++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 22:31:33 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: ./2ia7-1.7-parrot-noncs/2ia7-1.7-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2ia7-1.7-parrot-noncs/2ia7-1.7-parrot-noncs.ins Phases from ./2ia7-1.7-parrot-noncs/2ia7-1.7-parrot-noncs.phi Native data from ./2ia7-1.7-parrot-noncs/2ia7-1.7-parrot-noncs.hkl Listing output to ./2ia7-1.7-parrot-noncs/2ia7-1.7-parrot-noncs.lst Phases output to ./2ia7-1.7-parrot-noncs/2ia7-1.7-parrot-noncs.phs Poly-Ala trace output to ./2ia7-1.7-parrot-noncs/2ia7-1.7-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 21 21 21 Allowed origin shift code: 4 13899 Reflections read from file ./2ia7-1.7-parrot-noncs/2ia7-1.7-parrot-noncs.phi 13899 Reflections read from file ./2ia7-1.7-parrot-noncs/2ia7-1.7-parrot-noncs.hkl 13899 Unique data, highest resolution = 1.651 Angstroms Anisotropic scaling: intensities multiplied by 0.001432h^2 -0.000517k^2 -0.000174l^2 +0.000000kl +0.000000hl +0.000000hk 86 Reflections with d > 1.851 and 0 in range 1.851 > d > 1.651 added Density sharpening factor set to 1.27 Fourier grid = 128 x 128 x 30 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|> = 0.667 = 0.187, Contrast = 0.030, Connect. = 0.624 for dens.mod. cycle 1 = 0.193, Contrast = 0.092, Connect. = 0.628 for dens.mod. cycle 2 = 0.202, Contrast = 0.162, Connect. = 0.679 for dens.mod. cycle 3 = 0.212, Contrast = 0.226, Connect. = 0.709 for dens.mod. cycle 4 = 0.222, Contrast = 0.272, Connect. = 0.726 for dens.mod. cycle 5 = 0.237, Contrast = 0.309, Connect. = 0.734 for dens.mod. cycle 6 = 0.250, Contrast = 0.337, Connect. = 0.741 for dens.mod. cycle 7 = 0.265, Contrast = 0.362, Connect. = 0.747 for dens.mod. cycle 8 = 0.276, Contrast = 0.382, Connect. = 0.752 for dens.mod. cycle 9 = 0.285, Contrast = 0.398, Connect. = 0.757 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1063 peaks > 0.5 sigma used to seed fragment search Space for about 124 unique residues taking solvent into account 133 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 21.850 1.762 0.530 0.913 1.000 0.812 CB 1.434 B: 15 20.997 1.797 0.654 0.921 0.929 0.643 CB 1.431 15 residues pruned to eliminate duplicates C: 6 9.213 1.644 0.607 0.830 1.000 1.000 CA 1.173 D: 15 17.696 1.826 0.320 0.904 1.000 0.786 CB 1.397 15 residues pruned to eliminate duplicates E: 17 21.019 1.779 0.491 0.919 1.000 0.938 CB 1.397 17 residues pruned to eliminate duplicates F: 18 19.386 1.710 0.591 0.845 0.941 0.824 CB 1.365 G: 13 7.752 1.771 0.546 0.393 0.833 0.583 CB 1.098 H: 15 21.006 1.775 0.661 0.893 0.929 0.929 N 1.473 15 residues pruned to eliminate duplicates I: 22 19.013 1.886 0.728 0.632 0.952 0.810 CB 1.181 18 residues pruned to eliminate duplicates J: 18 19.711 2.028 0.533 0.526 1.000 0.588 CB 1.499 18 residues pruned to eliminate duplicates K: 14 23.838 1.790 0.936 0.896 1.000 1.000 CB 1.367 14 residues pruned to eliminate duplicates L: 16 16.774 1.756 0.972 0.578 1.000 0.600 CB 1.160 15 residues pruned to eliminate duplicates M: 8 4.069 1.566 0.308 0.446 0.714 0.429 CB 1.111 8 residues pruned to eliminate duplicates N: 17 22.520 1.721 0.815 0.897 0.938 0.562 CA 1.376 17 residues pruned to eliminate duplicates O: 6 8.933 1.674 1.110 0.620 1.000 0.800 CA 1.009 6 residues pruned to eliminate duplicates P: 19 23.483 1.714 0.738 0.864 0.944 0.667 C 1.443 19 residues pruned to eliminate duplicates Q: 12 17.922 1.818 0.705 0.922 0.909 0.727 CB 1.349 12 residues pruned to eliminate duplicates R: 14 11.447 1.750 0.766 0.496 0.846 0.769 CB 1.219 14 residues pruned to eliminate duplicates S: 14 14.619 1.686 0.762 0.656 0.846 0.692 N 1.396 12 residues pruned to eliminate duplicates T: 15 24.715 1.823 0.885 0.868 0.929 0.714 CB 1.513 16 residues pruned to eliminate duplicates U: 13 23.098 1.833 0.727 0.907 1.000 0.667 CB 1.498 13 residues pruned to eliminate duplicates V: 16 16.171 1.720 0.535 0.851 0.867 0.800 CA 1.351 16 residues pruned to eliminate duplicates W: 18 19.061 1.748 0.477 0.897 0.882 0.706 C 1.452 18 residues pruned to eliminate duplicates X: 15 16.648 1.793 0.405 0.875 0.929 0.571 CB 1.384 15 residues pruned to eliminate duplicates Y: 16 24.689 1.829 0.595 0.892 1.000 0.667 CB 1.569 16 residues pruned to eliminate duplicates Z: 7 4.510 1.474 0.581 0.306 0.833 0.500 N 1.176 Z: 8 9.445 1.703 0.435 0.801 0.857 0.429 CA 1.309 8 residues pruned to eliminate duplicates Z: 6 3.850 1.405 0.215 0.440 1.000 0.600 CA 1.073 6 residues pruned to eliminate duplicates Z: 18 21.210 1.752 0.574 0.856 0.941 0.588 CB 1.462 18 residues pruned to eliminate duplicates Z: 13 19.059 1.736 0.761 0.878 1.000 0.583 C 1.306 13 residues pruned to eliminate duplicates Z: 12 18.169 1.773 0.921 0.926 0.818 0.636 CB 1.378 12 residues pruned to eliminate duplicates Z: 11 14.185 1.773 0.705 0.686 0.900 0.700 CB 1.390 11 residues pruned to eliminate duplicates Z: 21 16.293 1.823 0.700 0.395 0.950 0.450 CB 1.384 21 residues pruned to eliminate duplicates Z: 7 7.902 1.765 0.521 0.596 0.833 0.667 O 1.316 7 residues pruned to eliminate duplicates Z: 14 21.382 1.794 0.911 0.860 0.846 0.692 N 1.503 13 residues pruned to eliminate duplicates Z: 16 19.484 1.765 0.723 0.904 0.933 0.733 CB 1.263 16 residues pruned to eliminate duplicates Z: 8 6.801 1.483 1.063 0.432 1.000 0.571 CA 0.901 Z: 8 10.782 1.633 0.513 0.907 1.000 1.000 CA 1.171 8 residues pruned to eliminate duplicates Z: 14 15.669 1.761 0.733 0.591 0.923 0.538 CA 1.414 15 residues pruned to eliminate duplicates Z: 6 3.515 1.571 -0.398 0.890 1.000 1.000 CA 1.195 6 residues pruned to eliminate duplicates Z: 17 24.638 1.767 0.619 0.925 1.000 0.812 CA 1.512 17 residues pruned to eliminate duplicates Z: 10 12.454 1.620 1.148 0.615 1.000 0.778 CB 1.070 10 residues pruned to eliminate duplicates Z: 7 7.035 1.483 0.347 0.852 1.000 1.000 O 1.063 7 residues pruned to eliminate duplicates Z: 19 22.932 1.708 0.614 0.886 1.000 0.778 CA 1.414 19 residues pruned to eliminate duplicates Z: 17 16.809 1.738 0.343 0.855 0.938 0.750 CB 1.418 17 residues pruned to eliminate duplicates Z: 17 25.216 1.788 0.761 0.884 1.000 0.438 CB 1.447 17 residues pruned to eliminate duplicates Z: 17 19.697 1.769 0.664 0.922 0.938 0.500 CB 1.255 17 residues pruned to eliminate duplicates Z: 8 2.447 1.319 0.534 0.271 0.714 0.286 CB 0.830 Z: 9 8.474 1.855 0.658 0.446 0.875 0.625 CA 1.177 9 residues pruned to eliminate duplicates Z: 15 14.632 1.627 1.062 0.560 0.929 0.786 CB 1.184 8 residues pruned to eliminate duplicates Z: 12 5.329 1.368 0.504 0.423 0.727 0.545 C 1.163 13 residues pruned to eliminate duplicates Z: 6 7.509 1.895 0.071 0.884 1.000 1.000 CB 1.195 6 residues pruned to eliminate duplicates Z: 17 25.618 1.821 0.652 0.887 1.000 0.562 CB 1.535 17 residues pruned to eliminate duplicates Z: 8 4.765 1.532 0.722 0.532 1.000 0.714 CA 0.661 8 residues pruned to eliminate duplicates Z: 6 4.111 1.712 0.476 0.593 0.800 0.600 CA 0.832 6 residues pruned to eliminate duplicates Z: 17 24.483 1.742 0.756 0.922 1.000 0.625 CB 1.407 17 residues pruned to eliminate duplicates Z: 16 19.410 1.944 0.799 0.651 0.867 0.600 N 1.437 12 residues pruned to eliminate duplicates Z: 20 15.026 1.843 0.579 0.516 0.947 0.737 CB 1.230 20 residues pruned to eliminate duplicates Z: 12 11.721 1.785 0.734 0.767 0.818 0.545 CB 1.101 12 residues pruned to eliminate duplicates Z: 17 15.961 1.706 0.677 0.863 0.938 0.500 CB 1.092 17 residues pruned to eliminate duplicates Z: 15 8.608 1.545 0.675 0.377 0.929 0.571 CB 1.091 15 residues pruned to eliminate duplicates Z: 6 6.563 1.487 0.575 0.830 1.000 0.800 CA 0.942 6 residues pruned to eliminate duplicates Z: 19 22.522 1.688 0.632 0.929 0.944 0.667 CA 1.428 18 residues pruned to eliminate duplicates Z: 11 5.582 1.355 0.622 0.319 0.900 0.500 C 1.090 6 residues pruned to eliminate duplicates Z: 13 4.287 1.466 0.204 0.494 0.833 0.417 N 0.847 Z: 12 18.223 1.874 0.902 0.735 0.909 0.818 CB 1.373 12 residues pruned to eliminate duplicates 73 residues left after pruning, divided into chains as follows: A: 33 B: 20 C: 20 CC for partial structure against native data = 29.63 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.414, Connect. = 0.726 for dens.mod. cycle 1 = 0.300, Contrast = 0.484, Connect. = 0.749 for dens.mod. cycle 2 = 0.300, Contrast = 0.565, Connect. = 0.784 for dens.mod. cycle 3 = 0.300, Contrast = 0.569, Connect. = 0.789 for dens.mod. cycle 4 = 0.300, Contrast = 0.576, Connect. = 0.795 for dens.mod. cycle 5 = 0.300, Contrast = 0.579, Connect. = 0.799 for dens.mod. cycle 6 = 0.300, Contrast = 0.583, Connect. = 0.802 for dens.mod. cycle 7 = 0.300, Contrast = 0.583, Connect. = 0.805 for dens.mod. cycle 8 = 0.300, Contrast = 0.584, Connect. = 0.807 for dens.mod. cycle 9 = 0.300, Contrast = 0.583, Connect. = 0.809 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 800 peaks > 0.5 sigma used to seed fragment search Space for about 124 unique residues taking solvent into account 132 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 45.828 2.285 0.784 0.883 1.000 0.765 CA 1.972 B: 16 54.920 2.479 0.880 0.907 1.000 0.600 CB 2.163 18 residues pruned to eliminate duplicates C: 17 60.393 2.425 1.189 0.886 1.000 0.625 CA 2.052 16 residues pruned to eliminate duplicates D: 17 59.434 2.392 1.109 0.915 1.000 0.812 C 2.081 18 residues pruned to eliminate duplicates E: 16 42.512 2.440 0.720 0.837 0.933 0.867 CA 2.095 16 residues pruned to eliminate duplicates F: 16 51.287 2.493 0.781 0.902 1.000 0.800 CA 2.128 16 residues pruned to eliminate duplicates G: 16 54.575 2.494 0.843 0.917 1.000 0.933 CB 2.164 16 residues pruned to eliminate duplicates H: 16 57.327 2.373 1.180 0.889 1.000 0.667 C 2.060 16 residues pruned to eliminate duplicates I: 16 55.290 2.517 0.886 0.889 1.000 