null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 14:35:16 on 14 Sep 2019 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Please cite: I. Uson & G.M. Sheldrick (2018), "An introduction to experimental phasing of macromolecules illustrated by SHELX; new autotracing features" Acta Cryst. D74, 106-116 (Open Access) if SHELXE proves useful. Command line parameters: ./2fzt-2.0-parrot-hancs/2fzt-2.0-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./2fzt-2.0-parrot-hancs/2fzt-2.0-parrot-hancs.ins Phases from ./2fzt-2.0-parrot-hancs/2fzt-2.0-parrot-hancs.phi Native data from ./2fzt-2.0-parrot-hancs/2fzt-2.0-parrot-hancs.hkl Listing output to ./2fzt-2.0-parrot-hancs/2fzt-2.0-parrot-hancs.lst Phases output to ./2fzt-2.0-parrot-hancs/2fzt-2.0-parrot-hancs.phs Poly-Ala trace output to ./2fzt-2.0-parrot-hancs/2fzt-2.0-parrot-hancs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 1 21 1 Allowed origin shift code: 2 11159 Reflections read from file ./2fzt-2.0-parrot-hancs/2fzt-2.0-parrot-hancs.phi 11159 Reflections read from file ./2fzt-2.0-parrot-hancs/2fzt-2.0-parrot-hancs.hkl 11159 Unique data, highest resolution = 2.049 Angstroms Anisotropic scaling: intensities multiplied by 0.000518h^2 -0.001382k^2 +0.000022l^2 +0.000000kl -0.000052hl +0.000000hk 14 Reflections with d > 2.249 and 0 in range 2.249 > d > 2.049 added Density sharpening factor set to 0.68 Fourier grid = 128 x 64 x 48 0.000 <= z <= 0.500 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.750 = 0.300, Contrast = 0.301, Connect. = 0.732 for dens.mod. cycle 1 = 0.300, Contrast = 0.355, Connect. = 0.724 for dens.mod. cycle 2 = 0.300, Contrast = 0.429, Connect. = 0.756 for dens.mod. cycle 3 = 0.300, Contrast = 0.454, Connect. = 0.766 for dens.mod. cycle 4 = 0.300, Contrast = 0.470, Connect. = 0.771 for dens.mod. cycle 5 = 0.300, Contrast = 0.480, Connect. = 0.775 for dens.mod. cycle 6 = 0.300, Contrast = 0.488, Connect. = 0.778 for dens.mod. cycle 7 = 0.300, Contrast = 0.493, Connect. = 0.780 for dens.mod. cycle 8 = 0.300, Contrast = 0.498, Connect. = 0.782 for dens.mod. cycle 9 = 0.300, Contrast = 0.501, Connect. = 0.783 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 934 peaks > 0.5 sigma used to seed fragment search Space for about 191 unique residues taking solvent into account 217 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 42 46.129 1.985 0.729 0.915 1.000 0.756 CA 1.483 B: 42 53.157 1.999 0.919 0.924 1.000 0.610 CA 1.521 42 residues pruned to eliminate duplicates C: 40 43.456 2.052 0.590 0.951 0.974 0.769 CA 1.508 40 residues pruned to eliminate duplicates D: 45 48.482 2.056 0.610 0.936 0.977 0.750 CB 1.574 E: 41 46.567 2.055 0.755 0.934 0.975 0.650 CA 1.460 41 residues pruned to eliminate duplicates F: 39 52.107 2.051 0.904 0.947 0.974 0.500 CA 1.536 39 residues pruned to eliminate duplicates G: 15 30.197 2.067 0.780 0.932 1.000 0.786 CB 1.532 H: 46 37.993 1.954 0.438 0.929 1.000 0.933 CA 1.411 46 residues pruned to eliminate duplicates I: 44 49.378 2.051 0.680 0.932 1.000 0.721 CB 1.526 45 residues pruned to eliminate duplicates J: 16 21.625 1.976 0.383 0.892 1.000 0.800 CA 1.468 16 residues pruned to eliminate duplicates K: 35 43.878 2.074 0.701 0.938 0.971 0.706 CA 1.528 35 residues pruned to eliminate duplicates L: 21 37.733 2.018 0.973 0.915 0.950 0.500 CA 1.577 21 residues pruned to eliminate duplicates M: 28 29.882 2.068 0.352 0.927 1.000 0.963 CA 1.441 28 residues pruned to eliminate duplicates N: 44 46.757 2.042 0.620 0.934 0.977 0.698 CA 1.539 44 residues pruned to eliminate duplicates O: 17 23.840 1.882 0.710 0.884 1.000 0.938 CA 1.337 P: 14 30.806 2.129 0.901 0.942 1.000 0.846 CB 1.465 15 residues pruned to eliminate duplicates Q: 44 41.113 2.027 0.471 0.930 1.000 0.907 CA 1.470 44 residues pruned to eliminate duplicates R: 43 46.575 2.027 0.646 0.941 1.000 0.762 CA 1.494 43 residues pruned to eliminate duplicates S: 17 25.243 1.885 0.674 0.934 1.000 0.875 CA 1.394 17 residues pruned to eliminate duplicates T: 45 45.823 2.009 0.526 0.952 1.000 0.727 CB 1.552 45 residues pruned to eliminate duplicates U: 42 56.659 2.102 0.953 0.955 0.951 0.439 CB 1.558 42 residues pruned to eliminate duplicates V: 40 45.074 2.051 0.734 0.933 0.923 0.718 CA 1.534 40 residues pruned to eliminate duplicates W: 45 51.677 2.048 0.700 0.934 1.000 0.614 CB 1.560 44 residues pruned to eliminate duplicates X: 39 43.918 2.025 0.686 0.933 1.000 0.658 CB 1.456 39 residues pruned to eliminate duplicates Y: 41 44.485 2.050 0.673 0.944 0.975 0.750 CA 1.457 41 residues pruned to eliminate duplicates Z: 16 33.730 2.034 1.133 0.896 1.000 0.733 CB 1.437 14 residues pruned to eliminate duplicates Z: 16 22.590 1.943 0.701 0.880 0.933 0.867 CB 1.370 16 residues pruned to eliminate duplicates Z: 44 55.990 2.060 1.014 0.954 0.977 0.512 CB 1.449 44 residues pruned to eliminate duplicates Z: 41 53.793 2.041 0.971 0.944 0.950 0.450 CB 1.541 41 residues pruned to eliminate duplicates Z: 16 24.424 2.029 0.524 0.856 1.000 0.800 CB 1.505 16 residues pruned to eliminate duplicates Z: 44 50.766 2.036 0.843 0.937 0.977 0.442 CB 1.470 44 residues pruned to eliminate duplicates Z: 41 48.369 2.043 0.725 0.945 1.000 0.700 CA 1.502 41 residues pruned to eliminate duplicates Z: 40 46.456 2.059 0.684 0.941 1.000 0.718 CA 1.488 40 residues pruned to eliminate duplicates Z: 42 55.391 2.128 0.795 0.963 0.976 0.634 CB 1.586 42 residues pruned to eliminate duplicates Z: 41 44.628 2.068 0.627 0.945 0.975 0.900 CA 1.489 41 residues pruned to eliminate duplicates Z: 34 38.608 2.037 0.609 0.954 1.000 0.970 CA 1.410 34 residues pruned to eliminate duplicates Z: 44 56.494 2.059 0.839 0.954 1.000 0.581 CB 1.565 44 residues pruned to eliminate duplicates Z: 17 32.838 1.966 1.047 0.906 1.000 0.750 CB 1.451 16 residues pruned to eliminate duplicates Z: 22 29.675 1.936 0.785 0.909 0.952 0.810 CA 1.396 22 residues pruned to eliminate duplicates Z: 16 25.264 1.958 0.694 0.909 1.000 0.867 CB 1.396 16 residues pruned to eliminate duplicates Z: 41 45.689 2.052 0.655 0.929 0.975 0.650 CA 1.527 41 residues pruned to eliminate duplicates Z: 16 26.697 1.981 0.713 0.914 1.000 0.867 CA 1.437 17 residues pruned to eliminate duplicates Z: 39 59.625 2.071 1.034 0.956 1.000 0.500 CA 1.576 39 residues pruned to eliminate duplicates Z: 43 44.516 2.071 0.555 0.930 1.000 0.833 CA 1.491 43 residues pruned to eliminate duplicates Z: 43 49.516 2.046 0.779 0.938 0.929 0.619 CB 1.573 43 residues pruned to eliminate duplicates Z: 27 40.643 2.065 0.800 0.927 1.000 0.846 CB 1.502 27 residues pruned to eliminate duplicates Z: 30 42.894 2.004 0.844 0.943 1.000 0.586 CB 1.494 30 residues pruned to eliminate duplicates Z: 16 26.541 1.955 0.820 0.919 0.933 0.867 CB 1.454 16 residues pruned to eliminate duplicates Z: 16 25.868 1.957 0.836 0.901 0.933 0.467 CB 1.422 16 residues pruned to eliminate duplicates Z: 44 60.814 2.072 1.105 0.928 1.000 0.465 CB 1.489 44 residues pruned to eliminate duplicates Z: 44 41.560 2.042 0.497 0.923 0.977 0.791 CA 1.491 44 residues pruned to eliminate duplicates Z: 44 59.954 2.059 0.999 0.939 1.000 0.512 CB 1.544 44 residues pruned to eliminate duplicates Z: 42 59.154 2.132 0.950 0.946 1.000 0.659 CB 1.537 42 residues pruned to eliminate duplicates Z: 39 52.020 2.029 0.906 0.950 0.974 0.342 CB 1.546 39 residues pruned to eliminate duplicates Z: 44 57.406 2.054 0.997 0.941 1.000 0.512 CB 1.481 44 residues pruned to eliminate duplicates Z: 45 44.525 2.026 0.579 0.904 1.000 0.795 CA 1.495 45 residues pruned to eliminate duplicates Z: 44 54.818 2.055 0.865 0.945 1.000 0.651 CB 1.509 44 residues pruned to eliminate duplicates Z: 44 37.327 2.025 0.389 0.935 1.000 0.930 CA 1.410 44 residues pruned to eliminate duplicates Z: 42 58.007 2.129 0.857 0.960 1.000 0.707 CB 1.570 42 residues pruned to eliminate duplicates Z: 12 24.625 2.064 0.695 0.921 0.909 0.545 CA 1.643 12 residues pruned to eliminate duplicates Z: 41 49.080 2.039 0.801 0.937 0.975 0.650 CA 1.507 41 residues pruned to eliminate duplicates Z: 17 27.342 1.895 0.915 0.920 1.000 0.750 CA 1.327 16 residues pruned to eliminate duplicates Z: 45 43.657 2.031 0.529 0.925 0.977 0.705 CA 1.522 45 residues pruned to eliminate duplicates Z: 44 48.441 2.055 0.690 0.937 0.977 0.651 CB 1.516 44 residues pruned to eliminate duplicates Z: 42 37.344 1.980 0.564 0.918 1.000 0.805 CA 1.328 42 residues pruned to eliminate duplicates Z: 44 46.663 2.051 0.548 0.944 1.000 0.744 CA 1.551 44 residues pruned to eliminate duplicates Z: 16 26.988 2.007 0.622 0.900 1.000 0.933 CA 1.529 16 residues pruned to eliminate duplicates Z: 38 39.911 2.086 0.536 0.956 0.946 0.919 CA 1.487 38 residues pruned to eliminate duplicates Z: 17 24.200 1.880 0.746 0.913 1.000 0.812 CA 1.304 17 residues pruned to eliminate duplicates Z: 41 48.224 2.044 0.756 0.944 0.975 0.625 CA 1.508 41 residues pruned to eliminate duplicates Z: 38 46.970 2.047 0.770 0.943 0.973 0.730 CA 1.517 38 residues pruned to eliminate duplicates Z: 38 37.748 2.056 0.482 0.957 1.000 0.865 CA 1.397 39 residues pruned to eliminate duplicates Z: 16 26.658 2.005 1.002 0.896 0.933 0.667 CB 1.316 16 residues pruned to eliminate duplicates Z: 15 16.335 1.863 0.549 0.916 1.000 0.714 CB 1.068 Z: 43 57.790 2.070 0.979 0.946 1.000 0.524 CB 1.505 43 residues pruned to eliminate duplicates Z: 42 62.632 2.139 1.082 0.951 1.000 0.561 CB 1.514 42 residues pruned to eliminate duplicates Z: 40 51.053 2.042 0.815 0.946 0.974 0.462 CB 1.565 40 residues pruned to eliminate duplicates Z: 64 48.369 2.001 0.633 0.857 0.984 0.841 CB 1.396 47 residues pruned to eliminate duplicates Z: 8 6.022 1.764 0.402 0.867 0.714 0.571 CA 0.942 8 residues pruned to eliminate duplicates Z: 44 50.075 2.062 0.659 0.933 1.000 0.651 CB 1.557 44 residues pruned to eliminate duplicates Z: 44 46.336 2.037 0.588 0.937 1.000 0.674 CB 1.520 44 residues pruned to eliminate duplicates Z: 41 54.597 2.044 1.032 0.943 0.925 0.525 CB 1.556 41 residues pruned to eliminate duplicates Z: 41 41.970 2.024 0.602 0.918 1.000 0.800 CA 1.444 41 residues pruned to eliminate duplicates Z: 11 14.773 1.923 0.778 0.917 1.000 0.600 CB 0.964 11 residues pruned to eliminate duplicates Z: 16 27.522 1.971 0.733 0.928 1.000 1.000 CB 1.457 16 residues pruned to eliminate duplicates Z: 16 30.731 1.946 1.042 0.916 1.000 0.867 CB 1.410 16 residues pruned to eliminate duplicates Z: 44 42.842 2.048 0.478 0.932 1.000 0.837 CA 1.507 44 residues pruned to eliminate duplicates Z: 43 43.502 2.064 0.528 0.932 1.000 0.881 CA 1.487 43 residues pruned to eliminate duplicates Z: 41 46.799 2.049 0.671 0.935 1.000 0.675 CA 1.507 41 residues pruned to eliminate duplicates Z: 41 58.055 2.039 1.054 0.935 1.000 0.325 CA 1.528 41 residues pruned to eliminate duplicates Z: 46 49.403 1.987 0.820 0.943 0.978 0.556 CB 1.443 46 residues pruned to eliminate duplicates Z: 44 43.596 2.030 0.549 0.925 0.977 0.744 CB 1.520 44 residues pruned to eliminate duplicates Z: 41 39.732 1.996 0.572 0.928 1.000 0.800 CA 1.402 41 residues pruned to eliminate duplicates Z: 42 57.295 2.006 1.013 0.948 1.000 0.634 CB 1.531 42 residues pruned to eliminate duplicates Z: 41 46.431 2.041 0.678 0.945 1.000 0.750 CA 1.483 41 residues pruned to eliminate duplicates Z: 64 39.429 1.948 0.408 0.895 0.937 0.810 CB 1.386 64 residues pruned to eliminate duplicates Z: 36 47.451 2.091 0.782 0.943 0.971 0.657 CA 1.536 36 residues pruned to eliminate duplicates Z: 15 14.094 1.897 0.259 0.938 1.000 1.000 CB 1.097 15 residues pruned to eliminate duplicates Z: 25 26.354 1.996 0.295 0.909 1.000 0.875 CA 1.477 25 residues pruned to eliminate duplicates Z: 17 24.145 1.883 0.651 0.914 1.000 0.938 CA 1.373 17 residues pruned to eliminate duplicates Z: 17 12.050 1.795 0.388 0.876 0.938 0.875 CB 0.937 17 residues pruned to eliminate duplicates Z: 17 23.750 1.958 0.528 0.886 1.000 0.875 CB 1.432 17 residues pruned to eliminate duplicates Z: 18 12.055 1.837 0.298 0.891 0.941 0.765 CB 0.937 18 residues pruned to eliminate duplicates Z: 11 14.099 1.855 0.719 0.892 0.900 0.400 CA 1.116 11 residues pruned to eliminate duplicates Z: 42 40.424 1.996 0.524 0.911 1.000 0.829 CA 1.470 42 residues pruned to eliminate duplicates Z: 40 59.207 2.034 1.081 0.946 1.000 0.436 CB 1.549 40 residues pruned to eliminate duplicates Z: 16 25.553 2.000 0.780 0.858 0.933 0.733 CB 1.462 16 residues pruned to eliminate duplicates Z: 17 26.669 1.967 0.730 0.889 1.000 0.750 CB 1.410 17 residues pruned to eliminate duplicates Z: 16 28.758 1.939 0.991 0.928 1.000 0.867 CB 1.348 16 residues pruned to eliminate duplicates Z: 12 11.158 1.836 0.196 0.932 1.000 1.000 CA 1.070 12 residues pruned to eliminate duplicates Z: 41 49.283 2.048 0.755 0.943 0.975 0.575 CA 1.541 41 residues pruned to eliminate duplicates Z: 41 41.039 2.054 0.539 0.929 1.000 0.825 CA 1.437 41 residues pruned to eliminate duplicates Z: 16 31.139 2.016 0.813 0.937 1.000 1.000 CB 1.531 16 residues pruned to eliminate duplicates Z: 41 44.629 2.052 0.670 0.937 0.975 0.775 CA 1.470 41 residues pruned to eliminate duplicates Z: 21 16.956 1.701 0.591 0.810 0.950 0.600 CB 1.125 17 residues pruned to eliminate duplicates Z: 43 33.395 1.945 0.446 0.919 0.976 0.905 CA 1.322 43 residues pruned to eliminate duplicates Z: 15 17.644 1.920 0.665 0.927 1.000 0.571 CB 1.033 15 residues pruned to eliminate duplicates Z: 44 45.011 2.055 0.562 0.948 1.000 0.907 CA 