null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 15:17:24 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-hancs/2ifx-2.0-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./2ifx-2.0-parrot-hancs/2ifx-2.0-parrot-hancs.ins Phases from ./2ifx-2.0-parrot-hancs/2ifx-2.0-parrot-hancs.phi Native data from ./2ifx-2.0-parrot-hancs/2ifx-2.0-parrot-hancs.hkl Listing output to ./2ifx-2.0-parrot-hancs/2ifx-2.0-parrot-hancs.lst Phases output to ./2ifx-2.0-parrot-hancs/2ifx-2.0-parrot-hancs.phs Poly-Ala trace output to ./2ifx-2.0-parrot-hancs/2ifx-2.0-parrot-hancs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 43 Allowed origin shift code: 7 17356 Reflections read from file ./2ifx-2.0-parrot-hancs/2ifx-2.0-parrot-hancs.phi 17356 Reflections read from file ./2ifx-2.0-parrot-hancs/2ifx-2.0-parrot-hancs.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 ?? ** = 0.298, Contrast = 0.464, Connect. = 0.771 for dens.mod. cycle 1 = 0.298, Contrast = 0.554, Connect. = 0.792 for dens.mod. cycle 2 = 0.298, Contrast = 0.675, Connect. = 0.816 for dens.mod. cycle 3 = 0.298, Contrast = 0.702, Connect. = 0.823 for dens.mod. cycle 4 = 0.298, Contrast = 0.715, Connect. = 0.827 for dens.mod. cycle 5 = 0.298, Contrast = 0.722, Connect. = 0.829 for dens.mod. cycle 6 = 0.298, Contrast = 0.726, Connect. = 0.831 for dens.mod. cycle 7 = 0.298, Contrast = 0.729, Connect. = 0.832 for dens.mod. cycle 8 = 0.298, Contrast = 0.730, Connect. = 0.833 for dens.mod. cycle 9 = 0.298, Contrast = 0.731, Connect. = 0.834 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 913 peaks > 0.5 sigma used to seed fragment search Space for about 292 unique residues taking solvent into account 195 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 36 44.907 2.188 1.047 0.651 0.914 0.771 CB 1.610 B: 20 54.958 2.357 1.535 0.879 0.947 0.632 CA 1.615 20 residues pruned to eliminate duplicates C: 20 46.585 2.339 1.524 0.854 0.895 0.526 CB 1.494 20 residues pruned to eliminate duplicates D: 19 45.652 2.396 1.250 0.869 0.889 0.667 CA 1.640 19 residues pruned to eliminate duplicates E: 38 40.665 2.144 0.911 0.666 0.946 0.649 CB 1.479 F: 19 55.303 2.386 1.531 0.885 0.944 0.667 CB 1.650 19 residues pruned to eliminate duplicates G: 18 58.655 2.365 1.511 0.942 1.000 0.706 CB 1.661 18 residues pruned to eliminate duplicates H: 32 44.106 2.166 1.117 0.694 0.968 0.645 CB 1.495 31 residues pruned to eliminate duplicates I: 16 32.522 2.111 0.865 0.941 1.000 0.800 CB 1.480 J: 13 19.040 1.965 0.606 0.920 1.000 0.583 CA 1.226 K: 47 33.181 1.967 0.845 0.581 0.935 0.543 CB 1.334 13 residues pruned to eliminate duplicates L: 15 22.070 1.930 0.546 0.894 1.000 0.714 CB 1.418 15 residues pruned to eliminate duplicates M: 11 11.585 1.869 0.658 0.502 0.800 0.600 CB 1.475 N: 19 49.635 2.363 1.427 0.869 0.944 0.500 CB 1.578 19 residues pruned to eliminate duplicates O: 20 31.981 2.114 0.831 0.900 0.947 0.737 CA 1.430 20 residues pruned to eliminate duplicates P: 18 46.395 2.253 1.153 0.935 1.000 0.647 CA 1.617 18 residues pruned to eliminate duplicates Q: 20 31.647 2.297 0.643 0.877 0.947 0.842 CA 1.475 20 residues pruned to eliminate duplicates R: 10 14.303 1.655 0.829 0.629 1.000 0.778 O 1.395 S: 16 21.559 1.836 0.630 0.922 1.000 0.733 CB 1.309 16 residues pruned to eliminate duplicates T: 19 35.132 2.201 0.819 0.917 1.000 0.833 CA 1.460 19 residues pruned to eliminate duplicates U: 16 28.182 2.029 0.941 0.876 1.000 0.600 CB 1.343 16 residues pruned to eliminate duplicates V: 8 5.844 1.905 0.187 0.469 0.857 0.571 CB 1.176 8 residues pruned to eliminate duplicates W: 44 37.642 2.100 0.878 0.598 0.930 0.721 CB 1.425 49 residues pruned to eliminate duplicates X: 18 42.410 2.230 1.009 0.951 1.000 0.824 CA 1.582 18 residues pruned to eliminate duplicates Y: 19 45.856 2.209 1.202 0.922 1.000 0.500 CA 1.563 19 residues pruned to eliminate duplicates Z: 11 14.622 1.922 0.299 0.792 1.000 1.000 CB 1.434 Z: 18 45.070 2.239 1.132 0.945 1.000 0.765 CB 1.585 18 residues pruned to eliminate duplicates Z: 45 44.667 2.093 0.994 0.675 0.909 0.795 CB 1.511 45 residues pruned to eliminate duplicates Z: 21 45.032 2.252 1.087 0.879 1.000 0.450 CA 1.554 21 residues pruned to eliminate duplicates Z: 15 27.485 2.066 0.738 0.919 1.000 0.643 CB 1.441 15 residues pruned to eliminate duplicates Z: 18 29.539 2.047 0.786 0.888 0.941 0.824 CA 1.500 16 residues pruned to eliminate duplicates Z: 15 30.036 2.080 0.979 0.943 1.000 0.643 CB 1.351 15 residues pruned to eliminate duplicates Z: 15 22.802 1.961 0.489 0.915 1.000 0.714 CB 1.476 15 residues pruned to eliminate duplicates Z: 19 36.146 2.210 0.948 0.881 0.944 0.833 CA 1.517 19 residues pruned to eliminate duplicates Z: 11 18.532 1.843 0.811 0.903 1.000 0.400 CB 1.251 Z: 21 43.797 2.288 1.289 0.858 0.900 0.650 CB 1.530 21 residues pruned to eliminate duplicates Z: 19 36.904 2.223 1.026 0.902 0.889 0.833 CA 1.550 19 residues pruned to eliminate duplicates Z: 20 46.609 2.276 1.441 0.921 0.895 0.421 CA 1.514 20 residues pruned to eliminate duplicates Z: 13 15.028 2.028 0.591 0.434 0.917 0.333 CB 1.571 14 residues pruned to eliminate duplicates Z: 17 41.561 2.278 0.973 0.930 1.000 0.938 CA 1.617 17 residues pruned to eliminate duplicates Z: 44 43.357 2.143 0.811 0.662 0.953 0.860 CB 1.538 44 residues pruned to eliminate duplicates Z: 20 47.540 2.310 1.227 0.909 1.000 0.842 CA 1.504 20 residues pruned to eliminate duplicates Z: 18 47.615 2.246 1.229 0.950 1.000 0.765 CB 1.592 18 residues pruned to eliminate duplicates Z: 14 6.473 1.704 0.445 0.304 0.692 0.538 CB 1.309 13 residues pruned to eliminate duplicates Z: 19 35.772 2.133 1.369 0.828 0.889 0.333 CB 1.414 19 residues pruned to eliminate duplicates Z: 22 39.613 2.138 1.133 0.826 0.952 0.571 CA 1.501 22 residues pruned to eliminate duplicates Z: 20 34.484 2.295 0.744 0.892 0.947 0.789 CA 1.499 20 residues pruned to eliminate duplicates Z: 45 37.266 2.101 0.898 0.529 0.864 0.636 CB 1.585 45 residues pruned to eliminate duplicates Z: 16 33.844 2.067 1.092 0.905 1.000 0.800 CB 1.438 16 residues pruned to eliminate duplicates Z: 21 37.227 2.261 1.093 0.833 0.900 0.850 CA 1.466 21 residues pruned to eliminate duplicates Z: 15 4.200 1.675 0.468 0.252 0.571 0.429 CB 1.063 Z: 15 34.813 2.077 1.074 0.908 1.000 0.714 CB 1.534 15 residues pruned to eliminate duplicates Z: 37 35.866 2.117 1.075 0.634 0.861 0.583 CB 1.393 37 residues pruned to eliminate duplicates Z: 17 13.484 1.842 0.420 0.525 0.875 0.625 CB 1.437 17 residues pruned to eliminate duplicates Z: 15 39.311 2.137 1.266 0.909 1.000 0.571 CB 1.540 18 residues pruned to eliminate duplicates Z: 16 20.855 1.921 0.717 0.809 0.867 0.400 CB 1.439 16 residues pruned to eliminate duplicates Z: 21 37.536 2.228 1.063 0.881 0.900 0.850 CA 1.469 21 residues pruned to eliminate duplicates Z: 11 13.560 1.792 0.603 0.508 1.000 0.700 CB 1.481 10 residues pruned to eliminate duplicates Z: 9 17.572 1.979 0.657 0.918 1.000 1.000 CB 1.336 10 residues pruned to eliminate duplicates Z: 36 46.761 2.226 1.144 0.641 0.914 0.686 CB 1.588 36 residues pruned to eliminate duplicates Z: 37 41.737 2.175 0.750 0.678 0.972 0.778 CB 1.596 37 residues pruned to eliminate duplicates Z: 11 4.076 1.696 0.146 0.244 0.700 0.400 CB 1.273 Z: 9 13.091 1.877 1.014 0.499 0.875 0.875 CA 1.400 9 residues pruned to eliminate duplicates Z: 11 14.789 1.774 0.787 0.615 0.900 0.800 CA 1.471 10 residues pruned to eliminate duplicates Z: 49 40.715 2.104 0.897 0.613 0.917 0.708 CB 1.443 47 residues pruned to eliminate duplicates Z: 15 27.155 2.158 0.833 0.882 0.929 0.786 CB 1.429 15 residues pruned to eliminate duplicates Z: 11 13.811 1.788 0.615 0.641 0.900 0.900 CB 1.472 11 residues pruned to eliminate duplicates Z: 73 43.966 2.036 0.788 0.587 0.931 0.694 CB 1.407 89 residues pruned to eliminate duplicates Z: 7 11.327 1.938 0.554 0.536 1.000 0.667 CB 1.482 6 residues pruned to eliminate duplicates Z: 10 5.210 1.702 0.567 0.456 0.778 0.667 CB 0.875 11 residues pruned to eliminate duplicates Z: 18 49.239 2.233 1.321 0.944 1.000 0.706 CB 1.595 18 residues pruned to eliminate duplicates Z: 12 12.760 1.802 0.488 0.581 1.000 0.818 CB 1.327 12 residues pruned to eliminate duplicates Z: 20 36.274 2.287 0.854 0.863 0.947 0.842 CA 1.519 20 residues pruned to eliminate duplicates Z: 14 14.757 1.854 0.209 0.931 1.000 0.923 CA 1.276 14 residues pruned to eliminate duplicates Z: 8 4.576 1.403 0.772 0.423 0.857 0.429 O 0.879 Z: 8 20.705 2.330 0.570 0.902 1.000 1.000 CB 1.526 Z: 14 21.707 1.952 0.622 0.863 1.000 0.615 CB 1.395 14 residues pruned to eliminate duplicates Z: 20 18.076 1.953 0.696 0.412 0.895 0.684 CB 1.534 20 residues pruned to eliminate duplicates Z: 25 38.673 2.133 0.996 0.783 0.958 0.833 CB 1.508 25 residues pruned to eliminate duplicates Z: 9 14.318 1.879 0.782 0.685 0.875 0.875 CB 1.459 9 residues pruned to eliminate duplicates Z: 21 30.417 2.205 0.563 0.854 1.000 0.850 CA 1.457 29 residues pruned to eliminate duplicates Z: 48 42.138 2.150 0.858 0.588 0.915 0.745 CB 1.546 48 residues pruned to eliminate duplicates Z: 19 14.387 1.991 0.667 0.407 0.833 0.722 CB 1.351 19 residues pruned to eliminate duplicates Z: 46 29.662 1.983 0.843 0.459 0.889 0.667 CB 1.419 46 residues pruned to eliminate duplicates Z: 19 44.983 2.210 1.312 0.910 0.944 0.389 CA 1.558 19 residues pruned to eliminate duplicates Z: 9 10.553 1.968 0.002 0.881 1.000 0.750 CB 1.370 9 residues pruned to eliminate duplicates Z: 42 43.838 2.198 0.904 0.624 0.927 0.756 CB 1.570 42 residues pruned to eliminate duplicates Z: 10 4.208 1.702 0.284 0.575 0.778 0.667 CB 0.768 9 residues pruned to eliminate duplicates Z: 47 50.354 2.179 1.047 0.646 0.935 0.717 CB 1.554 47 residues pruned to eliminate duplicates Z: 10 14.409 1.948 0.363 0.917 1.000 0.889 CB 1.277 10 residues pruned to eliminate duplicates Z: 10 12.151 1.885 0.294 0.896 1.000 0.889 CA 1.189 10 residues pruned to eliminate duplicates Z: 11 12.669 1.882 0.282 0.664 1.000 0.700 CB 1.427 11 residues pruned to eliminate duplicates Z: 24 25.837 1.934 0.921 0.632 1.000 0.826 CB 1.281 23 residues pruned to eliminate duplicates Z: 10 12.619 1.911 0.368 0.904 1.000 0.333 CB 1.146 10 residues pruned to eliminate duplicates Z: 9 21.584 2.010 0.873 0.931 1.000 1.000 CB 1.416 9 residues pruned to eliminate duplicates Z: 44 40.978 2.115 0.862 0.645 0.953 0.674 CB 1.454 44 residues pruned to eliminate duplicates Z: 15 26.064 1.963 0.796 0.919 1.000 0.500 CB 1.392 15 residues pruned to eliminate duplicates Z: 19 35.400 2.219 0.813 0.909 1.000 0.833 CA 1.472 19 residues pruned to eliminate duplicates Z: 8 5.942 1.868 0.267 0.653 0.714 0.571 CB 1.152 8 residues pruned to eliminate duplicates Z: 15 10.548 1.888 0.477 0.310 1.000 0.571 CB 1.247 15 residues pruned to eliminate duplicates Z: 19 30.455 2.157 0.660 0.909 1.000 0.889 CA 1.422 19 residues pruned to eliminate duplicates Z: 10 13.110 1.908 0.655 0.893 0.778 0.556 CB 1.277 10 residues pruned to eliminate duplicates Z: 15 15.760 1.928 0.160 0.916 1.000 0.857 CA 1.330 15 residues pruned to eliminate duplicates Z: 10 12.003 1.908 0.187 0.889 1.000 0.778 CB 1.272 10 residues pruned to eliminate duplicates Z: 19 33.109 2.216 0.750 0.905 0.944 0.833 CA 1.516 19 residues pruned to eliminate duplicates Z: 37 44.450 2.183 1.133 0.626 0.917 0.722 CB 1.541 37 residues pruned to eliminate duplicates Z: 15 11.452 1.864 0.266 0.456 0.929 0.571 CB 1.460 15 residues pruned to eliminate duplicates Z: 36 36.726 2.033 0.835 0.722 1.000 0.829 CB 1.361 36 residues pruned to eliminate duplicates Z: 49 29.063 1.939 0.542 0.580 0.958 0.771 CB 1.355 49 residues pruned to eliminate duplicates Z: 21 30.974 2.162 0.860 0.877 0.950 0.750 CA 1.317 21 residues pruned to eliminate duplicates Z: 41 42.727 2.205 0.845 0.647 0.925 0.850 CB 1.565 41 residues pruned to eliminate duplicates Z: 19 39.641 2.286 0.915 0.877 1.000 0.611 CA 1.550 19 residues pruned to eliminate duplicates Z: 14 17.149 1.901 0.645 0.480 0.923 0.769 CB 1.681 14 residues pruned to eliminate duplicates Z: 10 5.298 1.767 0.412 0.564 0.778 0.667 CB 0.855 Z: 16 22.751 1.906 0.581 0.892 0.933 0.867 CB 1.500 16 residues pruned to eliminate duplicates Z: 18 49.560 2.225 1.394 0.945 1.000 0.706 CA 1.561 18 residues pruned to eliminate duplicates Z: 19 51.557 2.316 1.201 0.932 1.000 0.722 CB 1.664 19 residues pruned to eliminate duplicates Z: 10 11.169 1.924 0.298 0.441 1.000 0.667 CB 1.585 10 residues pruned to eliminate duplicates Z: 12 24.057 2.078 0.867 0.941 1.000 0.727 CB 1.297 12 residues pruned to eliminate duplicates Z: 13 13.610 1.842 0.894 0.476 0.917 0.750 CB 1.258 13 residues pruned to eliminate duplicates Z: 51 41.382 2.116 0.820 0.587 0.920 0.720 CB 1.519 44 residues pruned to eliminate duplicates Z: 13 6.839 1.732 0.630 0.309 0.667 0.583 CB 1.296 13 residues pruned