null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 00:29:44 on 15 Sep 2019 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Please cite: I. Uson & G.M. Sheldrick (2018), "An introduction to experimental phasing of macromolecules illustrated by SHELX; new autotracing features" Acta Cryst. D74, 106-116 (Open Access) if SHELXE proves useful. Command line parameters: ./2ifx-2.0-parrot-noncs/2ifx-2.0-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2ifx-2.0-parrot-noncs/2ifx-2.0-parrot-noncs.ins Phases from ./2ifx-2.0-parrot-noncs/2ifx-2.0-parrot-noncs.phi Native data from ./2ifx-2.0-parrot-noncs/2ifx-2.0-parrot-noncs.hkl Listing output to ./2ifx-2.0-parrot-noncs/2ifx-2.0-parrot-noncs.lst Phases output to ./2ifx-2.0-parrot-noncs/2ifx-2.0-parrot-noncs.phs Poly-Ala trace output to ./2ifx-2.0-parrot-noncs/2ifx-2.0-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 43 Allowed origin shift code: 7 17356 Reflections read from file ./2ifx-2.0-parrot-noncs/2ifx-2.0-parrot-noncs.phi 17356 Reflections read from file ./2ifx-2.0-parrot-noncs/2ifx-2.0-parrot-noncs.hkl 17356 Unique data, highest resolution = 2.001 Angstroms Anisotropic scaling: intensities multiplied by -0.000532h^2 -0.000532k^2 +0.000185l^2 +0.000000kl +0.000000hl +0.000000hk 64 Reflections with d > 2.201 and 0 in range 2.201 > d > 2.001 added Density sharpening factor set to 0.75 Fourier grid = 128 x 128 x 48 0.000 <= z <= 0.250 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.593 ** -f missing ?? ** = 0.298, Contrast = 0.450, Connect. = 0.767 for dens.mod. cycle 1 = 0.298, Contrast = 0.549, Connect. = 0.790 for dens.mod. cycle 2 = 0.298, Contrast = 0.672, Connect. = 0.816 for dens.mod. cycle 3 = 0.298, Contrast = 0.699, Connect. = 0.823 for dens.mod. cycle 4 = 0.298, Contrast = 0.712, Connect. = 0.827 for dens.mod. cycle 5 = 0.298, Contrast = 0.718, Connect. = 0.829 for dens.mod. cycle 6 = 0.298, Contrast = 0.722, Connect. = 0.831 for dens.mod. cycle 7 = 0.298, Contrast = 0.725, Connect. = 0.832 for dens.mod. cycle 8 = 0.298, Contrast = 0.726, Connect. = 0.833 for dens.mod. cycle 9 = 0.298, Contrast = 0.728, Connect. = 0.834 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 927 peaks > 0.5 sigma used to seed fragment search Space for about 292 unique residues taking solvent into account 199 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 47 47.489 2.152 1.080 0.615 0.913 0.674 CB 1.536 B: 21 38.095 2.239 1.209 0.832 0.850 0.450 CB 1.522 21 residues pruned to eliminate duplicates C: 19 52.297 2.330 1.395 0.889 1.000 0.722 CB 1.590 19 residues pruned to eliminate duplicates D: 19 44.287 2.354 1.222 0.843 0.889 0.722 CB 1.673 19 residues pruned to eliminate duplicates E: 20 45.064 2.303 1.270 0.879 0.947 0.789 CA 1.514 20 residues pruned to eliminate duplicates F: 15 32.531 2.132 0.901 0.936 1.000 0.714 CB 1.494 G: 20 42.208 2.255 1.392 0.865 0.895 0.632 CB 1.469 20 residues pruned to eliminate duplicates H: 33 35.212 2.016 1.039 0.654 0.969 0.656 CB 1.354 I: 83 44.355 1.966 0.779 0.616 0.939 0.744 CB 1.336 16 residues pruned to eliminate duplicates J: 16 33.672 2.168 0.950 0.900 1.000 0.733 CB 1.468 15 residues pruned to eliminate duplicates K: 19 37.936 2.214 0.985 0.899 0.944 0.833 CA 1.540 19 residues pruned to eliminate duplicates L: 8 14.223 2.014 1.037 0.493 0.857 0.714 CA 1.540 8 residues pruned to eliminate duplicates M: 19 41.438 2.186 1.150 0.909 0.944 0.667 CA 1.561 19 residues pruned to eliminate duplicates N: 33 38.629 2.089 0.998 0.637 0.938 0.469 CB 1.534 33 residues pruned to eliminate duplicates O: 15 32.533 2.143 1.118 0.927 1.000 0.643 CB 1.342 15 residues pruned to eliminate duplicates P: 15 41.298 2.189 1.207 0.915 1.000 0.357 CA 1.615 15 residues pruned to eliminate duplicates Q: 38 39.136 2.154 0.759 0.670 0.919 0.811 CA 1.579 40 residues pruned to eliminate duplicates R: 9 10.183 1.841 0.555 0.446 0.875 0.625 N 1.519 S: 10 17.810 1.931 0.684 0.892 1.000 0.667 CA 1.311 10 residues pruned to eliminate duplicates T: 32 40.954 2.133 0.955 0.673 0.968 0.871 CB 1.554 32 residues pruned to eliminate duplicates U: 16 33.446 2.145 0.841 0.937 1.000 1.000 CB 1.522 16 residues pruned to eliminate duplicates V: 45 42.925 2.108 0.921 0.654 0.932 0.750 CB 1.486 40 residues pruned to eliminate duplicates W: 18 44.455 2.234 1.033 0.950 1.000 0.824 CB 1.637 18 residues pruned to eliminate duplicates X: 13 20.914 2.008 0.634 0.924 0.917 0.833 CB 1.409 13 residues pruned to eliminate duplicates Y: 18 38.345 2.189 0.887 0.944 1.000 0.941 CA 1.559 18 residues pruned to eliminate duplicates Z: 10 12.913 1.953 0.591 0.536 0.889 0.778 CB 1.505 10 residues pruned to eliminate duplicates Z: 13 22.290 2.060 0.616 0.929 1.000 0.833 CB 1.353 13 residues pruned to eliminate duplicates Z: 18 48.593 2.306 1.427 0.883 0.941 0.706 CB 1.618 18 residues pruned to eliminate duplicates Z: 10 25.399 2.196 0.727 0.926 1.000 1.000 CA 1.566 10 residues pruned to eliminate duplicates Z: 20 36.031 2.286 0.751 0.887 0.947 0.789 CA 1.571 20 residues pruned to eliminate duplicates Z: 19 32.437 2.190 0.661 0.921 1.000 0.833 CA 1.479 19 residues pruned to eliminate duplicates Z: 43 40.860 2.151 0.931 0.620 0.929 0.690 CB 1.459 43 residues pruned to eliminate duplicates Z: 49 41.529 2.119 0.915 0.594 0.938 0.771 CB 1.440 42 residues pruned to eliminate duplicates Z: 19 30.709 2.130 0.649 0.899 1.000 0.833 CA 1.473 19 residues pruned to eliminate duplicates Z: 20 44.990 2.259 1.308 0.862 0.947 0.789 CB 1.534 20 residues pruned to eliminate duplicates Z: 15 34.057 2.171 0.869 0.947 1.000 0.786 CB 1.551 15 residues pruned to eliminate duplicates Z: 48 46.957 2.122 1.038 0.654 0.957 0.702 CB 1.434 47 residues pruned to eliminate duplicates Z: 47 31.595 1.968 0.778 0.595 0.957 0.630 CB 1.271 49 residues pruned to eliminate duplicates Z: 17 46.421 2.271 1.396 0.932 1.000 0.375 CA 1.490 17 residues pruned to eliminate duplicates Z: 18 43.496 2.233 1.043 0.939 1.000 0.824 CA 1.606 18 residues pruned to eliminate duplicates Z: 20 41.706 2.321 0.940 0.898 1.000 0.947 CA 1.520 20 residues pruned to eliminate duplicates Z: 16 33.107 2.135 0.899 0.925 1.000 0.867 CA 1.480 16 residues pruned to eliminate duplicates Z: 42 43.461 2.132 1.132 0.630 0.902 0.707 CB 1.464 42 residues pruned to eliminate duplicates Z: 6 3.579 1.732 0.152 0.292 0.800 0.400 CB 1.267 Z: 48 42.514 2.144 0.947 0.599 0.894 0.660 CB 1.513 48 residues pruned to eliminate duplicates Z: 15 40.832 2.159 1.313 0.928 1.000 0.714 CB 1.531 16 residues pruned to eliminate duplicates Z: 6 3.056 1.949 0.103 0.407 0.600 0.600 CB 1.168 6 residues pruned to eliminate duplicates Z: 39 40.314 2.146 0.728 0.658 0.947 0.789 CB 1.607 39 residues pruned to eliminate duplicates Z: 11 7.114 1.930 0.323 0.515 0.800 0.700 CB 1.085 11 residues pruned to eliminate duplicates Z: 19 41.696 2.317 1.080 0.884 0.944 0.667 CB 1.560 19 residues pruned to eliminate duplicates Z: 10 20.156 1.969 0.794 0.930 1.000 0.889 CB 1.330 10 residues pruned to eliminate duplicates Z: 20 35.254 2.219 0.770 0.820 0.947 0.842 CB 1.647 20 residues pruned to eliminate duplicates Z: 10 16.484 2.172 0.683 0.438 1.000 0.889 CB 1.602 10 residues pruned to eliminate duplicates Z: 19 32.022 2.162 0.821 0.890 0.944 0.833 CA 1.461 19 residues pruned to eliminate duplicates Z: 16 31.219 2.145 0.765 0.922 1.000 1.000 CA 1.497 16 residues pruned to eliminate duplicates Z: 47 33.863 1.984 0.783 0.605 0.978 0.674 CB 1.305 45 residues pruned to eliminate duplicates Z: 44 43.755 2.175 1.023 0.646 0.907 0.744 CB 1.459 44 residues pruned to eliminate duplicates Z: 46 36.547 2.028 0.860 0.645 0.933 0.667 CB 1.352 89 residues pruned to eliminate duplicates Z: 16 30.741 2.094 1.035 0.863 1.000 0.733 CB 1.367 16 residues pruned to eliminate duplicates Z: 34 36.634 2.079 0.724 0.717 0.939 0.727 CB 1.556 34 residues pruned to eliminate duplicates Z: 18 49.332 2.222 1.319 0.940 1.000 0.765 CB 1.613 18 residues pruned to eliminate duplicates Z: 19 34.783 2.280 0.836 0.885 0.889 0.778 CA 1.591 Z: 19 40.614 2.207 1.001 0.930 1.000 0.944 CA 1.516 19 residues pruned to eliminate duplicates Z: 12 15.158 1.766 0.890 0.486 0.909 0.727 CB 1.528 Z: 21 34.041 2.180 0.990 0.818 0.900 0.750 CA 1.479 20 residues pruned to eliminate duplicates Z: 19 48.429 2.299 1.382 0.884 0.944 0.444 CB 1.595 20 residues pruned to eliminate duplicates Z: 16 32.558 2.154 0.815 0.938 1.000 0.733 CB 1.495 16 residues pruned to eliminate duplicates Z: 11 17.839 1.892 0.652 0.925 1.000 0.700 CA 1.266 11 residues pruned to eliminate duplicates Z: 14 21.364 1.989 0.659 0.873 1.000 0.615 CB 1.307 14 residues pruned to eliminate duplicates Z: 13 17.521 2.012 0.266 0.935 1.000 0.833 CA 1.383 13 residues pruned to eliminate duplicates Z: 20 39.852 2.310 0.989 0.875 0.947 0.684 CA 1.528 19 residues pruned to eliminate duplicates Z: 7 9.341 1.752 0.858 0.567 0.833 0.833 O 1.318 Z: 36 26.119 2.081 0.473 0.573 0.914 0.743 CB 1.469 36 residues pruned to eliminate duplicates Z: 9 14.035 1.965 0.439 0.899 1.000 0.875 CB 1.254 9 residues pruned to eliminate duplicates Z: 15 20.414 1.944 0.480 0.902 1.000 0.714 CB 1.353 15 residues pruned to eliminate duplicates Z: 9 18.087 1.913 0.675 0.925 1.000 1.000 CB 1.401 9 residues pruned to eliminate duplicates Z: 19 48.764 2.179 1.360 0.940 1.000 0.556 CA 1.552 19 residues pruned to eliminate duplicates Z: 19 41.018 2.225 1.273 0.889 0.944 0.611 CB 1.457 20 residues pruned to eliminate duplicates Z: 50 39.395 2.099 0.799 0.575 0.918 0.633 CB 1.509 31 residues pruned to eliminate duplicates Z: 14 25.501 2.014 0.847 0.942 1.000 0.769 CB 1.319 14 residues pruned to eliminate duplicates Z: 9 7.198 1.883 0.706 0.291 0.875 0.375 CB 1.145 9 residues pruned to eliminate duplicates Z: 10 13.448 1.904 0.423 0.920 1.000 0.778 CB 1.165 10 residues pruned to eliminate duplicates Z: 6 5.592 1.944 -0.165 0.635 1.000 0.800 CB 1.358 Z: 19 38.581 2.137 1.127 0.910 0.944 0.500 CA 1.502 19 residues pruned to eliminate duplicates Z: 10 12.340 1.920 0.189 0.920 1.000 0.889 CB 1.268 10 residues pruned to eliminate duplicates Z: 50 38.999 2.124 0.861 0.592 0.878 0.776 CB 1.471 50 residues pruned to eliminate duplicates Z: 19 42.015 2.195 1.144 0.893 1.000 0.611 CA 1.511 19 residues pruned to eliminate duplicates Z: 10 15.631 1.921 0.492 0.870 1.000 0.889 CB 1.327 10 residues pruned to eliminate duplicates Z: 21 36.033 2.194 0.851 0.882 1.000 0.850 CB 1.436 21 residues pruned to eliminate duplicates Z: 30 25.386 1.973 0.563 0.620 0.966 0.862 CB 1.413 30 residues pruned to eliminate duplicates Z: 34 55.739 2.261 1.251 0.694 0.970 0.758 CB 1.646 50 residues pruned to eliminate duplicates Z: 46 40.986 2.074 0.813 0.643 0.911 0.756 CB 1.561 46 residues pruned to eliminate duplicates Z: 15 31.159 2.206 0.748 0.900 1.000 0.929 CA 1.543 15 residues pruned to eliminate duplicates Z: 17 17.095 2.035 0.722 0.483 0.875 0.812 CB 1.418 17 residues pruned to eliminate duplicates Z: 10 21.335 1.933 0.970 0.934 1.000 0.778 CA 1.302 10 residues pruned to eliminate duplicates Z: 48 34.594 1.971 0.787 0.643 0.957 0.723 CB 1.309 48 residues pruned to eliminate duplicates Z: 45 27.320 1.995 0.478 0.579 0.977 0.682 CB 1.325 45 residues pruned to eliminate duplicates Z: 18 46.700 2.206 1.235 0.941 1.000 0.824 CA 1.594 18 residues pruned to eliminate duplicates Z: 13 21.868 2.058 0.564 0.945 1.000 0.667 CB 1.357 13 residues pruned to eliminate duplicates Z: 7 3.462 1.730 -0.320 0.532 1.000 0.667 CB 1.164 Z: 19 29.758 2.159 0.561 0.921 1.000 0.833 CA 1.464 19 residues pruned to eliminate duplicates Z: 48 32.672 1.962 0.754 0.616 0.936 0.723 CB 1.326 48 residues pruned to eliminate duplicates Z: 17 14.184 1.841 0.678 0.464 0.875 0.500 CA 1.361 4 residues pruned to eliminate duplicates Z: 19 38.464 2.179 1.094 0.893 0.944 0.556 CA 1.511 19 residues pruned to eliminate duplicates Z: 13 21.925 2.050 0.540 0.948 1.000 0.917 CB 1.385 13 residues pruned to eliminate duplicates Z: 42 39.688 2.117 0.898 0.622 0.902 0.780 CB 1.524 42 residues pruned to eliminate duplicates Z: 70 33.794 1.976 0.481 0.553 0.957 0.652 CB 1.381 70 residues pruned to eliminate duplicates Z: 13 7.879 1.764 0.392 0.427 0.833 0.583 CB 1.200 12 residues pruned to eliminate duplicates Z: 41 47.592 2.189 1.109 0.642 0.925 0.650 CB 1.543 41 residues pruned to eliminate duplicates Z: 48 44.239 2.134 1.027 0.611 0.936 0.702 CB 1.434 49 residues pruned to eliminate duplicates Z: 47 36.258 2.019 0.771 0.657 0.957 0.739 CB 1.351 47 residues pruned to eliminate duplicates Z: 47 29.546 1.952 0.685 0.607 0.978 0.717 CB 1.224 47 residues pruned to eliminate duplicates Z: 6 3.728 1.717 -0.097 0.550 0.800 0.600 N 1.279 Z: 54 27.622 1.922 0.551 0.603 0.925 0.698 CB 1.248 54 residues pruned to eliminate duplicates Z: 42 43.597 2.185 0.973 0.650 0.902 0.780 CB 1.523 42 residues