null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 19:10:03 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-mrncs/2fzt-2.0-parrot-mrncs.phi -a -n -t20 Cell and symmetry only from ./2fzt-2.0-parrot-mrncs/2fzt-2.0-parrot-mrncs.ins Phases from ./2fzt-2.0-parrot-mrncs/2fzt-2.0-parrot-mrncs.phi Native data from ./2fzt-2.0-parrot-mrncs/2fzt-2.0-parrot-mrncs.hkl Listing output to ./2fzt-2.0-parrot-mrncs/2fzt-2.0-parrot-mrncs.lst Phases output to ./2fzt-2.0-parrot-mrncs/2fzt-2.0-parrot-mrncs.phs Poly-Ala trace output to ./2fzt-2.0-parrot-mrncs/2fzt-2.0-parrot-mrncs.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-mrncs/2fzt-2.0-parrot-mrncs.phi 11159 Reflections read from file ./2fzt-2.0-parrot-mrncs/2fzt-2.0-parrot-mrncs.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 = 0.308, Connect. = 0.735 for dens.mod. cycle 1 = 0.300, Contrast = 0.350, Connect. = 0.724 for dens.mod. cycle 2 = 0.300, Contrast = 0.426, Connect. = 0.756 for dens.mod. cycle 3 = 0.300, Contrast = 0.452, Connect. = 0.766 for dens.mod. cycle 4 = 0.300, Contrast = 0.469, Connect. = 0.771 for dens.mod. cycle 5 = 0.300, Contrast = 0.479, Connect. = 0.775 for dens.mod. cycle 6 = 0.300, Contrast = 0.487, Connect. = 0.778 for dens.mod. cycle 7 = 0.300, Contrast = 0.493, Connect. = 0.781 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) 902 peaks > 0.5 sigma used to seed fragment search Space for about 191 unique residues taking solvent into account 205 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 29.320 2.131 0.581 0.940 1.000 0.929 CB 1.615 B: 43 49.212 2.014 0.834 0.939 0.976 0.500 CB 1.464 C: 43 46.782 2.014 0.755 0.926 0.976 0.786 CA 1.468 43 residues pruned to eliminate duplicates D: 18 29.912 1.963 0.831 0.906 1.000 0.765 CB 1.435 15 residues pruned to eliminate duplicates E: 41 60.252 2.109 0.932 0.961 1.000 0.600 CB 1.600 43 residues pruned to eliminate duplicates F: 15 29.332 2.105 0.788 0.909 1.000 0.929 CB 1.478 15 residues pruned to eliminate duplicates G: 43 53.487 2.019 0.965 0.933 0.952 0.524 CB 1.525 43 residues pruned to eliminate duplicates H: 40 48.880 2.072 0.757 0.930 1.000 0.641 CA 1.503 40 residues pruned to eliminate duplicates I: 41 49.372 2.091 0.688 0.957 1.000 0.825 CA 1.517 41 residues pruned to eliminate duplicates J: 29 41.777 2.052 0.825 0.924 1.000 0.571 CB 1.481 K: 42 54.206 2.117 0.771 0.942 1.000 0.732 CA 1.566 29 residues pruned to eliminate duplicates L: 42 57.915 2.081 0.948 0.950 0.976 0.585 CA 1.578 42 residues pruned to eliminate duplicates M: 16 34.325 2.100 0.902 0.899 1.000 0.800 CB 1.586 18 residues pruned to eliminate duplicates N: 42 51.216 2.035 0.794 0.939 1.000 0.659 CA 1.523 42 residues pruned to eliminate duplicates O: 13 20.458 1.866 0.640 0.923 1.000 0.917 CA 1.355 11 residues pruned to eliminate duplicates P: 14 25.570 2.094 0.557 0.928 1.000 0.769 CA 1.523 14 residues pruned to eliminate duplicates Q: 15 26.101 2.103 0.485 0.918 1.000 0.929 CB 1.575 15 residues pruned to eliminate duplicates R: 44 63.176 2.047 1.146 0.946 1.000 0.558 CB 1.517 43 residues pruned to eliminate duplicates S: 42 36.123 2.087 0.384 0.934 0.976 0.976 CA 1.396 42 residues pruned to eliminate duplicates T: 44 61.672 2.057 1.060 0.950 0.977 0.488 CA 1.567 44 residues pruned to eliminate duplicates U: 19 38.172 2.177 0.991 0.951 0.944 0.778 CA 1.515 19 residues pruned to eliminate duplicates V: 42 56.137 2.141 0.821 0.938 1.000 0.732 CA 1.563 42 residues pruned to eliminate duplicates W: 16 21.699 1.902 0.712 0.899 0.933 0.933 CB 1.318 X: 13 23.520 2.119 0.474 0.941 1.000 0.917 CA 1.508 13 residues pruned to eliminate duplicates Y: 42 63.779 2.107 1.072 0.967 1.000 0.244 CB 1.555 42 residues pruned to eliminate duplicates Z: 31 37.812 2.049 0.669 0.932 1.000 0.833 CA 1.410 31 residues pruned to eliminate duplicates Z: 41 46.698 2.099 0.629 0.954 0.975 0.725 CA 1.523 41 residues pruned to eliminate duplicates Z: 41 51.278 2.042 0.875 0.944 0.975 0.550 CA 1.504 41 residues pruned to eliminate duplicates Z: 36 48.672 2.044 0.931 0.909 0.971 0.800 CA 1.523 36 residues pruned to eliminate duplicates Z: 23 24.601 1.999 0.475 0.882 0.955 0.864 CA 1.348 23 residues pruned to eliminate duplicates Z: 41 58.349 2.088 0.993 0.947 0.975 0.550 CB 1.572 41 residues pruned to eliminate duplicates Z: 14 22.439 2.148 0.313 0.945 1.000 0.923 CB 1.527 14 residues pruned to eliminate duplicates Z: 41 45.283 2.095 0.679 0.938 0.975 0.900 CA 1.451 41 residues pruned to eliminate duplicates Z: 41 58.762 2.080 1.084 0.945 0.950 0.325 CB 1.561 41 residues pruned to eliminate duplicates Z: 44 49.949 2.100 0.703 0.930 0.977 0.651 CA 1.525 44 residues pruned to eliminate duplicates Z: 14 18.893 1.999 0.369 0.932 1.000 0.769 CA 1.337 14 residues pruned to eliminate duplicates Z: 12 19.706 1.979 0.598 0.882 1.000 0.818 CA 1.360 12 residues pruned to eliminate duplicates Z: 39 37.925 1.996 0.583 0.895 0.974 0.711 CA 1.433 39 residues pruned to eliminate duplicates Z: 45 43.970 2.044 0.573 0.931 1.000 0.773 CA 1.441 45 residues pruned to eliminate duplicates Z: 17 22.403 1.828 0.694 0.894 1.000 0.812 CA 1.297 16 residues pruned to eliminate duplicates Z: 42 65.321 2.140 1.158 0.955 0.976 0.561 CB 1.556 42 residues pruned to eliminate duplicates Z: 43 48.742 2.027 0.806 0.929 0.976 0.690 CA 1.473 43 residues pruned to eliminate duplicates Z: 24 33.683 2.032 0.782 0.922 0.913 0.739 CA 1.494 24 residues pruned to eliminate duplicates Z: 42 53.447 2.119 0.837 0.958 0.951 0.610 CA 1.547 42 residues pruned to eliminate duplicates Z: 43 41.469 2.028 0.539 0.931 1.000 0.929 CA 1.433 43 residues pruned to eliminate duplicates Z: 17 28.649 1.985 0.774 0.894 1.000 0.500 CB 1.459 17 residues pruned to eliminate duplicates Z: 15 27.688 2.127 0.549 0.944 1.000 1.000 CB 1.556 15 residues pruned to eliminate duplicates Z: 29 41.262 2.136 0.694 0.947 1.000 0.750 CA 1.490 29 residues pruned to eliminate duplicates Z: 41 62.090 2.105 1.081 0.951 0.975 0.525 CB 1.584 41 residues pruned to eliminate duplicates Z: 42 50.114 2.056 0.796 0.941 0.976 0.683 CA 1.507 42 residues pruned to eliminate duplicates Z: 41 48.080 2.092 0.682 0.945 0.975 0.800 CA 1.534 41 residues pruned to eliminate duplicates Z: 41 68.150 2.141 1.180 0.955 1.000 0.325 CB 1.587 41 residues pruned to eliminate duplicates Z: 32 52.756 2.132 0.999 0.957 1.000 0.548 CA 1.526 32 residues pruned to eliminate duplicates Z: 44 56.755 2.062 0.879 0.946 1.000 0.535 CA 1.544 44 residues pruned to eliminate duplicates Z: 40 56.611 2.100 0.887 0.939 1.000 0.590 CA 1.589 40 residues pruned to eliminate duplicates Z: 16 27.375 1.962 0.822 0.935 1.000 1.000 CA 1.378 17 residues pruned to eliminate duplicates Z: 28 35.005 2.116 0.582 0.923 1.000 0.852 CA 1.414 28 residues pruned to eliminate duplicates Z: 17 25.016 1.878 0.809 0.920 1.000 0.875 CB 1.296 17 residues pruned to eliminate duplicates Z: 31 41.908 2.008 0.910 0.912 1.000 0.567 CA 1.412 31 residues pruned to eliminate duplicates Z: 44 53.849 2.065 0.815 0.939 1.000 0.907 CA 1.523 44 residues pruned to eliminate duplicates Z: 43 41.311 2.003 0.604 0.930 0.952 0.690 CA 1.457 43 residues pruned to eliminate duplicates Z: 16 27.782 2.086 0.578 0.904 1.000 0.933 CA 1.552 16 residues pruned to eliminate duplicates Z: 42 54.349 2.028 0.956 0.938 0.976 0.634 CA 1.526 42 residues pruned to eliminate duplicates Z: 40 32.344 1.955 0.515 0.920 0.949 0.744 CA 1.298 40 residues pruned to eliminate duplicates Z: 11 17.935 1.969 0.757 0.929 1.000 0.600 CB 1.147 Z: 42 67.805 2.117 1.187 0.955 1.000 0.415 CB 1.571 42 residues pruned to eliminate duplicates Z: 40 44.051 2.072 0.763 0.918 0.923 0.744 CA 1.476 40 residues pruned to eliminate duplicates Z: 17 22.153 1.886 0.559 0.896 1.000 0.938 CA 1.349 17 residues pruned to eliminate duplicates Z: 42 38.180 2.058 0.446 0.944 1.000 0.902 CA 1.388 42 residues pruned to eliminate duplicates Z: 41 53.463 2.090 0.809 0.943 0.975 0.725 CA 1.590 41 residues pruned to eliminate duplicates Z: 17 23.264 1.890 0.861 0.890 0.938 0.688 CB 1.269 17 residues pruned to eliminate duplicates Z: 42 56.293 2.083 0.894 0.946 1.000 0.683 CA 1.541 42 residues pruned to eliminate duplicates Z: 41 61.659 2.160 0.921 0.960 1.000 0.700 CA 1.609 41 residues pruned to eliminate duplicates Z: 16 20.685 1.943 0.421 0.935 1.000 0.933 CA 1.348 16 residues pruned to eliminate duplicates Z: 33 35.533 1.998 0.539 0.933 1.000 0.625 CA 1.426 33 residues pruned to eliminate duplicates Z: 42 55.265 2.132 0.762 0.950 1.000 0.634 CA 1.585 42 residues pruned to eliminate duplicates Z: 44 38.966 2.027 0.495 0.933 1.000 0.860 CA 1.369 44 residues pruned to eliminate duplicates Z: 15 25.494 2.013 0.796 0.909 1.000 0.929 CB 1.338 15 residues pruned to eliminate duplicates Z: 16 20.717 1.947 0.389 0.907 1.000 0.933 CB 1.405 16 residues pruned to eliminate duplicates Z: 40 42.528 2.030 0.567 0.951 1.000 0.923 CA 1.476 40 residues pruned to eliminate duplicates Z: 41 45.518 2.081 0.685 0.950 0.975 0.875 CA 1.452 41 residues pruned to eliminate duplicates Z: 42 53.131 2.059 0.848 0.935 1.000 0.561 CA 1.519 42 residues pruned to eliminate duplicates Z: 43 56.681 2.065 0.880 0.942 1.000 0.595 CA 1.562 43 residues pruned to eliminate duplicates Z: 17 24.891 1.884 0.729 0.943 1.000 0.938 CA 1.324 17 residues pruned to eliminate duplicates Z: 35 31.441 2.057 0.404 0.946 1.000 0.941 CA 1.291 34 residues pruned to eliminate duplicates Z: 42 57.287 2.071 0.939 0.944 1.000 0.634 CA 1.543 42 residues pruned to eliminate duplicates Z: 43 54.872 2.068 0.853 0.942 0.976 0.619 CA 1.569 43 residues pruned to eliminate duplicates Z: 41 55.225 2.119 0.845 0.946 1.000 0.800 CA 1.544 43 residues pruned to eliminate duplicates Z: 41 46.145 2.088 0.671 0.944 0.975 0.925 CA 1.486 41 residues pruned to eliminate duplicates Z: 42 55.308 2.049 0.880 0.950 1.000 0.707 CA 1.546 41 residues pruned to eliminate duplicates Z: 29 33.484 2.021 0.511 0.939 1.000 0.893 CA 1.440 29 residues pruned to eliminate duplicates Z: 44 47.921 2.037 0.694 0.955 1.000 0.791 CA 1.456 44 residues pruned to eliminate duplicates Z: 40 48.281 2.070 0.806 0.937 0.949 0.590 CA 1.517 40 residues pruned to eliminate duplicates Z: 42 41.228 2.058 0.597 0.917 0.976 0.829 CA 1.418 42 residues pruned to eliminate duplicates Z: 42 61.973 2.072 1.107 0.951 0.976 0.659 CA 1.566 42 residues pruned to eliminate duplicates Z: 17 30.869 2.026 0.771 0.917 1.000 0.938 CB 1.518 17 residues pruned to eliminate duplicates Z: 17 18.818 1.893 0.561 0.880 0.938 0.875 CB 1.231 Z: 43 63.581 2.088 1.111 0.960 0.976 0.524 CB 1.562 43 residues pruned to eliminate duplicates Z: 18 19.699 1.848 0.465 0.898 1.000 0.824 CB 1.262 12 residues pruned to eliminate duplicates Z: 16 18.439 1.898 0.347 0.888 1.000 0.867 CB 1.342 16 residues pruned to eliminate duplicates Z: 17 20.794 1.926 0.595 0.912 1.000 0.812 CB 1.199 17 residues pruned to eliminate duplicates Z: 12 13.502 2.096 -0.085 0.936 1.000 1.000 CB 1.477 12 residues pruned to eliminate duplicates Z: 15 12.791 1.888 0.365 0.875 0.929 0.643 CB 1.039 15 residues pruned to eliminate duplicates Z: 16 15.689 1.856 0.587 0.884 0.933 0.733 CB 1.064 16 residues pruned to eliminate duplicates Z: 41 59.165 2.086 1.133 0.939 0.975 0.350 CB 1.499 41 residues pruned to eliminate duplicates Z: 42 54.611 2.044 0.862 0.951 1.000 0.707 CA 1.544 42 residues pruned to eliminate duplicates Z: 17 21.401 1.904 0.747 0.903 1.000 0.750 CB 1.146 17 residues pruned to eliminate duplicates Z: 70 44.409 1.981 0.614 0.800 0.957 0.797 CA 1.345 70 residues pruned to eliminate duplicates Z: 43 48.391 2.056 0.698 0.940 1.000 0.762 CA 1.486 43 residues pruned to eliminate duplicates Z: 23 10.862 1.716 0.685 0.427 0.727 0.455 CB 1.188 22 residues pruned to eliminate duplicates Z: 15 18.959 1.910 0.667 0.907 1.000 0.500 CB 1.131 15 residues pruned to eliminate duplicates Z: 43 43.460 2.078 0.530 0.933 1.000 0.690 CA 1.472 43 residues pruned to eliminate duplicates Z: 43 48.743 2.006 0.801 0.938 0.976 0.714 CA 1.483 43 residues pruned to eliminate duplicates Z: 17 21.242 2.004 0.244 0.903 1.000 0.938 CA 1.518 17 residues pruned to eliminate duplicates Z: 45 42.906 2.044 0.551 0.935 1.000 0.841 CA 1.421 44 residues pruned to eliminate duplicates Z: 29 35.009 2.051 0.587 0.930 0.964 0.643 CA 1.475 29 residues pruned to eliminate duplicates Z: 41 42.177 2.067 0.607 0.950 1.000 0.850 CA 1.384 41 residues pruned to eliminate duplicates Z: 43 39.589 2.054 0.500 0.932 1.000 0.857 CA 1.384 43 residues pruned to eliminate duplicates Z: 16 16.916 1.890 0.398 0.894 1.000 0.733 CB 1.185 16 residues pruned to eliminate duplicates Z: 17 21.158 1.908 0.637 0.914 1.000 0.812 CB 1.198 17 residues pruned to eliminate duplicates Z: 17 18.639 1.908 0.654 0.844 0.938 0.625 CB 1.172 17 residues pruned to eliminate duplicates Z: 17 25.727 1.891 0.939 0.918 1.000 0.750 CB 1.237 17 residues pruned to eliminate duplicates Z: 27 43.588 2.124 0.760 0.946 1.000 0.731 CB 1.581 27 residues pruned to eliminate duplicates Z: 12 20.737 1.884 0.861 0.923 1.000 0.909 CB 1.252 11 residues pruned to eliminate duplicates Z: 31 30.888 2.030 0.462 0.919 1.000 0.967 CA 1.339 31 residues pruned to eliminate duplicates Z: 18 34.908 1.932 1.100 0.905 1.000 0.765 CB 1.485 18 residues pruned to eliminate duplicates Z: 6 3.275 1.676 0.203 0.746 1.000 0.600 CB 0.583 5 residues pruned to eliminate duplicates Z: 16 29.197 2.035 0.751 0.883 1.000 0.800 CB 1.529 16 residues pruned to eliminate duplicates Z: 44 65.111 2.060 1.138 0.944 1.000 0.558 CB 1.562 45 residues pruned to eliminate duplicates Z: 13 