0.867 CA 2.165 16 residues pruned to eliminate duplicates J: 20 42.809 2.191 1.006 0.876 0.895 0.789 CA 1.815 K: 17 49.128 2.410 0.790 0.918 1.000 0.938 CA 2.009 17 residues pruned to eliminate duplicates L: 52 56.577 2.216 0.911 0.631 0.980 0.725 CB 1.687 20 residues pruned to eliminate duplicates M: 20 43.906 2.152 0.898 0.938 1.000 0.789 CA 1.715 20 residues pruned to eliminate duplicates N: 62 64.535 2.212 1.013 0.649 0.967 0.754 CB 1.669 52 residues pruned to eliminate duplicates O: 20 39.777 2.168 0.780 0.876 1.000 0.789 CA 1.718 23 residues pruned to eliminate duplicates P: 19 41.177 2.211 0.924 0.873 0.944 0.889 CA 1.759 19 residues pruned to eliminate duplicates Q: 20 38.096 2.237 0.777 0.868 0.947 0.842 CB 1.696 20 residues pruned to eliminate duplicates R: 16 59.154 2.478 1.006 0.940 1.000 0.933 CA 2.134 16 residues pruned to eliminate duplicates S: 6 8.198 1.682 0.502 0.801 1.000 0.800 CA 1.116 6 residues pruned to eliminate duplicates T: 9 21.958 2.098 1.340 0.530 1.000 0.625 CA 1.534 9 residues pruned to eliminate duplicates U: 13 18.240 2.054 0.351 0.856 0.917 0.833 CB 1.527 13 residues pruned to eliminate duplicates V: 64 55.589 2.204 0.779 0.613 0.968 0.746 CB 1.657 64 residues pruned to eliminate duplicates W: 40 36.559 2.222 0.880 0.480 0.897 0.615 CB 1.594 40 residues pruned to eliminate duplicates X: 17 54.687 2.364 1.000 0.936 1.000 0.750 CA 2.014 17 residues pruned to eliminate duplicates Y: 63 62.472 2.211 0.901 0.643 0.968 0.742 CB 1.706 63 residues pruned to eliminate duplicates Z: 19 49.993 2.269 0.996 0.926 1.000 0.889 CB 1.825 19 residues pruned to eliminate duplicates Z: 16 54.618 2.521 0.834 0.906 1.000 0.933 CA 2.169 16 residues pruned to eliminate duplicates Z: 19 43.561 2.264 0.775 0.894 1.000 0.833 CA 1.832 19 residues pruned to eliminate duplicates Z: 38 41.372 2.201 0.850 0.557 0.946 0.676 CB 1.670 38 residues pruned to eliminate duplicates Z: 12 28.537 2.157 0.993 0.683 1.000 0.909 CB 1.692 10 residues pruned to eliminate duplicates Z: 10 18.166 2.004 1.140 0.381 1.000 0.667 CB 1.603 10 residues pruned to eliminate duplicates Z: 46 46.420 2.232 0.917 0.536 0.956 0.689 CB 1.633 46 residues pruned to eliminate duplicates Z: 47 49.290 2.209 0.810 0.653 0.957 0.717 CB 1.649 47 residues pruned to eliminate duplicates Z: 19 44.575 2.255 0.788 0.938 1.000 0.833 CA 1.813 19 residues pruned to eliminate duplicates Z: 16 49.028 2.447 0.772 0.877 1.000 0.867 CB 2.120 16 residues pruned to eliminate duplicates Z: 8 20.885 2.228 1.018 0.541 1.000 0.857 CA 1.687 8 residues pruned to eliminate duplicates Z: 17 50.968 2.348 1.069 0.899 0.938 0.500 CB 2.000 17 residues pruned to eliminate duplicates Z: 18 21.486 2.122 0.800 0.424 0.941 0.588 CB 1.569 18 residues pruned to eliminate duplicates Z: 39 38.837 2.123 0.736 0.622 0.947 0.632 CB 1.608 39 residues pruned to eliminate duplicates Z: 35 42.313 2.258 0.951 0.558 0.941 0.735 CB 1.654 35 residues pruned to eliminate duplicates Z: 61 61.527 2.249 0.900 0.632 0.983 0.783 CB 1.670 61 residues pruned to eliminate duplicates Z: 51 53.610 2.219 0.813 0.628 0.980 0.660 CB 1.705 49 residues pruned to eliminate duplicates Z: 20 37.584 2.179 0.697 0.877 0.947 0.842 CA 1.787 20 residues pruned to eliminate duplicates Z: 35 46.241 2.194 0.917 0.714 0.941 0.765 CB 1.650 35 residues pruned to eliminate duplicates Z: 24 43.662 2.276 0.835 0.705 0.957 0.783 CB 1.891 24 residues pruned to eliminate duplicates Z: 50 52.928 2.200 0.851 0.647 0.939 0.796 CB 1.724 50 residues pruned to eliminate duplicates Z: 7 4.369 1.811 0.539 0.322 0.667 0.333 CB 1.167 7 residues pruned to eliminate duplicates Z: 20 41.144 2.192 0.751 0.903 1.000 0.947 CA 1.752 20 residues pruned to eliminate duplicates Z: 19 34.110 2.194 0.523 0.929 1.000 0.944 CB 1.684 19 residues pruned to eliminate duplicates Z: 62 63.271 2.242 0.839 0.667 0.967 0.738 CB 1.742 62 residues pruned to eliminate duplicates Z: 25 41.040 2.232 0.748 0.685 0.958 0.750 CB 1.891 25 residues pruned to eliminate duplicates Z: 16 14.604 2.073 0.641 0.450 0.800 0.533 CB 1.458 16 residues pruned to eliminate duplicates Z: 18 32.638 2.234 0.568 0.868 0.941 0.882 CA 1.755 18 residues pruned to eliminate duplicates Z: 34 46.593 2.184 0.792 0.718 1.000 0.758 CB 1.702 34 residues pruned to eliminate duplicates Z: 17 39.678 2.292 0.670 0.905 1.000 0.938 CB 1.845 17 residues pruned to eliminate duplicates Z: 37 42.436 2.183 0.731 0.634 0.972 0.639 CB 1.697 37 residues pruned to eliminate duplicates Z: 6 4.214 1.766 -0.144 0.631 0.800 0.800 N 1.379 Z: 13 28.402 2.074 0.965 0.785 1.000 0.833 CA 1.566 12 residues pruned to eliminate duplicates Z: 62 48.804 2.162 0.693 0.624 0.934 0.689 CB 1.625 62 residues pruned to eliminate duplicates Z: 37 40.983 2.177 0.693 0.645 0.972 0.611 CB 1.664 37 residues pruned to eliminate duplicates Z: 63 65.970 2.248 0.864 0.663 1.000 0.726 CB 1.720 63 residues pruned to eliminate duplicates Z: 6 13.343 2.052 0.765 0.680 1.000 0.600 CB 1.396 6 residues pruned to eliminate duplicates Z: 19 12.534 1.809 0.557 0.441 0.889 0.444 CB 1.254 19 residues pruned to eliminate duplicates Z: 64 58.031 2.187 0.794 0.630 0.968 0.762 CB 1.704 64 residues pruned to eliminate duplicates Z: 22 46.150 2.306 0.771 0.736 1.000 0.857 CB 1.996 18 residues pruned to eliminate duplicates Z: 17 39.763 2.347 0.662 0.911 1.000 0.875 CA 1.805 17 residues pruned to eliminate duplicates Z: 41 42.708 2.183 0.947 0.550 0.950 0.775 CB 1.593 41 residues pruned to eliminate duplicates Z: 26 32.023 2.125 0.870 0.597 0.840 0.640 CB 1.749 26 residues pruned to eliminate duplicates Z: 28 42.719 2.213 0.950 0.598 0.963 0.704 CB 1.802 28 residues pruned to eliminate duplicates Z: 6 8.366 1.464 0.931 0.744 1.000 0.800 N 1.064 6 residues pruned to eliminate duplicates Z: 15 58.396 2.559 0.909 0.939 1.000 0.714 CB 2.219 15 residues pruned to eliminate duplicates Z: 6 7.912 1.609 0.724 0.836 1.000 0.800 N 0.954 6 residues pruned to eliminate duplicates Z: 6 3.467 1.777 0.455 0.352 0.800 0.600 CB 0.880 Z: 13 23.495 1.993 0.937 0.781 1.000 0.833 CB 1.371 13 residues pruned to eliminate duplicates Z: 8 12.647 1.998 0.488 0.756 0.857 0.714 CA 1.493 8 residues pruned to eliminate duplicates Z: 34 45.812 2.188 0.818 0.707 1.000 0.727 CB 1.661 34 residues pruned to eliminate duplicates Z: 7 4.184 1.456 0.247 0.621 0.833 0.667 CA 1.007 7 residues pruned to eliminate duplicates Z: 51 50.621 2.170 0.807 0.662 0.980 0.740 CB 1.604 51 residues pruned to eliminate duplicates Z: 21 38.310 2.117 0.882 0.787 1.000 0.800 CA 1.671 21 residues pruned to eliminate duplicates Z: 78 68.765 2.240 0.918 0.617 0.922 0.688 CB 1.771 81 residues pruned to eliminate duplicates Z: 34 31.639 2.126 0.699 0.584 0.909 0.727 CB 1.548 34 residues pruned to eliminate duplicates Z: 16 32.680 2.352 0.683 0.678 0.933 0.600 CA 1.937 16 residues pruned to eliminate duplicates Z: 18 26.688 2.114 0.526 0.778 1.000 0.765 CA 1.570 18 residues pruned to eliminate duplicates Z: 36 39.853 2.197 0.724 0.580 0.943 0.714 CB 1.746 36 residues pruned to eliminate duplicates Z: 20 35.517 2.110 0.666 0.882 1.000 0.842 CB 1.677 20 residues pruned to eliminate duplicates Z: 16 52.962 2.446 1.043 0.902 0.933 0.800 CA 2.092 16 residues pruned to eliminate duplicates Z: 6 2.119 1.422 0.066 0.623 1.000 0.600 O 0.557 6 residues pruned to eliminate duplicates Z: 8 7.538 1.555 0.609 0.635 0.857 0.429 CB 1.171 8 residues pruned to eliminate duplicates Z: 30 40.635 2.167 0.821 0.670 0.966 0.724 CA 1.693 30 residues pruned to eliminate duplicates Z: 39 36.938 2.144 0.640 0.598 0.947 0.658 CB 1.639 39 residues pruned to eliminate duplicates Z: 63 63.309 2.239 0.875 0.657 0.984 0.742 CB 1.682 63 residues pruned to eliminate duplicates Z: 16 46.438 2.422 0.756 0.893 1.000 0.667 CB 2.024 16 residues pruned to eliminate duplicates Z: 6 3.644 1.721 -0.002 0.524 1.000 0.600 CB 0.926 3 residues pruned to eliminate duplicates Z: 22 32.589 2.071 0.815 0.588 1.000 0.619 CB 1.738 22 residues pruned to eliminate duplicates Z: 14 30.669 2.361 0.602 0.696 0.923 0.692 CA 2.037 14 residues pruned to eliminate duplicates Z: 17 37.510 2.365 0.844 0.753 0.938 0.750 CA 1.830 17 residues pruned to eliminate duplicates Z: 7 4.795 1.797 0.218 0.531 0.667 0.333 CB 1.302 7 residues pruned to eliminate duplicates Z: 7 5.161 1.446 0.154 0.663 1.000 0.667 CA 1.086 7 residues pruned to eliminate duplicates Z: 6 13.451 2.216 0.247 0.802 1.000 0.400 O 1.671 6 residues pruned to eliminate duplicates Z: 26 38.601 2.242 0.956 0.558 0.920 0.680 CB 1.809 26 residues pruned to eliminate duplicates Z: 21 16.385 1.951 0.801 0.330 0.900 0.400 CB 1.397 21 residues pruned to eliminate duplicates Z: 7 3.668 1.572 0.415 0.383 1.000 0.667 N 0.762 7 residues pruned to eliminate duplicates Z: 22 23.438 1.845 0.811 0.636 0.857 0.524 CA 1.573 22 residues pruned to eliminate duplicates Z: 16 25.415 2.020 0.411 0.905 1.000 0.800 CA 1.638 18 residues pruned to eliminate duplicates Z: 13 37.018 2.372 0.961 0.836 0.917 0.667 CB 1.876 13 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 5.538 1.679 0.599 0.341 0.833 0.500 CA 1.202 7 residues pruned to eliminate duplicates Z: 39 40.313 2.148 0.702 0.600 0.974 0.658 CB 1.669 39 residues pruned to eliminate duplicates Z: 38 40.198 2.169 0.731 0.630 0.973 0.622 CB 1.601 38 residues pruned to eliminate duplicates Z: 39 42.079 2.160 0.777 0.629 0.974 0.684 CB 1.618 39 residues pruned to eliminate duplicates Z: 14 13.834 2.096 0.648 0.387 0.923 0.462 CB 1.357 14 residues pruned to eliminate duplicates Z: 33 45.620 2.148 0.859 0.724 1.000 0.812 CB 1.650 33 residues pruned to eliminate duplicates Z: 8 7.398 1.892 0.896 0.293 0.714 0.286 C 1.377 8 residues pruned to eliminate duplicates Z: 14 16.344 1.979 1.056 0.404 0.846 0.615 