pruned to eliminate duplicates Z: 42 48.841 2.199 1.162 0.665 0.927 0.756 CB 1.486 42 residues pruned to eliminate duplicates Z: 11 18.837 2.063 0.667 0.929 0.900 0.700 CB 1.347 11 residues pruned to eliminate duplicates Z: 36 46.807 2.204 0.972 0.659 0.943 0.829 CB 1.666 36 residues pruned to eliminate duplicates Z: 48 47.467 2.162 0.934 0.655 0.915 0.702 CB 1.567 47 residues pruned to eliminate duplicates Z: 8 7.792 1.862 0.214 0.539 1.000 0.714 CB 1.254 8 residues pruned to eliminate duplicates Z: 36 37.818 2.068 0.819 0.700 1.000 0.829 CB 1.416 36 residues pruned to eliminate duplicates Z: 69 37.343 1.977 0.719 0.585 0.897 0.676 CB 1.369 69 residues pruned to eliminate duplicates Z: 11 10.499 1.882 0.531 0.524 0.900 0.700 CB 1.250 11 residues pruned to eliminate duplicates Z: 12 10.168 1.601 0.780 0.571 0.818 0.727 CB 1.228 11 residues pruned to eliminate duplicates Z: 9 16.214 1.912 0.679 0.923 1.000 0.500 CB 1.255 9 residues pruned to eliminate duplicates Z: 9 9.651 1.928 0.438 0.579 0.875 0.625 CB 1.303 Z: 12 18.802 2.041 0.462 0.933 1.000 0.455 CB 1.326 12 residues pruned to eliminate duplicates Z: 7 5.204 1.673 0.326 0.385 0.833 0.833 N 1.297 Z: 13 13.993 2.038 0.492 0.457 0.917 0.833 CB 1.514 13 residues pruned to eliminate duplicates Z: 14 14.787 1.928 0.201 0.940 1.000 0.923 CA 1.229 14 residues pruned to eliminate duplicates Z: 10 16.323 2.078 0.568 0.812 0.889 0.778 CA 1.432 10 residues pruned to eliminate duplicates Z: 11 7.664 1.786 0.424 0.484 0.800 0.600 CB 1.211 12 residues pruned to eliminate duplicates Z: 35 47.793 2.249 1.011 0.693 0.912 0.853 CA 1.666 35 residues pruned to eliminate duplicates Z: 16 33.421 2.118 0.946 0.925 1.000 0.933 CA 1.469 16 residues pruned to eliminate duplicates Z: 16 32.170 2.098 0.961 0.913 1.000 0.867 CB 1.429 16 residues pruned to eliminate duplicates Z: 10 16.907 1.954 0.495 0.905 1.000 0.889 CA 1.373 10 residues pruned to eliminate duplicates Z: 7 5.457 1.531 0.593 0.427 0.833 0.333 C 1.182 Z: 11 16.397 2.004 0.661 0.489 1.000 0.900 CA 1.574 10 residues pruned to eliminate duplicates Z: 7 9.176 1.804 0.425 0.483 1.000 0.833 CA 1.482 Z: 11 17.750 1.906 0.764 0.868 1.000 0.800 CA 1.221 11 residues pruned to eliminate duplicates Z: 45 33.973 2.097 0.712 0.609 0.864 0.727 CB 1.490 45 residues pruned to eliminate duplicates Z: 9 4.219 1.746 0.216 0.401 0.750 0.375 CB 1.039 Z: 29 20.245 1.887 0.592 0.624 0.929 0.786 CB 1.221 29 residues pruned to eliminate duplicates Z: 9 3.508 1.522 0.691 0.407 0.750 0.500 CA 0.708 9 residues pruned to eliminate duplicates Z: 12 8.480 1.794 0.491 0.321 0.909 0.727 CB 1.281 11 residues pruned to eliminate duplicates Z: 29 42.729 2.136 1.010 0.702 0.964 0.857 CB 1.622 29 residues pruned to eliminate duplicates Z: 8 4.528 1.853 -0.163 0.563 1.000 0.429 CB 1.038 7 residues pruned to eliminate duplicates Z: 12 21.288 1.976 0.971 0.702 1.000 0.545 CB 1.371 12 residues pruned to eliminate duplicates Z: 49 47.304 2.146 0.910 0.606 0.938 0.750 CB 1.607 49 residues pruned to eliminate duplicates Z: 8 7.907 1.753 0.565 0.711 0.857 0.857 CB 1.050 Z: 10 11.817 1.903 0.203 0.920 1.000 1.000 CB 1.212 10 residues pruned to eliminate duplicates Z: 46 28.142 1.882 0.826 0.585 0.933 0.644 CB 1.206 46 residues pruned to eliminate duplicates Z: 19 21.187 2.075 0.605 0.517 0.944 0.611 CA 1.560 19 residues pruned to eliminate duplicates 7 1.672 1.439 0.384 0.366 0.833 0.333 CB 0.475 ? Z: 11 11.535 1.916 0.702 0.329 1.000 0.600 CB 1.351 11 residues pruned to eliminate duplicates Z: 44 42.500 2.125 0.793 0.658 0.930 0.791 CB 1.580 44 residues pruned to eliminate duplicates Z: 7 5.120 1.781 -0.066 0.711 0.833 0.833 O 1.245 Z: 24 49.385 2.188 1.330 0.810 0.957 0.696 CB 1.612 24 residues pruned to eliminate duplicates 7 1.445 1.534 0.188 0.442 0.500 0.500 CB 0.687 ? 182 residues left after pruning, divided into chains as follows: A: 41 B: 47 C: 94 CC for partial structure against native data = 42.34 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.298, Contrast = 0.503, Connect. = 0.772 for dens.mod. cycle 1 = 0.298, Contrast = 0.566, Connect. = 0.795 for dens.mod. cycle 2 = 0.297, Contrast = 0.693, Connect. = 0.825 for dens.mod. cycle 3 = 0.297, Contrast = 0.709, Connect. = 0.829 for dens.mod. cycle 4 = 0.297, Contrast = 0.721, Connect. = 0.830 for dens.mod. cycle 5 = 0.297, Contrast = 0.725, Connect. = 0.832 for dens.mod. cycle 6 = 0.297, Contrast = 0.729, Connect. = 0.833 for dens.mod. cycle 7 = 0.297, Contrast = 0.730, Connect. = 0.834 for dens.mod. cycle 8 = 0.297, Contrast = 0.732, Connect. = 0.834 for dens.mod. cycle 9 = 0.297, Contrast = 0.731, Connect. = 0.834 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 958 peaks > 0.5 sigma used to seed fragment search Space for about 292 unique residues taking solvent into account 201 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 19 52.293 2.397 1.308 0.872 0.889 0.667 CA 1.826 B: 20 45.966 2.354 1.049 0.921 1.000 0.474 CA 1.538 19 residues pruned to eliminate duplicates C: 20 55.346 2.323 1.269 0.827 1.000 0.421 CB 1.815 21 residues pruned to eliminate duplicates D: 21 36.764 2.362 0.571 0.835 1.000 0.850 CA 1.659 20 residues pruned to eliminate duplicates E: 20 33.831 2.173 0.825 0.901 0.947 0.895 CA 1.474 F: 19 53.301 2.456 1.171 0.873 1.000 0.778 CA 1.717 19 residues pruned to eliminate duplicates G: 19 40.178 2.389 0.663 0.901 1.000 0.778 CA 1.702 19 residues pruned to eliminate duplicates H: 42 45.715 2.241 0.836 0.634 0.902 0.707 CB 1.695 20 residues pruned to eliminate duplicates I: 34 49.011 2.351 0.839 0.690 0.939 0.788 CA 1.766 41 residues pruned to eliminate duplicates J: 18 55.197 2.442 1.046 0.952 1.000 0.647 CA 1.845 18 residues pruned to eliminate duplicates K: 18 43.170 2.266 0.886 0.939 1.000 0.765 CA 1.702 19 residues pruned to eliminate duplicates L: 12 9.213 1.833 0.596 0.447 0.727 0.636 N 1.379 M: 19 42.627 2.253 0.895 0.899 1.000 0.333 CA 1.682 18 residues pruned to eliminate duplicates N: 14 16.738 1.940 0.180 0.931 1.000 0.692 CA 1.417 O: 47 31.221 2.061 0.553 0.568 0.935 0.609 CB 1.442 14 residues pruned to eliminate duplicates P: 44 39.180 2.155 0.592 0.610 0.953 0.698 CB 1.646 32 residues pruned to eliminate duplicates Q: 47 32.789 2.073 0.513 0.612 0.957 0.804 CB 1.450 47 residues pruned to eliminate duplicates R: 15 31.437 2.144 0.895 0.938 1.000 0.571 CB 1.438 S: 19 44.717 2.436 0.948 0.875 0.944 0.667 CA 1.710 19 residues pruned to eliminate duplicates T: 34 39.718 2.274 0.683 0.670 0.909 0.727 CB 1.699 22 residues pruned to eliminate duplicates U: 31 45.471 2.192 0.907 0.711 0.967 0.733 CB 1.697 31 residues pruned to eliminate duplicates V: 16 35.195 2.199 0.727 0.922 1.000 0.867 CA 1.682 15 residues pruned to eliminate duplicates W: 11 11.677 1.799 0.465 0.539 1.000 0.600 CB 1.349 10 residues pruned to eliminate duplicates X: 19 27.928 2.162 0.390 0.907 1.000 0.889 CA 1.557 19 residues pruned to eliminate duplicates Y: 16 37.482 2.303 0.858 0.904 0.933 0.867 CA 1.726 16 residues pruned to eliminate duplicates Z: 13 24.857 2.121 0.455 0.939 1.000 0.750 CA 1.617 13 residues pruned to eliminate duplicates Z: 11 16.761 1.787 0.778 0.844 1.000 0.800 CB 1.241 Z: 19 45.733 2.229 0.992 0.942 1.000 0.833 CA 1.684 19 residues pruned to eliminate duplicates Z: 49 40.610 2.168 0.973 0.538 0.875 0.646 CB 1.508 47 residues pruned to eliminate duplicates Z: 20 37.394 2.258 0.810 0.850 1.000 0.842 CA 1.555 20 residues pruned to eliminate duplicates Z: 19 38.891 2.218 0.919 0.915 0.889 0.500 CA 1.713 19 residues pruned to eliminate duplicates Z: 15 27.963 2.031 0.664 0.932 1.000 0.786 CA 1.545 15 residues pruned to eliminate duplicates Z: 15 32.812 2.112 0.752 0.937 1.000 0.429 CB 1.649 15 residues pruned to eliminate duplicates Z: 19 36.316 2.357 0.528 0.886 1.000 0.889 CA 1.715 19 residues pruned to eliminate duplicates Z: 19 41.836 2.226 0.843 0.931 1.000 0.722 CA 1.681 19 residues pruned to eliminate duplicates Z: 39 41.178 2.231 0.851 0.623 0.895 0.737 CB 1.609 39 residues pruned to eliminate duplicates Z: 48 34.998 2.064 0.641 0.579 0.915 0.617 CB 1.526 48 residues pruned to eliminate duplicates Z: 16 36.180 2.162 0.841 0.910 1.000 0.800 CA 1.665 16 residues pruned to eliminate duplicates Z: 18 43.970 2.276 0.944 0.924 1.000 0.824 CA 1.693 18 residues pruned to eliminate duplicates Z: 15 20.104 1.978 0.331 0.881 0.929 0.571 CA 1.591 15 residues pruned to eliminate duplicates Z: 17 20.573 1.831 0.503 0.910 1.000 0.625 CA 1.326 17 residues pruned to eliminate duplicates Z: 32 40.738 2.140 0.945 0.691 0.935 0.645 CB 1.578 32 residues pruned to eliminate duplicates Z: 38 39.521 2.116 0.800 0.664 0.892 0.595 CB 1.643 38 residues pruned to eliminate duplicates Z: 44 41.008 2.216 0.720 0.625 0.907 0.721 CB 1.609 44 residues pruned to eliminate duplicates Z: 18 43.571 2.294 0.822 0.939 1.000 0.824 CA 1.758 18 residues pruned to eliminate duplicates Z: 35 38.273 2.114 0.673 0.686 0.971 0.735 CB 1.611 35 residues pruned to eliminate duplicates Z: 88 46.282 2.090 0.563 0.629 0.897 0.736 CB 1.501 82 residues pruned to eliminate duplicates Z: 13 13.856 2.012 0.257 0.510 1.000 0.667 CB 1.565 13 residues pruned to eliminate duplicates Z: 19 46.679 2.447 1.078 0.883 0.944 0.778 CA 1.656 19 residues pruned to eliminate duplicates Z: 42 38.686 2.162 0.676 0.620 0.902 0.707 CB 1.650 42 residues pruned to eliminate duplicates Z: 42 40.948 2.265 0.738 0.649 0.878 0.683 CB 1.610 42 residues pruned to eliminate duplicates Z: 17 35.691 2.268 0.591 0.910 1.000 0.875 CA 1.755 17 residues pruned to eliminate duplicates Z: 19 31.969 2.383 0.542 0.847 0.944 0.778 CA 1.612 19 residues pruned to eliminate duplicates Z: 16 35.760 2.198 0.807 0.920 1.000 0.400 CB 1.638 16 residues pruned to eliminate duplicates Z: 15 32.046 2.081 0.925 0.940 1.000 0.857 CA 1.485 15 residues pruned to eliminate duplicates Z: 21 42.088 2.257 1.015 0.826 0.950 0.650 CA 1.643 21 residues pruned to eliminate duplicates Z: 19 42.099 2.231 0.867 0.921 1.000 0.778 CA 1.676 19 residues pruned to eliminate duplicates Z: 48 52.247 2.254 0.844 0.631 0.936 0.702 CB 1.731 47 residues pruned to eliminate duplicates Z: 38 36.993 2.156 0.735 0.659 0.892 0.514 CB 1.574 39 residues pruned to eliminate duplicates Z: 11 18.274 1.949 0.622 0.897 1.000 0.600 CA 1.308 11 residues pruned to eliminate duplicates Z: 16 33.112 2.180 0.673 0.896 1.000 0.867 CA 1.678 16 residues pruned to eliminate duplicates Z: 16 13.254 1.882 0.089 0.889 0.933 0.733 CA 1.288 16 residues pruned to eliminate duplicates Z: 54 29.855 2.040 0.334 0.603 0.925 0.698 CB 1.479 54 residues pruned to eliminate duplicates Z: 46 32.448 2.070 0.537 0.605 0.956 0.711 CB 1.440 46 residues pruned to eliminate duplicates Z: 9 10.272 1.967 0.340 0.511 0.875 0.625 CB 1.557 Z: 11 17.155 1.916 0.514 0.925 1.000 0.900 CB 1.313 11 residues pruned to eliminate duplicates Z: 47 33.309 2.069 0.470 0.599 0.978 0.696 CB 1.502 47 residues pruned to eliminate duplicates Z: 13 5.861 1.834 0.316 0.332 0.750 0.500 CB 1.124 13 residues pruned to eliminate duplicates Z: 10 18.424 1.937 0.634 0.637 1.000 0.889 CB 1.706 10 residues pruned to eliminate duplicates Z: 20 36.378 2.291 0.699 0.840 1.000 0.842 CA 1.600 20 residues pruned to eliminate duplicates Z: 12 8.455 1.975 0.350 0.486 0.818 0.545 CB 1.185 12 residues pruned to eliminate duplicates Z: 20 29.262 2.160 0.506 0.944 1.000 0.947 CA 1.429 20 residues pruned to eliminate duplicates Z: 21 39.337 2.325 0.916 0.840 0.950 0.650 CA 1.551 21 residues pruned to eliminate duplicates Z: 9 12.762 1.999 0.204 0.887 1.000 0.625 CB 1.351 9 residues pruned to eliminate duplicates Z: 13 18.553 1.962 0.532 0.910 0.833 0.417 CB 1.516 13 residues pruned to eliminate duplicates Z: 9 16.726 1.893 0.989 0.710 1.000 0.875 CA 1.297 9 residues pruned to eliminate duplicates Z: 8 16.584 2.025 0.333 0.907 1.000 1.000 CB 1.650 8 residues pruned to eliminate duplicates Z: 10 21.949 1.956 0.920 0.918 1.000 0.778 CA 1.374 10 residues pruned to eliminate duplicates Z: 42 42.824 2.249 0.877 0.637 0.927 0.732 CB 1.504 42 residues pruned to eliminate duplicates Z: 48 43.504 2.206 0.757 0.582 0.936 0.553 CB 1.616 48 residues pruned to eliminate duplicates Z: 35 37.814 2.233 0.656 0.671 0.912 0.765 CA 1.642 35 residues pruned to eliminate duplicates Z: 20 40.969 2.202 0.962 0.922 1.000 0.579 CA 1.529 20 residues pruned to eliminate duplicates Z: 15 21.260 1.967 0.509 0.897 0.929 0.500 CA 1.475 15 residues pruned to eliminate duplicates Z: 20 42.786 2.145 1.031 0.939 1.000 0.789 CA 1.566 20 residues pruned to eliminate duplicates Z: 9 15.221 1.925 0.700 0.609 0.875 0.750 CB 1.694 9 residues pruned to eliminate duplicates Z: 12 17.409 2.118 0.392 0.670 0.909 0.727 CB 1.675 13 residues pruned to eliminate duplicates Z: 9 11.342 2.026 0.046 0.891 1.000 0.875 CB 1.360 9 residues pruned