20.633 2.023 0.873 0.918 0.833 0.750 CA 1.330 13 residues pruned to eliminate duplicates Z: 19 14.816 1.813 0.229 0.913 0.944 0.722 CB 1.175 19 residues pruned to eliminate duplicates Z: 9 5.401 1.448 0.211 0.865 0.875 0.625 CB 0.912 6 residues pruned to eliminate duplicates Z: 33 29.265 1.955 0.497 0.895 1.000 0.844 CA 1.267 33 residues pruned to eliminate duplicates Z: 44 46.976 2.006 0.881 0.904 0.907 0.651 CB 1.491 44 residues pruned to eliminate duplicates Z: 16 23.012 2.009 0.442 0.910 1.000 0.933 CA 1.454 16 residues pruned to eliminate duplicates Z: 17 22.020 1.915 0.686 0.902 1.000 0.688 CB 1.216 17 residues pruned to eliminate duplicates Z: 7 3.180 1.512 0.319 0.250 0.833 0.333 CB 1.041 Z: 42 41.847 2.050 0.580 0.951 1.000 0.854 CA 1.390 42 residues pruned to eliminate duplicates Z: 22 17.335 1.720 0.575 0.913 1.000 0.667 CB 0.988 22 residues pruned to eliminate duplicates Z: 16 19.063 1.914 0.557 0.903 1.000 0.533 CB 1.177 16 residues pruned to eliminate duplicates Z: 19 15.810 1.811 0.215 0.916 1.000 0.833 CB 1.196 17 residues pruned to eliminate duplicates Z: 17 18.234 1.868 0.542 0.883 0.938 0.688 CB 1.221 17 residues pruned to eliminate duplicates Z: 16 21.974 1.947 0.538 0.922 1.000 0.867 CA 1.332 16 residues pruned to eliminate duplicates Z: 41 61.653 2.085 1.058 0.951 1.000 0.400 CB 1.565 41 residues pruned to eliminate duplicates Z: 42 62.667 2.033 1.179 0.944 1.000 0.317 CB 1.529 42 residues pruned to eliminate duplicates Z: 17 16.064 1.918 0.300 0.867 0.938 0.625 CB 1.257 17 residues pruned to eliminate duplicates Z: 17 20.760 1.913 0.610 0.923 1.000 0.875 CB 1.184 17 residues pruned to eliminate duplicates Z: 43 41.496 2.034 0.579 0.951 1.000 0.881 CA 1.374 43 residues pruned to eliminate duplicates Z: 17 27.521 1.892 0.868 0.926 1.000 0.938 CA 1.366 16 residues pruned to eliminate duplicates Z: 44 49.383 2.038 0.795 0.935 1.000 0.837 CA 1.435 44 residues pruned to eliminate duplicates Z: 33 24.008 1.822 0.495 0.822 0.969 0.750 CB 1.216 36 residues pruned to eliminate duplicates Z: 17 19.040 1.980 0.201 0.936 1.000 1.000 CA 1.394 17 residues pruned to eliminate duplicates Z: 43 39.908 1.990 0.598 0.900 0.976 0.738 CA 1.416 43 residues pruned to eliminate duplicates Z: 40 64.749 2.090 1.206 0.957 1.000 0.436 CB 1.543 40 residues pruned to eliminate duplicates Z: 16 22.285 1.942 0.592 0.912 1.000 1.000 CA 1.318 16 residues pruned to eliminate duplicates Z: 17 36.059 2.028 1.017 0.919 1.000 0.875 CA 1.554 17 residues pruned to eliminate duplicates Z: 15 23.137 1.942 0.723 0.846 0.929 0.714 CA 1.478 15 residues pruned to eliminate duplicates Z: 15 15.365 1.934 0.391 0.897 1.000 0.857 CB 1.093 15 residues pruned to eliminate duplicates Z: 42 52.940 2.008 0.959 0.953 0.976 0.683 CB 1.483 42 residues pruned to eliminate duplicates Z: 15 18.901 1.857 0.585 0.906 1.000 0.857 CA 1.221 14 residues pruned to eliminate duplicates Z: 19 21.794 1.808 0.706 0.920 1.000 0.667 CB 1.173 19 residues pruned to eliminate duplicates Z: 76 60.210 2.020 0.745 0.871 0.987 0.813 CA 1.458 76 residues pruned to eliminate duplicates Z: 41 58.926 2.087 1.097 0.946 0.975 0.425 CB 1.510 41 residues pruned to eliminate duplicates Z: 18 21.174 1.843 0.734 0.917 0.941 0.706 CB 1.204 18 residues pruned to eliminate duplicates Z: 12 11.397 1.772 0.372 0.883 0.909 0.818 CA 1.125 12 residues pruned to eliminate duplicates Z: 17 21.228 1.844 0.766 0.887 1.000 0.562 CB 1.175 17 residues pruned to eliminate duplicates Z: 17 28.342 1.907 0.957 0.922 1.000 0.875 CA 1.335 17 residues pruned to eliminate duplicates Z: 18 14.782 1.832 0.209 0.929 1.000 0.824 CB 1.132 18 residues pruned to eliminate duplicates Z: 40 42.972 2.105 0.532 0.952 1.000 0.949 CA 1.470 40 residues pruned to eliminate duplicates Z: 11 3.168 1.519 0.133 0.265 0.700 0.500 CB 1.087 Z: 36 30.251 1.868 0.705 0.812 0.971 0.743 CB 1.259 36 residues pruned to eliminate duplicates Z: 40 44.285 2.073 0.776 0.932 0.923 0.615 CA 1.457 40 residues pruned to eliminate duplicates Z: 17 26.065 1.868 0.921 0.932 1.000 0.812 CB 1.268 17 residues pruned to eliminate duplicates Z: 15 28.408 2.029 0.861 0.892 1.000 0.643 CB 1.444 15 residues pruned to eliminate duplicates Z: 44 42.469 2.109 0.548 0.915 1.000 0.930 CA 1.402 44 residues pruned to eliminate duplicates Z: 20 30.041 2.033 0.778 0.917 1.000 0.842 CA 1.346 20 residues pruned to eliminate duplicates Z: 31 43.100 2.064 0.842 0.928 1.000 0.833 CA 1.450 31 residues pruned to eliminate duplicates Z: 16 19.123 1.924 0.458 0.917 1.000 1.000 CA 1.242 16 residues pruned to eliminate duplicates Z: 6 5.719 1.533 0.128 0.795 1.000 0.600 CB 1.142 6 residues pruned to eliminate duplicates 153 residues left after pruning, divided into chains as follows: A: 32 B: 77 C: 44 CC for partial structure against native data = 50.51 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.376, Connect. = 0.739 for dens.mod. cycle 1 = 0.300, Contrast = 0.423, Connect. = 0.764 for dens.mod. cycle 2 = 0.300, Contrast = 0.488, Connect. = 0.783 for dens.mod. cycle 3 = 0.300, Contrast = 0.490, Connect. = 0.783 for dens.mod. cycle 4 = 0.300, Contrast = 0.495, Connect. = 0.784 for dens.mod. cycle 5 = 0.300, Contrast = 0.497, Connect. = 0.784 for dens.mod. cycle 6 = 0.300, Contrast = 0.501, Connect. = 0.785 for dens.mod. cycle 7 = 0.300, Contrast = 0.503, Connect. = 0.785 for dens.mod. cycle 8 = 0.300, Contrast = 0.505, Connect. = 0.786 for dens.mod. cycle 9 = 0.300, Contrast = 0.507, Connect. = 0.786 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 904 peaks > 0.5 sigma used to seed fragment search Space for about 191 unique residues taking solvent into account 211 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 41 44.499 2.103 0.604 0.949 0.975 0.725 CA 1.476 B: 31 43.113 2.139 0.712 0.926 0.967 0.700 CA 1.559 31 residues pruned to eliminate duplicates C: 42 66.052 2.185 1.120 0.940 0.976 0.366 CB 1.586 D: 41 61.279 2.175 0.913 0.951 0.975 0.675 CA 1.646 41 residues pruned to eliminate duplicates E: 16 37.364 2.168 0.892 0.898 1.000 0.733 CB 1.682 F: 18 33.147 2.159 0.847 0.926 0.882 0.529 CB 1.602 18 residues pruned to eliminate duplicates G: 15 34.207 2.233 0.856 0.926 1.000 0.571 CB 1.547 15 residues pruned to eliminate duplicates H: 44 68.271 2.114 1.140 0.944 1.000 0.512 CB 1.593 42 residues pruned to eliminate duplicates I: 43 69.032 2.163 1.075 0.954 1.000 0.571 CB 1.632 44 residues pruned to eliminate duplicates J: 41 60.296 2.138 0.941 0.952 0.950 0.475 CB 1.666 41 residues pruned to eliminate duplicates K: 44 51.153 2.119 0.678 0.938 1.000 0.721 CA 1.525 44 residues pruned to eliminate duplicates L: 17 30.286 2.120 0.631 0.873 1.000 0.812 CB 1.595 17 residues pruned to eliminate duplicates M: 42 46.607 2.137 0.593 0.944 0.976 0.732 CA 1.518 41 residues pruned to eliminate duplicates N: 42 60.609 2.180 0.906 0.957 0.976 0.390 CB 1.603 42 residues pruned to eliminate duplicates O: 24 42.599 2.093 0.941 0.930 1.000 0.609 CB 1.529 24 residues pruned to eliminate duplicates P: 38 54.069 2.153 0.852 0.960 0.946 0.541 CA 1.614 38 residues pruned to eliminate duplicates Q: 43 62.693 2.075 1.046 0.951 0.976 0.429 CA 1.609 43 residues pruned to eliminate duplicates R: 44 46.248 2.110 0.564 0.941 1.000 0.721 CA 1.484 44 residues pruned to eliminate duplicates S: 44 45.559 2.058 0.625 0.935 0.977 0.814 CA 1.482 44 residues pruned to eliminate duplicates T: 44 35.729 2.105 0.289 0.939 1.000 0.953 CA 1.395 44 residues pruned to eliminate duplicates U: 43 49.107 2.082 0.691 0.933 0.976 0.762 CA 1.538 43 residues pruned to eliminate duplicates V: 16 24.284 2.058 0.546 0.899 0.933 0.733 CB 1.509 W: 46 46.109 2.085 0.627 0.925 0.978 0.822 CA 1.454 46 residues pruned to eliminate duplicates X: 43 48.258 2.063 0.715 0.940 0.976 0.714 CA 1.498 43 residues pruned to eliminate duplicates Y: 41 45.852 2.085 0.618 0.952 1.000 0.875 CA 1.480 41 residues pruned to eliminate duplicates Z: 43 38.530 2.090 0.356 0.945 0.976 0.857 CA 1.487 43 residues pruned to eliminate duplicates Z: 44 66.602 2.120 1.115 0.947 1.000 0.326 CB 1.565 44 residues pruned to eliminate duplicates Z: 42 44.820 2.146 0.544 0.941 0.976 0.854 CA 1.503 42 residues pruned to eliminate duplicates Z: 43 60.085 2.084 0.954 0.947 0.976 0.619 CA 1.612 43 residues pruned to eliminate duplicates Z: 41 61.333 2.149 0.915 0.952 0.975 0.550 CA 1.665 41 residues pruned to eliminate duplicates Z: 42 61.934 2.128 0.958 0.955 0.976 0.561 CB 1.635 42 residues pruned to eliminate duplicates Z: 41 51.454 2.133 0.761 0.941 0.950 0.575 CA 1.582 41 residues pruned to eliminate duplicates Z: 17 30.336 2.120 0.761 0.881 1.000 0.750 CB 1.470 17 residues pruned to eliminate duplicates Z: 17 30.980 2.097 0.862 0.874 1.000 0.562 CB 1.444 17 residues pruned to eliminate duplicates Z: 13 17.199 1.910 0.491 0.867 0.917 0.750 CA 1.392 13 residues pruned to eliminate duplicates Z: 39 55.514 2.168 0.883 0.952 0.947 0.289 CA 1.604 39 residues pruned to eliminate duplicates Z: 43 42.474 2.076 0.557 0.947 0.976 0.881 CA 1.435 43 residues pruned to eliminate duplicates Z: 44 39.354 2.091 0.433 0.928 1.000 0.791 CA 1.403 44 residues pruned to eliminate duplicates Z: 43 56.155 2.137 0.803 0.939 0.976 0.524 CB 1.601 43 residues pruned to eliminate duplicates Z: 34 44.953 2.067 0.819 0.890 0.970 0.727 CA 1.544 34 residues pruned to eliminate duplicates Z: 17 32.891 2.135 0.835 0.889 1.000 0.875 CB 1.510 17 residues pruned to eliminate duplicates Z: 17 28.314 2.101 0.678 0.867 1.000 0.750 CB 1.468 17 residues pruned to eliminate duplicates Z: 42 36.265 2.124 0.356 0.952 1.000 0.927 CA 1.355 42 residues pruned to eliminate duplicates Z: 44 49.711 2.063 0.756 0.947 0.977 0.837 CA 1.481 43 residues pruned to eliminate duplicates Z: 34 31.639 1.942 0.534 0.909 0.970 0.848 CA 1.354 34 residues pruned to eliminate duplicates Z: 17 26.103 1.989 0.551 0.934 1.000 0.938 CB 1.475 16 residues pruned to eliminate duplicates Z: 43 51.418 2.138 0.664 0.954 1.000 0.714 CA 1.533 43 residues pruned to eliminate duplicates Z: 17 32.829 1.998 0.866 0.929 1.000 0.875 CA 1.540 17 residues pruned to eliminate duplicates Z: 17 28.754 2.091 0.606 0.905 1.000 0.875 CB 1.524 17 residues pruned to eliminate duplicates Z: 44 56.100 2.048 0.876 0.948 0.977 0.535 CA 1.574 44 residues pruned to eliminate duplicates Z: 42 71.842 2.191 1.166 0.967 1.000 0.488 CB 1.611 41 residues pruned to eliminate duplicates Z: 43 53.043 2.089 0.771 0.940 0.976 0.667 CA 1.574 43 residues pruned to eliminate duplicates Z: 44 49.247 2.071 0.734 0.911 0.977 0.674 CA 1.517 44 residues pruned to eliminate duplicates Z: 44 48.482 2.131 0.562 0.951 0.977 0.744 CA 1.568 44 residues pruned to eliminate duplicates Z: 17 21.600 1.969 0.490 0.914 1.000 0.688 CB 1.302 17 residues pruned to eliminate duplicates Z: 41 43.792 2.136 0.540 0.950 0.975 0.800 CA 1.489 41 residues pruned to eliminate duplicates Z: 17 27.090 1.994 0.724 0.906 1.000 0.812 CB 1.401 17 residues pruned to eliminate duplicates Z: 43 35.012 2.092 0.273 0.940 0.976 0.929 CA 1.443 43 residues pruned to eliminate duplicates Z: 42 43.698 2.182 0.480 0.943 1.000 0.976 CA 1.464 42 residues pruned to eliminate duplicates Z: 16 23.633 2.064 0.688 0.898 0.867 0.667 CB 1.446 16 residues pruned to eliminate duplicates Z: 43 44.169 2.136 0.454 0.941 1.000 0.929 CA 1.523 43 residues pruned to eliminate duplicates Z: 26 27.800 1.965 0.638 0.803 0.960 0.840 CB 1.381 17 residues pruned to eliminate duplicates Z: 45 43.932 2.002 0.705 0.918 0.977 0.818 CA 1.400 45 residues pruned to eliminate duplicates Z: 44 61.130 2.063 0.971 0.944 0.977 0.465 CB 1.625 44 residues pruned to eliminate duplicates Z: 44 43.835 2.127 0.479 0.940 1.000 0.907 CA 1.476 44 residues pruned to eliminate duplicates Z: 27 41.718 2.178 0.760 0.936 0.962 0.731 CA 1.545 27 residues pruned to eliminate duplicates Z: 44 60.532 2.039 0.995 0.949 0.977 0.326 CB 1.603 44 residues pruned to eliminate duplicates Z: 43 65.062 2.143 1.023 0.949 1.000 0.619 CB 1.599 43 residues pruned to eliminate duplicates Z: 17 30.788 2.133 0.674 0.890 1.000 0.938 CB 1.552 17 residues pruned to eliminate duplicates Z: 21 19.779 1.830 0.581 0.817 0.950 0.700 CB 1.222 14 residues pruned to eliminate duplicates Z: 19 18.062 1.875 0.506 0.868 0.944 0.778 CB 1.167 19 residues pruned to eliminate duplicates Z: 18 22.241 1.959 0.472 0.928 1.000 0.765 CB 1.310 18 residues pruned to eliminate duplicates Z: 37 49.827 2.153 0.784 0.929 0.972 0.778 CA 1.556 37 residues pruned to eliminate duplicates Z: 44 50.900 2.103 0.770 0.931 1.000 0.744 CA 1.457 44 residues pruned to eliminate duplicates Z: 29 40.215 1.965 0.987 0.901 1.000 0.393 CA 1.390 29 residues pruned to eliminate duplicates Z: 44 43.037 2.035 0.599 0.934 0.953 0.721 CA 1.475 44 residues pruned to eliminate duplicates Z: 18 20.690 1.989 0.201 0.912 1.000 0.882 CA 1.488 18 residues pruned to eliminate duplicates Z: 16 26.592 2.025 0.616 0.892 1.000 0.800 CB 1.507 16 residues pruned to eliminate duplicates Z: 16 22.361 2.051 0.364 0.933 1.000 0.800 CB 1.440 16 residues pruned to eliminate duplicates Z: 20 19.981 1.899 0.430 0.901 0.947 0.684 CB 1.271 20 residues pruned to eliminate duplicates Z: 17 30.903 1.979 0.883 0.934 1.000 0.875 CB 1.445 17 residues pruned to eliminate duplicates Z: 42 59.713 2.107 1.000 0.944 0.951 0.463 CA 1.611 42 residues pruned to eliminate duplicates Z: 17 33.353 2.120 0.924 0.881 1.000 0.688 CB 1.480 17 residues pruned to eliminate duplicates Z: 17 21.787 1.953 0.419 0.932 0.938 0.938 CA 1.464 17 residues pruned to eliminate duplicates Z: 17 27.460 1.991 0.619 