null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 15:48:12 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: ./1o6a-1.9-parrot-hancs/1o6a-1.9-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./1o6a-1.9-parrot-hancs/1o6a-1.9-parrot-hancs.ins Phases from ./1o6a-1.9-parrot-hancs/1o6a-1.9-parrot-hancs.phi Native data from ./1o6a-1.9-parrot-hancs/1o6a-1.9-parrot-hancs.hkl Listing output to ./1o6a-1.9-parrot-hancs/1o6a-1.9-parrot-hancs.lst Phases output to ./1o6a-1.9-parrot-hancs/1o6a-1.9-parrot-hancs.phs Poly-Ala trace output to ./1o6a-1.9-parrot-hancs/1o6a-1.9-parrot-hancs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 41 21 2 Allowed origin shift code: 9 17921 Reflections read from file ./1o6a-1.9-parrot-hancs/1o6a-1.9-parrot-hancs.phi 17921 Reflections read from file ./1o6a-1.9-parrot-hancs/1o6a-1.9-parrot-hancs.hkl 17921 Unique data, highest resolution = 1.900 Angstroms Anisotropic scaling: intensities multiplied by 0.000651h^2 +0.000651k^2 -0.000257l^2 +0.000000kl +0.000000hl +0.000000hk 4 Reflections with d > 2.100 and 0 in range 2.100 > d > 1.900 added Density sharpening factor set to 0.90 Fourier grid = 128 x 128 x 23 0.000 <= z <= 0.125 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.794 = 0.294, Contrast = 0.410, Connect. = 0.723 for dens.mod. cycle 1 = 0.294, Contrast = 0.491, Connect. = 0.741 for dens.mod. cycle 2 = 0.294, Contrast = 0.569, Connect. = 0.767 for dens.mod. cycle 3 = 0.294, Contrast = 0.583, Connect. = 0.773 for dens.mod. cycle 4 = 0.294, Contrast = 0.592, Connect. = 0.776 for dens.mod. cycle 5 = 0.294, Contrast = 0.596, Connect. = 0.778 for dens.mod. cycle 6 = 0.295, Contrast = 0.601, Connect. = 0.778 for dens.mod. cycle 7 = 0.294, Contrast = 0.603, Connect. = 0.779 for dens.mod. cycle 8 = 0.294, Contrast = 0.606, Connect. = 0.780 for dens.mod. cycle 9 = 0.294, Contrast = 0.607, Connect. = 0.780 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1042 peaks > 0.5 sigma used to seed fragment search Space for about 236 unique residues taking solvent into account 244 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 23 24.974 2.168 0.865 0.458 0.864 0.545 CB 1.590 B: 29 22.994 2.028 0.840 0.364 0.964 0.464 CB 1.397 23 residues pruned to eliminate duplicates C: 81 54.044 2.177 0.968 0.516 0.913 0.613 CB 1.522 D: 76 50.046 2.193 0.971 0.484 0.907 0.547 CB 1.498 29 residues pruned to eliminate duplicates E: 51 39.196 2.146 0.864 0.510 0.940 0.700 CB 1.460 51 residues pruned to eliminate duplicates F: 28 29.780 2.144 0.841 0.570 0.963 0.519 CB 1.409 20 residues pruned to eliminate duplicates G: 20 32.938 2.176 1.336 0.555 0.895 0.632 CB 1.574 20 residues pruned to eliminate duplicates H: 45 35.514 2.064 0.919 0.482 0.932 0.682 CB 1.476 45 residues pruned to eliminate duplicates I: 55 48.668 2.222 1.066 0.533 0.944 0.630 CB 1.479 55 residues pruned to eliminate duplicates J: 131 64.735 2.142 1.011 0.502 0.892 0.585 CB 1.474 165 residues pruned to eliminate duplicates K: 54 39.436 2.162 0.951 0.429 0.849 0.547 CB 1.628 54 residues pruned to eliminate duplicates L: 57 41.415 2.163 1.106 0.388 0.857 0.500 CB 1.597 57 residues pruned to eliminate duplicates M: 27 27.663 2.203 0.951 0.435 0.846 0.500 CB 1.597 27 residues pruned to eliminate duplicates N: 41 43.076 2.219 1.060 0.538 0.900 0.625 CB 1.596 41 residues pruned to eliminate duplicates O: 47 43.993 2.179 1.137 0.530 0.891 0.609 CB 1.516 47 residues pruned to eliminate duplicates P: 43 48.423 2.278 1.110 0.494 0.952 0.643 CB 1.642 43 residues pruned to eliminate duplicates Q: 30 11.818 1.768 0.806 0.176 0.759 0.379 CB 1.341 30 residues pruned to eliminate duplicates R: 24 18.898 2.079 0.807 0.444 0.783 0.565 CB 1.419 24 residues pruned to eliminate duplicates S: 50 53.243 2.247 1.181 0.593 0.918 0.714 CB 1.546 50 residues pruned to eliminate duplicates T: 27 34.837 2.225 1.257 0.466 0.885 0.500 CB 1.593 27 residues pruned to eliminate duplicates U: 50 50.564 2.194 1.102 0.577 0.980 0.673 CB 1.485 50 residues pruned to eliminate duplicates V: 8 20.462 2.263 0.449 0.901 1.000 1.000 CA 1.684 W: 37 33.372 2.242 1.053 0.441 0.889 0.556 CB 1.445 37 residues pruned to eliminate duplicates X: 50 38.861 2.125 0.970 0.500 0.878 0.612 CB 1.510 50 residues pruned to eliminate duplicates Y: 46 28.256 2.055 0.918 0.369 0.867 0.511 CB 1.419 46 residues pruned to eliminate duplicates Z: 25 34.656 2.221 1.340 0.482 0.833 0.583 CB 1.663 25 residues pruned to eliminate duplicates Z: 10 18.812 2.066 0.665 0.857 0.889 0.778 CA 1.511 8 residues pruned to eliminate duplicates Z: 32 27.108 2.112 0.996 0.415 0.839 0.581 CB 1.504 32 residues pruned to eliminate duplicates Z: 82 57.510 2.221 1.030 0.549 0.901 0.691 CB 1.499 82 residues pruned to eliminate duplicates Z: 50 48.152 2.245 0.982 0.558 0.939 0.592 CB 1.557 50 residues pruned to eliminate duplicates Z: 67 51.092 2.223 1.043 0.498 0.909 0.591 CB 1.525 67 residues pruned to eliminate duplicates Z: 84 61.690 2.208 1.109 0.527 0.940 0.663 CB 1.507 84 residues pruned to eliminate duplicates Z: 13 17.596 2.080 0.988 0.434 0.917 0.500 CB 1.434 13 residues pruned to eliminate duplicates Z: 9 14.673 2.098 0.658 0.862 0.875 0.375 CA 1.252 9 residues pruned to eliminate duplicates Z: 54 41.610 2.204 0.864 0.539 0.887 0.623 CB 1.510 54 residues pruned to eliminate duplicates Z: 83 49.532 2.180 0.945 0.481 0.866 0.561 CB 1.519 55 residues pruned to eliminate duplicates Z: 29 34.715 2.201 1.050 0.598 0.929 0.679 CB 1.427 29 residues pruned to eliminate duplicates Z: 24 30.326 2.162 1.135 0.421 0.913 0.522 CB 1.629 24 residues pruned to eliminate duplicates Z: 30 23.798 2.075 0.787 0.378 0.862 0.483 CB 1.574 30 residues pruned to eliminate duplicates Z: 84 56.150 2.155 0.938 0.559 0.940 0.639 CB 1.483 94 residues pruned to eliminate duplicates Z: 47 37.745 2.156 0.758 0.548 0.935 0.696 CB 1.498 47 residues pruned to eliminate duplicates Z: 9 18.133 1.990 0.974 0.836 1.000 0.875 CB 1.222 9 residues pruned to eliminate duplicates Z: 8 13.301 1.781 0.590 0.900 1.000 1.000 CB 1.268 Z: 45 48.672 2.236 1.120 0.542 0.955 0.750 CB 1.556 45 residues pruned to eliminate duplicates Z: 9 16.508 2.054 0.519 0.829 1.000 0.750 CA 1.409 Z: 19 22.934 2.175 0.869 0.486 0.944 0.611 CB 1.429 19 residues pruned to eliminate duplicates Z: 10 12.931 2.046 0.107 0.822 1.000 0.778 CA 1.439 9 residues pruned to eliminate duplicates Z: 11 14.831 1.842 0.496 0.901 1.000 1.000 CA 1.215 11 residues pruned to eliminate duplicates Z: 9 13.105 1.825 0.325 0.906 1.000 1.000 CA 1.362 9 residues pruned to eliminate duplicates Z: 9 12.481 1.898 0.752 0.771 1.000 0.375 CB 1.044 9 residues pruned to eliminate duplicates Z: 54 42.499 2.125 1.015 0.504 0.925 0.642 CB 1.469 54 residues pruned to eliminate duplicates Z: 53 42.789 2.126 0.985 0.496 0.923 0.692 CB 1.529 53 residues pruned to eliminate duplicates Z: 67 42.596 2.156 0.956 0.469 0.848 0.621 CB 1.512 67 residues pruned to eliminate duplicates Z: 12 6.764 1.641 0.664 0.263 0.727 0.273 N 1.347 Z: 6 3.928 1.866 0.553 0.456 0.600 0.400 N 1.057 Z: 56 31.697 2.093 1.062 0.365 0.818 0.509 CB 1.400 56 residues pruned to eliminate duplicates Z: 7 3.843 1.857 0.585 0.374 0.500 0.500 CA 1.220 7 residues pruned to eliminate duplicates Z: 47 41.801 2.174 1.117 0.451 0.913 0.609 CB 1.542 47 residues pruned to eliminate duplicates Z: 56 47.685 2.174 1.008 0.537 0.927 0.582 CB 1.532 56 residues pruned to eliminate duplicates Z: 75 46.448 2.196 0.997 0.485 0.865 0.595 CB 1.445 75 residues pruned to eliminate duplicates Z: 80 52.448 2.174 0.942 0.536 0.899 0.696 CB 1.501 80 residues pruned to eliminate duplicates Z: 11 16.488 1.831 0.712 0.891 1.000 0.800 CA 1.196 11 residues pruned to eliminate duplicates Z: 9 14.100 1.839 1.207 0.790 0.875 0.750 CA 1.088 9 residues pruned to eliminate duplicates Z: 24 26.431 2.069 1.035 0.465 0.913 0.565 CB 1.485 24 residues pruned to eliminate duplicates Z: 48 41.512 2.134 1.030 0.509 0.915 0.660 CB 1.514 48 residues pruned to eliminate duplicates Z: 10 15.997 1.700 0.719 0.889 1.000 0.889 CB 1.313 8 residues pruned to eliminate duplicates Z: 53 43.288 2.214 1.023 0.502 0.923 0.577 CB 1.450 63 residues pruned to eliminate duplicates Z: 14 13.056 2.126 0.895 0.420 0.846 0.615 CB 1.154 Z: 10 20.513 1.936 1.115 0.842 0.889 0.333 CB 1.400 10 residues pruned to eliminate duplicates Z: 6 9.372 1.845 1.387 0.746 0.800 0.600 CB 0.955 Z: 55 46.212 2.188 1.073 0.571 0.907 0.722 CB 1.427 55 residues pruned to eliminate duplicates Z: 84 51.530 2.168 0.921 0.508 0.916 0.614 CB 1.472 84 residues pruned to eliminate duplicates Z: 10 15.613 1.703 0.670 0.905 1.000 0.889 CB 1.303 Z: 52 45.417 2.163 1.129 0.540 0.902 0.725 CB 1.472 52 residues pruned to eliminate duplicates Z: 84 56.288 2.159 1.038 0.530 0.928 0.639 CB 1.469 94 residues pruned to eliminate duplicates Z: 6 9.671 1.775 0.788 0.619 0.800 0.600 N 1.523 6 residues pruned to eliminate duplicates Z: 77 48.699 2.118 1.019 0.500 0.908 0.658 CB 1.438 77 residues pruned to eliminate duplicates Z: 85 53.030 2.134 0.985 0.536 0.905 0.619 CB 1.458 85 residues pruned to eliminate duplicates Z: 37 32.406 2.202 0.803 0.519 0.889 0.583 CB 1.502 37 residues pruned to eliminate duplicates Z: 38 38.639 2.160 0.971 0.541 0.973 0.541 CB 1.474 38 residues pruned to eliminate duplicates Z: 10 17.362 1.875 0.790 0.903 0.889 0.889 CA 1.382 10 residues pruned to eliminate duplicates Z: 47 47.711 2.219 1.104 0.546 0.935 0.674 CB 1.542 47 residues pruned to eliminate duplicates Z: 36 36.512 2.170 1.079 0.510 0.914 0.657 CB 1.481 36 residues pruned to eliminate duplicates Z: 47 42.242 2.145 1.053 0.536 0.891 0.717 CB 1.531 47 residues pruned to eliminate duplicates Z: 13 16.812 1.958 0.808 0.631 0.917 0.833 CB 1.322 13 residues pruned to eliminate duplicates Z: 80 54.804 2.188 0.925 0.553 0.949 0.684 CB 1.465 80 residues pruned to eliminate duplicates Z: 22 32.607 2.316 1.146 0.473 0.905 0.619 CB 1.626 22 residues pruned to eliminate duplicates Z: 84 58.351 2.190 1.055 0.554 0.916 0.627 CB 1.475 84 residues pruned to eliminate duplicates Z: 17 19.515 1.863 0.933 0.655 1.000 0.625 CB 1.173 17 residues pruned to eliminate duplicates Z: 6 4.148 1.577 0.488 0.639 0.800 0.600 CB 0.868 6 residues pruned to eliminate duplicates Z: 51 50.044 2.183 1.079 0.558 0.980 0.660 CB 1.504 51 residues pruned to eliminate duplicates Z: 42 47.162 2.206 1.117 0.501 0.976 0.634 CB 1.616 42 residues pruned to eliminate duplicates Z: 7 2.634 1.786 0.133 0.504 0.667 0.500 CB 0.794 Z: 17 20.323 1.881 0.801 0.738 0.938 0.812 CB 1.291 17 residues pruned to eliminate duplicates Z: 51 40.840 2.151 0.963 0.496 0.900 0.680 CB 1.526 51 residues pruned to eliminate duplicates Z: 11 20.991 2.111 0.968 0.617 0.900 0.900 CA 1.589 11 residues pruned to eliminate duplicates Z: 9 15.865 1.955 1.240 0.489 0.875 0.750 CA 1.481 9 residues pruned to eliminate duplicates Z: 11 19.700 1.848 1.163 0.824 0.900 0.200 CB 1.307 11 residues pruned to eliminate duplicates Z: 40 37.197 2.180 0.873 0.567 0.923 0.692 CB 1.481 40 residues pruned to eliminate duplicates Z: 28 30.524 2.147 0.946 0.559 0.889 0.593 CB 1.494 28 residues pruned to eliminate duplicates Z: 12 15.258 1.616 1.019 0.776 1.000 0.545 CB 1.105 12 residues pruned to eliminate duplicates Z: 24 27.542 2.046 0.925 0.591 0.957 0.696 CB 1.398 24 residues pruned to eliminate duplicates Z: 9 30.269 2.145 1.056 0.896 1.000 0.625 CA 1.737 10 residues pruned to eliminate duplicates Z: 22 29.758 2.172 1.122 0.528 0.905 0.619 CB 1.515 22 residues pruned to eliminate duplicates Z: 16 19.183 1.810 0.765 0.690 0.867 0.867 CB 1.504 Z: 6 4.247 1.606 0.742 0.633 1.000 0.400 CB 0.599 Z: 8 8.535 1.967 0.636 0.530 0.857 0.571 CB 1.135 5 residues pruned to eliminate duplicates Z: 17 9.632 2.006 0.494 0.424 0.688 0.500 CB 1.265 16 residues pruned to eliminate duplicates Z: 6 3.357 1.604 0.396 0.300 0.800 0.400 CB 1.048 Z: 23 29.676 2.113 1.118 0.571 0.864 0.682 CB 1.529 23 residues pruned to eliminate duplicates Z: 10 13.457 1.790 0.703 0.850 0.889 0.889 CA 1.227 10 residues pruned to eliminate duplicates Z: 8 12.631 1.940 0.416 0.866 1.000 1.000 CB 1.273 8 residues pruned to eliminate duplicates Z: 53 38.834 2.200 0.992 0.440 0.865 0.558 CB 1.510 53 residues pruned to eliminate duplicates Z: 46 31.864 2.060 0.959 0.484 0.867 0.600 CB 1.380 46 residues pruned to eliminate duplicates Z: 21 28.053 2.187 1.028 0.477 0.900 0.700 CB 1.608 21 residues pruned to eliminate duplicates Z: 52 39.705 2.118 0.964 0.499 0.922 0.549 CB 1.451 52 residues pruned to eliminate duplicates Z: 10 