null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 15:23:04 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: ./2p4o-1.9-parrot-hancs/2p4o-1.9-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./2p4o-1.9-parrot-hancs/2p4o-1.9-parrot-hancs.ins Phases from ./2p4o-1.9-parrot-hancs/2p4o-1.9-parrot-hancs.phi Native data from ./2p4o-1.9-parrot-hancs/2p4o-1.9-parrot-hancs.hkl Listing output to ./2p4o-1.9-parrot-hancs/2p4o-1.9-parrot-hancs.lst Phases output to ./2p4o-1.9-parrot-hancs/2p4o-1.9-parrot-hancs.phs Poly-Ala trace output to ./2p4o-1.9-parrot-hancs/2p4o-1.9-parrot-hancs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 42 21 2 Allowed origin shift code: 9 25671 Reflections read from file ./2p4o-1.9-parrot-hancs/2p4o-1.9-parrot-hancs.phi 25671 Reflections read from file ./2p4o-1.9-parrot-hancs/2p4o-1.9-parrot-hancs.hkl 25671 Unique data, highest resolution = 1.900 Angstroms Anisotropic scaling: intensities multiplied by 0.000110h^2 +0.000110k^2 -0.000239l^2 +0.000000kl +0.000000hl +0.000000hk 11 Reflections with d > 2.100 and 0 in range 2.100 > d > 1.900 added Density sharpening factor set to 0.90 Fourier grid = 256 x 256 x 30 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|> = 0.721 = 0.300, Contrast = 0.342, Connect. = 0.759 for dens.mod. cycle 1 = 0.300, Contrast = 0.421, Connect. = 0.765 for dens.mod. cycle 2 = 0.300, Contrast = 0.516, Connect. = 0.793 for dens.mod. cycle 3 = 0.300, Contrast = 0.543, Connect. = 0.801 for dens.mod. cycle 4 = 0.300, Contrast = 0.560, Connect. = 0.806 for dens.mod. cycle 5 = 0.300, Contrast = 0.571, Connect. = 0.809 for dens.mod. cycle 6 = 0.300, Contrast = 0.579, Connect. = 0.811 for dens.mod. cycle 7 = 0.300, Contrast = 0.585, Connect. = 0.813 for dens.mod. cycle 8 = 0.300, Contrast = 0.589, Connect. = 0.815 for dens.mod. cycle 9 = 0.300, Contrast = 0.592, Connect. = 0.815 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1320 peaks > 0.5 sigma used to seed fragment search Space for about 344 unique residues taking solvent into account 348 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 6.840 1.638 0.059 0.617 1.000 0.667 CB 1.440 B: 11 20.013 1.966 1.072 0.587 0.900 0.600 CA 1.588 C: 26 22.308 1.936 0.792 0.477 1.000 0.720 CB 1.317 D: 8 11.636 2.040 0.841 0.597 1.000 0.714 CB 1.068 E: 10 10.095 1.881 0.700 0.483 0.889 0.556 CB 1.205 F: 17 13.837 1.944 0.642 0.451 0.938 0.500 CB 1.216 18 residues pruned to eliminate duplicates G: 11 13.108 2.013 0.702 0.529 0.900 0.500 CB 1.307 11 residues pruned to eliminate duplicates H: 12 19.932 1.997 1.074 0.630 0.818 0.727 CB 1.570 11 residues pruned to eliminate duplicates I: 11 14.274 1.958 0.861 0.558 0.900 0.400 CB 1.301 10 residues pruned to eliminate duplicates J: 25 21.196 1.980 0.861 0.433 0.875 0.583 CB 1.437 K: 8 9.692 1.974 0.745 0.585 0.857 0.571 CB 1.143 8 residues pruned to eliminate duplicates L: 11 7.459 1.899 0.651 0.412 0.700 0.400 CB 1.178 9 residues pruned to eliminate duplicates M: 46 26.313 2.001 0.978 0.395 0.822 0.622 CB 1.347 9 residues pruned to eliminate duplicates N: 12 16.708 1.996 0.970 0.361 1.000 0.455 CB 1.488 12 residues pruned to eliminate duplicates O: 28 18.971 1.918 0.758 0.368 0.889 0.296 CB 1.403 28 residues pruned to eliminate duplicates P: 43 23.735 1.989 0.843 0.316 0.905 0.524 CB 1.353 43 residues pruned to eliminate duplicates Q: 25 14.456 1.838 0.446 0.370 0.875 0.417 CB 1.459 25 residues pruned to eliminate duplicates R: 25 15.300 1.990 1.082 0.384 0.833 0.500 CB 1.023 25 residues pruned to eliminate duplicates S: 14 6.717 1.721 0.434 0.317 0.692 0.462 CB 1.334 T: 25 11.294 1.778 0.692 0.414 0.708 0.417 CB 1.184 25 residues pruned to eliminate duplicates U: 59 30.038 2.025 0.878 0.382 0.810 0.534 CB 1.452 59 residues pruned to eliminate duplicates V: 8 9.452 1.931 0.619 0.613 0.857 0.571 CB 1.198 8 residues pruned to eliminate duplicates W: 44 21.950 1.935 0.799 0.349 0.860 0.419 CB 1.316 44 residues pruned to eliminate duplicates X: 15 15.293 1.815 0.996 0.434 0.857 0.429 CB 1.410 13 residues pruned to eliminate duplicates Y: 12 3.671 1.662 0.082 0.396 0.636 0.364 CB 1.079 12 residues pruned to eliminate duplicates Z: 9 7.149 1.698 0.131 0.438 1.000 0.625 CB 1.403 Z: 19 13.220 1.876 0.529 0.479 0.944 0.556 CB 1.175 17 residues pruned to eliminate duplicates Z: 24 10.850 1.860 0.479 0.436 0.826 0.652 CB 1.064 24 residues pruned to eliminate duplicates Z: 28 16.576 1.972 0.736 0.343 0.815 0.407 CB 1.357 28 residues pruned to eliminate duplicates Z: 38 17.346 1.943 0.646 0.309 0.811 0.486 CB 1.360 38 residues pruned to eliminate duplicates Z: 53 25.558 2.009 0.771 0.412 0.846 0.500 CB 1.290 53 residues pruned to eliminate duplicates Z: 40 22.487 1.838 0.809 0.406 0.897 0.513 CB 1.332 40 residues pruned to eliminate duplicates Z: 34 13.926 1.881 0.761 0.268 0.848 0.545 CB 1.123 11 residues pruned to eliminate duplicates Z: 7 6.997 1.459 1.137 0.417 0.833 0.667 CB 1.198 7 residues pruned to eliminate duplicates Z: 9 3.050 1.622 0.498 0.339 0.625 0.500 CB 0.846 6 residues pruned to eliminate duplicates Z: 12 3.330 1.325 0.519 0.226 0.727 0.364 O 0.944 Z: 15 12.386 1.965 1.195 0.486 0.929 0.643 CB 0.838 15 residues pruned to eliminate duplicates Z: 18 11.287 2.145 0.718 0.311 0.765 0.353 CB 1.197 Z: 19 15.993 1.957 0.936 0.438 0.833 0.667 CB 1.273 19 residues pruned to eliminate duplicates Z: 10 5.366 1.593 0.423 0.340 0.667 0.222 C 1.410 8 residues pruned to eliminate duplicates Z: 6 8.355 1.849 -0.011 0.849 1.000 0.800 CA 1.513 6 residues pruned to eliminate duplicates Z: 11 10.763 1.695 0.921 0.439 0.800 0.700 CB 1.392 11 residues pruned to eliminate duplicates Z: 11 7.903 1.648 0.590 0.469 0.900 0.600 CA 1.094 Z: 36 18.599 2.056 0.822 0.324 0.771 0.371 CB 1.319 36 residues pruned to eliminate duplicates Z: 35 15.460 1.857 0.697 0.323 0.882 0.529 CB 1.158 28 residues pruned to eliminate duplicates Z: 29 14.595 1.868 0.645 0.355 0.786 0.464 CB 1.335 29 residues pruned to eliminate duplicates Z: 14 10.647 1.890 0.470 0.414 0.846 0.462 CB 1.374 Z: 59 21.532 1.931 0.678 0.268 0.879 0.397 CB 1.292 59 residues pruned to eliminate duplicates Z: 7 5.605 1.715 0.772 0.452 0.667 0.667 CA 1.187 7 residues pruned to eliminate duplicates Z: 13 14.181 1.975 0.449 0.545 1.000 0.750 CB 1.369 14 residues pruned to eliminate duplicates Z: 23 15.721 1.835 0.770 0.338 0.909 0.455 CB 1.354 23 residues pruned to eliminate duplicates Z: 18 13.624 1.902 0.347 0.540 0.941 0.647 CB 1.318 13 residues pruned to eliminate duplicates Z: 10 5.995 1.713 0.614 0.298 0.667 0.222 CB 1.358 10 residues