CB 1.456 14 residues pruned to eliminate duplicates Z: 34 41.997 2.223 0.725 0.691 0.939 0.667 CB 1.705 34 residues pruned to eliminate duplicates Z: 64 55.165 2.160 0.818 0.634 0.968 0.603 CB 1.611 64 residues pruned to eliminate duplicates Z: 63 63.759 2.228 1.007 0.642 0.952 0.726 CB 1.666 63 residues pruned to eliminate duplicates Z: 22 31.857 2.247 0.844 0.519 0.952 0.571 CB 1.730 22 residues pruned to eliminate duplicates Z: 63 61.777 2.235 0.849 0.640 0.952 0.694 CB 1.750 63 residues pruned to eliminate duplicates Z: 53 54.637 2.190 0.818 0.653 0.981 0.673 CB 1.683 53 residues pruned to eliminate duplicates Z: 41 48.872 2.234 1.003 0.585 0.950 0.775 CB 1.676 41 residues pruned to eliminate duplicates Z: 64 65.992 2.229 0.928 0.658 0.952 0.762 CB 1.753 64 residues pruned to eliminate duplicates Z: 16 32.583 2.193 0.962 0.575 1.000 0.600 CB 1.819 16 residues pruned to eliminate duplicates Z: 51 58.300 2.217 0.990 0.647 0.980 0.720 CB 1.663 51 residues pruned to eliminate duplicates Z: 50 56.698 2.255 0.858 0.663 0.980 0.714 CB 1.697 50 residues pruned to eliminate duplicates Z: 62 62.315 2.236 0.839 0.638 0.984 0.705 CB 1.733 62 residues pruned to eliminate duplicates Z: 41 45.434 2.271 0.846 0.540 0.975 0.725 CB 1.690 41 residues pruned to eliminate duplicates Z: 52 48.301 2.219 0.721 0.617 0.980 0.725 CB 1.617 52 residues pruned to eliminate duplicates Z: 51 53.450 2.239 0.787 0.640 0.980 0.720 CB 1.692 51 residues pruned to eliminate duplicates Z: 62 59.791 2.249 0.872 0.652 0.918 0.754 CB 1.720 62 residues pruned to eliminate duplicates Z: 64 57.993 2.177 0.879 0.648 0.968 0.714 CB 1.607 64 residues pruned to eliminate duplicates Z: 27 27.797 2.089 0.754 0.576 0.846 0.692 CA 1.633 27 residues pruned to eliminate duplicates Z: 40 43.063 2.232 0.811 0.555 0.974 0.718 CB 1.660 40 residues pruned to eliminate duplicates Z: 62 59.148 2.203 1.004 0.622 0.934 0.656 CB 1.636 62 residues pruned to eliminate duplicates Z: 43 46.425 2.182 0.917 0.577 0.976 0.738 CB 1.628 43 residues pruned to eliminate duplicates Z: 62 55.128 2.175 0.860 0.597 0.951 0.705 CB 1.672 62 residues pruned to eliminate duplicates Z: 64 53.140 2.181 0.736 0.618 0.952 0.698 CB 1.661 64 residues pruned to eliminate duplicates Z: 22 40.748 2.114 1.105 0.765 0.952 0.524 CA 1.658 22 residues pruned to eliminate duplicates Z: 37 43.099 2.196 0.842 0.635 0.917 0.583 CB 1.707 37 residues pruned to eliminate duplicates Z: 37 44.536 2.175 0.749 0.637 1.000 0.611 CB 1.716 37 residues pruned to eliminate duplicates Z: 38 45.444 2.178 0.817 0.625 1.000 0.649 CB 1.678 38 residues pruned to eliminate duplicates Z: 23 33.930 2.186 0.622 0.777 0.955 0.727 CA 1.675 23 residues pruned to eliminate duplicates Z: 23 35.133 2.098 0.887 0.778 0.909 0.773 CB 1.629 23 residues pruned to eliminate duplicates Z: 22 42.158 2.200 0.850 0.792 1.000 0.714 CA 1.749 22 residues pruned to eliminate duplicates Z: 38 41.282 2.187 0.780 0.609 0.919 0.595 CB 1.710 38 residues pruned to eliminate duplicates Z: 26 38.530 2.135 0.879 0.753 0.960 0.680 CB 1.598 26 residues pruned to eliminate duplicates Z: 26 35.941 2.133 0.847 0.721 0.920 0.760 CA 1.624 26 residues pruned to eliminate duplicates Z: 39 41.390 2.129 0.783 0.642 0.974 0.658 CB 1.591 39 residues pruned to eliminate duplicates Z: 37 38.033 2.175 0.745 0.598 0.917 0.694 CB 1.659 37 residues pruned to eliminate duplicates Z: 38 39.565 2.151 0.711 0.598 0.973 0.595 CB 1.655 38 residues pruned to eliminate duplicates Z: 38 44.937 2.172 0.864 0.621 0.973 0.568 CB 1.672 38 residues pruned to eliminate duplicates Z: 21 39.193 2.207 0.837 0.802 0.950 0.800 CA 1.748 21 residues pruned to eliminate duplicates Z: 27 33.524 2.078 0.710 0.716 0.962 0.769 CB 1.582 27 residues pruned to eliminate duplicates Z: 39 43.148 2.136 0.818 0.589 0.974 0.579 CB 1.700 39 residues pruned to eliminate duplicates Z: 21 43.820 2.200 0.916 0.827 1.000 0.700 CA 1.752 21 residues pruned to eliminate duplicates Z: 85 68.898 2.277 0.781 0.642 0.929 0.726 CB 1.748 85 residues pruned to eliminate duplicates Z: 25 38.951 2.214 0.927 0.643 0.917 0.625 CB 1.778 25 residues pruned to eliminate duplicates Z: 23 47.391 2.328 0.878 0.687 1.000 0.682 CB 1.947 23 residues pruned to eliminate duplicates Z: 24 42.841 2.285 0.750 0.690 1.000 0.696 CB 1.877 24 residues pruned to eliminate duplicates Z: 24 42.544 2.265 0.879 0.663 0.957 0.696 CB 1.872 24 residues pruned to eliminate duplicates Z: 26 38.710 2.175 0.950 0.646 0.920 0.720 CB 1.732 26 residues pruned to eliminate duplicates Z: 24 43.836 2.291 0.714 0.716 1.000 0.696 CB 1.914 24 residues pruned to eliminate duplicates Z: 23 46.172 2.329 0.863 0.695 0.955 0.636 CB 1.989 23 residues pruned to eliminate duplicates Z: 25 38.956 2.221 0.818 0.645 0.917 0.583 CB 1.876 25 residues pruned to eliminate duplicates Z: 25 41.497 2.234 0.975 0.650 0.917 0.708 CB 1.822 25 residues pruned to eliminate duplicates Z: 24 46.606 2.295 0.928 0.709 0.957 0.739 CB 1.899 24 residues pruned to eliminate duplicates Z: 26 43.229 2.191 0.930 0.652 1.000 0.680 CB 1.775 26 residues pruned to eliminate duplicates Z: 24 39.676 2.277 0.910 0.703 0.870 0.783 CB 1.819 24 residues pruned to eliminate duplicates Z: 26 38.660 2.201 0.682 0.656 1.000 0.800 CB 1.807 26 residues pruned to eliminate duplicates Z: 22 49.252 2.347 0.959 0.748 0.952 0.762 CB 1.968 22 residues pruned to eliminate duplicates Z: 26 39.790 2.190 0.763 0.654 1.000 0.800 CB 1.785 26 residues pruned to eliminate duplicates Z: 26 39.786 2.172 0.731 0.653 1.000 0.760 CB 1.836 26 residues pruned to eliminate duplicates Z: 23 47.330 2.309 0.822 0.727 1.000 0.773 CA 1.955 23 residues pruned to eliminate duplicates 79 residues left after pruning, divided into chains as follows: A: 79 CC for partial structure against native data = 39.22 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.476, Connect. = 0.749 for dens.mod. cycle 1 = 0.300, Contrast = 0.532, Connect. = 0.772 for dens.mod. cycle 2 = 0.300, Contrast = 0.615, Connect. = 0.801 for dens.mod. cycle 3 = 0.300, Contrast = 0.610, Connect. = 0.804 for dens.mod. cycle 4 = 0.300, Contrast = 0.609, Connect. = 0.807 for dens.mod. cycle 5 = 0.300, Contrast = 0.607, Connect. = 0.808 for dens.mod. cycle 6 = 0.300, Contrast = 0.606, Connect. = 0.811 for dens.mod. cycle 7 = 0.300, Contrast = 0.604, Connect. = 0.812 for dens.mod. cycle 8 = 0.300, Contrast = 0.603, Connect. = 0.813 for dens.mod. cycle 9 = 0.300, Contrast = 0.601, Connect. = 0.814 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 749 peaks > 0.5 sigma used to seed fragment search Space for about 124 unique residues taking solvent into account 143 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 56.290 2.556 0.827 0.937 1.000 0.933 CB 2.166 B: 17 63.527 2.437 1.161 0.909 1.000 0.875 CB 2.141 17 residues pruned to eliminate duplicates C: 17 55.409 2.480 0.926 0.898 1.000 0.875 CB 2.074 17 residues pruned to eliminate duplicates D: 17 59.132 2.440 1.030 0.885 1.000 0.750 CB 2.155 17 residues pruned to eliminate duplicates E: 16 52.191 2.532 0.773 0.903 1.000 0.867 CB 2.139 16 residues pruned to eliminate duplicates F: 16 50.633 2.440 0.827 0.921 1.000 1.000 CB 2.063 16 residues pruned to eliminate duplicates G: 16 62.766 2.553 1.072 0.932 1.000 1.000 CB 2.139 16 residues pruned to eliminate duplicates H: 17 53.741 2.430 0.884 0.873 1.000 0.750 CB 2.138 17 residues pruned to eliminate duplicates I: 16 70.696 2.583 1.297 0.920 1.000 0.933 CB 2.167 16 residues pruned to eliminate duplicates J: 16 56.896 2.543 0.864 0.929 1.000 0.933 CB 2.169 16 residues pruned to eliminate duplicates K: 16 68.010 2.545 1.358 0.920 1.000 0.733 CB 2.060 16 residues pruned to eliminate duplicates L: 16 61.852 2.547 1.043 0.930 1.000 0.933 CB 2.145 16 residues pruned to eliminate duplicates M: 18 53.142 2.333 0.992 0.910 1.000 0.882 CB 1.966 18 residues pruned to eliminate duplicates N: 19 40.801 2.134 1.072 0.893 1.000 0.778 CB 1.561 O: 17 57.684 2.468 1.041 0.898 1.000 0.875 CB 2.048 17 residues pruned to eliminate duplicates P: 16 55.719 2.554 0.867 0.928 1.000 1.000 CB 2.112 16 residues pruned to eliminate duplicates Q: 19 50.236 2.248 1.154 0.914 1.000 0.556 CB 1.729 19 residues pruned to eliminate duplicates R: 20 48.341 2.211 1.091 0.903 1.000 0.895 CB 1.710 20 residues pruned to eliminate duplicates S: 17 62.104 2.484 1.016 0.919 1.000 0.875 CB 2.185 17 residues pruned to eliminate duplicates T: 53 54.796 2.253 0.867 0.634 0.962 0.654 CB 1.657 21 residues pruned to eliminate duplicates U: 16 49.688 2.542 0.643 0.919 1.000 0.933 CB 2.164 16 residues pruned to eliminate duplicates V: 19 51.182 2.247 1.199 0.939 1.000 0.833 CB 1.697 19 residues pruned to eliminate duplicates W: 63 61.940 2.272 0.873 0.617 0.968 0.694 CB 1.711 53 residues pruned to eliminate duplicates X: 18 63.401 2.328 1.270 0.933 1.000 0.882 CB 2.031 18 residues pruned to eliminate duplicates Y: 35 39.121 2.264 0.802 0.549 0.941 0.765 CB 1.665 35 residues pruned to eliminate duplicates Z: 20 40.064 2.222 0.861 0.883 1.000 0.684 CB 1.607 20 residues pruned to eliminate duplicates Z: 61 62.317 2.303 0.875 0.639 0.917 0.767 CB 1.785 61 residues pruned to eliminate duplicates Z: 28 37.328 2.238 0.773 0.542 1.000 0.815 CB 1.737 28 residues pruned to eliminate duplicates Z: 20 40.837 2.138 0.870 0.927 1.000 0.842 CB 1.643 20 residues pruned to eliminate duplicates Z: 52 53.703 2.207 0.985 0.639 0.941 0.765 CB 1.601 52 residues pruned to eliminate duplicates Z: 24 24.822 2.119 0.750 0.486 0.913 0.739 CB 1.550 24 residues pruned to eliminate duplicates Z: 15 51.279 2.565 0.802 0.885 1.000 0.786 CB 2.142 15 residues pruned to eliminate duplicates Z: 15 28.485 2.296 0.848 0.623 0.929 0.643 CA 1.721 15 residues pruned to eliminate