB 1.669 51 residues pruned to eliminate duplicates Z: 30 35.769 2.250 0.805 0.604 0.897 0.621 CA 1.652 30 residues pruned to eliminate duplicates Z: 64 53.660 2.221 0.742 0.639 0.921 0.667 CB 1.666 64 residues pruned to eliminate duplicates Z: 80 61.326 2.228 0.782 0.672 0.911 0.696 CB 1.626 80 residues pruned to eliminate duplicates Z: 32 35.307 2.234 0.589 0.624 0.903 0.677 CB 1.759 32 residues pruned to eliminate duplicates Z: 80 66.991 2.233 0.801 0.676 0.962 0.671 CB 1.657 80 residues pruned to eliminate duplicates Z: 29 36.103 2.262 0.723 0.636 0.893 0.643 CA 1.726 29 residues pruned to eliminate duplicates Z: 31 36.916 2.157 0.844 0.634 0.900 0.733 CA 1.660 31 residues pruned to eliminate duplicates Z: 30 33.931 2.226 0.663 0.649 0.897 0.759 CA 1.653 30 residues pruned to eliminate duplicates Z: 71 44.439 2.121 0.732 0.517 0.943 0.629 CB 1.509 71 residues pruned to eliminate duplicates Z: 30 30.558 2.191 0.629 0.618 0.862 0.759 CB 1.650 30 residues pruned to eliminate duplicates Z: 54 49.075 2.265 0.836 0.589 0.925 0.679 CB 1.611 54 residues pruned to eliminate duplicates Z: 55 46.941 2.228 0.827 0.581 0.907 0.630 CB 1.600 55 residues pruned to eliminate duplicates Z: 80 65.081 2.214 0.824 0.683 0.962 0.696 CB 1.592 80 residues pruned to eliminate duplicates Z: 67 41.091 2.123 0.759 0.553 0.864 0.667 CB 1.489 67 residues pruned to eliminate duplicates Z: 22 30.298 2.208 0.804 0.728 0.857 0.476 CA 1.578 22 residues pruned to eliminate duplicates Z: 111 71.139 2.204 0.863 0.647 0.936 0.564 CB 1.539 111 residues pruned to eliminate duplicates Z: 34 37.203 2.205 0.815 0.593 0.879 0.545 CB 1.684 34 residues pruned to eliminate duplicates Z: 111 78.432 2.206 0.989 0.654 0.973 0.582 CB 1.519 111 residues pruned to eliminate duplicates Z: 72 66.355 2.226 0.878 0.713 0.972 0.634 CB 1.598 72 residues pruned to eliminate duplicates Z: 37 43.871 2.223 0.863 0.624 0.944 0.528 CB 1.663 37 residues pruned to eliminate duplicates Z: 81 63.964 2.210 0.962 0.682 0.875 0.600 CB 1.595 81 residues pruned to eliminate duplicates Z: 108 72.141 2.221 0.863 0.634 0.944 0.589 CB 1.574 108 residues pruned to eliminate duplicates Z: 106 66.988 2.204 0.808 0.629 0.943 0.600 CB 1.541 106 residues pruned to eliminate duplicates Z: 53 53.865 2.186 0.844 0.717 0.981 0.731 CB 1.552 53 residues pruned to eliminate duplicates Z: 54 51.828 2.163 0.782 0.711 0.981 0.736 CB 1.555 54 residues pruned to eliminate duplicates Z: 60 54.356 2.191 0.852 0.693 0.949 0.661 CB 1.540 60 residues pruned to eliminate duplicates Z: 53 51.473 2.149 0.806 0.752 0.962 0.673 CB 1.528 53 residues pruned to eliminate duplicates Z: 62 54.091 2.191 0.779 0.687 0.984 0.705 CB 1.521 62 residues pruned to eliminate duplicates Z: 52 55.798 2.201 0.799 0.740 0.980 0.686 CB 1.622 52 residues pruned to eliminate duplicates Z: 53 52.294 2.198 0.746 0.733 0.962 0.692 CB 1.595 53 residues pruned to eliminate duplicates Z: 111 64.830 2.194 0.689 0.621 0.964 0.645 CB 1.544 77 residues pruned to eliminate duplicates Z: 21 44.492 2.210 0.987 0.910 0.950 0.500 CB 1.692 21 residues pruned to eliminate duplicates Z: 61 55.842 2.175 0.836 0.699 0.967 0.717 CB 1.558 61 residues pruned to eliminate duplicates Z: 61 56.075 2.166 0.869 0.695 0.983 0.600 CB 1.522 61 residues pruned to eliminate duplicates Z: 55 51.954 2.154 0.786 0.695 1.000 0.630 CB 1.538 55 residues pruned to eliminate duplicates Z: 53 48.607 2.192 0.754 0.711 0.923 0.596 CB 1.569 53 residues pruned to eliminate duplicates Z: 61 50.659 2.158 0.819 0.676 0.933 0.567 CB 1.519 61 residues pruned to eliminate duplicates Z: 47 43.998 2.128 0.816 0.655 0.978 0.587 CB 1.485 47 residues pruned to eliminate duplicates Z: 54 56.707 2.172 0.899 0.720 0.981 0.660 CB 1.577 54 residues pruned to eliminate duplicates Z: 64 49.082 2.134 0.778 0.647 0.952 0.556 CB 1.491 64 residues pruned to eliminate duplicates Z: 60 58.940 2.169 0.841 0.706 1.000 0.610 CB 1.594 60 residues pruned to eliminate duplicates Z: 60 48.077 2.105 0.752 0.675 