0.931 1.000 0.875 CA 1.489 17 residues pruned to eliminate duplicates Z: 42 63.059 2.205 0.949 0.961 0.976 0.561 CB 1.607 42 residues pruned to eliminate duplicates Z: 38 59.308 2.118 0.945 0.931 1.000 0.568 CA 1.654 38 residues pruned to eliminate duplicates Z: 44 52.592 2.066 0.832 0.937 0.977 0.628 CA 1.510 44 residues pruned to eliminate duplicates Z: 32 32.228 2.136 0.301 0.942 0.968 0.935 CA 1.493 32 residues pruned to eliminate duplicates Z: 43 53.840 2.131 0.721 0.953 1.000 0.786 CA 1.559 43 residues pruned to eliminate duplicates Z: 44 45.996 2.109 0.614 0.928 1.000 0.721 CA 1.443 44 residues pruned to eliminate duplicates Z: 18 17.532 1.917 0.356 0.897 0.941 0.765 CB 1.244 18 residues pruned to eliminate duplicates Z: 17 28.607 1.999 0.658 0.923 1.000 0.875 CB 1.516 17 residues pruned to eliminate duplicates Z: 18 25.330 1.913 0.775 0.897 1.000 0.941 CB 1.295 18 residues pruned to eliminate duplicates Z: 16 17.338 1.952 0.543 0.865 0.867 0.667 CB 1.257 Z: 42 52.881 2.182 0.664 0.961 0.976 0.707 CA 1.596 42 residues pruned to eliminate duplicates Z: 78 67.513 2.140 0.732 0.852 1.000 0.675 CA 1.535 76 residues pruned to eliminate duplicates Z: 35 53.039 2.180 0.925 0.948 0.971 0.647 CA 1.543 35 residues pruned to eliminate duplicates Z: 43 40.473 2.063 0.467 0.933 0.976 0.762 CA 1.476 43 residues pruned to eliminate duplicates Z: 44 47.697 2.032 0.687 0.941 0.977 0.698 CA 1.507 44 residues pruned to eliminate duplicates Z: 17 23.791 2.110 0.277 0.934 1.000 1.000 CB 1.539 17 residues pruned to eliminate duplicates Z: 34 35.744 2.156 0.409 0.944 1.000 0.879 CA 1.419 34 residues pruned to eliminate duplicates Z: 16 27.940 2.132 0.586 0.896 1.000 0.867 CB 1.528 16 residues pruned to eliminate duplicates Z: 42 48.621 2.152 0.646 0.951 0.976 0.561 CA 1.514 42 residues pruned to eliminate duplicates Z: 16 20.467 2.032 0.433 0.882 0.933 0.800 CB 1.407 16 residues pruned to eliminate duplicates Z: 17 19.317 1.928 0.310 0.892 1.000 0.875 CA 1.373 17 residues pruned to eliminate duplicates Z: 43 62.227 2.092 1.066 0.944 0.952 0.595 CA 1.616 43 residues pruned to eliminate duplicates Z: 6 2.227 1.466 0.215 0.336 0.600 0.600 CA 1.114 6 residues pruned to eliminate duplicates Z: 35 54.343 2.116 0.987 0.939 1.000 0.618 CB 1.540 35 residues pruned to eliminate duplicates Z: 16 24.541 2.146 0.312 0.896 1.000 0.867 CB 1.612 16 residues pruned to eliminate duplicates Z: 22 19.801 1.825 0.446 0.879 1.000 0.714 CB 1.187 19 residues pruned to eliminate duplicates Z: 10 7.539 1.809 0.884 0.760 0.556 0.222 CB 1.053 10 residues pruned to eliminate duplicates Z: 15 17.729 1.939 0.588 0.917 1.000 0.643 CB 1.086 15 residues pruned to eliminate duplicates Z: 14 17.400 1.994 0.416 0.902 1.000 0.846 CA 1.219 14 residues pruned to eliminate duplicates Z: 17 23.307 1.998 0.392 0.923 1.000 1.000 CB 1.472 17 residues pruned to eliminate duplicates Z: 38 57.582 2.142 0.941 0.943 0.973 0.459 CA 1.621 38 residues pruned to eliminate duplicates Z: 17 33.805 2.098 0.898 0.878 1.000 0.875 CB 1.540 17 residues pruned to eliminate duplicates Z: 14 15.292 1.941 0.318 0.908 0.923 0.846 CB 1.275 14 residues pruned to eliminate duplicates Z: 43 50.716 2.046 0.828 0.936 0.976 0.786 CA 1.493 43 residues pruned to eliminate duplicates Z: 41 35.458 2.092 0.405 0.938 0.950 0.875 CA 1.396 41 residues pruned to eliminate duplicates Z: 45 46.059 2.020 0.702 0.926 0.955 0.636 CA 1.484 45 residues pruned to eliminate duplicates Z: 76 62.619 2.112 0.619 0.876 0.987 0.853 CB 1.557 78 residues pruned to eliminate duplicates Z: 43 56.019 2.047 0.969 0.940 0.952 0.405 CB 1.564 43 residues pruned to eliminate duplicates Z: 44 38.447 2.037 0.451 0.927 0.977 0.884 CA 1.423 43 residues pruned to eliminate duplicates Z: 15 21.254 1.991 0.636 0.933 1.000 0.714 CB 1.217 15 residues pruned to eliminate duplicates Z: 17 24.890 2.093 0.448 0.918 1.000 1.000 CB 1.448 17 residues pruned to eliminate duplicates Z: 42 50.540 2.101 0.748 0.935 0.976 0.683 CA 1.535 43 residues pruned to eliminate duplicates Z: 30 50.755 2.167 1.053 0.936 0.966 0.345 CB 1.528 30 residues pruned to eliminate duplicates Z: 43 47.136 2.127 0.629 0.942 1.000 0.833 CA 1.456 43 residues pruned to eliminate duplicates Z: 43 56.577 2.116 0.895 0.943 0.976 0.476 CB 1.546 43 residues pruned to eliminate duplicates Z: 41 50.106 2.152 0.687 0.944 0.975 0.750 CA 1.550 41 residues pruned to eliminate duplicates Z: 14 15.947 1.978 0.379 0.904 0.923 0.462 CB 1.251 14 residues pruned to eliminate duplicates Z: 45 40.512 2.085 0.444 0.927 0.977 0.955 CA 1.454 45 residues pruned to eliminate duplicates Z: 43 61.261 2.071 1.055 0.936 0.952 0.333 CB 1.624 43 residues pruned to eliminate duplicates Z: 42 36.965 2.090 0.404 0.952 1.000 0.927 CA 1.355 42 residues pruned to eliminate duplicates Z: 36 43.117 2.107 0.563 0.935 1.000 0.686 CA 1.542 36 residues pruned to eliminate duplicates Z: 12 12.404 1.845 0.457 0.926 1.000 0.909 CA 0.976 12 residues pruned to eliminate duplicates Z: 44 58.231 2.100 1.012 0.931 0.953 0.326 CB 1.541 44 residues pruned to eliminate duplicates Z: 17 24.186 2.020 1.030 0.879 0.750 0.375 CB 1.426 17 residues pruned to eliminate duplicates Z: 19 15.136 1.850 0.277 0.879 0.889 0.556 CA 1.233 19 residues pruned to eliminate duplicates Z: 17 38.124 2.123 1.022 0.896 1.000 0.562 CB 1.590 17 residues pruned to eliminate duplicates Z: 17 18.459 1.960 0.651 0.894 0.812 0.625 CB 1.259 17 residues pruned to eliminate duplicates Z: 19 25.014 1.903 0.659 0.915 1.000 0.611 CB 1.320 19 residues pruned to eliminate duplicates Z: 16 15.591 1.937 0.396 0.838 0.867 0.600 CB 1.284 16 residues pruned to eliminate duplicates Z: 43 44.336 2.091 0.565 0.938 1.000 0.833 CA 1.454 43 residues pruned to eliminate duplicates Z: 41 46.997 2.148 0.610 0.940 0.975 0.775 CA 1.530 41 residues pruned to eliminate duplicates Z: 18 22.020 1.932 0.624 0.882 0.941 0.765 CB 1.308 18 residues pruned to eliminate duplicates Z: 26 27.977 1.968 0.579 0.806 0.960 0.800 CB 1.435 26 residues pruned to eliminate duplicates Z: 33 29.321 1.903 0.589 0.819 0.969 0.719 CB 1.342 33 residues pruned to eliminate duplicates Z: 17 19.912 1.999 0.411 0.902 1.000 0.750 CB 1.259 17 residues pruned to eliminate duplicates Z: 14 15.581 1.959 0.321 0.892 1.000 0.692 CB 1.199 14 residues pruned to eliminate duplicates Z: 16 17.094 1.935 0.384 0.906 1.000 0.400 CB 1.172 16 residues pruned to eliminate duplicates Z: 16 25.349 2.029 0.863 0.917 0.933 0.533 CB 1.310 16 residues pruned to eliminate duplicates Z: 44 60.511 2.046 1.025 0.953 0.977 0.512 CA 1.569 44 residues pruned to eliminate duplicates Z: 44 42.242 1.958 0.617 0.932 0.953 0.674 CA 1.491 44 residues pruned to eliminate duplicates Z: 41 28.494 1.920 0.783 0.672 0.950 0.600 CB 1.182 41 residues pruned to eliminate duplicates Z: 37 47.267 2.084 0.693 0.936 1.000 0.583 CB 1.556 37 residues pruned to eliminate duplicates Z: 43 43.883 2.141 0.519 0.923 1.000 0.810 CA 1.463 43 residues pruned to eliminate duplicates Z: 44 42.551 2.104 0.549 0.919 0.953 0.721 CA 1.471 44 residues pruned to eliminate duplicates Z: 43 42.125 2.073 0.558 0.926 1.000 0.833 CA 1.411 43 residues pruned to eliminate duplicates Z: 16 22.693 2.046 0.331 0.918 1.000 0.800 CB 1.517 16 residues pruned to eliminate duplicates Z: 14 21.201 2.008 0.519 0.930 1.000 0.615 CB 1.348 14 residues pruned to eliminate duplicates Z: 42 58.067 2.032 1.076 0.949 0.951 0.439 CB 1.560 42 residues pruned to eliminate duplicates Z: 15 16.314 1.753 0.698 0.890 0.929 0.786 CA 1.135 15 residues pruned to eliminate duplicates Z: 6 2.244 1.197 0.394 0.409 0.800 0.400 CB 0.827 Z: 26 33.612 2.191 0.365 0.956 1.000 1.000 CA 1.543 26 residues pruned to eliminate duplicates Z: 19 18.342 1.881 0.406 0.880 0.944 0.778 CB 1.255 19 residues pruned to eliminate duplicates Z: 44 39.715 2.042 0.511 0.919 1.000 0.860 CA 1.384 44 residues pruned to eliminate duplicates Z: 17 38.129 2.104 0.991 0.901 1.000 0.750 CB 1.624 17 residues pruned to eliminate duplicates Z: 43 64.576 2.140 1.020 0.943 1.000 0.500 CB 1.598 43 residues pruned to eliminate duplicates Z: 12 8.611 1.722 0.089 0.898 1.000 0.818 CA 0.991 12 residues pruned to eliminate duplicates Z: 44 39.037 2.083 0.398 0.936 1.000 0.837 CA 1.423 44 residues pruned to eliminate duplicates Z: 35 30.766 1.992 0.701 0.732 0.941 0.765 CB 1.342 35 residues pruned to eliminate duplicates Z: 11 15.661 1.932 0.566 0.904 1.000 0.400 CB 1.166 11 residues pruned to eliminate duplicates Z: 6 3.887 1.348 0.138 0.596 1.000 0.800 CA 1.034 Z: 7 7.664 1.816 0.085 0.777 1.000 0.667 CB 1.244 7 residues pruned to eliminate duplicates Z: 17 25.533 2.012 0.563 0.925 1.000 0.938 CB 1.424 17 residues pruned to eliminate duplicates Z: 15 16.996 1.994 0.322 0.876 1.000 0.643 CB 1.252 15 residues pruned to eliminate duplicates Z: 17 17.026 1.900 0.360 0.905 1.000 0.812 CA 1.173 17 residues pruned to eliminate duplicates Z: 41 52.131 2.145 0.714 0.942 0.975 0.550 CA 1.595 41 residues pruned to eliminate duplicates Z: 44 48.347 2.129 0.596 0.931 1.000 0.837 CA 1.516 44 residues pruned to eliminate duplicates Z: 9 8.869 1.653 0.494 0.755 1.000 0.750 CA 1.012 9 residues pruned to eliminate duplicates Z: 15 16.810 1.968 0.374 0.868 0.929 0.857 CB 1.307 15 residues pruned to eliminate duplicates Z: 17 23.311 2.044 0.459 0.889 0.938 0.938 CB 1.501 17 residues pruned to eliminate duplicates Z: 40 63.495 2.159 1.097 0.955 0.949 0.385 CB 1.627 40 residues pruned to eliminate duplicates Z: 31 47.520 2.048 1.025 0.922 1.000 0.500 CB 1.471 31 residues pruned to eliminate duplicates Z: 17 17.619 1.821 0.599 0.875 0.938 0.688 CB 1.173 17 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 16 32.531 2.182 0.680 0.880 1.000 0.800 CA 1.660 16 residues pruned to eliminate duplicates Z: 32 33.506 2.078 0.539 0.771 1.000 0.806 CB 1.480 32 residues pruned to eliminate duplicates Z: 33 32.519 2.085 0.543 0.786 0.938 0.781 CB 1.482 33 residues pruned to eliminate duplicates Z: 33 33.497 2.088 0.553 0.776 0.969 0.625 CB 1.477 33 residues pruned to eliminate duplicates Z: 33 30.843 2.085 0.535 0.774 0.906 0.719 CB 1.475 33 residues pruned to eliminate duplicates Z: 17 31.755 2.160 0.841 0.820 0.938 0.938 CB 1.613 17 residues pruned to eliminate duplicates Z: 80 57.713 2.126 0.620 0.815 0.937 0.734 CB 1.530 80 residues pruned to eliminate duplicates Z: 34 32.629 2.081 0.626 0.784 0.909 0.788 CB 1.438 34 residues pruned to eliminate duplicates Z: 31 37.257 2.138 0.710 0.814 0.967 0.733 CB 1.465 31 residues pruned to eliminate duplicates Z: 35 34.832 2.078 0.638 0.765 0.971 0.647 CB 1.429 35 residues pruned to eliminate duplicates Z: 33 35.894 2.083 0.697 0.781 0.938 0.625 CB 1.495 33 residues pruned to eliminate duplicates Z: 33 34.932 2.120 0.658 0.800 0.938 0.750 CB 1.440 33 residues pruned to eliminate duplicates Z: 68 49.440 2.071 0.737 0.758 0.925 0.746 CB 1.442 68 residues pruned to eliminate duplicates Z: 32 37.277 2.112 0.691 0.813 0.968 0.645 CB 1.476 32 residues pruned to eliminate duplicates Z: 33 31.912 2.076 0.652 0.789 0.875 0.656 CB 1.459 33 residues pruned to eliminate duplicates Z: 32 36.351 2.096 0.752 0.786 0.935 0.548 CB 1.478 32 residues pruned to eliminate duplicates Z: 33 34.814 2.114 0.650 0.800 0.938 0.688 CB 1.448 33 residues pruned to eliminate duplicates Z: 35 33.397 2.075 0.738 0.757 0.882 0.588 CB 1.432 35 residues pruned to eliminate duplicates Z: 34 36.614 2.063 0.729 0.769 0.970 0.788 CB 1.453 34 residues pruned to eliminate duplicates Z: 33 37.698 2.115 0.754 0.812 0.938 0.844 CB 1.460 33 residues pruned to eliminate duplicates Z: 33 39.192 2.121 0.852 0.799 0.938 0.625 CB 1.449 33 residues pruned to eliminate duplicates Z: 34 36.884 2.099 0.738 0.788 0.970 0.636 CB 1.408 34 residues pruned to eliminate duplicates Z: 31 38.880 2.143 0.757 0.821 0.967 0.767 CB 1.476 31 residues pruned to eliminate duplicates Z: 32 37.948 2.089 0.808 0.790 0.968 0.613 CB 1.445 32 residues pruned to eliminate duplicates Z: 32 36.127 2.087 0.734 0.790 0.968 0.677 CB 1.436 32 residues pruned to eliminate duplicates Z: 31 40.355 2.136 0.797 0.808 1.000 0.800 CB 1.467 31 residues pruned to eliminate duplicates Z: 34 35.245 2.101 0.765 0.777 0.939 0.485 CB 1.379 34 residues pruned to eliminate duplicates Z: 33 35.729 2.125 0.619 0.812 0.969 0.719 CB 1.444 33 residues pruned to eliminate duplicates Z: 55 43.681 2.067 0.529 0.811 0.963 0.852 CA 1.489 55 residues pruned to eliminate duplicates Z: 35 33.781 1.990 0.622 0.817 0.971 0.824 CB 1.404 35 residues pruned to eliminate duplicates Z: 34 36.846 2.046 0.694 0.819 1.000 0.818 CB 1.404 34 residues pruned to eliminate duplicates Z: 78 63.572 2.080 0.704 0.852 1.000 0.844 CA 1.512 78 residues pruned to eliminate duplicates Z: 79 59.716 2.072 0.664 0.843 0.974 0.795 CA 1.499 79 residues pruned to eliminate duplicates Z: 38 30.118 1.958 0.685 0.729 0.919 0.730 CB 1.329 38 residues pruned to eliminate duplicates Z: 77 62.700 2.080 0.670 0.853 0.974 0.789 CA 1.572 77 residues pruned to eliminate duplicates Z: 35 32.098 2.014 0.670 0.795 0.941 0.647 CB 1.344 35 residues pruned to eliminate duplicates Z: 28 36.626 2.088 0.864 0.803 1.000 0.815 CB 1.390 28 residues pruned to eliminate duplicates Z: 33 35.878 2.059 0.745 0.847 0.969 0.719 CB 1.353 33 residues pruned to eliminate duplicates Z: 34 33.391 2.018 0.837 0.793 0.939 0.758 CB 1.291 34 residues pruned to eliminate duplicates Z: 36 32.543 1.969 0.645 0.770 1.000 0.771 CB 1.337 36 residues pruned to eliminate duplicates Z: 17 25.825 2.007 0.852 0.803 0.938 0.812 CB 1.422 17 residues pruned to eliminate