17.434 1.878 0.818 0.898 0.889 0.889 CA 1.370 10 residues pruned to eliminate duplicates Z: 18 16.431 2.011 1.003 0.454 0.882 0.588 CB 1.175 15 residues pruned to eliminate duplicates Z: 14 18.579 2.080 0.736 0.560 0.846 0.692 CA 1.592 Z: 17 20.840 1.727 0.751 0.680 1.000 0.812 CB 1.460 17 residues pruned to eliminate duplicates Z: 30 21.757 2.101 1.036 0.326 0.828 0.483 CB 1.381 30 residues pruned to eliminate duplicates Z: 17 17.874 2.040 0.924 0.542 0.875 0.500 CB 1.248 17 residues pruned to eliminate duplicates Z: 26 23.447 1.945 0.767 0.480 0.920 0.680 CA 1.515 26 residues pruned to eliminate duplicates Z: 24 28.370 2.136 1.189 0.446 0.913 0.478 CB 1.464 24 residues pruned to eliminate duplicates Z: 11 14.829 1.761 0.797 0.875 0.900 0.500 CA 1.198 11 residues pruned to eliminate duplicates Z: 23 24.834 1.931 0.747 0.603 1.000 0.591 CB 1.423 27 residues pruned to eliminate duplicates 6 1.859 1.287 -0.096 0.568 0.800 0.600 N 0.836 ? Z: 6 3.681 1.798 -0.033 0.489 0.800 0.600 CB 1.196 Z: 46 46.646 2.174 1.161 0.522 0.933 0.600 CB 1.551 46 residues pruned to eliminate duplicates Z: 22 19.205 1.974 0.728 0.499 0.905 0.619 CB 1.360 22 residues pruned to eliminate duplicates Z: 12 8.810 1.964 0.824 0.491 0.818 0.545 CB 0.915 12 residues pruned to eliminate duplicates Z: 97 55.139 2.203 0.988 0.462 0.896 0.583 CB 1.491 97 residues pruned to eliminate duplicates Z: 12 15.496 2.125 0.580 0.485 0.909 0.727 CB 1.555 12 residues pruned to eliminate duplicates Z: 14 7.160 1.709 0.518 0.324 0.769 0.462 CB 1.207 13 residues pruned to eliminate duplicates Z: 7 10.845 1.959 0.547 0.471 1.000 0.500 CA 1.505 7 residues pruned to eliminate duplicates Z: 48 40.885 2.182 1.054 0.465 0.851 0.638 CB 1.620 48 residues pruned to eliminate duplicates Z: 32 35.101 2.133 0.954 0.620 0.871 0.677 CB 1.550 32 residues pruned to eliminate duplicates Z: 9 11.988 1.950 0.954 0.487 0.750 0.625 CB 1.502 9 residues pruned to eliminate duplicates Z: 22 27.619 2.038 0.963 0.693 0.952 0.857 CB 1.326 22 residues pruned to eliminate duplicates 6 1.841 1.637 0.765 0.411 0.800 0.600 CB 0.391 ? Z: 13 15.392 1.816 1.091 0.568 0.917 0.750 CB 1.195 13 residues pruned to eliminate duplicates Z: 25 30.279 2.245 1.013 0.459 0.917 0.542 CB 1.556 25 residues pruned to eliminate duplicates Z: 7 10.778 1.998 1.043 0.552 0.833 0.667 CB 1.230 4 residues pruned to eliminate duplicates Z: 10 20.540 1.889 0.844 0.913 1.000 1.000 CA 1.391 10 residues pruned to eliminate duplicates Z: 37 31.147 2.199 0.855 0.485 0.889 0.611 CB 1.454 37 residues pruned to eliminate duplicates Z: 6 4.190 1.699 -0.037 0.643 0.800 0.800 O 1.252 Z: 7 2.941 1.327 0.468 0.440 0.667 0.500 N 0.984 Z: 11 14.475 1.752 0.666 0.893 1.000 0.600 CB 1.126 11 residues pruned to eliminate duplicates Z: 17 9.045 1.670 0.542 0.411 0.812 0.625 CB 1.186 17 residues pruned to eliminate duplicates Z: 9 19.486 2.034 1.206 0.831 1.000 0.750 CA 1.153 9 residues pruned to eliminate duplicates Z: 19 14.075 1.927 0.701 0.435 0.833 0.444 CB 1.298 49 residues pruned to eliminate duplicates Z: 17 14.812 1.918 0.895 0.376 0.938 0.500 CB 1.240 17 residues pruned to eliminate duplicates Z: 8 18.999 1.948 1.166 0.885 1.000 0.571 CB 1.228 8 residues pruned to eliminate duplicates Z: 25 28.885 2.111 1.058 0.424 0.917 0.583 CB 1.602 25 residues pruned to eliminate duplicates Z: 63 41.139 2.195 0.928 0.477 0.855 0.597 CB 1.478 63 residues pruned to eliminate duplicates Z: 21 22.060 1.874 0.834 0.577 0.850 0.650 CB 1.569 21 residues pruned to eliminate duplicates Z: 28 24.957 2.064 0.886 0.416 0.926 0.593 CB 1.454 28 residues pruned to eliminate duplicates Z: 20 23.238 1.985 0.684 0.628 0.947 0.684 CB 1.493 20 residues pruned to eliminate duplicates Z: 8 3.932 1.322 0.454 0.575 0.714 0.429 CA 1.007 8 residues pruned to eliminate duplicates Z: 30 33.177 2.087 0.879 0.611 0.931 0.690 CB 1.519 44 residues pruned to eliminate duplicates Z: 9 12.177 1.838 1.074 0.561 0.875 0.750 CB 1.216 9 residues pruned to eliminate duplicates Z: 6 2.772 1.456 0.582 0.430 0.800 0.400 CB 0.724 Z: 46 35.978 2.135 0.984 0.457 0.889 0.533 CB 1.487 46 residues pruned to eliminate duplicates Z: 9 8.958 1.417 0.546 0.657 1.000 0.750 CB 1.250 Z: 8 6.778 1.775 0.359 0.445 0.857 0.286 CB 1.312 8 residues pruned to eliminate duplicates Z: 11 4.208 1.466 0.820 0.562 0.800 0.500 CB 0.587 Z: 32 30.547 2.001 0.893 0.569 0.968 0.645 CB 1.401 41 residues pruned to eliminate duplicates Z: 8 3.404 1.550 -0.172 0.519 1.000 0.714 CB 0.983 Z: 23 28.413 2.047 1.007 0.625 0.909 0.727 CB 1.442 23 residues pruned to eliminate duplicates Z: 8 2.815 1.597 0.171 0.297 0.714 0.429 CB 1.000 Z: 8 2.997 1.495 0.081 0.600 0.714 0.571 CB 0.893 8 residues pruned to eliminate duplicates Z: 8 3.889 1.757 0.017 0.502 0.714 0.571 CB 1.149 Z: 6 8.560 1.763 0.290 0.856 1.000 1.000 CA 1.241 6 residues pruned to eliminate duplicates Z: 9 7.122 1.474 0.264 0.858 1.000 0.875 CB 0.995 Z: 64 51.724 2.189 1.043 0.543 0.921 0.667 CB 1.518 64 residues pruned to eliminate duplicates Z: 25 26.085 2.049 0.934 0.573 0.958 0.708 CB 1.307 34 residues pruned to eliminate duplicates 138 residues left after pruning, divided into chains as follows: A: 49 B: 55 C: 11 D: 14 E: 9 CC for partial structure against native data = 37.89 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.295, Contrast = 0.421, Connect. = 0.691 for dens.mod. cycle 1 = 0.293, Contrast = 0.488, Connect. = 0.725 for dens.mod. cycle 2 = 0.293, Contrast = 0.571, Connect. = 0.758 for dens.mod. cycle 3 = 0.292, Contrast = 0.584, Connect. = 0.765 for dens.mod. cycle 4 = 0.290, Contrast = 0.596, Connect. = 0.769 for dens.mod. cycle 5 = 0.290, Contrast = 0.601, Connect. = 0.772 for dens.mod. cycle 6 = 0.290, Contrast = 0.607, Connect. = 0.774 for dens.mod. cycle 7 = 0.290, Contrast = 0.609, Connect. = 0.775 for dens.mod. cycle 8 = 0.290, Contrast = 0.611, Connect. = 0.776 for dens.mod. cycle 9 = 0.290, Contrast = 0.611, Connect. = 0.777 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1126 peaks > 0.5 sigma used to seed fragment search Space for about 236 unique residues taking solvent into account 245 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 21 26.090 2.204 0.911 0.472 0.950 0.600 CB 1.501 B: 42 41.617 2.233 1.044 0.513 0.878 0.610 CB 1.601 22 residues pruned to eliminate duplicates C: 44 40.873 2.239 0.999 0.470 0.884 0.581 CB 1.624 34 residues pruned to eliminate duplicates D: 56 39.315 2.200 0.934 0.377 0.873 0.436 CB 1.629 28 residues pruned to eliminate duplicates E: 28 24.739 2.101 0.821 0.409 0.889 0.667 CB 1.540 23 residues pruned to eliminate duplicates F: 54 43.332 2.237 0.834 0.541 0.887 0.585 CB 1.572 26 residues pruned to eliminate duplicates G: 43 41.757 2.250 1.051 0.498 0.881 0.571 CB 1.589 43 residues pruned to eliminate duplicates H: 56 42.706 2.203 1.020 0.504 0.855 0.582 CB 1.508 56 residues pruned to eliminate duplicates I: 11 15.210 2.193 1.059 0.359 0.800 0.500 CB 1.550 11 residues pruned to eliminate duplicates J: 59 44.197 2.176 1.082 0.510 0.879 0.586 CB 1.443 59 residues pruned to eliminate duplicates K: 43 47.541 2.285 1.133 0.477 0.929 0.595 CB 1.659 43 residues pruned to eliminate duplicates L: 17 13.738 1.773 1.044 0.311 0.812 0.500 CB 1.439 17 residues pruned to eliminate duplicates M: 23 26.600 2.176 1.034 0.463 0.818 0.500 CB 1.626 23 residues pruned to eliminate duplicates N: 46 38.516 2.235 0.869 0.513 0.867 0.689 CB 1.565 46 residues pruned to eliminate duplicates O: 23 27.778 2.220 0.869 0.484 0.864 0.591 CB 1.679 23 residues pruned to eliminate duplicates P: 43 41.009 2.239 0.872 0.509 0.905 0.643 CB 1.653 43 residues pruned to eliminate duplicates Q: 86 51.950 2.205 0.947 0.463 0.882 0.588 CB 1.545 86 residues pruned to eliminate duplicates R: 23 18.557 1.928 0.579 0.580 0.909 0.682 CB 1.323 S: 13 12.892 1.910 0.576 0.532 0.917 0.750 CB 1.307 T: 53 41.461 2.128 0.893 0.536 0.962 0.635 CB 1.433 76 residues pruned to eliminate duplicates U: 27 30.467 2.247 1.193 0.453 0.846 0.538 CB 1.503 27 residues pruned to eliminate duplicates V: 59 43.527 2.153 1.006 0.419 0.914 0.569 CB 1.576 59 residues pruned to eliminate duplicates W: 40 33.447 2.166 0.886 0.526 0.846 0.667 CB 1.511 40 residues pruned to eliminate duplicates X: 58 47.222 2.222 1.070 0.526 0.877 0.579 CB 1.511 58 residues pruned to eliminate duplicates Y: 73 34.219 2.016 0.929 0.376 0.833 0.444 CB 1.421 73 residues pruned to eliminate duplicates Z: 42 40.860 2.287 1.075 0.504 0.854 0.610 CB 1.569 42 residues pruned to eliminate duplicates Z: 112 64.126 2.212 0.913 0.526 0.919 0.613 CB 1.526 112 residues pruned to eliminate duplicates Z: 54 40.647 2.187 1.011 0.488 0.868 0.642 CB 1.480 54 residues pruned to eliminate duplicates Z: 12 12.993 1.763 0.726 0.692 0.818 0.364 CA 1.320 Z: 21 17.839 2.091 0.596 0.425 0.850 0.600 CA 1.521 21 residues pruned to eliminate duplicates Z: 9 15.917 2.074 0.530 0.863 1.000 0.875 CA 1.302 9 residues pruned to eliminate duplicates Z: 26 30.080 2.239 1.085 0.459 0.880 0.560 CB 1.527 26 residues pruned to eliminate duplicates Z: 11 16.960 1.844 0.522 0.900 1.000 0.900 CB 1.365 11 residues pruned to eliminate duplicates Z: 57 47.288 2.228 0.992 0.519 0.893 0.589 CB 1.565 57 residues pruned to eliminate duplicates Z: 67 32.537 2.121 0.886 0.418 0.758 0.485 CB 1.440 67 residues pruned to eliminate duplicates Z: 9 10.814 2.021 0.258 0.896 1.000 0.875 CA 1.078 9 residues pruned to eliminate duplicates Z: 35 30.106 2.302 0.851 0.465 0.824 0.676 CB 1.524 35 residues pruned to eliminate duplicates Z: 50 47.746 2.276 1.057 0.551 0.898 0.673 CB 1.544 50 residues pruned to eliminate duplicates Z: 77 47.574 2.141 0.894 0.504 0.868 0.618 CB 1.543 77 residues pruned to eliminate duplicates Z: 80 60.972 2.247 1.014 0.535 0.937 0.671 CB 1.563 80 residues pruned to eliminate duplicates Z: 6 6.704 1.689 0.418 0.719 1.000 0.400 CA 1.027 Z: 54 34.868 2.114 0.849 0.481 0.887 0.642 CB 1.409 54 residues pruned to eliminate duplicates Z: 11 13.266 1.875 0.361 0.891 1.000 0.900 CA 1.181 11 residues pruned to eliminate duplicates Z: 27 23.206 2.015 1.030 0.455 0.808 0.654 CB 1.443 27 residues pruned to eliminate duplicates Z: 112 61.561 2.221 0.892 0.488 0.910 0.595 CB 1.547 112 residues pruned to eliminate duplicates Z: 11 15.270 1.828 0.861 0.720 0.900 0.400 CA 1.292 12 residues pruned to eliminate duplicates Z: 9 15.723 1.873 0.551 0.871 1.000 1.000 CA 1.396 9 residues pruned to eliminate duplicates Z: 35 35.191 2.077 0.957 0.560 0.941 0.618 CB 1.488 34 residues pruned to eliminate duplicates Z: 24 28.373 2.332 1.093 0.503 0.783 0.522 CB 1.544 24 residues pruned to eliminate duplicates Z: 10 13.065 1.929 0.610 0.867 1.000 0.889 CA 1.026 10 residues pruned to eliminate duplicates Z: 46 43.609 2.242 0.943 0.546 0.911 0.644 CB 1.567 46 residues pruned to eliminate duplicates Z: 9 16.058 2.036 0.843 0.807 1.000 0.500 CB 1.158 10 residues pruned to eliminate duplicates Z: 6 2.302 1.721 -0.301 0.526 0.600 0.600 CA 1.390 Z: 47 34.575 2.176 0.888 0.403 0.913 0.500 CB 1.505 47 residues pruned to eliminate duplicates Z: 46 41.775 2.192 0.973 0.532 0.956 0.644 CB 1.460 56 residues pruned to eliminate duplicates Z: 10 13.465 1.875 0.424 0.888 0.889 0.778 CA 1.363 10 residues pruned to eliminate duplicates Z: 57 41.139 2.140 0.837 0.490 0.893 0.589 CB 1.582 57 residues pruned to eliminate duplicates Z: 51 46.041 2.211 1.018 0.542 0.940 0.640 CB 1.490 51 residues pruned to eliminate duplicates Z: 54 45.638 2.242 0.943 0.527 0.906 0.623 CB 1.547 55 residues pruned to eliminate duplicates Z: 57 41.420 2.222 0.887 0.494 0.893 0.643 CB 1.488 57 residues pruned to eliminate duplicates Z: 60 46.829 2.157 0.963 0.515 0.915 0.644 CB 1.549 60 residues pruned to eliminate duplicates Z: 30 34.080 2.164 0.943 0.567 0.931 0.655 CB 1.514 30 residues pruned to eliminate duplicates Z: 7 6.959 1.929 0.701 0.658 0.833 0.833 CB 0.897 Z: 8 13.876 2.096 0.228 0.907 1.000 1.000 CA 1.448 8 residues pruned to eliminate duplicates Z: 8 6.879 1.580 0.386 0.636 0.857 0.143 CB 1.219 Z: 54 44.178 2.220 0.964 0.542 0.868 0.566 CB 1.539 54 residues pruned to eliminate duplicates Z: 60 42.591 2.213 0.866 0.508 0.915 0.559 CB 1.456 60 residues pruned to eliminate duplicates Z: 78 49.887 2.217 0.877 0.471 0.870 0.623 CB 1.617 78 residues pruned to eliminate duplicates Z: 49 43.475 2.263 0.950 0.522 0.917 0.625 CB 1.518 49 residues pruned to eliminate duplicates Z: 38 39.018 2.185 1.154 0.597 0.865 0.811 CB 1.437 38 residues pruned to eliminate duplicates Z: 17 21.065 1.950 0.908 0.687 0.938 0.688 CB 