0.949 0.593 CB 1.522 60 residues pruned to eliminate duplicates Z: 60 61.558 2.201 0.943 0.698 1.000 0.559 CB 1.565 60 residues pruned to eliminate duplicates Z: 54 52.134 2.178 0.826 0.700 0.962 0.623 CB 1.560 54 residues pruned to eliminate duplicates Z: 56 56.388 2.169 0.870 0.725 0.982 0.527 CB 1.558 56 residues pruned to eliminate duplicates Z: 55 53.799 2.160 0.843 0.700 0.963 0.500 CB 1.591 55 residues pruned to eliminate duplicates Z: 63 54.719 2.141 0.902 0.681 0.968 0.548 CB 1.493 63 residues pruned to eliminate duplicates Z: 58 48.304 2.113 0.843 0.663 0.930 0.439 CB 1.519 58 residues pruned to eliminate duplicates Z: 87 64.522 2.196 0.820 0.635 0.977 0.593 CB 1.571 87 residues pruned to eliminate duplicates Z: 54 51.862 2.158 0.817 0.725 0.981 0.547 CB 1.512 54 residues pruned to eliminate duplicates Z: 31 36.358 2.133 0.811 0.664 0.967 0.667 CB 1.527 31 residues pruned to eliminate duplicates Z: 55 52.161 2.144 0.876 0.718 0.944 0.463 CB 1.535 55 residues pruned to eliminate duplicates Z: 54 52.692 2.146 0.887 0.723 0.962 0.472 CB 1.519 54 residues pruned to eliminate duplicates Z: 56 56.715 2.185 0.912 0.689 0.982 0.691 CB 1.569 56 residues pruned to eliminate duplicates Z: 54 56.169 2.178 0.924 0.704 0.981 0.566 CB 1.559 54 residues pruned to eliminate duplicates Z: 59 58.007 2.197 0.983 0.691 0.966 0.552 CB 1.520 59 residues pruned to eliminate duplicates Z: 55 50.078 2.121 0.857 0.704 0.963 0.537 CB 1.492 55 residues pruned to eliminate duplicates Z: 61 58.477 2.181 0.990 0.683 0.950 0.533 CB 1.547 61 residues pruned to eliminate duplicates Z: 54 56.972 2.160 0.961 0.725 0.981 0.472 CB 1.538 54 residues pruned to eliminate duplicates Z: 53 60.441 2.209 0.953 0.728 0.981 0.654 CB 1.614 53 residues pruned to eliminate duplicates Z: 56 55.628 2.178 0.915 0.674 0.982 0.545 CB 1.560 56 residues pruned to eliminate duplicates Z: 78 66.111 2.161 0.999 0.666 0.961 0.675 CB 1.556 78 residues pruned to eliminate duplicates Z: 62 57.367 2.148 1.015 0.642 0.984 0.541 CB 1.511 62 residues pruned to eliminate duplicates Z: 55 55.154 2.159 0.914 0.685 0.963 0.611 CB 1.592 55 residues pruned to eliminate duplicates Z: 53 56.316 2.194 0.954 0.704 0.962 0.577 CB 1.574 53 residues pruned to eliminate duplicates Z: 112 73.037 2.212 0.824 0.637 0.964 0.568 CB 1.568 112 residues pruned to eliminate duplicates Z: 61 60.525 2.192 0.987 0.679 1.000 0.567 CB 1.522 61 residues pruned to eliminate duplicates Z: 53 60.316 2.205 0.992 0.723 0.981 0.635 CB 1.587 53 residues pruned to eliminate duplicates Z: 59 57.120 2.186 0.960 0.701 0.948 0.621 CB 1.536 59 residues pruned to eliminate duplicates Z: 60 62.390 2.196 1.037 0.717 0.949 0.593 CB 1.572 60 residues pruned to eliminate duplicates Z: 61 56.823 2.164 0.936 0.716 0.950 0.450 CB 1.515 61 residues pruned to eliminate duplicates Z: 38 30.232 2.123 0.723 0.521 0.919 0.541 CB 1.448 38 residues pruned to eliminate duplicates Z: 112 73.469 2.218 0.835 0.644 0.946 0.541 CB 1.584 121 residues pruned to eliminate duplicates Z: 6 6.896 1.685 1.222 0.433 1.000 0.800 CB 0.884 6 residues pruned to eliminate duplicates 109 residues left after pruning, divided into chains as follows: A: 109 CC for partial structure against native data = 45.98 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.299, Contrast = 0.414, Connect. = 0.672 for dens.mod. cycle 1 = 0.299, Contrast = 0.470, Connect. = 0.702 for dens.mod. cycle 2 = 0.299, Contrast = 0.557, Connect. = 0.737 for dens.mod. cycle 3 = 0.299, Contrast = 0.562, Connect. = 0.737 for dens.mod. cycle 4 = 0.299, Contrast = 0.570, Connect. = 0.738 for dens.mod. cycle 5 = 0.299, Contrast = 0.573, Connect. = 0.740 for dens.mod. cycle 6 = 0.299, Contrast = 0.578, Connect. = 0.740 for dens.mod. cycle 7 = 0.299, Contrast = 0.579, Connect. = 0.742 for dens.mod. cycle 8 = 0.299, Contrast = 0.581, Connect. = 0.742 for dens.mod. cycle 9 = 0.299, Contrast = 0.582, Connect. = 0.743 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 721 peaks > 0.5 sigma