duplicates Z: 34 33.901 2.020 0.765 0.778 0.939 0.667 CB 1.378 34 residues pruned to eliminate duplicates Z: 109 66.743 2.077 0.673 0.835 0.954 0.815 CA 1.452 154 residues pruned to eliminate duplicates Z: 17 30.934 2.050 1.111 0.849 0.938 0.625 CB 1.412 17 residues pruned to eliminate duplicates Z: 79 54.285 2.056 0.611 0.828 0.962 0.833 CA 1.453 79 residues pruned to eliminate duplicates Z: 34 34.009 2.021 0.786 0.793 0.970 0.667 CB 1.308 34 residues pruned to eliminate duplicates Z: 31 34.540 2.071 0.835 0.788 0.933 0.600 CB 1.381 31 residues pruned to eliminate duplicates Z: 33 38.035 2.056 0.802 0.837 1.000 0.625 CB 1.357 33 residues pruned to eliminate duplicates Z: 34 38.105 2.037 0.812 0.817 1.000 0.788 CB 1.365 34 residues pruned to eliminate duplicates Z: 35 33.746 2.000 0.754 0.785 0.941 0.647 CB 1.364 35 residues pruned to eliminate duplicates Z: 77 63.061 2.088 0.683 0.863 0.987 0.789 CA 1.530 77 residues pruned to eliminate duplicates Z: 76 60.558 2.113 0.563 0.872 0.987 0.813 CA 1.564 76 residues pruned to eliminate duplicates Z: 16 18.319 2.001 0.300 0.904 1.000 0.800 CB 1.296 16 residues pruned to eliminate duplicates Z: 36 30.247 1.979 0.554 0.743 0.971 0.686 CB 1.377 36 residues pruned to eliminate duplicates Z: 32 29.001 1.927 0.562 0.826 0.968 0.839 CB 1.349 32 residues pruned to eliminate duplicates Z: 10 9.091 1.786 0.257 0.843 0.889 0.889 CB 1.131 10 residues pruned to eliminate duplicates Z: 35 36.835 1.984 0.751 0.812 1.000 0.824 CB 1.386 35 residues pruned to eliminate duplicates Z: 34 34.180 2.028 0.664 0.808 0.970 0.758 CB 1.390 34 residues pruned to eliminate duplicates Z: 78 57.133 2.075 0.589 0.854 0.987 0.870 CA 1.477 78 residues pruned to eliminate duplicates Z: 63 54.746 2.082 0.665 0.862 0.984 0.806 CA 1.497 63 residues pruned to eliminate duplicates Z: 78 58.948 2.063 0.666 0.867 0.948 0.779 CA 1.508 78 residues pruned to eliminate duplicates Z: 76 61.296 2.101 0.641 0.878 0.987 0.853 CA 1.510 76 residues pruned to eliminate duplicates Z: 79 55.598 2.060 0.563 0.840 0.987 0.808 CA 1.477 79 residues pruned to eliminate duplicates Z: 78 60.887 2.079 0.673 0.856 0.987 0.779 CA 1.491 78 residues pruned to eliminate duplicates Z: 77 60.500 2.098 0.647 0.862 0.987 0.737 CA 1.494 77 residues pruned to eliminate duplicates Z: 43 40.936 2.078 0.516 0.934 0.976 0.881 CA 1.432 43 residues pruned to eliminate duplicates Z: 45 52.445 2.101 0.776 0.889 1.000 0.864 CA 1.526 45 residues pruned to eliminate duplicates Z: 44 45.034 2.140 0.562 0.892 1.000 0.837 CA 1.476 44 residues pruned to eliminate duplicates Z: 46 48.050 2.073 0.681 0.872 1.000 0.889 CA 1.499 46 residues pruned to eliminate duplicates Z: 76 61.063 2.076 0.639 0.865 1.000 0.747 CA 1.518 76 residues pruned to eliminate duplicates Z: 45 42.516 2.079 0.533 0.896 0.977 0.773 CA 1.475 45 residues pruned to eliminate duplicates Z: 45 48.883 2.075 0.713 0.905 0.977 0.773 CA 1.510 45 residues pruned to eliminate duplicates Z: 44 52.690 2.135 0.721 0.912 1.000 0.814 CA 1.549 44 residues pruned to eliminate duplicates Z: 45 47.152 2.086 0.699 0.859 0.955 0.750 CA 1.546 45 residues pruned to eliminate duplicates Z: 42 53.934 2.154 0.795 0.914 0.976 0.756 CA 1.579 42 residues pruned to eliminate duplicates Z: 76 55.547 2.070 0.615 0.833 0.933 0.747 CA 1.543 76 residues pruned to eliminate duplicates Z: 78 59.242 2.084 0.609 0.854 0.974 0.779 CA 1.527 78 residues pruned to eliminate duplicates Z: 47 51.712 2.037 0.817 0.872 0.978 0.630 CA 1.535 47 residues pruned to eliminate duplicates Z: 75 63.574 2.100 0.727 0.855 0.973 0.662 CB 1.546 75 residues pruned to eliminate duplicates Z: 38 50.581 2.136 0.771 0.911 0.973 0.649 CA 1.602 38 residues pruned to eliminate duplicates Z: 74 57.946 2.013 0.853 0.778 0.959 0.575 CB 1.484 74 residues pruned to eliminate duplicates Z: 42 49.930 2.090 0.747 0.944 0.976 0.659 CA 1.515 42 residues pruned to eliminate duplicates Z: 77 65.189 2.071 0.781 0.844 1.000 0.605 CA 1.509 77 residues pruned to eliminate duplicates Z: 40 51.877 2.151 0.822 0.906 0.949 0.667 CA 1.589 40 residues pruned to eliminate duplicates Z: 44 58.070 2.102 0.886 0.935 1.000 0.698 CA 1.556 44 residues pruned to eliminate duplicates Z: 79 61.675 2.016 0.903 0.799 0.949 0.564 CB 1.476 79 residues pruned to eliminate duplicates Z: 78 60.372 2.025 0.811 0.817 0.961 0.558 CB 1.482 79 residues pruned to eliminate duplicates Z: 42 56.764 2.106 0.873 0.948 0.976 0.610 CA 1.591 42 residues pruned to eliminate duplicates Z: 44 61.570 2.134 0.967 0.894 1.000 0.651 CA 1.606 44 residues pruned to eliminate duplicates Z: 77 69.361 2.100 0.888 0.858 0.961 0.697 CA 1.538 77 residues pruned to eliminate duplicates Z: 45 56.342 2.058 0.936 0.888 0.955 0.341 CB 1.610 45 residues pruned to eliminate duplicates Z: 45 58.389 2.061 1.022 0.894 0.955 0.409 CA 1.587 45 residues pruned to eliminate duplicates Z: 50 51.356 2.009 0.935 0.804 0.959 0.367 CB 1.509 50 residues pruned to eliminate duplicates Z: 45 60.733 2.079 1.004 0.909 1.000 0.386 CA 1.560 45 residues pruned to eliminate duplicates Z: 45 61.576 2.093 0.994 0.913 1.000 0.409 CA 1.574 45 residues pruned to eliminate duplicates Z: 45 59.735 2.052 1.025 0.873 0.977 0.409 CB 1.615 45 residues pruned to eliminate duplicates Z: 45 57.972 2.067 0.980 0.892 0.977 0.477 CB 1.569 45 residues pruned to eliminate duplicates Z: 45 61.153 2.086 1.028 0.895 0.977 0.386 CA 1.598 45 residues pruned to eliminate duplicates Z: 77 65.840 2.063 0.870 0.833 0.974 0.434 CB 1.509 77 residues pruned to eliminate duplicates Z: 79 71.697 2.132 0.814 0.873 0.962 0.500 CA 1.589 79 residues pruned to eliminate duplicates Z: 46 56.435 2.069 1.034 0.862 0.956 0.356 CB 1.536 46 residues pruned to eliminate duplicates Z: 46 57.764 2.080 0.945 0.868 0.978 0.400 CB 1.591 46 residues pruned to eliminate duplicates Z: 83 62.576 2.015 0.805 0.810 0.976 0.488 CB 1.486 83 residues pruned to eliminate duplicates Z: 45 66.594 2.118 1.087 0.913 0.977 0.409 CB 1.645 45 residues pruned to eliminate duplicates Z: 45 43.745 2.158 0.521 0.885 0.955 0.909 CA 1.521 45 residues pruned to eliminate duplicates Z: 83 60.536 2.095 0.657 0.815 0.976 0.854 CA 1.502 73 residues pruned to eliminate duplicates Z: 44 36.011 2.071 0.358 0.943 1.000 0.930 CA 1.354 44 residues pruned to eliminate duplicates Z: 78 58.436 2.101 0.711 0.792 0.961 0.740 CB 1.491 78 residues pruned to eliminate duplicates Z: 67 52.896 2.081 0.740 0.799 0.955 0.742 CA 1.450 67 residues pruned to eliminate duplicates Z: 44 35.088 2.065 0.348 0.940 1.000 0.884 CA 1.335 44 residues pruned to eliminate duplicates Z: 46 46.794 2.133 0.641 0.878 0.978 0.867 CA 1.479 46 residues pruned to eliminate duplicates Z: 81 60.434 2.097 0.684 0.826 0.963 0.788 CB 1.499 81 residues pruned to eliminate duplicates Z: 52 47.321 2.097 0.638 0.837 0.941 0.647 CA 1.533 52 residues pruned to eliminate duplicates Z: 79 64.448 2.132 0.793 0.818 0.949 0.628 CB 1.527 79 residues pruned to eliminate duplicates Z: 80 63.339 2.115 0.723 0.808 0.987 0.684 CB 1.514 80 residues pruned to eliminate duplicates Z: 44 36.323 2.128 0.309 0.943 0.977 0.791 CA 1.411 44 residues pruned to eliminate duplicates Z: 80 62.129 2.116 0.713 0.816 0.962 0.785 CB 1.523 80 residues pruned to eliminate duplicates Z: 43 47.006 2.114 0.593 0.939 1.000 0.810 CA 1.496 43 residues pruned to eliminate duplicates Z: 78 70.064 2.146 0.781 0.866 0.987 0.740 CB 1.549 79 residues pruned to eliminate duplicates Z: 42 54.281 2.145 0.763 0.940 1.000 0.756 CA 1.556 42 residues pruned to eliminate duplicates Z: 79 67.320 2.119 0.831 0.854 0.962 0.718 CA 1.508 79 residues pruned to eliminate duplicates Z: 45 56.178 2.160 0.812 0.902 0.955 0.705 CA 1.618 45 residues pruned to eliminate duplicates Z: 80 71.054 2.103 0.895 0.846 1.000 0.684 CB 1.490 79 residues pruned to eliminate duplicates Z: 41 48.930 2.203 0.543 0.961 0.975 0.725 CA 1.598 41 residues pruned to eliminate duplicates Z: 32 46.220 2.148 1.015 0.838 0.903 0.419 CB 1.587 32 residues pruned to eliminate duplicates Z: 45 52.080 2.159 0.755 0.903 0.955 0.682 CA 1.547 45 residues pruned to eliminate duplicates Z: 45 54.398 2.143 0.816 0.902 0.955 0.591 CA 1.575 45 residues pruned to eliminate duplicates Z: 46 58.784 2.154 0.951 0.877 0.956 0.667 CB 1.584 46 residues pruned to eliminate duplicates Z: 84 63.991 2.081 0.852 0.777 0.952 0.542 CB 1.499 84 residues pruned to eliminate duplicates Z: 32 56.088 2.203 1.058 0.961 0.968 0.548 CB 1.572 32 residues pruned to eliminate duplicates Z: 52 50.416 2.056 0.803 0.806 0.961 0.647 CB 1.518 52 residues pruned to eliminate duplicates Z: 78 71.604 2.142 0.891 0.849 0.974 0.519 CB 1.533 79 residues pruned to eliminate duplicates Z: 45 59.609 2.076 0.921 0.941 1.000 0.523 CA 1.564 45 residues pruned to eliminate duplicates Z: 78 70.960 2.130 0.932 0.838 0.974 0.636 CB 1.508 78 residues pruned to eliminate duplicates Z: 52 60.334 2.058 0.999 0.820 1.000 0.510 CB 1.555 52 residues pruned to eliminate duplicates Z: 50 59.721 2.125 0.944 0.865 0.959 0.490 CB 1.578 50 residues pruned to eliminate duplicates Z: 44 66.976 2.180 1.060 0.925 0.977 0.465 CB 1.634 44 residues pruned to eliminate duplicates Z: 46 55.453 2.135 0.987 0.874 0.933 0.244 CB 1.520 46 residues pruned to eliminate duplicates Z: 52 58.786 2.065 1.074 0.841 0.961 0.373 CB 1.492 52 residues pruned to eliminate duplicates Z: 42 26.681 1.924 0.627 0.645 0.854 0.707 CA 1.362 42 residues pruned to eliminate duplicates Z: 78 69.047 2.129 0.898 0.843 0.974 0.481 CB 1.489 78 residues pruned to eliminate duplicates Z: 85 64.720 2.078 0.921 0.810 0.940 0.464 CB 1.436 85 residues pruned to eliminate duplicates Z: 35 62.636 2.209 1.122 0.931 0.971 0.500 CB 1.650 35 residues pruned to eliminate duplicates Z: 50 46.773 2.035 0.960 0.754 0.898 0.490 CB 1.488 50 residues pruned to eliminate duplicates Z: 85 67.847 2.083 0.877 0.821 0.976 0.595 CB 1.468 85 residues pruned to eliminate duplicates Z: 79 71.559 2.125 0.954 0.832 0.987 0.590 CB 1.485 79 residues pruned to eliminate duplicates 85 residues left after pruning, divided into chains as follows: A: 85 CC for partial structure against native data = 30.71 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.424, Connect. = 0.706 for dens.mod. cycle 1 = 0.300, Contrast = 0.480, Connect. = 0.736 for dens.mod. cycle 2 = 0.300, Contrast = 0.529, Connect. = 0.766 for dens.mod. cycle 3 = 0.300, Contrast = 0.523, Connect. = 0.771 for dens.mod. cycle 4 = 0.300, Contrast = 0.523, Connect. = 0.774 for dens.mod. cycle 5 = 0.300, Contrast = 0.522, Connect. = 0.777 for dens.mod. cycle 6 = 0.300, Contrast = 0.522, Connect. = 0.779 for dens.mod. cycle 7 = 0.300, Contrast = 0.522, Connect. = 0.781 for dens.mod. cycle 8 = 0.300, Contrast = 0.523, Connect. = 0.782 for dens.mod. cycle 9 = 0.300, Contrast = 0.523, Connect. = 0.783 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 923 peaks > 0.5 sigma used to seed fragment search Space for about 191 unique residues taking solvent into account 208 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 25.886 2.086 0.461 0.858 0.941 0.529 CA 1.611 B: 27 37.257 2.121 0.643 0.917 0.962 0.923 CA 1.539 C: 43 72.770 2.228 1.001 0.960 1.000 0.476 CB 1.725 27 residues pruned to eliminate duplicates D: 17 37.047 2.202 0.872 0.878 1.000 0.875 CB 1.630 18 residues pruned to eliminate duplicates E: 44 39.905 2.197 0.323 0.940 1.000 0.884 CA 1.453 44 residues pruned to eliminate duplicates F: 20 35.261 2.105 0.724 0.874 1.000 0.789 CA 1.622 20 residues pruned to eliminate duplicates G: 43 43.537 2.208 0.416 0.935 1.000 0.952 CA 1.498 43 residues pruned to eliminate duplicates H: 42 71.220 2.279 1.000 0.943 0.976 0.537 CB 1.733 44 residues pruned to eliminate duplicates I: 43 48.233 2.232 0.476 0.944 1.000 0.905 CA 1.564 41 residues pruned to eliminate duplicates J: 35 33.287 2.130 0.421 0.891 0.971 0.912 CA 1.397 35 residues pruned to eliminate duplicates K: 44 40.687 2.188 0.341 0.931 0.977 0.953 CA 1.513 44 residues pruned to eliminate duplicates L: 37 43.142 2.148 0.638 0.908 0.917 0.583 CA 1.584 37 residues pruned to eliminate duplicates M: 17 33.301 2.198 0.672 0.840 1.000 0.750 CA 1.690 17 residues pruned to eliminate duplicates N: 44 72.907 2.222 1.143 0.950 0.953 0.465 CB 1.689 43 residues pruned to eliminate duplicates O: 16 29.238 2.171 0.597 0.868 0.933 0.733 CA 1.706 16 residues pruned to eliminate duplicates P: 44 64.138 2.213 0.895 0.949 0.977 0.558 CA 1.648 44 residues pruned to eliminate duplicates Q: 33 52.395 2.250 0.849 0.940 0.969 0.750 CA 1.596 33 residues pruned to eliminate duplicates R: 44 51.116 2.213 0.605 0.942 0.977 0.744 CA 1.559 44 residues pruned to eliminate duplicates S: 43 67.883 2.247 0.930 0.959 0.976 0.595 CA 1.697 43 residues pruned to eliminate duplicates T: 43 74.596 2.210 1.143 0.950 1.000 0.262 CB 1.676 44 residues pruned to eliminate duplicates U: 43 70.778 2.239 1.062 0.949 0.976 0.476 CB 1.672 43 residues pruned to eliminate duplicates V: 44 48.716 2.221 0.491 0.959 1.000 0.907 CA 1.537 44 residues pruned to eliminate duplicates W: 16 27.730 2.247 0.413 0.930 0.933 0.667 CA 1.689 16 residues pruned to eliminate duplicates X: 43 30.558 1.842 0.466 0.927 0.976 0.786 CA 1.254 Y: 31 53.060 2.208 0.965 0.938 0.967 0.600 CA 1.607 31 residues pruned to eliminate duplicates Z: 17 34.725 2.217 0.753 0.909 0.938 0.562 CA 1.691 17 residues pruned to eliminate duplicates Z: 30 48.169 2.192 0.866 0.942 0.966 0.586 CA 1.571 30 residues pruned to eliminate duplicates Z: 44 60.828 2.228 0.762 0.941 1.000 0.674 CA 1.641 44 residues pruned