null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 15:57:36 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: ./2ooj-1.8-parrot-hancs/2ooj-1.8-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./2ooj-1.8-parrot-hancs/2ooj-1.8-parrot-hancs.ins Phases from ./2ooj-1.8-parrot-hancs/2ooj-1.8-parrot-hancs.phi Native data from ./2ooj-1.8-parrot-hancs/2ooj-1.8-parrot-hancs.hkl Listing output to ./2ooj-1.8-parrot-hancs/2ooj-1.8-parrot-hancs.lst Phases output to ./2ooj-1.8-parrot-hancs/2ooj-1.8-parrot-hancs.phs Poly-Ala trace output to ./2ooj-1.8-parrot-hancs/2ooj-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 21 21 21 Allowed origin shift code: 4 24751 Reflections read from file ./2ooj-1.8-parrot-hancs/2ooj-1.8-parrot-hancs.phi 24751 Reflections read from file ./2ooj-1.8-parrot-hancs/2ooj-1.8-parrot-hancs.hkl 24751 Unique data, highest resolution = 1.840 Angstroms Anisotropic scaling: intensities multiplied by 0.000475h^2 -0.000072k^2 -0.000045l^2 +0.000000kl +0.000000hl +0.000000hk 34 Reflections with d > 2.040 and 0 in range 2.040 > d > 1.840 added Density sharpening factor set to 0.99 Fourier grid = 128 x 128 x 44 0.000 <= z <= 0.250 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.700 = 0.300, Contrast = 0.314, Connect. = 0.734 for dens.mod. cycle 1 = 0.300, Contrast = 0.376, Connect. = 0.736 for dens.mod. cycle 2 = 0.300, Contrast = 0.481, Connect. = 0.773 for dens.mod. cycle 3 = 0.300, Contrast = 0.524, Connect. = 0.786 for dens.mod. cycle 4 = 0.300, Contrast = 0.550, Connect. = 0.794 for dens.mod. cycle 5 = 0.300, Contrast = 0.566, Connect. = 0.799 for dens.mod. cycle 6 = 0.300, Contrast = 0.578, Connect. = 0.802 for dens.mod. cycle 7 = 0.300, Contrast = 0.585, Connect. = 0.804 for dens.mod. cycle 8 = 0.300, Contrast = 0.590, Connect. = 0.806 for dens.mod. cycle 9 = 0.300, Contrast = 0.594, Connect. = 0.807 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1278 peaks > 0.5 sigma used to seed fragment search Space for about 304 unique residues taking solvent into account 293 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 25 21.324 2.055 1.056 0.542 0.833 0.542 CB 1.187 B: 8 13.974 2.004 1.126 0.599 0.857 0.714 CB 1.316 9 residues pruned to eliminate duplicates C: 31 21.067 1.952 0.804 0.527 0.867 0.533 CB 1.227 12 residues pruned to eliminate duplicates D: 8 10.217 2.042 0.488 0.518 0.857 0.714 CB 1.456 E: 11 18.437 2.038 0.969 0.558 1.000 0.600 CB 1.373 F: 54 31.172 2.068 0.775 0.479 0.925 0.453 CB 1.290 18 residues pruned to eliminate duplicates G: 18 21.390 1.949 1.121 0.596 0.824 0.647 CB 1.390 H: 22 22.481 2.047 0.896 0.541 0.857 0.571 CB 1.417 22 residues pruned to eliminate duplicates I: 29 21.399 1.952 0.851 0.504 0.857 0.571 CB 1.300 J: 18 14.191 1.922 0.759 0.536 0.824 0.588 CB 1.194 18 residues pruned to eliminate duplicates K: 35 22.939 2.020 0.779 0.480 0.882 0.500 CB 1.267 35 residues pruned to eliminate duplicates L: 8 11.382 1.989 0.973 0.645 0.714 0.714 CA 1.340 8 residues pruned to eliminate duplicates M: 15 9.250 2.067 0.625 0.378 0.786 0.429 CB 1.066 N: 7 15.461 2.087 0.961 0.719 1.000 0.833 CB 1.265 7 residues pruned to eliminate duplicates O: 24 18.085 1.963 0.828 0.452 0.870 0.609 CB 1.269 24 residues pruned to eliminate duplicates P: 14 10.835 1.920 0.645 0.465 0.692 0.538 CA 1.425 14 residues pruned to eliminate duplicates Q: 8 15.692 2.164 1.175 0.486 0.857 0.714 CB 1.491 8 residues pruned to eliminate duplicates R: 22 15.041 1.977 0.836 0.460 0.810 0.619 CB 1.164 22 residues pruned to eliminate duplicates S: 13 12.749 2.069 0.718 0.483 0.917 0.750 CB 1.149 12 residues pruned to eliminate duplicates T: 20 22.326 2.148 0.900 0.527 0.895 0.684 CB 1.365 20 residues pruned to eliminate duplicates U: 11 17.440 2.109 1.110 0.513 0.900 0.500 CB 1.360 11 residues pruned to eliminate duplicates V: 11 14.252 1.842 0.959 0.492 0.800 0.800 CA 1.574 9 residues pruned to eliminate duplicates W: 21 19.086 1.899 0.833 0.504 0.900 0.600 CB 1.357 21 residues pruned to eliminate duplicates X: 19 22.146 2.046 1.319 0.568 0.889 0.667 CB 1.159 13 residues pruned to eliminate duplicates Y: 44 22.910 1.986 0.621 0.450 0.884 0.535 CB 1.293 45 residues pruned to eliminate duplicates Z: 13 7.880 1.711 0.376 0.573 0.917 0.583 CB 0.983 11 residues pruned to eliminate duplicates Z: 21 16.376 2.099 0.952 0.430 0.800 0.500 CB 1.202 16 residues pruned to eliminate duplicates Z: 14 11.579 1.877 0.874 0.606 0.846 0.692 CB 0.976 14 residues pruned to eliminate duplicates Z: 20 9.495 1.884 0.818 0.315 0.737 0.526 CB 1.059 13 residues pruned to eliminate duplicates Z: 28 19.775 2.054 0.669 0.462 0.889 0.593 CB 1.298 21 residues pruned to eliminate duplicates Z: 7 2.953 1.804 0.289 0.292 0.667 0.333 CB 0.981 7 residues pruned to eliminate duplicates Z: 14 19.125 2.112 0.821 0.495 0.923 0.615 CB 1.502 14 residues pruned to eliminate duplicates Z: 24 18.325 1.820 0.722 0.572 0.957 0.652 CB 1.190 Z: 18 13.845 2.041 0.878 0.374 0.765 0.529 CB 1.310 18 residues pruned to eliminate duplicates Z: 10 10.516 1.990 0.506 0.605 0.889 0.667 CB 1.191 10 residues pruned to eliminate duplicates Z: 24 22.499 2.046 1.091 0.542 0.826 0.522 CB 1.274 24 residues pruned to eliminate duplicates Z: 9 9.955 1.844 0.573 0.707 0.875 0.625 CB 1.149 9 residues pruned to eliminate duplicates Z: 21 13.754 2.001 0.695 0.480 0.750 0.500 CB 1.234 21 residues pruned to eliminate duplicates Z: 20 15.353 2.125 0.870 0.383 0.842 0.526 CB 1.193 22 residues pruned to eliminate duplicates Z: 21 15.809 1.876 0.665 0.497 0.950 0.700 CB 1.195 21 residues pruned to eliminate duplicates Z: 38 22.294 1.878 0.616 0.497 0.973 0.622 CB 1.244 35 residues pruned to eliminate duplicates Z: 7 9.833 1.668 0.823 0.628 1.000 0.667 CB 1.170 Z: 20 18.119 2.091 0.538 0.464 0.947 0.474 CB 1.415 20 residues pruned to eliminate duplicates Z: 9 13.096 2.101 0.667 0.704 0.750 0.750 CB 1.464 9 residues pruned to eliminate duplicates Z: 13 5.274 1.642 0.217 0.319 0.750 0.417 CB 1.240 Z: 10 9.560 1.813 0.569 0.562 0.889 0.556 CB 1.186 7 residues pruned to eliminate duplicates Z: 13 12.413 1.771 0.593 0.580 0.833 0.750 C 1.412 Z: 16 12.156 1.864 0.613 0.596 0.867 0.600 CB 1.099 16 residues pruned to eliminate duplicates Z: 7 4.682 1.771 0.473 0.412 0.667 0.500 CA 1.205 Z: 6 2.639 1.719 -0.289 0.461 0.800 0.400 CB 1.255 6 residues pruned to eliminate duplicates Z: 24 17.516 1.950 0.564 0.547 0.957 0.652 CB 1.196 24 residues pruned to eliminate duplicates Z: 24 14.516 1.822 0.585 0.422 0.913 0.652 CB 1.245 13 residues pruned to eliminate duplicates Z: 6 5.850 1.578 0.786 0.613 0.800 0.600 CB 1.042 Z: 29 13.358 2.059 0.560 0.330 0.786 0.429 CB 1.205 29 residues pruned to eliminate duplicates Z: 11 6.623 1.636 0.581 0.334 0.800 0.300 CB 1.214 Z: 54 31.128 2.038 1.066 0.513 0.868 0.698 CB 1.154 53 residues pruned to eliminate duplicates Z: 16 8.887 1.670 0.888 0.348 0.800 0.467 CB 1.073 16 residues pruned to eliminate duplicates Z: 22 16.549 1.953 0.675 0.472 0.810 0.571 CB 1.402 23 residues pruned to eliminate duplicates Z: 18 24.757 2.076 1.063 0.657 1.000 0.588 CB 1.212 18 residues pruned to eliminate duplicates Z: 25 11.939 1.931 0.559 0.266 0.833 0.458 CB 1.268 25 residues pruned to eliminate duplicates Z: 20 17.881 1.965 1.036 0.466 0.789 0.474 CB 1.345 20 residues pruned to eliminate duplicates Z: 24 21.363 1.863 0.775 0.599 0.957 0.739 CB 1.281 24 residues pruned to eliminate duplicates Z: 41 22.746 2.076 0.705 0.433 0.925 0.575 CB 1.178 41 residues pruned to eliminate duplicates Z: 14 16.872 1.974 0.733 0.617 0.846 0.462 CB 1.447 18 residues pruned to eliminate duplicates Z: 8 14.242 2.067 0.606 0.556 1.000 0.714 CB 1.536 8 residues pruned to eliminate duplicates Z: 20 17.621 2.007 0.649 0.439 0.947 0.632 CB 1.373 20 residues pruned to eliminate duplicates Z: 38 26.819 2.105 0.864 0.551 0.865 0.595 CB 1.236 38 residues pruned to eliminate duplicates Z: 8 5.140 1.615 0.003 0.578 0.857 0.857 CB 1.298 Z: 6 3.527 1.630 -0.330 0.683 1.000 1.000 CB 1.221 6 residues pruned to eliminate duplicates Z: 17 14.887 1.931 0.669 0.490 0.812 0.688 CB 1.436 17 residues pruned to eliminate duplicates Z: 26 15.370 1.865 0.707 0.425 0.760 0.480 CB 1.373 26 residues pruned to eliminate duplicates Z: 12 12.164 1.970 1.117 0.405 0.727 0.545 CB 1.336 12 residues pruned to eliminate duplicates Z: 17 16.373 1.837 0.948 0.579 0.875 0.688 CB 1.211 17 residues pruned to eliminate duplicates Z: 20 14.810 1.958 0.695 0.488 0.895 0.579 CB 1.158 20 residues pruned to eliminate duplicates Z: 8 9.779 1.547 0.796 0.659 1.000 0.714 N 1.148 16 residues pruned to eliminate duplicates Z: 6 8.190 1.783 0.756 0.568 0.800 0.600 N 1.368 6 residues pruned to eliminate duplicates Z: 22 20.671 2.017 0.606 0.560 1.000 0.714 CB 1.314 22 residues pruned to eliminate duplicates Z: 11 6.968 1.617 0.774 0.336 0.700 0.500 CA 1.312 11 residues pruned to eliminate duplicates Z: 21 15.041 1.828 0.555 0.428 1.000 0.550 CB 1.275 22 residues pruned to eliminate duplicates Z: 16 7.766 1.701 0.824 0.263 0.800 0.333 CB 1.059 13 residues pruned to eliminate duplicates Z: 6 12.502 1.865 0.902 0.893 1.000 1.000 CB 1.132 4 residues pruned to eliminate duplicates Z: 7 5.931 1.926 0.638 0.649 1.000 0.667 CB 0.668 7 residues pruned to eliminate duplicates Z: 13 11.298 1.734 0.737 0.597 0.833 0.667 CB 1.184 13 residues pruned to eliminate duplicates Z: 13 18.339 2.046 1.071 0.657 0.917 0.750 CB 1.177 13 residues pruned to eliminate duplicates Z: 11 7.429 1.714 0.500 0.388 0.800 0.500 CB 1.286 11 residues pruned to eliminate duplicates Z: 8 7.742 1.975 0.436 0.728 0.857 0.857 CB 0.980 8 residues pruned to eliminate duplicates Z: 23 11.157 1.923 0.501 0.336 0.773 0.636 CB 1.276 23 residues pruned to eliminate duplicates Z: 6 3.439 1.654 -0.198 0.651 1.000 0.800 CB 1.008 Z: 23 19.533 1.863 0.745 0.571 1.000 0.909 CB 1.196 23 residues pruned to eliminate duplicates Z: 15 16.098 1.893 0.925 0.552 0.929 0.643 CB 1.209 15 residues pruned to eliminate duplicates Z: 11 11.195 1.937 0.665 0.619 0.800 0.500 CB 1.227 14 residues pruned to eliminate duplicates Z: 6 13.396 1.846 0.962 0.756 1.000 0.800 N 1.317 6 residues pruned to eliminate duplicates Z: 34 19.791 2.011 0.662 0.490 0.848 0.576 CB 1.228 34 residues pruned to eliminate duplicates Z: 10 13.540 1.903 1.204 0.629 0.778 0.667 CB 1.225 10 residues pruned to eliminate duplicates Z: 10 13.632 1.753 0.910 0.611 0.889 0.667 CA 1.373 10 residues pruned to eliminate duplicates Z: 23 17.863 1.841 0.617 0.538 1.000 0.818 CB 1.233 23 residues pruned to eliminate duplicates Z: 32 15.375 1.933 0.414 0.399 0.903 0.387 CB 1.245 38 residues pruned to eliminate duplicates Z: 10 9.638 1.631 0.936 0.497 0.889 0.667 N 1.149 10 residues pruned to eliminate duplicates Z: 8 6.754 1.646 0.873 0.575 0.714 0.714 CA 1.078 8 residues pruned to eliminate duplicates Z: 14 10.050 1.779 0.566 0.475 0.923 0.846 CB 1.111 14 residues pruned to eliminate duplicates Z: 8 9.675 1.901 1.030 0.630 0.714 0.714 CB 1.174 8 residues pruned to eliminate duplicates Z: 12 17.608 1.858 0.821 0.596 1.000 0.636 CB 1.432 12 residues pruned to eliminate duplicates Z: 32 20.306 1.922 1.053 0.502 0.839 0.548 CB 1.100 32 residues pruned to eliminate duplicates Z: 7 4.203 1.670 -0.179 0.755 1.000 0.833 CB 0.998 Z: 19 20.019 2.008 0.866 0.519 0.944 0.611 CB 1.308 19 residues pruned to eliminate duplicates 6 1.554 1.755 -0.068 0.556 0.800 0.600 CB 0.503 ? Z: 28 11.612 1.856 0.306 0.451 0.815 0.370 CB 1.190 28 residues pruned to eliminate duplicates Z: 15 8.228 1.673 0.629 0.472 0.786 0.643 CB 1.056 Z: 12 13.393 1.978 1.048 0.525 0.818 0.545 CB 1.189 12 residues pruned to eliminate duplicates Z: 6 4.057 1.640 0.173 0.767 1.000 0.800 CB 0.744 Z: 25 17.326 1.835 0.764 0.460 0.875 0.583 CB 1.301 25 residues pruned to eliminate duplicates Z: 23 13.827 1.731 0.727 0.537 0.909 0.682 CB 1.046 23 residues pruned to eliminate duplicates Z: 9 16.608 2.067 1.038 0.697 0.875 0.750 CA 1.331 9 residues pruned to eliminate duplicates Z: 28 15.364 1.857 0.444 0.491 0.889 0.630 CB 1.251 28 residues pruned to eliminate duplicates Z: 27 16.487 1.916 0.696 0.422 0.808 0.538 CB 1.335 27 residues pruned to eliminate duplicates Z: 12 15.038 1.753 0.775 0.666 0.909 0.727 CB 1.374 12 residues pruned to eliminate duplicates Z: 21 16.969 1.929 0.875 0.405 0.900 0.650 CB 1.287 21 residues pruned to eliminate duplicates Z: 28 11.611 2.023 0.534 0.284 0.778 0.444 CB 1.181 28 residues pruned to eliminate duplicates Z: 22 13.479 1.890 0.806 0.397 0.810 0.667 CB 1.186 22 residues pruned to eliminate duplicates Z: 19 18.718 1.864 0.897 0.592 0.889 0.556 CB 1.285 19 residues pruned to eliminate duplicates Z: 22 20.102 1.900 0.798 0.518 1.000 0.714 CB 1.261 22 residues pruned to eliminate duplicates Z: 7 3.372 1.686 0.050 0.400 0.833 0.333 CB 1.037 Z: 24 14.892 1.806 0.664 0.503 0.870 0.696 CB 1.185 24 residues pruned to eliminate duplicates Z: 30 15.761 1.971 0.485 0.434 0.862 0.483 CB 1.241 30 residues pruned to eliminate duplicates Z: 23 16.877 1.807 0.757 0.473 0.955 0.682 CB 1.220 23 residues pruned to eliminate duplicates Z: 11 13.821 1.869 0.593 0.560 1.000 0.600 CA 1.385 11 residues pruned to eliminate duplicates Z: 6 12.188 1.780 0.657 0.758 1.000 1.000 CB 1.469 6 residues pruned to eliminate duplicates Z: 27 15.579 1.858 0.672 0.551 0.769 0.615 CB 1.216 27 residues pruned to eliminate duplicates Z: 6 3.025 1.612 0.419 0.426 0.600 0.400 CA 1.064 5 residues pruned to eliminate duplicates Z: 10 6.407 1.631 0.434 0.544 0.778 0.556 CB 1.125 Z: 14 5.840 1.694 0.685 0.558 0.692 0.462 CB 0.775 14 residues pruned to eliminate duplicates Z: 21 11.865 2.030 0.582 0.338 0.800 0.450 CB 1.232 21 residues pruned to eliminate duplicates Z: 15 9.655 1.668 0.715 0.373 0.714 0.500 CA 1.446 15 residues pruned to eliminate duplicates Z: 7 6.052 1.722 0.292 0.535 0.833 0.500 CB 1.286 5 residues pruned to eliminate duplicates Z: 6 7.515 1.728 0.818 0.641 0.800 0.600 CA 1.172 6 residues pruned to eliminate duplicates Z: 20 13.398 1.769 0.558 0.464 0.895 0.474 CB 1.294 20 residues pruned to eliminate duplicates Z: 22 18.306 1.881 0.760 0.516 1.000 0.762 CB 1.188 22 residues pruned to eliminate duplicates Z: 11 11.103 1.842 1.075 0.601 0.800 0.600 CB 1.043 11 residues pruned to eliminate duplicates Z: 8 5.061 1.771 0.171 0.454 0.714 0.571 O 1.352 8 residues pruned to eliminate duplicates Z: 8 7.688 1.647 0.227 0.588 1.000 0.714 CA 1.322 9 residues pruned to eliminate duplicates Z: 11 11.443 1.957 0.334 0.408 1.000 0.500 CA 1.527 11 residues pruned to eliminate duplicates Z: 8 7.094 1.797 -0.013 0.554 1.000 0.571 CB 1.435 10 residues pruned to eliminate duplicates Z: 8 4.170 1.728 0.219 0.377 0.714 0.571 CA 1.194 8 residues pruned to eliminate duplicates Z: 20 10.249 1.990 0.678 0.405 0.684 0.579 CB 1.137 20 residues pruned to eliminate duplicates Z: 6 2.855 1.640 0.161 0.357 0.600 0.400 O 1.303 6 residues pruned to eliminate duplicates Z: 39 17.496 1.779 0.557 0.487 0.947 0.500 CB 1.096 38 residues pruned to eliminate duplicates Z: 15 13.167 1.575 0.706 0.666 0.929 0.786 N 1.210 15 residues pruned to eliminate duplicates Z: 6 4.943 1.721 0.368 0.482 0.800 0.800 CB 1.196 6 residues pruned to eliminate duplicates Z: 10 11.488 1.706 0.866 0.452 1.000 0.444 CA 1.263 10 residues pruned to eliminate duplicates Z: 13 14.998 1.929 0.877 0.416 0.833 0.583 CA 1.567 13 residues pruned to eliminate duplicates Z: 7 5.364 1.623 0.646 0.695 0.833 0.833 CB 0.823 7 residues pruned to eliminate duplicates Z: 8 6.142 1.956 0.597 0.561 0.714 0.429 CA 0.981 8 residues pruned to eliminate duplicates Z: 15 17.760 1.969 0.719 0.539 0.929 0.643 CB 1.455 15 residues pruned to eliminate duplicates Z: 20 11.000 1.852 0.698 0.495 0.842 0.526 CB 0.957 20 residues pruned to eliminate duplicates Z: 6 3.885 1.622 -0.101 0.579 0.800 0.600 CB 1.379 Z: 8 6.038 1.510 0.583 0.495 0.857 0.714 CA 1.119 8 residues pruned to eliminate duplicates Z: 18 13.121 1.902 0.572 0.449 0.882 0.412 CB 1.271 Z: 11 9.329 1.901 0.367 0.674 0.900 0.700 CB 1.074 11 residues pruned to eliminate duplicates Z: 11 9.175 1.806 0.143 0.674 0.900 0.500 CB 1.331 Z: 18 7.127 1.907 0.236 0.468 0.706 0.529 CB 1.074 18 residues pruned to eliminate duplicates Z: 7 8.718 1.784 0.542 0.547 1.000 0.833 CB 1.235 7 residues pruned to eliminate duplicates Z: 11 10.605 1.865 0.723 0.478 0.900 0.400 CB 1.185 11 residues pruned to eliminate duplicates Z: 11 6.862 1.693 0.702 0.368 0.600 0.400 N 1.447 11 residues pruned to eliminate duplicates Z: 17 17.783 1.882 0.734 0.604 1.000 0.812 CB 1.234 18 residues pruned to eliminate duplicates Z: 22 16.261 1.725 0.607 0.594 1.000 0.524 CB 1.169 22 residues pruned to eliminate duplicates Z: 6 2.702 1.492 0.011 0.478 0.800 0.400 O 1.024 Z: 6 2.289 1.454 -0.219 0.603 0.800 0.600 N 1.021 6 residues pruned to eliminate duplicates Z: 7 8.392 1.867 0.662 0.536 0.833 0.167 CA 1.279 7 residues pruned to eliminate duplicates Z: 8 13.143 1.780 0.959 0.620 1.000 0.857 CB 1.272 7 residues pruned to eliminate duplicates