null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 22:08:00 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: ./2ifx-2.0-parrot-noncs/2ifx-2.0-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2ifx-2.0-parrot-noncs/2ifx-2.0-parrot-noncs.ins Phases from ./2ifx-2.0-parrot-noncs/2ifx-2.0-parrot-noncs.phi Native data from ./2ifx-2.0-parrot-noncs/2ifx-2.0-parrot-noncs.hkl Listing output to ./2ifx-2.0-parrot-noncs/2ifx-2.0-parrot-noncs.lst Phases output to ./2ifx-2.0-parrot-noncs/2ifx-2.0-parrot-noncs.phs Poly-Ala trace output to ./2ifx-2.0-parrot-noncs/2ifx-2.0-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 43 Allowed origin shift code: 7 17356 Reflections read from file ./2ifx-2.0-parrot-noncs/2ifx-2.0-parrot-noncs.phi 17356 Reflections read from file ./2ifx-2.0-parrot-noncs/2ifx-2.0-parrot-noncs.hkl 17356 Unique data, highest resolution = 2.001 Angstroms Anisotropic scaling: intensities multiplied by -0.000532h^2 -0.000532k^2 +0.000185l^2 +0.000000kl +0.000000hl +0.000000hk 64 Reflections with d > 2.201 and 0 in range 2.201 > d > 2.001 added Density sharpening factor set to 0.75 Fourier grid = 128 x 128 x 48 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|> = 0.593 ** -f missing ?? ** = 0.293, Contrast = 0.109, Connect. = 0.617 for dens.mod. cycle 1 = 0.298, Contrast = 0.259, Connect. = 0.654 for dens.mod. cycle 2 = 0.298, Contrast = 0.531, Connect. = 0.774 for dens.mod. cycle 3 = 0.298, Contrast = 0.632, Connect. = 0.803 for dens.mod. cycle 4 = 0.298, Contrast = 0.670, Connect. = 0.815 for dens.mod. cycle 5 = 0.298, Contrast = 0.690, Connect. = 0.821 for dens.mod. cycle 6 = 0.298, Contrast = 0.701, Connect. = 0.825 for dens.mod. cycle 7 = 0.298, Contrast = 0.709, Connect. = 0.827 for dens.mod. cycle 8 = 0.298, Contrast = 0.714, Connect. = 0.829 for dens.mod. cycle 9 = 0.298, Contrast = 0.717, Connect. = 0.831 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 926 peaks > 0.5 sigma used to seed fragment search Space for about 292 unique residues taking solvent into account 197 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 19 53.894 2.334 1.295 0.900 1.000 0.667 CB 1.694 B: 38 31.778 2.076 0.843 0.585 0.892 0.730 CB 1.411 C: 46 52.074 2.195 1.122 0.663 0.933 0.800 CB 1.536 19 residues pruned to eliminate duplicates D: 22 41.746 2.084 1.155 0.824 1.000 0.762 CA 1.532 22 residues pruned to eliminate duplicates E: 20 49.860 2.261 1.382 0.850 0.947 0.632 CB 1.660 20 residues pruned to eliminate duplicates F: 33 38.788 2.094 1.025 0.662 0.938 0.656 CB 1.484 38 residues pruned to eliminate duplicates G: 15 31.260 2.151 0.913 0.937 1.000 0.714 CB 1.413 H: 32 43.271 2.151 1.067 0.674 0.968 0.710 CB 1.538 33 residues pruned to eliminate duplicates I: 10 11.251 2.009 0.446 0.434 1.000 0.667 CB 1.382 J: 16 30.422 2.112 0.926 0.922 1.000 0.800 CB 1.359 15 residues pruned to eliminate duplicates K: 18 41.277 2.243 0.898 0.937 1.000 0.941 CA 1.636 18 residues pruned to eliminate duplicates L: 13 13.296 1.949 0.706 0.546 0.833 0.583 CB 1.325 13 residues pruned to eliminate duplicates M: 7 13.693 2.071 0.745 0.677 0.833 0.667 CB 1.577 N: 17 43.856 2.260 1.189 0.941 1.000 0.438 CB 1.538 17 residues pruned to eliminate duplicates O: 9 21.385 1.991 1.015 0.914 1.000 0.750 CB 1.332 P: 18 45.317 2.226 1.248 0.948 1.000 0.529 CB 1.517 18 residues pruned to eliminate duplicates Q: 16 26.570 1.976 0.819 0.884 1.000 0.933 CB 1.378 16 residues pruned to eliminate duplicates R: 47 37.997 2.091 0.757 0.599 0.891 0.696 CB 1.556 48 residues pruned to eliminate duplicates S: 18 38.465 2.199 1.082 0.850 0.941 0.765 CB 1.604 18 residues pruned to eliminate duplicates T: 19 40.526 2.295 1.057 0.862 0.889 0.778 CA 1.671 19 residues pruned to eliminate duplicates U: 18 45.849 2.245 1.119 0.937 1.000 1.000 CB 1.627 18 residues pruned to eliminate duplicates V: 31 44.117 2.169 1.097 0.678 0.933 0.600 CB 1.611 31 residues pruned to eliminate duplicates W: 18 43.594 2.330 1.292 0.863 0.882 0.765 CB 1.647 18 residues pruned to eliminate duplicates X: 9 18.662 1.983 0.719 0.910 1.000 0.500 CB 1.373 9 residues pruned to eliminate duplicates Y: 10 13.613 2.039 0.833 0.502 0.889 0.667 CB 1.363 10 residues pruned to eliminate duplicates Z: 10 20.975 1.938 1.027 0.885 1.000 0.556 CB 1.285 9 residues pruned to eliminate duplicates Z: 20 36.650 2.219 0.998 0.803 0.895 0.789 CA 1.627 20 residues pruned to eliminate duplicates Z: 20 46.025 2.248 1.286 0.878 0.947 0.684 CB 1.574 20 residues pruned to eliminate duplicates Z: 15 23.459 1.946 0.650 0.902 0.929 0.714 CB 1.500 Z: 19 19.894 1.933 0.917 0.558 0.889 0.778 CB 1.345 7 residues pruned to eliminate duplicates Z: 35 48.938 2.241 1.243 0.650 0.912 0.618 CB 1.593 35 residues pruned to eliminate duplicates Z: 17 11.440 1.951 0.613 0.335 0.812 0.500 CB 1.340 17 residues pruned to eliminate duplicates Z: 18 35.549 2.237 0.758 0.908 1.000 0.882 CA 1.557 18 residues pruned to eliminate duplicates Z: 19 39.932 2.275 1.250 0.921 0.833 0.556 CB 1.552 19 residues pruned to eliminate duplicates Z: 15 18.423 1.971 0.435 0.896 0.857 0.643 CB 1.455 15 residues pruned to eliminate duplicates Z: 10 13.638 2.073 0.608 0.446 1.000 0.667 CB 1.442 10 residues pruned to eliminate duplicates Z: 19 35.483 2.223 0.714 0.909 1.000 0.889 CA 1.557 19 residues pruned to eliminate duplicates Z: 18 45.581 2.287 1.072 0.919 1.000 0.941 CA 1.643 18 residues pruned to eliminate duplicates Z: 18 34.806 2.223 0.618 0.942 1.000 0.882 CA 1.628 18 residues pruned to eliminate duplicates Z: 15 22.984 1.980 0.604 0.875 1.000 0.714 CB 1.407 15 residues pruned to eliminate duplicates Z: 18 49.100 2.292 1.295 0.905 1.000 0.471 CA 1.612 18 residues pruned to eliminate duplicates Z: 19 53.784 2.289 1.335 0.948 1.000 0.722 CA 1.638 19 residues pruned to eliminate duplicates Z: 24 14.748 1.856 0.525 0.523 0.913 0.696 CB 1.163 23 residues pruned to eliminate duplicates Z: 19 53.016 2.247 1.367 0.951 1.000 0.611 CA 1.619 19 residues pruned to eliminate duplicates Z: 22 30.631 2.104 0.738 0.846 0.905 0.857 CA 1.500 22 residues pruned to eliminate duplicates Z: 13 6.724 1.785 0.358 0.425 0.750 0.667 CB 1.155 Z: 36 41.387 2.202 0.953 0.637 0.886 0.771 CB 1.615 36 residues pruned to eliminate duplicates Z: 15 37.931 2.132 1.337 0.929 1.000 0.786 CB 1.424 15 residues pruned to eliminate duplicates Z: 7 11.056 2.088 0.085 0.675 1.000 0.833 CB 1.695 4 residues pruned to eliminate duplicates Z: 19 48.484 2.277 1.131 0.934 1.000 0.722 CB 1.642 19 residues pruned to eliminate duplicates Z: 44 29.348 2.069 0.614 0.569 0.884 0.698 CB 1.418 44 residues pruned to eliminate duplicates Z: 18 13.167 1.814 0.689 0.391 0.882 0.588 CB 1.327 18 residues pruned to eliminate duplicates Z: 20 40.724 2.229 1.024 0.822 1.000 0.842 CA 1.567 20 residues pruned to eliminate duplicates Z: 19 37.552 2.155 1.286 0.850 0.889 0.722 CB 1.497 19 residues pruned to eliminate duplicates Z: 11 17.015 1.835 0.918 0.674 0.900 0.900 CB 1.447 10 residues pruned to eliminate duplicates Z: 15 27.001 2.016 0.750 0.904 1.000 0.429 CB 1.457 15 residues pruned to eliminate duplicates Z: 16 26.603 2.085 0.730 0.934 1.000 1.000 CB 1.328 16 residues pruned to eliminate duplicates Z: 14 14.932 1.828 0.967 0.564 1.000 0.692 CB 1.083 14 residues pruned to eliminate duplicates Z: 19 47.842 2.203 1.347 0.917 1.000 0.667 CA 1.539 19 residues pruned to eliminate duplicates Z: 41 45.290 2.177 1.179 0.644 0.900 0.675 CB 1.466 41 residues pruned to eliminate duplicates Z: 11 7.267 1.774 0.532 0.301 0.800 0.400 CB 1.320 12 residues pruned to eliminate duplicates Z: 24 21.322 1.910 0.698 0.581 0.957 0.652 CB 1.325 3 residues pruned to eliminate duplicates Z: 21 31.910 2.157 0.706 0.930 0.950 0.750 CA 1.427 21 residues pruned to eliminate duplicates Z: 10 19.131 1.937 0.945 0.877 1.000 0.889 CA 1.230 10 residues pruned to eliminate duplicates Z: 19 50.569 2.320 1.383 0.900 0.944 0.667 CA 1.631 19 residues pruned to eliminate duplicates Z: 35 41.943 2.154 1.086 0.606 0.912 0.529 CB 1.588 35 residues pruned to eliminate duplicates Z: 19 36.272 2.279 0.848 0.858 0.944 0.833 CA 1.584 19 residues pruned to eliminate duplicates Z: 16 18.691 1.914 0.446 0.924 0.867 0.667 CA 1.413 16 residues pruned to eliminate duplicates Z: 19 35.696 2.212 0.892 0.904 0.944 0.667 CA 1.516 19 residues pruned to eliminate duplicates Z: 11 12.332 1.964 0.483 0.482 0.900 0.700 CB 1.515 11 residues pruned to eliminate duplicates Z: 8 15.489 1.872 0.788 0.634 1.000 0.857 CA 1.543 8 residues pruned to eliminate duplicates Z: 17 35.848 2.260 0.718 0.914 1.000 0.875 CB 1.633 17 residues pruned to eliminate duplicates Z: 19 41.445 2.207 0.983 0.926 1.000 0.944 CA 1.566 19 residues pruned to eliminate duplicates Z: 41 43.774 2.180 0.999 0.648 0.900 0.650 CB 1.536 41 residues pruned to eliminate duplicates Z: 19 35.744 2.170 0.780 0.912 1.000 0.889 CA 1.544 19 residues pruned to eliminate duplicates Z: 36 37.786 2.169 0.788 0.669 0.914 0.800 CB 1.541 36 residues pruned to eliminate duplicates Z: 7 9.698 2.039 0.040 0.623 1.000 0.667 CA 1.663 7 residues pruned to eliminate duplicates Z: 15 14.792 1.963 0.154 0.834 0.929 0.857 CA 1.408 15 residues pruned to eliminate duplicates Z: 33 44.053 2.132 1.054 0.690 0.938 0.781 CB 1.594 33 residues pruned to eliminate duplicates Z: 19 49.622 2.231 1.288 0.928 1.000 0.722 CA 1.604 19 residues pruned to eliminate duplicates Z: 9 23.151 2.013 0.988 0.926 1.000 0.625 CB 1.433 9 residues pruned to eliminate duplicates Z: 14 17.456 2.002 0.919 0.488 0.923 0.846 CB 1.382 14 residues pruned to eliminate duplicates Z: 10 5.095 1.634 0.716 0.349 0.667 0.667 CB 1.070 10 residues pruned to eliminate duplicates Z: 10 8.613 1.894 -0.070 0.912 1.000 0.889 CB 1.154 10 residues pruned to eliminate duplicates Z: 9 13.831 1.967 0.395 0.927 1.000 1.000 CB 1.249 9 residues pruned to eliminate duplicates Z: 26 20.415 1.893 0.746 0.614 0.920 0.720 CB 1.206 36 residues pruned to eliminate duplicates Z: 15 27.657 2.085 0.737 0.946 1.000 0.786 CB 1.411 15 residues pruned to eliminate duplicates Z: 15 25.092 2.077 0.660 0.931 1.000 0.643 CB 1.359 15 residues pruned to eliminate duplicates Z: 37 32.781 2.055 0.795 0.589 0.944 0.556 CB 1.440 34 residues pruned to eliminate duplicates Z: 15 22.282 1.953 0.616 0.911 0.929 0.714 CB 1.441 15 residues pruned to eliminate duplicates Z: 6 4.612 1.616 0.023 0.597 1.000 0.800 CB 1.138 Z: 13 25.170 2.051 0.771 0.942 1.000 0.667 CB 1.386 15 residues pruned to eliminate duplicates Z: 16 9.817 1.768 0.451 0.547 0.867 0.600 CB 1.089 13 residues pruned to eliminate duplicates Z: 14 19.726 1.958 0.670 0.879 0.923 0.462 CB 1.315 14 residues pruned to eliminate duplicates Z: 35 30.747 2.022 0.576 0.728 1.000 0.824 CB 1.347 36 residues pruned to eliminate duplicates Z: 10 13.921 1.902 0.589 0.916 1.000 0.556 CB 1.084 10 residues pruned to eliminate duplicates Z: 15 25.931 1.983 0.646 0.922 1.000 0.714 CA 1.493 15 residues pruned to eliminate duplicates Z: 53 26.235 1.917 0.479 0.550 0.942 0.635 CB 1.297 51 residues pruned to eliminate duplicates Z: 47 44.775 2.144 0.951 0.631 0.891 0.783 CB 1.565 47 residues pruned to eliminate duplicates Z: 8 4.789 1.646 0.415 0.312 0.714 0.429 O 1.340 8 residues pruned to eliminate duplicates Z: 38 27.407 2.059 0.780 0.465 0.865 0.703 CB 1.473 53 residues pruned to eliminate duplicates Z: 11 14.113 1.881 0.461 0.877 1.000 0.800 CB 1.179 11 residues pruned to eliminate duplicates Z: 8 12.956 2.142 0.424 0.645 0.857 0.857 CB 1.636 8 residues pruned to eliminate duplicates Z: 11 12.301 1.845 0.263 0.878 1.000 1.000 CA 1.211 11 residues pruned to eliminate duplicates Z: 47 48.353 2.157 1.154 0.624 0.935 0.696 CB 1.461 47 residues pruned to eliminate duplicates Z: 6 4.976 1.883 0.593 0.498 0.600 0.600 CB 1.240 Z: 10 14.056 1.883 0.536 0.889 1.000 0.667 CB 1.166 10 residues pruned to eliminate duplicates Z: 44 41.841 2.151 0.968 0.611 0.907 0.651 CB 1.496 44 residues pruned to eliminate duplicates Z: 14 15.484 2.061 0.346 0.906 1.000 0.769 CB 1.102 14 residues pruned to eliminate duplicates Z: 15 18.353 1.951 0.426 0.902 0.929 0.857 CB 1.355 15 residues pruned to eliminate duplicates Z: 16 16.250 1.843 0.273 0.886 0.933 0.800 CA 1.383 16 residues pruned to eliminate duplicates Z: 18 44.538 2.224 1.130 0.941 1.000 0.647 CB 1.583 18 residues pruned to eliminate duplicates Z: 8 17.363 2.145 0.610 0.640 1.000 0.857 CB 1.667 8 residues pruned to eliminate duplicates Z: 7 8.222 1.645 0.599 0.660 1.000 0.500 CB 1.100 Z: 13 6.709 1.704 0.580 0.408 0.750 0.583 CB 1.057 Z: 7 10.027 1.788 0.658 0.626 1.000 0.833 CB 1.225 Z: 46 44.431 2.142 0.840 0.607 0.956 0.667 CB 1.589 46 residues pruned to eliminate