to eliminate duplicates Z: 44 66.993 2.208 0.930 0.943 0.977 0.488 CB 1.701 44 residues pruned to eliminate duplicates Z: 37 50.806 2.251 0.666 0.949 0.972 0.639 CA 1.602 37 residues pruned to eliminate duplicates Z: 17 27.590 2.149 0.548 0.833 1.000 0.688 CB 1.556 17 residues pruned to eliminate duplicates Z: 16 32.417 2.217 0.690 0.865 1.000 0.733 CB 1.637 16 residues pruned to eliminate duplicates Z: 17 32.813 2.198 0.712 0.850 1.000 0.688 CB 1.616 17 residues pruned to eliminate duplicates Z: 17 18.583 2.074 0.162 0.881 1.000 0.812 CB 1.396 Z: 41 54.489 2.277 0.717 0.941 0.950 0.700 CA 1.610 41 residues pruned to eliminate duplicates Z: 30 49.496 2.308 0.807 0.928 0.966 0.655 CA 1.599 30 residues pruned to eliminate duplicates Z: 31 28.497 1.914 0.481 0.943 0.967 0.833 CB 1.316 31 residues pruned to eliminate duplicates Z: 44 74.399 2.230 1.084 0.938 1.000 0.558 CB 1.697 44 residues pruned to eliminate duplicates Z: 76 61.796 2.216 0.647 0.795 0.947 0.733 CA 1.594 76 residues pruned to eliminate duplicates Z: 39 38.503 1.931 0.693 0.944 1.000 0.816 CA 1.323 39 residues pruned to eliminate duplicates Z: 18 25.280 2.078 0.609 0.836 1.000 0.529 CB 1.372 18 residues pruned to eliminate duplicates Z: 17 30.979 2.182 0.628 0.859 1.000 0.812 CA 1.604 17 residues pruned to eliminate duplicates Z: 39 43.312 1.941 0.924 0.931 0.947 0.447 CA 1.388 39 residues pruned to eliminate duplicates Z: 43 46.951 2.217 0.474 0.943 0.976 0.833 CA 1.574 43 residues pruned to eliminate duplicates Z: 16 27.092 2.174 0.893 0.897 0.867 0.333 CB 1.404 16 residues pruned to eliminate duplicates Z: 17 25.976 2.141 0.587 0.847 0.938 0.875 CB 1.514 17 residues pruned to eliminate duplicates Z: 44 40.453 2.210 0.309 0.947 1.000 0.930 CA 1.474 44 residues pruned to eliminate duplicates Z: 43 56.929 2.251 0.725 0.942 0.976 0.738 CA 1.607 43 residues pruned to eliminate duplicates Z: 45 57.789 2.196 0.662 0.935 1.000 0.795 CA 1.664 45 residues pruned to eliminate duplicates Z: 17 32.403 2.168 0.697 0.876 1.000 0.875 CA 1.600 17 residues pruned to eliminate duplicates Z: 28 38.762 1.974 0.920 0.951 1.000 0.296 CB 1.357 33 residues pruned to eliminate duplicates Z: 40 39.482 1.930 0.650 0.941 1.000 0.667 CB 1.378 38 residues pruned to eliminate duplicates Z: 35 52.883 2.230 0.775 0.932 0.971 0.765 CA 1.648 35 residues pruned to eliminate duplicates Z: 44 70.906 2.198 1.057 0.945 0.977 0.419 CA 1.695 43 residues pruned to eliminate duplicates Z: 18 18.783 2.095 0.350 0.836 0.882 0.588 CB 1.366 18 residues pruned to eliminate duplicates Z: 35 47.595 2.142 0.921 0.883 0.941 0.441 CA 1.523 35 residues pruned to eliminate duplicates Z: 43 49.359 2.241 0.540 0.949 0.952 0.738 CA 1.600 43 residues pruned to eliminate duplicates Z: 43 64.915 2.258 0.900 0.946 0.952 0.619 CA 1.695 43 residues pruned to eliminate duplicates Z: 33 33.401 2.079 0.740 0.797 0.906 0.531 CB 1.389 33 residues pruned to eliminate duplicates Z: 44 63.800 2.238 0.870 0.940 0.977 0.767 CA 1.653 44 residues pruned to eliminate duplicates Z: 38 44.763 1.944 0.900 0.933 1.000 0.486 CB 1.390 38 residues pruned to eliminate duplicates Z: 80 68.088 2.232 0.660 0.832 0.975 0.747 CA 1.593 79 residues pruned to eliminate duplicates Z: 18 31.179 2.091 0.901 0.873 0.882 0.529 CA 1.570 19 residues pruned to eliminate duplicates Z: 44 49.701 2.206 0.607 0.946 0.977 0.744 CA 1.513 44 residues pruned to eliminate duplicates Z: 18 20.244 2.021 0.447 0.904 0.941 0.529 CB 1.271 18 residues pruned to eliminate duplicates Z: 37 41.429 1.945 0.892 0.928 0.972 0.333 CB 1.352 37 residues pruned to eliminate duplicates Z: 42 39.264 2.225 0.326 0.938 0.976 0.805 CA 1.481 42 residues pruned to eliminate duplicates Z: 41 40.277 1.935 0.818 0.930 0.950 0.325 CB 1.332 41 residues pruned to eliminate duplicates Z: 38 35.661 1.920 0.556 0.938 1.000 0.838 CA 1.365 38 residues pruned to eliminate duplicates Z: 44 64.536 2.193 1.082 0.945 0.907 0.395 CB 1.645 44 residues pruned to eliminate duplicates Z: 15 17.304 1.836 0.450 0.901 1.000 1.000 CB 1.240 Z: 44 39.670 2.212 0.282 0.953 0.977 0.977 CA 1.503 44 residues pruned to eliminate duplicates Z: 44 66.255 2.202 0.982 0.930 0.953 0.302 CA 1.697 44 residues pruned to eliminate duplicates Z: 38 37.634 1.933 0.673 0.934 1.000 0.730 CA 1.334 40 residues pruned to eliminate duplicates Z: 17 28.698 2.164 0.542 0.841 1.000 0.750 CB 1.603 17 residues pruned to eliminate duplicates Z: 17 25.801 2.189 0.330 0.875 1.000 0.938 CB 1.611 17 residues pruned to eliminate duplicates Z: 41 40.161 1.917 0.708 0.942 0.975 0.525 CB 1.380 41 residues pruned to eliminate duplicates Z: 41 31.507 1.913 0.474 0.932 0.975 0.775 CA 1.265 38 residues pruned to eliminate duplicates Z: 17 20.771 2.018 0.499 0.899 1.000 0.438 CB 1.227 17 residues pruned to eliminate duplicates Z: 18 21.576 2.041 0.449 0.855 1.000 0.765 CB 1.306 18 residues pruned to eliminate duplicates Z: 18 21.471 2.072 0.395 0.886 0.941 0.765 CB 1.381 18 residues pruned to eliminate duplicates Z: 9 16.187 2.124 0.401 0.884 1.000 0.250 CB 1.390 9 residues pruned to eliminate duplicates Z: 19 23.200 2.027 0.408 0.918 1.000 0.944 CA 1.352 19 residues pruned to eliminate duplicates Z: 20 22.979 1.969 0.559 0.853 0.947 0.579 CB 1.340 20 residues pruned to eliminate duplicates Z: 42 28.231 1.890 0.313 0.935 1.000 0.951 CA 1.238 42 residues pruned to eliminate duplicates Z: 17 21.422 2.046 0.426 0.912 1.000 0.688 CB 1.300 17 residues pruned to eliminate duplicates Z: 43 42.413 2.265 0.308 0.939 1.000 1.000 CA 1.534 43 residues pruned to eliminate duplicates Z: 19 18.824 2.013 0.284 0.874 1.000 0.556 CB 1.249 19 residues pruned to eliminate duplicates Z: 32 26.435 1.932 0.374 0.917 0.968 0.806 CA 1.305 32 residues pruned to eliminate duplicates Z: 43 25.069 1.858 0.271 0.913 0.952 0.857 CA 1.217 42 residues pruned to eliminate duplicates Z: 18 19.713 2.059 0.329 0.868 0.941 0.529 CB 1.357 18 residues pruned to eliminate duplicates Z: 16 20.044 1.803 0.643 0.924 1.000 1.000 CB 1.227 15 residues pruned to eliminate duplicates Z: 41 39.524 1.920 0.705 0.920 0.975 0.675 CB 1.379 41 residues pruned to eliminate duplicates Z: 29 43.478 2.235 0.720 0.931 0.964 0.750 CA 1.549 29 residues pruned to eliminate duplicates Z: 14 17.467 1.900 0.445 0.894 1.000 0.846 CB 1.266 14 residues pruned to eliminate duplicates Z: 41 40.318 2.252 0.302 0.939 1.000 0.975 CA 1.511 41 residues pruned to eliminate duplicates Z: 37 35.160 1.949 0.536 0.937 1.000 0.833 CA 1.362 37 residues pruned to eliminate duplicates Z: 38 33.536 1.942 0.477 0.930 0.973 0.919 CA 1.381 38 residues pruned to eliminate duplicates Z: 41 28.143 1.923 0.309 0.912 0.975 0.825 CA 1.284 41 residues pruned to eliminate duplicates Z: 16 15.138 1.814 0.410 0.866 0.933 0.867 CB 1.198 16 residues pruned to eliminate duplicates Z: 40 31.281 1.894 0.476 0.929 1.000 0.795 CA 1.254 40 residues pruned to eliminate duplicates Z: 18 19.533 2.076 0.390 0.850 0.941 0.529 CB 1.292 18 residues pruned to eliminate duplicates Z: 41 33.851 1.903 0.655 0.925 0.950 0.725 CA 1.255 41 residues pruned to eliminate duplicates Z: 16 27.150 2.212 0.397 0.900 1.000 0.867 CB 1.620 16 residues pruned to eliminate duplicates Z: 18 22.159 2.084 0.458 0.876 0.941 0.824 CB 1.366 18 residues pruned to eliminate duplicates Z: 43 37.520 1.868 0.628 0.934 1.000 0.690 CA 1.328 43 residues pruned to eliminate duplicates Z: 38 44.021 1.952 0.826 0.926 1.000 0.622 CA 1.424 38 residues pruned to eliminate duplicates Z: 33 43.324 1.952 0.944 0.925 0.969 0.562 CA 1.462 33 residues pruned to eliminate duplicates Z: 37 28.960 1.894 0.411 0.943 1.000 0.750 CA 1.252 37 residues pruned to eliminate duplicates Z: 35 56.568 2.258 0.946 0.928 0.941 0.647 CA 1.643 35 residues pruned to eliminate duplicates Z: 44 64.257 2.186 1.008 0.940 0.930 0.465 CA 1.666 44 residues pruned to eliminate duplicates Z: 44 49.087 2.195 0.564 0.928 1.000 0.744 CA 1.528 44 residues pruned to eliminate duplicates Z: 40 63.236 2.291 0.775 0.952 1.000 0.872 CA 1.715 40 residues pruned to eliminate duplicates Z: 18 33.552 2.148 0.857 0.900 0.882 0.353 CB 1.652 18 residues pruned to eliminate duplicates Z: 44 44.002 2.197 0.449 0.937 0.953 0.814 CA 1.539 44 residues pruned to eliminate duplicates Z: 20 24.795 1.931 0.565 0.951 1.000 0.842 CB 1.297 21 residues pruned to eliminate duplicates Z: 17 22.413 2.076 0.434 0.866 0.938 0.812 CB 1.469 17 residues pruned to eliminate duplicates Z: 17 18.777 1.718 0.695 0.919 1.000 0.812 CB 1.136 17 residues pruned to eliminate duplicates Z: 16 16.510 1.804 0.380 0.875 1.000 0.867 CB 1.246 16 residues pruned to eliminate duplicates Z: 16 25.283 2.238 0.295 0.870 1.000 0.867 CA 1.644 16 residues pruned to eliminate duplicates Z: 16 21.467 1.792 0.718 0.904 1.000 1.000 CB 1.283 16 residues pruned to eliminate duplicates Z: 44 54.894 2.176 0.831 0.914 0.930 0.512 CA 1.597 44 residues pruned to eliminate duplicates Z: 38 35.247 1.919 0.572 0.940 1.000 0.676 CA 1.334 38 residues pruned to eliminate duplicates Z: 17 30.634 2.130 1.209 0.836 0.938 0.500 CB 1.300 17 residues pruned to eliminate duplicates Z: 16 18.120 1.797 0.438 0.908 1.000 0.933 CB 1.286 16 residues pruned to eliminate duplicates Z: 18 20.307 2.062 0.410 0.900 1.000 0.706 CB 1.210 18 residues pruned to eliminate duplicates Z: 16 14.048 1.735 0.285 0.944 1.000 1.000 CB 1.126 16 residues pruned to eliminate duplicates Z: 7 9.133 1.458 0.864 0.702 1.000 0.833 CB 1.142 7 residues pruned to eliminate duplicates Z: 20 11.269 1.537 0.650 0.796 0.842 0.579 CB 0.934 Z: 16 19.963 1.813 0.640 0.894 1.000 0.800 CB 1.243 16 residues pruned to eliminate duplicates Z: 43 40.784 1.874 0.827 0.926 0.952 0.476 CA 1.353 43 residues pruned to eliminate duplicates Z: 40 42.069 1.917 0.914 0.943 0.949 0.462 CB 1.341 40 residues pruned to eliminate duplicates Z: 17 15.902 1.705 0.535 0.882 1.000 0.688 CB 1.099 17 residues pruned to eliminate duplicates Z: 37 43.249 1.943 0.880 0.922 1.000 0.444 CB 1.388 37 residues pruned to eliminate duplicates Z: 30 29.599 1.943 0.530 0.966 1.000 0.828 CA 1.260 30 residues pruned to eliminate duplicates Z: 38 41.328 1.960 0.740 0.945 1.000 0.649 CA 1.378 38 residues pruned to eliminate duplicates Z: 17 14.392 1.627 0.728 0.908 0.938 0.625 CB 0.969 20 residues pruned to eliminate duplicates Z: 42 35.064 1.896 0.624 0.939 0.976 0.878 CA 1.267 42 residues pruned to eliminate duplicates Z: 13 4.410 1.643 0.251 0.356 0.833 0.333 CA 0.868 13 residues pruned to eliminate duplicates Z: 15 18.965 1.843 0.618 0.931 1.000 0.857 CB 1.187 15 residues pruned to eliminate duplicates Z: 43 48.472 2.215 0.540 0.935 1.000 0.738 CA 1.528 43 residues pruned to eliminate duplicates Z: 37 33.005 1.961 0.446 0.940 1.000 0.833 CA 1.347 37 residues pruned to eliminate duplicates Z: 41 43.799 1.937 0.804 0.946 0.975 0.525 CB 1.406 41 residues pruned to eliminate duplicates Z: 38 28.034 1.908 0.378 0.953 1.000 0.811 CA 1.207 38 residues pruned to eliminate duplicates Z: 42 37.602 1.903 0.643 0.941 0.976 0.805 CA 1.336 42 residues pruned to eliminate duplicates Z: 20 20.984 1.963 0.486 0.885 0.947 0.737 CB 1.257 20 residues pruned to eliminate duplicates Z: 17 25.220 2.128 0.474 0.852 0.938 0.938 CA 1.585 17 residues pruned to eliminate duplicates Z: 6 5.756 1.694 0.869 0.661 0.600 0.200 CA 1.168 6 residues pruned to eliminate duplicates Z: 38 35.200 1.953 0.567 0.931 1.000 0.865 CA 1.322 38 residues pruned to eliminate duplicates Z: 41 47.036 2.241 0.597 0.936 0.900 0.700 CA 1.608 41 residues pruned to eliminate duplicates Z: 41 29.966 1.911 0.383 0.928 0.975 0.825 CA 1.287 41 residues pruned to eliminate duplicates Z: 9 13.820 1.805 0.648 0.788 0.875 0.375 CB 1.458 9 residues pruned to eliminate duplicates Z: 16 18.281 1.761 0.558 0.880 1.000 0.600 CB 1.247 16 residues pruned to eliminate duplicates Z: 16 17.118 1.650 0.903 0.909 1.000 0.600 CB 0.999 17 residues pruned to eliminate duplicates Z: 45 61.747 2.172 1.006 0.904 0.909 0.614 CA 1.674 45 residues pruned to eliminate duplicates Z: 18 16.228 2.007 0.418 0.843 0.941 0.471 CB 1.095 18 residues pruned to eliminate duplicates Z: 41 40.017 1.922 0.867 0.946 0.900 0.400 CB 1.355 41 residues pruned to eliminate duplicates Z: 15 14.914 1.809 0.202 0.931 1.000 1.000 CB 1.281 15 residues pruned to eliminate duplicates Z: 38 43.295 1.956 0.884 0.947 0.946 0.541 CA 1.411 38 residues pruned to eliminate duplicates Z: 39 42.110 1.910 0.871 0.944 0.974 0.447 CB 1.359 39 residues pruned to eliminate duplicates Z: 16 13.311 1.668 0.707 0.893 0.933 0.600 CB 0.928 16 residues pruned to eliminate duplicates Z: 16 17.009 1.794 0.279 0.921 1.000 1.000 CB 1.347 16 residues pruned to eliminate duplicates Z: 15 11.096 1.706 0.428 0.851 1.000 0.571 CB 0.901 15 residues pruned to eliminate duplicates Z: 26 17.654 1.845 0.145 0.924 0.960 0.920 CA 1.223 26 residues pruned to eliminate duplicates Z: 20 32.521 1.935 0.963 0.912 1.000 0.474 CA 1.391 20 residues pruned to eliminate duplicates Z: 37 40.600 1.915 1.007 0.927 0.944 0.361 CB 1.307 37 residues pruned to eliminate duplicates Z: 15 11.076 1.687 0.478 0.893 1.000 0.571 CB 0.852 15 residues pruned to eliminate duplicates 9 1.115 1.250 0.276 0.289 0.625 0.375 CB 0.501 ? Z: 18 17.071 2.083 0.132 0.881 1.000 0.765 CB 1.271 18 residues pruned to eliminate duplicates Z: 36 37.532 1.933 0.660 0.915 1.000 0.686 CA 1.397 36 residues pruned to eliminate duplicates Z: 15 7.627 1.690 0.088 0.873 0.857 0.714 CB 0.941 15 residues pruned to eliminate duplicates Z: 16 18.596 1.816 0.584 0.921 1.000 0.800 CB 1.175 16 residues pruned to eliminate