used to seed fragment search Space for about 148 unique residues taking solvent into account 156 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 20 37.306 2.162 0.856 0.865 1.000 0.789 CA 1.562 B: 20 34.453 2.131 0.799 0.896 1.000 0.684 CA 1.477 20 residues pruned to eliminate duplicates C: 55 39.807 2.221 0.661 0.562 0.852 0.667 CB 1.623 20 residues pruned to eliminate duplicates D: 21 44.533 2.211 1.117 0.911 0.900 0.800 CA 1.675 E: 21 47.785 2.179 1.048 0.953 1.000 0.700 CA 1.648 21 residues pruned to eliminate duplicates F: 18 40.574 2.342 0.821 0.940 0.941 0.647 CA 1.703 18 residues pruned to eliminate duplicates G: 17 38.789 2.411 0.629 0.943 1.000 0.938 CA 1.711 17 residues pruned to eliminate duplicates H: 17 37.736 2.292 0.832 0.940 1.000 0.562 CA 1.561 17 residues pruned to eliminate duplicates I: 19 34.719 2.294 0.614 0.867 0.944 0.833 CA 1.711 19 residues pruned to eliminate duplicates J: 21 49.813 2.194 1.123 0.928 1.000 0.700 CA 1.674 21 residues pruned to eliminate duplicates K: 21 37.178 2.177 0.799 0.878 0.950 0.750 CA 1.621 21 residues pruned to eliminate duplicates L: 21 43.183 2.188 0.838 0.940 1.000 0.800 CA 1.668 21 residues pruned to eliminate duplicates M: 20 38.474 2.135 0.948 0.886 1.000 0.684 CA 1.532 20 residues pruned to eliminate duplicates N: 20 39.073 2.263 0.707 0.923 0.947 0.737 CB 1.721 20 residues pruned to eliminate duplicates O: 16 23.944 2.144 0.376 0.935 1.000 0.933 CB 1.462 P: 21 41.122 2.150 1.022 0.890 0.950 0.850 CA 1.601 21 residues pruned to eliminate duplicates Q: 19 46.797 2.363 0.808 0.946 1.000 0.889 CB 1.786 19 residues pruned to eliminate duplicates R: 21 42.093 2.154 1.024 0.923 0.950 0.500 CB 1.597 21 residues pruned to eliminate duplicates S: 18 24.859 1.929 0.691 0.915 0.941 0.765 CB 1.388 16 residues pruned to eliminate duplicates T: 20 35.073 2.201 0.698 0.945 0.947 0.895 CA 1.573 20 residues pruned to eliminate duplicates U: 61 46.391 2.122 0.837 0.597 0.950 0.567 CB 1.473 50 residues pruned to eliminate duplicates V: 75 60.283 2.168 0.895 0.667 0.946 0.568 CB 1.545 68 residues pruned to eliminate duplicates W: 20 46.606 2.245 0.990 0.933 1.000 0.684 CA 1.670 20 residues pruned to eliminate duplicates X: 19 28.077 1.981 0.752 0.931 0.944 0.667 CB 1.411 19 residues pruned to eliminate duplicates Y: 24 38.056 2.128 0.856 0.886 0.913 0.783 CB 1.588 24 residues pruned to eliminate duplicates Z: 21 37.798 2.162 0.749 0.909 0.950 0.800 CA 1.670 21 residues pruned to eliminate duplicates Z: 18 31.201 2.064 0.767 0.936 1.000 0.882 CB 1.445 18 residues pruned to eliminate duplicates Z: 20 41.196 2.243 0.762 0.936 1.000 1.000 CA 1.665 20 residues pruned to eliminate duplicates Z: 19 30.975 2.198 0.598 0.924 0.944 0.833 CA 1.545 19 residues pruned to eliminate duplicates Z: 18 34.130 1.959 0.956 0.938 1.000 0.647 CB 1.502 18 residues pruned to eliminate duplicates Z: 25 29.089 2.124 0.870 0.521 0.958 0.625 CB 1.529 25 residues pruned to eliminate duplicates Z: 21 43.318 2.203 1.086 0.925 0.900 0.650 CA 1.643 21 residues pruned to eliminate duplicates Z: 18 43.106 2.319 0.919 0.912 1.000 0.471 CA 1.664 18 residues pruned to eliminate duplicates Z: 16 46.244 2.426 1.049 0.943 0.933 0.400 CA 1.784 18 residues pruned to eliminate duplicates Z: 21 32.235 2.115 0.556 0.913 1.000 0.850 CA 1.550 21 residues pruned to eliminate duplicates Z: 22 40.155 2.300 0.657 0.869 1.000 0.762 CA 1.679 22 residues pruned to eliminate duplicates Z: 19 35.393 2.181 0.821 0.899 0.944 0.278 CB 1.590 17 residues pruned to eliminate duplicates Z: 19 39.862 2.214 0.864 0.892 1.000 0.333 CA 1.635 19 residues pruned to eliminate duplicates Z: 18 25.842 2.021 0.493 0.962 1.000 0.941 CB 1.421 18 residues pruned to eliminate duplicates Z: 15 20.757 2.000 0.761 0.509 1.000 0.786 CA 1.561 15 residues pruned to eliminate duplicates Z: 21 20.791 2.051 0.535 0.506 0.950 0.500 CB 1.545 21 residues pruned to eliminate duplicates Z: 15 47.846 2.414 1.128 0.940 1.000 0.143 CB 1.729 15 residues pruned