duplicates Z: 24 23.986 1.962 0.750 0.661 1.000 0.826 CB 1.255 24 residues pruned to eliminate duplicates Z: 9 11.195 1.893 0.099 0.915 1.000 1.000 CB 1.345 9 residues pruned to eliminate duplicates Z: 9 6.272 1.734 0.337 0.427 0.875 0.625 CB 1.179 4 residues pruned to eliminate duplicates Z: 15 19.151 1.922 0.430 0.858 0.929 0.643 CA 1.477 15 residues pruned to eliminate duplicates Z: 8 12.937 1.924 0.751 0.545 0.857 0.714 CB 1.620 7 residues pruned to eliminate duplicates Z: 9 6.455 1.535 0.837 0.539 0.750 0.625 O 1.038 Z: 8 3.479 1.584 0.283 0.536 1.000 0.571 CB 0.624 8 residues pruned to eliminate duplicates Z: 12 7.247 1.699 0.516 0.475 0.727 0.636 CB 1.196 12 residues pruned to eliminate duplicates Z: 38 36.052 1.985 0.829 0.711 1.000 0.730 CB 1.348 40 residues pruned to eliminate duplicates Z: 9 20.529 1.967 0.880 0.918 1.000 0.875 CB 1.384 9 residues pruned to eliminate duplicates Z: 13 25.917 2.156 0.878 0.897 1.000 0.750 CA 1.323 13 residues pruned to eliminate duplicates Z: 15 8.391 1.839 0.374 0.445 0.786 0.643 CB 1.195 2 residues pruned to eliminate duplicates Z: 15 23.319 1.899 0.859 0.935 0.929 0.429 CB 1.325 15 residues pruned to eliminate duplicates Z: 31 20.973 1.912 0.655 0.624 0.867 0.733 CB 1.243 31 residues pruned to eliminate duplicates Z: 6 8.518 2.032 0.257 0.417 1.000 0.600 CB 1.627 6 residues pruned to eliminate duplicates Z: 36 33.373 1.972 0.764 0.750 0.971 0.857 CB 1.335 36 residues pruned to eliminate duplicates Z: 16 41.829 2.231 1.155 0.947 1.000 0.667 CB 1.552 16 residues pruned to eliminate duplicates Z: 34 47.907 2.263 1.005 0.677 0.939 0.818 CB 1.663 34 residues pruned to eliminate duplicates Z: 32 31.998 1.944 0.825 0.665 1.000 0.774 CB 1.391 32 residues pruned to eliminate duplicates Z: 35 15.942 1.868 0.386 0.481 0.882 0.529 CB 1.220 35 residues pruned to eliminate duplicates Z: 12 9.633 1.893 0.379 0.474 0.909 0.636 CB 1.257 12 residues pruned to eliminate duplicates Z: 8 8.312 1.945 0.646 0.489 0.714 0.429 CB 1.389 8 residues pruned to eliminate duplicates Z: 13 20.328 1.969 1.025 0.689 1.000 0.750 CB 1.238 13 residues pruned to eliminate duplicates Z: 13 15.182 2.074 0.656 0.438 0.917 0.667 CA 1.483 13 residues pruned to eliminate duplicates Z: 10 18.146 1.917 0.737 0.629 1.000 0.667 CB 1.609 Z: 31 32.942 2.063 0.955 0.735 0.867 0.700 CB 1.393 27 residues pruned to eliminate duplicates Z: 10 18.491 1.953 0.594 0.921 1.000 1.000 CB 1.394 10 residues pruned to eliminate duplicates Z: 14 10.652 1.847 0.455 0.444 0.846 0.615 CA 1.377 14 residues pruned to eliminate duplicates Z: 48 39.587 2.140 0.854 0.631 0.851 0.702 CB 1.512 48 residues pruned to eliminate duplicates Z: 6 5.085 1.886 0.508 0.493 1.000 0.800 CB 0.806 Z: 9 3.256 1.628 0.340 0.208 0.750 0.625 CB 0.994 9 residues pruned to eliminate duplicates Z: 24 26.002 2.104 0.878 0.482 0.913 0.696 CB 1.530 24 residues pruned to eliminate duplicates Z: 21 24.475 1.950 0.809 0.662 0.950 0.650 CB 1.405 21 residues pruned to eliminate duplicates Z: 34 27.652 2.062 0.749 0.483 0.909 0.606 CB 1.493 57 residues pruned to eliminate duplicates Z: 34 38.048 2.030 0.934 0.798 1.000 0.848 CB 1.300 37 residues pruned to eliminate duplicates Z: 15 24.248 1.947 1.011 0.903 1.000 0.643 CB 1.180 15 residues pruned to eliminate duplicates Z: 12 18.809 1.948 0.651 0.726 1.000 0.909 CB 1.437 12 residues pruned to eliminate duplicates Z: 10 11.174 1.863 0.470 0.913 1.000 0.444 CB 0.963 10 residues pruned to eliminate duplicates Z: 8 4.241 1.927 0.071 0.438 0.714 0.714 CB 1.158 Z: 38 35.985 2.051 0.786 0.726 0.973 0.811 CB 1.354 36 residues pruned to eliminate duplicates Z: 24 21.305 1.949 0.777 0.608 0.913 0.739 CB 1.268 24 residues pruned to eliminate duplicates Z: 24 49.912 2.197 1.254 0.810 0.957 0.739 CB 1.677 24 residues pruned to eliminate duplicates Z: 11 14.991 1.836 0.393 0.919 1.000 0.900 CA 1.306 11 residues pruned to eliminate duplicates 173 residues left after pruning, divided into chains as follows: A: 7 B: 46 C: 47 D: 73 CC for partial structure against native data = 37.72 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.298, Contrast = 0.496, Connect. = 0.770 for dens.mod. cycle 1 = 0.298, Contrast = 0.562, Connect. = 0.793 for dens.mod. cycle 2 = 0.298, Contrast = 0.682, Connect. = 0.824 for dens.mod. cycle 3 = 0.297, Contrast = 0.697, Connect. = 0.827 for dens.mod. cycle 4 = 0.297, Contrast = 0.709, Connect. = 0.830 for dens.mod. cycle 5 = 0.297, Contrast = 0.715, Connect. = 0.831 for dens.mod. cycle 6 = 0.297, Contrast = 0.720, Connect. = 0.832 for dens.mod. cycle 7 = 0.297, Contrast = 0.722, Connect. = 0.833 for dens.mod. cycle 8 = 0.297, Contrast = 0.725, Connect. = 0.833 for dens.mod. cycle 9 = 0.297, Contrast = 0.725, Connect. = 0.833 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 974 peaks > 0.5 sigma used to seed fragment search Space for about 292 unique residues taking solvent into account 204 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 19 44.129 2.280 1.140 0.902 0.944 0.611 CA 1.611 B: 19 36.424 2.299 0.689 0.877 0.944 0.778 CA 1.700 C: 19 42.442 2.212 1.295 0.832 0.944 0.444 CA 1.566 19 residues pruned to eliminate duplicates D: 20 41.473 2.201 1.199 0.869 0.947 0.421 CA 1.516 20 residues pruned to eliminate duplicates E: 38 42.380 2.242 0.725 0.686 0.919 0.784 CB 1.654 19 residues pruned to eliminate duplicates F: 20 31.868 2.180 0.681 0.897 0.947 0.684 CA 1.508 20 residues pruned to eliminate duplicates G: 16 26.015 2.067 0.640 0.919 1.000 0.867 CB 1.397 H: 43 36.548 2.183 0.676 0.597 0.881 0.524 CB 1.595 42 residues pruned to eliminate duplicates I: 47 45.150 2.152 0.796 0.647 0.913 0.717 CB 1.643 39 residues pruned to eliminate duplicates J: 14 19.838 2.103 0.173 0.899 1.000 0.692 CA 1.594 K: 11 19.421 2.009 0.696 0.890 0.900 0.700 CA 1.441 L: 12 12.715 1.869 0.844 0.511 0.818 0.727 N 1.345 12 residues pruned to eliminate duplicates M: 19 29.411 2.198 0.515 0.920 1.000 0.889 CA 1.466 19 residues pruned to eliminate duplicates N: 15 29.772 2.075 0.964 0.892 1.000 0.429 CB 1.403 16 residues pruned to eliminate duplicates O: 36 38.264 2.185 0.858 0.641 0.886 0.714 CB 1.577 19 residues pruned to eliminate duplicates P: 18 44.414 2.302 1.194 0.876 1.000 0.353 CA 1.550 18 residues pruned to eliminate duplicates Q: 20 40.795 2.219 0.825 0.880 1.000 0.579 CA 1.674 20 residues pruned to eliminate duplicates R: 19 32.419 2.266 0.487 0.899 1.000 0.889 CA 1.621 19 residues pruned to eliminate duplicates S: 50 32.350 2.007 0.545 0.610 0.959 0.592 CB 1.400 14 residues pruned to eliminate duplicates T: 41 38.247 2.217 0.678 0.633 0.875 0.625 CB 1.640 41 residues pruned to eliminate duplicates U: 12 18.854 1.866 0.661 0.872 1.000 0.545 CA 1.337 11 residues pruned to eliminate duplicates V: 14 23.082 2.104 0.306 0.927 1.000 0.692 CA 1.633 14 residues pruned to eliminate duplicates W: 37 42.322 2.139 0.712 0.732 0.972 0.889 CB 1.608 27 residues pruned to eliminate duplicates X: 21 38.845 2.104 0.976 0.924 0.950 0.500 CA 1.545 21 residues pruned to eliminate duplicates Y: 14 24.737 2.017 0.820 0.850 0.846 0.615 CA 1.635 14 residues pruned to eliminate duplicates Z: 45 42.443 2.179 0.701 0.604 0.932 0.705 CB 1.679 45 residues pruned to eliminate duplicates Z: 35 45.560 2.228 0.942 0.669 0.941 0.735 CB 1.641 36 residues pruned to eliminate duplicates Z: 35 41.739 2.192 0.865 0.656 0.941 0.706 CB 1.609 35 residues pruned to eliminate duplicates Z: 14 32.301 2.215 0.689 0.945 1.000 0.615 CB 1.657 14 residues pruned to eliminate duplicates Z: 20 40.764 2.209 0.931 0.920 1.000 0.526 CA 1.544 20 residues pruned to eliminate duplicates Z: 8 13.445 1.936 0.927 0.511 0.857 0.571 CB 1.572 8 residues pruned to eliminate duplicates Z: 20 30.758 2.179 0.645 0.873 1.000 0.737 CA 1.433 20 residues pruned to eliminate duplicates Z: 35 47.469 2.226 1.051 0.685 0.941 0.647 CA 1.599 35 residues pruned to eliminate duplicates Z: 11 23.154 2.002 0.760 0.920 1.000 0.800 CA 1.464 11 residues pruned to eliminate duplicates Z: 19 42.978 2.253 0.921 0.949 1.000 0.722 CA 1.616 19 residues pruned to eliminate duplicates Z: 49 31.652 2.027 0.562 0.588 0.958 0.521 CB 1.384 50 residues pruned to eliminate duplicates Z: 21 33.908 2.051 1.218 0.794 0.900 0.450 CA 1.431 21 residues pruned to eliminate duplicates Z: 20 39.751 2.124 1.144 0.944 0.947 0.579 CA 1.464 20 residues pruned to eliminate duplicates Z: 46 40.508 2.144 0.763 0.618 0.889 0.644 CB 1.607 46 residues pruned to eliminate duplicates Z: 20 36.157 2.210 0.773 0.924 1.000 0.684 CA 1.487 20 residues pruned to eliminate duplicates Z: 20 33.267 2.223 0.641 0.900 1.000 0.842 CA 1.495 20 residues pruned to eliminate duplicates Z: 45 35.067 2.153 0.587 0.572 0.909 0.614 CB 1.588 45 residues pruned to eliminate duplicates Z: 15 26.721 2.205 0.504 0.944 1.000 0.929 CB 1.492 15 residues pruned to eliminate duplicates Z: 36 42.363 2.190 0.951 0.647 0.914 0.743 CB 1.599 36 residues pruned to eliminate duplicates Z: 15 15.778 2.018 0.032 0.908 1.000 0.929 CA 1.439 15 residues pruned to eliminate duplicates Z: 19 31.628 2.220 0.472 0.942 1.000 0.889 CA 1.582 19 residues pruned to eliminate duplicates Z: 16 21.629 2.044 0.501 0.863 1.000 0.867 CA 1.336 16 residues pruned to eliminate duplicates Z: 15 26.404 2.192 0.401 0.936 1.000 0.643 CA 1.601 15 residues pruned to eliminate duplicates Z: 37 35.448 2.170 0.865 0.634 0.861 0.639 CA 1.496 37 residues pruned to eliminate duplicates Z: 11 17.306 1.735 0.729 0.738 1.000 0.900 CA 1.474 Z: 9 18.469 1.851 0.717 0.748 1.000 0.750 N 1.645 10 residues pruned to eliminate duplicates Z: 20 29.708 2.134 0.792 0.852 0.947 0.474 CA 1.392 20 residues pruned to eliminate duplicates Z: 24 27.766 2.099 0.508 0.647 1.000 0.783 CB 1.594 24 residues pruned to eliminate duplicates Z: 15 31.497 2.094 0.874 0.934 1.000 0.643 CA 1.495 15 residues pruned to eliminate duplicates Z: 20 34.043 2.186 0.782 0.923 0.895 0.526 CA 1.575 20 residues pruned to eliminate duplicates Z: 45 41.172 2.191 0.643 0.621 0.955 0.705 CB 1.611 45 residues pruned to eliminate duplicates Z: 28 31.751 2.103 0.568 0.668 1.000 0.815 CB 1.586 28 residues pruned to eliminate duplicates Z: 46 49.876 2.202 0.773 0.672 0.933 0.733 CB 1.741 47 residues pruned to eliminate duplicates Z: 48 32.982 2.031 0.597 0.617 0.957 0.553 CB 1.387 49 residues pruned to eliminate duplicates Z: 14 17.516 2.030 0.153 0.926 1.000 0.923 CA 1.456 14 residues pruned to eliminate duplicates Z: 40 43.796 2.219 0.777 0.666 0.897 0.718 CB 1.699 40 residues pruned to eliminate duplicates Z: 7 9.290 1.734 0.785 0.484 1.000 0.667 CB 1.244 Z: 18 30.984 2.207 0.772 0.844 0.941 0.765 CA 1.518 18 residues pruned to eliminate duplicates Z: 20 44.416 2.216 1.026 0.942 1.000 0.789 CA 1.574 20 residues pruned to eliminate duplicates Z: 11 13.499 1.875 0.270 0.868 1.000 0.700 CB 1.311 11 residues pruned to eliminate duplicates Z: 46 32.385 2.040 0.566 0.647 0.933 0.600 CB 1.411 46 residues pruned to eliminate duplicates Z: 15 19.144 2.032 0.210 0.946 1.000 0.857 CA 1.440 15 residues pruned to eliminate duplicates Z: 10 14.745 2.026 0.232 0.893 1.000 0.778 CB 1.415 10 residues pruned to eliminate duplicates Z: 35 41.483 2.155 0.805 0.698 1.000 0.824 CB 1.527 36 residues pruned to eliminate duplicates Z: 48 28.476 2.046 0.339 0.617 0.936 0.596 CB 1.450 48 residues pruned to eliminate duplicates Z: 80 44.453 2.058 0.510 0.662 0.937 0.671 CB 1.478 83 residues pruned to eliminate duplicates Z: 11 23.140 2.017 0.621 0.904 1.000 0.800 CA 1.593 11 residues pruned to eliminate duplicates Z: 10 16.768 2.001 0.586 0.932 1.000 0.556 CB 1.230 10 residues pruned to eliminate duplicates Z: 20 30.935 2.181 0.783 0.906 1.000 0.789 CA 1.298 20 residues pruned to eliminate duplicates Z: 13 18.204 2.098 0.220 0.932 0.917 0.750 CA 1.563 13 residues pruned to eliminate duplicates Z: 19 37.910 2.252 0.919 0.891 0.944 0.667 CA 1.575 19 residues pruned to eliminate duplicates Z: 40 37.485 2.160 0.847 0.608 0.897 0.615 CB 1.513 40 residues pruned to eliminate duplicates Z: 14 24.906 2.120 0.419 0.925 1.000 0.538 CB 1.611 14 residues pruned to eliminate duplicates Z: 26 21.492 2.017 0.575 0.572 0.960 0.680 CB 1.315 26 residues pruned to eliminate duplicates Z: 11 12.701 1.880 0.182 0.850 1.000 0.400 CB 1.339 11 residues pruned to eliminate duplicates Z: 7 15.301 2.260 0.484 0.480 1.000 0.500 CB 1.900 7 residues pruned to eliminate duplicates Z: 11 4.977 1.727 0.595 0.267 0.700 0.400 CB 1.065 9 residues pruned to eliminate duplicates Z: 6 5.409 1.990 -0.235 0.808 1.000 1.000 CB 1.215 Z: 11 13.989 1.883 0.284 0.866 1.000 0.700 CB 1.340 11 residues pruned to eliminate duplicates Z: 53 30.389 2.048 0.387 