1.476 44 residues pruned to eliminate duplicates Z: 18 21.516 1.900 0.491 0.882 0.941 0.941 CB 1.416 18 residues pruned to eliminate duplicates Z: 43 45.265 2.037 0.696 0.942 0.929 0.595 CB 1.510 43 residues pruned to eliminate duplicates Z: 43 37.092 1.954 0.543 0.923 0.976 0.786 CA 1.367 43 residues pruned to eliminate duplicates Z: 16 26.152 2.020 0.576 0.892 1.000 0.933 CA 1.524 16 residues pruned to eliminate duplicates Z: 14 11.554 1.913 0.373 0.923 0.923 0.692 CB 0.929 14 residues pruned to eliminate duplicates Z: 44 35.739 2.012 0.276 0.942 1.000 0.953 CA 1.471 44 residues pruned to eliminate duplicates Z: 12 17.692 1.931 0.855 0.934 1.000 0.455 CB 1.038 12 residues pruned to eliminate duplicates Z: 41 35.496 2.023 0.441 0.926 0.975 0.825 CA 1.385 41 residues pruned to eliminate duplicates Z: 14 16.929 1.923 0.531 0.911 1.000 0.308 CB 1.130 14 residues pruned to eliminate duplicates Z: 17 14.210 1.796 0.596 0.880 0.875 0.500 CB 1.027 17 residues pruned to eliminate duplicates Z: 26 34.420 1.918 0.838 0.961 1.000 0.520 CA 1.336 26 residues pruned to eliminate duplicates Z: 17 23.466 1.895 0.619 0.916 1.000 0.938 CA 1.350 17 residues pruned to eliminate duplicates Z: 17 27.496 1.902 1.138 0.887 0.938 0.688 CB 1.300 17 residues pruned to eliminate duplicates Z: 43 56.450 2.044 1.026 0.956 1.000 0.476 CB 1.444 43 residues pruned to eliminate duplicates Z: 44 34.024 1.985 0.328 0.932 1.000 0.930 CA 1.374 44 residues pruned to eliminate duplicates Z: 17 16.349 1.874 0.433 0.889 1.000 0.812 CB 1.096 18 residues pruned to eliminate duplicates Z: 40 57.201 2.061 0.978 0.947 1.000 0.513 CA 1.553 40 residues pruned to eliminate duplicates Z: 17 14.090 1.859 0.458 0.887 0.938 0.625 CB 1.000 17 residues pruned to eliminate duplicates Z: 44 46.148 1.998 0.630 0.938 1.000 0.581 CB 1.502 44 residues pruned to eliminate duplicates Z: 44 51.660 2.020 0.891 0.936 0.977 0.419 CB 1.470 44 residues pruned to eliminate duplicates Z: 43 51.138 2.054 0.764 0.939 1.000 0.619 CB 1.514 43 residues pruned to eliminate duplicates Z: 40 53.013 2.042 0.884 0.946 0.974 0.590 CB 1.566 40 residues pruned to eliminate duplicates Z: 80 53.546 2.014 0.673 0.830 0.962 0.810 CB 1.398 80 residues pruned to eliminate duplicates Z: 17 14.802 1.837 0.505 0.847 0.938 0.562 CB 1.060 17 residues pruned to eliminate duplicates Z: 16 22.695 1.895 0.890 0.910 1.000 0.667 CB 1.160 16 residues pruned to eliminate duplicates Z: 42 35.918 1.961 0.524 0.917 0.951 0.854 CA 1.393 42 residues pruned to eliminate duplicates Z: 7 2.530 1.441 0.331 0.217 0.667 0.333 CB 1.126 Z: 44 55.072 2.044 0.849 0.950 1.000 0.698 CB 1.532 44 residues pruned to eliminate duplicates Z: 16 27.230 2.036 0.672 0.868 1.000 0.800 CB 1.510 16 residues pruned to eliminate duplicates Z: 11 19.103 1.994 0.540 0.917 1.000 0.800 CA 1.388 11 residues pruned to eliminate duplicates Z: 11 4.639 1.567 0.368 0.342 0.800 0.200 CB 1.016 11 residues pruned to eliminate duplicates Z: 21 15.958 1.668 0.527 0.831 0.950 0.600 CB 1.108 18 residues pruned to eliminate duplicates Z: 15 22.071 2.041 0.433 0.923 1.000 1.000 CA 1.417 15 residues pruned to eliminate duplicates Z: 17 29.132 1.859 1.014 0.926 1.000 0.438 CB 1.363 17 residues pruned to eliminate duplicates Z: 17 18.700 1.852 0.718 0.866 0.938 0.625 CB 1.148 17 residues pruned to eliminate duplicates Z: 20 26.412 2.006 0.605 0.870 0.947 0.684 CA 1.450 20 residues pruned to eliminate duplicates Z: 40 52.628 2.017 1.110 0.920 0.949 0.385 CB 1.470 40 residues pruned to eliminate duplicates Z: 16 23.939 1.958 0.549 0.926 1.000 1.000 CA 1.429 16 residues pruned to eliminate duplicates Z: 30 26.283 1.879 0.627 0.782 0.966 0.621 CB 1.289 33 residues pruned to eliminate duplicates Z: 16 20.163 1.953 0.431 0.900 0.933 0.933 CA 1.426 16 residues pruned to eliminate duplicates Z: 18 20.133 1.765 0.804 0.922 1.000 0.765 CB 1.078 21 residues pruned to eliminate duplicates Z: 15 19.978 2.003 0.691 0.881 0.857 0.643 CB 1.332 15 residues pruned to eliminate duplicates Z: 29 30.882 1.963 0.714 0.790 1.000 0.821 CA 1.345 34 residues pruned to eliminate duplicates Z: 20 15.689 1.633 0.877 0.807 1.000 0.421 CB 0.898 13 residues pruned to eliminate duplicates 6 1.655 1.279 0.594 0.298 0.600 0.600 CA 0.759 ? Z: 17 17.126 1.801 0.476 0.899 1.000 0.812 CB 1.152 17 residues pruned to eliminate duplicates Z: 45 39.136 2.002 0.418 0.937 0.977 0.841 CA 1.480 45 residues pruned to eliminate duplicates Z: 17 31.586 1.969 0.966 0.899 1.000 0.812 CB 1.458 17 residues pruned to eliminate duplicates Z: 41 37.459 1.948 0.531 0.947 1.000 0.925 CA 1.373 41 residues pruned to eliminate duplicates 6 1.280 1.262 0.568 0.294 0.600 0.200 CB 0.607 ? Z: 16 19.061 1.951 0.341 0.914 1.000 1.000 CA 1.330 16 residues pruned to eliminate duplicates Z: 18 17.173 1.770 0.445 0.899 1.000 0.588 CB 1.165 18 residues pruned to eliminate duplicates Z: 15 18.299 1.888 0.515 0.906 1.000 0.786 CB 1.216 15 residues pruned to eliminate duplicates Z: 16 19.568 1.899 0.602 0.871 0.933 0.667 CB 1.297 16 residues pruned to eliminate duplicates Z: 15 11.721 1.769 0.474 0.809 0.929 0.571 CB 0.988 15 residues pruned to eliminate duplicates Z: 6 4.317 1.778 0.016 0.473 1.000 0.600 CB 1.098 6 residues pruned to eliminate duplicates Z: 15 16.442 1.966 0.126 0.930 1.000 1.000 CB 1.388 15 residues pruned to eliminate duplicates Z: 6 6.315 1.412 0.473 0.624 1.000 0.800 O 1.208 Z: 8 2.942 1.491 0.038 0.513 0.714 0.286 CB 0.993 Z: 12 18.861 1.876 0.844 0.928 1.000 0.727 CA 1.151 12 residues pruned to eliminate duplicates Z: 74 57.644 2.017 0.893 0.840 0.973 0.644 CB 1.356 74 residues pruned to eliminate duplicates Z: 16 22.636 2.002 0.503 0.825 1.000 0.867 CA 1.465 16 residues pruned to eliminate duplicates Z: 20 17.246 1.925 0.250 0.856 0.895 0.737 CA 1.355 20 residues pruned to eliminate duplicates 154 residues left after pruning, divided into chains as follows: A: 41 B: 35 C: 78 CC for partial structure against native data = 50.26 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.374, Connect. = 0.739 for dens.mod. cycle 1 = 0.300, Contrast = 0.418, Connect. = 0.762 for dens.mod. cycle 2 = 0.300, Contrast = 0.484, Connect. = 0.783 for dens.mod. cycle 3 = 0.300, Contrast = 0.487, Connect. = 0.782 for dens.mod. cycle 4 = 0.300, Contrast = 0.493, Connect. = 0.782 for dens.mod. cycle 5 = 0.300, Contrast = 0.497, Connect. = 0.783 for dens.mod. cycle 6 = 0.300, Contrast = 0.500, Connect. = 0.784 for dens.mod. cycle 7 = 0.300, Contrast = 0.504, Connect. = 0.786 for dens.mod. cycle 8 = 0.300, Contrast = 0.506, Connect. = 0.787 for dens.mod. cycle 9 = 0.300, Contrast = 0.509, Connect. = 0.788 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 902 peaks > 0.5 sigma used to seed fragment search Space for about 191 unique residues taking solvent into account 206 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 31.637 2.214 0.651 0.892 1.000 0.800 CB 1.605 B: 43 41.564 2.041 0.559 0.926 0.976 0.667 CA 1.448 C: 43 44.772 2.060 0.634 0.929 0.976 0.810 CA 1.471 43 residues pruned to eliminate duplicates D: 17 34.103 2.156 0.945 0.897 1.000 0.438 CB 1.456 16 residues pruned to eliminate duplicates E: 35 62.847 2.191 1.151 0.947 0.971 0.294 CB 1.628 F: 41 49.750 2.135 0.689 0.938 0.975 0.725 CA 1.556 41 residues pruned to eliminate duplicates G: 42 53.942 2.089 0.882 0.949 0.951 0.585 CA 1.554 41 residues pruned to eliminate duplicates H: 43 48.192 2.143 0.571 0.965 0.976 0.810 CA 1.544 36 residues pruned to eliminate duplicates I: 17 20.234 2.005 0.329 0.918 0.938 0.625 CA 1.428 17 residues pruned to eliminate duplicates J: 37 55.022 2.159 0.957 0.956 0.944 0.528 CA 1.579 39 residues pruned to eliminate duplicates K: 44 47.731 2.046 0.738 0.927 0.977 0.674 CA 1.468 43 residues pruned to eliminate duplicates L: 45 63.538 2.091 1.035 0.944 0.977 0.455 CB 1.595 45 residues pruned to eliminate duplicates M: 35 63.559 2.208 1.128 0.959 0.941 0.441 CB 1.689 35 residues pruned to eliminate duplicates N: 16 34.984 2.213 0.819 0.898 1.000 0.867 CB 1.605 16 residues pruned to eliminate duplicates O: 40 46.091 2.145 0.604 0.940 0.974 0.667 CA 1.529 40 residues pruned to eliminate duplicates P: 42 51.501 2.187 0.656 0.958 0.976 0.732 CA 1.561 42 residues pruned to eliminate duplicates Q: 43 49.767 2.055 0.722 0.944 1.000 0.643 CA 1.503 43 residues pruned to eliminate duplicates R: 17 33.969 2.153 0.860 0.851 1.000 0.750 CB 1.569 17 residues pruned to eliminate duplicates S: 41 41.748 2.140 0.487 0.946 0.975 0.825 CA 1.471 41 residues pruned to eliminate duplicates T: 24 43.130 2.104 0.924 0.933 0.957 0.522 CA 1.620 23 residues pruned to eliminate duplicates U: 43 48.537 2.037 0.721 0.935 1.000 0.738 CA 1.488 43 residues pruned to eliminate duplicates V: 43 68.278 2.150 1.081 0.956 1.000 0.452 CB 1.617 41 residues pruned to eliminate duplicates W: 45 60.949 2.119 0.927 0.941 0.977 0.364 CB 1.598 45 residues pruned to eliminate duplicates X: 42 49.544 2.184 0.602 0.948 0.976 0.780 CA 1.565 42 residues pruned to eliminate duplicates Y: 37 42.083 2.149 0.616 0.932 0.917 0.722 CA 1.540 37 residues pruned to eliminate duplicates Z: 41 65.176 2.140 1.054 0.954 0.975 0.400 CB 1.653 44 residues pruned to eliminate duplicates Z: 40 45.869 2.148 0.584 0.964 0.974 0.667 CA 1.513 40 residues pruned to eliminate duplicates Z: 17 33.124 2.133 0.803 0.867 1.000 0.750 CB 1.576 17 residues pruned to eliminate duplicates Z: 16 29.209 2.051 0.810 0.915 0.933 0.800 CB 1.538 Z: 42 58.626 2.181 0.834 0.951 0.976 0.439 CB 1.618 42 residues pruned to eliminate duplicates Z: 43 44.303 2.130 0.491 0.961 0.952 0.714 CA 1.547 43 residues pruned to eliminate duplicates Z: 41 42.396 2.130 0.525 0.935 0.975 0.825 CA 1.475 41 residues pruned to eliminate duplicates Z: 40 64.644 2.134 1.028 0.958 1.000 0.436 CA 1.640 40 residues pruned to eliminate duplicates Z: 16 27.893 2.039 0.857 0.906 0.933 0.733 CB 1.450 16 residues pruned to eliminate duplicates Z: 43 45.014 2.077 0.640 0.942 0.976 0.929 CA 1.449 41 residues pruned to eliminate duplicates Z: 41 59.825 2.133 0.979 0.951 0.975 0.475 CB 1.584 43 residues pruned to eliminate duplicates Z: 41 51.488 2.113 0.765 0.945 0.975 0.650 CA 1.549 41 residues pruned to eliminate duplicates Z: 44 38.305 2.053 0.466 0.929 1.000 0.791 CA 1.358 44 residues pruned to eliminate duplicates Z: 16 25.719 2.212 0.330 0.872 1.000 0.867 CB 1.646 16 residues pruned to eliminate duplicates Z: 35 62.296 2.185 1.108 0.953 0.971 0.441 CB 1.645 35 residues pruned to eliminate duplicates Z: 17 30.138 2.162 0.656 0.874 1.000 0.875 CB 1.531 17 residues pruned to eliminate duplicates Z: 39 40.564 2.067 0.612 0.945 0.921 0.816 CA 1.484 39 residues pruned to eliminate duplicates Z: 44 64.751 2.140 1.019 0.930 0.977 0.488 CB 1.637 44 residues pruned to eliminate duplicates Z: 27 33.742 2.212 0.423 0.929 0.962 0.808 CA 1.530 27 residues pruned to eliminate duplicates Z: 41 56.061 2.121 0.906 0.942 0.950 0.450 CA 1.601 41 residues pruned to eliminate duplicates Z: 45 36.214 2.074 0.361 0.932 1.000 0.909 CA 1.351 45 residues pruned to eliminate duplicates Z: 45 40.294 2.022 0.475 0.936 1.000 0.727 CA 1.418 45 residues pruned to eliminate duplicates Z: 27 31.472 2.190 0.378 0.968 0.962 0.962 CA 1.448 27 residues pruned to eliminate duplicates Z: 39 48.755 2.121 0.672 0.949 0.974 0.737 CA 1.580 39 residues pruned to eliminate duplicates Z: 43 57.814 2.061 0.964 0.941 0.976 0.595 CA 1.567 43 residues pruned to eliminate duplicates Z: 42 49.897 2.168 0.640 0.960 0.976 0.659 CA 1.538 42 residues pruned to eliminate duplicates Z: 43 53.324 2.139 0.888 0.944 0.881 0.310 CB 1.602 43 residues pruned to eliminate duplicates Z: 16 25.601 2.043 0.585 0.922 1.000 0.667 CB 1.435 16 residues pruned to eliminate duplicates Z: 44 50.585 2.100 0.705 0.952 1.000 0.651 CA 1.483 44 residues pruned to eliminate duplicates Z: 44 53.042 2.110 0.726 0.942 1.000 0.581 CA 1.540 44 residues pruned to eliminate duplicates Z: 16 29.968 2.051 0.812 0.931 1.000 0.800 CB 1.456 16 residues pruned to eliminate duplicates Z: 17 27.194 1.970 0.756 0.919 1.000 0.750 CB 1.385 16 residues pruned to eliminate duplicates Z: 16 31.877 2.197 0.607 0.898 1.000 0.800 CB 1.668 16 residues pruned to eliminate duplicates Z: 35 35.195 2.026 0.515 0.903 0.971 0.853 CA 1.444 35 residues pruned to eliminate duplicates Z: 17 24.396 2.142 0.314 0.913 1.000 1.000 CB 1.534 17 residues pruned to eliminate duplicates Z: 38 52.642 2.144 0.829 0.960 0.973 0.486 CA 1.554 38 residues pruned to eliminate duplicates Z: 44 42.516 2.104 0.496 0.931 0.977 0.721 CA 1.474 44 residues pruned to eliminate duplicates Z: 44 61.346 2.115 1.013 0.939 0.977 0.326 CB 1.563 44 residues pruned to eliminate duplicates Z: 43 45.173 2.042 0.686 0.944 0.976 0.762 CA 1.436 41 residues pruned to eliminate duplicates Z: 42 59.441 2.075 1.027 0.943 0.976 0.463 CA 1.568 43 residues pruned to eliminate duplicates Z: 45 35.493 2.059 0.320 0.910 1.000 0.886 CA 1.397 45 residues pruned to eliminate duplicates Z: 43 35.016 2.046 0.379 0.948 0.976 0.881 CA 1.355 43 residues pruned to eliminate duplicates Z: 42 45.178 2.074 0.662 0.945 0.951 0.683 CA 1.489 42 residues pruned to eliminate duplicates Z: 17 23.389 2.129 0.324 0.881 1.000 0.938 CB 1.503 17 residues pruned to eliminate duplicates Z: 44 52.728 2.111 0.814 0.931 0.930 0.512 CB 1.578 44 residues pruned to eliminate