to eliminate duplicates Z: 14 4.426 1.807 0.225 0.248 0.692 0.538 CB 1.071 14 residues pruned to eliminate duplicates Z: 46 29.933 1.973 0.568 0.637 0.978 0.667 CB 1.297 46 residues pruned to eliminate duplicates Z: 26 21.693 1.935 0.700 0.512 1.000 0.720 CB 1.303 26 residues pruned to eliminate duplicates Z: 15 26.529 2.094 0.709 0.908 1.000 0.714 CB 1.408 15 residues pruned to eliminate duplicates Z: 13 7.302 1.741 0.308 0.398 0.750 0.583 CB 1.374 13 residues pruned to eliminate duplicates Z: 9 6.637 1.711 0.400 0.428 0.875 0.375 CB 1.206 Z: 16 43.896 2.183 1.406 0.934 1.000 0.467 CB 1.505 16 residues pruned to eliminate duplicates Z: 65 42.935 2.042 0.914 0.548 0.906 0.703 CB 1.445 125 residues pruned to eliminate duplicates Z: 15 25.625 2.034 0.764 0.904 1.000 0.929 CA 1.360 15 residues pruned to eliminate duplicates Z: 12 4.953 1.700 0.323 0.336 0.727 0.545 CB 1.092 12 residues pruned to eliminate duplicates Z: 13 15.685 2.085 0.485 0.508 0.917 0.917 CA 1.583 14 residues pruned to eliminate duplicates Z: 11 7.955 1.901 0.402 0.525 0.800 0.800 CB 1.151 11 residues pruned to eliminate duplicates 6 1.213 1.352 0.453 0.336 0.800 0.400 CB 0.413 ? Z: 16 12.124 1.913 0.661 0.374 0.867 0.600 CB 1.300 16 residues pruned to eliminate duplicates Z: 19 10.217 1.745 0.345 0.449 0.889 0.611 CB 1.217 Z: 21 19.167 1.794 0.854 0.529 0.950 0.700 CB 1.319 Z: 10 15.872 1.912 0.509 0.906 1.000 0.778 CB 1.304 10 residues pruned to eliminate duplicates Z: 12 8.440 1.852 0.326 0.578 0.818 0.818 CB 1.174 12 residues pruned to eliminate duplicates Z: 11 17.050 1.867 0.791 0.643 0.900 0.900 O 1.567 11 residues pruned to eliminate duplicates Z: 15 17.949 1.986 0.904 0.524 0.857 0.429 CB 1.444 9 residues pruned to eliminate duplicates Z: 10 5.639 1.712 0.156 0.413 0.778 0.444 O 1.338 Z: 6 2.773 1.716 0.033 0.229 0.800 0.400 CB 1.200 5 residues pruned to eliminate duplicates Z: 24 22.193 1.925 0.830 0.567 0.957 0.739 CB 1.287 28 residues pruned to eliminate duplicates Z: 16 11.745 1.754 0.493 0.469 0.867 0.467 CB 1.380 Z: 9 13.496 1.998 0.434 0.514 1.000 0.875 CB 1.643 Z: 13 6.812 1.732 0.392 0.388 0.833 0.583 CB 1.102 13 residues pruned to eliminate duplicates Z: 18 25.071 1.969 0.827 0.859 0.941 0.647 CB 1.321 18 residues pruned to eliminate duplicates Z: 34 27.734 1.964 0.648 0.707 0.970 0.758 CB 1.274 34 residues pruned to eliminate duplicates Z: 11 15.839 1.782 0.657 0.907 1.000 0.400 CB 1.206 11 residues pruned to eliminate duplicates Z: 7 7.548 1.784 0.668 0.659 1.000 0.667 CB 0.893 Z: 35 44.418 2.161 1.185 0.631 0.912 0.618 CB 1.565 35 residues pruned to eliminate duplicates Z: 11 11.853 1.872 0.275 0.887 1.000 0.800 CA 1.133 11 residues pruned to eliminate duplicates Z: 18 12.222 1.692 0.684 0.333 0.941 0.647 CB 1.328 18 residues pruned to eliminate duplicates Z: 10 13.476 2.033 0.697 0.502 1.000 0.778 CA 1.298 10 residues pruned to eliminate duplicates Z: 14 19.915 1.979 0.394 0.840 1.000 0.615 CB 1.494 Z: 9 5.679 1.774 0.462 0.256 0.750 0.375 CB 1.366 37 residues pruned to eliminate duplicates Z: 9 11.340 1.970 0.125 0.902 1.000 0.750 CB 1.290 9 residues pruned to eliminate duplicates Z: 25 29.031 2.016 0.926 0.623 0.958 0.667 CA 1.418 16 residues pruned to eliminate duplicates Z: 38 39.914 2.079 0.989 0.662 0.919 0.676 CB 1.486 63 residues pruned to eliminate duplicates Z: 30 43.249 2.130 1.121 0.710 0.966 0.690 CB 1.522 30 residues pruned to eliminate duplicates Z: 8 2.394 1.228 0.240 0.413 0.714 0.429 N 0.911 155 residues left after pruning, divided into chains as follows: A: 7 B: 24 C: 45 D: 9 E: 9 F: 61 CC for partial structure against native data = 33.44 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.298, Contrast = 0.498, Connect. = 0.766 for dens.mod. cycle 1 = 0.298, Contrast = 0.568, Connect. = 0.791 for dens.mod. cycle 2 = 0.297, Contrast = 0.685, Connect. = 0.821 for dens.mod. cycle 3 = 0.297, Contrast = 0.700, Connect. = 0.825 for dens.mod. cycle 4 = 0.297, Contrast = 0.712, Connect. = 0.827 for dens.mod. cycle 5 = 0.297, Contrast = 0.718, Connect. = 0.829 for dens.mod. cycle 6 = 0.297, Contrast = 0.723, Connect. = 0.830 for dens.mod. cycle 7 = 0.297, Contrast = 0.726, Connect. = 0.831 for dens.mod. cycle 8 = 0.297, Contrast = 0.729, Connect. = 0.832 for dens.mod. cycle 9 = 0.297, Contrast = 0.730, Connect. = 0.832 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 989 peaks > 0.5 sigma used to seed fragment search Space for about 292 unique residues taking solvent into account 200 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 20 43.147 2.134 1.189 0.852 1.000 0.579 CB 1.567 B: 35 40.821 2.215 0.868 0.665 0.912 0.765 CA 1.593 23 residues pruned to eliminate duplicates C: 19 39.820 2.174 1.226 0.816 0.944 0.333 CA 1.560 19 residues pruned to eliminate duplicates D: 20 38.317 2.134 1.208 0.819 0.895 0.316 CA 1.581 20 residues pruned to eliminate duplicates E: 20 32.718 2.249 0.657 0.889 0.947 0.737 CA 1.531 F: 20 37.362 2.224 0.694 0.918 1.000 0.737 CA 1.605 20 residues pruned to eliminate duplicates G: 16 26.379 2.180 0.371 0.938 1.000 0.867 CA 1.584 H: 12 15.969 1.936 0.773 0.524 0.909 0.636 CB 1.507 I: 15 35.957 2.181 0.935 0.910 1.000 0.714 CA 1.614 16 residues pruned to eliminate duplicates J: 19 42.501 2.234 1.114 0.899 1.000 0.611 CA 1.517 19 residues pruned to eliminate duplicates K: 21 28.435 2.146 0.587 0.858 0.950 0.750 CA 1.448 21 residues pruned to eliminate duplicates L: 18 44.518 2.267 0.987 0.941 1.000 0.824 CB 1.664 18 residues pruned to eliminate duplicates M: 11 9.692 2.079 0.344 0.380 1.000 0.600 CB 1.247 N: 43 40.770 2.262 0.551 0.623 0.929 0.762 CB 1.720 41 residues pruned to eliminate duplicates O: 45 40.504 2.163 0.809 0.583 0.932 0.568 CB 1.546 45 residues pruned to eliminate duplicates P: 20 29.529 2.207 0.529 0.909 1.000 0.842 CA 1.425 20 residues pruned to eliminate duplicates Q: 35 38.575 2.190 0.733 0.652 0.912 0.676 CB 1.660 35 residues pruned to eliminate duplicates R: 18 40.575 2.278 0.825 0.931 1.000 0.647 CA 1.654 18 residues pruned to eliminate duplicates S: 43 47.147 2.253 0.713 0.644 0.952 0.786 CB 1.729 44 residues pruned to eliminate duplicates T: 41 34.329 2.191 0.722 0.599 0.825 0.675 CB 1.587 41 residues pruned to eliminate duplicates U: 44 46.087 2.258 0.639 0.620 0.953 0.767 CB 1.779 44 residues pruned to eliminate duplicates V: 8 13.282 2.039 0.683 0.648 0.857 0.714 CB 1.486 8 residues pruned to eliminate duplicates W: 20 33.330 2.249 0.743 0.862 0.947 0.842 CA 1.512 20 residues pruned to eliminate duplicates X: 11 20.810 1.998 0.556 0.910 1.000 0.800 CA 1.501 Y: 16 36.419 2.214 0.884 0.930 0.933 0.667 CA 1.689 15 residues pruned to eliminate duplicates Z: 16 22.304 2.129 0.247 0.913 1.000 0.867 CA 1.535 16 residues pruned to eliminate duplicates Z: 36 34.701 2.124 0.661 0.721 0.943 0.829 CB 1.445 27 residues pruned to eliminate duplicates Z: 12 11.348 1.683 0.859 0.429 0.818 0.455 CB 1.438 Z: 38 45.064 2.285 0.730 0.655 0.946 0.676 CB 1.716 39 residues pruned to eliminate duplicates Z: 20 40.991 2.235 0.910 0.922 1.000 0.684 CA 1.550 20 residues pruned to eliminate duplicates Z: 19 38.114 2.263 1.047 0.880 0.889 0.500 CA 1.581 19 residues pruned to eliminate duplicates Z: 45 42.755 2.226 0.614 0.615 0.909 0.705 CB 1.770 45 residues pruned to eliminate duplicates Z: 20 37.767 2.244 0.903 0.865 1.000 0.842 CA 1.486 20 residues pruned to eliminate duplicates Z: 16 41.193 2.193 0.961 0.943 1.000 0.733 CB 1.713 16 residues pruned to eliminate duplicates Z: 16 22.971 1.978 0.532 0.875 0.933 0.533 CA 1.525 Z: 57 43.741 2.135 0.718 0.580 0.946 0.732 CB 1.560 79 residues pruned to eliminate duplicates Z: 16 31.853 2.156 0.549 0.946 1.000 0.800 CA 1.703 Z: 11 25.176 2.015 0.944 0.929 1.000 0.800 CA 1.423 Z: 20 43.627 2.161 1.153 0.922 0.947 0.632 CA 1.597 20 residues pruned to eliminate duplicates Z: 9 20.355 2.057 0.649 0.926 1.000 0.750 CB 1.489 9 residues pruned to eliminate duplicates Z: 10 18.817 2.034 0.648 0.868 1.000 0.889 CA 1.368 10 residues pruned to eliminate duplicates Z: 13 18.925 2.135 0.577 0.539 1.000 0.583 CB 1.562 13 residues pruned to eliminate duplicates Z: 20 36.101 2.256 0.858 0.881 0.947 0.895 CA 1.510 20 residues pruned to eliminate duplicates Z: 9 10.147 1.861 0.594 0.477 0.875 0.625 CB 1.414 Z: 18 40.396 2.292 1.098 0.882 0.941 0.588 CA 1.567 18 residues pruned to eliminate duplicates Z: 44 45.499 2.242 0.700 0.659 0.930 0.744 CB 1.689 44 residues pruned to eliminate duplicates Z: 35 37.775 2.191 0.872 0.666 0.882 0.618 CA 1.536 33 residues pruned to eliminate duplicates Z: 16 26.336 2.078 0.397 0.937 1.000 0.933 CA 1.630 16 residues pruned to eliminate duplicates Z: 11 14.622 2.013 0.323 0.858 1.000 0.500 CB 1.279 Z: 20 36.292 2.239 0.676 0.912 1.000 0.842 CA 1.572 20 residues pruned to eliminate duplicates Z: 15 34.389 2.124 0.927 0.946 1.000 0.500 CB 1.553 15 residues pruned to eliminate duplicates Z: 19 38.385 2.271 0.726 0.930 1.000 0.778 CA 1.614 19 residues pruned to eliminate duplicates Z: 21 38.026 2.151 0.818 0.944 1.000 0.650 CA 1.506 21 residues pruned to eliminate duplicates Z: 8 8.037 1.820 0.351 0.614 0.857 0.857 CB 1.294 8 residues pruned to eliminate duplicates Z: 14 22.871 2.168 0.330 0.938 1.000 0.923 CA 1.529 14 residues pruned to eliminate duplicates Z: 11 14.572 2.024 0.223 0.867 1.000 0.800 CB 1.362 11 residues pruned to eliminate duplicates Z: 38 24.627 2.124 0.438 0.483 0.892 0.703 CB 1.511 38 residues pruned to eliminate duplicates Z: 10 11.317 2.033 -0.067 0.917 1.000 1.000 CB 1.403 10 residues pruned to eliminate duplicates Z: 7 15.531 2.053 0.447 0.824 1.000 0.667 CA 1.612 7 residues pruned to eliminate duplicates Z: 11 16.882 2.017 0.383 0.880 1.000 0.600 CB 1.387 11 residues pruned to eliminate duplicates Z: 43 50.742 2.281 0.743 0.672 0.952 0.738 CB 1.765 43 residues pruned to eliminate duplicates Z: 14 22.263 1.905 0.744 0.909 0.846 0.538 CB 1.558 14 residues pruned to eliminate duplicates Z: 25 14.098 2.031 0.305 0.372 0.875 0.667 CB 1.423 16 residues pruned to eliminate duplicates Z: 11 20.938 2.036 0.555 0.903 1.000 0.600 CA 1.491 11 residues pruned to eliminate duplicates Z: 14 24.128 2.058 0.458 0.930 1.000 0.692 CB 1.559 14 residues pruned to eliminate duplicates Z: 20 41.988 2.232 1.045 0.903 1.000 0.684 CA 1.504 20 residues pruned to eliminate duplicates Z: 13 7.645 1.896 0.327 0.366 0.750 0.583 CB 1.351 13 residues pruned to eliminate duplicates Z: 14 20.261 1.877 0.420 0.883 1.000 0.692 CB 1.523 14 residues pruned to eliminate duplicates Z: 34 24.294 2.044 0.455 0.600 0.879 0.667 CB 1.471 27 residues pruned to eliminate duplicates Z: 15 13.541 1.931 0.086 0.903 0.929 0.571 CA 1.324 15 residues pruned to eliminate duplicates Z: 36 40.699 2.195 0.917 0.652 0.914 0.686 CB 1.552 36 residues pruned to eliminate duplicates Z: 39 38.818 2.139 0.844 0.634 0.895 0.579 CB 1.573 43 residues pruned to eliminate duplicates Z: 17 6.735 1.767 0.124 0.398 0.875 0.438 CB 1.079 Z: 7 8.305 1.941 0.951 0.234 0.833 0.500 CB 1.464 6 residues pruned to eliminate duplicates Z: 20 40.223 2.214 1.035 0.905 0.947 0.368 CA 1.539 20 residues pruned to eliminate duplicates Z: 19 34.997 2.207 0.915 0.892 0.944 0.778 CA 1.484 19 residues pruned to eliminate duplicates Z: 18 43.152 2.251 1.030 0.945 1.000 0.647 CB 1.586 18 residues pruned to eliminate duplicates Z: 35 40.135 2.156 0.847 0.655 0.941 0.618 CB 1.590 40 residues pruned to eliminate duplicates Z: 12 23.142 2.081 0.551 0.942 1.000 0.636 CB 1.499 12 residues pruned to eliminate duplicates Z: 10 12.949 2.059 0.083 0.898 1.000 0.889 CB 1.384 10 residues pruned to eliminate duplicates Z: 15 31.075 2.236 0.514 0.944 1.000 1.000 CA 1.699 15 residues pruned to eliminate duplicates Z: 10 16.568 2.057 0.520 0.876 1.000 0.667 CB 1.284 10 residues pruned to eliminate duplicates Z: 20 29.546 2.139 0.881 0.803 0.842 0.737 CA 1.535 20 residues pruned to eliminate duplicates Z: 6 5.169 1.987 0.492 0.499 0.800 0.600 CB 0.976 Z: 8 9.434 1.868 0.462 0.517 0.857 0.857 CB 1.497 8 residues pruned to eliminate duplicates Z: 47 31.313 1.997 0.502 0.607 0.978 0.696 CB 1.422 35 residues pruned to eliminate duplicates Z: 12 13.563 1.820 0.608 0.745 0.909 0.545 CB 1.235 12 residues pruned to eliminate duplicates Z: 20 42.797 2.220 1.042 0.919 1.000 0.474 CA 1.526 20 residues pruned to eliminate duplicates Z: 15 29.462 2.200 0.553 0.917 1.000 0.929 CA 1.627 15 residues pruned to eliminate duplicates Z: 25 23.183 2.095 0.561 0.586 0.917 0.833 CB 1.453 25 residues pruned to eliminate duplicates Z: 15 19.410 1.898 0.346 0.894 1.000 0.643 CA 1.456 15 residues pruned to eliminate duplicates Z: 10 17.439 1.770 0.893 0.735 1.000 1.000 CA 1.405 12 residues pruned to eliminate duplicates Z: 16 6.926 1.908 0.012 0.542 0.800 0.667 CB 1.111 Z: 8 6.438 1.480 0.494 0.439 