null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 15:32:41 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: ./1vr8-1.8-parrot-hancs/1vr8-1.8-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./1vr8-1.8-parrot-hancs/1vr8-1.8-parrot-hancs.ins Phases from ./1vr8-1.8-parrot-hancs/1vr8-1.8-parrot-hancs.phi Native data from ./1vr8-1.8-parrot-hancs/1vr8-1.8-parrot-hancs.hkl Listing output to ./1vr8-1.8-parrot-hancs/1vr8-1.8-parrot-hancs.lst Phases output to ./1vr8-1.8-parrot-hancs/1vr8-1.8-parrot-hancs.phs Poly-Ala trace output to ./1vr8-1.8-parrot-hancs/1vr8-1.8-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 32 2 1 Allowed origin shift code: 10 16612 Reflections read from file ./1vr8-1.8-parrot-hancs/1vr8-1.8-parrot-hancs.phi 16612 Reflections read from file ./1vr8-1.8-parrot-hancs/1vr8-1.8-parrot-hancs.hkl 16612 Unique data, highest resolution = 1.751 Angstroms Anisotropic scaling: intensities multiplied by 0.000247h^2 +0.000247k^2 -0.000114l^2 +0.000000kl +0.000000hl +0.000247hk 9 Reflections with d > 1.951 and 0 in range 1.951 > d > 1.751 added Density sharpening factor set to 1.12 Fourier grid = 128 x 128 x 25 0.000 <= z <= 0.167 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.733 = 0.300, Contrast = 0.572, Connect. = 0.776 for dens.mod. cycle 1 = 0.300, Contrast = 0.643, Connect. = 0.783 for dens.mod. cycle 2 = 0.300, Contrast = 0.710, Connect. = 0.793 for dens.mod. cycle 3 = 0.300, Contrast = 0.722, Connect. = 0.796 for dens.mod. cycle 4 = 0.300, Contrast = 0.727, Connect. = 0.798 for dens.mod. cycle 5 = 0.300, Contrast = 0.731, Connect. = 0.799 for dens.mod. cycle 6 = 0.300, Contrast = 0.732, Connect. = 0.800 for dens.mod. cycle 7 = 0.300, Contrast = 0.733, Connect. = 0.800 for dens.mod. cycle 8 = 0.300, Contrast = 0.734, Connect. = 0.801 for dens.mod. cycle 9 = 0.300, Contrast = 0.734, Connect. = 0.801 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 787 peaks > 0.5 sigma used to seed fragment search Space for about 186 unique residues taking solvent into account 167 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 48.913 2.390 1.241 0.946 1.000 0.733 CB 1.631 B: 23 34.540 2.094 1.054 0.689 0.909 0.727 CB 1.585 C: 11 22.826 2.315 0.987 0.535 0.900 0.700 CB 1.684 D: 17 46.099 2.280 1.181 0.943 1.000 0.812 CB 1.605 17 residues pruned to eliminate duplicates E: 16 45.527 2.397 1.211 0.916 0.933 0.667 CB 1.679 16 residues pruned to eliminate duplicates F: 16 44.711 2.386 1.257 0.918 0.933 0.800 CB 1.619 16 residues pruned to eliminate duplicates G: 22 41.364 2.208 1.183 0.733 0.952 0.667 CB 1.596 23 residues pruned to eliminate duplicates H: 17 16.075 2.029 1.107 0.457 0.750 0.562 CB 1.310 I: 16 38.984 2.300 0.991 0.914 1.000 0.867 CB 1.555 17 residues pruned to eliminate duplicates J: 18 43.602 2.247 1.192 0.867 1.000 0.824 CB 1.570 17 residues pruned to eliminate duplicates K: 16 54.317 2.396 1.340 0.942 1.000 0.800 CB 1.736 16 residues pruned to eliminate duplicates L: 18 44.191 2.192 1.343 0.897 1.000 0.647 CB 1.494 18 residues pruned to eliminate duplicates M: 16 47.003 2.409 1.153 0.924 1.000 0.800 CB 1.643 16 residues pruned to eliminate duplicates N: 38 34.979 2.154 0.949 0.576 0.892 0.568 CB 1.428 39 residues pruned to eliminate duplicates O: 21 44.787 2.239 1.177 0.785 0.950 0.750 CB 1.683 21 residues pruned to eliminate duplicates P: 22 37.721 2.188 1.020 0.714 1.000 0.667 CB 1.534 21 residues pruned to eliminate duplicates Q: 10 22.810 2.251 1.069 0.584 0.889 0.778 CB 1.694 10 residues pruned to eliminate duplicates R: 28 40.682 2.272 1.072 0.689 0.926 0.852 CB 1.510 22 residues pruned to eliminate duplicates S: 55 52.760 2.242 1.050 0.644 0.926 0.704 CB 1.475 33 residues pruned to eliminate duplicates T: 22 30.995 1.992 1.010 0.699 1.000 0.810 CB 1.408 22 residues pruned to eliminate duplicates U: 18 45.007 2.199 1.150 0.937 1.000 0.647 CB 1.607 18 residues pruned to eliminate duplicates V: 13 24.849 2.024 0.819 0.863 1.000 0.917 CB 1.430 13 residues pruned to eliminate duplicates W: 17 20.166 2.032 1.154 0.548 0.812 0.625 CB 1.353 17 residues pruned to eliminate duplicates X: 17 46.624 2.316 1.143 0.940 1.000 0.875 CB 1.631 17 residues pruned to eliminate duplicates Y: 13 27.222 2.044 0.864 0.871 1.000 0.750 CA 1.505 13 residues pruned to eliminate duplicates Z: 11 31.296 2.249 1.157 0.822 1.000 0.700 CA 1.543 Z: 10 27.901 2.213 1.154 0.863 0.889 0.667 CB 1.610 10 residues pruned to eliminate duplicates Z: 54 50.652 2.274 0.957 0.573 0.981 0.717 CB 1.485 54 residues pruned to eliminate duplicates Z: 11 25.447 2.249 0.871 0.882 0.900 0.800 CA 1.537 11 residues pruned to eliminate duplicates Z: 56 41.547 2.182 0.861 0.560 0.891 0.691 CB 1.461 56 residues pruned to eliminate duplicates Z: 37 37.995 2.318 0.941 0.421 0.944 0.694 CB 1.618 11 residues pruned to eliminate duplicates Z: 16 48.070 2.366 1.319 0.936 1.000 0.600 CB 1.575 16 residues pruned to eliminate duplicates Z: 46 44.472 2.151 1.003 0.541 0.956 0.444 CB 1.546 46 residues pruned to eliminate duplicates Z: 10 24.134 2.265 0.940 0.771 0.889 0.333 CB 1.620 10 residues pruned to eliminate duplicates Z: 11 24.182 2.197 0.883 0.852 0.900 0.600 CA 1.519 11 residues pruned to eliminate duplicates Z: 14 21.315 1.835 0.836 0.788 1.000 0.538 CB 1.362 14 residues pruned to eliminate duplicates Z: 11 30.819 2.228 1.001 0.830 1.000 0.600 CB 1.643 11 residues pruned to eliminate duplicates Z: 17 33.303 2.215 0.772 0.913 0.938 0.875 CB 1.602 17 residues pruned to eliminate duplicates Z: 55 51.141 2.251 1.055 0.607 0.926 0.667 CB 1.468 55 residues pruned to eliminate duplicates Z: 10 29.779 2.131 1.018 0.933 1.000 1.000 CB 1.611 10 residues pruned to eliminate duplicates Z: 53 49.805 2.246 1.086 0.576 0.904 0.635 CB 1.516 53 residues pruned to eliminate duplicates Z: 11 32.410 2.240 1.218 0.868 0.900 0.700 CA 1.676 11 residues pruned to eliminate duplicates Z: 54 56.316 2.314 1.176 0.588 0.943 0.660 CB 1.497 54 residues pruned to eliminate duplicates Z: 14 20.630 1.917 0.661 0.828 1.000 0.615 CB 1.353 14 residues pruned to eliminate duplicates Z: 13 23.756 2.110 0.700 0.920 0.917 0.833 CB 1.469 13 residues pruned to eliminate duplicates Z: 34 34.912 2.193 1.020 0.506 0.879 0.606 CB 1.552 34 residues pruned to eliminate duplicates Z: 7 7.235 1.914 0.624 0.411 0.667 0.500 C 1.565 4 residues pruned to eliminate duplicates Z: 36 36.287 2.282 0.901 0.445 0.971 0.657 CB 1.541 36 residues pruned to eliminate duplicates Z: 55 55.757 2.294 1.028 0.612 0.944 0.704 CB 1.553 56 residues pruned to eliminate duplicates Z: 39 49.097 2.276 1.238 0.656 0.868 0.711 CB 1.557 39 residues pruned to eliminate duplicates Z: 13 18.847 1.770 0.789 0.918 1.000 1.000 CB 1.212 13 residues pruned to eliminate duplicates Z: 15 18.116 1.832 0.640 0.793 0.929 0.786 CA 1.342 15 residues pruned to eliminate duplicates Z: 17 44.797 2.322 1.183 0.941 1.000 0.750 CB 1.533 17 residues pruned to eliminate duplicates Z: 41 39.491 2.232 0.915 0.571 0.875 0.650 CB 1.559 41 residues pruned to eliminate duplicates Z: 12 20.403 2.083 0.849 0.794 0.909 0.909 CB 1.358 13 residues pruned to eliminate duplicates Z: 75 50.980 2.224 0.933 0.495 0.919 0.689 CB 1.507 75 residues pruned to eliminate duplicates Z: 54 59.816 2.328 1.193 0.639 0.925 0.679 CB 1.528 54 residues pruned to eliminate duplicates Z: 15 16.261 2.057 1.173 0.475 0.786 0.714 CB 1.269 15 residues pruned to eliminate duplicates Z: 17 45.530 2.341 1.240 0.882 1.000 0.875 CB 1.570 17 residues pruned to eliminate duplicates Z: 12 30.351 2.143 1.056 0.860 1.000 0.636 CB 1.527 12 residues pruned to eliminate duplicates Z: 38 40.472 2.127 0.959 0.611 0.919 0.757 CB 1.564 38 residues pruned to eliminate duplicates Z: 54 52.424 2.284 1.037 0.620 0.925 0.698 CB 1.494 54 residues pruned to eliminate duplicates Z: 15 14.089 2.139 0.628 0.292 0.929 0.429 CB 1.471 15 residues pruned to eliminate duplicates Z: 38 33.176 2.224 0.818 0.424 0.973 0.568 CB 1.500 38 residues pruned to eliminate duplicates Z: 17 33.147 2.226 0.665 0.939 1.000 0.875 CA 1.553 17 residues pruned to eliminate duplicates Z: 13 18.665 1.991 0.580 0.798 0.917 0.667 CB 1.440 13 residues pruned to eliminate duplicates Z: 13 23.708 2.031 0.881 0.809 0.917 0.750 CB 1.493 13 residues pruned to eliminate duplicates Z: 38 35.676 2.107 1.005 0.566 0.892 0.649 CB 1.461 38 residues pruned to eliminate duplicates Z: 17 27.454 2.132 0.959 0.603 0.938 0.562 CB 1.588 17 residues pruned to eliminate duplicates Z: 20 31.034 2.213 1.116 0.578 0.842 0.737 CB 1.675 20 residues pruned to eliminate duplicates Z: 58 51.769 2.244 0.997 0.617 0.947 0.719 CB 1.446 58 residues pruned to eliminate duplicates Z: 14 14.760 1.862 0.456 0.859 0.923 0.846 CB 1.204 13 residues pruned to eliminate duplicates Z: 39 37.639 2.143 1.120 0.590 0.868 0.658 CB 1.419 39 residues pruned to eliminate duplicates Z: 20 13.126 1.845 0.598 0.429 0.842 0.474 CB 1.306 18 residues pruned to eliminate duplicates Z: 16 21.894 2.123 0.900 0.462 1.000 0.733 CB 1.456 16 residues pruned to eliminate duplicates Z: 16 47.680 2.392 1.144 0.940 1.000 0.933 CB 1.668 16 residues pruned to eliminate duplicates Z: 54 54.375 2.321 0.975 0.604 0.962 0.679 CB 1.534 54 residues pruned to eliminate duplicates Z: 59 45.524 2.201 0.967 0.592 0.897 0.724 CB 1.410 59 residues pruned to eliminate duplicates Z: 16 5.867 1.534 0.405 0.397 0.800 0.267 CB 0.979 Z: 38 35.142 2.213 1.007 0.424 0.919 0.568 CB 1.532 38 residues pruned to eliminate duplicates Z: 16 44.529 2.365 1.235 0.920 1.000 0.667 CB 1.532 16 residues pruned to eliminate duplicates Z: 27 22.971 2.129 0.902 0.443 0.846 0.538 CB 1.395 27 residues pruned to eliminate duplicates Z: 13 24.697 2.195 0.893 0.549 1.000 0.667 CB 1.636 13 residues pruned to eliminate duplicates Z: 13 8.194 1.998 0.351 0.302 0.833 0.583 CB 1.312 13 residues pruned to eliminate duplicates Z: 20 8.960 1.616 0.491 0.351 0.737 0.526 C 1.361 20 residues pruned to eliminate duplicates Z: 56 50.713 2.246 1.024 0.577 0.909 0.582 CB 1.536 56 residues pruned to eliminate duplicates Z: 31 28.261 2.226 0.673 0.519 0.900 0.567 CB 1.511 31 residues pruned to eliminate duplicates Z: 16 44.751 2.278 1.232 0.951 1.000 0.667 CB 1.567 16 residues pruned to eliminate duplicates Z: 7 7.998 1.655 0.682 0.574 0.833 0.833 CB 1.310 7 residues pruned to eliminate duplicates Z: 14 20.392 1.912 0.706 0.838 1.000 0.615 CB 1.296 14 residues pruned to eliminate duplicates Z: 11 6.510 1.703 0.782 0.230 0.800 0.400 CB 1.162 11 residues pruned to eliminate duplicates Z: 14 21.384 1.886 0.749 0.850 1.000 0.462 CB 1.333 14 residues pruned to eliminate duplicates Z: 11 22.933 2.134 1.033 0.766 0.900 0.600 CA 1.467 11 residues pruned to eliminate duplicates Z: 7 18.676 2.058 1.325 0.532 1.000 0.833 CB 1.544 7 residues pruned to eliminate duplicates Z: 13 22.928 1.971 1.129 0.824 1.000 0.500 CB 1.192 13 residues pruned to eliminate duplicates Z: 36 26.962 2.237 0.736 0.401 0.886 0.543 CB 1.471 36 residues pruned to eliminate duplicates Z: 15 16.523 1.990 0.791 0.480 0.929 0.786 CB 1.362 15 residues pruned to eliminate duplicates Z: 15 14.517 1.960 0.624 0.504 0.929 0.714 CB 1.307 15 residues pruned to eliminate duplicates Z: 46 37.232 2.174 0.895 0.552 0.911 0.733 CB 1.406 46 residues pruned to eliminate duplicates Z: 27 30.739 2.129 1.022 0.486 0.962 0.462 CB 1.476 27 residues pruned to eliminate duplicates Z: 16 49.173 2.361 1.299 0.954 1.000 0.800 CB 1.608 16 residues pruned to