Z: 23 18.038 1.852 0.570 0.567 1.000 0.773 CB 1.239 23 residues pruned to eliminate duplicates Z: 12 9.809 1.708 0.435 0.479 1.000 0.636 N 1.233 Z: 24 13.690 1.752 0.473 0.479 0.957 0.609 CB 1.182 24 residues pruned to eliminate duplicates Z: 10 3.246 1.514 0.348 0.408 0.667 0.333 N 0.876 Z: 10 4.965 1.488 0.462 0.304 0.889 0.444 N 1.064 Z: 8 3.927 1.655 -0.039 0.410 1.000 0.286 CB 1.026 8 residues pruned to eliminate duplicates Z: 13 7.423 1.646 0.686 0.430 0.750 0.500 CB 1.108 9 residues pruned to eliminate duplicates Z: 17 7.917 1.487 0.610 0.364 0.750 0.438 O 1.275 17 residues pruned to eliminate duplicates Z: 7 5.851 1.711 0.299 0.432 0.833 0.667 CB 1.384 7 residues pruned to eliminate duplicates Z: 32 18.513 1.893 0.666 0.537 0.935 0.806 CB 1.087 32 residues pruned to eliminate duplicates Z: 30 14.348 1.986 0.417 0.370 0.862 0.345 CB 1.262 30 residues pruned to eliminate duplicates Z: 15 11.551 1.779 0.526 0.654 0.857 0.714 CB 1.149 15 residues pruned to eliminate duplicates Z: 21 16.737 1.774 0.613 0.566 1.000 0.650 CB 1.226 21 residues pruned to eliminate duplicates Z: 6 5.655 1.618 0.587 0.658 1.000 0.800 CB 0.850 3 residues pruned to eliminate duplicates Z: 7 19.374 1.972 1.023 0.818 1.000 1.000 CA 1.504 7 residues pruned to eliminate duplicates Z: 10 3.679 1.487 -0.049 0.488 0.889 0.778 CB 0.987 10 residues pruned to eliminate duplicates Z: 9 4.400 1.668 0.066 0.490 0.750 0.500 O 1.178 9 residues pruned to eliminate duplicates Z: 19 11.678 1.899 0.747 0.385 0.778 0.611 CB 1.205 19 residues pruned to eliminate duplicates Z: 19 9.342 1.971 0.689 0.213 0.778 0.389 CB 1.192 19 residues pruned to eliminate duplicates Z: 15 18.040 2.088 0.911 0.496 0.857 0.500 CB 1.416 15 residues pruned to eliminate duplicates Z: 22 13.182 1.787 0.527 0.523 0.857 0.619 CB 1.203 22 residues pruned to eliminate duplicates Z: 10 7.829 1.817 0.743 0.333 0.778 0.333 CB 1.271 10 residues pruned to eliminate duplicates Z: 6 2.230 1.356 -0.018 0.579 0.800 0.600 CB 0.867 Z: 6 6.890 1.679 0.599 0.637 0.800 0.800 CB 1.262 Z: 14 6.616 1.635 0.683 0.398 0.846 0.692 CB 0.878 14 residues pruned to eliminate duplicates Z: 7 4.817 1.723 0.421 0.612 1.000 0.667 CB 0.722 7 residues pruned to eliminate duplicates Z: 7 2.562 1.480 0.213 0.548 1.000 0.833 CB 0.556 Z: 8 3.384 1.640 0.374 0.244 0.714 0.714 CB 1.068 8 residues pruned to eliminate duplicates Z: 7 5.032 1.622 -0.129 0.670 1.000 0.667 O 1.244 6 residues pruned to eliminate duplicates Z: 6 2.667 1.422 0.746 0.485 0.600 0.600 C 0.813 Z: 10 16.358 1.921 0.869 0.781 0.889 0.889 CB 1.333 10 residues pruned to eliminate duplicates Z: 27 13.695 1.863 0.533 0.466 0.846 0.500 CB 1.151 41 residues pruned to eliminate duplicates Z: 23 16.717 1.859 0.738 0.496 1.000 0.727 CB 1.108 23 residues pruned to eliminate duplicates Z: 26 20.036 1.877 0.902 0.511 0.880 0.680 CB 1.262 44 residues pruned to eliminate duplicates Z: 15 17.749 1.973 1.255 0.523 0.857 0.571 CB 1.217 15 residues pruned to eliminate duplicates Z: 21 16.381 2.050 0.664 0.417 0.850 0.550 CB 1.379 21 residues pruned to eliminate duplicates Z: 10 7.080 1.853 0.298 0.569 0.778 0.444 CB 1.180 10 residues pruned to eliminate duplicates Z: 7 16.415 1.771 0.927 0.788 1.000 1.000 CA 1.524 7 residues pruned to eliminate duplicates Z: 7 9.234 2.101 0.438 0.541 1.000 0.667 CB 1.199 7 residues pruned to eliminate duplicates Z: 7 5.514 1.853 0.058 0.604 0.833 0.667 CB 1.248 7 residues pruned to eliminate duplicates Z: 15 11.260 1.871 0.605 0.409 0.857 0.500 CB 1.286 15 residues pruned to eliminate duplicates Z: 12 16.422 1.886 0.864 0.609 0.909 0.727 CB 1.397 12 residues pruned to eliminate duplicates 244 residues left after pruning, divided into chains as follows: A: 34 B: 93 C: 6 D: 86 E: 25 CC for partial structure against native data = 42.76 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.414, Connect. = 0.753 for dens.mod. cycle 1 = 0.300, Contrast = 0.480, Connect. = 0.780 for dens.mod. cycle 2 = 0.300, Contrast = 0.568, Connect. = 0.803 for dens.mod. cycle 3 = 0.300, Contrast = 0.578, Connect. = 0.805 for dens.mod. cycle 4 = 0.300, Contrast = 0.589, Connect. = 0.807 for dens.mod. cycle 5 = 0.300, Contrast = 0.594, Connect. = 0.808 for dens.mod. cycle 6 = 0.300, Contrast = 0.599, Connect. = 0.809 for dens.mod. cycle 7 = 0.300, Contrast = 0.601, Connect. = 0.810 for dens.mod. cycle 8 = 0.300, Contrast = 0.604, Connect. = 0.811 for dens.mod. cycle 9 = 0.300, Contrast = 0.605, Connect. = 0.811 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1220 peaks > 0.5 sigma used to seed fragment search Space for about 304 unique residues taking solvent into account 296 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 28 30.668 2.205 1.073 0.599 0.815 0.556 CB 1.442 B: 27 31.234 2.214 1.100 0.594 0.846 0.538 CB 1.423 27 residues pruned to eliminate duplicates C: 16 17.396 2.033 0.879 0.609 0.800 0.667 CB 1.325 14 residues pruned to eliminate duplicates D: 87 34.921 2.073 0.851 0.432 0.826 0.570 CB 1.275 E: 82 32.641 2.130 0.680 0.415 0.852 0.506 CB 1.299 83 residues pruned to eliminate duplicates F: 38 27.497 2.231 0.737 0.473 0.919 0.676 CB 1.304 26 residues pruned to eliminate duplicates G: 24 26.968 2.146 1.094 0.535 0.826 0.522 CB 1.464 26 residues pruned to eliminate duplicates H: 23 29.526 2.225 0.989 0.521 0.909 0.545 CB 1.533 23 residues pruned to eliminate duplicates I: 38 29.800 2.207 0.902 0.472 0.919 0.595 CB 1.307 38 residues pruned to eliminate duplicates J: 10 12.288 2.056 0.770 0.615 0.778 0.667 CB 1.298 K: 12 12.158 1.958 0.704 0.481 0.909 0.727 CB 1.232 L: 46 31.502 2.190 0.715 0.486 0.889 0.578 CB 1.427 39 residues pruned to eliminate duplicates M: 10 7.170 1.820 0.717 0.265 0.667 0.444 O 1.500 10 residues pruned to eliminate duplicates N: 21 19.732 2.027 0.939 0.518 0.900 0.650 CB 1.225 21 residues pruned to eliminate duplicates O: 9 12.543 2.024 0.974 0.574 0.750 0.625 CB 1.378 9 residues pruned to eliminate duplicates P: 26 21.990 2.061 0.788 0.498 0.840 0.480 CB 1.423 23 residues pruned to eliminate duplicates Q: 13 14.462 2.122 1.074 0.546 0.750 0.750 CB 1.209 13 residues pruned to eliminate duplicates R: 23 22.947 2.018 0.793 0.576 1.000 0.727 CB 1.257 S: 41 29.357 2.062 0.937 0.516 0.850 0.525 CB 1.346 41 residues pruned to eliminate duplicates T: 9 9.059 1.826 0.561 0.576 0.750 0.500 CB 1.393 9 residues pruned to eliminate duplicates U: 12 14.447 2.200 0.717 0.403 0.818 0.636 CB 1.560 12 residues pruned to eliminate duplicates V: 12 19.447 2.179 1.061 0.672 0.909 0.727 CB 1.225 12 residues pruned to eliminate duplicates W: 13 22.761 2.199 1.025 0.625 0.917 0.583 CB 1.430 13 residues pruned to eliminate duplicates X: 8 12.797 1.945 1.074 0.588 0.714 0.714 CB 1.543 Y: 34 17.890 1.978 0.627 0.456 0.818 0.485 CB 1.237 7 residues pruned to eliminate duplicates Z: 32 25.975 2.105 0.750 0.443 0.903 0.581 CB 1.487 32 residues pruned to eliminate duplicates Z: 55 31.746 2.029 0.769 0.527 0.907 0.704 CB 1.292 20 residues pruned to eliminate duplicates Z: 14 25.135 2.095 1.284 0.680 0.923 0.692 CB 1.338 14 residues pruned to eliminate duplicates Z: 18 15.037 1.896 0.596 0.554 0.824 0.706 CB 1.388 18 residues pruned to eliminate duplicates Z: 21 16.894 1.942 0.700 0.604 0.800 0.600 CB 1.296 21 residues pruned to eliminate duplicates Z: 23 17.845 1.954 0.588 0.515 0.864 0.591 CB 1.398 23 residues pruned to eliminate duplicates Z: 9 12.104 1.943 0.553 0.611 0.875 0.500 CB 1.459 9 residues pruned to eliminate duplicates Z: 20 22.428 2.170 0.749 0.555 0.895 0.737 CB 1.437 20 residues pruned to eliminate duplicates Z: 20 27.544 2.163 0.874 0.567 1.000 0.579 CB 1.461 19 residues pruned to eliminate duplicates Z: 55 25.783 1.989 0.586 0.465 0.926 0.574 CB 1.246 43 residues pruned to eliminate duplicates Z: 25 23.607 2.061 0.986 0.529 0.833 0.750 CB 1.373 25 residues pruned to eliminate duplicates Z: 37 27.478 2.229 0.828 0.465 0.861 0.583 CB 1.353 37 residues pruned to eliminate duplicates Z: 28 20.229 2.085 0.736 0.501 0.815 0.444 CB 1.319 28 residues pruned to eliminate duplicates Z: 35 19.321 1.965 0.504 0.442 0.941 0.647 CB 1.264 35 residues pruned to eliminate duplicates Z: 21 20.307 2.120 0.824 0.522 0.800 0.650 CB 1.436 21 residues pruned to eliminate duplicates Z: 15 7.036 2.035 0.579 0.279 0.786 0.429 CB 0.956 15 residues pruned to eliminate duplicates Z: 42 31.773 2.122 0.965 0.499 0.878 0.537 CB 1.356 42 residues pruned to eliminate duplicates Z: 27 26.628 2.164 1.120 0.555 0.846 0.538 CB 1.275 27 residues pruned to eliminate duplicates Z: 57 28.724 2.063 0.603 0.431 0.929 0.661 CB 1.343 60 residues pruned to eliminate duplicates Z: 29 18.319 2.177 0.916 0.383 0.714 0.607 CB 1.316 29 residues pruned to eliminate duplicates Z: 28 25.712 2.150 0.830 0.513 0.852 0.593 CB 1.458 28 residues pruned to eliminate duplicates Z: 9 6.207 1.688 -0.096 0.684 0.875 0.750 CB 1.387 Z: 20 19.514 1.994 1.083 0.627 0.895 0.684 CB 1.068 20 residues pruned to eliminate duplicates Z: 23 22.409 2.076 0.847 0.569 0.909 0.591 CB 1.282 23 residues pruned to eliminate duplicates Z: 22 22.204 2.071 0.648 0.545 1.000 0.810 CB 1.359 22 residues pruned to eliminate duplicates Z: 45 31.452 2.229 0.823 0.462 0.886 0.614 CB 1.369 45 residues pruned to eliminate duplicates Z: 27 15.643 1.953 0.455 0.548 0.885 0.692 CB 1.164 27 residues pruned to eliminate duplicates Z: 9 4.025 1.531 1.077 0.321 0.500 0.375 CA 1.091 9 residues pruned to eliminate duplicates Z: 7 6.563 1.845 0.111 0.585 0.833 0.667 CB 1.446 Z: 11 13.503 1.976 0.928 0.593 0.800 0.700 CA 1.282 11 residues pruned to eliminate duplicates Z: 8 6.735 1.532 0.535 0.382 1.000 0.429 N 1.228 7 residues pruned to eliminate duplicates Z: 23 26.373 2.132 0.804 0.536 0.909 0.545 CB 1.552 23 residues pruned to eliminate duplicates Z: 73 36.293 2.027 0.788 0.536 0.917 0.611 CB 1.242 56 residues pruned to eliminate duplicates Z: 51 27.799 2.083 0.588 0.475 0.940 0.580 CB 1.297 51 residues pruned to eliminate duplicates Z: 16 21.001 2.126 1.050 0.538 0.867 0.600 CB 1.382 15 residues pruned to eliminate duplicates Z: 22 11.968 1.869 0.529 0.457 0.857 0.619 CB 1.114 21 residues pruned to eliminate duplicates Z: 15 17.703 2.054 0.555 0.602 0.929 0.571 CB 1.448 15 residues pruned to eliminate duplicates Z: 24 20.479 1.970 0.749 0.533 0.957 0.739 CB 1.255 24 residues pruned to eliminate duplicates Z: 23 20.282 2.033 0.571 0.505 1.000 0.682 CB 1.347 23 residues pruned to eliminate duplicates Z: 23 18.600 2.014 0.737 0.505 0.909 0.682 CB 1.240 23 residues pruned to eliminate duplicates Z: 34 20.310 1.950 0.655 0.511 0.879 0.697 CB 1.233 10 residues pruned to eliminate duplicates Z: 12 12.332 1.865 0.560 0.448 0.818 0.455 CA 1.647 12 residues pruned to eliminate duplicates Z: 6 2.364 1.789 -0.119 0.460 0.600 0.400 CB 1.165 6 residues pruned to eliminate duplicates Z: 23 18.992 2.050 0.823 0.442 0.818 0.545 CB 1.407 23 residues pruned to eliminate duplicates Z: 22 19.502 2.023 0.820 0.472 0.905 0.667 CB 1.314 22 residues pruned to eliminate duplicates Z: 40 24.684 2.005 0.754 0.456 0.897 0.590 CB 1.310 34 residues pruned to eliminate duplicates Z: 28 9.351 1.861 0.502 0.332 0.741 0.481 CB 1.044 31 residues pruned to eliminate duplicates Z: 24 20.920 2.127 0.782 0.511 0.783 0.696 CB 1.455 24 residues pruned to eliminate duplicates Z: 22 20.273 2.072 0.819 0.562 0.905 0.571 CB 1.222 22 residues pruned to eliminate duplicates Z: 71 31.886 2.090 0.833 0.399 0.814 0.486 CB 1.358 71 residues pruned to eliminate duplicates Z: 28 18.118 1.884 0.679 0.511 0.889 0.741 CB 1.227 28 residues pruned to eliminate duplicates Z: 10 6.493 1.739 0.064 0.565 0.778 0.444 CB 1.412 7 residues pruned to eliminate duplicates Z: 31 13.970 1.865 0.559 0.437 0.833 0.567 CB 1.124 31 residues pruned to eliminate duplicates Z: 24 17.971 1.960 0.758 0.472 1.000 0.652 CB 1.119 24 residues pruned to eliminate duplicates Z: 13 16.852 2.101 1.037 0.535 0.833 0.500 CB 1.318 13 residues pruned to eliminate duplicates Z: 9 8.942 1.751 0.626 0.355 0.875 0.625 C 1.484 9 residues pruned to eliminate duplicates Z: 24 19.503 1.918 0.705 0.541 0.957 0.696 CB 1.249 24 residues pruned to eliminate duplicates Z: 28 15.777 1.921 0.607 0.475 0.889 0.704 CB 1.136 28 residues pruned to eliminate duplicates Z: 23 16.685 2.013 0.610 0.474 0.909 0.682 CB 1.239 24 residues pruned to eliminate duplicates Z: 45 23.633 2.037 0.644 0.474 0.909 0.568 CB 1.201 45 residues pruned to eliminate duplicates Z: 22 10.310 1.908 0.494 0.391 0.810 0.524 CB 1.094 22 residues pruned to eliminate duplicates Z: 33 33.195 2.105 0.958 0.546 0.938 0.656 CB 1.453 34 residues pruned to eliminate duplicates Z: 11 17.751 1.988 0.933 0.669 1.000 0.900 CB 1.249 11 residues pruned to eliminate duplicates Z: 41 23.125 2.021 0.537 0.505 0.900 0.525 CB 1.301 51 residues pruned to eliminate duplicates Z: 25 11.131 1.901 0.313 0.388 0.917 0.542 CB 1.118 25 residues pruned to eliminate duplicates Z: 9 5.254 1.687 0.049 0.414 0.875 0.625 CB 1.313 Z: 23 18.261 1.988 0.611 0.486 0.955 0.682 CB 1.291 23 residues pruned to eliminate duplicates Z: 35 17.932 1.902 0.466 0.473 0.912 0.559 CB 1.243 35 residues pruned to eliminate duplicates Z: 16 14.441 1.998 0.628 0.461 0.867 0.467 CB 1.377 16 residues pruned to eliminate duplicates Z: 39 27.097 2.064 0.783 0.512 0.921 0.763 CB 1.282 39 residues pruned to eliminate duplicates Z: 11 4.715 1.672 0.048 0.603 0.700 0.400 CB 1.102 8 residues pruned to eliminate duplicates Z: 17 9.647 1.716 0.635 0.391 0.812 0.438 CB 1.187 17 residues pruned to eliminate duplicates Z: 6 7.882 1.675 0.907 0.476 0.800 0.800 N 1.414 Z: 21 11.309 1.953 0.516 0.356 0.850 0.500 CB 1.174 21 residues pruned to eliminate duplicates Z: 49 26.751 2.134 0.690 0.425 0.917 0.521 CB 1.262 49 residues pruned to eliminate duplicates Z: 48 28.206 2.078 0.733 0.513 0.830 0.553 CB 1.360 31 residues pruned to eliminate duplicates Z: 14 16.604 2.051 1.046 0.457 0.692 0.538 CA 1.656 14 residues pruned to eliminate duplicates Z: 38 20.063 1.936 0.734 0.477 0.838 0.514 CB 1.201 38 residues pruned to eliminate duplicates Z: 39 24.162 2.031 0.694 0.519 0.868 0.658 CB 1.287 39 residues pruned to eliminate duplicates Z: 66 28.282 2.030 0.765 0.429 0.892 0.631 CB 1.181 66 residues pruned to eliminate duplicates Z: 10 16.300 1.991 0.733 0.500 1.000 0.667 CB 1.575 10 residues pruned to eliminate duplicates Z: 9 7.484 1.668 0.630 0.429 0.875 0.750 CB 1.197 9 residues pruned to eliminate duplicates Z: 37 25.752 2.205 0.764 0.458 0.861 0.611 CB 1.338 37 residues pruned to eliminate duplicates Z: 6 5.370 1.794 0.681 0.681 1.000 1.000 CB 0.674 6 residues pruned to eliminate duplicates Z: 18 11.058 1.949 0.236 0.456 1.000 0.647 CB 1.164 18 residues pruned to eliminate duplicates Z: 20 11.575 1.955 0.535 0.398 0.789 0.632 CB 1.248 20 residues pruned to eliminate duplicates Z: 35 19.435 1.970 0.642 0.479 0.941 0.618 CB 1.118 35 residues pruned to eliminate duplicates Z: 9 9.335 1.777 0.759 0.689 0.875 0.750 N 1.015 Z: 20 13.036 1.904 0.610 0.404 0.895 0.632 CB 1.206 20 residues pruned to eliminate duplicates Z: 6 9.639 1.561 1.141 0.651 1.000 1.000 O 1.121 Z: 20 17.193 1.934 0.780 0.556 0.789 0.632 CB 1.373 20 residues pruned to eliminate duplicates Z: 11 6.809 1.663 0.108 0.487 0.900 0.400 N 1.316 Z: 19 19.325 2.029 0.628 0.541 1.000 0.667 CB 1.325 19 residues pruned to eliminate duplicates Z: 20 16.010 1.934 0.618 0.512 0.895 0.737 CB 1.296 20 residues pruned to eliminate duplicates Z: 59 22.870 1.891 0.618 0.455 0.914 0.569 CB 1.124 59 residues pruned to eliminate duplicates Z: 25 18.646 1.930 0.633 0.499 1.000 0.833 CB 1.209 25 residues pruned to eliminate duplicates Z: 34 16.200 1.913 0.661 0.409 0.758 0.455 CB 1.288 34 residues pruned to eliminate duplicates Z: 6 6.635 1.843 0.689 0.584 0.800 0.600 CA 1.099 6 residues pruned to eliminate duplicates Z: 21 15.042 1.949 0.734 0.454 0.750 0.450 CB 1.392 21 residues pruned to eliminate duplicates 9 1.769 1.378 0.314 0.293 0.625 0.375 CB 0.698 ? Z: 9 4.240 1.595 0.655 0.452 0.750 0.625 CB 0.795 8 residues pruned to eliminate duplicates Z: 14 12.516 1.915 0.683 0.573 0.846 0.615 CB 1.186 14 residues pruned to eliminate duplicates Z: 33 19.313 1.961 0.562 0.490 0.906 0.750 CB 1.242 33 residues pruned to eliminate duplicates Z: 29 21.587 2.050 0.960 0.454 0.821 0.464 CB 1.296 20 residues pruned to eliminate duplicates Z: 16 11.025 2.082 0.763 0.478 0.733 0.667 CB 1.081 16 residues pruned to eliminate duplicates Z: 43 24.300 2.123 0.611 0.504 0.881 0.571 CB 1.239 43 residues pruned to eliminate duplicates Z: 6 6.265 1.579 0.857 0.504 0.800 0.600 O 1.189 6 residues pruned to eliminate duplicates Z: 6 3.019 1.695 0.073 0.561 0.800 0.600 CB 0.874 Z: 6 5.017 1.498 0.485 0.737 1.000 0.600 CB 0.815 6 residues pruned to eliminate duplicates Z: 23 17.702 2.078 0.733 0.461 0.864 0.455 CB 1.262 23 residues pruned to eliminate duplicates Z: 34 28.527 2.086 0.805 0.552 0.909 0.697 CB 1.379 34 residues pruned to eliminate duplicates Z: 24 21.102 1.990 0.683 0.536 