1.000 0.571 O 1.172 6 residues pruned to eliminate duplicates Z: 10 6.596 1.770 0.642 0.381 0.667 0.556 CB 1.288 13 residues pruned to eliminate duplicates Z: 24 27.280 2.098 0.669 0.598 1.000 0.652 CB 1.479 24 residues pruned to eliminate duplicates Z: 9 16.851 2.012 0.632 0.638 1.000 0.875 CB 1.594 9 residues pruned to eliminate duplicates Z: 19 34.885 2.260 1.003 0.876 0.889 0.778 CA 1.485 19 residues pruned to eliminate duplicates Z: 9 7.944 1.729 0.441 0.457 0.875 0.625 CB 1.346 10 residues pruned to eliminate duplicates Z: 20 23.040 2.041 0.976 0.483 0.842 0.684 CB 1.585 20 residues pruned to eliminate duplicates Z: 18 44.892 2.234 1.103 0.931 1.000 0.412 CB 1.619 20 residues pruned to eliminate duplicates Z: 39 37.262 2.224 0.595 0.633 0.895 0.842 CB 1.681 39 residues pruned to eliminate duplicates Z: 10 5.879 1.642 0.639 0.506 0.778 0.556 CB 0.931 Z: 45 34.073 2.081 0.785 0.579 0.841 0.659 CB 1.524 45 residues pruned to eliminate duplicates Z: 38 35.499 2.062 0.636 0.719 0.973 0.811 CB 1.458 38 residues pruned to eliminate duplicates Z: 8 11.228 1.919 1.312 0.716 0.857 0.857 CB 0.918 Z: 51 31.359 1.998 0.524 0.610 0.940 0.700 CB 1.396 67 residues pruned to eliminate duplicates Z: 21 32.742 2.117 0.755 0.883 0.950 0.850 CA 1.499 21 residues pruned to eliminate duplicates Z: 43 43.261 2.200 0.746 0.639 0.952 0.643 CB 1.602 43 residues pruned to eliminate duplicates Z: 26 23.201 2.022 0.513 0.682 0.920 0.760 CB 1.394 26 residues pruned to eliminate duplicates Z: 17 15.687 1.903 0.279 0.836 0.938 0.438 CB 1.287 17 residues pruned to eliminate duplicates Z: 19 35.799 2.242 1.014 0.852 0.889 0.778 CA 1.556 19 residues pruned to eliminate duplicates Z: 13 18.182 1.993 0.226 0.925 1.000 1.000 CA 1.508 13 residues pruned to eliminate duplicates Z: 72 32.186 2.008 0.609 0.480 0.859 0.577 CB 1.404 72 residues pruned to eliminate duplicates Z: 36 33.273 2.028 0.538 0.713 1.000 0.743 CB 1.486 36 residues pruned to eliminate duplicates Z: 20 32.180 2.175 0.829 0.879 0.947 0.684 CA 1.420 20 residues pruned to eliminate duplicates Z: 48 26.753 2.035 0.574 0.564 0.894 0.617 CB 1.281 61 residues pruned to eliminate duplicates Z: 10 14.333 1.926 0.332 0.797 1.000 0.667 CA 1.436 10 residues pruned to eliminate duplicates Z: 35 43.290 2.217 0.857 0.685 0.941 0.676 CA 1.617 35 residues pruned to eliminate duplicates Z: 18 46.182 2.311 0.905 0.952 1.000 0.706 CA 1.753 18 residues pruned to eliminate duplicates Z: 6 6.042 1.659 0.612 0.622 0.800 0.600 CB 1.126 6 residues pruned to eliminate duplicates Z: 19 28.528 2.171 0.612 0.879 0.944 0.833 CA 1.475 19 residues pruned to eliminate duplicates Z: 19 31.614 2.159 0.780 0.855 1.000 0.778 CA 1.432 19 residues pruned to eliminate duplicates Z: 6 3.972 1.617 0.347 0.324 0.800 0.400 O 1.238 6 residues pruned to eliminate duplicates Z: 19 11.142 1.850 0.585 0.443 0.722 0.444 CB 1.315 19 residues pruned to eliminate duplicates Z: 47 38.213 2.124 0.717 0.653 0.935 0.783 CB 1.433 58 residues pruned to eliminate duplicates Z: 30 34.685 2.204 0.653 0.595 0.966 0.759 CA 1.673 30 residues pruned to eliminate duplicates Z: 11 20.851 1.887 0.798 0.806 1.000 0.700 CA 1.488 Z: 14 20.163 1.912 0.716 0.867 0.923 0.538 CB 1.351 14 residues pruned to eliminate duplicates Z: 37 35.361 2.109 0.631 0.721 0.917 0.861 CB 1.531 48 residues pruned to eliminate duplicates Z: 17 34.293 2.077 1.031 0.904 0.938 0.500 CA 1.544 Z: 14 21.884 1.907 0.508 0.926 1.000 0.846 CA 1.480 14 residues pruned to eliminate duplicates Z: 11 24.785 2.014 0.882 0.924 1.000 0.900 CB 1.452 Z: 13 14.314 2.092 0.401 0.462 0.917 0.833 CA 1.599 13 residues pruned to eliminate duplicates Z: 12 15.936 1.867 0.357 0.833 1.000 0.727 CA 1.423 12 residues pruned to eliminate duplicates Z: 12 11.322 1.835 0.405 0.623 0.909 0.909 CB 1.297 Z: 34 50.111 2.228 1.035 0.697 0.970 0.758 CB 1.657 32 residues pruned to eliminate duplicates Z: 9 7.045 1.603 0.856 0.571 0.750 0.750 CB 1.042 9 residues pruned to eliminate duplicates Z: 10 10.880 2.038 0.044 0.836 0.889 0.778 CB 1.435 10 residues pruned to eliminate duplicates Z: 11 13.952 2.026 0.121 0.857 1.000 0.900 CB 1.432 11 residues pruned to eliminate duplicates Z: 7 4.173 1.998 0.214 0.423 0.667 0.500 CB 1.142 Z: 10 15.712 2.033 0.161 0.914 1.000 1.000 CA 1.570 10 residues pruned to eliminate duplicates Z: 11 16.766 2.014 0.405 0.855 1.000 0.500 CB 1.383 11 residues pruned to eliminate duplicates Z: 6 4.593 1.931 -0.177 0.591 0.800 0.600 N 1.480 Z: 11 7.744 1.597 0.447 0.571 0.900 0.500 CB 1.099 10 residues pruned to eliminate duplicates Z: 10 6.288 1.877 -0.052 0.441 0.778 0.444 CB 1.609 16 residues pruned to eliminate duplicates Z: 7 2.433 1.412 0.571 0.409 0.833 0.333 CB 0.591 Z: 35 37.251 2.069 0.806 0.769 0.971 0.794 CB 1.387 63 residues pruned to eliminate duplicates Z: 32 37.871 2.196 0.684 0.707 0.903 0.613 CB 1.687 32 residues pruned to eliminate duplicates Z: 8 6.266 1.604 0.839 0.534 1.000 0.857 CB 0.776 6 1.683 1.492 0.283 0.138 0.800 0.400 O 0.770 ? Z: 33 41.522 2.184 0.832 0.651 0.938 0.656 CB 1.700 33 residues pruned to eliminate duplicates Z: 37 31.053 2.078 0.419 0.678 0.972 0.667 CB 1.533 37 residues pruned to eliminate duplicates Z: 20 11.126 1.755 0.357 0.458 0.895 0.526 CB 1.251 Z: 10 14.764 2.002 0.443 0.859 0.889 0.556 CB 1.410 10 residues pruned to eliminate duplicates Z: 13 24.110 2.024 0.779 0.922 1.000 0.833 CB 1.359 13 residues pruned to eliminate duplicates Z: 6 5.650 1.744 0.466 0.746 0.800 0.600 CB 0.991 6 residues pruned to eliminate duplicates Z: 11 16.822 1.940 0.371 0.915 1.000 0.800 CA 1.414 Z: 6 3.824 1.705 0.221 0.285 0.800 0.600 N 1.308 6 residues pruned to eliminate duplicates Z: 6 9.494 1.948 0.987 0.857 1.000 0.800 CB 0.808 6 residues pruned to eliminate duplicates Z: 32 47.446 2.273 0.926 0.710 0.935 0.677 CA 1.719 32 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 3.852 1.535 0.919 0.411 0.600 0.600 CB 1.070 6 residues pruned to eliminate duplicates Z: 38 29.685 2.063 0.443 0.655 0.973 0.838 CB 1.459 38 residues pruned to eliminate duplicates Z: 26 24.578 2.093 0.605 0.538 0.960 0.680 CB 1.468 26 residues pruned to eliminate duplicates Z: 38 29.272 2.062 0.429 0.643 0.973 0.757 CB 1.469 38 residues pruned to eliminate duplicates Z: 26 23.744 2.073 0.541 0.500 1.000 0.680 CB 1.487 26 residues pruned to eliminate duplicates Z: 37 29.979 2.102 0.409 0.653 0.944 0.722 CB 1.549 37 residues pruned to eliminate duplicates Z: 27 22.186 2.069 0.541 0.491 0.962 0.654 CB 1.432 27 residues pruned to eliminate duplicates Z: 27 24.342 2.066 0.563 0.533 1.000 0.654 CB 1.431 27 residues pruned to eliminate duplicates Z: 47 32.935 2.021 0.475 0.611 1.000 0.739 CB 1.467 48 residues pruned to eliminate duplicates Z: 11 16.281 2.038 0.371 0.854 1.000 0.800 CB 1.360 11 residues pruned to eliminate duplicates Z: 31 28.820 2.099 0.476 0.672 0.967 0.800 CB 1.500 31 residues pruned to eliminate duplicates Z: 35 23.396 2.026 0.398 0.543 0.971 0.618 CB 1.400 35 residues pruned to eliminate duplicates Z: 27 22.205 2.019 0.635 0.521 0.962 0.577 CB 1.343 27 residues pruned to eliminate duplicates Z: 27 24.580 2.077 0.672 0.525 0.962 0.692 CB 1.407 27 residues pruned to eliminate duplicates Z: 36 34.835 2.098 0.537 0.681 1.000 0.714 CB 1.546 36 residues pruned to eliminate duplicates Z: 11 17.092 2.042 0.407 0.809 1.000 0.600 CB 1.438 11 residues pruned to eliminate duplicates Z: 35 25.465 2.062 0.514 0.542 0.941 0.618 CB 1.426 35 residues pruned to eliminate duplicates Z: 24 28.283 2.115 0.755 0.596 1.000 0.652 CB 1.449 24 residues pruned to eliminate duplicates Z: 47 40.423 2.182 0.698 0.570 0.913 0.652 CB 1.647 47 residues pruned to eliminate duplicates Z: 58 43.441 2.119 0.698 0.594 0.930 0.772 CB 1.572 58 residues pruned to eliminate duplicates Z: 6 7.774 1.776 0.593 0.452 1.000 0.600 CA 1.291 6 residues pruned to eliminate duplicates Z: 43 44.059 2.277 0.642 0.640 0.905 0.810 CB 1.763 43 residues pruned to eliminate duplicates Z: 44 45.066 2.249 0.658 0.623 0.953 0.744 CB 1.721 44 residues pruned to eliminate duplicates Z: 9 14.325 2.042 0.368 0.608 1.000 0.875 CB 1.636 9 residues pruned to eliminate duplicates Z: 13 15.643 1.929 0.486 0.503 1.000 0.667 N 1.571 13 residues pruned to eliminate duplicates Z: 44 42.931 2.228 0.649 0.611 0.930 0.674 CB 1.725 44 residues pruned to eliminate duplicates Z: 44 45.089 2.248 0.754 0.628 0.930 0.744 CB 1.662 44 residues pruned to eliminate duplicates Z: 21 35.721 2.268 0.579 0.839 1.000 0.850 CA 1.667 21 residues pruned to eliminate duplicates Z: 32 45.939 2.279 0.803 0.687 0.968 0.806 CB 1.747 32 residues pruned to eliminate duplicates Z: 31 47.785 2.323 0.806 0.702 0.967 0.833 CA 1.789 31 residues pruned to eliminate duplicates Z: 39 39.854 2.283 0.642 0.637 0.895 0.842 CB 1.695 39 residues pruned to eliminate duplicates Z: 46 37.577 2.179 0.656 0.561 0.911 0.689 CB 1.606 46 residues pruned to eliminate duplicates Z: 38 48.654 2.241 0.872 0.704 0.946 0.757 CB 1.674 38 residues pruned to eliminate duplicates Z: 46 38.898 2.174 0.789 0.577 0.844 0.667 CB 1.639 46 residues pruned to eliminate duplicates Z: 45 44.992 2.219 0.687 0.628 0.932 0.682 CB 1.723 45 residues pruned to eliminate duplicates Z: 44 50.237 2.264 0.782 0.671 0.953 0.791 CB 1.701 44 residues pruned to eliminate duplicates Z: 46 46.756 2.210 0.673 0.634 0.956 0.756 CB 1.740 46 residues pruned to eliminate duplicates Z: 31 46.935 2.301 0.847 0.695 0.967 0.733 CB 1.746 31 residues pruned to eliminate duplicates Z: 20 44.619 2.270 0.974 0.904 1.000 0.789 CA 1.627 20 residues pruned to eliminate duplicates Z: 31 47.276 2.288 0.818 0.703 0.967 0.767 CB 1.785 31 residues pruned to eliminate duplicates Z: 31 48.687 2.288 0.928 0.689 0.967 0.633 CA 1.753 31 residues pruned to eliminate duplicates Z: 45 41.824 2.165 0.776 0.599 0.909 0.727 CB 1.642 62 residues pruned to eliminate duplicates Z: 20 41.159 2.258 0.903 0.897 1.000 0.789 CA 1.573 20 residues pruned to eliminate duplicates Z: 49 43.237 2.163 0.780 0.571 0.917 0.729 CB 1.652 49 residues pruned to eliminate duplicates Z: 44 46.146 2.242 0.714 0.639 0.953 0.674 CB 1.686 44 residues pruned to eliminate duplicates Z: 38 48.688 2.275 0.872 0.670 0.919 0.514 CB 1.749 38 residues pruned to eliminate duplicates Z: 31 47.652 2.308 0.810 0.700 0.967 0.767 CB 1.796 31 residues pruned to eliminate duplicates Z: 38 46.292 2.282 0.771 0.677 0.919 0.757 CB 1.742 38 residues pruned to eliminate duplicates Z: 44 47.102 2.250 0.717 0.640 0.930 0.721 CB 1.752 44 residues pruned to eliminate duplicates Z: 54 37.728 2.165 0.724 0.524 0.906 0.679 CB 1.498 54 residues pruned to eliminate duplicates Z: 38 43.598 2.290 0.741 0.658 0.892 0.595 CB 1.740 38 residues pruned to eliminate duplicates Z: 44 45.829 2.262 0.738 0.629 0.930 0.698 CB 1.693 44 residues pruned to eliminate duplicates Z: 38 43.998 2.293 0.670 0.667 0.919 0.730 CB 1.763 38 residues pruned to eliminate duplicates Z: 54 42.824 2.199 0.711 0.540 0.962 0.623 CB 1.562 54 residues pruned to eliminate duplicates Z: 49 39.360 2.177 0.650 0.577 0.896 0.667 CB 1.640 49 residues pruned to eliminate duplicates Z: 46 43.680 2.237 0.704 0.592 0.911 0.556 CB 1.717 46 residues pruned to eliminate duplicates Z: 37 31.901 2.102 0.494 0.666 0.972 0.694 CB 1.493 37 residues pruned to eliminate duplicates Z: 37 30.727 2.062 0.650 0.632 0.917 0.556 CB 1.451 37 residues pruned to eliminate duplicates Z: 38 32.828 2.057 0.561 0.647 1.000 0.514 CB 1.465 38 residues pruned to eliminate duplicates Z: 47 32.268 2.005 0.567 0.586 0.978 0.587 CB 1.426 47 residues pruned to eliminate duplicates Z: 36 34.040 2.096 0.546 0.685 1.000 0.714 CB 1.499 36 residues pruned to eliminate duplicates Z: 38 31.326 2.050 0.601 0.674 0.946 0.568 CB 1.413 38 residues pruned to eliminate duplicates Z: 37 33.784 2.086 0.582 0.641 1.000 0.611 CB 1.495 37 residues pruned to eliminate duplicates Z: 48 32.030 2.070 0.530 0.588 0.957 0.660 CB 1.415 59 residues pruned to eliminate duplicates Z: 71 45.817 2.150 0.718 0.605 0.914 0.686 CB 1.468 109 residues pruned to eliminate duplicates Z: 7 5.723 1.722 0.788 0.354 1.000 0.500 CA 0.889 7 residues pruned to eliminate duplicates Z: 73 41.209 2.138 0.630 0.583 0.875 0.667 CB 1.471 75 residues pruned to eliminate duplicates Z: 6 3.812 1.618 1.174 0.291 0.800 0.600 CB 0.766 6 residues pruned to eliminate duplicates Z: 37 40.144 2.116 0.734 0.714 1.000 0.806 CB 1.503 37 residues pruned to eliminate duplicates Z: 51 33.467 2.012 0.650 0.575 0.940 0.680 CB 1.410 51 residues pruned to eliminate duplicates Z: 38 37.604 2.073 0.751 0.679 1.000 0.811 CB 1.444 38 residues pruned to eliminate duplicates Z: 38 34.187 2.080 0.613 0.678 0.946 0.730 CB 1.502 38 residues pruned to eliminate duplicates Z: 36 32.137 2.070 0.713 0.649 0.943 0.657 CB 1.414 36 