duplicates Z: 37 64.104 2.210 1.045 0.968 0.944 0.500 CA 1.705 37 residues pruned to eliminate duplicates Z: 10 10.478 1.842 0.024 0.900 1.000 1.000 CA 1.322 10 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 85 68.785 2.218 0.621 0.798 0.988 0.679 CA 1.628 126 residues pruned to eliminate duplicates Z: 87 62.645 2.164 0.601 0.779 0.965 0.744 CA 1.579 87 residues pruned to eliminate duplicates Z: 86 59.416 2.201 0.496 0.796 0.941 0.741 CA 1.605 86 residues pruned to eliminate duplicates Z: 78 64.929 2.255 0.526 0.852 0.961 0.844 CA 1.654 78 residues pruned to eliminate duplicates Z: 80 60.701 2.222 0.566 0.812 0.949 0.722 CA 1.575 80 residues pruned to eliminate duplicates Z: 66 58.753 2.229 0.572 0.827 0.985 0.708 CA 1.591 66 residues pruned to eliminate duplicates Z: 79 64.999 2.227 0.570 0.844 0.962 0.782 CA 1.628 79 residues pruned to eliminate duplicates Z: 78 71.089 2.261 0.619 0.856 0.987 0.675 CA 1.653 78 residues pruned to eliminate duplicates Z: 78 65.953 2.258 0.610 0.848 0.948 0.805 CA 1.618 78 residues pruned to eliminate duplicates Z: 79 70.155 2.241 0.667 0.839 0.962 0.731 CA 1.652 79 residues pruned to eliminate duplicates Z: 79 68.355 2.242 0.597 0.842 0.987 0.744 CA 1.632 79 residues pruned to eliminate duplicates Z: 86 63.579 2.189 0.548 0.795 0.988 0.765 CA 1.590 86 residues pruned to eliminate duplicates Z: 79 65.110 2.223 0.627 0.824 0.936 0.718 CA 1.645 79 residues pruned to eliminate duplicates Z: 84 68.381 2.229 0.575 0.816 1.000 0.723 CA 1.625 84 residues pruned to eliminate duplicates Z: 36 40.298 2.138 0.744 0.736 0.943 0.571 CB 1.568 36 residues pruned to eliminate duplicates Z: 79 65.467 2.235 0.567 0.829 0.974 0.782 CA 1.635 79 residues pruned to eliminate duplicates Z: 79 71.266 2.233 0.703 0.842 0.974 0.654 CA 1.622 79 residues pruned to eliminate duplicates Z: 19 20.071 2.055 0.451 0.786 0.889 0.667 CB 1.388 19 residues pruned to eliminate duplicates Z: 38 37.851 2.167 0.714 0.784 0.919 0.703 CB 1.421 38 residues pruned to eliminate duplicates Z: 76 68.471 2.252 0.612 0.855 0.973 0.747 CA 1.651 76 residues pruned to eliminate duplicates Z: 85 68.485 2.211 0.643 0.822 0.964 0.738 CA 1.614 85 residues pruned to eliminate duplicates Z: 85 66.887 2.207 0.699 0.800 0.917 0.679 CB 1.634 85 residues pruned to eliminate duplicates Z: 71 47.660 2.121 0.463 0.795 0.929 0.700 CA 1.527 71 residues pruned to eliminate duplicates Z: 79 70.298 2.254 0.609 0.848 0.987 0.769 CA 1.649 79 residues pruned to eliminate duplicates Z: 65 57.642 2.196 0.703 0.741 0.969 0.672 CB 1.603 65 residues pruned to eliminate duplicates Z: 85 66.428 2.204 0.605 0.811 0.988 0.702 CA 1.582 85 residues pruned to eliminate duplicates Z: 85 69.300 2.227 0.677 0.812 0.964 0.738 CA 1.601 85 residues pruned to eliminate duplicates Z: 86 67.862 2.194 0.689 0.797 0.976 0.729 CA 1.569 86 residues pruned to eliminate duplicates Z: 85 62.466 2.200 0.593 0.808 0.952 0.750 CA 1.561 85 residues pruned to eliminate duplicates Z: 85 70.111 2.209 0.650 0.805 0.988 0.786 CA 1.628 85 residues pruned to eliminate duplicates Z: 82 65.717 2.209 0.634 0.811 0.975 0.741 CA 1.582 82 residues pruned to eliminate duplicates Z: 79 65.077 2.233 0.613 0.847 0.949 0.833 CA 1.601 79 residues pruned to eliminate duplicates Z: 79 64.651 2.227 0.600 0.846 0.974 0.769 CA 1.567 79 residues pruned to eliminate duplicates Z: 67 60.743 2.190 0.702 0.797 0.970 0.742 CA 1.595 67 residues pruned to eliminate duplicates Z: 85 65.035 2.213 0.596 0.817 0.964 0.762 CA 1.581 85 residues pruned to eliminate duplicates Z: 86 64.695 2.184 0.590 0.809 0.965 0.718 CA 1.600 86 residues pruned to eliminate duplicates Z: 79 68.514 2.230 0.676 0.840 0.974 0.756 CA 1.590 79 residues pruned to eliminate duplicates Z: 77 67.870 2.259 0.577 0.864 0.987 0.724 CA 1.624 77 residues pruned to eliminate duplicates Z: 75 74.472 2.271 0.704 0.868 1.000 0.743 CA 1.635 75 residues pruned to eliminate duplicates Z: 80 69.939 2.232 0.696 0.837 0.975 0.734 CA 1.595 80 residues pruned to eliminate duplicates Z: 86 71.166 2.197 0.712 0.808 0.976 0.682 CA 1.607 86 residues pruned to eliminate duplicates Z: 66 67.747 2.242 0.808 0.814 0.985 0.615 CA 1.603 66 residues pruned to eliminate duplicates Z: 65 65.793 2.249 0.766 0.813 0.969 0.688 CA 1.628 65 residues pruned to eliminate duplicates Z: 51 47.955 2.227 0.517 0.820 0.960 0.680 CA 1.585 51 residues pruned to eliminate duplicates Z: 85 68.444 2.209 0.694 0.810 0.952 0.679 CA 1.599 85 residues pruned to eliminate duplicates Z: 45 60.473 2.299 0.724 0.890 1.000 0.727 CA 1.655 45 residues pruned to eliminate duplicates Z: 84 71.988 2.207 0.695 0.818 0.988 0.723 CA 1.623 84 residues pruned to eliminate duplicates Z: 79 71.034 2.246 0.713 0.842 0.962 0.692 CA 1.620 79 residues pruned to eliminate duplicates Z: 79 70.910 2.229 0.719 0.839 0.949 0.692 CA 1.649 79 residues pruned to eliminate duplicates Z: 79 70.013 2.218 0.742 0.851 0.949 0.641 CA 1.601 79 residues pruned to eliminate duplicates Z: 57 44.401 2.117 0.531 0.733 0.946 0.696 CA 1.569 57 residues pruned to eliminate duplicates Z: 84 69.628 2.215 0.696 0.818 0.952 0.675 CA 1.621 84 residues pruned to eliminate duplicates Z: 69 74.701 2.250 0.832 0.850 0.985 0.676 CA 1.653 68 residues pruned to eliminate duplicates Z: 30 47.681 2.232 0.815 0.938 0.966 0.690 CA 1.574 30 residues pruned to eliminate duplicates Z: 63 66.207 2.217 0.771 0.865 0.968 0.742 CA 1.621 63 residues pruned to eliminate duplicates Z: 85 70.525 2.201 0.743 0.810 0.952 0.655 CA 1.608 85 residues pruned to eliminate duplicates Z: 82 78.864 2.245 0.792 0.833 0.988 0.691 CA 1.655 83 residues pruned to eliminate duplicates Z: 45 52.685 2.151 0.684 0.934 1.000 0.773 CA 1.530 45 residues pruned to eliminate duplicates Z: 78 74.517 2.229 0.734 0.862 0.987 0.675 CA 1.634 78 residues pruned to eliminate duplicates Z: 79 76.541 2.242 0.797 0.845 0.974 0.628 CB 1.641 79 residues pruned to eliminate duplicates Z: 47 56.638 2.260 0.782 0.871 0.913 0.717 CA 1.657 47 residues pruned to eliminate duplicates Z: 80 76.832 2.224 0.847 0.839 0.962 0.544 CB 1.633 80 residues pruned to eliminate duplicates Z: 86 73.073 2.180 0.838 0.794 0.953 0.506 CB 1.604 86 residues pruned to eliminate duplicates Z: 44 69.119 2.286 0.918 0.920 0.977 0.581 CA 1.733 44 residues pruned to eliminate duplicates Z: 85 73.841 2.190 0.778 0.807 0.976 0.536 CB 1.621 85 residues pruned to eliminate duplicates Z: 85 78.215 2.218 0.843 0.819 0.976 0.571 CB 1.622 85 residues pruned to eliminate duplicates Z: 85 75.424 2.197 0.832 0.824 0.976 0.643 CB 1.582 85 residues pruned to eliminate duplicates Z: 78 83.521 2.249 0.876 0.866 0.987 0.584 CB 1.673 78 residues pruned to eliminate duplicates Z: 44 70.253 2.234 1.000 0.947 0.977 0.535 CA 1.697 44 residues pruned to eliminate duplicates Z: 77 69.285 2.191 0.810 0.832 0.934 0.461 CB 1.611 77 residues pruned to eliminate duplicates Z: 78 82.436 2.248 0.957 0.859 0.948 0.468 CB 1.656 78 residues pruned to eliminate duplicates Z: 78 87.106 2.254 0.970 0.861 0.987 0.662 CB 1.664 78 residues pruned to eliminate duplicates Z: 58 49.390 2.129 0.611 0.764 0.965 0.737 CA 1.564 58 residues pruned to eliminate duplicates Z: 81 81.973 2.216 0.945 0.844 0.988 0.600 CB 1.602 81 residues pruned to eliminate duplicates Z: 78 83.791 2.259 0.924 0.859 0.974 0.532 CB 1.661 78 residues pruned to eliminate duplicates Z: 44 75.338 2.220 1.157 0.926 1.000 0.512 CA 1.682 44 residues pruned to eliminate duplicates Z: 44 70.161 2.200 1.155 0.926 0.953 0.512 CB 1.659 44 residues pruned to eliminate duplicates Z: 7 4.205 1.648 0.570 0.414 0.667 0.333 CA 1.089 Z: 6 4.104 1.723 0.299 0.497 0.600 0.400 CB 1.370 6 residues pruned to eliminate duplicates Z: 8 9.339 1.878 0.872 0.633 0.714 0.286 CA 1.241 7 residues pruned to eliminate duplicates Z: 38 49.343 1.969 1.051 0.932 1.000 0.270 CB 1.402 8 residues pruned to eliminate duplicates Z: 41 45.065 1.939 1.011 0.941 0.925 0.300 CB 1.370 41 residues pruned to eliminate duplicates 146 residues left after pruning, divided into chains as follows: A: 16 B: 14 C: 78 D: 38 CC for partial structure against native data = 48.85 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.373, Connect. = 0.731 for dens.mod. cycle 1 = 0.300, Contrast = 0.422, Connect. = 0.758 for dens.mod. cycle 2 = 0.300, Contrast = 0.497, Connect. = 0.784 for dens.mod. cycle 3 = 0.300, Contrast = 0.499, Connect. = 0.783 for dens.mod. cycle 4 = 0.300, Contrast = 0.505, Connect. = 0.783 for dens.mod. cycle 5 = 0.300, Contrast = 0.507, Connect. = 0.783 for dens.mod. cycle 6 = 0.300, Contrast = 0.512, Connect. = 0.785 for dens.mod. cycle 7 = 0.300, Contrast = 0.513, Connect. = 0.785 for dens.mod. cycle 8 = 0.300, Contrast = 0.517, Connect. = 0.786 for dens.mod. cycle 9 = 0.300, Contrast = 0.518, Connect. = 0.786 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 900 peaks > 0.5 sigma used to seed fragment search Space for about 191 unique residues taking solvent into account 205 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 41 40.284 2.081 0.540 0.934 0.950 0.600 CA 1.459 B: 17 35.203 2.163 0.877 0.872 1.000 0.625 CB 1.580 C: 45 64.355 2.105 1.015 0.941 0.977 0.545 CA 1.625 D: 16 33.139 2.222 0.681 0.888 1.000 0.867 CB 1.650 16 residues pruned to eliminate duplicates E: 35 37.968 2.115 0.429 0.954 1.000 0.765 CA 1.482 38 residues pruned to eliminate duplicates F: 17 26.529 2.136 0.463 0.875 1.000 0.812 CB 1.543 17 residues pruned to eliminate duplicates G: 33 42.115 2.131 0.691 0.938 1.000 0.750 CA 1.437 33 residues pruned to eliminate duplicates H: 18 28.409 2.053 0.679 0.880 1.000 0.412 CB 1.449 18 residues pruned to eliminate duplicates I: 39 47.314 2.067 0.785 0.933 0.947 0.553 CA 1.533 38 residues pruned to eliminate duplicates J: 39 54.067 2.114 0.817 0.939 1.000 0.474 CA 1.587 39 residues pruned to eliminate duplicates K: 44 42.823 2.132 0.494 0.932 1.000 0.953 CA 1.431 44 residues pruned to eliminate duplicates L: 17 31.426 2.119 0.623 0.908 1.000 0.938 CA 1.623 17 residues pruned to eliminate duplicates M: 24 43.688 2.186 0.953 0.927 0.913 0.348 CB 1.637 25 residues pruned to eliminate duplicates N: 45 48.007 2.108 0.654 0.923 0.977 0.773 CA 1.493 45 residues pruned to eliminate duplicates O: 42 65.322 2.210 0.973 0.966 0.951 0.439 CA 1.678 42 residues pruned to eliminate duplicates P: 17 31.537 2.155 0.690 0.856 1.000 0.875 CB 1.596 17 residues pruned to eliminate duplicates Q: 45 64.399 2.129 1.027 0.935 0.955 0.341 CA 1.642 45 residues pruned to eliminate duplicates R: 42 44.907 2.152 0.568 0.958 0.976 0.756 CA 1.460 42 residues pruned to eliminate duplicates S: 44 65.557 2.151 1.052 0.950 0.953 0.395 CB 1.638 44 residues pruned to eliminate duplicates T: 28 40.873 2.150 0.689 0.943 0.926 0.778 CB 1.621 28 residues pruned to eliminate duplicates U: 42 43.015 2.195 0.384 0.967 1.000 0.902 CA 1.507 42 residues pruned to eliminate duplicates V: 38 52.491 2.120 0.806 0.935 1.000 0.595 CA 1.571 38 residues pruned to eliminate duplicates W: 43 55.721 2.170 0.722 0.956 1.000 0.810 CA 1.580 43 residues pruned to eliminate duplicates X: 41 57.270 2.070 1.016 0.940 0.975 0.350 CB 1.545 39 residues pruned to eliminate duplicates Y: 17 28.109 2.153 0.454 0.859 1.000 0.875 CB 1.653 17 residues pruned to eliminate duplicates Z: 42 67.820 2.218 1.005 0.964 0.976 0.537 CB 1.667 42 residues pruned to eliminate duplicates Z: 38 60.304 2.148 0.933 0.946 1.000 0.486 CA 1.651 38 residues pruned to eliminate duplicates Z: 29 36.790 2.114 0.578 0.925 1.000 0.929 CA 1.463 29 residues pruned to eliminate duplicates Z: 17 26.963 2.112 0.464 0.885 1.000 0.938 CB 1.574 17 residues pruned to eliminate duplicates Z: 16 23.396 1.992 0.565 0.905 0.933 0.867 CB 1.478 Z: 38 34.323 2.090 0.372 0.933 0.973 0.784 CA 1.411 38 residues pruned to eliminate duplicates Z: 43 47.571 2.140 0.648 0.895 0.952 0.833 CA 1.566 43 residues pruned to eliminate duplicates Z: 44 57.633 2.138 0.952 0.947 0.884 0.419 CB 1.647 44 residues pruned to eliminate duplicates Z: 32 52.546 2.183 0.905 0.961 0.968 0.613 CB 1.605 32 residues pruned to eliminate duplicates Z: 20 38.913 2.135 0.809 0.942 1.000 0.474 CA 1.603 20 residues pruned to eliminate duplicates Z: 35 45.672 2.112 0.887 0.914 0.971 0.706 CA 1.432 35 residues pruned to eliminate duplicates Z: 38 45.054 2.108 0.628 0.949 1.000 0.757 CA 1.490 38 residues pruned to eliminate duplicates Z: 23 21.266 2.113 0.257 0.894 0.864 0.682 CA 1.418 23 residues pruned to eliminate duplicates Z: 44 62.995 2.159 1.001 0.945 0.953 0.488 CA 1.614 44 residues pruned to eliminate duplicates Z: 18 25.440 2.041 0.491 0.867 1.000 0.882 CB 1.483 18 residues pruned to eliminate duplicates Z: 17 22.575 1.895 0.670 0.906 1.000 0.875 CB 1.269 16 residues pruned to eliminate duplicates Z: 43 35.208 2.129 0.308 0.920 0.976 0.833 CA 1.408 43 residues pruned to eliminate duplicates Z: 16 27.477 1.990 0.711 0.940 1.000 0.800 CB 1.447 17 residues pruned to eliminate duplicates Z: 41 34.362 2.071 0.291 0.948 0.975 0.850 CA 1.439 41 residues pruned to eliminate duplicates Z: 17 32.569 2.144 0.736 0.872 1.000 0.625 CB 1.594 17 residues pruned to eliminate duplicates Z: 16 32.105 2.224 0.584 0.908 1.000 0.733 CB 1.672 16 residues pruned to eliminate duplicates Z: 41 37.724 2.193 0.257 0.952 1.000 0.850 CA 1.490 41 residues pruned to eliminate duplicates Z: 36 54.047 2.095 0.931 0.955 0.971 0.486 CA 1.598 36 residues pruned to eliminate duplicates Z: 27 30.136 2.055 0.460 0.892 1.000 0.885 CA 1.415 27 residues pruned to eliminate duplicates Z: 36 55.692 2.183 0.939 0.940 0.971 0.486 