to eliminate duplicates Z: 8 9.650 1.956 0.350 0.706 0.857 0.857 CB 1.337 8 residues pruned to eliminate duplicates Z: 74 42.970 2.057 0.596 0.589 0.932 0.658 CB 1.510 91 residues pruned to eliminate duplicates Z: 47 43.088 2.225 0.713 0.577 0.913 0.696 CB 1.695 47 residues pruned to eliminate duplicates Z: 47 33.806 2.062 0.559 0.614 0.978 0.696 CB 1.424 47 residues pruned to eliminate duplicates Z: 12 15.751 2.069 0.363 0.542 1.000 0.727 CB 1.615 Z: 14 14.157 1.856 0.425 0.541 0.923 0.538 CB 1.546 15 residues pruned to eliminate duplicates Z: 9 7.923 1.919 0.369 0.595 0.750 0.500 CB 1.298 8 residues pruned to eliminate duplicates Z: 9 9.478 1.903 0.509 0.614 0.750 0.625 CB 1.396 9 residues pruned to eliminate duplicates Z: 46 32.772 2.035 0.575 0.591 0.911 0.667 CB 1.533 46 residues pruned to eliminate duplicates Z: 49 46.533 2.208 0.750 0.607 0.958 0.646 CB 1.638 49 residues pruned to eliminate duplicates Z: 10 6.628 1.959 0.381 0.386 0.778 0.444 CB 1.186 9 residues pruned to eliminate duplicates Z: 20 33.370 2.371 0.703 0.849 0.895 0.789 CA 1.571 20 residues pruned to eliminate duplicates Z: 8 15.121 2.215 0.485 0.610 0.857 0.571 CB 1.826 8 residues pruned to eliminate duplicates Z: 10 8.680 1.978 -0.173 0.920 1.000 1.000 CB 1.245 10 residues pruned to eliminate duplicates Z: 38 37.206 2.170 0.679 0.655 0.865 0.730 CB 1.681 50 residues pruned to eliminate duplicates Z: 10 13.416 2.003 0.367 0.920 1.000 0.778 CB 1.150 10 residues pruned to eliminate duplicates Z: 31 46.465 2.200 0.918 0.710 0.967 0.667 CB 1.719 31 residues pruned to eliminate duplicates Z: 22 19.725 2.030 0.480 0.551 1.000 0.619 CB 1.363 22 residues pruned to eliminate duplicates Z: 15 14.986 1.936 0.189 0.863 0.929 0.643 CA 1.375 15 residues pruned to eliminate duplicates Z: 12 6.584 1.977 0.071 0.427 0.818 0.455 CB 1.236 11 residues pruned to eliminate duplicates Z: 14 26.689 2.052 0.698 0.932 1.000 0.615 CB 1.484 14 residues pruned to eliminate duplicates Z: 18 46.597 2.270 0.981 0.942 1.000 0.706 CA 1.743 18 residues pruned to eliminate duplicates Z: 19 30.473 2.148 0.609 0.916 0.944 0.889 CA 1.555 19 residues pruned to eliminate duplicates Z: 51 31.908 2.029 0.399 0.633 0.960 0.720 CB 1.462 51 residues pruned to eliminate duplicates Z: 6 9.235 2.046 0.451 0.636 0.800 0.800 CB 1.531 6 residues pruned to eliminate duplicates Z: 44 40.414 2.157 0.695 0.644 0.907 0.721 CB 1.625 44 residues pruned to eliminate duplicates Z: 8 10.039 1.916 0.427 0.583 1.000 0.714 CB 1.281 Z: 85 41.372 2.044 0.480 0.574 0.940 0.619 CB 1.477 70 residues pruned to eliminate duplicates Z: 10 14.768 1.984 0.454 0.930 1.000 0.444 CB 1.193 10 residues pruned to eliminate duplicates Z: 10 6.086 1.765 0.667 0.412 0.778 0.444 CB 0.973 9 residues pruned to eliminate duplicates Z: 13 25.993 2.034 0.691 0.945 1.000 0.333 CA 1.510 13 residues pruned to eliminate duplicates Z: 56 27.738 2.005 0.330 0.558 0.945 0.745 CB 1.402 55 residues pruned to eliminate duplicates Z: 13 26.111 2.105 0.665 0.934 1.000 0.500 CB 1.500 13 residues pruned to eliminate duplicates Z: 46 28.474 1.999 0.442 0.600 0.911 0.689 CB 1.470 46 residues pruned to eliminate duplicates Z: 35 37.117 2.235 1.003 0.580 0.824 0.647 CB 1.600 35 residues pruned to eliminate duplicates Z: 28 19.460 1.908 0.632 0.531 0.889 0.556 CB 1.312 28 residues pruned to eliminate duplicates Z: 11 17.478 1.931 0.575 0.887 1.000 0.900 CA 1.309 11 residues pruned to eliminate duplicates Z: 7 3.622 1.798 0.382 0.244 0.667 0.500 CB 1.200 7 residues pruned to eliminate duplicates Z: 15 10.685 1.892 0.549 0.295 0.929 0.500 CB 1.320 15 residues pruned to eliminate duplicates Z: 17 16.067 1.952 0.462 0.544 0.938 0.500 CB 1.438 16 residues pruned to eliminate duplicates Z: 7 4.880 1.870 0.165 0.521 0.833 0.333 CB 1.075 Z: 29 43.793 2.228 0.891 0.733 0.964 0.643 CB 1.653 29 residues pruned to eliminate duplicates Z: 6 6.059 1.991 0.002 0.457 1.000 0.400 CB 1.421 8 residues pruned to eliminate duplicates Z: 16 25.777 1.891 0.872 0.929 0.867 0.667 CB 1.518 16 residues pruned to eliminate duplicates Z: 55 32.238 1.960 0.575 0.534 0.926 0.593 CB 1.485 49 residues pruned to eliminate duplicates Z: 16 10.773 1.815 0.553 0.351 0.867 0.600 CB 1.338 66 residues pruned to eliminate duplicates Z: 36 44.410 2.297 0.690 0.660 0.943 0.771 CA 1.768 Z: 10 12.025 2.000 0.575 0.459 0.889 0.778 CA 1.492 10 residues pruned to eliminate duplicates Z: 9 21.163 1.947 1.029 0.911 1.000 0.750 CA 1.342 9 residues pruned to eliminate duplicates Z: 9 13.034 1.994 0.337 0.887 1.000 0.500 CB 1.246 9 residues pruned to eliminate duplicates Z: 14 26.249 2.081 0.690 0.938 0.923 0.462 CB 1.559 14 residues pruned to eliminate duplicates Z: 35 37.567 2.103 0.701 0.729 1.000 0.824 CB 1.465 35 residues pruned to eliminate duplicates Z: 11 15.057 1.779 0.570 0.828 1.000 0.800 CB 1.284 11 residues pruned to eliminate duplicates Z: 7 9.973 2.042 -0.010 0.870 1.000 0.833 CB 1.470 7 residues pruned to eliminate duplicates Z: 14 20.965 2.067 0.519 0.889 0.846 0.615 CB 1.575 14 residues pruned to eliminate duplicates Z: 11 12.887 1.922 0.445 0.893 1.000 0.700 CB 1.053 11 residues pruned to eliminate duplicates Z: 38 40.852 2.198 0.675 0.670 0.892 0.676 CB 1.749 38 residues pruned to eliminate duplicates Z: 47 33.975 2.086 0.544 0.614 0.957 0.696 CB 1.459 47 residues pruned to eliminate duplicates Z: 36 33.597 2.083 0.641 0.657 0.886 0.686 CB 1.622 36 residues pruned to eliminate duplicates Z: 23 25.660 2.054 0.752 0.635 1.000 0.818 CB 1.339 24 residues pruned to eliminate duplicates Z: 38 32.094 2.005 0.710 0.643 0.973 0.568 CB 1.384 38 residues pruned to eliminate duplicates Z: 11 6.815 1.828 0.182 0.399 0.900 0.400 CB 1.234 Z: 7 4.193 1.980 -0.312 0.686 1.000 1.000 CB 1.059 7 residues pruned to eliminate duplicates Z: 15 14.057 1.888 0.230 0.872 0.929 0.786 CA 1.270 15 residues pruned to eliminate duplicates Z: 70 46.916 2.105 0.748 0.600 0.913 0.725 CB 1.529 91 residues pruned to eliminate duplicates Z: 7 13.763 1.998 0.487 0.872 1.000 1.000 CA 1.378 7 residues pruned to eliminate duplicates Z: 10 10.946 2.037 0.400 0.404 0.889 0.556 CA 1.592 10 residues pruned to eliminate duplicates Z: 9 2.343 1.530 0.322 0.347 0.500 0.500 CB 0.967 9 residues pruned to eliminate duplicates Z: 7 4.185 1.480 0.997 0.512 0.667 0.500 N 0.857 Z: 11 11.369 2.038 0.655 0.293 0.900 0.500 CB 1.492 10 residues pruned to eliminate duplicates Z: 22 18.686 1.991 0.634 0.582 0.905 0.667 CB 1.281 22 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 2.679 1.627 0.523 0.299 0.800 0.800 CA 0.757 Z: 6 5.958 1.778 0.649 0.231 0.800 0.600 O 1.554 Z: 22 34.537 2.117 0.677 0.843 1.000 0.810 CA 1.581 22 residues pruned to eliminate duplicates Z: 30 43.682 2.258 0.681 0.744 0.966 0.828 CB 1.780 30 residues pruned to eliminate duplicates Z: 31 39.793 2.206 0.840 0.670 0.933 0.667 CB 1.639 31 residues pruned to eliminate duplicates Z: 39 36.649 2.045 0.865 0.598 0.895 0.711 CB 1.586 39 residues pruned to eliminate duplicates Z: 31 37.370 2.190 0.579 0.710 0.933 0.733 CB 1.747 31 residues pruned to eliminate duplicates Z: 39 34.087 2.120 0.629 0.644 0.895 0.711 CB 1.565 39 residues pruned to eliminate duplicates Z: 31 44.780 2.176 0.804 0.690 1.000 0.700 CA 1.750 31 residues pruned to eliminate duplicates Z: 31 44.250 2.189 0.925 0.685 0.933 0.700 CB 1.734 31 residues pruned to eliminate duplicates Z: 45 40.064 2.123 0.771 0.618 0.932 0.636 CB 1.542 45 residues pruned to eliminate duplicates Z: 33 33.652 2.115 0.661 0.677 0.906 0.531 CB 1.588 33 residues pruned to eliminate duplicates Z: 38 33.611 2.122 0.642 0.576 0.892 0.676 CB 1.653 38 residues pruned to eliminate duplicates Z: 38 42.896 2.193 0.813 0.667 0.892 0.568 CB 1.704 38 residues pruned to eliminate duplicates Z: 31 48.175 2.226 0.951 0.704 0.967 0.600 CB 1.741 31 residues pruned to eliminate duplicates Z: 44 42.332 2.172 0.756 0.652 0.930 0.581 CB 1.580 44 residues pruned to eliminate duplicates Z: 31 39.553 2.194 0.910 0.658 0.900 0.500 CB 1.652 31 residues pruned to eliminate duplicates Z: 31 42.869 2.206 0.884 0.685 0.933 0.567 CB 1.702 31 residues pruned to eliminate duplicates Z: 62 53.057 2.137 0.855 0.649 0.951 0.721 CB 1.569 62 residues pruned to eliminate duplicates Z: 46 36.844 2.083 0.697 0.622 0.889 0.689 CB 1.557 46 residues pruned to eliminate duplicates Z: 31 45.295 2.194 0.939 0.714 0.933 0.600 CB 1.716 31 residues pruned to eliminate duplicates Z: 31 43.221 2.194 0.829 0.705 0.933 0.633 CA 1.749 31 residues pruned to eliminate duplicates Z: 31 43.481 2.207 0.812 0.725 0.933 0.700 CA 1.735 31 residues pruned to eliminate duplicates Z: 10 13.130 2.172 0.567 0.365 0.889 0.667 CB 1.672 10 residues pruned to eliminate duplicates Z: 32 41.644 2.168 0.921 0.673 0.903 0.645 CB 1.695 32 residues pruned to eliminate duplicates Z: 11 12.193 2.099 0.616 0.409 0.900 0.600 CB 1.390 11 residues pruned to eliminate duplicates Z: 36 37.200 2.135 0.762 0.624 0.886 0.543 CB 1.679 36 residues pruned to eliminate duplicates Z: 45 42.042 2.153 0.737 0.615 0.932 0.659 CB 1.631 45 residues pruned to eliminate duplicates Z: 11 14.007 1.797 0.610 0.560 1.000 0.600 CA 1.444 Z: 6 2.432 1.434 0.181 0.356 0.800 0.600 N 0.938 6 residues pruned to eliminate duplicates Z: 11 10.612 1.872 0.397 0.530 0.900 0.800 CA 1.385 11 residues pruned to eliminate duplicates Z: 9 11.342 1.991 0.393 0.378 1.000 0.625 CA 1.646 9 residues pruned to eliminate duplicates Z: 60 36.483 2.188 0.527 0.537 0.847 0.593 CB 1.618 60 residues pruned to eliminate duplicates Z: 49 42.510 2.235 0.678 0.584 0.917 0.729 CB 1.646 49 residues pruned to eliminate duplicates Z: 49 41.236 2.207 0.802 0.585 0.875 0.708 CB 1.576 49 residues pruned to eliminate duplicates Z: 48 43.565 2.203 0.696 0.609 0.915 0.787 CB 1.676 48 residues pruned to eliminate duplicates Z: 48 44.666 2.218 0.825 0.612 0.894 0.809 CB 1.619 48 residues pruned to eliminate duplicates Z: 6 6.903 1.581 0.559 0.629 1.000 0.800 CB 1.109 Z: 23 34.995 2.222 0.564 0.799 1.000 0.864 CA 1.653 23 residues pruned to eliminate duplicates Z: 43 42.513 2.227 0.829 0.646 0.905 0.786 CB 1.554 43 residues pruned to eliminate duplicates Z: 48 45.400 2.235 0.714 0.623 0.915 0.723 CB 1.682 48 residues pruned to eliminate duplicates Z: 35 49.036 2.344 0.832 0.674 0.941 0.824 CB 1.771 42 residues pruned to eliminate duplicates Z: 19 39.939 2.431 0.797 0.885 0.944 0.889 CA 1.648 19 residues pruned to eliminate duplicates Z: 45 41.036 2.232 0.759 0.614 0.909 0.659 CB 1.556 45 residues pruned to eliminate duplicates Z: 49 44.014 2.210 0.709 0.624 0.917 0.729 CA 1.632 47 residues pruned to eliminate duplicates Z: 19 42.389 2.445 0.821 0.884 0.944 0.778 CA 1.717 19 residues pruned to eliminate duplicates Z: 36 43.295 2.304 0.745 0.637 0.943 0.771 CB 1.697 36 residues pruned to eliminate duplicates Z: 47 43.291 2.256 0.746 0.618 0.870 0.652 CB 1.667 47 residues pruned to eliminate duplicates Z: 41 44.689 2.288 0.812 0.624 0.900 0.650 CB 1.684 41 residues pruned to eliminate duplicates Z: 52 33.673 2.119 0.687 0.512 0.843 0.608 CB 1.546 52 residues pruned to eliminate duplicates Z: 50 49.097 2.219 0.798 0.624 1.000 0.694 CB 1.564 50 residues pruned to eliminate duplicates Z: 48 44.400 2.221 0.799 0.600 0.872 0.617 CB 1.689 48 residues pruned to eliminate duplicates Z: 41 46.145 2.290 0.796 0.666 0.950 0.800 CB 1.602 41 residues pruned to eliminate duplicates Z: 42 46.231 2.264 0.928 0.636 0.902 0.610 CB 1.614 42 residues pruned to eliminate duplicates Z: 48 48.133 2.249 0.807 0.618 0.915 0.638 CB 1.689 48 residues pruned to eliminate duplicates Z: 39 42.609 2.258 0.863 0.593 0.947 0.711 CB 1.587 38 residues pruned to eliminate duplicates Z: 21 44.282 2.397 1.081 0.827 0.950 0.650 CA 1.575 21 residues pruned to eliminate duplicates Z: 47 45.356 2.238 0.839 0.610 0.870 0.696 CB 1.684 49 residues pruned to eliminate duplicates Z: 7 4.946 1.885 0.125 0.365 0.833 0.667 CA 1.321 7 residues pruned to eliminate duplicates Z: 47 51.815 2.247 0.863 0.624 0.957 0.674 CB 1.697 49 residues pruned to eliminate duplicates Z: 6 4.902 1.737 0.490 0.302 0.800 0.400 N 1.321 6 residues pruned to eliminate duplicates Z: 47 43.650 2.227 0.883 0.617 0.891 0.652 CB 1.542 47 residues pruned to eliminate duplicates Z: 50 45.487 2.176 0.847 0.592 0.939 0.633 CB 1.577 50 residues pruned to eliminate duplicates Z: 48 44.397 2.205 0.873 0.607 0.915 0.617 CB 1.548 40 residues pruned to eliminate duplicates Z: 6 7.111 1.748 0.745 0.389 1.000 1.000 CA 1.173 7 residues pruned to eliminate duplicates Z: 6 5.820 1.681 1.315 0.396 0.800 0.400 CB 0.933 6 residues pruned to eliminate duplicates Z: 26 22.305 2.007 0.782 0.515 0.880 0.520 CB 1.397 26 residues pruned to eliminate duplicates Z: 18 21.645 2.063 0.633 0.570 1.000 0.765 CB 1.457 18 residues pruned to eliminate duplicates Z: 48 33.996 2.055 