0.610 0.923 0.654 CB 1.448 53 residues pruned to eliminate duplicates Z: 20 39.855 2.220 1.130 0.885 0.947 0.526 CA 1.474 20 residues pruned to eliminate duplicates Z: 50 44.591 2.128 0.832 0.620 0.898 0.633 CB 1.625 85 residues pruned to eliminate duplicates Z: 19 33.796 2.237 0.832 0.869 0.944 0.667 CA 1.504 Z: 16 21.900 2.015 0.479 0.848 0.933 0.667 CB 1.508 16 residues pruned to eliminate duplicates Z: 61 39.461 2.140 0.635 0.602 0.900 0.583 CB 1.468 56 residues pruned to eliminate duplicates Z: 8 11.325 1.858 0.720 0.542 0.857 0.714 CB 1.500 Z: 43 46.996 2.240 0.693 0.653 0.952 0.714 CB 1.742 43 residues pruned to eliminate duplicates Z: 11 7.850 1.738 0.334 0.491 0.800 0.600 CB 1.351 11 residues pruned to eliminate duplicates Z: 7 7.893 2.002 0.134 0.578 0.833 0.333 CB 1.579 Z: 7 7.796 2.006 -0.107 0.742 1.000 0.667 CB 1.431 Z: 46 30.163 2.089 0.409 0.590 0.978 0.622 CB 1.433 46 residues pruned to eliminate duplicates Z: 12 14.218 1.867 0.214 0.852 1.000 0.909 CA 1.399 12 residues pruned to eliminate duplicates Z: 53 30.136 2.034 0.489 0.582 0.885 0.615 CB 1.441 53 residues pruned to eliminate duplicates Z: 29 32.815 2.120 0.578 0.687 1.000 0.821 CB 1.561 29 residues pruned to eliminate duplicates Z: 12 15.989 1.886 0.365 0.885 1.000 0.818 CA 1.352 12 residues pruned to eliminate duplicates Z: 36 43.298 2.277 0.676 0.691 0.943 0.829 CA 1.708 36 residues pruned to eliminate duplicates Z: 19 13.261 1.906 0.412 0.561 0.889 0.722 CB 1.232 26 residues pruned to eliminate duplicates Z: 6 3.434 1.622 0.078 0.439 0.800 0.800 CB 1.170 Z: 11 9.345 1.846 0.373 0.376 0.900 0.500 CB 1.480 11 residues pruned to eliminate duplicates Z: 19 30.199 2.244 0.590 0.881 0.944 0.889 CA 1.529 19 residues pruned to eliminate duplicates Z: 36 27.056 2.133 0.575 0.481 0.857 0.600 CB 1.619 22 residues pruned to eliminate duplicates Z: 47 30.660 2.077 0.409 0.630 0.957 0.696 CB 1.429 47 residues pruned to eliminate duplicates Z: 11 19.947 1.935 0.497 0.925 1.000 0.900 CA 1.528 11 residues pruned to eliminate duplicates Z: 47 37.085 2.103 0.756 0.549 0.913 0.717 CB 1.545 40 residues pruned to eliminate duplicates Z: 24 21.610 2.007 0.590 0.630 0.957 0.522 CB 1.307 25 residues pruned to eliminate duplicates Z: 36 40.990 2.142 0.758 0.699 1.000 0.800 CB 1.535 36 residues pruned to eliminate duplicates Z: 9 20.041 1.854 0.965 0.807 1.000 1.000 CA 1.488 9 residues pruned to eliminate duplicates Z: 15 28.481 2.077 1.091 0.895 1.000 0.143 CB 1.256 15 residues pruned to eliminate duplicates Z: 20 26.291 2.141 0.529 0.832 0.947 0.684 CA 1.460 20 residues pruned to eliminate duplicates Z: 15 24.214 2.125 0.592 0.888 1.000 0.857 CB 1.378 15 residues pruned to eliminate duplicates Z: 11 24.365 2.004 0.799 0.944 1.000 0.800 CA 1.479 11 residues pruned to eliminate duplicates Z: 36 21.173 2.094 0.501 0.442 0.800 0.657 CB 1.511 36 residues pruned to eliminate duplicates Z: 12 15.100 1.868 0.437 0.878 1.000 0.818 CA 1.230 12 residues pruned to eliminate duplicates Z: 13 14.220 1.776 0.439 0.827 0.917 0.667 CA 1.321 13 residues pruned to eliminate duplicates Z: 17 45.672 2.319 0.983 0.928 1.000 0.875 CA 1.739 17 residues pruned to eliminate duplicates Z: 15 33.833 2.144 0.890 0.946 1.000 0.643 CB 1.543 15 residues pruned to eliminate duplicates Z: 7 3.349 1.536 0.210 0.401 0.833 0.833 C 0.979 Z: 19 39.415 2.060 1.484 0.880 0.944 0.333 CB 1.392 19 residues pruned to eliminate duplicates Z: 10 13.332 2.009 0.128 0.862 1.000 1.000 CA 1.440 10 residues pruned to eliminate duplicates Z: 12 9.723 1.786 0.102 0.841 1.000 0.909 CA 1.111 12 residues pruned to eliminate duplicates Z: 36 26.487 2.111 0.598 0.483 0.857 0.571 CB 1.574 36 residues pruned to eliminate duplicates Z: 35 39.359 2.173 0.709 0.689 0.971 0.824 CB 1.576 35 residues pruned to eliminate duplicates Z: 13 27.806 2.193 0.532 0.948 1.000 0.750 CB 1.651 13 residues pruned to eliminate duplicates Z: 15 27.127 2.001 0.710 0.929 1.000 0.643 CB 1.483 15 residues pruned to eliminate duplicates Z: 7 7.639 1.718 0.468 0.782 1.000 0.667 CB 0.965 Z: 47 41.062 2.144 0.682 0.639 0.891 0.739 CB 1.653 47 residues pruned to eliminate duplicates Z: 6 3.004 1.744 0.608 0.731 1.000 0.800 CB 0.389 Z: 14 25.609 2.111 0.613 0.879 1.000 0.538 CB 1.513 14 residues pruned to eliminate duplicates Z: 34 43.660 2.236 0.864 0.718 0.939 0.758 CB 1.594 34 residues pruned to eliminate duplicates Z: 30 28.684 2.011 0.637 0.552 1.000 0.724 CB 1.539 30 residues pruned to eliminate duplicates Z: 11 7.978 1.971 0.032 0.414 0.900 0.500 CB 1.509 11 residues pruned to eliminate duplicates Z: 10 12.983 2.136 0.519 0.467 1.000 0.889 CA 1.379 10 residues pruned to eliminate duplicates Z: 46 40.383 2.146 0.639 0.627 0.911 0.644 CB 1.666 46 residues pruned to eliminate duplicates Z: 19 42.010 2.210 0.887 0.934 1.000 0.611 CA 1.656 19 residues pruned to eliminate duplicates Z: 33 37.437 2.201 0.853 0.630 0.938 0.719 CB 1.532 33 residues pruned to eliminate duplicates Z: 8 4.211 1.702 0.475 0.515 0.714 0.571 CB 0.875 Z: 7 9.293 1.905 0.498 0.596 1.000 0.833 CB 1.213 Z: 6 3.898 1.625 0.220 0.505 0.800 0.400 O 1.093 Z: 41 34.554 2.191 0.577 0.609 0.850 0.725 CB 1.678 41 residues pruned to eliminate duplicates Z: 73 45.639 2.121 0.638 0.612 0.917 0.639 CB 1.519 73 residues pruned to eliminate duplicates Z: 35 46.014 2.237 0.844 0.672 0.971 0.735 CA 1.681 35 residues pruned to eliminate duplicates Z: 15 27.203 2.019 0.591 0.931 1.000 0.500 CB 1.582 15 residues pruned to eliminate duplicates Z: 16 31.715 2.165 0.822 0.884 1.000 0.800 CB 1.499 16 residues pruned to eliminate duplicates Z: 20 32.055 2.148 0.809 0.855 0.947 0.842 CA 1.474 20 residues pruned to eliminate duplicates Z: 25 23.069 2.055 0.574 0.578 0.875 0.583 CB 1.544 25 residues pruned to eliminate duplicates Z: 10 10.877 1.945 -0.035 0.911 1.000 0.889 CB 1.370 10 residues pruned to eliminate duplicates Z: 13 18.773 2.162 0.562 0.560 0.917 0.833 CB 1.651 13 residues pruned to eliminate duplicates Z: 11 17.180 2.000 0.458 0.906 1.000 0.600 CB 1.325 11 residues pruned to eliminate duplicates Z: 34 47.078 2.207 0.970 0.703 0.970 0.727 CB 1.615 34 residues pruned to eliminate duplicates Z: 9 6.259 1.762 0.154 0.424 0.750 0.500 N 1.570 Z: 12 13.590 1.820 0.459 0.805 1.000 0.636 CB 1.182 12 residues pruned to eliminate duplicates Z: 25 40.945 2.132 1.073 0.808 0.958 0.708 CA 1.509 25 residues pruned to eliminate duplicates Z: 47 34.231 2.064 0.729 0.547 0.935 0.674 CB 1.445 47 residues pruned to eliminate duplicates Z: 11 4.914 1.473 0.910 0.379 0.600 0.500 CB 1.047 11 residues pruned to eliminate duplicates Z: 30 22.582 2.037 0.269 0.597 1.000 0.759 CB 1.478 30 residues pruned to eliminate duplicates Z: 17 18.392 2.106 0.639 0.451 0.875 0.688 CB 1.601 17 residues pruned to eliminate duplicates Z: 16 12.331 1.811 0.620 0.529 0.867 0.600 CB 1.217 16 residues pruned to eliminate duplicates Z: 47 32.714 2.068 0.460 0.672 0.957 0.696 CB 1.425 47 residues pruned to eliminate duplicates Z: 11 9.037 1.928 0.591 0.322 0.900 0.200 CB 1.259 11 residues pruned to eliminate duplicates Z: 8 8.856 1.631 0.730 0.544 1.000 0.857 CB 1.136 Using tripeptides from previous cycle as seeds Z: 6 4.167 1.652 0.502 0.460 0.800 0.600 CB 0.978 6 residues pruned to eliminate duplicates Z: 22 22.005 2.106 0.512 0.614 0.952 0.667 CB 1.421 22 residues pruned to eliminate duplicates Z: 50 29.448 2.020 0.344 0.584 0.959 0.633 CB 1.491 50 residues pruned to eliminate duplicates Z: 12 16.534 2.010 0.391 0.745 1.000 0.636 CB 1.431 12 residues pruned to eliminate duplicates Z: 44 34.695 2.136 0.437 0.647 1.000 0.721 CB 1.503 46 residues pruned to eliminate duplicates Z: 10 16.560 2.050 0.355 0.904 1.000 0.889 CB 1.415 10 residues pruned to eliminate duplicates Z: 24 24.131 2.122 0.518 0.615 0.957 0.826 CB 1.464 24 residues pruned to eliminate duplicates Z: 11 15.082 1.982 0.247 0.883 1.000 0.800 CB 1.396 11 residues pruned to eliminate duplicates Z: 46 34.024 2.099 0.446 0.631 1.000 0.756 CB 1.477 46 residues pruned to eliminate duplicates Z: 51 29.749 2.006 0.467 0.587 0.920 0.560 CB 1.430 51 residues pruned to eliminate duplicates Z: 48 30.242 2.061 0.421 0.607 0.957 0.617 CB 1.421 48 residues pruned to eliminate duplicates Z: 45 31.875 2.115 0.389 0.632 0.977 0.659 CB 1.478 45 residues pruned to eliminate duplicates Z: 48 31.492 2.066 0.406 0.616 0.979 0.702 CB 1.448 48 residues pruned to eliminate duplicates Z: 47 32.524 2.096 0.458 0.627 0.957 0.717 CB 1.455 47 residues pruned to eliminate duplicates Z: 48 28.205 2.065 0.340 0.599 0.936 0.660 CB 1.445 48 residues pruned to eliminate duplicates Z: 35 30.005 2.112 0.326 0.749 0.971 0.735 CB 1.515 33 residues pruned to eliminate duplicates Z: 14 14.481 1.973 0.170 0.912 0.846 0.769 CA 1.456 14 residues pruned to eliminate duplicates Z: 48 31.285 2.057 0.447 0.609 0.957 0.617 CB 1.443 48 residues pruned to eliminate duplicates Z: 46 35.382 2.109 0.518 0.643 1.000 0.644 CB 1.441 46 residues pruned to eliminate duplicates Z: 14 25.755 2.141 0.426 0.908 1.000 0.615 CB 1.661 14 residues pruned to eliminate duplicates Z: 24 17.719 1.959 0.337 0.607 0.913 0.565 CB 1.397 24 residues pruned to eliminate duplicates Z: 47 33.464 2.073 0.553 0.604 0.957 0.565 CB 1.450 47 residues pruned to eliminate duplicates Z: 46 33.354 2.072 0.582 0.612 0.956 0.644 CB 1.427 46 residues pruned to eliminate duplicates Z: 54 31.434 2.046 0.493 0.588 0.943 0.642 CB 1.377 54 residues pruned to eliminate duplicates Z: 47 34.818 2.071 0.585 0.619 0.978 0.717 CB 1.429 47 residues pruned to eliminate duplicates Z: 15 25.402 2.064 0.522 0.861 1.000 0.571 CB 1.588 15 residues pruned to eliminate duplicates Z: 46 37.329 2.113 0.608 0.640 1.000 0.533 CB 1.437 46 residues pruned to eliminate duplicates Z: 15 28.457 2.061 0.801 0.877 0.929 0.714 CB 1.602 15 residues pruned to eliminate duplicates Z: 48 33.727 2.055 0.635 0.611 0.957 0.574 CB 1.376 48 residues pruned to eliminate duplicates Z: 47 33.911 2.066 0.606 0.613 0.957 0.674 CB 1.417 47 residues pruned to eliminate duplicates Z: 10 10.892 2.127 0.311 0.384 1.000 0.444 CB 1.473 10 residues pruned to eliminate duplicates Z: 54 30.320 2.025 0.536 0.543 0.906 0.472 CB 1.417 54 residues pruned to eliminate duplicates Z: 47 32.644 2.073 0.544 0.604 0.957 0.587 CB 1.424 47 residues pruned to eliminate duplicates Z: 6 7.756 1.653 0.672 0.386 1.000 0.800 C 1.417 6 residues pruned to eliminate duplicates Z: 46 36.277 2.060 0.633 0.657 0.978 0.689 CB 1.421 46 residues pruned to eliminate duplicates Z: 49 33.770 2.028 0.587 0.644 0.958 0.562 CB 1.382 49 residues pruned to eliminate duplicates Z: 47 41.469 2.173 0.619 0.637 0.913 0.717 CB 1.674 47 residues pruned to eliminate duplicates Z: 58 43.384 2.144 0.679 0.590 0.912 0.719 CB 1.605 58 residues pruned to eliminate duplicates Z: 46 39.384 2.175 0.703 0.592 0.889 0.733 CB 1.632 46 residues pruned to eliminate duplicates Z: 43 46.392 2.251 0.672 0.644 0.952 0.738 CB 1.747 43 residues pruned to eliminate duplicates Z: 19 18.440 2.038 0.535 0.460 0.889 0.667 CB 1.627 18 residues pruned to eliminate duplicates Z: 6 5.465 1.671 0.540 0.400 1.000 0.400 N 1.056 6 residues pruned to eliminate duplicates Z: 45 49.041 2.202 0.759 0.678 0.932 0.773 CB 1.740 45 residues pruned to eliminate duplicates Z: 37 42.376 2.264 0.646 0.669 0.944 0.750 CB 1.716 37 residues pruned to eliminate duplicates Z: 40 44.301 2.230 0.719 0.688 0.897 0.718 CB 1.735 40 residues pruned to eliminate duplicates Z: 38 40.519 2.267 0.607 0.681 0.892 0.757 CA 1.736 38 residues pruned to eliminate duplicates Z: 32 40.762 2.273 0.727 0.730 0.903 0.871 CB 1.680 32 residues pruned to eliminate duplicates Z: 39 41.438 2.245 0.643 0.648 0.947 0.711 CB 1.676 39 residues pruned to eliminate duplicates Z: 38 43.398 2.278 0.614 0.684 0.946 0.757 CA 1.732 38 residues pruned to eliminate duplicates Z: 45 38.908 2.156 0.567 0.642 0.909 0.659 CB 1.672 45 residues pruned to eliminate duplicates Z: 37 32.299 2.148 0.674 0.652 0.861 0.694 CB 1.510 37 residues pruned to eliminate duplicates Z: 45 43.335 2.205 0.616 0.647 0.955 0.795 CB 1.675 45 residues pruned to eliminate duplicates Z: 48 41.348 2.211 0.646 0.593 0.915 0.681 CB 1.656 48 residues pruned to eliminate duplicates Z: 44 44.911 2.201 0.767 0.680 0.930 0.814 CB 1.604 44 residues pruned to eliminate duplicates Z: 44 44.273 2.226 0.722 0.631 0.930 0.674 CB 1.673 44 residues pruned to eliminate duplicates Z: 31 48.111 2.294 0.866 0.696 0.967 0.800 CB 1.775 31 residues pruned to eliminate duplicates Z: 45 41.609 2.178 0.727 0.624 0.909 0.682 CB 1.632 45 residues pruned to eliminate duplicates Z: 43 44.965 2.229 0.728 0.629 0.952 0.690 CB 1.677 43 residues pruned