CA 1.590 36 residues pruned to eliminate duplicates Z: 39 56.528 2.114 0.951 0.943 0.974 0.579 CB 1.583 39 residues pruned to eliminate duplicates Z: 44 49.212 2.132 0.673 0.944 0.977 0.791 CA 1.492 44 residues pruned to eliminate duplicates Z: 38 45.246 2.098 0.595 0.951 1.000 0.649 CA 1.532 38 residues pruned to eliminate duplicates Z: 38 41.306 2.094 0.589 0.927 0.973 0.676 CA 1.471 38 residues pruned to eliminate duplicates Z: 38 50.982 2.116 0.808 0.934 0.973 0.568 CA 1.570 38 residues pruned to eliminate duplicates Z: 15 23.220 2.049 0.586 0.917 1.000 0.929 CB 1.349 15 residues pruned to eliminate duplicates Z: 38 42.022 2.124 0.484 0.942 1.000 0.838 CA 1.520 38 residues pruned to eliminate duplicates Z: 17 25.984 2.134 0.401 0.887 1.000 0.812 CB 1.567 17 residues pruned to eliminate duplicates Z: 17 22.696 1.896 0.796 0.907 1.000 0.562 CB 1.184 17 residues pruned to eliminate duplicates Z: 31 42.029 2.121 0.771 0.941 1.000 0.833 CA 1.418 31 residues pruned to eliminate duplicates Z: 38 33.714 2.077 0.395 0.923 1.000 0.838 CA 1.345 38 residues pruned to eliminate duplicates Z: 38 53.377 2.122 0.846 0.936 0.973 0.568 CA 1.603 38 residues pruned to eliminate duplicates Z: 18 19.728 1.913 0.384 0.930 1.000 0.765 CB 1.264 Z: 42 57.977 2.202 0.796 0.951 0.976 0.659 CA 1.618 42 residues pruned to eliminate duplicates Z: 36 29.507 2.052 0.256 0.937 1.000 0.971 CA 1.347 36 residues pruned to eliminate duplicates Z: 17 16.673 1.961 0.634 0.877 0.875 0.625 CB 1.080 17 residues pruned to eliminate duplicates Z: 39 50.743 2.206 0.669 0.959 1.000 0.789 CA 1.532 39 residues pruned to eliminate duplicates Z: 42 39.960 2.191 0.394 0.945 0.951 0.732 CA 1.486 42 residues pruned to eliminate duplicates Z: 38 46.452 2.106 0.645 0.954 1.000 0.784 CA 1.517 38 residues pruned to eliminate duplicates Z: 20 24.724 2.143 0.300 0.937 0.895 0.579 CA 1.584 20 residues pruned to eliminate duplicates Z: 41 56.225 2.025 1.006 0.955 1.000 0.450 CB 1.505 41 residues pruned to eliminate duplicates Z: 79 70.144 2.173 0.756 0.846 0.974 0.705 CA 1.587 80 residues pruned to eliminate duplicates Z: 43 37.332 1.967 0.612 0.890 0.929 0.762 CA 1.407 43 residues pruned to eliminate duplicates Z: 17 25.180 1.901 0.769 0.929 1.000 0.625 CB 1.310 17 residues pruned to eliminate duplicates Z: 17 34.858 2.119 0.925 0.868 0.938 0.562 CB 1.666 17 residues pruned to eliminate duplicates Z: 30 35.385 2.129 0.594 0.920 0.966 0.897 CA 1.412 30 residues pruned to eliminate duplicates Z: 29 40.036 2.077 0.965 0.886 0.929 0.393 CA 1.440 29 residues pruned to eliminate duplicates Z: 33 40.413 2.108 0.591 0.949 0.969 0.750 CA 1.517 33 residues pruned to eliminate duplicates Z: 44 51.164 2.137 0.709 0.941 0.977 0.744 CA 1.519 44 residues pruned to eliminate duplicates Z: 34 43.275 2.036 0.894 0.877 0.939 0.545 CA 1.510 34 residues pruned to eliminate duplicates Z: 17 24.025 1.919 0.614 0.916 1.000 0.875 CB 1.369 17 residues pruned to eliminate duplicates Z: 24 42.711 2.049 1.028 0.915 0.957 0.391 CB 1.583 24 residues pruned to eliminate duplicates Z: 41 47.308 2.068 0.691 0.945 0.975 0.625 CA 1.517 41 residues pruned to eliminate duplicates Z: 14 17.621 1.959 0.559 0.935 1.000 0.923 CB 1.115 Z: 41 46.691 2.021 0.730 0.942 0.975 0.525 CA 1.501 41 residues pruned to eliminate duplicates Z: 17 21.777 1.897 0.599 0.886 1.000 0.625 CB 1.295 17 residues pruned to eliminate duplicates Z: 38 33.408 2.079 0.291 0.928 0.973 0.811 CA 1.474 38 residues pruned to eliminate duplicates Z: 18 18.931 2.032 0.434 0.884 0.941 0.588 CB 1.209 18 residues pruned to eliminate duplicates Z: 40 36.722 2.071 0.400 0.934 1.000 0.846 CA 1.414 40 residues pruned to eliminate duplicates Z: 17 28.059 2.130 0.542 0.856 1.000 0.875 CB 1.576 17 residues pruned to eliminate duplicates Z: 41 61.101 2.200 0.918 0.954 0.950 0.275 CB 1.657 41 residues pruned to eliminate duplicates Z: 36 48.249 2.091 0.708 0.956 1.000 0.600 CA 1.569 36 residues pruned to eliminate duplicates Z: 33 50.762 2.215 0.787 0.949 0.969 0.625 CA 1.615 33 residues pruned to eliminate duplicates Z: 17 33.883 2.128 0.970 0.845 1.000 0.375 CB 1.503 17 residues pruned to eliminate duplicates Z: 39 47.179 2.086 0.667 0.967 0.974 0.789 CA 1.540 39 residues pruned to eliminate duplicates Z: 38 45.052 2.100 0.563 0.937 1.000 0.649 CA 1.571 38 residues pruned to eliminate duplicates Z: 19 17.584 1.970 0.202 0.884 1.000 0.889 CB 1.265 19 residues pruned to eliminate duplicates Z: 20 21.633 1.933 0.449 0.884 1.000 0.632 CA 1.280 20 residues pruned to eliminate duplicates Z: 16 24.459 1.947 0.885 0.892 1.000 0.400 CB 1.236 16 residues pruned to eliminate duplicates Z: 42 53.475 2.024 0.925 0.940 0.951 0.537 CB 1.565 42 residues pruned to eliminate duplicates Z: 17 27.507 2.115 0.459 0.917 1.000 1.000 CA 1.573 17 residues pruned to eliminate duplicates Z: 16 39.189 2.214 1.050 0.889 1.000 0.667 CB 1.605 16 residues pruned to eliminate duplicates Z: 13 16.879 1.970 0.590 0.913 1.000 0.750 CB 1.101 13 residues pruned to eliminate duplicates Z: 31 38.084 2.104 0.514 0.945 1.000 0.800 CA 1.510 31 residues pruned to eliminate duplicates Z: 38 47.950 2.102 0.682 0.946 1.000 0.541 CA 1.542 38 residues pruned to eliminate duplicates Z: 37 41.580 2.125 0.564 0.947 0.944 0.778 CA 1.525 37 residues pruned to eliminate duplicates Z: 16 22.496 2.012 0.443 0.922 1.000 0.800 CB 1.406 16 residues pruned to eliminate duplicates Z: 38 49.008 2.099 0.690 0.935 1.000 0.757 CA 1.582 38 residues pruned to eliminate duplicates Z: 16 17.273 1.844 0.282 0.925 1.000 0.933 CB 1.324 16 residues pruned to eliminate duplicates Z: 38 59.105 2.118 0.979 0.951 1.000 0.432 CB 1.597 38 residues pruned to eliminate duplicates Z: 17 23.463 1.859 0.736 0.881 1.000 0.812 CB 1.316 16 residues pruned to eliminate duplicates Z: 10 13.316 1.925 0.785 0.923 1.000 0.556 CB 0.908 10 residues pruned to eliminate duplicates Z: 41 37.341 2.191 0.235 0.959 1.000 0.975 CA 1.495 41 residues pruned to eliminate duplicates Z: 18 18.673 1.990 0.507 0.889 0.941 0.706 CB 1.155 18 residues pruned to eliminate duplicates Z: 11 12.886 1.800 0.219 0.827 1.000 0.700 CB 1.399 11 residues pruned to eliminate duplicates Z: 15 16.445 2.153 -0.051 0.912 1.000 1.000 CB 1.524 15 residues pruned to eliminate duplicates Z: 17 29.407 2.142 0.552 0.862 1.000 0.750 CB 1.624 17 residues pruned to eliminate duplicates Z: 44 39.034 2.125 0.362 0.946 1.000 0.953 CA 1.423 44 residues pruned to eliminate duplicates Z: 16 25.912 2.177 0.325 0.914 1.000 0.933 CA 1.641 16 residues pruned to eliminate duplicates Z: 44 59.109 2.154 0.840 0.950 0.977 0.791 CA 1.605 44 residues pruned to eliminate duplicates Z: 19 18.038 1.904 0.526 0.822 0.944 0.611 CB 1.172 19 residues pruned to eliminate duplicates Z: 18 19.286 1.992 0.436 0.891 1.000 0.706 CB 1.175 18 residues pruned to eliminate duplicates Z: 16 15.757 1.877 0.608 0.903 0.933 0.867 CB 1.029 14 residues pruned to eliminate duplicates Z: 15 17.715 1.949 0.656 0.939 1.000 0.929 CB 1.020 16 residues pruned to eliminate duplicates Z: 18 14.604 1.750 0.478 0.829 1.000 0.529 CB 1.030 18 residues pruned to eliminate duplicates Z: 16 13.743 1.870 0.339 0.862 0.933 0.800 CB 1.115 16 residues pruned to eliminate duplicates Z: 17 24.452 1.871 0.747 0.855 1.000 0.625 CB 1.380 17 residues pruned to eliminate duplicates Z: 18 18.609 1.980 0.454 0.908 0.882 0.588 CB 1.262 18 residues pruned to eliminate duplicates Z: 19 18.774 2.000 0.415 0.878 0.889 0.722 CB 1.277 19 residues pruned to eliminate duplicates Z: 19 18.641 1.908 0.442 0.878 0.944 0.722 CB 1.227 19 residues pruned to eliminate duplicates Z: 38 39.784 2.094 0.465 0.926 1.000 0.811 CA 1.495 38 residues pruned to eliminate duplicates Z: 15 13.955 1.904 0.423 0.920 0.929 0.786 CB 1.044 15 residues pruned to eliminate duplicates Z: 17 33.853 2.161 0.947 0.884 1.000 0.812 CB 1.454 17 residues pruned to eliminate duplicates Z: 17 27.709 2.105 0.732 0.825 0.938 0.750 CB 1.530 17 residues pruned to eliminate duplicates Z: 42 64.314 2.208 0.957 0.962 0.951 0.439 CB 1.671 42 residues pruned to eliminate duplicates Z: 31 31.983 2.086 0.452 0.923 0.967 0.667 CA 1.402 31 residues pruned to eliminate duplicates Z: 17 14.719 1.880 0.357 0.910 0.875 0.625 CB 1.169 17 residues pruned to eliminate duplicates Z: 17 24.717 2.067 0.371 0.893 1.000 0.875 CA 1.566 17 residues pruned to eliminate duplicates Z: 14 17.109 1.984 0.451 0.926 1.000 0.923 CB 1.155 14 residues pruned to eliminate duplicates Z: 36 31.700 2.083 0.271 0.921 0.971 0.829 CA 1.467 36 residues pruned to eliminate duplicates Z: 19 18.354 1.930 0.378 0.882 1.000 0.889 CB 1.177 19 residues pruned to eliminate duplicates Z: 20 20.794 1.888 0.569 0.881 1.000 0.789 CA 1.166 20 residues pruned to eliminate duplicates Z: 16 12.900 1.857 0.293 0.833 0.933 0.533 CB 1.116 16 residues pruned to eliminate duplicates Z: 6 4.830 1.828 0.057 0.475 0.800 0.800 CB 1.433 6 residues pruned to eliminate duplicates Z: 19 17.495 1.915 0.535 0.820 0.889 0.611 CB 1.195 19 residues pruned to eliminate duplicates Z: 43 66.232 2.172 0.992 0.964 0.976 0.548 CA 1.653 43 residues pruned to eliminate duplicates Z: 16 16.620 2.005 0.316 0.880 0.867 0.733 CB 1.359 16 residues pruned to eliminate duplicates Z: 38 42.521 2.072 0.624 0.919 0.973 0.703 CA 1.504 38 residues pruned to eliminate duplicates Z: 15 13.732 1.907 0.545 0.903 1.000 0.643 CB 0.888 15 residues pruned to eliminate duplicates Z: 16 16.377 1.994 0.271 0.878 0.933 0.800 CB 1.296 16 residues pruned to eliminate duplicates Z: 38 51.966 2.115 0.823 0.940 1.000 0.568 CA 1.539 41 residues pruned to eliminate duplicates Z: 24 36.945 2.164 0.732 0.936 0.913 0.652 CA 1.567 24 residues pruned to eliminate duplicates Z: 41 34.815 2.171 0.226 0.929 1.000 0.975 CA 1.447 41 residues pruned to eliminate duplicates Z: 16 35.786 2.190 0.966 0.899 1.000 0.400 CB 1.534 16 residues pruned to eliminate duplicates Z: 18 19.643 1.977 0.490 0.865 1.000 0.588 CB 1.185 18 residues pruned to eliminate duplicates Z: 38 37.023 2.050 0.424 0.907 0.973 0.784 CA 1.523 38 residues pruned to eliminate duplicates Z: 11 14.845 1.769 0.882 0.851 0.900 0.600 CB 1.159 11 residues pruned to eliminate duplicates Z: 38 43.974 2.107 0.585 0.945 1.000 0.838 CA 1.498 38 residues pruned to eliminate duplicates Z: 39 48.269 2.087 0.753 0.932 1.000 0.658 CA 1.494 39 residues pruned to eliminate duplicates Z: 18 15.165 1.965 0.171 0.861 0.941 0.765 CB 1.248 18 residues pruned to eliminate duplicates Z: 36 28.452 2.136 0.258 0.930 0.971 0.943 CA 1.288 36 residues pruned to eliminate duplicates Z: 16 24.535 1.943 0.591 0.899 1.000 0.867 CB 1.464 16 residues pruned to eliminate duplicates Z: 46 46.967 2.162 0.584 0.892 0.956 0.844 CA 1.538 46 residues pruned to eliminate duplicates Z: 20 16.595 1.695 0.627 0.788 0.947 0.632 CB 1.132 17 residues pruned to eliminate duplicates Z: 42 59.501 2.198 0.866 0.953 0.951 0.439 CA 1.639 42 residues pruned to eliminate duplicates Z: 7 8.471 1.553 0.556 0.808 1.000 0.833 CB 1.093 7 residues pruned to eliminate duplicates Z: 86 53.663 2.074 0.556 0.790 0.918 0.753 CB 1.523 124 residues pruned to eliminate duplicates Z: 14 15.772 1.926 0.462 0.933 1.000 0.846 CB 1.085 14 residues pruned to eliminate duplicates Z: 38 52.809 2.076 1.011 0.949 0.946 0.351 CB 1.517 Z: 14 16.912 1.980 0.488 0.928 1.000 0.923 CB 1.115 14 residues pruned to eliminate duplicates Z: 19 29.182 2.103 0.841 0.794 0.944 0.500 CB 1.454 19 residues pruned to eliminate duplicates Z: 38 44.766 2.101 0.640 0.909 1.000 0.730 CA 1.516 38 residues pruned to eliminate duplicates Z: 17 15.888 1.829 0.667 0.839 0.938 0.562 CB 1.038 16 residues pruned to eliminate duplicates Z: 43 68.822 2.161 1.114 0.956 1.000 0.333 CB 1.596 44 residues pruned to eliminate duplicates Z: 22 25.468 2.164 0.377 0.862 0.952 0.810 CA 1.437 22 residues pruned to eliminate duplicates 8 1.571 1.341 -0.138 0.210 0.714 0.571 CB 1.012 ? Z: 53 47.931 2.075 0.770 0.765 0.981 0.462 CB 1.459 53 residues pruned to eliminate duplicates Z: 14 16.279 1.838 0.753 0.770 1.000 0.538 CB 1.104 14 residues pruned to eliminate duplicates Z: 15 33.127 2.198 0.901 0.883 0.929 0.429 CB 1.650 15 residues pruned to eliminate duplicates Z: 7 3.592 1.469 0.568 0.504 0.667 0.500 C 0.951 Using tripeptides from previous cycle as seeds Z: 17 21.549 1.912 0.474 0.895 1.000 0.750 CB 1.371 17 residues pruned to eliminate duplicates Z: 35 26.973 1.885 0.564 0.763 0.971 0.765 CB 1.279 38 residues pruned to eliminate duplicates Z: 17 22.346 1.880 0.549 0.936 1.000 0.938 CB 1.336 16 residues pruned to eliminate duplicates Z: 16 25.706 2.014 0.665 0.909 1.000 0.867 CB 1.404 16 residues pruned to eliminate duplicates Z: 18 23.609 1.937 0.801 0.796 0.941 0.765 CB 1.346 19 residues pruned to eliminate duplicates Z: 17 19.229 1.909 0.436 0.889 0.938 0.688 CB 1.346 16 residues pruned to eliminate duplicates Z: 16 27.684 2.003 0.732 0.912 1.000 0.733 CB 1.459 16 residues pruned to eliminate duplicates Z: 33 25.993 1.917 0.547 0.803 0.969 0.750 CB 1.227 33 residues pruned to eliminate duplicates Z: 35 29.488 1.877 0.765 0.783 0.971 0.529 CB 1.226 33 residues pruned to eliminate duplicates Z: 17 22.854 1.921 0.747 0.906 0.938 0.688 CB 1.292 17 residues pruned to eliminate duplicates Z: 17 22.199 1.891 0.874 0.806 0.938 0.625 CB 1.280 17 residues pruned to eliminate duplicates Z: 33 26.869 1.930 0.618 0.802 0.969 0.719 CB 1.206 33 residues pruned to eliminate duplicates Z: 34 26.448 1.911 0.647 0.772 0.970 0.727 CB 1.186 34 residues pruned to eliminate duplicates Z: 17 24.591 1.903 0.897 0.809 1.000 0.562 CB 