to eliminate duplicates Z: 23 39.563 2.178 0.931 0.880 0.909 0.136 CB 1.599 23 residues pruned to eliminate duplicates Z: 19 28.355 2.162 0.569 0.853 0.944 0.722 CA 1.543 19 residues pruned to eliminate duplicates Z: 9 21.999 2.343 0.534 0.887 1.000 0.500 CB 1.560 9 residues pruned to eliminate duplicates Z: 60 53.117 2.146 0.948 0.703 0.915 0.661 CB 1.502 59 residues pruned to eliminate duplicates Z: 20 35.083 2.180 0.609 0.908 1.000 0.737 CA 1.630 20 residues pruned to eliminate duplicates Z: 30 29.649 2.169 0.636 0.523 0.966 0.655 CB 1.571 30 residues pruned to eliminate duplicates Z: 34 39.530 2.298 0.766 0.627 0.879 0.727 CB 1.713 34 residues pruned to eliminate duplicates Z: 76 60.083 2.183 0.809 0.672 0.973 0.627 CB 1.541 76 residues pruned to eliminate duplicates Z: 16 23.836 2.091 0.776 0.494 0.933 0.733 CA 1.787 16 residues pruned to eliminate duplicates Z: 18 32.909 2.269 0.607 0.945 1.000 0.941 CA 1.515 18 residues pruned to eliminate duplicates Z: 21 38.368 2.124 0.783 0.906 0.950 0.550 CA 1.697 21 residues pruned to eliminate duplicates Z: 21 46.590 2.177 0.961 0.950 1.000 0.400 CB 1.684 21 residues pruned to eliminate duplicates Z: 10 10.491 1.965 0.565 0.589 1.000 0.889 CB 1.045 10 residues pruned to eliminate duplicates Z: 18 42.641 2.296 0.891 0.926 1.000 0.471 CA 1.671 18 residues pruned to eliminate duplicates Z: 14 24.595 2.108 0.809 0.622 1.000 0.692 CB 1.594 14 residues pruned to eliminate duplicates Z: 16 35.095 2.163 1.120 0.940 0.933 0.467 CB 1.470 16 residues pruned to eliminate duplicates Z: 17 46.318 2.318 1.019 0.890 1.000 0.438 CA 1.781 17 residues pruned to eliminate duplicates Z: 17 26.967 2.106 0.436 0.904 1.000 0.750 CB 1.588 17 residues pruned to eliminate duplicates Z: 19 28.647 2.219 0.565 0.846 0.889 0.667 CA 1.624 19 residues pruned to eliminate duplicates Z: 54 48.789 2.253 0.720 0.585 0.962 0.660 CB 1.657 54 residues pruned to eliminate duplicates Z: 17 36.988 2.153 1.029 0.946 0.938 0.375 CB 1.561 17 residues pruned to eliminate duplicates Z: 77 57.851 2.130 0.858 0.647 0.974 0.618 CB 1.502 77 residues pruned to eliminate duplicates Z: 21 44.280 2.192 0.974 0.913 0.950 0.700 CA 1.704 21 residues pruned to eliminate duplicates Z: 21 43.395 2.158 1.054 0.919 1.000 0.900 CA 1.543 21 residues pruned to eliminate duplicates Z: 29 34.809 2.182 0.815 0.613 0.893 0.679 CB 1.671 29 residues pruned to eliminate duplicates Z: 17 30.370 2.143 0.587 0.946 1.000 0.875 CB 1.544 17 residues pruned to eliminate duplicates Z: 8 5.928 1.919 -0.010 0.714 0.714 0.571 CB 1.360 Z: 63 51.514 2.138 0.803 0.681 0.935 0.726 CB 1.536 63 residues pruned to eliminate duplicates Z: 8 6.837 1.728 0.370 0.426 1.000 0.571 C 1.178 8 residues pruned to eliminate duplicates Z: 16 32.943 2.122 0.880 0.940 1.000 0.400 CB 1.481 16 residues pruned to eliminate duplicates Z: 27 31.097 2.239 0.645 0.628 0.885 0.615 CA 1.660 27 residues pruned to eliminate duplicates Z: 19 33.161 2.140 0.676 0.878 1.000 0.389 CA 1.582 19 residues pruned to eliminate duplicates Z: 19 32.691 2.275 0.540 0.931 0.889 0.889 CA 1.730 19 residues pruned to eliminate duplicates Z: 17 32.310 2.123 0.853 0.918 0.938 0.750 CB 1.545 17 residues pruned to eliminate duplicates Z: 60 50.578 2.231 0.756 0.584 0.949 0.729 CB 1.634 60 residues pruned to eliminate duplicates Z: 21 39.478 2.138 0.974 0.931 0.950 0.650 CA 1.538 21 residues pruned to eliminate duplicates Z: 6 7.845 1.921 0.522 0.632 0.800 0.600 CB 1.326 6 residues pruned to eliminate duplicates Z: 6 6.066 2.026 -0.100 0.734 0.800 0.800 CA 1.508 6 residues pruned to eliminate duplicates Z: 19 25.735 2.197 0.453 0.945 0.944 0.889 CA 1.393 19 residues pruned to eliminate duplicates Z: 19 49.282 2.302 1.006 0.943 1.000 0.667 CA 1.744 19 residues pruned to eliminate duplicates Z: 24 29.527 2.099 0.617 0.752 0.957 0.696 CB 1.515 24 residues pruned to eliminate duplicates Z: 42 46.019 2.147 0.863 0.683 0.976 0.707 CB 1.556 42 residues pruned to eliminate duplicates Z: 113 64.429 2.172 0.689 0.640 