residues pruned to eliminate duplicates Z: 36 36.231 2.141 0.634 0.728 0.971 0.829 CB 1.466 36 residues pruned to eliminate duplicates Z: 49 30.431 2.052 0.466 0.608 0.917 0.708 CB 1.437 49 residues pruned to eliminate duplicates Z: 37 34.727 2.114 0.524 0.695 1.000 0.806 CB 1.504 37 residues pruned to eliminate duplicates Z: 38 31.451 2.066 0.530 0.682 0.973 0.784 CB 1.422 38 residues pruned to eliminate duplicates Z: 38 29.569 2.047 0.468 0.680 0.973 0.784 CB 1.408 38 residues pruned to eliminate duplicates Z: 37 34.940 2.106 0.543 0.667 1.000 0.861 CB 1.536 37 residues pruned to eliminate duplicates Z: 50 33.012 2.006 0.701 0.570 0.898 0.694 CB 1.438 48 residues pruned to eliminate duplicates Z: 16 33.243 2.196 0.626 0.937 1.000 0.800 CA 1.673 16 residues pruned to eliminate duplicates Z: 48 36.666 2.096 0.742 0.627 0.894 0.702 CB 1.455 48 residues pruned to eliminate duplicates Z: 73 48.972 2.116 0.730 0.614 0.917 0.708 CB 1.544 72 residues pruned to eliminate duplicates Z: 16 39.604 2.147 0.947 0.944 1.000 0.667 CA 1.693 16 residues pruned to eliminate duplicates Z: 35 40.728 2.119 0.810 0.709 1.000 0.824 CB 1.507 37 residues pruned to eliminate duplicates Z: 16 39.940 2.232 0.921 0.939 1.000 0.733 CA 1.671 16 residues pruned to eliminate duplicates Z: 49 35.582 2.068 0.653 0.597 0.958 0.750 CB 1.429 49 residues pruned to eliminate duplicates Z: 48 35.952 2.074 0.695 0.625 0.915 0.809 CB 1.450 48 residues pruned to eliminate duplicates Z: 40 28.564 2.027 0.548 0.638 0.846 0.641 CB 1.513 40 residues pruned to eliminate duplicates Z: 50 31.863 2.038 0.492 0.603 0.959 0.735 CB 1.416 50 residues pruned to eliminate duplicates Z: 51 30.569 1.977 0.580 0.588 0.920 0.660 CB 1.382 51 residues pruned to eliminate duplicates Z: 73 50.014 2.140 0.675 0.605 0.958 0.722 CB 1.554 73 residues pruned to eliminate duplicates Z: 15 37.433 2.205 0.908 0.943 1.000 0.500 CA 1.648 15 residues pruned to eliminate duplicates Z: 75 46.466 2.098 0.683 0.583 0.959 0.730 CB 1.472 75 residues pruned to eliminate duplicates Z: 48 31.808 2.064 0.537 0.628 0.915 0.681 CB 1.417 48 residues pruned to eliminate duplicates Z: 51 29.232 2.026 0.408 0.602 0.920 0.760 CB 1.429 51 residues pruned to eliminate duplicates Z: 47 30.314 2.098 0.438 0.635 0.913 0.717 CB 1.430 47 residues pruned to eliminate duplicates Z: 74 43.616 2.125 0.567 0.588 0.918 0.740 CB 1.536 72 residues pruned to eliminate duplicates Z: 6 3.211 1.621 0.135 0.319 0.800 0.400 CA 1.190 6 residues pruned to eliminate duplicates Z: 47 32.181 2.122 0.419 0.616 0.935 0.696 CB 1.510 47 residues pruned to eliminate duplicates Z: 8 5.530 2.003 0.671 0.386 0.571 0.429 CB 1.235 8 residues pruned to eliminate duplicates Z: 9 8.191 1.998 0.612 0.372 0.750 0.500 CB 1.375 9 residues pruned to eliminate duplicates Z: 35 22.596 2.120 0.570 0.447 0.824 0.618 CB 1.493 35 residues pruned to eliminate duplicates Z: 49 32.452 2.071 0.494 0.621 0.958 0.812 CB 1.410 49 residues pruned to eliminate duplicates Z: 29 24.925 2.172 0.631 0.479 0.857 0.571 CB 1.584 29 residues pruned to eliminate duplicates Z: 38 21.426 2.032 0.678 0.397 0.784 0.541 CB 1.469 38 residues pruned to eliminate duplicates Z: 73 41.940 2.126 0.591 0.561 0.917 0.667 CB 1.503 73 residues pruned to eliminate duplicates Z: 31 26.780 2.165 0.651 0.458 0.900 0.567 CB 1.586 31 residues pruned to eliminate duplicates Z: 37 39.356 2.167 0.840 0.625 0.944 0.611 CB 1.548 37 residues pruned to eliminate duplicates Z: 47 43.851 2.131 0.818 0.644 0.957 0.587 CB 1.525 47 residues pruned to eliminate duplicates Z: 28 27.255 2.063 0.754 0.723 0.889 0.444 CB 1.333 28 residues pruned to eliminate duplicates Z: 34 47.827 2.251 0.887 0.680 1.000 0.576 CA 1.661 34 residues pruned to eliminate duplicates Z: 34 21.799 2.024 0.672 0.374 0.879 0.515 CB 1.460 34 residues pruned to eliminate duplicates Z: 35 41.334 2.224 0.796 0.672 0.941 0.588 CB 1.609 35 residues pruned to eliminate duplicates Z: 33 45.501 2.235 0.908 0.679 0.969 0.625 CA 1.651 34 residues pruned to eliminate duplicates Z: 19 37.070 2.283 0.990 0.826 0.944 0.556 CA 1.536 19 residues pruned to eliminate duplicates Z: 25 36.686 2.124 0.978 0.728 0.958 0.625 CB 1.515 25 residues pruned to eliminate duplicates Z: 34 43.007 2.248 0.869 0.661 0.939 0.667 CA 1.633 34 residues pruned to eliminate duplicates Z: 34 45.439 2.239 0.986 0.680 0.939 0.727 CA 1.606 34 residues pruned to eliminate duplicates Z: 6 7.914 1.969 0.616 0.447 1.000 0.800 CA 1.174 6 residues pruned to eliminate duplicates Z: 37 37.788 2.171 0.754 0.619 0.972 0.722 CB 1.520 35 residues pruned to eliminate duplicates Z: 7 7.976 1.685 0.732 0.422 1.000 0.500 CA 1.211 7 residues pruned to eliminate duplicates Z: 40 39.539 2.113 0.885 0.618 0.897 0.692 CB 1.583 36 residues pruned to eliminate duplicates 6 1.913 1.284 -0.015 0.370 0.800 0.800 CB 0.973 ? 140 residues left after pruning, divided into chains as follows: A: 10 B: 10 C: 47 D: 73 CC for partial structure against native data = 25.51 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.297, Contrast = 0.486, Connect. = 0.761 for dens.mod. cycle 1 = 0.296, Contrast = 0.560, Connect. = 0.785 for dens.mod. cycle 2 = 0.297, Contrast = 0.667, Connect. = 0.816 for dens.mod. cycle 3 = 0.296, Contrast = 0.684, Connect. = 0.820 for dens.mod. cycle 4 = 0.297, Contrast = 0.698, Connect. = 0.823 for dens.mod. cycle 5 = 0.296, Contrast = 0.705, Connect. = 0.825 for dens.mod. cycle 6 = 0.297, Contrast = 0.711, Connect. = 0.827 for dens.mod. cycle 7 = 0.297, Contrast = 0.715, Connect. = 0.829 for dens.mod. cycle 8 = 0.296, Contrast = 0.717, Connect. = 0.829 for dens.mod. cycle 9 = 0.297, Contrast = 0.719, Connect. = 0.830 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1053 peaks > 0.5 sigma used to seed fragment search Space for about 292 unique residues taking solvent into account 200 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 32.275 2.127 0.923 0.857 0.941 0.529 CA 1.498 B: 17 36.975 2.203 1.049 0.910 0.938 0.688 CA 1.550 18 residues pruned to eliminate duplicates C: 34 49.824 2.256 0.917 0.710 1.000 0.606 CA 1.657 17 residues pruned to eliminate duplicates D: 18 45.088 2.195 1.104 0.945 1.000 0.529 CA 1.638 18 residues pruned to eliminate duplicates E: 19 35.165 2.165 1.013 0.898 0.889 0.444 CA 1.531 19 residues pruned to eliminate duplicates F: 15 34.781 2.216 0.640 0.936 1.000 0.643 CA 1.780 G: 16 32.908 2.174 0.599 0.949 1.000 0.667 CA 1.687 15 residues pruned to eliminate duplicates H: 47 31.869 2.059 0.506 0.559 0.957 0.609 CB 1.496 I: 19 34.816 2.229 1.000 0.852 0.889 0.667 CA 1.531 19 residues pruned to eliminate duplicates J: 18 34.937 2.110 1.160 0.781 0.941 0.471 CA 1.541 18 residues pruned to eliminate duplicates K: 16 33.298 2.207 0.565 0.930 1.000 0.733 CA 1.741 16 residues pruned to eliminate duplicates L: 17 25.601 2.116 0.335 0.910 0.938 0.812 CA 1.713 17 residues pruned to eliminate duplicates M: 36 27.683 2.085 0.561 0.644 0.914 0.714 CB 1.375 28 residues pruned to eliminate duplicates N: 81 52.095 2.142 0.697 0.563 0.925 0.700 CB 1.630 49 residues pruned to eliminate duplicates O: 34 41.878 2.244 0.840 0.677 0.909 0.667 CA 1.651 34 residues pruned to eliminate duplicates P: 20 27.604 2.009 0.925 0.744 0.947 0.316 CB 1.389 20 residues pruned to eliminate duplicates Q: 15 19.496 2.064 0.336 0.872 0.857 0.500 CA 1.608 15 residues pruned to eliminate duplicates R: 14 13.943 1.845 0.484 0.440 1.000 0.462 CB 1.502 16 residues pruned to eliminate duplicates S: 17 27.397 2.070 0.529 0.921 0.938 0.875 CA 1.624 17 residues pruned to eliminate duplicates T: 11 15.638 1.962 0.431 0.615 1.000 0.700 CB 1.580 U: 12 13.318 1.993 0.402 0.505 1.000 0.636 CB 1.430 12 residues pruned to eliminate duplicates V: 74 46.967 2.190 0.564 0.565 0.918 0.726 CB 1.641 74 residues pruned to eliminate duplicates W: 7 13.664 2.072 0.315 0.756 1.000 1.000 CB 1.631 7 residues pruned to eliminate duplicates X: 35 45.615 2.211 0.890 0.666 0.971 0.706 CB 1.654 35 residues pruned to eliminate duplicates Y: 15 33.374 2.074 0.779 0.939 1.000 0.643 N 1.679 15 residues pruned to eliminate duplicates Z: 20 31.849 2.126 1.153 0.807 0.789 0.526 CA 1.548 20 residues pruned to eliminate duplicates Z: 8 5.147 1.825 0.263 0.537 0.857 0.429 CB 0.950 8 residues pruned to eliminate duplicates Z: 35 45.477 2.243 0.877 0.662 0.941 0.706 CB 1.694 35 residues pruned to eliminate duplicates Z: 16 24.703 2.040 0.607 0.858 0.933 0.933 CA 1.535 16 residues pruned to eliminate duplicates Z: 14 24.428 1.987 0.659 0.928 0.923 0.692 CB 1.560 14 residues pruned to eliminate duplicates Z: 14 15.823 2.004 0.278 0.923 0.846 0.615 CA 1.424 14 residues pruned to eliminate duplicates Z: 12 21.531 1.891 0.737 0.857 1.000 0.545 N 1.457 12 residues pruned to eliminate duplicates Z: 20 34.351 2.111 0.925 0.841 0.947 0.526 CA 1.526 20 residues pruned to eliminate duplicates Z: 48 29.399 2.061 0.407 0.561 0.936 0.596 CB 1.488 48 residues pruned to eliminate duplicates Z: 12 18.318 1.888 0.712 0.894 0.909 0.727 CA 1.349 12 residues pruned to eliminate duplicates Z: 35 45.035 2.227 0.940 0.682 0.941 0.676 CA 1.607 35 residues pruned to eliminate duplicates Z: 34 23.964 2.084 0.631 0.418 0.818 0.424 CB 1.634 34 residues pruned to eliminate duplicates Z: 11 13.710 1.931 0.126 0.861 1.000 0.900 CA 1.465 11 residues pruned to eliminate duplicates Z: 17 32.911 2.154 0.639 0.934 0.938 0.812 CA 1.734 17 residues pruned to eliminate duplicates Z: 32 27.678 2.198 0.622 0.469 0.903 0.613 CB 1.593 32 residues pruned to eliminate duplicates Z: 11 23.048 2.020 0.776 0.905 1.000 0.800 CA 1.446 11 residues pruned to eliminate duplicates Z: 11 16.971 1.947 0.862 0.661 0.900 0.900 CB 1.417 11 residues pruned to eliminate duplicates Z: 19 16.285 2.011 0.690 0.535 0.778 0.611 CB 1.403 10 residues pruned to eliminate duplicates Z: 13 16.119 2.005 0.630 0.518 1.000 0.500 CB 1.398 13 residues pruned to eliminate duplicates Z: 13 21.584 2.099 0.715 0.910 0.833 0.417 CB 1.473 13 residues pruned to eliminate duplicates Z: 12 14.882 1.884 0.456 0.818 0.909 0.545 CB 1.366 12 residues pruned to eliminate duplicates Z: 9 18.740 2.190 0.291 0.912 1.000 0.750 CA 1.659 9 residues pruned to eliminate duplicates Z: 57 35.819 2.076 0.477 0.574 0.929 0.696 CB 1.566 57 residues pruned to eliminate duplicates Z: 18 34.779 2.101 0.728 0.890 1.000 0.647 CB 1.672 18 residues pruned to eliminate duplicates Z: 14 18.872 1.984 0.266 0.943 1.000 0.769 CA 1.444 14 residues pruned to eliminate duplicates Z: 10 9.853 1.790 0.549 0.468 0.889 0.444 CA 1.377 10 residues pruned to eliminate duplicates Z: 7 8.944 2.056 0.130 0.666 0.833 0.500 C 1.618 Z: 48 34.203 2.013 0.620 0.618 0.936 0.596 CB 1.461 47 residues pruned to eliminate duplicates Z: 10 12.477 1.759 0.784 0.563 0.889 0.778 N 1.402 9 residues pruned to eliminate duplicates Z: 11 15.985 1.929 0.434 0.876 0.900 0.500 CB 1.475 11 residues pruned to eliminate duplicates Z: 43 30.762 1.907 0.636 0.634 0.952 0.714 CA 1.409 12 residues pruned to eliminate duplicates Z: 10 11.829 2.007 0.152 0.842 0.889 0.667 CB 1.429 10 residues pruned to eliminate duplicates Z: 19 25.522 1.857 0.872 0.937 1.000 0.333 CA 1.205 19 residues pruned to eliminate duplicates Z: 33 25.737 2.155 0.623 0.418 0.875 0.469 CB 1.620 33 residues pruned to eliminate duplicates Z: 48 38.504 2.111 0.683 0.593 0.957 0.660 CB 1.511 48 residues pruned to eliminate duplicates Z: 15 33.703 2.166 0.770 0.924 1.000 0.857 CB 1.650 15 residues pruned to eliminate duplicates Z: 10 24.693 2.098 0.816 0.807 1.000 1.000 CB 1.653 10 residues pruned to eliminate duplicates Z: 15 16.080 1.922 0.269 0.863 0.929 0.643 CA 1.392 15 residues pruned to eliminate duplicates Z: 7 5.415 2.016 0.176 0.403 0.833 0.500 CB 1.240 7 residues pruned to eliminate duplicates Z: 47 38.137 2.072 0.639 0.580 0.957 0.587 CB 1.603 47 residues pruned to eliminate duplicates Z: 20 20.707 1.806 0.603 0.924 1.000 0.842 CA 1.152 20 residues pruned to eliminate duplicates Z: 13 7.999 1.847 0.422 0.381 0.750 0.500 CB 1.331 13 residues pruned to eliminate duplicates Z: 12 15.168 1.908 0.595 0.873 0.818 0.636 CA 1.337 12 residues pruned to eliminate duplicates Z: 47 34.495 2.072 0.722 0.589 0.848 0.543 CB 1.544 47 residues pruned to eliminate duplicates Z: 45 35.011 2.112 0.484 0.596 0.977 0.727 CB 1.572 45 residues pruned to eliminate duplicates Z: 73 51.425 2.215 0.586 0.593 0.931 0.694 CB 1.696 73 residues pruned to eliminate duplicates Z: 15 16.070 1.975 0.520 0.490 1.000 0.571 CB 1.446 15 residues pruned to eliminate duplicates Z: 26 22.904 2.024 0.550 0.531 0.920 0.600 CB 1.539 26 residues pruned to eliminate duplicates Z: 13 15.414 2.080 0.107 0.867 0.917 0.667 CA 1.542 13 residues pruned to eliminate duplicates Z: 11 15.161 2.049 0.138 0.856 1.000 0.800 CA 1.516 