duplicates Z: 20 42.208 2.153 0.880 0.932 1.000 0.895 CB 1.670 20 residues pruned to eliminate duplicates Z: 18 22.871 2.145 0.566 0.540 0.941 0.588 CA 1.687 18 residues pruned to eliminate duplicates Z: 22 42.679 2.327 0.858 0.743 0.905 0.810 CB 1.916 22 residues pruned to eliminate duplicates Z: 48 57.347 2.356 0.846 0.661 0.915 0.681 CB 1.810 43 residues pruned to eliminate duplicates Z: 28 39.246 2.255 0.790 0.613 0.926 0.741 CB 1.816 28 residues pruned to eliminate duplicates Z: 29 34.274 2.260 0.742 0.545 0.929 0.643 CB 1.696 29 residues pruned to eliminate duplicates Z: 50 56.214 2.258 0.835 0.655 0.980 0.714 CB 1.712 50 residues pruned to eliminate duplicates Z: 23 45.370 2.327 0.955 0.737 0.909 0.773 CB 1.891 23 residues pruned to eliminate duplicates Z: 19 37.374 2.224 0.961 0.929 0.889 0.889 CB 1.590 19 residues pruned to eliminate duplicates Z: 17 55.483 2.414 1.118 0.906 1.000 0.875 CB 1.929 20 residues pruned to eliminate duplicates Z: 55 44.785 2.176 0.780 0.583 0.926 0.648 CB 1.569 55 residues pruned to eliminate duplicates Z: 51 51.185 2.218 0.866 0.637 0.980 0.700 CB 1.570 51 residues pruned to eliminate duplicates Z: 29 35.543 2.243 0.703 0.556 0.964 0.786 CB 1.726 29 residues pruned to eliminate duplicates Z: 18 43.082 2.256 1.034 0.860 1.000 0.529 CB 1.674 18 residues pruned to eliminate duplicates Z: 30 33.050 2.233 0.701 0.499 0.931 0.759 CB 1.736 30 residues pruned to eliminate duplicates Z: 6 8.929 1.522 0.689 0.780 1.000 0.800 C 1.213 6 residues pruned to eliminate duplicates Z: 37 44.046 2.189 0.855 0.655 0.972 0.694 CB 1.609 37 residues pruned to eliminate duplicates Z: 18 29.387 2.214 0.529 0.902 0.941 0.824 CB 1.597 18 residues pruned to eliminate duplicates Z: 45 49.088 2.188 0.880 0.677 0.977 0.773 CB 1.564 45 residues pruned to eliminate duplicates Z: 8 4.001 1.557 0.090 0.602 0.857 0.571 CB 0.943 8 residues pruned to eliminate duplicates Z: 64 59.070 2.269 0.781 0.618 0.968 0.762 CB 1.702 64 residues pruned to eliminate duplicates Z: 19 41.397 2.259 0.754 0.919 1.000 1.000 CB 1.735 19 residues pruned to eliminate duplicates Z: 25 40.937 2.374 0.942 0.563 0.958 0.625 CA 1.780 25 residues pruned to eliminate duplicates Z: 20 38.971 2.181 0.894 0.914 0.947 0.895 CB 1.615 20 residues pruned to eliminate duplicates Z: 20 24.636 2.070 0.915 0.508 0.947 0.789 CB 1.493 20 residues pruned to eliminate duplicates Z: 17 62.557 2.420 1.155 0.933 1.000 0.875 CB 2.093 17 residues pruned to eliminate duplicates Z: 63 58.400 2.220 0.850 0.637 0.952 0.758 CB 1.670 63 residues pruned to eliminate duplicates Z: 20 31.184 2.165 0.522 0.922 0.947 0.895 CB 1.611 20 residues pruned to eliminate duplicates Z: 63 54.684 2.210 0.842 0.594 0.968 0.742 CB 1.612 61 residues pruned to eliminate duplicates Z: 23 43.115 2.337 0.770 0.727 0.955 0.818 CB 1.898 23 residues pruned to eliminate duplicates Z: 37 42.130 2.223 0.720 0.649 0.972 0.750 CB 1.643 37 residues pruned to eliminate duplicates Z: 15 15.699 2.021 0.568 0.371 0.929 0.500 CB 1.638 15 residues pruned to eliminate duplicates Z: 65 55.872 2.263 0.815 0.589 0.922 0.750 CB 1.693 65 residues pruned to eliminate duplicates Z: 37 44.661 2.221 0.856 0.631 0.972 0.722 CB 1.643 37 residues pruned to eliminate duplicates Z: 22 45.499 2.328 0.820 0.745 0.952 0.857 CB 1.976 22 residues pruned to eliminate duplicates Z: 63 63.560 2.277 0.840 0.650 0.984 0.774 CB 1.703 63 residues pruned to eliminate duplicates Z: 34 50.778 2.206 0.962 0.731 1.000 0.727 CB 1.659 34 residues pruned to eliminate duplicates Z: 10 26.718 2.366 0.263 0.918 1.000 0.889 CA 2.103 10 residues pruned to eliminate duplicates Z: 12 13.586 1.915 0.511 0.493 0.909 0.545 CB 1.569 12 residues pruned to eliminate duplicates Z: 25 23.809 2.054 0.581 0.477 0.917 0.667 CB 1.670 25 residues pruned to eliminate duplicates Z: 9 17.666 1.962 1.306 0.748 0.875 0.500 CB 1.264 9 residues pruned to eliminate duplicates Z: 27 45.431 2.223 0.838 0.798 1.000 0.769 CB 1.680 28 residues pruned to eliminate duplicates Z: 16 40.808 2.422 0.829 0.729 0.933 0.733 CA 2.074 16 residues pruned to eliminate duplicates Z: 6 4.411 1.622 -0.074 0.601 1.000 0.400 CA 1.192 6 residues pruned to eliminate duplicates Z: 19 44.644 2.284 0.799 0.777 1.000 0.889 C 2.004 19 residues pruned to eliminate duplicates Z: 21 37.522 2.072 0.893 0.876 1.000 0.850 CB 1.555 21 residues pruned to eliminate duplicates Z: 19 39.637 2.229 0.801 0.922 1.000 0.722 CB 1.636 19 residues pruned to eliminate duplicates Z: 28 43.065 2.191 0.801 0.774 1.000 0.778 CB 1.648 28 residues pruned to eliminate duplicates Z: 6 3.010 1.736 -0.127 0.591 0.800 0.400 CA 1.018 6 residues pruned to eliminate duplicates Z: 63 64.410 2.285 0.854 0.642 0.984 0.774 CB 1.718 63 residues pruned to eliminate duplicates Z: 28 37.813 2.153 0.935 0.737 0.926 0.778 CB 1.525 27 residues pruned to eliminate duplicates Z: 9 4.220 1.649 -0.178 0.495 0.875 0.500 CA 1.263 9 residues pruned to eliminate duplicates Z: 8 5.285 1.732 0.818 0.177 0.857 0.286 CB 1.093 8 residues pruned to eliminate duplicates Z: 20 33.912 2.147 0.773 0.916 0.947 0.842 CB 1.524 20 residues pruned to eliminate duplicates Z: 6 2.250 1.415 0.192 0.757 0.400 0.400 CA 1.187 6 residues pruned to eliminate duplicates Z: 8 6.703 1.570 0.241 0.635 1.000 0.571 CB 1.146 8 residues pruned to eliminate duplicates Z: 6 4.890 1.430 0.697 0.590 0.800 0.600 CB 1.033 Z: 39 43.621 2.154 0.921 0.625 0.974 0.658 CB 1.561 45 residues pruned to eliminate duplicates Z: 7 4.248 1.652 0.314 0.404 0.667 0.500 CA 1.326 7 residues pruned to eliminate duplicates Z: 19 32.735 2.041 0.985 0.800 1.000 0.778 CB 1.465 19 residues pruned to eliminate duplicates Z: 20 39.454 2.180 0.949 0.813 1.000 0.895 CB 1.622 20 residues pruned to eliminate duplicates Z: 19 35.747 2.249 0.635 0.908 1.000 0.833 CB 1.628 19 residues pruned to eliminate duplicates Z: 9 6.001 1.542 0.313 0.491 0.875 0.500 N 1.208 Z: 12 6.767 1.718 0.383 0.331 0.909 0.273 CB 1.137 12 residues pruned to eliminate duplicates Z: 16 26.524 2.291 0.809 0.560 0.933 0.667 CB 1.670 16 residues pruned to eliminate duplicates Z: 27 33.956 2.137 0.564 0.783 1.000 0.731 CB 1.553 27 residues pruned to eliminate duplicates Z: 35 41.226 2.268 0.698 0.682 0.941 0.735 CB 1.650 35 residues pruned to eliminate duplicates Z: 36 43.378 2.230 0.712 0.682 1.000 0.771 CB 1.624 36 residues pruned to eliminate duplicates Z: 33 28.356 2.102 0.746 0.451 0.906 0.500 CB 1.585 33 residues pruned to eliminate duplicates Z: 14 22.363 1.935 0.918 0.686 1.000 0.923 CA 1.409 14 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 36 46.426 2.245 0.809 0.637 1.000 0.657 CB 1.700 36 residues pruned to eliminate duplicates Z: 62 57.553 2.242 0.826 0.604 0.967 0.607 CB 1.686 62 residues pruned to eliminate duplicates Z: 21 44.012 2.242 0.938 0.834 1.000 0.750 CB 1.698 21 residues pruned to eliminate duplicates Z: 23 39.634 2.201 0.891 0.780 0.955 0.727 CB 1.662 23 residues pruned to eliminate duplicates Z: 38 35.016 2.073 0.835 0.574 0.946 0.595 CB 1.490 38 residues pruned to eliminate duplicates Z: 37 47.540 2.243 0.941 0.639 0.972 0.694 CB 1.643 37 residues pruned to eliminate duplicates Z: 25 36.342 2.081 1.028 0.703 0.958 0.667 CB 1.524 25 residues pruned to eliminate duplicates Z: 38 47.689 2.221 0.945 0.627 1.000 0.703 CB 1.611 38 residues pruned to eliminate duplicates Z: 37 44.939 2.225 0.909 0.614 0.972 0.639 CB 1.628 37 residues pruned to eliminate duplicates Z: 39 40.175 2.182 0.797 0.612 0.921 0.579 CB 1.623 39 residues pruned to eliminate duplicates Z: 38 44.424 2.218 0.906 0.623 0.946 0.676 CB 1.626 38 residues pruned to eliminate duplicates Z: 38 41.055 2.195 0.820 0.598 0.946 0.622 CB 1.627 38 residues pruned to eliminate duplicates Z: 38 46.706 2.214 0.902 0.614 1.000 0.703 CB 1.637 38 residues pruned to eliminate duplicates Z: 40 40.717 2.141 0.835 0.589 0.974 0.667 CB 1.564 40 residues pruned to eliminate duplicates Z: 37 45.357 2.216 0.865 0.642 0.972 0.694 CB 1.648 37 residues pruned to eliminate duplicates Z: 37 44.667 2.227 0.830 0.637 0.972 0.694 CB 1.653 37 residues pruned to eliminate duplicates Z: 37 44.175 2.228 0.760 0.656 1.000 0.722 CB 1.624 37 residues pruned to eliminate duplicates Z: 39 37.895 2.175 0.718 0.597 0.947 0.632 CB 1.582 39 residues pruned to eliminate duplicates Z: 64 58.749 2.270 0.797 0.623 0.984 0.667 CB 1.642 64 residues pruned to eliminate duplicates Z: 38 40.865 2.184 0.769 0.634 0.973 0.730 CB 1.577 38 residues pruned to eliminate duplicates Z: 37 42.268 2.234 0.754 0.639 0.972 0.750 CB 1.623 37 residues pruned to eliminate duplicates Z: 39 39.591 2.205 0.692 0.607 0.974 0.658 CB 1.596 39 residues pruned to eliminate duplicates Z: 37 45.369 2.236 0.864 0.649 0.972 0.750 CB 1.625 37 residues pruned to eliminate duplicates Z: 37 43.299 2.246 0.773 0.647 0.972 0.722 CB 1.626 37 residues pruned to eliminate duplicates Z: 39 40.586 2.136 0.824 0.606 0.974 0.579 CB 1.568 39 residues pruned to eliminate duplicates Z: 37 45.736 2.235 0.900 0.641 0.972 0.667 CB 1.618 37 residues pruned to eliminate duplicates Z: 38 46.418 2.213 0.902 0.624 1.000 0.595 CB 1.614 38 residues pruned to eliminate duplicates Z: 37 42.026 2.231 0.746 0.657 0.972 0.806 CB 1.598 37 residues pruned to eliminate duplicates Z: 37 43.594 2.201 0.839 0.630 1.000 0.778 CB 1.587 37 residues pruned to eliminate duplicates Z: 38 45.981 2.208 0.964 0.634 0.946 0.676 CB 1.625 38 residues pruned to eliminate duplicates Z: 37 48.291 2.233 0.996 0.650 0.944 0.667 CB 1.663 37 residues pruned to eliminate duplicates Z: 64 61.580 2.274 0.862 0.627 0.952 0.730 CB 1.707 64 residues pruned to eliminate duplicates Z: 64 61.164 2.268 0.835 0.626 0.968 0.698 CB 1.697 64 residues pruned to eliminate duplicates Z: 63 59.252 2.239 