eliminate duplicates Z: 27 44.277 2.303 1.445 0.712 0.923 0.615 CB 1.379 27 residues pruned to eliminate duplicates Z: 54 31.876 2.146 0.877 0.417 0.830 0.472 CB 1.428 54 residues pruned to eliminate duplicates Z: 10 29.155 2.318 0.924 0.862 1.000 0.889 CB 1.600 10 residues pruned to eliminate duplicates Z: 37 26.213 2.188 0.746 0.394 0.861 0.583 CB 1.486 37 residues pruned to eliminate duplicates Z: 56 47.561 2.216 1.054 0.562 0.909 0.691 CB 1.460 56 residues pruned to eliminate duplicates Z: 9 9.687 1.862 0.633 0.700 1.000 1.000 CB 0.939 Z: 37 30.958 2.176 0.868 0.450 0.944 0.667 CB 1.415 37 residues pruned to eliminate duplicates Z: 22 35.464 2.167 1.061 0.708 0.905 0.714 CB 1.585 22 residues pruned to eliminate duplicates Z: 54 48.947 2.271 1.027 0.613 0.906 0.679 CB 1.449 54 residues pruned to eliminate duplicates Z: 56 38.796 2.206 0.884 0.423 0.927 0.527 CB 1.471 56 residues pruned to eliminate duplicates Z: 6 8.684 2.047 0.785 0.288 1.000 1.000 CA 1.348 6 residues pruned to eliminate duplicates Z: 25 34.082 2.165 0.985 0.575 0.958 0.625 CB 1.571 25 residues pruned to eliminate duplicates Z: 11 23.194 2.095 0.938 0.695 0.900 0.800 CA 1.680 11 residues pruned to eliminate duplicates Z: 14 25.775 2.097 1.313 0.635 0.923 0.615 CB 1.407 14 residues pruned to eliminate duplicates Z: 6 10.207 1.725 1.434 0.655 1.000 0.800 CB 0.941 Z: 6 4.896 1.628 0.123 0.604 0.800 0.600 O 1.357 Z: 12 16.983 1.976 0.551 0.832 0.909 0.636 CB 1.379 12 residues pruned to eliminate duplicates Z: 42 34.021 2.172 1.015 0.491 0.902 0.512 CB 1.357 42 residues pruned to eliminate duplicates Z: 10 11.404 1.772 0.858 0.597 0.778 0.667 CA 1.353 10 residues pruned to eliminate duplicates Z: 37 32.271 2.231 0.882 0.416 0.944 0.583 CB 1.481 37 residues pruned to eliminate duplicates Z: 41 35.465 2.211 1.076 0.556 0.825 0.600 CB 1.403 41 residues pruned to eliminate duplicates Z: 75 45.649 2.158 0.885 0.502 0.905 0.676 CB 1.438 75 residues pruned to eliminate duplicates Z: 31 31.181 2.237 0.803 0.479 0.967 0.667 CB 1.491 31 residues pruned to eliminate duplicates Z: 10 10.761 1.933 0.612 0.330 0.889 0.556 C 1.561 10 residues pruned to eliminate duplicates Z: 6 4.167 1.720 0.109 0.482 0.800 0.600 CB 1.243 6 residues pruned to eliminate duplicates Z: 30 27.075 2.126 0.856 0.421 0.931 0.517 CB 1.487 30 residues pruned to eliminate duplicates Z: 40 23.968 2.006 0.784 0.418 0.846 0.590 CB 1.381 40 residues pruned to eliminate duplicates Z: 7 6.586 1.864 0.600 0.542 0.833 0.667 CB 1.038 7 residues pruned to eliminate duplicates Z: 10 8.092 1.799 0.018 0.575 0.889 0.556 O 1.541 Z: 10 22.138 2.229 1.065 0.648 0.889 0.778 CB 1.571 10 residues pruned to eliminate duplicates Z: 22 15.954 2.020 0.627 0.484 0.905 0.571 CB 1.191 22 residues pruned to eliminate duplicates Z: 17 34.067 2.117 1.049 0.880 1.000 0.750 CB 1.423 17 residues pruned to eliminate duplicates Z: 40 49.103 2.273 1.211 0.632 0.923 0.718 CB 1.498 40 residues pruned to eliminate duplicates Z: 11 11.686 1.753 0.624 0.688 0.900 0.500 CA 1.213 11 residues pruned to eliminate duplicates Z: 37 34.392 2.273 0.857 0.444 0.944 0.667 CB 1.524 37 residues pruned to eliminate duplicates Z: 15 21.806 2.117 1.071 0.554 0.929 0.643 CB 1.358 15 residues pruned to eliminate duplicates Z: 21 32.984 2.279 0.865 0.567 1.000 0.700 CB 1.627 23 residues pruned to eliminate duplicates Z: 22 29.644 2.097 0.860 0.625 0.952 0.619 CB 1.547 22 residues pruned to eliminate duplicates Z: 18 17.478 2.288 0.522 0.338 0.941 0.647 CB 1.543 18 residues pruned to eliminate duplicates Z: 15 20.928 2.156 1.057 0.525 0.857 0.714 CB 1.435 15 residues pruned to eliminate duplicates Z: 28 37.589 2.258 1.044 0.587 0.963 0.741 CB 1.498 28 residues pruned to eliminate duplicates Z: 6 4.207 1.822 0.492 0.802 1.000 0.800 CB 0.532 Z: 17 38.519 2.258 0.816 0.925 1.000 0.875 CA 1.648 17 residues pruned to eliminate duplicates 6 1.283 1.430 0.193 0.480 0.800 0.400 CB 0.429 ? 133 residues left after pruning, divided into chains as follows: A: 59 B: 74 CC for partial structure against native data = 46.40 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.482, Connect. = 0.736 for dens.mod. cycle 1 = 0.300, Contrast = 0.559, Connect. = 0.768 for dens.mod. cycle 2 = 0.300, Contrast = 0.673, Connect. = 0.792 for dens.mod. cycle 3 = 0.300, Contrast = 0.690, Connect. = 0.795 for dens.mod. cycle 4 = 0.300, Contrast = 0.706, Connect. = 0.797 for dens.mod. cycle 5 = 0.300, Contrast = 0.713, Connect. = 0.799 for dens.mod. cycle 6 = 0.300, Contrast = 0.720, Connect. = 0.800 for dens.mod. cycle 7 = 0.300, Contrast = 0.723, Connect. = 0.801 for dens.mod. cycle 8 = 0.300, Contrast = 0.726, Connect. = 0.802 for dens.mod. cycle 9 = 0.300, Contrast = 0.728, Connect. = 0.802 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 814 peaks > 0.5 sigma used to seed fragment search Space for about 186 unique residues taking solvent into account 176 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 45.600 2.328 1.191 0.922 0.938 0.562 CA 1.676 B: 9 23.634 2.119 1.105 0.736 1.000 1.000 CA 1.515 C: 17 40.286 2.321 0.786 0.914 1.000 0.875 CB 1.718 17 residues pruned to eliminate duplicates D: 49 50.693 2.309 0.971 0.606 0.917 0.667 CB 1.586 21 residues pruned to eliminate duplicates E: 17 48.900 2.360 1.088 0.952 1.000 0.625 CB 1.709 17 residues pruned to eliminate duplicates F: 17 45.987 2.353 1.057 0.934 1.000 0.938 CB 1.657 17 residues pruned to eliminate duplicates G: 10 34.178 2.273 1.245 0.770 1.000 0.889 CB 1.757 10 residues pruned to eliminate duplicates H: 16 53.926 2.475 1.143 0.944 1.000 0.933 CB 1.818 16 residues pruned to eliminate duplicates I: 17 45.625 2.326 1.088 0.897 1.000 0.812 CB 1.682 17 residues pruned to eliminate duplicates J: 17 40.523 2.339 1.068 0.923 0.938 0.562 CB 1.570 17 residues pruned to eliminate duplicates K: 40 36.706 2.156 0.987 0.547 0.872 0.615 CB 1.503 9 residues pruned to eliminate duplicates L: 17 18.434 2.108 0.909 0.420 0.875 0.625 CB 1.423 19 residues pruned to eliminate duplicates M: 55 52.861 2.322 0.899 0.625 0.944 0.759 CB 1.536 47 residues pruned to eliminate duplicates N: 23 40.178 2.230 1.256 0.745 0.864 0.591 CB 1.583 24 residues pruned to eliminate duplicates O: 76 49.773 2.218 0.821 0.486 0.947 0.587 CB 1.524 38 residues pruned to eliminate duplicates P: 18 42.869 2.331 1.134 0.800 1.000 0.706 CB 1.608 18 residues pruned to eliminate duplicates Q: 38 46.664 2.189 1.100 0.642 0.946 0.757 CB 1.546 37 residues pruned to eliminate duplicates R: 11 19.969 2.237 0.672 0.768 0.800 0.400 CB 1.665 11 residues pruned to eliminate duplicates S: 11 26.712 2.264 0.860 0.827 1.000 0.700 CA 1.511 11 residues pruned to eliminate duplicates T: 28 21.647 2.174 0.666 0.370 0.889 0.630 CB 1.487 27 residues pruned to eliminate duplicates U: 10 16.592 2.278 0.665 0.423 0.889 0.667 CB 1.777 10 residues pruned to eliminate duplicates V: 9 36.804 2.453 1.094 0.917 1.000 0.750 CB 1.788 9 residues pruned to eliminate duplicates W: 11 23.802 2.276 0.629 0.825 1.000 0.700 CA 1.533 11 residues pruned to eliminate duplicates X: 10 30.440 2.399 0.833 0.867 1.000 0.667 CA 1.689 10 residues pruned to eliminate duplicates Y: 54 55.542 2.323 0.982 0.602 0.906 0.660 CB 1.660 55 residues pruned to eliminate duplicates Z: 55 55.433 2.291 0.972 0.612 0.907 0.667 CB 1.655 55 residues pruned to eliminate duplicates Z: 11 26.367 2.304 0.918 0.871 0.900 0.800 CA 1.529 11 residues pruned to eliminate duplicates Z: 10 18.673 2.352 0.263 0.889 0.889 0.556 CA 1.698 10 residues pruned to eliminate duplicates Z: 17 40.616 2.353 0.750 0.943 1.000 1.000 CA 1.708 17 residues pruned to eliminate duplicates Z: 13 21.878 2.070 0.670 0.855 0.917 0.667 CA 1.471 13 residues pruned to eliminate duplicates Z: 53 58.406 2.343 0.955 0.616 0.962 0.635 CB 1.649 54 residues pruned to eliminate duplicates Z: 10 27.116 2.395 0.653 0.842 1.000 0.556 CA 1.702 10 residues pruned to eliminate duplicates Z: 61 48.989 2.254 0.948 0.547 0.900 0.683 CB 1.528 61 residues pruned to eliminate duplicates Z: 11 27.151 2.231 0.920 0.870 0.900 0.800 CA 1.626 11 residues pruned to eliminate duplicates Z: 40 44.647 2.314 0.935 0.607 0.872 0.692 CB 1.655 40 residues pruned to eliminate duplicates Z: 55 55.919 2.319 0.965 0.610 0.944 0.741 CB 1.593 55 residues pruned to eliminate duplicates Z: 18 38.376 2.252 0.776 0.924 1.000 0.882 CB 1.635 18 residues pruned to eliminate duplicates Z: 76 50.810 2.231 0.855 0.500 0.920 0.640 CB 1.540 76 residues pruned to eliminate duplicates Z: 14 22.988 1.958 0.753 0.874 0.923 0.846 CB 1.464 14 residues pruned to eliminate duplicates Z: 7 11.302 1.797 1.062 0.556 0.833 0.500 C 1.415 Z: 14 22.028 1.964 0.710 0.846 1.000 1.000 CB 1.351 14 residues pruned to eliminate duplicates Z: 54 54.814 2.316 0.976 0.611 0.925 0.623 CB 1.602 54 residues pruned to eliminate duplicates Z: 17 50.283 2.320 1.253 0.925 1.000 0.812 CB 1.688 18 residues pruned to eliminate duplicates Z: 12 25.793 2.086 0.731 0.856 1.000 0.636 CA 1.588 12 residues pruned to eliminate duplicates Z: 76 51.500 2.231 0.881 0.493 0.933 0.613 CB 1.529 76 residues pruned to eliminate duplicates Z: 34 33.337 2.098 1.124 0.605 0.818 0.636 CB 1.441 34 residues pruned to eliminate duplicates Z: 53 58.999 2.349 1.137 0.640 0.904 0.712 CB 1.581 51 residues pruned to eliminate duplicates Z: 53 59.019 2.353 1.051 0.590 0.962 0.692 CB 1.618 53 residues pruned to eliminate duplicates Z: 55 62.342 2.320 1.029 0.630 0.981 0.759 CB 1.624 54 residues pruned to eliminate duplicates Z: 13 18.777 2.006 0.470 0.857 1.000 0.667 CA 1.355 13 residues pruned to eliminate duplicates Z: 16 51.732 2.443 1.144 0.941 1.000 0.467 CB 1.770 16 residues pruned to eliminate duplicates Z: 55 44.998 2.222 0.796 0.553 0.926 0.593 CB 1.574 55 residues pruned to eliminate duplicates Z: 9 6.432 1.723 0.483 0.341 0.750 0.500 C 1.411 9 residues pruned to eliminate duplicates Z: 15 17.760 2.267 0.625 0.358 0.929 0.643 CB 1.618 15 residues pruned to eliminate duplicates Z: 11 27.299 2.196 0.773 0.846 1.000 0.700 CB 1.647 12 residues pruned to eliminate duplicates Z: 13 8.764 1.798 0.723 0.358 0.750 0.417 CA 1.270 15 residues pruned to eliminate duplicates Z: 57 51.247 2.269 0.983 0.568 0.893 0.714 CB 1.596 57 residues pruned to eliminate duplicates Z: 14 17.952 1.913 0.485 0.835 0.923 0.769 CA 1.422 14 residues pruned to eliminate duplicates Z: 57 47.734 2.215 0.981 0.532 0.929 0.679 CB 1.517 56 residues pruned to eliminate duplicates Z: 16 41.477 2.433 0.981 0.902 0.933 0.533 CB 1.698 16 residues pruned to eliminate duplicates Z: 37 37.019 2.293 0.801 0.450 0.972 0.639 CB 1.618 37 residues pruned to eliminate duplicates Z: 37 35.361 2.259 0.831 0.461 0.944 0.667 CB 1.570 37 residues pruned to eliminate duplicates Z: 9 23.031 2.056 1.180 0.773 1.000 1.000 CA 1.427 9 residues pruned to eliminate duplicates Z: 17 17.326 2.099 0.762 0.460 0.938 0.500 CB 1.301 17 residues pruned to eliminate duplicates Z: 13 21.596 1.968 0.597 0.851 1.000 0.667 CB 1.469 13 residues pruned to eliminate duplicates Z: 59 50.116 2.330 0.928 0.549 0.879 0.655 CB 1.588 59 residues pruned to eliminate duplicates Z: 36 36.391 2.322 0.875 0.433 0.943 0.629 CB 1.607 37 residues pruned to eliminate duplicates Z: 13 25.440 2.080 0.787 0.812 1.000 0.667 CB 1.506 13 residues pruned to eliminate duplicates Z: 21 19.338 2.190 0.852 0.329 0.900 0.600 CB 1.429 21 residues pruned to eliminate duplicates Z: 9 16.280 2.030 0.636 0.621 1.000 