pruned to eliminate duplicates Z: 23 9.759 1.760 0.602 0.317 0.727 0.455 CB 1.242 23 residues pruned to eliminate duplicates Z: 8 10.232 1.980 0.781 0.370 1.000 0.429 CB 1.261 8 residues pruned to eliminate duplicates Z: 13 12.685 1.915 0.474 0.548 0.917 0.750 CB 1.351 13 residues pruned to eliminate duplicates Z: 6 5.603 1.423 0.251 0.711 1.000 0.600 CB 1.162 5 residues pruned to eliminate duplicates Z: 19 13.744 2.070 0.700 0.289 0.833 0.389 CB 1.400 19 residues pruned to eliminate duplicates Z: 42 24.389 2.022 0.863 0.411 0.829 0.634 CB 1.339 42 residues pruned to eliminate duplicates Z: 6 6.270 1.426 0.713 0.570 1.000 0.800 CA 1.073 6 residues pruned to eliminate duplicates Z: 18 13.080 1.907 0.299 0.456 0.941 0.412 CB 1.424 8 residues pruned to eliminate duplicates Z: 14 5.613 1.681 0.309 0.339 0.846 0.538 CB 0.996 Z: 10 12.378 1.734 0.824 0.644 0.889 0.778 CB 1.282 10 residues pruned to eliminate duplicates Z: 12 4.145 1.566 0.413 0.440 0.636 0.455 CB 0.944 Z: 6 2.535 1.625 0.240 0.420 0.600 0.600 CB 1.019 6 residues pruned to eliminate duplicates Z: 12 4.484 1.694 0.537 0.292 0.545 0.545 CB 1.202 12 residues pruned to eliminate duplicates Z: 20 12.463 1.834 0.703 0.461 0.789 0.526 CB 1.207 5 residues pruned to eliminate duplicates Z: 11 9.420 1.819 0.614 0.466 0.800 0.500 CB 1.313 19 residues pruned to eliminate duplicates Z: 18 13.458 1.889 0.520 0.569 1.000 0.824 CB 1.064 16 residues pruned to eliminate duplicates Z: 8 8.860 1.987 0.786 0.387 0.857 0.571 CB 1.241 8 residues pruned to eliminate duplicates Z: 17 14.672 1.927 0.521 0.579 0.875 0.500 CB 1.326 17 residues pruned to eliminate duplicates Z: 10 7.874 1.881 0.946 0.356 0.778 0.444 CB 1.077 10 residues pruned to eliminate duplicates Z: 10 6.448 1.553 0.836 0.426 0.778 0.444 CB 1.047 10 residues pruned to eliminate duplicates Z: 19 11.288 1.796 0.383 0.388 0.944 0.611 CB 1.277 18 residues pruned to eliminate duplicates Z: 19 10.373 1.842 0.477 0.508 0.833 0.611 CB 1.070 19 residues pruned to eliminate duplicates Z: 21 20.805 2.108 1.289 0.512 0.850 0.750 CB 1.121 21 residues pruned to eliminate duplicates Z: 7 6.605 1.393 0.799 0.626 0.833 0.333 CB 1.147 7 residues pruned to eliminate duplicates Z: 15 6.900 1.812 0.454 0.379 0.714 0.286 CB 1.115 15 residues pruned to eliminate duplicates Z: 8 9.252 1.752 0.950 0.511 0.857 0.571 CB 1.181 8 residues pruned to eliminate duplicates Z: 41 18.057 1.912 0.604 0.342 0.900 0.525 CB 1.228 41 residues pruned to eliminate duplicates Z: 12 12.380 1.954 0.609 0.519 0.909 0.545 CB 1.282 14 residues pruned to eliminate duplicates Z: 11 10.832 1.997 0.895 0.307 0.800 0.500 CA 1.403 11 residues pruned to eliminate duplicates Z: 17 11.436 1.754 0.384 0.541 0.938 0.500 CB 1.207 13 residues pruned to eliminate duplicates Z: 57 26.914 1.990 0.840 0.416 0.857 0.571 CB 1.251 57 residues pruned to eliminate duplicates Z: 13 11.769 1.810 0.614 0.453 0.917 0.417 CB 1.331 13 residues pruned to eliminate duplicates Z: 33 21.241 1.982 0.771 0.375 0.844 0.500 CB 1.449 33 residues pruned to eliminate duplicates Z: 7 6.933 1.473 0.858 0.663 1.000 0.333 CA 0.889 7 residues pruned to eliminate duplicates Z: 16 14.155 1.900 0.645 0.473 0.933 0.533 CB 1.288 16 residues pruned to eliminate duplicates Z: 73 30.305 2.029 0.789 0.341 0.833 0.486 CB 1.403 73 residues pruned to eliminate duplicates Z: 12 10.378 1.902 0.648 0.474 0.909 0.545 CB 1.128 12 residues pruned to eliminate duplicates Z: 32 15.099 1.883 0.320 0.478 0.871 0.419 CB 1.280 32 residues pruned to eliminate duplicates Z: 15 7.915 1.658 0.598 0.411 0.786 0.357 CB 1.115 15 residues pruned to eliminate duplicates Z: 18 15.024 1.946 0.835 0.413 0.882 0.588 CB 1.267 20 residues pruned to eliminate duplicates Z: 13 13.061 1.837 0.661 0.535 1.000 0.583 CB 1.194 13 residues pruned to eliminate duplicates Z: 22 10.555 1.700 0.613 0.379 0.810 0.619 CB 1.181 21 residues pruned to eliminate duplicates Z: 6 4.659 1.432 1.005 0.412 0.800 0.400 CB 0.995 6 residues pruned to eliminate duplicates Z: 39 15.555 1.895 0.639 0.257 0.789 0.395 CB 1.359 39 residues pruned to eliminate duplicates Z: 11 8.642 1.811 0.414 0.574 0.900 0.900 CB 1.104 11 residues pruned to eliminate duplicates Z: 17 11.907 1.862 0.467 0.422 0.875 0.500 CB 1.351 17 residues pruned to eliminate duplicates Z: 13 14.347 2.017 0.869 0.486 0.750 0.667 CB 1.486 12 residues pruned to eliminate duplicates Z: 10 12.167 1.853 0.762 0.663 0.889 0.778 CB 1.201 10 residues pruned to eliminate duplicates Z: 11 8.275 1.774 0.461 0.385 0.800 0.600 N 1.427 11 residues pruned to eliminate duplicates Z: 20 13.521 1.839 0.680 0.416 0.895 0.474 CB 1.225 20 residues pruned to eliminate duplicates Z: 19 8.879 1.798 0.576 0.361 0.667 0.500 CB 1.287 19 residues pruned to eliminate duplicates Z: 6 3.027 1.488 0.362 0.567 0.600 0.600 CB 1.044 6 residues pruned to eliminate duplicates Z: 9 11.900 1.930 0.747 0.511 0.875 0.500 CA 1.410 9 residues pruned to eliminate duplicates Z: 15 12.908 1.888 1.060 0.383 0.786 0.357 CB 1.278 15 residues pruned to eliminate duplicates Z: 7 6.682 1.537 0.926 0.483 0.833 0.667 N 1.125 Z: 28 15.654 2.054 0.694 0.290 0.815 0.370 CB 1.345 28 residues pruned to eliminate duplicates Z: 10 4.728 1.669 0.250 0.282 0.778 0.444 CB 1.243 10 residues pruned to eliminate duplicates Z: 32 11.800 1.898 0.762 0.282 0.710 0.290 CB 1.141 32 residues pruned to eliminate duplicates Z: 26 18.276 1.972 0.523 0.483 0.920 0.560 CB 1.346 26 residues pruned to eliminate duplicates Z: 44 17.392 1.974 0.650 0.358 0.721 0.465 CB 1.317 44 residues pruned to eliminate duplicates Z: 7 4.462 1.524 0.046 0.779 0.833 0.500 O 1.072 7 residues pruned to eliminate duplicates Z: 8 4.746 1.735 0.131 0.539 0.857 0.429 CB 1.027 8 residues pruned to eliminate duplicates Z: 33 19.416 1.919 0.769 0.362 0.875 0.469 CB 1.339 33 residues pruned to eliminate duplicates Z: 7 5.844 1.834 0.478 0.400 0.667 0.500 CB 1.467 Z: 62 23.057 2.000 0.604 0.301 0.820 0.443 CB 1.402 62 residues pruned to eliminate duplicates Z: 22 19.599 2.070 1.146 0.436 0.810 0.524 CB 1.271 22 residues pruned to eliminate duplicates Z: 8 2.928 1.775 -0.139 0.381 0.714 0.571 CB 1.150 6 1.721 1.726 0.427 0.681 0.800 0.800 CB 0.331 ? Z: 17 16.104 1.945 0.903 0.454 0.875 0.688 CB 1.303 17 residues pruned to eliminate duplicates Z: 14 5.703 1.545 0.409 0.348 0.846 0.538 CB 1.013 8 residues pruned to eliminate duplicates Z: 89 37.570 2.032 0.876 0.376 0.898 0.477 CB 1.336 87 residues pruned to eliminate duplicates Z: 17 13.027 1.877 0.652 0.389 0.938 0.625 CB 1.260 17 residues pruned to eliminate