0.957 0.826 CB 1.327 24 residues pruned to eliminate duplicates Z: 9 6.538 1.673 0.731 0.461 0.875 0.500 N 0.949 7 residues pruned to eliminate duplicates Z: 19 25.905 2.155 0.907 0.677 0.944 0.556 CB 1.337 19 residues pruned to eliminate duplicates Z: 7 10.326 1.871 0.617 0.630 1.000 0.500 CB 1.234 7 residues pruned to eliminate duplicates Z: 26 25.988 1.941 0.967 0.699 0.920 0.640 CB 1.234 32 residues pruned to eliminate duplicates Z: 17 6.911 1.594 0.169 0.418 0.875 0.438 CB 1.154 Z: 7 3.468 1.727 -0.424 0.586 0.833 0.833 O 1.573 7 residues pruned to eliminate duplicates Z: 12 6.753 2.012 0.533 0.268 0.727 0.545 CB 1.181 12 residues pruned to eliminate duplicates Z: 15 19.434 2.013 0.863 0.649 0.929 0.643 CB 1.298 15 residues pruned to eliminate duplicates Z: 13 8.236 1.724 0.532 0.395 0.833 0.583 CB 1.207 13 residues pruned to eliminate duplicates Z: 8 11.822 1.822 0.556 0.830 1.000 0.857 CB 1.185 8 residues pruned to eliminate duplicates Z: 40 17.000 2.103 0.751 0.424 0.795 0.564 CB 1.007 40 residues pruned to eliminate duplicates 6 1.676 1.457 0.013 0.330 0.800 0.400 CB 0.765 ? Z: 25 18.609 1.921 0.636 0.515 1.000 0.792 CB 1.191 25 residues pruned to eliminate duplicates Z: 22 22.858 2.067 0.683 0.591 0.952 0.762 CB 1.380 22 residues pruned to eliminate duplicates Z: 22 22.992 2.056 0.776 0.519 1.000 0.810 CB 1.349 22 residues pruned to eliminate duplicates Z: 6 7.045 1.692 0.207 0.839 1.000 0.800 CB 1.152 Z: 9 5.658 1.708 0.591 0.522 0.750 0.750 CB 0.960 Z: 11 5.966 1.543 0.205 0.388 1.000 0.300 N 1.143 11 residues pruned to eliminate duplicates Z: 9 3.013 1.575 0.163 0.498 0.750 0.625 CB 0.777 Z: 8 4.370 1.560 0.673 0.232 0.714 0.286 N 1.210 8 residues pruned to eliminate duplicates Z: 24 12.150 1.893 0.538 0.511 0.783 0.652 CB 1.100 24 residues pruned to eliminate duplicates Z: 13 4.804 1.664 0.224 0.221 0.833 0.667 CB 1.133 22 residues pruned to eliminate duplicates Z: 35 16.803 1.880 0.528 0.459 0.941 0.706 CB 1.112 35 residues pruned to eliminate duplicates Z: 42 25.796 2.025 0.780 0.535 0.902 0.634 CB 1.197 42 residues pruned to eliminate duplicates Z: 9 7.008 1.810 0.418 0.478 0.750 0.375 CB 1.315 9 residues pruned to eliminate duplicates Z: 9 5.418 1.557 0.308 0.513 0.750 0.500 N 1.238 9 residues pruned to eliminate duplicates Z: 29 33.494 2.124 0.945 0.599 0.893 0.679 CB 1.561 29 residues pruned to eliminate duplicates Z: 14 15.273 2.118 0.688 0.620 0.923 0.692 CB 1.146 14 residues pruned to eliminate duplicates Z: 28 18.696 2.030 0.566 0.476 0.889 0.519 CB 1.304 28 residues pruned to eliminate duplicates Z: 12 5.834 1.513 0.524 0.489 0.727 0.455 CB 1.061 Z: 9 4.169 1.724 -0.014 0.580 0.750 0.500 CB 1.071 9 residues pruned to eliminate duplicates Z: 23 21.967 2.131 0.596 0.525 0.909 0.682 CB 1.478 23 residues pruned to eliminate duplicates Z: 46 26.508 2.166 0.735 0.429 0.867 0.533 CB 1.305 46 residues pruned to eliminate duplicates Z: 24 11.002 1.956 0.482 0.369 0.783 0.652 CB 1.163 24 residues pruned to eliminate duplicates Z: 7 3.845 1.629 -0.002 0.479 1.000 0.667 CB 0.987 Z: 20 19.112 2.035 0.656 0.510 0.895 0.579 CA 1.439 20 residues pruned to eliminate duplicates Z: 6 2.220 1.532 0.678 0.483 0.800 0.800 CB 0.491 Z: 12 19.643 2.015 0.735 0.648 0.909 0.727 CB 1.623 12 residues pruned to eliminate duplicates Z: 25 21.711 2.071 0.769 0.548 0.833 0.667 CB 1.385 25 residues pruned to eliminate duplicates Z: 35 24.692 2.068 0.677 0.507 0.941 0.765 CB 1.288 35 residues pruned to eliminate duplicates Z: 14 5.240 1.562 0.039 0.485 0.769 0.615 CB 1.183 Z: 7 4.893 1.773 0.052 0.382 0.833 0.333 N 1.458 7 residues pruned to eliminate duplicates Z: 9 24.513 2.088 0.940 0.777 1.000 0.750 CB 1.675 9 residues pruned to eliminate duplicates Z: 38 17.853 1.918 0.596 0.461 0.811 0.649 CB 1.231 38 residues pruned to eliminate duplicates Z: 9 4.437 1.763 -0.205 0.735 1.000 0.625 CB 0.906 Z: 23 10.706 1.862 0.394 0.437 0.864 0.591 CB 1.087 23 residues pruned to eliminate duplicates Z: 56 34.903 2.043 0.785 0.580 0.927 0.782 CB 1.288 56 residues pruned to eliminate duplicates Z: 14 9.052 1.645 0.698 0.487 0.846 0.538 CB 1.076 14 residues pruned to eliminate duplicates Z: 11 8.902 1.738 0.287 0.652 0.900 0.700 CB 1.214 Z: 16 12.112 1.731 0.476 0.625 0.800 0.667 CB 1.360 9 residues pruned to eliminate duplicates Z: 7 3.419 1.500 0.165 0.291 0.833 0.500 CA 1.212 7 residues pruned to eliminate duplicates Z: 8 4.359 1.817 -0.169 0.521 0.714 0.429 C 1.495 Z: 16 20.436 2.029 1.002 0.597 0.933 0.800 CB 1.269 16 residues pruned to eliminate duplicates Z: 26 11.822 1.887 0.394 0.430 0.840 0.680 CB 1.150 26 residues pruned to eliminate duplicates Z: 11 7.427 1.662 0.733 0.407 0.800 0.700 CB 1.123 11 residues pruned to eliminate duplicates Z: 15 14.412 2.082 0.636 0.505 0.786 0.643 CB 1.432 15 residues pruned to eliminate duplicates Z: 6 3.094 1.325 0.237 0.268 1.000 0.200 O 1.099 6 residues pruned to eliminate duplicates Z: 25 20.278 2.083 0.732 0.497 0.875 0.708 CB 1.316 25 residues pruned to eliminate duplicates Z: 18 24.632 2.069 0.873 0.626 1.000 0.765 CB 1.369 18 residues pruned to eliminate duplicates Z: 7 6.123 1.571 0.906 0.577 0.833 0.667 CA 0.930 Z: 11 5.491 1.652 0.461 0.439 0.900 0.600 CB 0.851 11 residues pruned to eliminate duplicates Z: 7 6.467 1.571 0.681 0.618 1.000 0.833 CB 0.894 Z: 12 18.212 1.922 1.130 0.532 0.818 0.727 CA 1.589 12 residues pruned to eliminate duplicates Z: 6 5.840 1.970 -0.143 0.704 0.800 0.600 O 1.607 8 residues pruned to eliminate duplicates Z: 12 10.299 1.790 0.536 0.513 0.909 0.636 CB 1.227 12 residues pruned to eliminate duplicates Z: 7 3.059 1.650 -0.323 0.584 0.833 0.667 O 1.238 Z: 12 16.181 2.015 1.031 0.497 0.818 0.636 CA 1.462 12 residues pruned to eliminate duplicates Z: 19 14.484 1.852 0.837 0.543 0.833 0.611 CB 1.154 19 residues pruned to eliminate duplicates Z: 8 9.839 1.812 0.844 0.570 0.857 0.571 CB 1.213 8 residues pruned to eliminate duplicates 7 1.562 1.403 -0.206 0.557 0.833 0.833 CB 0.650 ? Z: 7 5.717 1.740 0.387 0.553 0.833 0.667 CB 1.102 Z: 9 5.950 1.597 0.663 0.362 0.750 0.250 N 1.225 9 residues pruned to eliminate duplicates Z: 13 10.042 1.783 0.380 0.557 1.000 0.583 CB 1.114 13 residues pruned to eliminate duplicates Z: 13 5.496 1.641 0.107 0.505 1.000 0.500 CB 0.869 10 residues pruned to eliminate duplicates Z: 22 8.062 1.806 0.396 0.381 0.714 0.524 CB 1.109 22 residues pruned to eliminate duplicates Z: 27 14.219 1.996 0.786 0.362 0.808 0.538 CB 1.124 27 residues pruned to eliminate duplicates Z: 37 20.740 1.846 0.575 0.506 0.944 0.556 CB 1.251 37 residues pruned to eliminate duplicates Z: 11 12.660 1.727 0.903 0.511 0.900 0.800 C 1.338 11 residues pruned to eliminate duplicates Z: 18 12.016 1.825 0.515 0.582 0.824 0.765 CB 1.183 18 residues pruned to eliminate duplicates Z: 16 14.599 2.092 0.667 0.540 0.800 0.667 CB 1.299 16 residues pruned to eliminate duplicates Z: 19 9.828 1.765 0.557 0.466 0.833 0.556 CB 1.047 19 residues pruned to eliminate duplicates Z: 27 15.509 1.959 0.665 0.481 0.923 0.731 CB 1.029 27 residues pruned to eliminate duplicates Z: 8 6.357 1.395 0.497 0.608 0.857 0.857 C 1.212 7 residues pruned to eliminate duplicates Z: 12 9.100 1.841 0.489 0.473 0.909 0.636 CB 1.132 12 residues pruned to eliminate duplicates Z: 17 17.457 2.128 0.859 0.396 0.875 0.562 CB 1.407 17 residues pruned to eliminate duplicates Z: 10 6.099 1.606 0.461 0.524 0.778 0.667 N 1.088 10 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 24 15.577 2.032 0.697 0.337 0.826 0.391 CB 1.362 31 residues pruned to eliminate duplicates Z: 27 26.408 2.270 0.919 0.496 0.923 0.577 CB 1.293 27 residues pruned to eliminate duplicates Z: 39 27.289 2.169 0.780 0.480 0.921 0.579 CB 1.270 39 residues pruned to eliminate duplicates Z: 41 26.029 2.203 0.761 0.494 0.850 0.650 CB 1.256 41 residues pruned to eliminate duplicates Z: 39 30.367 2.198 0.889 0.475 0.947 0.579 CB 1.285 39 residues pruned to eliminate duplicates Z: 40 22.604 2.127 0.831 0.388 0.795 0.513 CB 1.317 40 residues pruned to eliminate duplicates Z: 41 29.747 2.189 0.812 0.458 0.875 0.600 CB 1.414 41 residues pruned to eliminate duplicates Z: 41 27.067 2.145 0.781 0.455 0.900 0.600 CB 1.303 41 residues pruned to eliminate duplicates Z: 67 32.074 2.177 0.856 0.446 0.788 0.500 CB 1.311 67 residues pruned to eliminate duplicates Z: 32 19.506 2.127 0.937 0.318 0.774 0.452 CB 1.344 32 residues pruned to eliminate duplicates Z: 30 26.658 2.215 0.912 0.455 0.931 0.621 CB 1.315 30 residues pruned to eliminate duplicates Z: 38 21.750 2.134 0.772 0.425 0.838 0.649 CB 1.221 38 residues pruned to eliminate duplicates Z: 20 16.392 2.261 1.006 0.356 0.789 0.526 CB 1.227 20 residues pruned to eliminate duplicates Z: 19 12.507 2.132 0.724 0.286 0.778 0.500 CB 1.312 19 residues pruned to eliminate duplicates Z: 28 16.467 2.127 0.735 0.328 0.741 0.407 CB 1.400 45 residues pruned to eliminate duplicates Z: 24 13.210 2.039 0.641 0.353 0.826 0.391 CB 1.168 24 residues pruned to eliminate duplicates Z: 20 24.313 2.050 0.858 0.627 0.947 0.684 CB 1.371 20 residues pruned to eliminate duplicates Z: 20 19.617 2.060 0.803 0.535 0.947 0.632 CB 1.237 20 residues pruned to eliminate duplicates Z: 20 17.982 2.011 0.777 0.470 0.842 0.632 CB 1.414 20 residues pruned to eliminate duplicates Z: 19 17.481 2.000 0.714 0.551 0.889 0.722 CB 1.286 19 residues pruned to eliminate duplicates Z: 19 16.768 1.980 0.795 0.476 0.833 0.556 CB 1.367 19 residues pruned to eliminate duplicates Z: 10 14.249 2.034 0.955 0.688 0.778 0.667 CB 1.293 10 residues pruned to eliminate duplicates Z: 49 29.994 2.192 0.893 0.415 0.833 0.542 CB 1.368 49 residues pruned to eliminate duplicates Z: 19 22.649 2.105 0.867 0.564 0.944 0.722 CB 1.351 19 residues pruned to eliminate duplicates Z: 21 24.052 2.086 0.976 0.553 0.900 0.800 CB 1.376 21 residues pruned to eliminate duplicates Z: 18 20.458 2.135 0.977 0.524 0.882 0.588 CB 1.301 18 residues pruned to eliminate duplicates Z: 42 25.433 2.035 0.655 0.481 0.927 0.756 CB 1.298 42 residues pruned to eliminate duplicates Z: 19 21.698 2.075 0.788 0.588 0.944 0.611 CB 1.341 19 residues pruned to eliminate duplicates Z: 38 26.855 2.169 0.864 0.471 0.892 0.568 CB 1.260 38 residues pruned to eliminate duplicates Z: 19 28.916 2.214 0.900 0.651 1.000 0.722 CB 1.409 19 residues pruned to eliminate duplicates Z: 19 18.527 2.002 0.936 0.491 0.833 0.500 CB 1.366 19 residues pruned to eliminate duplicates Z: 21 22.128 2.081 0.946 0.578 0.850 0.600 CB 1.334 21 residues pruned to eliminate duplicates Z: 24 19.190 2.002 0.720 0.456 0.957 0.783 CB 1.271 24 residues pruned to eliminate duplicates Z: 33 20.852 1.976 0.642 0.421 0.969 0.688 CB 1.273 33 residues pruned to eliminate duplicates Z: 23 19.859 2.019 0.703 0.513 0.955 0.773 CB 1.274 23 residues pruned to eliminate duplicates Z: 34 21.565 1.979 0.663 0.469 0.909 0.758 CB 1.296 34 residues pruned to eliminate duplicates Z: 54 24.997 1.983 0.717 0.393 0.868 0.566 CB 1.302 54 residues pruned to eliminate duplicates Z: 24 20.568 2.010 0.681 0.526 0.957 0.870 CB 1.293 24 residues pruned to eliminate duplicates Z: 24 18.643 1.999 0.678 0.450 0.957 0.696 CB 1.275 24 residues pruned to eliminate duplicates Z: 53 27.759 2.046 0.667 0.462 0.904 0.596 CB 1.298 53 residues pruned to eliminate duplicates Z: 24 17.178 1.982 0.667 0.415 0.957 0.739 CB 1.239 24 residues pruned to eliminate duplicates Z: 58 25.924 2.021 0.558 0.456 0.895 0.632 CB 1.274 58 residues pruned to eliminate duplicates Z: 76 35.716 2.066 0.728 0.452 0.880 0.587 CB 1.378 82 residues pruned to eliminate duplicates Z: 6 5.522 1.404 0.833 0.444 1.000 0.600 CB 1.016 6 residues pruned to eliminate duplicates Z: 36 23.218 1.925 0.690 0.492 0.971 0.629 CB 1.252 36 residues pruned to eliminate duplicates Z: 26 18.973 1.936 0.679 0.492 0.920 0.680 CB 1.280 24 residues pruned to eliminate duplicates Z: 6 4.971 1.436 0.909 0.334 1.000 0.600 CB 0.973 Z: 6 7.033 1.816 0.898 0.305 0.800 0.400 CA 1.417 Z: 6 3.896 1.775 0.711 0.241 0.600 0.200 CA 1.291 6 residues pruned to eliminate duplicates Z: 66 29.680 2.135 0.814 0.389 0.831 0.523 CB 1.287 54 residues pruned to eliminate duplicates Z: 6 5.381 1.639 0.752 0.236 0.800 0.600 C 1.422 6 residues pruned to eliminate duplicates Z: 14 11.025 1.906 0.458 0.324 0.846 0.538 CA 1.578 14 residues pruned to eliminate duplicates Z: 18 15.697 2.117 0.694 0.446 0.882 0.588 CB 1.271 18 residues pruned to eliminate duplicates Z: 23 16.105 2.002 0.534 0.417 0.864 0.545 CB 1.411 23 residues pruned to eliminate duplicates Z: 13 8.267 1.794 0.554 0.379 0.833 0.417 CB 1.169 13 residues pruned to eliminate duplicates Z: 55 35.989 2.147 0.937 0.506 0.870 0.556 CB 1.345 55 residues pruned to eliminate duplicates Z: 43 27.374 2.109 0.724 0.464 0.857 0.571 CB 1.405 43 residues pruned to eliminate duplicates Z: 34 28.341 2.167 0.699 0.495 0.909 0.606 CB 1.482 34 residues pruned to eliminate duplicates Z: 25 20.872 2.149 0.662 0.492 0.875 0.542 CB 1.374 25 residues pruned to eliminate duplicates Z: 17 15.103 2.035 0.853 0.399 0.812 0.562 CB 1.372 17 residues pruned to eliminate duplicates Z: 53 38.268 2.232 0.958 0.528 0.865 0.615 CB 1.365 53 residues pruned to eliminate duplicates Z: 15 20.328 2.260 0.860 0.454 0.857 0.571 CB 1.581 15 residues pruned to eliminate duplicates Z: 32 23.125 2.105 0.782 0.480 0.806 0.548 CB 1.400 32 residues pruned to eliminate duplicates Z: 14 19.812 2.077 1.366 0.549 0.846 0.538 CB 1.259 14 residues pruned to eliminate duplicates Z: 24 25.368 2.181 0.791 0.493 0.913 0.565 CB 1.493 24 residues pruned to eliminate duplicates Z: 23 22.294 2.098 0.860 0.502 0.864 0.500 CB 1.409 23 residues pruned to eliminate duplicates Z: 39 38.790 2.207 0.993 0.565 0.947 0.579 CB 1.418 39 residues pruned to eliminate duplicates Z: 67 34.505 2.133 0.893 0.452 0.818 0.652 CB 1.350 57 residues pruned to eliminate duplicates Z: 7 9.702 1.497 1.039 0.502 1.000 0.667 C 1.295 Z: 6 2.545 1.572 1.183 0.149 0.600 0.000 CB 0.852 Z: 6 4.585 1.665 0.452 0.412 1.000 0.800 CA 0.930 Z: 6 4.257 1.555 0.516 0.298 1.000 0.800 CA 1.012 6 residues pruned to eliminate duplicates Z: 39 21.176 1.943 0.737 0.444 0.868 0.684 CB 1.242 39 residues pruned to eliminate duplicates Z: 21 19.614 2.070 0.668 0.476 0.950 0.800 CB 1.370 21 residues pruned to eliminate duplicates Z: 33 22.846 2.063 0.693 0.500 0.938 0.625 CB 1.233 33 residues pruned to eliminate duplicates Z: 22 19.639 2.073 0.642 0.486 1.000 0.714 CB 1.276 22 residues pruned to eliminate duplicates Z: 22 21.424 2.088 0.609 0.531 1.000 0.714 CB 1.350 22 residues pruned to eliminate duplicates Z: 22 18.037 2.066 0.552 0.442 0.952 0.762 CB 1.368 22 residues pruned to eliminate duplicates Z: 33 22.329 2.047 0.631 0.495 0.938 0.719 CB 1.268 33 residues pruned to eliminate duplicates Z: 28 15.629 2.026 0.549 0.427 0.889 0.593 CB 1.163 28 residues pruned to eliminate duplicates Z: 59 25.891 2.011 0.557 0.445 0.948 0.603 CB 1.211 59 residues pruned to eliminate duplicates Z: 33 24.806 2.058 0.746 0.528 0.906 0.688 CB 1.310 33 residues pruned to eliminate duplicates Z: 36 22.004 2.000 0.662 0.508 0.857 0.771 CB 1.296 36 residues pruned to eliminate duplicates Z: 58 29.007 2.049 0.659 0.472 0.895 0.596 CB 1.299 58 residues pruned to eliminate duplicates Z: 23 22.659 2.066 0.786 0.554 1.000 0.773 CB 1.242 23 residues pruned to eliminate duplicates Z: 24 20.436 2.025 0.644 0.543 0.957 0.826 CB 1.283 24 residues pruned to eliminate duplicates Z: 44 24.423 1.964 0.598 0.479 0.930 0.628 CB 1.303 44 residues pruned to eliminate duplicates Z: 23 17.991 2.013 0.561 0.537 0.955 0.727 CB 1.233 23 residues pruned to eliminate duplicates Z: 33 23.873 2.035 0.640 0.530 0.938 0.688 CB 1.310 33 residues pruned to eliminate duplicates Z: 28 19.108 1.969 0.705 0.508 0.889 0.778 CB 1.222 28 residues pruned to eliminate duplicates Z: 46 28.537 2.089 0.687 0.509 0.933 0.622 CB 1.282 46 residues pruned to eliminate duplicates Z: 12 10.745 1.974 0.770 0.466 0.909 0.727 CB 1.055 12 residues pruned to eliminate duplicates Z: 50 27.216 2.072 0.705 0.455 0.837 0.571 CB 1.376 50 residues pruned to eliminate duplicates Z: 10 18.008 2.016 0.889 0.570 1.000 0.778 CB 1.474 10 residues pruned to eliminate duplicates Z: 30 24.554 2.111 0.693 0.545 0.966 0.793 CB 1.264 30 residues pruned to eliminate duplicates Z: 35 22.183 1.962 0.836 0.539 0.912 0.735 CB 1.114 35 residues pruned to eliminate duplicates Z: 49 27.323 2.022 0.640 0.511 0.896 0.625 CB 1.312 49 residues pruned to eliminate duplicates Z: 43 27.267 1.997 0.808 0.500 0.905 0.667 CB 1.287 43 residues pruned to eliminate duplicates Z: 39 25.662 2.009 0.674 0.509 0.947 0.711 CB 1.295 38 residues pruned to eliminate duplicates Z: 6 6.362 1.657 0.595 0.400 1.000 0.400 CA 1.197 6 residues pruned to eliminate duplicates Z: 38 29.830 2.109 0.811 0.557 0.919 0.730 CB 1.322 38 residues pruned to eliminate duplicates Z: 29 20.623 2.089 0.749 0.461 0.821 0.571 CB 1.351 29 residues pruned to eliminate duplicates Z: 24 21.259 2.086 0.758 0.510 0.870 0.522 CB 1.376 24 