to eliminate duplicates Z: 33 45.479 2.240 0.854 0.707 0.938 0.750 CB 1.710 33 residues pruned to eliminate duplicates Z: 38 44.648 2.288 0.723 0.648 0.919 0.730 CB 1.764 38 residues pruned to eliminate duplicates Z: 38 47.988 2.280 0.853 0.670 0.919 0.676 CB 1.737 38 residues pruned to eliminate duplicates Z: 45 47.322 2.211 0.698 0.651 0.955 0.682 CB 1.729 45 residues pruned to eliminate duplicates Z: 45 43.499 2.182 0.717 0.648 0.932 0.705 CB 1.637 45 residues pruned to eliminate duplicates Z: 38 42.744 2.264 0.696 0.668 0.919 0.703 CB 1.705 38 residues pruned to eliminate duplicates Z: 31 48.150 2.289 0.819 0.706 1.000 0.733 CA 1.750 31 residues pruned to eliminate duplicates Z: 31 49.299 2.286 0.926 0.699 0.967 0.767 CA 1.764 31 residues pruned to eliminate duplicates Z: 31 48.809 2.275 0.895 0.709 0.967 0.800 CA 1.768 31 residues pruned to eliminate duplicates Z: 38 49.177 2.301 0.777 0.712 0.946 0.730 CB 1.724 40 residues pruned to eliminate duplicates Z: 23 39.467 2.169 0.770 0.830 1.000 0.636 CA 1.648 23 residues pruned to eliminate duplicates Z: 45 46.279 2.206 0.686 0.676 0.955 0.636 CB 1.671 45 residues pruned to eliminate duplicates Z: 32 48.351 2.252 0.820 0.724 1.000 0.774 CB 1.731 32 residues pruned to eliminate duplicates Z: 42 42.547 2.183 0.744 0.667 0.878 0.732 CB 1.704 42 residues pruned to eliminate duplicates Z: 33 49.349 2.217 0.894 0.736 0.969 0.625 CB 1.735 31 residues pruned to eliminate duplicates Z: 7 5.241 2.019 0.316 0.355 0.667 0.500 CA 1.411 7 residues pruned to eliminate duplicates Z: 40 43.998 2.204 0.748 0.687 0.923 0.667 CB 1.669 40 residues pruned to eliminate duplicates Z: 50 40.611 2.104 0.687 0.615 0.918 0.612 CB 1.596 90 residues pruned to eliminate duplicates Z: 6 2.884 1.334 0.401 0.315 0.800 0.400 O 1.058 7 residues pruned to eliminate duplicates Z: 6 9.958 1.871 0.828 0.441 1.000 0.800 CA 1.384 4 residues pruned to eliminate duplicates Z: 7 4.609 1.431 1.100 0.431 0.667 0.333 CB 1.009 7 residues pruned to eliminate duplicates Z: 15 18.331 2.041 0.857 0.464 1.000 0.786 CB 1.341 22 residues pruned to eliminate duplicates Z: 37 40.152 2.132 0.663 0.710 1.000 0.833 CB 1.560 37 residues pruned to eliminate duplicates Z: 34 39.978 2.192 0.633 0.702 1.000 0.758 CB 1.617 34 residues pruned to eliminate duplicates Z: 37 37.899 2.121 0.637 0.696 1.000 0.750 CB 1.521 37 residues pruned to eliminate duplicates Z: 38 38.807 2.139 0.625 0.667 0.973 0.757 CB 1.617 38 residues pruned to eliminate duplicates Z: 36 41.616 2.165 0.692 0.736 1.000 0.857 CB 1.554 36 residues pruned to eliminate duplicates Z: 36 39.140 2.151 0.665 0.708 1.000 0.800 CB 1.530 36 residues pruned to eliminate duplicates Z: 36 36.634 2.154 0.558 0.708 0.971 0.771 CB 1.572 36 residues pruned to eliminate duplicates Z: 36 41.820 2.172 0.757 0.691 1.000 0.743 CB 1.556 36 residues pruned to eliminate duplicates Z: 37 38.054 2.124 0.700 0.674 0.972 0.778 CB 1.538 37 residues pruned to eliminate duplicates Z: 37 35.981 2.120 0.558 0.682 0.972 0.778 CB 1.580 37 residues pruned to eliminate duplicates Z: 36 37.917 2.162 0.651 0.681 1.000 0.657 CB 1.520 36 residues pruned to eliminate duplicates Z: 36 38.758 2.158 0.648 0.714 1.000 0.857 CB 1.516 36 residues pruned to eliminate duplicates Z: 37 40.459 2.144 0.669 0.698 1.000 0.806 CB 1.574 37 residues pruned to eliminate duplicates Z: 34 42.171 2.191 0.715 0.721 1.000 0.848 CB 1.600 34 residues pruned to eliminate duplicates Z: 35 37.558 2.188 0.583 0.711 0.971 0.794 CB 1.583 35 residues pruned to eliminate duplicates Z: 37 36.288 2.133 0.585 0.690 0.972 0.833 CB 1.546 37 residues pruned to eliminate duplicates Z: 36 36.371 2.132 0.632 0.703 0.971 0.800 CB 1.511 36 residues pruned to eliminate duplicates Z: 36 40.058 2.155 0.773 0.690 0.971 0.743 CB 1.533 36 residues pruned to eliminate duplicates Z: 35 40.885 2.164 0.754 0.723 0.971 0.765 CB 1.556 35 residues pruned to eliminate duplicates Z: 35 40.354 2.166 0.758 0.724 1.000 0.794 CB 1.486 35 residues pruned to eliminate duplicates Z: 37 38.683 2.117 0.702 0.696 0.972 0.667 CB 1.539 37 residues pruned to eliminate duplicates Z: 36 41.100 2.134 0.755 0.715 1.000 0.800 CB 1.527 36 residues pruned to eliminate duplicates Z: 18 27.986 2.169 0.947 0.660 0.882 0.765 CB 1.571 18 residues pruned to eliminate duplicates Z: 37 42.972 2.125 0.863 0.716 1.000 0.778 CB 1.487 37 residues pruned to eliminate duplicates Z: 17 26.403 2.181 0.822 0.724 0.875 0.750 CB 1.552 17 residues pruned to eliminate duplicates Z: 41 25.530 2.095 0.469 0.474 0.900 0.550 CB 1.496 41 residues pruned to eliminate duplicates Z: 47 34.509 2.108 0.601 0.637 0.913 0.630 CB 1.452 47 residues pruned to eliminate duplicates Z: 16 10.517 1.981 0.305 0.473 0.800 0.600 CB 1.350 16 residues pruned to eliminate duplicates Z: 73 44.695 2.147 0.642 0.574 0.903 0.708 CB 1.541 73 residues pruned to eliminate duplicates Z: 16 9.146 1.772 0.396 0.409 0.800 0.467 CB 1.313 16 residues pruned to eliminate duplicates Z: 48 34.015 2.068 0.483 0.643 0.936 0.660 CB 1.512 48 residues pruned to eliminate duplicates Z: 38 25.023 2.111 0.500 0.492 0.865 0.622 CB 1.514 38 residues pruned to eliminate duplicates Z: 73 43.927 2.139 0.550 0.594 0.931 0.708 CB 1.534 73 residues pruned to eliminate duplicates Z: 48 33.344 2.068 0.494 0.636 0.936 0.702 CB 1.481 48 residues pruned to eliminate duplicates Z: 16 8.737 1.853 0.114 0.477 0.867 0.533 CB 1.291 16 residues pruned to eliminate duplicates Z: 48 37.028 2.108 0.536 0.659 0.957 0.702 CB 1.502 48 residues pruned to eliminate duplicates Z: 46 32.744 2.098 0.468 0.653 0.933 0.667 CB 1.473 46 residues pruned to eliminate duplicates Z: 35 24.950 2.046 0.637 0.441 0.912 0.529 CB 1.489 35 residues pruned to eliminate duplicates Z: 72 45.859 2.149 0.673 0.598 0.887 0.704 CB 1.554 72 residues pruned to eliminate duplicates Z: 27 27.446 2.166 0.694 0.524 0.885 0.577 CB 1.619 27 residues pruned to eliminate duplicates Z: 26 24.679 2.203 0.684 0.487 0.840 0.600 CB 1.604 26 residues pruned to eliminate duplicates Z: 35 40.550 2.224 0.778 0.640 0.941 0.647 CB 1.640 35 residues pruned to eliminate duplicates Z: 41 39.259 2.172 0.714 0.575 0.950 0.700 CB 1.633 41 residues pruned to eliminate duplicates Z: 36 39.456 2.179 0.850 0.641 0.886 0.686 CB 1.637 36 residues pruned to eliminate duplicates Z: 35 41.186 2.203 0.784 0.659 0.941 0.647 CB 1.648 35 residues pruned to eliminate duplicates Z: 35 44.387 2.224 0.898 0.649 0.941 0.588 CB 1.667 35 residues pruned to eliminate duplicates Z: 35 40.534 2.186 0.822 0.656 0.941 0.735 CB 1.605 35 residues pruned to eliminate duplicates Z: 33 23.908 2.090 0.630 0.423 0.875 0.562 CB 1.536 24 residues pruned to eliminate duplicates Z: 20 42.358 2.273 1.079 0.830 1.000 0.842 CA 1.547 20 residues pruned to eliminate duplicates Z: 42 41.355 2.145 0.869 0.584 0.927 0.585 CB 1.603 42 residues pruned to eliminate duplicates Z: 35 41.131 2.234 0.827 0.657 0.912 0.706 CB 1.638 35 residues pruned to eliminate duplicates Z: 47 35.670 2.087 0.742 0.587 0.913 0.630 CB 1.457 47 residues pruned to eliminate duplicates Z: 32 24.369 2.134 0.615 0.443 0.871 0.613 CB 1.546 28 residues pruned to eliminate duplicates Z: 6 2.955 1.878 0.140 0.292 0.800 0.600 CA 0.974 6 residues pruned to eliminate duplicates Z: 35 44.166 2.222 0.913 0.648 0.941 0.647 CB 1.649 35 residues pruned to eliminate duplicates Z: 43 39.506 2.095 0.849 0.556 0.905 0.571 CB 1.648 43 residues pruned to eliminate duplicates Z: 43 40.965 2.142 0.852 0.601 0.905 0.690 CB 1.599 43 residues pruned to eliminate duplicates Z: 33 23.180 2.068 0.640 0.425 0.906 0.562 CB 1.442 33 residues pruned to eliminate duplicates Z: 35 46.104 2.224 0.920 0.664 0.941 0.735 CB 1.689 35 residues pruned to eliminate duplicates Z: 32 25.339 2.117 0.669 0.489 0.839 0.581 CB 1.552 32 residues pruned to eliminate duplicates 138 residues left after pruning, divided into chains as follows: A: 12 B: 6 C: 41 D: 79 CC for partial structure against native data = 28.95 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.297, Contrast = 0.508, Connect. = 0.763 for dens.mod. cycle 1 = 0.296, Contrast = 0.575, Connect. = 0.785 for dens.mod. cycle 2 = 0.296, Contrast = 0.687, Connect. = 0.818 for dens.mod. cycle 3 = 0.296, Contrast = 0.701, Connect. = 0.822 for dens.mod. cycle 4 = 0.296, Contrast = 0.714, Connect. = 0.825 for dens.mod. cycle 5 = 0.297, Contrast = 0.719, Connect. = 0.828 for dens.mod. cycle 6 = 0.297, Contrast = 0.724, Connect. = 0.830 for dens.mod. cycle 7 = 0.296, Contrast = 0.726, Connect. = 0.831 for dens.mod. cycle 8 = 0.297, Contrast = 0.728, Connect. = 0.832 for dens.mod. cycle 9 = 0.297, Contrast = 0.728, Connect. = 0.833 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1050 peaks > 0.5 sigma used to seed fragment search Space for about 292 unique residues taking solvent into account 210 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 20 26.489 2.179 0.508 0.901 0.947 0.895 CA 1.394 B: 9 7.362 2.033 0.243 0.315 0.750 0.375 CB 1.686 C: 18 35.398 2.229 1.070 0.863 0.941 0.412 CA 1.451 D: 14 11.194 1.833 0.412 0.523 0.846 0.615 N 1.386 E: 20 32.856 2.189 0.726 0.940 0.947 0.789 CA 1.463 20 residues pruned to eliminate duplicates F: 45 35.385 2.132 0.601 0.587 0.886 0.659 CB 1.623 20 residues pruned to eliminate duplicates G: 18 43.012 2.250 1.219 0.897 1.000 0.412 CA 1.495 18 residues pruned to eliminate duplicates H: 10 12.864 1.932 0.508 0.620 0.778 0.667 N 1.690 10 residues pruned to eliminate duplicates I: 10 17.349 1.958 0.738 0.654 1.000 0.778 N 1.474 10 residues pruned to eliminate duplicates J: 11 21.079 2.172 0.575 0.683 0.900 0.800 CA 1.830 14 residues pruned to eliminate duplicates K: 16 23.253 2.120 0.276 0.935 1.000 0.800 CA 1.546 L: 19 31.562 2.168 1.013 0.810 0.944 0.389 CA 1.378 19 residues pruned to eliminate duplicates M: 12 19.801 1.863 0.678 0.875 0.909 0.818 N 1.527 N: 15 31.368 2.196 0.690 0.942 1.000 0.643 CB 1.566 16 residues pruned to eliminate duplicates O: 15 29.908 2.158 0.818 0.937 1.000 0.571 CB 1.418 15 residues pruned to eliminate duplicates P: 18 37.136 2.186 1.092 0.932 1.000 0.824 CA 1.376 18 residues pruned to eliminate duplicates Q: 19 40.955 2.217 0.896 0.933 1.000 0.389 CA 1.602 19 residues pruned to eliminate duplicates R: 17 40.948 2.208 1.066 0.948 1.000 0.625 CA 1.551 17 residues pruned to eliminate duplicates S: 15 35.564 2.180 0.873 0.950 1.000 0.786 CA 1.606 15 residues pruned to eliminate duplicates T: 41 34.829 2.158 0.725 0.610 0.875 0.525 CB 1.523 23 residues pruned to eliminate duplicates U: 19 33.238 2.217 0.711 0.931 1.000 0.889 CA 1.444 19 residues pruned to eliminate duplicates V: 19 35.090 2.157 1.158 0.819 0.944 0.611 CA 1.426 19 residues pruned to eliminate duplicates W: 34 38.619 2.244 0.774 0.690 0.939 0.697 CA 1.510 34 residues pruned to eliminate duplicates X: 39 43.666 2.231 0.669 0.662 0.947 0.711 CB 1.729 45 residues pruned to eliminate duplicates Y: 20 26.365 2.152 0.478 0.922 1.000 0.842 CA 1.338 20 residues pruned to eliminate duplicates Z: 12 19.627 1.954 0.801 0.614 0.909 0.818 CB 1.661 12 residues pruned to eliminate duplicates Z: 44 31.162 2.085 0.479 0.602 0.860 0.651 CB 1.626 44 residues pruned to eliminate duplicates Z: 10 17.224 1.941 0.701 0.800 0.889 0.667 CA 1.504 10 residues pruned to eliminate duplicates Z: 20 36.430 2.168 0.875 0.916 1.000 0.632 CA 1.452 20 residues pruned to eliminate duplicates Z: 15 23.878 2.152 0.403 0.913 0.929 0.714 CA 1.611 15 residues pruned to eliminate duplicates Z: 32 26.782 2.160 0.604 0.473 0.903 0.548 CB 1.580 10 residues pruned to eliminate duplicates Z: 12 17.353 1.917 0.479 0.866 1.000 0.455 CA 1.351 12 residues pruned to eliminate duplicates Z: 31 15.082 1.938 0.497 0.345 0.800 0.533 CB 1.404 55 residues pruned to eliminate duplicates Z: 20 31.357 2.195 0.767 0.889 1.000 0.789 CA 1.335 Z: 20 29.616 2.155 0.618 0.917 1.000 0.737 CA 1.375 20 residues pruned to eliminate duplicates Z: 17 8.556 1.817 0.251 0.455 0.812 0.562 CB 1.213 17 residues pruned to eliminate duplicates Z: 6 10.994 2.108 0.383 0.712 1.000 0.600 CB 1.391 6 residues pruned to eliminate duplicates Z: 41 33.310 2.120 0.553 0.636 0.900 0.500 CB 1.564 61 residues pruned to eliminate duplicates Z: 10 6.879 1.805 0.673 0.279 0.667 0.444 N 1.462 9 residues pruned to eliminate duplicates Z: 20 26.515 2.203 0.431 0.934 1.000 1.000 CA 1.345 Z: 16 32.166 2.102 0.774 0.942 1.000 0.867 CB 1.546 16 residues pruned to eliminate duplicates Z: 9 6.330 1.850 0.817 0.556 0.750 0.250 CB 0.840 9 residues pruned to eliminate duplicates Z: 14 24.267 2.248 0.324 0.916 1.000 0.846 CB 1.597 14 residues pruned to eliminate duplicates Z: 21 35.092 2.098 