duplicates Z: 15 11.426 1.870 0.530 0.334 0.857 0.571 CB 1.492 15 residues pruned to eliminate duplicates Z: 39 16.228 1.970 0.601 0.282 0.868 0.553 CB 1.229 39 residues pruned to eliminate duplicates Z: 7 7.348 1.528 0.490 0.682 1.000 0.833 CB 1.115 6 residues pruned to eliminate duplicates Z: 7 2.006 1.658 -0.049 0.389 0.667 0.500 CB 0.876 7 1.320 1.430 0.274 0.244 0.667 0.500 CB 0.596 ? Z: 37 18.708 1.856 0.455 0.497 0.917 0.500 CB 1.264 37 residues pruned to eliminate duplicates Z: 6 10.764 1.885 0.295 0.841 1.000 0.800 CB 1.470 6 residues pruned to eliminate duplicates Z: 8 5.483 1.690 0.253 0.546 0.857 0.429 CB 1.092 Z: 7 10.280 1.951 0.539 0.596 0.833 0.833 CB 1.531 7 residues pruned to eliminate duplicates Z: 9 2.594 1.440 -0.153 0.445 0.875 0.625 CB 0.910 Z: 6 2.151 1.681 0.073 0.319 0.600 0.400 CB 1.085 Z: 15 6.238 1.680 0.390 0.353 0.714 0.571 CB 1.172 15 residues pruned to eliminate duplicates Z: 17 15.546 1.979 0.699 0.439 0.812 0.438 CA 1.515 17 residues pruned to eliminate duplicates Z: 12 7.323 1.767 0.777 0.503 0.818 0.727 CB 0.857 12 residues pruned to eliminate duplicates Z: 6 6.462 1.656 0.507 0.714 1.000 0.800 CB 0.954 6 residues pruned to eliminate duplicates Z: 11 5.533 1.608 0.194 0.211 1.000 0.300 CB 1.282 11 residues pruned to eliminate duplicates Z: 11 10.174 1.745 0.802 0.502 0.900 0.700 CB 1.135 11 residues pruned to eliminate duplicates Z: 40 15.589 1.866 0.626 0.285 0.769 0.308 CB 1.362 52 residues pruned to eliminate duplicates Z: 11 10.185 1.839 0.545 0.411 0.900 0.700 CB 1.383 11 residues pruned to eliminate duplicates Z: 13 4.649 1.532 0.371 0.196 0.833 0.583 CB 1.102 13 residues pruned to eliminate duplicates Z: 90 37.067 2.051 0.834 0.374 0.854 0.472 CB 1.400 90 residues pruned to eliminate duplicates Z: 19 12.395 1.844 0.674 0.500 0.889 0.444 CB 1.065 19 residues pruned to eliminate duplicates Z: 48 18.701 1.919 0.794 0.282 0.894 0.617 CB 1.134 48 residues pruned to eliminate duplicates Z: 9 3.998 1.591 0.073 0.316 0.875 0.625 CB 1.159 9 residues pruned to eliminate duplicates Z: 19 14.463 2.018 0.913 0.345 0.778 0.500 CB 1.344 19 residues pruned to eliminate duplicates Z: 9 3.635 1.643 0.201 0.353 0.750 0.375 CB 1.018 9 residues pruned to eliminate duplicates Z: 21 8.569 1.697 0.474 0.326 0.800 0.450 CB 1.159 21 residues pruned to eliminate duplicates Z: 16 9.189 1.781 0.763 0.299 0.867 0.400 CB 1.092 16 residues pruned to eliminate duplicates Z: 33 19.177 1.882 0.782 0.427 0.875 0.594 CB 1.246 33 residues pruned to eliminate duplicates Z: 21 13.503 1.821 0.680 0.424 0.950 0.400 CB 1.124 21 residues pruned to eliminate duplicates Z: 12 13.585 1.838 0.760 0.611 0.909 0.636 CB 1.254 12 residues pruned to eliminate duplicates Z: 21 14.021 2.000 0.691 0.321 0.800 0.500 CB 1.412 21 residues pruned to eliminate duplicates Z: 6 3.726 1.257 0.195 0.501 1.000 0.600 CB 1.108 Z: 6 4.487 1.527 0.771 0.463 0.600 0.600 CA 1.284 6 residues pruned to eliminate duplicates Z: 6 6.996 1.796 0.567 0.393 1.000 0.400 CA 1.244 6 residues pruned to eliminate duplicates Z: 6 2.038 1.411 0.643 0.296 0.600 0.400 N 0.823 Z: 6 3.617 1.407 0.474 0.516 0.600 0.400 CB 1.280 Z: 7 4.998 1.481 0.729 0.527 0.667 0.667 O 1.164 Z: 20 5.466 1.669 0.367 0.347 0.684 0.526 CB 0.948 16 residues pruned to eliminate duplicates Z: 7 5.195 1.570 0.850 0.668 0.833 0.833 CB 0.751 Z: 38 30.405 2.003 1.075 0.524 0.919 0.676 CB 1.278 38 residues pruned to eliminate duplicates Z: 6 2.198 1.253 0.445 0.413 0.800 0.600 CB 0.744 Z: 13 7.806 1.764 0.622 0.470 0.833 0.417 CB 0.974 13 residues pruned to eliminate duplicates Z: 7 5.206 1.718 0.454 0.604 0.667 0.667 CB 1.156 7 residues pruned to eliminate duplicates Z: 6 4.095 1.431 -0.023 0.725 1.000 0.800 O 1.068 Z: 7 3.531 1.205 0.793 0.378 0.833 0.667 CA 0.912 Z: 18 11.612 1.709 0.610 0.462 0.941 0.647 CB 1.130 18 residues pruned to eliminate duplicates Z: 7 3.940 1.274 0.470 0.622 0.833 0.667 C 0.919 7 residues pruned to eliminate duplicates Z: 13 7.847 1.685 0.552 0.396 0.833 0.667 CB 1.160 13 residues pruned to eliminate duplicates Z: 46 24.729 1.999 0.796 0.415 0.844 0.556 CB 1.329 46 residues pruned to eliminate duplicates Z: 18 11.118 1.982 0.642 0.393 0.765 0.412 CB 1.212 18 residues pruned to eliminate duplicates Z: 12 11.517 1.803 0.536 0.525 0.909 0.545 CB 1.346 12 residues pruned to eliminate duplicates Z: 54 23.860 1.973 0.699 0.349 0.868 0.415 CB 1.327 54 residues pruned to eliminate duplicates Z: 12 10.245 1.889 1.282 0.426 0.727 0.636 CB 1.064 12 residues pruned to eliminate duplicates Z: 7 3.265 1.380 0.215 0.417 0.833 0.500 O 1.041 7 residues pruned to eliminate duplicates Z: 8 3.465 1.537 0.323 0.280 0.714 0.429 CB 1.156 Z: 9 10.459 1.840 0.397 0.615 0.875 0.625 CB 1.475 9 residues pruned to eliminate duplicates Z: 6 3.723 1.501 0.872 0.365 0.800 0.400 N 0.856 Z: 11 9.061 1.912 0.446 0.462 1.000 0.400 CB 1.078 11 residues pruned to eliminate duplicates Z: 22 16.465 2.108 0.978 0.310 0.952 0.429 CB 1.116 22 residues pruned to eliminate duplicates Z: 17 12.764 2.066 0.715 0.241 0.812 0.438 CB 1.497 17 residues pruned to eliminate duplicates Z: 9 4.270 1.579 0.241 0.393 1.000 0.625 CB 0.863 9 residues pruned to eliminate duplicates Z: 7 4.411 2.054 0.883 0.463 0.667 0.500 CB 0.725 7 residues pruned to eliminate duplicates Z: 13 7.120 1.681 0.422 0.404 0.750 0.583 CB 1.269 13 residues pruned to eliminate duplicates Z: 20 11.755 1.754 0.539 0.441 0.895 0.632 CB 1.187 20 residues pruned to eliminate duplicates Z: 16 9.318 1.847 0.317 0.413 0.933 0.600 CB 1.161 17 residues pruned to eliminate duplicates Z: 13 10.197 1.823 0.577 0.490 0.833 0.667 CB 1.241 13 residues pruned to eliminate duplicates Z: 7 2.673 1.433 -0.131 0.774 1.000 0.667 CB 0.688 Z: 21 10.236 1.901 0.586 0.381 0.750 0.650 CB 1.149 21 residues pruned to eliminate duplicates Z: 20 13.458 2.016 0.751 0.248 0.842 0.526 CB 1.387 20 residues pruned to eliminate duplicates Z: 49 21.043 1.948 0.544 0.415 0.833 0.458 CB 1.325 49 residues pruned to eliminate duplicates Z: 20 16.505 1.884 0.443 0.496 0.947 0.632 CA 1.476 20 residues pruned to eliminate duplicates Z: 13 6.232 1.817 0.617 0.444 0.833 0.583 CB 0.778 13 residues pruned to eliminate duplicates Z: 16 7.441 1.778 0.678 0.387 0.733 0.533 CB 0.989 16 residues pruned to eliminate duplicates Z: 6 3.284 1.518 0.482 0.730 0.600 0.400 CB 0.885 6 residues pruned to eliminate duplicates 287 residues left after pruning, divided into chains as follows: A: 7 B: 180 C: 16 D: 44 E: 40 CC for partial structure against native data = 40.32 