0.491 0.617 1.000 0.766 CB 1.448 46 residues pruned to eliminate duplicates Z: 12 12.369 1.979 0.218 0.740 1.000 0.455 CB 1.247 12 residues pruned to eliminate duplicates Z: 47 32.354 2.090 0.443 0.613 0.957 0.739 CB 1.486 47 residues pruned to eliminate duplicates Z: 50 30.974 2.031 0.485 0.570 0.939 0.571 CB 1.461 50 residues pruned to eliminate duplicates Z: 46 34.556 2.087 0.498 0.621 1.000 0.689 CB 1.469 48 residues pruned to eliminate duplicates Z: 10 12.256 1.989 0.200 0.906 1.000 0.556 CB 1.218 10 residues pruned to eliminate duplicates Z: 51 32.195 2.046 0.489 0.560 0.940 0.660 CB 1.499 51 residues pruned to eliminate duplicates Z: 49 31.669 2.051 0.503 0.576 0.938 0.625 CB 1.469 49 residues pruned to eliminate duplicates Z: 47 33.943 2.083 0.467 0.596 1.000 0.696 CB 1.494 47 residues pruned to eliminate duplicates Z: 52 26.943 1.975 0.546 0.453 0.902 0.529 CB 1.439 52 residues pruned to eliminate duplicates Z: 27 21.698 2.018 0.675 0.535 0.923 0.615 CB 1.317 27 residues pruned to eliminate duplicates Z: 51 34.423 2.032 0.568 0.580 0.960 0.660 CB 1.473 51 residues pruned to eliminate duplicates Z: 47 31.834 2.085 0.495 0.603 0.935 0.652 CB 1.461 47 residues pruned to eliminate duplicates Z: 51 31.285 2.041 0.524 0.544 0.940 0.620 CB 1.450 51 residues pruned to eliminate duplicates Z: 62 30.959 2.008 0.460 0.564 0.934 0.639 CB 1.361 62 residues pruned to eliminate duplicates Z: 48 34.474 2.059 0.627 0.601 0.957 0.660 CB 1.424 47 residues pruned to eliminate duplicates Z: 15 24.488 1.915 0.702 0.866 1.000 0.643 CA 1.469 15 residues pruned to eliminate duplicates Z: 82 45.273 2.042 0.593 0.599 0.951 0.691 CB 1.479 82 residues pruned to eliminate duplicates Z: 14 24.640 2.045 0.580 0.923 1.000 0.846 CA 1.486 14 residues pruned to eliminate duplicates Z: 53 28.913 2.021 0.520 0.532 0.923 0.615 CB 1.371 53 residues pruned to eliminate duplicates Z: 38 28.817 2.041 0.527 0.662 0.892 0.649 CB 1.467 38 residues pruned to eliminate duplicates Z: 51 29.682 2.031 0.499 0.551 0.920 0.560 CB 1.426 51 residues pruned to eliminate duplicates Z: 55 32.622 1.974 0.664 0.532 0.907 0.611 CB 1.443 56 residues pruned to eliminate duplicates Z: 15 20.853 2.020 0.465 0.868 0.857 0.500 CB 1.606 15 residues pruned to eliminate duplicates Z: 32 20.953 2.007 0.503 0.500 0.871 0.548 CB 1.433 32 residues pruned to eliminate duplicates Z: 47 33.911 2.075 0.598 0.564 0.978 0.543 CB 1.449 47 residues pruned to eliminate duplicates Z: 47 34.746 2.085 0.596 0.587 0.978 0.674 CB 1.448 47 residues pruned to eliminate duplicates Z: 47 34.821 2.080 0.659 0.614 0.935 0.674 CB 1.429 47 residues pruned to eliminate duplicates Z: 49 32.554 2.055 0.563 0.568 0.938 0.521 CB 1.460 49 residues pruned to eliminate duplicates Z: 8 12.661 2.263 0.328 0.505 0.857 0.714 CB 1.848 8 residues pruned to eliminate duplicates Z: 8 12.007 2.242 0.356 0.334 1.000 0.429 CB 1.790 8 residues pruned to eliminate duplicates Z: 47 31.968 2.076 0.575 0.592 0.913 0.609 CB 1.446 46 residues pruned to eliminate duplicates Z: 7 6.519 1.528 0.713 0.472 1.000 0.667 CA 1.046 7 residues pruned to eliminate duplicates Z: 16 11.777 1.889 0.741 0.346 0.933 0.533 CB 1.170 16 residues pruned to eliminate duplicates Z: 35 37.638 2.070 0.637 0.738 1.000 0.853 CB 1.538 35 residues pruned to eliminate duplicates Z: 36 35.970 2.086 0.643 0.715 0.971 0.857 CB 1.504 36 residues pruned to eliminate duplicates Z: 36 34.752 2.085 0.683 0.683 0.971 0.800 CB 1.457 36 residues pruned to eliminate duplicates Z: 46 37.560 2.076 0.723 0.651 0.956 0.778 CB 1.423 46 residues pruned to eliminate duplicates Z: 37 34.929 2.057 0.561 0.717 0.972 0.750 CB 1.532 37 residues pruned to eliminate duplicates Z: 37 34.085 2.054 0.611 0.683 0.972 0.750 CB 1.492 37 residues pruned to eliminate duplicates Z: 35 33.033 2.110 0.492 0.709 0.971 0.824 CB 1.534 35 residues pruned to eliminate duplicates Z: 37 37.334 2.087 0.698 0.713 0.972 0.833 CB 1.490 37 residues pruned to eliminate duplicates Z: 35 36.393 2.047 0.665 0.725 0.971 0.794 CB 1.541 35 residues pruned to eliminate duplicates Z: 36 37.275 2.118 0.700 0.688 1.000 0.886 CB 1.473 36 residues pruned to eliminate duplicates Z: 36 33.944 2.084 0.601 0.691 1.000 0.829 CB 1.445 36 residues pruned to eliminate duplicates Z: 36 34.999 2.069 0.669 0.684 1.000 0.743 CB 1.447 36 residues pruned to eliminate duplicates Z: 35 36.253 2.118 0.654 0.668 1.000 0.765 CB 1.519 35 residues pruned to eliminate duplicates Z: 35 33.876 2.082 0.663 0.695 0.971 0.765 CB 1.446 35 residues pruned to eliminate duplicates Z: 36 37.053 2.078 0.674 0.705 1.000 0.829 CB 1.494 36 residues pruned to eliminate duplicates Z: 36 36.430 2.059 0.647 0.715 0.971 0.800 CA 1.539 36 residues pruned to eliminate duplicates Z: 35 36.180 2.113 0.536 0.734 1.000 0.912 CB 1.550 35 residues pruned to eliminate duplicates Z: 36 34.171 2.076 0.681 0.658 0.971 0.743 CB 1.471 36 residues pruned to eliminate duplicates Z: 36 34.188 2.092 0.530 0.671 1.000 0.771 CB 1.541 36 residues pruned to eliminate duplicates Z: 36 32.919 2.056 0.554 0.688 1.000 0.714 CB 1.466 36 residues pruned to eliminate duplicates Z: 18 25.130 2.091 0.851 0.664 0.882 0.588 CA 1.533 18 residues pruned to eliminate duplicates Z: 35 38.936 2.078 0.733 0.719 1.000 0.765 CB 1.521 35 residues pruned to eliminate duplicates Z: 18 25.585 2.140 0.572 0.717 0.941 0.765 CA 1.611 18 residues pruned to eliminate duplicates Z: 48 33.238 2.063 0.534 0.607 0.936 0.638 CB 1.478 48 residues pruned to eliminate duplicates Z: 47 34.491 2.064 0.508 0.654 0.957 0.652 CB 1.479 47 residues pruned to eliminate duplicates Z: 48 33.755 2.059 0.554 0.610 0.936 0.617 CB 1.481 48 residues pruned to eliminate duplicates Z: 48 34.262 2.048 0.629 0.621 0.936 0.702 CB 1.428 48 residues pruned to eliminate duplicates Z: 16 9.991 1.928 0.206 0.393 0.867 0.467 CB 1.433 Z: 18 25.285 1.959 0.841 0.766 0.941 0.353 CB 1.427 34 residues pruned to eliminate duplicates Z: 46 33.955 2.078 0.721 0.602 0.911 0.578 CB 1.409 46 residues pruned to eliminate duplicates Z: 41 30.659 2.159 0.668 0.554 0.850 0.700 CB 1.502 41 residues pruned to eliminate duplicates Z: 12 8.272 1.949 0.545 0.433 0.727 0.545 CB 1.221 Z: 6 3.608 1.715 0.224 0.323 0.800 0.400 CA 1.168 6 residues pruned to eliminate duplicates Z: 9 5.927 1.973 0.416 0.374 0.750 0.500 CB 1.144 9 residues pruned to eliminate duplicates 163 residues left after pruning, divided into chains as follows: A: 11 B: 48 C: 104 CC for partial structure against native data = 36.64 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.297, Contrast = 0.515, Connect. = 0.766 for dens.mod. cycle 1 = 0.296, Contrast = 0.580, Connect. = 0.790 for dens.mod. cycle 2 = 0.296, Contrast = 0.700, Connect. = 0.821 for dens.mod. cycle 3 = 0.296, Contrast = 0.713, Connect. = 0.825 for dens.mod. cycle 4 = 0.297, Contrast = 0.722, Connect. = 0.828 for dens.mod. cycle 5 = 0.296, Contrast = 0.725, Connect. = 0.830 for dens.mod. cycle 6 = 0.296, Contrast = 0.727, Connect. = 0.831 for dens.mod. cycle 7 = 0.296, Contrast = 0.728, Connect. = 0.832 for dens.mod. cycle 8 = 0.297, Contrast = 0.728, Connect. = 0.832 for dens.mod. cycle 9 = 0.297, Contrast = 0.728, Connect. = 0.832 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1021 peaks > 0.5 sigma used to seed fragment search Space for about 292 unique residues taking solvent into account 199 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 19 39.382 2.277 0.733 0.909 1.000 0.833 CA 1.669 B: 18 45.803 2.416 1.158 0.876 1.000 0.471 CA 1.548 C: 19 50.847 2.411 1.167 0.883 1.000 0.667 CA 1.658 18 residues pruned to eliminate duplicates D: 19 44.113 2.275 0.934 0.925 1.000 0.611 CA 1.658 19 residues pruned to eliminate duplicates E: 34 44.535 2.308 0.783 0.656 0.939 0.727 CA 1.735 20 residues pruned to eliminate duplicates F: 23 28.850 2.115 0.723 0.811 0.909 0.727 CA 1.416 21 residues pruned to eliminate duplicates G: 19 36.286 2.285 0.640 0.907 1.000 0.722 CA 1.623 19 residues pruned to eliminate duplicates H: 19 41.184 2.246 0.776 0.941 1.000 0.667 CA 1.688 18 residues pruned to eliminate duplicates I: 49 31.699 2.078 0.505 0.588 0.917 0.583 CB 1.468 J: 20 43.526 2.279 1.128 0.857 1.000 0.632 CA 1.518 20 residues pruned to eliminate duplicates K: 20 39.223 2.303 0.863 0.866 1.000 0.842 CA 1.536 20 residues pruned to eliminate duplicates L: 20 27.397 2.220 0.394 0.889 0.947 0.842 CA 1.544 20 residues pruned to eliminate duplicates M: 14 19.952 2.095 0.285 0.915 1.000 0.538 CA 1.453 14 residues pruned to eliminate duplicates N: 31 41.568 2.210 0.782 0.654 0.967 0.633 CA 1.727 20 residues pruned to eliminate duplicates O: 20 42.509 2.346 1.036 0.883 1.000 0.684 CA 1.476 20 residues pruned to eliminate duplicates P: 17 20.091 1.897 0.378 0.921 1.000 0.875 CA 1.353 Q: 15 23.037 2.039 0.354 0.921 1.000 0.929 CA 1.569 15 residues pruned to eliminate duplicates R: 19 30.172 2.242 0.404 0.938 1.000 0.889 CA 1.572 19 residues pruned to eliminate duplicates S: 11 13.191 1.899 0.614 0.561 1.000 0.700 CB 1.284 T: 14 16.365 2.026 0.320 0.900 0.923 0.538 CA 1.313 14 residues pruned to eliminate duplicates U: 19 46.570 2.281 0.955 0.889 1.000 0.389 CA 1.772 19 residues pruned to eliminate duplicates V: 48 31.645 2.075 0.493 0.556 0.957 0.596 CB 1.474 48 residues pruned to eliminate duplicates W: 14 27.510 2.099 0.653 0.925 1.000 0.769 CA 1.543 17 residues pruned to eliminate duplicates X: 19 44.716 2.258 0.963 0.931 0.944 0.667 CA 1.759 19 residues pruned to eliminate duplicates Y: 16 30.097 2.055 0.751 0.933 1.000 0.800 CA 1.508 14 residues pruned to eliminate duplicates Z: 12 17.575 1.817 0.731 0.853 0.909 0.455 CB 1.370 Z: 13 22.250 2.155 0.473 0.924 0.917 0.583 CA 1.551 13 residues pruned to eliminate duplicates Z: 19 42.381 2.257 0.995 0.917 0.944 0.389 CA 1.658 19 residues pruned to eliminate duplicates Z: 35 44.104 2.304 0.832 0.639 0.941 0.676 CB 1.672 36 residues pruned to eliminate duplicates Z: 35 47.376 2.302 0.796 0.663 0.971 0.706 CA 1.741 34 residues pruned to eliminate duplicates Z: 11 19.035 1.978 0.559 0.647 1.000 0.800 CA 1.702 11 residues pruned to eliminate duplicates Z: 19 28.775 2.236 0.447 0.892 1.000 0.889 CA 1.506 19 residues pruned to eliminate duplicates Z: 7 7.159 1.944 0.107 0.721 0.833 0.667 CA 1.335 Z: 41 37.109 2.126 0.744 0.611 0.900 0.725 CB 1.582 38 residues pruned to eliminate duplicates Z: 32 42.266 2.198 0.881 0.676 0.935 0.645 CB 1.669 41 residues pruned to eliminate duplicates Z: 7 11.940 2.005 0.247 0.745 1.000 0.667 CB 1.565 Z: 17 18.747 1.923 0.407 0.856 0.938 0.625 CA 1.362 17 residues pruned to eliminate duplicates Z: 11 16.490 1.930 0.713 0.793 0.900 0.900 CA 1.355 11 residues pruned to eliminate duplicates Z: 15 22.625 1.980 0.445 0.925 1.000 0.929 CA 1.483 15 residues pruned to eliminate duplicates Z: 26 39.549 2.254 0.895 0.727 0.920 0.640 CA 1.640 26 residues pruned to eliminate duplicates Z: 11 15.470 1.869 0.651 0.691 0.900 0.900 CB 1.479 12 residues pruned to eliminate duplicates Z: 10 11.522 2.007 0.037 0.909 1.000 0.556 CB 1.309 10 residues pruned to eliminate duplicates Z: 19 45.574 2.394 1.172 0.872 0.944 0.611 CA 1.594 19 residues pruned to eliminate duplicates Z: 32 34.526 2.108 0.759 0.682 0.903 0.613 CB 1.566 32 residues pruned to eliminate duplicates Z: 19 45.021 2.397 0.889 0.889 1.000 0.667 CA 1.687 19 residues pruned to eliminate duplicates Z: 15 24.726 2.031 0.433 0.935 1.000 0.786 CB 1.582 15 residues pruned to eliminate duplicates Z: 32 41.323 2.215 0.783 0.662 0.968 0.645 CA 1.671 32 residues pruned to eliminate duplicates Z: 20 32.443 2.221 0.778 0.885 0.947 0.737 CA 1.436 20 residues pruned to eliminate duplicates Z: 20 42.914 2.252 1.155 0.842 0.947 0.579 CB 1.596 20 residues pruned to eliminate duplicates Z: 11 20.851 1.821 0.979 0.848 1.000 0.800 CA 1.357 11 residues pruned to eliminate duplicates Z: 39 43.321 2.220 0.716 0.638 0.947 0.605 CA 1.711 38 residues pruned to eliminate duplicates Z: 11 10.645 1.944 0.019 0.874 1.000 0.900 CB 1.236 11 residues pruned to eliminate duplicates Z: 9 12.981 2.109 0.385 0.517 0.875 0.750 CB 1.765 9 residues pruned to eliminate duplicates Z: 19 49.457 2.415 1.082 0.878 1.000 0.389 CA 1.682 19 residues pruned to eliminate duplicates Z: 20 32.072 2.194 0.605 0.889 1.000 0.632 CA 1.504 20 residues pruned to eliminate duplicates Z: 21 25.776 2.132 0.360 0.918 0.950 0.800 CA 1.475 21 residues pruned to eliminate duplicates Z: 12 14.099 1.952 0.813 0.433 0.909 0.636 CB 1.416 12 residues pruned to eliminate duplicates Z: 42 44.996 2.217 0.711 0.617 0.976 0.683 CA 1.700 39 residues pruned to eliminate duplicates Z: 16 13.128 2.062 0.343 0.367 0.867 0.600 CB 1.629 14 residues pruned to eliminate duplicates Z: 10 19.745 2.051 0.553 0.730 1.000 0.889 CB 1.679 10 residues pruned to eliminate duplicates Z: 20 35.615 2.230 