0.625 CA 1.546 9 residues pruned to eliminate duplicates Z: 11 9.868 2.042 0.529 0.330 0.900 0.400 CB 1.338 11 residues pruned to eliminate duplicates Z: 14 27.201 2.265 0.907 0.593 1.000 0.846 CB 1.598 14 residues pruned to eliminate duplicates Z: 19 31.435 2.099 0.930 0.880 0.944 0.889 CB 1.403 19 residues pruned to eliminate duplicates Z: 14 20.036 2.079 0.723 0.528 1.000 0.692 CB 1.510 14 residues pruned to eliminate duplicates Z: 54 40.742 2.217 0.883 0.440 0.962 0.623 CB 1.482 54 residues pruned to eliminate duplicates Z: 56 59.514 2.282 1.067 0.606 0.964 0.727 CB 1.597 56 residues pruned to eliminate duplicates Z: 39 30.118 2.214 0.713 0.402 0.921 0.579 CB 1.551 39 residues pruned to eliminate duplicates Z: 9 36.415 2.501 1.161 0.822 1.000 0.625 CB 1.802 9 residues pruned to eliminate duplicates Z: 41 43.447 2.231 0.871 0.587 0.925 0.650 CB 1.636 41 residues pruned to eliminate duplicates Z: 7 13.300 1.788 1.096 0.778 1.000 0.833 C 1.134 Z: 20 15.019 2.045 0.777 0.366 0.789 0.526 CB 1.387 20 residues pruned to eliminate duplicates Z: 10 8.004 1.859 0.813 0.325 0.778 0.556 CB 1.234 10 residues pruned to eliminate duplicates Z: 6 4.283 1.926 -0.240 0.482 0.800 0.400 O 1.666 Z: 18 24.067 1.975 1.088 0.527 0.941 0.529 CB 1.464 18 residues pruned to eliminate duplicates Z: 54 51.932 2.341 0.897 0.572 0.943 0.679 CB 1.588 55 residues pruned to eliminate duplicates Z: 14 22.310 1.966 0.864 0.815 0.923 0.615 CB 1.391 14 residues pruned to eliminate duplicates Z: 10 5.851 1.727 0.378 0.321 0.778 0.556 CB 1.284 10 residues pruned to eliminate duplicates Z: 36 33.705 2.280 0.722 0.451 0.971 0.486 CB 1.571 36 residues pruned to eliminate duplicates Z: 14 4.319 1.679 0.305 0.225 0.615 0.231 CB 1.225 14 residues pruned to eliminate duplicates Z: 7 7.808 1.810 0.656 0.754 0.667 0.500 CA 1.272 Z: 6 3.872 1.537 0.470 0.355 0.800 0.400 N 1.121 6 residues pruned to eliminate duplicates Z: 10 4.090 1.627 0.663 0.166 0.778 0.556 CA 0.973 10 residues pruned to eliminate duplicates Z: 40 47.649 2.374 1.029 0.607 0.872 0.744 CB 1.642 40 residues pruned to eliminate duplicates Z: 16 16.905 1.967 0.897 0.512 0.867 0.667 CB 1.334 16 residues pruned to eliminate duplicates Z: 52 47.141 2.292 0.762 0.588 0.941 0.745 CB 1.596 52 residues pruned to eliminate duplicates Z: 37 54.643 2.381 1.149 0.683 0.917 0.722 CB 1.642 37 residues pruned to eliminate duplicates Z: 73 52.492 2.250 0.882 0.526 0.903 0.653 CB 1.577 80 residues pruned to eliminate duplicates Z: 29 31.768 2.282 0.856 0.471 0.964 0.607 CB 1.514 29 residues pruned to eliminate duplicates Z: 34 25.762 2.194 0.676 0.490 0.818 0.606 CB 1.505 34 residues pruned to eliminate duplicates Z: 10 26.264 2.329 0.970 0.810 0.889 0.444 CA 1.640 10 residues pruned to eliminate duplicates Z: 10 32.173 2.268 1.121 0.723 1.000 0.778 C 1.822 10 residues pruned to eliminate duplicates Z: 28 47.992 2.339 1.237 0.726 0.963 0.815 CB 1.495 28 residues pruned to eliminate duplicates Z: 37 26.223 2.243 0.578 0.424 0.833 0.556 CB 1.603 37 residues pruned to eliminate duplicates Z: 6 5.056 1.594 0.709 0.284 1.000 0.800 CB 1.058 5 residues pruned to eliminate duplicates Z: 26 24.921 2.130 0.570 0.536 0.960 0.600 CB 1.498 26 residues pruned to eliminate duplicates Z: 23 28.404 2.131 0.872 0.555 0.955 0.636 CB 1.508 23 residues pruned to eliminate duplicates Z: 21 38.495 2.296 0.852 0.744 0.950 0.950 CB 1.712 21 residues pruned to eliminate duplicates Z: 31 31.858 2.223 0.756 0.464 1.000 0.600 CB 1.545 31 residues pruned to eliminate duplicates Z: 30 35.563 2.264 0.905 0.481 0.966 0.517 CB 1.617 30 residues pruned to eliminate duplicates Z: 50 53.831 2.287 0.980 0.636 0.939 0.714 CB 1.592 50 residues pruned to eliminate duplicates Z: 16 17.570 1.950 1.079 0.477 0.867 0.600 CB 1.322 16 residues pruned to eliminate duplicates Z: 27 28.706 2.255 0.920 0.507 0.885 0.731 CB 1.460 27 residues pruned to eliminate duplicates Z: 28 35.149 2.315 1.026 0.559 0.852 0.741 CB 1.599 28 residues pruned to eliminate duplicates Z: 37 37.488 2.315 0.818 0.427 0.972 0.611 CB 1.648 37 residues pruned to eliminate duplicates Z: 36 47.643 2.300 1.166 0.646 0.914 0.743 CB 1.543 36 residues pruned to eliminate duplicates Z: 38 39.828 2.184 0.863 0.620 0.919 0.649 CB 1.563 38 residues pruned to eliminate duplicates Z: 17 38.122 2.292 0.800 0.899 1.000 0.812 CA 1.651 17 residues pruned to eliminate duplicates Z: 11 3.868 1.691 0.104 0.244 0.800 0.500 CB 1.101 Z: 13 25.711 2.179 1.181 0.558 1.000 0.583 CB 1.476 19 residues pruned to eliminate duplicates Z: 21 40.820 2.301 0.953 0.744 0.950 0.750 CB 1.719 21 residues pruned to eliminate duplicates Z: 18 19.107 2.329 0.600 0.355 0.882 0.588 CB 1.648 18 residues pruned to eliminate duplicates Z: 6 4.487 1.725 0.460 0.460 0.800 0.400 CA 1.037 6 residues pruned to eliminate duplicates 6 1.731 1.743 0.053 0.337 1.000 0.400 CB 0.504 ? Z: 36 32.816 2.324 0.788 0.419 0.943 0.629 CB 1.541 36 residues pruned to eliminate duplicates Z: 18 15.974 1.891 0.503 0.573 0.882 0.471 N 1.440 6 residues pruned to eliminate duplicates Z: 24 34.084 2.139 1.060 0.680 0.870 0.696 CA 1.572 24 residues pruned to eliminate duplicates Z: 8 13.500 1.924 0.925 0.764 0.857 0.857 CB 1.272 Z: 39 48.239 2.312 0.979 0.637 0.921 0.789 CB 1.633 39 residues pruned to eliminate duplicates Z: 8 10.364 1.883 0.468 0.644 1.000 0.857 CB 1.239 8 residues pruned to eliminate duplicates Z: 9 7.991 1.570 0.758 0.584 0.875 0.750 CA 1.080 9 residues pruned to eliminate duplicates Z: 13 14.187 1.935 0.582 0.799 0.917 0.583 CB 1.124 13 residues pruned to eliminate duplicates Z: 7 8.072 1.665 1.058 0.723 1.000 0.833 CB 0.787 7 residues pruned to eliminate duplicates Z: 49 51.936 2.318 0.983 0.625 0.917 0.667 CB 1.581 49 residues pruned to eliminate duplicates Z: 6 3.066 1.245 0.998 0.458 0.800 0.600 CA 0.719 Z: 16 37.753 2.382 0.749 0.891 1.000 0.600 CB 1.682 16 residues pruned to eliminate duplicates Z: 12 18.572 2.046 0.375 0.863 1.000 0.636 CA 1.461 12 residues pruned to eliminate duplicates Z: 8 11.558 1.976 0.723 0.830 1.000 0.857 CB 0.965 8 residues pruned to eliminate duplicates Z: 7 5.883 1.542 0.605 0.469 0.833 0.500 C 1.202 Z: 6 4.881 1.876 0.356 0.259 0.800 0.800 CA 1.414 6 residues pruned to eliminate duplicates Z: 10 6.303 1.739 0.563 0.328 0.889 0.333 CB 1.050 10 residues pruned to eliminate duplicates Z: 7 3.289 1.535 0.665 0.404 0.667 0.500 CA 0.872 Using tripeptides from previous cycle as seeds Z: 6 2.407 1.083 0.555 0.375 1.000 0.000 CB 0.730 Z: 6 2.741 1.199 0.702 0.416 1.000 0.400 C 0.655 9 residues pruned to eliminate duplicates Z: 7 8.858 1.567 1.184 0.461 0.833 0.667 N 1.320 10 residues pruned to eliminate duplicates Z: 7 8.476 1.859 0.693 0.309 1.000 0.500 C 1.359 7 residues pruned to eliminate duplicates Z: 54 59.330 2.353 1.027 0.600 0.943 0.604 CB 1.646 54 residues pruned to eliminate duplicates Z: 34 36.267 2.283 0.898 0.489 0.909 0.515 CB 1.621 34 residues pruned to eliminate duplicates Z: 55 56.119 2.339 0.994 0.581 0.926 0.685 CB 1.635 55 residues pruned to eliminate duplicates Z: 55 57.128 2.282 1.010 0.595 0.963 0.648 CB 1.607 55 residues pruned to eliminate duplicates Z: 6 2.066 1.936 1.223 0.301 0.600 0.200 CB 0.447 6 residues pruned to eliminate duplicates Z: 53 57.996 2.388 0.970 0.592 0.942 0.635 CB 1.662 53 residues pruned to eliminate duplicates Z: 55 53.398 2.318 0.974 0.594 0.926 0.722 CB 1.568 55 residues pruned to eliminate duplicates Z: 20 26.027 2.185 0.898 0.521 0.947 0.684 CB 1.490 20 residues pruned to eliminate duplicates Z: 55 52.452 2.279 0.906 0.580 0.926 0.667 CB 1.643 55 residues pruned to eliminate duplicates Z: 31 35.072 2.221 0.955 0.497 0.933 0.500 CB 1.585 31 residues pruned to eliminate duplicates Z: 54 52.745 2.327 0.870 0.617 0.943 0.717 CB 1.579 54 residues pruned to eliminate duplicates Z: 54 56.474 2.326 0.975 0.602 0.962 0.660 CB 1.594 54 residues pruned to eliminate duplicates Z: 54 58.526 2.357 0.949 0.608 0.943 0.604 CB 1.674 54 residues pruned to eliminate duplicates Z: 30 44.863 2.324 1.066 0.545 0.966 0.552 CB 1.720 30 residues pruned to eliminate duplicates Z: 54 56.734 2.353 0.909 0.598 0.962 0.679 CB 1.641 54 residues pruned to eliminate duplicates Z: 15 20.839 2.260 0.876 0.433 0.786 0.357 CB 1.792 15 residues pruned to eliminate duplicates Z: 57 45.343 2.233 0.959 0.520 0.875 0.607 CB 1.552 57 residues pruned to eliminate duplicates Z: 54 57.378 2.339 0.939 0.606 0.943 0.755 CB 1.666 54 residues pruned to eliminate duplicates Z: 41 45.585 2.296 1.020 0.593 0.925 0.675 CB 1.537 41 residues pruned to eliminate duplicates Z: 56 48.533 2.264 0.877 0.570 0.927 0.655 CB 1.552 56 residues pruned to eliminate duplicates Z: 12 15.108 2.220 0.791 0.493 0.727 0.545 CB 1.586 12 residues pruned to eliminate duplicates Z: 40 46.691 2.322 0.903 0.554 0.974 0.538 CB 1.647 40 residues pruned to eliminate duplicates Z: 39 49.402 2.375 1.037 0.621 0.895 0.816 CB 1.653 39 residues pruned to eliminate duplicates Z: 40 49.350 2.316 1.040 0.624 0.949 0.692 CB 1.568 40 residues pruned to eliminate duplicates Z: 40 43.823 2.331 0.816 0.614 0.897 0.795 CB 1.658 40 residues pruned to eliminate duplicates Z: 53 60.068 2.378 1.011 0.632 0.942 0.750 CB 1.632 53 residues pruned to eliminate duplicates Z: 56 51.880 2.289 0.965 0.605 0.909 0.691 CB 1.549 56 residues pruned to eliminate duplicates Z: 54 56.821 2.306 1.001 0.633 0.925 0.717 CB 1.616 54 residues pruned to eliminate duplicates Z: 40 54.986 2.367 1.068 0.644 0.949 0.744 CB 1.657 40 residues pruned to eliminate duplicates Z: 35 33.611 2.223 0.742 0.590 0.941 0.735 CB 1.452 35 residues pruned to eliminate duplicates Z: 29 46.222 2.397 0.954 0.685 0.964 0.893 CB 1.632 29 residues pruned to eliminate duplicates Z: 29 47.977 2.381 1.163 0.678 0.929 0.821 CB 1.610 29 residues pruned to eliminate duplicates Z: 16 43.857 2.467 1.057 0.885 0.933 0.733 CB 1.727 16 residues pruned to eliminate duplicates Z: 62 51.935 2.204 1.047 0.580 0.902 0.656 CB 1.513 62 residues pruned to eliminate duplicates Z: 54 53.416 2.322 0.976 0.614 0.906 0.717 CB 1.586 54 residues pruned to eliminate duplicates Z: 54 59.065 2.353 1.132 0.617 0.906 0.698 CB 1.600 54 residues pruned to eliminate duplicates Z: 53 60.247 2.379 1.070 0.625 0.923 0.750 CB 1.634 53 residues pruned to eliminate duplicates Z: 54 59.210 2.366 1.061 0.612 0.906 0.679 CB 1.656 54 residues pruned to eliminate duplicates Z: 17 44.824 2.353 0.924 0.918 1.000 0.938 CA 1.746 17 residues pruned to eliminate duplicates Z: 30 41.319 2.288 1.111 0.655 0.897 0.793 CB 1.534 30 residues pruned to eliminate duplicates Z: 53 60.294 2.374 1.105 0.626 0.923 0.673 CB 1.610 53 residues pruned to eliminate duplicates Z: 54 53.655 2.305 1.066 0.565 0.887 0.604 CB 1.638 54 residues pruned to eliminate duplicates Z: 29 48.070 2.331 1.240 0.679 0.929 0.750 CB 1.588 29 residues pruned to eliminate duplicates Z: 58 56.312 2.283 1.078 0.616 0.912 0.632 CB 1.544 58 residues pruned to eliminate duplicates Z: 53 63.818 2.376 1.162 0.636 0.942 0.712 CB 1.609 53 residues pruned to eliminate duplicates Z: 17 51.690 2.355 1.183 0.929 1.000 0.562 CB 1.758 17 residues pruned to eliminate duplicates Z: 31 44.031 2.338 1.160 0.665 0.867 0.633 CB 1.577 31 residues pruned to eliminate duplicates Z: 58 54.760 2.290 1.069 0.609 0.895 0.614 CB 1.542 58 residues pruned to eliminate duplicates Z: 54 65.271 2.369 1.144 0.640 0.943 0.660 CB 1.642 54 residues pruned to eliminate duplicates Z: 6 