duplicates Z: 41 59.619 2.125 0.895 0.951 0.975 0.400 CA 1.654 41 residues pruned to eliminate duplicates Z: 43 60.877 2.063 1.043 0.947 0.976 0.476 CA 1.578 43 residues pruned to eliminate duplicates Z: 41 52.467 2.131 0.759 0.945 0.975 0.600 CA 1.571 41 residues pruned to eliminate duplicates Z: 42 44.881 2.057 0.599 0.956 1.000 0.659 CA 1.463 42 residues pruned to eliminate duplicates Z: 39 44.084 2.144 0.555 0.948 0.974 0.763 CA 1.522 39 residues pruned to eliminate duplicates Z: 17 34.594 2.093 1.009 0.911 1.000 0.625 CB 1.457 17 residues pruned to eliminate duplicates Z: 17 24.433 1.974 0.708 0.899 0.938 0.625 CA 1.381 17 residues pruned to eliminate duplicates Z: 25 32.885 2.081 0.613 0.927 0.958 0.667 CA 1.462 25 residues pruned to eliminate duplicates Z: 41 63.274 2.133 1.032 0.937 0.975 0.375 CA 1.647 41 residues pruned to eliminate duplicates Z: 16 29.413 2.053 0.869 0.908 0.933 0.800 CB 1.506 17 residues pruned to eliminate duplicates Z: 16 31.349 2.068 0.874 0.937 1.000 0.933 CB 1.453 16 residues pruned to eliminate duplicates Z: 35 48.361 2.032 0.955 0.917 0.971 0.441 CB 1.518 35 residues pruned to eliminate duplicates Z: 43 43.728 2.048 0.582 0.934 1.000 0.810 CA 1.452 43 residues pruned to eliminate duplicates Z: 42 57.728 2.182 0.795 0.959 0.976 0.610 CA 1.617 42 residues pruned to eliminate duplicates Z: 28 35.791 2.125 0.576 0.901 0.963 0.778 CA 1.525 28 residues pruned to eliminate duplicates Z: 84 66.069 2.121 0.668 0.833 1.000 0.783 CB 1.538 67 residues pruned to eliminate duplicates Z: 33 39.806 2.159 0.533 0.939 0.969 0.906 CA 1.525 33 residues pruned to eliminate duplicates Z: 18 31.877 2.122 0.863 0.940 0.941 0.588 CB 1.444 18 residues pruned to eliminate duplicates Z: 45 45.626 2.046 0.580 0.952 1.000 0.795 CA 1.465 45 residues pruned to eliminate duplicates Z: 17 29.113 2.120 0.803 0.848 1.000 0.688 CB 1.412 17 residues pruned to eliminate duplicates Z: 39 44.790 2.080 0.651 0.919 1.000 0.632 CA 1.491 39 residues pruned to eliminate duplicates Z: 42 47.766 2.182 0.583 0.942 0.951 0.707 CA 1.575 42 residues pruned to eliminate duplicates Z: 41 47.293 2.129 0.637 0.942 0.975 0.750 CA 1.527 41 residues pruned to eliminate duplicates Z: 42 54.849 2.164 0.775 0.956 0.976 0.634 CA 1.569 42 residues pruned to eliminate duplicates Z: 17 19.471 2.042 0.299 0.819 0.938 0.750 CB 1.485 17 residues pruned to eliminate duplicates Z: 43 54.471 2.069 0.884 0.947 0.976 0.619 CA 1.526 43 residues pruned to eliminate duplicates Z: 15 22.163 2.219 0.122 0.891 1.000 1.000 CA 1.709 15 residues pruned to eliminate duplicates Z: 16 27.688 2.044 0.634 0.922 1.000 0.800 CB 1.505 16 residues pruned to eliminate duplicates Z: 16 30.622 2.042 0.804 0.934 1.000 0.933 CB 1.497 16 residues pruned to eliminate duplicates Z: 18 20.915 1.884 0.601 0.926 0.941 0.706 CB 1.252 Z: 17 23.542 1.916 0.750 0.895 0.938 0.500 CB 1.343 17 residues pruned to eliminate duplicates Z: 83 60.534 2.118 0.619 0.815 1.000 0.793 CA 1.482 83 residues pruned to eliminate duplicates Z: 34 28.956 1.836 0.824 0.839 0.939 0.636 CB 1.197 35 residues pruned to eliminate duplicates Z: 30 29.270 1.932 0.707 0.831 0.966 0.621 CB 1.283 30 residues pruned to eliminate duplicates Z: 10 16.299 2.063 0.413 0.925 1.000 0.667 CB 1.308 10 residues pruned to eliminate duplicates Z: 25 41.026 2.187 0.806 0.946 1.000 0.583 CA 1.466 25 residues pruned to eliminate duplicates Z: 18 19.623 1.917 0.728 0.900 0.882 0.765 CB 1.163 18 residues pruned to eliminate duplicates Z: 26 32.003 2.151 0.431 0.930 1.000 1.000 CA 1.454 26 residues pruned to eliminate duplicates Z: 14 19.193 1.997 0.583 0.935 1.000 0.769 CB 1.173 14 residues pruned to eliminate duplicates Z: 41 53.015 2.135 0.821 0.949 0.950 0.575 CA 1.566 41 residues pruned to eliminate duplicates Z: 17 33.532 2.140 0.964 0.879 1.000 0.812 CB 1.446 17 residues pruned to eliminate duplicates Z: 39 37.213 2.040 0.741 0.780 0.947 0.737 CB 1.402 39 residues pruned to eliminate duplicates Z: 43 50.104 2.025 0.843 0.940 0.976 0.738 CA 1.473 43 residues pruned to eliminate duplicates Z: 44 51.276 2.064 0.794 0.930 0.977 0.605 CA 1.512 44 residues pruned to eliminate duplicates Z: 17 25.755 1.986 0.807 0.864 0.938 0.750 CB 1.404 17 residues pruned to eliminate duplicates Z: 19 17.554 1.859 0.421 0.887 0.944 0.889 CB 1.195 19 residues pruned to eliminate duplicates Z: 17 25.599 2.083 0.414 0.883 1.000 0.875 CB 1.572 17 residues pruned to eliminate duplicates Z: 14 15.911 1.995 0.409 0.916 1.000 0.846 CB 1.108 14 residues pruned to eliminate duplicates Z: 17 16.409 1.818 0.654 0.850 1.000 0.688 CB 1.011 17 residues pruned to eliminate duplicates Z: 43 38.489 2.147 0.318 0.943 1.000 0.976 CA 1.454 43 residues pruned to eliminate duplicates Z: 42 46.768 2.076 0.714 0.944 0.976 0.707 CA 1.457 42 residues pruned to eliminate duplicates Z: 41 54.689 2.132 0.812 0.950 0.975 0.575 CA 1.583 41 residues pruned to eliminate duplicates Z: 18 17.925 1.944 0.838 0.905 0.824 0.471 CB 1.052 18 residues pruned to eliminate duplicates Z: 41 53.726 2.100 0.851 0.949 1.000 0.725 CA 1.509 41 residues pruned to eliminate duplicates Z: 33 52.576 2.197 1.001 0.947 0.906 0.375 CB 1.612 33 residues pruned to eliminate duplicates Z: 19 16.892 1.925 0.429 0.874 0.944 0.833 CB 1.116 19 residues pruned to eliminate duplicates Z: 38 62.525 2.167 1.047 0.971 0.946 0.459 CB 1.665 39 residues pruned to eliminate duplicates Z: 43 56.298 2.029 0.996 0.945 0.952 0.333 CB 1.559 43 residues pruned to eliminate duplicates Z: 16 20.462 2.018 0.272 0.922 1.000 0.933 CB 1.448 16 residues pruned to eliminate duplicates Z: 17 19.368 1.882 0.510 0.857 1.000 0.688 CB 1.256 17 residues pruned to eliminate duplicates Z: 15 22.833 1.981 0.767 0.934 1.000 0.857 CB 1.215 15 residues pruned to eliminate duplicates Z: 18 15.581 1.911 0.479 0.872 0.882 0.529 CB 1.105 18 residues pruned to eliminate duplicates Z: 39 40.980 2.050 0.627 0.945 0.947 0.711 CA 1.457 39 residues pruned to eliminate duplicates Z: 44 40.353 2.101 0.452 0.936 1.000 0.837 CA 1.405 44 residues pruned to eliminate duplicates Z: 15 14.204 1.809 0.836 0.776 0.786 0.500 CA 1.140 14 residues pruned to eliminate duplicates Z: 17 22.753 1.976 0.419 0.920 1.000 1.000 CA 1.429 17 residues pruned to eliminate duplicates Z: 43 39.703 2.119 0.349 0.940 1.000 0.929 CA 1.488 43 residues pruned to eliminate duplicates Z: 17 16.917 1.876 0.501 0.886 1.000 0.375 CB 1.084 17 residues pruned to eliminate duplicates Z: 18 16.791 1.941 0.349 0.889 0.941 0.765 CB 1.189 18 residues pruned to eliminate duplicates Z: 19 18.511 1.841 0.655 0.847 0.944 0.611 CB 1.126 19 residues pruned to eliminate duplicates Z: 17 16.202 1.928 0.284 0.876 1.000 0.750 CB 1.189 17 residues pruned to eliminate duplicates Z: 33 41.798 2.103 0.695 0.915 0.969 0.688 CA 1.512 33 residues pruned to eliminate duplicates Z: 15 14.927 1.988 0.176 0.918 1.000 0.929 CB 1.204 15 residues pruned to eliminate duplicates Z: 15 19.175 1.961 0.643 0.922 1.000 0.643 CB 1.119 15 residues pruned to eliminate duplicates Z: 16 30.284 2.041 0.871 0.924 1.000 0.733 CA 1.438 16 residues pruned to eliminate duplicates Z: 19 19.300 1.880 0.668 0.814 0.944 0.500 CB 1.169 19 residues pruned to eliminate duplicates Z: 17 22.926 2.077 0.453 0.855 0.938 0.750 CB 1.495 17 residues pruned to eliminate duplicates Z: 17 38.010 2.127 1.020 0.892 1.000 0.625 CB 1.589 17 residues pruned to eliminate duplicates Z: 17 31.381 2.132 0.689 0.876 1.000 0.812 CB 1.584 17 residues pruned to eliminate duplicates Z: 20 16.276 1.816 0.691 0.841 0.842 0.632 CB 1.077 20 residues pruned to eliminate duplicates Z: 16 26.498 2.148 0.639 0.860 0.933 0.667 CB 1.532 16 residues pruned to eliminate duplicates Z: 27 28.998 2.030 0.404 0.932 1.000 0.885 CA 1.394 27 residues pruned to eliminate duplicates Z: 15 23.001 1.980 0.717 0.925 1.000 0.857 CB 1.269 15 residues pruned to eliminate duplicates Z: 17 14.318 1.854 0.319 0.839 0.938 0.625 CB 1.166 17 residues pruned to eliminate duplicates Z: 42 37.482 2.157 0.285 0.945 0.976 0.976 CA 1.498 42 residues pruned to eliminate duplicates Z: 37 48.062 2.117 0.838 0.903 0.944 0.639 CA 1.554 37 residues pruned to eliminate duplicates Z: 44 36.389 2.019 0.439 0.933 1.000 0.860 CA 1.332 44 residues pruned to eliminate duplicates Z: 43 40.601 2.061 0.560 0.943 0.952 0.738 CA 1.418 43 residues pruned to eliminate duplicates Z: 19 16.296 1.866 0.286 0.856 0.944 0.778 CB 1.250 19 residues pruned to eliminate duplicates Z: 41 51.706 2.154 0.744 0.948 0.950 0.425 CB 1.582 41 residues pruned to eliminate duplicates Z: 18 21.394 1.885 0.904 0.788 0.882 0.529 CB 1.272 20 residues pruned to eliminate duplicates Z: 20 20.029 1.798 0.668 0.878 1.000 0.737 CA 1.111 20 residues pruned to eliminate duplicates Z: 15 21.653 2.013 0.634 0.901 1.000 0.714 CB 1.257 15 residues pruned to eliminate duplicates Z: 38 60.350 2.134 0.983 0.959 1.000 0.459 CA 1.608 42 residues pruned to eliminate duplicates Z: 42 38.170 2.136 0.380 0.940 1.000 0.927 CA 1.404 42 residues pruned to eliminate duplicates Z: 18 18.707 1.884 0.465 0.867 0.941 0.824 CB 1.277 18 residues pruned to eliminate duplicates Z: 15 16.958 1.914 0.395 0.894 1.000 0.857 CA 1.218 15 residues pruned to eliminate duplicates Z: 20 15.290 1.849 0.476 0.836 0.895 0.526 CB 1.075 20 residues pruned to eliminate duplicates Z: 18 17.386 1.852 0.550 0.875 0.941 0.824 CB 1.135 18 residues pruned to eliminate duplicates Z: 20 17.008 1.818 0.559 0.788 0.842 0.632 CB 1.270 20 residues pruned to eliminate duplicates Z: 44 57.910 2.110 0.874 0.943 1.000 0.512 CA 1.547 44 residues pruned to eliminate duplicates Z: 14 19.667 2.029 0.581 0.910 1.000 0.692 CB 1.206 14 residues pruned to eliminate duplicates Z: 17 26.387 1.973 0.669 0.921 1.000 0.938 CA 1.410 17 residues pruned to eliminate duplicates Z: 43 37.259 2.037 0.421 0.917 0.976 0.833 CA 1.436 43 residues pruned to eliminate duplicates Z: 16 13.281 1.893 0.042 0.910 1.000 0.933 CB 1.233 15 residues pruned to eliminate duplicates Z: 18 20.113 1.875 0.694 0.870 1.000 0.529 CB 1.121 18 residues pruned to eliminate duplicates Z: 8 2.122 1.311 0.561 0.396 0.714 0.571 N 0.612 Z: 44 58.116 2.112 1.026 0.947 0.930 0.372 CB 1.538 44 residues pruned to eliminate duplicates Z: 34 30.857 1.960 0.452 0.870 0.970 0.818 CA 1.421 34 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 44 46.074 2.095 0.651 0.882 0.977 0.651 CA 1.505 44 residues pruned to eliminate duplicates Z: 42 44.105 2.142 0.532 0.918 1.000 0.854 CA 1.481 42 residues pruned to eliminate duplicates Z: 46 37.996 2.022 0.486 0.861 0.978 0.778 CA 1.416 46 residues pruned to eliminate duplicates Z: 45 48.467 2.092 0.689 0.867 1.000 0.727 CA 1.512 45 residues pruned to eliminate duplicates Z: 42 45.599 2.149 0.543 0.926 1.000 0.756 CA 1.506 42 residues pruned to eliminate duplicates Z: 42 52.280 2.154 0.736 0.929 1.000 0.756 CA 1.528 42 residues pruned to eliminate duplicates Z: 44 43.872 2.078 0.649 0.878 0.977 0.791 CA 1.450 44 residues pruned to eliminate duplicates Z: 76 64.497 2.086 0.775 0.851 0.987 0.760 CB 1.509 70 residues pruned to eliminate duplicates Z: 40 47.997 2.164 0.635 0.953 0.974 0.769 CA 1.535 40 residues pruned to eliminate duplicates Z: 45 49.684 2.077 0.766 0.880 0.977 0.727 CA 1.514 45 residues pruned to eliminate duplicates Z: 43 49.854 2.104 0.704 0.907 1.000 0.714 CA 1.526 43 residues pruned to eliminate duplicates Z: 50 51.360 2.034 0.763 0.841 1.000 0.714 CA 1.525 50 residues pruned to eliminate duplicates Z: 37 58.628 2.194 0.887 0.962 1.000 0.778 CA 1.614 37 residues pruned to eliminate duplicates Z: 48 42.945 2.017 0.722 0.839 0.936 0.660 CA 1.439 48 residues pruned to eliminate duplicates Z: 42 56.515 2.155 0.804 0.935 1.000 0.707 CA 1.583 42 residues pruned to eliminate duplicates Z: 41 53.750 2.153 0.740 0.937 1.000 0.725 CA 1.579 41 residues pruned to eliminate duplicates Z: 43 52.412 2.120 0.797 0.898 0.976 0.619 CA 1.555 43 residues pruned to eliminate duplicates Z: 38 49.210 2.148 0.769 0.926 1.000 0.649 CA 1.493 38 residues pruned to eliminate duplicates Z: 39 52.028 2.137 0.853 0.927 0.974 0.553 CA 1.534 39 residues pruned to eliminate duplicates Z: 44 58.792 2.100 0.898 0.892 1.000 0.535 CB 1.617 44 residues pruned to eliminate duplicates Z: 40 54.588 2.108 0.845 0.881 1.000 0.487 CA 1.627 40 residues pruned to eliminate duplicates Z: 77 68.092 2.072 0.864 0.838 1.000 0.618 CB 1.511 76 residues pruned to eliminate duplicates Z: 43 50.285 2.086 0.777 0.935 0.952 0.667 CA 1.532 43 residues pruned to eliminate duplicates Z: 45 51.154 2.036 0.883 0.861 0.977 0.523 CB 1.513 45 residues pruned to eliminate duplicates Z: 76 67.448 2.066 0.932 0.857 0.987 0.627 CB 1.458 77 residues pruned to eliminate duplicates Z: 41 58.685 2.128 0.909 0.948 0.975 0.425 CB 1.618 41 residues pruned to eliminate duplicates Z: 46 55.364 2.074 1.000 0.861 0.956 0.467 CB 1.530 46 residues pruned to eliminate duplicates Z: 42 55.983 2.101 0.936 0.934 0.951 0.439 CA 1.576 41 residues pruned to eliminate duplicates Z: 43 59.897 2.069 1.016 0.919 1.000 0.357 CB 1.561 43 residues pruned to eliminate duplicates Z: 40 57.548 2.076 1.043 0.899 0.974 0.513 CA 1.594 40 residues pruned to eliminate duplicates Z: 38 59.710 2.145 0.967 0.931 1.000 0.541 CA 1.627 38 residues pruned to eliminate duplicates Z: 40 61.104 2.132 1.006 0.883 1.000 0.538 CA 1.654 41 residues pruned