0.680 0.941 1.000 0.842 CA 1.513 20 residues pruned to eliminate duplicates Z: 16 22.183 1.967 0.560 0.928 0.933 0.667 CA 1.400 16 residues pruned to eliminate duplicates Z: 14 25.727 2.122 0.493 0.936 1.000 0.615 CB 1.568 14 residues pruned to eliminate duplicates Z: 55 31.433 2.061 0.441 0.574 0.926 0.611 CB 1.448 49 residues pruned to eliminate duplicates Z: 11 11.080 1.954 0.117 0.886 0.900 0.900 CB 1.287 11 residues pruned to eliminate duplicates Z: 20 33.152 2.218 0.597 0.924 1.000 0.684 CA 1.508 20 residues pruned to eliminate duplicates Z: 10 9.511 1.870 0.529 0.517 0.778 0.667 CB 1.401 9 residues pruned to eliminate duplicates Z: 14 30.639 2.094 0.749 0.949 1.000 1.000 CA 1.601 14 residues pruned to eliminate duplicates Z: 20 45.378 2.189 1.081 0.900 1.000 0.632 CA 1.632 20 residues pruned to eliminate duplicates Z: 11 14.033 1.840 0.355 0.820 1.000 0.600 CB 1.349 11 residues pruned to eliminate duplicates Z: 37 42.875 2.265 0.922 0.620 0.917 0.694 CB 1.600 37 residues pruned to eliminate duplicates Z: 44 38.267 2.152 0.708 0.584 0.907 0.395 CB 1.614 44 residues pruned to eliminate duplicates Z: 20 38.949 2.192 0.854 0.936 0.947 0.579 CA 1.616 20 residues pruned to eliminate duplicates Z: 14 24.105 2.028 0.564 0.931 1.000 0.538 CA 1.473 14 residues pruned to eliminate duplicates Z: 56 31.340 2.037 0.436 0.584 0.927 0.618 CB 1.437 56 residues pruned to eliminate duplicates Z: 7 7.020 1.987 0.067 0.670 1.000 0.833 CB 1.156 Z: 15 15.229 2.022 -0.007 0.873 0.929 0.857 CA 1.590 15 residues pruned to eliminate duplicates Z: 36 35.408 2.029 0.620 0.699 1.000 0.829 CB 1.518 28 residues pruned to eliminate duplicates Z: 11 13.702 1.957 0.297 0.889 1.000 0.700 CB 1.229 11 residues pruned to eliminate duplicates Z: 43 39.515 2.187 0.604 0.629 0.929 0.643 CB 1.658 43 residues pruned to eliminate duplicates Z: 12 11.457 1.854 0.577 0.471 0.818 0.364 CB 1.487 10 residues pruned to eliminate duplicates Z: 10 18.569 2.030 0.565 0.675 1.000 0.889 CB 1.659 12 residues pruned to eliminate duplicates Z: 46 30.807 2.106 0.361 0.605 0.978 0.667 CB 1.484 46 residues pruned to eliminate duplicates Z: 47 35.584 2.079 0.600 0.647 0.957 0.696 CB 1.437 48 residues pruned to eliminate duplicates Z: 49 34.101 2.052 0.558 0.616 0.938 0.583 CB 1.471 49 residues pruned to eliminate duplicates Z: 11 13.213 1.976 0.364 0.832 0.900 0.600 CB 1.293 11 residues pruned to eliminate duplicates Z: 16 31.904 1.999 0.811 0.938 1.000 0.733 CA 1.583 16 residues pruned to eliminate duplicates Z: 38 40.091 2.194 0.655 0.649 0.946 0.703 CA 1.670 38 residues pruned to eliminate duplicates Z: 9 14.282 2.022 0.347 0.907 1.000 0.500 CB 1.317 9 residues pruned to eliminate duplicates Z: 19 42.815 2.241 0.886 0.947 1.000 0.722 CA 1.650 19 residues pruned to eliminate duplicates Z: 23 22.586 1.972 0.513 0.576 1.000 0.636 CB 1.500 23 residues pruned to eliminate duplicates Z: 19 45.618 2.425 1.082 0.888 0.944 0.778 CA 1.624 19 residues pruned to eliminate duplicates Z: 10 12.319 1.997 0.007 0.912 1.000 1.000 CB 1.445 10 residues pruned to eliminate duplicates Z: 8 11.620 2.166 0.255 0.523 0.857 0.571 CB 1.841 8 residues pruned to eliminate duplicates Z: 12 13.804 1.865 0.526 0.530 0.909 0.545 CB 1.562 12 residues pruned to eliminate duplicates Z: 9 8.451 1.730 0.439 0.523 0.875 0.625 CA 1.342 Z: 13 25.170 2.179 0.534 0.930 1.000 0.583 CB 1.520 13 residues pruned to eliminate duplicates Z: 27 12.955 1.944 0.443 0.362 0.808 0.462 CB 1.301 32 residues pruned to eliminate duplicates Z: 10 12.284 1.955 0.051 0.909 1.000 0.889 CB 1.413 10 residues pruned to eliminate duplicates Z: 10 7.825 1.469 0.737 0.495 0.889 0.667 CB 1.156 Z: 16 32.343 2.040 0.850 0.914 1.000 0.600 CB 1.564 16 residues pruned to eliminate duplicates Z: 39 32.575 2.186 0.461 0.618 0.895 0.737 CA 1.653 39 residues pruned to eliminate duplicates Z: 41 37.457 2.180 0.657 0.616 0.900 0.650 CA 1.632 41 residues pruned to eliminate duplicates Z: 7 5.806 1.772 0.094 0.611 0.833 0.667 CB 1.320 7 residues pruned to eliminate duplicates Z: 6 9.444 2.000 0.682 0.608 1.000 1.000 CB 1.133 Z: 47 30.750 2.106 0.358 0.593 1.000 0.652 CB 1.450 46 residues pruned to eliminate duplicates Z: 13 16.077 1.952 0.309 0.847 1.000 0.917 CA 1.348 13 residues pruned to eliminate duplicates Z: 14 25.647 2.020 0.744 0.921 0.923 0.615 CB 1.540 14 residues pruned to eliminate duplicates Z: 10 8.921 1.939 0.341 0.334 0.889 0.667 CA 1.543 10 residues pruned to eliminate duplicates Z: 13 16.203 2.119 0.037 0.917 1.000 1.000 CA 1.503 13 residues pruned to eliminate duplicates Z: 34 35.798 2.079 0.553 0.730 1.000 0.848 CB 1.569 34 residues pruned to eliminate duplicates Z: 13 19.955 2.093 0.364 0.932 0.917 0.583 CA 1.537 13 residues pruned to eliminate duplicates Z: 13 6.468 1.723 0.144 0.608 0.917 0.667 CB 0.932 Z: 12 18.473 1.827 0.711 0.905 1.000 0.818 CA 1.269 12 residues pruned to eliminate duplicates Z: 25 25.939 2.214 0.597 0.641 0.833 0.667 CA 1.574 25 residues pruned to eliminate duplicates Z: 14 32.161 2.057 0.904 0.948 1.000 0.538 CB 1.573 14 residues pruned to eliminate duplicates Z: 10 15.112 1.916 0.435 0.860 0.889 0.556 CB 1.515 10 residues pruned to eliminate duplicates Z: 13 12.587 1.871 0.930 0.683 0.917 0.583 CB 0.928 13 residues pruned to eliminate duplicates Z: 17 13.345 1.952 0.800 0.443 0.812 0.625 CB 1.239 27 residues pruned to eliminate duplicates Z: 35 39.482 2.065 0.757 0.716 0.971 0.824 CA 1.581 35 residues pruned to eliminate duplicates Z: 13 24.407 2.178 0.529 0.938 0.917 0.667 CB 1.605 13 residues pruned to eliminate duplicates Z: 14 30.998 2.079 0.893 0.933 1.000 0.538 CB 1.524 16 residues pruned to eliminate duplicates Z: 23 26.877 2.103 0.673 0.636 1.000 0.682 CB 1.434 24 residues pruned to eliminate duplicates Z: 43 36.152 2.168 0.654 0.601 0.905 0.762 CB 1.562 43 residues pruned to eliminate duplicates Z: 36 45.583 2.237 0.957 0.652 0.914 0.771 CB 1.670 36 residues pruned to eliminate duplicates Z: 16 17.096 1.916 0.419 0.804 0.867 0.533 CA 1.437 16 residues pruned to eliminate duplicates Z: 6 5.463 1.542 0.594 0.506 0.800 0.600 N 1.235 6 residues pruned to eliminate duplicates Z: 17 25.315 1.898 0.636 0.887 1.000 0.562 CB 1.470 17 residues pruned to eliminate duplicates Z: 32 16.338 1.873 0.221 0.576 0.903 0.742 CB 1.320 32 residues pruned to eliminate duplicates Z: 36 39.241 2.244 0.783 0.583 0.943 0.600 CB 1.623 36 residues pruned to eliminate duplicates Z: 19 51.846 2.354 1.315 0.886 0.944 0.389 CA 1.712 19 residues pruned to eliminate duplicates Z: 24 14.903 1.781 0.594 0.464 0.913 0.609 CB 1.243 23 residues pruned to eliminate duplicates Z: 21 33.554 2.247 0.698 0.801 0.950 0.700 CA 1.591 21 residues pruned to eliminate duplicates Z: 25 12.404 1.850 0.540 0.397 0.792 0.583 CB 1.252 25 residues pruned to eliminate duplicates Z: 11 11.779 1.863 0.178 0.867 1.000 0.800 CA 1.242 11 residues pruned to eliminate duplicates Z: 12 10.642 2.119 0.257 0.341 0.909 0.636 CA 1.576 12 residues pruned to eliminate duplicates Z: 10 17.691 1.939 0.386 0.926 1.000 1.000 CA 1.539 10 residues pruned to eliminate duplicates Z: 37 41.463 2.206 0.746 0.672 0.944 0.778 CA 1.621 37 residues pruned to eliminate duplicates Z: 12 14.005 2.046 0.454 0.508 0.909 0.636 CB 1.550 14 residues pruned to eliminate duplicates Z: 10 6.225 1.801 0.332 0.418 0.778 0.333 CB 1.211 10 residues pruned to eliminate duplicates Z: 10 5.048 1.652 0.158 0.441 0.778 0.667 CB 1.201 Z: 12 6.357 1.735 0.063 0.460 0.818 0.727 CB 1.323 Z: 8 8.837 1.629 0.704 0.712 1.000 1.000 CB 0.993 10 residues pruned to eliminate duplicates Z: 10 10.515 1.981 0.012 0.917 1.000 0.778 CB 1.234 10 residues pruned to eliminate duplicates Z: 18 34.668 2.165 0.803 0.811 1.000 0.706 CA 1.642 18 residues pruned to eliminate duplicates Z: 41 28.780 2.054 0.389 0.640 0.950 0.725 CB 1.472 40 residues pruned to eliminate duplicates Z: 49 30.017 2.019 0.531 0.590 0.917 0.583 CB 1.403 49 residues pruned to eliminate duplicates Z: 15 7.248 1.752 0.240 0.380 0.857 0.714 CB 1.182 15 residues pruned to eliminate duplicates Z: 9 8.880 2.023 -0.232 0.918 1.000 1.000 CB 1.425 9 residues pruned to eliminate duplicates Z: 11 6.731 1.767 0.403 0.323 0.800 0.500 CA 1.305 11 residues pruned to eliminate duplicates Z: 10 15.386 1.926 0.417 0.890 1.000 0.778 CA 1.351 10 residues pruned to eliminate duplicates Z: 16 26.885 2.005 0.594 0.928 1.000 0.600 CA 1.521 16 residues pruned to eliminate duplicates Z: 10 13.361 1.954 0.195 0.897 1.000 0.778 CB 1.366 10 residues pruned to eliminate duplicates Z: 14 11.127 1.719 0.347 0.619 1.000 0.615 CB 1.191 14 residues pruned to eliminate duplicates Z: 33 38.324 2.046 0.729 0.776 0.938 0.844 CA 1.600 33 residues pruned to eliminate duplicates Z: 6 3.444 1.941 -0.271 0.613 0.800 0.600 C 1.223 6 residues pruned to eliminate duplicates Z: 7 2.114 1.587 0.692 0.249 0.667 0.333 CB 0.644 5 residues pruned to eliminate duplicates Z: 8 4.240 1.898 0.077 0.345 0.714 0.429 CB 1.300 Z: 35 23.521 2.063 0.501 0.535 0.824 0.647 CB 1.529 35 residues pruned to eliminate duplicates Z: 36 35.231 2.013 0.643 0.709 1.000 0.771 CB 1.489 36 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 10 15.426 2.035 0.416 0.548 1.000 0.778 CA 1.703 Z: 6 5.442 1.663 0.645 0.450 1.000 1.000 CA 0.936 6 residues pruned to eliminate duplicates Z: 11 17.382 1.939 0.808 0.624 0.900 0.800 CA 1.550 10 residues pruned to eliminate duplicates Z: 6 2.320 1.637 0.293 0.207 0.600 0.400 O 1.156 6 residues pruned to eliminate duplicates Z: 11 14.758 1.995 0.599 0.613 0.900 0.800 N 1.460 10 residues pruned to eliminate duplicates Z: 6 3.603 1.336 1.124 0.434 0.600 0.400 O 1.013 6 residues pruned to eliminate duplicates Z: 54 31.735 2.085 0.331 0.583 0.962 0.755 CB 1.508 55 residues pruned to eliminate duplicates Z: 6 5.424 1.399 1.276 0.421 1.000 0.800 CB 0.827 6 residues pruned to eliminate duplicates Z: 54 31.631 2.086 0.406 0.573 0.962 0.566 CB 1.435 54 residues pruned to eliminate duplicates Z: 6 4.696 1.757 0.555 0.382 0.800 0.400 CB 1.088 6 residues pruned to eliminate duplicates Z: 80 45.030 2.059 0.484 0.652 0.962 0.734 CB 1.496 120 residues pruned to eliminate duplicates Z: 7 6.323 1.518 0.707 0.438 1.000 0.333 N 1.062 7 residues pruned to eliminate duplicates Z: 47 32.353 2.135 0.403 0.592 0.978 0.696 CB 1.492 47 residues pruned to eliminate duplicates Z: 55 32.555 2.078 0.391 0.592 0.944 0.685 CB 1.486 55 residues pruned to eliminate duplicates Z: 47 33.975 2.124 0.416 0.622 1.000 0.630 CB 1.484 47 residues pruned to eliminate duplicates Z: 26 25.722 2.099 0.577 0.554 1.000 0.600 CB 1.475 26 residues pruned to eliminate duplicates Z: 48 31.710 2.099 0.427 0.580 0.957 0.745 CB 1.494 48 residues pruned to eliminate duplicates Z: 48 30.232 2.095 0.372 0.582 0.957 0.638 CB 1.481 48 residues pruned to eliminate duplicates Z: 80 45.813 2.043 0.491 0.637 0.987 0.633 CB 1.507 80 residues pruned to eliminate duplicates Z: 81 48.900 2.065 0.575 0.637 0.975 0.738 CB 1.517 79 residues pruned to eliminate duplicates Z: 10 15.986 2.028 0.339 0.894 1.000 0.667 CB 1.407 10 residues pruned to eliminate duplicates Z: 27 23.089 2.092 0.470 0.544 0.962 0.731 CB 1.467 27 residues pruned to eliminate duplicates Z: 35 24.581 2.097 0.231 0.630 0.971 0.735 CB 1.489 35 residues pruned to eliminate duplicates Z: 27 23.681 2.078 0.567 0.538 0.962 0.615 CB 1.429 27 residues pruned to eliminate duplicates Z: 81 44.437 2.042 0.483 0.621 0.963 0.675 CB 1.520 81 residues pruned to eliminate duplicates Z: 45 21.246 1.994 0.279 0.519 0.886 0.545 CB 1.390 45 residues pruned to eliminate duplicates Z: 53 27.588 2.026 0.513 0.513 0.904 0.558 CB 1.363 53 residues pruned to eliminate duplicates Z: 81 43.901 2.053 0.474 0.626 0.963 0.725 CB 1.498 81 residues pruned to eliminate duplicates Z: 47 33.871 2.122 0.539 0.594 0.957 0.630 CB 1.461 47 residues pruned to eliminate duplicates Z: 47 32.687 2.120 0.489 0.584 0.957 0.609 CB 1.472 47 residues pruned to eliminate duplicates Z: 47 33.809 2.127 0.487 0.599 0.978 0.609 CB 1.466 47 residues pruned to eliminate duplicates Z: 53 33.765 2.028 0.534 0.529 0.981 0.615 CB 1.492 53 residues pruned to eliminate duplicates Z: 78 38.121 2.031 0.562 0.538 0.909 0.584 CB 1.451 78 residues pruned to eliminate duplicates Z: 34 20.515 2.068 0.267 0.514 0.909 0.515 CB 1.480 34 residues pruned to eliminate duplicates Z: 51 30.306 2.066 0.471 0.558 0.900 0.560 CB 1.481 51 residues pruned to eliminate duplicates Z: 54 33.125 2.088 0.428 0.577 0.943 0.679 CB 1.502 54 residues pruned to eliminate duplicates Z: 53 32.497 2.079 0.484 0.558 0.942 0.635 CB 1.465 53 residues pruned to eliminate duplicates Z: 62 32.384 2.023 0.544 0.533 0.934 0.623 CB 1.376 62 residues pruned to eliminate duplicates Z: 50 34.272 2.058 0.530 0.590 0.980 0.653 CB 1.456 50 residues pruned to eliminate duplicates Z: 7 