0.955 0.643 CB 1.524 113 residues pruned to eliminate duplicates Z: 18 28.680 2.025 0.816 0.907 0.941 0.647 CB 1.429 18 residues pruned to eliminate duplicates Z: 19 37.119 2.250 0.741 0.880 0.944 0.778 CA 1.714 19 residues pruned to eliminate duplicates Z: 10 11.647 1.815 0.649 0.542 0.889 0.333 CB 1.401 10 residues pruned to eliminate duplicates Z: 41 28.010 2.078 0.614 0.506 0.925 0.675 CB 1.419 41 residues pruned to eliminate duplicates Z: 37 29.555 2.068 0.759 0.435 0.972 0.583 CB 1.490 37 residues pruned to eliminate duplicates Z: 6 4.170 1.895 0.096 0.586 0.600 0.200 CA 1.378 6 residues pruned to eliminate duplicates Z: 12 12.228 1.898 0.542 0.423 0.909 0.545 CA 1.501 12 residues pruned to eliminate duplicates Z: 62 51.073 2.137 0.896 0.678 0.951 0.590 CB 1.441 60 residues pruned to eliminate duplicates Z: 20 28.313 2.100 0.618 0.835 1.000 0.737 CA 1.432 20 residues pruned to eliminate duplicates Z: 18 37.713 2.293 0.645 0.910 1.000 0.471 CA 1.719 18 residues pruned to eliminate duplicates Z: 37 29.953 2.103 0.652 0.517 1.000 0.722 CB 1.413 37 residues pruned to eliminate duplicates Z: 9 3.615 1.718 -0.069 0.457 0.750 0.250 CB 1.114 8 residues pruned to eliminate duplicates Z: 19 49.439 2.374 0.943 0.934 1.000 0.833 CA 1.762 19 residues pruned to eliminate duplicates Z: 12 11.740 1.888 0.996 0.456 0.909 0.545 CB 1.081 12 residues pruned to eliminate duplicates Z: 18 33.745 2.251 0.804 0.915 0.882 0.471 CB 1.614 18 residues pruned to eliminate duplicates Z: 7 4.788 1.693 0.135 0.472 1.000 0.667 CA 1.047 7 residues pruned to eliminate duplicates Z: 20 47.547 2.256 1.009 0.938 1.000 0.579 CA 1.674 20 residues pruned to eliminate duplicates Z: 32 31.129 2.157 0.649 0.628 0.839 0.710 CA 1.662 32 residues pruned to eliminate duplicates Z: 27 24.202 2.082 0.418 0.721 0.962 0.808 CB 1.369 27 residues pruned to eliminate duplicates Z: 38 22.138 2.064 0.413 0.540 0.811 0.676 CB 1.479 38 residues pruned to eliminate duplicates Z: 62 43.927 2.068 0.644 0.691 0.951 0.656 CB 1.461 62 residues pruned to eliminate duplicates Z: 8 7.645 1.873 0.419 0.490 0.857 0.571 CA 1.282 8 residues pruned to eliminate duplicates Z: 17 26.094 2.066 0.483 0.906 1.000 0.750 CB 1.514 17 residues pruned to eliminate duplicates Z: 9 4.563 1.712 0.127 0.398 0.750 0.625 N 1.242 9 residues pruned to eliminate duplicates Z: 12 5.608 1.584 0.432 0.308 0.909 0.545 CB 1.015 21 residues pruned to eliminate duplicates Z: 40 38.502 2.140 0.704 0.716 0.897 0.385 CB 1.549 43 residues pruned to eliminate duplicates Z: 22 46.464 2.226 1.079 0.880 1.000 0.619 CA 1.587 22 residues pruned to eliminate duplicates Z: 6 5.324 1.846 0.094 0.667 0.800 0.800 N 1.262 Z: 17 40.406 2.178 1.116 0.911 0.938 0.625 CB 1.657 17 residues pruned to eliminate duplicates Z: 18 33.004 2.055 0.999 0.850 0.941 0.706 CB 1.534 18 residues pruned to eliminate duplicates Z: 17 32.023 2.076 0.948 0.937 1.000 0.375 CB 1.377 17 residues pruned to eliminate duplicates Z: 17 18.087 1.834 0.986 0.420 0.875 0.500 CB 1.544 17 residues pruned to eliminate duplicates Z: 20 23.873 2.025 0.437 0.893 1.000 0.579 CA 1.352 20 residues pruned to eliminate duplicates Z: 12 10.911 1.753 0.540 0.513 1.000 0.727 CB 1.203 12 residues pruned to eliminate duplicates Z: 8 9.616 1.871 0.229 0.783 1.000 0.857 CA 1.232 8 residues pruned to eliminate duplicates Z: 33 32.000 1.997 0.933 0.610 0.938 0.500 CB 1.409 33 residues pruned to eliminate duplicates Z: 19 48.361 2.158 1.315 0.891 0.944 0.278 CA 1.738 20 residues pruned to eliminate duplicates Z: 21 37.714 2.141 0.819 0.905 0.950 0.550 CB 1.622 21 residues pruned to eliminate duplicates Z: 14 15.507 1.926 0.648 0.567 1.000 0.615 CB 1.270 14 residues pruned to eliminate duplicates Z: 34 33.586 2.170 0.711 0.616 0.879 0.697 CB 1.605 34 residues pruned to eliminate duplicates Z: 11 17.182 2.006 0.780 0.501 1.000 0.700 CB 1.519 11 residues pruned to eliminate duplicates Z: 7 5.373 1.688 -0.235 0.743 1.000 0.833 CB 1.366 Z: 7 5.565 1.820 0.525 0.600 0.833 0.667 