0.853 0.927 0.900 0.450 CA 1.571 21 residues pruned to eliminate duplicates Z: 33 40.513 2.181 0.583 0.737 1.000 0.812 CB 1.677 48 residues pruned to eliminate duplicates Z: 46 42.771 2.159 0.744 0.607 0.933 0.689 CB 1.640 66 residues pruned to eliminate duplicates Z: 32 23.631 2.079 0.666 0.459 0.806 0.516 CB 1.583 32 residues pruned to eliminate duplicates Z: 9 13.713 1.969 0.791 0.600 0.875 0.750 N 1.429 10 residues pruned to eliminate duplicates Z: 47 33.633 2.116 0.438 0.622 0.913 0.717 CB 1.590 47 residues pruned to eliminate duplicates Z: 13 14.388 1.767 0.280 0.936 1.000 0.833 CA 1.279 Z: 18 35.241 2.264 0.900 0.852 0.941 0.588 CA 1.561 18 residues pruned to eliminate duplicates Z: 8 10.801 1.888 0.346 0.521 1.000 0.714 CB 1.574 10 residues pruned to eliminate duplicates Z: 19 40.815 2.214 0.891 0.943 1.000 0.611 CA 1.593 Z: 21 35.301 2.088 0.964 0.886 0.950 0.500 CA 1.462 21 residues pruned to eliminate duplicates Z: 21 32.036 2.115 0.688 0.924 1.000 0.800 CA 1.409 21 residues pruned to eliminate duplicates Z: 56 41.336 2.117 0.636 0.558 0.927 0.545 CB 1.640 75 residues pruned to eliminate duplicates Z: 8 11.470 1.786 0.827 0.714 0.857 0.857 N 1.276 Z: 18 29.651 2.130 0.873 0.847 0.941 0.471 CA 1.422 18 residues pruned to eliminate duplicates Z: 24 19.905 2.018 0.305 0.523 1.000 0.652 CB 1.540 12 residues pruned to eliminate duplicates Z: 31 23.019 2.150 0.561 0.443 0.867 0.633 CB 1.531 31 residues pruned to eliminate duplicates Z: 47 35.978 2.128 0.519 0.619 0.891 0.674 CA 1.646 47 residues pruned to eliminate duplicates Z: 13 21.012 2.168 0.293 0.923 1.000 0.833 CA 1.520 Z: 7 5.477 1.985 0.522 0.453 0.500 0.500 CB 1.552 7 residues pruned to eliminate duplicates Z: 43 42.550 2.192 0.633 0.640 0.929 0.619 CB 1.733 43 residues pruned to eliminate duplicates Z: 45 28.163 2.188 0.419 0.493 0.909 0.568 CB 1.515 58 residues pruned to eliminate duplicates Z: 22 33.037 2.071 0.835 0.892 1.000 0.714 CA 1.363 Z: 44 25.961 2.170 0.454 0.502 0.860 0.605 CB 1.456 44 residues pruned to eliminate duplicates Z: 8 7.530 1.842 0.468 0.697 0.857 0.857 CB 1.026 Z: 35 35.443 2.173 0.813 0.667 0.882 0.676 CA 1.498 35 residues pruned to eliminate duplicates Z: 18 32.233 2.247 0.857 0.894 0.941 0.824 CA 1.428 18 residues pruned to eliminate duplicates Z: 9 8.216 1.940 0.328 0.590 0.875 0.625 CB 1.182 Z: 11 20.048 2.042 0.630 0.881 0.900 0.600 CA 1.533 11 residues pruned to eliminate duplicates Z: 19 40.628 2.231 0.870 0.942 1.000 0.722 CA 1.592 22 residues pruned to eliminate duplicates Z: 6 2.362 1.785 -0.015 0.284 0.600 0.600 N 1.277 6 residues pruned to eliminate duplicates Z: 10 20.758 2.134 0.703 0.702 0.889 0.889 N 1.781 10 residues pruned to eliminate duplicates Z: 9 12.559 2.017 0.830 0.917 1.000 1.000 CA 0.849 9 residues pruned to eliminate duplicates Z: 74 41.457 2.153 0.452 0.569 0.904 0.699 CB 1.606 86 residues pruned to eliminate duplicates Z: 18 18.678 2.091 0.558 0.544 0.824 0.647 CB 1.618 Z: 15 34.192 2.035 1.232 0.937 0.929 0.429 CA 1.507 15 residues pruned to eliminate duplicates Z: 10 7.714 1.695 -0.083 0.886 1.000 0.778 CB 1.194 Z: 12 18.382 1.902 0.569 0.892 1.000 0.636 CA 1.335 12 residues pruned to eliminate duplicates Z: 24 19.164 2.023 0.475 0.569 0.826 0.652 CB 1.516 18 residues pruned to eliminate duplicates Z: 11 6.767 1.758 0.063 0.597 1.000 0.700 CB 1.043 Z: 39 23.335 2.155 0.464 0.447 0.816 0.684 CB 1.553 39 residues pruned to eliminate duplicates Z: 34 35.939 2.226 0.705 0.654 0.939 0.545 CA 1.520 34 residues pruned to eliminate duplicates Z: 32 27.093 2.201 0.591 0.450 0.903 0.677 CB 1.620 32 residues pruned to eliminate duplicates Z: 35 28.037 2.057 0.431 0.693 0.912 0.706 CB 1.502 35 residues pruned to eliminate duplicates Z: 25 23.333 2.016 0.617 0.541 0.917 0.750 CB 1.531 24 residues pruned to eliminate duplicates Z: 7 20.120 2.124 0.817 0.718 1.000 0.833 N 1.748 8 residues pruned to eliminate duplicates Z: 21 33.142 2.105 0.725 0.886 1.000 0.550 CA 1.472 21 residues pruned to eliminate duplicates Z: 7 14.817 1.974 0.694 0.830 1.000 0.833 CB 1.359 8 residues pruned to eliminate duplicates Z: 37 27.331 2.223 0.526 0.475 0.889 0.611 CB 1.550 37 residues pruned to eliminate duplicates Z: 11 10.214 1.851 0.260 0.590 0.900 0.800 CB 1.412 11 residues pruned to eliminate duplicates Z: 17 12.677 2.027 0.387 0.469 0.875 0.750 CA 1.330 17 residues pruned to eliminate duplicates Z: 14 14.293 1.669 0.342 0.936 1.000 0.846 CA 1.232 14 residues pruned to eliminate duplicates Z: 73 42.407 2.146 0.504 0.578 0.903 0.639 CB 1.592 74 residues pruned to eliminate duplicates Z: 9 8.787 1.830 0.708 0.638 0.875 0.625 CB 0.998 9 residues pruned to eliminate duplicates Z: 47 31.036 2.116 0.357 0.586 0.957 0.761 CB 1.534 47 residues pruned to eliminate duplicates Z: 40 39.940 2.170 0.731 0.678 0.872 0.692 CA 1.657 39 residues pruned to eliminate duplicates Z: 35 41.169 2.159 0.682 0.695 1.000 0.765 CB 1.627 35 residues pruned to eliminate duplicates Z: 21 31.463 2.131 0.722 0.894 0.950 0.700 CA 1.448 21 residues pruned to eliminate duplicates Z: 10 12.277 2.054 0.385 0.533 1.000 0.667 CA 1.393 10 residues pruned to eliminate duplicates Z: 45 32.593 2.152 0.329 0.655 0.955 0.705 CB 1.559 45 residues pruned to eliminate duplicates Z: 7 4.576 2.010 -0.215 0.730 1.000 0.833 CB 0.962 Z: 10 23.333 2.125 0.693 0.711 1.000 0.889 CA 1.785 Z: 18 31.848 2.225 0.904 0.866 0.882 0.471 CA 1.513 18 residues pruned to eliminate duplicates Z: 11 22.342 2.018 0.531 0.906 1.000 0.900 CA 1.626 11 residues pruned to eliminate duplicates Z: 13 14.182 1.780 0.208 0.934 1.000 0.750 CA 1.328 13 residues pruned to eliminate duplicates Z: 9 4.864 1.857 0.304 0.157 0.875 0.500 CB 1.236 4 residues pruned to eliminate duplicates Z: 11 6.951 1.781 0.259 0.578 0.800 0.700 CA 1.136 Z: 31 21.628 2.148 0.429 0.437 0.833 0.533 CB 1.649 31 residues pruned to eliminate duplicates Z: 16 27.676 2.164 0.547 0.886 1.000 0.933 CB 1.541 16 residues pruned to eliminate duplicates Z: 21 26.608 2.041 0.682 0.870 0.950 0.800 CA 1.332 21 residues pruned to eliminate duplicates Z: 17 26.153 2.070 0.677 0.904 0.938 0.562 CA 1.431 17 residues pruned to eliminate duplicates Z: 34 36.515 2.104 0.593 0.713 0.970 0.848 CB 1.613 34 residues pruned to eliminate duplicates Z: 11 19.865 2.053 0.436 0.874 1.000 0.800 CA 1.551 11 residues pruned to eliminate duplicates Z: 16 12.013 1.937 0.558 0.485 0.733 0.667 CB 1.423 16 residues pruned to eliminate duplicates Z: 13 12.665 1.960 0.226 0.500 0.917 0.583 CB 1.659 13 residues pruned to eliminate duplicates Z: 7 5.223 1.818 -0.040 0.518 0.833 0.500 N 1.439 Z: 12 12.460 1.839 0.413 0.826 0.818 0.727 CA 1.332 12 residues pruned to eliminate duplicates Z: 14 37.768 2.281 0.826 0.918 1.000 0.769 CB 1.773 14 residues pruned to eliminate duplicates Z: 11 6.212 1.635 -0.153 0.837 1.000 0.700 CB 1.061 11 residues pruned to eliminate duplicates Z: 73 43.358 2.166 0.465 0.587 0.944 0.681 CB 1.569 73 residues pruned to eliminate duplicates Z: 14 15.936 1.722 0.354 0.923 1.000 0.769 CA 1.332 14 residues pruned to eliminate duplicates Z: 19 26.201 2.211 0.384 0.929 0.944 0.889 CA 1.496 19 residues pruned to eliminate duplicates Z: 34 38.549 2.150 0.787 0.731 0.909 0.636 CA 1.560 45 residues pruned to eliminate duplicates Z: 13 13.543 1.773 0.262 0.921 1.000 0.667 CA 1.229 13 residues pruned to eliminate duplicates Z: 7 11.847 1.989 0.890 0.824 1.000 0.833 CB 0.972 Z: 8 6.806 1.746 0.637 0.316 0.714 0.429 N 1.545 Z: 11 14.936 1.989 0.264 0.868 1.000 0.900 CA 1.374 11 residues pruned to eliminate duplicates Z: 7 7.666 1.819 0.650 0.454 0.833 0.500 O 1.312 8 residues pruned to eliminate duplicates Z: 11 18.982 2.034 0.376 0.892 1.000 0.800 CA 1.541 11 residues pruned to eliminate duplicates Z: 63 37.387 2.078 0.578 0.563 0.919 0.677 CB 1.482 78 residues pruned to eliminate duplicates Z: 11 9.099 1.671 0.142 0.825 1.000 0.700 CB 1.138 10 residues pruned to eliminate duplicates Z: 8 8.155 1.797 0.042 0.887 1.000 0.714 CB 1.187 8 residues pruned to eliminate duplicates Z: 19 30.310 2.126 0.975 0.801 0.889 0.556 CA 1.471 19 residues pruned to eliminate duplicates Z: 10 7.513 1.679 -0.006 0.903 1.000 1.000 CB 1.070 10 residues pruned to eliminate duplicates Z: 26 34.032 2.118 0.651 0.645 1.000 0.800 CB 1.700 26 residues pruned to eliminate duplicates Z: 37 22.029 1.791 0.496 0.665 0.944 0.722 CB 1.245 24 residues pruned to eliminate duplicates Z: 10 8.148 1.655 0.253 0.887 1.000 0.667 CB 0.945 10 residues pruned to eliminate duplicates Z: 40 34.829 2.210 0.512 0.633 0.897 0.744 CB 1.641 40 residues pruned to eliminate duplicates Z: 31 17.710 1.698 0.258 0.653 0.967 0.600 CB 1.358 33 residues pruned to eliminate duplicates Z: 12 10.357 1.785 0.561 0.530 0.909 0.818 CA 1.197 12 residues pruned to eliminate duplicates Z: 55 38.913 2.118 0.522 0.571 0.926 0.630 CB 1.657 55 residues pruned to eliminate duplicates Z: 42 37.238 2.184 0.674 0.648 0.927 0.683 CB 1.494 42 residues pruned to eliminate duplicates Z: 39 36.802 2.120 0.796 0.682 0.947 0.658 CB 1.400 39 residues pruned to eliminate duplicates Z: 36 36.001 2.100 0.715 0.678 0.857 0.571 CA 1.673 36 residues pruned to eliminate duplicates Z: 13 11.873 1.735 0.136 0.925 1.000 0.833 CA 1.221 13 residues pruned to eliminate duplicates Z: 54 36.454 2.148 0.477 0.572 0.868 0.642 CA 1.696 54 residues pruned to eliminate duplicates Z: 19 38.178 2.222 0.810 0.936 1.000 0.778 CA 1.558 19 residues pruned to eliminate duplicates Z: 9 8.901 1.957 0.347 0.414 0.875 0.500 CB 1.493 9 residues pruned to eliminate duplicates Z: 7 7.209 1.655 0.316 0.565 1.000 0.833 C 1.269 7 residues pruned to eliminate duplicates Z: 13 16.269 1.846 0.403 0.834 1.000 0.833 CA 1.359 13 residues pruned to eliminate duplicates Z: 6 10.586 1.806 0.537 0.614 1.000 0.800 CA 1.531 4 residues pruned to eliminate duplicates Z: 10 7.359 1.715 0.401 0.524 0.889 0.556 CB 1.122 Z: 15 15.087 1.680 0.623 0.816 0.857 0.571 CA 1.311 15 residues pruned to eliminate duplicates Z: 13 11.756 1.755 0.095 0.902 1.000 0.917 CA 1.259 13 residues pruned to eliminate duplicates Z: 13 15.848 2.066 0.608 0.486 0.917 0.750 CA 1.524 13 residues pruned to eliminate duplicates Z: 33 26.544 2.098 0.518 0.578 0.906 0.688 CB 1.509 33 residues pruned to eliminate duplicates Z: 35 26.251 2.152 0.504 0.461 0.912 0.647 CB 1.587 35 residues pruned to eliminate duplicates Z: 9 5.604 1.739 -0.079 0.787 0.875 0.750 CB 1.098 7 residues pruned to eliminate duplicates Z: 15 13.523 1.673 0.467 0.668 1.000 0.714 N 1.261 19 residues pruned to eliminate duplicates Z: 9 10.716 1.884 0.630 0.642 0.875 0.750 CB 1.235 Z: 6 8.470 2.002 0.069 0.557 1.000 0.600 CB 1.674 5 residues pruned to eliminate duplicates Z: 37 22.193 1.796 0.481 0.690 0.972 0.694 CB 1.202 36 residues pruned to eliminate duplicates Z: 7 6.933 1.703 0.448 0.396 0.833 0.333 O 1.538 Z: 9 7.704 1.848 0.647 0.638 0.875 0.625 CB 0.899 9 residues pruned to eliminate duplicates Z: 38 41.826 2.258 0.558 0.673 0.946 0.730 CA 1.761 38 residues pruned to eliminate duplicates Z: 16 15.583 2.150 0.508 0.524 0.733 0.533 CA 1.653 16 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 11 16.475 1.921 0.601 0.646 0.900 0.800 CB 1.642 Z: 6 4.059 1.599 0.454 0.299 0.800 0.400 CB 1.221 6 residues pruned to eliminate duplicates Z: 11 20.481 2.039 0.736 0.682 0.900 0.800 CA 1.721 11 residues pruned to eliminate duplicates Z: 6 2.556 1.453 0.399 0.488 0.800 0.600 CB 0.711 6 residues pruned to eliminate duplicates Z: 7 9.347 1.864 0.833 0.706 0.833 0.667 CB 1.111 7 residues pruned to eliminate duplicates Z: 9 7.906 1.802 0.670 0.547 0.875 0.500 CB 1.014 9 residues pruned to eliminate duplicates Z: 11 9.276 1.706 0.645 0.563 0.900 0.700 CB 1.093 11 residues pruned to eliminate duplicates Z: 8 19.719 2.065 0.876 0.629 1.000 0.857 N 1.704 14 residues pruned to eliminate duplicates Z: 7 5.604 1.511 0.869 0.353 0.833 0.500 N 1.139 6 residues pruned to eliminate duplicates Z: 6 3.888 1.648 0.565 0.440 1.000 1.000 CA 0.717 6 residues pruned to eliminate duplicates Z: 47 41.845 2.170 0.594 0.639 0.891 0.674 CB 1.757 47 residues pruned to eliminate duplicates Z: 14 17.389 2.104 0.351 0.559 1.000 0.769 N 1.602 14 residues pruned to eliminate duplicates Z: 44 41.232 2.184 0.629 0.615 0.930 0.698 CA 1.704 44 residues pruned to eliminate duplicates Z: 44 37.710 2.195 0.467 0.615 0.930 0.651 CA 1.721 44 residues pruned to eliminate duplicates Z: 55 40.251 2.141 0.602 0.559 0.907 0.648 CB 1.663 55 residues pruned to eliminate duplicates Z: 27 11.798 1.952 0.275 0.324 0.846 0.538 CB 1.333 73 residues pruned to eliminate duplicates Z: 39 38.598 2.173 0.665 0.671 0.921 0.816 CA 1.605 Z: 21 32.454 