1.272 17 residues pruned to eliminate duplicates Z: 10 11.661 1.886 0.603 0.793 1.000 0.556 CA 0.994 10 residues pruned to eliminate duplicates Z: 10 15.924 1.950 0.775 0.776 1.000 0.556 CA 1.202 10 residues pruned to eliminate duplicates Z: 68 48.626 2.244 0.965 0.469 0.896 0.567 CB 1.552 68 residues pruned to eliminate duplicates Z: 46 46.172 2.235 1.067 0.538 0.933 0.667 CB 1.538 46 residues pruned to eliminate duplicates Z: 11 16.292 1.805 0.803 0.879 0.900 0.900 CA 1.276 11 residues pruned to eliminate duplicates Z: 28 25.457 2.059 0.921 0.404 0.926 0.556 CB 1.480 35 residues pruned to eliminate duplicates Z: 12 17.284 2.022 0.603 0.653 1.000 0.818 CB 1.394 13 residues pruned to eliminate duplicates Z: 26 28.439 2.231 1.041 0.497 0.840 0.640 CB 1.491 26 residues pruned to eliminate duplicates Z: 24 27.981 2.141 0.933 0.450 0.913 0.696 CB 1.625 24 residues pruned to eliminate duplicates Z: 21 25.769 2.194 1.027 0.508 0.850 0.600 CB 1.513 21 residues pruned to eliminate duplicates Z: 43 39.073 2.205 0.904 0.466 0.952 0.643 CB 1.561 43 residues pruned to eliminate duplicates Z: 57 47.356 2.170 0.910 0.557 0.946 0.679 CB 1.527 57 residues pruned to eliminate duplicates Z: 42 36.405 2.146 0.881 0.545 0.902 0.732 CB 1.493 42 residues pruned to eliminate duplicates Z: 10 9.571 1.752 0.440 0.785 0.889 0.667 CB 1.108 Z: 51 38.856 2.165 0.976 0.506 0.900 0.520 CB 1.419 59 residues pruned to eliminate duplicates Z: 8 15.596 2.100 0.601 0.885 0.857 0.571 CA 1.477 8 residues pruned to eliminate duplicates Z: 10 12.966 1.708 0.438 0.877 1.000 1.000 CB 1.278 Z: 35 33.868 2.180 0.964 0.517 0.912 0.618 CB 1.463 35 residues pruned to eliminate duplicates Z: 20 27.503 2.230 0.728 0.542 1.000 0.737 CA 1.571 18 residues pruned to eliminate duplicates Z: 16 22.096 2.034 0.854 0.557 0.933 0.600 CA 1.533 16 residues pruned to eliminate duplicates Z: 7 12.572 2.173 0.683 0.819 0.667 0.500 CA 1.596 7 residues pruned to eliminate duplicates Z: 51 45.587 2.219 1.004 0.525 0.920 0.540 CB 1.538 51 residues pruned to eliminate duplicates Z: 80 56.519 2.246 1.027 0.492 0.899 0.582 CB 1.566 80 residues pruned to eliminate duplicates Z: 43 44.582 2.237 1.024 0.542 0.905 0.619 CB 1.611 43 residues pruned to eliminate duplicates Z: 11 17.044 1.732 0.550 0.920 1.000 0.800 CA 1.414 10 residues pruned to eliminate duplicates Z: 54 35.616 2.104 0.903 0.434 0.925 0.585 CB 1.415 54 residues pruned to eliminate duplicates Z: 8 20.544 2.107 1.040 0.875 1.000 0.571 CA 1.314 8 residues pruned to eliminate duplicates Z: 108 54.797 2.145 0.853 0.491 0.916 0.570 CB 1.468 115 residues pruned to eliminate duplicates Z: 19 20.849 1.995 1.037 0.501 0.833 0.500 CB 1.449 19 residues pruned to eliminate duplicates Z: 28 35.456 2.189 1.008 0.588 0.963 0.704 CB 1.482 28 residues pruned to eliminate duplicates Z: 53 44.291 2.211 1.057 0.488 0.885 0.615 CB 1.545 53 residues pruned to eliminate duplicates Z: 10 13.825 1.691 0.585 0.880 1.000 0.889 CB 1.246 10 residues pruned to eliminate duplicates Z: 9 6.196 1.631 0.425 0.513 0.750 0.250 N 1.241 Z: 54 42.568 2.192 1.028 0.492 0.887 0.623 CB 1.495 54 residues pruned to eliminate duplicates Z: 25 28.768 2.074 1.034 0.498 0.917 0.583 CB 1.521 25 residues pruned to eliminate duplicates Z: 28 21.461 1.930 0.583 0.596 0.926 0.593 CB 1.332 11 residues pruned to eliminate duplicates Z: 79 56.181 2.243 0.967 0.508 0.923 0.667 CB 1.550 79 residues pruned to eliminate duplicates Z: 28 31.450 2.246 1.059 0.484 0.889 0.556 CB 1.496 28 residues pruned to eliminate duplicates Z: 54 46.048 2.239 0.905 0.534 0.925 0.679 CB 1.551 54 residues pruned to eliminate duplicates Z: 22 30.999 2.218 1.064 0.477 0.952 0.714 CB 1.588 22 residues pruned to eliminate duplicates Z: 18 21.312 1.924 0.820 0.620 0.882 0.588 CA 1.493 18 residues pruned to eliminate duplicates Z: 30 29.055 2.056 0.796 0.545 0.931 0.690 CA 1.502 30 residues pruned to eliminate duplicates Z: 47 38.438 2.165 0.848 0.543 0.935 0.587 CB 1.452 47 residues pruned to eliminate duplicates Z: 27 31.685 2.216 1.110 0.526 0.885 0.654 CB 1.464 27 residues pruned to eliminate duplicates Z: 14 15.008 2.134 0.836 0.463 0.846 0.538 CB 1.304 14 residues pruned to eliminate duplicates Z: 24 12.424 1.995 0.570 0.386 0.783 0.478 CB 1.193 20 residues pruned to eliminate duplicates Z: 62 41.608 2.177 0.870 0.481 0.869 0.607 CB 1.536 62 residues pruned to eliminate duplicates Z: 7 3.164 1.634 0.204 0.259 0.667 0.500 C 1.298 Z: 10 16.761 1.728 0.756 0.919 1.000 1.000 CB 1.297 10 residues pruned to eliminate duplicates Z: 7 6.873 1.763 0.176 0.800 1.000 0.833 CB 1.041 Z: 11 11.507 2.055 0.951 0.297 0.800 0.700 CB 1.423 11 residues pruned to eliminate duplicates Z: 7 16.239 2.101 0.617 0.875 1.000 1.000 CA 1.418 Z: 43 35.040 2.164 0.900 0.458 0.905 0.524 CB 1.516 43 residues pruned to eliminate duplicates Z: 43 36.297 2.228 1.002 0.455 0.905 0.500 CB 1.454 43 residues pruned to eliminate duplicates Z: 56 36.560 2.120 0.861 0.424 0.927 0.655 CB 1.459 56 residues pruned to eliminate duplicates Z: 8 3.479 1.588 -0.315 0.554 1.000 0.571 CB 1.147 Z: 8 7.364 1.672 0.276 0.771 1.000 0.857 CB 1.026 7 residues pruned to eliminate duplicates Z: 17 21.300 1.981 0.826 0.623 1.000 0.625 CB 1.311 8 residues pruned to eliminate duplicates Z: 50 46.720 2.247 0.970 0.547 0.918 0.714 CB 1.568 67 residues pruned to eliminate duplicates Z: 46 33.038 2.065 0.944 0.468 0.844 0.533 CB 1.500 28 residues pruned to eliminate duplicates Z: 6 5.257 1.663 0.573 0.484 0.800 0.800 CB 1.142 Z: 52 39.936 2.171 0.860 0.501 0.941 0.647 CB 1.471 52 residues pruned to eliminate duplicates Z: 45 49.855 2.255 0.993 0.575 1.000 0.773 CB 1.555 45 residues pruned to eliminate duplicates Z: 42 29.035 2.103 0.893 0.446 0.878 0.561 CB 1.371 42 residues pruned to eliminate duplicates Z: 10 16.124 1.701 0.789 0.890 1.000 0.778 CB 1.270 10 residues pruned to eliminate duplicates Z: 45 34.987 2.229 0.934 0.405 0.818 0.568 CB 1.651 45 residues pruned to eliminate duplicates Z: 6 8.141 1.763 0.472 0.697 1.000 0.600 CA 1.172 Z: 37 22.299 1.934 0.661 0.494 0.806 0.472 CB 1.445 35 residues pruned to eliminate duplicates Z: 10 17.312 1.884 0.861 0.897 0.889 0.778 CA 1.325 11 residues pruned to eliminate duplicates Z: 9 13.315 1.839 0.528 0.868 1.000 0.750 CA 1.225 9 residues pruned to eliminate duplicates Z: 6 3.637 1.738 -0.193 0.628 0.800 0.800 CB 1.284 6 0.720 1.275 -0.173 0.493 0.600 0.400 CA 0.512 ? Z: 6 6.384 2.010 0.351 0.381 1.000 0.400 CB 1.193 Z: 6 3.307 1.687 -0.086 0.388 1.000 0.400 CB 1.081 Z: 21 34.302 2.342 1.038 0.504 0.900 0.600 CB 1.778 21 residues pruned to eliminate duplicates Z: 10 18.284 1.884 0.926 0.898 0.889 0.889 CB 1.351 10 residues pruned to eliminate duplicates Z: 10 17.030 1.865 0.820 0.878 0.889 0.778 CB 1.366 10 residues pruned to eliminate duplicates Z: 11 9.272 1.719 0.587 0.759 0.900 0.500 CA 0.949 11 residues pruned to eliminate duplicates Z: 24 19.988 1.853 0.954 0.533 0.870 0.652 CB 1.282 24 residues pruned to eliminate duplicates Z: 11 20.558 2.012 1.120 0.626 0.900 0.700 CA 1.504 11 residues pruned to eliminate duplicates Z: 6 7.056 1.606 0.767 0.637 0.800 0.400 CB 1.222 6 residues pruned to eliminate duplicates Z: 15 24.883 1.897 0.937 0.778 1.000 0.786 CA 1.416 15 residues pruned to eliminate duplicates Z: 37 28.949 2.139 0.937 0.434 0.833 0.528 CB 1.496 37 residues pruned to eliminate duplicates Z: 11 15.494 1.710 0.550 0.914 1.000 0.900 CA 1.307 11 residues pruned to eliminate duplicates Z: 6 3.312 1.302 0.865 0.848 1.000 0.600 CB 0.453 Z: 84 56.108 2.175 1.026 0.555 0.916 0.699 CB 1.446 116 residues pruned to eliminate duplicates Z: 10 18.359 1.704 0.892 0.911 1.000 0.667 CB 1.345 Z: 30 26.604 2.056 0.645 0.531 0.897 0.586 CB 1.581 30 residues pruned to eliminate duplicates Z: 22 22.478 1.966 0.725 0.564 0.905 0.667 CB 1.503 21 residues pruned to eliminate duplicates Z: 9 2.195 1.473 0.172 0.353 0.500 0.375 CB 1.054 Z: 15 21.187 1.805 0.739 0.749 1.000 0.857 CB 1.445 10 residues pruned to eliminate duplicates 6 1.855 1.223 0.016 0.361 0.800 0.400 O 0.969 ? Z: 10 4.664 1.677 0.348 0.392 0.667 0.556 C 1.156 7 residues pruned to eliminate duplicates Z: 7 4.103 1.523 0.152 0.433 0.833 0.333 C 1.229 Z: 10 11.057 1.662 0.385 0.863 1.000 0.667 CB 1.175 10 residues pruned to eliminate duplicates Z: 10 18.895 1.846 1.341 0.836 0.889 0.667 CA 1.227 10 residues pruned to eliminate duplicates Z: 10 19.179 1.750 0.912 0.924 1.000 0.889 CB 1.342 10 residues pruned to eliminate duplicates Z: 40 28.914 2.177 0.804 0.423 0.897 0.538 CB 1.423 40 residues pruned to eliminate duplicates Z: 14 13.738 1.962 0.669 0.371 0.923 0.308 CB 1.447 14 residues pruned to eliminate duplicates Z: 39 27.772 2.148 0.819 0.427 0.895 0.500 CB 1.390 39 residues pruned to eliminate duplicates Z: 6 6.170 1.249 1.025 0.737 1.000 0.600 CB 0.882 Z: 7 4.918 1.667 0.385 0.536 1.000 0.500 CB 0.839 Z: 46 32.193 2.132 0.881 0.434 0.911 0.622 CB 1.407 46 residues pruned to eliminate duplicates Z: 21 31.175 2.227 1.062 0.519 0.950 0.600 CB 1.568 21 residues pruned to eliminate duplicates Z: 9 18.604 1.937 1.173 0.812 1.000 0.500 CB 1.190 9 residues pruned to eliminate duplicates Z: 11 4.045 1.463 0.564 0.278 0.700 0.300 CB 1.028 11 residues pruned to eliminate duplicates Z: 79 49.137 2.199 0.991 0.500 0.846 0.667 CB 1.502 66 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 7.930 1.581 0.495 0.771 0.875 0.500 CA 1.067 Z: 8 9.495 1.721 0.569 0.814 1.000 0.714 CB 1.012 9 residues pruned to eliminate duplicates Z: 8 8.583 1.748 0.513 0.765 1.000 0.571 CA 0.970 8 residues pruned to eliminate duplicates Z: 56 51.467 2.272 1.098 0.526 0.891 0.618 CB 1.593 64 residues pruned to eliminate duplicates Z: 43 42.077 2.224 0.879 0.559 0.929 0.714 CB 1.581 50 residues pruned to eliminate duplicates Z: 50 49.773 2.278 1.134 0.557 0.898 0.633 CB 1.542 50 residues pruned to eliminate duplicates Z: 19 25.924 2.106 0.951 0.559 0.944 0.667 CB 1.487 Z: 7 7.339 1.720 1.270 0.361 0.833 0.500 CA 1.070 7 residues pruned to eliminate duplicates Z: 45 43.460 2.255 1.183 0.518 0.841 0.614 CB 1.555 64 residues pruned to eliminate duplicates Z: 66 52.023 2.246 1.030 0.525 0.923 0.677 CB 1.496 66 residues pruned to eliminate duplicates Z: 57 42.566 2.213 0.933 0.489 0.893 0.625 CB 1.506 57 residues pruned to eliminate duplicates Z: 42 46.314 2.316 1.133 0.494 0.927 0.610 CB 1.588 42 residues pruned to eliminate duplicates Z: 44 40.747 2.209 0.889 0.456 0.953 0.605 CB 1.633 44 residues pruned to eliminate duplicates Z: 50 50.570 2.242 1.080 0.561 0.939 0.653 CB 1.555 50 residues pruned to eliminate duplicates Z: 55 46.701 2.218 1.053 0.524 0.926 0.574 CB 1.472 55 residues pruned to eliminate duplicates Z: 46 36.959 2.192 0.953 0.437 0.933 0.644 CB 1.471 46 residues pruned to eliminate duplicates Z: 57 47.336 2.236 0.974 0.517 0.911 0.589 CB 1.547 57 residues pruned to eliminate duplicates Z: 75 47.186 2.204 0.939 0.465 0.892 0.608 CB 1.491 75 residues pruned to eliminate duplicates Z: 42 48.780 2.279 1.140 0.514 0.902 0.634 CB 1.707 42 residues pruned to eliminate duplicates Z: 23 27.924 2.111 0.933 0.570 1.000 0.773 CB 1.363 Z: 6 4.976 1.784 0.279 0.461 1.000 0.800 CA 1.016 6 residues pruned to eliminate duplicates Z: 46 41.567 2.216 0.936 0.521 0.911 0.622 CB 1.552 46 residues pruned to eliminate duplicates Z: 27 35.277 2.210 0.934 0.583 0.962 0.615 CB 1.555 27 residues pruned to eliminate duplicates Z: 47 47.162 2.251 1.061 0.512 0.957 0.674 CB 1.548 47 residues pruned to eliminate duplicates Z: 52 46.655 2.229 0.994 0.504 0.922 0.647 CB 1.588 52 residues pruned to eliminate duplicates Z: 51 45.208 2.215 1.023 0.493 0.920 0.660 CB 1.563 51 residues pruned to eliminate duplicates Z: 7 5.888 1.491 0.861 0.400 0.833 0.833 N 1.155 7 residues pruned to eliminate duplicates Z: 51 43.234 2.235 0.905 0.526 0.920 0.640 CB 1.522 51 residues pruned to eliminate duplicates Z: 74 49.104 2.182 0.950 0.501 0.904 0.616 CB 1.492 74 residues pruned to eliminate duplicates Z: 12 18.827 1.948 1.195 0.604 0.909 0.636 CA 1.324 12 residues pruned to eliminate duplicates Z: 47 43.791 2.238 1.059 0.510 0.870 0.739 CB 1.595 47 residues pruned to eliminate duplicates Z: 47 39.237 2.226 0.917 0.515 0.891 0.739 CB 1.499 47 residues pruned to eliminate duplicates Z: 79 57.297 2.261 0.960 0.537 0.923 0.654 CB 1.529 79 residues pruned to eliminate duplicates Z: 52 42.683 2.163 1.007 0.513 0.922 0.706 CB 1.475 52 residues pruned to eliminate duplicates Z: 46 47.782 2.252 1.081 0.539 0.933 0.600 CB 1.567 46 residues pruned to eliminate duplicates