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.426, Connect. = 0.775 for dens.mod. cycle 1 = 0.300, Contrast = 0.494, Connect. = 0.795 for dens.mod. cycle 2 = 0.300, Contrast = 0.591, Connect. = 0.815 for dens.mod. cycle 3 = 0.300, Contrast = 0.598, Connect. = 0.816 for dens.mod. cycle 4 = 0.300, Contrast = 0.610, Connect. = 0.817 for dens.mod. cycle 5 = 0.300, Contrast = 0.613, Connect. = 0.818 for dens.mod. cycle 6 = 0.300, Contrast = 0.618, Connect. = 0.819 for dens.mod. cycle 7 = 0.300, Contrast = 0.619, Connect. = 0.820 for dens.mod. cycle 8 = 0.300, Contrast = 0.621, Connect. = 0.820 for dens.mod. cycle 9 = 0.300, Contrast = 0.622, Connect. = 0.821 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1272 peaks > 0.5 sigma used to seed fragment search Space for about 344 unique residues taking solvent into account 335 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 12.278 2.077 0.517 0.432 0.933 0.533 CB 1.157 B: 9 15.029 2.076 0.725 0.573 1.000 0.750 CB 1.383 C: 11 14.884 2.191 0.944 0.267 1.000 0.300 CB 1.439 D: 36 25.919 2.089 0.696 0.448 0.943 0.629 CB 1.383 9 residues pruned to eliminate duplicates E: 106 40.498 2.065 0.795 0.396 0.867 0.514 CB 1.374 47 residues pruned to eliminate duplicates F: 38 25.938 2.081 0.779 0.423 0.892 0.568 CB 1.398 39 residues pruned to eliminate duplicates G: 55 21.951 1.948 0.542 0.452 0.889 0.519 CB 1.176 16 residues pruned to eliminate duplicates H: 28 25.777 2.149 0.914 0.514 0.852 0.704 CB 1.396 28 residues pruned to eliminate duplicates I: 66 25.266 1.970 0.567 0.390 0.892 0.538 CB 1.279 39 residues pruned to eliminate duplicates J: 36 22.765 2.031 0.432 0.490 0.943 0.486 CB 1.418 K: 58 18.605 1.936 0.394 0.376 0.877 0.614 CB 1.189 99 residues pruned to eliminate duplicates L: 15 10.730 2.104 0.463 0.416 0.857 0.500 CB 1.186 15 residues pruned to eliminate duplicates M: 93 34.005 2.101 0.766 0.335 0.804 0.457 CB 1.423 60 residues pruned to eliminate duplicates N: 93 42.165 2.162 0.755 0.395 0.870 0.522 CB 1.489 89 residues pruned to eliminate duplicates O: 30 22.141 2.076 0.760 0.369 0.931 0.655 CB 1.391 30 residues pruned to eliminate duplicates P: 6 7.769 1.785 0.627 0.722 0.800 0.400 CB 1.223 6 residues pruned to eliminate duplicates Q: 29 16.519 2.020 0.516 0.413 0.786 0.464 CB 1.421 29 residues pruned to eliminate duplicates R: 8 8.298 1.881 0.676 0.531 0.857 0.571 CB 1.126 8 residues pruned to eliminate duplicates S: 67 33.081 2.074 0.753 0.360 0.894 0.394 CB 1.457 76 residues pruned to eliminate duplicates T: 36 24.213 2.062 0.644 0.449 0.886 0.600 CB 1.436 36 residues pruned to eliminate duplicates U: 45 22.183 2.037 0.515 0.436 0.864 0.545 CB 1.340 48 residues pruned to eliminate duplicates V: 53 24.220 1.999 0.680 0.398 0.846 0.558 CB 1.316 53 residues pruned to eliminate duplicates W: 18 10.723 1.841 0.456 0.419 0.765 0.471 CB 1.381 X: 6 9.213 1.877 0.097 0.876 1.000 0.800 CB 1.455 6 residues pruned to eliminate duplicates Y: 24 23.420 2.228 0.997 0.397 0.870 0.565 CB 1.407 24 residues pruned to eliminate duplicates Z: 64 23.977 1.966 0.581 0.373 0.857 0.587 CB 1.299 64 residues pruned to eliminate duplicates Z: 18 9.069 2.076 0.323 0.249 0.824 0.471 CB 1.298 18 residues pruned to eliminate duplicates Z: 17 11.963 2.027 0.515 0.272 0.812 0.500 CB 1.552 Z: 27 16.720 2.001 0.391 0.471 0.846 0.423 CB 1.433 27 residues pruned to eliminate duplicates Z: 28 16.312 1.934 0.476 0.405 0.852 0.444 CB 1.425 28 residues pruned to eliminate duplicates Z: 31 15.391 2.021 0.509 0.391 0.800 0.567 CB 1.292 48 residues pruned to eliminate duplicates Z: 19 19.942 2.108 0.685 0.552 0.889 0.778 CB 1.415 19 residues pruned to eliminate duplicates Z: 9 14.477 1.983 0.506 0.613 1.000 0.750 CB 1.541 9 residues pruned to eliminate duplicates Z: 10 5.968 1.738 0.496 0.425 0.778 0.444 CB 1.064 7 residues pruned to eliminate duplicates Z: 23 11.399 1.975 0.368 0.328 0.864 0.545 CB 1.258 23 residues pruned to eliminate duplicates Z: 52 31.067 2.143 0.776 0.427 0.882 0.569 CB 1.397 52 residues pruned to eliminate duplicates Z: 29 19.842 1.995 0.533 0.467 0.893 0.464 CB 1.419 29 residues pruned to eliminate duplicates Z: 46 27.029 2.090 0.794 0.371 0.867 0.556 CB 1.423 46 residues pruned to eliminate duplicates Z: 19 13.629 1.930 0.793 0.479 0.833 0.722 CB 1.139 21 residues pruned to eliminate duplicates Z: 14 20.289 1.908 0.827 0.589 0.923 0.692 CA 1.605 14 residues pruned to eliminate duplicates Z: 38 20.871 1.989 0.501 0.433 0.892 0.405 CB 1.382 36 residues pruned to eliminate duplicates Z: 99 38.540 2.144 0.705 0.354 0.867 0.500 CB 1.437 88 residues pruned to eliminate duplicates Z: 43 24.557 2.164 0.695 0.343 0.833 0.405 CB 1.471 43 residues pruned to eliminate duplicates Z: 66 37.306 2.120 0.849 0.407 0.877 0.538 CB 1.485 66 residues pruned to eliminate duplicates Z: 23 11.682 2.083 0.434 0.242 0.773 0.227 CB 1.454 23 residues pruned to eliminate duplicates Z: 37 17.365 1.937 0.398 0.454 0.833 0.472 CB 1.346 37 residues pruned to eliminate duplicates Z: 40 17.415 1.902 0.532 0.362 0.846 0.615 CB 1.312 40 residues pruned to eliminate duplicates Z: 8 7.526 1.849 0.442 0.468 0.857 0.429 CB 1.285 8 residues pruned to eliminate duplicates Z: 29 23.735 2.096 0.863 0.377 0.929 0.464 CB 1.411 29 residues pruned to eliminate duplicates Z: 7 6.548 1.660 0.015 0.679 1.000 0.667 CB 1.346 7 residues pruned to eliminate duplicates Z: 21 10.651 1.885 0.536 0.338 0.800 0.600 CB 1.227 21 residues pruned to eliminate duplicates Z: 24 13.871 1.901 0.583 0.338 0.870 0.565 CB 1.319 24 residues pruned to eliminate duplicates Z: 12 11.280 1.977 0.660 0.455 0.727 0.545 CB 1.492 12 residues pruned to eliminate duplicates Z: 49 32.391 2.201 0.806 0.391 0.875 0.500 CB 1.509 50 residues pruned to eliminate duplicates Z: 6 7.970 1.840 -0.007 0.883 1.000 0.800 CB 1.410 6 residues pruned to eliminate duplicates Z: 6 15.704 1.993 0.843 0.779 1.000 0.600 CA 1.494 6 residues pruned to eliminate duplicates Z: 65 31.201 2.134 0.756 0.340 0.844 0.500 CB 1.469 64 residues pruned to eliminate duplicates Z: 36 21.840 1.993 0.416 0.486 0.943 0.457 CB 1.406 36 residues pruned to eliminate duplicates Z: 18 11.485 2.034 0.442 0.214 0.882 0.294 CA 1.509 18 residues pruned to eliminate duplicates Z: 94 41.307 2.148 0.799 0.372 0.882 0.473 CB 1.442 93 residues pruned to eliminate duplicates Z: 6 4.105 1.550 0.091 0.468 1.000 0.600 CB 1.121 Z: 14 8.365 1.768 0.481 0.341 0.846 0.385 CB 1.245 14 residues pruned to eliminate duplicates Z: 8 6.334 1.753 0.617 0.471 0.857 0.429 CB 1.015 Z: 51 28.804 2.098 0.849 0.371 0.880 0.460 CB 1.369 51 residues