to eliminate duplicates Z: 41 63.532 2.140 1.061 0.962 0.950 0.450 CA 1.641 41 residues pruned to eliminate duplicates Z: 43 56.551 2.095 0.931 0.901 0.976 0.357 CA 1.577 43 residues pruned to eliminate duplicates Z: 42 64.176 2.139 1.048 0.917 1.000 0.439 CA 1.615 42 residues pruned to eliminate duplicates Z: 79 61.973 2.027 0.894 0.819 0.962 0.538 CB 1.441 79 residues pruned to eliminate duplicates Z: 39 49.326 2.092 0.838 0.858 0.974 0.474 CB 1.574 39 residues pruned to eliminate duplicates Z: 41 64.158 2.155 1.105 0.934 0.975 0.300 CB 1.599 41 residues pruned to eliminate duplicates Z: 43 60.968 2.057 0.996 0.945 1.000 0.310 CA 1.586 43 residues pruned to eliminate duplicates Z: 77 59.174 2.057 0.636 0.858 0.974 0.789 CA 1.525 77 residues pruned to eliminate duplicates Z: 35 32.196 2.007 0.599 0.796 0.971 0.706 CB 1.368 35 residues pruned to eliminate duplicates Z: 16 27.367 2.062 0.783 0.891 0.933 0.733 CA 1.480 16 residues pruned to eliminate duplicates Z: 17 23.915 2.005 0.588 0.875 0.938 0.750 CB 1.457 17 residues pruned to eliminate duplicates Z: 77 58.002 2.066 0.638 0.846 0.987 0.724 CA 1.480 77 residues pruned to eliminate duplicates Z: 38 29.862 1.962 0.511 0.733 0.973 0.757 CB 1.380 38 residues pruned to eliminate duplicates Z: 37 29.668 1.954 0.634 0.725 0.972 0.778 CB 1.301 37 residues pruned to eliminate duplicates Z: 36 28.870 1.966 0.526 0.759 0.971 0.714 CB 1.329 36 residues pruned to eliminate duplicates Z: 38 30.910 1.962 0.529 0.742 0.973 0.676 CB 1.401 38 residues pruned to eliminate duplicates Z: 36 31.054 1.969 0.555 0.771 1.000 0.743 CB 1.349 36 residues pruned to eliminate duplicates Z: 35 29.311 2.001 0.563 0.772 0.912 0.765 CB 1.386 35 residues pruned to eliminate duplicates Z: 27 31.848 2.082 0.689 0.795 0.962 0.769 CB 1.426 27 residues pruned to eliminate duplicates Z: 36 33.104 1.983 0.729 0.745 0.943 0.829 CB 1.390 36 residues pruned to eliminate duplicates Z: 36 32.808 1.982 0.708 0.756 0.971 0.743 CB 1.342 36 residues pruned to eliminate duplicates Z: 37 31.954 1.978 0.679 0.726 0.972 0.667 CB 1.346 37 residues pruned to eliminate duplicates Z: 28 34.226 2.075 0.781 0.786 1.000 0.778 CB 1.386 28 residues pruned to eliminate duplicates Z: 39 30.622 1.910 0.664 0.713 0.947 0.737 CB 1.360 39 residues pruned to eliminate duplicates Z: 34 32.335 2.019 0.599 0.783 1.000 0.697 CB 1.358 34 residues pruned to eliminate duplicates Z: 37 31.917 1.970 0.665 0.808 0.917 0.750 CB 1.352 37 residues pruned to eliminate duplicates Z: 38 27.977 1.958 0.591 0.709 0.919 0.703 CB 1.329 38 residues pruned to eliminate duplicates Z: 78 58.501 2.047 0.700 0.818 0.961 0.675 CA 1.514 78 residues pruned to eliminate duplicates Z: 36 34.918 1.981 0.768 0.764 1.000 0.571 CB 1.333 36 residues pruned to eliminate duplicates Z: 35 34.327 2.002 0.704 0.778 1.000 0.618 CB 1.350 35 residues pruned to eliminate duplicates Z: 37 33.229 1.931 0.797 0.713 1.000 0.639 CB 1.316 37 residues pruned to eliminate duplicates Z: 39 31.515 1.938 0.690 0.725 0.974 0.526 CB 1.309 39 residues pruned to eliminate duplicates Z: 31 35.188 2.052 0.831 0.795 1.000 0.367 CB 1.321 31 residues pruned to eliminate duplicates Z: 75 52.903 2.056 0.666 0.813 0.919 0.716 CA 1.488 75 residues pruned to eliminate duplicates Z: 77 61.116 2.074 0.704 0.840 0.987 0.750 CA 1.500 77 residues pruned to eliminate duplicates Z: 77 57.311 2.085 0.658 0.815 0.961 0.750 CA 1.506 77 residues pruned to eliminate duplicates Z: 76 58.266 2.077 0.656 0.846 0.987 0.773 CA 1.473 76 residues pruned to eliminate duplicates Z: 6 4.429 1.734 -0.014 0.757 0.800 0.800 CB 1.152 6 residues pruned to eliminate duplicates Z: 77 51.742 2.055 0.476 0.848 0.987 0.842 CA 1.471 77 residues pruned to eliminate duplicates Z: 85 60.983 2.103 0.637 0.812 0.952 0.786 CA 1.546 85 residues pruned to eliminate duplicates Z: 32 38.592 2.153 0.630 0.818 1.000 0.839 CB 1.498 32 residues pruned to eliminate duplicates Z: 17 28.816 2.174 0.567 0.849 1.000 0.750 CB 1.567 17 residues pruned to eliminate duplicates Z: 17 28.843 2.132 0.617 0.865 1.000 0.812 CB 1.531 17 residues pruned to eliminate duplicates Z: 68 56.596 2.146 0.608 0.844 0.970 0.806 CB 1.536 68 residues pruned to eliminate duplicates Z: 81 54.749 2.102 0.541 0.819 0.963 0.788 CA 1.489 81 residues pruned to eliminate duplicates Z: 32 38.316 2.157 0.631 0.818 1.000 0.806 CB 1.484 32 residues pruned to eliminate duplicates Z: 33 37.360 2.101 0.735 0.797 0.969 0.750 CB 1.442 33 residues pruned to eliminate duplicates Z: 33 37.812 2.098 0.699 0.798 1.000 0.844 CB 1.445 33 residues pruned to eliminate duplicates Z: 32 38.783 2.144 0.706 0.823 1.000 0.677 CB 1.438 32 residues pruned to eliminate duplicates Z: 34 33.650 2.105 0.542 0.782 0.970 0.758 CB 1.452 34 residues pruned to eliminate duplicates Z: 33 34.676 2.120 0.692 0.784 0.938 0.750 CB 1.419 33 residues pruned to eliminate duplicates Z: 34 33.456 2.065 0.736 0.757 0.939 0.636 CB 1.376 34 residues pruned to eliminate duplicates Z: 85 61.546 2.117 0.634 0.810 0.952 0.762 CB 1.556 85 residues pruned to eliminate duplicates Z: 34 38.544 2.083 0.784 0.784 0.970 0.758 CB 1.451 34 residues pruned to eliminate duplicates Z: 35 36.052 2.067 0.816 0.738 0.941 0.529 CB 1.413 35 residues pruned to eliminate duplicates Z: 79 62.430 2.156 0.630 0.845 0.962 0.782 CB 1.554 79 residues pruned to eliminate duplicates Z: 79 60.419 2.149 0.605 0.829 0.962 0.821 CB 1.552 79 residues pruned to eliminate duplicates Z: 15 19.302 1.966 0.527 0.915 1.000 0.857 CB 1.214 15 residues pruned to eliminate duplicates Z: 78 63.890 2.168 0.662 0.860 0.948 0.740 CB 1.567 78 residues pruned to eliminate duplicates Z: 33 39.610 2.086 0.856 0.796 1.000 0.750 CB 1.396 33 residues pruned to eliminate duplicates Z: 35 33.326 2.059 0.713 0.773 0.941 0.765 CB 1.353 35 residues pruned to eliminate duplicates Z: 65 47.446 2.094 0.517 0.829 0.922 0.703 CA 1.523 65 residues pruned to eliminate duplicates Z: 64 54.854 2.109 0.659 0.855 0.984 0.810 CA 1.480 64 residues pruned to eliminate duplicates Z: 86 59.230 2.086 0.623 0.806 0.953 0.718 CA 1.525 86 residues pruned to eliminate duplicates Z: 69 52.654 2.121 0.581 0.820 0.971 0.794 CA 1.487 69 residues pruned to eliminate duplicates Z: 78 61.272 2.143 0.602 0.859 0.987 0.779 CA 1.516 78 residues pruned to eliminate duplicates Z: 79 59.650 2.142 0.608 0.844 0.949 0.808 CA 1.538 79 residues pruned to eliminate duplicates Z: 85 62.350 2.098 0.721 0.808 0.952 0.679 CB 1.513 85 residues pruned to eliminate duplicates Z: 79 65.212 2.137 0.682 0.845 1.000 0.744 CA 1.528 79 residues pruned to eliminate duplicates Z: 78 64.119 2.118 0.808 0.779 0.987 0.701 CB 1.511 78 residues pruned to eliminate duplicates Z: 66 53.279 2.116 0.599 0.817 0.985 0.877 CB 1.506 66 residues pruned to eliminate duplicates Z: 78 58.436 2.137 0.555 0.863 0.974 0.883 CA 1.510 78 residues pruned to eliminate duplicates Z: 86 59.809 2.084 0.617 0.807 0.976 0.788 CA 1.508 86 residues pruned to eliminate duplicates Z: 85 64.910 2.109 0.724 0.828 0.964 0.738 CA 1.522 85 residues pruned to eliminate duplicates Z: 47 50.194 2.166 0.621 0.881 0.978 0.870 CA 1.561 47 residues pruned to eliminate duplicates Z: 80 64.101 2.132 0.636 0.847 0.987 0.797 CB 1.555 80 residues pruned to eliminate duplicates Z: 81 58.492 2.093 0.606 0.821 0.975 0.762 CA 1.510 81 residues pruned to eliminate duplicates Z: 78 70.725 2.170 0.763 0.866 0.987 0.753 CA 1.562 78 residues pruned to eliminate duplicates Z: 78 63.019 2.155 0.618 0.853 0.987 0.740 CA 1.542 78 residues pruned to eliminate duplicates Z: 78 65.474 2.162 0.677 0.866 0.974 0.831 CA 1.548 78 residues pruned to eliminate duplicates Z: 63 56.540 2.106 0.698 0.865 0.984 0.661 CA 1.496 63 residues pruned to eliminate duplicates Z: 67 60.025 2.154 0.665 0.859 0.985 0.848 CB 1.539 67 residues pruned to eliminate duplicates Z: 53 51.052 2.111 0.618 0.831 0.981 0.692 CA 1.587 53 residues pruned to eliminate duplicates Z: 79 68.712 2.140 0.729 0.848 1.000 0.667 CB 1.560 79 residues pruned to eliminate duplicates Z: 79 67.452 2.144 0.730 0.849 0.974 0.692 CB 1.567 79 residues pruned to eliminate duplicates Z: 86 65.672 2.083 0.775 0.825 0.976 0.718 CB 1.489 162 residues pruned to eliminate duplicates Z: 30 38.235 2.088 0.760 0.912 0.931 0.655 CA 1.470 30 residues pruned to eliminate duplicates Z: 79 73.957 2.140 0.860 0.858 0.987 0.615 CB 1.569 79 residues pruned to eliminate duplicates Z: 64 68.170 2.161 0.896 0.867 1.000 0.651 CB 1.534 64 residues pruned to eliminate duplicates Z: 81 67.939 2.126 0.797 0.833 0.963 0.637 CB 1.550 81 residues pruned to eliminate duplicates Z: 64 55.683 2.091 0.689 0.869 0.968 0.635 CA 1.499 64 residues pruned to eliminate duplicates Z: 79 71.628 2.135 0.854 0.851 0.974 0.590 CB 1.556 79 residues pruned to eliminate duplicates Z: 80 66.613 2.123 0.831 0.837 0.949 0.684 CB 1.519 80 residues pruned to eliminate duplicates Z: 81 67.053 2.105 0.823 0.836 0.988 0.675 CB 1.481 81 residues pruned to eliminate duplicates Z: 78 70.969 2.155 0.815 0.871 0.961 0.623 CB 1.570 78 residues pruned to eliminate duplicates Z: 78 74.117 2.151 0.879 0.861 0.987 0.623 CB 1.555 78 residues pruned to eliminate duplicates Z: 63 59.529 2.094 0.774 0.887 0.952 0.677 CB 1.541 63 residues pruned to eliminate duplicates Z: 77 63.848 2.091 0.795 0.828 0.974 0.592 CB 1.508 77 residues pruned to eliminate duplicates Z: 79 71.629 2.131 0.829 0.856 0.987 0.654 CB 1.555 79 residues pruned to eliminate duplicates Z: 78 73.435 2.159 0.882 0.873 0.974 0.662 CB 1.540 78 residues pruned to eliminate duplicates Z: 80 68.340 2.115 0.882 0.840 0.975 0.582 CB 1.480 80 residues pruned to eliminate duplicates Z: 72 56.143 2.033 0.732 0.823 0.986 0.563 CB 1.451 72 residues pruned to eliminate duplicates Z: 85 71.354 2.103 0.910 0.820 0.976 0.595 CB 1.504 85 residues pruned to eliminate duplicates Z: 85 68.988 2.095 0.869 0.823 0.964 0.548 CB 1.508 85 residues pruned to eliminate duplicates Z: 86 69.798 2.086 0.954 0.799 0.965 0.506 CB 1.482 86 residues pruned to eliminate duplicates Z: 85 69.488 2.072 0.926 0.812 0.988 0.512 CB 1.466 85 residues pruned to eliminate duplicates Z: 85 71.945 2.090 0.900 0.823 1.000 0.583 CB 1.494 85 residues pruned to eliminate duplicates Z: 81 69.250 2.103 0.948 0.808 0.963 0.438 CB 1.501 81 residues pruned to eliminate duplicates Z: 21 29.405 1.999 0.857 0.725 0.950 0.400 CB 1.522 15 residues pruned to eliminate duplicates Z: 44 69.823 2.152 1.112 0.935 1.000 0.256 CB 1.633 50 residues pruned to eliminate duplicates Z: 42 64.985 2.195 1.006 0.956 0.976 0.439 CB 1.623 42 residues pruned to eliminate duplicates Z: 80 70.741 2.111 0.895 0.841 1.000 0.557 CB 1.483 80 residues pruned to eliminate duplicates Z: 40 36.738 1.948 0.890 0.690 0.949 0.308 CB 1.415 40 residues pruned to eliminate duplicates Z: 85 69.137 2.087 0.877 0.806 0.988 0.571 CB 1.493 85 residues pruned to eliminate duplicates Z: 36 59.555 2.190 1.088 0.908 0.971 0.371 CB 1.610 36 residues pruned to eliminate duplicates 78 residues left after pruning, divided into chains as follows: A: 78 CC for partial structure against native data = 29.47 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.420, Connect. = 0.702 for dens.mod. cycle 1 = 0.300, Contrast = 0.476, Connect. = 0.730 for dens.mod. cycle 2 = 0.300, Contrast = 0.526, Connect. = 0.765 for dens.mod. cycle 3 = 0.300, Contrast = 0.521, Connect. = 0.771 for dens.mod. cycle 4 = 0.300, Contrast = 0.520, Connect. = 0.774 for dens.mod. cycle 5 = 0.300, Contrast = 0.520, Connect. = 0.777 for dens.mod. cycle 6 = 0.300, Contrast = 0.520, Connect. = 0.779 for dens.mod. cycle 7 = 0.300, Contrast = 0.521, Connect. = 0.781 for dens.mod. cycle 8 = 0.300, Contrast = 0.522, Connect. = 0.782 for dens.mod. cycle 9 = 0.300, Contrast = 0.523, Connect. = 0.784 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 917 peaks > 0.5 sigma used to seed fragment search Space for about 191 unique residues taking solvent into account 195 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 33.169 2.274 0.779 0.891 0.933 0.667 CB 1.630 B: 44 76.859 2.247 1.200 0.950 0.953 0.535 CB 1.715 C: 44 71.007 2.219 1.055 0.933 0.977 0.419 CB 1.697 44 residues pruned to eliminate duplicates D: 16 32.477 2.304 0.522 0.902 1.000 0.933 CB 1.706 16 residues pruned to eliminate duplicates E: 44 47.895 2.198 0.581 0.936 1.000 0.930 CA 1.464 44 residues pruned to eliminate duplicates F: 44 53.523 2.232 0.576 0.941 1.000 0.860 CA 1.610 44 residues pruned to eliminate duplicates G: 43 63.746 2.242 0.902 0.940 0.929 0.429 CB 1.726 43 residues pruned to eliminate duplicates H: 44 72.943 2.235 1.100 0.931 0.977 0.465 CB 1.696 44 residues pruned to eliminate duplicates I: 38 62.652 2.245 0.957 0.935 0.973 0.486 CB 1.679 38 residues pruned to eliminate duplicates J: 17 31.053 2.216 0.683 0.863 1.000 0.688 CB 1.527 17 residues pruned to eliminate duplicates K: 43 74.982 2.278 1.072 0.945 0.976 0.381 CB 1.738 43 residues pruned to eliminate duplicates L: 30 45.663 2.216 0.744 0.925 0.966 0.862 CA 1.595 30 residues pruned to eliminate duplicates M: 44 49.019 2.221 0.595 0.936 0.953 0.744 CA 1.542 44 residues pruned to eliminate duplicates N: 42 68.347 2.294 1.018 0.951 0.927 0.341 CB 1.715 42 residues pruned to eliminate duplicates O: 44 46.466 2.201 0.455 0.933 1.000 0.930 CA 1.544 44 residues pruned to eliminate duplicates