0.844 0.625 0.968 0.677 CB 1.674 63 residues pruned to eliminate duplicates Z: 53 54.115 2.213 0.924 0.642 0.942 0.712 CB 1.638 53 residues pruned to eliminate duplicates Z: 51 54.772 2.260 0.856 0.640 0.980 0.680 CB 1.653 51 residues pruned to eliminate duplicates Z: 47 47.343 2.250 0.820 0.630 0.957 0.739 CB 1.577 47 residues pruned to eliminate duplicates Z: 16 31.679 2.330 0.895 0.549 1.000 0.600 CA 1.765 16 residues pruned to eliminate duplicates Z: 28 39.097 2.315 0.749 0.576 0.926 0.667 CA 1.865 28 residues pruned to eliminate duplicates Z: 62 59.370 2.273 0.817 0.639 0.967 0.738 CB 1.670 62 residues pruned to eliminate duplicates Z: 68 57.576 2.245 0.852 0.609 0.910 0.746 CB 1.676 68 residues pruned to eliminate duplicates Z: 53 51.397 2.235 0.850 0.617 0.962 0.712 CB 1.605 53 residues pruned to eliminate duplicates Z: 48 47.953 2.267 0.744 0.642 0.957 0.787 CB 1.618 48 residues pruned to eliminate duplicates Z: 31 38.604 2.296 0.912 0.510 0.967 0.733 CB 1.644 31 residues pruned to eliminate duplicates Z: 16 23.851 2.263 0.899 0.531 0.867 0.667 CB 1.603 16 residues pruned to eliminate duplicates Z: 20 32.033 2.364 0.688 0.561 0.947 0.579 CA 1.832 20 residues pruned to eliminate duplicates Z: 64 57.602 2.253 0.822 0.609 0.952 0.746 CB 1.674 64 residues pruned to eliminate duplicates Z: 64 61.606 2.264 0.853 0.621 0.968 0.698 CB 1.705 64 residues pruned to eliminate duplicates Z: 61 62.367 2.302 0.859 0.635 0.983 0.733 CB 1.687 61 residues pruned to eliminate duplicates Z: 27 40.865 2.345 0.820 0.572 0.962 0.654 CA 1.821 27 residues pruned to eliminate duplicates Z: 25 45.041 2.394 1.003 0.586 1.000 0.792 CB 1.766 25 residues pruned to eliminate duplicates Z: 62 67.132 2.300 0.915 0.644 0.984 0.754 CB 1.735 63 residues pruned to eliminate duplicates Z: 6 9.236 1.610 1.579 0.447 1.000 1.000 CA 1.051 6 residues pruned to eliminate duplicates Z: 21 41.066 2.372 1.015 0.590 0.950 0.700 CB 1.855 21 residues pruned to eliminate duplicates Z: 61 61.446 2.273 0.922 0.612 0.967 0.717 CB 1.690 60 residues pruned to eliminate duplicates Z: 16 38.674 2.383 0.715 0.785 0.933 0.800 CA 2.037 16 residues pruned to eliminate duplicates Z: 24 43.525 2.288 0.826 0.711 0.957 0.826 CB 1.875 24 residues pruned to eliminate duplicates Z: 22 56.380 2.398 1.019 0.781 1.000 0.810 CB 1.984 20 residues pruned to eliminate duplicates Z: 16 62.309 2.550 1.034 0.922 1.000 0.800 CB 2.180 16 residues pruned to eliminate duplicates Z: 24 44.815 2.298 0.883 0.712 0.957 0.783 CB 1.863 24 residues pruned to eliminate duplicates Z: 23 49.935 2.344 1.016 0.739 0.955 0.727 CB 1.905 23 residues pruned to eliminate duplicates Z: 22 56.661 2.401 1.076 0.779 1.000 0.762 CB 1.939 22 residues pruned to eliminate duplicates Z: 23 49.436 2.343 0.954 0.739 0.955 0.773 CB 1.947 23 residues pruned to eliminate duplicates Z: 23 53.219 2.331 1.083 0.772 1.000 0.727 CB 1.838 23 residues pruned to eliminate duplicates Z: 85 80.468 2.310 0.941 0.636 0.976 0.774 CB 1.766 85 residues pruned to eliminate duplicates Z: 23 50.926 2.341 1.038 0.744 0.955 0.727 CB 1.917 23 residues pruned to eliminate duplicates Z: 23 48.586 2.328 1.022 0.741 0.955 0.773 CB 1.858 23 residues pruned to eliminate duplicates Z: 21 58.862 2.471 1.152 0.774 0.950 0.650 CB 2.045 21 residues pruned to eliminate duplicates Z: 15 63.500 2.612 1.062 0.918 1.000 0.714 CB 2.223 15 residues pruned to eliminate duplicates Z: 48 63.919 2.389 1.020 0.628 0.936 0.723 CB 1.829 48 residues pruned to eliminate duplicates Z: 20 57.337 2.439 1.030 0.808 0.947 0.789 CB 2.143 20 residues pruned to eliminate duplicates 83 residues left after pruning, divided into chains as follows: A: 83 CC for partial structure against native data = 41.65 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.468, Connect. = 0.753 for dens.mod. cycle 1 = 0.300, Contrast = 0.523, Connect. = 0.775 for dens.mod. cycle 2 = 0.300, Contrast = 0.607, Connect. = 0.805 for dens.mod. cycle 3 = 0.300, Contrast = 0.602, Connect. = 0.806 for dens.mod. cycle 4 = 0.300, Contrast = 0.605, Connect. = 0.809 for dens.mod. cycle 5 = 0.300, Contrast = 0.603, Connect. = 0.811 for dens.mod. cycle 6 = 0.300, Contrast = 0.604, Connect. = 0.812 for dens.mod. cycle 7 = 0.300, Contrast = 0.603, Connect. = 0.814 for dens.mod. cycle 8 = 0.300, Contrast = 0.603, Connect. = 0.815 for dens.mod. cycle 9 = 0.300, Contrast = 0.601, Connect. = 0.816 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 777 peaks > 0.5 sigma used to seed fragment search Space for about 124 unique residues taking solvent into account 140 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 20.293 2.144 0.384 0.884 1.000 0.750 CA 1.748 B: 16 49.403 2.455 0.915 0.912 0.933 0.867 CB 2.059 9 residues pruned to eliminate duplicates C: 16 67.469 2.539 1.292 0.914 1.000 0.467 CB 2.118 16 residues pruned to eliminate duplicates D: 16 59.332 2.560 0.922 0.909 1.000 0.800 CB 2.210 16 residues pruned to eliminate duplicates E: 17 59.404 2.470 1.045 0.922 1.000 0.812 CB 2.068 17 residues pruned to eliminate duplicates F: 17 50.881 2.421 0.744 0.916 1.000 0.812 CB 2.128 17 residues pruned to eliminate duplicates G: 16 63.727 2.532 1.104 0.937 1.000 1.000 CB 2.150 16 residues pruned to eliminate duplicates H: 18 57.408 2.333 1.168 0.869 1.000 0.647 CB 2.012 18 residues pruned to eliminate duplicates I: 17 49.979 2.412 0.736 0.902 1.000 0.938 CB 2.129 17 residues pruned to eliminate duplicates J: 17 51.699 2.408 0.866 0.881 1.000 0.812 CB 2.083 17 residues pruned to eliminate duplicates K: 17 59.831 2.390 1.185 0.917 1.000 0.562 CB 2.022 16 residues pruned to eliminate duplicates L: 16 65.587 2.548 1.224 0.904 1.000 0.600 CB 2.128 17 residues pruned to eliminate duplicates M: 17 63.013 2.395 1.220 0.924 1.000 0.750 C 2.081 17 residues pruned to eliminate duplicates N: 17 49.922 2.410 0.716 0.899 1.000 0.938 CB 2.157 16 residues pruned to eliminate duplicates O: 20 43.372 2.194 1.138 0.913 0.947 0.789 CB 1.585 P: 19 49.609 2.272 1.085 0.947 1.000 0.944 CB 1.705 20 residues pruned to eliminate duplicates Q: 16 68.745 2.522 1.319 0.931 1.000 0.800 CB 2.121 17 residues pruned to eliminate duplicates R: 19 51.299 2.269 1.146 0.930 1.000 0.889 CB 1.736 19 residues pruned to eliminate duplicates S: 26 41.206 2.303 0.897 0.627 0.960 0.680 CA 1.743 T: 16 56.328 2.538 0.892 0.896 1.000 0.867 CB 2.169 16 residues pruned to eliminate duplicates U: 20 41.436 2.162 1.091 0.943 1.000 0.789 CB 1.458 20 residues pruned to eliminate duplicates V: 27 43.910 2.343 0.836 0.626 0.962 0.808 CA 1.849 26 residues pruned to eliminate duplicates W: 62 63.726 2.291 0.885 0.617 0.984 0.689 CB 1.720 48 residues pruned to eliminate duplicates X: 63 64.417 2.291 0.887 0.620 0.984 0.742 CB 1.717 62 residues pruned to eliminate duplicates Y: 84 77.268 2.291 0.966 0.661 0.952 0.735 CB 1.704 80 residues pruned to eliminate duplicates Z: 21 38.809 2.183 1.007 0.912 0.900 0.750 CB 1.559 21 residues pruned to eliminate duplicates Z: 15 57.383 2.525 1.090 0.921 1.000 1.000 CB 2.045 15 residues pruned to eliminate duplicates Z: 63 60.870 2.288 0.829 0.637 0.968 0.758 CB 1.679 63 residues pruned to eliminate duplicates Z: 47 48.567 2.169 0.947 0.658 0.935 0.826 CB 1.566 47 residues pruned to eliminate duplicates Z: 17 47.967 2.480 0.583 0.890 1.000 0.812 CA 2.197 17 residues pruned to eliminate duplicates Z: 19 43.390 2.259 0.866 0.917 1.000 0.778 CB 1.712 19 residues pruned to eliminate duplicates Z: 22 51.348 2.391 0.901 0.762 1.000 0.857 CB 1.953 22 residues pruned to eliminate duplicates Z: 19 36.822 2.187 0.808 0.935 1.000 0.778 CB 1.530 19 residues pruned to eliminate duplicates Z: 17 52.003 2.344 1.005 0.948 1.000 0.438 CB 1.911 17 residues pruned to eliminate duplicates Z: 20 42.240 2.154 1.036 0.904 1.000 0.684 CB 1.574 20 residues pruned to eliminate duplicates Z: 22 43.974 2.351 0.776 0.778 0.952 0.762 CB 1.888 22 residues pruned to eliminate duplicates Z: 17 52.024 2.365 1.006 0.868 1.000 0.875 CB 2.004 17 residues pruned to eliminate duplicates Z: 27 37.958 2.325 0.779 0.539 0.962 0.692 CA 1.802 27 residues pruned to eliminate duplicates Z: 63 55.044 2.279 0.779 0.640 0.935 0.710 CB 1.617 63 residues pruned to eliminate duplicates Z: 22 42.101 2.364 0.688 0.784 0.952 0.905 CB 1.883 22 residues pruned to eliminate duplicates Z: 53 47.495 2.211 0.796 0.583 0.981 0.654 CB 1.562 53 residues pruned to eliminate duplicates Z: 14 30.130 2.409 0.774 0.660 0.923 0.615 CB 1.826 14 residues pruned to eliminate duplicates Z: 8 12.885 2.147 0.561 0.503 0.857 0.714 CA 1.690 8 residues pruned to eliminate duplicates Z: 20 37.545 2.195 0.745 0.897 1.000 0.895 CB 1.610 20 residues pruned to eliminate duplicates Z: 66 55.498 2.244 0.777 0.580 0.938 0.723 CB 1.703 66 residues pruned to eliminate duplicates Z: 64 57.029 2.258 0.763 0.609 0.984 0.746 CB 1.653 64 residues pruned to eliminate duplicates Z: 18 38.120 2.193 0.897 0.915 1.000 1.000 CB 1.571 18 residues pruned to eliminate duplicates Z: 6 11.276 1.705 0.655 0.802 1.000 1.000 N 1.372 6 residues pruned to eliminate duplicates Z: 38 35.998 2.205 0.709 0.529 0.919 0.757 CB 1.661 38 residues pruned to eliminate duplicates Z: 64 60.949 2.271 0.778 0.641 0.968 0.778 CB 1.722 64 residues pruned to eliminate duplicates Z: 17 41.017 2.291 0.926 0.914 1.000 1.000 CB 1.643 17 residues pruned to eliminate duplicates Z: 17 41.716 2.266 0.967 0.934 1.000 0.938 CB 1.632 17 residues pruned to eliminate duplicates Z: 34 45.029 2.247 0.874 0.696 0.939 0.788 CB 1.657 34 residues pruned to eliminate duplicates Z: 34 43.655 2.301 0.938 0.573 0.939 0.727 CB 1.691 34 residues pruned to eliminate duplicates Z: 20 26.238 2.113 0.440 0.916 0.947 0.789 CB 1.475 20 residues pruned to eliminate duplicates Z: 55 57.978 2.294 