6.744 2.103 1.067 0.404 0.600 0.400 CA 1.279 6 residues pruned to eliminate duplicates Z: 37 33.907 2.270 0.715 0.402 1.000 0.583 CB 1.609 37 residues pruned to eliminate duplicates Z: 36 32.724 2.271 0.784 0.405 0.971 0.629 CB 1.553 36 residues pruned to eliminate duplicates Z: 32 30.065 2.293 0.768 0.385 0.935 0.581 CB 1.609 32 residues pruned to eliminate duplicates Z: 36 37.430 2.335 0.803 0.408 1.000 0.571 CB 1.655 36 residues pruned to eliminate duplicates Z: 37 35.951 2.320 0.800 0.407 0.972 0.500 CB 1.629 37 residues pruned to eliminate duplicates Z: 50 41.076 2.209 0.872 0.483 0.939 0.592 CB 1.538 50 residues pruned to eliminate duplicates Z: 39 28.707 2.246 0.710 0.388 0.921 0.526 CB 1.483 39 residues pruned to eliminate duplicates Z: 28 29.153 2.318 0.751 0.404 0.963 0.519 CB 1.588 28 residues pruned to eliminate duplicates Z: 30 32.299 2.339 0.854 0.418 0.931 0.517 CB 1.617 30 residues pruned to eliminate duplicates Z: 38 33.972 2.270 0.802 0.385 0.973 0.432 CB 1.585 38 residues pruned to eliminate duplicates Z: 37 31.566 2.261 0.815 0.402 0.889 0.583 CB 1.599 37 residues pruned to eliminate duplicates Z: 38 32.533 2.295 0.674 0.390 0.946 0.459 CB 1.652 38 residues pruned to eliminate duplicates Z: 31 30.405 2.293 0.813 0.427 0.867 0.600 CA 1.662 31 residues pruned to eliminate duplicates Z: 30 27.793 2.185 0.694 0.463 0.966 0.483 CB 1.500 30 residues pruned to eliminate duplicates Z: 37 34.020 2.332 0.743 0.400 0.944 0.556 CB 1.641 37 residues pruned to eliminate duplicates Z: 54 42.136 2.248 0.963 0.436 0.906 0.528 CB 1.547 54 residues pruned to eliminate duplicates Z: 38 33.253 2.303 0.785 0.413 0.919 0.595 CB 1.586 38 residues pruned to eliminate duplicates Z: 28 31.820 2.328 0.803 0.467 0.963 0.556 CB 1.567 28 residues pruned to eliminate duplicates Z: 36 32.508 2.321 0.749 0.423 0.914 0.629 CB 1.603 36 residues pruned to eliminate duplicates Z: 34 30.128 2.261 0.754 0.457 0.909 0.576 CB 1.521 34 residues pruned to eliminate duplicates Z: 30 35.870 2.343 0.979 0.431 0.966 0.552 CB 1.598 30 residues pruned to eliminate duplicates Z: 58 45.093 2.240 0.919 0.474 0.912 0.526 CB 1.563 58 residues pruned to eliminate duplicates Z: 37 37.042 2.342 0.772 0.407 0.972 0.611 CB 1.686 37 residues pruned to eliminate duplicates Z: 6 4.378 1.453 0.846 0.395 0.800 0.600 CA 1.019 6 residues pruned to eliminate duplicates Z: 38 33.227 2.266 0.685 0.403 1.000 0.432 CB 1.584 38 residues pruned to eliminate duplicates Z: 37 35.914 2.312 0.791 0.428 0.944 0.611 CB 1.650 37 residues pruned to eliminate duplicates Z: 6 2.900 1.308 0.300 0.345 1.000 0.400 CA 0.902 6 residues pruned to eliminate duplicates Z: 37 37.659 2.346 0.824 0.408 0.972 0.583 CB 1.661 37 residues pruned to eliminate duplicates Z: 75 50.773 2.251 0.852 0.483 0.919 0.581 CB 1.568 75 residues pruned to eliminate duplicates Z: 54 42.986 2.259 0.921 0.437 0.943 0.604 CB 1.540 54 residues pruned to eliminate duplicates Z: 54 40.893 2.256 0.885 0.430 0.925 0.623 CB 1.535 54 residues pruned to eliminate duplicates Z: 55 39.569 2.224 0.928 0.418 0.889 0.574 CB 1.538 55 residues pruned to eliminate duplicates Z: 6 4.830 1.334 0.579 0.418 1.000 0.800 O 1.118 Z: 6 3.901 1.581 0.786 0.347 1.000 0.600 CB 0.730 6 residues pruned to eliminate duplicates Z: 17 16.910 2.060 1.071 0.370 0.812 0.500 CB 1.401 23 residues pruned to eliminate duplicates Z: 16 17.626 2.100 0.820 0.462 0.867 0.400 CB 1.428 16 residues pruned to eliminate duplicates Z: 16 22.523 2.131 1.240 0.464 0.867 0.600 CB 1.458 16 residues pruned to eliminate duplicates Z: 16 21.146 2.158 0.978 0.435 0.933 0.733 CB 1.465 16 residues pruned to eliminate duplicates Z: 37 38.321 2.225 0.883 0.551 0.944 0.750 CB 1.535 37 residues pruned to eliminate duplicates Z: 38 39.759 2.209 0.918 0.571 0.919 0.703 CB 1.567 38 residues pruned to eliminate duplicates Z: 27 24.437 2.195 0.886 0.460 0.846 0.615 CB 1.425 27 residues pruned to eliminate duplicates Z: 76 47.185 2.243 0.830 0.472 0.893 0.587 CB 1.528 76 residues pruned to eliminate duplicates Z: 37 29.523 2.162 0.709 0.504 0.889 0.639 CB 1.492 37 residues pruned to eliminate duplicates Z: 22 34.237 2.221 0.843 0.709 0.952 0.714 CB 1.585 22 residues pruned to eliminate duplicates Z: 23 30.478 2.208 0.732 0.661 0.909 0.682 CB 1.611 23 residues pruned to eliminate duplicates Z: 21 40.093 2.319 0.873 0.723 1.000 0.700 CB 1.687 21 residues pruned to eliminate duplicates Z: 22 38.823 2.260 1.014 0.722 0.905 0.762 CB 1.684 22 residues pruned to eliminate duplicates Z: 24 35.995 2.143 1.118 0.706 0.870 0.565 CB 1.577 24 residues pruned to eliminate duplicates Z: 22 37.333 2.217 0.882 0.718 1.000 0.810 CB 1.603 22 residues pruned to eliminate duplicates Z: 24 32.240 2.156 0.891 0.687 0.913 0.565 CB 1.521 24 residues pruned to eliminate duplicates Z: 38 36.021 2.209 0.904 0.538 0.865 0.541 CB 1.568 38 residues pruned to eliminate duplicates Z: 76 51.979 2.242 0.944 0.500 0.920 0.640 CB 1.497 76 residues pruned to eliminate duplicates Z: 23 32.916 2.200 0.978 0.685 0.864 0.636 CB 1.575 23 residues pruned to eliminate duplicates Z: 23 33.931 2.168 1.024 0.714 0.909 0.818 CB 1.493 23 residues pruned to eliminate duplicates Z: 22 36.411 2.237 1.000 0.677 0.905 0.714 CB 1.668 22 residues pruned to eliminate duplicates Z: 24 32.575 2.166 0.953 0.690 0.870 0.565 CB 1.552 24 residues pruned to eliminate duplicates Z: 13 24.274 2.202 0.940 0.752 0.833 0.583 CB 1.572 13 residues pruned to eliminate duplicates Z: 18 31.378 2.153 0.885 0.746 1.000 0.647 CB 1.505 18 residues pruned to eliminate duplicates Z: 23 34.645 2.196 1.102 0.657 0.864 0.591 CB 1.601 23 residues pruned to eliminate duplicates Z: 24 32.128 2.129 1.000 0.662 0.913 0.652 CB 1.483 24 residues pruned to eliminate duplicates Z: 24 27.928 2.121 0.832 0.612 0.913 0.391 CB 1.476 24 residues pruned to eliminate duplicates Z: 23 35.518 2.154 1.094 0.733 0.909 0.545 CB 1.498 22 residues pruned to eliminate duplicates Z: 13 27.976 2.059 0.966 0.821 1.000 0.667 CA 1.510 14 residues pruned to eliminate duplicates 134 residues left after pruning, divided into chains as follows: A: 59 B: 75 CC for partial structure against native data = 46.53 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.482, Connect. = 0.736 for dens.mod. cycle 1 = 0.300, Contrast = 0.558, Connect. = 0.768 for dens.mod. cycle 2 = 0.300, Contrast = 0.670, Connect. = 0.792 for dens.mod. cycle 3 = 0.300, Contrast = 0.686, Connect. = 0.795 for dens.mod. cycle 4 = 0.300, Contrast = 0.702, Connect. = 0.796 for dens.mod. cycle 5 = 0.300, Contrast = 0.709, Connect. = 0.798 for dens.mod. cycle 6 = 0.300, Contrast = 0.715, Connect. = 0.800 for dens.mod. cycle 7 = 0.300, Contrast = 0.719, Connect. = 0.800 for dens.mod. cycle 8 = 0.300, Contrast = 0.722, Connect. = 0.801 for dens.mod. cycle 9 = 0.300, Contrast = 0.724, Connect. = 0.801 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 858 peaks > 0.5 sigma used to seed fragment search Space for about 186 unique residues taking solvent into account 179 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 39 51.558 2.363 0.967 0.611 0.947 0.658 CB 1.711 B: 17 39.791 2.341 0.706 0.930 1.000 0.875 CB 1.742 17 residues pruned to eliminate duplicates C: 18 49.612 2.255 1.194 0.946 1.000 0.706 CB 1.682 19 residues pruned to eliminate duplicates D: 22 32.041 2.089 1.029 0.669 0.905 0.571 CB 1.559 E: 17 46.791 2.352 1.044 0.949 1.000 0.750 CB 1.680 17 residues pruned to eliminate duplicates F: 16 44.471 2.409 0.915 0.892 1.000 0.733 CB 1.789 16 residues pruned to eliminate duplicates G: 16 48.434 2.408 1.118 0.907 1.000 0.600 CB 1.743 16 residues pruned to eliminate duplicates H: 17 50.864 2.367 1.154 0.918 1.000 0.875 CB 1.759 18 residues pruned to eliminate duplicates I: 21 44.557 2.276 1.054 0.797 0.950 0.800 CA 1.730 22 residues pruned to eliminate duplicates J: 17 48.320 2.382 0.986 0.947 1.000 0.812 CB 1.765 17 residues pruned to eliminate duplicates K: 54 66.000 2.353 1.222 0.636 0.943 0.736 CB 1.619 37 residues pruned to eliminate duplicates L: 16 43.105 2.401 0.935 0.938 1.000 0.933 CB 1.666 16 residues pruned to eliminate duplicates M: 17 21.449 2.081 1.032 0.466 0.938 0.500 CB 1.400 N: 18 36.256 2.220 0.891 0.917 0.941 0.941 CB 1.570 18 residues pruned to eliminate duplicates O: 15 21.385 2.118 1.308 0.462 0.786 0.571 CB 1.547 15 residues pruned to eliminate duplicates P: 11 30.176 2.340 0.891 0.819 1.000 0.600 CA 1.635 Q: 13 14.612 2.007 0.795 0.481 0.917 0.667 CB 1.302 13 residues pruned to eliminate duplicates R: 23 33.569 2.106 0.931 0.677 1.000 0.591 CB 1.496 22 residues pruned to eliminate duplicates S: 31 31.000 2.352 0.701 0.413 0.933 0.667 CB 1.659 11 residues pruned to eliminate duplicates T: 16 42.794 2.381 1.022 0.948 1.000 0.867 CB 1.585 16 residues pruned to eliminate duplicates U: 19 17.363 2.065 0.786 0.410 0.833 0.556 CB 1.463 19 residues pruned to eliminate duplicates V: 59 57.861 2.344 1.043 0.546 0.931 0.690 CB 1.630 59 residues pruned to eliminate duplicates W: 12 25.515 2.143 0.865 0.883 1.000 0.545 CA 1.391 12 residues pruned to eliminate duplicates X: 10 31.516 2.276 1.284 0.742 0.889 0.778 CB 1.830 10 residues pruned to eliminate duplicates Y: 17 49.299 2.381 1.026 0.942 1.000 0.875 CA 1.771 17 residues pruned to eliminate duplicates Z: 10 27.272 2.359 0.896 0.847 0.889 0.556 CA 1.697 10 residues pruned to eliminate duplicates Z: 15 25.777 2.255 1.070 0.508 0.929 0.714 CB 1.576 15 residues pruned to eliminate duplicates Z: 11 20.551 2.191 0.570 0.804 0.900 0.800 CB 1.610 11 residues pruned to eliminate duplicates Z: 64 46.430 2.278 0.810 0.528 0.873 0.603 CB 1.580 64 residues pruned to eliminate duplicates Z: 15 20.731 1.875 0.617 0.824 1.000 0.786 CA 1.381 15 residues pruned to eliminate duplicates Z: 11 25.798 2.288 0.680 0.878 0.900 0.600 CA 1.711 11 residues pruned to eliminate duplicates Z: 40 46.583 2.317 0.865 0.610 0.949 0.718 CB 1.639 40 residues pruned to eliminate duplicates Z: 13 27.095 2.047 0.836 0.871 1.000 0.917 CA 1.518 14 residues pruned to eliminate duplicates Z: 59 48.109 2.287 0.838 0.568 0.879 0.603 CB 1.601 59 residues pruned to eliminate duplicates Z: 16 25.741 2.320 0.726 0.481 0.933 0.600 CB 1.813 16 residues pruned to eliminate duplicates Z: 8 16.099 1.810 0.932 0.878 0.857 0.857 CB 1.474 8 residues pruned to eliminate duplicates Z: 9 31.078 2.479 0.894 0.838 1.000 0.625 CB 1.750 9 residues pruned to eliminate duplicates Z: 14 22.024 1.962 0.741 0.850 0.923 0.769 CA 1.435 14 residues pruned to eliminate duplicates Z: 14 20.228 1.951 0.601 0.855 0.923 0.769 CB 1.436 14 residues pruned to eliminate duplicates Z: 13 23.025 2.033 0.645 0.843 1.000 0.750 CA 1.480 13 residues pruned to eliminate duplicates Z: 18 38.942 2.257 0.824 0.926 0.941 0.824 CA 1.710 18 residues pruned to eliminate duplicates Z: 18 48.455 2.239 1.290 0.923 1.000 0.765 CB 1.611 18 residues pruned to eliminate duplicates Z: 56 49.594 2.287 0.879 0.569 0.927 0.655 CB 1.570 56 residues pruned to eliminate duplicates Z: 26 27.654 2.185 1.005 0.547 0.840 0.600 CB 1.435 26 residues pruned to eliminate duplicates Z: 53 59.153 2.347 1.039 0.601 0.942 0.654 CB 1.652 53 residues pruned to eliminate duplicates Z: 40 47.049 2.327 0.927 0.608 0.897 0.769 CB 1.690 40 residues pruned to eliminate duplicates Z: 60 50.452 2.200 0.950 0.557 0.949 0.644 CB 1.527 60 residues pruned to eliminate duplicates Z: 11 24.113 2.009 0.818 0.901 1.000 0.900 CA 1.491 10 residues