P: 44 72.205 2.230 1.013 0.938 1.000 0.349 CB 1.705 44 residues pruned to eliminate duplicates Q: 17 30.011 2.218 0.790 0.886 0.938 0.562 CB 1.454 17 residues pruned to eliminate duplicates R: 47 42.536 2.176 0.325 0.905 0.978 0.913 CA 1.582 44 residues pruned to eliminate duplicates S: 44 59.745 2.213 0.810 0.947 0.977 0.791 CA 1.610 47 residues pruned to eliminate duplicates T: 16 37.997 2.316 0.714 0.951 0.933 0.533 CA 1.825 16 residues pruned to eliminate duplicates U: 44 52.430 2.222 0.619 0.934 0.953 0.814 CA 1.625 44 residues pruned to eliminate duplicates V: 43 56.682 2.251 0.690 0.938 0.976 0.762 CA 1.639 43 residues pruned to eliminate duplicates W: 42 44.811 2.242 0.429 0.930 0.976 0.829 CA 1.566 42 residues pruned to eliminate duplicates X: 44 43.743 2.208 0.320 0.927 1.000 0.930 CA 1.604 44 residues pruned to eliminate duplicates Y: 44 57.490 2.234 0.763 0.932 0.977 0.721 CA 1.591 44 residues pruned to eliminate duplicates Z: 26 42.452 2.312 0.586 0.933 0.960 0.960 CA 1.684 26 residues pruned to eliminate duplicates Z: 17 31.544 2.213 0.582 0.861 1.000 0.938 CB 1.655 17 residues pruned to eliminate duplicates Z: 44 60.973 2.215 0.803 0.922 1.000 0.698 CA 1.637 44 residues pruned to eliminate duplicates Z: 17 37.378 2.169 0.869 0.925 1.000 0.812 CA 1.618 16 residues pruned to eliminate duplicates Z: 44 59.169 2.212 0.847 0.926 0.977 0.767 CA 1.586 44 residues pruned to eliminate duplicates Z: 44 56.300 2.211 0.699 0.947 1.000 0.721 CA 1.580 44 residues pruned to eliminate duplicates Z: 18 40.598 2.242 0.929 0.937 0.941 0.529 CB 1.683 18 residues pruned to eliminate duplicates Z: 44 60.044 2.210 0.825 0.936 0.953 0.442 CB 1.658 44 residues pruned to eliminate duplicates Z: 43 50.792 2.234 0.545 0.933 0.976 0.738 CA 1.624 43 residues pruned to eliminate duplicates Z: 44 71.825 2.226 1.021 0.938 0.977 0.419 CB 1.733 44 residues pruned to eliminate duplicates Z: 80 66.440 2.236 0.572 0.842 0.987 0.785 CA 1.606 63 residues pruned to eliminate duplicates Z: 17 30.030 2.199 0.778 0.848 0.938 0.812 CB 1.520 17 residues pruned to eliminate duplicates Z: 39 47.509 2.230 0.599 0.908 0.974 0.816 CA 1.577 39 residues pruned to eliminate duplicates Z: 17 31.306 2.168 0.717 0.872 1.000 0.750 CB 1.533 17 residues pruned to eliminate duplicates Z: 16 31.273 2.256 0.571 0.882 1.000 0.933 CA 1.650 16 residues pruned to eliminate duplicates Z: 80 70.308 2.225 0.659 0.839 0.987 0.734 CA 1.621 79 residues pruned to eliminate duplicates Z: 37 37.773 1.953 0.667 0.939 1.000 0.583 CA 1.344 Z: 33 44.979 2.104 0.847 0.920 0.938 0.531 CA 1.536 33 residues pruned to eliminate duplicates Z: 42 31.881 1.856 0.566 0.932 0.976 0.878 CA 1.226 41 residues pruned to eliminate duplicates Z: 44 62.182 2.214 0.814 0.939 1.000 0.512 CA 1.641 44 residues pruned to eliminate duplicates Z: 44 67.964 2.247 0.891 0.958 0.977 0.698 CA 1.712 45 residues pruned to eliminate duplicates Z: 18 21.169 2.007 0.513 0.895 0.882 0.588 CB 1.374 18 residues pruned to eliminate duplicates Z: 45 69.657 2.207 0.991 0.945 0.977 0.727 CA 1.692 45 residues pruned to eliminate duplicates Z: 17 35.193 2.219 0.882 0.890 1.000 0.438 CB 1.516 17 residues pruned to eliminate duplicates Z: 30 49.097 2.109 1.032 0.899 0.966 0.448 CB 1.575 30 residues pruned to eliminate duplicates Z: 44 52.754 2.196 0.632 0.937 1.000 0.698 CA 1.563 44 residues pruned to eliminate duplicates Z: 36 49.986 2.180 0.799 0.930 0.943 0.600 CA 1.598 36 residues pruned to eliminate duplicates Z: 36 31.253 1.911 0.537 0.945 1.000 0.829 CA 1.245 36 residues pruned to eliminate duplicates Z: 44 49.653 2.191 0.689 0.928 0.907 0.628 CA 1.580 44 residues pruned to eliminate duplicates Z: 40 39.695 1.902 0.851 0.941 0.974 0.487 CB 1.286 41 residues pruned to eliminate duplicates Z: 44 63.018 2.241 0.807 0.950 1.000 0.698 CA 1.636 44 residues pruned to eliminate duplicates Z: 41 39.879 1.883 0.804 0.941 0.950 0.550 CA 1.356 37 residues pruned to eliminate duplicates Z: 30 36.684 2.176 0.561 0.933 1.000 0.966 CA 1.400 30 residues pruned to eliminate duplicates Z: 19 18.988 2.088 0.396 0.873 0.889 0.444 CB 1.258 19 residues pruned to eliminate duplicates Z: 16 19.248 2.010 0.619 0.918 0.867 0.533 CB 1.243 16 residues pruned to eliminate duplicates Z: 16 23.330 2.231 0.382 0.891 1.000 0.933 CB 1.404 16 residues pruned to eliminate duplicates Z: 37 35.500 1.948 0.592 0.937 1.000 0.694 CA 1.328 37 residues pruned to eliminate duplicates Z: 19 25.995 1.944 0.585 0.939 1.000 0.889 CA 1.382 19 residues pruned to eliminate duplicates Z: 39 44.883 2.200 0.718 0.760 0.974 0.632 CB 1.570 39 residues pruned to eliminate duplicates Z: 17 20.878 2.070 0.433 0.922 0.875 0.500 CB 1.414 17 residues pruned to eliminate duplicates Z: 37 35.634 1.928 0.680 0.918 0.972 0.611 CA 1.330 37 residues pruned to eliminate duplicates Z: 19 26.508 2.101 0.593 0.869 1.000 0.722 CB 1.363 19 residues pruned to eliminate duplicates Z: 19 24.528 2.074 0.633 0.886 0.944 0.500 CB 1.304 19 residues pruned to eliminate duplicates Z: 37 46.001 1.942 0.975 0.948 1.000 0.444 CB 1.381 37 residues pruned to eliminate duplicates Z: 18 27.107 2.118 0.576 0.902 1.000 0.647 CB 1.405 18 residues pruned to eliminate duplicates Z: 18 21.406 2.079 0.487 0.897 0.941 0.529 CB 1.277 18 residues pruned to eliminate duplicates Z: 44 68.919 2.212 1.023 0.924 0.977 0.442 CA 1.689 44 residues pruned to eliminate duplicates Z: 30 37.973 2.189 0.556 0.933 1.000 0.862 CA 1.445 30 residues pruned to eliminate duplicates Z: 44 63.275 2.233 0.914 0.943 0.930 0.558 CA 1.682 44 residues pruned to eliminate duplicates Z: 42 31.055 1.836 0.535 0.902 1.000 0.659 CA 1.228 42 residues pruned to eliminate duplicates Z: 38 45.134 1.913 0.947 0.934 1.000 0.432 CB 1.389 38 residues pruned to eliminate duplicates Z: 16 17.173 2.115 0.228 0.878 0.867 0.600 CB 1.429 16 residues pruned to eliminate duplicates Z: 37 30.969 1.908 0.489 0.935 1.000 0.694 CA 1.266 37 residues pruned to eliminate duplicates Z: 22 19.552 1.950 0.446 0.811 0.905 0.619 CB 1.275 22 residues pruned to eliminate duplicates Z: 40 36.144 1.924 0.649 0.941 0.949 0.692 CA 1.334 40 residues pruned to eliminate duplicates Z: 20 19.368 1.978 0.328 0.877 0.947 0.842 CB 1.297 20 residues pruned to eliminate duplicates Z: 18 23.410 2.104 0.441 0.874 1.000 0.647 CB 1.363 18 residues pruned to eliminate duplicates Z: 11 12.382 1.842 0.365 0.888 1.000 0.900 CB 1.122 11 residues pruned to eliminate duplicates Z: 17 13.862 1.701 0.340 0.889 1.000 0.812 CB 1.094 Z: 20 21.191 2.001 0.356 0.868 1.000 0.789 CB 1.310 20 residues pruned to eliminate duplicates Z: 13 15.865 1.853 0.895 0.931 0.917 0.667 CB 0.994 14 residues pruned to eliminate duplicates Z: 20 20.396 1.997 0.517 0.813 0.947 0.421 CB 1.242 20 residues pruned to eliminate duplicates Z: 16 29.578 2.251 0.530 0.932 1.000 1.000 CA 1.548 16 residues pruned to eliminate duplicates Z: 33 25.680 1.890 0.354 0.928 0.969 0.906 CA 1.282 33 residues pruned to eliminate duplicates Z: 22 22.194 1.931 0.357 0.929 0.952 0.714 CB 1.358 22 residues pruned to eliminate duplicates Z: 36 40.948 1.911 0.855 0.950 1.000 0.571 CA 1.347 36 residues pruned to eliminate duplicates Z: 29 29.753 1.927 0.506 0.938 1.000 0.786 CB 1.347 29 residues pruned to eliminate duplicates Z: 37 33.459 1.911 0.605 0.946 1.000 0.750 CA 1.257 37 residues pruned to eliminate duplicates Z: 19 27.642 2.085 0.645 0.873 1.000 0.556 CB 1.384 19 residues pruned to eliminate duplicates Z: 28 25.668 1.950 0.282 0.937 1.000 0.778 CA 1.375 28 residues pruned to eliminate duplicates Z: 44 62.442 2.200 0.836 0.925 0.977 0.535 CB 1.694 44 residues pruned to eliminate duplicates Z: 15 16.125 1.834 0.693 0.897 0.929 0.714 CB 1.070 14 residues pruned to eliminate duplicates Z: 44 48.322 2.193 0.549 0.899 0.977 0.674 CA 1.588 44 residues pruned to eliminate duplicates Z: 40 37.724 1.910 0.704 0.952 0.974 0.590 CA 1.312 40 residues pruned to eliminate duplicates Z: 39 24.096 1.884 0.223 0.933 1.000 0.947 CA 1.184 39 residues pruned to eliminate duplicates Z: 17 34.924 2.135 0.797 0.869 1.000 0.312 CB 1.662 17 residues pruned to eliminate duplicates Z: 17 27.269 2.194 0.445 0.876 1.000 1.000 CA 1.563 17 residues pruned to eliminate duplicates Z: 18 24.884 2.125 0.454 0.883 1.000 0.824 CB 1.412 18 residues pruned to eliminate duplicates Z: 37 35.217 1.924 0.640 0.947 0.972 0.611 CA 1.322 37 residues pruned to eliminate duplicates Z: 20 20.412 1.967 0.291 0.886 1.000 0.789 CB 1.330 20 residues pruned to eliminate duplicates Z: 40 30.823 1.938 0.471 0.935 0.923 0.821 CA 1.307 40 residues pruned to eliminate duplicates Z: 40 35.673 1.926 0.625 0.933 0.974 0.667 CA 1.307 40 residues pruned to eliminate duplicates Z: 40 40.203 1.881 0.897 0.929 0.974 0.436 CB 1.296 40 residues pruned to eliminate duplicates Z: 18 21.828 2.071 0.453 0.852 0.882 0.529 CB 1.475 18 residues pruned to eliminate duplicates Z: 44 40.728 2.147 0.368 0.927 1.000 0.930 CA 1.481 44 residues pruned to eliminate duplicates Z: 37 36.476 1.935 0.638 0.931 1.000 0.556 CA 1.341 37 residues pruned to eliminate duplicates Z: 19 25.826 2.101 0.526 0.874 1.000 0.722 CB 1.382 19 residues pruned to eliminate duplicates Z: 35 37.222 1.871 0.881 0.915 0.941 0.647 CB 1.362 35 residues pruned to eliminate duplicates Z: 16 14.211 1.803 0.408 0.863 0.933 0.733 CB 1.136 16 residues pruned to eliminate duplicates Z: 38 39.114 1.937 0.762 0.951 0.973 0.432 CB 1.334 38 residues pruned to eliminate duplicates Z: 20 20.605 1.999 0.332 0.861 1.000 0.737 CB 1.305 20 residues pruned to eliminate duplicates Z: 15 14.356 1.838 0.585 0.897 0.857 0.714 CB 1.100 15 residues pruned to eliminate duplicates Z: 15 17.203 1.841 0.548 0.932 1.000 0.857 CB 1.127 16 residues pruned to eliminate duplicates Z: 17 25.279 2.199 0.356 0.908 1.000 1.000 CB 1.504 17 residues pruned to eliminate duplicates Z: 20 26.463 2.017 0.533 0.882 1.000 0.789 CB 1.420 20 residues pruned to eliminate duplicates Z: 44 56.714 2.202 0.709 0.929 0.977 0.674 CA 1.646 44 residues pruned to eliminate duplicates Z: 10 8.406 1.847 0.149 0.884 1.000 0.778 CB 0.954 10 residues pruned to eliminate duplicates Z: 15 15.275 1.834 0.538 0.906 1.000 0.714 CB 1.029 15 residues pruned to eliminate duplicates Z: 38 32.108 1.897 0.633 0.927 1.000 0.838 CA 1.194 37 residues pruned to eliminate duplicates Z: 17 33.280 2.136 0.807 0.892 1.000 0.312 CB 1.548 17 residues pruned to eliminate duplicates Z: 20 28.962 1.926 0.960 0.921 0.895 0.579 CA 1.384 20 residues pruned to eliminate duplicates Z: 37 40.898 1.948 0.821 0.940 0.972 0.667 CA 1.372 37 residues pruned to eliminate duplicates Z: 35 33.301 1.909 0.652 0.934 1.000 0.765 CA 1.263 35 residues pruned to eliminate duplicates Z: 38 24.850 1.888 0.329 0.925 0.973 0.892 CA 1.174 38 residues pruned to eliminate duplicates Z: 40 28.931 1.878 0.491 0.936 1.000 0.846 CA 1.152 40 residues pruned to eliminate duplicates Z: 17 15.594 1.717 0.619 0.823 0.938 0.875 CB 1.131 16 residues pruned to eliminate duplicates Z: 17 16.087 1.648 0.726 0.915 1.000 0.500 CB 0.999 Z: 37 31.566 1.933 0.444 0.926 1.000 0.833 CA 1.322 37 residues pruned to eliminate duplicates Z: 18 26.914 2.072 0.697 0.878 0.941 0.588 CA 1.431 18 residues pruned to eliminate duplicates Z: 17 13.675 1.646 0.594 0.900 0.938 0.562 CB 0.993 17 residues pruned to eliminate duplicates Z: 16 14.443 1.680 0.660 0.893 0.933 0.733 CB 1.029 16 residues pruned to eliminate duplicates Z: 17 13.793 1.673 0.359 0.900 1.000 0.938 CB 1.083 17 residues pruned to eliminate duplicates Z: 16 16.301 1.746 0.548 0.860 0.933 0.667 CB 1.227 16 residues pruned to eliminate duplicates Z: 38 44.913 1.889 0.986 0.942 1.000 0.378 CA 1.365 38 residues pruned to eliminate duplicates Z: 31 47.667 2.239 0.685 0.917 1.000 0.867 CA 1.628 31 residues pruned to eliminate duplicates Z: 17 20.798 2.034 0.426 0.870 0.938 0.750 CB 1.395 17 residues pruned to eliminate duplicates Z: 28 23.935 1.917 0.346 0.919 0.963 0.815 CA 1.307 28 residues pruned to eliminate duplicates Z: 16 13.501 1.678 0.446 0.910 1.000 0.800 CB 1.019 16 residues pruned to eliminate duplicates Z: 37 39.315 1.922 1.005 0.925 0.917 0.361 CB 1.302 38 residues pruned to eliminate duplicates Z: 49 47.487 2.121 0.772 0.736 0.979 0.562 CB 1.506 49 residues pruned to eliminate duplicates Z: 17 15.815 1.641 0.737 0.911 0.938 0.625 CB 1.049 17 residues pruned to eliminate duplicates Z: 16 13.022 1.806 0.218 0.895 0.933 0.867 CB 1.174 16 residues pruned to eliminate duplicates Z: 63 66.570 2.241 0.869 0.813 0.952 0.581 CB 1.615 63 residues pruned to eliminate duplicates Z: 7 2.016 1.278 0.044 0.259 1.000 0.333 CB 0.812 Z: 46 23.141 1.762 0.247 0.891 1.000 0.911 CA 1.129 42 residues pruned to eliminate duplicates Z: 44 71.723 2.223 1.027 0.939 0.977 0.395 CA 1.727 44 residues pruned to eliminate duplicates Z: 17 13.709 1.658 0.658 0.856 0.938 0.688 CB 0.981 17 residues pruned to eliminate duplicates Z: 16 14.517 1.654 0.593 0.906 1.000 0.533 CB 1.011 16 residues pruned to eliminate duplicates Z: 38 33.133 1.867 0.685 0.908 0.973 0.514 CA 1.263 38 residues pruned to eliminate duplicates Z: 31 52.811 2.143 1.058 0.901 0.967 0.500 CA 1.614 31 residues pruned to eliminate duplicates Z: 18 21.188 2.001 0.411 0.874 1.000 0.588 CA 1.324 18 residues pruned to eliminate duplicates Z: 30 22.294 1.898 0.254 0.946 1.000 0.862 CA 1.203 30 residues pruned to