11 residues pruned to eliminate duplicates Z: 34 37.976 2.257 0.655 0.661 0.909 0.667 CA 1.677 34 residues pruned to eliminate duplicates Z: 19 24.773 1.878 0.796 0.927 1.000 0.556 CA 1.214 19 residues pruned to eliminate duplicates Z: 10 16.335 2.040 0.274 0.849 1.000 0.889 CA 1.553 10 residues pruned to eliminate duplicates Z: 45 32.370 2.106 0.472 0.591 0.932 0.750 CB 1.549 45 residues pruned to eliminate duplicates Z: 25 22.667 1.996 0.614 0.609 0.917 0.708 CB 1.413 25 residues pruned to eliminate duplicates Z: 15 17.082 1.887 0.211 0.916 1.000 0.786 CA 1.411 15 residues pruned to eliminate duplicates Z: 6 14.803 1.820 1.015 0.702 1.000 0.800 CA 1.502 7 residues pruned to eliminate duplicates Z: 20 22.915 1.889 0.688 0.873 1.000 0.789 CA 1.201 20 residues pruned to eliminate duplicates Z: 10 8.835 1.960 0.272 0.482 0.778 0.556 CB 1.547 10 residues pruned to eliminate duplicates Z: 18 30.835 1.937 0.878 0.935 1.000 0.706 CA 1.433 18 residues pruned to eliminate duplicates Z: 19 34.836 2.212 0.776 0.889 1.000 0.611 CA 1.505 19 residues pruned to eliminate duplicates Z: 47 34.029 2.068 0.614 0.606 0.891 0.522 CB 1.525 47 residues pruned to eliminate duplicates Z: 11 23.749 2.026 0.964 0.736 1.000 0.900 CA 1.527 11 residues pruned to eliminate duplicates Z: 37 32.000 1.942 0.656 0.664 0.944 0.833 CA 1.509 38 residues pruned to eliminate duplicates Z: 10 22.594 2.054 0.598 0.916 1.000 1.000 CB 1.620 10 residues pruned to eliminate duplicates Z: 20 21.266 1.869 0.523 0.920 1.000 0.895 CA 1.207 20 residues pruned to eliminate duplicates Z: 12 14.760 1.877 0.488 0.831 1.000 0.636 CA 1.197 12 residues pruned to eliminate duplicates Z: 11 22.498 2.030 0.637 0.927 1.000 0.900 CA 1.501 11 residues pruned to eliminate duplicates Z: 12 20.635 2.139 0.412 0.924 0.909 0.545 CB 1.591 12 residues pruned to eliminate duplicates Z: 8 2.809 1.818 0.608 0.212 0.429 0.286 CB 1.190 Z: 10 7.568 1.729 0.711 0.442 0.889 0.667 CB 1.018 10 residues pruned to eliminate duplicates Z: 19 33.795 2.124 0.827 0.868 0.944 0.667 CB 1.589 19 residues pruned to eliminate duplicates Z: 11 14.081 1.920 0.168 0.821 1.000 0.900 N 1.502 11 residues pruned to eliminate duplicates Z: 51 37.141 2.082 0.569 0.616 0.920 0.680 CB 1.565 51 residues pruned to eliminate duplicates Z: 30 30.481 1.908 0.800 0.691 0.966 0.655 CA 1.434 30 residues pruned to eliminate duplicates Z: 7 4.464 1.832 0.412 0.626 1.000 0.833 CB 0.626 Z: 34 23.060 1.924 0.474 0.623 0.879 0.697 CA 1.434 34 residues pruned to eliminate duplicates Z: 17 36.427 2.159 1.057 0.859 0.938 0.438 CB 1.609 17 residues pruned to eliminate duplicates Z: 45 32.468 2.049 0.420 0.656 1.000 0.750 CB 1.455 45 residues pruned to eliminate duplicates Z: 7 7.828 1.973 0.142 0.513 0.833 0.500 C 1.681 7 residues pruned to eliminate duplicates Z: 31 26.411 1.844 0.721 0.681 0.933 0.733 CA 1.379 31 residues pruned to eliminate duplicates Z: 19 22.102 1.876 0.541 0.922 1.000 0.889 CA 1.268 19 residues pruned to eliminate duplicates Z: 48 37.495 2.116 0.469 0.668 0.957 0.638 CB 1.574 48 residues pruned to eliminate duplicates Z: 6 8.079 2.090 0.260 0.592 0.800 0.600 N 1.569 6 residues pruned to eliminate duplicates Z: 17 19.338 1.947 0.404 0.952 0.938 0.938 CA 1.299 17 residues pruned to eliminate duplicates Z: 15 20.560 2.083 0.422 0.815 0.857 0.643 CB 1.646 15 residues pruned to eliminate duplicates Z: 22 19.197 1.766 0.462 0.898 1.000 0.714 CA 1.161 22 residues pruned to eliminate duplicates Z: 9 8.405 1.983 0.066 0.590 0.875 0.625 CB 1.473 Z: 46 38.648 2.057 0.616 0.629 0.978 0.711 CB 1.569 46 residues pruned to eliminate duplicates Z: 14 24.855 2.076 0.699 0.919 0.923 0.538 CB 1.492 14 residues pruned to eliminate duplicates Z: 20 27.153 2.057 0.579 0.812 1.000 0.789 CA 1.462 20 residues pruned to eliminate duplicates Z: 37 38.986 2.140 0.555 0.720 0.972 0.778 CB 1.647 37 residues pruned to eliminate duplicates Z: 18 27.555 1.878 0.992 0.923 0.941 0.706 CA 1.334 18 residues pruned to eliminate duplicates Z: 20 23.700 1.885 0.750 0.880 1.000 0.789 CA 1.194 20 residues pruned to eliminate duplicates Z: 9 11.595 1.820 0.687 0.493 1.000 1.000 CA 1.345 9 residues pruned to eliminate duplicates Z: 74 52.166 2.193 0.638 0.596 0.932 0.712 CB 1.666 74 residues pruned to eliminate duplicates Z: 12 14.825 1.796 0.421 0.834 1.000 0.909 CA 1.313 12 residues pruned to eliminate duplicates Z: 22 23.917 2.004 0.674 0.797 0.952 0.762 CA 1.259 22 residues pruned to eliminate duplicates Z: 15 9.575 1.843 0.245 0.323 0.929 0.429 CB 1.460 15 residues pruned to eliminate duplicates Z: 20 30.621 2.176 0.789 0.844 0.895 0.684 CA 1.501 20 residues pruned to eliminate duplicates Z: 42 23.096 1.944 0.524 0.460 0.927 0.634 CB 1.369 42 residues pruned to eliminate duplicates Z: 10 16.167 2.020 0.289 0.923 1.000 0.778 CB 1.455 10 residues pruned to eliminate duplicates Z: 6 4.805 1.468 0.563 0.755 1.000 0.600 CB 0.746 6 residues pruned to eliminate duplicates 6 1.564 1.521 0.797 0.299 0.400 0.400 CA 0.801 ? Z: 35 26.910 2.003 0.286 0.687 0.941 0.647 CB 1.604 35 residues pruned to eliminate duplicates Z: 6 2.523 1.371 0.439 0.428 0.800 0.600 CB 0.771 6 residues pruned to eliminate duplicates Z: 20 24.575 2.065 0.598 0.815 0.895 0.579 CA 1.452 20 residues pruned to eliminate duplicates Z: 11 14.371 1.952 0.354 0.859 1.000 0.500 CA 1.265 11 residues pruned to eliminate duplicates Z: 10 12.678 2.013 0.129 0.850 1.000 0.667 CA 1.377 10 residues pruned to eliminate duplicates Z: 77 46.568 2.149 0.550 0.581 0.882 0.645 CB 1.684 77 residues pruned to eliminate duplicates Z: 11 14.558 1.949 0.266 0.897 1.000 0.500 CB 1.335 11 residues pruned to eliminate duplicates Z: 48 40.679 2.144 0.590 0.635 0.957 0.660 CB 1.602 48 residues pruned to eliminate duplicates Z: 38 25.713 2.147 0.502 0.467 0.865 0.541 CB 1.567 38 residues pruned to eliminate duplicates Z: 35 20.586 1.926 0.305 0.541 0.941 0.618 CB 1.434 33 residues pruned to eliminate duplicates Z: 19 27.716 1.892 0.905 0.939 1.000 0.833 CA 1.260 19 residues pruned to eliminate duplicates Z: 6 3.769 1.904 0.048 0.502 0.800 0.600 CB 1.053 6 residues pruned to eliminate duplicates Z: 6 3.162 1.316 0.041 0.814 1.000 0.600 CB 0.786 Z: 16 13.491 1.854 0.553 0.469 0.800 0.667 CB 1.560 15 residues pruned to eliminate duplicates Z: 9 9.511 1.995 0.136 0.630 0.875 0.625 CB 1.500 9 residues pruned to eliminate duplicates Z: 32 29.325 1.961 0.737 0.705 0.903 0.710 CB 1.421 32 residues pruned to eliminate duplicates Z: 24 23.227 2.058 0.554 0.553 0.957 0.739 CB 1.503 24 residues pruned to eliminate duplicates Z: 10 5.128 1.809 -0.018 0.359 0.778 0.556 CB 1.440 Z: 27 25.713 2.106 0.467 0.638 0.962 0.731 CB 1.492 27 residues pruned to eliminate duplicates Z: 24 28.314 1.833 0.838 0.804 0.913 0.652 CA 1.472 24 residues pruned to eliminate duplicates Z: 9 11.521 1.972 0.239 0.516 1.000 0.750 CB 1.640 9 residues pruned to eliminate duplicates Z: 30 23.752 1.978 0.364 0.592 1.000 0.690 CB 1.498 30 residues pruned to eliminate duplicates Z: 34 41.235 2.221 0.783 0.719 0.909 0.667 CA 1.636 34 residues pruned to eliminate duplicates Z: 7 6.442 1.939 0.544 0.400 0.833 0.667 CB 1.172 7 residues pruned to eliminate duplicates Z: 12 11.007 1.820 0.241 0.857 1.000 0.727 CA 1.083 12 residues pruned to eliminate duplicates Z: 20 24.186 2.107 0.599 0.806 0.895 0.789 CA 1.410 20 residues pruned to eliminate duplicates Z: 6 5.322 1.495 0.241 0.635 1.000 0.800 CB 1.131 6 residues pruned to eliminate duplicates Z: 36 28.453 2.063 0.596 0.614 0.914 0.686 CB 1.435 36 residues pruned to eliminate duplicates Z: 36 31.786 2.215 0.600 0.490 0.886 0.600 CB 1.729 36 residues pruned to eliminate duplicates Z: 16 27.159 1.927 0.889 0.793 1.000 0.733 CA 1.490 16 residues pruned to eliminate duplicates Z: 16 38.928 2.173 0.961 0.884 1.000 0.600 CA 1.704 16 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 3.355 1.668 0.504 0.131 0.714 0.286 CB 1.121 Z: 6 2.860 1.647 0.314 0.230 0.800 0.600 CA 1.012 6 residues pruned to eliminate duplicates Z: 11 23.732 2.006 1.116 0.744 0.900 0.900 CA 1.579 11 residues pruned to eliminate duplicates Z: 10 26.722 2.152 1.039 0.741 1.000 1.000 CA 1.636 10 residues pruned to eliminate duplicates Z: 10 27.586 2.131 1.032 0.803 1.000 1.000 CA 1.629 10 residues pruned to eliminate duplicates Z: 12 14.018 1.840 0.957 0.605 0.818 0.727 CB 1.298 12 residues pruned to eliminate duplicates Z: 12 16.190 1.922 0.902 0.603 0.818 0.818 CA 1.479 12 residues pruned to eliminate duplicates Z: 10 20.596 2.095 0.701 0.717 1.000 0.889 CA 1.583 10 residues pruned to eliminate duplicates Z: 47 33.836 2.119 0.490 0.574 0.957 0.652 CB 1.538 47 residues pruned to eliminate duplicates Z: 10 5.254 1.503 0.828 0.344 0.778 0.667 CB 0.971 10 residues pruned to eliminate duplicates Z: 8 7.426 1.495 0.589 0.541 1.000 0.429 CA 1.135 8 residues pruned to eliminate duplicates Z: 48 31.916 2.083 0.435 0.588 0.936 0.681 CB 1.528 48 residues pruned to eliminate duplicates Z: 52 28.946 2.059 0.309 0.552 0.961 0.627 CB 1.488 52 residues pruned to eliminate duplicates Z: 13 16.563 2.162 0.816 0.463 0.917 0.750 CB 1.379 13 residues pruned to eliminate duplicates Z: 47 33.105 2.063 0.414 0.595 0.978 0.674 CB 1.561 47 residues pruned to eliminate duplicates Z: 27 24.023 2.091 0.511 0.535 1.000 0.692 CB 1.440 27 residues pruned to eliminate duplicates Z: 47 34.652 2.121 0.441 0.597 0.978 0.630 CB 1.558 47 residues pruned to eliminate duplicates Z: 13 13.594 1.890 0.398 0.642 0.917 0.333 CB 1.418 13 residues pruned to eliminate duplicates Z: 48 33.019 2.109 0.449 0.572 0.957 0.596 CB 1.536 47 residues pruned to eliminate duplicates Z: 10 15.662 2.047 0.261 0.907 1.000 0.667 CB 1.437 10 residues pruned to eliminate duplicates Z: 47 34.117 2.111 0.528 0.587 0.935 0.696 CB 1.535 47 residues pruned to eliminate duplicates Z: 52 30.393 2.042 0.388 0.534 0.980 0.647 CB 1.482 48 residues pruned to eliminate duplicates Z: 47 31.262 2.081 0.453 0.588 0.913 0.587 CB 1.534 47 residues pruned to eliminate duplicates Z: 47 33.104 2.125 0.426 0.574 0.978 0.630 CB 1.533 47 residues pruned to eliminate duplicates Z: 46 37.370 2.106 0.550 0.614 1.000 0.622 CB 1.531 52 residues pruned to eliminate duplicates Z: 11 17.641 2.018 0.460 0.814 1.000 0.500 CA 1.441 11 residues pruned to eliminate duplicates Z: 46 31.598 2.113 0.385 0.615 0.889 0.578 CB 1.624 46 residues pruned to eliminate duplicates Z: 48 31.939 2.062 0.409 0.580 0.957 0.617 CB 1.550 48 residues pruned to eliminate duplicates Z: 79 48.113 2.142 0.557 0.614 0.949 0.654 CB 1.545 80 residues pruned to eliminate duplicates Z: 14 16.592 2.058 0.018 0.891 1.000 0.846 CA 1.579 14 residues pruned to eliminate duplicates Z: 47 32.069 2.110 0.349 0.599 0.978 0.783 CB 1.545 47 residues pruned to eliminate duplicates Z: 47 29.538 2.074 0.438 0.581 0.891 0.630 CB 1.516 47 residues pruned to eliminate duplicates Z: 48 33.405 2.078 0.492 0.564 0.979 0.617 CB 1.509 48 residues pruned to eliminate duplicates Z: 28 22.898 1.974 0.425 0.562 1.000 0.593 CB 1.474 28 residues pruned to eliminate duplicates Z: 47 36.073 2.118 0.517 0.597 0.978 0.674 CB 1.543 47 residues pruned to eliminate duplicates Z: 47 35.761 2.120 0.566 0.590 0.957 0.630 CB 1.524 46 residues pruned to eliminate duplicates Z: 14 23.445 2.097 0.407 0.885 1.000 0.769 CB 1.592 14 residues pruned to eliminate duplicates Z: 47 35.309 2.111 0.509 0.602 1.000 0.739 CB 1.483 47 residues pruned to eliminate duplicates Z: 47 37.159 2.105 0.624 0.614 0.957 0.652 CB 1.504 47 residues pruned to eliminate duplicates Z: 14 26.517 2.128 0.465 0.931 1.000 0.692 CB 1.649 14 residues pruned to eliminate duplicates Z: 48 33.844 2.082 0.554 0.573 0.957 0.638 CB 1.485 48 residues pruned to eliminate duplicates Z: 46 35.865 2.087 0.544 0.623 1.000 0.644 CB 1.477 46 residues pruned to eliminate duplicates Z: 44 30.098 2.061 0.521 0.602 0.930 0.605 CB 1.428 44 residues pruned to eliminate duplicates Z: 46 36.510 2.114 0.510 0.617 0.978 0.667 CB 1.560 46 residues pruned to eliminate duplicates Z: 29 16.025 1.844 0.536 0.437 0.857 0.429 CB 1.332 29 residues pruned to eliminate duplicates Z: 14 13.965 1.892 0.465 0.412 1.000 0.538 CB 1.533 14 residues pruned to eliminate duplicates Z: 16 8.693 1.846 0.287 0.270 0.933 0.467 CB 1.315 16 residues pruned to eliminate duplicates Z: 47 37.239 2.117 0.583 0.609 0.978 0.652 CB 1.509 47 residues pruned to eliminate duplicates Z: 15 15.102 2.001 0.426 0.384 1.000 0.429 CB 1.600 15 residues pruned to eliminate duplicates Z: 15 17.282 2.082 0.582 0.480 0.929 0.571 CB 1.541 15 residues pruned to eliminate duplicates Z: 15 14.014 2.056 0.547 0.414 0.857 0.500 CB 1.503 15 residues pruned to eliminate duplicates Z: 48 33.349 2.075 0.509 0.566 0.979 0.617 CB 1.489 48 residues pruned to eliminate duplicates Z: 51 