pruned to eliminate duplicates Z: 13 24.898 2.070 0.797 0.877 0.917 0.750 CA 1.530 14 residues pruned to eliminate duplicates Z: 7 4.251 1.654 0.531 0.370 0.667 0.667 CA 1.182 Z: 6 7.590 1.935 0.531 0.545 0.800 0.600 CB 1.370 5 residues pruned to eliminate duplicates Z: 37 43.013 2.219 1.020 0.584 0.917 0.583 CB 1.609 38 residues pruned to eliminate duplicates Z: 57 50.539 2.216 1.013 0.599 0.911 0.714 CB 1.512 57 residues pruned to eliminate duplicates Z: 14 13.943 2.257 0.371 0.348 0.923 0.231 CB 1.597 14 residues pruned to eliminate duplicates Z: 75 50.912 2.242 0.852 0.510 0.905 0.635 CB 1.559 68 residues pruned to eliminate duplicates Z: 57 61.472 2.299 1.175 0.627 0.929 0.786 CB 1.569 57 residues pruned to eliminate duplicates Z: 38 38.855 2.166 0.948 0.592 0.919 0.541 CB 1.508 38 residues pruned to eliminate duplicates Z: 36 38.872 2.341 0.801 0.474 0.943 0.629 CB 1.697 36 residues pruned to eliminate duplicates Z: 11 26.746 2.263 0.864 0.825 1.000 0.500 CA 1.513 11 residues pruned to eliminate duplicates Z: 64 43.690 2.269 0.825 0.435 0.905 0.540 CB 1.572 64 residues pruned to eliminate duplicates Z: 14 12.232 2.055 0.894 0.408 0.769 0.538 CB 1.248 14 residues pruned to eliminate duplicates Z: 63 50.345 2.183 1.016 0.576 0.903 0.629 CB 1.496 63 residues pruned to eliminate duplicates Z: 48 28.355 2.126 0.801 0.412 0.787 0.574 CB 1.506 56 residues pruned to eliminate duplicates Z: 16 48.810 2.443 1.049 0.947 1.000 0.867 CB 1.740 16 residues pruned to eliminate duplicates Z: 14 23.584 1.917 0.899 0.878 1.000 0.692 CB 1.304 14 residues pruned to eliminate duplicates Z: 10 27.222 2.347 1.002 0.835 0.889 0.556 CA 1.628 10 residues pruned to eliminate duplicates Z: 16 25.855 2.218 0.787 0.594 1.000 0.533 CB 1.540 16 residues pruned to eliminate duplicates Z: 53 54.185 2.355 0.964 0.587 0.904 0.635 CB 1.653 53 residues pruned to eliminate duplicates Z: 74 50.956 2.253 0.828 0.526 0.918 0.616 CB 1.538 74 residues pruned to eliminate duplicates Z: 42 32.246 2.267 0.826 0.442 0.878 0.585 CB 1.471 42 residues pruned to eliminate duplicates Z: 13 13.515 1.754 0.263 0.882 1.000 0.917 CB 1.274 13 residues pruned to eliminate duplicates Z: 10 15.917 2.104 0.814 0.638 0.778 0.667 CA 1.571 10 residues pruned to eliminate duplicates Z: 16 18.357 2.112 0.614 0.539 0.933 0.600 CB 1.434 16 residues pruned to eliminate duplicates Z: 32 30.020 2.299 0.696 0.393 0.935 0.484 CB 1.656 32 residues pruned to eliminate duplicates Z: 6 4.926 1.545 0.448 0.446 1.000 0.400 CB 1.040 5 residues pruned to eliminate duplicates Z: 19 23.641 2.141 0.939 0.440 0.944 0.667 CB 1.512 19 residues pruned to eliminate duplicates Z: 29 44.594 2.256 1.206 0.690 0.929 0.750 CB 1.532 29 residues pruned to eliminate duplicates Z: 20 8.959 1.856 0.461 0.216 0.789 0.526 CB 1.340 20 residues pruned to eliminate duplicates Z: 8 8.793 1.848 0.741 0.212 1.000 0.571 CA 1.451 9 residues pruned to eliminate duplicates Z: 18 39.656 2.182 1.130 0.919 0.941 0.706 CB 1.549 18 residues pruned to eliminate duplicates Z: 16 50.352 2.395 1.299 0.887 1.000 0.733 CB 1.701 16 residues pruned to eliminate duplicates Z: 31 32.147 2.192 0.843 0.491 0.967 0.533 CB 1.516 31 residues pruned to eliminate duplicates Z: 54 42.772 2.247 0.930 0.449 0.943 0.623 CB 1.513 54 residues pruned to eliminate duplicates Z: 16 24.211 2.011 0.939 0.596 0.933 0.533 CA 1.567 16 residues pruned to eliminate duplicates Z: 38 36.459 2.313 0.712 0.429 0.973 0.649 CB 1.675 38 residues pruned to eliminate duplicates Z: 13 25.506 2.052 0.887 0.851 1.000 0.500 CB 1.408 13 residues pruned to eliminate duplicates Z: 7 6.546 1.778 0.527 0.407 0.833 0.667 CB 1.302 7 residues pruned to eliminate duplicates Z: 11 15.402 1.872 0.712 0.594 0.900 0.800 N 1.544 11 residues pruned to eliminate duplicates Z: 36 28.564 2.167 0.649 0.448 0.886 0.486 CB 1.609 36 residues pruned to eliminate duplicates Z: 10 6.907 1.730 -0.098 0.689 0.889 0.333 C 1.395 Z: 38 55.305 2.390 1.083 0.673 0.919 0.811 CB 1.695 38 residues pruned to eliminate duplicates Z: 20 34.781 2.224 1.108 0.603 0.947 0.737 CB 1.629 20 residues pruned to eliminate duplicates Z: 46 31.132 2.086 0.777 0.446 0.933 0.444 CB 1.418 46 residues pruned to eliminate duplicates Z: 10 4.253 1.758 -0.256 0.556 0.889 0.667 CB 1.155 Z: 53 52.515 2.353 0.962 0.588 0.904 0.635 CB 1.604 53 residues pruned to eliminate duplicates Z: 38 29.694 2.243 0.716 0.422 0.892 0.459 CB 1.541 38 residues pruned to eliminate duplicates Z: 22 15.044 2.078 0.542 0.337 0.810 0.571 CB 1.512 22 residues pruned to eliminate duplicates Z: 11 26.456 1.999 1.377 0.768 0.900 0.800 CA 1.543 11 residues pruned to eliminate duplicates Z: 8 3.320 1.516 0.069 0.402 0.714 0.429 CA 1.202 Z: 18 15.271 1.875 0.434 0.587 0.882 0.588 CB 1.436 7 residues pruned to eliminate duplicates Z: 26 24.389 2.232 0.635 0.453 0.880 0.560 CB 1.594 26 residues pruned to eliminate duplicates Z: 57 55.398 2.302 0.979 0.579 0.929 0.732 CB 1.621 57 residues pruned to eliminate duplicates Z: 12 21.314 2.082 0.576 0.862 0.909 0.727 CB 1.581 12 residues pruned to eliminate duplicates Z: 26 29.627 2.184 1.105 0.535 0.840 0.680 CB 1.483 26 residues pruned to eliminate duplicates Z: 6 3.846 1.710 -0.164 0.711 1.000 0.800 CB 0.993 5 residues pruned to eliminate duplicates Z: 16 41.921 2.359 1.005 0.907 0.933 0.533 CB 1.743 16 residues pruned to eliminate duplicates Z: 22 35.307 2.143 0.968 0.706 0.952 0.667 CA 1.591 22 residues pruned to eliminate duplicates Z: 8 2.830 1.528 -0.109 0.494 0.714 0.429 CB 1.108 Z: 25 33.450 2.248 1.021 0.596 0.917 0.625 CB 1.495 25 residues pruned to eliminate duplicates Z: 10 11.281 1.953 0.517 0.410 0.889 0.556 CB 1.569 10 residues pruned to eliminate duplicates Z: 28 27.689 2.239 0.826 0.498 0.815 0.667 CB 1.603 28 residues pruned to eliminate duplicates Z: 16 46.635 2.367 1.215 0.943 1.000 0.800 CB 1.591 16 residues pruned to eliminate duplicates Z: 8 6.813 1.899 -0.285 0.735 1.000 0.857 O 1.535 8 residues pruned to eliminate duplicates Z: 10 13.154 1.633 1.054 0.714 1.000 0.778 N 1.077 Z: 16 8.730 1.852 0.302 0.229 0.867 0.267 CA 1.481 16 residues pruned to eliminate duplicates Z: 32 29.864 2.225 0.689 0.463 0.935 0.645 CB 1.586 32 residues pruned to eliminate duplicates Z: 22 21.738 2.107 0.740 0.463 0.857 0.476 CB 1.568 22 residues pruned to eliminate duplicates Z: 11 15.982 1.885 0.574 0.801 0.900 0.600 CA 1.455 11 residues pruned to eliminate duplicates Z: 25 29.880 2.234 0.985 0.527 0.875 0.625 CB 1.531 25 residues pruned to eliminate duplicates Z: 12 3.862 1.464 0.070 0.207 0.909 0.273 CB 1.158 8 residues pruned to eliminate duplicates Z: 16 20.622 2.077 0.577 0.587 0.933 0.867 CA 1.603 16 residues pruned to eliminate duplicates Z: 6 2.343 1.617 0.735 0.432 0.600 0.400 CB 0.668 Z: 21 38.212 2.238 1.019 0.751 0.900 0.850 CB 1.679 21 residues pruned to eliminate duplicates Z: 10 24.842 2.257 1.006 0.601 0.889 0.889 CB 1.868 10 residues pruned to eliminate duplicates Z: 36 35.160 2.309 0.738 0.436 0.971 0.514 CB 1.629 36 residues pruned to eliminate duplicates Z: 21 24.579 2.344 0.680 0.413 0.900 0.650 CB 1.697 21 residues pruned to eliminate duplicates Z: 9 4.405 1.639 -0.033 0.672 0.875 0.625 CB 0.958 Z: 20 15.475 2.008 0.862 0.418 0.842 0.579 CB 1.228 20 residues pruned to eliminate duplicates Z: 9 6.719 1.868 -0.179 0.635 0.875 0.625 O 1.560 9 residues pruned to eliminate duplicates Z: 10 19.643 2.180 0.636 0.851 1.000 0.444 CB 1.359 10 residues pruned to eliminate duplicates Z: 13 9.180 1.769 1.013 0.429 0.833 0.583 N 0.961 9 residues pruned to eliminate duplicates Z: 18 13.937 1.848 0.197 0.633 0.882 0.529 N 1.528 18 residues pruned to eliminate duplicates Z: 76 50.928 2.229 0.913 0.516 0.893 0.707 CB 1.519 76 residues pruned to eliminate duplicates Z: 41 37.945 2.325 0.955 0.529 0.850 0.625 CB 1.509 41 residues pruned to eliminate duplicates Z: 9 3.000 1.729 0.164 0.279 0.625 0.500 CB 1.082 9 residues pruned to eliminate duplicates Z: 16 12.235 1.971 -0.031 0.619 0.933 0.467 CB 1.583 16 residues pruned to eliminate duplicates Z: 6 5.969 1.522 0.695 0.672 1.000 0.800 CA 0.882 Using tripeptides from previous cycle as seeds Z: 7 5.097 1.361 0.794 0.413 1.000 0.667 C 0.934 5 residues pruned to eliminate duplicates Z: 6 6.032 1.670 0.568 0.499 1.000 0.600 CB 1.032 6 residues pruned to eliminate duplicates Z: 8 5.332 1.686 0.400 0.439 0.857 0.714 C 1.060 11 residues pruned to eliminate duplicates Z: 7 12.006 1.953 0.892 0.369 1.000 0.667 N 1.526 7 residues pruned to eliminate duplicates Z: 53 53.427 2.367 0.936 0.576 0.923 0.615 CB 1.627 53 residues pruned to eliminate duplicates Z: 53 55.330 2.357 0.899 0.577 0.962 0.635 CB 1.654 53 residues pruned to eliminate duplicates Z: 54 58.735 2.317 1.047 0.583 0.943 0.642 CB 1.665 54 residues pruned to eliminate duplicates Z: 53 56.087 2.368 0.904 0.612 0.942 0.731 CB 1.646 53 residues pruned to eliminate duplicates Z: 55 52.658 2.324 0.902 0.571 0.926 0.685 CB 1.634 55 residues pruned to eliminate duplicates Z: 56 63.474 2.306 1.009 0.637 0.982 0.655 CB 1.655 60 residues pruned to eliminate duplicates Z: 6 7.272 1.472 1.521 0.484 0.800 0.400 C 1.114 6 residues pruned to eliminate duplicates Z: 54 56.102 2.353 0.923 0.598 0.925 0.585 CB 1.678 54 residues pruned to eliminate duplicates Z: 53 58.199 2.364 0.991 0.601 0.942 0.654 CB 1.653 53 residues pruned to eliminate duplicates Z: 29 32.280 2.305 0.827 0.519 0.893 0.643 CB 1.593 29 residues pruned to eliminate duplicates Z: 53 61.078 2.371 1.054 0.595 0.962 0.712 CB 1.652 53 residues pruned to eliminate duplicates Z: 59 58.517 2.285 1.028 0.590 0.966 0.724 CB 1.575 56 residues pruned to eliminate duplicates Z: 6 9.255 1.777 1.101 0.440 1.000 0.800 CB 1.179 6 residues pruned to eliminate duplicates Z: 41 52.818 2.277 1.033 0.616 0.950 0.675 CB 1.702 41 residues pruned to eliminate duplicates Z: 54 57.186 2.337 0.968 0.593 0.943 0.849 CB 1.656 54 residues pruned to eliminate duplicates Z: 55 52.725 2.313 0.915 0.572 0.944 0.667 CB 1.600 55 residues pruned to eliminate duplicates Z: 10 8.136 2.178 0.568 0.326 0.556 0.444 N 1.732 10 residues pruned to eliminate duplicates Z: 60 46.243 2.187 0.914 0.530 0.898 0.593 CB 1.554 60 residues pruned to eliminate duplicates Z: 56 51.075 2.313 0.821 0.597 0.927 0.709 CB 1.607 56 residues pruned to eliminate duplicates Z: 39 51.659 2.361 0.929 0.640 0.947 0.842 CB 1.704 39 residues pruned to eliminate duplicates Z: 40 51.431 2.355 1.039 0.626 0.923 0.795 CB 1.650 40 residues pruned to eliminate duplicates Z: 60 52.014 2.320 0.888 0.556 0.915 0.729 CB 1.599 60 residues pruned to eliminate duplicates Z: 50 50.561 2.315 0.968 0.617 0.918 0.694 CB 1.545 50 residues pruned to eliminate duplicates Z: 40 47.645 2.306 0.937 0.619 0.949 0.795 CB 1.608 40 residues pruned to eliminate duplicates Z: 59 57.973 2.282 1.155 0.597 0.914 0.655 CB 1.544 59 residues pruned to eliminate duplicates Z: 28 50.619 2.401 1.145 0.691 0.963 0.778 CB 1.649 28 residues pruned to eliminate duplicates Z: 30 45.686 2.292 1.258 0.654 0.897 0.724 CB 1.585 30 residues pruned to eliminate duplicates Z: 40 50.363 2.334 1.140 0.620 0.872 0.744 CB 1.654 40 residues pruned to eliminate duplicates Z: 30 49.500 2.310 1.252 0.684 0.966 0.793 CB 1.546 30 residues pruned to eliminate duplicates Z: 54 58.345 2.349 1.021 0.637 0.887 0.698 CB 1.673 54 residues pruned to eliminate duplicates Z: 39 50.473 2.300 1.059 0.633 0.947 0.632 CB 1.611 39 residues pruned to