eliminate duplicates Z: 17 15.006 1.720 0.337 0.882 1.000 0.812 CA 1.180 17 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 18 23.822 2.194 0.484 0.773 0.941 0.824 CB 1.481 18 residues pruned to eliminate duplicates Z: 55 43.232 2.200 0.479 0.740 0.926 0.759 CB 1.574 55 residues pruned to eliminate duplicates Z: 80 69.250 2.256 0.586 0.834 1.000 0.823 CA 1.632 80 residues pruned to eliminate duplicates Z: 65 59.143 2.249 0.606 0.816 0.969 0.828 CA 1.604 65 residues pruned to eliminate duplicates Z: 79 65.000 2.255 0.530 0.849 0.962 0.795 CA 1.644 79 residues pruned to eliminate duplicates Z: 66 60.034 2.238 0.628 0.811 0.969 0.754 CB 1.609 66 residues pruned to eliminate duplicates Z: 79 73.281 2.267 0.656 0.855 0.987 0.808 CA 1.653 79 residues pruned to eliminate duplicates Z: 78 74.245 2.294 0.609 0.871 0.987 0.792 CA 1.694 78 residues pruned to eliminate duplicates Z: 79 64.781 2.238 0.586 0.855 0.936 0.782 CA 1.630 79 residues pruned to eliminate duplicates Z: 80 69.680 2.237 0.689 0.816 0.975 0.772 CA 1.618 80 residues pruned to eliminate duplicates Z: 78 76.111 2.281 0.708 0.866 1.000 0.831 CA 1.630 78 residues pruned to eliminate duplicates Z: 80 76.124 2.258 0.711 0.842 0.987 0.734 CA 1.673 80 residues pruned to eliminate duplicates Z: 80 61.790 2.232 0.492 0.844 0.975 0.823 CA 1.594 80 residues pruned to eliminate duplicates Z: 80 73.318 2.262 0.698 0.842 0.975 0.772 CA 1.642 80 residues pruned to eliminate duplicates Z: 65 65.194 2.253 0.665 0.835 0.984 0.766 CA 1.653 65 residues pruned to eliminate duplicates Z: 79 73.253 2.275 0.637 0.856 1.000 0.872 CA 1.642 79 residues pruned to eliminate duplicates Z: 79 75.506 2.278 0.688 0.855 1.000 0.795 CA 1.642 79 residues pruned to eliminate duplicates Z: 20 19.096 2.001 0.292 0.879 1.000 0.579 CB 1.229 20 residues pruned to eliminate duplicates Z: 79 74.430 2.268 0.681 0.852 0.974 0.692 CA 1.678 79 residues pruned to eliminate duplicates Z: 79 73.121 2.269 0.668 0.839 0.987 0.731 CB 1.655 79 residues pruned to eliminate duplicates Z: 19 21.922 2.036 0.479 0.922 0.889 0.556 CB 1.358 19 residues pruned to eliminate duplicates Z: 75 59.275 2.216 0.600 0.780 0.946 0.716 CA 1.605 75 residues pruned to eliminate duplicates Z: 77 72.904 2.264 0.665 0.861 0.974 0.789 CA 1.673 77 residues pruned to eliminate duplicates Z: 82 69.771 2.222 0.648 0.830 0.988 0.728 CA 1.612 82 residues pruned to eliminate duplicates Z: 80 72.573 2.249 0.736 0.834 0.962 0.747 CA 1.630 80 residues pruned to eliminate duplicates Z: 79 60.126 2.191 0.608 0.762 0.974 0.705 CA 1.572 79 residues pruned to eliminate duplicates Z: 21 19.536 2.020 0.452 0.816 0.850 0.650 CB 1.331 21 residues pruned to eliminate duplicates Z: 66 66.522 2.247 0.700 0.843 1.000 0.738 CA 1.609 66 residues pruned to eliminate duplicates Z: 79 75.224 2.273 0.690 0.847 0.987 0.833 CA 1.667 79 residues pruned to eliminate duplicates Z: 65 72.289 2.256 0.816 0.838 1.000 0.734 CA 1.647 65 residues pruned to eliminate duplicates Z: 79 68.795 2.250 0.632 0.851 0.987 0.859 CA 1.590 79 residues pruned to eliminate duplicates Z: 81 63.681 2.224 0.541 0.824 1.000 0.738 CA 1.568 81 residues pruned to eliminate duplicates Z: 51 54.798 2.225 0.735 0.802 0.960 0.600 CB 1.607 51 residues pruned to eliminate duplicates Z: 65 67.993 2.245 0.810 0.826 0.969 0.812 CA 1.629 65 residues pruned to eliminate duplicates Z: 80 72.942 2.230 0.705 0.842 1.000 0.772 CA 1.609 80 residues pruned to eliminate duplicates Z: 80 70.073 2.234 0.679 0.839 0.987 0.810 CA 1.590 80 residues pruned to eliminate duplicates Z: 86 70.387 2.194 0.709 0.794 0.976 0.741 CA 1.611 86 residues pruned to eliminate duplicates Z: 79 71.969 2.267 0.695 0.838 0.974 0.705 CA 1.627 79 residues pruned to eliminate duplicates Z: 79 79.259 2.257 0.783 0.855 1.000 0.744 CA 1.646 79 residues pruned to eliminate duplicates Z: 82 75.010 2.224 0.733 0.839 0.988 0.704 CA 1.635 82 residues pruned to eliminate duplicates Z: 79 76.169 2.267 0.738 0.847 1.000 0.769 CA 1.626 79 residues pruned to eliminate duplicates Z: 79 69.440 2.245 0.641 0.840 0.974 0.718 CA 1.634 79 residues pruned to eliminate duplicates Z: 77 80.769 2.286 0.784 0.872 1.000 0.737 CA 1.655 77 residues pruned to eliminate duplicates Z: 79 79.325 2.257 0.811 0.857 0.987 0.769 CA 1.641 78 residues pruned to eliminate duplicates Z: 43 49.917 2.265 0.504 0.942 0.976 0.786 CA 1.605 43 residues pruned to eliminate duplicates Z: 80 74.575 2.240 0.758 0.841 0.987 0.646 CA 1.610 80 residues pruned to eliminate duplicates Z: 35 59.318 2.305 0.961 0.927 0.971 0.765 CA 1.625 35 residues pruned to eliminate duplicates Z: 81 75.138 2.226 0.751 0.832 1.000 0.725 CA 1.618 80 residues pruned to eliminate duplicates Z: 42 51.060 2.242 0.573 0.962 0.976 0.659 CA 1.585 42 residues pruned to eliminate duplicates Z: 80 77.691 2.225 0.858 0.840 0.975 0.620 CA 1.619 80 residues pruned to eliminate duplicates Z: 80 76.535 2.234 0.750 0.836 1.000 0.608 CA 1.649 81 residues pruned to eliminate duplicates Z: 34 50.345 2.292 0.636 0.935 0.970 0.606 CA 1.679 34 residues pruned to eliminate duplicates Z: 79 79.002 2.253 0.836 0.851 0.974 0.590 CB 1.642 80 residues pruned to eliminate duplicates Z: 44 61.616 2.238 0.744 0.952 1.000 0.628 CA 1.658 44 residues pruned to eliminate duplicates Z: 80 80.940 2.239 0.868 0.840 0.987 0.684 CA 1.646 80 residues pruned to eliminate duplicates Z: 85 74.743 2.189 0.801 0.815 0.988 0.619 CA 1.592 85 residues pruned to eliminate duplicates Z: 79 87.141 2.253 0.911 0.864 1.000 0.551 CB 1.681 79 residues pruned to eliminate duplicates Z: 86 77.298 2.181 0.846 0.808 0.988 0.576 CA 1.611 86 residues pruned to eliminate duplicates Z: 80 80.511 2.229 0.915 0.840 0.975 0.532 CB 1.625 80 residues pruned to eliminate duplicates Z: 78 83.908 2.259 0.872 0.864 0.987 0.532 CA 1.680 78 residues pruned to eliminate duplicates Z: 80 81.996 2.241 0.903 0.841 0.975 0.582 CB 1.655 80 residues pruned to eliminate duplicates Z: 44 57.484 2.204 0.809 0.945 0.907 0.512 CA 1.678 44 residues pruned to eliminate duplicates Z: 85 80.208 2.177 0.920 0.814 0.988 0.488 CA 1.612 85 residues pruned to eliminate duplicates Z: 77 68.126 2.202 0.812 0.797 0.921 0.566 CB 1.640 77 residues pruned to eliminate duplicates Z: 81 75.174 2.210 0.884 0.829 0.938 0.350 CB 1.621 81 residues pruned to eliminate duplicates Z: 79 82.477 2.247 0.886 0.852 0.974 0.538 CB 1.673 79 residues pruned to eliminate duplicates Z: 80 83.906 2.228 0.941 0.848 1.000 0.544 CB 1.620 79 residues pruned to eliminate duplicates Z: 44 71.308 2.234 1.070 0.947 0.953 0.465 CB 1.705 44 residues pruned to eliminate duplicates Z: 81 80.377 2.223 0.945 0.832 0.963 0.450 CB 1.621 81 residues pruned to eliminate duplicates Z: 79 84.747 2.255 0.943 0.855 0.987 0.474 CB 1.637 79 residues pruned to eliminate duplicates Z: 85 80.473 2.191 0.946 0.814 0.976 0.405 CB 1.606 85 residues pruned to eliminate duplicates Z: 79 79.492 2.239 0.904 0.855 0.962 0.487 CB 1.620 79 residues pruned to eliminate duplicates Z: 21 27.785 2.085 0.878 0.665 0.850 0.450 CB 1.603 21 residues pruned to eliminate duplicates Z: 80 85.848 2.247 0.968 0.846 0.987 0.532 CB 1.643 81 residues pruned to eliminate duplicates Z: 45 73.078 2.213 1.128 0.933 0.977 0.409 CB 1.671 45 residues pruned to eliminate duplicates Z: 43 77.923 2.265 1.186 0.953 0.976 0.286 CB 1.712 43 residues pruned to eliminate duplicates 151 residues left after pruning, divided into chains as follows: A: 41 B: 15 C: 17 D: 78 CC for partial structure against native data = 50.18 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.375, Connect. = 0.735 for dens.mod. cycle 1 = 0.300, Contrast = 0.421, Connect. = 0.760 for dens.mod. cycle 2 = 0.300, Contrast = 0.492, Connect. = 0.784 for dens.mod. cycle 3 = 0.300, Contrast = 0.494, Connect. = 0.783 for dens.mod. cycle 4 = 0.300, Contrast = 0.501, Connect. = 0.783 for dens.mod. cycle 5 = 0.300, Contrast = 0.504, Connect. = 0.784 for dens.mod. cycle 6 = 0.300, Contrast = 0.508, Connect. = 0.785 for dens.mod. cycle 7 = 0.300, Contrast = 0.511, Connect. = 0.785 for dens.mod. cycle 8 = 0.300, Contrast = 0.514, Connect. = 0.786 for dens.mod. cycle 9 = 0.300, Contrast = 0.516, Connect. = 0.787 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 920 peaks > 0.5 sigma used to seed fragment search Space for about 191 unique residues taking solvent into account 207 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 41 33.986 2.066 0.320 0.918 0.975 0.750 CA 1.425 B: 16 38.292 2.218 0.823 0.898 1.000 0.667 CB 1.748 C: 17 33.582 2.169 0.782 0.911 0.938 0.438 CA 1.643 D: 42 31.218 2.041 0.292 0.914 0.976 0.805 CA 1.340 42 residues pruned to eliminate duplicates E: 16 33.736 2.204 0.672 0.889 1.000 0.733 CB 1.702 16 residues pruned to eliminate duplicates F: 42 61.293 2.183 0.917 0.951 0.976 0.463 CB 1.616 17 residues pruned to eliminate duplicates G: 44 41.776 2.118 0.556 0.926 0.953 0.744 CA 1.422 42 residues pruned to eliminate duplicates H: 44 65.027 2.142 1.114 0.944 0.953 0.442 CB 1.591 44 residues pruned to eliminate duplicates I: 17 32.534 2.160 0.705 0.864 1.000 0.750 CB 1.618 17 residues pruned to eliminate duplicates J: 44 45.301 2.132 0.530 0.934 0.977 0.837 CA 1.512 44 residues pruned to eliminate duplicates K: 20 32.210 2.112 0.747 0.932 0.947 0.526 CA 1.476 20 residues pruned to eliminate duplicates L: 16 37.553 2.207 0.903 0.902 1.000 0.533 CB 1.647 16 residues pruned to eliminate duplicates M: 37 47.770 2.098 0.759 0.941 0.972 0.611 CA 1.540 38 residues pruned to eliminate duplicates N: 41 36.913 2.065 0.554 0.885 0.925 0.725 CA 1.419 41 residues pruned to eliminate duplicates O: 17 30.847 2.152 0.663 0.883 1.000 0.875 CB 1.558 17 residues pruned to eliminate duplicates P: 40 42.124 2.166 0.632 0.927 0.923 0.795 CA 1.449 40 residues pruned to eliminate duplicates Q: 16 30.501 2.219 0.468 0.910 1.000 0.933 CA 1.714 16 residues pruned to eliminate duplicates R: 38 34.808 2.071 0.406 0.919 0.973 0.703 CA 1.424 38 residues pruned to eliminate duplicates S: 45 46.776 2.113 0.618 0.940 0.977 0.750 CA 1.465 45 residues pruned to eliminate duplicates T: 41 57.222 2.089 1.046 0.935 0.925 0.450 CB 1.595 40 residues pruned to eliminate duplicates U: 44 67.113 2.134 1.088 0.937 1.000 0.395 CB 1.598 44 residues pruned to eliminate duplicates V: 17 36.596 2.162 0.893 0.871 1.000 0.562 CB 1.631 16 residues pruned to eliminate duplicates W: 44 59.741 2.128 0.922 0.935 0.977 0.488 CA 1.589 44 residues pruned to eliminate duplicates X: 35 51.539 2.107 1.120 0.923 0.941 0.441 CB 1.477 35 residues pruned to eliminate duplicates Y: 17 24.479 2.129 0.510 0.863 0.938 0.875 CB 1.489 17 residues pruned to eliminate duplicates Z: 44 45.842 2.134 0.484 0.940 1.000 0.837 CA 1.533 44 residues pruned to eliminate duplicates Z: 16 38.100 2.169 0.940 0.894 1.000 0.600 CB 1.677 16 residues pruned to eliminate duplicates Z: 38 51.910 2.099 0.860 0.931 0.973 0.595 CA 1.569 41 residues pruned to eliminate duplicates Z: 43 48.254 2.150 0.584 0.947 1.000 0.762 CA 1.511 43 residues pruned to eliminate duplicates Z: 17 35.033 2.121 0.948 0.864 1.000 0.688 CB 1.554 17 residues pruned to eliminate duplicates Z: 44 61.592 2.154 0.946 0.946 0.977 0.488 CA 1.586 44 residues pruned to eliminate duplicates Z: 17 22.904 1.906 0.612 0.927 1.000 0.938 CB 1.306 Z: 38 41.266 2.093 0.623 0.931 0.973 0.649 CA 1.434 38 residues pruned to eliminate duplicates Z: 31 31.166 1.980 0.428 0.924 0.967 0.933 CA 1.461 26 residues pruned to eliminate duplicates Z: 42 38.712 2.033 0.472 0.944 0.976 0.902 CA 1.434 42 residues pruned to eliminate duplicates Z: 41 45.155 2.094 0.660 0.935 0.950 0.750 CA 1.507 43 residues pruned to eliminate duplicates Z: 41 57.906 2.084 1.014 0.932 0.975 0.525 CB 1.562 41 residues pruned to eliminate duplicates Z: 38 43.164 2.114 0.580 0.959 0.973 0.730 CA 1.497 38 residues pruned to eliminate duplicates Z: 41 52.437 2.090 0.819 0.937 0.975 0.600 CA 1.556 41 residues pruned to eliminate duplicates Z: 43 40.361 2.132 0.400 0.947 1.000 0.976 CA 1.441 43 residues pruned to eliminate duplicates Z: 43 43.636 2.165 0.573 0.944 0.929 0.643 CA 1.474 43 residues pruned to eliminate duplicates Z: 43 40.255 2.028 0.556 0.929 0.976 0.881 CA 1.411 43 residues pruned to eliminate duplicates Z: 24 30.439 2.180 0.441 0.950 0.913 0.609 CA 1.526 24 residues pruned to eliminate duplicates Z: 44 50.588 2.135 0.707 0.937 0.977 0.605 CA 1.508 44 residues pruned to eliminate duplicates Z: 43 41.116 2.005 0.642 0.913 0.952 0.643 CA 1.432 43 residues pruned to eliminate duplicates Z: 43 55.694 2.153 0.838 0.938 0.952 0.714 CA 1.586 43 residues pruned to eliminate duplicates Z: 44 70.692 2.149 1.204 0.954 0.977 0.419 CB 1.602 44 residues pruned to eliminate duplicates Z: 12 16.446 1.843 0.491 0.897 1.000 0.818 CB 1.292 12 residues pruned to eliminate duplicates Z: 43 48.803 2.171 0.603 0.930 1.000 0.881 CA 1.513 44 residues pruned to eliminate duplicates Z: 41 54.663 2.091 0.937 0.941 0.950 0.625 CA 1.559 41 residues pruned to eliminate duplicates Z: 44 64.326 2.136 1.113 0.952 0.953 0.349 CB 1.569 44 residues pruned to eliminate duplicates Z: 21 30.666 2.135 0.489 0.935 1.000 0.750 CA 1.503 21 residues pruned to eliminate duplicates Z: 42 38.935 2.189 0.347 0.955 0.976 0.878 CA 1.453 42 residues pruned to eliminate duplicates Z: 17 25.656 2.154 0.435 0.905 0.938 0.688 CA 1.575 17 