37.349 2.092 0.495 0.620 0.940 0.760 CB 1.604 51 residues pruned to eliminate duplicates Z: 58 38.951 2.047 0.640 0.572 0.930 0.702 CB 1.542 58 residues pruned to eliminate duplicates Z: 48 30.296 2.033 0.490 0.605 0.915 0.723 CB 1.443 48 residues pruned to eliminate duplicates Z: 40 38.605 2.118 0.621 0.673 0.949 0.744 CB 1.619 40 residues pruned to eliminate duplicates Z: 38 39.232 2.145 0.565 0.689 0.973 0.730 CB 1.661 38 residues pruned to eliminate duplicates Z: 75 47.491 2.180 0.518 0.581 0.946 0.689 CB 1.632 75 residues pruned to eliminate duplicates Z: 39 36.425 2.124 0.568 0.662 0.974 0.632 CB 1.568 39 residues pruned to eliminate duplicates Z: 75 48.596 2.179 0.612 0.570 0.932 0.662 CB 1.611 75 residues pruned to eliminate duplicates Z: 30 31.540 2.146 0.559 0.599 0.966 0.793 CB 1.650 30 residues pruned to eliminate duplicates Z: 50 39.083 2.119 0.566 0.623 0.939 0.816 CB 1.595 50 residues pruned to eliminate duplicates Z: 39 39.099 2.107 0.684 0.676 0.947 0.711 CB 1.604 39 residues pruned to eliminate duplicates Z: 49 42.878 2.140 0.645 0.633 0.958 0.771 CB 1.619 49 residues pruned to eliminate duplicates Z: 38 36.617 2.131 0.530 0.676 0.973 0.649 CB 1.614 38 residues pruned to eliminate duplicates Z: 39 34.102 2.086 0.516 0.637 0.974 0.816 CB 1.581 39 residues pruned to eliminate duplicates Z: 74 46.015 2.180 0.558 0.551 0.932 0.712 CB 1.620 74 residues pruned to eliminate duplicates Z: 75 50.213 2.171 0.603 0.588 0.946 0.703 CB 1.629 75 residues pruned to eliminate duplicates Z: 50 37.039 2.086 0.546 0.573 0.939 0.653 CB 1.629 50 residues pruned to eliminate duplicates Z: 84 42.608 2.109 0.541 0.546 0.892 0.639 CB 1.543 84 residues pruned to eliminate duplicates Z: 38 39.586 2.148 0.592 0.662 1.000 0.838 CB 1.637 38 residues pruned to eliminate duplicates Z: 39 38.858 2.102 0.573 0.648 1.000 0.737 CB 1.662 39 residues pruned to eliminate duplicates Z: 60 34.476 2.037 0.582 0.542 0.898 0.644 CB 1.488 60 residues pruned to eliminate duplicates Z: 38 39.009 2.141 0.554 0.699 0.973 0.757 CB 1.653 38 residues pruned to eliminate duplicates Z: 57 39.881 2.078 0.645 0.614 0.911 0.696 CB 1.536 57 residues pruned to eliminate duplicates Z: 47 37.564 2.082 0.626 0.628 0.957 0.652 CB 1.516 47 residues pruned to eliminate duplicates Z: 51 35.938 2.090 0.579 0.589 0.920 0.720 CB 1.537 51 residues pruned to eliminate duplicates Z: 45 38.666 2.060 0.679 0.605 0.977 0.636 CB 1.560 45 residues pruned to eliminate duplicates Z: 37 47.144 2.189 0.838 0.695 0.972 0.750 CB 1.681 37 residues pruned to eliminate duplicates Z: 37 37.999 2.130 0.563 0.654 1.000 0.750 CB 1.649 37 residues pruned to eliminate duplicates Z: 75 52.116 2.168 0.665 0.576 0.946 0.716 CB 1.649 75 residues pruned to eliminate duplicates Z: 48 39.890 2.132 0.667 0.634 0.915 0.681 CB 1.577 48 residues pruned to eliminate duplicates Z: 38 40.704 2.125 0.680 0.659 1.000 0.757 CB 1.617 38 residues pruned to eliminate duplicates Z: 38 41.759 2.144 0.701 0.678 1.000 0.838 CB 1.598 38 residues pruned to eliminate duplicates Z: 50 38.792 2.111 0.626 0.609 0.939 0.755 CB 1.550 50 residues pruned to eliminate duplicates Z: 59 34.343 2.042 0.605 0.540 0.897 0.569 CB 1.476 59 residues pruned to eliminate duplicates Z: 76 47.360 2.142 0.682 0.572 0.893 0.693 CB 1.585 76 residues pruned to eliminate duplicates Z: 50 40.754 2.108 0.657 0.616 0.939 0.694 CB 1.591 50 residues pruned to eliminate duplicates Z: 74 51.053 2.168 0.681 0.584 0.945 0.699 CB 1.600 74 residues pruned to eliminate duplicates Z: 50 37.959 2.119 0.537 0.603 0.939 0.694 CB 1.607 50 residues pruned to eliminate duplicates Z: 75 47.804 2.167 0.574 0.565 0.932 0.676 CB 1.640 75 residues pruned to eliminate duplicates Z: 36 32.637 2.193 0.649 0.516 0.886 0.600 CB 1.696 36 residues pruned to eliminate duplicates Z: 40 30.089 2.169 0.606 0.496 0.872 0.564 CB 1.593 40 residues pruned to eliminate duplicates Z: 51 32.253 2.092 0.404 0.592 0.940 0.700 CB 1.512 51 residues pruned to eliminate duplicates Z: 75 49.300 2.174 0.582 0.581 0.946 0.635 CB 1.630 75 residues pruned to eliminate duplicates Z: 11 11.151 1.975 0.331 0.504 0.800 0.500 CB 1.670 11 residues pruned to eliminate duplicates Z: 32 25.468 2.143 0.443 0.465 0.903 0.613 CB 1.697 32 residues pruned to eliminate duplicates Z: 74 47.080 2.199 0.528 0.596 0.918 0.685 CB 1.630 74 residues pruned to eliminate duplicates Z: 50 34.670 2.112 0.436 0.600 0.939 0.653 CB 1.582 50 residues pruned to eliminate duplicates Z: 75 48.134 2.159 0.625 0.581 0.919 0.703 CB 1.606 75 residues pruned to eliminate duplicates Z: 71 42.638 2.114 0.554 0.537 0.914 0.686 CB 1.636 71 residues pruned to eliminate duplicates Z: 25 30.767 2.282 0.630 0.567 0.917 0.625 CB 1.726 25 residues pruned to eliminate duplicates Z: 24 35.483 2.343 0.712 0.572 0.957 0.565 CB 1.800 24 residues pruned to eliminate duplicates Z: 35 44.302 2.228 0.884 0.685 0.941 0.588 CB 1.622 35 residues pruned to eliminate duplicates Z: 33 24.527 2.141 0.565 0.399 0.875 0.625 CB 1.646 33 residues pruned to eliminate duplicates Z: 35 44.102 2.245 0.887 0.664 0.912 0.588 CA 1.684 35 residues pruned to eliminate duplicates Z: 34 49.585 2.258 0.975 0.678 0.970 0.515 CA 1.694 34 residues pruned to eliminate duplicates Z: 35 44.121 2.222 0.900 0.663 0.941 0.500 CA 1.638 35 residues pruned to eliminate duplicates Z: 43 38.771 2.142 0.769 0.561 0.905 0.524 CB 1.645 43 residues pruned to eliminate duplicates Z: 42 36.594 2.117 0.802 0.615 0.878 0.488 CB 1.530 42 residues pruned to eliminate duplicates Z: 36 43.606 2.202 0.867 0.669 0.943 0.571 CA 1.626 36 residues pruned to eliminate duplicates Z: 37 39.128 2.157 0.777 0.627 0.917 0.556 CB 1.646 37 residues pruned to eliminate duplicates Z: 39 43.252 2.172 0.914 0.679 0.921 0.553 CB 1.554 39 residues pruned to eliminate duplicates Z: 36 38.325 2.190 0.797 0.645 0.886 0.571 CA 1.623 36 residues pruned to eliminate duplicates Z: 33 24.432 2.122 0.653 0.485 0.750 0.594 CB 1.666 33 residues pruned to eliminate duplicates Z: 14 15.036 2.131 0.522 0.413 0.846 0.615 CB 1.663 14 residues pruned to eliminate duplicates Z: 31 38.959 2.250 0.858 0.618 0.933 0.600 CA 1.631 31 residues pruned to eliminate duplicates Z: 35 39.936 2.207 0.811 0.640 0.912 0.618 CA 1.647 35 residues pruned to eliminate duplicates Z: 36 43.315 2.209 0.854 0.680 0.943 0.686 CA 1.606 36 residues pruned to eliminate duplicates Z: 44 36.141 2.102 0.753 0.559 0.884 0.628 CB 1.597 44 residues pruned to eliminate duplicates Z: 35 42.673 2.224 0.841 0.664 0.941 0.588 CA 1.632 35 residues pruned to eliminate duplicates Z: 32 27.643 2.200 0.637 0.416 0.903 0.548 CB 1.666 32 residues pruned to eliminate duplicates Z: 36 38.805 2.161 0.842 0.632 0.914 0.514 CB 1.593 36 residues pruned to eliminate duplicates 178 residues left after pruning, divided into chains as follows: A: 41 B: 7 C: 95 D: 35 CC for partial structure against native data = 37.49 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.297, Contrast = 0.497, Connect. = 0.770 for dens.mod. cycle 1 = 0.297, Contrast = 0.560, Connect. = 0.790 for dens.mod. cycle 2 = 0.297, Contrast = 0.685, Connect. = 0.822 for dens.mod. cycle 3 = 0.297, Contrast = 0.699, Connect. = 0.826 for dens.mod. cycle 4 = 0.297, Contrast = 0.710, Connect. = 0.827 for dens.mod. cycle 5 = 0.297, Contrast = 0.715, Connect. = 0.828 for dens.mod. cycle 6 = 0.297, Contrast = 0.719, Connect. = 0.828 for dens.mod. cycle 7 = 0.297, Contrast = 0.721, Connect. = 0.829 for dens.mod. cycle 8 = 0.296, Contrast = 0.723, Connect. = 0.830 for dens.mod. cycle 9 = 0.297, Contrast = 0.723, Connect. = 0.830 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1056 peaks > 0.5 sigma used to seed fragment search Space for about 292 unique residues taking solvent into account 214 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 19 47.107 2.247 1.219 0.862 1.000 0.556 CA 1.636 B: 21 34.123 2.088 1.007 0.845 0.950 0.450 CA 1.425 20 residues pruned to eliminate duplicates C: 48 33.836 2.027 0.537 0.602 0.979 0.553 CB 1.469 D: 19 38.902 2.215 0.929 0.912 0.944 0.611 CA 1.609 20 residues pruned to eliminate duplicates E: 10 15.299 2.021 0.206 0.914 1.000 0.889 CA 1.480 F: 9 12.997 1.854 0.732 0.686 0.875 0.625 CA 1.379 G: 20 28.010 2.120 0.510 0.891 1.000 0.737 CA 1.443 H: 14 18.857 2.066 0.189 0.912 0.923 0.692 CB 1.633 14 residues pruned to eliminate duplicates I: 14 14.080 2.023 0.392 0.425 1.000 0.462 CB 1.499 15 residues pruned to eliminate duplicates J: 13 17.169 1.880 0.765 0.587 0.917 0.750 CB 1.499 K: 7 15.084 2.063 0.862 0.678 1.000 0.667 CB 1.361 8 residues pruned to eliminate duplicates L: 11 18.972 2.010 0.757 0.714 0.900 0.900 CB 1.556 11 residues pruned to eliminate duplicates M: 21 33.711 2.052 0.783 0.899 1.000 0.500 CA 1.473 20 residues pruned to eliminate duplicates N: 33 43.491 2.231 0.792 0.698 0.969 0.656 CB 1.657 19 residues pruned to eliminate duplicates O: 44 31.244 2.053 0.617 0.604 0.884 0.674 CB 1.471 35 residues pruned to eliminate duplicates P: 20 27.623 2.112 0.570 0.902 1.000 0.895 CA 1.363 20 residues pruned to eliminate duplicates Q: 45 34.235 2.078 0.551 0.601 0.955 0.750 CB 1.523 41 residues pruned to eliminate duplicates R: 6 19.040 2.138 0.900 0.746 1.000 0.800 CA 1.682 6 residues pruned to eliminate duplicates S: 16 28.399 2.090 0.536 0.924 1.000 0.867 CA 1.604 10 residues pruned to eliminate duplicates T: 7 7.038 2.048 0.181 0.542 0.833 0.667 CB 1.368 7 residues pruned to eliminate duplicates U: 20 32.421 2.124 0.786 0.910 1.000 0.842 CA 1.390 20 residues pruned to eliminate duplicates V: 12 8.530 1.877 0.585 0.266 0.727 0.273 CB 1.551 7 residues pruned to eliminate duplicates W: 14 16.818 2.090 0.297 0.906 0.769 0.615 CB 1.590 14 residues pruned to eliminate duplicates X: 13 19.028 2.098 0.406 0.929 0.833 0.667 CB 1.565 13 residues pruned to eliminate duplicates Y: 6 16.488 2.111 0.790 0.659 1.000 0.600 CB 1.684 7 residues pruned to eliminate duplicates Z: 15 25.851 2.071 0.473 0.944 1.000 0.857 CB 1.568 15 residues pruned to eliminate duplicates Z: 15 21.567 1.952 0.571 0.892 1.000 0.643 CB 1.350 15 residues pruned to eliminate duplicates Z: 43 37.022 2.102 0.670 0.621 0.905 0.500 CB 1.604 41 residues pruned to eliminate duplicates Z: 40 36.067 2.085 0.824 0.662 0.897 0.718 CB 1.456 39 residues pruned to eliminate duplicates Z: 17 25.103 2.007 0.637 0.875 0.938 0.688 CA 1.482 17 residues pruned to eliminate duplicates Z: 38 38.035 2.125 0.700 0.660 0.919 0.649 CB 1.624 38 residues pruned to eliminate duplicates Z: 32 38.726 2.241 0.728 0.683 0.935 0.645 CA 1.623 32 residues pruned to eliminate duplicates Z: 10 20.986 1.988 0.775 0.879 1.000 0.778 CA 1.438 Z: 13 15.747 2.062 0.132 0.935 1.000 0.917 CA 1.357 13 residues pruned to eliminate duplicates Z: 20 31.020 2.107 0.751 0.914 0.947 0.684 CA 1.439 20 residues pruned to eliminate duplicates Z: 15 23.701 2.064 0.559 0.912 0.929 0.857 CB 1.501 16 residues pruned to eliminate duplicates Z: 37 41.140 2.153 0.712 0.705 0.944 0.806 CA 1.634 38 residues pruned to eliminate duplicates Z: 15 25.815 2.002 0.600 0.941 1.000 1.000 CB 1.495 15 residues pruned to eliminate duplicates Z: 34 40.619 2.178 0.820 0.657 0.970 0.667 CB 1.590 34 residues pruned to eliminate duplicates Z: 11 21.600 1.996 0.648 0.915 1.000 0.800 CA 1.468 11 residues pruned to eliminate duplicates Z: 20 35.865 2.075 0.857 0.930 1.000 0.526 CA 1.493 20 residues pruned to eliminate duplicates Z: 20 34.844 2.136 0.799 0.921 1.000 0.526 CA 1.464 20 residues pruned to eliminate duplicates Z: 37 27.461 2.135 0.574 0.473 0.889 0.639 CB 1.576 37 residues pruned to eliminate duplicates Z: 10 13.351 1.983 0.201 0.893 1.000 0.667 CB 1.341 10 residues pruned to eliminate duplicates Z: 10 11.037 1.901 0.059 0.863 1.000 1.000 CB 1.341 10 residues pruned to eliminate duplicates Z: 16 28.064 1.982 0.770 0.908 1.000 0.733 CB 1.467 16 residues pruned to eliminate duplicates Z: 9 11.204 2.018 -0.035 0.868 1.000 0.875 CB 1.486 9 residues pruned to eliminate duplicates Z: 13 21.376 1.993 0.627 0.902 0.833 0.667 CB 1.629 13 residues pruned to eliminate duplicates Z: 11 12.197 1.886 0.713 0.596 0.800 0.700 CA 1.361 11 residues pruned to eliminate duplicates Z: 21 24.667 2.047 0.487 0.913 0.900 0.700 CA 1.425 21 residues pruned to eliminate duplicates Z: 20 42.170 2.163 1.064 0.838 1.000 0.737 CA 1.619 20 residues pruned to eliminate duplicates Z: 36 35.503 2.132 0.820 0.640 0.857 0.714 CB 1.583 36 residues pruned to eliminate duplicates Z: 11 9.066 1.910 0.274 0.484 0.800 0.600 CB 1.497 Z: 6 12.229 2.101 1.171 0.278 1.000 0.800 CB 1.541 6 residues pruned to eliminate duplicates Z: 15 26.132 2.059 0.898 0.932 0.857 0.429 CB 1.456 15 residues pruned to eliminate duplicates Z: 10 15.196 1.997 0.267 0.896 1.000 0.444 CB 1.434 10 residues