eliminate duplicates Z: 54 60.774 2.370 1.131 0.637 0.906 0.698 CB 1.604 54 residues pruned to eliminate duplicates Z: 32 43.438 2.314 1.174 0.620 0.871 0.613 CB 1.589 32 residues pruned to eliminate duplicates Z: 54 58.578 2.329 1.103 0.601 0.925 0.679 CB 1.614 54 residues pruned to eliminate duplicates Z: 29 51.910 2.324 1.361 0.724 0.964 0.857 CB 1.515 29 residues pruned to eliminate duplicates Z: 29 44.309 2.302 1.207 0.673 0.929 0.679 CB 1.513 29 residues pruned to eliminate duplicates Z: 55 58.739 2.311 1.037 0.638 0.926 0.741 CB 1.612 55 residues pruned to eliminate duplicates Z: 54 55.848 2.356 0.995 0.632 0.906 0.717 CB 1.592 54 residues pruned to eliminate duplicates Z: 59 55.052 2.325 0.953 0.569 0.931 0.690 CB 1.599 59 residues pruned to eliminate duplicates Z: 16 53.856 2.443 1.168 0.931 1.000 0.667 CA 1.835 16 residues pruned to eliminate duplicates Z: 55 54.268 2.297 1.081 0.589 0.907 0.704 CB 1.563 55 residues pruned to eliminate duplicates Z: 59 51.570 2.278 0.968 0.599 0.897 0.638 CB 1.533 59 residues pruned to eliminate duplicates Z: 28 48.096 2.358 1.213 0.689 0.926 0.741 CB 1.611 28 residues pruned to eliminate duplicates Z: 40 50.819 2.362 1.052 0.616 0.897 0.692 CB 1.677 40 residues pruned to eliminate duplicates Z: 41 51.699 2.312 1.165 0.633 0.900 0.725 CB 1.602 41 residues pruned to eliminate duplicates Z: 56 55.761 2.307 1.073 0.625 0.891 0.709 CB 1.568 56 residues pruned to eliminate duplicates Z: 37 35.773 2.347 0.801 0.377 0.944 0.500 CB 1.703 37 residues pruned to eliminate duplicates Z: 6 11.715 2.234 0.904 0.388 0.800 0.400 CA 1.733 7 residues pruned to eliminate duplicates Z: 7 5.027 1.741 0.745 0.532 0.833 0.500 CB 0.786 7 residues pruned to eliminate duplicates Z: 54 40.736 2.257 0.851 0.433 0.906 0.509 CB 1.585 54 residues pruned to eliminate duplicates Z: 38 33.523 2.308 0.766 0.403 0.919 0.622 CB 1.629 37 residues pruned to eliminate duplicates Z: 6 6.640 1.962 0.394 0.422 1.000 0.800 CA 1.177 6 residues pruned to eliminate duplicates Z: 36 37.065 2.331 0.806 0.463 0.943 0.629 CB 1.640 36 residues pruned to eliminate duplicates Z: 35 35.353 2.318 0.654 0.443 0.971 0.588 CB 1.729 35 residues pruned to eliminate duplicates Z: 75 53.326 2.257 0.859 0.495 0.946 0.608 CB 1.570 75 residues pruned to eliminate duplicates Z: 33 33.359 2.269 0.727 0.442 0.938 0.500 CB 1.703 33 residues pruned to eliminate duplicates Z: 32 33.060 2.325 0.754 0.383 0.968 0.516 CB 1.704 32 residues pruned to eliminate duplicates Z: 11 28.975 2.296 0.960 0.814 1.000 0.600 CA 1.549 11 residues pruned to eliminate duplicates Z: 38 30.238 2.312 0.704 0.381 0.892 0.541 CB 1.607 38 residues pruned to eliminate duplicates Z: 32 31.798 2.302 0.746 0.393 0.935 0.516 CB 1.701 32 residues pruned to eliminate duplicates Z: 33 33.169 2.278 0.891 0.417 0.969 0.625 CB 1.532 33 residues pruned to eliminate duplicates Z: 35 28.538 2.233 0.702 0.412 0.912 0.588 CB 1.549 35 residues pruned to eliminate duplicates Z: 37 33.626 2.335 0.686 0.406 0.944 0.611 CB 1.663 37 residues pruned to eliminate duplicates Z: 37 35.977 2.348 0.746 0.414 0.944 0.611 CB 1.694 37 residues pruned to eliminate duplicates Z: 37 33.591 2.298 0.766 0.412 0.917 0.611 CB 1.650 37 residues pruned to eliminate duplicates Z: 37 34.168 2.331 0.702 0.411 0.972 0.667 CB 1.619 37 residues pruned to eliminate duplicates Z: 18 14.489 2.069 0.834 0.252 0.824 0.412 CA 1.495 18 residues pruned to eliminate duplicates Z: 36 36.651 2.346 0.742 0.424 0.971 0.514 CB 1.690 36 residues pruned to eliminate duplicates Z: 35 28.267 2.234 0.672 0.449 0.882 0.559 CB 1.550 35 residues pruned to eliminate duplicates Z: 20 27.061 2.238 1.005 0.371 0.947 0.579 CB 1.677 20 residues pruned to eliminate duplicates Z: 37 35.580 2.353 0.741 0.423 0.944 0.528 CB 1.660 37 residues pruned to eliminate duplicates Z: 39 31.439 2.243 0.678 0.399 0.947 0.553 CB 1.591 39 residues pruned to eliminate duplicates Z: 39 34.778 2.266 0.795 0.409 0.947 0.526 CB 1.610 39 residues pruned to eliminate duplicates Z: 64 43.005 2.253 0.830 0.435 0.921 0.571 CB 1.526 64 residues pruned to eliminate duplicates Z: 55 39.605 2.240 0.862 0.430 0.889 0.648 CB 1.563 55 residues pruned to eliminate duplicates Z: 36 33.528 2.293 0.633 0.421 0.971 0.600 CB 1.691 36 residues pruned to eliminate duplicates Z: 55 30.661 2.159 0.762 0.418 0.870 0.630 CB 1.373 55 residues pruned to eliminate duplicates Z: 76 54.266 2.237 0.944 0.486 0.907 0.640 CB 1.611 76 residues pruned to eliminate duplicates Z: 54 40.672 2.273 0.812 0.426 0.943 0.604 CB 1.553 54 residues pruned to eliminate duplicates Z: 65 43.033 2.244 0.804 0.404 0.922 0.547 CB 1.595 65 residues pruned to eliminate duplicates Z: 24 40.786 2.323 1.230 0.564 0.913 0.783 CB 1.689 24 residues pruned to eliminate duplicates Z: 54 38.393 2.259 0.830 0.411 0.925 0.566 CB 1.514 54 residues pruned to eliminate duplicates Z: 54 39.158 2.245 0.858 0.407 0.906 0.585 CB 1.569 54 residues pruned to eliminate duplicates Z: 47 32.485 2.114 0.753 0.476 0.891 0.674 CB 1.486 47 residues pruned to eliminate duplicates Z: 16 18.205 2.134 0.760 0.465 0.933 0.600 CB 1.389 16 residues pruned to eliminate duplicates Z: 16 19.598 2.122 0.925 0.477 0.867 0.600 CB 1.463 16 residues pruned to eliminate duplicates Z: 32 43.119 2.269 1.115 0.681 0.871 0.710 CB 1.568 32 residues pruned to eliminate duplicates Z: 26 29.970 2.162 1.122 0.529 0.880 0.720 CB 1.443 26 residues pruned to eliminate duplicates Z: 38 38.674 2.160 0.921 0.584 0.919 0.568 CB 1.538 38 residues pruned to eliminate duplicates Z: 15 20.740 2.127 1.226 0.455 0.857 0.714 CB 1.431 15 residues pruned to eliminate duplicates Z: 38 38.313 2.186 1.012 0.576 0.892 0.649 CB 1.492 38 residues pruned to eliminate duplicates Z: 7 3.737 1.702 0.886 0.225 0.667 0.333 CB 0.984 7 residues pruned to eliminate duplicates Z: 76 54.824 2.258 0.886 0.512 0.933 0.640 CB 1.573 76 residues pruned to eliminate duplicates Z: 6 3.523 1.707 0.738 0.336 0.600 0.600 CB 1.060 6 residues pruned to eliminate duplicates Z: 24 34.200 2.110 0.976 0.739 0.913 0.696 CB 1.512 24 residues pruned to eliminate duplicates Z: 20 26.075 2.066 0.733 0.657 0.895 0.842 CB 1.615 20 residues pruned to eliminate duplicates Z: 23 39.427 2.158 1.083 0.743 0.955 0.591 CB 1.577 23 residues pruned to eliminate duplicates Z: 7 19.685 2.301 1.158 0.639 0.833 0.667 CB 1.704 7 residues pruned to eliminate duplicates Z: 23 34.548 2.177 0.932 0.722 0.955 0.727 CB 1.501 22 residues pruned to eliminate duplicates Z: 14 20.968 2.028 0.860 0.724 0.846 0.769 CA 1.488 14 residues pruned to eliminate duplicates Z: 19 33.630 2.182 1.029 0.690 0.944 0.667 CB 1.594 19 residues pruned to eliminate duplicates Z: 22 37.331 2.229 1.021 0.689 0.905 0.714 CB 1.682 22 residues pruned to eliminate duplicates Z: 38 38.077 2.175 0.933 0.584 0.919 0.703 CB 1.495 38 residues pruned to eliminate duplicates Z: 21 39.852 2.303 0.913 0.715 0.950 0.800 CB 1.753 22 residues pruned to eliminate duplicates Z: 14 24.310 1.942 0.821 0.870 1.000 0.692 CB 1.391 14 residues pruned to eliminate duplicates Z: 24 28.271 2.118 0.805 0.628 0.913 0.565 CB 1.497 24 residues pruned to eliminate duplicates Z: 21 35.387 2.260 0.939 0.706 0.900 0.550 CB 1.663 21 residues pruned to eliminate duplicates Z: 20 27.512 1.958 0.959 0.656 1.000 0.526 CB 1.423 19 residues pruned to eliminate duplicates Z: 14 22.759 1.922 0.995 0.848 0.846 0.538 CB 1.443 14 residues pruned to eliminate duplicates Z: 23 34.325 2.223 0.871 0.672 0.909 0.727 CB 1.652 24 residues pruned to eliminate duplicates 133 residues left after pruning, divided into chains as follows: A: 58 B: 75 CC for partial structure against native data = 46.54 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.473, Connect. = 0.736 for dens.mod. cycle 1 = 0.300, Contrast = 0.547, Connect. = 0.767 for dens.mod. cycle 2 = 0.300, Contrast = 0.661, Connect. = 0.791 for dens.mod. cycle 3 = 0.300, Contrast = 0.679, Connect. = 0.794 for dens.mod. cycle 4 = 0.300, Contrast = 0.696, Connect. = 0.796 for dens.mod. cycle 5 = 0.300, Contrast = 0.704, Connect. = 0.797 for dens.mod. cycle 6 = 0.300, Contrast = 0.712, Connect. = 0.798 for dens.mod. cycle 7 = 0.300, Contrast = 0.716, Connect. = 0.799 for dens.mod. cycle 8 = 0.300, Contrast = 0.719, Connect. = 0.800 for dens.mod. cycle 9 = 0.300, Contrast = 0.721, Connect. = 0.801 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 853 peaks > 0.5 sigma used to seed fragment search Space for about 186 unique residues taking solvent into account 177 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 51.219 2.360 1.172 0.921 1.000 0.750 CA 1.757 B: 58 57.739 2.314 1.010 0.601 0.930 0.649 CB 1.605 17 residues pruned to eliminate duplicates C: 18 40.920 2.256 1.027 0.889 0.941 0.824 CB 1.660 18 residues pruned to eliminate duplicates D: 17 48.849 2.359 1.081 0.918 1.000 0.688 CA 1.754 19 residues pruned to eliminate duplicates E: 17 39.147 2.292 0.722 0.927 1.000 0.875 CA 1.738 17 residues pruned to eliminate duplicates F: 17 41.537 2.306 0.834 0.933 1.000 0.812 CB 1.714 17 residues pruned to eliminate duplicates G: 17 51.112 2.367 1.161 0.918 1.000 0.812 CA 1.762 17 residues pruned to eliminate duplicates H: 21 37.901 2.173 1.056 0.711 0.950 0.700 CB 1.648 I: 18 47.761 2.273 1.230 0.940 1.000 0.882 CB 1.587 17 residues pruned to eliminate duplicates J: 17 48.702 2.330 1.193 0.934 1.000 0.750 CB 1.662 17 residues pruned to eliminate duplicates K: 12 19.937 2.097 0.938 0.678 0.818 0.727 CB 1.534 10 residues pruned to eliminate duplicates L: 16 49.416 2.467 1.125 0.932 0.933 0.867 CB 1.821 16 residues pruned to eliminate duplicates M: 75 52.153 2.259 0.876 0.471 0.919 0.595 CB 1.603 23 residues pruned to eliminate duplicates N: 35 41.584 2.328 0.936 0.553 0.971 0.676 CB 1.547 35 residues pruned to eliminate duplicates O: 10 35.055 2.295 1.410 0.757 0.889 0.889 CA 1.891 10 residues pruned to eliminate duplicates P: 75 51.578 2.265 0.830 0.489 0.919 0.689 CB 1.592 75 residues pruned to eliminate duplicates Q: 13 33.979 2.251 0.786 0.914 1.000 0.917 CA 1.725 13 residues pruned to eliminate duplicates R: 39 38.935 2.179 1.004 0.556 0.895 0.579 CB 1.532 39 residues pruned to eliminate duplicates S: 76 54.016 2.253 0.926 0.484 0.933 0.640 CB 1.565 76 residues pruned to eliminate duplicates T: 11 14.050 2.059 0.599 0.465 0.900 0.700 CB 1.553 11 residues pruned to eliminate duplicates U: 28 43.219 2.363 1.008 0.677 0.926 0.815 CB 1.609 28 residues pruned to eliminate duplicates V: 38 32.967 2.233 0.656 0.427 1.000 0.649 CB 1.582 38 residues pruned to eliminate duplicates W: 58 62.995 2.323 1.018 0.637 0.982 0.789 CB 1.594 57 residues pruned to eliminate duplicates X: 11 27.943 2.281 0.788 0.857 1.000 0.700 CA 1.597 11 residues pruned to eliminate duplicates Y: 13 20.840 1.989 0.634 0.878 0.917 0.833 CA 1.465 13 residues pruned to eliminate duplicates Z: 17 49.373 2.375 1.082 0.952 1.000 0.812 CB 1.719 17 residues pruned to eliminate duplicates Z: 11 29.116 2.337 0.719 0.853 1.000 0.800 CA 1.694 11 residues pruned to eliminate duplicates Z: 11 29.554 2.329 0.891 0.821 1.000 0.500 CA 1.606 11 residues pruned to eliminate duplicates Z: 11 27.152 2.335 0.631 0.848 1.000 0.700 CA 1.672 11 residues pruned to eliminate duplicates Z: 16 49.639 2.444 0.992 0.929 1.000 0.867 CA 1.842 16 residues pruned to eliminate duplicates Z: 11 24.686 2.294 0.724 0.823 1.000 0.600 CA 1.491 11 residues pruned to eliminate duplicates Z: 