CB 0.893 7 residues pruned to eliminate duplicates Z: 15 28.542 2.064 0.874 0.661 1.000 0.714 CA 1.699 15 residues pruned to eliminate duplicates Z: 17 32.840 2.114 0.950 0.939 0.938 0.750 CB 1.477 17 residues pruned to eliminate duplicates Z: 6 3.476 1.374 0.571 0.458 0.800 0.400 CA 0.940 Z: 19 23.110 2.101 0.347 0.933 1.000 0.944 CA 1.344 19 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 3.728 1.406 0.781 0.488 0.800 0.400 C 0.843 6 residues pruned to eliminate duplicates Z: 32 28.748 2.123 0.779 0.517 0.935 0.645 CB 1.437 32 residues pruned to eliminate duplicates Z: 32 26.616 2.059 0.685 0.483 0.935 0.613 CB 1.499 32 residues pruned to eliminate duplicates Z: 26 29.955 2.120 0.847 0.547 1.000 0.640 CB 1.462 26 residues pruned to eliminate duplicates Z: 76 59.404 2.150 0.888 0.649 0.987 0.573 CB 1.490 76 residues pruned to eliminate duplicates Z: 61 44.628 2.222 0.648 0.575 0.900 0.717 CB 1.627 61 residues pruned to eliminate duplicates Z: 112 65.561 2.175 0.804 0.642 0.910 0.640 CB 1.526 112 residues pruned to eliminate duplicates Z: 27 26.865 2.072 0.877 0.515 0.962 0.654 CB 1.387 27 residues pruned to eliminate duplicates Z: 15 21.936 2.087 0.665 0.540 1.000 0.571 CB 1.621 15 residues pruned to eliminate duplicates Z: 26 25.093 2.132 0.577 0.508 0.920 0.800 CB 1.610 26 residues pruned to eliminate duplicates Z: 38 33.323 2.062 0.716 0.548 0.973 0.757 CA 1.518 38 residues pruned to eliminate duplicates Z: 22 25.277 2.138 0.763 0.540 0.905 0.714 CB 1.556 22 residues pruned to eliminate duplicates Z: 16 16.307 2.031 0.624 0.397 0.867 0.667 CA 1.643 16 residues pruned to eliminate duplicates Z: 31 29.266 2.112 0.704 0.542 0.933 0.700 CB 1.527 31 residues pruned to eliminate duplicates Z: 78 62.405 2.154 0.908 0.674 0.987 0.545 CB 1.493 77 residues pruned to eliminate duplicates Z: 7 8.196 1.829 0.275 0.536 1.000 1.000 CA 1.384 7 residues pruned to eliminate duplicates Z: 113 70.827 2.199 0.828 0.641 0.938 0.580 CB 1.556 113 residues pruned to eliminate duplicates Z: 59 41.192 2.160 0.630 0.543 0.914 0.621 CB 1.612 59 residues pruned to eliminate duplicates Z: 32 33.462 2.193 0.793 0.569 0.935 0.710 CB 1.529 32 residues pruned to eliminate duplicates Z: 29 26.468 2.082 0.739 0.465 0.964 0.714 CB 1.484 29 residues pruned to eliminate duplicates Z: 37 29.841 2.148 0.643 0.509 0.917 0.611 CB 1.524 37 residues pruned to eliminate duplicates Z: 54 43.166 2.258 0.603 0.592 0.925 0.698 CB 1.623 54 residues pruned to eliminate duplicates Z: 11 12.756 1.977 0.539 0.497 0.900 0.500 CA 1.479 11 residues pruned to eliminate duplicates Z: 31 26.428 2.062 0.691 0.492 0.933 0.633 CB 1.495 31 residues pruned to eliminate duplicates Z: 33 25.695 2.098 0.597 0.463 0.938 0.656 CB 1.501 33 residues pruned to eliminate duplicates Z: 51 35.064 2.035 0.670 0.551 0.980 0.620 CB 1.416 51 residues pruned to eliminate duplicates Z: 36 29.376 2.093 0.670 0.494 1.000 0.657 CB 1.429 36 residues pruned to eliminate duplicates Z: 58 41.769 2.168 0.632 0.560 0.912 0.684 CB 1.617 58 residues pruned to eliminate duplicates Z: 108 58.639 2.163 0.733 0.581 0.925 0.654 CB 1.513 108 residues pruned to eliminate duplicates Z: 55 47.244 2.249 0.774 0.558 0.926 0.704 CB 1.646 55 residues pruned to eliminate duplicates Z: 55 45.358 2.239 0.687 0.581 0.907 0.648 CB 1.665 55 residues pruned to eliminate duplicates Z: 82 57.216 2.180 0.803 0.657 0.864 0.667 CB 1.619 31 residues pruned to eliminate duplicates Z: 8 7.198 2.197 -0.035 0.335 0.857 0.429 CB 1.793 8 residues pruned to eliminate duplicates Z: 64 45.806 2.173 0.697 0.586 0.921 0.698 CB 1.565 64 residues pruned to eliminate duplicates Z: 63 51.036 2.207 0.877 0.565 0.935 0.645 CB 1.571 63 residues pruned to eliminate duplicates Z: 29 37.121 2.285 0.729 0.612 0.929 0.643 CA 1.720 29 residues pruned to eliminate duplicates Z: 83 57.753 2.174 0.706 0.703 0.951 0.720 CB 1.504 68 residues pruned to eliminate duplicates Z: 19 30.026 2.256 0.443 0.942 0.944 0.833 CA 1.597 19 residues pruned to eliminate