pruned to eliminate duplicates Z: 12 15.990 1.955 0.857 0.567 0.818 0.636 CB 1.522 12 residues pruned to eliminate duplicates Z: 74 45.051 2.117 0.603 0.575 0.918 0.630 CB 1.576 70 residues pruned to eliminate duplicates Z: 23 18.846 1.918 0.802 0.451 0.909 0.682 CB 1.344 23 residues pruned to eliminate duplicates Z: 12 18.880 2.066 0.952 0.486 1.000 0.909 CB 1.431 12 residues pruned to eliminate duplicates Z: 24 25.148 2.052 0.551 0.653 0.957 0.609 CB 1.493 30 residues pruned to eliminate duplicates Z: 21 32.691 2.018 0.847 0.872 0.950 0.500 CA 1.505 21 residues pruned to eliminate duplicates Z: 16 28.433 2.103 0.500 0.930 1.000 0.867 CA 1.627 16 residues pruned to eliminate duplicates Z: 38 41.323 2.164 0.824 0.688 0.946 0.757 CB 1.532 39 residues pruned to eliminate duplicates Z: 16 31.527 2.032 0.881 0.918 1.000 0.600 CB 1.503 16 residues pruned to eliminate duplicates Z: 15 19.479 1.961 0.365 0.862 0.929 0.786 CA 1.538 15 residues pruned to eliminate duplicates Z: 15 11.323 1.958 0.475 0.529 0.786 0.714 CB 1.295 15 residues pruned to eliminate duplicates Z: 14 18.461 1.987 0.161 0.906 1.000 0.923 CA 1.579 14 residues pruned to eliminate duplicates Z: 20 36.091 2.125 0.977 0.888 0.947 0.526 CA 1.499 20 residues pruned to eliminate duplicates Z: 20 29.168 2.127 0.691 0.920 0.947 0.842 CA 1.383 20 residues pruned to eliminate duplicates Z: 15 21.544 2.022 0.317 0.904 0.929 0.643 CB 1.658 15 residues pruned to eliminate duplicates Z: 20 30.462 2.116 0.631 0.927 1.000 0.842 CA 1.420 20 residues pruned to eliminate duplicates Z: 20 37.545 2.147 1.053 0.904 0.947 0.632 CA 1.469 20 residues pruned to eliminate duplicates Z: 8 14.960 2.207 0.397 0.568 0.857 0.714 CB 2.002 7 residues pruned to eliminate duplicates Z: 12 20.035 1.888 0.781 0.700 1.000 0.818 CA 1.498 12 residues pruned to eliminate duplicates Z: 25 20.972 1.993 0.349 0.533 1.000 0.625 CB 1.540 25 residues pruned to eliminate duplicates Z: 49 37.024 2.070 0.565 0.624 0.958 0.771 CB 1.532 49 residues pruned to eliminate duplicates Z: 11 17.201 1.982 0.391 0.897 1.000 0.900 CA 1.411 11 residues pruned to eliminate duplicates Z: 43 34.964 2.096 0.528 0.642 0.929 0.714 CB 1.589 43 residues pruned to eliminate duplicates Z: 9 13.043 2.017 0.181 0.909 1.000 0.750 CB 1.374 9 residues pruned to eliminate duplicates Z: 47 36.750 2.047 0.714 0.617 0.891 0.674 CB 1.550 48 residues pruned to eliminate duplicates Z: 13 9.651 1.821 0.730 0.412 0.667 0.583 N 1.455 13 residues pruned to eliminate duplicates Z: 25 22.645 2.026 0.354 0.629 0.958 0.750 CB 1.557 25 residues pruned to eliminate duplicates Z: 12 15.772 1.870 0.489 0.876 1.000 0.818 CA 1.241 12 residues pruned to eliminate duplicates Z: 10 17.662 1.976 0.751 0.700 0.889 0.889 CB 1.595 10 residues pruned to eliminate duplicates Z: 19 24.202 2.131 0.460 0.918 0.944 0.778 CA 1.369 19 residues pruned to eliminate duplicates Z: 28 15.928 1.889 0.459 0.436 0.852 0.519 CB 1.395 28 residues pruned to eliminate duplicates Z: 10 7.425 1.903 0.252 0.406 0.889 0.222 CB 1.290 7 residues pruned to eliminate duplicates Z: 10 11.844 1.967 0.058 0.912 1.000 1.000 CB 1.345 10 residues pruned to eliminate duplicates Z: 7 8.847 1.917 0.015 0.697 1.000 0.667 CB 1.551 Z: 20 29.708 2.135 0.590 0.933 1.000 0.947 CA 1.401 20 residues pruned to eliminate duplicates Z: 16 26.567 2.081 0.409 0.942 1.000 0.933 CA 1.622 16 residues pruned to eliminate duplicates Z: 20 34.549 2.139 0.885 0.836 0.947 0.684 CA 1.553 20 residues pruned to eliminate duplicates Z: 50 36.109 2.058 0.583 0.614 0.939 0.755 CB 1.513 51 residues pruned to eliminate duplicates Z: 6 12.428 2.136 0.309 0.698 1.000 1.000 CB 1.659 6 residues pruned to eliminate duplicates Z: 18 35.742 2.113 0.941 0.928 1.000 0.353 CA 1.480 18 residues pruned to eliminate duplicates Z: 38 30.113 2.023 0.595 0.610 0.919 0.622 CB 1.504 38 residues pruned to eliminate duplicates Z: 6 7.686 1.869 -0.084 0.805 1.000 0.600 N 1.539 Z: 38 39.795 2.141 0.666 0.680 0.946 0.703 CA 1.644 38 residues pruned to eliminate duplicates Z: 15 14.111 2.010 0.079 0.877 0.857 0.571 CB 1.473 15 residues pruned to eliminate duplicates Z: 19 37.810 2.241 0.856 0.896 0.944 0.667 CA 1.625 19 residues pruned to eliminate duplicates Z: 74 43.625 2.084 0.595 0.573 0.904 0.644 CB 1.583 74 residues pruned to eliminate duplicates Z: 20 22.611 2.126 0.358 0.898 0.947 0.737 CA 1.357 20 residues pruned to eliminate duplicates Z: 21 26.070 2.134 0.668 0.844 0.900 0.700 CA 1.354 21 residues pruned to eliminate duplicates Z: 20 27.110 2.090 0.866 0.804 0.789 0.474 CB 1.549 20 residues pruned to eliminate duplicates Z: 7 4.612 1.707 0.209 0.519 0.833 0.500 CB 1.075 Z: 9 5.408 1.832 0.025 0.553 1.000 0.750 CB 0.967 Z: 20 28.875 2.099 0.618 0.886 1.000 0.737 CA 1.408 20 residues pruned to eliminate duplicates Z: 16 37.034 2.114 0.878 0.912 1.000 0.467 CA 1.705 16 residues pruned to eliminate duplicates Z: 12 13.565 1.794 0.339 0.886 1.000 0.909 CA 1.229 12 residues pruned to eliminate duplicates Z: 12 21.230 1.848 0.834 0.839 1.000 0.636 CB 1.410 12 residues pruned to eliminate duplicates Z: 74 45.914 2.093 0.595 0.595 0.945 0.712 CB 1.555 73 residues pruned to eliminate duplicates Z: 23 25.906 2.048 0.666 0.625 1.000 0.727 CB 1.438 24 residues pruned to eliminate duplicates Z: 20 31.697 2.078 0.821 0.899 1.000 0.789 CA 1.374 20 residues pruned to eliminate duplicates Z: 8 13.607 2.020 0.524 0.620 1.000 0.714 CB 1.492 8 residues pruned to eliminate duplicates Z: 26 39.383 2.112 1.072 0.726 0.960 0.640 CB 1.529 26 residues pruned to eliminate duplicates Z: 48 30.204 1.992 0.473 0.607 0.957 0.745 CB 1.417 48 residues pruned to eliminate duplicates Z: 20 25.104 2.090 0.816 0.810 0.842 0.789 CA 1.376 20 residues pruned to eliminate duplicates Z: 11 19.533 1.988 0.829 0.757 0.900 0.900 CB 1.501 11 residues pruned to eliminate duplicates Z: 14 17.382 2.231 0.336 0.484 1.000 0.692 CB 1.643 14 residues pruned to eliminate duplicates Z: 19 36.661 2.131 0.889 0.944 1.000 0.667 CA 1.487 19 residues pruned to eliminate duplicates Z: 12 11.652 1.879 0.111 0.894 1.000 0.818 CA 1.206 12 residues pruned to eliminate duplicates Z: 13 13.794 2.073 0.587 0.443 1.000 0.667 CB 1.284 13 residues pruned to eliminate duplicates Z: 20 34.012 2.118 0.868 0.829 1.000 0.789 CA 1.484 20 residues pruned to eliminate duplicates Z: 15 18.044 2.005 0.339 0.894 0.857 0.643 CB 1.503 15 residues pruned to eliminate duplicates Z: 19 25.912 2.123 0.475 0.922 1.000 0.833 CA 1.372 19 residues pruned to eliminate duplicates Z: 6 2.780 1.551 0.184 0.298 0.800 0.600 O 1.061 Z: 50 33.307 2.017 0.486 0.627 1.000 0.653 CB 1.408 50 residues pruned to eliminate duplicates Z: 6 2.215 1.167 0.545 0.314 1.000 0.600 CB 0.675 6 residues pruned to eliminate duplicates Z: 32 35.107 2.003 0.763 0.685 0.935 0.516 CB 1.611 32 residues pruned to eliminate duplicates Z: 12 9.079 1.873 0.325 0.426 0.818 0.636 CB 1.455 12 residues pruned to eliminate duplicates Z: 32 37.406 2.099 0.859 0.685 0.968 0.677 CB 1.502 32 residues pruned to eliminate duplicates Z: 9 5.129 1.630 1.057 0.728 0.875 0.750 CB 0.503 Z: 32 39.526 2.207 0.734 0.706 0.935 0.710 CA 1.644 32 residues pruned to eliminate duplicates Z: 9 17.988 2.006 0.531 0.841 1.000 0.750 CB 1.544 9 residues pruned to eliminate duplicates Z: 49 34.924 2.043 0.632 0.603 0.917 0.688 CB 1.496 49 residues pruned to eliminate duplicates Z: 6 2.858 1.835 0.280 0.100 0.600 0.200 N 1.512 6 residues pruned to eliminate duplicates Z: 7 3.403 1.745 0.195 0.278 0.667 0.333 O 1.285 7 residues pruned to eliminate duplicates Z: 10 15.016 1.935 0.247 0.913 1.000 0.667 CB 1.468 10 residues pruned to eliminate duplicates Z: 27 36.990 2.140 0.865 0.746 0.923 0.731 CB 1.581 27 residues pruned to eliminate duplicates Z: 21 25.181 2.079 0.673 0.793 0.900 0.550 CA 1.391 21 residues pruned to eliminate duplicates Z: 12 14.534 1.848 0.594 0.798 1.000 0.636 CA 1.146 12 residues pruned to eliminate duplicates 6 1.713 1.472 -0.134 0.602 0.800 0.800 CB 0.682 ? Z: 20 32.958 2.033 0.809 0.913 1.000 0.684 CA 1.455 20 residues pruned to eliminate duplicates Z: 13 14.087 2.022 0.472 0.463 0.917 0.583 CB 1.548 13 residues pruned to eliminate duplicates Z: 50 27.438 2.011 0.360 0.577 0.939 0.673 CB 1.417 50 residues pruned to eliminate duplicates Z: 6 5.473 1.870 0.158 0.551 0.800 0.600 CB 1.344 6 residues pruned to eliminate duplicates Z: 7 6.355 1.740 0.323 0.674 1.000 0.500 CB 0.960 Z: 33 42.164 2.202 0.804 0.684 0.969 0.656 CB 1.636 33 residues pruned to eliminate duplicates Z: 11 18.214 1.965 0.724 0.749 0.900 0.900 CB 1.513 11 residues pruned to eliminate duplicates Z: 42 29.978 2.061 0.494 0.577 0.878 0.756 CB 1.607 42 residues pruned to eliminate duplicates Z: 13 28.099 2.026 1.005 0.925 1.000 0.417 CB 1.401 13 residues pruned to eliminate duplicates Z: 32 23.204 2.055 0.627 0.436 0.903 0.613 CB 1.475 32 residues pruned to eliminate duplicates Z: 35 39.204 2.074 0.649 0.774 0.971 0.824 CB 1.589 38 residues pruned to eliminate duplicates Z: 9 7.652 1.971 -0.130 0.736 1.000 0.625 CB 1.277 6 residues pruned to eliminate duplicates Z: 6 9.041 1.858 0.529 0.651 1.000 1.000 N 1.236 7 residues pruned to eliminate duplicates Z: 7 2.383 1.558 0.064 0.417 1.000 0.500 CB 0.640 Z: 23 41.411 2.193 1.050 0.802 0.955 0.682 CA 1.580 23 residues pruned to eliminate duplicates Z: 12 17.825 2.064 0.468 0.557 1.000 0.909 CA 1.678 12 residues pruned to eliminate duplicates Z: 10 15.463 1.912 0.409 0.902 1.000 0.889 CA 1.364 10 residues pruned to eliminate duplicates Z: 21 20.048 2.055 0.545 0.404 0.950 0.600 CB 1.645 21 residues pruned to eliminate duplicates Z: 19 28.555 2.124 0.595 0.909 1.000 0.833 CA 1.410 19 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 11 6.515 1.825 0.698 0.349 0.600 0.500 CB 1.306 7 residues pruned to eliminate duplicates Z: 6 5.230 1.440 1.011 0.452 1.000 0.400 N 0.848 6 residues pruned to eliminate duplicates Z: 7 16.061 1.991 0.781 0.644 1.000 0.667 CA 1.616 7 residues pruned to eliminate duplicates Z: 43 33.582 2.122 0.500 0.602 0.929 0.667 CB 1.591 47 residues pruned to eliminate duplicates Z: 20 26.700 2.070 0.505 0.813 1.000 0.737 CA 1.498 20 residues pruned to eliminate duplicates Z: 29 29.465 2.115 0.551 0.685 0.893 0.750 CA 1.605 29 residues pruned to eliminate duplicates Z: 38 36.687 2.150 0.651 0.648 0.946 0.757 CA 1.565 38 residues pruned to eliminate duplicates Z: 40 32.994 2.109 0.579 0.614 0.872 0.692 CA 1.633 40 residues pruned to eliminate duplicates Z: 42 35.575 2.070 0.590 0.640 0.927 0.756 CB 1.598 42 residues pruned to eliminate duplicates Z: 31 31.707 2.071 0.535 0.667 0.933 0.733 CA 1.672 31 residues pruned to eliminate duplicates Z: 43 36.028 2.100 0.537 0.635 0.929 0.619 CB 1.634 43 residues pruned to eliminate duplicates Z: 20 30.842 2.148 0.696 0.910 1.000 0.842 CA 1.377 20 residues pruned to eliminate duplicates Z: 38 35.123 2.135 0.599 0.671 0.919 0.730 CA 1.572 38 residues pruned to eliminate duplicates Z: 31 38.503 2.152 0.812 0.679 0.967 0.667 CA 1.582 31 residues pruned to eliminate duplicates Z: 26 35.639 2.084 0.903 0.740 0.920 0.720 CB 1.575 26 residues pruned to eliminate duplicates Z: 32 41.407 2.091 0.931 0.699 0.968 0.774 CB 1.586 32 residues pruned to eliminate duplicates Z: 31 34.757 2.135 0.787 0.661 0.933 0.467 CA 1.534 31 residues pruned to eliminate duplicates Z: 40 32.981 2.098 0.571 0.624 0.897 0.615 CB 1.590 40 residues pruned to eliminate duplicates Z: 71 49.976 2.112 0.613 0.672 0.929 0.729 CB 1.612 84 residues pruned to eliminate duplicates Z: 20 37.137 2.115 0.905 0.918 1.000 0.789 CA 1.491 20 residues pruned to eliminate duplicates Z: 40 36.518 2.105 0.666 0.649 0.923 0.692 CA 1.571 40 residues pruned to eliminate duplicates Z: 38 35.003 2.120 0.682 0.653 0.865 0.622 CB 1.618 38 residues pruned to eliminate duplicates Z: 32 36.442 2.126 0.728 0.645 0.935 0.710 CB 1.664 32 residues pruned to eliminate duplicates Z: 31 38.872 2.139 0.765 0.699 0.967 0.633 CA 1.623 31 residues pruned to eliminate duplicates Z: 37 34.793 2.097 0.628 0.676 0.944 0.583 CB 1.529 37 residues pruned to eliminate duplicates Z: 39 32.019 2.102 0.638 0.630 0.895 0.658 CB 1.491 39 residues pruned to eliminate duplicates Z: 31 37.088 2.142 0.742 0.690 0.967 0.700 CA 1.578 31 residues pruned to eliminate duplicates Z: 38 36.264 2.106 0.676 0.641 0.919 0.595 CB 1.611 38 residues pruned to eliminate duplicates Z: 31 38.610 2.131 0.849 0.682 0.933 0.767 CB 1.622 31 residues pruned to eliminate duplicates Z: 38 38.011 2.136 0.693 0.670 0.919 0.757 CA 1.607 38 residues pruned to eliminate duplicates Z: 33 38.294 2.102 0.735 0.670 0.969 0.750 CA 1.637 33 residues pruned to eliminate duplicates Z: 39 35.230 2.143 0.560 0.656 0.895 0.658 CB 1.652 39 residues pruned to eliminate duplicates Z: 10 3.425 1.583 