2.200 0.564 0.888 1.000 0.700 CA 1.519 21 residues pruned to eliminate duplicates Z: 45 41.691 2.184 0.558 0.635 0.955 0.773 CA 1.706 39 residues pruned to eliminate duplicates Z: 20 31.677 2.180 0.622 0.901 1.000 0.789 CA 1.467 20 residues pruned to eliminate duplicates Z: 33 42.705 2.191 0.752 0.708 0.938 0.688 CA 1.736 31 residues pruned to eliminate duplicates Z: 20 32.613 2.194 0.689 0.925 0.947 0.842 CA 1.496 20 residues pruned to eliminate duplicates Z: 39 37.838 2.217 0.567 0.660 0.921 0.737 CA 1.654 39 residues pruned to eliminate duplicates Z: 31 39.661 2.221 0.656 0.704 0.967 0.767 CA 1.692 31 residues pruned to eliminate duplicates Z: 45 47.342 2.188 0.713 0.667 0.955 0.636 CB 1.711 46 residues pruned to eliminate duplicates Z: 20 34.614 2.189 0.837 0.929 1.000 0.895 CA 1.382 20 residues pruned to eliminate duplicates Z: 32 42.029 2.175 0.851 0.690 0.935 0.742 CB 1.684 32 residues pruned to eliminate duplicates Z: 35 41.716 2.164 0.771 0.659 0.971 0.706 CB 1.660 35 residues pruned to eliminate duplicates Z: 47 44.014 2.135 0.732 0.613 0.913 0.543 CB 1.727 47 residues pruned to eliminate duplicates Z: 39 42.872 2.256 0.664 0.644 0.947 0.579 CA 1.709 39 residues pruned to eliminate duplicates Z: 32 41.996 2.201 0.696 0.719 1.000 0.613 CB 1.658 32 residues pruned to eliminate duplicates Z: 39 41.873 2.234 0.667 0.667 0.947 0.605 CB 1.650 39 residues pruned to eliminate duplicates Z: 46 43.869 2.167 0.676 0.643 0.956 0.667 CA 1.648 45 residues pruned to eliminate duplicates Z: 22 34.704 2.118 0.917 0.883 0.952 0.667 CA 1.416 22 residues pruned to eliminate duplicates Z: 45 39.647 2.158 0.640 0.607 0.909 0.659 CB 1.680 45 residues pruned to eliminate duplicates Z: 41 41.434 2.220 0.687 0.633 0.900 0.550 CB 1.716 41 residues pruned to eliminate duplicates Z: 46 43.170 2.166 0.712 0.619 0.911 0.644 CB 1.702 46 residues pruned to eliminate duplicates Z: 38 41.349 2.234 0.646 0.672 0.919 0.730 CB 1.717 38 residues pruned to eliminate duplicates Z: 38 47.212 2.242 0.779 0.683 0.946 0.622 CA 1.738 40 residues pruned to eliminate duplicates Z: 7 5.564 1.965 -0.005 0.372 1.000 0.500 CA 1.332 7 residues pruned to eliminate duplicates Z: 42 39.235 2.161 0.622 0.644 0.902 0.561 CB 1.693 42 residues pruned to eliminate duplicates Z: 43 32.595 2.009 0.512 0.604 0.929 0.643 CB 1.615 53 residues pruned to eliminate duplicates Z: 7 5.596 2.121 0.237 0.327 0.833 0.333 CB 1.263 Z: 6 9.506 2.124 0.552 0.438 1.000 0.600 CA 1.374 7 residues pruned to eliminate duplicates Z: 6 8.614 1.773 0.685 0.406 1.000 0.400 CA 1.424 6 residues pruned to eliminate duplicates Z: 38 34.924 2.107 0.479 0.651 0.973 0.703 CB 1.646 38 residues pruned to eliminate duplicates Z: 37 37.704 2.139 0.578 0.687 0.972 0.806 CB 1.614 37 residues pruned to eliminate duplicates Z: 34 36.058 2.141 0.507 0.676 1.000 0.758 CB 1.655 34 residues pruned to eliminate duplicates Z: 36 38.502 2.138 0.648 0.685 0.971 0.800 CB 1.605 36 residues pruned to eliminate duplicates Z: 35 39.038 2.147 0.608 0.677 0.971 0.706 CB 1.698 35 residues pruned to eliminate duplicates Z: 35 42.357 2.174 0.737 0.689 1.000 0.794 CB 1.619 35 residues pruned to eliminate duplicates Z: 35 40.898 2.152 0.747 0.684 0.971 0.735 CB 1.624 35 residues pruned to eliminate duplicates Z: 35 36.493 2.169 0.513 0.679 1.000 0.824 CB 1.617 35 residues pruned to eliminate duplicates Z: 35 40.780 2.160 0.690 0.692 0.971 0.735 CB 1.656 35 residues pruned to eliminate duplicates Z: 34 41.291 2.187 0.681 0.705 0.970 0.818 CB 1.673 34 residues pruned to eliminate duplicates Z: 36 34.868 2.121 0.618 0.677 0.943 0.714 CB 1.548 36 residues pruned to eliminate duplicates Z: 27 28.775 2.149 0.430 0.625 0.962 0.731 CB 1.698 27 residues pruned to eliminate duplicates Z: 36 37.077 2.160 0.553 0.688 1.000 0.629 CB 1.573 36 residues pruned to eliminate duplicates Z: 35 36.650 2.161 0.482 0.671 1.000 0.735 CB 1.677 35 residues pruned to eliminate duplicates Z: 36 32.503 2.096 0.500 0.638 0.943 0.657 CB 1.629 36 residues pruned to eliminate duplicates Z: 36 38.066 2.151 0.597 0.696 0.971 0.771 CB 1.612 36 residues pruned to eliminate duplicates Z: 33 30.040 2.173 0.299 0.655 1.000 0.781 CB 1.629 33 residues pruned to eliminate duplicates Z: 36 38.739 2.122 0.582 0.686 1.000 0.829 CB 1.644 36 residues pruned to eliminate duplicates Z: 35 34.920 2.155 0.507 0.664 0.971 0.794 CB 1.631 35 residues pruned to eliminate duplicates Z: 36 39.122 2.116 0.795 0.676 0.943 0.629 CB 1.571 36 residues pruned to eliminate duplicates Z: 35 35.252 2.125 0.509 0.682 1.000 0.794 CB 1.595 35 residues pruned to eliminate duplicates Z: 36 35.449 2.150 0.603 0.666 0.943 0.743 CB 1.581 36 residues pruned to eliminate duplicates Z: 35 33.792 2.114 0.421 0.679 1.000 0.765 CB 1.635 35 residues pruned to eliminate duplicates Z: 36 38.272 2.095 0.682 0.661 0.971 0.743 CB 1.627 36 residues pruned to eliminate duplicates Z: 29 32.146 2.161 0.363 0.770 1.000 0.821 CB 1.623 29 residues pruned to eliminate duplicates Z: 74 43.888 2.144 0.518 0.565 0.932 0.712 CB 1.592 74 residues pruned to eliminate duplicates Z: 36 35.697 2.172 0.384 0.714 1.000 0.771 CB 1.653 36 residues pruned to eliminate duplicates Z: 73 41.343 2.187 0.477 0.567 0.903 0.722 CB 1.567 73 residues pruned to eliminate duplicates Z: 48 35.483 2.126 0.451 0.618 0.936 0.681 CB 1.603 48 residues pruned to eliminate duplicates Z: 61 40.665 2.159 0.555 0.598 0.900 0.650 CB 1.582 61 residues pruned to eliminate duplicates Z: 6 3.238 1.538 0.360 0.335 1.000 0.400 CA 0.829 6 residues pruned to eliminate duplicates Z: 53 36.706 2.074 0.590 0.579 0.923 0.692 CB 1.550 53 residues pruned to eliminate duplicates Z: 48 34.436 2.106 0.479 0.574 0.936 0.638 CB 1.603 48 residues pruned to eliminate duplicates Z: 40 25.779 2.181 0.391 0.499 0.846 0.667 CB 1.609 40 residues pruned to eliminate duplicates Z: 39 26.426 2.182 0.456 0.485 0.868 0.579 CB 1.577 39 residues pruned to eliminate duplicates Z: 73 45.071 2.170 0.596 0.538 0.931 0.625 CB 1.588 73 residues pruned to eliminate duplicates Z: 9 23.253 2.401 0.635 0.774 0.875 0.500 CA 1.879 9 residues pruned to eliminate duplicates Z: 41 37.570 2.185 0.774 0.650 0.900 0.475 CB 1.480 41 residues pruned to eliminate duplicates Z: 36 35.425 2.162 0.798 0.617 0.886 0.429 CB 1.557 36 residues pruned to eliminate duplicates Z: 34 37.488 2.241 0.768 0.660 0.909 0.515 CA 1.562 34 residues pruned to eliminate duplicates Z: 34 18.309 2.130 0.415 0.390 0.818 0.636 CB 1.452 34 residues pruned to eliminate duplicates Z: 34 37.962 2.233 0.731 0.677 0.939 0.667 CA 1.547 34 residues pruned to eliminate duplicates Z: 23 36.916 2.169 1.028 0.790 0.909 0.591 CA 1.525 25 residues pruned to eliminate duplicates Z: 20 37.360 2.211 1.102 0.827 0.947 0.526 CA 1.467 Z: 23 36.068 2.122 1.019 0.796 1.000 0.591 CA 1.386 43 residues pruned to eliminate duplicates Z: 36 36.429 2.178 0.790 0.650 0.943 0.857 CA 1.457 36 residues pruned to eliminate duplicates Z: 34 38.936 2.227 0.737 0.680 0.939 0.788 CA 1.581 34 residues pruned to eliminate duplicates Z: 47 44.349 2.170 0.788 0.673 0.913 0.739 CB 1.573 58 residues pruned to eliminate duplicates Z: 34 36.025 2.217 0.766 0.651 0.939 0.606 CA 1.481 34 residues pruned to eliminate duplicates Z: 13 13.691 2.215 0.295 0.463 0.917 0.667 CA 1.560 13 residues pruned to eliminate duplicates Z: 35 21.477 2.029 0.544 0.427 0.824 0.588 CB 1.539 35 residues pruned to eliminate duplicates Z: 35 36.847 2.186 0.732 0.663 0.941 0.676 CA 1.525 35 residues pruned to eliminate duplicates Z: 49 35.971 2.110 0.687 0.631 0.917 0.562 CB 1.407 49 residues pruned to eliminate duplicates Z: 41 40.875 2.206 0.703 0.662 0.975 0.650 CB 1.518 41 residues pruned to eliminate duplicates Z: 48 33.708 2.126 0.637 0.617 0.872 0.574 CB 1.450 48 residues pruned to eliminate duplicates Z: 34 37.085 2.234 0.771 0.677 0.939 0.697 CA 1.475 34 residues pruned to eliminate duplicates Z: 33 22.397 2.139 0.609 0.459 0.781 0.594 CB 1.535 23 residues pruned to eliminate duplicates Z: 6 3.019 1.473 0.622 0.330 0.800 0.400 CA 0.850 6 residues pruned to eliminate duplicates 151 residues left after pruning, divided into chains as follows: A: 36 B: 43 C: 72 CC for partial structure against native data = 33.60 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.297, Contrast = 0.506, Connect. = 0.765 for dens.mod. cycle 1 = 0.296, Contrast = 0.570, Connect. = 0.787 for dens.mod. cycle 2 = 0.296, Contrast = 0.687, Connect. = 0.821 for dens.mod. cycle 3 = 0.297, Contrast = 0.699, Connect. = 0.825 for dens.mod. cycle 4 = 0.297, Contrast = 0.710, Connect. = 0.827 for dens.mod. cycle 5 = 0.297, Contrast = 0.715, Connect. = 0.829 for dens.mod. cycle 6 = 0.297, Contrast = 0.719, Connect. = 0.830 for dens.mod. cycle 7 = 0.297, Contrast = 0.722, Connect. = 0.831 for dens.mod. cycle 8 = 0.297, Contrast = 0.724, Connect. = 0.831 for dens.mod. cycle 9 = 0.297, Contrast = 0.725, Connect. = 0.832 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1052 peaks > 0.5 sigma used to seed fragment search Space for about 292 unique residues taking solvent into account 208 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 37.001 2.238 1.108 0.881 0.882 0.412 CA 1.561 B: 18 40.658 2.224 1.120 0.889 0.941 0.412 CA 1.600 18 residues pruned to eliminate duplicates C: 20 32.367 2.174 0.703 0.908 1.000 0.895 CA 1.425 D: 18 42.403 2.216 1.098 0.874 1.000 0.588 CB 1.611 18 residues pruned to eliminate duplicates E: 11 17.649 1.923 0.928 0.629 0.900 0.800 N 1.481 F: 20 31.909 2.199 0.740 0.872 0.947 0.684 CA 1.472 20 residues pruned to eliminate duplicates G: 16 33.566 2.168 0.706 0.945 1.000 0.867 CA 1.621 H: 56 34.401 2.096 0.608 0.535 0.909 0.600 CB 1.463 31 residues pruned to eliminate duplicates I: 16 31.926 2.184 0.773 0.915 0.933 0.533 CB 1.612 16 residues pruned to eliminate duplicates J: 40 39.396 2.237 0.634 0.626 0.897 0.667 CB 1.708 38 residues pruned to eliminate duplicates K: 45 36.768 2.175 0.545 0.630 0.909 0.659 CB 1.605 45 residues pruned to eliminate duplicates L: 13 18.512 1.969 0.197 0.938 1.000 0.667 CA 1.578 M: 15 31.612 2.187 0.712 0.923 1.000 0.714 CB 1.585 15 residues pruned to eliminate duplicates N: 43 45.217 2.203 0.695 0.692 0.952 0.786 CA 1.647 56 residues pruned to eliminate duplicates O: 19 41.201 2.225 0.917 0.929 1.000 0.556 CA 1.593 19 residues pruned to eliminate duplicates P: 12 22.740 1.895 0.849 0.911 1.000 0.727 CA 1.387 Q: 19 33.974 2.096 0.952 0.889 0.944 0.778 CA 1.492 18 residues pruned to eliminate duplicates R: 16 25.905 2.086 0.474 0.928 1.000 0.800 CA 1.523 16 residues pruned to eliminate duplicates S: 20 28.470 2.152 0.523 0.893 1.000 0.842 CA 1.431 20 residues pruned to eliminate duplicates T: 34 39.987 2.211 0.843 0.682 0.939 0.636 CA 1.539 19 residues pruned to eliminate duplicates U: 12 19.724 1.928 0.605 0.910 1.000 0.636 CA 1.363 12 residues pruned to eliminate duplicates V: 18 27.618 2.067 0.696 0.915 0.941 0.824 CB 1.436 18 residues pruned to eliminate duplicates W: 21 32.682 2.078 1.010 0.859 0.950 0.250 CA 1.356 21 residues pruned to eliminate duplicates X: 37 32.508 2.189 0.495 0.600 0.861 0.694 CB 1.748 37 residues pruned to eliminate duplicates Y: 21 28.553 2.053 0.694 0.887 0.950 0.800 CA 1.393 21 residues pruned to eliminate duplicates Z: 45 43.820 2.242 0.636 0.599 0.909 0.591 CB 1.803 42 residues pruned to eliminate duplicates Z: 11 9.760 1.892 -0.132 0.865 1.000 0.800 CB 1.377 Z: 12 16.174 1.886 0.513 0.864 1.000 0.818 CA 1.253 12 residues pruned to eliminate duplicates Z: 20 30.900 2.213 0.557 0.889 1.000 0.737 CA 1.481 20 residues pruned to eliminate duplicates Z: 20 27.194 2.179 0.577 0.898 0.947 0.842 CA 1.371 20 residues pruned to eliminate duplicates Z: 34 30.749 2.060 0.690 0.603 0.939 0.667 CB 1.484 49 residues pruned to eliminate duplicates Z: 20 34.169 2.068 1.180 0.829 0.895 0.579 CA 1.462 20 residues pruned to eliminate duplicates Z: 21 29.178 2.110 0.569 0.861 0.950 0.900 CA 1.524 21 residues pruned to eliminate duplicates Z: 16 24.134 2.058 0.688 0.866 0.933 0.600 CB 1.407 Z: 14 18.721 2.041 0.257 0.862 0.923 0.615 CA 1.610 14 residues pruned to eliminate duplicates Z: 7 17.127 2.105 0.667 0.716 1.000 0.833 CB 1.639 11 residues pruned to eliminate duplicates Z: 25 38.268 2.175 0.914 0.771 0.958 0.708 CB 1.540 25 residues pruned to eliminate duplicates Z: 40 39.596 2.213 0.481 0.654 0.949 0.692 CB 1.767 41 residues pruned to eliminate duplicates Z: 13 16.520 2.053 0.074 0.935 1.000 0.750 CA 1.508 12 residues pruned to eliminate duplicates Z: 40 41.757 2.230 0.646 0.644 0.923 0.590 CA 1.725 40 residues pruned to eliminate duplicates Z: 39 35.493 2.146 0.679 0.647 0.868 0.632 CB 