Z: 44 38.471 2.062 0.880 0.594 0.930 0.721 CB 1.488 44 residues pruned to eliminate duplicates Z: 47 41.360 2.253 1.034 0.496 0.870 0.674 CB 1.536 47 residues pruned to eliminate duplicates Z: 51 42.376 2.213 1.047 0.518 0.880 0.680 CB 1.476 51 residues pruned to eliminate duplicates Z: 27 26.401 2.211 0.867 0.477 0.846 0.538 CB 1.517 27 residues pruned to eliminate duplicates Z: 48 41.401 2.202 0.939 0.533 0.915 0.702 CB 1.497 48 residues pruned to eliminate duplicates Z: 31 28.836 2.142 1.040 0.388 0.900 0.467 CB 1.507 31 residues pruned to eliminate duplicates Z: 46 43.931 2.265 1.075 0.517 0.889 0.644 CB 1.541 46 residues pruned to eliminate duplicates Z: 53 45.936 2.206 0.987 0.512 0.923 0.692 CB 1.556 53 residues pruned to eliminate duplicates Z: 79 58.251 2.235 1.010 0.547 0.923 0.705 CB 1.519 79 residues pruned to eliminate duplicates Z: 30 24.096 2.059 0.970 0.374 0.862 0.621 CB 1.464 30 residues pruned to eliminate duplicates Z: 25 25.879 2.148 1.034 0.391 0.958 0.542 CB 1.416 25 residues pruned to eliminate duplicates Z: 21 33.274 2.236 1.170 0.513 0.900 0.650 CA 1.681 21 residues pruned to eliminate duplicates Z: 46 41.946 2.249 0.951 0.516 0.889 0.667 CB 1.577 46 residues pruned to eliminate duplicates Z: 56 47.788 2.225 1.006 0.509 0.891 0.582 CB 1.606 56 residues pruned to eliminate duplicates Z: 12 18.162 2.140 1.013 0.499 0.909 0.545 CB 1.400 12 residues pruned to eliminate duplicates Z: 28 30.123 2.126 1.045 0.437 0.889 0.556 CA 1.601 28 residues pruned to eliminate duplicates Z: 17 16.281 2.102 0.701 0.393 0.875 0.438 CB 1.456 17 residues pruned to eliminate duplicates Z: 29 27.841 2.192 0.768 0.421 0.893 0.607 CA 1.651 29 residues pruned to eliminate duplicates Z: 111 69.713 2.259 1.009 0.516 0.918 0.609 CB 1.570 111 residues pruned to eliminate duplicates Z: 66 51.357 2.234 0.958 0.489 0.908 0.600 CB 1.623 66 residues pruned to eliminate duplicates Z: 55 51.446 2.241 1.005 0.528 0.944 0.556 CB 1.604 55 residues pruned to eliminate duplicates Z: 80 55.706 2.216 0.941 0.523 0.924 0.671 CB 1.541 80 residues pruned to eliminate duplicates Z: 71 51.439 2.191 0.993 0.477 0.914 0.529 CB 1.577 71 residues pruned to eliminate duplicates Z: 51 33.119 2.174 0.808 0.387 0.880 0.520 CB 1.527 51 residues pruned to eliminate duplicates Z: 50 39.241 2.247 0.912 0.416 0.878 0.469 CB 1.623 50 residues pruned to eliminate duplicates Z: 30 31.398 2.202 1.112 0.352 0.897 0.448 CB 1.642 30 residues pruned to eliminate duplicates Z: 31 29.402 2.187 1.022 0.381 0.833 0.500 CB 1.654 31 residues pruned to eliminate duplicates Z: 59 37.529 2.073 0.909 0.448 0.931 0.552 CB 1.411 59 residues pruned to eliminate duplicates Z: 35 29.009 2.206 1.031 0.360 0.824 0.441 CB 1.568 35 residues pruned to eliminate duplicates Z: 24 25.164 2.200 0.969 0.386 0.870 0.522 CB 1.573 24 residues pruned to eliminate duplicates Z: 28 32.624 2.264 0.926 0.426 0.889 0.481 CB 1.750 28 residues pruned to eliminate duplicates Z: 15 13.575 2.020 0.478 0.404 0.929 0.571 CB 1.448 15 residues pruned to eliminate duplicates Z: 14 15.228 2.016 0.824 0.353 0.846 0.538 CA 1.591 14 residues pruned to eliminate duplicates Z: 23 29.106 2.240 0.996 0.417 0.909 0.500 CB 1.664 23 residues pruned to eliminate duplicates Z: 45 34.520 2.193 0.776 0.469 0.886 0.614 CB 1.556 45 residues pruned to eliminate duplicates Z: 30 28.482 2.141 0.920 0.435 0.862 0.448 CB 1.597 30 residues pruned to eliminate duplicates Z: 22 34.527 2.253 1.078 0.485 0.952 0.476 CB 1.716 22 residues pruned to eliminate duplicates Z: 21 29.598 2.201 1.017 0.518 0.900 0.500 CB 1.628 21 residues pruned to eliminate duplicates Z: 46 40.564 2.191 1.052 0.512 0.844 0.622 CB 1.574 46 residues pruned to eliminate duplicates Z: 33 28.187 2.153 0.891 0.378 0.875 0.375 CB 1.593 33 residues pruned to eliminate duplicates Z: 76 47.658 2.184 0.897 0.447 0.907 0.587 CB 1.547 76 residues pruned to eliminate duplicates Z: 21 27.415 2.225 0.981 0.484 0.900 0.550 CB 1.571 21 residues pruned to eliminate duplicates Z: 44 29.504 2.079 0.759 0.495 0.884 0.581 CB 1.399 44 residues pruned to eliminate duplicates Z: 26 32.198 2.300 1.002 0.447 0.920 0.440 CB 1.606 26 residues pruned to eliminate duplicates Z: 26 24.456 2.246 0.950 0.389 0.840 0.480 CB 1.495 26 residues pruned to eliminate duplicates Z: 87 47.060 2.199 0.942 0.439 0.849 0.570 CB 1.490 87 residues pruned to eliminate duplicates Z: 29 27.813 2.167 1.046 0.363 0.857 0.429 CB 1.603 29 residues pruned to eliminate duplicates Z: 49 35.691 2.171 0.984 0.388 0.875 0.542 CB 1.540 49 residues pruned to eliminate duplicates Z: 36 21.058 1.984 0.837 0.371 0.857 0.514 CB 1.308 36 residues pruned to eliminate duplicates Z: 45 27.229 2.092 0.808 0.404 0.864 0.432 CB 1.389 45 residues pruned to eliminate duplicates Z: 54 38.640 2.116 0.902 0.499 0.887 0.509 CB 1.489 54 residues pruned to eliminate duplicates Z: 45 32.032 2.079 0.807 0.479 0.909 0.545 CB 1.445 45 residues pruned to eliminate duplicates Z: 31 30.948 2.213 1.041 0.426 0.833 0.467 CB 1.621 31 residues pruned to eliminate duplicates Z: 38 25.510 2.114 0.795 0.383 0.865 0.595 CB 1.447 38 residues pruned to eliminate duplicates Z: 82 47.259 2.222 0.912 0.458 0.827 0.556 CB 1.560 82 residues pruned to eliminate duplicates Z: 34 27.050 2.102 0.857 0.373 0.848 0.455 CB 1.628 34 residues pruned to eliminate duplicates Z: 80 60.440 2.238 1.033 0.543 0.924 0.646 CB 1.551 80 residues pruned to eliminate duplicates Z: 79 57.617 2.229 0.917 0.543 0.949 0.667 CB 1.543 79 residues pruned to eliminate duplicates Z: 28 32.516 2.265 0.960 0.443 0.926 0.481 CB 1.614 28 residues pruned to eliminate duplicates Z: 36 33.580 2.179 0.942 0.529 0.914 0.686 CB 1.425 36 residues pruned to eliminate duplicates Z: 53 37.288 2.221 0.900 0.406 0.865 0.519 CB 1.562 53 residues pruned to eliminate duplicates Z: 26 17.839 2.186 0.862 0.326 0.760 0.440 CB 1.396 26 residues pruned to eliminate duplicates Z: 112 73.468 2.251 1.058 0.530 0.946 0.649 CB 1.545 103 residues pruned to eliminate duplicates Z: 6 4.358 1.761 0.892 0.335 0.600 0.400 CB 1.167 6 residues pruned to eliminate duplicates Z: 63 48.136 2.226 0.998 0.467 0.887 0.629 CB 1.602 63 residues pruned to eliminate duplicates Z: 56 43.279 2.197 0.914 0.497 0.945 0.655 CB 1.472 56 residues pruned to eliminate duplicates Z: 66 46.096 2.237 0.909 0.466 0.862 0.569 CB 1.609 66 residues pruned to eliminate duplicates Z: 56 44.093 2.229 0.877 0.505 0.909 0.618 CB 1.555 56 residues pruned to eliminate duplicates Z: 54 44.493 2.212 0.939 0.530 0.906 0.660 CB 1.527 54 residues pruned to eliminate duplicates Z: 63 46.153 2.170 1.008 0.503 0.903 0.661 CB 1.484 63 residues pruned to eliminate duplicates Z: 22 35.663 2.171 1.007 0.642 1.000 0.714 CB 1.563 28 residues pruned to eliminate duplicates Z: 80 55.762 2.236 0.962 0.524 0.899 0.633 CB 1.554 80 residues pruned to eliminate duplicates Z: 54 48.791 2.252 0.940 0.525 0.925 0.623 CB 1.619 54 residues pruned to eliminate duplicates Z: 71 54.806 2.221 0.996 0.539 0.929 0.657 CB 1.532 71 residues pruned to eliminate duplicates Z: 54 44.609 2.232 1.059 0.487 0.887 0.585 CB 1.523 54 residues pruned to eliminate duplicates Z: 113 75.326 2.242 1.048 0.522 0.955 0.607 CB 1.588 113 residues pruned to eliminate duplicates Z: 55 46.618 2.201 1.042 0.494 0.907 0.611 CB 1.565 55 residues pruned to eliminate duplicates Z: 12 8.593 1.554 0.476 0.672 0.818 0.636 CB 1.179 12 residues pruned to eliminate duplicates Z: 36 20.280 1.929 0.753 0.465 0.829 0.571 CB 1.267 15 residues pruned to eliminate duplicates Z: 10 12.429 1.660 0.424 0.867 1.000 0.778 CB 1.282 10 residues pruned to eliminate duplicates Z: 39 26.514 2.032 0.897 0.491 0.816 0.632 CB 1.379 36 residues pruned to eliminate duplicates Z: 9 10.976 1.798 0.123 0.886 1.000 0.875 CB 1.387 9 residues pruned to eliminate duplicates Z: 38 28.553 2.070 0.838 0.552 0.919 0.676 CB 1.276 38 residues pruned to eliminate duplicates 134 residues left after pruning, divided into chains as follows: A: 30 B: 55 C: 6 D: 13 E: 11 F: 13 G: 6 CC for partial structure against native data = 36.67 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.291, Contrast = 0.411, Connect. = 0.684 for dens.mod. cycle 1 = 0.290, Contrast = 0.483, Connect. = 0.717 for dens.mod. cycle 2 = 0.290, Contrast = 0.568, Connect. = 0.754 for dens.mod. cycle 3 = 0.290, Contrast = 0.581, Connect. = 0.760 for dens.mod. cycle 4 = 0.290, Contrast = 0.591, Connect. = 0.765 for dens.mod. cycle 5 = 0.290, Contrast = 0.597, Connect. = 0.769 for dens.mod. cycle 6 = 0.290, Contrast = 0.602, Connect. = 0.772 for dens.mod. cycle 7 = 0.290, Contrast = 0.604, Connect. = 0.774 for dens.mod. cycle 8 = 0.290, Contrast = 0.607, Connect. = 0.775 for dens.mod. cycle 9 = 0.290, Contrast = 0.608, Connect. = 0.776 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1144 peaks > 0.5 sigma used to seed fragment search Space for about 236 unique residues taking solvent into account 257 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 23 28.502 2.135 0.754 0.494 1.000 0.545 CB 1.634 B: 23 32.179 2.266 0.960 0.443 0.955 0.455 CB 1.717 23 residues pruned to eliminate duplicates C: 44 44.488 2.271 0.920 0.497 0.930 0.628 CB 1.678 23 residues pruned to eliminate duplicates D: 51 48.718 2.260 1.012 0.568 0.940 0.620 CB 1.510 39 residues pruned to eliminate duplicates E: 20 28.955 2.264 0.943 0.543 0.842 0.579 CB 1.719 F: 13 10.381 1.915 0.850 0.304 0.917 0.417 CB 1.147 7 residues pruned to eliminate duplicates G: 111 63.250 2.256 0.971 0.490 0.891 0.609 CB 1.538 82 residues pruned to eliminate duplicates H: 23 29.042 2.228 1.051 0.448 0.864 0.500 CB 1.655 23 residues pruned to eliminate duplicates I: 43 29.945 2.131 0.838 0.360 0.857 0.452 CB 1.600 43 residues pruned to eliminate duplicates J: 23 31.476 2.235 0.874 0.446 0.955 0.455 CB 1.775 23 residues pruned to eliminate duplicates K: 28 34.602 2.248 1.082 0.424 0.926 0.444 CB 1.664 28 residues pruned to eliminate duplicates L: 35 29.235 2.150 0.768 0.480 0.882 0.647 CB 1.525 35 residues pruned to eliminate duplicates M: 29 26.596 2.103 0.722 0.560 0.929 0.571 CB 1.410 N: 8 17.037 2.061 0.416 0.842 1.000 0.857 CB 1.645 8 residues pruned to eliminate duplicates O: 9 12.163 2.119 0.137 0.828 0.875 0.750 CA 1.536 9 residues pruned to eliminate duplicates P: 32 26.451 2.190 0.944 0.339 0.839 0.484 CB 1.585 32 residues pruned to eliminate duplicates Q: 43 42.787 2.255 0.980 0.471 0.929 0.524 CB 1.641 43 residues pruned to eliminate duplicates R: 30 21.940 2.011 0.915 0.411 0.828 0.448 CB 1.403 30 residues pruned to eliminate duplicates S: 42 48.117 2.308 1.066 0.491 0.951 0.585 CB 1.672 42 residues pruned to eliminate duplicates T: 25 25.574 2.114 0.959 0.394 0.833 0.583 CB 1.692 25 residues pruned to eliminate duplicates U: 79 48.155 2.150 0.861 0.508 0.910 0.628 CB 1.485 79 residues pruned to eliminate duplicates V: 44 38.888 2.292 1.001 0.471 0.837 0.605 CB 1.590 20 residues pruned to eliminate duplicates W: 31 25.914 2.153 0.653 0.385 0.933 0.600 CB 1.609 31 residues pruned to eliminate duplicates X: 35 25.623 2.011 0.716 0.487 0.971 0.588 CB 1.330 29 residues pruned to eliminate duplicates Y: 50 50.414 2.275 1.007 0.549 0.939 0.673 CB 1.602 50 residues pruned to eliminate duplicates Z: 84 62.098 2.239 1.019 0.546 0.952 0.602 CB 1.515 100 residues pruned to eliminate duplicates Z: 22 32.493 2.143 0.893 0.618 0.952 0.714 CA 1.642 22 residues pruned to eliminate duplicates Z: 8 14.810 2.054 0.526 0.887 0.857 0.571 CB 1.501 8 residues pruned to eliminate duplicates Z: 11 16.177 1.849 0.631 0.860 1.000 0.800 CA 1.247 11 residues pruned to eliminate duplicates Z: 21 26.925 2.182 1.062 0.536 0.850 0.500 CB 1.519 21 residues pruned to eliminate duplicates Z: 83 59.783 2.237 0.946 0.559 0.939 0.659 CB 1.525 84 residues pruned to eliminate duplicates Z: 79 48.268 2.164 0.817 0.530 0.923 0.641 CB 1.462 79 residues pruned to eliminate duplicates Z: 39 27.833 2.115 0.837 0.339 0.842 0.395 CB 1.645 39 residues pruned to eliminate duplicates Z: 27 31.525 2.204 1.045 0.433 0.885 0.615 CB 1.663 27 residues pruned to eliminate duplicates Z: 43 47.764 2.343 1.106 0.509 0.881 0.595 CB 1.680 43 residues pruned to eliminate duplicates Z: 9 12.795 2.184 0.628 0.862 0.750 0.375 CA 1.246 Z: 44 33.652 2.144 0.784 0.494 0.930 0.628 CB 1.451 44 residues pruned to eliminate duplicates Z: 10 15.719 1.975 0.657 0.795 0.889 0.667 CA 1.390 9 residues pruned to eliminate duplicates Z: 54 46.131 2.261 1.037 0.445 0.887 0.528 CB 1.642 54 residues pruned to eliminate duplicates