40 47.634 2.318 0.934 0.629 0.923 0.744 CB 1.632 40 residues pruned to eliminate duplicates Z: 54 54.991 2.346 0.991 0.601 0.906 0.623 CB 1.621 54 residues pruned to eliminate duplicates Z: 17 38.333 2.270 0.749 0.924 1.000 0.938 CA 1.695 17 residues pruned to eliminate duplicates Z: 17 46.535 2.315 1.083 0.934 1.000 0.688 CB 1.682 17 residues pruned to eliminate duplicates Z: 12 23.529 2.013 0.921 0.775 0.909 0.818 CA 1.583 12 residues pruned to eliminate duplicates Z: 12 30.081 2.159 1.128 0.761 1.000 0.727 CA 1.565 12 residues pruned to eliminate duplicates Z: 13 22.465 2.027 0.744 0.854 0.917 0.833 CA 1.478 13 residues pruned to eliminate duplicates Z: 17 50.675 2.369 1.128 0.940 1.000 0.875 CA 1.745 17 residues pruned to eliminate duplicates Z: 13 19.880 1.881 0.582 0.806 1.000 0.833 CA 1.476 13 residues pruned to eliminate duplicates Z: 16 17.248 2.062 1.015 0.412 0.867 0.600 CB 1.357 16 residues pruned to eliminate duplicates Z: 13 22.486 2.082 0.678 0.852 0.917 0.833 CA 1.500 13 residues pruned to eliminate duplicates Z: 54 58.204 2.332 0.971 0.596 0.981 0.698 CB 1.618 54 residues pruned to eliminate duplicates Z: 17 50.924 2.374 1.143 0.919 1.000 0.812 CB 1.764 19 residues pruned to eliminate duplicates Z: 13 22.618 1.889 0.705 0.880 1.000 0.917 CA 1.469 13 residues pruned to eliminate duplicates Z: 75 50.238 2.285 0.760 0.470 0.946 0.568 CB 1.582 75 residues pruned to eliminate duplicates Z: 11 23.201 2.301 0.757 0.819 0.900 0.500 CA 1.529 11 residues pruned to eliminate duplicates Z: 43 46.797 2.292 0.968 0.574 0.881 0.738 CB 1.691 43 residues pruned to eliminate duplicates Z: 19 15.423 2.049 0.767 0.429 0.833 0.556 CB 1.296 19 residues pruned to eliminate duplicates Z: 17 14.495 2.117 0.541 0.307 0.938 0.375 CA 1.468 17 residues pruned to eliminate duplicates Z: 36 33.170 2.207 0.751 0.505 0.914 0.629 CB 1.580 36 residues pruned to eliminate duplicates Z: 60 48.783 2.253 0.882 0.561 0.915 0.644 CB 1.543 60 residues pruned to eliminate duplicates Z: 39 52.860 2.360 0.988 0.624 0.947 0.737 CB 1.717 39 residues pruned to eliminate duplicates Z: 45 41.092 2.230 0.858 0.575 0.932 0.659 CB 1.492 57 residues pruned to eliminate duplicates Z: 55 46.067 2.284 0.807 0.558 0.926 0.685 CB 1.551 55 residues pruned to eliminate duplicates Z: 12 26.396 1.944 0.891 0.914 1.000 0.909 CB 1.531 12 residues pruned to eliminate duplicates Z: 60 49.464 2.266 0.978 0.524 0.881 0.644 CB 1.592 60 residues pruned to eliminate duplicates Z: 9 23.587 2.012 1.358 0.717 1.000 0.750 CA 1.444 9 residues pruned to eliminate duplicates Z: 37 35.747 2.343 0.705 0.423 0.944 0.556 CB 1.711 37 residues pruned to eliminate duplicates Z: 12 14.203 2.064 0.760 0.497 0.818 0.636 CB 1.445 12 residues pruned to eliminate duplicates Z: 13 18.499 1.849 0.499 0.866 1.000 1.000 CB 1.410 12 residues pruned to eliminate duplicates Z: 37 34.781 2.328 0.750 0.434 0.944 0.556 CB 1.613 37 residues pruned to eliminate duplicates Z: 54 53.160 2.321 0.930 0.570 0.925 0.604 CB 1.648 54 residues pruned to eliminate duplicates Z: 43 37.435 2.228 0.950 0.516 0.810 0.571 CB 1.617 43 residues pruned to eliminate duplicates Z: 56 51.689 2.323 0.903 0.560 0.909 0.709 CB 1.636 56 residues pruned to eliminate duplicates Z: 37 46.370 2.353 1.088 0.628 0.833 0.667 CB 1.673 37 residues pruned to eliminate duplicates Z: 10 18.450 2.171 0.708 0.611 0.889 0.667 CB 1.679 10 residues pruned to eliminate duplicates Z: 14 31.289 2.320 1.128 0.576 1.000 0.692 CB 1.634 14 residues pruned to eliminate duplicates Z: 6 14.975 2.044 0.686 0.856 1.000 0.600 CA 1.434 Z: 14 24.290 1.980 0.820 0.879 0.923 0.692 CA 1.468 14 residues pruned to eliminate duplicates Z: 14 25.634 1.961 0.911 0.862 1.000 0.769 CA 1.392 14 residues pruned to eliminate duplicates Z: 11 27.330 2.346 0.726 0.853 1.000 0.700 CA 1.577 17 residues pruned to eliminate duplicates Z: 14 19.754 1.972 0.926 0.498 0.923 0.462 CA 1.565 14 residues pruned to eliminate duplicates Z: 27 27.913 2.218 0.925 0.437 0.885 0.615 CB 1.547 27 residues pruned to eliminate duplicates Z: 36 39.681 2.271 0.798 0.489 1.000 0.657 CB 1.662 36 residues pruned to eliminate duplicates Z: 36 34.953 2.322 0.689 0.455 0.971 0.600 CB 1.625 36 residues pruned to eliminate duplicates Z: 13 11.010 1.893 0.202 0.658 0.833 0.500 CB 1.447 Z: 8 5.495 1.775 0.477 0.484 0.857 0.714 CB 0.940 8 residues pruned to eliminate duplicates Z: 6 3.014 1.906 -0.138 0.468 0.800 0.600 CB 1.060 6 residues pruned to eliminate duplicates Z: 16 22.173 2.062 0.994 0.533 0.867 0.733 CB 1.555 16 residues pruned to eliminate duplicates Z: 14 24.353 1.956 0.913 0.882 0.923 0.692 CB 1.415 14 residues pruned to eliminate duplicates Z: 57 50.289 2.294 0.973 0.563 0.893 0.589 CB 1.565 57 residues pruned to eliminate duplicates Z: 67 40.493 2.187 0.817 0.403 0.864 0.561 CB 1.607 67 residues pruned to eliminate duplicates Z: 40 43.666 2.260 0.919 0.621 0.897 0.821 CB 1.603 40 residues pruned to eliminate duplicates Z: 9 7.572 1.853 -0.189 0.678 1.000 0.625 O 1.512 Z: 37 36.649 2.316 0.854 0.415 0.944 0.556 CB 1.646 37 residues pruned to eliminate duplicates Z: 38 27.664 2.229 0.516 0.438 0.892 0.622 CB 1.608 38 residues pruned to eliminate duplicates Z: 15 19.399 1.967 0.953 0.589 0.857 0.643 CB 1.446 15 residues pruned to eliminate duplicates Z: 12 13.038 2.062 0.861 0.447 0.818 0.545 CB 1.322 12 residues pruned to eliminate duplicates Z: 6 6.343 1.651 0.762 0.607 0.800 0.400 CB 1.101 6 residues pruned to eliminate duplicates Z: 36 30.218 2.245 0.695 0.418 0.914 0.543 CB 1.599 36 residues pruned to eliminate duplicates Z: 7 3.189 1.721 -0.152 0.584 1.000 0.833 CB 0.822 Z: 27 28.222 2.096 0.937 0.507 0.885 0.615 CB 1.531 27 residues pruned to eliminate duplicates Z: 76 51.670 2.225 0.913 0.502 0.907 0.573 CB 1.542 76 residues pruned to eliminate duplicates Z: 27 33.737 2.242 0.800 0.510 0.923 0.577 CB 1.760 27 residues pruned to eliminate duplicates Z: 39 49.768 2.319 0.967 0.639 0.895 0.789 CB 1.737 39 residues pruned to eliminate duplicates Z: 19 46.326 2.295 1.235 0.839 0.944 0.778 CB 1.683 19 residues pruned to eliminate duplicates Z: 6 7.717 2.003 0.786 0.300 1.000 0.400 CA 1.206 Z: 12 22.517 1.891 0.684 0.929 1.000 1.000 CA 1.492 12 residues pruned to eliminate duplicates Z: 13 21.209 1.908 0.780 0.869 0.917 0.750 CB 1.436 13 residues pruned to eliminate duplicates Z: 6 21.081 2.146 1.071 0.783 1.000 1.000 C 1.653 6 residues pruned to eliminate duplicates Z: 7 8.721 1.770 0.458 0.386 1.000 0.500 C 1.558 4 residues pruned to eliminate duplicates Z: 8 9.655 1.954 0.689 0.600 0.857 0.714 CA 1.172 12 residues pruned to eliminate duplicates Z: 6 3.334 1.648 -0.225 0.479 1.000 0.600 N 1.193 Z: 58 47.907 2.241 0.891 0.525 0.947 0.632 CB 1.541 64 residues pruned to eliminate duplicates Z: 30 32.243 2.309 0.718 0.492 0.966 0.552 CB 1.575 30 residues pruned to eliminate duplicates Z: 9 6.565 1.672 0.319 0.455 0.875 0.500 CB 1.260 Z: 9 7.499 1.715 -0.070 0.851 1.000 0.750 CA 1.230 9 residues pruned to eliminate duplicates Z: 8 3.104 1.650 -0.040 0.297 0.857 0.286 CB 1.084 6 residues pruned to eliminate duplicates Z: 18 15.298 1.856 0.308 0.641 0.941 0.706 CB 1.424 9 residues pruned to eliminate duplicates Z: 14 7.850 1.723 -0.051 0.583 0.923 0.769 CA 1.331 12 residues pruned to eliminate duplicates Z: 8 11.668 2.067 0.388 0.475 1.000 0.571 CB 1.577 8 residues pruned to eliminate duplicates Z: 15 11.219 1.586 0.907 0.425 0.929 0.571 CB 1.154 Z: 45 37.391 2.243 0.832 0.443 0.932 0.477 CB 1.561 45 residues pruned to eliminate duplicates Z: 9 5.198 1.580 0.244 0.428 1.000 0.500 CB 1.007 Z: 59 52.542 2.329 0.835 0.556 0.931 0.690 CB 1.642 68 residues pruned to eliminate duplicates Z: 18 31.073 2.344 1.213 0.572 0.941 0.824 CB 1.441 18 residues pruned to eliminate duplicates Z: 6 7.424 1.850 0.306 0.743 0.800 0.600 C 1.381 6 residues pruned to eliminate duplicates Z: 8 2.813 1.463 0.494 0.230 0.857 0.286 C 0.778 6 1.473 1.170 0.424 0.595 1.000 0.800 CA 0.361 ? Z: 6 2.728 1.307 0.216 0.489 0.800 0.600 N 0.971 Z: 31 29.937 2.197 0.892 0.512 0.833 0.767 CB 1.559 31 residues pruned to eliminate duplicates Z: 19 16.929 1.848 0.795 0.523 0.889 0.722 CB 1.323 19 residues pruned to eliminate duplicates Z: 6 6.523 1.307 0.660 0.778 1.000 0.600 CA 1.052 6 residues pruned to eliminate duplicates Z: 17 17.343 1.942 1.141 0.402 0.875 0.562 CB 1.320 17 residues pruned to eliminate duplicates Z: 13 10.101 1.772 0.362 0.558 0.917 0.583 CB 1.245 13 residues pruned to eliminate duplicates Z: 7 2.286 1.598 0.050 0.431 0.833 0.500 CB 0.717 Z: 6 3.730 1.819 0.092 0.606 0.800 0.600 CB 0.950 Z: 36 34.714 2.309 0.824 0.422 0.943 0.629 CB 1.602 36 residues pruned to eliminate duplicates Z: 16 26.232 2.116 1.044 0.576 0.933 0.667 CB 1.560 16 residues pruned to eliminate duplicates Z: 7 7.900 1.506 0.796 0.774 1.000 0.667 N 0.936 7 residues pruned to eliminate duplicates Z: 31 29.749 2.204 0.696 0.492 0.933 0.533 CB 1.569 31 residues pruned to eliminate duplicates Z: 38 41.892 2.251 0.948 0.604 0.892 0.730 CB 1.595 38 residues pruned to eliminate duplicates Z: 10 12.765 2.369 0.426 0.444 0.778 0.778 CB 1.716 Z: 11 18.560 2.008 0.968 0.704 0.800 0.600 CB 1.541 11 residues pruned to eliminate duplicates Z: 24 24.812 2.245 0.691 0.487 0.870 0.609 CB 1.586 34 residues pruned to eliminate duplicates Z: 8 7.267 1.833 0.439 0.464 0.857 0.571 CB 1.261 8 residues pruned to eliminate duplicates Z: 17 29.082 2.214 1.031 0.596 1.000 0.812 CB 1.475 20 residues pruned to eliminate duplicates Z: 27 30.352 2.236 0.867 0.524 0.885 0.577 CB 1.575 27 residues pruned to eliminate duplicates Z: 49 55.098 2.352 1.006 0.616 0.917 0.625 CB 1.647 49 residues pruned to eliminate duplicates Z: 7 3.904 1.693 0.371 0.525 0.833 0.333 CB 0.803 7 residues pruned to eliminate duplicates Z: 16 23.607 2.322 0.568 0.574 0.933 0.533 CB 1.671 16 residues pruned to eliminate duplicates Z: 9 5.656 1.560 0.713 0.200 0.875 0.625 C 1.222 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 58 52.844 2.291 0.984 0.565 0.912 0.667 CB 1.585 58 residues pruned to eliminate duplicates Z: 57 50.237 2.343 0.806 0.580 0.929 0.732 CB 1.582 57 residues pruned to eliminate duplicates Z: 58 55.589 2.320 0.846 0.602 0.965 0.719 CB 1.615 58 residues pruned to eliminate duplicates Z: 59 55.094 2.265 0.928 0.603 0.983 0.741 CB 1.528 59 residues pruned to eliminate duplicates Z: 38 29.054 1.961 0.917 0.459 0.919 0.595 CB 1.441 38 residues pruned to eliminate duplicates Z: 35 37.599 2.221 0.802 0.533 0.971 0.588 CB 1.607 35 residues pruned to eliminate duplicates Z: 54 60.977 2.379 0.999 0.598 0.962 0.660 CB 1.667 54 residues pruned to eliminate duplicates Z: 33 40.727 2.288 1.023 0.488 0.938 0.531 CB 1.679 33 residues pruned to eliminate duplicates Z: 58 49.760 2.298 0.842 0.571 0.912 0.649 CB 1.593 58 residues pruned to eliminate duplicates Z: 56 48.702 2.299 0.888 0.529 0.909 0.618 CB 1.617 56 residues pruned to eliminate duplicates Z: 36 29.393 2.247 0.715 0.462 0.829 0.543 CB 1.617 36 residues pruned to eliminate duplicates Z: 55 51.368 2.264 0.837 0.558 0.963 0.704 CB 1.650 55 residues pruned to eliminate duplicates Z: 58 51.844 2.313 0.939 0.544 0.912 0.632 CB 1.607 58 residues pruned to eliminate duplicates Z: 54 58.776 2.345 0.983 0.604 0.962 0.698 CB 1.634 54 residues pruned to eliminate duplicates Z: 54 54.501 2.374 0.854 0.577 0.943 0.660 CB 1.674 54 residues pruned to eliminate duplicates Z: 54 60.373 2.363 1.009 0.591 0.962 