residues pruned to eliminate duplicates Z: 45 24.959 2.047 0.710 0.501 0.886 0.591 CB 1.213 45 residues pruned to eliminate duplicates Z: 59 28.820 2.010 0.744 0.448 0.879 0.603 CB 1.295 59 residues pruned to eliminate duplicates Z: 20 21.810 2.115 1.055 0.530 0.895 0.526 CB 1.250 20 residues pruned to eliminate duplicates Z: 23 17.377 2.049 0.772 0.483 0.864 0.591 CB 1.202 23 residues pruned to eliminate duplicates Z: 25 17.192 1.971 0.725 0.432 0.875 0.458 CB 1.265 25 residues pruned to eliminate duplicates Z: 27 22.895 2.095 0.762 0.477 0.885 0.538 CB 1.408 27 residues pruned to eliminate duplicates Z: 25 25.694 2.123 1.000 0.562 0.917 0.667 CB 1.269 25 residues pruned to eliminate duplicates Z: 42 25.337 2.087 0.642 0.474 0.902 0.439 CB 1.314 42 residues pruned to eliminate duplicates Z: 71 37.883 2.108 0.705 0.507 0.929 0.643 CB 1.348 71 residues pruned to eliminate duplicates Z: 35 22.974 2.084 0.613 0.512 0.882 0.588 CB 1.312 35 residues pruned to eliminate duplicates Z: 26 22.336 2.073 0.919 0.483 0.800 0.640 CB 1.427 26 residues pruned to eliminate duplicates Z: 26 20.692 2.087 0.752 0.475 0.880 0.600 CB 1.319 26 residues pruned to eliminate duplicates Z: 38 22.416 1.992 0.635 0.496 0.919 0.486 CB 1.237 38 residues pruned to eliminate duplicates Z: 39 24.977 2.070 0.589 0.495 0.947 0.605 CB 1.307 39 residues pruned to eliminate duplicates Z: 11 13.572 2.025 0.627 0.470 0.900 0.500 CB 1.492 11 residues pruned to eliminate duplicates Z: 18 12.897 1.886 0.406 0.461 1.000 0.471 CB 1.227 18 residues pruned to eliminate duplicates Z: 26 18.906 2.067 0.769 0.494 0.800 0.680 CB 1.301 26 residues pruned to eliminate duplicates Z: 17 14.553 2.024 0.333 0.512 1.000 0.562 CB 1.333 17 residues pruned to eliminate duplicates Z: 50 25.659 2.052 0.738 0.454 0.857 0.592 CB 1.257 50 residues pruned to eliminate duplicates Z: 56 31.941 2.044 0.778 0.517 0.927 0.691 CB 1.257 56 residues pruned to eliminate duplicates Z: 39 25.980 2.057 0.732 0.552 0.895 0.658 CB 1.257 39 residues pruned to eliminate duplicates Z: 17 25.132 2.190 1.043 0.580 0.875 0.688 CB 1.486 17 residues pruned to eliminate duplicates Z: 8 10.079 2.040 0.916 0.620 0.857 0.714 CB 1.015 8 residues pruned to eliminate duplicates Z: 14 23.208 2.273 1.291 0.590 0.769 0.615 CB 1.474 14 residues pruned to eliminate duplicates Z: 42 21.717 2.009 0.814 0.468 0.780 0.561 CB 1.232 42 residues pruned to eliminate duplicates Z: 12 19.621 2.226 1.143 0.691 0.909 0.636 CB 1.145 12 residues pruned to eliminate duplicates Z: 16 20.451 2.102 1.200 0.470 0.800 0.533 CB 1.471 16 residues pruned to eliminate duplicates Z: 28 26.353 2.156 0.913 0.590 0.852 0.593 CB 1.324 28 residues pruned to eliminate duplicates Z: 24 26.612 2.198 1.127 0.536 0.783 0.522 CB 1.464 24 residues pruned to eliminate duplicates Z: 13 15.961 2.132 0.889 0.373 0.750 0.500 CB 1.746 13 residues pruned to eliminate duplicates Z: 13 20.181 2.172 1.132 0.471 0.750 0.583 CA 1.728 13 residues pruned to eliminate duplicates Z: 10 18.503 2.089 1.439 0.429 0.778 0.556 CA 1.676 10 residues pruned to eliminate duplicates Z: 26 19.875 2.028 0.679 0.406 0.840 0.560 CB 1.534 26 residues pruned to eliminate duplicates Z: 19 13.796 1.966 1.044 0.370 0.722 0.556 CB 1.288 19 residues pruned to eliminate duplicates Z: 28 28.320 2.141 0.980 0.508 0.852 0.593 CB 1.498 28 residues pruned to eliminate duplicates Z: 28 16.394 1.899 0.799 0.438 0.778 0.556 CB 1.266 28 residues pruned to eliminate duplicates Z: 9 5.272 1.851 0.668 0.356 0.625 0.375 CB 1.128 9 residues pruned to eliminate duplicates Z: 9 19.147 2.286 1.109 0.664 0.750 0.375 CB 1.608 9 residues pruned to eliminate duplicates Z: 13 13.630 1.941 0.875 0.570 0.750 0.583 CB 1.347 13 residues pruned to eliminate duplicates Z: 17 21.023 2.173 0.905 0.548 0.812 0.562 CB 1.491 17 residues pruned to eliminate duplicates Z: 24 24.995 2.161 0.909 0.524 0.870 0.565 CB 1.420 24 residues pruned to eliminate duplicates Z: 22 24.571 2.181 1.153 0.494 0.762 0.571 CB 1.508 22 residues pruned to eliminate duplicates Z: 29 26.296 2.087 0.991 0.512 0.857 0.500 CB 1.380 29 residues pruned to eliminate duplicates Z: 20 18.031 2.019 0.948 0.535 0.737 0.579 CB 1.379 20 residues pruned to eliminate duplicates Z: 28 32.677 2.206 1.120 0.567 0.889 0.556 CB 1.418 28 residues pruned to eliminate duplicates Z: 26 21.535 2.066 0.653 0.494 0.840 0.480 CB 1.510 26 residues pruned to eliminate duplicates Z: 8 7.110 1.727 0.318 0.540 1.000 0.714 CB 1.135 8 residues pruned to eliminate duplicates Z: 26 11.162 1.901 0.581 0.298 0.800 0.480 CB 1.164 26 residues pruned to eliminate duplicates Z: 38 18.449 1.886 0.701 0.484 0.811 0.649 CB 1.185 38 residues pruned to eliminate duplicates Z: 22 12.118 1.884 0.657 0.382 0.857 0.524 CB 1.120 22 residues pruned to eliminate duplicates Z: 37 18.068 1.926 0.749 0.479 0.833 0.556 CB 1.096 37 residues pruned to eliminate duplicates Z: 21 9.061 1.814 0.325 0.346 0.900 0.350 CB 1.107 21 residues pruned to eliminate duplicates Z: 29 13.817 1.950 0.592 0.447 0.786 0.571 CB 1.130 29 residues pruned to eliminate duplicates Z: 11 9.255 1.882 0.661 0.587 0.800 0.500 CB 1.076 11 residues pruned to eliminate duplicates Z: 23 16.446 1.922 0.683 0.521 0.909 0.591 CB 1.167 23 residues pruned to eliminate duplicates Z: 22 15.241 1.885 0.553 0.528 0.857 0.571 CB 1.289 22 residues pruned to eliminate duplicates Z: 17 11.664 1.828 0.563 0.603 0.750 0.438 CB 1.234 17 residues pruned to eliminate duplicates Z: 17 15.072 1.923 0.709 0.607 0.812 0.688 CB 1.275 17 residues pruned to eliminate duplicates Z: 52 27.974 1.974 0.714 0.521 0.922 0.569 CB 1.231 19 residues pruned to eliminate duplicates Z: 6 9.523 1.774 0.818 0.444 1.000 0.800 CA 1.399 6 residues pruned to eliminate duplicates Z: 10 20.319 2.075 0.744 0.686 1.000 0.778 CB 1.578 10 residues pruned to eliminate duplicates Z: 9 9.448 1.756 0.972 0.545 0.625 0.625 C 1.477 9 residues pruned to eliminate duplicates Z: 7 9.249 1.848 0.485 0.628 1.000 0.667 CB 1.219 7 residues pruned to eliminate duplicates Z: 25 12.113 1.940 0.349 0.419 0.750 0.333 CB 1.370 25 residues pruned to eliminate duplicates Z: 13 14.299 1.911 0.714 0.502 0.833 0.417 CA 1.508 13 residues pruned to eliminate duplicates Z: 8 10.218 1.928 0.471 0.564 0.857 0.571 N 1.492 247 residues left after pruning, divided into chains as follows: A: 128 B: 119 CC for partial structure against native data = 43.43 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.426, Connect. = 0.759 for dens.mod. cycle 1 = 0.300, Contrast = 0.487, Connect. = 0.782 for dens.mod. cycle 2 = 0.300, Contrast = 0.575, Connect. = 0.805 for dens.mod. cycle 3 = 0.300, Contrast = 0.583, Connect. = 0.806 for dens.mod. cycle 4 = 0.300, Contrast = 0.592, Connect. = 0.808 for dens.mod. cycle 5 = 0.300, Contrast = 0.596, Connect. = 0.809 for dens.mod. cycle 6 = 0.300, Contrast = 0.600, Connect. = 0.810 for dens.mod. cycle 7 = 0.300, Contrast = 0.602, Connect. = 0.811 for dens.mod. cycle 8 = 0.300, Contrast = 0.604, Connect. = 0.811 for dens.mod. cycle 9 = 0.300, Contrast = 0.604, Connect. = 0.812 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1264 peaks > 0.5 sigma used to seed fragment search Space for about 304 unique residues taking solvent into account 297 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 26 24.301 2.043 1.057 0.491 0.800 0.680 CB 1.459 B: 20 17.537 1.994 0.855 0.504 0.737 0.579 CB 1.470 20 residues pruned to eliminate duplicates C: 8 9.775 1.944 0.983 0.644 1.000 0.714 CB 0.838 D: 17 21.777 2.164 0.878 0.573 0.812 0.500 CB 1.537 19 residues pruned to eliminate duplicates E: 37 27.115 2.252 0.689 0.449 0.944 0.583 CB 1.326 F: 10 16.664 1.959 1.165 0.651 0.889 0.778 CB 1.280 G: 9 17.422 2.171 1.108 0.698 0.875 0.750 CB 1.284 10 residues pruned to eliminate duplicates H: 37 29.979 2.157 0.930 0.514 0.889 0.583 CB 1.331 9 residues pruned to eliminate duplicates I: 9 9.788 2.012 0.626 0.479 0.875 0.625 CB 1.235 J: 28 26.695 2.161 1.052 0.580 0.778 0.667 CB 1.379 28 residues pruned to eliminate duplicates K: 72 27.559 2.060 0.679 0.389 0.859 0.592 CB 1.238 40 residues pruned to eliminate duplicates L: 10 9.098 1.930 0.794 0.501 0.889 0.556 CB 0.984 10 residues pruned to eliminate duplicates M: 35 19.047 1.986 0.705 0.374 0.824 0.471 CB 1.340 19 residues pruned to eliminate duplicates N: 47 24.360 2.130 0.599 0.432 0.870 0.674 CB 1.300 38 residues pruned to eliminate duplicates O: 61 28.306 1.967 0.772 0.521 0.867 0.683 CB 1.185 61 residues pruned to eliminate duplicates P: 17 14.900 1.998 0.822 0.557 0.812 0.688 CB 1.191 17 residues pruned to eliminate duplicates Q: 26 18.428 1.995 0.772 0.494 0.880 0.720 CB 1.192 26 residues pruned to eliminate duplicates R: 39 26.452 2.231 0.664 0.435 0.895 0.632 CB 1.381 39 residues pruned to eliminate duplicates S: 22 18.568 2.090 0.645 0.571 0.810 0.571 CB 1.360 22 residues pruned to eliminate duplicates T: 12 15.971 2.198 0.845 0.542 0.727 0.455 CA 1.567 12 residues pruned to eliminate duplicates U: 47 24.118 2.052 0.589 0.502 0.891 0.565 CB 1.221 47 residues pruned to eliminate duplicates V: 34 20.065 1.994 0.760 0.455 0.818 0.576 CB 1.274 38 residues pruned to eliminate duplicates W: 18 18.753 1.970 0.932 0.481 0.824 0.529 CB 1.478 18 residues pruned to eliminate duplicates X: 15 20.717 2.185 1.049 0.550 0.786 0.643 CB 1.499 15 residues pruned to eliminate duplicates Y: 9 16.785 2.180 1.176 0.590 0.750 0.625 CB 1.531 9 residues pruned to eliminate duplicates Z: 16 18.964 2.093 0.980 0.528 0.800 0.600 CB 1.436 16 residues pruned to eliminate duplicates Z: 10 15.719 1.997 0.606 0.643 0.889 0.667 CB 1.608 Z: 28 28.106 2.139 0.995 0.523 0.852 0.630 CB 1.456 28 residues pruned to eliminate duplicates Z: 29 18.302 2.034 0.690 0.449 0.821 0.571 CB 1.290 Z: 11 12.948 1.934 0.623 0.569 0.800 0.700 CB 1.525 11 residues pruned to eliminate duplicates Z: 27 24.497 2.089 0.832 0.528 0.923 0.538 CB 1.323 9 residues pruned to eliminate duplicates Z: 21 13.687 2.083 0.532 0.387 0.850 0.500 CB 1.272 22 residues pruned to eliminate duplicates Z: 24 13.692 1.904 0.464 0.467 0.913 0.783 CB 1.160 Z: 20 15.751 2.164 0.771 0.375 0.842 0.474 CB 1.280 30 residues pruned to eliminate duplicates Z: 28 29.681 2.120 0.890 0.580 0.926 0.704 CB 1.426 27 residues pruned to eliminate duplicates Z: 14 19.819 2.116 0.826 0.534 0.923 0.692 CB 1.490 14 residues pruned to eliminate duplicates Z: 16 16.874 1.978 0.773 0.462 0.867 0.733 CB 1.491 16 residues pruned to eliminate duplicates Z: 33 28.100 2.083 0.804 0.503 0.938 0.625 CB 1.406 28 residues pruned to eliminate duplicates Z: 19 16.952 1.812 1.060 0.478 0.778 0.500 CA 1.408 19 residues pruned to eliminate duplicates Z: 7 8.917 1.810 0.830 0.400 0.833 0.667 O 1.466 5 residues pruned to eliminate duplicates Z: 28 18.057 2.044 0.553 0.477 0.852 0.556 CB 1.315 28 residues pruned to eliminate duplicates Z: 22 14.143 1.889 0.403 0.485 0.905 0.714 CB 1.307 22 residues pruned to eliminate duplicates Z: 24 22.071 2.067 1.070 0.439 0.870 0.522 CB 1.318 24 residues pruned to eliminate duplicates Z: 22 19.505 2.097 0.770 0.492 0.857 0.619 CB 1.349 22 residues pruned to eliminate duplicates Z: 20 22.074 2.172 0.818 0.575 0.842 0.684 CB 1.417 20 residues pruned to eliminate duplicates Z: 7 21.676 1.999 1.080 0.739 1.000 0.833 N 1.718 7 residues pruned to eliminate duplicates Z: 28 21.240 2.112 0.661 0.491 0.889 0.556 CB 1.323 28 residues pruned to eliminate duplicates Z: 23 19.695 2.162 0.729 0.496 0.864 0.682 CB 1.307 23 residues pruned to eliminate duplicates Z: 9 12.645 1.903 0.959 0.530 0.750 0.625 CA 1.552 8 residues pruned to eliminate duplicates Z: 15 25.412 2.078 1.132 0.728 0.929 0.929 CB 1.344 15 residues pruned to eliminate duplicates Z: 24 21.906 2.051 0.779 0.581 0.957 0.783 CB 1.211 24 residues pruned to eliminate duplicates Z: 30 16.027 1.975 0.701 0.339 0.793 0.448 CB 1.332 26 residues pruned to eliminate duplicates Z: 17 19.588 2.163 0.638 0.560 0.938 0.688 CB 1.392 17 residues pruned to eliminate duplicates Z: 10 5.952 1.713 -0.038 0.638 0.889 0.667 CB 1.190 Z: 6 4.059 1.916 -0.057 0.607 0.800 0.600 CB 1.135 Z: 14 10.084 1.965 0.638 0.409 0.692 0.538 CB 1.381 14 residues pruned to eliminate duplicates Z: 16 19.413 2.105 1.012 0.499 0.867 0.533 CB 1.366 16 residues pruned to eliminate duplicates Z: 22 11.279 1.859 0.572 0.388 0.857 0.619 CB 1.107 22 residues pruned to eliminate duplicates Z: 9 9.590 1.693 0.557 0.417 1.000 0.625 C 1.402 9 residues pruned to eliminate duplicates Z: 20 22.725 1.996 0.848 0.602 0.947 0.789 CB 1.353 20 residues pruned to eliminate duplicates Z: 10 15.364 1.875 0.685 0.676 1.000 0.556 CB 1.379 11 residues pruned to eliminate duplicates Z: 24 13.049 1.999 0.436 0.350 0.826 0.609 CB 1.350 24 residues pruned to eliminate duplicates Z: 11 11.387 1.864 0.636 0.517 0.800 0.600 N 1.451 11 residues pruned to eliminate duplicates Z: 10 11.916 1.990 0.484 0.468 1.000 0.556 CA 1.390 10 residues pruned to eliminate duplicates Z: 6 3.099 1.759 1.059 0.426 0.600 0.400 CB 0.689 6 residues pruned to eliminate duplicates Z: 9 5.923 1.836 -0.148 0.647 0.875 0.875 CB 1.334 7 residues pruned to eliminate duplicates Z: 14 26.166 2.203 0.809 0.570 1.000 0.846 CB 1.702 14 residues pruned to eliminate duplicates Z: 13 10.072 1.960 0.400 0.506 1.000 0.917 CB 1.053 13 residues pruned to eliminate duplicates Z: 11 9.170 1.844 0.249 0.530 0.900 0.600 CB 1.359 11 residues pruned to eliminate duplicates Z: 16 4.006 1.728 -0.019 0.317 0.667 0.333 CB 1.119 16 residues pruned to eliminate duplicates Z: 17 7.723 1.715 0.047 0.392 0.938 0.500 CB 1.286 17 residues pruned to eliminate duplicates Z: 10 16.215 2.071 1.330 0.471 0.667 0.667 CB 1.730 10 residues pruned to eliminate duplicates Z: 27 31.304 2.182 0.911 0.580 0.923 0.692 CB 1.478 27 residues pruned to eliminate duplicates Z: 14 12.232 1.725 0.441 0.589 0.923 0.692 CB 1.357 14 residues pruned to eliminate duplicates Z: 23 20.510 2.003 0.874 0.580 0.955 0.727 CB 1.131 23 residues pruned to eliminate duplicates Z: 27 26.361 1.963 0.989 0.588 0.885 0.615 CB 1.376 27 residues pruned to eliminate duplicates Z: 64 31.732 2.152 0.799 0.398 0.857 0.476 CB 1.342 25 residues pruned to eliminate duplicates Z: 41 22.292 2.112 0.763 0.412 0.800 0.550 CB 1.296 41 residues pruned to eliminate duplicates Z: 10 13.546 1.893 0.547 0.595 0.889 0.444 CB 1.584 11 residues pruned to eliminate duplicates Z: 9 12.483 1.908 0.972 0.578 0.750 0.625 N 1.450 9 residues pruned to eliminate duplicates Z: 50 26.241 2.065 0.738 0.456 0.816 0.592 CB 1.339 49 residues pruned to eliminate duplicates Z: 50 29.189 2.017 0.749 0.504 0.898 0.592 CB 1.311 50 residues pruned to eliminate duplicates Z: 18 6.090 1.665 0.172 0.475 0.706 0.471 CB 1.099 11 residues pruned to eliminate duplicates Z: 24 12.564 1.863 0.701 0.403 0.826 0.739 CB 1.108 24 residues pruned to eliminate duplicates Z: 22 18.693 2.141 0.814 0.419 0.810 0.524 CB 1.412 22 residues pruned to eliminate duplicates Z: 43 25.624 2.171 0.764 0.388 0.810 0.524 CB 1.436 43 residues pruned to eliminate duplicates Z: 25 19.840 2.010 0.684 0.459 0.958 0.583 CB 1.302 25 residues pruned to eliminate duplicates Z: 21 23.649 2.141 0.805 0.505 0.900 0.750 CB 1.513 21 residues pruned to eliminate duplicates Z: 13 11.340 1.956 0.889 0.360 0.667 0.500 CA 1.545 13 residues pruned to eliminate duplicates Z: 12 9.762 1.934 0.461 0.434 1.000 0.818 CB 1.115 13 residues pruned to eliminate duplicates Z: 84 37.735 2.127 0.737 0.463 0.867 0.590 CB 1.342 84 residues pruned to eliminate duplicates Z: 20 15.707 2.137 0.552 0.380 0.895 0.632 CB 1.380 20 residues pruned to eliminate duplicates Z: 22 18.501 2.017 0.751 0.485 0.905 0.476 CB 1.282 22 residues pruned to eliminate duplicates Z: 7 9.145 1.914 0.995 0.389 0.833 0.667 CA 1.320 7 residues pruned to eliminate duplicates Z: 13 12.973 1.981 0.568 0.514 0.750 0.583 CB 1.586 13 residues pruned to eliminate duplicates Z: 60 26.787 2.003 0.641 0.448 0.881 0.593 CB 1.270 60 residues pruned to eliminate duplicates Z: 40 22.615 1.951 0.829 0.494 0.846 0.513 CB 1.207 39 residues pruned to eliminate duplicates Z: 34 20.713 1.942 0.714 0.507 0.909 0.727 CB 1.183 34 residues pruned to eliminate duplicates Z: 14 7.538 1.666 0.755 0.456 0.769 0.462 CB 0.973 14 residues pruned to eliminate duplicates Z: 7 3.818 1.607 0.001 0.466 0.833 0.333 CB 1.204 Z: 23 11.014 1.856 0.309 0.424 0.864 0.591 CA 1.211 23 residues pruned to eliminate duplicates Z: 20 12.415 1.989 0.451 0.461 0.842 0.632 CB 1.219 20 residues pruned to eliminate duplicates Z: 27 16.593 1.959 0.682 0.523 0.885 0.769 CB 1.091 27 residues pruned to eliminate duplicates Z: 22 15.564 1.822 0.687 0.486 0.952 0.714 CB 1.176 22 residues pruned to eliminate duplicates Z: 19 16.218 1.985 0.582 0.509 0.889 0.611 CB 1.357 19 residues pruned to eliminate duplicates Z: 36 17.033 1.925 0.519 0.470 0.914 0.657 CB 1.110 36 residues pruned to eliminate duplicates Z: 22 18.670 2.052 0.723 0.546 0.952 0.810 CB 1.156 22 residues pruned to eliminate duplicates Z: 