0.653 0.233 0.778 0.222 CB 0.766 Z: 6 2.328 1.625 0.272 0.241 0.600 0.400 CA 1.132 Z: 6 7.226 1.800 0.620 0.399 1.000 0.800 CB 1.233 6 residues pruned to eliminate duplicates Z: 39 34.778 2.055 0.581 0.672 0.974 0.737 CB 1.522 45 residues pruned to eliminate duplicates Z: 37 38.669 2.107 0.643 0.709 0.972 0.833 CB 1.584 37 residues pruned to eliminate duplicates Z: 37 35.442 2.078 0.559 0.711 1.000 0.778 CB 1.506 37 residues pruned to eliminate duplicates Z: 36 37.797 2.100 0.704 0.700 0.971 0.771 CB 1.532 36 residues pruned to eliminate duplicates Z: 37 32.164 2.031 0.548 0.665 0.972 0.833 CB 1.505 37 residues pruned to eliminate duplicates Z: 37 37.578 2.067 0.649 0.699 1.000 0.806 CB 1.532 37 residues pruned to eliminate duplicates Z: 37 35.132 2.067 0.616 0.697 1.000 0.861 CB 1.465 37 residues pruned to eliminate duplicates Z: 76 44.419 2.064 0.649 0.553 0.933 0.640 CB 1.533 76 residues pruned to eliminate duplicates Z: 48 34.899 2.053 0.608 0.613 0.936 0.723 CB 1.479 48 residues pruned to eliminate duplicates Z: 36 34.202 2.069 0.509 0.684 1.000 0.771 CB 1.565 36 residues pruned to eliminate duplicates Z: 37 38.734 2.103 0.697 0.682 0.972 0.861 CB 1.574 37 residues pruned to eliminate duplicates Z: 38 33.684 2.079 0.563 0.645 0.973 0.757 CB 1.529 38 residues pruned to eliminate duplicates Z: 38 34.743 2.059 0.566 0.661 0.973 0.784 CB 1.569 38 residues pruned to eliminate duplicates Z: 48 35.643 2.066 0.616 0.609 0.936 0.723 CB 1.500 48 residues pruned to eliminate duplicates Z: 28 28.196 2.078 0.620 0.520 0.963 0.778 CA 1.641 28 residues pruned to eliminate duplicates Z: 49 34.640 2.068 0.515 0.612 0.938 0.750 CB 1.531 49 residues pruned to eliminate duplicates Z: 36 34.479 2.127 0.510 0.691 0.971 0.714 CB 1.570 36 residues pruned to eliminate duplicates Z: 38 33.084 2.063 0.510 0.656 1.000 0.757 CB 1.510 38 residues pruned to eliminate duplicates Z: 37 37.607 2.095 0.676 0.676 0.972 0.833 CB 1.560 37 residues pruned to eliminate duplicates Z: 38 34.253 2.044 0.513 0.676 1.000 0.865 CB 1.547 38 residues pruned to eliminate duplicates Z: 50 32.624 2.026 0.464 0.585 0.939 0.755 CB 1.543 50 residues pruned to eliminate duplicates Z: 18 26.662 2.109 0.664 0.703 0.941 0.824 CA 1.627 18 residues pruned to eliminate duplicates Z: 37 33.368 2.062 0.532 0.687 1.000 0.694 CB 1.483 37 residues pruned to eliminate duplicates Z: 37 35.684 2.106 0.592 0.672 0.972 0.722 CB 1.557 37 residues pruned to eliminate duplicates Z: 49 33.763 2.028 0.595 0.580 0.938 0.708 CB 1.488 49 residues pruned to eliminate duplicates Z: 75 42.951 2.088 0.608 0.545 0.919 0.608 CB 1.548 75 residues pruned to eliminate duplicates Z: 38 33.188 2.054 0.588 0.670 0.973 0.703 CB 1.469 38 residues pruned to eliminate duplicates Z: 71 47.145 2.147 0.604 0.603 0.929 0.700 CB 1.597 71 residues pruned to eliminate duplicates Z: 39 34.609 2.027 0.631 0.683 0.974 0.658 CB 1.475 39 residues pruned to eliminate duplicates Z: 7 2.947 1.450 0.755 0.362 0.667 0.333 N 0.823 7 residues pruned to eliminate duplicates Z: 38 40.007 2.091 0.708 0.677 1.000 0.703 CB 1.565 38 residues pruned to eliminate duplicates Z: 57 31.458 2.009 0.505 0.576 0.911 0.607 CB 1.419 57 residues pruned to eliminate duplicates Z: 16 9.125 1.883 0.494 0.336 0.733 0.600 CB 1.366 16 residues pruned to eliminate duplicates Z: 54 35.106 2.120 0.611 0.569 0.906 0.623 CB 1.458 54 residues pruned to eliminate duplicates Z: 42 25.616 2.015 0.717 0.419 0.829 0.537 CB 1.517 42 residues pruned to eliminate duplicates Z: 72 44.371 2.147 0.575 0.545 0.930 0.563 CB 1.602 72 residues pruned to eliminate duplicates Z: 47 27.448 1.972 0.543 0.512 0.913 0.565 CB 1.439 47 residues pruned to eliminate duplicates Z: 70 39.560 2.091 0.514 0.535 0.942 0.696 CB 1.543 70 residues pruned to eliminate duplicates Z: 61 43.071 2.133 0.625 0.614 0.933 0.667 CB 1.543 61 residues pruned to eliminate duplicates Z: 32 21.643 2.066 0.496 0.438 0.871 0.548 CB 1.540 32 residues pruned to eliminate duplicates Z: 49 34.937 2.043 0.500 0.620 0.958 0.667 CB 1.533 49 residues pruned to eliminate duplicates Z: 35 26.952 2.136 0.528 0.514 0.882 0.647 CB 1.584 35 residues pruned to eliminate duplicates Z: 32 25.012 2.099 0.560 0.470 0.871 0.677 CB 1.623 32 residues pruned to eliminate duplicates Z: 11 10.550 1.874 0.471 0.465 0.800 0.700 CB 1.566 11 residues pruned to eliminate duplicates Z: 39 25.496 2.108 0.597 0.466 0.816 0.500 CB 1.560 39 residues pruned to eliminate duplicates Z: 25 27.498 2.229 0.546 0.561 0.917 0.583 CB 1.674 25 residues pruned to eliminate duplicates Z: 26 29.434 2.086 0.808 0.715 0.960 0.360 CB 1.338 26 residues pruned to eliminate duplicates Z: 33 38.847 2.207 0.837 0.653 0.938 0.500 CB 1.567 32 residues pruned to eliminate duplicates Z: 20 39.464 2.133 1.265 0.806 0.895 0.263 CA 1.604 20 residues pruned to eliminate duplicates Z: 34 39.548 2.219 0.640 0.669 0.970 0.697 CB 1.669 34 residues pruned to eliminate duplicates Z: 35 42.015 2.182 0.813 0.697 0.971 0.588 CB 1.567 35 residues pruned to eliminate duplicates Z: 35 41.941 2.186 0.806 0.679 0.971 0.559 CB 1.593 35 residues pruned to eliminate duplicates Z: 35 41.190 2.167 0.764 0.647 1.000 0.647 CA 1.611 35 residues pruned to eliminate duplicates Z: 35 38.701 2.163 0.766 0.655 0.912 0.676 CA 1.650 36 residues pruned to eliminate duplicates Z: 20 42.688 2.274 0.896 0.890 1.000 0.632 CA 1.634 20 residues pruned to eliminate duplicates Z: 34 42.518 2.216 0.831 0.672 0.939 0.576 CA 1.657 34 residues pruned to eliminate duplicates Z: 37 34.341 2.138 0.707 0.610 0.889 0.583 CA 1.589 32 residues pruned to eliminate duplicates Z: 8 4.189 1.716 0.097 0.353 0.857 0.286 CB 1.151 8 residues pruned to eliminate duplicates Z: 42 35.529 2.096 0.696 0.566 0.902 0.634 CA 1.623 38 residues pruned to eliminate duplicates Z: 6 8.247 1.885 0.790 0.365 1.000 0.800 CA 1.263 6 residues pruned to eliminate duplicates Z: 42 38.236 2.168 0.637 0.657 0.927 0.610 CB 1.569 42 residues pruned to eliminate duplicates Z: 53 37.242 2.108 0.629 0.566 0.923 0.615 CB 1.528 53 residues pruned to eliminate duplicates Z: 32 41.775 2.234 0.824 0.695 0.935 0.645 CA 1.647 32 residues pruned to eliminate duplicates Z: 33 39.986 2.212 0.772 0.683 0.906 0.719 CA 1.681 33 residues pruned to eliminate duplicates Z: 80 46.347 2.107 0.562 0.610 0.949 0.620 CB 1.503 88 residues pruned to eliminate duplicates Z: 6 4.483 1.487 1.018 0.423 0.600 0.600 O 1.206 6 residues pruned to eliminate duplicates Z: 12 17.122 2.080 0.780 0.518 0.909 0.818 CB 1.506 12 residues pruned to eliminate duplicates Z: 47 30.287 2.087 0.404 0.575 0.957 0.652 CB 1.482 50 residues pruned to eliminate duplicates Z: 6 3.746 1.393 1.203 0.238 0.600 0.600 CA 1.233 6 residues pruned to eliminate duplicates Z: 29 17.635 1.934 0.395 0.497 0.964 0.679 CB 1.284 29 residues pruned to eliminate duplicates Z: 12 16.222 2.104 0.752 0.457 0.909 0.636 CB 1.525 12 residues pruned to eliminate duplicates Z: 46 29.135 2.066 0.389 0.593 0.933 0.667 CB 1.484 46 residues pruned to eliminate duplicates Z: 21 22.301 2.069 0.738 0.482 0.900 0.850 CB 1.569 21 residues pruned to eliminate duplicates Z: 19 17.233 1.995 0.873 0.556 0.722 0.611 CB 1.425 19 residues pruned to eliminate duplicates Z: 21 21.670 2.035 0.719 0.510 0.850 0.800 CB 1.615 21 residues pruned to eliminate duplicates Z: 21 24.186 2.067 0.799 0.531 0.900 0.850 CB 1.567 21 residues pruned to eliminate duplicates Z: 11 18.937 1.923 0.875 0.645 0.900 0.900 CB 1.612 Z: 6 7.417 1.664 0.796 0.450 1.000 1.000 CA 1.169 6 residues pruned to eliminate duplicates Z: 10 25.313 2.108 0.796 0.821 1.000 1.000 CA 1.686 11 residues pruned to eliminate duplicates Z: 6 7.926 1.661 0.803 0.603 1.000 0.600 CB 1.074 6 residues pruned to eliminate duplicates Z: 11 16.821 1.978 0.665 0.666 0.900 0.800 CB 1.539 11 residues pruned to eliminate duplicates Z: 11 19.480 1.937 0.959 0.739 0.900 0.900 CB 1.456 11 residues pruned to eliminate duplicates Z: 9 9.089 2.026 -0.217 0.888 1.000 0.875 CB 1.459 9 residues pruned to eliminate duplicates Z: 48 31.289 2.045 0.450 0.584 0.979 0.723 CB 1.451 48 residues pruned to eliminate duplicates Z: 49 30.717 2.005 0.491 0.578 0.938 0.667 CB 1.467 49 residues pruned to eliminate duplicates Z: 38 30.117 2.068 0.426 0.658 1.000 0.784 CB 1.450 38 residues pruned to eliminate duplicates Z: 48 33.618 2.044 0.543 0.581 0.979 0.660 CB 1.470 47 residues pruned to eliminate duplicates Z: 10 14.066 1.992 0.202 0.856 1.000 0.778 CB 1.444 10 residues pruned to eliminate duplicates Z: 48 30.286 2.034 0.477 0.566 0.957 0.596 CB 1.441 48 residues pruned to eliminate duplicates Z: 36 30.262 2.013 0.499 0.645 0.971 0.686 CB 1.525 37 residues pruned to eliminate duplicates Z: 24 25.205 1.952 0.375 0.817 0.957 0.652 CA 1.555 24 residues pruned to eliminate duplicates Z: 47 32.536 2.087 0.411 0.594 0.978 0.652 CB 1.522 47 residues pruned to eliminate duplicates Z: 46 31.295 2.077 0.455 0.598 0.933 0.689 CB 1.507 46 residues pruned to eliminate duplicates Z: 47 30.642 2.082 0.427 0.594 0.935 0.609 CB 1.487 47 residues pruned to eliminate duplicates Z: 49 31.578 2.021 0.495 0.571 0.979 0.688 CB 1.438 49 residues pruned to eliminate duplicates Z: 51 27.878 2.015 0.491 0.538 0.940 0.600 CB 1.345 51 residues pruned to eliminate duplicates Z: 47 35.857 2.085 0.524 0.616 1.000 0.609 CB 1.491 47 residues pruned to eliminate duplicates Z: 42 30.419 2.042 0.493 0.637 0.976 0.634 CB 1.405 42 residues pruned to eliminate duplicates Z: 27 26.473 2.093 0.531 0.581 1.000 0.538 CB 1.499 27 residues pruned to eliminate duplicates Z: 55 30.191 2.030 0.448 0.554 0.926 0.574 CB 1.432 53 residues pruned to eliminate duplicates Z: 15 20.957 2.046 0.301 0.909 0.929 0.714 CB 1.608 15 residues pruned to eliminate duplicates Z: 48 28.659 2.020 0.471 0.566 0.936 0.574 CB 1.410 48 residues pruned to eliminate duplicates Z: 49 25.409 1.982 0.465 0.531 0.875 0.521 CB 1.401 49 residues pruned to eliminate duplicates Z: 36 28.708 2.055 0.497 0.627 0.943 0.457 CB 1.484 44 residues pruned to eliminate duplicates Z: 16 23.826 2.083 0.603 0.783 1.000 0.600 CB 1.436 16 residues pruned to eliminate duplicates Z: 54 30.207 2.007 0.484 0.567 0.943 0.547 CB 1.383 54 residues pruned to eliminate duplicates Z: 38 23.467 1.991 0.462 0.560 0.892 0.405 CB 1.402 38 residues pruned to eliminate duplicates Z: 47 35.421 2.075 0.585 0.579 0.978 0.609 CB 1.505 47 residues pruned to eliminate duplicates Z: 16 11.310 1.872 0.399 0.356 0.933 0.600 CB 1.396 16 residues pruned to eliminate duplicates Z: 51 33.348 2.005 0.578 0.632 0.900 0.700 CB 1.463 51 residues pruned to eliminate duplicates Z: 44 29.627 2.035 0.561 0.540 0.953 0.581 CB 1.434 44 residues pruned to eliminate duplicates Z: 8 18.517 2.228 0.394 0.636 1.000 0.857 CB 1.984 8 residues pruned to eliminate duplicates Z: 45 28.767 2.007 0.573 0.517 0.955 0.659 CB 1.415 45 residues pruned to eliminate duplicates Z: 47 32.808 2.060 0.561 0.575 0.957 0.696 CB 1.463 47 residues pruned to eliminate duplicates Z: 43 25.937 1.957 0.403 0.546 0.905 0.548 CB 1.541 43 residues pruned to eliminate duplicates 173 residues left after pruning, divided into chains as follows: A: 7 B: 9 C: 157 CC for partial structure against native data = 36.13 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 3 used as input for final density modification = 0.297, Contrast = 0.490, Connect. = 0.770 for dens.mod. cycle 1 = 0.297, Contrast = 0.550, Connect. = 0.789 for dens.mod. cycle 2 = 0.297, Contrast = 0.687, Connect. = 0.825 for dens.mod. cycle 3 = 0.297, Contrast = 0.702, Connect. = 0.827 for dens.mod. cycle 4 = 0.297, Contrast = 0.717, Connect. = 0.829 for dens.mod. cycle 5 = 0.297, Contrast = 0.723, Connect. = 0.830 for dens.mod. cycle 6 = 0.297, Contrast = 0.729, Connect. = 0.832 for dens.mod. cycle 7 = 0.297, Contrast = 0.732, Connect. = 0.832 for dens.mod. cycle 8 = 0.297, Contrast = 0.735, Connect. = 0.833 for dens.mod. cycle 9 = 0.297, Contrast = 0.736, Connect. = 0.833 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 0.552 0.624 0.643 0.674 0.653 0.607 0.566 0.529 0.502 0.479 0.695 0.775 0.801 0.834 0.805 0.743 0.679 0.629 0.581 0.549 N 1740 1743 1729 1750 1800 1657 1751 1740 1881 1565 Estimated mean FOM = 0.583 Pseudo-free CC = 59.93 % Best trace (cycle 3 with CC 37.49%) was saved as ./2ifx-2.0-parrot-hancs/2ifx-2.0-parrot-hancs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.2 - Setup, data input and phasing 2.0 - FFTs and peak-searches 10.7 - Sphere of influence 0.2 - Rest of density modification 0.0 - Alpha-helix search 340.0 - Tripeptide search 2799.4 - Chain tracing 0.0 - NCS analysis 4.3 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 16:10:14 Total time: 3156.94 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 52.86 Used memory is bytes: 4787248