residues pruned to eliminate duplicates Z: 43 43.304 2.199 0.471 0.941 0.976 0.881 CA 1.468 43 residues pruned to eliminate duplicates Z: 16 26.477 2.045 0.679 0.902 1.000 0.867 CB 1.421 17 residues pruned to eliminate duplicates Z: 43 48.532 2.020 0.854 0.920 0.952 0.667 CA 1.479 43 residues pruned to eliminate duplicates Z: 33 52.642 2.121 1.103 0.937 0.969 0.562 CB 1.499 33 residues pruned to eliminate duplicates Z: 42 57.897 2.134 0.893 0.938 0.976 0.439 CB 1.595 42 residues pruned to eliminate duplicates Z: 18 24.004 1.881 0.675 0.883 1.000 0.765 CB 1.336 17 residues pruned to eliminate duplicates Z: 44 41.118 2.107 0.464 0.933 1.000 0.884 CA 1.419 44 residues pruned to eliminate duplicates Z: 35 44.787 2.161 0.702 0.935 0.912 0.618 CA 1.596 35 residues pruned to eliminate duplicates Z: 45 34.306 2.076 0.290 0.937 1.000 0.909 CA 1.344 43 residues pruned to eliminate duplicates Z: 42 58.294 2.066 0.979 0.949 1.000 0.415 CB 1.537 41 residues pruned to eliminate duplicates Z: 16 41.299 2.206 1.008 0.915 1.000 0.933 CB 1.702 17 residues pruned to eliminate duplicates Z: 34 41.123 2.085 0.707 0.915 1.000 0.758 CA 1.422 34 residues pruned to eliminate duplicates Z: 16 23.681 2.007 0.566 0.901 1.000 0.600 CB 1.390 16 residues pruned to eliminate duplicates Z: 41 36.228 2.075 0.412 0.940 0.975 0.750 CA 1.393 41 residues pruned to eliminate duplicates Z: 16 17.201 2.033 0.559 0.863 0.800 0.667 CB 1.284 Z: 33 36.175 2.117 0.483 0.944 1.000 0.938 CA 1.412 33 residues pruned to eliminate duplicates Z: 16 38.785 2.215 0.959 0.907 1.000 0.667 CB 1.640 16 residues pruned to eliminate duplicates Z: 46 52.365 2.223 0.670 0.875 0.978 0.733 CA 1.565 45 residues pruned to eliminate duplicates Z: 16 26.244 2.030 0.845 0.905 1.000 0.800 CB 1.288 16 residues pruned to eliminate duplicates Z: 38 43.761 2.053 0.712 0.934 0.973 0.703 CA 1.467 38 residues pruned to eliminate duplicates Z: 17 30.595 2.144 0.820 0.874 1.000 0.625 CB 1.426 17 residues pruned to eliminate duplicates Z: 16 28.658 2.195 0.639 0.917 1.000 0.933 CB 1.452 16 residues pruned to eliminate duplicates Z: 25 42.653 2.178 0.911 0.917 0.917 0.583 CB 1.610 25 residues pruned to eliminate duplicates Z: 16 23.978 2.226 0.160 0.914 1.000 0.933 CA 1.696 16 residues pruned to eliminate duplicates Z: 15 22.359 2.037 0.543 0.924 0.929 0.857 CB 1.437 15 residues pruned to eliminate duplicates Z: 38 46.800 2.084 0.772 0.916 0.973 0.568 CA 1.512 38 residues pruned to eliminate duplicates Z: 14 18.957 1.959 0.618 0.932 1.000 0.923 CB 1.158 Z: 16 17.426 2.028 0.359 0.891 0.867 0.733 CB 1.354 15 residues pruned to eliminate duplicates Z: 41 53.005 2.067 0.929 0.924 0.950 0.425 CA 1.554 41 residues pruned to eliminate duplicates Z: 44 38.286 2.108 0.330 0.946 1.000 0.977 CA 1.440 44 residues pruned to eliminate duplicates Z: 43 50.682 2.035 0.819 0.934 0.976 0.738 CA 1.509 43 residues pruned to eliminate duplicates Z: 18 21.041 1.871 0.536 0.919 1.000 0.882 CB 1.251 18 residues pruned to eliminate duplicates Z: 16 31.174 2.189 0.620 0.938 1.000 1.000 CA 1.577 16 residues pruned to eliminate duplicates Z: 43 56.390 2.034 1.027 0.943 0.952 0.524 CA 1.535 43 residues pruned to eliminate duplicates Z: 35 42.465 2.001 0.815 0.934 0.941 0.529 CB 1.486 35 residues pruned to eliminate duplicates Z: 44 34.446 1.971 0.472 0.916 0.953 0.814 CA 1.341 44 residues pruned to eliminate duplicates Z: 42 54.487 2.051 0.939 0.923 0.976 0.390 CA 1.541 42 residues pruned to eliminate duplicates Z: 42 46.356 2.172 0.488 0.948 0.976 0.634 CA 1.586 42 residues pruned to eliminate duplicates Z: 38 45.038 2.107 0.689 0.944 1.000 0.838 CA 1.440 38 residues pruned to eliminate duplicates Z: 17 19.814 1.882 0.564 0.894 0.938 0.750 CB 1.288 17 residues pruned to eliminate duplicates Z: 32 24.664 1.857 0.687 0.832 0.871 0.419 CB 1.219 33 residues pruned to eliminate duplicates Z: 44 58.603 2.132 0.865 0.947 0.977 0.512 CA 1.590 44 residues pruned to eliminate duplicates Z: 17 16.592 2.016 0.219 0.885 0.938 0.750 CB 1.301 17 residues pruned to eliminate duplicates Z: 41 37.663 2.034 0.756 0.717 0.950 0.525 CB 1.442 42 residues pruned to eliminate duplicates Z: 16 40.507 2.191 1.069 0.918 1.000 0.533 CB 1.628 16 residues pruned to eliminate duplicates Z: 34 41.796 2.040 0.746 0.918 0.970 0.455 CA 1.485 34 residues pruned to eliminate duplicates Z: 17 24.735 2.121 0.381 0.891 1.000 0.938 CA 1.518 17 residues pruned to eliminate duplicates Z: 38 35.273 2.065 0.386 0.914 1.000 0.811 CA 1.433 38 residues pruned to eliminate duplicates Z: 22 16.007 1.770 0.603 0.829 0.905 0.619 CB 1.023 22 residues pruned to eliminate duplicates Z: 43 43.284 2.000 0.687 0.930 0.952 0.714 CA 1.454 43 residues pruned to eliminate duplicates Z: 18 15.912 1.748 0.482 0.897 1.000 0.824 CB 1.066 18 residues pruned to eliminate duplicates Z: 17 15.335 1.844 0.257 0.886 1.000 0.750 CB 1.193 17 residues pruned to eliminate duplicates Z: 16 18.140 1.903 0.480 0.919 1.000 0.800 CB 1.172 14 residues pruned to eliminate duplicates Z: 19 21.505 1.938 0.558 0.849 1.000 0.722 CB 1.245 19 residues pruned to eliminate duplicates Z: 17 23.877 1.931 0.613 0.892 1.000 0.750 CB 1.376 16 residues pruned to eliminate duplicates Z: 18 19.315 1.981 0.549 0.890 1.000 0.706 CB 1.099 18 residues pruned to eliminate duplicates Z: 31 41.419 2.148 0.845 0.941 0.833 0.400 CB 1.590 31 residues pruned to eliminate duplicates Z: 42 34.823 2.140 0.233 0.939 1.000 0.902 CA 1.432 42 residues pruned to eliminate duplicates Z: 19 18.946 1.927 0.425 0.869 1.000 0.611 CB 1.188 19 residues pruned to eliminate duplicates Z: 35 40.130 2.088 0.654 0.915 0.941 0.588 CA 1.496 35 residues pruned to eliminate duplicates Z: 39 37.239 2.057 0.508 0.929 0.974 0.632 CA 1.400 39 residues pruned to eliminate duplicates Z: 17 18.971 2.032 0.462 0.887 0.875 0.750 CB 1.315 17 residues pruned to eliminate duplicates Z: 18 20.548 1.856 0.577 0.890 1.000 0.824 CB 1.225 18 residues pruned to eliminate duplicates Z: 44 53.191 2.010 0.969 0.937 0.953 0.512 CA 1.496 44 residues pruned to eliminate duplicates Z: 44 62.427 2.139 0.988 0.952 0.977 0.488 CB 1.578 44 residues pruned to eliminate duplicates Z: 43 43.227 2.018 0.731 0.911 0.952 0.619 CA 1.421 43 residues pruned to eliminate duplicates Z: 43 44.912 2.137 0.534 0.938 0.976 0.667 CA 1.505 43 residues pruned to eliminate duplicates Z: 42 50.625 2.007 0.958 0.932 0.927 0.415 CA 1.516 42 residues pruned to eliminate duplicates Z: 33 57.355 2.165 1.166 0.960 0.938 0.438 CB 1.580 33 residues pruned to eliminate duplicates Z: 17 19.259 2.011 0.535 0.877 0.938 0.688 CB 1.208 17 residues pruned to eliminate duplicates Z: 17 13.723 1.927 0.442 0.830 0.812 0.625 CB 1.143 17 residues pruned to eliminate duplicates Z: 14 19.116 2.065 0.373 0.928 1.000 0.923 CB 1.310 14 residues pruned to eliminate duplicates Z: 16 27.544 2.030 0.753 0.930 1.000 0.933 CB 1.397 16 residues pruned to eliminate duplicates Z: 16 13.970 1.891 0.125 0.909 1.000 0.733 CB 1.204 16 residues pruned to eliminate duplicates Z: 16 19.124 2.037 0.554 0.875 0.867 0.533 CB 1.309 16 residues pruned to eliminate duplicates Z: 44 47.633 2.007 0.760 0.936 0.953 0.512 CA 1.502 42 residues pruned to eliminate duplicates Z: 16 15.299 1.903 0.311 0.910 0.933 0.800 CB 1.202 16 residues pruned to eliminate duplicates Z: 16 28.107 1.992 0.843 0.924 1.000 0.867 CB 1.389 16 residues pruned to eliminate duplicates Z: 43 33.950 1.988 0.437 0.929 1.000 0.857 CA 1.284 43 residues pruned to eliminate duplicates Z: 16 19.744 1.908 0.696 0.914 0.933 0.533 CB 1.194 16 residues pruned to eliminate duplicates Z: 17 20.820 2.026 0.519 0.881 1.000 0.688 CB 1.225 17 residues pruned to eliminate duplicates Z: 20 21.070 1.939 0.574 0.869 1.000 0.737 CB 1.157 20 residues pruned to eliminate duplicates Z: 31 46.388 2.095 0.843 0.953 1.000 0.600 CB 1.509 31 residues pruned to eliminate duplicates Z: 17 23.851 1.931 0.793 0.904 1.000 0.625 CB 1.227 17 residues pruned to eliminate duplicates Z: 16 19.087 1.986 0.295 0.913 1.000 0.667 CB 1.356 16 residues pruned to eliminate duplicates Z: 42 59.804 2.201 0.859 0.962 0.976 0.634 CA 1.600 42 residues pruned to eliminate duplicates Z: 44 59.419 2.144 0.870 0.942 1.000 0.605 CA 1.568 44 residues pruned to eliminate duplicates Z: 20 20.473 1.898 0.626 0.842 1.000 0.684 CB 1.133 20 residues pruned to eliminate duplicates Z: 44 56.006 2.149 0.785 0.952 0.953 0.581 CA 1.608 44 residues pruned to eliminate duplicates Z: 42 28.647 1.986 0.227 0.928 1.000 0.829 CA 1.286 44 residues pruned to eliminate duplicates Z: 13 11.168 1.824 0.150 0.920 1.000 1.000 CA 1.082 13 residues pruned to eliminate duplicates Z: 17 17.965 1.846 0.497 0.912 0.938 0.750 CB 1.228 17 residues pruned to eliminate duplicates Z: 18 24.124 2.023 0.608 0.918 1.000 0.941 CB 1.268 18 residues pruned to eliminate duplicates Z: 44 34.529 1.993 0.476 0.914 0.977 0.860 CA 1.296 44 residues pruned to eliminate duplicates Z: 17 21.302 1.893 0.807 0.885 1.000 0.625 CB 1.125 17 residues pruned to eliminate duplicates Z: 41 34.205 2.064 0.345 0.929 0.950 0.875 CA 1.435 41 residues pruned to eliminate duplicates Z: 17 27.297 2.087 0.779 0.894 1.000 0.875 CB 1.319 17 residues pruned to eliminate duplicates Z: 48 47.669 2.133 0.627 0.887 0.957 0.830 CA 1.508 48 residues pruned to eliminate duplicates Z: 44 67.828 2.139 1.084 0.957 1.000 0.488 CA 1.593 44 residues pruned to eliminate duplicates Z: 11 11.043 1.903 0.179 0.901 1.000 1.000 CB 1.111 11 residues pruned to eliminate duplicates Z: 17 18.500 2.018 0.285 0.882 0.938 0.688 CB 1.378 17 residues pruned to eliminate duplicates Z: 15 18.700 1.983 0.534 0.924 0.929 0.571 CB 1.243 15 residues pruned to eliminate duplicates Z: 20 19.659 1.908 0.531 0.831 1.000 0.632 CB 1.160 20 residues pruned to eliminate duplicates Z: 14 14.659 1.968 0.317 0.846 1.000 0.692 CB 1.165 14 residues pruned to eliminate duplicates Z: 17 4.300 1.585 0.407 0.104 0.688 0.375 CB 1.161 17 residues pruned to eliminate duplicates Z: 15 13.565 1.887 0.221 0.906 0.929 0.714 CB 1.205 15 residues pruned to eliminate duplicates Z: 15 12.619 1.637 0.480 0.850 1.000 0.714 CB 1.031 15 residues pruned to eliminate duplicates Z: 6 2.896 1.218 0.477 0.325 1.000 0.800 C 0.873 Z: 20 20.278 1.908 0.492 0.855 0.947 0.737 CB 1.273 20 residues pruned to eliminate duplicates Z: 12 22.900 2.187 0.420 0.926 1.000 0.818 CB 1.559 12 residues pruned to eliminate duplicates Z: 15 20.813 1.981 0.456 0.937 1.000 0.714 CA 1.342 15 residues pruned to eliminate duplicates Z: 29 21.185 1.896 0.542 0.645 0.929 0.643 CA 1.288 29 residues pruned to eliminate duplicates Z: 15 19.779 1.905 0.685 0.911 1.000 0.714 CB 1.167 15 residues pruned to eliminate duplicates Z: 15 20.010 1.908 0.701 0.910 0.929 0.571 CB 1.258 15 residues pruned to eliminate duplicates Z: 22 41.729 2.135 0.995 0.938 0.952 0.476 CA 1.561 22 residues pruned to eliminate duplicates Z: 12 3.067 1.488 0.371 0.177 0.727 0.364 CB 0.921 Z: 17 16.229 1.856 0.365 0.891 0.938 0.750 CB 1.228 17 residues pruned to eliminate duplicates Z: 45 53.144 2.072 0.832 0.928 0.977 0.455 CA 1.512 45 residues pruned to eliminate duplicates Z: 11 9.550 1.797 0.381 0.813 0.900 0.700 CB 1.030 11 residues pruned to eliminate duplicates Z: 68 48.713 2.071 0.511 0.791 0.970 0.672 CA 1.519 68 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 13 14.421 1.833 0.289 0.871 1.000 0.750 CA 1.285 13 residues pruned to eliminate duplicates Z: 43 39.254 2.072 0.513 0.896 0.976 0.857 CA 1.418 43 residues pruned to eliminate duplicates Z: 42 45.489 2.115 0.621 0.918 1.000 0.878 CA 1.462 42 residues pruned to eliminate duplicates Z: 42 39.768 2.082 0.546 0.884 0.976 0.927 CA 1.429 42 residues pruned to eliminate duplicates Z: 42 39.112 2.096 0.529 0.910 0.976 0.878 CA 1.386 42 residues pruned to eliminate duplicates Z: 40 34.906 2.043 0.437 0.873 0.974 0.769 CA 1.423 40 residues pruned to eliminate duplicates Z: 41 46.599 2.129 0.628 0.929 1.000 0.800 CA 1.488 41 residues pruned to eliminate duplicates Z: 41 43.466 2.130 0.531 0.926 1.000 0.800 CA 1.478 41 residues pruned to eliminate duplicates Z: 39 40.704 2.066 0.693 0.888 0.947 0.737 CA 1.436 39 residues pruned to eliminate duplicates Z: 40 46.488 2.134 0.616 0.926 1.000 0.846 CA 1.513 40 residues pruned to eliminate duplicates Z: 38 44.564 2.101 0.806 0.900 0.973 0.784 CA 1.418 38 residues pruned to eliminate duplicates Z: 42 46.041 2.079 0.767 0.901 0.976 0.707 CA 1.432 42 residues pruned to eliminate duplicates Z: 38 47.485 2.138 0.689 0.909 0.973 0.649 CA 1.576 38 residues pruned to eliminate duplicates Z: 43 50.041 2.072 0.791 0.914 1.000 0.762 CA 1.471 43 residues pruned to eliminate duplicates Z: 39 45.666 2.096 0.751 0.866 0.974 0.579 CA 1.518 39 residues pruned to eliminate duplicates Z: 42 46.051 2.076 0.704 0.902 0.976 0.707 CA 1.486 42 residues pruned to eliminate duplicates Z: 71 54.621 2.075 0.666 0.855 0.971 0.743 CA 1.435 113 residues pruned to eliminate duplicates Z: 37 51.146 2.119 0.822 0.944 1.000 0.528 CA 1.528 Z: 38 41.425 2.076 0.530 0.941 0.973 0.595 CA 1.529 38 residues pruned to eliminate duplicates Z: 44 46.837 2.011 0.740 0.902 1.000 0.442 CA 1.456 40 residues pruned to eliminate duplicates Z: 42 44.379 2.045 0.680 0.931 0.976 0.634 CA 1.445 42 residues pruned to eliminate duplicates Z: 42 50.057 2.086 0.750 0.906 0.976 0.659 CA 1.561 42 residues pruned to