6 4.799 1.772 0.543 0.378 0.800 0.400 CB 1.118 6 residues pruned to eliminate duplicates Z: 9 4.472 1.660 -0.286 0.604 1.000 0.500 CB 1.209 Z: 42 30.605 2.035 0.914 0.551 0.902 0.610 CB 1.294 42 residues pruned to eliminate duplicates Z: 87 36.390 2.071 0.759 0.435 0.884 0.523 CB 1.303 87 residues pruned to eliminate duplicates Z: 11 6.780 1.723 0.440 0.479 0.800 0.600 CB 1.103 11 residues pruned to eliminate duplicates Z: 12 10.276 1.903 1.038 0.416 0.636 0.545 CB 1.370 12 residues pruned to eliminate duplicates Z: 16 22.238 2.178 1.100 0.549 0.867 0.667 CB 1.381 16 residues pruned to eliminate duplicates Z: 8 3.053 1.651 -0.172 0.638 0.714 0.571 CB 1.039 Z: 23 18.276 2.114 0.606 0.450 0.864 0.591 CB 1.399 23 residues pruned to eliminate duplicates Z: 26 21.107 1.964 0.768 0.484 0.840 0.600 CB 1.471 26 residues pruned to eliminate duplicates Z: 26 24.087 2.107 0.908 0.490 0.760 0.600 CB 1.592 26 residues pruned to eliminate duplicates Z: 14 10.539 1.912 0.623 0.574 1.000 0.846 CB 0.877 13 residues pruned to eliminate duplicates Z: 11 9.713 1.950 0.454 0.499 0.900 0.500 CA 1.205 10 residues pruned to eliminate duplicates Z: 7 6.412 1.557 0.473 0.564 1.000 0.500 CB 1.073 7 residues pruned to eliminate duplicates Z: 10 17.460 2.014 0.892 0.610 0.889 0.667 CB 1.548 10 residues pruned to eliminate duplicates Z: 33 17.198 1.861 0.640 0.483 0.938 0.688 CB 1.081 34 residues pruned to eliminate duplicates Z: 24 21.050 2.138 0.644 0.536 0.957 0.696 CB 1.260 24 residues pruned to eliminate duplicates Z: 10 6.457 1.896 0.069 0.566 0.889 0.667 CB 1.121 10 residues pruned to eliminate duplicates Z: 7 15.930 1.947 0.885 0.651 1.000 0.667 CB 1.539 7 residues pruned to eliminate duplicates Z: 35 19.340 1.935 0.660 0.495 0.882 0.676 CB 1.176 35 residues pruned to eliminate duplicates Z: 11 17.833 1.964 0.874 0.608 0.900 0.600 CB 1.537 11 residues pruned to eliminate duplicates Z: 65 33.990 2.018 0.724 0.540 0.922 0.672 CB 1.274 65 residues pruned to eliminate duplicates Z: 29 18.190 1.994 0.631 0.427 0.893 0.643 CB 1.278 29 residues pruned to eliminate duplicates Z: 34 20.422 1.869 0.549 0.596 0.939 0.727 CB 1.192 34 residues pruned to eliminate duplicates Z: 24 16.636 2.000 0.998 0.498 0.783 0.609 CB 1.111 24 residues pruned to eliminate duplicates Z: 12 12.159 1.884 0.777 0.501 0.727 0.545 CB 1.504 12 residues pruned to eliminate duplicates Z: 73 35.412 2.021 0.700 0.518 0.944 0.639 CB 1.264 56 residues pruned to eliminate duplicates Z: 14 8.739 1.868 0.430 0.385 0.923 0.538 CB 1.111 14 residues pruned to eliminate duplicates Z: 74 31.555 2.062 0.612 0.463 0.849 0.562 CB 1.358 74 residues pruned to eliminate duplicates Z: 10 13.417 1.795 0.707 0.695 1.000 0.556 CB 1.221 10 residues pruned to eliminate duplicates Z: 29 18.420 1.997 0.714 0.515 0.893 0.643 CB 1.123 29 residues pruned to eliminate duplicates Z: 21 23.597 2.109 0.950 0.507 0.900 0.650 CB 1.415 21 residues pruned to eliminate duplicates Z: 7 3.191 1.611 -0.173 0.550 0.833 0.667 CB 1.117 Z: 6 2.985 1.667 0.457 0.409 0.600 0.200 CB 1.007 6 residues pruned to eliminate duplicates Z: 24 25.267 2.059 0.922 0.488 0.913 0.522 CB 1.476 24 residues pruned to eliminate duplicates Z: 14 13.629 2.056 0.770 0.447 0.769 0.615 CB 1.427 14 residues pruned to eliminate duplicates Z: 47 23.101 2.177 0.545 0.404 0.870 0.543 CB 1.289 47 residues pruned to eliminate duplicates Z: 14 9.473 2.051 0.753 0.292 0.692 0.538 CB 1.333 11 residues pruned to eliminate duplicates Z: 9 9.296 1.889 0.414 0.758 1.000 0.750 CB 0.978 Z: 21 15.499 2.115 0.610 0.404 0.850 0.700 CB 1.324 21 residues pruned to eliminate duplicates Z: 9 4.521 1.593 -0.188 0.644 1.000 0.750 CB 1.080 5 residues pruned to eliminate duplicates Z: 7 2.647 1.749 0.390 0.490 0.667 0.500 CB 0.674 Z: 36 22.445 2.060 0.636 0.496 0.857 0.629 CB 1.319 36 residues pruned to eliminate duplicates Z: 15 9.301 1.883 0.363 0.399 0.857 0.571 CB 1.257 15 residues pruned to eliminate duplicates Z: 12 17.266 2.170 0.836 0.616 0.818 0.636 CB 1.431 12 residues pruned to eliminate duplicates Z: 7 5.007 1.965 -0.165 0.645 0.833 0.667 CB 1.306 Z: 52 32.886 2.052 0.863 0.555 0.941 0.647 CB 1.213 52 residues pruned to eliminate duplicates Z: 43 24.119 2.156 0.702 0.399 0.857 0.643 CB 1.316 43 residues pruned to eliminate duplicates Z: 22 16.854 1.964 0.583 0.495 1.000 0.857 CB 1.189 22 residues pruned to eliminate duplicates Z: 7 3.807 1.686 1.082 0.404 0.500 0.500 CB 0.979 6 residues pruned to eliminate duplicates Z: 8 2.298 1.737 -0.292 0.519 0.714 0.714 CB 0.970 4 residues pruned to eliminate duplicates Z: 7 3.776 1.776 -0.450 0.651 1.000 0.833 CB 1.370 8 residues pruned to eliminate duplicates Z: 7 5.098 1.718 0.072 0.547 0.833 0.333 CB 1.295 Z: 11 17.679 2.086 1.221 0.643 0.800 0.700 CB 1.319 11 residues pruned to eliminate duplicates Z: 58 24.819 2.051 0.619 0.429 0.860 0.509 CB 1.240 58 residues pruned to eliminate duplicates Z: 17 10.297 1.798 0.638 0.412 0.875 0.812 CB 1.095 17 residues pruned to eliminate duplicates Z: 35 22.661 1.957 0.683 0.520 0.941 0.676 CB 1.229 35 residues pruned to eliminate duplicates Z: 12 3.761 1.932 0.158 0.209 0.636 0.455 CB 1.123 12 residues pruned to eliminate duplicates Z: 78 33.024 2.048 0.584 0.456 0.922 0.584 CB 1.316 78 residues pruned to eliminate duplicates Z: 27 23.273 2.012 0.953 0.524 0.808 0.577 CB 1.404 27 residues pruned to eliminate duplicates Z: 9 7.286 1.671 0.679 0.401 0.750 0.625 CB 1.359 9 residues pruned to eliminate duplicates Z: 7 6.157 1.860 0.389 0.287 1.000 0.667 CB 1.235 7 residues pruned to eliminate duplicates Z: 42 24.750 2.163 0.707 0.401 0.878 0.610 CB 1.324 42 residues pruned to eliminate duplicates Z: 23 17.053 2.139 0.704 0.313 0.818 0.545 CB 1.500 23 residues pruned to eliminate duplicates Z: 10 6.108 1.662 0.423 0.656 0.889 0.778 CB 0.838 Z: 10 6.596 1.546 -0.020 0.744 1.000 0.889 N 1.167 Z: 11 7.326 1.709 0.357 0.567 0.900 0.700 CB 1.040 10 residues pruned to eliminate duplicates 6 1.605 1.506 -0.059 0.715 1.000 1.000 CB 0.417 ? Z: 11 3.752 1.618 0.137 0.307 0.700 0.400 CB 1.142 Z: 8 2.296 1.325 0.530 0.246 0.571 0.429 C 1.004 Z: 13 5.339 1.481 0.105 0.354 0.917 0.500 O 1.204 Z: 32 22.870 2.012 0.615 0.498 0.903 0.613 CB 1.403 16 residues pruned to eliminate duplicates Z: 13 19.221 2.047 0.902 0.660 0.833 0.750 CB 1.475 28 residues pruned to eliminate duplicates Z: 8 17.071 1.946 1.347 0.712 0.857 0.857 CA 1.360 8 residues pruned to eliminate duplicates Z: 7 2.573 1.596 -0.129 0.563 0.833 0.833 CB 0.853 Z: 17 14.459 1.843 0.615 0.525 0.875 0.625 CB 1.354 17 residues pruned to eliminate duplicates Z: 9 15.429 2.077 0.631 0.698 1.000 0.750 CB 1.343 9 residues pruned to eliminate duplicates Z: 30 20.836 2.030 0.545 0.523 0.897 0.621 CB 1.344 30 residues pruned to eliminate duplicates Z: 12 20.356 2.241 0.712 0.655 0.909 0.636 CB 1.523 12 residues pruned to eliminate duplicates Z: 40 27.094 2.177 0.718 0.428 0.897 0.538 CB 1.392 40 residues pruned to eliminate duplicates Z: 19 9.249 1.690 0.263 0.403 0.833 0.444 CB 1.357 12 residues pruned to eliminate duplicates Z: 25 21.861 2.106 0.661 0.467 0.958 0.500 CB 1.376 25 residues pruned to eliminate duplicates Z: 7 2.143 1.466 0.110 0.242 0.833 0.500 N 0.870 Z: 24 23.767 2.028 0.791 0.592 0.913 0.652 CB 1.369 13 residues pruned to eliminate duplicates Z: 22 19.030 2.036 0.694 0.477 0.905 0.571 CB 1.362 22 residues pruned to eliminate duplicates Z: 7 9.289 1.625 0.481 0.639 1.000 0.833 CB 1.384 7 residues pruned to eliminate duplicates Z: 10 8.238 1.515 1.102 0.392 0.778 0.444 CB 1.244 10 residues pruned to eliminate duplicates Z: 11 17.174 2.059 0.848 0.565 0.900 0.800 CA 1.489 11 residues pruned to eliminate duplicates Z: 7 3.968 1.599 0.264 0.565 0.833 0.667 CB 0.903 Z: 18 18.996 2.080 1.027 0.511 0.765 0.529 CB 1.414 18 residues pruned to eliminate duplicates Z: 19 17.439 2.144 0.689 0.435 0.889 0.611 CB 1.365 19 residues pruned to eliminate duplicates Z: 6 5.220 1.748 -0.019 0.594 1.000 0.600 CB 1.245 6 residues pruned to eliminate duplicates Z: 10 4.023 1.756 0.396 0.382 0.778 0.444 CB 0.797 Z: 7 7.806 1.609 0.608 0.652 1.000 0.833 N 1.069 Z: 52 29.513 2.187 0.862 0.421 0.804 0.529 CB 1.370 52 residues pruned to eliminate duplicates Z: 9 5.080 1.701 0.022 0.570 0.750 0.625 CB 1.287 Z: 44 25.731 2.175 0.647 0.449 0.814 0.512 CB 1.418 44 residues pruned to eliminate duplicates Z: 10 3.513 1.389 0.538 0.377 0.556 0.556 CB 1.126 10 residues pruned to eliminate duplicates 6 1.633 1.537 0.050 0.483 0.600 0.600 CB 0.768 ? Z: 6 5.382 1.766 -0.147 0.631 1.000 0.800 O 1.412 6 residues pruned to eliminate duplicates Z: 27 16.843 1.933 0.895 0.450 0.808 0.654 CB 1.176 27 residues pruned to eliminate duplicates Z: 7 5.224 1.666 0.564 0.521 1.000 0.667 CB 0.802 Z: 15 7.515 1.920 0.387 0.230 0.786 0.429 CB 1.315 15 residues pruned to eliminate duplicates Z: 23 16.137 1.975 0.632 0.526 0.909 0.727 CB 1.144 23 residues pruned to eliminate duplicates Z: 6 2.264 1.350 -0.145 0.473 1.000 0.600 O 0.901 3 residues pruned to eliminate duplicates Z: 8 6.636 1.883 0.299 0.559 0.857 0.714 CB 1.129 Z: 28 21.258 2.187 0.699 0.460 0.852 0.667 CB 1.347 28 residues pruned to eliminate duplicates Z: 17 17.421 2.100 0.554 0.525 0.875 0.500 CB 1.488 17 residues pruned to eliminate duplicates Z: 21 16.318 2.037 0.790 0.334 0.850 0.600 CB 1.411 21 residues pruned to eliminate duplicates Z: 35 16.344 1.848 0.726 0.431 0.765 0.441 CB 1.234 44 residues pruned to eliminate duplicates Z: 24 18.106 2.023 0.608 0.474 0.913 0.565 CB 1.305 27 residues pruned to eliminate duplicates Z: 72 40.461 2.088 0.763 0.548 0.930 0.648 CB 1.339 72 residues pruned to eliminate duplicates Z: 33 20.973 1.959 0.761 0.526 0.906 0.656 CB 1.156 33 residues pruned to eliminate duplicates Z: 15 9.526 1.895 0.382 0.537 0.857 0.643 CB 1.094 15 residues pruned to eliminate duplicates Z: 11 11.088 1.712 0.886 0.554 0.900 0.800 N 1.145 8 residues pruned to eliminate duplicates Z: 30 19.512 1.960 0.746 0.472 0.897 0.690 CB 1.215 30 residues pruned to eliminate duplicates Z: 9 8.766 1.741 0.649 0.528 0.875 0.625 CA 1.200 9 residues pruned to eliminate duplicates Z: 7 3.871 1.725 0.284 0.361 0.667 0.333 N 1.243 Z: 10 5.839 1.558 0.132 0.586 0.778 0.444 CB 1.306 10 residues pruned to eliminate duplicates Z: 6 2.523 1.712 -0.084 0.427 0.600 0.400 O 1.294 6 residues pruned to eliminate duplicates 7 0.872 1.354 0.821 0.248 0.500 0.500 CB 0.386 ? Z: 6 9.267 1.905 0.291 0.728 1.000 0.600 CB 1.372 6 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 34 22.070 2.095 0.801 0.448 0.848 0.485 CB 1.265 34 residues pruned to eliminate duplicates Z: 10 14.114 1.916 0.398 0.637 1.000 0.556 CB 1.544 10 residues pruned to eliminate duplicates Z: 10 14.766 2.125 0.392 0.615 1.000 0.556 CB 1.493 5 residues pruned to eliminate duplicates Z: 8 6.816 1.595 0.571 0.404 0.857 0.429 CB 1.328 8 residues pruned to eliminate duplicates Z: 48 30.920 2.098 0.751 0.493 0.894 0.489 CB 1.384 60 residues pruned to eliminate duplicates Z: 45 33.509 2.187 0.746 0.517 0.886 0.614 CB 1.467 31 residues pruned to eliminate duplicates Z: 8 6.051 1.547 0.577 0.491 0.857 0.571 CB 1.104 Z: 6 3.953 1.377 1.111 0.345 1.000 0.600 CB 0.719 4 residues pruned to eliminate duplicates Z: 6 4.318 1.899 0.901 0.232 0.800 0.600 CA 0.913 Z: 10 2.861 1.370 1.081 0.482 0.778 0.444 CA 0.438 10 residues pruned to eliminate duplicates Z: 15 15.691 1.880 1.046 0.460 0.857 0.571 CB 1.326 15 residues pruned to eliminate duplicates Z: 44 30.789 2.168 0.945 0.453 0.814 0.535 CB 1.436 50 residues pruned to eliminate duplicates Z: 15 22.028 2.172 0.954 0.597 0.929 0.714 CB 1.362 15 residues pruned to eliminate duplicates Z: 10 23.194 2.332 1.359 0.640 0.889 0.778 CB 1.387 10 residues pruned to eliminate duplicates Z: 30 13.401 2.038 0.726 0.355 0.690 0.483 CB 1.201 30 residues pruned to eliminate duplicates Z: 33 25.313 2.142 0.787 0.565 0.812 0.656 CB 1.351 43 residues pruned to eliminate duplicates Z: 50 25.472 2.167 0.708 0.443 0.837 0.653 CB 1.245 50 residues pruned to eliminate duplicates Z: 13 17.759 2.167 0.892 0.680 0.833 0.750 CB 1.272 13 residues pruned to eliminate duplicates Z: 23 15.264 1.956 0.656 0.478 0.864 0.455 CB 1.190 23 residues pruned to eliminate duplicates Z: 25 15.807 2.043 0.712 0.406 0.875 0.458 CB 1.164 25 residues pruned to eliminate duplicates Z: 63 32.700 2.136 0.822 0.444 0.871 0.581 CB 1.298 63 residues pruned to eliminate duplicates Z: 62 31.573 2.122 0.840 0.453 0.885 0.623 CB 1.227 62 residues pruned to eliminate duplicates Z: 98 41.265 2.168 0.693 0.485 0.876 0.567 CB 1.322 98 residues pruned to eliminate duplicates Z: 45 25.758 2.140 0.637 0.415 0.909 0.568 CB 1.333 45 residues pruned to eliminate duplicates Z: 52 21.761 2.117 0.591 0.374 0.804 0.529 CB 1.287 52 residues pruned to eliminate duplicates Z: 49 25.805 2.187 0.649 0.424 0.875 0.562 CB 1.277 49 residues pruned to eliminate duplicates Z: 47 19.908 2.134 0.597 0.364 0.804 0.522 CB 1.239 47 residues pruned to eliminate duplicates Z: 47 26.503 2.163 0.659 0.421 0.870 0.543 CB 1.360 47 residues pruned to eliminate duplicates Z: 47 24.447 2.103 0.651 0.416 0.891 0.630 CB 1.271 47 residues pruned to eliminate duplicates Z: 41 28.680 2.164 0.751 0.449 0.925 0.525 CB 1.363 41 residues pruned to eliminate duplicates Z: 48 29.501 2.228 0.815 0.442 0.830 0.574 CB 1.362 48 residues pruned to eliminate duplicates Z: 64 29.164 2.045 0.715 0.432 0.905 0.540 CB 1.243 64 residues pruned to eliminate duplicates Z: 39 26.726 2.220 0.653 0.420 0.921 0.474 CB 1.394 39 residues pruned to eliminate duplicates Z: 37 29.660 2.256 0.845 0.465 0.889 0.639 CB 1.385 37 residues pruned to eliminate duplicates Z: 46 29.539 2.172 0.799 0.449 0.911 0.622 CB 1.304 46 residues pruned to eliminate duplicates Z: 17 10.448 2.111 0.542 0.205 0.812 0.062 CB 1.401 17 residues pruned to eliminate duplicates Z: 38 24.780 2.186 0.582 0.428 0.892 0.568 CB 1.423 38 residues pruned to eliminate duplicates Z: 23 13.944 2.164 0.845 0.283 0.727 0.500 CB 1.307 23 residues pruned to eliminate duplicates Z: 41 23.395 2.154 0.639 0.424 0.875 0.625 CB 1.296 41 residues pruned to eliminate duplicates Z: 42 22.873 2.130 0.649 0.427 0.878 0.585 CB 1.249 42 residues pruned to eliminate duplicates Z: 28 21.147 2.244 0.637 0.477 0.889 0.593 CB 1.276 28 residues pruned to eliminate duplicates Z: 39 22.591 2.158 0.737 0.434 0.842 0.632 CB 1.242 39 residues pruned to eliminate duplicates Z: 38 27.366 2.255 0.770 0.473 0.865 0.676 CB 1.339 38 residues pruned to eliminate duplicates Z: 38 26.800 2.250 0.725 0.440 0.919 0.649 CB 1.315 38 residues pruned to eliminate duplicates Z: 40 26.304 2.222 0.770 0.432 0.846 0.564 CB 1.359 40 residues pruned to eliminate duplicates Z: 14 9.745 2.125 0.373 0.516 0.769 0.692 CB 1.185 14 residues pruned to eliminate duplicates Z: 56 35.738 2.178 0.891 0.536 0.855 0.691 CB 1.322 56 residues pruned to eliminate duplicates Z: 22 16.125 2.027 0.686 0.449 0.905 0.619 CB 1.199 22 residues pruned to eliminate duplicates Z: 19 20.923 2.168 0.574 0.509 0.944 0.722 CB 1.517 19 residues pruned to eliminate duplicates Z: 20 17.522 2.038 0.731 0.558 0.895 0.579 CB 1.204 20 residues pruned to eliminate duplicates Z: 22 26.016 2.193 0.899 0.486 0.952 0.667 CB 1.452 22 residues pruned to eliminate duplicates Z: 19 17.895 2.071 0.978 0.444 0.833 0.611 CB 1.309 19 residues pruned to eliminate duplicates Z: 22 18.136 2.059 0.692 0.447 0.857 0.571 CB 1.400 22 residues pruned to eliminate duplicates Z: 20 20.613 2.191 0.722 0.542 0.895 0.632 CB 1.344 20 residues pruned to eliminate duplicates Z: 41 25.853 2.177 0.784 0.447 0.875 0.575 CB 1.270 41 residues pruned to eliminate duplicates Z: 20 20.599 2.146 0.930 0.580 0.789 0.684 CB 1.339 20 residues pruned to eliminate duplicates Z: 9 11.389 2.046 0.943 0.394 0.875 0.625 CB 1.294 9 residues pruned to eliminate duplicates Z: 19 20.153 2.157 1.017 0.401 0.833 0.556 CB 1.455 19 residues pruned to eliminate duplicates Z: 39 24.882 2.181 0.861 0.401 0.868 0.553 CB 1.272 39 residues pruned to eliminate duplicates Z: 42 25.002 2.139 0.806 0.443 0.878 0.537 CB 1.221 42 residues pruned to eliminate duplicates Z: 20 24.764 2.132 0.895 0.574 1.000 0.579 CB 1.310 20 residues pruned to eliminate duplicates Z: 65 32.403 2.073 0.689 0.496 0.906 0.672 CB 1.282 65 residues pruned to eliminate duplicates Z: 30 18.838 1.981 0.665 0.439 0.897 0.690 CB 1.260 30 residues pruned to eliminate duplicates Z: 31 15.113 1.936 0.490 0.409 0.900 0.533 CB 1.169 31 residues pruned to eliminate duplicates Z: 24 16.573 1.983 0.553 0.531 0.957 0.696 CB 1.138 24 residues pruned to eliminate duplicates Z: 33 15.707 1.959 0.357 0.484 0.938 0.719 CB 1.133 33 residues pruned to eliminate duplicates Z: 53 25.883 2.048 0.581 0.462 0.885 0.596 CB 1.302 53 residues pruned to eliminate duplicates Z: 33 17.697 1.987 0.569 0.411 0.906 0.562 CB 1.216 33 residues pruned to eliminate duplicates Z: 22 21.581 2.089 0.712 0.537 1.000 0.714 CB 1.270 22 residues pruned to eliminate duplicates Z: 24 19.706 