3.591 1.551 0.158 0.381 1.000 0.500 CB 0.926 Z: 6 8.626 1.599 1.019 0.391 1.000 0.400 C 1.341 6 residues pruned to eliminate duplicates Z: 54 29.174 2.061 0.323 0.573 0.906 0.698 CB 1.513 54 residues pruned to eliminate duplicates Z: 48 32.609 2.092 0.480 0.590 0.957 0.660 CB 1.472 48 residues pruned to eliminate duplicates Z: 49 31.589 2.070 0.560 0.581 0.917 0.667 CB 1.424 49 residues pruned to eliminate duplicates Z: 37 37.575 2.173 0.589 0.614 0.944 0.722 CB 1.724 37 residues pruned to eliminate duplicates Z: 66 44.382 2.090 0.580 0.615 0.923 0.677 CB 1.620 66 residues pruned to eliminate duplicates Z: 40 37.514 2.166 0.636 0.629 0.897 0.641 CA 1.674 40 residues pruned to eliminate duplicates Z: 44 34.754 2.147 0.544 0.598 0.930 0.628 CB 1.565 44 residues pruned to eliminate duplicates Z: 74 50.713 2.138 0.540 0.676 0.959 0.740 CB 1.599 74 residues pruned to eliminate duplicates Z: 40 36.595 2.193 0.592 0.610 0.923 0.667 CB 1.638 40 residues pruned to eliminate duplicates Z: 42 37.390 2.179 0.589 0.596 0.951 0.634 CB 1.618 42 residues pruned to eliminate duplicates Z: 39 34.474 2.177 0.508 0.618 0.921 0.632 CB 1.655 39 residues pruned to eliminate duplicates Z: 32 25.761 2.094 0.704 0.448 0.903 0.645 CA 1.514 32 residues pruned to eliminate duplicates Z: 31 41.599 2.256 0.745 0.655 0.967 0.633 CA 1.728 31 residues pruned to eliminate duplicates Z: 32 39.826 2.211 0.716 0.639 0.968 0.677 CB 1.710 32 residues pruned to eliminate duplicates Z: 32 42.664 2.218 0.873 0.650 0.935 0.774 CA 1.714 32 residues pruned to eliminate duplicates Z: 31 40.576 2.282 0.705 0.679 0.933 0.600 CA 1.730 31 residues pruned to eliminate duplicates Z: 32 39.017 2.219 0.674 0.657 0.968 0.677 CA 1.684 32 residues pruned to eliminate duplicates Z: 30 41.747 2.282 0.887 0.672 0.897 0.690 CA 1.713 30 residues pruned to eliminate duplicates Z: 34 40.593 2.150 0.834 0.661 0.939 0.697 CB 1.643 33 residues pruned to eliminate duplicates Z: 19 40.122 2.276 0.811 0.929 1.000 0.833 CA 1.605 19 residues pruned to eliminate duplicates Z: 32 37.749 2.222 0.670 0.671 0.935 0.774 CB 1.668 32 residues pruned to eliminate duplicates Z: 32 44.098 2.239 0.850 0.652 0.968 0.581 CB 1.715 32 residues pruned to eliminate duplicates Z: 36 36.322 2.156 0.712 0.597 0.914 0.543 CA 1.658 36 residues pruned to eliminate duplicates Z: 31 44.025 2.252 0.817 0.666 0.967 0.467 CA 1.742 31 residues pruned to eliminate duplicates Z: 25 38.936 2.174 0.956 0.734 0.917 0.500 CA 1.653 25 residues pruned to eliminate duplicates Z: 32 40.815 2.214 0.872 0.647 0.935 0.581 CB 1.649 32 residues pruned to eliminate duplicates Z: 32 42.024 2.194 0.788 0.659 0.968 0.452 CA 1.716 32 residues pruned to eliminate duplicates Z: 43 43.348 2.196 0.730 0.612 0.952 0.643 CB 1.661 45 residues pruned to eliminate duplicates Z: 22 45.902 2.191 0.932 0.839 1.000 0.476 CA 1.767 22 residues pruned to eliminate duplicates Z: 32 45.353 2.231 0.893 0.662 0.968 0.677 CA 1.716 31 residues pruned to eliminate duplicates Z: 7 6.778 1.674 0.172 0.560 1.000 0.833 CA 1.331 7 residues pruned to eliminate duplicates Z: 39 40.220 2.194 0.770 0.655 0.921 0.632 CB 1.580 39 residues pruned to eliminate duplicates Z: 31 39.897 2.245 0.761 0.678 0.933 0.767 CA 1.676 31 residues pruned to eliminate duplicates Z: 63 55.493 2.142 0.745 0.712 0.968 0.726 CB 1.608 63 residues pruned to eliminate duplicates Z: 64 52.593 2.127 0.730 0.690 0.937 0.746 CB 1.616 70 residues pruned to eliminate duplicates Z: 6 3.582 1.657 1.151 0.305 0.600 0.600 CB 0.931 6 residues pruned to eliminate duplicates Z: 35 37.290 2.065 0.713 0.712 0.971 0.765 CB 1.536 36 residues pruned to eliminate duplicates Z: 13 16.390 1.874 0.523 0.734 1.000 0.750 CA 1.343 13 residues pruned to eliminate duplicates Z: 35 36.170 2.040 0.726 0.687 0.971 0.765 CB 1.529 35 residues pruned to eliminate duplicates Z: 9 14.881 2.005 0.232 0.922 1.000 1.000 CA 1.498 9 residues pruned to eliminate duplicates Z: 35 31.567 2.043 0.531 0.684 0.971 0.794 CB 1.506 35 residues pruned to eliminate duplicates Z: 35 37.485 2.054 0.707 0.704 1.000 0.824 CB 1.523 35 residues pruned to eliminate duplicates Z: 11 15.283 1.905 0.492 0.892 0.900 0.900 CA 1.356 11 residues pruned to eliminate duplicates Z: 38 32.909 2.019 0.517 0.652 0.973 0.676 CB 1.576 38 residues pruned to eliminate duplicates Z: 36 34.637 2.020 0.651 0.714 0.971 0.800 CB 1.488 36 residues pruned to eliminate duplicates Z: 35 32.162 2.030 0.513 0.706 0.971 0.794 CB 1.534 35 residues pruned to eliminate duplicates Z: 34 36.159 2.086 0.646 0.681 1.000 0.848 CB 1.552 34 residues pruned to eliminate duplicates Z: 35 32.968 2.025 0.554 0.689 1.000 0.824 CA 1.510 35 residues pruned to eliminate duplicates Z: 35 34.369 2.056 0.663 0.699 1.000 0.794 CB 1.438 35 residues pruned to eliminate duplicates Z: 35 38.862 2.056 0.740 0.705 1.000 0.853 CB 1.546 36 residues pruned to eliminate duplicates Z: 16 28.911 2.036 0.723 0.925 1.000 0.667 CA 1.493 14 residues pruned to eliminate duplicates Z: 16 29.036 2.054 0.639 0.923 1.000 0.600 CB 1.566 16 residues pruned to eliminate duplicates Z: 15 28.135 2.016 0.813 0.902 1.000 0.714 CB 1.466 15 residues pruned to eliminate duplicates Z: 35 33.548 2.003 0.640 0.719 1.000 0.794 CB 1.437 35 residues pruned to eliminate duplicates Z: 31 29.042 2.058 0.583 0.664 0.867 0.567 CB 1.613 31 residues pruned to eliminate duplicates Z: 30 32.691 2.092 0.683 0.651 0.966 0.586 CB 1.551 30 residues pruned to eliminate duplicates Z: 64 48.466 2.177 0.696 0.602 0.905 0.667 CB 1.659 36 residues pruned to eliminate duplicates Z: 12 13.524 1.816 0.763 0.654 0.818 0.182 N 1.349 12 residues pruned to eliminate duplicates Z: 35 37.139 2.274 0.708 0.588 0.882 0.676 CB 1.709 35 residues pruned to eliminate duplicates Z: 38 40.987 2.226 0.680 0.607 0.946 0.784 CB 1.721 41 residues pruned to eliminate duplicates Z: 18 27.702 2.364 0.380 0.812 0.941 0.941 CA 1.668 18 residues pruned to eliminate duplicates Z: 37 38.160 2.245 0.735 0.608 0.889 0.694 CB 1.658 37 residues pruned to eliminate duplicates Z: 36 39.440 2.269 0.726 0.601 0.943 0.714 CB 1.639 36 residues pruned to eliminate duplicates Z: 36 41.608 2.256 0.766 0.625 0.914 0.686 CB 1.716 36 residues pruned to eliminate duplicates Z: 27 40.641 2.258 0.948 0.727 0.923 0.808 CA 1.600 27 residues pruned to eliminate duplicates Z: 23 41.565 2.351 0.881 0.795 0.955 0.818 CA 1.622 23 residues pruned to eliminate duplicates Z: 35 41.794 2.333 0.737 0.649 0.912 0.735 CA 1.688 35 residues pruned to eliminate duplicates Z: 23 42.798 2.337 1.000 0.765 0.955 0.682 CA 1.616 23 residues pruned to eliminate duplicates Z: 36 40.738 2.261 0.743 0.647 0.914 0.743 CB 1.666 36 residues pruned to eliminate duplicates Z: 35 42.616 2.293 0.732 0.639 0.941 0.706 CB 1.716 35 residues pruned to eliminate duplicates Z: 22 52.393 2.406 1.022 0.829 1.000 0.714 CA 1.769 22 residues pruned to eliminate duplicates Z: 35 46.699 2.318 0.789 0.654 0.941 0.647 CB 1.778 35 residues pruned to eliminate duplicates Z: 24 45.382 2.315 1.006 0.745 1.000 0.652 CA 1.637 24 residues pruned to eliminate duplicates Z: 36 43.764 2.286 0.845 0.617 0.943 0.571 CB 1.665 36 residues pruned to eliminate duplicates Z: 36 44.620 2.275 0.776 0.645 0.943 0.657 CB 1.728 36 residues pruned to eliminate duplicates Z: 41 37.938 2.228 0.786 0.607 0.875 0.675 CB 1.556 41 residues pruned to eliminate duplicates Z: 34 44.299 2.300 0.803 0.642 0.939 0.606 CB 1.733 34 residues pruned to eliminate duplicates Z: 34 44.598 2.302 0.769 0.651 0.939 0.636 CB 1.763 34 residues pruned to eliminate duplicates Z: 35 44.418 2.290 0.729 0.659 0.941 0.676 CA 1.763 35 residues pruned to eliminate duplicates Z: 35 46.867 2.317 0.820 0.655 0.941 0.794 CB 1.753 35 residues pruned to eliminate duplicates Z: 14 16.220 2.152 0.319 0.401 1.000 0.615 CB 1.760 14 residues pruned to eliminate duplicates Z: 34 48.877 2.330 0.896 0.658 0.939 0.636 CB 1.771 39 residues pruned to eliminate duplicates Z: 7 6.089 1.758 0.597 0.287 1.000 0.667 CA 1.124 7 residues pruned to eliminate duplicates Z: 36 44.981 2.268 0.815 0.660 0.914 0.800 CA 1.742 36 residues pruned to eliminate duplicates Z: 6 7.545 1.794 0.904 0.475 1.000 0.800 CA 1.013 6 residues pruned to eliminate duplicates Z: 35 42.452 2.311 0.739 0.660 0.912 0.647 CA 1.713 35 residues pruned to eliminate duplicates Z: 14 14.589 2.138 0.418 0.377 0.923 0.615 CB 1.649 14 residues pruned to eliminate duplicates Z: 37 46.333 2.263 0.859 0.629 0.972 0.694 CB 1.671 37 residues pruned to eliminate duplicates Z: 36 48.449 2.293 0.960 0.658 0.914 0.714 CB 1.721 36 residues pruned to eliminate duplicates Z: 43 36.515 2.170 0.797 0.591 0.857 0.619 CB 1.546 43 residues pruned to eliminate duplicates Z: 39 40.769 2.255 0.824 0.618 0.895 0.632 CB 1.608 39 residues pruned to eliminate duplicates Z: 36 43.280 2.276 0.812 0.633 0.943 0.657 CB 1.661 36 residues pruned to eliminate duplicates Z: 44 38.514 2.153 0.821 0.582 0.907 0.651 CB 1.526 44 residues pruned to eliminate duplicates Z: 41 41.158 2.215 0.835 0.617 0.925 0.650 CB 1.549 41 residues pruned to eliminate duplicates Z: 7 8.069 1.813 0.613 0.669 1.000 0.833 CB 0.964 8 residues pruned to eliminate duplicates 160 residues left after pruning, divided into chains as follows: A: 9 B: 40 C: 111 CC for partial structure against native data = 37.35 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.297, Contrast = 0.516, Connect. = 0.769 for dens.mod. cycle 1 = 0.296, Contrast = 0.578, Connect. = 0.790 for dens.mod. cycle 2 = 0.296, Contrast = 0.694, Connect. = 0.821 for dens.mod. cycle 3 = 0.297, Contrast = 0.706, Connect. = 0.824 for dens.mod. cycle 4 = 0.296, Contrast = 0.716, Connect. = 0.827 for dens.mod. cycle 5 = 0.296, Contrast = 0.719, Connect. = 0.828 for dens.mod. cycle 6 = 0.297, Contrast = 0.722, Connect. = 0.829 for dens.mod. cycle 7 = 0.297, Contrast = 0.723, Connect. = 0.830 for dens.mod. cycle 8 = 0.296, Contrast = 0.724, Connect. = 0.831 for dens.mod. cycle 9 = 0.297, Contrast = 0.724, Connect. = 0.831 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1034 peaks > 0.5 sigma used to seed fragment search Space for about 292 unique residues taking solvent into account 204 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 21 28.304 2.102 0.464 0.892 0.950 0.850 CA 1.556 B: 21 26.152 2.118 0.475 0.890 0.950 0.700 CA 1.419 21 residues pruned to eliminate duplicates C: 19 41.971 2.372 1.000 0.880 0.889 0.500 CA 1.699 D: 47 35.591 2.128 0.528 0.643 0.978 0.696 CB 1.443 E: 19 35.754 2.371 0.645 0.895 1.000 0.889 CA 1.549 19 residues pruned to eliminate duplicates F: 20 39.075 2.199 0.939 0.896 0.947 0.526 CA 1.590 21 residues pruned to eliminate duplicates G: 20 36.558 2.193 0.658 0.933 1.000 0.684 CA 1.610 20 residues pruned to eliminate duplicates H: 23 40.267 2.285 0.836 0.801 1.000 0.727 CA 1.574 22 residues pruned to eliminate duplicates I: 21 35.065 2.218 0.998 0.811 0.900 0.500 CA 1.499 21 residues pruned to eliminate duplicates J: 54 31.114 2.079 0.407 0.602 0.943 0.642 CB 1.406 47 residues pruned to eliminate duplicates K: 19 44.616 2.377 1.004 0.882 0.944 0.722 CA 1.691 19 residues pruned to eliminate duplicates L: 9 11.492 1.895 0.616 0.572 0.875 0.750 CB 1.415 M: 14 19.160 2.012 0.401 0.872 0.923 0.692 CA 1.488 14 residues pruned to eliminate duplicates N: 15 23.500 2.010 0.509 0.932 1.000 0.929 CB 1.446 O: 21 36.116 2.142 0.852 0.901 0.950 0.650 CA 1.529 21 residues pruned to eliminate duplicates P: 37 39.145 2.205 0.614 0.652 0.944 0.750 CB 1.685 20 residues pruned to eliminate duplicates Q: 15 19.840 1.972 0.474 0.937 0.929 0.929 CB 1.367 15 residues pruned to eliminate duplicates R: 14 16.733 1.882 0.519 0.630 0.923 0.615 CA 1.555 S: 20 31.722 2.138 0.521 0.910 1.000 0.842 CA 1.588 20 residues pruned to eliminate duplicates T: 20 37.740 2.195 0.911 0.942 0.947 0.632 CA 1.511 20 residues pruned to eliminate duplicates U: 37 39.343 2.188 0.681 0.673 0.917 0.556 CB 1.658 37 residues pruned to eliminate duplicates V: 39 32.064 2.170 0.574 0.600 0.868 0.632 CB 1.594 39 residues pruned to eliminate duplicates W: 48 32.510 2.093 0.555 0.644 0.915 0.532 CB 1.392 48 residues pruned to eliminate duplicates X: 11 13.226 1.982 0.375 0.823 0.900 0.800 CB 1.288 11 residues pruned to eliminate duplicates Y: 11 17.934 1.874 0.692 0.694 1.000 0.900 CB 1.498 10 residues pruned to eliminate duplicates Z: 47 30.885 2.131 0.386 0.570 0.978 0.630 CB 1.473 47 residues pruned to eliminate duplicates Z: 15 27.750 2.047 0.656 0.931 1.000 0.929 CB 1.529 15 residues pruned to eliminate duplicates Z: 20 42.367 2.247 0.982 0.854 1.000 0.632 CA 1.612 20 residues pruned to eliminate duplicates Z: 21 35.019 2.127 0.857 0.900 0.950 0.550 CA 1.491 21 residues pruned to eliminate duplicates Z: 31 42.099 2.235 0.794 0.680 0.967 0.567 CA 1.680 37 residues pruned to