pruned to eliminate duplicates Z: 11 11.287 1.889 0.594 0.530 0.800 0.700 N 1.438 11 residues pruned to eliminate duplicates Z: 22 19.714 2.230 0.936 0.394 0.810 0.429 CB 1.377 22 residues pruned to eliminate duplicates Z: 92 33.901 2.094 0.693 0.354 0.824 0.418 CB 1.424 92 residues pruned to eliminate duplicates Z: 13 10.129 1.865 0.806 0.347 0.750 0.417 CB 1.367 13 residues pruned to eliminate duplicates Z: 60 21.747 2.088 0.582 0.276 0.797 0.373 CB 1.386 60 residues pruned to eliminate duplicates Z: 13 17.309 1.958 0.470 0.492 1.000 0.667 CA 1.750 13 residues pruned to eliminate duplicates Z: 16 9.921 1.913 0.468 0.335 0.933 0.533 CB 1.171 16 residues pruned to eliminate duplicates Z: 39 21.440 2.094 0.745 0.344 0.842 0.395 CB 1.340 39 residues pruned to eliminate duplicates Z: 52 32.836 2.121 0.816 0.406 0.922 0.490 CB 1.429 52 residues pruned to eliminate duplicates Z: 18 15.798 1.955 0.870 0.347 0.824 0.471 CB 1.503 18 residues pruned to eliminate duplicates Z: 6 8.079 1.701 0.234 0.752 1.000 0.600 CB 1.375 6 residues pruned to eliminate duplicates Z: 23 18.127 2.157 0.720 0.359 0.818 0.455 CB 1.482 24 residues pruned to eliminate duplicates Z: 9 8.666 1.772 0.719 0.491 0.750 0.500 CA 1.354 Z: 48 28.943 2.110 0.875 0.402 0.830 0.511 CB 1.426 48 residues pruned to eliminate duplicates Z: 24 11.273 2.059 0.240 0.384 0.870 0.565 CB 1.198 24 residues pruned to eliminate duplicates Z: 20 15.882 1.928 0.711 0.494 0.895 0.579 CB 1.242 19 residues pruned to eliminate duplicates Z: 93 36.853 2.156 0.783 0.324 0.826 0.402 CB 1.468 93 residues pruned to eliminate duplicates Z: 65 34.744 2.162 0.752 0.410 0.859 0.516 CB 1.466 65 residues pruned to eliminate duplicates 6 1.459 1.155 0.260 0.223 1.000 0.800 CB 0.621 ? Z: 16 10.749 1.848 0.306 0.516 0.933 0.733 CB 1.212 16 residues pruned to eliminate duplicates Z: 16 12.008 1.639 0.821 0.494 0.800 0.533 CB 1.307 9 residues pruned to eliminate duplicates Z: 69 28.468 2.078 0.698 0.323 0.838 0.426 CB 1.418 69 residues pruned to eliminate duplicates Z: 14 14.031 1.879 0.972 0.383 0.846 0.385 CB 1.406 14 residues pruned to eliminate duplicates Z: 7 10.465 1.586 0.770 0.724 1.000 0.667 N 1.243 7 residues pruned to eliminate duplicates Z: 8 5.738 1.434 0.643 0.518 0.857 0.571 CB 1.054 7 residues pruned to eliminate duplicates Z: 13 9.318 1.966 0.475 0.356 0.833 0.583 CB 1.301 13 residues pruned to eliminate duplicates Z: 21 24.147 2.222 1.042 0.419 0.900 0.450 CB 1.440 21 residues pruned to eliminate duplicates 7 1.966 1.616 0.118 0.396 0.667 0.500 CB 0.744 ? 6 1.293 1.387 0.268 0.630 0.600 0.400 CB 0.485 ? Z: 9 10.204 1.998 0.613 0.393 1.000 0.750 CB 1.254 9 residues pruned to eliminate duplicates Z: 30 25.749 2.206 0.720 0.408 0.897 0.517 CB 1.549 30 residues pruned to eliminate duplicates Z: 37 19.288 2.019 0.427 0.451 0.861 0.444 CB 1.364 37 residues pruned to eliminate duplicates Z: 36 21.980 2.027 0.408 0.478 0.914 0.429 CB 1.455 36 residues pruned to eliminate duplicates Z: 26 14.038 1.941 0.382 0.385 0.840 0.440 CB 1.408 26 residues pruned to eliminate duplicates Z: 10 4.804 1.802 0.212 0.424 0.778 0.444 CB 1.021 10 residues pruned to eliminate duplicates Z: 26 23.013 2.096 0.780 0.408 0.920 0.680 CB 1.477 26 residues pruned to eliminate duplicates Z: 7 2.107 1.418 0.267 0.282 0.667 0.333 CB 0.918 Z: 17 4.638 1.733 0.329 0.177 0.750 0.375 CB 0.992 Z: 92 34.428 2.114 0.722 0.356 0.813 0.462 CB 1.424 92 residues pruned to eliminate duplicates Z: 9 10.476 1.761 0.532 0.496 1.000 0.500 CA 1.378 9 residues pruned to eliminate duplicates Z: 18 12.322 1.854 0.371 0.514 0.882 0.353 CB 1.314 18 residues pruned to eliminate duplicates Z: 16 11.233 1.899 0.541 0.394 0.867 0.600 CB 1.278 Z: 10 6.467 2.016 0.186 0.361 0.778 0.444 CB 1.346 10 residues pruned to eliminate duplicates Z: 14 8.727 1.817 0.584 0.360 0.846 0.462 CB 1.156 14 residues pruned to eliminate duplicates Z: 12 3.281 1.640 0.458 0.364 0.727 0.545 CB 0.659 12 residues pruned to eliminate duplicates Z: 13 6.947 1.935 0.212 0.448 0.917 0.500 CB 0.984 13 residues pruned to eliminate duplicates Z: 36 16.980 1.889 0.539 0.369 0.857 0.514 CB 1.326 36 residues pruned to eliminate duplicates Z: 12 6.328 1.804 0.519 0.342 0.818 0.364 CB 1.011 12 residues pruned to eliminate duplicates Z: 22 9.957 1.834 0.544 0.370 0.762 0.381 CB 1.158 22 residues pruned to eliminate duplicates Z: 6 5.761 1.600 0.484 0.600 0.800 0.800 N 1.234 6 residues pruned to eliminate duplicates Z: 44 24.695 2.028 0.638 0.400 0.907 0.488 CB 1.389 44 residues pruned to eliminate duplicates Z: 75 37.072 2.140 0.819 0.393 0.892 0.486 CB 1.389 75 residues pruned to eliminate duplicates Z: 12 9.261 1.966 0.528 0.339 0.818 0.636 CB 1.354 12 residues pruned to eliminate duplicates Z: 9 7.193 1.661 0.729 0.451 0.750 0.625 CB 1.241 9 residues pruned to eliminate duplicates 6 1.625 1.674 0.195 0.231 0.400 0.400 N 1.243 ? Z: 7 3.210 1.455 0.624 0.311 0.667 0.500 CB 1.025 Z: 75 36.974 2.150 0.824 0.402 0.824 0.500 CB 1.474 64 residues pruned to eliminate duplicates Z: 6 2.018 1.730 0.563 0.428 0.600 0.200 CB 0.599 6 residues pruned to eliminate duplicates Z: 47 27.185 2.079 0.745 0.396 0.891 0.522 CB 1.383 47 residues pruned to eliminate duplicates Z: 32 13.696 1.974 0.417 0.360 0.839 0.452 CB 1.219 32 residues pruned to eliminate duplicates Z: 14 10.318 1.751 0.357 0.574 1.000 0.769 CB 1.121 14 residues pruned to eliminate duplicates Z: 16 14.686 2.052 0.555 0.418 0.933 0.667 CB 1.387 16 residues pruned to eliminate duplicates Z: 22 12.497 1.897 0.432 0.376 0.905 0.333 CB 1.267 12 residues pruned to eliminate duplicates Z: 53 27.610 2.171 0.671 0.333 0.827 0.365 CB 1.532 53 residues pruned to eliminate duplicates Z: 35 16.543 2.047 0.306 0.440 0.853 0.353 CB 1.324 35 residues pruned to eliminate duplicates Z: 42 25.649 2.075 0.647 0.396 0.927 0.634 CB 1.412 58 residues pruned to eliminate duplicates Z: 8 8.257 1.650 0.991 0.489 0.857 0.714 CB 1.120 8 residues pruned to eliminate duplicates Z: 8 4.325 1.565 0.176 0.374 0.857 0.571 CB 1.186 6 1.975 1.555 0.172 0.282 0.600 0.400 N 1.032 ? Z: 13 10.158 1.683 0.699 0.481 1.000 0.750 CB 1.045 13 residues pruned to eliminate duplicates Z: 7 2.867 1.749 -0.155 0.359 0.667 0.500 CB 1.384 7 residues pruned to eliminate duplicates Z: 13 12.732 1.982 0.404 0.645 0.833 0.667 CB 1.385 13 residues pruned to eliminate duplicates 6 1.805 1.476 0.354 0.100 0.800 0.400 CB 0.841 ? 