1.605 39 residues pruned to eliminate duplicates Z: 46 38.704 2.160 0.640 0.631 0.911 0.689 CB 1.581 28 residues pruned to eliminate duplicates Z: 20 38.740 2.186 0.903 0.896 1.000 0.579 CA 1.531 20 residues pruned to eliminate duplicates Z: 20 38.685 2.170 0.994 0.925 0.947 0.526 CA 1.520 20 residues pruned to eliminate duplicates Z: 36 28.939 2.066 0.403 0.690 0.971 0.743 CB 1.460 25 residues pruned to eliminate duplicates Z: 16 20.168 2.092 0.178 0.909 1.000 0.867 CA 1.500 16 residues pruned to eliminate duplicates Z: 20 34.862 2.193 0.868 0.880 0.947 0.789 CA 1.494 20 residues pruned to eliminate duplicates Z: 20 23.211 2.143 0.284 0.875 1.000 0.842 CA 1.407 20 residues pruned to eliminate duplicates Z: 14 15.542 2.037 0.093 0.851 0.923 0.615 CA 1.552 14 residues pruned to eliminate duplicates Z: 41 24.892 1.979 0.407 0.634 0.925 0.650 CB 1.348 41 residues pruned to eliminate duplicates Z: 20 30.107 2.132 0.649 0.914 1.000 0.789 CA 1.390 20 residues pruned to eliminate duplicates Z: 49 30.211 2.097 0.330 0.593 0.938 0.708 CB 1.525 49 residues pruned to eliminate duplicates Z: 19 36.423 2.109 1.127 0.843 0.944 0.556 CA 1.508 19 residues pruned to eliminate duplicates Z: 8 4.098 1.757 0.179 0.382 0.714 0.429 CB 1.187 Z: 9 15.594 1.936 0.528 0.675 1.000 0.875 CA 1.587 9 residues pruned to eliminate duplicates Z: 11 11.406 1.554 0.776 0.622 0.900 0.800 CB 1.294 Z: 44 26.343 1.965 0.416 0.614 0.930 0.744 CB 1.394 44 residues pruned to eliminate duplicates Z: 20 35.139 2.225 0.746 0.907 1.000 0.737 CA 1.474 20 residues pruned to eliminate duplicates Z: 15 19.665 1.965 0.415 0.834 1.000 0.714 CB 1.417 15 residues pruned to eliminate duplicates Z: 20 17.914 1.887 0.816 0.503 0.842 0.684 CB 1.420 18 residues pruned to eliminate duplicates Z: 31 45.875 2.228 0.908 0.683 0.967 0.633 CB 1.723 31 residues pruned to eliminate duplicates Z: 14 10.617 1.738 0.217 0.766 0.923 0.538 CB 1.192 14 residues pruned to eliminate duplicates Z: 24 24.053 2.086 0.572 0.558 0.957 0.522 CB 1.511 24 residues pruned to eliminate duplicates Z: 36 37.827 2.157 0.810 0.653 0.914 0.657 CB 1.554 36 residues pruned to eliminate duplicates Z: 11 10.753 1.882 -0.032 0.876 1.000 0.900 CA 1.356 11 residues pruned to eliminate duplicates Z: 16 32.455 2.148 0.675 0.931 1.000 0.800 CB 1.628 16 residues pruned to eliminate duplicates Z: 39 31.784 2.100 0.624 0.586 0.895 0.658 CB 1.556 39 residues pruned to eliminate duplicates Z: 19 37.142 2.205 0.970 0.927 0.889 0.500 CA 1.589 19 residues pruned to eliminate duplicates Z: 17 12.357 2.079 0.372 0.434 0.812 0.688 CB 1.427 17 residues pruned to eliminate duplicates Z: 71 41.006 2.189 0.485 0.562 0.914 0.629 CB 1.553 79 residues pruned to eliminate duplicates Z: 11 12.306 1.807 0.204 0.767 1.000 0.800 CA 1.412 11 residues pruned to eliminate duplicates Z: 10 11.015 1.969 0.125 0.751 0.889 0.778 O 1.491 Z: 7 5.552 1.712 0.102 0.652 0.833 0.833 CA 1.252 Z: 35 33.405 2.113 0.738 0.643 0.941 0.588 CB 1.449 35 residues pruned to eliminate duplicates Z: 46 36.442 2.164 0.629 0.592 0.933 0.622 CB 1.512 46 residues pruned to eliminate duplicates Z: 12 15.810 1.909 0.395 0.879 1.000 0.818 CA 1.298 12 residues pruned to eliminate duplicates Z: 14 20.894 2.072 0.224 0.926 1.000 0.769 CB 1.602 17 residues pruned to eliminate duplicates Z: 10 13.167 1.975 0.230 0.893 1.000 0.778 CB 1.297 10 residues pruned to eliminate duplicates Z: 18 34.059 2.243 0.760 0.892 1.000 0.882 CA 1.503 18 residues pruned to eliminate duplicates Z: 15 21.863 2.046 0.335 0.854 1.000 0.786 CA 1.581 15 residues pruned to eliminate duplicates Z: 15 24.581 2.010 0.653 0.868 0.929 0.286 CB 1.557 15 residues pruned to eliminate duplicates Z: 20 31.736 2.197 0.693 0.903 0.947 0.842 CA 1.472 20 residues pruned to eliminate duplicates Z: 12 16.050 1.881 0.446 0.919 0.909 0.818 CA 1.379 12 residues pruned to eliminate duplicates Z: 21 28.048 2.093 0.755 0.864 0.900 0.650 CA 1.391 21 residues pruned to eliminate duplicates Z: 33 44.278 2.255 0.786 0.697 0.938 0.625 CA 1.732 33 residues pruned to eliminate duplicates Z: 48 31.800 2.151 0.326 0.592 0.936 0.681 CB 1.591 48 residues pruned to eliminate duplicates Z: 17 38.640 2.215 0.922 0.943 1.000 0.312 CB 1.572 17 residues pruned to eliminate duplicates Z: 12 12.331 1.871 0.229 0.914 1.000 0.909 CA 1.144 12 residues pruned to eliminate duplicates Z: 16 22.364 2.156 0.154 0.912 1.000 0.867 CB 1.644 16 residues pruned to eliminate duplicates Z: 19 36.181 2.216 0.832 0.882 1.000 0.667 CA 1.519 19 residues pruned to eliminate duplicates Z: 18 30.296 2.242 0.675 0.856 1.000 0.765 CA 1.443 18 residues pruned to eliminate duplicates Z: 14 17.108 1.992 0.161 0.916 0.923 0.923 CA 1.570 14 residues pruned to eliminate duplicates Z: 12 14.625 1.868 0.369 0.839 1.000 0.818 CA 1.288 12 residues pruned to eliminate duplicates Z: 18 39.902 2.137 1.022 0.938 1.000 0.412 CB 1.557 18 residues pruned to eliminate duplicates Z: 10 7.228 1.548 0.446 0.488 1.000 0.444 CB 1.090 Z: 39 42.231 2.251 0.666 0.670 0.921 0.763 CA 1.694 40 residues pruned to eliminate duplicates Z: 41 41.517 2.180 0.607 0.667 0.950 0.750 CA 1.690 39 residues pruned to eliminate duplicates Z: 10 10.345 1.962 0.453 0.682 0.778 0.667 CB 1.316 10 residues pruned to eliminate duplicates Z: 10 15.488 1.678 0.792 0.710 1.000 0.778 CB 1.419 11 residues pruned to eliminate duplicates Z: 45 42.394 2.203 0.610 0.639 0.932 0.682 CB 1.699 45 residues pruned to eliminate duplicates Z: 37 25.838 2.132 0.516 0.505 0.889 0.528 CB 1.492 37 residues pruned to eliminate duplicates Z: 14 21.555 2.034 0.501 0.834 1.000 0.692 CB 1.468 14 residues pruned to eliminate duplicates Z: 36 35.353 2.118 0.769 0.667 0.914 0.600 CA 1.495 36 residues pruned to eliminate duplicates Z: 15 32.134 2.040 0.882 0.949 1.000 0.857 CA 1.543 15 residues pruned to eliminate duplicates Z: 35 29.279 2.099 0.469 0.697 0.941 0.735 CB 1.446 35 residues pruned to eliminate duplicates Z: 21 32.986 2.079 0.728 0.936 1.000 0.500 CA 1.431 21 residues pruned to eliminate duplicates Z: 38 28.332 2.002 0.447 0.681 0.973 0.757 CB 1.399 38 residues pruned to eliminate duplicates Z: 61 42.575 2.082 0.595 0.669 0.933 0.633 CB 1.517 71 residues pruned to eliminate duplicates Z: 8 10.747 1.859 0.491 0.485 1.000 0.571 CB 1.488 Z: 12 14.732 1.903 0.316 0.920 1.000 0.909 CA 1.250 12 residues pruned to eliminate duplicates Z: 50 27.134 2.076 0.322 0.543 0.918 0.673 CB 1.475 50 residues pruned to eliminate duplicates Z: 10 5.801 1.623 0.823 0.337 0.889 0.444 CB 0.878 Z: 12 9.411 1.601 0.781 0.455 0.818 0.636 N 1.274 12 residues pruned to eliminate duplicates Z: 11 14.974 2.036 0.327 0.612 1.000 0.900 CB 1.576 11 residues pruned to eliminate duplicates Z: 13 16.847 1.831 0.615 0.879 0.917 0.750 CB 1.301 13 residues pruned to eliminate duplicates Z: 36 44.261 2.174 0.701 0.741 1.000 0.800 CB 1.630 35 residues pruned to eliminate duplicates Z: 37 39.816 2.137 0.635 0.703 0.972 0.806 CB 1.624 37 residues pruned to eliminate duplicates Z: 20 36.067 2.195 0.824 0.908 1.000 0.789 CA 1.468 20 residues pruned to eliminate duplicates Z: 13 24.333 2.121 0.474 0.924 1.000 0.667 CB 1.578 13 residues pruned to eliminate duplicates Z: 26 20.680 1.892 0.608 0.570 0.960 0.480 CB 1.324 26 residues pruned to eliminate duplicates Z: 18 27.667 2.050 0.620 0.893 0.941 0.706 CB 1.541 18 residues pruned to eliminate duplicates Z: 35 39.284 2.150 0.842 0.657 0.971 0.618 CA 1.515 35 residues pruned to eliminate duplicates Z: 10 6.415 1.746 0.150 0.453 0.889 0.556 CB 1.258 Z: 8 8.887 1.914 0.271 0.596 0.857 0.571 CB 1.470 7 residues pruned to eliminate duplicates Z: 16 30.714 2.177 0.666 0.918 1.000 0.600 CA 1.542 16 residues pruned to eliminate duplicates Z: 34 37.205 2.134 0.743 0.697 0.939 0.697 CB 1.549 34 residues pruned to eliminate duplicates Z: 7 10.693 2.014 0.878 0.833 1.000 0.833 CB 0.865 Z: 11 6.403 1.806 0.061 0.584 0.900 0.800 CB 1.083 7 residues pruned to eliminate duplicates Z: 8 4.727 1.766 0.656 0.541 1.000 0.429 CB 0.587 Z: 10 4.586 1.692 0.196 0.370 0.667 0.333 N 1.303 7 residues pruned to eliminate duplicates Z: 12 15.242 1.885 0.424 0.855 1.000 0.727 CA 1.264 12 residues pruned to eliminate duplicates Z: 25 29.883 2.071 0.803 0.733 0.917 0.750 CA 1.445 25 residues pruned to eliminate duplicates Z: 13 9.356 2.040 0.418 0.443 0.750 0.750 CB 1.321 13 residues pruned to eliminate duplicates Z: 12 28.028 2.103 0.696 0.933 1.000 0.545 CA 1.653 12 residues pruned to eliminate duplicates Z: 16 28.393 2.144 0.689 0.852 0.933 0.667 CB 1.604 16 residues pruned to eliminate duplicates Z: 17 14.839 2.199 0.319 0.393 0.875 0.688 CB 1.638 17 residues pruned to eliminate duplicates Z: 7 7.901 1.760 0.856 0.633 0.833 0.833 CA 1.045 4 residues pruned to eliminate duplicates Z: 14 8.581 2.015 0.184 0.419 0.769 0.615 CB 1.411 14 residues pruned to eliminate duplicates Z: 19 37.045 2.077 1.057 0.937 0.944 0.333 CB 1.506 19 residues pruned to eliminate duplicates Z: 32 39.820 2.227 0.623 0.706 0.935 0.806 CB 1.754 32 residues pruned to eliminate duplicates Z: 39 36.059 2.175 0.621 0.603 0.895 0.684 CB 1.680 39 residues pruned to eliminate duplicates Z: 19 11.340 2.010 0.128 0.502 0.778 0.556 CB 1.512 19 residues pruned to eliminate duplicates Z: 33 20.470 2.096 0.493 0.444 0.812 0.625 CA 1.508 33 residues pruned to eliminate duplicates Z: 10 14.623 1.640 0.890 0.735 0.889 0.889 CA 1.433 10 residues pruned to eliminate duplicates Z: 31 40.223 2.188 0.720 0.661 0.967 0.600 CB 1.739 31 residues pruned to eliminate duplicates Z: 74 44.282 2.148 0.552 0.576 0.904 0.644 CB 1.599 74 residues pruned to eliminate duplicates Z: 12 14.284 1.885 0.524 0.831 0.909 0.818 CA 1.239 12 residues pruned to eliminate duplicates Z: 6 2.288 1.838 -0.324 0.575 0.800 0.400 C 0.958 Z: 47 32.961 2.056 0.617 0.597 0.891 0.478 CB 1.496 47 residues pruned to eliminate duplicates Z: 8 9.337 1.840 0.344 0.568 1.000 0.571 CB 1.336 8 residues pruned to eliminate duplicates Z: 13 25.322 2.080 0.569 0.938 1.000 0.583 CB 1.558 13 residues pruned to eliminate duplicates Z: 75 38.622 2.101 0.518 0.545 0.905 0.635 CB 1.488 75 residues pruned to eliminate duplicates Z: 19 27.468 2.078 0.508 0.926 1.000 0.778 CA 1.449 19 residues pruned to eliminate duplicates Z: 47 38.631 2.156 0.544 0.635 0.957 0.783 CB 1.576 47 residues pruned to eliminate duplicates Z: 7 7.732 1.859 0.247 0.799 0.833 0.667 CB 1.258 7 residues pruned to eliminate duplicates Z: 10 4.924 1.697 0.191 0.437 0.778 0.444 CB 1.114 10 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 37 27.751 2.057 0.373 0.695 0.917 0.806 CB 1.495 35 residues pruned to eliminate duplicates Z: 6 3.671 1.651 0.738 0.350 0.800 0.200 CB 0.841 Z: 13 17.695 1.845 0.501 0.698 1.000 0.583 CB 1.540 13 residues pruned to eliminate duplicates Z: 36 28.888 2.087 0.394 0.693 0.971 0.657 CB 1.448 42 residues pruned to eliminate duplicates Z: 38 29.131 2.027 0.449 0.658 0.973 0.649 CB 1.448 38 residues pruned to eliminate duplicates Z: 46 28.031 1.993 0.407 0.602 0.956 0.711 CB 1.416 44 residues pruned to eliminate duplicates Z: 12 9.707 1.768 -0.083 0.818 1.000 0.636 CA 1.370 12 residues pruned to eliminate duplicates Z: 46 27.239 1.991 0.344 0.599 0.978 0.778 CB 1.412 46 residues pruned to eliminate duplicates Z: 35 32.043 2.091 0.462 0.717 0.971 0.735 CB 1.521 35 residues pruned to eliminate duplicates Z: 37 28.572 2.049 0.440 0.672 1.000 0.722 CB 1.377 37 residues pruned to eliminate duplicates Z: 39 28.304 2.019 0.389 0.667 0.974 0.658 CB 1.441 39 residues pruned to eliminate duplicates Z: 36 30.674 2.089 0.515 0.698 0.943 0.714 CB 1.449 36 residues pruned to eliminate duplicates Z: 37 30.828 2.061 0.512 0.680 0.972 0.694 CB 1.437 37 residues pruned to eliminate duplicates Z: 47 29.469 1.984 0.457 0.600 0.957 0.630 CB 1.428 47 residues pruned to eliminate duplicates Z: 37 30.005 2.047 0.543 0.671 0.944 0.722 CB 1.432 37 residues pruned to eliminate duplicates Z: 38 27.459 2.000 0.567 0.621 0.946 0.595 CB 1.358 38 residues pruned to eliminate duplicates Z: 46 28.525 1.986 0.448 0.591 0.978 0.667 CB 1.387 46 residues pruned to eliminate duplicates Z: 41 30.168 1.966 0.502 0.655 0.975 0.700 CB 1.434 41 residues pruned to eliminate duplicates Z: 46 29.459 2.000 0.449 0.647 0.911 0.600 CB 1.450 46 residues pruned to eliminate duplicates Z: 19 17.702 1.974 0.313 0.659 1.000 0.778 CB 1.390 19 residues pruned to eliminate duplicates Z: 36 28.675 2.071 0.505 0.665 0.943 0.600 CB 1.416 36 residues pruned to eliminate duplicates Z: 45 30.072 2.000 0.482 0.621 0.977 0.545 CB 1.396 46 residues pruned to eliminate duplicates Z: 13 20.092 1.940 0.634 0.922 0.917 0.500 CA 1.404 13 residues pruned to