0.842 0.631 0.981 0.759 CB 1.682 55 residues pruned to eliminate duplicates Z: 20 31.938 2.354 0.762 0.487 1.000 0.789 CB 1.789 20 residues pruned to eliminate duplicates Z: 64 58.643 2.246 0.835 0.612 0.968 0.746 CB 1.664 64 residues pruned to eliminate duplicates Z: 11 18.696 1.964 0.749 0.853 0.900 0.600 CB 1.414 11 residues pruned to eliminate duplicates Z: 39 42.180 2.214 0.676 0.666 1.000 0.737 CB 1.581 39 residues pruned to eliminate duplicates Z: 30 32.927 2.243 0.683 0.574 0.897 0.793 CB 1.683 30 residues pruned to eliminate duplicates Z: 27 42.416 2.269 0.968 0.641 0.962 0.769 CA 1.698 27 residues pruned to eliminate duplicates Z: 64 58.551 2.266 0.787 0.612 0.952 0.714 CB 1.720 64 residues pruned to eliminate duplicates Z: 17 20.718 2.248 0.687 0.377 0.938 0.375 CB 1.660 17 residues pruned to eliminate duplicates Z: 29 37.383 2.265 0.975 0.514 0.964 0.821 CB 1.615 29 residues pruned to eliminate duplicates Z: 17 62.664 2.376 1.285 0.940 1.000 0.875 CB 2.003 17 residues pruned to eliminate duplicates Z: 37 41.388 2.209 0.803 0.653 0.972 0.694 CB 1.545 37 residues pruned to eliminate duplicates Z: 27 35.864 2.269 0.733 0.573 0.962 0.769 CB 1.733 27 residues pruned to eliminate duplicates Z: 20 37.044 2.166 0.771 0.915 1.000 0.895 CB 1.566 20 residues pruned to eliminate duplicates Z: 28 43.165 2.240 0.816 0.774 0.963 0.778 CB 1.665 28 residues pruned to eliminate duplicates Z: 10 14.889 2.242 0.793 0.466 0.889 0.667 CB 1.437 10 residues pruned to eliminate duplicates Z: 23 39.680 2.239 0.787 0.752 0.909 0.727 CB 1.858 23 residues pruned to eliminate duplicates Z: 38 41.483 2.203 0.858 0.629 0.919 0.730 CB 1.606 38 residues pruned to eliminate duplicates Z: 28 40.935 2.263 0.874 0.616 0.963 0.778 CA 1.728 28 residues pruned to eliminate duplicates Z: 16 51.890 2.516 0.791 0.885 1.000 0.933 CB 2.147 16 residues pruned to eliminate duplicates Z: 19 12.313 1.890 0.521 0.388 0.833 0.389 CB 1.365 19 residues pruned to eliminate duplicates Z: 7 8.767 1.797 0.627 0.643 0.833 0.833 CA 1.285 7 residues pruned to eliminate duplicates Z: 17 39.500 2.278 0.817 0.901 1.000 0.875 CB 1.702 17 residues pruned to eliminate duplicates Z: 6 4.262 1.484 0.450 0.668 0.800 0.600 CB 0.948 Z: 11 6.948 1.617 0.556 0.525 0.700 0.400 CB 1.217 11 residues pruned to eliminate duplicates Z: 42 33.183 2.113 0.586 0.513 0.951 0.585 CB 1.605 48 residues pruned to eliminate duplicates Z: 21 34.714 2.108 0.725 0.912 0.950 0.850 CB 1.591 21 residues pruned to eliminate duplicates Z: 27 39.902 2.275 0.929 0.636 0.923 0.731 CA 1.700 27 residues pruned to eliminate duplicates Z: 7 5.526 1.676 0.006 0.653 1.000 0.833 N 1.161 Z: 15 16.356 1.921 0.733 0.489 1.000 0.571 CB 1.328 15 residues pruned to eliminate duplicates Z: 9 2.738 1.558 0.441 0.268 0.500 0.375 CB 1.124 9 residues pruned to eliminate duplicates Z: 14 21.074 1.938 0.775 0.611 1.000 0.692 CA 1.529 14 residues pruned to eliminate duplicates Z: 6 10.306 2.173 0.518 0.604 0.800 0.600 CA 1.582 6 residues pruned to eliminate duplicates Z: 20 38.040 2.191 0.874 0.809 1.000 0.895 CB 1.624 20 residues pruned to eliminate duplicates Z: 6 2.197 1.399 0.551 0.471 0.600 0.600 CB 0.777 Z: 8 4.687 1.584 0.180 0.570 0.857 0.571 CB 1.033 8 residues pruned to eliminate duplicates Z: 6 4.930 1.507 0.683 0.615 1.000 0.600 CB 0.779 Z: 8 3.218 1.410 0.261 0.484 0.857 0.571 CA 0.811 8 residues pruned to eliminate duplicates Z: 22 49.479 2.407 0.765 0.827 1.000 0.810 CB 1.915 22 residues pruned to eliminate duplicates Z: 28 37.888 2.202 0.894 0.521 0.963 0.630 CB 1.779 28 residues pruned to eliminate duplicates Z: 16 16.113 1.885 0.417 0.586 0.933 0.667 CB 1.535 16 residues pruned to eliminate duplicates Z: 15 30.100 2.145 0.832 0.809 1.000 0.857 CB 1.564 15 residues pruned to eliminate duplicates Z: 7 3.690 1.691 0.142 0.382 0.833 0.833 CB 1.062 4 residues pruned to eliminate duplicates Z: 21 21.872 1.955 0.733 0.518 0.950 0.650 CB 1.492 21 residues pruned to eliminate duplicates Z: 18 34.997 2.082 0.986 0.833 1.000 0.941 CB 1.539 18 residues pruned to eliminate duplicates Z: 27 36.770 2.253 0.972 0.577 0.923 0.769 CA 1.634 27 residues pruned to eliminate duplicates Z: 36 47.368 2.261 0.827 0.669 1.000 0.743 CB 1.657 36 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 37 46.435 2.244 0.820 0.632 1.000 0.667 CB 1.674 37 residues pruned to eliminate duplicates Z: 37 44.622 2.246 0.789 0.633 0.972 0.750 CB 1.681 37 residues pruned to eliminate duplicates Z: 38 43.526 2.216 0.837 0.654 0.946 0.622 CB 1.611 38 residues pruned to eliminate duplicates Z: 63 56.550 2.278 0.818 0.623 0.952 0.629 CB 1.623 63 residues pruned to eliminate duplicates Z: 56 45.602 2.171 0.743 0.589 0.964 0.673 CB 1.549 56 residues pruned to eliminate duplicates Z: 37 50.191 2.254 0.934 0.648 1.000 0.639 CB 1.672 37 residues pruned to eliminate duplicates Z: 19 40.905 2.228 0.781 0.914 1.000 0.889 CB 1.718 19 residues pruned to eliminate duplicates Z: 37 48.541 2.250 0.893 0.644 1.000 0.722 CB 1.660 37 residues pruned to eliminate duplicates Z: 37 48.264 2.247 0.920 0.648 0.972 0.750 CB 1.670 37 residues pruned to eliminate duplicates Z: 37 44.252 2.239 0.811 0.644 0.972 0.639 CB 1.634 37 residues pruned to eliminate duplicates Z: 37 47.583 2.262 0.913 0.640 0.972 0.667 CB 1.654 37 residues pruned to eliminate duplicates Z: 61 60.688 2.288 0.962 0.620 0.933 0.667 CB 1.670 61 residues pruned to eliminate duplicates Z: 44 36.505 2.158 0.675 0.574 0.953 0.628 CB 1.505 44 residues pruned to eliminate duplicates Z: 38 45.629 2.233 0.855 0.628 0.973 0.730 CB 1.650 38 residues pruned to eliminate duplicates Z: 37 46.111 2.245 0.884 0.636 0.972 0.722 CB 1.646 37 residues pruned to eliminate duplicates Z: 38 44.968 2.222 0.855 0.616 0.973 0.703 CB 1.651 38 residues pruned to eliminate duplicates Z: 37 47.519 2.262 0.877 0.623 1.000 0.611 CB 1.660 37 residues pruned to eliminate duplicates Z: 64 65.676 2.294 0.945 0.637 0.984 0.714 CB 1.658 64 residues pruned to eliminate duplicates Z: 17 46.330 2.307 1.027 0.945 1.000 0.938 CB 1.714 17 residues pruned to eliminate duplicates Z: 52 48.554 2.268 0.765 0.595 0.941 0.588 CB 1.648 52 residues pruned to eliminate duplicates Z: 85 75.805 2.302 0.823 0.665 0.964 0.738 CB 1.754 85 residues pruned to eliminate duplicates Z: 38 45.211 2.237 0.866 0.636 0.973 0.622 CB 1.611 38 residues pruned to eliminate duplicates Z: 6 5.327 1.854 0.313 0.422 1.000 0.800 CA 1.061 6 residues pruned to eliminate duplicates Z: 55 46.071 2.202 0.699 0.575 0.981 0.648 CB 1.589 55 residues pruned to eliminate duplicates Z: 47 37.691 2.107 0.771 0.576 0.957 0.630 CB 1.447 47 residues pruned to eliminate duplicates Z: 65 59.261 2.254 0.867 0.605 0.969 0.656 CB 1.644 65 residues pruned to eliminate duplicates Z: 41 39.782 2.121 0.808 0.625 0.975 0.750 CB 1.495 41 residues pruned to eliminate duplicates Z: 39 44.092 2.223 0.780 0.624 0.974 0.658 CB 1.652 39 residues pruned to eliminate duplicates Z: 37 49.260 2.262 0.902 0.654 1.000 0.806 CB 1.653 37 residues pruned to eliminate duplicates Z: 38 44.479 2.239 0.812 0.652 0.973 0.757 CB 1.609 38 residues pruned to eliminate duplicates Z: 64 50.763 2.258 0.793 0.587 0.921 0.714 CB 1.578 64 residues pruned to eliminate duplicates Z: 37 46.730 2.242 0.815 0.659 1.000 0.639 CB 1.652 37 residues pruned to eliminate duplicates Z: 37 50.168 2.249 0.999 0.666 0.972 0.833 CB 1.640 37 residues pruned to eliminate duplicates Z: 8 7.656 1.771 0.406 0.484 1.000 0.714 CB 1.181 8 residues pruned to eliminate duplicates Z: 54 52.135 2.229 0.820 0.601 0.981 0.679 CB 1.634 54 residues pruned to eliminate duplicates Z: 51 53.218 2.285 0.846 0.619 0.960 0.700 CB 1.661 51 residues pruned to eliminate duplicates Z: 64 62.600 2.264 0.832 0.641 0.968 0.746 CB 1.721 64 residues pruned to eliminate duplicates Z: 27 39.464 2.354 0.623 0.669 0.962 0.769 CA 1.802 27 residues pruned to eliminate duplicates Z: 64 63.581 2.298 0.816 0.644 0.968 0.730 CB 1.733 64 residues pruned to eliminate duplicates Z: 6 6.916 1.726 0.754 0.458 1.000 0.800 CA 1.067 Z: 6 3.994 1.537 0.647 0.392 0.800 0.400 N 0.989 Z: 6 3.757 1.758 0.613 0.236 1.000 0.600 CA 0.805 6 residues pruned to eliminate duplicates Z: 63 63.390 2.289 0.948 0.614 0.968 0.726 CB 1.675 63 residues pruned to eliminate duplicates Z: 28 35.592 2.246 0.845 0.552 0.926 0.778 CB 1.697 28 residues pruned to eliminate duplicates Z: 51 54.759 2.293 0.894 0.617 0.920 0.740 CB 1.736 51 residues pruned to eliminate duplicates Z: 28 41.198 2.324 0.813 0.564 0.963 0.704 CA 1.836 28 residues pruned to eliminate duplicates Z: 63 62.304 2.289 0.823 0.629 0.968 0.710 CB 1.735 63 residues pruned to eliminate duplicates Z: 61 62.687 2.296 0.920 0.613 0.983 0.717 CB 1.677 61 residues pruned to eliminate duplicates Z: 26 37.139 2.345 0.694 0.558 1.000 0.680 CA 1.768 26 residues pruned to eliminate duplicates Z: 38 35.544 2.257 0.565 0.496 0.919 0.595 CB 1.807 38 residues pruned to eliminate duplicates Z: 63 63.918 2.291 0.880 0.613 1.000 0.710 CB 1.694 63 residues pruned to eliminate duplicates Z: 27 31.063 2.279 0.709 0.522 0.885 0.731 CB 1.729 27 residues pruned to eliminate duplicates Z: 63 62.075 2.297 0.846 0.623 0.968 0.758 CB 1.711 63 residues pruned to eliminate duplicates Z: 63 61.415 2.296 0.851 0.627 0.968 0.790 CB 1.683 63 residues pruned to eliminate duplicates Z: 27 40.139 2.335 0.857 0.564 0.962 0.654 CA 1.774 27 residues pruned to eliminate duplicates Z: 64 62.580 2.282 0.836 0.610 0.984 0.778 CB 1.723 64 residues pruned to eliminate duplicates Z: 27 43.318 2.358 0.872 0.612 0.962 0.846 CA 1.800 27 residues pruned to eliminate duplicates Z: 83 77.665 2.346 0.865 0.665 0.963 0.780 CB 1.746 87 residues pruned to eliminate duplicates Z: 19 46.871 2.434 0.599 0.824 1.000 0.833 