Z: 10 15.878 1.899 0.523 0.904 1.000 0.778 CA 1.303 10 residues pruned to eliminate duplicates Z: 29 25.394 2.107 0.916 0.430 0.821 0.500 CB 1.557 29 residues pruned to eliminate duplicates Z: 44 42.906 2.150 1.041 0.556 0.907 0.628 CB 1.557 44 residues pruned to eliminate duplicates Z: 9 14.620 2.186 0.275 0.861 1.000 0.875 CA 1.363 9 residues pruned to eliminate duplicates Z: 10 15.303 1.867 0.614 0.870 0.889 0.889 CA 1.390 20 residues pruned to eliminate duplicates Z: 56 38.860 2.166 0.823 0.490 0.855 0.600 CB 1.568 56 residues pruned to eliminate duplicates Z: 54 41.194 2.199 0.836 0.516 0.906 0.547 CB 1.523 54 residues pruned to eliminate duplicates Z: 22 28.345 2.226 0.955 0.476 0.857 0.571 CB 1.698 22 residues pruned to eliminate duplicates Z: 29 28.771 2.153 0.780 0.546 0.893 0.714 CB 1.519 29 residues pruned to eliminate duplicates Z: 8 17.527 1.977 0.710 0.903 1.000 1.000 CA 1.396 8 residues pruned to eliminate duplicates Z: 9 5.595 1.753 0.978 0.485 0.750 0.500 CB 0.772 Z: 57 51.131 2.243 1.013 0.516 0.946 0.643 CB 1.574 57 residues pruned to eliminate duplicates Z: 56 41.401 2.171 0.874 0.506 0.873 0.618 CB 1.563 56 residues pruned to eliminate duplicates Z: 35 27.809 2.118 0.710 0.509 0.912 0.559 CB 1.432 35 residues pruned to eliminate duplicates Z: 9 16.605 2.222 0.444 0.861 1.000 0.500 CA 1.344 Z: 56 39.346 2.153 0.805 0.515 0.909 0.545 CB 1.480 56 residues pruned to eliminate duplicates Z: 9 12.423 2.059 0.469 0.825 0.875 0.500 CA 1.253 9 residues pruned to eliminate duplicates Z: 30 24.674 2.109 0.914 0.431 0.862 0.586 CB 1.414 30 residues pruned to eliminate duplicates Z: 22 21.611 2.000 1.033 0.411 0.857 0.476 CB 1.485 22 residues pruned to eliminate duplicates Z: 28 33.143 2.239 0.994 0.474 0.926 0.630 CB 1.584 28 residues pruned to eliminate duplicates Z: 57 41.533 2.215 0.785 0.498 0.893 0.589 CB 1.576 57 residues pruned to eliminate duplicates Z: 11 15.159 1.736 0.594 0.875 1.000 0.600 CB 1.259 Z: 57 48.646 2.271 1.000 0.491 0.893 0.607 CB 1.617 57 residues pruned to eliminate duplicates Z: 38 40.443 2.236 0.997 0.573 0.919 0.649 CB 1.510 47 residues pruned to eliminate duplicates Z: 9 15.424 1.770 1.258 0.774 0.875 0.375 CA 1.224 Z: 50 45.808 2.263 0.896 0.537 0.939 0.653 CB 1.566 50 residues pruned to eliminate duplicates Z: 26 25.718 2.087 0.943 0.549 0.960 0.640 CB 1.259 12 residues pruned to eliminate duplicates Z: 55 46.989 2.243 0.900 0.534 0.907 0.630 CB 1.600 55 residues pruned to eliminate duplicates Z: 7 9.246 2.031 0.332 0.527 1.000 0.333 CB 1.359 Z: 18 20.805 1.994 0.712 0.591 0.882 0.706 CB 1.535 18 residues pruned to eliminate duplicates Z: 10 14.626 1.764 0.606 0.873 1.000 0.889 CB 1.254 10 residues pruned to eliminate duplicates Z: 27 29.678 2.162 0.950 0.564 0.846 0.654 CB 1.534 27 residues pruned to eliminate duplicates Z: 13 10.304 1.661 0.904 0.712 0.917 0.667 CB 0.847 13 residues pruned to eliminate duplicates Z: 28 27.589 2.153 1.077 0.456 0.815 0.481 CB 1.525 28 residues pruned to eliminate duplicates Z: 10 13.876 1.845 0.864 0.790 0.889 0.333 CB 1.172 10 residues pruned to eliminate duplicates Z: 6 2.377 1.694 0.121 0.439 0.600 0.400 CB 0.993 6 residues pruned to eliminate duplicates Z: 58 41.680 2.159 0.827 0.502 0.912 0.596 CB 1.531 58 residues pruned to eliminate duplicates Z: 10 17.333 1.897 0.806 0.876 0.889 0.889 CA 1.378 10 residues pruned to eliminate duplicates Z: 74 47.849 2.181 0.862 0.528 0.932 0.603 CB 1.440 73 residues pruned to eliminate duplicates Z: 35 33.737 2.178 0.804 0.515 0.941 0.559 CB 1.541 35 residues pruned to eliminate duplicates Z: 73 46.150 2.153 0.817 0.476 0.903 0.556 CB 1.578 73 residues pruned to eliminate duplicates Z: 54 33.497 2.083 0.839 0.501 0.868 0.679 CB 1.382 54 residues pruned to eliminate duplicates Z: 14 17.791 1.854 0.723 0.665 0.923 0.769 CB 1.436 11 residues pruned to eliminate duplicates Z: 10 14.767 1.741 0.640 0.908 1.000 1.000 CB 1.224 10 residues pruned to eliminate duplicates Z: 19 10.794 1.844 0.521 0.307 0.833 0.500 CB 1.348 19 residues pruned to eliminate duplicates Z: 51 46.929 2.272 0.927 0.574 0.880 0.660 CB 1.605 51 residues pruned to eliminate duplicates Z: 19 28.571 2.261 0.846 0.499 0.889 0.500 CB 1.818 19 residues pruned to eliminate duplicates Z: 10 14.790 1.850 0.696 0.908 0.889 0.889 CA 1.256 10 residues pruned to eliminate duplicates Z: 6 7.019 1.802 0.944 0.548 0.800 0.400 CA 1.069 Z: 46 37.574 2.105 0.922 0.545 0.911 0.711 CB 1.454 46 residues pruned to eliminate duplicates Z: 38 35.200 2.122 0.935 0.564 0.946 0.730 CB 1.400 44 residues pruned to eliminate duplicates Z: 23 20.739 1.959 0.788 0.461 0.864 0.682 CB 1.520 23 residues pruned to eliminate duplicates Z: 54 46.949 2.223 0.800 0.543 0.962 0.660 CB 1.606 54 residues pruned to eliminate duplicates Z: 10 17.314 1.790 0.722 0.905 1.000 0.778 CB 1.332 10 residues pruned to eliminate duplicates Z: 11 16.660 1.991 0.691 0.647 1.000 0.700 CB 1.364 11 residues pruned to eliminate duplicates 6 1.982 1.391 0.272 0.430 0.600 0.400 O 0.898 ? Z: 22 21.039 2.216 0.696 0.482 0.810 0.619 CB 1.537 22 residues pruned to eliminate duplicates Z: 14 12.965 1.799 0.388 0.651 0.846 0.769 CA 1.478 14 residues pruned to eliminate duplicates Z: 7 7.005 1.785 0.374 0.737 1.000 0.667 CB 0.943 7 residues pruned to eliminate duplicates Z: 28 25.385 2.034 0.682 0.569 0.963 0.667 CB 1.387 20 residues pruned to eliminate duplicates Z: 46 44.550 2.239 0.985 0.547 0.911 0.711 CB 1.567 46 residues pruned to eliminate duplicates Z: 94 59.675 2.267 1.014 0.487 0.882 0.548 CB 1.558 94 residues pruned to eliminate duplicates Z: 7 9.151 1.875 0.962 0.331 1.000 0.833 CB 1.222 7 residues pruned to eliminate duplicates Z: 11 12.149 2.067 0.983 0.424 0.700 0.600 CB 1.449 11 residues pruned to eliminate duplicates Z: 50 51.203 2.274 1.006 0.551 0.959 0.633 CB 1.589 50 residues pruned to eliminate duplicates Z: 26 20.685 2.007 0.786 0.421 0.880 0.600 CB 1.424 26 residues pruned to eliminate duplicates Z: 54 45.284 2.236 0.967 0.530 0.887 0.604 CB 1.549 54 residues pruned to eliminate duplicates Z: 59 53.807 2.271 0.991 0.530 0.948 0.638 CB 1.601 59 residues pruned to eliminate duplicates Z: 22 19.893 1.873 0.887 0.550 0.905 0.571 CB 1.293 22 residues pruned to eliminate duplicates Z: 37 41.737 2.270 1.017 0.606 0.917 0.667 CB 1.498 37 residues pruned to eliminate duplicates Z: 32 23.503 2.098 0.816 0.418 0.871 0.613 CB 1.385 32 residues pruned to eliminate duplicates Z: 8 17.230 1.965 0.907 0.868 1.000 0.714 CA 1.271 8 residues pruned to eliminate duplicates Z: 8 15.481 2.081 0.611 0.845 0.857 0.429 CB 1.513 8 residues pruned to eliminate duplicates Z: 43 44.002 2.275 0.949 0.505 0.929 0.619 CB 1.642 43 residues pruned to eliminate duplicates Z: 8 9.038 1.840 0.486 0.867 0.857 0.571 CB 1.067 8 residues pruned to eliminate duplicates Z: 10 16.338 1.879 0.738 0.889 0.889 0.889 CA 1.350 10 residues pruned to eliminate duplicates Z: 46 33.008 2.155 0.876 0.477 0.889 0.578 CB 1.400 46 residues pruned to eliminate duplicates Z: 20 22.561 2.109 0.776 0.436 0.947 0.474 CB 1.559 20 residues pruned to eliminate duplicates Z: 22 33.796 2.190 1.032 0.550 0.905 0.619 CB 1.744 22 residues pruned to eliminate duplicates Z: 53 35.786 2.053 0.989 0.492 0.904 0.558 CB 1.355 53 residues pruned to eliminate duplicates Z: 21 23.570 2.157 0.768 0.508 0.850 0.800 CB 1.613 21 residues pruned to eliminate duplicates Z: 22 21.316 1.927 0.799 0.519 1.000 0.762 CB 1.317 22 residues pruned to eliminate duplicates Z: 40 28.387 2.069 1.005 0.440 0.795 0.590 CB 1.466 63 residues pruned to eliminate duplicates Z: 7 2.585 1.611 0.044 0.384 0.667 0.667 CB 1.065 Z: 45 42.843 2.128 1.014 0.565 0.977 0.750 CB 1.449 45 residues pruned to eliminate duplicates Z: 10 11.726 1.752 0.884 0.560 1.000 0.889 CB 1.118 9 residues pruned to eliminate duplicates Z: 10 18.167 1.829 0.936 0.860 0.889 0.556 CA 1.414 10 residues pruned to eliminate duplicates Z: 56 40.837 2.138 0.974 0.496 0.891 0.527 CB 1.471 56 residues pruned to eliminate duplicates Z: 65 46.245 2.181 0.897 0.523 0.891 0.578 CB 1.534 65 residues pruned to eliminate duplicates Z: 13 10.616 1.737 0.793 0.442 0.833 0.667 CB 1.253 5 residues pruned to eliminate duplicates Z: 62 46.526 2.291 0.877 0.435 0.902 0.492 CB 1.643 80 residues pruned to eliminate duplicates 6 1.589 1.355 0.571 0.201 0.600 0.400 C 0.793 ? Z: 11 13.388 1.758 0.213 0.922 1.000 1.000 CB 1.397 11 residues pruned to eliminate duplicates Z: 17 18.044 1.815 0.753 0.685 0.875 0.688 CA 1.367 17 residues pruned to eliminate duplicates Z: 65 34.927 2.113 0.849 0.478 0.875 0.562 CB 1.306 65 residues pruned to eliminate duplicates Z: 56 31.170 2.102 0.823 0.437 0.818 0.545 CB 1.431 56 residues pruned to eliminate duplicates Z: 12 10.894 2.097 0.576 0.288 0.909 0.364 CB 1.387 12 residues pruned to eliminate duplicates Z: 10 3.054 1.599 0.072 0.215 0.778 0.444 CB 1.068 Z: 11 18.359 1.844 0.806 0.914 1.000 0.800 CA 1.232 11 residues pruned to eliminate duplicates Z: 9 17.623 1.861 0.796 0.905 1.000 0.750 CB 1.327 9 residues pruned to eliminate duplicates Z: 55 28.032 1.976 0.844 0.454 0.833 0.519 CB 1.316 55 residues pruned to eliminate duplicates Z: 10 15.453 1.898 0.721 0.825 0.889 0.556 CA 1.339 10 residues pruned to eliminate duplicates Z: 6 5.676 2.076 0.525 0.306 0.800 0.800 CB 1.243 6 residues pruned to eliminate duplicates Z: 10 15.744 1.752 0.665 0.923 1.000 1.000 CB 1.264 10 residues pruned to eliminate duplicates Z: 10 11.755 1.707 0.364 0.884 1.000 0.556 CB 1.216 10 residues pruned to eliminate duplicates Z: 8 2.632 1.650 -0.181 0.467 1.000 0.571 CB 0.761 Z: 40 42.702 2.155 0.921 0.562 0.974 0.615 CB 1.597 69 residues pruned to eliminate duplicates Z: 6 2.244 1.431 0.382 0.394 0.800 0.600 CB 0.710 Z: 11 9.256 1.883 0.772 0.229 0.800 0.300 CB 1.504 11 residues pruned to eliminate duplicates Z: 100 66.493 2.257 0.999 0.472 0.929 0.616 CB 1.640 63 residues pruned to eliminate duplicates Z: 25 28.647 1.996 0.916 0.584 0.958 0.625 CB 1.472 25 residues pruned to eliminate duplicates Z: 11 12.292 1.670 0.942 0.757 0.900 0.500 CB 1.059 Z: 14 10.487 1.886 0.656 0.404 0.846 0.385 CB 1.218 Z: 9 15.325 1.931 0.696 0.890 0.875 0.500 CB 1.360 Z: 52 44.442 2.283 0.889 0.529 0.882 0.627 CB 1.589 52 residues pruned to eliminate duplicates Z: 8 2.359 1.211 0.418 0.231 0.714 0.571 CB 0.995 Z: 6 2.577 1.256 0.746 0.474 0.800 0.800 CB 0.674 Z: 6 3.596 1.204 0.431 0.509 1.000 0.600 CB 0.925 Z: 47 32.383 2.077 0.892 0.485 0.870 0.543 CB 1.418 47 residues pruned to eliminate duplicates Z: 8 11.069 1.888 0.597 0.836 1.000 0.857 CA 1.038 8 residues pruned to eliminate duplicates Z: 10 13.035 1.876 0.911 0.529 0.889 0.667 CB 1.325 10 residues pruned to eliminate duplicates Z: 47 39.925 2.243 0.904 0.526 0.913 0.696 CB 1.472 47 residues pruned to eliminate duplicates Z: 10 16.691 1.725 0.794 0.878 1.000 0.667 CB 1.305 Z: 57 31.918 2.101 0.760 0.471 0.875 0.625 CB 1.358 57 residues pruned to eliminate duplicates Z: 7 3.464 1.716 -0.130 0.417 0.667 0.667 CB 1.549 Z: 78 50.346 2.200 0.875 0.533 0.909 0.623 CB 1.482 78 residues pruned to eliminate duplicates Z: 10 11.994 1.733 0.566 0.845 1.000 0.667 CB 1.096 10 residues pruned to eliminate duplicates Z: 9 16.386 2.002 0.739 0.886 0.875 0.750 CA 1.372 9 residues pruned to eliminate duplicates Z: 29 29.981 2.075 0.787 0.582 0.893 0.571 CB 1.581 38 residues pruned to eliminate duplicates Z: 9 2.484 1.579 -0.180 0.383 0.750 0.625 CB 1.024 Z: 32 20.969 2.018 0.943 0.372 0.774 0.613 CB 1.422 32 residues pruned to eliminate duplicates Z: 10 14.811 1.941 0.590 0.789 1.000 0.444 CA 1.241 10 residues pruned to eliminate duplicates Z: 27 31.218 2.273 0.863 0.453 0.923 0.577 CB 1.643 27 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 49 51.136 2.337 1.023 0.549 0.917 0.667 CB 1.623 49 residues pruned to eliminate duplicates Z: 15 18.574 1.975 0.823 0.593 1.000 0.714 CB 1.261 15 residues pruned to eliminate duplicates Z: 50 50.721 2.240 1.147 0.545 0.939 0.633 CB 1.535 50 residues pruned to eliminate duplicates Z: 50 53.515 2.323 1.056 0.574 0.918 0.673 CB 1.623 50 residues pruned to eliminate duplicates Z: 83 58.615 2.255 0.918 0.540 0.927 0.671 CB 1.553 83 residues pruned to eliminate duplicates Z: 56 46.975 2.297 0.935 0.513 0.873 0.636 CB 1.612 56 residues pruned to eliminate duplicates Z: 56 51.885 2.264 1.066 0.517 0.927 0.582 CB 1.587 56 residues pruned to eliminate duplicates Z: 49 54.230 2.315 1.025 0.575 0.938 0.667 CB 1.657 49 residues pruned to eliminate duplicates Z: 57 52.068 2.270 1.148 0.532 0.893 0.661 CB 