duplicates Z: 90 64.754 2.211 0.807 0.631 0.955 0.652 CB 1.591 90 residues pruned to eliminate duplicates Z: 40 27.518 2.060 0.718 0.503 0.821 0.564 CB 1.514 40 residues pruned to eliminate duplicates Z: 34 33.363 2.162 0.838 0.599 0.818 0.576 CA 1.626 34 residues pruned to eliminate duplicates Z: 61 44.222 2.213 0.696 0.569 0.900 0.633 CB 1.581 61 residues pruned to eliminate duplicates Z: 85 63.354 2.216 0.757 0.666 0.952 0.667 CB 1.599 85 residues pruned to eliminate duplicates Z: 51 51.352 2.236 0.872 0.616 0.940 0.740 CB 1.653 51 residues pruned to eliminate duplicates Z: 62 51.455 2.203 0.813 0.592 0.951 0.623 CB 1.589 62 residues pruned to eliminate duplicates Z: 110 76.007 2.224 0.838 0.656 0.972 0.725 CB 1.584 110 residues pruned to eliminate duplicates Z: 114 64.930 2.154 0.800 0.630 0.929 0.549 CB 1.500 114 residues pruned to eliminate duplicates Z: 32 34.956 2.214 0.757 0.627 0.839 0.516 CB 1.707 32 residues pruned to eliminate duplicates Z: 55 45.559 2.230 0.733 0.570 0.907 0.611 CB 1.653 55 residues pruned to eliminate duplicates Z: 113 68.492 2.191 0.786 0.633 0.946 0.518 CB 1.541 113 residues pruned to eliminate duplicates Z: 18 43.805 2.333 0.933 0.939 1.000 0.647 CA 1.637 18 residues pruned to eliminate duplicates Z: 108 73.487 2.210 0.816 0.644 0.963 0.664 CB 1.607 116 residues pruned to eliminate duplicates Z: 19 41.374 2.251 0.986 0.906 0.944 0.611 CB 1.642 19 residues pruned to eliminate duplicates Z: 59 50.258 2.158 0.851 0.678 0.948 0.672 CB 1.478 58 residues pruned to eliminate duplicates Z: 25 32.093 2.112 0.818 0.805 0.917 0.750 CB 1.426 25 residues pruned to eliminate duplicates Z: 42 43.860 2.174 0.861 0.720 0.878 0.610 CB 1.579 42 residues pruned to eliminate duplicates Z: 75 56.824 2.181 0.771 0.661 0.946 0.689 CB 1.557 60 residues pruned to eliminate duplicates Z: 23 43.542 2.232 0.844 0.858 1.000 0.636 CB 1.661 23 residues pruned to eliminate duplicates Z: 61 51.585 2.128 0.793 0.693 0.950 0.667 CB 1.540 61 residues pruned to eliminate duplicates Z: 54 52.441 2.167 0.807 0.716 0.981 0.736 CB 1.542 54 residues pruned to eliminate duplicates Z: 53 51.496 2.159 0.719 0.732 0.981 0.692 CB 1.592 53 residues pruned to eliminate duplicates Z: 55 59.053 2.206 0.910 0.716 1.000 0.722 CB 1.569 55 residues pruned to eliminate duplicates Z: 31 38.349 2.144 0.816 0.711 0.967 0.567 CB 1.536 31 residues pruned to eliminate duplicates Z: 56 51.582 2.120 0.804 0.689 1.000 0.709 CB 1.529 56 residues pruned to eliminate duplicates Z: 61 47.010 2.089 0.788 0.631 0.950 0.533 CB 1.512 61 residues pruned to eliminate duplicates Z: 60 53.486 2.164 0.790 0.711 0.983 0.695 CB 1.510 60 residues pruned to eliminate duplicates Z: 59 53.748 2.175 0.817 0.702 0.966 0.672 CB 1.539 59 residues pruned to eliminate duplicates Z: 53 53.371 2.185 0.750 0.728 0.981 0.654 CB 1.607 53 residues pruned to eliminate duplicates Z: 60 55.156 2.164 0.836 0.693 0.983 0.627 CB 1.541 60 residues pruned to eliminate duplicates Z: 53 52.615 2.172 0.761 0.726 0.981 0.596 CB 1.586 53 residues pruned to eliminate duplicates Z: 60 52.670 2.165 0.809 0.688 0.949 0.627 CB 1.553 60 residues pruned to eliminate duplicates Z: 60 57.429 2.174 0.851 0.697 1.000 0.695 CB 1.552 60 residues pruned to eliminate duplicates Z: 54 50.496 2.155 0.803 0.721 0.943 0.566 CB 1.550 54 residues pruned to eliminate duplicates Z: 55 52.363 2.149 0.873 0.712 0.963 0.630 CB 1.517 55 residues pruned to eliminate duplicates Z: 55 51.228 2.166 0.838 0.722 0.944 0.722 CB 1.517 55 residues pruned to eliminate duplicates Z: 52 50.095 2.139 0.778 0.755 0.980 0.608 CB 1.499 52 residues pruned to eliminate duplicates Z: 55 47.136 2.121 0.754 0.703 0.944 0.667 CB 1.518 55 residues pruned to eliminate duplicates Z: 59 47.550 2.081 0.772 0.655 0.966 0.534 CB 1.518 59 residues pruned to eliminate duplicates Z: 54 51.008 2.148 0.817 0.707 0.981 0.642 CB 1.516 54 residues pruned to eliminate duplicates Z: 55 50.038 2.156 0.866 0.701 0.944 0.556 CB 1.493 55 residues pruned to