CA 2.144 19 residues pruned to eliminate duplicates Z: 25 40.990 2.222 0.863 0.667 0.958 0.833 CB 1.808 25 residues pruned to eliminate duplicates Z: 23 48.405 2.317 1.034 0.732 0.955 0.773 CB 1.863 23 residues pruned to eliminate duplicates Z: 50 64.214 2.336 0.920 0.647 0.959 0.755 CB 1.860 50 residues pruned to eliminate duplicates Z: 24 50.703 2.318 1.029 0.740 1.000 0.783 CB 1.813 24 residues pruned to eliminate duplicates Z: 23 50.019 2.353 0.962 0.747 0.955 0.773 CB 1.940 23 residues pruned to eliminate duplicates Z: 21 64.421 2.517 1.187 0.816 1.000 0.750 CB 1.988 21 residues pruned to eliminate duplicates Z: 23 52.166 2.370 1.079 0.772 0.955 0.773 CB 1.858 23 residues pruned to eliminate duplicates Z: 25 44.361 2.226 1.070 0.705 0.917 0.708 CB 1.779 25 residues pruned to eliminate duplicates Z: 22 54.068 2.412 0.934 0.775 1.000 0.905 CB 1.984 28 residues pruned to eliminate duplicates Z: 17 61.922 2.409 1.226 0.909 1.000 0.688 CB 2.049 18 residues pruned to eliminate duplicates Z: 16 62.630 2.433 1.263 0.897 1.000 0.800 CB 2.102 16 residues pruned to eliminate duplicates Z: 22 54.519 2.402 0.948 0.785 1.000 0.810 CB 1.978 22 residues pruned to eliminate duplicates Z: 23 48.462 2.352 1.042 0.736 0.909 0.727 CB 1.914 23 residues pruned to eliminate duplicates Z: 22 52.918 2.403 1.047 0.766 0.952 0.810 CB 1.947 22 residues pruned to eliminate duplicates Z: 23 49.037 2.353 0.840 0.743 1.000 0.682 CB 1.942 23 residues pruned to eliminate duplicates Z: 85 76.457 2.306 0.841 0.669 0.964 0.774 CB 1.744 85 residues pruned to eliminate duplicates Z: 22 55.024 2.419 0.972 0.779 1.000 0.762 CB 1.969 22 residues pruned to eliminate duplicates 82 residues left after pruning, divided into chains as follows: A: 82 CC for partial structure against native data = 41.54 % ------------------------------------------------------------------------------ Global autotracing cycle 5 = 0.300, Contrast = 0.475, Connect. = 0.753 for dens.mod. cycle 1 = 0.300, Contrast = 0.529, Connect. = 0.775 for dens.mod. cycle 2 = 0.300, Contrast = 0.611, Connect. = 0.804 for dens.mod. cycle 3 = 0.300, Contrast = 0.605, Connect. = 0.805 for dens.mod. cycle 4 = 0.300, Contrast = 0.606, Connect. = 0.808 for dens.mod. cycle 5 = 0.300, Contrast = 0.603, Connect. = 0.810 for dens.mod. cycle 6 = 0.300, Contrast = 0.603, Connect. = 0.811 for dens.mod. cycle 7 = 0.300, Contrast = 0.601, Connect. = 0.812 for dens.mod. cycle 8 = 0.300, Contrast = 0.601, Connect. = 0.813 for dens.mod. cycle 9 = 0.300, Contrast = 0.599, Connect. = 0.814 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 759 peaks > 0.5 sigma used to seed fragment search Space for about 124 unique residues taking solvent into account 132 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 43.712 2.405 0.599 0.929 1.000 0.938 CB 1.989 B: 17 62.810 2.460 1.083 0.904 1.000 0.812 CB 2.183 18 residues pruned to eliminate duplicates C: 17 59.528 2.441 1.050 0.892 1.000 0.812 CB 2.137 16 residues pruned to eliminate duplicates D: 16 61.963 2.565 0.975 0.927 1.000 0.800 CB 2.212 16 residues pruned to eliminate duplicates E: 16 57.358 2.558 0.820 0.931 1.000 0.933 CB 2.223 16 residues pruned to eliminate duplicates F: 17 51.852 2.470 0.723 0.914 1.000 1.000 CA 2.154 17 residues pruned to eliminate duplicates G: 16 67.824 2.433 1.350 0.945 1.000 0.933 CB 2.120 16 residues pruned to eliminate duplicates H: 17 59.246 2.456 1.011 0.889 1.000 0.812 CB 2.159 17 residues pruned to eliminate duplicates I: 17 64.690 2.456 1.124 0.911 1.000 0.812 CB 2.197 17 residues pruned to eliminate duplicates J: 15 71.858 2.567 1.344 0.938 1.000 0.714 CB 2.219 17 residues pruned to eliminate duplicates K: 17 57.236 2.445 0.932 0.891 1.000 0.688 CA 2.177 16 residues pruned to eliminate duplicates L: 20 43.781 2.212 0.997 0.909 1.000 0.842 CB 1.614 M: 16 66.630 2.552 1.090 0.946 1.000 0.933 CB 2.232 16 residues pruned to eliminate duplicates N: 17 60.894 2.431 1.093 0.887 1.000 0.812 C 2.158 17 residues pruned to eliminate duplicates O: 21 42.212 2.120 1.002 0.895 1.000 0.800 CB 1.594 21 residues pruned to eliminate duplicates P: 23 27.425 2.171 0.847 0.521 0.955 0.773 CB 1.496 Q: 20 41.630 2.171 0.971 0.891 0.947 0.684 CB 1.694 20 residues pruned to eliminate duplicates R: 18 42.911 2.329 0.570 0.918 1.000 0.941 CB 2.007 18 residues pruned to eliminate duplicates S: 19 48.337 2.285 1.049 0.930 1.000 0.944 CB 1.702 20 residues pruned to eliminate duplicates T: 28 31.487 2.209 0.792 0.533 0.926 0.704 CA 1.601 9 residues pruned to eliminate duplicates U: 18 44.693 2.342 0.702 0.893 0.941 0.882 CA 2.074 17 residues pruned to eliminate duplicates V: 19 44.263 2.196 0.916 0.913 1.000 1.000 CB 1.755 19 residues pruned to eliminate duplicates W: 17 53.128 2.410 0.808 0.924 1.000 0.875 CA 2.141 17 residues pruned to eliminate duplicates X: 27 35.446 2.244 0.814 0.563 0.962 0.769 CA 1.671 28 residues pruned to eliminate duplicates Y: 62 65.446 2.297 0.903 0.631 1.000 0.754 CB 1.695 62 residues pruned to eliminate duplicates Z: 23 44.322 2.325 0.760 0.729 0.955 0.773 CB 1.968 23 residues pruned to eliminate duplicates Z: 17 41.726 2.218 1.115 0.927 1.000 0.875 CB 1.558 17 residues pruned to eliminate duplicates Z: 20 44.454 2.168 1.090 0.947 1.000 0.632 CB 1.555 20 residues pruned to eliminate duplicates Z: 21 36.381 2.122 0.830 0.919 1.000 0.750 CB 1.476 21 residues pruned to eliminate duplicates Z: 63 62.306 2.319 0.937 0.595 0.903 0.726 CB 1.782 60 residues pruned to eliminate duplicates Z: 25 40.374 2.375 0.903 0.558 0.958 0.667 CA 1.798 25 residues pruned to eliminate duplicates Z: 11 18.727 2.124 0.853 0.538 1.000 0.600 CA 1.450 11 residues pruned to eliminate duplicates Z: 27 37.196 2.334 0.906 0.605 0.885 0.731 CA 1.677 27 residues pruned to eliminate duplicates Z: 19 41.510 2.240 0.912 0.929 1.000 0.833 CB 1.598 19 residues pruned to eliminate duplicates Z: 40 42.959 2.154 0.766 0.651 0.974 0.769 CB 1.613 40 residues pruned to eliminate duplicates Z: 9 15.376 2.207 0.648 0.458 1.000 0.750 CB 1.560 9 residues pruned to eliminate duplicates Z: 26 38.004 2.321 0.862 0.613 0.920 0.680 CB 1.718 26 residues pruned to eliminate duplicates Z: 63 60.152 2.278 0.832 0.612 0.968 0.694 CB 1.701 63 residues pruned to eliminate duplicates Z: 6 7.519 1.497 0.563 0.822 1.000 0.800 CA 1.087 6 residues pruned to eliminate duplicates Z: 63 59.480 2.286 0.833 0.607 0.968 0.742 CB 1.683 63 residues pruned to eliminate duplicates Z: 37 43.227 2.246 0.730 0.642 1.000 0.694 CB 1.624 37 residues pruned to eliminate duplicates Z: 21 24.991 2.099 0.362 0.872 1.000 0.800 CB 1.425 20 residues pruned to eliminate duplicates Z: 15 14.392 1.986 0.628 0.345 0.929 0.571 CA 1.516 15 residues pruned to eliminate duplicates Z: 27 39.375 2.331 0.848 0.613 0.923 0.731 CA 1.744 27 residues pruned to eliminate duplicates Z: 34 44.795 2.245 0.774 0.717 1.000 0.758 CB 1.608 34 residues pruned to eliminate duplicates Z: 17 35.634 2.283 0.610 0.914 1.000 0.812 CB 1.714 17 residues pruned to eliminate duplicates Z: 17 68.565 2.435 1.268 0.941 1.000 0.875 CB 2.153 17 residues pruned to eliminate duplicates Z: 26 37.099 2.301 0.823 0.576 0.960 0.720 CA 1.712 26 residues pruned to eliminate duplicates Z: 28 38.826 2.259 0.927 0.593 0.926 0.667 CA 1.695 28 residues pruned to eliminate duplicates Z: 63 64.257 2.284 0.965 0.622 0.968 0.790 CB 1.674 63 residues pruned to eliminate duplicates Z: 47 50.445 2.239 0.891 0.619 0.978 0.804 CB 1.605 46 residues pruned to eliminate duplicates Z: 28 34.290 2.175 0.840 0.590 0.963 0.741 CA 1.571 28 residues pruned to eliminate duplicates Z: 20 38.247 2.211 0.802 0.925 0.947 0.842 CB 1.631 20 residues pruned to eliminate duplicates Z: 29 36.798 2.211 0.675 0.746 0.964 0.714 CB 1.562 29 residues pruned to eliminate duplicates Z: 29 30.297 2.270 0.703 0.554 0.821 0.679 CB 1.712 29 residues pruned to eliminate duplicates Z: 20 39.168 2.168 0.875 0.944 1.000 0.895 CB 1.531 20 residues pruned to eliminate duplicates Z: 14 18.890 2.098 0.717 0.563 0.846 0.769 CA 1.617 14 residues pruned to eliminate duplicates Z: 51 48.883 2.214 0.820 0.622 0.940 0.700 CB 1.627 51 residues pruned to eliminate duplicates Z: 19 28.775 1.946 0.995 0.873 0.889 0.444 CB 1.432 19 residues pruned to eliminate duplicates Z: 11 17.650 2.221 0.422 0.805 0.800 0.700 CB 1.692 11 residues pruned to eliminate duplicates Z: 38 45.566 2.226 0.907 0.620 0.973 0.730 CB 1.619 38 residues pruned to eliminate duplicates Z: 11 9.217 1.938 0.558 0.294 0.900 0.400 CB 1.351 11 residues pruned to eliminate duplicates Z: 22 44.429 2.321 0.766 0.742 0.952 0.810 CB 1.999 22 residues pruned to eliminate duplicates Z: 38 43.299 2.211 0.855 0.629 0.973 0.649 CB 1.580 38 residues pruned to eliminate duplicates Z: 11 15.503 2.003 0.696 0.503 0.900 0.600 CB 1.598 11 residues pruned to eliminate duplicates Z: 20 37.001 2.177 0.682 0.928 1.000 0.789 CB 1.623 20 residues pruned to eliminate duplicates Z: 20 41.031 2.398 0.868 0.761 0.895 0.842 CB 1.862 20 residues pruned to eliminate duplicates Z: 38 39.320 2.204 0.724 0.605 0.973 0.676 CB 1.582 38 residues pruned to eliminate duplicates Z: 18 51.718 2.343 0.854 0.907 1.000 0.882 CA 2.053 18 residues pruned to eliminate duplicates Z: 20 31.654 2.159 0.528 0.902 1.000 0.895 CB 1.570 20 residues pruned to eliminate duplicates Z: 28 39.579 2.165 0.717 0.760 1.000 0.704 CB 1.626 28 residues pruned to eliminate duplicates Z: 19 38.142 2.241 0.704 0.872 1.000 0.611 CB 1.715 19 residues pruned to eliminate duplicates Z: 17 24.187 2.164 0.747 0.560 1.000 0.438 CA 1.509 17 residues pruned to eliminate duplicates Z: 7 5.439 1.680 0.465 0.636 0.667 0.500 CA 1.191 7 residues pruned to eliminate duplicates Z: 20 38.222 2.204 0.857 0.821 1.000 0.842 CB 1.621 20 