eliminate duplicates Z: 35 43.994 2.288 0.824 0.653 0.941 0.706 CB 1.666 23 residues pruned to eliminate duplicates Z: 11 14.798 1.859 0.413 0.812 0.900 0.600 CB 1.508 Z: 15 18.674 2.074 0.138 0.905 0.929 0.714 CA 1.620 15 residues pruned to eliminate duplicates Z: 36 44.504 2.265 0.806 0.668 0.943 0.657 CA 1.669 33 residues pruned to eliminate duplicates Z: 15 21.850 2.015 0.458 0.944 1.000 0.714 CB 1.376 15 residues pruned to eliminate duplicates Z: 22 31.066 2.152 0.662 0.800 0.952 0.714 CA 1.530 22 residues pruned to eliminate duplicates Z: 14 13.783 1.979 0.353 0.500 0.923 0.538 CB 1.545 9 residues pruned to eliminate duplicates Z: 14 17.070 2.019 0.382 0.860 0.846 0.615 CA 1.475 14 residues pruned to eliminate duplicates Z: 41 40.701 2.218 0.673 0.657 0.925 0.750 CB 1.620 42 residues pruned to eliminate duplicates Z: 39 37.032 2.138 0.747 0.664 0.895 0.684 CB 1.545 39 residues pruned to eliminate duplicates Z: 20 40.595 2.262 0.993 0.854 0.947 0.526 CA 1.610 20 residues pruned to eliminate duplicates Z: 20 30.918 2.196 0.670 0.890 0.947 0.842 CA 1.469 20 residues pruned to eliminate duplicates Z: 38 33.909 2.108 0.628 0.614 0.892 0.703 CA 1.634 38 residues pruned to eliminate duplicates Z: 11 21.636 1.898 0.722 0.916 1.000 0.600 CA 1.479 11 residues pruned to eliminate duplicates Z: 20 36.422 2.179 0.837 0.904 1.000 0.632 CA 1.487 20 residues pruned to eliminate duplicates Z: 30 42.045 2.239 0.826 0.722 0.931 0.724 CB 1.678 31 residues pruned to eliminate duplicates Z: 47 32.084 2.111 0.457 0.597 0.957 0.652 CB 1.467 47 residues pruned to eliminate duplicates Z: 20 31.678 2.224 0.649 0.870 1.000 0.842 CA 1.446 20 residues pruned to eliminate duplicates Z: 43 41.564 2.180 0.615 0.690 0.905 0.738 CB 1.692 43 residues pruned to eliminate duplicates Z: 9 9.705 1.989 -0.146 0.893 1.000 0.750 CB 1.450 9 residues pruned to eliminate duplicates Z: 25 20.266 1.959 0.135 0.820 1.000 0.792 CB 1.410 25 residues pruned to eliminate duplicates Z: 9 10.768 2.001 -0.028 0.907 1.000 0.750 CB 1.391 9 residues pruned to eliminate duplicates Z: 21 27.756 2.085 0.503 0.915 1.000 0.900 CA 1.400 21 residues pruned to eliminate duplicates Z: 42 38.047 2.209 0.600 0.640 0.878 0.756 CB 1.679 42 residues pruned to eliminate duplicates Z: 11 15.295 1.970 0.645 0.652 0.900 0.900 CB 1.440 11 residues pruned to eliminate duplicates Z: 15 20.230 1.981 0.284 0.942 1.000 0.786 CB 1.474 15 residues pruned to eliminate duplicates Z: 32 42.418 2.189 0.869 0.676 0.968 0.613 CB 1.636 32 residues pruned to eliminate duplicates Z: 20 45.853 2.311 1.108 0.856 1.000 0.474 CA 1.593 23 residues pruned to eliminate duplicates Z: 19 35.607 2.202 0.659 0.919 1.000 0.722 CA 1.620 19 residues pruned to eliminate duplicates Z: 20 32.627 2.214 0.624 0.934 1.000 0.842 CA 1.453 20 residues pruned to eliminate duplicates Z: 34 45.361 2.301 0.776 0.659 0.970 0.667 CB 1.719 34 residues pruned to eliminate duplicates Z: 8 15.883 2.245 0.373 0.550 1.000 0.571 CB 1.855 8 residues pruned to eliminate duplicates Z: 47 35.308 2.113 0.505 0.645 0.978 0.609 CB 1.461 54 residues pruned to eliminate duplicates Z: 11 15.727 1.857 0.867 0.527 0.900 0.700 N 1.552 11 residues pruned to eliminate duplicates Z: 32 43.296 2.333 0.807 0.625 0.935 0.613 CB 1.753 32 residues pruned to eliminate duplicates Z: 14 26.856 2.026 0.704 0.933 1.000 0.615 CA 1.506 14 residues pruned to eliminate duplicates Z: 44 39.912 2.159 0.583 0.641 0.953 0.721 CB 1.637 44 residues pruned to eliminate duplicates Z: 15 8.847 1.944 0.138 0.348 0.857 0.286 CB 1.471 8 residues pruned to eliminate duplicates Z: 6 8.564 2.172 0.124 0.650 0.800 0.600 CA 1.705 6 residues pruned to eliminate duplicates Z: 12 12.186 1.892 0.372 0.551 0.909 0.636 CB 1.481 12 residues pruned to eliminate duplicates Z: 47 31.467 2.107 0.382 0.631 1.000 0.696 CB 1.408 47 residues pruned to eliminate duplicates Z: 20 40.422 2.196 0.869 0.935 1.000 0.737 CA 1.574 20 residues pruned to eliminate duplicates Z: 13 17.082 2.015 0.764 0.546 0.917 0.667 CB 1.446 13 residues pruned to eliminate duplicates Z: 34 30.953 2.043 0.441 0.721 0.970 0.758 CB 1.545 25 residues pruned to eliminate duplicates Z: 21 16.045 2.000 0.586 0.350 0.900 0.600 CB 1.480 36 residues pruned to eliminate duplicates Z: 39 35.633 2.177 0.681 0.580 0.921 0.632 CA 1.588 39 residues pruned to eliminate duplicates Z: 20 41.494 2.231 0.973 0.912 1.000 0.684 CA 1.531 20 residues pruned to eliminate duplicates Z: 14 17.992 2.018 0.197 0.926 1.000 0.769 CA 1.449 14 residues pruned to eliminate duplicates Z: 11 9.727 1.956 0.003 0.828 1.000 0.600 CB 1.180 11 residues pruned to eliminate duplicates Z: 15 22.854 2.001 0.458 0.927 1.000 0.714 CB 1.466 15 residues pruned to eliminate duplicates Z: 12 9.956 1.793 0.637 0.531 0.818 0.727 CB 1.212 Z: 10 8.789 1.960 0.512 0.456 0.778 0.667 CB 1.329 10 residues pruned to eliminate duplicates Z: 20 37.531 2.243 0.957 0.834 0.947 0.316 CA 1.552 20 residues pruned to eliminate duplicates Z: 20 42.468 2.267 0.950 0.827 1.000 0.474 CA 1.661 20 residues pruned to eliminate duplicates Z: 11 19.362 1.860 0.614 0.891 1.000 0.600 N 1.466 11 residues pruned to eliminate duplicates Z: 14 18.684 2.031 0.369 0.884 0.923 0.769 CA 1.459 14 residues pruned to eliminate duplicates Z: 11 15.486 1.974 0.352 0.861 1.000 0.600 CB 1.348 11 residues pruned to eliminate duplicates Z: 34 21.445 2.033 0.354 0.578 0.909 0.576 CB 1.384 34 residues pruned to eliminate duplicates Z: 6 7.665 1.879 0.498 0.302 1.000 0.600 CA 1.519 Z: 21 23.596 2.048 0.768 0.570 0.950 0.800 CB 1.433 21 residues pruned to eliminate duplicates Z: 11 12.106 1.977 0.059 0.864 1.000 0.800 CB 1.341 11 residues pruned to eliminate duplicates Z: 22 24.286 1.983 0.591 0.612 1.000 0.667 CB 1.512 22 residues pruned to eliminate duplicates Z: 15 24.398 1.990 0.672 0.893 0.929 0.429 CA 1.514 15 residues pruned to eliminate duplicates Z: 13 20.997 2.028 0.587 0.903 0.917 0.833 CB 1.465 13 residues pruned to eliminate duplicates Z: 25 42.664 2.292 0.870 0.777 0.958 0.667 CA 1.661 25 residues pruned to eliminate duplicates Z: 14 23.342 2.040 0.556 0.903 1.000 0.769 CA 1.453 14 residues pruned to eliminate duplicates Z: 11 17.902 1.796 0.665 0.830 1.000 0.900 CB 1.423 11 residues pruned to eliminate duplicates Z: 6 6.407 2.018 0.316 0.665 1.000 0.800 CB 0.926 Z: 54 26.905 2.023 0.340 0.573 0.962 0.660 CB 1.320 54 residues pruned to eliminate duplicates Z: 6 7.078 2.028 -0.136 0.753 1.000 0.800 C 1.440 Z: 20 33.894 2.222 0.825 0.829 0.947 0.579 CA 1.523 20 residues pruned to eliminate duplicates Z: 33 36.927 2.298 0.570 0.625 0.906 0.719 CA 1.773 33 residues pruned to eliminate duplicates Z: 7 7.558 1.977 0.116 0.687 0.833 0.833 CB 1.414 Z: 21 38.794 2.127 0.976 0.909 1.000 0.500 CA 1.465 21 residues pruned to eliminate duplicates Z: 10 8.342 1.706 0.665 0.553 0.889 0.778 CB 1.046 Z: 21 20.628 2.041 0.497 0.592 0.900 0.750 CB 1.535 21 residues pruned to eliminate duplicates Z: 15 21.404 1.952 0.458 0.923 1.000 0.714 CB 1.413 15 residues pruned to eliminate duplicates Z: 19 40.628 2.233 0.875 0.918 1.000 0.833 CA 1.613 19 residues pruned to eliminate duplicates Z: 20 41.572 2.179 0.989 0.943 1.000 0.684 CA 1.525 20 residues pruned to eliminate duplicates Z: 47 31.661 2.134 0.412 0.622 0.957 0.739 CB 1.444 47 residues pruned to eliminate duplicates Z: 15 22.937 1.887 0.912 0.895 0.929 0.357 CB 1.311 15 residues pruned to eliminate duplicates Z: 36 39.821 2.259 0.776 0.649 0.886 0.714 CA 1.649 36 residues pruned to eliminate duplicates Z: 10 9.049 1.975 -0.240 0.923 1.000 1.000 CB 1.412 10 residues pruned to eliminate duplicates Z: 42 37.771 2.229 0.568 0.616 0.878 0.659 CB 1.723 42 residues pruned to eliminate duplicates Z: 31 46.202 2.375 0.809 0.642 0.967 0.700 CB 1.778 31 residues pruned to eliminate duplicates Z: 35 45.846 2.268 0.816 0.685 0.941 0.735 CB 1.711 35 residues pruned to eliminate duplicates Z: 20 35.869 2.174 0.758 0.939 1.000 0.895 CA 1.496 20 residues pruned to eliminate duplicates Z: 11 12.427 1.855 0.597 0.588 0.800 0.800 CB 1.524 7 1.968 1.664 0.334 0.240 0.500 0.333 CB 0.978 ? Z: 37 31.715 1.972 0.518 0.704 0.972 0.611 CB 1.508 35 residues pruned to eliminate duplicates Z: 8 11.357 2.196 0.126 0.477 1.000 0.571 CA 1.778 8 residues pruned to eliminate duplicates Z: 15 19.742 1.920 0.413 0.927 1.000 0.714 CB 1.363 17 residues pruned to eliminate duplicates Z: 7 13.350 1.899 0.569 0.641 1.000 0.667 O 1.603 7 residues pruned to eliminate duplicates Z: 20 34.723 2.251 0.770 0.824 0.947 0.737 CA 1.595 20 residues pruned to eliminate duplicates Z: 10 18.851 1.965 0.626 0.766 1.000 0.889 CB 1.553 11 residues pruned to eliminate duplicates Z: 11 20.952 1.942 0.669 0.900 1.000 0.800 CA 1.460 11 residues pruned to eliminate duplicates Z: 13 24.930 2.195 0.589 0.942 0.917 0.583 CB 1.561 13 residues pruned to eliminate duplicates Z: 15 23.038 1.981 0.628 0.895 1.000 0.714 CB 1.369 15 residues pruned to eliminate duplicates Z: 11 15.607 2.187 0.660 0.448 1.000 0.600 CB 1.434 11 residues pruned to eliminate duplicates Z: 25 16.191 1.932 0.376 0.529 0.875 0.625 CB 1.380 25 residues pruned to eliminate duplicates Z: 35 38.359 2.265 0.694 0.606 0.912 0.647 CB 1.700 35 residues pruned to eliminate duplicates Z: 7 6.286 1.897 0.187 0.491 0.833 0.500 C 1.380 6 residues pruned to eliminate duplicates Z: 19 26.824 2.111 0.865 0.710 0.889 0.556 CB 1.493 19 residues pruned to eliminate duplicates Z: 25 23.477 2.058 0.609 0.623 1.000 0.750 CB 1.289 25 residues pruned to eliminate duplicates Z: 11 21.747 1.934 0.671 0.918 1.000 0.800 CA 1.501 11 residues pruned to eliminate duplicates Z: 35 41.195 2.293 0.637 0.662 0.941 0.794 CA 1.722 35 residues pruned to eliminate duplicates Z: 7 10.489 2.042 0.455 0.739 1.000 0.833 CB 1.163 6 residues pruned to eliminate duplicates Z: 17 11.411 1.850 0.322 0.455 0.812 0.500 CB 1.503 28 residues pruned to eliminate duplicates Z: 10 6.814 1.810 0.332 0.559 0.889 0.667 CA 1.000 6 residues pruned to eliminate duplicates Z: 10 13.675 1.923 0.267 0.860 1.000 1.000 CA 1.375 10 residues pruned to eliminate duplicates Z: 12 24.771 2.167 0.563 0.931 1.000 0.545 CB 1.540 12 residues pruned to eliminate duplicates Z: 7 8.961 1.798 0.154 0.702 1.000 0.833 CB 1.468 7 residues pruned to eliminate duplicates Z: 6 7.253 1.777 0.197 0.769 1.000 0.400 CB 1.202 6 residues pruned to eliminate duplicates Z: 7 7.668 1.590 0.486 0.809 1.000 1.000 CB 1.013 Z: 36 35.490 2.196 0.621 0.585 0.943 0.629 CA 1.647 36 residues pruned to eliminate duplicates Z: 13 12.430 1.829 0.486 0.510 0.917 0.583 CA 1.426 Z: 19 9.169 1.828 0.233 0.318 0.889 0.556 CB 1.320 19 residues pruned to eliminate duplicates Z: 30 23.677 2.047 0.612 0.453 0.931 0.724 CB 1.501 30 residues pruned to eliminate duplicates Z: 47 31.235 2.114 0.371 0.580 0.978 0.717 CB 1.504 47 residues pruned to eliminate duplicates Z: 13 22.573 2.188 0.371 0.935 0.917 0.667 CB 1.651 13 residues pruned to eliminate duplicates Z: 17 11.774 1.864 0.458 0.600 0.812 0.750 CA 1.211 12 residues pruned to eliminate duplicates Z: 42 35.233 2.148 0.471 0.596 0.927 0.683 CB 1.714 42 residues pruned to eliminate duplicates Z: 10 11.479 1.930 0.078 0.912 1.000 1.000 CB 1.302 10 residues pruned to eliminate duplicates Z: 9 6.989 1.749 0.399 0.686 0.875 0.875 CB 0.973 8 residues pruned to eliminate duplicates Z: 38 35.969 2.188 0.484 0.673 0.892 0.757 CA 1.741 38 residues pruned to eliminate duplicates Z: 7 3.836 1.565 0.786 0.527 0.667 0.667 CB 0.818 7 residues pruned to eliminate duplicates Z: 15 25.072 1.965 0.735 0.909 1.000 0.643 CB 1.395 15 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 12 10.357 1.773 0.669 0.490 0.909 0.636 CB 1.172 18 residues pruned to eliminate duplicates Z: 6 8.487 1.723 0.781 0.428 1.000 0.800 CB 1.333 Z: 6 4.045 1.439 0.580 0.470 1.000 0.600 C 0.820 Z: 7 4.531 1.726 0.462 0.283 1.000 0.500 CB 0.936 7 residues pruned to eliminate duplicates Z: 41 40.177 2.239 0.568 0.622 0.925 0.725 CA 1.743 41 residues pruned to eliminate duplicates Z: 44 36.990 2.180 0.511 0.608 0.930 0.674 CB 1.662 44 residues pruned to eliminate duplicates Z: 43 39.362 2.198 0.535 0.630 0.929 0.738 CB 1.717 43 residues pruned to eliminate duplicates Z: 13 14.210 2.154 0.244 0.465 0.917 0.583 CB 1.729 13 residues pruned to eliminate duplicates Z: 45 36.133 2.165 0.516 0.627 0.932 0.614 CB 1.581 45 residues pruned to eliminate duplicates Z: 37 36.024 2.206 0.549 0.648 0.917 0.694 CB 1.670 37 residues pruned to eliminate duplicates Z: 43 40.906 2.202 0.511 0.671 0.952 0.714 CB 1.701 43 residues pruned to eliminate duplicates Z: 22 35.421 2.154 0.656 0.815 1.000 0.762 CB 1.648 22 residues pruned to eliminate duplicates Z: 32 33.440 2.161 0.601 0.677 0.903 0.677 CB 1.633 32 residues pruned to eliminate duplicates Z: 12 12.087 2.059 0.540 0.585 0.818 0.455 CB 