eliminate duplicates Z: 37 32.232 2.055 0.645 0.676 0.944 0.611 CB 1.430 37 residues pruned to eliminate duplicates Z: 25 28.739 2.041 0.506 0.776 1.000 0.625 CB 1.495 25 residues pruned to eliminate duplicates Z: 53 30.546 1.967 0.496 0.586 0.942 0.635 CB 1.406 59 residues pruned to eliminate duplicates Z: 16 22.379 2.049 0.487 0.782 1.000 0.667 CB 1.480 16 residues pruned to eliminate duplicates Z: 35 33.974 2.097 0.597 0.712 1.000 0.647 CB 1.436 35 residues pruned to eliminate duplicates Z: 45 39.639 2.199 0.534 0.644 0.909 0.568 CB 1.702 45 residues pruned to eliminate duplicates Z: 44 40.999 2.215 0.717 0.606 0.860 0.581 CB 1.728 44 residues pruned to eliminate duplicates Z: 42 30.335 2.188 0.449 0.507 0.902 0.537 CB 1.644 42 residues pruned to eliminate duplicates Z: 44 44.209 2.224 0.590 0.635 0.953 0.791 CA 1.762 44 residues pruned to eliminate duplicates Z: 44 38.229 2.144 0.652 0.613 0.884 0.651 CB 1.674 44 residues pruned to eliminate duplicates Z: 49 35.939 2.158 0.555 0.568 0.896 0.646 CB 1.615 49 residues pruned to eliminate duplicates Z: 20 11.268 1.978 0.262 0.395 0.789 0.526 CB 1.465 20 residues pruned to eliminate duplicates Z: 43 41.998 2.238 0.592 0.644 0.905 0.714 CB 1.756 43 residues pruned to eliminate duplicates Z: 38 42.584 2.243 0.639 0.653 0.946 0.784 CA 1.746 38 residues pruned to eliminate duplicates Z: 43 41.960 2.254 0.546 0.639 0.929 0.643 CB 1.758 43 residues pruned to eliminate duplicates Z: 39 40.619 2.262 0.556 0.654 0.947 0.711 CA 1.712 39 residues pruned to eliminate duplicates Z: 31 29.784 2.143 0.663 0.564 0.900 0.567 CB 1.593 31 residues pruned to eliminate duplicates Z: 44 39.080 2.208 0.521 0.625 0.907 0.744 CB 1.738 44 residues pruned to eliminate duplicates Z: 45 40.182 2.193 0.564 0.640 0.932 0.705 CB 1.663 45 residues pruned to eliminate duplicates Z: 38 41.084 2.249 0.668 0.681 0.892 0.757 CB 1.709 38 residues pruned to eliminate duplicates Z: 39 43.635 2.233 0.658 0.689 0.921 0.711 CB 1.746 39 residues pruned to eliminate duplicates Z: 25 39.449 2.252 0.623 0.761 0.958 0.833 CB 1.822 25 residues pruned to eliminate duplicates Z: 39 31.148 2.054 0.607 0.563 0.868 0.553 CA 1.657 28 residues pruned to eliminate duplicates Z: 20 36.157 2.198 0.876 0.911 1.000 0.737 CA 1.426 6 residues pruned to eliminate duplicates Z: 12 24.110 2.081 0.771 0.921 1.000 0.364 CA 1.387 12 residues pruned to eliminate duplicates Z: 38 39.510 2.226 0.620 0.646 0.892 0.676 CB 1.763 38 residues pruned to eliminate duplicates Z: 41 40.105 2.199 0.699 0.633 0.875 0.500 CB 1.712 31 residues pruned to eliminate duplicates Z: 20 34.579 2.178 0.982 0.881 0.947 0.526 CA 1.404 20 residues pruned to eliminate duplicates Z: 43 42.910 2.229 0.668 0.636 0.905 0.595 CB 1.732 43 residues pruned to eliminate duplicates Z: 32 43.121 2.236 0.794 0.683 0.968 0.645 CA 1.687 32 residues pruned to eliminate duplicates Z: 44 41.343 2.189 0.730 0.602 0.907 0.628 CB 1.666 44 residues pruned to eliminate duplicates Z: 39 45.779 2.239 0.664 0.693 0.947 0.632 CB 1.764 38 residues pruned to eliminate duplicates Z: 20 38.440 2.206 1.008 0.863 0.947 0.632 CA 1.543 20 residues pruned to eliminate duplicates Z: 38 43.286 2.245 0.686 0.667 0.919 0.757 CB 1.754 38 residues pruned to eliminate duplicates Z: 44 41.370 2.188 0.641 0.632 0.930 0.674 CB 1.668 44 residues pruned to eliminate duplicates Z: 33 37.515 2.195 0.712 0.696 0.906 0.688 CA 1.628 33 residues pruned to eliminate duplicates Z: 41 42.538 2.211 0.649 0.682 0.900 0.675 CB 1.735 41 residues pruned to eliminate duplicates Z: 31 46.307 2.274 0.855 0.690 0.967 0.800 CA 1.743 31 residues pruned to eliminate duplicates Z: 40 42.865 2.207 0.634 0.676 0.923 0.718 CB 1.753 40 residues pruned to eliminate duplicates Z: 45 40.605 2.178 0.678 0.636 0.909 0.591 CB 1.621 45 residues pruned to eliminate duplicates Z: 47 44.124 2.211 0.695 0.581 0.935 0.652 CB 1.719 47 residues pruned to eliminate duplicates Z: 37 43.143 2.260 0.673 0.661 0.944 0.722 CA 1.735 37 residues pruned to eliminate duplicates Z: 38 45.753 2.269 0.665 0.688 0.946 0.703 CA 1.771 38 residues pruned to eliminate duplicates Z: 45 44.277 2.205 0.636 0.668 0.932 0.591 CB 1.701 45 residues pruned to eliminate duplicates Z: 7 3.037 1.397 0.389 0.246 0.833 0.333 CB 1.028 7 residues pruned to eliminate duplicates Z: 34 36.051 2.186 0.477 0.706 1.000 0.818 CB 1.612 34 residues pruned to eliminate duplicates Z: 74 41.402 2.162 0.531 0.549 0.877 0.644 CB 1.592 74 residues pruned to eliminate duplicates Z: 45 29.876 2.085 0.618 0.521 0.886 0.614 CB 1.475 45 residues pruned to eliminate duplicates Z: 38 31.572 2.109 0.433 0.635 0.973 0.730 CB 1.555 38 residues pruned to eliminate duplicates Z: 73 40.342 2.168 0.454 0.559 0.917 0.681 CB 1.554 73 residues pruned to eliminate duplicates Z: 37 40.343 2.149 0.637 0.655 1.000 0.611 CB 1.654 37 residues pruned to eliminate duplicates Z: 74 39.130 2.137 0.493 0.541 0.890 0.575 CB 1.548 74 residues pruned to eliminate duplicates Z: 36 34.841 2.171 0.580 0.609 0.943 0.657 CB 1.642 36 residues pruned to eliminate duplicates Z: 35 36.557 2.188 0.603 0.659 1.000 0.794 CB 1.543 35 residues pruned to eliminate duplicates Z: 47 34.972 2.127 0.539 0.582 0.935 0.652 CB 1.558 47 residues pruned to eliminate duplicates Z: 37 35.654 2.127 0.606 0.618 0.972 0.667 CB 1.600 37 residues pruned to eliminate duplicates Z: 46 35.718 2.167 0.427 0.625 0.956 0.800 CB 1.601 46 residues pruned to eliminate duplicates Z: 28 27.026 2.141 0.346 0.577 1.000 0.704 CB 1.676 28 residues pruned to eliminate duplicates Z: 36 35.634 2.170 0.580 0.629 0.971 0.714 CB 1.603 36 residues pruned to eliminate duplicates Z: 33 32.656 2.210 0.431 0.626 1.000 0.844 CB 1.621 33 residues pruned to eliminate duplicates Z: 37 29.920 2.116 0.374 0.630 0.972 0.750 CB 1.561 37 residues pruned to eliminate duplicates Z: 74 43.120 2.157 0.542 0.543 0.932 0.671 CB 1.561 74 residues pruned to eliminate duplicates Z: 37 34.003 2.150 0.513 0.644 0.972 0.722 CB 1.565 37 residues pruned to eliminate duplicates Z: 37 35.224 2.109 0.526 0.640 1.000 0.778 CB 1.600 37 residues pruned to eliminate duplicates Z: 37 37.576 2.161 0.562 0.640 1.000 0.778 CB 1.628 37 residues pruned to eliminate duplicates Z: 37 34.279 2.152 0.547 0.617 0.944 0.639 CB 1.626 37 residues pruned to eliminate duplicates Z: 36 34.195 2.166 0.594 0.626 0.943 0.600 CB 1.577 36 residues pruned to eliminate duplicates Z: 37 39.928 2.177 0.635 0.694 1.000 0.667 CB 1.567 37 residues pruned to eliminate duplicates Z: 17 24.737 2.195 0.527 0.692 0.938 0.688 CA 1.651 17 residues pruned to eliminate duplicates Z: 35 37.310 2.172 0.558 0.650 1.000 0.676 CB 1.645 35 residues pruned to eliminate duplicates Z: 35 37.988 2.157 0.616 0.699 1.000 0.824 CB 1.559 35 residues pruned to eliminate duplicates Z: 38 30.762 2.132 0.501 0.625 0.919 0.757 CB 1.530 38 residues pruned to eliminate duplicates Z: 37 36.573 2.122 0.676 0.663 1.000 0.694 CB 1.474 37 residues pruned to eliminate duplicates Z: 43 30.621 2.064 0.409 0.579 1.000 0.714 CB 1.506 43 residues pruned to eliminate duplicates Z: 75 42.611 2.142 0.547 0.563 0.919 0.608 CB 1.531 75 residues pruned to eliminate duplicates Z: 51 31.340 2.092 0.442 0.561 0.920 0.640 CB 1.505 51 residues pruned to eliminate duplicates Z: 37 35.950 2.147 0.506 0.639 1.000 0.611 CB 1.628 37 residues pruned to eliminate duplicates Z: 74 42.599 2.145 0.595 0.545 0.918 0.616 CB 1.519 74 residues pruned to eliminate duplicates Z: 72 41.274 2.187 0.477 0.543 0.930 0.620 CB 1.564 72 residues pruned to eliminate duplicates Z: 73 39.958 2.122 0.506 0.549 0.917 0.597 CB 1.532 73 residues pruned to eliminate duplicates Z: 41 22.819 2.128 0.480 0.431 0.825 0.600 CB 1.490 41 residues pruned to eliminate duplicates Z: 71 37.272 2.131 0.463 0.511 0.900 0.671 CB 1.570 71 residues pruned to eliminate duplicates Z: 9 8.843 2.068 0.349 0.487 0.750 0.500 CB 1.514 9 residues pruned to eliminate duplicates Z: 74 40.817 2.156 0.481 0.541 0.932 0.699 CB 1.543 74 residues pruned to eliminate duplicates Z: 33 24.899 2.174 0.563 0.464 0.906 0.531 CB 1.483 33 residues pruned to eliminate duplicates Z: 45 34.052 2.124 0.565 0.627 0.909 0.636 CB 1.508 45 residues pruned to eliminate duplicates Z: 73 42.637 2.165 0.470 0.573 0.931 0.736 CB 1.582 73 residues pruned to eliminate duplicates Z: 31 24.619 2.188 0.482 0.465 0.933 0.467 CB 1.540 31 residues pruned to eliminate duplicates Z: 32 23.904 2.138 0.551 0.469 0.871 0.581 CB 1.535 32 residues pruned to eliminate duplicates Z: 41 24.013 2.162 0.447 0.436 0.825 0.500 CB 1.572 41 residues pruned to eliminate duplicates Z: 40 23.439 2.165 0.409 0.435 0.846 0.538 CB 1.556 40 residues pruned to eliminate duplicates Z: 72 42.568 2.188 0.474 0.576 0.915 0.648 CB 1.589 72 residues pruned to eliminate duplicates Z: 40 25.633 2.142 0.513 0.448 0.846 0.538 CB 1.579 40 residues pruned to eliminate duplicates Z: 37 35.744 2.140 0.808 0.624 0.917 0.556 CB 1.495 37 residues pruned to eliminate duplicates Z: 26 31.464 2.147 1.013 0.713 0.840 0.480 CB 1.429 26 residues pruned to eliminate duplicates Z: 34 39.953 2.217 0.784 0.680 0.939 0.727 CA 1.586 34 residues pruned to eliminate duplicates Z: 34 42.972 2.205 0.920 0.674 0.939 0.606 CA 1.603 34 residues pruned to eliminate duplicates Z: 33 18.338 2.127 0.484 0.367 0.812 0.625 CB 1.458 33 residues pruned to eliminate duplicates Z: 37 32.207 2.119 0.766 0.618 0.861 0.583 CB 1.490 37 residues pruned to eliminate duplicates Z: 37 35.806 2.142 0.844 0.633 0.889 0.583 CB 1.499 37 residues pruned to eliminate duplicates Z: 20 15.781 2.182 0.537 0.376 0.895 0.526 CB 1.377 20 residues pruned to eliminate duplicates Z: 41 38.455 2.166 0.654 0.603 0.950 0.775 CB 1.620 41 residues pruned to eliminate duplicates Z: 35 38.534 2.196 0.726 0.652 0.971 0.559 CA 1.559 35 residues pruned to eliminate duplicates Z: 35 36.768 2.152 0.774 0.657 0.912 0.618 CA 1.566 35 residues pruned to eliminate duplicates Z: 35 38.832 2.172 0.753 0.651 0.971 0.618 CA 1.566 35 residues pruned to eliminate duplicates Z: 36 37.034 2.166 0.766 0.647 0.943 0.686 CB 1.514 36 residues pruned to eliminate duplicates Z: 34 38.000 2.202 0.735 0.663 0.970 0.667 CA 1.535 34 residues pruned to eliminate duplicates Z: 35 36.670 2.194 0.764 0.655 0.941 0.618 CA 1.495 35 residues pruned to eliminate duplicates Z: 36 36.164 2.162 0.781 0.633 0.914 0.686 CB 1.532 36 residues pruned to eliminate duplicates Z: 34 37.275 2.208 0.763 0.670 0.939 0.758 CA 1.517 34 residues pruned to eliminate duplicates Z: 32 23.810 2.162 0.578 0.415 0.871 0.581 CB 1.573 32 residues pruned to eliminate duplicates Z: 34 40.406 2.204 0.894 0.690 0.939 0.758 CA 1.507 34 residues pruned to eliminate duplicates Z: 40 37.232 2.125 0.806 0.617 0.949 0.564 CB 1.466 40 residues pruned to eliminate duplicates Z: 37 35.454 2.127 0.749 0.631 0.944 0.722 CB 1.487 37 residues pruned to eliminate duplicates 158 residues left after pruning, divided into chains as follows: A: 10 B: 105 C: 7 D: 36 CC for partial structure against native data = 32.23 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 1 used as input for final density modification = 0.297, Contrast = 0.496, Connect. = 0.766 for dens.mod. cycle 1 = 0.297, Contrast = 0.560, Connect. = 0.788 for dens.mod. cycle 2 = 0.297, Contrast = 0.694, Connect. = 0.824 for dens.mod. cycle 3 = 0.297, Contrast = 0.707, Connect. = 0.826 for dens.mod. cycle 4 = 0.297, Contrast = 0.721, Connect. = 0.829 for dens.mod. cycle 5 = 0.297, Contrast = 0.727, Connect. = 0.831 for dens.mod. cycle 6 = 0.297, Contrast = 0.734, Connect. = 0.832 for dens.mod. cycle 7 = 0.297, Contrast = 0.737, Connect. = 0.832 for dens.mod. cycle 8 = 0.297, Contrast = 0.740, Connect. = 0.833 for dens.mod. cycle 9 = 0.297, Contrast = 0.742, Connect. = 0.834 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 4.33 - 3.44 - 3.01 - 2.73 - 2.53 - 2.39 - 2.27 - 2.17 - 2.08 - 2.01 0.560 0.640 0.634 0.669 0.656 0.621 0.571 0.528 0.521 0.496 0.709 0.797 0.791 0.830 0.807 0.759 0.686 0.630 0.606 0.571 N 1740 1743 1729 1750 1800 1657 1751 1740 1881 1565 Estimated mean FOM = 0.590 Pseudo-free CC = 60.49 % Best trace (cycle 1 with CC 37.72%) was saved as ./2ifx-2.0-parrot-noncs/2ifx-2.0-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.3 - Setup, data input and phasing 2.7 - FFTs and peak-searches 13.5 - Sphere of influence 0.2 - Rest of density modification 0.0 - Alpha-helix search 423.6 - Tripeptide search 3583.6 - Chain tracing 0.0 - NCS analysis 5.5 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 23:15:36 Total time: 4029.42 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 67.61 Used memory is bytes: 7696552