eliminate duplicates Z: 53 49.175 2.162 0.782 0.713 0.942 0.538 CB 1.548 53 residues pruned to eliminate duplicates Z: 62 49.841 2.128 0.826 0.674 0.951 0.623 CB 1.472 62 residues pruned to eliminate duplicates Z: 61 52.512 2.148 0.897 0.679 0.950 0.650 CB 1.486 61 residues pruned to eliminate duplicates Z: 61 50.003 2.138 0.867 0.659 0.967 0.617 CB 1.443 61 residues pruned to eliminate duplicates Z: 60 56.360 2.149 0.925 0.690 0.983 0.593 CB 1.516 60 residues pruned to eliminate duplicates Z: 59 54.123 2.165 0.821 0.705 0.983 0.534 CB 1.523 59 residues pruned to eliminate duplicates Z: 89 61.957 2.160 0.761 0.638 1.000 0.659 CB 1.526 76 residues pruned to eliminate duplicates Z: 17 29.330 2.161 0.720 0.924 0.938 0.625 CB 1.478 17 residues pruned to eliminate duplicates Z: 76 61.005 2.160 0.859 0.677 0.973 0.600 CB 1.530 76 residues pruned to eliminate duplicates Z: 52 56.928 2.189 0.950 0.721 0.961 0.471 CB 1.592 52 residues pruned to eliminate duplicates Z: 61 54.807 2.132 0.958 0.669 0.967 0.600 CB 1.499 61 residues pruned to eliminate duplicates Z: 53 52.639 2.145 0.921 0.719 0.923 0.519 CB 1.574 53 residues pruned to eliminate duplicates Z: 61 59.505 2.167 0.957 0.700 1.000 0.533 CB 1.509 61 residues pruned to eliminate duplicates Z: 33 32.274 2.074 0.852 0.698 0.938 0.500 CB 1.322 33 residues pruned to eliminate duplicates Z: 56 52.677 2.096 1.025 0.702 0.964 0.509 CB 1.445 56 residues pruned to eliminate duplicates Z: 29 28.282 2.013 0.807 0.607 0.929 0.571 CB 1.430 29 residues pruned to eliminate duplicates Z: 114 64.530 2.158 0.660 0.634 0.965 0.522 CB 1.550 89 residues pruned to eliminate duplicates Z: 17 32.143 2.152 0.868 0.947 0.938 0.375 CB 1.474 17 residues pruned to eliminate duplicates Z: 61 57.894 2.150 1.012 0.696 0.983 0.550 CB 1.468 61 residues pruned to eliminate duplicates Z: 63 54.832 2.137 0.946 0.699 0.968 0.516 CB 1.444 63 residues pruned to eliminate duplicates Z: 61 55.977 2.171 0.915 0.705 1.000 0.550 CB 1.443 61 residues pruned to eliminate duplicates Z: 63 44.643 2.154 0.672 0.570 0.952 0.629 CB 1.545 64 residues pruned to eliminate duplicates Z: 6 4.348 1.414 1.151 0.290 0.800 0.400 C 1.011 6 residues pruned to eliminate duplicates 109 residues left after pruning, divided into chains as follows: A: 109 CC for partial structure against native data = 45.31 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 3 used as input for final density modification = 0.299, Contrast = 0.409, Connect. = 0.674 for dens.mod. cycle 1 = 0.300, Contrast = 0.467, Connect. = 0.702 for dens.mod. cycle 2 = 0.300, Contrast = 0.554, Connect. = 0.735 for dens.mod. cycle 3 = 0.300, Contrast = 0.560, Connect. = 0.736 for dens.mod. cycle 4 = 0.300, Contrast = 0.570, Connect. = 0.738 for dens.mod. cycle 5 = 0.300, Contrast = 0.574, Connect. = 0.739 for dens.mod. cycle 6 = 0.300, Contrast = 0.579, Connect. = 0.741 for dens.mod. cycle 7 = 0.300, Contrast = 0.581, Connect. = 0.742 for dens.mod. cycle 8 = 0.300, Contrast = 0.583, Connect. = 0.743 for dens.mod. cycle 9 = 0.300, Contrast = 0.585, Connect. = 0.744 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 4.18 - 3.30 - 2.87 - 2.60 - 2.41 - 2.27 - 2.15 - 2.06 - 1.97 - 1.90 0.670 0.725 0.666 0.660 0.668 0.642 0.641 0.660 0.622 0.572 0.809 0.875 0.831 0.816 0.820 0.799 0.794 0.824 0.801 0.739 N 1110 1110 1130 1115 1123 1080 1150 1065 1245 966 Estimated mean FOM = 0.653 Pseudo-free CC = 67.89 % Best trace (cycle 3 with CC 45.98%) was saved as ./2aj6-1.9-parrot-hancs/2aj6-1.9-parrot-hancs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.2 - Setup, data input and phasing 1.1 - FFTs and peak-searches 2.6 - Sphere of influence 0.1 - Rest of density modification 0.0 - Alpha-helix search 307.7 - Tripeptide search 3966.2 - Chain tracing 0.0 - NCS analysis 2.4 - B-value refinement for trace 0.0 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 16:33:00 Total time: 4280.35 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 71.68 Used memory is bytes: 4276552