2.020 0.640 0.531 0.957 0.783 CB 1.258 24 residues pruned to eliminate duplicates Z: 23 17.339 2.049 0.737 0.486 0.864 0.773 CB 1.220 23 residues pruned to eliminate duplicates Z: 24 20.685 2.029 0.699 0.511 0.957 0.826 CB 1.294 24 residues pruned to eliminate duplicates Z: 53 28.418 2.014 0.645 0.512 0.923 0.596 CB 1.273 53 residues pruned to eliminate duplicates Z: 55 23.955 1.992 0.552 0.474 0.870 0.574 CB 1.244 55 residues pruned to eliminate duplicates Z: 26 18.506 1.964 0.715 0.505 0.920 0.720 CB 1.188 26 residues pruned to eliminate duplicates Z: 24 18.634 1.997 0.685 0.492 0.957 0.696 CB 1.217 24 residues pruned to eliminate duplicates Z: 79 32.438 2.051 0.664 0.466 0.872 0.564 CB 1.278 79 residues pruned to eliminate duplicates Z: 40 20.504 1.970 0.563 0.493 0.923 0.615 CB 1.163 40 residues pruned to eliminate duplicates Z: 23 19.110 2.042 0.795 0.483 0.955 0.591 CB 1.184 23 residues pruned to eliminate duplicates Z: 28 17.589 1.975 0.736 0.433 0.889 0.667 CB 1.190 28 residues pruned to eliminate duplicates Z: 65 35.415 2.070 0.704 0.511 0.953 0.578 CB 1.303 65 residues pruned to eliminate duplicates Z: 35 18.122 1.897 0.681 0.415 0.912 0.588 CB 1.168 35 residues pruned to eliminate duplicates Z: 22 21.168 2.077 0.721 0.502 1.000 0.667 CB 1.290 22 residues pruned to eliminate duplicates Z: 52 26.365 2.064 0.617 0.488 0.902 0.569 CB 1.241 24 residues pruned to eliminate duplicates Z: 6 4.005 1.323 0.645 0.376 1.000 0.600 N 0.939 6 residues pruned to eliminate duplicates Z: 37 20.707 2.023 0.625 0.447 0.806 0.472 CB 1.377 37 residues pruned to eliminate duplicates Z: 23 19.748 2.059 0.732 0.509 0.864 0.591 CB 1.354 23 residues pruned to eliminate duplicates Z: 27 18.504 2.040 0.679 0.482 0.808 0.538 CB 1.336 27 residues pruned to eliminate duplicates Z: 26 16.424 2.047 0.493 0.464 0.880 0.480 CB 1.266 26 residues pruned to eliminate duplicates Z: 61 31.020 2.064 0.759 0.469 0.883 0.533 CB 1.289 52 residues pruned to eliminate duplicates Z: 6 4.474 1.847 0.720 0.231 0.600 0.400 CB 1.436 6 residues pruned to eliminate duplicates Z: 25 17.555 2.011 0.680 0.484 0.833 0.458 CB 1.294 25 residues pruned to eliminate duplicates Z: 27 17.483 2.116 0.538 0.442 0.846 0.538 CB 1.322 27 residues pruned to eliminate duplicates Z: 24 19.682 2.084 0.773 0.505 0.826 0.609 CB 1.338 24 residues pruned to eliminate duplicates Z: 15 19.467 2.211 0.643 0.554 0.857 0.643 CB 1.585 15 residues pruned to eliminate duplicates Z: 16 17.599 2.015 0.725 0.564 0.933 0.600 CB 1.316 16 residues pruned to eliminate duplicates Z: 14 12.571 1.900 0.574 0.481 0.923 0.692 CB 1.287 14 residues pruned to eliminate duplicates Z: 14 13.685 2.016 0.467 0.630 1.000 0.846 CB 1.136 14 residues pruned to eliminate duplicates Z: 29 25.598 2.095 0.859 0.542 0.893 0.643 CB 1.335 29 residues pruned to eliminate duplicates Z: 11 15.349 2.076 0.652 0.475 0.900 0.600 CB 1.612 11 residues pruned to eliminate duplicates Z: 7 4.542 1.733 0.429 0.229 0.833 0.333 CB 1.233 7 residues pruned to eliminate duplicates Z: 28 15.236 1.919 0.476 0.498 0.889 0.704 CB 1.167 28 residues pruned to eliminate duplicates Z: 14 27.509 2.201 0.911 0.584 1.000 0.846 CB 1.674 14 residues pruned to eliminate duplicates Z: 11 14.498 1.951 0.625 0.564 1.000 0.600 CB 1.359 11 residues pruned to eliminate duplicates Z: 15 22.023 2.109 0.916 0.554 0.929 0.714 CB 1.489 15 residues pruned to eliminate duplicates Z: 10 20.023 2.002 0.909 0.632 1.000 0.778 CB 1.544 10 residues pruned to eliminate duplicates Z: 15 22.526 2.149 0.839 0.574 0.929 0.857 CB 1.527 15 residues pruned to eliminate duplicates Z: 20 18.449 2.077 0.758 0.447 0.842 0.632 CB 1.453 8 residues pruned to eliminate duplicates Z: 26 21.817 2.104 0.886 0.519 0.800 0.640 CB 1.349 26 residues pruned to eliminate duplicates Z: 25 21.733 2.081 0.917 0.529 0.750 0.542 CB 1.442 25 residues pruned to eliminate duplicates Z: 10 11.681 1.938 0.960 0.487 0.778 0.556 CB 1.335 10 residues pruned to eliminate duplicates Z: 7 17.085 2.068 1.380 0.682 0.833 0.833 CB 1.439 7 residues pruned to eliminate duplicates Z: 20 25.466 2.186 0.915 0.561 0.947 0.684 CB 1.388 20 residues pruned to eliminate duplicates Z: 25 25.773 2.069 0.921 0.486 0.958 0.542 CB 1.400 33 residues pruned to eliminate duplicates Z: 27 28.311 2.159 0.788 0.485 0.962 0.538 CB 1.518 27 residues pruned to eliminate duplicates Z: 17 18.985 2.038 0.789 0.527 0.938 0.625 CB 1.352 17 residues pruned to eliminate duplicates Z: 21 20.348 2.162 0.741 0.501 0.850 0.550 CB 1.421 21 residues pruned to eliminate duplicates Z: 22 21.470 2.127 0.911 0.542 0.857 0.619 CB 1.291 22 residues pruned to eliminate duplicates Z: 19 22.912 2.160 0.915 0.531 0.889 0.722 CB 1.424 19 residues pruned to eliminate duplicates Z: 23 22.617 2.108 0.837 0.501 0.864 0.682 CB 1.441 23 residues pruned to eliminate duplicates Z: 27 22.423 2.029 0.877 0.558 0.885 0.615 CB 1.234 27 residues pruned to eliminate duplicates Z: 43 25.520 2.071 0.732 0.447 0.833 0.524 CB 1.391 43 residues pruned to eliminate duplicates Z: 36 24.621 2.078 0.683 0.472 0.914 0.514 CB 1.339 39 residues pruned to eliminate duplicates Z: 7 5.941 1.505 1.147 0.355 1.000 0.500 N 0.878 7 residues pruned to eliminate duplicates Z: 18 19.434 2.162 1.161 0.538 0.824 0.647 CB 1.179 18 residues pruned to eliminate duplicates Z: 12 16.445 2.099 1.100 0.522 0.727 0.636 CB 1.515 12 residues pruned to eliminate duplicates Z: 25 25.181 2.100 0.942 0.563 0.833 0.583 CB 1.423 25 residues pruned to eliminate duplicates Z: 17 18.751 2.030 0.831 0.460 0.875 0.625 CB 1.501 17 residues pruned to eliminate duplicates Z: 40 26.587 2.006 0.816 0.481 0.846 0.513 CB 1.409 40 residues pruned to eliminate duplicates Z: 26 26.237 2.178 0.838 0.563 0.840 0.600 CB 1.467 26 residues pruned to eliminate duplicates Z: 11 6.243 1.905 0.850 0.281 0.600 0.500 CB 1.195 11 residues pruned to eliminate duplicates Z: 28 34.430 2.218 1.099 0.598 0.889 0.556 CB 1.459 28 residues pruned to eliminate duplicates Z: 24 27.503 2.139 1.123 0.475 0.826 0.565 CB 1.567 24 residues pruned to eliminate duplicates Z: 20 15.168 1.912 0.957 0.508 0.737 0.684 CB 1.252 20 residues pruned to eliminate duplicates Z: 19 20.146 2.027 1.076 0.544 0.778 0.556 CB 1.389 19 residues pruned to eliminate duplicates Z: 23 27.920 2.203 1.090 0.549 0.818 0.682 CB 1.507 23 residues pruned to eliminate duplicates Z: 13 22.942 2.188 1.081 0.601 0.833 0.583 CB 1.584 13 residues pruned to eliminate duplicates Z: 23 23.739 2.134 0.854 0.451 0.864 0.364 CB 1.557 23 residues pruned to eliminate duplicates Z: 29 27.711 2.148 0.949 0.541 0.821 0.536 CB 1.463 29 residues pruned to eliminate duplicates Z: 28 35.068 2.211 1.161 0.573 0.889 0.556 CB 1.481 28 residues pruned to eliminate duplicates Z: 18 22.793 2.059 0.917 0.548 0.882 0.588 CB 1.516 18 residues pruned to eliminate duplicates Z: 13 22.386 2.170 1.019 0.642 0.833 0.667 CB 1.550 13 residues pruned to eliminate duplicates Z: 20 19.086 2.020 0.858 0.509 0.842 0.316 CB 1.373 20 residues pruned to eliminate duplicates Z: 42 19.781 1.965 0.540 0.449 0.854 0.512 CB 1.261 42 residues pruned to eliminate duplicates Z: 62 33.213 2.084 0.784 0.495 0.836 0.574 CB 1.375 62 residues pruned to eliminate duplicates Z: 32 16.152 1.974 0.591 0.348 0.871 0.516 CB 1.251 32 residues pruned to eliminate duplicates Z: 22 13.321 1.962 0.548 0.403 0.857 0.667 CB 1.236 22 residues pruned to eliminate duplicates Z: 22 13.727 2.003 0.576 0.385 0.857 0.714 CB 1.251 22 residues pruned to eliminate duplicates Z: 25 14.096 1.953 0.691 0.340 0.833 0.542 CB 1.245 25 residues pruned to eliminate duplicates Z: 21 14.644 2.075 0.557 0.375 0.850 0.700 CB 1.363 21 residues pruned to eliminate duplicates Z: 30 17.397 1.991 0.575 0.485 0.828 0.586 CB 1.264 30 residues pruned to eliminate duplicates Z: 20 15.283 2.145 0.517 0.389 0.895 0.632 CB 1.355 20 residues pruned to eliminate duplicates Z: 28 19.674 2.124 0.551 0.499 0.889 0.667 CB 1.295 28 residues pruned to eliminate duplicates Z: 21 12.043 2.064 0.467 0.381 0.850 0.700 CB 1.188 21 residues pruned to eliminate duplicates Z: 28 21.185 2.114 0.625 0.511 0.889 0.667 CB 1.321 28 residues pruned to eliminate duplicates Z: 21 14.638 2.077 0.619 0.393 0.850 0.550 CB 1.283 21 residues pruned to eliminate duplicates Z: 21 13.529 2.082 0.557 0.373 0.850 0.600 CB 1.258 21 residues pruned to eliminate duplicates Z: 24 14.385 2.054 0.654 0.379 0.826 0.609 CB 1.217 24 residues pruned to eliminate duplicates Z: 21 14.915 2.121 0.658 0.377 0.800 0.600 CB 1.351 21 residues pruned to eliminate duplicates Z: 23 14.381 1.961 0.702 0.365 0.818 0.545 CB 1.298 23 residues pruned to eliminate duplicates Z: 20 14.076 2.109 0.627 0.383 0.789 0.526 CB 1.349 20 residues pruned to eliminate duplicates Z: 20 15.422 2.117 0.534 0.391 0.895 0.526 CB 1.366 20 residues pruned to eliminate duplicates Z: 28 20.930 2.114 0.620 0.494 0.889 0.593 CB 1.332 28 residues pruned to eliminate duplicates Z: 22 13.790 2.015 0.655 0.410 0.857 0.429 CB 1.157 22 residues pruned to eliminate duplicates Z: 39 20.606 1.980 0.743 0.460 0.789 0.579 CB 1.278 39 residues pruned to eliminate duplicates Z: 35 19.127 2.010 0.581 0.487 0.824 0.588 CB 1.270 35 residues pruned to eliminate duplicates Z: 10 8.563 1.739 0.350 0.576 0.778 0.444 N 1.452 10 residues pruned to eliminate duplicates Z: 29 22.776 2.081 0.757 0.475 0.929 0.643 CB 1.300 29 residues pruned to eliminate duplicates Z: 19 14.708 1.839 0.756 0.540 0.833 0.444 CB 1.238 19 residues pruned to eliminate duplicates Z: 37 20.078 1.949 0.616 0.531 0.861 0.667 CB 1.197 37 residues pruned to eliminate duplicates Z: 17 15.514 1.882 0.581 0.605 0.938 0.562 CB 1.259 17 residues pruned to eliminate duplicates Z: 30 19.592 2.014 0.767 0.451 0.828 0.517 CB 1.299 30 residues pruned to eliminate duplicates Z: 57 25.874 1.995 0.652 0.435 0.875 0.571 CB 1.282 57 residues pruned to eliminate duplicates Z: 37 21.255 1.961 0.540 0.527 0.889 0.667 CB 1.285 37 residues pruned to eliminate duplicates Z: 36 20.519 1.986 0.652 0.495 0.829 0.571 CB 1.282 36 residues pruned to eliminate duplicates Z: 9 9.364 1.839 0.653 0.518 0.750 0.625 CB 1.426 9 residues pruned to eliminate duplicates Z: 15 16.990 1.967 0.667 0.601 0.786 0.500 CA 1.600 15 residues pruned to eliminate duplicates Z: 36 19.216 2.042 0.605 0.450 0.800 0.429 CB 1.304 36 residues pruned to eliminate duplicates Z: 26 16.683 1.962 0.596 0.395 0.880 0.640 CB 1.354 26 residues pruned to eliminate duplicates Z: 12 9.486 1.717 0.658 0.425 0.818 0.545 CB 1.327 12 residues pruned to eliminate duplicates Z: 37 20.208 1.967 0.593 0.430 0.917 0.667 CB 1.261 11 residues pruned to eliminate duplicates Z: 6 4.744 1.621 0.944 0.290 0.800 0.400 CB 1.066 6 residues pruned to eliminate duplicates Z: 22 14.396 1.915 0.558 0.527 1.000 0.810 CB 1.025 22 residues pruned to eliminate duplicates Z: 23 16.582 1.874 0.618 0.475 0.955 0.727 CB 1.253 23 residues pruned to eliminate duplicates Z: 24 15.016 1.855 0.656 0.489 0.913 0.826 CB 1.130 24 residues pruned to eliminate duplicates Z: 22 17.833 1.904 0.773 0.520 1.000 0.810 CB 1.131 22 residues pruned to eliminate duplicates Z: 24 15.352 1.909 0.565 0.489 1.000 0.826 CB 1.084 24 residues pruned to eliminate duplicates Z: 22 16.974 1.944 0.680 0.475 1.000 0.810 CB 1.162 24 residues pruned to eliminate duplicates 252 residues left after pruning, divided into chains as follows: A: 128 B: 124 CC for partial structure against native data = 42.14 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.420, Connect. = 0.756 for dens.mod. cycle 1 = 0.300, Contrast = 0.484, Connect. = 0.780 for dens.mod. cycle 2 = 0.300, Contrast = 0.571, Connect. = 0.802 for dens.mod. cycle 3 = 0.300, Contrast = 0.578, Connect. = 0.804 for dens.mod. cycle 4 = 0.300, Contrast = 0.588, Connect. = 0.805 for dens.mod. cycle 5 = 0.300, Contrast = 0.592, Connect. = 0.807 for dens.mod. cycle 6 = 0.300, Contrast = 0.597, Connect. = 0.808 for dens.mod. cycle 7 = 0.300, Contrast = 0.600, Connect. = 0.809 for dens.mod. cycle 8 = 0.300, Contrast = 0.602, Connect. = 0.809 for dens.mod. cycle 9 = 0.300, Contrast = 0.603, Connect. = 0.810 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1292 peaks > 0.5 sigma used to seed fragment search Space for about 304 unique residues taking solvent into account 299 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 28 25.091 2.170 0.764 0.577 0.852 0.593 CB 1.375 B: 42 28.955 2.066 0.808 0.492 0.902 0.634 CB 1.352 7 residues pruned to eliminate duplicates C: 23 30.417 2.207 1.116 0.589 0.818 0.682 CB 1.559 23 residues pruned to eliminate duplicates D: 10 13.499 2.189 0.703 0.515 0.778 0.556 CA 1.529 10 residues pruned to eliminate duplicates E: 11 19.852 2.320 0.708 0.646 0.900 0.600 CB 1.535 11 residues pruned to eliminate duplicates F: 42 25.709 2.108 0.875 0.433 0.780 0.463 CB 1.395 G: 38 29.942 2.209 0.763 0.494 0.919 0.649 CB 1.384 7 residues pruned to eliminate duplicates H: 15 24.368 2.179 0.925 0.590 1.000 0.714 CB 1.425 15 residues pruned to eliminate duplicates I: 63 34.559 2.196 0.828 0.460 0.806 0.532 CB 1.412 64 residues pruned to eliminate duplicates J: 25 26.138 2.218 0.766 0.554 0.875 0.500 CB 1.477 25 residues pruned to eliminate duplicates K: 7 16.372 2.076 0.642 0.645 1.000 0.667 N 1.712 7 residues pruned to eliminate duplicates L: 25 18.625 1.982 0.637 0.559 0.958 0.875 CB 1.155 11 residues pruned to eliminate duplicates M: 20 14.116 2.001 0.564 0.459 0.842 0.632 CB 1.281 9 residues pruned to eliminate duplicates N: 39 29.353 2.216 0.775 0.454 0.921 0.737 CB 1.378 39 residues pruned to eliminate duplicates O: 10 16.896 1.968 0.799 0.554 1.000 0.889 CB 1.509 10 residues pruned to eliminate duplicates P: 17 19.625 2.167 1.005 0.528 0.812 0.625 CB 1.352 17 residues pruned to eliminate duplicates Q: 37 26.441 2.147 0.621 0.491 0.889 0.500 CB 1.438 20 residues pruned to eliminate duplicates R: 33 18.389 1.955 0.554 0.444 0.906 0.688 CB 1.250 3 residues pruned to eliminate duplicates S: 17 14.257 1.983 0.518 0.418 0.875 0.500 CB 1.474 17 residues pruned to eliminate duplicates T: 28 23.428 2.126 0.732 0.510 0.852 0.630 CB 1.422 28 residues pruned to eliminate duplicates U: 21 23.650 2.095 0.828 0.549 0.900 0.650 CB 1.462 21 residues pruned to eliminate duplicates V: 12 19.410 2.140 0.767 0.635 0.909 0.636 CB 1.499 12 residues pruned to eliminate duplicates W: 45 28.833 2.153 0.676 0.441 0.909 0.659 CB 1.408 44 residues pruned to eliminate duplicates X: 26 23.379 2.014 0.852 0.463 0.880 0.520 CB 1.479 26 residues pruned to eliminate duplicates Y: 11 28.154 2.231 1.191 0.657 1.000 0.700 CB 1.574 11 residues pruned to eliminate duplicates Z: 21 19.944 2.066 0.902 0.446 0.850 0.500 CB 1.411 21 residues pruned to eliminate duplicates Z: 23 9.205 1.738 0.502 0.363 0.682 0.500 CB 1.277 23 residues pruned to eliminate duplicates Z: 11 17.281 1.895 0.765 0.685 1.000 0.900 CB 1.379 Z: 9 10.682 1.779 0.602 0.596 0.875 0.500 CB 1.382 Z: 29 16.515 2.045 0.639 0.467 0.786 0.607 CB 1.226 Z: 21 18.429 2.216 0.729 0.424 0.900 0.500 CB 1.293 21 residues pruned to eliminate duplicates Z: 29 18.707 2.038 0.637 0.490 0.857 0.643 CB 1.248 29 residues pruned to eliminate duplicates Z: 23 14.984 1.962 0.530 0.442 0.955 0.636 CB 1.183 25 residues pruned to eliminate duplicates Z: 22 25.638 2.134 0.896 0.563 0.952 0.619 CB 1.366 22 residues pruned to eliminate duplicates Z: 98 42.625 2.175 0.766 0.455 0.856 0.577 CB 1.379 98 residues pruned to eliminate duplicates Z: 20 17.408 2.017 0.745 0.454 0.895 0.579 CB 1.329 20 residues pruned to eliminate duplicates Z: 8 14.588 2.061 1.063 0.674 0.857 0.714 CA 1.289 8 residues pruned to eliminate duplicates Z: 13 15.482 2.045 1.298 0.451 0.667 0.500 CB 1.500 13 residues pruned to eliminate duplicates Z: 71 31.036 2.016 0.657 0.470 0.886 0.629 CB 1.292 71 residues pruned to eliminate duplicates Z: 13 11.366 1.946 0.687 0.554 0.833 0.583 CB 1.138 13 residues pruned to eliminate duplicates Z: 42 22.286 1.972 0.852 0.480 0.805 0.537 CB 1.209 42 residues pruned to eliminate duplicates Z: 12 6.927 1.748 0.736 0.375 0.636 0.545 CB 1.236 12 residues pruned to eliminate duplicates Z: 11 8.972 1.821 0.416 0.493 0.800 0.500 CB 1.385 11 residues pruned to eliminate duplicates Z: 15 17.443 1.988 1.173 0.438 0.857 0.500 CB 1.342 15 residues pruned to eliminate duplicates Z: 34 22.270 1.946 0.739 0.504 0.939 0.788 CB 1.215 34 residues pruned to eliminate duplicates Z: 21 20.637 1.960 0.894 0.582 0.900 0.650 CB 1.276 12 residues pruned to eliminate duplicates Z: 44 29.727 2.194 0.676 0.474 0.907 0.512 CB 1.396 44 residues pruned to eliminate duplicates Z: 24 18.097 1.945 0.848 0.494 0.957 0.739 CB 1.104 24 residues pruned to eliminate duplicates Z: 45 27.417 2.170 0.828 0.462 0.818 0.568 CB 1.325 46 residues pruned to eliminate duplicates Z: 12 11.893 1.872 0.459 0.599 0.818 0.455 CB 1.460 9 residues pruned to eliminate duplicates Z: 43 31.433 2.133 0.800 0.534 0.905 0.619 CB 1.351 43 residues pruned to eliminate duplicates Z: 17 13.962 