1.294 12 residues pruned to eliminate duplicates Z: 31 38.959 2.237 0.653 0.677 0.967 0.733 CA 1.691 31 residues pruned to eliminate duplicates Z: 38 39.108 2.210 0.583 0.672 0.919 0.676 CB 1.706 38 residues pruned to eliminate duplicates Z: 31 38.748 2.229 0.680 0.665 0.967 0.700 CA 1.678 31 residues pruned to eliminate duplicates Z: 64 46.318 2.082 0.612 0.671 0.968 0.698 CB 1.534 66 residues pruned to eliminate duplicates Z: 20 37.490 2.224 0.976 0.897 0.947 0.789 CA 1.478 20 residues pruned to eliminate duplicates Z: 38 36.962 2.199 0.534 0.642 0.946 0.730 CB 1.668 38 residues pruned to eliminate duplicates Z: 29 45.237 2.291 0.819 0.729 0.929 0.571 CB 1.798 29 residues pruned to eliminate duplicates Z: 63 48.717 2.125 0.632 0.688 0.952 0.742 CB 1.577 63 residues pruned to eliminate duplicates Z: 31 43.231 2.212 0.878 0.692 0.933 0.733 CB 1.708 31 residues pruned to eliminate duplicates Z: 31 38.041 2.185 0.831 0.673 0.900 0.633 CB 1.644 31 residues pruned to eliminate duplicates Z: 38 36.070 2.184 0.756 0.566 0.892 0.622 CB 1.626 38 residues pruned to eliminate duplicates Z: 32 39.896 2.195 0.793 0.679 0.935 0.613 CB 1.651 32 residues pruned to eliminate duplicates Z: 38 42.289 2.213 0.681 0.663 0.946 0.622 CB 1.700 38 residues pruned to eliminate duplicates Z: 32 37.907 2.213 0.686 0.680 0.903 0.710 CB 1.712 32 residues pruned to eliminate duplicates Z: 43 42.317 2.197 0.668 0.656 0.929 0.714 CB 1.660 43 residues pruned to eliminate duplicates Z: 31 43.828 2.226 0.808 0.709 0.933 0.600 CA 1.763 31 residues pruned to eliminate duplicates Z: 43 43.812 2.210 0.702 0.640 0.952 0.643 CB 1.655 43 residues pruned to eliminate duplicates Z: 32 41.445 2.208 0.874 0.681 0.903 0.742 CB 1.686 32 residues pruned to eliminate duplicates Z: 43 39.418 2.186 0.626 0.639 0.905 0.571 CB 1.660 43 residues pruned to eliminate duplicates Z: 31 43.439 2.228 0.780 0.696 0.967 0.633 CA 1.729 31 residues pruned to eliminate duplicates Z: 31 42.491 2.215 0.771 0.699 0.933 0.667 CB 1.767 31 residues pruned to eliminate duplicates Z: 32 40.210 2.204 0.786 0.682 0.903 0.710 CB 1.718 32 residues pruned to eliminate duplicates Z: 71 47.524 2.110 0.628 0.668 0.914 0.686 CB 1.548 71 residues pruned to eliminate duplicates Z: 6 5.509 1.491 0.865 0.413 0.800 0.600 CA 1.213 6 residues pruned to eliminate duplicates Z: 49 31.770 2.122 0.383 0.590 0.958 0.688 CB 1.495 49 residues pruned to eliminate duplicates Z: 47 31.490 2.138 0.400 0.598 0.978 0.717 CB 1.445 47 residues pruned to eliminate duplicates Z: 47 31.206 2.129 0.414 0.573 0.978 0.630 CB 1.456 47 residues pruned to eliminate duplicates Z: 45 24.861 2.077 0.406 0.506 0.955 0.659 CB 1.336 45 residues pruned to eliminate duplicates Z: 47 34.652 2.140 0.429 0.628 1.000 0.783 CB 1.481 47 residues pruned to eliminate duplicates Z: 81 43.712 2.073 0.469 0.637 0.938 0.750 CB 1.506 136 residues pruned to eliminate duplicates Z: 12 9.995 1.996 -0.070 0.750 1.000 0.545 CB 1.299 Z: 14 9.529 1.937 0.121 0.655 0.846 0.538 CB 1.246 13 residues pruned to eliminate duplicates Z: 10 13.277 2.000 0.168 0.892 1.000 0.667 CB 1.361 11 residues pruned to eliminate duplicates Z: 10 13.595 1.985 0.228 0.858 1.000 0.667 CB 1.369 10 residues pruned to eliminate duplicates Z: 11 15.442 1.999 0.339 0.842 1.000 0.700 CB 1.359 10 residues pruned to eliminate duplicates Z: 11 11.146 1.973 0.177 0.822 0.900 0.600 CB 1.276 11 residues pruned to eliminate duplicates Z: 49 31.041 2.104 0.446 0.573 0.958 0.667 CB 1.432 13 residues pruned to eliminate duplicates Z: 10 13.836 2.016 0.158 0.882 1.000 0.667 CB 1.429 10 residues pruned to eliminate duplicates Z: 47 32.059 2.123 0.435 0.615 0.978 0.717 CB 1.423 47 residues pruned to eliminate duplicates Z: 10 14.425 2.008 0.252 0.875 1.000 0.667 CB 1.391 10 residues pruned to eliminate duplicates Z: 37 34.049 2.116 0.562 0.686 0.972 0.722 CB 1.489 49 residues pruned to eliminate duplicates Z: 24 26.813 2.077 0.341 0.841 1.000 0.783 CB 1.496 24 residues pruned to eliminate duplicates Z: 47 34.681 2.139 0.465 0.635 0.978 0.739 CB 1.470 37 residues pruned to eliminate duplicates Z: 15 19.908 1.990 0.385 0.848 1.000 0.643 CA 1.433 15 residues pruned to eliminate duplicates Z: 47 35.532 2.134 0.522 0.615 1.000 0.565 CB 1.446 47 residues pruned to eliminate duplicates Z: 13 27.241 2.179 0.624 0.937 1.000 0.667 CA 1.547 13 residues pruned to eliminate duplicates Z: 51 32.004 2.078 0.474 0.592 0.940 0.640 CB 1.439 51 residues pruned to eliminate duplicates Z: 47 35.182 2.126 0.571 0.601 0.978 0.565 CB 1.443 47 residues pruned to eliminate duplicates Z: 15 18.030 2.077 0.453 0.829 0.857 0.500 CB 1.401 15 residues pruned to eliminate duplicates Z: 47 35.532 2.133 0.569 0.607 0.978 0.609 CB 1.445 47 residues pruned to eliminate duplicates Z: 36 31.725 2.129 0.551 0.703 0.943 0.629 CB 1.432 36 residues pruned to eliminate duplicates Z: 48 33.496 2.120 0.507 0.613 0.957 0.723 CB 1.435 48 residues pruned to eliminate duplicates Z: 47 34.824 2.146 0.459 0.625 1.000 0.652 CB 1.457 47 residues pruned to eliminate duplicates Z: 27 23.856 2.137 0.475 0.573 0.962 0.577 CB 1.439 27 residues pruned to eliminate duplicates Z: 50 31.754 2.087 0.484 0.568 0.939 0.673 CB 1.460 47 residues pruned to eliminate duplicates Z: 15 23.647 2.175 0.574 0.838 0.857 0.429 CB 1.610 15 residues pruned to eliminate duplicates Z: 38 34.424 2.106 0.638 0.667 1.000 0.676 CB 1.406 38 residues pruned to eliminate duplicates Z: 47 33.761 2.125 0.447 0.627 0.978 0.674 CB 1.468 47 residues pruned to eliminate duplicates Z: 35 23.749 2.106 0.271 0.655 0.912 0.647 CB 1.445 35 residues pruned to eliminate duplicates Z: 9 9.847 2.201 0.091 0.393 1.000 0.500 CB 1.623 12 residues pruned to eliminate duplicates Z: 8 5.528 1.517 0.634 0.334 0.857 0.571 O 1.179 8 residues pruned to eliminate duplicates Z: 38 32.814 2.001 0.617 0.734 0.973 0.703 CB 1.390 37 residues pruned to eliminate duplicates Z: 6 5.769 1.630 0.885 0.333 0.800 0.600 C 1.260 6 residues pruned to eliminate duplicates Z: 33 38.122 2.052 0.725 0.748 1.000 0.750 CB 1.526 33 residues pruned to eliminate duplicates Z: 35 36.910 2.003 0.701 0.718 1.000 0.765 CB 1.525 35 residues pruned to eliminate duplicates Z: 35 37.327 2.021 0.696 0.762 1.000 0.794 CB 1.480 35 residues pruned to eliminate duplicates Z: 12 18.646 1.978 0.394 0.746 1.000 0.636 CB 1.636 12 residues pruned to eliminate duplicates Z: 35 35.656 2.006 0.680 0.726 0.971 0.765 CB 1.525 35 residues pruned to eliminate duplicates Z: 68 47.840 2.065 0.656 0.625 0.940 0.731 CB 1.616 33 residues pruned to eliminate duplicates Z: 11 15.437 1.932 0.510 0.902 0.900 0.900 CA 1.326 11 residues pruned to eliminate duplicates Z: 37 31.138 1.971 0.551 0.647 0.972 0.750 CB 1.522 37 residues pruned to eliminate duplicates Z: 35 28.185 2.016 0.427 0.642 0.971 0.765 CB 1.516 35 residues pruned to eliminate duplicates Z: 35 31.044 2.002 0.499 0.723 0.971 0.794 CB 1.495 35 residues pruned to eliminate duplicates Z: 35 31.486 1.960 0.562 0.704 1.000 0.765 CB 1.465 35 residues pruned to eliminate duplicates Z: 37 27.176 1.971 0.459 0.621 0.972 0.778 CB 1.445 37 residues pruned to eliminate duplicates Z: 36 32.490 1.997 0.530 0.707 1.000 0.800 CB 1.489 36 residues pruned to eliminate duplicates Z: 35 34.229 2.015 0.666 0.735 0.971 0.824 CB 1.459 35 residues pruned to eliminate duplicates Z: 36 34.512 2.027 0.664 0.648 1.000 0.714 CB 1.507 36 residues pruned to eliminate duplicates Z: 37 31.540 1.973 0.616 0.695 0.944 0.639 CB 1.462 37 residues pruned to eliminate duplicates Z: 35 35.052 1.989 0.631 0.715 0.971 0.735 CB 1.572 35 residues pruned to eliminate duplicates Z: 34 33.105 2.049 0.604 0.680 1.000 0.697 CB 1.487 34 residues pruned to eliminate duplicates Z: 36 30.933 1.997 0.690 0.597 0.971 0.571 CB 1.454 36 residues pruned to eliminate duplicates Z: 34 26.894 1.997 0.704 0.607 0.879 0.606 CB 1.415 34 residues pruned to eliminate duplicates Z: 13 13.010 2.021 0.392 0.566 0.750 0.500 CB 1.670 13 residues pruned to eliminate duplicates Z: 30 24.143 2.017 0.671 0.556 0.897 0.448 CB 1.405 30 residues pruned to eliminate duplicates Z: 65 45.525 2.136 0.566 0.581 0.953 0.672 CB 1.651 120 residues pruned to eliminate duplicates Z: 19 38.727 2.353 0.706 0.818 1.000 0.667 CA 1.725 19 residues pruned to eliminate duplicates Z: 34 36.484 2.213 0.673 0.610 0.909 0.667 CA 1.700 34 residues pruned to eliminate duplicates Z: 32 38.649 2.328 0.603 0.624 0.935 0.581 CB 1.770 32 residues pruned to eliminate duplicates Z: 36 38.770 2.261 0.727 0.638 0.886 0.686 CA 1.665 36 residues pruned to eliminate duplicates Z: 34 44.290 2.332 0.677 0.671 0.970 0.697 CA 1.736 34 residues pruned to eliminate duplicates Z: 42 37.864 2.177 0.702 0.618 0.927 0.659 CB 1.541 42 residues pruned to eliminate duplicates Z: 32 43.625 2.340 0.733 0.645 0.935 0.677 CA 1.804 32 residues pruned to eliminate duplicates Z: 41 38.396 2.185 0.674 0.653 0.950 0.725 CB 1.515 41 residues pruned to eliminate duplicates Z: 32 45.005 2.346 0.853 0.631 0.935 0.677 CB 1.758 32 residues pruned to eliminate duplicates Z: 36 38.537 2.253 0.692 0.633 0.914 0.600 CA 1.650 36 residues pruned to eliminate duplicates Z: 36 41.805 2.241 0.825 0.635 0.914 0.629 CB 1.665 36 residues pruned to eliminate duplicates Z: 32 43.389 2.339 0.761 0.631 0.935 0.742 CB 1.788 32 residues pruned to eliminate duplicates Z: 34 49.082 2.328 0.811 0.686 1.000 0.697 CA 1.708 34 residues pruned to eliminate duplicates Z: 21 46.636 2.235 1.214 0.806 1.000 0.650 CA 1.613 21 residues pruned to eliminate duplicates Z: 31 43.079 2.366 0.759 0.646 0.967 0.667 CB 1.706 31 residues pruned to eliminate duplicates Z: 35 45.574 2.282 0.794 0.684 0.971 0.735 CA 1.662 35 residues pruned to eliminate duplicates Z: 36 41.269 2.265 0.711 0.640 0.943 0.686 CA 1.674 36 residues pruned to eliminate duplicates Z: 35 47.008 2.288 0.846 0.688 0.971 0.618 CA 1.655 35 residues pruned to eliminate duplicates Z: 35 44.538 2.286 0.757 0.664 0.941 0.676 CA 1.735 35 residues pruned to eliminate duplicates Z: 37 41.164 2.242 0.803 0.634 0.917 0.667 CB 1.633 37 residues pruned to eliminate duplicates Z: 36 39.862 2.263 0.751 0.639 0.886 0.686 CA 1.686 36 residues pruned to eliminate duplicates Z: 35 45.602 2.303 0.743 0.664 0.971 0.647 CA 1.724 35 residues pruned to eliminate duplicates Z: 36 44.167 2.241 0.783 0.610 0.971 0.714 CB 1.734 38 residues pruned to eliminate duplicates Z: 6 4.879 1.853 0.508 0.327 1.000 0.600 CA 0.944 6 residues pruned to eliminate duplicates Z: 35 45.493 2.299 0.782 0.675 0.941 0.618 CA 1.722 35 residues pruned to eliminate duplicates Z: 35 43.907 2.289 0.809 0.673 0.941 0.824 CA 1.648 35 residues pruned to eliminate duplicates Z: 35 46.119 2.283 0.805 0.686 0.971 0.735 CA 1.668 40 residues pruned to eliminate duplicates Z: 6 3.269 1.564 0.732 0.218 0.800 0.400 CA 0.940 6 residues pruned to eliminate duplicates Z: 32 44.784 2.340 0.814 0.647 0.935 0.774 CA 1.767 32 residues pruned to eliminate duplicates Z: 31 44.292 2.383 0.728 0.656 0.933 0.700 CB 1.820 31 residues pruned to eliminate duplicates 160 residues left after pruning, divided into chains as follows: A: 10 B: 47 C: 103 CC for partial structure against native data = 36.26 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 1 used as input for final density modification = 0.297, Contrast = 0.509, Connect. = 0.769 for dens.mod. cycle 1 = 0.297, Contrast = 0.568, Connect. = 0.788 for dens.mod. cycle 2 = 0.297, Contrast = 0.702, Connect. = 0.825 for dens.mod. cycle 3 = 0.297, Contrast = 0.714, Connect. = 0.827 for dens.mod. cycle 4 = 0.297, Contrast = 0.726, Connect. = 0.829 for dens.mod. cycle 5 = 0.297, Contrast = 0.731, Connect. = 0.831 for dens.mod. cycle 6 = 0.297, Contrast = 0.735, Connect. = 0.832 for dens.mod. cycle 7 = 0.297, Contrast = 0.738, Connect. = 0.833 for dens.mod. cycle 8 = 0.297, Contrast = 0.739, Connect. = 0.834 for dens.mod. cycle 9 = 0.297, Contrast = 0.740, Connect. = 0.834 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 4.33 - 3.44 - 3.01 - 2.73 - 2.53 - 2.39 - 2.27 - 2.17 - 2.08 - 2.01 0.587 0.641 0.666 0.680 0.656 0.610 0.545 0.496 0.481 0.459 0.738 0.796 0.829 0.844 0.807 0.744 0.654 0.589 0.558 0.528 N 1740 1743 1729 1750 1800 1657 1751 1740 1881 1565 Estimated mean FOM = 0.583 Pseudo-free CC = 60.33 % Best trace (cycle 1 with CC 42.34%) was saved as ./2ifx-2.0-parrot-noncs/2ifx-2.0-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.2 - Setup, data input and phasing 2.2 - FFTs and peak-searches 11.9 - Sphere of influence 0.2 - Rest of density modification 0.0 - Alpha-helix search 368.7 - Tripeptide search 3018.5 - Chain tracing 0.0 - NCS analysis 5.2 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 01:26:46 Total time: 3407.02 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 57.04 Used memory is bytes: 11807800