1.549 57 residues pruned to eliminate duplicates Z: 42 45.008 2.356 1.006 0.486 0.902 0.659 CB 1.672 42 residues pruned to eliminate duplicates Z: 50 51.381 2.281 0.915 0.565 0.959 0.694 CB 1.646 50 residues pruned to eliminate duplicates Z: 50 56.228 2.313 1.129 0.574 0.959 0.673 CB 1.584 50 residues pruned to eliminate duplicates Z: 84 61.634 2.254 1.015 0.550 0.928 0.651 CB 1.530 84 residues pruned to eliminate duplicates Z: 42 49.582 2.364 1.059 0.502 0.927 0.610 CB 1.712 42 residues pruned to eliminate duplicates Z: 74 51.386 2.213 1.122 0.453 0.849 0.562 CB 1.583 74 residues pruned to eliminate duplicates Z: 53 51.753 2.310 1.083 0.501 0.904 0.654 CB 1.649 53 residues pruned to eliminate duplicates Z: 56 59.663 2.330 1.105 0.547 0.964 0.600 CB 1.626 56 residues pruned to eliminate duplicates Z: 51 51.200 2.294 1.040 0.556 0.920 0.620 CB 1.593 51 residues pruned to eliminate duplicates Z: 50 55.972 2.328 1.053 0.589 0.959 0.694 CB 1.601 50 residues pruned to eliminate duplicates Z: 11 19.840 2.283 0.695 0.649 0.900 0.800 CA 1.568 11 residues pruned to eliminate duplicates Z: 55 52.513 2.245 1.112 0.548 0.963 0.630 CB 1.493 55 residues pruned to eliminate duplicates Z: 42 45.012 2.373 0.968 0.498 0.878 0.610 CB 1.717 42 residues pruned to eliminate duplicates Z: 50 54.785 2.322 1.051 0.567 0.959 0.694 CB 1.606 50 residues pruned to eliminate duplicates Z: 43 45.618 2.280 1.189 0.498 0.881 0.595 CB 1.603 43 residues pruned to eliminate duplicates Z: 44 46.982 2.259 1.028 0.500 0.953 0.581 CB 1.641 27 residues pruned to eliminate duplicates Z: 9 21.217 2.236 0.793 0.869 1.000 0.750 CA 1.367 4 residues pruned to eliminate duplicates Z: 12 18.134 1.900 0.790 0.713 1.000 0.636 CA 1.326 12 residues pruned to eliminate duplicates Z: 42 49.895 2.287 1.158 0.487 0.951 0.659 CB 1.682 42 residues pruned to eliminate duplicates Z: 48 32.796 2.105 0.963 0.412 0.851 0.511 CB 1.491 48 residues pruned to eliminate duplicates Z: 46 36.690 2.269 0.879 0.431 0.844 0.556 CB 1.631 46 residues pruned to eliminate duplicates Z: 55 44.827 2.264 0.870 0.524 0.870 0.593 CB 1.617 55 residues pruned to eliminate duplicates Z: 54 38.579 2.250 0.936 0.394 0.830 0.491 CB 1.639 54 residues pruned to eliminate duplicates Z: 29 22.155 2.158 0.706 0.409 0.821 0.429 CB 1.523 29 residues pruned to eliminate duplicates Z: 40 37.357 2.207 0.834 0.526 0.897 0.590 CB 1.605 40 residues pruned to eliminate duplicates Z: 38 26.938 2.101 0.672 0.467 0.865 0.459 CB 1.507 38 residues pruned to eliminate duplicates Z: 26 30.954 2.211 0.926 0.465 0.960 0.640 CB 1.570 26 residues pruned to eliminate duplicates Z: 7 7.862 1.872 0.580 0.224 1.000 0.167 CB 1.499 7 residues pruned to eliminate duplicates Z: 57 40.212 2.232 0.890 0.393 0.857 0.518 CB 1.665 57 residues pruned to eliminate duplicates Z: 59 44.044 2.220 0.878 0.411 0.914 0.483 CB 1.666 31 residues pruned to eliminate duplicates Z: 6 6.632 1.818 1.300 0.251 0.800 0.400 N 1.180 6 residues pruned to eliminate duplicates Z: 48 29.764 2.180 0.751 0.374 0.830 0.426 CB 1.567 48 residues pruned to eliminate duplicates Z: 36 30.569 2.245 0.831 0.462 0.829 0.514 CB 1.578 36 residues pruned to eliminate duplicates Z: 43 42.949 2.302 1.091 0.468 0.881 0.524 CB 1.615 43 residues pruned to eliminate duplicates Z: 43 51.865 2.345 1.042 0.539 0.952 0.667 CB 1.689 43 residues pruned to eliminate duplicates Z: 51 50.292 2.262 1.078 0.564 0.940 0.660 CB 1.513 51 residues pruned to eliminate duplicates Z: 56 48.658 2.247 0.986 0.524 0.891 0.655 CB 1.611 56 residues pruned to eliminate duplicates Z: 39 33.861 2.071 1.039 0.500 0.921 0.579 CB 1.412 39 residues pruned to eliminate duplicates Z: 50 53.769 2.308 1.033 0.581 0.959 0.694 CB 1.580 58 residues pruned to eliminate duplicates Z: 7 5.690 1.661 0.686 0.471 1.000 0.500 CA 0.854 7 residues pruned to eliminate duplicates Z: 24 33.182 2.257 1.069 0.458 0.957 0.478 CB 1.617 24 residues pruned to eliminate duplicates Z: 28 28.891 2.185 0.993 0.415 0.926 0.444 CB 1.507 28 residues pruned to eliminate duplicates Z: 18 12.762 1.939 0.946 0.272 0.882 0.529 CB 1.203 18 residues pruned to eliminate duplicates Z: 51 48.117 2.288 1.017 0.543 0.900 0.640 CB 1.571 51 residues pruned to eliminate duplicates Z: 38 35.184 2.238 0.937 0.485 0.919 0.541 CB 1.475 38 residues pruned to eliminate duplicates Z: 57 47.928 2.281 1.007 0.538 0.875 0.607 CB 1.541 57 residues pruned to eliminate duplicates Z: 29 30.857 2.211 1.002 0.459 0.857 0.500 CB 1.602 29 residues pruned to eliminate duplicates Z: 13 7.435 1.852 0.842 0.257 0.750 0.333 CB 1.108 13 residues pruned to eliminate duplicates Z: 16 31.230 2.317 1.121 0.510 0.933 0.600 CB 1.741 16 residues pruned to eliminate duplicates Z: 35 38.940 2.326 1.096 0.444 0.912 0.559 CB 1.591 35 residues pruned to eliminate duplicates Z: 52 34.689 2.092 0.840 0.520 0.882 0.608 CB 1.402 52 residues pruned to eliminate duplicates Z: 9 10.967 1.951 1.026 0.236 0.750 0.125 C 1.777 9 residues pruned to eliminate duplicates Z: 8 9.643 1.928 0.815 0.259 0.857 0.286 O 1.602 8 residues pruned to eliminate duplicates Z: 35 27.099 2.129 0.957 0.348 0.824 0.441 CB 1.597 35 residues pruned to eliminate duplicates Z: 55 31.133 2.154 0.834 0.373 0.815 0.426 CB 1.508 55 residues pruned to eliminate duplicates Z: 111 68.962 2.246 1.000 0.518 0.909 0.591 CB 1.581 111 residues pruned to eliminate duplicates Z: 22 29.838 2.161 0.920 0.465 0.952 0.571 CB 1.708 22 residues pruned to eliminate duplicates Z: 70 50.051 2.216 0.908 0.457 0.899 0.551 CB 1.658 70 residues pruned to eliminate duplicates Z: 78 62.243 2.269 1.073 0.519 0.922 0.636 CB 1.605 78 residues pruned to eliminate duplicates Z: 28 26.099 2.264 0.815 0.426 0.852 0.630 CB 1.550 28 residues pruned to eliminate duplicates Z: 22 24.509 2.187 0.904 0.465 0.857 0.619 CB 1.552 22 residues pruned to eliminate duplicates Z: 22 29.869 2.225 1.089 0.475 0.905 0.571 CB 1.588 22 residues pruned to eliminate duplicates Z: 41 34.370 2.137 0.875 0.404 0.925 0.550 CB 1.623 41 residues pruned to eliminate duplicates Z: 57 45.447 2.183 0.953 0.523 0.911 0.625 CB 1.530 57 residues pruned to eliminate duplicates Z: 23 27.620 2.183 0.985 0.468 0.909 0.545 CB 1.544 23 residues pruned to eliminate duplicates Z: 26 31.927 2.295 0.832 0.477 0.920 0.560 CB 1.688 26 residues pruned to eliminate duplicates Z: 56 40.091 2.206 0.984 0.383 0.909 0.527 CB 1.540 56 residues pruned to eliminate duplicates Z: 49 44.076 2.283 1.013 0.422 0.896 0.500 CB 1.676 49 residues pruned to eliminate duplicates Z: 24 26.619 2.078 1.054 0.489 0.870 0.565 CB 1.512 24 residues pruned to eliminate duplicates Z: 79 43.997 2.157 0.882 0.487 0.833 0.564 CB 1.492 79 residues pruned to eliminate duplicates Z: 40 28.976 2.155 0.623 0.481 0.923 0.538 CB 1.465 40 residues pruned to eliminate duplicates Z: 36 28.922 2.162 0.653 0.508 0.886 0.514 CB 1.532 36 residues pruned to eliminate duplicates Z: 56 43.410 2.187 0.874 0.515 0.909 0.618 CB 1.547 56 residues pruned to eliminate duplicates Z: 54 41.288 2.203 0.980 0.498 0.849 0.623 CB 1.534 54 residues pruned to eliminate duplicates Z: 56 40.244 2.200 0.877 0.498 0.855 0.600 CB 1.541 56 residues pruned to eliminate duplicates Z: 23 32.257 2.111 1.010 0.554 0.955 0.636 CB 1.610 23 residues pruned to eliminate duplicates Z: 79 52.111 2.198 0.875 0.528 0.923 0.615 CB 1.509 79 residues pruned to eliminate duplicates Z: 57 41.480 2.192 0.850 0.493 0.893 0.607 CB 1.542 57 residues pruned to eliminate duplicates Z: 23 30.273 2.130 0.892 0.586 0.955 0.727 CB 1.544 23 residues pruned to eliminate duplicates Z: 79 51.492 2.182 0.932 0.505 0.923 0.615 CB 1.491 79 residues pruned to eliminate duplicates Z: 40 31.931 2.158 0.789 0.482 0.897 0.667 CB 1.502 40 residues pruned to eliminate duplicates Z: 44 38.449 2.242 0.889 0.541 0.860 0.605 CB 1.545 44 residues pruned to eliminate duplicates Z: 35 34.293 2.124 0.914 0.504 0.912 0.647 CB 1.580 35 residues pruned to eliminate duplicates Z: 57 40.494 2.167 0.895 0.468 0.875 0.571 CB 1.555 57 residues pruned to eliminate duplicates Z: 29 27.476 2.125 0.803 0.552 0.929 0.643 CB 1.387 24 residues pruned to eliminate duplicates Z: 6 3.265 1.653 0.557 0.239 0.800 0.400 CA 0.960 6 residues pruned to eliminate duplicates Z: 28 29.267 2.093 0.728 0.604 0.963 0.630 CB 1.465 29 residues pruned to eliminate duplicates Z: 9 9.241 1.716 0.948 0.487 0.750 0.625 CB 1.320 9 residues pruned to eliminate duplicates Z: 30 24.747 2.052 0.648 0.538 0.966 0.621 CB 1.357 30 residues pruned to eliminate duplicates Z: 40 28.775 2.094 0.909 0.485 0.846 0.564 CB 1.383 40 residues pruned to eliminate duplicates Z: 36 27.679 2.088 0.681 0.534 0.886 0.686 CB 1.455 36 residues pruned to eliminate duplicates Z: 13 11.842 1.801 0.555 0.692 0.833 0.750 CB 1.229 13 residues pruned to eliminate duplicates Z: 39 31.444 2.126 0.848 0.513 0.895 0.526 CB 1.433 39 residues pruned to eliminate duplicates Z: 30 29.713 2.105 0.838 0.549 0.966 0.655 CB 1.407 30 residues pruned to eliminate duplicates Z: 57 42.699 2.169 0.982 0.503 0.875 0.589 CB 1.512 57 residues pruned to eliminate duplicates Z: 21 29.094 2.035 1.023 0.625 1.000 0.750 CB 1.405 21 residues pruned to eliminate duplicates Z: 84 56.425 2.214 0.996 0.535 0.916 0.627 CB 1.478 84 residues pruned to eliminate duplicates Z: 9 19.162 1.855 1.033 0.918 1.000 0.750 CB 1.267 10 residues pruned to eliminate duplicates Z: 10 19.769 1.787 1.070 0.880 1.000 0.333 CB 1.291 9 residues pruned to eliminate duplicates Z: 10 20.010 1.795 1.037 0.884 1.000 0.778 CB 1.318 10 residues pruned to eliminate duplicates Z: 10 18.593 1.785 0.836 0.906 1.000 0.889 CB 1.345 10 residues pruned to eliminate duplicates Z: 6 3.075 1.785 -0.255 0.610 0.800 0.800 CB 1.164 7 residues pruned to eliminate duplicates Z: 9 2.293 1.349 -0.074 0.579 0.750 0.625 CB 0.802 138 residues left after pruning, divided into chains as follows: A: 10 B: 98 C: 10 D: 14 E: 6 CC for partial structure against native data = 38.73 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.291, Contrast = 0.432, Connect. = 0.696 for dens.mod. cycle 1 = 0.290, Contrast = 0.503, Connect. = 0.728 for dens.mod. cycle 2 = 0.290, Contrast = 0.586, Connect. = 0.760 for dens.mod. cycle 3 = 0.290, Contrast = 0.595, Connect. = 0.764 for dens.mod. cycle 4 = 0.290, Contrast = 0.603, Connect. = 0.768 for dens.mod. cycle 5 = 0.290, Contrast = 0.607, Connect. = 0.771 for dens.mod. cycle 6 = 0.290, Contrast = 0.610, Connect. = 0.773 for dens.mod. cycle 7 = 0.290, Contrast = 0.611, Connect. = 0.774 for dens.mod. cycle 8 = 0.290, Contrast = 0.613, Connect. = 0.776 for dens.mod. cycle 9 = 0.290, Contrast = 0.613, Connect. = 0.777 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1124 peaks > 0.5 sigma used to seed fragment search Space for about 236 unique residues taking solvent into account 243 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 45 41.554 2.248 0.968 0.459 0.886 0.614 CB 1.665 B: 55 45.040 2.206 0.889 0.486 0.944 0.574 CB 1.580 C: 50 47.470 2.250 1.018 0.502 0.939 0.673 CB 1.587 45 residues pruned to eliminate duplicates D: 49 53.083 2.295 1.101 0.579 0.938 0.625 CB 1.571 50 residues pruned to eliminate duplicates E: 49 49.049 2.240 1.021 0.558 0.958 0.667 CB 1.543 49 residues pruned to eliminate duplicates F: 43 47.914 2.330 1.016 0.496 0.929 0.714 CB 1.701 43 residues pruned to eliminate duplicates G: 13 17.383 2.057 1.054 0.384 0.917 0.583 CA 1.465 13 residues pruned to eliminate duplicates H: 126 62.209 2.205 0.865 0.488 0.896 0.616 CB 1.529 104 residues pruned to eliminate duplicates I: 70 48.771 2.172 0.933 0.487 0.870 0.522 CB 1.628 70 residues pruned to eliminate duplicates J: 20 30.207 2.256 1.017 0.530 0.895 0.579 CB 1.653 20 residues pruned to eliminate duplicates K: 29 30.091 2.120 0.743 0.529 0.964 0.500 CB 1.551 29 residues pruned to eliminate duplicates L: 71 47.422 2.108 0.999 0.563 0.900 0.614 CB 1.405 71 residues pruned to eliminate duplicates M: 46 41.107 2.278 0.954 0.504 0.867 0.556 CB 1.583 46 residues pruned to eliminate duplicates N: 70 50.903 2.189 0.964 0.522 0.913 0.551 CB 1.529 70 residues pruned to eliminate duplicates O: 42 42.084 2.298 0.922 0.515 0.902 0.610 CB 1.624 42 residues pruned to eliminate duplicates P: 8 16.780 2.192 0.434 0.884 1.000 1.000 CA 1.457 8 residues pruned to eliminate duplicates Q: 29 27.927 2.160 0.625 0.529 0.929 0.643 CB 1.575 29 residues pruned to eliminate duplicates R: 44 49.361 2.311 1.106 0.517 0.884 0.651 CB 1.721 45 residues pruned to eliminate duplicates S: 83 54.988 2.236 0.820 0.532 0.939 