6 1.985 1.298 -0.312 0.479 1.000 0.600 N 1.016 ? Z: 11 3.425 1.623 0.079 0.258 0.700 0.400 N 1.166 11 residues pruned to eliminate duplicates Z: 27 26.637 2.181 0.905 0.520 0.846 0.577 CB 1.457 27 residues pruned to eliminate duplicates Z: 8 6.070 1.770 0.103 0.351 1.000 0.857 CB 1.380 Z: 28 19.519 1.992 0.409 0.515 0.926 0.519 CB 1.425 28 residues pruned to eliminate duplicates Z: 21 12.048 1.978 0.450 0.313 0.850 0.400 CA 1.360 21 residues pruned to eliminate duplicates Z: 29 22.337 2.011 0.706 0.363 0.964 0.571 CB 1.479 29 residues pruned to eliminate duplicates Z: 8 11.590 1.822 1.031 0.656 0.857 0.571 CA 1.195 8 residues pruned to eliminate duplicates Z: 13 8.173 2.011 0.204 0.471 0.917 0.500 CB 1.095 13 residues pruned to eliminate duplicates Z: 8 5.506 1.787 0.646 0.553 0.857 0.714 CB 0.784 Z: 26 14.967 1.994 0.320 0.434 0.920 0.400 CB 1.324 26 residues pruned to eliminate duplicates Z: 19 10.067 1.715 0.625 0.383 0.944 0.611 CB 1.021 15 residues pruned to eliminate duplicates Z: 16 15.305 2.138 1.004 0.346 0.867 0.600 CB 1.257 16 residues pruned to eliminate duplicates Z: 21 17.394 1.895 0.596 0.543 1.000 0.650 CB 1.233 21 residues pruned to eliminate duplicates Z: 7 7.370 1.656 0.718 0.709 0.833 0.833 CB 1.050 7 residues pruned to eliminate duplicates Z: 8 11.003 1.823 0.772 0.655 0.857 0.571 CA 1.301 8 residues pruned to eliminate duplicates Z: 10 14.903 2.051 0.345 0.609 1.000 0.556 CA 1.624 10 residues pruned to eliminate duplicates Z: 23 17.520 2.009 0.845 0.386 0.773 0.591 CB 1.471 23 residues pruned to eliminate duplicates Z: 17 13.994 1.922 0.647 0.432 0.875 0.500 CA 1.355 17 residues pruned to eliminate duplicates Z: 57 28.454 2.046 0.703 0.374 0.893 0.589 CB 1.399 89 residues pruned to eliminate duplicates Z: 8 9.911 1.783 0.788 0.722 0.857 0.857 CB 1.122 Z: 7 3.208 1.233 0.693 0.517 0.667 0.500 CB 0.925 Z: 23 13.139 1.914 0.613 0.324 0.864 0.591 CB 1.275 Z: 28 15.991 2.021 0.441 0.420 0.889 0.593 CB 1.291 28 residues pruned to eliminate duplicates Z: 36 15.637 1.988 0.328 0.406 0.857 0.457 CB 1.289 36 residues pruned to eliminate duplicates Z: 7 3.751 1.659 0.255 0.467 0.833 0.667 CB 0.913 Z: 18 14.818 1.942 0.467 0.431 0.941 0.588 CB 1.439 18 residues pruned to eliminate duplicates Z: 48 31.829 2.099 0.913 0.443 0.872 0.596 CB 1.406 48 residues pruned to eliminate duplicates Z: 16 7.574 2.003 0.553 0.277 0.667 0.467 CB 1.214 16 residues pruned to eliminate duplicates 6 0.800 1.343 0.331 0.524 1.000 0.600 CB 0.196 ? Z: 7 3.210 1.599 -0.189 0.547 0.833 0.667 CB 1.159 Z: 12 5.773 1.706 0.537 0.241 0.909 0.545 CB 0.986 12 residues pruned to eliminate duplicates Z: 6 6.248 1.705 0.118 0.585 1.000 0.600 CA 1.351 Z: 9 3.196 1.437 0.706 0.247 0.500 0.375 CB 1.235 9 residues pruned to eliminate duplicates Z: 60 24.123 2.004 0.693 0.377 0.831 0.475 CB 1.271 60 residues pruned to eliminate duplicates Z: 10 11.290 1.970 0.638 0.410 1.000 0.333 CA 1.282 10 residues pruned to eliminate duplicates Z: 23 14.302 1.850 0.890 0.337 0.864 0.545 CB 1.206 23 residues pruned to eliminate duplicates Z: 24 16.870 2.033 0.780 0.413 0.739 0.522 CB 1.441 24 residues pruned to eliminate duplicates Z: 42 27.036 2.144 0.719 0.343 0.878 0.488 CB 1.548 19 residues pruned to eliminate duplicates Z: 15 9.109 1.904 0.408 0.527 0.786 0.643 CB 1.125 15 residues pruned to eliminate duplicates Z: 7 3.461 1.545 0.308 0.411 0.667 0.667 CB 1.151 Z: 6 3.567 1.791 0.264 0.613 1.000 0.800 CB 0.633 Z: 24 12.683 1.898 0.324 0.333 0.913 0.565 CB 1.385 24 residues pruned to eliminate duplicates Z: 6 3.354 1.491 0.180 0.519 0.800 0.600 CB 1.046 Z: 6 3.909 1.724 0.331 0.517 0.800 0.800 CB 0.937 6 residues pruned to eliminate duplicates Z: 6 2.523 1.338 0.620 0.543 0.800 0.600 CA 0.624 Z: 8 2.954 1.397 0.585 0.338 0.714 0.429 N 0.842 Z: 9 5.853 1.701 0.355 0.470 0.750 0.500 CA 1.234 6 residues pruned to eliminate duplicates Z: 7 2.505 1.580 -0.019 0.541 0.833 0.667 CB 0.761 Z: 14 20.628 2.158 1.033 0.425 0.846 0.462 CB 1.666 14 residues pruned to eliminate duplicates Z: 6 4.136 1.462 0.354 0.555 0.800 0.400 CB 1.107 Z: 21 19.053 2.151 0.973 0.475 0.800 0.650 CB 1.287 21 residues pruned to eliminate duplicates Z: 75 33.756 2.077 0.750 0.384 0.892 0.541 CB 1.370 75 residues pruned to eliminate duplicates Z: 8 11.478 1.824 0.859 0.693 0.857 0.857 CB 1.251 8 residues pruned to eliminate duplicates Z: 74 30.002 2.031 0.654 0.406 0.836 0.575 CB 1.380 119 residues pruned to eliminate duplicates Z: 10 7.535 1.922 0.182 0.456 0.889 0.889 CB 1.301 10 residues pruned to eliminate duplicates Z: 21 12.298 1.860 0.651 0.432 0.850 0.450 CB 1.131 21 residues pruned to eliminate duplicates Z: 19 14.850 1.968 0.503 0.342 0.889 0.333 CB 1.582 19 residues pruned to eliminate duplicates Z: 10 3.259 1.511 0.335 0.300 0.667 0.444 CB 1.009 Z: 21 12.625 1.969 0.261 0.547 0.950 0.750 CB 1.143 21 residues pruned to eliminate duplicates Z: 63 31.743 2.085 0.839 0.401 0.855 0.548 CB 1.365 63 residues pruned to eliminate duplicates Z: 64 37.422 2.186 0.882 0.394 0.857 0.508 CB 1.495 64 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 5.750 1.576 0.619 0.564 0.714 0.714 CA 1.120 8 residues pruned to eliminate duplicates Z: 10 5.000 1.387 0.556 0.517 0.778 0.556 CB 0.976 10 residues pruned to eliminate duplicates Z: 7 7.999 1.690 0.767 0.658 0.833 0.833 CB 1.133 7 residues pruned to eliminate duplicates Z: 11 5.124 1.318 0.463 0.548 0.800 0.500 N 1.003 11 residues pruned to eliminate duplicates Z: 7 9.469 1.639 0.723 0.680 1.000 0.833 CB 1.160 9 residues pruned to eliminate duplicates Z: 6 3.936 1.612 0.632 0.203 1.000 0.200 CA 0.952 Z: 7 6.159 1.406 1.337 0.377 1.000 0.833 N 0.873 6 residues pruned to eliminate duplicates Z: 6 7.192 1.881 0.531 0.459 0.800 0.400 CB 1.457 6 residues pruned to eliminate duplicates Z: 43 25.345 2.066 0.681 0.392 0.905 0.524 CB 1.396 66 residues pruned to eliminate duplicates Z: 17 16.425 2.106 0.731 0.309 0.875 0.500 CB 1.590 Z: 9 8.189 1.665 0.620 0.543 0.875 0.750 N 1.176 9 residues pruned to eliminate duplicates Z: 18 18.234 2.026 0.867 0.306 0.941 0.529 CB 1.542 17 residues pruned to eliminate duplicates Z: 6 5.477 1.808 0.946 0.330 0.800 0.400 CA 1.049 6 residues pruned to eliminate duplicates Z: 38 22.979 2.087 0.589 0.364 0.892 0.541 CB 1.479 56 residues pruned to eliminate duplicates Z: 25 19.697 2.111 0.605 0.349 0.917 0.542 CB 1.525 25 residues pruned to eliminate duplicates Z: 31 15.437 1.969 0.591 0.294 0.833 0.400 CB 1.359 31 residues pruned to eliminate duplicates Z: 35 23.405 2.095 0.658 0.381 0.912 0.618 CB 1.439 35 residues pruned to eliminate duplicates Z: 35 24.829 2.111 0.660 0.389 0.941 0.647 CB 1.452 35 residues pruned to eliminate duplicates Z: 36 22.140 2.096 0.641 