1.786 0.546 0.512 0.938 0.750 CB 1.333 17 residues pruned to eliminate duplicates Z: 43 32.556 2.143 0.709 0.501 0.952 0.595 CB 1.440 43 residues pruned to eliminate duplicates Z: 11 4.829 1.618 0.026 0.370 0.900 0.600 N 1.175 Z: 8 5.661 1.824 0.088 0.361 0.857 0.571 CA 1.462 8 residues pruned to eliminate duplicates Z: 34 19.419 1.939 0.642 0.455 0.909 0.697 CB 1.223 34 residues pruned to eliminate duplicates Z: 11 13.789 2.110 0.511 0.415 1.000 0.500 CB 1.495 11 residues pruned to eliminate duplicates Z: 23 18.520 2.056 0.682 0.492 0.909 0.682 CB 1.266 23 residues pruned to eliminate duplicates Z: 34 22.541 2.099 0.700 0.444 0.848 0.515 CB 1.373 34 residues pruned to eliminate duplicates Z: 20 13.603 1.941 0.662 0.436 0.789 0.526 CB 1.309 20 residues pruned to eliminate duplicates Z: 6 3.756 1.890 -0.208 0.811 1.000 0.800 CB 0.856 Z: 37 18.349 1.967 0.613 0.405 0.778 0.444 CB 1.368 37 residues pruned to eliminate duplicates Z: 21 8.999 1.832 0.406 0.321 0.800 0.500 CB 1.190 21 residues pruned to eliminate duplicates Z: 19 25.866 2.133 0.791 0.617 0.944 0.722 CB 1.513 19 residues pruned to eliminate duplicates Z: 17 12.233 1.956 0.716 0.420 0.750 0.562 CB 1.320 17 residues pruned to eliminate duplicates Z: 7 5.714 1.797 -0.038 0.637 0.833 0.667 CB 1.425 Z: 27 24.965 2.061 0.902 0.525 0.885 0.577 CB 1.377 27 residues pruned to eliminate duplicates Z: 11 4.406 1.640 0.067 0.394 0.600 0.400 C 1.485 11 residues pruned to eliminate duplicates Z: 32 18.178 1.951 0.568 0.505 0.935 0.677 CB 1.135 32 residues pruned to eliminate duplicates Z: 23 18.836 1.910 0.696 0.518 0.955 0.727 CB 1.276 22 residues pruned to eliminate duplicates Z: 58 31.415 2.163 0.693 0.453 0.877 0.579 CB 1.360 58 residues pruned to eliminate duplicates Z: 17 12.497 2.061 0.402 0.521 0.875 0.500 CA 1.210 17 residues pruned to eliminate duplicates Z: 16 10.991 1.899 0.832 0.404 0.800 0.600 CB 1.127 16 residues pruned to eliminate duplicates Z: 16 18.983 1.932 0.960 0.536 0.933 0.733 CB 1.339 16 residues pruned to eliminate duplicates Z: 22 14.736 1.961 0.439 0.464 0.905 0.762 CB 1.307 22 residues pruned to eliminate duplicates Z: 38 21.374 2.108 0.693 0.394 0.838 0.649 CB 1.314 38 residues pruned to eliminate duplicates Z: 48 26.166 1.999 0.849 0.510 0.894 0.532 CB 1.145 35 residues pruned to eliminate duplicates Z: 54 23.260 1.955 0.631 0.495 0.830 0.604 CB 1.212 54 residues pruned to eliminate duplicates Z: 9 7.943 1.824 0.221 0.573 0.875 0.625 CB 1.343 6 residues pruned to eliminate duplicates Z: 16 11.995 2.006 0.647 0.444 0.867 0.533 CB 1.146 16 residues pruned to eliminate duplicates Z: 30 18.420 2.026 0.550 0.482 0.862 0.621 CB 1.287 30 residues pruned to eliminate duplicates Z: 31 14.366 1.804 0.636 0.434 0.833 0.533 CB 1.142 31 residues pruned to eliminate duplicates Z: 21 12.433 2.072 0.496 0.350 0.850 0.450 CB 1.241 21 residues pruned to eliminate duplicates Z: 57 33.663 2.157 0.771 0.472 0.875 0.625 CB 1.385 57 residues pruned to eliminate duplicates Z: 24 18.667 2.017 0.632 0.511 0.957 0.826 CB 1.223 24 residues pruned to eliminate duplicates Z: 21 17.008 2.031 0.715 0.565 0.850 0.600 CB 1.206 21 residues pruned to eliminate duplicates Z: 24 28.911 2.216 1.067 0.580 0.826 0.696 CB 1.474 24 residues pruned to eliminate duplicates Z: 32 19.610 1.880 0.788 0.544 0.935 0.677 CB 1.073 32 residues pruned to eliminate duplicates Z: 21 14.348 1.917 0.871 0.442 0.850 0.650 CB 1.118 21 residues pruned to eliminate duplicates Z: 28 22.499 2.129 0.705 0.504 0.889 0.741 CB 1.337 28 residues pruned to eliminate duplicates Z: 23 17.183 1.987 0.725 0.535 0.909 0.682 CB 1.136 23 residues pruned to eliminate duplicates Z: 23 20.976 2.022 0.678 0.596 0.909 0.682 CB 1.322 23 residues pruned to eliminate duplicates Z: 13 11.531 1.903 0.856 0.424 0.667 0.500 CB 1.529 13 residues pruned to eliminate duplicates Z: 12 13.257 1.897 0.613 0.534 0.909 0.727 CA 1.390 12 residues pruned to eliminate duplicates Z: 27 17.217 2.107 0.502 0.455 0.885 0.500 CB 1.263 27 residues pruned to eliminate duplicates Z: 12 10.674 1.760 0.706 0.459 0.818 0.545 CB 1.365 14 residues pruned to eliminate duplicates Z: 9 5.169 1.723 0.048 0.395 1.000 0.375 CB 1.131 9 residues pruned to eliminate duplicates Z: 22 23.764 2.082 1.161 0.528 0.810 0.667 CB 1.385 22 residues pruned to eliminate duplicates Z: 19 12.257 2.072 0.621 0.302 0.889 0.500 CB 1.207 19 residues pruned to eliminate duplicates Z: 22 20.152 2.017 0.608 0.547 1.000 0.905 CB 1.296 22 residues pruned to eliminate duplicates Z: 6 2.054 1.355 0.020 0.299 0.800 0.400 C 1.040 Z: 31 17.472 1.989 0.572 0.449 0.833 0.567 CB 1.290 31 residues pruned to eliminate duplicates Z: 43 21.031 1.913 0.793 0.464 0.810 0.524 CB 1.212 43 residues pruned to eliminate duplicates Z: 22 22.434 2.056 0.978 0.533 0.857 0.524 CB 1.359 22 residues pruned to eliminate duplicates Z: 18 16.885 2.116 0.791 0.514 0.765 0.588 CB 1.393 18 residues pruned to eliminate duplicates Z: 8 5.115 1.674 0.186 0.416 0.857 0.571 C 1.241 6 residues pruned to eliminate duplicates Z: 29 13.050 1.819 0.443 0.305 0.893 0.429 CB 1.308 29 residues pruned to eliminate duplicates Z: 6 4.529 1.700 -0.052 0.722 0.800 0.600 O 1.286 Z: 27 18.032 2.030 0.545 0.465 0.885 0.538 CB 1.321 27 residues pruned to eliminate duplicates Z: 33 25.596 2.046 0.700 0.548 0.938 0.688 CB 1.324 33 residues pruned to eliminate duplicates Z: 19 13.115 2.166 0.312 0.420 0.889 0.611 CB 1.331 19 residues pruned to eliminate duplicates Z: 10 5.499 1.601 -0.052 0.625 0.889 0.667 CB 1.208 Z: 15 15.368 2.028 0.584 0.509 1.000 0.786 CB 1.267 15 residues pruned to eliminate duplicates Z: 19 22.489 2.041 0.729 0.568 0.944 0.667 CB 1.489 19 residues pruned to eliminate duplicates Z: 10 7.791 1.776 0.507 0.438 0.778 0.444 CB 1.330 10 residues pruned to eliminate duplicates Z: 10 6.569 1.809 0.614 0.323 0.778 0.444 CB 1.171 10 residues pruned to eliminate duplicates Z: 14 8.859 1.823 0.194 0.589 0.923 0.846 CB 1.123 14 residues pruned to eliminate duplicates Z: 8 6.296 1.837 0.491 0.428 0.857 0.286 CB 1.093 8 residues pruned to eliminate duplicates Z: 8 4.808 1.575 0.029 0.595 1.000 0.571 CB 1.024 Z: 28 27.447 2.098 0.736 0.543 0.926 0.593 CB 1.502 28 residues pruned to eliminate duplicates Z: 10 11.010 2.085 0.691 0.668 0.778 0.556 CB 1.146 10 residues pruned to eliminate duplicates Z: 72 38.327 2.049 0.791 0.555 0.930 0.662 CB 1.265 76 residues pruned to eliminate duplicates Z: 46 23.113 1.952 0.729 0.448 0.867 0.578 CB 1.243 46 residues pruned to eliminate duplicates Z: 92 38.300 2.070 0.705 0.471 0.901 0.549 CB 1.300 92 residues pruned to eliminate duplicates Z: 10 11.544 1.633 0.959 0.511 0.889 0.333 N 1.338 Z: 49 18.957 1.894 0.591 0.387 0.771 0.438 CB 1.329 49 residues pruned to eliminate duplicates Z: 25 17.551 1.959 0.594 0.475 0.958 0.667 CB 1.229 25 residues pruned to eliminate duplicates Z: 57 25.418 1.950 0.643 0.447 0.893 0.679 CB 1.254 39 residues pruned to eliminate duplicates Z: 69 35.903 2.116 0.829 0.504 0.824 0.574 CB 1.361 69 residues pruned to eliminate duplicates Z: 21 21.587 2.005 0.754 0.572 0.950 0.800 CB 1.348 23 residues pruned to eliminate duplicates Z: 6 6.838 1.569 0.766 0.591 0.800 0.800 N 1.265 6 residues pruned to eliminate duplicates Z: 23 18.219 2.004 0.696 0.572 0.955 0.591 CB 1.117 23 residues pruned to eliminate duplicates Z: 79 32.140 2.041 0.638 0.446 0.885 0.526 CB 1.301 47 residues pruned to eliminate duplicates Z: 54 22.488 1.971 0.631 0.455 0.887 0.566 CB 1.135 54 residues pruned to eliminate duplicates Z: 32 17.515 1.973 0.476 0.419 0.968 0.548 CB 1.214 32 residues pruned to eliminate duplicates Z: 53 33.199 2.103 0.783 0.489 0.904 0.615 CB 1.374 53 residues pruned to eliminate duplicates Z: 65 31.305 2.057 0.605 0.479 0.922 0.547 CB 1.314 65 residues pruned to eliminate duplicates Z: 7 6.710 1.681 0.754 0.536 0.833 0.500 CB 1.077 7 residues pruned to eliminate duplicates Z: 19 13.281 2.172 0.878 0.348 0.722 0.500 CB 1.253 19 residues pruned to eliminate duplicates Z: 13 4.621 1.543 0.416 0.423 0.667 0.417 CB 0.991 Z: 38 26.807 2.100 0.888 0.483 0.811 0.622 CB 1.395 38 residues pruned to eliminate duplicates Z: 27 22.755 2.077 0.815 0.528 0.808 0.692 CB 1.426 11 residues pruned to eliminate duplicates Z: 10 18.896 2.031 0.999 0.738 0.889 0.778 CB 1.410 Z: 6 8.038 2.011 -0.146 0.730 1.000 0.400 C 1.701 3 residues pruned to eliminate duplicates Z: 12 7.395 1.543 0.494 0.608 0.727 0.545 CB 1.200 Z: 20 17.210 2.000 0.995 0.453 0.842 0.474 CB 1.233 20 residues pruned to eliminate duplicates Z: 23 12.118 1.931 0.488 0.445 0.864 0.500 CB 1.102 23 residues pruned to eliminate duplicates Z: 40 20.360 2.103 0.846 0.400 0.769 0.615 CB 1.212 40 residues pruned to eliminate duplicates Z: 44 20.699 1.944 0.683 0.435 0.884 0.535 CB 1.169 56 residues pruned to eliminate duplicates 6 1.502 1.542 -0.245 0.314 1.000 0.200 N 0.709 ? Z: 6 4.083 1.793 0.277 0.492 0.800 0.600 CB 1.004 4 residues pruned to eliminate duplicates Z: 15 15.516 2.001 0.485 0.633 1.000 0.857 CB 1.232 15 residues pruned to eliminate duplicates Z: 15 6.570 1.710 0.345 0.471 0.643 0.571 CB 1.224 21 residues pruned to eliminate duplicates Z: 34 19.640 1.906 0.742 0.493 0.879 0.636 CB 1.180 34 residues pruned to eliminate duplicates Z: 52 27.497 2.011 0.777 0.452 0.863 0.647 CB 1.312 52 residues pruned to eliminate duplicates Z: 16 11.505 1.975 0.554 0.435 0.933 0.667 CB 1.109 16 residues pruned to eliminate duplicates Z: 9 6.316 1.954 0.285 0.311 0.750 0.500 CB 1.461 17 residues pruned to eliminate duplicates Z: 6 2.515 1.603 0.355 0.300 0.600 0.400 CB 1.079 Z: 7 2.615 1.704 0.321 0.545 0.833 0.500 CB 0.544 Z: 27 22.396 2.064 0.735 0.519 0.885 0.538 CB 1.360 27 residues pruned to eliminate duplicates Z: 9 10.967 1.917 1.037 0.623 0.875 0.625 CB 1.010 7 1.831 1.673 0.275 0.242 0.500 0.333 CB 0.945 ? Z: 10 8.349 1.706 0.735 0.366 0.889 0.556 CB 1.221 10 residues pruned to eliminate duplicates Z: 38 25.370 1.987 0.852 0.534 0.865 0.676 CB 1.267 38 residues pruned to eliminate duplicates Z: 24 30.183 2.126 1.173 0.560 0.870 0.609 CB 1.479 24 residues pruned to eliminate duplicates Z: 39 27.477 2.181 0.724 0.471 0.895 0.605 CB 1.365 49 residues pruned to eliminate duplicates Z: 15 14.405 2.005 0.465 0.631 0.929 0.714 CB 1.249 15 residues pruned to eliminate duplicates Z: 13 12.978 1.854 0.201 0.687 1.000 0.667 CB 1.417 14 residues pruned to eliminate duplicates Z: 16 17.964 2.027 0.575 0.598 1.000 0.800 CB 1.323 16 residues pruned to eliminate duplicates Z: 21 18.409 2.137 0.718 0.544 0.850 0.650 CB 1.263 21 residues pruned to eliminate duplicates Z: 7 23.500 1.958 1.348 0.680 1.000 0.833 C 1.769 7 residues pruned to eliminate duplicates Z: 37 31.408 2.110 0.796 0.570 0.944 0.667 CB 1.367 37 residues pruned to eliminate duplicates Z: 18 17.588 1.921 0.747 0.508 0.941 0.588 CB 1.339 18 residues pruned to eliminate duplicates Z: 9 5.264 1.432 0.623 0.516 0.750 0.625 CB 1.051 Z: 33 23.754 2.144 0.907 0.374 0.781 0.562 CB 1.504 33 residues pruned to eliminate duplicates Z: 41 32.631 2.135 0.863 0.484 0.925 0.550 CB 1.424 41 residues pruned to eliminate duplicates Z: 9 4.533 1.726 0.087 0.455 0.875 0.500 CB 1.022 5 residues pruned to eliminate duplicates Z: 6 3.502 1.697 0.313 0.613 1.000 0.600 CB 0.631 Z: 14 12.940 2.146 0.537 0.369 0.923 0.538 CB 1.356 14 residues pruned to eliminate duplicates Z: 34 21.838 1.993 0.626 0.510 0.909 0.788 CB 1.277 34 residues pruned to eliminate duplicates Z: 18 13.332 1.796 0.772 0.393 0.765 0.529 CB 1.489 18 residues pruned to eliminate duplicates Z: 29 24.741 2.041 0.771 0.528 0.857 0.679 CB 1.468 29 residues pruned to eliminate duplicates Z: 22 17.685 2.042 0.591 0.547 0.905 0.476 CB 1.254 22 residues pruned to eliminate duplicates Z: 8 14.094 1.775 0.599 0.825 1.000 0.857 CA 1.417 Z: 6 2.737 1.508 0.649 0.319 0.800 0.400 CB 0.751 Z: 6 4.509 1.679 0.727 0.494 0.600 0.600 CB 1.166 6 residues pruned to eliminate duplicates Z: 12 5.139 1.612 0.419 0.400 0.727 0.545 CB 1.035 Z: 6 7.156 1.773 0.413 0.652 1.000 0.800 CB 1.110 Z: 7 3.123 1.810 -0.022 0.481 0.667 0.500 CB 1.101 Z: 41 33.942 2.178 0.910 0.529 0.875 0.675 CB 1.433 41 residues pruned to eliminate duplicates Z: 9 3.013 1.823 -0.042 0.448 0.750 0.625 CB 0.857 9 residues pruned to eliminate duplicates Z: 11 12.197 2.100 0.390 0.472 0.900 0.500 CB 1.510 11 residues pruned to eliminate duplicates Z: 8 7.986 1.838 -0.177 0.791 1.000 0.857 CB 1.546 7 residues pruned to eliminate duplicates Z: 19 20.883 1.925 0.709 0.638 1.000 0.833 CB 1.316 19 residues pruned to eliminate duplicates Z: 16 15.812 2.083 0.646 0.510 0.867 0.533 CB 1.359 16 residues pruned to eliminate duplicates Z: 31 20.560 1.977 0.625 0.458 0.900 0.467 CB 1.355 31 residues pruned to eliminate duplicates 7 1.498 1.585 -0.180 0.376 0.667 0.500 CB 0.806 ? Z: 12 4.966 1.705 -0.018 0.374 0.818 0.636 CB 1.250 8 residues pruned to eliminate duplicates Z: 6 2.200 1.506 -0.095 0.482 0.800 0.600 N 0.919 Z: 21 18.887 1.997 0.612 0.541 0.950 0.850 CB 1.326 21 residues pruned to eliminate duplicates Z: 6 2.480 1.514 0.108 0.507 0.800 0.600 CB 0.820 Z: 16 20.609 2.040 0.782 0.595 0.933 0.667 CB 1.432 16 residues pruned to eliminate duplicates Z: 21 11.722 2.034 0.565 0.403 0.750 0.500 CB 1.216 21 residues pruned to eliminate duplicates Z: 32 21.296 2.105 0.506 0.488 0.903 0.548 CB 1.352 44 residues pruned to eliminate duplicates Z: 9 10.234 2.025 0.614 0.450 0.875 0.500 CB 1.331 9 residues pruned to eliminate duplicates Z: 14 17.405 1.801 0.921 0.582 0.846 0.692 N 1.523 14 residues pruned to eliminate duplicates Z: 6 2.471 1.658 0.029 0.449 0.800 0.400 CB 0.853 6 residues pruned to eliminate duplicates Z: 12 7.311 1.710 0.464 0.487 0.818 0.636 CB 1.090 4 residues pruned to eliminate duplicates Z: 27 24.015 2.040 1.075 0.565 0.769 0.615 CB 1.359 27 residues pruned to eliminate duplicates Z: 11 15.571 1.803 0.844 0.643 0.900 0.600 CA 1.440 11 residues pruned to eliminate duplicates Z: 10 2.986 1.666 0.292 0.186 0.667 0.333 CB 1.011 Z: 10 13.115 1.879 0.710 0.509 0.889 0.778 CA 1.517 10 residues pruned to eliminate duplicates Z: 7 4.507 1.658 0.154 0.551 0.833 0.333 CB 1.099 9 residues pruned to eliminate duplicates Z: 6 3.970 1.653 0.145 0.565 1.000 0.400 CB 0.881 6 residues pruned to eliminate duplicates Z: 51 43.567 2.161 0.963 0.541 0.940 0.640 CB 1.484 51 residues pruned to eliminate duplicates Z: 30 19.519 1.980 0.743 0.504 0.897 0.586 CB 1.166 30 residues pruned to eliminate duplicates 6 1.941 1.483 0.171 0.650 0.600 0.600 CB 0.724 ? Z: 29 19.598 2.067 0.608 0.509 0.893 0.643 CB 1.237 29 residues pruned to eliminate duplicates Z: 24 15.080 1.890 0.566 0.471 0.913 0.609 CB 1.198 24 residues pruned to eliminate duplicates Z: 65 33.944 2.181 0.784 0.405 0.875 0.562 CB 1.377 65 residues pruned to eliminate duplicates Z: 37 30.678 2.145 0.934 0.477 0.889 0.611 CB 1.420 37 residues pruned to eliminate duplicates Z: 50 25.598 1.957 0.652 0.511 0.898 0.714 CB 1.246 43 residues pruned to eliminate duplicates Z: 15 7.733 1.843 0.411 0.485 0.786 0.429 CB 1.027 15 residues pruned to eliminate duplicates Z: 49 27.771 1.984 0.792 0.482 0.833 0.521 CB 1.377 49 residues pruned to eliminate duplicates Z: 27 20.720 2.100 0.795 0.495 0.846 0.615 CB 1.280 27 residues pruned to eliminate duplicates Z: 25 13.260 1.824 1.009 0.319 0.708 0.500 CB 1.273 37 residues pruned to eliminate duplicates 6 0.646 1.287 -0.254 0.414 0.600 0.400 CB 0.549 ? Z: 7 5.504 1.564 -0.159 0.799 1.000 0.667 N 1.315 7 residues pruned to eliminate duplicates Z: 11 11.806 2.057 0.858 0.453 0.700 0.600 CA 1.465 11 residues pruned to eliminate duplicates Z: 11 17.608 1.970 0.745 0.651 1.000 0.800 CB 1.407 11 residues pruned to eliminate duplicates 9 1.841 1.705 -0.034 0.283 0.500 0.375 CB 1.010 ? Z: 22 20.809 2.017 0.750 0.496 0.952 0.667 CB 1.356 22 residues pruned to eliminate duplicates Z: 6 6.257 1.823 -0.008 0.597 1.000 0.600 O 1.409 6 residues pruned to eliminate duplicates Z: 21 13.437 1.930 0.553 0.446 0.800 0.550 CB 1.324 21 residues pruned to eliminate duplicates Z: 20 23.342 2.034 0.989 0.563 0.947 0.579 CB 1.315 20 residues pruned to eliminate duplicates Z: 25 17.735 2.021 0.538 0.417 0.875 0.625 CB 1.452 25 residues pruned to eliminate duplicates Z: 14 16.254 1.999 0.654 0.562 0.923 0.769 CB 1.391 14 residues pruned to eliminate duplicates Z: 23 12.660 1.863 0.658 0.396 0.909 0.545 CB 1.073 23 residues pruned to eliminate duplicates Z: 9 5.556 1.632 0.277 0.453 0.875 0.500 CB 1.129 7 residues pruned to eliminate duplicates Z: 7 4.428 1.748 0.935 0.256 0.500 0.500 N 1.415 7 residues pruned to eliminate duplicates Z: 8 2.056 1.671 -0.214 0.387 0.714 0.429 CB 0.934 Using tripeptides from previous cycle as seeds Z: 41 28.079 2.164 0.733 0.458 0.850 0.575 CB 1.453 41 residues pruned to eliminate duplicates Z: 28 19.810 2.103 0.496 0.457 0.852 0.407 CA 1.487 28 residues pruned to eliminate duplicates Z: 42 29.148 2.165 0.766 0.442 0.854 0.366 CB 1.480 42 residues pruned to eliminate duplicates Z: 17 17.157 