1.302 17 residues pruned to eliminate duplicates Z: 35 26.978 1.893 0.644 0.795 0.971 0.559 CB 1.182 35 residues pruned to eliminate duplicates Z: 32 31.660 1.969 0.769 0.816 1.000 0.677 CB 1.241 35 residues pruned to eliminate duplicates Z: 15 18.369 1.925 0.560 0.901 1.000 0.643 CB 1.167 15 residues pruned to eliminate duplicates Z: 16 15.176 1.861 0.764 0.841 0.933 0.533 CB 0.954 16 residues pruned to eliminate duplicates Z: 15 16.720 1.911 0.558 0.911 1.000 0.857 CB 1.064 15 residues pruned to eliminate duplicates Z: 33 26.344 1.929 0.540 0.795 0.969 0.656 CB 1.249 33 residues pruned to eliminate duplicates Z: 76 58.942 2.068 0.752 0.843 0.933 0.747 CB 1.498 109 residues pruned to eliminate duplicates Z: 31 32.334 1.983 0.792 0.805 1.000 0.667 CB 1.273 Z: 14 19.159 1.989 0.625 0.932 1.000 0.846 CB 1.148 13 residues pruned to eliminate duplicates Z: 32 23.039 1.789 0.565 0.799 0.935 0.677 CB 1.216 30 residues pruned to eliminate duplicates Z: 17 16.894 1.825 0.701 0.879 0.875 0.750 CB 1.127 17 residues pruned to eliminate duplicates Z: 34 27.197 1.902 0.625 0.771 0.970 0.636 CB 1.243 34 residues pruned to eliminate duplicates Z: 80 63.457 2.171 0.620 0.835 0.962 0.810 CA 1.580 80 residues pruned to eliminate duplicates Z: 86 56.068 2.129 0.536 0.813 0.918 0.765 CA 1.543 86 residues pruned to eliminate duplicates Z: 86 60.297 2.125 0.574 0.809 0.953 0.729 CA 1.568 86 residues pruned to eliminate duplicates Z: 85 61.266 2.147 0.571 0.820 0.940 0.750 CA 1.596 85 residues pruned to eliminate duplicates Z: 79 66.224 2.179 0.660 0.839 0.962 0.756 CA 1.610 79 residues pruned to eliminate duplicates Z: 81 61.075 2.140 0.595 0.822 0.950 0.775 CA 1.594 81 residues pruned to eliminate duplicates Z: 78 66.132 2.190 0.634 0.862 0.961 0.753 CA 1.608 78 residues pruned to eliminate duplicates Z: 35 34.722 2.117 0.623 0.761 0.941 0.618 CB 1.460 35 residues pruned to eliminate duplicates Z: 86 59.256 2.125 0.640 0.790 0.918 0.682 CA 1.558 86 residues pruned to eliminate duplicates Z: 35 37.591 2.116 0.781 0.801 0.941 0.588 CB 1.397 35 residues pruned to eliminate duplicates Z: 78 64.978 2.189 0.608 0.838 0.974 0.766 CA 1.614 78 residues pruned to eliminate duplicates Z: 86 62.750 2.131 0.608 0.812 0.965 0.741 CB 1.570 86 residues pruned to eliminate duplicates Z: 81 64.425 2.155 0.675 0.815 0.950 0.700 CB 1.597 81 residues pruned to eliminate duplicates Z: 69 59.729 2.172 0.666 0.841 0.971 0.809 CB 1.538 69 residues pruned to eliminate duplicates Z: 36 35.131 2.112 0.756 0.770 0.943 0.429 CB 1.337 36 residues pruned to eliminate duplicates Z: 35 37.875 2.126 0.693 0.794 0.971 0.676 CB 1.437 35 residues pruned to eliminate duplicates Z: 82 56.747 2.141 0.539 0.811 0.926 0.728 CB 1.576 82 residues pruned to eliminate duplicates Z: 32 39.228 2.171 0.764 0.809 0.968 0.613 CB 1.452 32 residues pruned to eliminate duplicates Z: 79 67.833 2.176 0.687 0.838 0.974 0.718 CA 1.605 79 residues pruned to eliminate duplicates Z: 78 69.091 2.201 0.648 0.860 0.987 0.753 CA 1.617 78 residues pruned to eliminate duplicates Z: 79 61.794 2.178 0.601 0.846 0.949 0.769 CA 1.572 79 residues pruned to eliminate duplicates Z: 79 62.562 2.173 0.590 0.851 0.949 0.731 CA 1.600 79 residues pruned to eliminate duplicates Z: 85 67.044 2.133 0.679 0.829 1.000 0.690 CA 1.537 85 residues pruned to eliminate duplicates Z: 84 59.601 2.114 0.605 0.807 0.952 0.759 CA 1.549 84 residues pruned to eliminate duplicates Z: 78 72.042 2.201 0.732 0.863 0.974 0.779 CB 1.622 78 residues pruned to eliminate duplicates Z: 85 62.655 2.114 0.689 0.805 0.929 0.726 CA 1.580 85 residues pruned to eliminate duplicates Z: 80 57.895 2.107 0.679 0.796 0.924 0.785 CA 1.538 80 residues pruned to eliminate duplicates Z: 79 65.657 2.171 0.712 0.846 0.962 0.679 CA 1.545 79 residues pruned to eliminate duplicates Z: 66 59.023 2.159 0.723 0.804 0.969 0.723 CB 1.557 66 residues pruned to eliminate duplicates Z: 86 61.944 2.112 0.698 0.811 0.953 0.718 CA 1.499 86 residues pruned to eliminate duplicates Z: 80 66.490 2.159 0.669 0.840 0.975 0.759 CA 1.589 80 residues pruned to eliminate duplicates Z: 83 61.511 2.128 0.598 0.828 0.963 0.805 CA 1.560 83 residues pruned to eliminate duplicates Z: 54 43.039 2.095 0.477 0.802 0.943 0.736 CA 1.555 54 residues pruned to eliminate duplicates Z: 68 61.469 2.126 0.767 0.801 1.000 0.746 CB 1.537 68 residues pruned to eliminate duplicates Z: 67 57.375 2.119 0.743 0.790 0.970 0.773 CA 1.529 67 residues pruned to eliminate duplicates Z: 79 63.280 2.162 0.645 0.856 0.962 0.833 CA 1.545 79 residues pruned to eliminate duplicates Z: 80 68.035 2.167 0.679 0.843 0.987 0.823 CA 1.587 80 residues pruned to eliminate duplicates Z: 67 64.875 2.185 0.741 0.848 0.985 0.697 CB 1.582 67 residues pruned to eliminate duplicates Z: 78 71.347 2.191 0.760 0.859 0.987 0.753 CA 1.573 78 residues pruned to eliminate duplicates Z: 79 66.493 2.174 0.672 0.840 0.974 0.744 CA 1.586 79 residues pruned to eliminate duplicates Z: 85 60.356 2.119 0.673 0.795 0.952 0.726 CA 1.505 85 residues pruned to eliminate duplicates Z: 84 57.899 2.118 0.637 0.798 0.952 0.651 CA 1.484 84 residues pruned to eliminate duplicates Z: 59 45.461 2.101 0.604 0.777 0.948 0.741 CA 1.463 59 residues pruned to eliminate duplicates Z: 79 68.244 2.171 0.737 0.852 0.962 0.744 CA 1.577 79 residues pruned to eliminate duplicates Z: 86 67.206 2.138 0.771 0.801 0.941 0.600 CA 1.573 86 residues pruned to eliminate duplicates Z: 84 66.921 2.148 0.733 0.817 0.964 0.687 CB 1.555 84 residues pruned to eliminate duplicates Z: 85 66.248 2.135 0.740 0.808 0.952 0.655 CB 1.561 85 residues pruned to eliminate duplicates Z: 47 47.337 2.148 0.640 0.879 0.935 0.717 CA 1.537 47 residues pruned to eliminate duplicates Z: 83 69.690 2.155 0.744 0.819 0.976 0.707 CB 1.591 83 residues pruned to eliminate duplicates Z: 84 67.468 2.128 0.773 0.820 0.952 0.627 CA 1.563 84 residues pruned to eliminate duplicates Z: 79 68.743 2.161 0.817 0.846 0.936 0.654 CB 1.574 79 residues pruned to eliminate duplicates Z: 79 67.942 2.160 0.724 0.851 0.962 0.654 CB 1.590 79 residues pruned to eliminate duplicates Z: 79 69.788 2.172 0.752 0.842 0.974 0.615 CA 1.587 79 residues pruned to eliminate duplicates Z: 78 70.820 2.178 0.745 0.859 0.974 0.727 CA 1.604 78 residues pruned to eliminate duplicates Z: 79 69.422 2.164 0.757 0.854 0.962 0.667 CB 1.588 79 residues pruned to eliminate duplicates Z: 87 65.984 2.088 0.780 0.805 0.977 0.616 CB 1.502 87 residues pruned to eliminate duplicates Z: 78 71.718 2.173 0.754 0.860 0.987 0.623 CB 1.597 78 residues pruned to eliminate duplicates Z: 86 62.739 2.119 0.738 0.810 0.918 0.541 CB 1.538 86 residues pruned to eliminate duplicates Z: 79 71.008 2.168 0.789 0.855 0.974 0.628 CB 1.571 79 residues pruned to eliminate duplicates Z: 80 74.751 2.161 0.864 0.847 0.975 0.633 CB 1.590 80 residues pruned to eliminate duplicates Z: 79 75.338 2.169 0.859 0.853 0.974 0.641 CB 1.606 79 residues pruned to eliminate duplicates Z: 86 67.851 2.133 0.802 0.809 0.941 0.518 CB 1.554 86 residues pruned to eliminate duplicates Z: 85 65.038 2.119 0.813 0.805 0.929 0.536 CB 1.524 85 residues pruned to eliminate duplicates Z: 86 65.447 2.105 0.795 0.798 0.953 0.494 CB 1.519 86 residues pruned to eliminate duplicates Z: 79 77.135 2.166 0.919 0.855 0.974 0.500 CB 1.591 79 residues pruned to eliminate duplicates Z: 82 69.222 2.132 0.885 0.823 0.926 0.531 CB 1.562 82 residues pruned to eliminate duplicates Z: 81 72.835 2.132 0.917 0.840 0.963 0.550 CB 1.544 81 residues pruned to eliminate duplicates Z: 81 70.239 2.124 0.928 0.835 0.950 0.512 CB 1.512 81 residues pruned to eliminate duplicates Z: 79 76.421 2.164 0.997 0.851 0.962 0.538 CB 1.542 79 residues pruned to eliminate duplicates Z: 81 73.372 2.143 0.900 0.829 0.975 0.588 CB 1.554 81 residues pruned to eliminate duplicates Z: 84 74.135 2.117 0.962 0.812 0.964 0.518 CB 1.550 84 residues pruned to eliminate duplicates Z: 79 77.505 2.167 0.997 0.853 0.962 0.538 CB 1.559 79 residues pruned to eliminate duplicates Z: 80 75.394 2.160 0.941 0.840 0.975 0.557 CB 1.549 80 residues pruned to eliminate duplicates Z: 79 76.355 2.159 0.951 0.850 0.974 0.538 CB 1.561 79 residues pruned to eliminate duplicates Z: 80 72.519 2.163 0.933 0.838 0.949 0.468 CB 1.536 80 residues pruned to eliminate duplicates Z: 86 73.669 2.126 0.965 0.807 0.965 0.459 CB 1.517 86 residues pruned to eliminate duplicates Z: 41 28.737 1.957 0.525 0.699 0.975 0.675 CA 1.302 41 residues pruned to eliminate duplicates Z: 38 45.031 2.135 0.599 0.923 1.000 0.865 CA 1.523 38 residues pruned to eliminate duplicates Z: 74 58.582 2.124 0.607 0.830 0.973 0.699 CA 1.553 74 residues pruned to eliminate duplicates Z: 76 62.525 2.088 0.742 0.825 0.987 0.640 CB 1.519 76 residues pruned to eliminate duplicates Z: 42 41.460 2.047 0.638 0.829 0.976 0.683 CA 1.489 40 residues pruned to eliminate duplicates Z: 38 37.231 2.092 0.411 0.938 0.973 0.838 CA 1.482 38 residues pruned to eliminate duplicates Z: 38 47.084 2.138 0.623 0.919 1.000 0.811 CA 1.573 38 residues pruned to eliminate duplicates Z: 42 42.252 2.035 0.628 0.868 0.976 0.683 CA 1.492 42 residues pruned to eliminate duplicates Z: 75 63.941 2.097 0.777 0.822 0.986 0.595 CB 1.529 75 residues pruned to eliminate duplicates Z: 39 47.361 2.108 0.703 0.913 1.000 0.684 CA 1.515 39 residues pruned to eliminate duplicates Z: 39 49.407 2.123 0.718 0.894 1.000 0.632 CA 1.577 40 residues pruned to eliminate duplicates Z: 29 46.788 2.117 0.833 0.955 1.000 0.464 CA 1.566 30 residues pruned to eliminate duplicates Z: 39 46.752 2.088 0.694 0.927 1.000 0.684 CA 1.502 38 residues pruned to eliminate duplicates Z: 38 42.776 2.067 0.602 0.922 0.973 0.730 CA 1.534 38 residues pruned to eliminate duplicates Z: 39 46.786 2.095 0.763 0.907 0.947 0.553 CA 1.541 39 residues pruned to eliminate duplicates Z: 39 49.006 2.120 0.756 0.892 1.000 0.605 CA 1.534 39 residues pruned to eliminate duplicates Z: 38 44.858 2.089 0.721 0.944 1.000 0.649 CA 1.421 38 residues pruned to eliminate duplicates Z: 39 52.846 2.118 0.827 0.895 0.974 0.579 CA 1.631 39 residues pruned to eliminate duplicates Z: 68 52.542 1.998 0.694 0.802 0.985 0.552 CA 1.479 68 residues pruned to eliminate duplicates Z: 37 36.227 2.020 0.616 0.836 0.944 0.528 CA 1.467 37 residues pruned to eliminate duplicates Z: 38 59.434 2.130 0.993 0.918 1.000 0.432 CB 1.623 38 residues pruned to eliminate duplicates Z: 38 57.499 2.125 0.988 0.933 1.000 0.432 CA 1.560 38 residues pruned to eliminate duplicates Z: 38 55.994 2.136 0.891 0.925 1.000 0.595 CA 1.599 39 residues pruned to eliminate duplicates Z: 37 50.241 2.106 0.891 0.922 0.972 0.472 CA 1.521 37 residues pruned to eliminate duplicates Z: 42 54.675 2.022 0.977 0.886 1.000 0.512 CB 1.541 42 residues pruned to eliminate duplicates Z: 38 53.615 2.121 0.897 0.916 0.946 0.405 CA 1.635 38 residues pruned to eliminate duplicates Z: 41 56.716 2.083 0.955 0.949 0.950 0.425 CB 1.599 41 residues pruned to eliminate duplicates Z: 38 60.386 2.098 1.027 0.944 1.000 0.432 CB 1.617 38 residues pruned to eliminate duplicates Z: 38 57.486 2.112 1.008 0.941 0.973 0.432 CB 1.590 38 residues pruned to eliminate duplicates Z: 38 59.880 2.125 1.053 0.922 1.000 0.459 CB 1.587 38 residues pruned to eliminate duplicates Z: 35 50.336 2.025 0.964 0.891 0.971 0.353 CA 1.608 35 residues pruned to eliminate duplicates Z: 40 55.105 2.055 0.997 0.917 0.974 0.462 CB 1.557 40 residues pruned to eliminate duplicates Z: 40 56.453 2.057 1.038 0.903 1.000 0.308 CB 1.537 40 residues pruned to eliminate duplicates Z: 40 56.526 2.080 1.038 0.878 0.974 0.385 CB 1.591 40 residues pruned to eliminate duplicates Z: 39 58.705 2.116 1.009 0.896 1.000 0.368 CB 1.605 39 residues pruned to eliminate duplicates Z: 75 62.522 2.084 0.857 0.835 0.946 0.473 CB 1.487 113 residues pruned to eliminate duplicates 111 residues left after pruning, divided into chains as follows: A: 77 B: 34 CC for partial structure against native data = 35.95 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 1 used as input for final density modification = 0.300, Contrast = 0.384, Connect. = 0.715 for dens.mod. cycle 1 = 0.300, Contrast = 0.434, Connect. = 0.739 for dens.mod. cycle 2 = 0.300, Contrast = 0.499, Connect. = 0.773 for dens.mod. cycle 3 = 0.300, Contrast = 0.499, Connect. = 0.776 for dens.mod. cycle 4 = 0.300, Contrast = 0.505, Connect. = 0.778 for dens.mod. cycle 5 = 0.300, Contrast = 0.508, Connect. = 0.780 for dens.mod. cycle 6 = 0.300, Contrast = 0.512, Connect. = 0.782 for dens.mod. cycle 7 = 0.300, Contrast = 0.515, Connect. = 0.783 for dens.mod. cycle 8 = 0.300, Contrast = 0.518, Connect. = 0.784 for dens.mod. cycle 9 = 0.300, Contrast = 0.520, Connect. = 0.786 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 0.690 0.700 0.704 0.699 0.702 0.697 0.638 0.593 0.585 0.514 0.877 0.846 0.893 0.881 0.887 0.873 0.800 0.757 0.763 0.664 N 1116 1127 1117 1143 1098 1156 1075 1112 1138 1077 Estimated mean FOM = 0.653 Pseudo-free CC = 68.36 % Best trace (cycle 1 with CC 50.51%) was saved as ./2fzt-2.0-parrot-mrncs/2fzt-2.0-parrot-mrncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.1 - Setup, data input and phasing 0.9 - FFTs and peak-searches 6.0 - Sphere of influence 0.1 - Rest of density modification 0.0 - Alpha-helix search 350.1 - Tripeptide search 3184.7 - Chain tracing 0.0 - NCS analysis 2.0 - B-value refinement for trace 0.0 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 20:09:24 Total time: 3543.98 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 59.34 Used memory is bytes: 1818416