0.365 0.886 0.571 CB 1.419 36 residues pruned to eliminate duplicates Z: 36 23.981 2.085 0.724 0.412 0.914 0.600 CB 1.352 36 residues pruned to eliminate duplicates Z: 29 21.047 2.052 0.597 0.353 0.929 0.643 CB 1.532 29 residues pruned to eliminate duplicates Z: 55 24.691 2.007 0.667 0.379 0.907 0.611 CB 1.259 62 residues pruned to eliminate duplicates Z: 28 22.830 2.093 0.843 0.368 0.926 0.593 CB 1.418 28 residues pruned to eliminate duplicates Z: 18 15.503 2.037 0.590 0.506 0.882 0.647 CB 1.307 18 residues pruned to eliminate duplicates Z: 35 24.949 2.108 0.712 0.385 0.912 0.618 CB 1.468 35 residues pruned to eliminate duplicates Z: 36 23.143 2.116 0.629 0.416 0.886 0.657 CB 1.399 36 residues pruned to eliminate duplicates Z: 40 23.294 2.023 0.645 0.367 0.923 0.615 CB 1.401 40 residues pruned to eliminate duplicates Z: 65 27.118 2.011 0.664 0.400 0.891 0.578 CB 1.264 65 residues pruned to eliminate duplicates Z: 21 14.376 1.954 0.615 0.468 0.850 0.800 CB 1.238 21 residues pruned to eliminate duplicates Z: 37 22.175 2.070 0.566 0.395 0.889 0.583 CB 1.433 37 residues pruned to eliminate duplicates Z: 29 21.801 2.105 0.681 0.371 0.929 0.607 CB 1.439 29 residues pruned to eliminate duplicates Z: 12 8.865 1.967 0.335 0.459 0.909 0.545 CB 1.167 12 residues pruned to eliminate duplicates Z: 22 16.985 1.997 0.710 0.477 0.905 0.619 CB 1.229 22 residues pruned to eliminate duplicates Z: 37 26.382 2.077 0.781 0.406 0.889 0.611 CB 1.476 37 residues pruned to eliminate duplicates Z: 13 8.270 1.922 0.455 0.497 0.750 0.500 CB 1.142 13 residues pruned to eliminate duplicates Z: 11 12.000 1.890 0.622 0.451 0.800 0.600 CA 1.627 11 residues pruned to eliminate duplicates Z: 12 14.615 1.987 0.653 0.480 0.909 0.818 CA 1.507 12 residues pruned to eliminate duplicates Z: 21 19.668 2.081 0.682 0.543 0.900 0.650 CB 1.339 21 residues pruned to eliminate duplicates Z: 9 8.240 1.718 0.682 0.320 1.000 0.625 CB 1.229 Z: 7 4.224 1.533 0.800 0.427 0.667 0.333 CA 1.011 7 residues pruned to eliminate duplicates Z: 59 29.885 2.059 0.778 0.373 0.879 0.517 CB 1.396 68 residues pruned to eliminate duplicates Z: 27 17.302 1.971 0.567 0.387 0.885 0.577 CB 1.399 27 residues pruned to eliminate duplicates Z: 49 23.894 2.028 0.610 0.416 0.875 0.688 CB 1.318 49 residues pruned to eliminate duplicates Z: 33 17.688 1.956 0.546 0.366 0.875 0.625 CB 1.365 33 residues pruned to eliminate duplicates Z: 47 23.625 2.054 0.703 0.325 0.870 0.522 CB 1.388 47 residues pruned to eliminate duplicates Z: 17 14.876 1.998 0.514 0.416 1.000 0.562 CB 1.343 17 residues pruned to eliminate duplicates Z: 67 25.937 2.006 0.680 0.320 0.833 0.515 CB 1.386 67 residues pruned to eliminate duplicates Z: 40 19.105 2.006 0.645 0.349 0.846 0.538 CB 1.290 40 residues pruned to eliminate duplicates Z: 46 22.954 2.076 0.698 0.337 0.867 0.511 CB 1.338 46 residues pruned to eliminate duplicates Z: 139 38.513 2.075 0.670 0.316 0.841 0.464 CB 1.379 52 residues pruned to eliminate duplicates Z: 7 7.380 1.957 0.422 0.526 0.833 0.500 CA 1.266 7 residues pruned to eliminate duplicates Z: 62 29.218 2.063 0.670 0.360 0.934 0.525 CB 1.351 62 residues pruned to eliminate duplicates Z: 32 17.365 1.987 0.671 0.388 0.806 0.645 CB 1.312 32 residues pruned to eliminate duplicates Z: 25 12.477 1.930 0.469 0.299 0.833 0.542 CB 1.349 25 residues pruned to eliminate duplicates Z: 56 24.822 2.047 0.774 0.361 0.800 0.545 CB 1.338 56 residues pruned to eliminate duplicates Z: 76 27.645 2.069 0.621 0.326 0.827 0.547 CB 1.395 76 residues pruned to eliminate duplicates Z: 24 11.923 1.954 0.397 0.309 0.870 0.478 CB 1.294 24 residues pruned to eliminate duplicates Z: 58 25.540 2.104 0.774 0.254 0.842 0.404 CB 1.429 58 residues pruned to eliminate duplicates Z: 9 2.841 2.013 0.336 0.207 0.625 0.500 CB 0.846 9 residues pruned to eliminate duplicates Z: 121 38.279 2.118 0.684 0.308 0.850 0.400 CB 1.426 121 residues pruned to eliminate duplicates Z: 87 31.644 2.095 0.678 0.333 0.826 0.500 CB 1.411 87 residues pruned to eliminate duplicates Z: 21 20.787 2.165 0.999 0.351 0.900 0.550 CB 1.403 21 residues pruned to eliminate duplicates Z: 51 23.389 2.073 0.889 0.309 0.780 0.460 CB 1.339 51 residues pruned to eliminate duplicates Z: 44 26.997 2.117 0.820 0.369 0.930 0.442 CB 1.322 44 residues pruned to eliminate duplicates Z: 80 30.903 2.054 0.674 0.318 0.873 0.430 CB 1.415 80 residues pruned to eliminate duplicates Z: 33 23.254 2.128 0.915 0.389 0.844 0.500 CB 1.345 33 residues pruned to eliminate duplicates Z: 48 28.777 2.121 0.662 0.363 0.936 0.404 CB 1.473 48 residues pruned to eliminate duplicates Z: 78 34.100 2.163 0.640 0.342 0.844 0.403 CB 1.542 78 residues pruned to eliminate duplicates Z: 22 20.851 2.120 1.044 0.400 0.857 0.476 CB 1.361 22 residues pruned to eliminate duplicates Z: 21 24.821 2.271 1.045 0.461 0.850 0.550 CB 1.462 21 residues pruned to eliminate duplicates Z: 22 23.108 2.153 1.126 0.481 0.857 0.571 CB 1.310 22 residues pruned to eliminate duplicates Z: 11 17.857 2.278 1.103 0.295 1.000 0.300 CB 1.483 11 residues pruned to eliminate duplicates Z: 11 18.220 2.164 1.029 0.346 1.000 0.600 CB 1.552 11 residues pruned to eliminate duplicates Z: 22 23.440 2.250 0.898 0.438 0.857 0.524 CB 1.490 22 residues pruned to eliminate duplicates Z: 21 21.098 2.156 0.942 0.474 0.850 0.550 CB 1.361 21 residues pruned to eliminate duplicates Z: 11 10.836 2.141 0.990 0.237 0.900 0.400 CB 1.212 11 residues pruned to eliminate duplicates Z: 53 32.867 2.140 0.911 0.387 0.885 0.481 CB 1.421 53 residues pruned to eliminate duplicates Z: 23 20.673 2.140 1.005 0.400 0.818 0.636 CB 1.395 23 residues pruned to eliminate duplicates Z: 45 27.135 2.114 0.636 0.407 0.909 0.523 CB 1.434 45 residues pruned to eliminate duplicates Z: 54 31.225 2.120 0.775 0.407 0.887 0.528 CB 1.416 54 residues pruned to eliminate duplicates Z: 53 24.962 2.077 0.685 0.362 0.846 0.462 CB 1.356 53 residues pruned to eliminate duplicates Z: 46 35.045 2.156 0.912 0.425 0.933 0.511 CB 1.467 46 residues pruned to eliminate duplicates Z: 84 34.599 2.148 0.718 0.343 0.867 0.422 CB 1.407 84 residues pruned to eliminate duplicates Z: 74 29.469 2.112 0.573 0.305 0.877 0.466 CB 1.472 74 residues pruned to eliminate duplicates Z: 58 30.795 2.133 0.862 0.399 0.825 0.544 CB 1.386 58 residues pruned to eliminate duplicates Z: 64 33.196 2.136 0.759 0.395 0.857 0.524 CB 1.452 64 residues pruned to eliminate duplicates Z: 89 38.732 2.160 0.765 0.341 0.841 0.443 CB 1.531 89 residues pruned to eliminate duplicates Z: 93 41.088 2.169 0.788 0.345 0.880 0.424 CB 1.485 93 residues