0.549 CB 1.540 83 residues pruned to eliminate duplicates T: 42 49.594 2.374 1.074 0.528 0.902 0.659 CB 1.695 42 residues pruned to eliminate duplicates U: 74 45.430 2.163 0.912 0.481 0.904 0.644 CB 1.450 74 residues pruned to eliminate duplicates V: 53 41.173 2.206 0.836 0.513 0.942 0.519 CB 1.477 53 residues pruned to eliminate duplicates W: 30 30.076 2.135 0.820 0.538 0.966 0.586 CB 1.434 30 residues pruned to eliminate duplicates X: 20 26.881 2.208 1.005 0.494 0.895 0.684 CB 1.567 20 residues pruned to eliminate duplicates Y: 9 20.486 2.089 0.964 0.832 1.000 0.750 CA 1.325 9 residues pruned to eliminate duplicates Z: 55 42.410 2.154 0.950 0.511 0.926 0.537 CB 1.467 55 residues pruned to eliminate duplicates Z: 55 42.197 2.200 0.895 0.492 0.889 0.537 CB 1.562 55 residues pruned to eliminate duplicates Z: 26 27.551 2.147 0.854 0.485 0.920 0.560 CB 1.527 26 residues pruned to eliminate duplicates Z: 10 18.787 2.033 0.942 0.854 1.000 0.444 CA 1.171 10 residues pruned to eliminate duplicates Z: 56 42.735 2.196 0.779 0.509 0.909 0.673 CB 1.608 56 residues pruned to eliminate duplicates Z: 22 23.589 2.246 0.737 0.453 0.857 0.476 CB 1.614 22 residues pruned to eliminate duplicates Z: 13 10.607 1.676 1.294 0.318 0.750 0.333 CB 1.298 13 residues pruned to eliminate duplicates Z: 63 39.132 2.125 0.896 0.484 0.903 0.565 CB 1.388 63 residues pruned to eliminate duplicates Z: 84 60.340 2.281 0.993 0.491 0.916 0.627 CB 1.605 84 residues pruned to eliminate duplicates Z: 11 15.085 2.237 0.900 0.443 0.700 0.500 CB 1.701 11 residues pruned to eliminate duplicates Z: 10 16.914 2.053 0.638 0.810 1.000 0.667 CA 1.279 10 residues pruned to eliminate duplicates Z: 40 28.657 2.123 0.835 0.402 0.872 0.487 CB 1.497 40 residues pruned to eliminate duplicates Z: 34 32.776 2.176 0.800 0.531 0.909 0.576 CB 1.554 34 residues pruned to eliminate duplicates Z: 28 26.597 2.213 0.939 0.488 0.778 0.556 CB 1.553 28 residues pruned to eliminate duplicates Z: 46 41.628 2.155 1.084 0.546 0.889 0.733 CB 1.486 46 residues pruned to eliminate duplicates Z: 9 20.797 2.107 0.729 0.843 1.000 0.750 CA 1.502 9 residues pruned to eliminate duplicates Z: 86 60.003 2.187 0.957 0.523 0.953 0.600 CB 1.560 86 residues pruned to eliminate duplicates Z: 14 15.824 1.966 0.735 0.591 1.000 0.692 CB 1.179 14 residues pruned to eliminate duplicates Z: 33 22.268 2.115 0.786 0.421 0.844 0.500 CB 1.341 33 residues pruned to eliminate duplicates Z: 53 46.194 2.254 0.857 0.539 0.904 0.673 CB 1.630 53 residues pruned to eliminate duplicates Z: 9 18.668 1.972 0.857 0.847 1.000 0.375 CB 1.339 Z: 6 5.483 1.674 0.674 0.699 1.000 0.600 CA 0.729 Z: 47 37.926 2.252 0.838 0.436 0.891 0.543 CB 1.619 47 residues pruned to eliminate duplicates Z: 26 27.026 2.241 0.821 0.487 0.880 0.600 CB 1.525 26 residues pruned to eliminate duplicates Z: 39 35.743 2.204 0.778 0.529 0.921 0.658 CB 1.561 39 residues pruned to eliminate duplicates Z: 49 50.760 2.282 1.007 0.570 0.938 0.667 CB 1.596 49 residues pruned to eliminate duplicates Z: 8 12.022 1.751 0.897 0.649 1.000 0.714 N 1.191 Z: 9 13.983 2.130 0.398 0.890 1.000 1.000 CA 1.194 9 residues pruned to eliminate duplicates Z: 83 57.090 2.220 0.981 0.559 0.915 0.598 CB 1.481 83 residues pruned to eliminate duplicates Z: 7 8.651 1.875 1.028 0.595 1.000 0.667 CB 0.849 Z: 45 40.970 2.187 0.998 0.532 0.909 0.636 CB 1.507 54 residues pruned to eliminate duplicates Z: 9 11.591 1.803 0.614 0.887 0.875 0.875 CA 1.160 9 residues pruned to eliminate duplicates Z: 11 9.350 1.821 0.649 0.854 0.800 0.700 CB 0.909 Z: 54 36.612 2.121 0.745 0.475 0.925 0.547 CB 1.507 54 residues pruned to eliminate duplicates Z: 9 10.456 1.683 0.406 0.888 1.000 1.000 CA 1.125 9 residues pruned to eliminate duplicates Z: 14 11.124 1.680 0.624 0.755 0.846 0.692 CA 1.065 11 residues pruned to eliminate duplicates Z: 7 6.067 1.746 1.141 0.620 0.667 0.500 N 0.888 6 residues pruned to eliminate duplicates Z: 10 13.003 1.799 0.356 0.918 1.000 1.000 CA 1.253 10 residues pruned to eliminate duplicates Z: 10 13.073 1.899 0.822 0.856 0.889 0.667 CA 1.045 10 residues pruned to eliminate duplicates Z: 11 9.116 1.812 0.445 0.792 0.900 0.500 CB 0.947 11 residues pruned to eliminate duplicates Z: 19 15.063 2.095 0.619 0.436 0.833 0.444 CB 1.342 19 residues pruned to eliminate duplicates Z: 36 43.512 2.299 1.076 0.590 0.914 0.743 CB 1.547 36 residues pruned to eliminate duplicates Z: 51 32.732 2.056 0.810 0.529 0.880 0.580 CB 1.374 51 residues pruned to eliminate duplicates Z: 32 28.421 2.067 0.802 0.566 0.903 0.581 CB 1.424 32 residues pruned to eliminate duplicates Z: 47 40.300 2.190 0.869 0.531 0.913 0.630 CB 1.543 47 residues pruned to eliminate duplicates Z: 68 39.412 2.148 0.894 0.468 0.851 0.597 CB 1.437 82 residues pruned to eliminate duplicates Z: 45 39.849 2.139 0.929 0.555 0.909 0.636 CB 1.519 45 residues pruned to eliminate duplicates Z: 16 20.191 1.887 0.753 0.693 0.867 0.667 CB 1.524 Z: 32 24.557 1.973 0.887 0.435 0.935 0.516 CB 1.354 32 residues pruned to eliminate duplicates Z: 56 52.357 2.232 1.063 0.543 0.927 0.618 CB 1.585 56 residues pruned to eliminate duplicates Z: 11 15.408 1.984 0.905 0.607 1.000 0.900 CB 1.165 Z: 13 16.125 2.005 0.679 0.505 0.833 0.667 CB 1.651 13 residues pruned to eliminate duplicates Z: 17 13.429 1.689 0.757 0.486 0.875 0.625 CB 1.310 11 residues pruned to eliminate duplicates Z: 42 46.167 2.294 0.963 0.545 0.902 0.659 CB 1.698 42 residues pruned to eliminate duplicates Z: 17 20.431 1.971 0.499 0.671 1.000 0.875 CB 1.476 33 residues pruned to eliminate duplicates Z: 19 24.351 1.863 1.153 0.686 0.944 0.556 CB 1.278 19 residues pruned to eliminate duplicates Z: 29 32.159 2.237 0.875 0.405 0.929 0.500 CB 1.724 29 residues pruned to eliminate duplicates Z: 44 31.620 2.014 0.840 0.517 0.953 0.651 CB 1.341 12 residues pruned to eliminate duplicates Z: 11 22.205 2.146 1.064 0.646 0.900 0.700 CB 1.538 11 residues pruned to eliminate duplicates Z: 9 17.802 2.074 0.816 0.778 1.000 0.750 CA 1.308 9 residues pruned to eliminate duplicates Z: 84 58.946 2.220 1.026 0.554 0.916 0.663 CB 1.490 84 residues pruned to eliminate duplicates Z: 10 19.611 1.845 0.871 0.909 1.000 0.778 CB 1.344 10 residues pruned to eliminate duplicates Z: 7 3.664 1.563 -0.115 0.539 1.000 0.833 CB 1.041 Z: 22 27.206 2.215 0.991 0.488 0.857 0.714 CB 1.590 71 residues pruned to eliminate duplicates Z: 70 55.978 2.215 1.035 0.493 0.928 0.565 CB 1.623 70 residues pruned to eliminate duplicates Z: 11 14.146 1.770 0.384 0.912 1.000 1.000 CA 1.293 Z: 22 29.795 2.030 0.833 0.670 1.000 0.667 CB 1.494 33 residues pruned to eliminate duplicates Z: 10 14.569 1.749 0.676 0.894 1.000 0.889 CA 1.189 10 residues pruned to eliminate duplicates Z: 11 15.261 1.838 0.790 0.744 0.900 0.200 CB 1.311 Z: 22 23.071 1.970 0.781 0.507 1.000 0.714 CB 1.424 8 residues pruned to eliminate duplicates Z: 11 15.174 1.838 1.051 0.772 0.900 0.500 CB 1.112 11 residues pruned to eliminate duplicates Z: 10 14.424 1.896 0.997 0.805 0.778 0.333 CB 1.252 11 residues pruned to eliminate duplicates Z: 50 48.400 2.277 0.976 0.516 0.939 0.633 CB 1.612 50 residues pruned to eliminate duplicates Z: 6 7.273 1.714 0.816 0.620 0.800 0.400 CA 1.167 Z: 29 20.778 2.058 0.742 0.478 0.857 0.500 CB 1.307 29 residues pruned to eliminate duplicates Z: 13 16.528 1.812 0.753 0.622 1.000 0.833 CB 1.338 13 residues pruned to eliminate duplicates Z: 10 5.997 1.609 0.677 0.383 0.667 0.444 N 1.258 Z: 50 46.446 2.214 0.977 0.566 0.918 0.714 CB 1.548 50 residues pruned to eliminate duplicates Z: 10 11.850 1.777 0.338 0.884 1.000 0.778 CA 1.200 10 residues pruned to eliminate duplicates Z: 10 15.532 1.817 0.803 0.861 0.889 0.778 CB 1.306 Z: 46 39.070 2.150 1.021 0.528 0.911 0.689 CB 1.431 46 residues pruned to eliminate duplicates Z: 47 38.577 2.146 0.962 0.511 0.935 0.630 CB 1.430 47 residues pruned to eliminate duplicates Z: 39 37.788 2.223 0.931 0.526 0.895 0.684 CB 1.556 40 residues pruned to eliminate duplicates Z: 10 2.265 1.603 0.353 0.196 0.667 0.333 CB 0.750 10 residues pruned to eliminate duplicates Z: 68 51.831 2.227 0.984 0.481 0.925 0.627 CB 1.579 74 residues pruned to eliminate duplicates Z: 15 20.454 1.880 0.826 0.763 0.929 0.857 CA 1.358 15 residues pruned to eliminate duplicates Z: 49 54.914 2.310 1.181 0.576 0.938 0.708 CB 1.561 49 residues pruned to eliminate duplicates Z: 11 18.957 1.759 0.781 0.891 1.000 0.900 CB 1.376 10 residues pruned to eliminate duplicates Z: 53 45.018 2.147 1.064 0.535 0.923 0.654 CB 1.474 53 residues pruned to eliminate duplicates Z: 44 45.341 2.242 1.035 0.490 0.930 0.558 CB 1.646 40 residues pruned to eliminate duplicates Z: 9 15.319 2.294 0.473 0.564 0.875 0.625 CA 1.723 9 residues pruned to eliminate duplicates Z: 18 27.720 2.304 0.841 0.495 0.882 0.529 CB 1.805 18 residues pruned to eliminate duplicates Z: 6 2.655 1.785 0.012 0.281 0.800 0.400 CB 1.051 Z: 37 45.237 2.306 0.985 0.528 0.917 0.583 CB 1.748 37 residues pruned to eliminate duplicates Z: 9 9.711 1.725 0.308 0.832 1.000 0.750 CB 1.143 9 residues pruned to eliminate duplicates Z: 9 3.611 1.719 -0.003 0.416 0.750 0.625 CB 1.085 9 residues pruned to eliminate duplicates Z: 10 16.393 1.835 0.866 0.911 1.000 0.778 CB 1.132 11 residues pruned to eliminate duplicates Z: 8 3.706 1.506 0.969 0.319 0.571 0.571 N 1.009 8 residues pruned to eliminate duplicates Z: 45 40.379 2.158 0.996 0.514 0.932 0.614 CB 1.495 69 residues pruned to eliminate duplicates Z: 32 23.960 2.135 0.779 0.471 0.871 0.548 CB 1.339 32 residues pruned to eliminate duplicates Z: 7 4.114 1.673 -0.106 0.368 1.000 0.833 CB 1.293 7 residues pruned to eliminate duplicates Z: 7 4.886 1.694 0.252 0.494 0.833 0.667 CB 1.134 6 residues pruned to eliminate duplicates Z: 11 17.927 1.779 0.670 0.905 1.000 0.800 CA 1.358 10 residues pruned to eliminate duplicates Z: 42 38.631 2.187 0.808 0.559 0.951 0.659 CB 1.515 42 residues pruned to eliminate duplicates Z: 10 15.589 1.980 0.961 0.516 0.889 0.333 CA 1.482 10 residues pruned to eliminate duplicates Z: 33 28.413 2.065 0.736 0.506 0.938 0.594 CB 1.485 33 residues pruned to eliminate duplicates Z: 7 4.704 1.654 0.460 0.508 0.833 0.500 CA 0.947 7 residues pruned to eliminate duplicates Z: 9 12.890 1.736 0.528 0.858 1.000 0.750 CA 1.265 9 residues pruned to eliminate duplicates Z: 43 36.676 2.138 0.980 0.490 0.881 0.667 CB 1.532 43 residues pruned to eliminate duplicates Z: 58 47.056 2.222 0.995 0.500 0.912 0.526 CB 1.541 58 residues pruned to eliminate duplicates Z: 21 14.908 1.970 0.793 0.357 0.800 0.400 CB 1.377 21 residues pruned to eliminate duplicates Z: 47 43.716 2.104 1.094 0.570 0.935 0.739 CB 1.463 47 residues pruned to eliminate duplicates Z: 6 4.345 1.578 0.118 0.706 1.000 0.600 CB 0.913 Z: 20 17.984 2.106 0.769 0.424 0.895 0.474 CB 1.339 20 residues pruned to eliminate duplicates Z: 12 5.971 1.724 0.344 0.246 0.909 0.364 CB 1.145 12 residues pruned to eliminate duplicates Z: 10 15.844 1.814 0.782 0.889 0.889 0.889 CB 1.324 10 residues pruned to eliminate duplicates Z: 43 46.786 2.297 0.894 0.521 0.929 0.690 CB 1.750 34 residues pruned to eliminate duplicates Z: 10 23.092 2.231 0.603 0.727 1.000 0.556 CA 1.755 10 residues pruned to eliminate duplicates Z: 6 6.379 2.008 1.068 0.602 0.800 0.600 CB 0.779 Z: 10 16.991 1.815 0.877 0.899 1.000 0.778 CB 1.189 11 residues pruned to eliminate duplicates Z: 90 62.304 2.262 0.951 0.483 0.944 0.551 CB 1.613 90 residues pruned to eliminate duplicates Z: 9 14.520 1.819 0.569 0.909 1.000 0.875 CA 1.277 9 residues pruned to eliminate duplicates Z: 72 38.709 2.089 0.724 0.485 0.887 0.549 CB 1.460 72 residues pruned to eliminate duplicates Z: 44 42.096 2.229 0.910 0.559 0.930 0.698 CB 1.531 44 residues pruned to eliminate duplicates Z: 10 14.861 1.779 0.805 0.907 0.889 0.778 CA 1.233 10 residues pruned to eliminate duplicates Z: 21 25.309 2.210 0.889 0.386 0.900 0.650 CA 1.700 21 residues pruned to eliminate duplicates Z: 20 18.674 2.006 0.724 0.409 0.947 0.526 CB 1.438 20 residues pruned to eliminate duplicates Z: 7 5.176 1.593 0.215 0.797 1.000 0.833 CA 0.841 6 residues pruned to eliminate duplicates Z: 36 28.395 2.086 0.784 0.466 0.914 0.543 CB 1.461 36 residues pruned to eliminate duplicates Z: 7 2.960 1.822 0.252 0.402 0.667 0.500 CB 0.881 7 residues pruned to eliminate duplicates Z: 6 3.514 1.572 0.476 0.302 0.800 0.800 N 1.056 6 residues pruned to eliminate duplicates Z: 55 39.372 2.124 0.845 0.497 0.963 0.593 CB 1.424 55 residues pruned to eliminate duplicates Z: 14 15.728 2.237 0.649 0.430 0.846 0.615 CA 1.502 14 residues pruned to