residues pruned to eliminate duplicates Z: 19 54.573 2.448 0.954 0.791 1.000 0.833 CA 2.084 19 residues pruned to eliminate duplicates Z: 29 34.229 2.190 0.737 0.607 0.929 0.786 CA 1.655 29 residues pruned to eliminate duplicates Z: 15 24.780 2.133 0.452 0.721 1.000 0.786 CA 1.752 15 residues pruned to eliminate duplicates Z: 35 46.430 2.209 0.854 0.701 0.971 0.794 CB 1.668 35 residues pruned to eliminate duplicates Z: 6 6.671 1.489 0.597 0.658 1.000 0.600 CB 1.083 6 residues pruned to eliminate duplicates Z: 12 21.542 2.104 0.787 0.714 1.000 0.727 CA 1.424 12 residues pruned to eliminate duplicates Z: 27 37.219 2.235 0.882 0.537 0.962 0.731 CA 1.740 27 residues pruned to eliminate duplicates Z: 16 34.347 2.178 1.019 0.695 0.933 0.667 CA 1.807 16 residues pruned to eliminate duplicates Z: 28 43.772 2.180 0.874 0.760 1.000 0.741 CB 1.635 28 residues pruned to eliminate duplicates Z: 25 33.626 2.367 0.614 0.619 0.958 0.708 CA 1.674 25 residues pruned to eliminate duplicates Z: 21 53.879 2.450 0.831 0.812 1.000 0.900 CB 2.047 21 residues pruned to eliminate duplicates Z: 9 7.252 1.566 0.321 0.564 1.000 0.625 CB 1.164 9 residues pruned to eliminate duplicates Z: 6 4.701 1.847 0.414 0.488 0.600 0.400 O 1.359 Z: 68 57.341 2.286 0.693 0.597 0.955 0.761 CB 1.727 68 residues pruned to eliminate duplicates Z: 20 31.661 2.119 0.668 0.903 1.000 0.789 CB 1.464 20 residues pruned to eliminate duplicates Z: 17 26.480 2.002 0.812 0.769 1.000 0.750 CB 1.438 17 residues pruned to eliminate duplicates Z: 63 59.544 2.275 0.813 0.634 0.968 0.742 CB 1.671 63 residues pruned to eliminate duplicates Z: 17 18.499 2.232 0.672 0.330 0.875 0.688 CB 1.706 17 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 18 22.336 1.993 0.577 0.774 0.941 0.765 CB 1.437 18 residues pruned to eliminate duplicates Z: 37 41.240 2.255 0.671 0.628 0.972 0.750 CB 1.663 37 residues pruned to eliminate duplicates Z: 66 59.364 2.266 0.822 0.607 0.969 0.662 CB 1.662 66 residues pruned to eliminate duplicates Z: 37 42.809 2.260 0.681 0.631 1.000 0.694 CB 1.660 37 residues pruned to eliminate duplicates Z: 37 44.365 2.267 0.805 0.624 0.972 0.639 CB 1.653 37 residues pruned to eliminate duplicates Z: 36 45.302 2.258 0.852 0.655 0.943 0.743 CB 1.681 36 residues pruned to eliminate duplicates Z: 39 39.320 2.151 0.748 0.598 0.974 0.684 CB 1.586 39 residues pruned to eliminate duplicates Z: 36 46.665 2.286 0.862 0.639 0.971 0.657 CB 1.674 36 residues pruned to eliminate duplicates Z: 37 44.866 2.252 0.831 0.631 0.972 0.722 CB 1.649 37 residues pruned to eliminate duplicates Z: 37 42.338 2.232 0.814 0.616 0.944 0.556 CB 1.654 37 residues pruned to eliminate duplicates Z: 37 43.576 2.237 0.909 0.641 0.917 0.583 CB 1.626 37 residues pruned to eliminate duplicates Z: 48 45.481 2.124 0.893 0.599 0.957 0.638 CB 1.568 48 residues pruned to eliminate duplicates Z: 22 41.255 2.216 1.037 0.797 0.952 0.857 CB 1.615 22 residues pruned to eliminate duplicates Z: 37 47.927 2.258 0.925 0.639 0.972 0.722 CB 1.659 37 residues pruned to eliminate duplicates Z: 37 51.063 2.251 1.017 0.648 0.972 0.694 CB 1.679 37 residues pruned to eliminate duplicates Z: 36 48.453 2.268 0.915 0.659 0.971 0.657 CB 1.676 36 residues pruned to eliminate duplicates Z: 37 44.085 2.239 0.905 0.624 0.917 0.639 CB 1.672 37 residues pruned to eliminate duplicates Z: 38 41.387 2.237 0.847 0.619 0.919 0.649 CB 1.601 38 residues pruned to eliminate duplicates Z: 38 44.851 2.213 0.816 0.636 0.973 0.757 CB 1.660 38 residues pruned to eliminate duplicates Z: 37 43.295 2.253 0.768 0.626 0.972 0.694 CB 1.656 37 residues pruned to eliminate duplicates Z: 38 39.506 2.230 0.655 0.612 0.973 0.703 CB 1.627 38 residues pruned to eliminate duplicates Z: 37 41.989 2.243 0.726 0.629 0.972 0.694 CB 1.646 37 residues pruned to eliminate duplicates Z: 36 47.254 2.293 0.810 0.649 1.000 0.714 CB 1.675 36 residues pruned to eliminate duplicates Z: 45 39.056 2.167 0.696 0.603 0.977 0.636 CB 1.487 45 residues pruned to eliminate duplicates Z: 16 21.493 2.284 0.696 0.416 0.933 0.533 CB 1.676 16 residues pruned to eliminate duplicates Z: 38 38.634 2.213 0.704 0.620 0.946 0.703 CB 1.589 38 residues pruned to eliminate duplicates Z: 37 44.842 2.260 0.808 0.638 0.972 0.694 CB 1.653 37 residues pruned to eliminate duplicates Z: 37 46.298 2.237 0.854 0.637 0.972 0.639 CB 1.684 37 residues pruned to eliminate duplicates Z: 40 43.707 2.299 0.910 0.492 0.923 0.615 CB 1.740 40 residues pruned to eliminate duplicates Z: 37 47.660 2.261 0.908 0.641 0.972 0.694 CB 1.660 37 residues pruned to eliminate duplicates Z: 38 43.055 2.282 0.888 0.582 0.919 0.676 CB 1.653 38 residues pruned to eliminate duplicates Z: 16 8.093 1.705 0.514 0.257 0.933 0.267 CB 1.146 16 residues pruned to eliminate duplicates Z: 37 49.904 2.238 0.913 0.650 1.000 0.667 CB 1.689 37 residues pruned to eliminate duplicates Z: 25 31.397 2.184 0.847 0.516 0.917 0.667 CA 1.706 25 residues pruned to eliminate duplicates Z: 51 52.794 2.263 0.859 0.617 0.960 0.680 CB 1.655 51 residues pruned to eliminate duplicates Z: 34 39.154 2.275 0.806 0.527 0.939 0.667 CB 1.720 34 residues pruned to eliminate duplicates Z: 67 56.217 2.197 0.808 0.624 0.970 0.773 CB 1.597 63 residues pruned to eliminate duplicates Z: 7 6.498 1.596 0.597 0.449 0.833 0.500 CB 1.316 7 residues pruned to eliminate duplicates Z: 26 43.870 2.358 0.818 0.651 1.000 0.760 CA 1.778 26 residues pruned to eliminate duplicates Z: 15 24.252 2.337 0.636 0.570 0.929 0.714 CA 1.706 15 residues pruned to eliminate duplicates Z: 61 65.447 2.320 0.863 0.626 0.967 0.667 CA 1.796 61 residues pruned to eliminate duplicates Z: 42 46.406 2.304 0.878 0.528 0.976 0.732 CB 1.670 42 residues pruned to eliminate duplicates Z: 19 22.473 2.039 0.854 0.446 0.944 0.722 CA 1.567 19 residues pruned to eliminate duplicates Z: 54 44.975 2.220 0.695 0.583 0.962 0.736 CB 1.575 58 residues pruned to eliminate duplicates Z: 7 9.072 1.841 0.460 0.418 1.000 0.333 CB 1.501 7 residues pruned to eliminate duplicates Z: 63 61.965 2.284 0.938 0.611 0.968 0.710 CB 1.654 63 residues pruned to eliminate duplicates Z: 6 7.683 1.839 0.430 0.588 1.000 0.800 CA 1.201 6 residues pruned to eliminate duplicates Z: 35 37.244 2.260 0.870 0.496 0.941 0.647 CB 1.612 35 residues pruned to eliminate duplicates Z: 26 40.844 2.318 0.857 0.615 0.960 0.800 CA 1.773 26 residues pruned to eliminate duplicates Z: 21 37.751 2.391 0.861 0.597 0.950 0.650 CA 1.820 21 residues pruned to eliminate duplicates Z: 62 62.932 2.315 0.864 0.628 0.951 0.689 CB 1.741 62 residues pruned to eliminate duplicates Z: 26 45.397 2.390 0.866 0.623 1.000 0.800 CA 1.812 26 residues pruned to eliminate duplicates Z: 61 62.486 2.300 0.875 0.638 0.967 0.767 CB 1.700 61 residues pruned to eliminate duplicates Z: 63 62.069 2.274 0.893 0.606 0.984 0.774 CB 1.682 63 residues pruned to eliminate duplicates Z: 25 46.831 2.397 1.062 0.628 0.958 0.750 CA 1.790 25 residues pruned to eliminate duplicates Z: 66 55.249 2.230 0.815 0.586 0.938 0.646 CB 1.661 66 residues pruned to eliminate duplicates Z: 63 63.740 2.280 0.877 0.628 0.984 0.742 CB 1.704 63 residues pruned to eliminate duplicates Z: 21 42.666 2.353 0.612 0.777 0.950 0.800 CA 2.074 21 residues pruned to eliminate duplicates Z: 22 53.377 2.415 0.848 0.775 1.000 0.762 CB 2.047 22 residues pruned to eliminate duplicates Z: 21 62.650 2.486 1.118 0.810 1.000 0.900 CB 2.030 21 residues pruned to eliminate duplicates Z: 22 52.295 2.402 0.981 0.768 0.952 0.857 CB 1.986 22 residues pruned to eliminate duplicates Z: 23 55.267 2.366 1.027 0.733 1.000 0.864 CB 1.993 23 residues pruned to eliminate duplicates Z: 23 53.669 2.330 1.067 0.762 1.000 0.864 CB 1.882 23 residues pruned to eliminate duplicates Z: 23 52.482 2.365 1.017 0.736 0.955 0.864 CB 1.989 23 residues pruned to eliminate duplicates Z: 22 49.719 2.367 0.943 0.746 0.952 0.762 CB 1.987 22 residues pruned to eliminate duplicates Z: 22 51.232 2.365 0.965 0.742 0.952 0.714 C 2.034 22 residues pruned to eliminate duplicates Z: 22 59.066 2.406 1.087 0.781 1.000 0.810 CB 2.004 22 residues pruned to eliminate duplicates Z: 22 53.413 2.370 1.063 0.742 0.952 0.714 CB 2.016 22 residues pruned to eliminate duplicates Z: 21 58.567 2.466 1.062 0.804 1.000 0.850 CB 1.976 21 residues pruned to eliminate duplicates Z: 22 57.667 2.389 1.223 0.766 0.952 0.810 CB 1.965 22 residues pruned to eliminate duplicates Z: 23 51.497 2.326 1.056 0.740 0.955 0.773 CB 1.939 23 residues pruned to eliminate duplicates Z: 23 55.034 2.360 1.030 0.731 1.000 0.864 CB 1.991 23 residues pruned to eliminate duplicates Z: 21 62.368 2.405 1.104 0.792 1.000 0.750 CA 2.134 22 residues pruned to eliminate duplicates Z: 18 56.298 2.385 1.001 0.898 1.000 0.882 CA 2.046 18 residues pruned to eliminate duplicates 81 residues left after pruning, divided into chains as follows: A: 81 CC for partial structure against native data = 39.22 % ------------------------------------------------------------------------------ Global autotracing cycle 6 Phases from autotracing cycle 3 used as input for final density modification = 0.300, Contrast = 0.478, Connect. = 0.754 for dens.mod. cycle 1 = 0.300, Contrast = 0.532, Connect. = 0.775 for dens.mod. cycle 2 = 0.301, Contrast = 0.629, Connect. = 0.811 for dens.mod. cycle 3 = 0.301, Contrast = 0.620, Connect. = 0.811 for dens.mod. cycle 4 = 0.301, Contrast = 0.622, Connect. = 0.814 for dens.mod. cycle 5 = 0.301, Contrast = 0.619, Connect. = 0.815 for dens.mod. cycle 6 = 0.301, Contrast = 0.620, Connect. = 0.817 for dens.mod. cycle 7 = 0.301, Contrast = 0.617, Connect. = 0.818 for dens.mod. cycle 8 = 0.301, Contrast = 0.618, Connect. = 0.819 for dens.mod. cycle 9 = 0.301, Contrast = 0.616, Connect. = 0.820 for dens.mod. cycle 10 TimeTaking 62.43