2.132 0.420 0.490 1.000 0.562 CB 1.431 17 residues pruned to eliminate duplicates Z: 18 15.408 2.139 0.374 0.499 0.941 0.588 CB 1.352 18 residues pruned to eliminate duplicates Z: 18 17.949 2.067 0.855 0.475 0.882 0.647 CB 1.320 18 residues pruned to eliminate duplicates Z: 34 23.460 2.096 0.642 0.518 0.909 0.636 CB 1.282 34 residues pruned to eliminate duplicates Z: 47 22.781 2.052 0.646 0.469 0.783 0.565 CB 1.312 47 residues pruned to eliminate duplicates Z: 31 21.684 2.092 0.689 0.479 0.833 0.467 CB 1.373 31 residues pruned to eliminate duplicates Z: 47 28.651 2.121 0.661 0.505 0.870 0.543 CB 1.371 47 residues pruned to eliminate duplicates Z: 69 37.043 2.108 0.788 0.513 0.897 0.559 CB 1.311 69 residues pruned to eliminate duplicates Z: 19 17.892 2.066 0.737 0.463 0.889 0.556 CB 1.372 19 residues pruned to eliminate duplicates Z: 41 22.358 2.014 0.678 0.475 0.875 0.525 CB 1.226 41 residues pruned to eliminate duplicates Z: 57 38.918 2.179 0.951 0.515 0.893 0.554 CB 1.349 57 residues pruned to eliminate duplicates Z: 27 22.042 2.067 0.735 0.462 0.885 0.577 CB 1.416 27 residues pruned to eliminate duplicates Z: 12 18.697 2.296 1.124 0.461 0.727 0.545 CA 1.654 12 residues pruned to eliminate duplicates Z: 14 14.741 2.078 0.680 0.578 0.769 0.615 CB 1.413 14 residues pruned to eliminate duplicates Z: 29 32.119 2.166 1.030 0.493 0.929 0.536 CB 1.497 29 residues pruned to eliminate duplicates Z: 27 19.065 2.136 0.706 0.459 0.769 0.500 CB 1.391 27 residues pruned to eliminate duplicates Z: 54 36.120 2.130 0.895 0.510 0.868 0.509 CB 1.402 54 residues pruned to eliminate duplicates Z: 24 13.672 1.964 0.696 0.353 0.696 0.565 CA 1.443 24 residues pruned to eliminate duplicates Z: 21 15.916 1.963 0.844 0.428 0.800 0.500 CA 1.324 21 residues pruned to eliminate duplicates Z: 27 24.832 2.104 0.938 0.466 0.808 0.538 CB 1.530 27 residues pruned to eliminate duplicates Z: 30 24.299 2.065 1.030 0.451 0.828 0.483 CB 1.369 30 residues pruned to eliminate duplicates Z: 26 23.237 2.122 0.894 0.473 0.840 0.520 CB 1.414 26 residues pruned to eliminate duplicates Z: 43 25.564 2.132 0.835 0.441 0.786 0.500 CB 1.363 43 residues pruned to eliminate duplicates Z: 25 30.871 2.232 1.198 0.488 0.792 0.458 CB 1.642 25 residues pruned to eliminate duplicates Z: 14 22.015 2.186 0.961 0.603 0.846 0.615 CB 1.526 14 residues pruned to eliminate duplicates Z: 15 20.244 2.040 1.332 0.463 0.786 0.643 CB 1.502 15 residues pruned to eliminate duplicates Z: 14 20.469 2.162 0.921 0.560 0.846 0.769 CB 1.524 14 residues pruned to eliminate duplicates Z: 19 18.260 1.891 1.025 0.456 0.833 0.556 CB 1.411 19 residues pruned to eliminate duplicates Z: 17 16.255 2.022 1.037 0.461 0.750 0.625 CB 1.370 17 residues pruned to eliminate duplicates Z: 25 21.243 2.052 1.103 0.530 0.792 0.583 CB 1.232 25 residues pruned to eliminate duplicates Z: 20 16.264 2.104 0.806 0.537 0.789 0.632 CB 1.199 20 residues pruned to eliminate duplicates Z: 10 7.444 1.856 0.640 0.423 0.889 0.333 CB 0.993 10 residues pruned to eliminate duplicates Z: 17 21.340 2.094 0.816 0.571 0.938 0.625 CB 1.397 17 residues pruned to eliminate duplicates Z: 49 28.560 2.140 0.737 0.430 0.896 0.646 CB 1.331 49 residues pruned to eliminate duplicates Z: 18 8.404 1.820 0.415 0.406 0.824 0.471 CB 1.060 18 residues pruned to eliminate duplicates Z: 46 33.802 2.138 0.931 0.530 0.889 0.622 CB 1.333 46 residues pruned to eliminate duplicates Z: 47 26.984 2.175 0.671 0.402 0.891 0.565 CB 1.362 47 residues pruned to eliminate duplicates Z: 47 26.757 2.150 0.609 0.415 0.913 0.587 CB 1.365 47 residues pruned to eliminate duplicates Z: 47 27.383 2.139 0.664 0.405 0.913 0.543 CB 1.374 47 residues pruned to eliminate duplicates Z: 46 23.010 2.155 0.528 0.372 0.889 0.578 CB 1.343 46 residues pruned to eliminate duplicates Z: 43 25.919 2.197 0.614 0.404 0.905 0.571 CB 1.379 43 residues pruned to eliminate duplicates Z: 35 20.241 2.166 0.646 0.365 0.824 0.529 CB 1.368 35 residues pruned to eliminate duplicates Z: 46 29.144 2.165 0.716 0.458 0.889 0.600 CB 1.373 46 residues pruned to eliminate duplicates Z: 36 21.913 2.178 0.624 0.435 0.829 0.543 CB 1.351 36 residues pruned to eliminate duplicates Z: 71 29.872 2.060 0.721 0.422 0.800 0.557 CB 1.365 71 residues pruned to eliminate duplicates Z: 39 22.963 2.155 0.593 0.453 0.921 0.684 CB 1.236 19 residues pruned to eliminate duplicates Z: 6 3.128 1.824 0.708 0.289 0.800 0.400 CB 0.711 6 residues pruned to eliminate duplicates Z: 41 27.450 2.175 0.662 0.442 0.950 0.650 CB 1.343 40 residues pruned to eliminate duplicates Z: 6 7.082 2.050 0.636 0.482 0.800 0.000 CA 1.202 6 residues pruned to eliminate duplicates Z: 17 16.083 2.295 0.907 0.362 0.812 0.438 CB 1.312 17 residues pruned to eliminate duplicates Z: 26 16.829 2.087 0.849 0.305 0.840 0.520 CB 1.291 26 residues pruned to eliminate duplicates Z: 29 18.138 2.077 0.710 0.388 0.821 0.464 CB 1.323 24 residues pruned to eliminate duplicates Z: 6 4.147 2.009 0.580 0.409 0.800 0.600 CB 0.803 6 residues pruned to eliminate duplicates Z: 30 16.852 2.012 0.736 0.359 0.862 0.448 CB 1.210 30 residues pruned to eliminate duplicates Z: 39 28.655 2.209 0.802 0.461 0.895 0.579 CB 1.359 39 residues pruned to eliminate duplicates Z: 45 27.963 2.126 0.752 0.432 0.909 0.591 CB 1.335 45 residues pruned to eliminate duplicates Z: 49 27.390 2.137 0.689 0.490 0.896 0.667 CB 1.235 46 residues pruned to eliminate duplicates Z: 7 3.787 1.377 0.851 0.573 1.000 0.667 CB 0.565 7 residues pruned to eliminate duplicates Z: 41 22.324 2.090 0.716 0.439 0.850 0.550 CB 1.233 41 residues pruned to eliminate duplicates Z: 37 20.696 2.112 0.555 0.479 0.833 0.528 CB 1.287 37 residues pruned to eliminate duplicates Z: 19 23.830 2.113 0.746 0.592 0.944 0.667 CB 1.476 19 residues pruned to eliminate duplicates Z: 59 34.223 2.124 0.848 0.494 0.879 0.638 CB 1.310 49 residues pruned to eliminate duplicates Z: 6 5.346 1.680 0.500 0.416 1.000 0.600 CB 1.035 6 residues pruned to eliminate duplicates Z: 20 25.246 2.144 0.904 0.568 0.947 0.632 CB 1.403 20 residues pruned to eliminate duplicates Z: 10 12.613 2.068 0.611 0.474 0.889 0.556 CB 1.458 Z: 6 4.997 1.581 0.598 0.395 1.000 0.800 CA 0.989 6 residues pruned to eliminate duplicates Z: 34 18.081 1.928 0.626 0.453 0.879 0.636 CB 1.199 34 residues pruned to eliminate duplicates Z: 41 32.337 2.117 0.799 0.508 0.950 0.650 CB 1.402 51 residues pruned to eliminate duplicates Z: 34 19.630 1.924 0.564 0.472 0.939 0.636 CB 1.243 34 residues pruned to eliminate duplicates Z: 32 15.708 1.949 0.593 0.399 0.871 0.581 CB 1.161 32 residues pruned to eliminate duplicates Z: 50 19.009 1.942 0.586 0.395 0.816 0.531 CB 1.207 50 residues pruned to eliminate duplicates Z: 34 17.294 1.945 0.674 0.401 0.848 0.667 CB 1.209 34 residues pruned to eliminate duplicates Z: 61 36.606 2.153 0.879 0.475 0.950 0.683 CB 1.261 61 residues pruned to eliminate duplicates Z: 51 25.099 2.025 0.638 0.466 0.920 0.580 CB 1.204 51 residues pruned to eliminate duplicates Z: 26 16.306 1.943 0.699 0.422 0.920 0.680 CB 1.165 26 residues pruned to eliminate duplicates Z: 33 18.374 1.935 0.652 0.438 0.875 0.625 CB 1.238 33 residues pruned to eliminate duplicates Z: 32 18.199 1.972 0.557 0.439 0.903 0.677 CB 1.256 32 residues pruned to eliminate duplicates Z: 46 33.440 2.081 0.945 0.549 0.933 0.644 CB 1.258 46 residues pruned to eliminate duplicates Z: 34 18.260 1.945 0.533 0.451 0.909 0.576 CB 1.233 34 residues pruned to eliminate duplicates Z: 43 30.486 2.034 0.928 0.573 0.905 0.643 CB 1.235 43 residues pruned to eliminate duplicates Z: 35 18.040 1.948 0.585 0.429 0.912 0.618 CB 1.183 35 residues pruned to eliminate duplicates Z: 42 21.144 1.898 0.588 0.417 0.902 0.512 CB 1.325 42 residues pruned to eliminate duplicates Z: 33 19.011 1.919 0.673 0.474 0.906 0.594 CB 1.185 33 residues pruned to eliminate duplicates Z: 32 16.341 1.962 0.521 0.397 0.903 0.548 CB 1.214 32 residues pruned to eliminate duplicates Z: 11 8.114 1.755 0.355 0.395 0.900 0.400 CB 1.340 Z: 6 3.667 1.560 1.075 0.259 0.800 0.200 CA 0.834 6 residues pruned to eliminate duplicates Z: 23 23.484 2.131 0.629 0.537 0.909 0.727 CB 1.530 34 residues pruned to eliminate duplicates Z: 19 17.156 2.101 0.636 0.530 0.833 0.500 CB 1.370 19 residues pruned to eliminate duplicates Z: 34 25.568 2.138 0.688 0.525 0.848 0.636 CB 1.418 34 residues pruned to eliminate duplicates Z: 21 22.950 2.089 0.858 0.632 0.850 0.650 CB 1.374 21 residues pruned to eliminate duplicates Z: 43 31.262 2.080 0.799 0.527 0.881 0.595 CB 1.425 43 residues pruned to eliminate duplicates Z: 15 15.592 2.039 0.825 0.455 0.786 0.500 CB 1.491 15 residues pruned to eliminate duplicates Z: 27 30.924 2.153 0.863 0.580 0.923 0.731 CB 1.517 27 residues pruned to eliminate duplicates Z: 18 14.834 2.015 0.730 0.452 0.824 0.471 CB 1.317 18 residues pruned to eliminate duplicates Z: 41 24.162 2.017 0.707 0.464 0.850 0.575 CB 1.354 41 residues pruned to eliminate duplicates Z: 20 23.417 2.155 0.819 0.553 0.895 0.526 CB 1.454 20 residues pruned to eliminate duplicates Z: 26 24.533 2.139 0.797 0.568 0.880 0.600 CB 1.359 26 residues pruned to eliminate duplicates Z: 22 21.169 2.114 0.909 0.509 0.810 0.524 CB 1.401 22 residues pruned to eliminate duplicates Z: 23 19.147 1.986 0.923 0.535 0.864 0.545 CB 1.196 23 residues pruned to eliminate duplicates Z: 27 23.662 2.064 0.709 0.479 0.923 0.615 CB 1.455 27 residues pruned to eliminate duplicates Z: 26 20.827 2.019 0.724 0.491 0.840 0.600 CB 1.438 27 residues pruned to eliminate duplicates 6 1.744 1.314 0.303 0.426 0.800 0.400 CB 0.615 ? Z: 6 6.127 1.487 0.805 0.437 1.000 0.400 CA 1.090 6 residues pruned to eliminate duplicates Z: 43 22.941 2.035 0.601 0.515 0.881 0.571 CB 1.215 34 residues pruned to eliminate duplicates Z: 6 3.991 1.528 0.515 0.266 0.800 0.600 CA 1.258 6 residues pruned to eliminate duplicates Z: 46 27.992 2.073 0.519 0.506 0.933 0.600 CB 1.410 43 residues pruned to eliminate duplicates Z: 6 2.112 1.500 0.775 0.469 0.800 0.400 CB 0.457 6 residues pruned to eliminate duplicates Z: 28 25.399 2.079 0.801 0.528 0.926 0.741 CB 1.371 24 residues pruned to eliminate duplicates Z: 28 28.241 2.208 0.920 0.526 0.852 0.556 CB 1.467 28 residues pruned to eliminate duplicates Z: 11 21.276 2.325 0.685 0.595 1.000 0.600 CB 1.569 11 residues pruned to eliminate duplicates Z: 12 17.133 2.241 0.581 0.554 0.909 0.545 CB 1.522 12 residues pruned to eliminate duplicates Z: 30 23.061 2.079 0.718 0.519 0.793 0.517 CB 1.484 15 residues pruned to eliminate duplicates Z: 7 2.703 1.321 0.566 0.541 0.833 0.333 CB 0.615 Z: 6 4.896 1.741 0.285 0.284 1.000 0.200 CA 1.250 6 residues pruned to eliminate duplicates Z: 28 28.451 2.165 1.003 0.574 0.815 0.593 CB 1.443 28 residues pruned to eliminate duplicates Z: 28 22.668 2.073 0.863 0.526 0.778 0.593 CB 1.415 28 residues pruned to eliminate duplicates Z: 28 32.190 2.196 1.089 0.636 0.815 0.667 CB 1.459 28 residues pruned to eliminate duplicates Z: 23 30.059 2.201 1.040 0.545 0.864 0.636 CB 1.581 23 residues pruned to eliminate duplicates Z: 28 23.350 2.175 0.749 0.524 0.815 0.593 CB 1.416 28 residues pruned to eliminate duplicates Z: 25 24.065 2.102 0.712 0.475 0.875 0.542 CB 1.600 25 residues pruned to eliminate duplicates Z: 16 15.950 1.890 0.950 0.583 0.800 0.467 CB 1.289 16 residues pruned to eliminate duplicates Z: 39 24.951 2.076 0.784 0.456 0.842 0.474 CB 1.357 39 residues pruned to eliminate duplicates Z: 55 34.155 2.101 0.896 0.511 0.833 0.593 CB 1.385 55 residues pruned to eliminate duplicates Z: 22 13.738 2.011 0.588 0.369 0.857 0.619 CB 1.261 22 residues pruned to eliminate duplicates Z: 46 25.923 2.089 0.708 0.474 0.844 0.489 CB 1.316 46 residues pruned to eliminate duplicates Z: 22 12.621 2.035 0.593 0.367 0.762 0.429 CB 1.286 22 residues pruned to eliminate duplicates Z: 58 28.856 2.033 0.837 0.427 0.842 0.561 CB 1.311 58 residues pruned to eliminate duplicates Z: 42 19.430 1.960 0.677 0.436 0.829 0.561 CB 1.189 42 residues pruned to eliminate duplicates Z: 21 13.600 2.119 0.489 0.377 0.850 0.600 CB 1.293 21 residues pruned to eliminate duplicates Z: 25 12.233 1.961 0.547 0.367 0.833 0.625 CB 1.140 25 residues pruned to eliminate duplicates Z: 28 17.445 2.077 0.602 0.489 0.852 0.667 CB 1.197 28 residues pruned to eliminate duplicates Z: 22 13.926 2.033 0.695 0.364 0.810 0.524 CB 1.260 22 residues pruned to eliminate duplicates Z: 22 12.850 2.040 0.504 0.386 0.857 0.571 CB 1.203 22 residues pruned to eliminate duplicates Z: 31 18.181 1.975 0.671 0.453 0.867 0.600 CB 1.218 31 residues pruned to eliminate duplicates Z: 28 18.031 2.087 0.658 0.451 0.852 0.556 CB 1.237 28 residues pruned to eliminate duplicates Z: 41 21.602 1.969 0.708 0.493 0.850 0.600 CB 1.203 41 residues pruned to eliminate duplicates Z: 21 17.171 2.082 0.822 0.389 0.900 0.600 CB 1.266 21 residues pruned to eliminate duplicates Z: 21 14.994 2.067 0.754 0.377 0.850 0.500 CB 1.241 21 residues pruned to eliminate duplicates Z: 28 22.707 2.121 0.798 0.522 0.889 0.667 CB 1.261 28 residues pruned to eliminate duplicates Z: 55 23.884 2.003 0.662 0.460 0.815 0.630 CB 1.249 36 residues pruned to eliminate duplicates 6 0.869 1.378 -0.123 0.297 0.800 0.600 CB 0.504 ? Z: 6 4.777 1.538 0.456 0.462 1.000 0.600 CA 0.992 6 residues pruned to eliminate duplicates Z: 39 20.840 2.020 0.571 0.456 0.816 0.447 CB 1.366 39 residues pruned to eliminate duplicates Z: 9 14.714 1.897 0.697 0.614 1.000 0.750 CB 1.451 9 residues pruned to eliminate duplicates Z: 9 10.378 1.856 0.912 0.684 0.875 0.625 CB 0.998 9 residues pruned to eliminate duplicates Z: 9 10.592 1.783 0.693 0.626 0.875 0.500 CB 1.259 9 residues pruned to eliminate duplicates Z: 33 16.657 1.916 0.535 0.486 0.812 0.625 CB 1.250 33 residues pruned to eliminate duplicates Z: 53 17.679 1.840 0.527 0.396 0.808 0.635 CB 1.206 37 residues pruned to eliminate duplicates Z: 8 3.850 1.489 0.385 0.334 0.714 0.571 CA 1.185 8 residues pruned to eliminate duplicates Z: 57 30.561 2.030 0.655 0.517 0.893 0.643 CB 1.339 57 residues pruned to eliminate duplicates Z: 26 15.152 1.904 0.524 0.378 0.880 0.640 CB 1.351 26 residues pruned to eliminate duplicates Z: 22 18.984 1.984 0.660 0.494 1.000 0.810 CB 1.265 22 residues pruned to eliminate duplicates Z: 35 19.900 1.962 0.603 0.414 0.882 0.618 CB 1.345 35 residues pruned to eliminate duplicates Z: 22 19.609 2.036 0.600 0.522 1.000 0.810 CB 1.285 22 residues pruned to eliminate duplicates Z: 21 19.481 2.017 0.732 0.503 0.950 0.750 CB 1.308 21 residues pruned to eliminate duplicates Z: 38 20.030 1.939 0.481 0.457 0.973 0.595 CB 1.232 38 residues pruned to eliminate duplicates Z: 38 24.104 1.959 0.639 0.532 0.973 0.703 CB 1.229 38 residues pruned to eliminate duplicates Z: 38 22.052 2.029 0.630 0.503 0.946 0.676 CB 1.156 43 residues pruned to eliminate duplicates Z: 6 4.621 1.570 0.324 0.445 1.000 0.400 CA 1.051 Z: 6 4.596 1.732 0.623 0.284 0.800 0.400 N 1.165 6 residues pruned to eliminate duplicates Z: 16 17.404 2.087 0.726 0.534 0.867 0.667 CB 1.392 22 residues pruned to eliminate duplicates Z: 25 12.478 1.941 0.722 0.391 0.708 0.542 CB 1.207 25 residues pruned to eliminate duplicates Z: 26 19.374 2.075 0.647 0.501 0.880 0.560 CB 1.287 26 residues pruned to eliminate duplicates 251 residues left after pruning, divided into chains as follows: A: 128 B: 16 C: 107 CC for partial structure against native data = 43.56 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 4 used as input for final density modification = 0.300, Contrast = 0.422, Connect. = 0.756 for dens.mod. cycle 1 = 0.300, Contrast = 0.484, Connect. = 0.781 for dens.mod. cycle 2 = 0.300, Contrast = 0.574, Connect. = 0.803 for dens.mod. cycle 3 = 0.300, Contrast = 0.582, Connect. = 0.805 for dens.mod. cycle 4 = 0.300, Contrast = 0.593, Connect. = 0.806 for dens.mod. cycle 5 = 0.300, Contrast = 0.597, Connect. = 0.807 for dens.mod. cycle 6 = 0.300, Contrast = 0.602, Connect. = 0.808 for dens.mod. cycle 7 = 0.300, Contrast = 0.604, Connect. = 0.809 for dens.mod. cycle 8 = 0.300, Contrast = 0.607, Connect. = 0.810 for dens.mod. cycle 9 = 0.300, Contrast = 0.608, Connect. = 0.810 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 4.04 - 3.19 - 2.78 - 2.52 - 2.33 - 2.19 - 2.08 - 1.99 - 1.91 - 1.84 0.746 0.732 0.740 0.743 0.732 0.685 0.654 0.622 0.570 0.548 0.890 0.872 0.906 0.914 0.897 0.845 0.790 0.745 0.677 0.630 N 2487 2499 2458 2498 2592 2512 2452 2444 2586 2223 Estimated mean FOM = 0.678 Pseudo-free CC = 70.73 % Best trace (cycle 4 with CC 43.56%) was saved as ./2ooj-1.8-parrot-hancs/2ooj-1.8-parrot-hancs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.3 - Setup, data input and phasing 2.9 - FFTs and peak-searches 12.0 - Sphere of influence 0.3 - Rest of density modification 0.0 - Alpha-helix search 606.1 - Tripeptide search 5536.4 - Chain tracing 0.0 - NCS analysis 11.7 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 17:40:55 Total time: 6169.81 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 103.32 Used memory is bytes: 2234712