eliminate duplicates Z: 28 39.019 2.079 0.698 0.928 0.963 0.630 CA 1.547 28 residues pruned to eliminate duplicates Z: 40 44.098 2.031 0.940 0.804 0.897 0.513 CA 1.532 40 residues pruned to eliminate duplicates Z: 37 55.445 2.150 0.928 0.950 0.972 0.472 CA 1.581 37 residues pruned to eliminate duplicates Z: 38 53.022 2.117 0.867 0.912 0.973 0.324 CA 1.605 38 residues pruned to eliminate duplicates Z: 38 59.904 2.125 1.073 0.917 0.973 0.432 CA 1.622 38 residues pruned to eliminate duplicates Z: 41 55.495 2.080 0.908 0.946 0.975 0.325 CB 1.569 41 residues pruned to eliminate duplicates Z: 38 60.201 2.110 1.084 0.931 0.973 0.486 CA 1.617 38 residues pruned to eliminate duplicates Z: 38 61.101 2.114 1.071 0.941 1.000 0.270 CA 1.592 37 residues pruned to eliminate duplicates Z: 41 58.523 2.090 0.985 0.942 0.975 0.425 CB 1.586 41 residues pruned to eliminate duplicates Z: 40 55.708 2.073 1.062 0.908 0.974 0.333 CB 1.521 40 residues pruned to eliminate duplicates Z: 43 52.408 2.037 1.012 0.925 0.929 0.310 CB 1.492 43 residues pruned to eliminate duplicates Z: 73 71.161 2.143 0.877 0.888 0.958 0.597 CA 1.568 115 residues pruned to eliminate duplicates Z: 61 44.944 1.930 0.835 0.764 0.933 0.283 CB 1.389 21 residues pruned to eliminate duplicates Z: 43 58.638 2.040 1.059 0.942 0.976 0.452 CA 1.530 42 residues pruned to eliminate duplicates Z: 44 54.642 1.990 1.040 0.939 0.977 0.349 CA 1.460 44 residues pruned to eliminate duplicates Z: 43 51.418 2.002 0.958 0.937 0.952 0.357 CB 1.479 43 residues pruned to eliminate duplicates Z: 37 44.973 2.003 1.004 0.798 0.944 0.250 CB 1.524 37 residues pruned to eliminate duplicates Z: 32 33.179 1.959 0.862 0.804 1.000 0.581 CB 1.253 31 residues pruned to eliminate duplicates Z: 19 16.934 1.777 0.518 0.823 0.944 0.667 CB 1.184 19 residues pruned to eliminate duplicates Z: 34 30.345 1.903 0.745 0.811 0.970 0.697 CB 1.251 34 residues pruned to eliminate duplicates Z: 32 31.374 1.965 0.763 0.806 1.000 0.710 CB 1.245 32 residues pruned to eliminate duplicates Z: 36 28.798 1.910 0.645 0.749 1.000 0.657 CB 1.241 36 residues pruned to eliminate duplicates Z: 35 32.134 1.902 0.761 0.812 1.000 0.676 CB 1.254 35 residues pruned to eliminate duplicates Z: 14 17.303 1.980 0.498 0.911 0.923 0.846 CB 1.242 14 residues pruned to eliminate duplicates Z: 34 30.339 1.917 0.726 0.804 0.970 0.697 CB 1.262 34 residues pruned to eliminate duplicates Z: 39 28.297 1.832 0.634 0.795 0.974 0.500 CB 1.216 39 residues pruned to eliminate duplicates Z: 37 30.517 1.874 0.712 0.773 0.972 0.583 CB 1.280 37 residues pruned to eliminate duplicates Z: 34 30.113 1.920 0.718 0.793 0.970 0.697 CB 1.268 34 residues pruned to eliminate duplicates Z: 32 32.305 1.986 0.771 0.826 0.968 0.645 CB 1.286 32 residues pruned to eliminate duplicates Z: 34 27.706 1.914 0.577 0.795 0.970 0.636 CB 1.272 34 residues pruned to eliminate duplicates Z: 34 28.742 1.935 0.525 0.801 1.000 0.727 CB 1.303 34 residues pruned to eliminate duplicates Z: 16 24.615 2.013 0.555 0.930 1.000 0.867 CB 1.420 16 residues pruned to eliminate duplicates Z: 17 21.636 1.938 0.665 0.789 0.938 0.625 CB 1.388 17 residues pruned to eliminate duplicates Z: 31 31.371 1.993 0.617 0.832 1.000 0.767 CB 1.334 31 residues pruned to eliminate duplicates Z: 35 27.767 1.893 0.464 0.817 1.000 0.706 CB 1.305 35 residues pruned to eliminate duplicates Z: 15 25.387 2.065 0.636 0.914 1.000 0.857 CB 1.420 15 residues pruned to eliminate duplicates Z: 33 27.324 1.967 0.407 0.844 0.969 0.844 CB 1.341 33 residues pruned to eliminate duplicates Z: 31 31.145 2.013 0.588 0.819 1.000 0.733 CB 1.349 31 residues pruned to eliminate duplicates Z: 15 26.951 2.080 0.705 0.919 1.000 0.786 CB 1.431 15 residues pruned to eliminate duplicates Z: 32 27.001 1.963 0.622 0.811 0.935 0.774 CB 1.242 32 residues pruned to eliminate duplicates Z: 36 28.535 1.910 0.563 0.786 1.000 0.686 CB 1.256 36 residues pruned to eliminate duplicates Z: 75 53.659 2.064 0.573 0.858 0.959 0.824 CA 1.475 75 residues pruned to eliminate duplicates Z: 16 22.271 1.991 0.699 0.810 0.933 0.667 CA 1.391 16 residues pruned to eliminate duplicates Z: 17 26.800 1.968 0.747 0.855 1.000 0.688 CB 1.438 17 residues pruned to eliminate duplicates Z: 17 26.408 2.000 0.690 0.873 1.000 0.875 CA 1.423 17 residues pruned to eliminate duplicates Z: 83 57.858 2.127 0.524 0.820 0.963 0.793 CA 1.551 83 residues pruned to eliminate duplicates Z: 78 64.648 2.190 0.583 0.853 0.974 0.779 CB 1.612 78 residues pruned to eliminate duplicates Z: 80 63.507 2.171 0.595 0.839 0.975 0.772 CB 1.581 80 residues pruned to eliminate duplicates Z: 81 59.558 2.139 0.584 0.825 0.963 0.750 CA 1.541 81 residues pruned to eliminate duplicates Z: 79 65.365 2.180 0.621 0.850 0.974 0.769 CB 1.592 79 residues pruned to eliminate duplicates Z: 74 60.449 2.120 0.623 0.839 0.986 0.699 CA 1.557 74 residues pruned to eliminate duplicates Z: 82 60.117 2.143 0.607 0.798 0.963 0.741 CA 1.552 82 residues pruned to eliminate duplicates Z: 36 37.458 2.104 0.747 0.760 0.943 0.629 CB 1.450 36 residues pruned to eliminate duplicates Z: 84 65.705 2.115 0.674 0.804 0.988 0.735 CA 1.581 84 residues pruned to eliminate duplicates Z: 66 58.207 2.148 0.727 0.822 0.954 0.600 CB 1.543 66 residues pruned to eliminate duplicates Z: 86 62.468 2.127 0.666 0.790 0.953 0.694 CB 1.555 161 residues pruned to eliminate duplicates Z: 34 39.897 2.172 0.727 0.808 0.939 0.667 CB 1.508 34 residues pruned to eliminate duplicates Z: 17 38.991 2.194 1.090 0.895 1.000 0.812 CB 1.524 17 residues pruned to eliminate duplicates Z: 17 37.055 2.156 1.082 0.853 1.000 0.688 CB 1.525 17 residues pruned to eliminate duplicates Z: 37 37.719 2.096 0.790 0.763 0.972 0.472 CB 1.365 37 residues pruned to eliminate duplicates Z: 78 71.426 2.208 0.765 0.858 0.961 0.779 CB 1.601 78 residues pruned to eliminate duplicates Z: 81 62.379 2.154 0.635 0.825 0.963 0.762 CA 1.552 81 residues pruned to eliminate duplicates Z: 35 34.391 2.101 0.655 0.785 0.912 0.559 CB 1.449 35 residues pruned to eliminate duplicates Z: 35 37.544 2.120 0.653 0.774 0.971 0.706 CB 1.486 35 residues pruned to eliminate duplicates Z: 63 53.164 2.164 0.554 0.866 0.968 0.774 CA 1.519 63 residues pruned to eliminate duplicates Z: 33 40.726 2.144 0.722 0.796 1.000 0.688 CB 1.505 33 residues pruned to eliminate duplicates Z: 79 68.279 2.174 0.734 0.853 0.962 0.705 CB 1.577 79 residues pruned to eliminate duplicates Z: 35 35.890 2.127 0.742 0.778 0.882 0.676 CB 1.473 35 residues pruned to eliminate duplicates Z: 79 71.329 2.181 0.762 0.850 0.974 0.679 CA 1.598 79 residues pruned to eliminate duplicates Z: 64 56.516 2.127 0.735 0.807 0.984 0.730 CB 1.500 64 residues pruned to eliminate duplicates Z: 34 28.618 2.012 0.728 0.733 0.848 0.606 CB 1.371 34 residues pruned to eliminate duplicates Z: 84 66.251 2.153 0.702 0.824 0.964 0.735 CB 1.555 84 residues pruned to eliminate duplicates Z: 84 64.467 2.158 0.738 0.816 0.940 0.711 CB 1.526 84 residues pruned to eliminate duplicates Z: 79 67.890 2.169 0.727 0.844 0.962 0.744 CA 1.588 79 residues pruned to eliminate duplicates Z: 86 59.139 2.114 0.659 0.802 0.953 0.753 CA 1.474 86 residues pruned to eliminate duplicates Z: 67 57.781 2.152 0.721 0.793 0.970 0.712 CA 1.533 67 residues pruned to eliminate duplicates Z: 65 59.470 2.135 0.740 0.839 0.984 0.781 CA 1.518 65 residues pruned to eliminate duplicates Z: 82 68.262 2.152 0.738 0.822 0.988 0.790 CA 1.553 82 residues pruned to eliminate duplicates Z: 88 56.661 2.086 0.589 0.787 0.943 0.724 CA 1.510 88 residues pruned to eliminate duplicates Z: 85 64.098 2.140 0.688 0.809 0.952 0.679 CB 1.553 85 residues pruned to eliminate duplicates Z: 79 66.301 2.176 0.644 0.853 0.987 0.744 CA 1.570 79 residues pruned to eliminate duplicates Z: 79 65.143 2.178 0.669 0.852 0.962 0.808 CA 1.561 79 residues pruned to eliminate duplicates Z: 81 68.375 2.169 0.729 0.837 0.975 0.775 CA 1.563 81 residues pruned to eliminate duplicates Z: 80 68.789 2.163 0.753 0.836 0.975 0.684 CB 1.568 80 residues pruned to eliminate duplicates Z: 79 67.451 2.175 0.668 0.846 0.987 0.718 CA 1.584 79 residues pruned to eliminate duplicates Z: 79 64.950 2.170 0.644 0.846 0.987 0.795 CA 1.552 79 residues pruned to eliminate duplicates Z: 51 52.969 2.175 0.700 0.859 0.960 0.780 CA 1.554 51 residues pruned to eliminate duplicates Z: 85 64.662 2.124 0.682 0.822 0.976 0.726 CB 1.530 85 residues pruned to eliminate duplicates Z: 79 65.838 2.158 0.700 0.830 0.974 0.654 CB 1.568 79 residues pruned to eliminate duplicates Z: 80 65.112 2.142 0.704 0.839 0.975 0.671 CB 1.538 80 residues pruned to eliminate duplicates Z: 69 51.531 2.082 0.589 0.837 0.971 0.735 CA 1.455 69 residues pruned to eliminate duplicates Z: 79 64.796 2.155 0.676 0.845 0.974 0.667 CA 1.551 79 residues pruned to eliminate duplicates Z: 82 69.538 2.134 0.838 0.819 0.963 0.605 CA 1.550 82 residues pruned to eliminate duplicates Z: 81 67.577 2.141 0.796 0.831 0.963 0.588 CA 1.534 81 residues pruned to eliminate duplicates Z: 77 71.225 2.190 0.753 0.876 0.961 0.789 CA 1.610 77 residues pruned to eliminate duplicates Z: 39 33.951 2.072 0.661 0.717 0.921 0.684 CA 1.427 39 residues pruned to eliminate duplicates Z: 81 70.391 2.142 0.782 0.836 0.988 0.650 CB 1.563 81 residues pruned to eliminate duplicates Z: 79 75.107 2.160 0.877 0.850 0.987 0.577 CB 1.573 79 residues pruned to eliminate duplicates Z: 66 61.800 2.123 0.782 0.849 0.985 0.631 CA 1.526 66 residues pruned to eliminate duplicates Z: 83 69.310 2.135 0.869 0.822 0.951 0.585 CB 1.525 83 residues pruned to eliminate duplicates Z: 70 56.872 2.069 0.771 0.815 0.957 0.565 CA 1.485 70 residues pruned to eliminate duplicates Z: 80 73.150 2.158 0.844 0.831 0.987 0.582 CB 1.574 80 residues pruned to eliminate duplicates Z: 79 73.519 2.155 0.856 0.843 0.987 0.654 CB 1.570 79 residues pruned to eliminate duplicates Z: 31 34.773 2.134 0.734 0.831 0.933 0.500 CA 1.381 31 residues pruned to eliminate duplicates Z: 78 75.270 2.171 0.893 0.865 0.987 0.610 CB 1.549 78 residues pruned to eliminate duplicates Z: 79 71.336 2.157 0.864 0.850 0.949 0.551 CB 1.568 79 residues pruned to eliminate duplicates Z: 79 73.607 2.155 0.903 0.854 0.974 0.526 CB 1.540 79 residues pruned to eliminate duplicates Z: 79 75.253 2.159 0.944 0.847 0.962 0.513 CB 1.567 79 residues pruned to eliminate duplicates Z: 41 47.212 2.094 0.902 0.815 0.925 0.400 CA 1.542 41 residues pruned to eliminate duplicates Z: 85 70.873 2.117 0.916 0.824 0.940 0.524 CB 1.531 85 residues pruned to eliminate duplicates Z: 83 68.786 2.130 0.890 0.822 0.939 0.585 CB 1.520 83 residues pruned to eliminate duplicates Z: 83 64.586 2.071 0.917 0.772 0.939 0.512 CB 1.504 83 residues pruned to eliminate duplicates Z: 79 77.027 2.159 0.991 0.844 0.974 0.513 CB 1.550 79 residues pruned to eliminate duplicates Z: 78 78.586 2.176 0.975 0.869 0.974 0.649 CB 1.563 78 residues pruned to eliminate duplicates Z: 78 76.324 2.176 0.931 0.858 0.974 0.532 CB 1.565 78 residues pruned to eliminate duplicates Z: 66 61.153 2.037 0.943 0.814 0.969 0.477 CA 1.505 66 residues pruned to eliminate duplicates Z: 18 32.842 2.178 0.979 0.885 0.824 0.529 CA 1.620 18 residues pruned to eliminate duplicates Z: 38 49.432 2.081 1.100 0.793 0.946 0.514 CA 1.520 38 residues pruned to eliminate duplicates Z: 79 77.379 2.150 0.940 0.850 0.987 0.603 CB 1.576 79 residues pruned to eliminate duplicates Z: 79 76.286 2.155 1.000 0.856 0.962 0.526 CB 1.536 79 residues pruned to eliminate duplicates Z: 79 77.848 2.157 0.970 0.865 0.987 0.526 CB 1.539 79 residues pruned to eliminate duplicates 78 residues left after pruning, divided into chains as follows: A: 78 CC for partial structure against native data = 28.65 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 1 used as input for final density modification = 0.300, Contrast = 0.420, Connect. = 0.699 for dens.mod. cycle 1 = 0.300, Contrast = 0.477, Connect. = 0.729 for dens.mod. cycle 2 = 0.300, Contrast = 0.529, Connect. = 0.766 for dens.mod. cycle 3 = 0.300, Contrast = 0.525, Connect. = 0.770 for dens.mod. cycle 4 = 0.300, Contrast = 0.525, Connect. = 0.775 for dens.mod. cycle 5 = 0.300, Contrast = 0.526, Connect. = 0.778 for dens.mod. cycle 6 = 0.300, Contrast = 0.528, Connect. = 0.781 for dens.mod. cycle 7 = 0.300, Contrast = 0.529, Connect. = 0.783 for dens.mod. cycle 8 = 0.300, Contrast = 0.530, Connect. = 0.785 for dens.mod. cycle 9 = 0.300, Contrast = 0.530, Connect. = 0.785 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 4.50 - 3.54 - 3.09 - 2.80 - 2.60 - 2.44 - 2.32 - 2.22 - 2.13 - 2.05 0.691 0.685 0.705 0.688 0.692 0.683 0.624 0.569 0.556 0.494 0.882 0.835 0.900 0.871 0.875 0.859 0.790 0.737 0.729 0.644 N 1116 1127 1117 1143 1098 1156 1075 1112 1138 1077 Estimated mean FOM = 0.639 Pseudo-free CC = 67.22 % Best trace (cycle 1 with CC 50.26%) was saved as ./2fzt-2.0-parrot-hancs/2fzt-2.0-parrot-hancs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.1 - Setup, data input and phasing 0.7 - FFTs and peak-searches 5.4 - Sphere of influence 0.1 - Rest of density modification 0.0 - Alpha-helix search 313.9 - Tripeptide search 2830.9 - Chain tracing 0.0 - NCS analysis 1.8 - B-value refinement for trace 0.0 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 15:28:02 Total time: 3152.93 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 52.78 Used memory is bytes: 11159872