eliminate duplicates Z: 18 14.409 1.954 0.660 0.452 0.824 0.529 CB 1.374 18 residues pruned to eliminate duplicates Z: 18 18.097 2.003 0.568 0.560 0.882 0.647 CA 1.494 18 residues pruned to eliminate duplicates Z: 46 37.005 2.279 1.014 0.423 0.822 0.533 CB 1.584 46 residues pruned to eliminate duplicates Z: 7 4.092 1.708 1.044 0.613 0.667 0.667 N 0.645 Z: 75 52.661 2.238 0.957 0.469 0.932 0.595 CB 1.548 53 residues pruned to eliminate duplicates Z: 9 13.888 1.938 0.726 0.586 1.000 0.625 CB 1.352 9 residues pruned to eliminate duplicates Z: 6 2.190 1.680 0.154 0.278 0.800 0.400 CB 0.812 Z: 18 14.979 1.914 0.621 0.588 0.882 0.471 CB 1.220 18 residues pruned to eliminate duplicates Z: 44 40.438 2.210 1.046 0.524 0.884 0.721 CB 1.506 44 residues pruned to eliminate duplicates Z: 10 15.316 1.733 0.948 0.901 0.889 0.778 CA 1.215 15 residues pruned to eliminate duplicates Z: 19 9.945 1.833 0.247 0.482 0.944 0.667 CB 1.105 Z: 9 4.182 1.626 0.330 0.363 0.625 0.500 O 1.268 Z: 55 38.532 2.183 0.965 0.499 0.833 0.630 CB 1.469 55 residues pruned to eliminate duplicates Z: 7 8.660 1.685 0.732 0.832 0.833 0.333 CB 1.091 7 residues pruned to eliminate duplicates Z: 9 2.592 1.416 0.040 0.330 0.750 0.500 CB 0.999 5 residues pruned to eliminate duplicates Z: 11 18.480 1.784 0.730 0.891 1.000 0.800 CA 1.362 10 residues pruned to eliminate duplicates Z: 9 3.019 1.440 -0.244 0.436 1.000 0.625 CB 1.047 Using tripeptides from previous cycle as seeds Z: 12 11.532 1.812 0.607 0.702 0.909 0.364 CB 1.093 Z: 9 21.860 2.096 1.163 0.843 1.000 0.375 CB 1.270 11 residues pruned to eliminate duplicates Z: 9 20.177 2.044 1.074 0.868 1.000 0.625 CA 1.229 9 residues pruned to eliminate duplicates Z: 45 40.653 2.197 0.954 0.527 0.955 0.682 CB 1.456 55 residues pruned to eliminate duplicates Z: 63 40.267 2.155 0.806 0.485 0.903 0.629 CB 1.476 63 residues pruned to eliminate duplicates Z: 80 53.719 2.193 0.929 0.526 0.937 0.633 CB 1.487 80 residues pruned to eliminate duplicates Z: 26 28.153 2.059 1.071 0.580 0.920 0.680 CB 1.330 19 residues pruned to eliminate duplicates Z: 14 16.308 1.675 1.029 0.759 0.923 0.615 CB 1.145 12 residues pruned to eliminate duplicates Z: 7 7.553 1.657 0.795 0.420 1.000 0.500 CA 1.127 Z: 6 7.562 1.581 0.950 0.447 1.000 0.600 CB 1.159 Z: 6 7.576 1.893 0.827 0.388 1.000 0.800 CA 1.103 Z: 10 21.815 2.116 0.906 0.675 1.000 0.778 CA 1.534 10 residues pruned to eliminate duplicates Z: 49 57.208 2.309 1.112 0.579 0.979 0.604 CB 1.603 48 residues pruned to eliminate duplicates Z: 10 13.485 2.080 0.613 0.813 0.889 0.556 CA 1.148 10 residues pruned to eliminate duplicates Z: 41 45.658 2.299 1.075 0.538 0.950 0.600 CB 1.534 41 residues pruned to eliminate duplicates Z: 55 44.361 2.274 0.884 0.521 0.907 0.648 CB 1.520 55 residues pruned to eliminate duplicates Z: 43 45.786 2.340 0.967 0.469 0.929 0.571 CB 1.706 49 residues pruned to eliminate duplicates Z: 49 52.051 2.299 1.064 0.561 0.938 0.729 CB 1.591 49 residues pruned to eliminate duplicates Z: 43 40.429 2.314 0.889 0.468 0.881 0.571 CB 1.674 43 residues pruned to eliminate duplicates Z: 50 48.860 2.272 0.968 0.561 0.939 0.653 CB 1.567 50 residues pruned to eliminate duplicates Z: 41 45.043 2.260 1.151 0.544 0.925 0.625 CB 1.518 41 residues pruned to eliminate duplicates Z: 49 54.878 2.301 1.131 0.573 0.938 0.729 CB 1.606 49 residues pruned to eliminate duplicates Z: 6 11.282 2.040 1.095 0.343 1.000 0.800 CB 1.401 Z: 8 5.771 1.740 0.834 0.432 0.714 0.571 CB 1.026 14 residues pruned to eliminate duplicates Z: 41 40.048 2.210 1.092 0.526 0.925 0.550 CB 1.443 41 residues pruned to eliminate duplicates Z: 23 24.488 2.237 0.692 0.460 0.864 0.500 CB 1.664 23 residues pruned to eliminate duplicates Z: 43 44.628 2.323 1.062 0.485 0.881 0.571 CB 1.656 43 residues pruned to eliminate duplicates Z: 43 42.196 2.285 0.871 0.519 0.905 0.571 CB 1.652 62 residues pruned to eliminate duplicates Z: 42 42.375 2.310 0.891 0.479 0.902 0.610 CB 1.714 42 residues pruned to eliminate duplicates Z: 43 44.824 2.301 0.887 0.516 0.881 0.714 CA 1.778 43 residues pruned to eliminate duplicates Z: 25 24.474 2.227 0.860 0.434 0.792 0.417 CB 1.632 25 residues pruned to eliminate duplicates Z: 27 25.604 2.136 0.793 0.406 0.885 0.538 CB 1.635 27 residues pruned to eliminate duplicates Z: 42 46.137 2.332 1.079 0.469 0.927 0.610 CB 1.654 42 residues pruned to eliminate duplicates Z: 43 38.545 2.288 0.843 0.484 0.857 0.643 CB 1.672 43 residues pruned to eliminate duplicates Z: 50 29.960 2.036 0.780 0.456 0.878 0.469 CB 1.407 50 residues pruned to eliminate duplicates Z: 22 27.926 2.257 0.827 0.434 0.952 0.524 CB 1.662 22 residues pruned to eliminate duplicates Z: 44 41.244 2.253 1.093 0.446 0.907 0.581 CB 1.556 44 residues pruned to eliminate duplicates Z: 42 45.719 2.287 1.032 0.486 0.878 0.610 CB 1.775 42 residues pruned to eliminate duplicates Z: 26 23.586 2.237 0.884 0.385 0.840 0.480 CB 1.505 26 residues pruned to eliminate duplicates Z: 9 6.519 1.824 0.452 0.409 1.000 0.375 CB 0.957 Z: 6 10.925 1.668 1.456 0.354 1.000 0.200 C 1.396 15 residues pruned to eliminate duplicates Z: 38 29.072 2.136 0.717 0.502 0.892 0.514 CB 1.459 49 residues pruned to eliminate duplicates Z: 54 44.638 2.265 0.949 0.528 0.887 0.491 CB 1.524 54 residues pruned to eliminate duplicates Z: 56 52.593 2.263 1.086 0.535 0.945 0.618 CB 1.535 56 residues pruned to eliminate duplicates Z: 21 14.918 1.868 0.919 0.418 0.850 0.550 CB 1.193 21 residues pruned to eliminate duplicates Z: 6 4.190 1.782 0.527 0.350 0.800 0.600 CA 1.012 6 residues pruned to eliminate duplicates Z: 54 46.924 2.259 0.966 0.513 0.906 0.623 CB 1.582 54 residues pruned to eliminate duplicates Z: 32 22.748 2.073 0.951 0.377 0.774 0.581 CB 1.488 32 residues pruned to eliminate duplicates Z: 23 24.600 2.060 0.899 0.437 0.909 0.682 CB 1.575 23 residues pruned to eliminate duplicates Z: 19 34.607 2.350 1.069 0.532 0.944 0.667 CB 1.721 19 residues pruned to eliminate duplicates Z: 19 32.205 2.333 1.055 0.511 0.944 0.722 CB 1.658 19 residues pruned to eliminate duplicates Z: 48 38.601 2.159 0.914 0.515 0.936 0.617 CB 1.434 76 residues pruned to eliminate duplicates Z: 55 41.536 2.120 0.969 0.498 0.926 0.648 CB 1.465 55 residues pruned to eliminate duplicates Z: 54 45.525 2.242 0.901 0.529 0.906 0.623 CB 1.575 54 residues pruned to eliminate duplicates Z: 28 34.868 2.239 1.055 0.485 0.852 0.667 CB 1.738 28 residues pruned to eliminate duplicates Z: 54 41.044 2.165 0.945 0.486 0.887 0.585 CB 1.532 54 residues pruned to eliminate duplicates Z: 53 45.109 2.250 0.955 0.458 0.885 0.558 CB 1.678 53 residues pruned to eliminate duplicates Z: 12 8.384 1.971 0.690 0.198 0.727 0.364 CB 1.496 12 residues pruned to eliminate duplicates Z: 55 40.159 2.137 0.950 0.467 0.926 0.685 CB 1.465 55 residues pruned to eliminate duplicates Z: 111 61.548 2.223 0.880 0.500 0.882 0.582 CB 1.593 111 residues pruned to eliminate duplicates Z: 58 40.938 2.196 0.838 0.477 0.877 0.614 CB 1.567 58 residues pruned to eliminate duplicates Z: 29 29.281 2.139 0.955 0.457 0.857 0.571 CB 1.614 29 residues pruned to eliminate duplicates Z: 52 39.943 2.181 0.873 0.496 0.902 0.647 CB 1.525 52 residues pruned to eliminate duplicates Z: 35 29.854 2.081 1.070 0.429 0.824 0.588 CB 1.553 35 residues pruned to eliminate duplicates Z: 34 34.801 2.161 0.778 0.582 0.909 0.636 CB 1.603 34 residues pruned to eliminate duplicates Z: 79 53.503 2.195 0.905 0.529 0.923 0.679 CB 1.525 79 residues pruned to eliminate duplicates Z: 54 46.805 2.219 0.979 0.505 0.943 0.623 CB 1.544 54 residues pruned to eliminate duplicates Z: 6 3.619 1.827 0.167 0.235 1.000 0.600 CA 1.033 6 residues pruned to eliminate duplicates Z: 102 56.124 2.156 0.895 0.512 0.931 0.624 CB 1.451 102 residues pruned to eliminate duplicates Z: 82 54.063 2.224 0.912 0.464 0.901 0.543 CB 1.625 82 residues pruned to eliminate duplicates Z: 79 54.755 2.197 0.856 0.529 0.949 0.654 CB 1.557 79 residues pruned to eliminate duplicates Z: 36 28.726 2.155 0.644 0.479 0.914 0.514 CB 1.531 36 residues pruned to eliminate duplicates Z: 8 10.657 1.766 1.218 0.470 0.857 0.714 CB 1.237 8 residues pruned to eliminate duplicates Z: 35 34.181 2.216 0.806 0.518 0.912 0.618 CB 1.578 35 residues pruned to eliminate duplicates Z: 35 39.393 2.198 0.971 0.511 0.941 0.647 CB 1.640 35 residues pruned to eliminate duplicates Z: 7 8.002 1.756 1.161 0.482 0.667 0.667 O 1.314 7 residues pruned to eliminate duplicates Z: 54 46.148 2.240 0.861 0.519 0.925 0.642 CB 1.613 54 residues pruned to eliminate duplicates Z: 111 68.088 2.244 0.931 0.516 0.918 0.636 CB 1.605 111 residues pruned to eliminate duplicates Z: 35 37.859 2.178 0.942 0.507 0.971 0.618 CB 1.570 35 residues pruned to eliminate duplicates Z: 71 48.949 2.216 0.907 0.483 0.914 0.586 CB 1.540 71 residues pruned to eliminate duplicates Z: 82 55.128 2.174 1.004 0.519 0.914 0.667 CB 1.511 58 residues pruned to eliminate duplicates Z: 6 4.449 1.797 0.887 0.451 0.600 0.600 CB 1.028 6 residues pruned to eliminate duplicates Z: 47 34.363 2.035 0.952 0.500 0.913 0.587 CB 1.397 47 residues pruned to eliminate duplicates Z: 65 43.673 2.167 0.926 0.476 0.891 0.516 CB 1.505 65 residues pruned to eliminate duplicates Z: 96 59.497 2.234 0.982 0.469 0.905 0.589 CB 1.573 96 residues pruned to eliminate duplicates Z: 36 29.508 2.147 0.824 0.468 0.886 0.486 CB 1.486 36 residues pruned to eliminate duplicates Z: 83 55.900 2.250 0.905 0.520 0.927 0.598 CB 1.524 83 residues pruned to eliminate duplicates Z: 37 32.028 2.169 0.965 0.512 0.833 0.639 CB 1.485 37 residues pruned to eliminate duplicates Z: 41 29.118 2.124 0.830 0.490 0.875 0.625 CB 1.368 41 residues pruned to eliminate duplicates Z: 82 51.379 2.226 0.830 0.479 0.926 0.580 CB 1.545 82 residues pruned to eliminate duplicates Z: 29 26.680 2.083 0.802 0.547 0.929 0.607 CB 1.381 29 residues pruned to eliminate duplicates Z: 83 57.983 2.241 0.980 0.561 0.902 0.634 CB 1.507 83 residues pruned to eliminate duplicates Z: 56 41.173 2.196 0.916 0.500 0.909 0.491 CB 1.452 56 residues pruned to eliminate duplicates Z: 29 31.149 2.156 0.971 0.540 0.929 0.643 CB 1.435 29 residues pruned to eliminate duplicates Z: 83 52.587 2.188 0.931 0.534 0.902 0.659 CB 1.473 83 residues pruned to eliminate duplicates Z: 83 57.412 2.234 0.995 0.543 0.890 0.622 CB 1.533 83 residues pruned to eliminate duplicates Z: 15 16.639 1.900 0.895 0.586 0.929 0.429 CB 1.225 Z: 10 22.819 1.846 1.100 0.894 1.000 0.556 CB 1.408 15 residues pruned to eliminate duplicates Z: 11 20.798 1.816 0.907 0.868 1.000 0.400 CA 1.389 11 residues pruned to eliminate duplicates Z: 40 39.880 2.265 0.931 0.475 0.897 0.615 CB 1.669 40 residues pruned to eliminate duplicates Z: 6 4.214 1.800 0.080 0.431 0.800 0.600 CB 1.302 4 residues pruned to eliminate duplicates 154 residues left after pruning, divided into chains as follows: A: 23 B: 112 C: 9 D: 10 CC for partial structure against native data = 43.81 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 4 used as input for final density modification = 0.291, Contrast = 0.435, Connect. = 0.702 for dens.mod. cycle 1 = 0.290, Contrast = 0.498, Connect. = 0.731 for dens.mod. cycle 2 = 0.290, Contrast = 0.582, Connect. = 0.763 for dens.mod. cycle 3 = 0.290, Contrast = 0.594, Connect. = 0.767 for dens.mod. cycle 4 = 0.290, Contrast = 0.603, Connect. = 0.771 for dens.mod. cycle 5 = 0.290, Contrast = 0.608, Connect. = 0.773 for dens.mod. cycle 6 = 0.290, Contrast = 0.611, Connect. = 0.775 for dens.mod. cycle 7 = 0.290, Contrast = 0.613, Connect. = 0.776 for dens.mod. cycle 8 = 0.290, Contrast = 0.615, Connect. = 0.777 for dens.mod. cycle 9 = 0.290, Contrast = 0.615, Connect. = 0.778 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 4.23 - 3.31 - 2.88 - 2.61 - 2.42 - 2.27 - 2.15 - 2.06 - 1.97 - 1.91 0.665 0.640 0.622 0.668 0.674 0.713 0.734 0.729 0.675 0.624 0.914 0.912 0.853 0.842 0.826 0.854 0.887 0.886 0.830 0.763 N 1795 1831 1789 1773 1777 1840 1861 1676 2023 1556 Estimated mean FOM = 0.675 Pseudo-free CC = 72.08 % Best trace (cycle 4 with CC 43.81%) was saved as ./1o6a-1.9-parrot-hancs/1o6a-1.9-parrot-hancs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.3 - Setup, data input and phasing 2.3 - FFTs and peak-searches 5.3 - Sphere of influence 0.2 - Rest of density modification 0.0 - Alpha-helix search 448.4 - Tripeptide search 4643.6 - Chain tracing 0.0 - NCS analysis 6.1 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 17:13:40 Total time: 5106.29 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 85.46 Used memory is bytes: 15565576