0.623 CB 1.665 54 residues pruned to eliminate duplicates Z: 31 37.792 2.308 1.025 0.526 0.867 0.567 CB 1.660 31 residues pruned to eliminate duplicates Z: 53 57.501 2.368 0.946 0.583 0.981 0.692 CB 1.630 53 residues pruned to eliminate duplicates Z: 54 58.573 2.342 0.917 0.605 0.981 0.717 CB 1.653 54 residues pruned to eliminate duplicates Z: 34 42.183 2.311 0.901 0.560 0.939 0.606 CB 1.678 34 residues pruned to eliminate duplicates Z: 53 51.066 2.342 0.872 0.582 0.904 0.615 CB 1.651 53 residues pruned to eliminate duplicates Z: 54 59.203 2.340 1.022 0.618 0.925 0.698 CB 1.662 54 residues pruned to eliminate duplicates Z: 39 52.503 2.387 0.905 0.627 0.974 0.737 CB 1.706 39 residues pruned to eliminate duplicates Z: 16 23.311 2.276 0.803 0.484 0.800 0.667 CA 1.862 16 residues pruned to eliminate duplicates Z: 40 50.399 2.303 1.023 0.623 0.897 0.692 CB 1.718 40 residues pruned to eliminate duplicates Z: 37 45.748 2.348 1.023 0.550 0.944 0.611 CB 1.619 37 residues pruned to eliminate duplicates Z: 41 36.790 2.181 0.861 0.498 0.875 0.625 CB 1.641 41 residues pruned to eliminate duplicates Z: 39 52.601 2.338 1.047 0.628 0.921 0.684 CB 1.717 39 residues pruned to eliminate duplicates Z: 19 27.565 2.310 0.855 0.481 0.889 0.500 CB 1.738 19 residues pruned to eliminate duplicates Z: 35 41.693 2.274 0.994 0.549 0.941 0.618 CB 1.597 35 residues pruned to eliminate duplicates Z: 39 48.190 2.345 0.928 0.620 0.921 0.763 CB 1.677 39 residues pruned to eliminate duplicates Z: 30 40.659 2.300 0.902 0.657 0.966 0.828 CB 1.545 30 residues pruned to eliminate duplicates Z: 28 46.826 2.392 0.960 0.703 1.000 0.889 CB 1.598 28 residues pruned to eliminate duplicates Z: 40 55.926 2.370 1.088 0.647 0.923 0.821 CB 1.710 40 residues pruned to eliminate duplicates Z: 61 45.782 2.232 0.861 0.553 0.867 0.750 CB 1.559 61 residues pruned to eliminate duplicates Z: 53 60.818 2.365 1.036 0.618 0.942 0.731 CB 1.662 53 residues pruned to eliminate duplicates Z: 53 60.100 2.371 1.079 0.642 0.942 0.750 CB 1.571 53 residues pruned to eliminate duplicates Z: 54 54.937 2.328 0.993 0.594 0.925 0.774 CB 1.607 54 residues pruned to eliminate duplicates Z: 28 46.799 2.343 1.062 0.705 0.926 0.852 CB 1.671 28 residues pruned to eliminate duplicates Z: 55 51.409 2.317 0.983 0.598 0.870 0.667 CB 1.593 55 residues pruned to eliminate duplicates Z: 55 60.650 2.344 1.109 0.628 0.907 0.722 CB 1.632 55 residues pruned to eliminate duplicates Z: 29 41.858 2.293 1.165 0.662 0.929 0.821 CB 1.477 29 residues pruned to eliminate duplicates Z: 29 43.717 2.303 1.095 0.683 0.929 0.786 CB 1.558 29 residues pruned to eliminate duplicates Z: 59 48.407 2.277 0.866 0.592 0.897 0.724 CB 1.528 59 residues pruned to eliminate duplicates Z: 60 51.959 2.289 0.980 0.563 0.881 0.695 CB 1.593 60 residues pruned to eliminate duplicates Z: 23 41.096 2.329 1.020 0.635 1.000 0.727 CB 1.640 23 residues pruned to eliminate duplicates Z: 28 42.775 2.300 1.250 0.659 0.889 0.741 CB 1.545 28 residues pruned to eliminate duplicates Z: 60 47.422 2.220 1.000 0.580 0.847 0.542 CB 1.519 60 residues pruned to eliminate duplicates Z: 33 42.808 2.226 1.291 0.616 0.875 0.781 CB 1.519 33 residues pruned to eliminate duplicates Z: 38 53.497 2.386 1.119 0.671 0.892 0.757 CB 1.666 38 residues pruned to eliminate duplicates Z: 40 49.148 2.318 1.052 0.618 0.872 0.692 CB 1.697 40 residues pruned to eliminate duplicates Z: 55 49.709 2.297 1.023 0.558 0.870 0.667 CB 1.581 55 residues pruned to eliminate duplicates Z: 38 50.424 2.326 1.149 0.638 0.892 0.676 CB 1.634 38 residues pruned to eliminate duplicates Z: 54 56.738 2.337 1.051 0.606 0.906 0.660 CB 1.623 54 residues pruned to eliminate duplicates Z: 55 57.675 2.275 1.116 0.598 0.926 0.648 CB 1.604 55 residues pruned to eliminate duplicates Z: 31 49.982 2.403 1.197 0.669 0.900 0.767 CB 1.643 31 residues pruned to eliminate duplicates Z: 38 31.400 2.295 0.750 0.382 0.919 0.541 CB 1.586 38 residues pruned to eliminate duplicates Z: 37 35.853 2.320 0.790 0.402 0.972 0.500 CB 1.641 37 residues pruned to eliminate duplicates Z: 38 34.771 2.284 0.742 0.389 0.973 0.541 CB 1.661 38 residues pruned to eliminate duplicates Z: 37 36.768 2.323 0.770 0.403 1.000 0.556 CB 1.651 37 residues pruned to eliminate duplicates Z: 37 38.815 2.341 0.865 0.400 1.000 0.500 CB 1.645 37 residues pruned to eliminate duplicates Z: 32 31.908 2.326 0.612 0.391 1.000 0.613 CB 1.715 32 residues pruned to eliminate duplicates Z: 74 58.278 2.260 0.996 0.500 0.932 0.616 CB 1.624 74 residues pruned to eliminate duplicates Z: 55 42.510 2.278 0.831 0.424 0.944 0.500 CB 1.588 55 residues pruned to eliminate duplicates Z: 37 35.972 2.319 0.765 0.407 0.972 0.611 CB 1.660 37 residues pruned to eliminate duplicates Z: 37 35.466 2.336 0.783 0.426 0.917 0.611 CB 1.671 37 residues pruned to eliminate duplicates Z: 54 39.409 2.205 0.707 0.497 0.925 0.585 CB 1.561 54 residues pruned to eliminate duplicates Z: 54 41.330 2.267 0.810 0.439 0.943 0.566 CB 1.562 54 residues pruned to eliminate duplicates Z: 55 37.909 2.231 0.783 0.422 0.926 0.574 CB 1.519 55 residues pruned to eliminate duplicates Z: 38 33.467 2.295 0.660 0.413 0.973 0.595 CB 1.627 38 residues pruned to eliminate duplicates Z: 36 33.059 2.339 0.604 0.456 0.914 0.571 CB 1.704 36 residues pruned to eliminate duplicates Z: 27 32.856 2.331 0.800 0.484 0.923 0.692 CB 1.691 27 residues pruned to eliminate duplicates Z: 37 33.240 2.323 0.703 0.394 0.972 0.583 CB 1.611 37 residues pruned to eliminate duplicates Z: 38 31.992 2.289 0.692 0.393 0.946 0.595 CB 1.609 38 residues pruned to eliminate duplicates Z: 37 34.841 2.333 0.671 0.415 0.972 0.528 CB 1.674 37 residues pruned to eliminate duplicates Z: 75 54.831 2.264 0.858 0.511 0.932 0.635 CB 1.608 76 residues pruned to eliminate duplicates Z: 12 27.440 2.186 1.023 0.624 1.000 0.364 CA 1.664 12 residues pruned to eliminate duplicates Z: 37 34.811 2.347 0.769 0.418 0.917 0.667 CB 1.660 37 residues pruned to eliminate duplicates Z: 38 29.299 2.300 0.710 0.390 0.865 0.595 CB 1.592 38 residues pruned to eliminate duplicates Z: 46 31.390 2.202 0.709 0.385 0.911 0.444 CB 1.542 46 residues pruned to eliminate duplicates Z: 36 37.302 2.350 0.835 0.438 0.943 0.686 CB 1.654 36 residues pruned to eliminate duplicates Z: 37 36.511 2.341 0.760 0.414 0.972 0.611 CB 1.663 37 residues pruned to eliminate duplicates Z: 33 30.209 2.281 0.747 0.402 0.906 0.625 CB 1.639 33 residues pruned to eliminate duplicates Z: 37 37.822 2.303 0.771 0.454 0.972 0.639 CB 1.667 37 residues pruned to eliminate duplicates Z: 38 36.025 2.305 0.781 0.425 0.946 0.622 CB 1.649 38 residues pruned to eliminate duplicates Z: 39 33.424 2.258 0.738 0.415 0.947 0.500 CB 1.594 39 residues pruned to eliminate duplicates Z: 31 34.904 2.296 0.774 0.498 0.967 0.500 CB 1.622 31 residues pruned to eliminate duplicates Z: 46 32.674 2.216 0.736 0.408 0.911 0.578 CB 1.531 46 residues pruned to eliminate duplicates Z: 37 33.044 2.270 0.713 0.467 0.944 0.583 CB 1.550 37 residues pruned to eliminate duplicates Z: 37 33.311 2.336 0.647 0.439 0.944 0.694 CB 1.627 37 residues pruned to eliminate duplicates Z: 56 47.129 2.274 0.891 0.510 0.927 0.655 CB 1.578 56 residues pruned to eliminate duplicates Z: 45 29.546 2.222 0.712 0.375 0.864 0.591 CB 1.550 45 residues pruned to eliminate duplicates Z: 75 57.610 2.288 0.871 0.517 0.946 0.689 CB 1.627 75 residues pruned to eliminate duplicates Z: 6 4.057 1.785 0.539 0.314 0.800 0.600 CA 1.014 6 residues pruned to eliminate duplicates Z: 17 19.732 2.122 1.002 0.426 0.875 0.562 CB 1.432 17 residues pruned to eliminate duplicates Z: 26 30.851 2.244 1.003 0.483 0.880 0.680 CB 1.587 26 residues pruned to eliminate duplicates Z: 20 15.153 1.994 0.824 0.351 0.842 0.421 CB 1.334 20 residues pruned to eliminate duplicates Z: 37 44.171 2.218 1.031 0.576 0.944 0.694 CB 1.609 37 residues pruned to eliminate duplicates Z: 6 4.241 1.718 0.313 0.286 1.000 0.400 C 1.070 6 residues pruned to eliminate duplicates Z: 24 35.984 2.181 0.964 0.691 0.913 0.652 CB 1.611 24 residues pruned to eliminate duplicates Z: 6 6.727 1.825 0.995 0.418 1.000 0.800 CA 0.901 6 residues pruned to eliminate duplicates Z: 22 39.348 2.250 1.007 0.750 0.905 0.667 CB 1.682 22 residues pruned to eliminate duplicates Z: 6 9.568 1.828 0.886 0.428 1.000 0.800 CA 1.337 6 residues pruned to eliminate duplicates Z: 11 26.335 2.186 1.250 0.704 0.900 0.800 CB 1.563 11 residues pruned to eliminate duplicates Z: 11 19.395 2.199 0.870 0.579 0.900 0.700 CB 1.536 11 residues pruned to eliminate duplicates Z: 21 38.289 2.312 0.817 0.716 0.950 0.700 CB 1.764 21 residues pruned to eliminate duplicates Z: 18 32.067 2.177 0.930 0.750 0.941 0.529 CB 1.573 18 residues pruned to eliminate duplicates Z: 22 23.171 2.019 0.794 0.605 0.857 0.571 CA 1.474 22 residues pruned to eliminate duplicates Z: 22 33.581 2.240 0.762 0.664 0.952 0.667 CB 1.675 22 residues pruned to eliminate duplicates Z: 13 24.695 2.056 0.768 0.813 1.000 0.750 CA 1.495 13 residues pruned to eliminate duplicates Z: 14 23.352 1.969 0.834 0.841 0.923 0.769 CA 1.449 14 residues pruned to eliminate duplicates Z: 23 29.746 2.189 0.684 0.639 0.955 0.682 CB 1.582 23 residues pruned to eliminate duplicates Z: 13 29.238 2.084 0.908 0.856 1.000 0.583 CA 1.565 13 residues pruned to eliminate duplicates Z: 22 36.668 2.231 0.907 0.724 0.952 0.810 CB 1.613 22 residues pruned to eliminate duplicates Z: 23 34.095 2.210 0.868 0.682 0.909 0.682 CB 1.638 23 residues pruned to eliminate duplicates Z: 13 25.043 2.063 0.813 0.846 0.917 0.583 CA 1.567 13 residues pruned to eliminate duplicates Z: 13 29.167 2.165 0.991 0.786 1.000 0.583 CB 1.519 13 residues pruned to eliminate duplicates 119 residues left after pruning, divided into chains as follows: A: 119 CC for partial structure against native data = 39.66 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 3 used as input for final density modification = 0.300, Contrast = 0.485, Connect. = 0.725 for dens.mod. cycle 1 = 0.300, Contrast = 0.566, Connect. = 0.758 for dens.mod. cycle 2 = 0.300, Contrast = 0.672, Connect. = 0.787 for dens.mod. cycle 3 = 0.300, Contrast = 0.688, Connect. = 0.791 for dens.mod. cycle 4 = 0.300, Contrast = 0.704, Connect. = 0.794 for dens.mod. cycle 5 = 0.300, Contrast = 0.711, Connect. = 0.796 for dens.mod. cycle 6 = 0.300, Contrast = 0.719, Connect. = 0.798 for dens.mod. cycle 7 = 0.300, Contrast = 0.722, Connect. = 0.798 for dens.mod. cycle 8 = 0.300, Contrast = 0.727, Connect. = 0.800 for dens.mod. cycle 9 = 0.300, Contrast = 0.728, Connect. = 0.800 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 3.95 - 3.11 - 2.70 - 2.45 - 2.27 - 2.13 - 2.02 - 1.93 - 1.85 - 1.76 0.772 0.797 0.730 0.704 0.750 0.776 0.766 0.754 0.730 0.721 0.928 0.948 0.874 0.826 0.874 0.895 0.881 0.869 0.854 0.865 N 1666 1660 1702 1656 1663 1723 1706 1671 1615 1550 Estimated mean FOM = 0.750 Pseudo-free CC = 77.47 % Best trace (cycle 3 with CC 46.54%) was saved as ./1vr8-1.8-parrot-hancs/1vr8-1.8-parrot-hancs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.2 - Setup, data input and phasing 1.8 - FFTs and peak-searches 5.6 - Sphere of influence 0.1 - Rest of density modification 0.0 - Alpha-helix search 373.8 - Tripeptide search 3028.9 - Chain tracing 0.0 - NCS analysis 4.2 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 16:29:51 Total time: 3414.87 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 57.17 Used memory is bytes: 5020784