pruned to eliminate duplicates Z: 79 30.704 2.019 0.692 0.363 0.859 0.500 CB 1.372 79 residues pruned to eliminate duplicates Z: 95 37.887 2.157 0.729 0.363 0.830 0.447 CB 1.462 95 residues pruned to eliminate duplicates Z: 45 30.063 2.134 0.804 0.433 0.909 0.500 CB 1.388 45 residues pruned to eliminate duplicates Z: 93 41.359 2.148 0.776 0.379 0.848 0.478 CB 1.516 93 residues pruned to eliminate duplicates Z: 74 33.867 2.111 0.778 0.392 0.822 0.493 CB 1.439 74 residues pruned to eliminate duplicates Z: 101 36.013 2.138 0.657 0.349 0.860 0.480 CB 1.393 101 residues pruned to eliminate duplicates Z: 53 31.072 2.125 0.763 0.428 0.885 0.558 CB 1.402 53 residues pruned to eliminate duplicates Z: 93 36.874 2.155 0.696 0.356 0.837 0.457 CB 1.468 93 residues pruned to eliminate duplicates Z: 46 30.091 2.140 0.810 0.425 0.889 0.556 CB 1.409 46 residues pruned to eliminate duplicates Z: 97 38.660 2.137 0.750 0.341 0.865 0.396 CB 1.451 97 residues pruned to eliminate duplicates Z: 63 33.997 2.147 0.911 0.377 0.839 0.484 CB 1.431 63 residues pruned to eliminate duplicates Z: 53 31.914 2.160 0.830 0.401 0.885 0.519 CB 1.404 53 residues pruned to eliminate duplicates Z: 46 29.546 2.135 0.854 0.423 0.867 0.489 CB 1.392 46 residues pruned to eliminate duplicates Z: 90 36.737 2.160 0.734 0.347 0.854 0.472 CB 1.437 90 residues pruned to eliminate duplicates Z: 55 29.932 2.115 0.743 0.409 0.889 0.556 CB 1.367 55 residues pruned to eliminate duplicates Z: 56 31.100 2.100 0.825 0.397 0.873 0.527 CB 1.398 56 residues pruned to eliminate duplicates Z: 43 25.204 2.027 0.723 0.353 0.929 0.429 CB 1.407 43 residues pruned to eliminate duplicates Z: 65 36.707 2.148 0.902 0.403 0.875 0.594 CB 1.421 65 residues pruned to eliminate duplicates Z: 10 5.501 1.764 0.990 0.163 0.667 0.444 CA 1.182 10 residues pruned to eliminate duplicates Z: 60 35.237 2.094 0.870 0.422 0.915 0.525 CB 1.388 60 residues pruned to eliminate duplicates Z: 76 33.089 2.119 0.715 0.353 0.867 0.453 CB 1.423 76 residues pruned to eliminate duplicates Z: 92 43.041 2.187 0.811 0.383 0.857 0.505 CB 1.506 92 residues pruned to eliminate duplicates Z: 65 33.788 2.141 0.687 0.383 0.891 0.500 CB 1.487 65 residues pruned to eliminate duplicates Z: 95 37.386 2.151 0.686 0.362 0.862 0.447 CB 1.432 95 residues pruned to eliminate duplicates Z: 127 42.813 2.102 0.710 0.363 0.873 0.508 CB 1.408 127 residues pruned to eliminate duplicates Z: 75 30.482 2.098 0.672 0.336 0.851 0.473 CB 1.420 75 residues pruned to eliminate duplicates Z: 62 31.994 2.044 0.754 0.379 0.918 0.492 CB 1.415 62 residues pruned to eliminate duplicates Z: 93 42.815 2.180 0.837 0.384 0.859 0.489 CB 1.467 93 residues pruned to eliminate duplicates Z: 97 38.145 2.131 0.771 0.369 0.833 0.396 CB 1.424 97 residues pruned to eliminate duplicates Z: 42 24.491 2.144 0.649 0.336 0.854 0.390 CB 1.516 42 residues pruned to eliminate duplicates Z: 42 21.071 2.164 0.543 0.323 0.780 0.390 CB 1.534 42 residues pruned to eliminate duplicates Z: 116 40.507 2.090 0.718 0.360 0.861 0.470 CB 1.422 116 residues pruned to eliminate duplicates Z: 40 23.238 2.227 0.526 0.295 0.872 0.410 CB 1.580 40 residues pruned to eliminate duplicates Z: 93 40.933 2.156 0.762 0.378 0.859 0.478 CB 1.489 93 residues pruned to eliminate duplicates Z: 38 24.980 2.210 0.778 0.312 0.865 0.378 CB 1.489 38 residues pruned to eliminate duplicates Z: 90 42.286 2.172 0.833 0.376 0.888 0.461 CB 1.448 90 residues pruned to eliminate duplicates Z: 28 17.421 2.182 0.585 0.271 0.852 0.444 CB 1.476 28 residues pruned to eliminate duplicates Z: 86 38.846 2.140 0.923 0.384 0.824 0.424 CB 1.406 86 residues pruned to eliminate duplicates Z: 49 28.479 2.175 0.818 0.373 0.792 0.458 CB 1.504 49 residues pruned to eliminate duplicates Z: 42 26.945 2.185 0.669 0.365 0.878 0.439 CB 1.518 42 residues pruned to eliminate duplicates Z: 94 42.424 2.163 0.832 0.384 0.871 0.473 CB 1.442 94 residues pruned to eliminate duplicates Z: 43 23.533 2.168 0.768 0.333 0.786 0.476 CB 1.447 43 residues pruned to eliminate duplicates Z: 44 26.108 2.158 0.712 0.357 0.837 0.419 CB 1.502 44 residues pruned to eliminate duplicates Z: 91 39.134 2.134 0.788 0.397 0.867 0.500 CB 1.390 91 residues pruned to eliminate duplicates Z: 82 35.171 2.132 0.747 0.365 0.852 0.481 CB 1.423 82 residues pruned to eliminate duplicates Z: 33 19.343 2.107 0.649 0.322 0.844 0.375 CB 1.419 33 residues pruned to eliminate duplicates Z: 41 29.677 2.208 0.738 0.372 0.925 0.425 CB 1.517 41 residues pruned to eliminate duplicates Z: 32 22.655 2.139 0.820 0.382 0.871 0.484 CB 1.360 32 residues pruned to eliminate duplicates Z: 45 28.276 2.231 0.842 0.358 0.795 0.523 CB 1.520 45 residues pruned to eliminate duplicates Z: 92 43.504 2.186 0.892 0.389 0.857 0.527 CB 1.447 92 residues pruned to eliminate duplicates Z: 53 23.616 2.107 0.554 0.332 0.827 0.346 CB 1.453 53 residues pruned to eliminate duplicates Z: 32 21.523 2.110 0.690 0.361 0.871 0.419 CB 1.445 32 residues pruned to eliminate duplicates Z: 38 23.561 2.226 0.679 0.335 0.811 0.459 CB 1.530 38 residues pruned to eliminate duplicates Z: 88 40.165 2.149 0.838 0.379 0.851 0.506 CB 1.459 88 residues pruned to eliminate duplicates Z: 38 22.455 2.065 0.718 0.352 0.838 0.432 CB 1.457 38 residues pruned to eliminate duplicates Z: 77 34.576 2.096 0.666 0.393 0.882 0.539 CB 1.442 77 residues pruned to eliminate duplicates Z: 44 29.831 2.209 0.813 0.355 0.837 0.419 CB 1.588 44 residues pruned to eliminate duplicates Z: 24 16.029 2.140 0.630 0.275 0.783 0.304 CB 1.580 24 residues pruned to eliminate duplicates Z: 41 26.073 2.191 0.771 0.355 0.800 0.525 CB 1.554 41 residues pruned to eliminate duplicates Z: 8 5.893 1.645 0.547 0.382 0.714 0.429 N 1.390 8 residues pruned to eliminate duplicates Z: 96 37.649 2.102 0.839 0.394 0.811 0.463 CB 1.379 96 residues pruned to eliminate duplicates Z: 11 4.181 1.516 0.273 0.382 0.900 0.600 CB 0.863 8 residues pruned to eliminate duplicates Z: 9 10.329 1.868 0.362 0.600 1.000 0.500 CB 1.305 Z: 7 13.128 2.028 0.769 0.556 1.000 0.667 CB 1.414 7 residues pruned to eliminate duplicates Z: 7 9.807 1.967 0.516 0.491 1.000 0.667 CA 1.355 7 residues pruned to eliminate duplicates Z: 38 16.435 1.956 0.294 0.479 0.838 0.378 CB 1.302 10 residues pruned to eliminate duplicates Z: 6 12.010 2.027 0.820 0.637 1.000 0.800 CA 1.280 6 residues pruned to eliminate duplicates Z: 16 14.967 1.975 0.380 0.492 0.933 0.467 CB 1.531 16 residues pruned to eliminate duplicates Z: 16 15.829 2.113 0.426 0.453 0.933 0.467 CB 1.524 16 residues pruned to eliminate duplicates Z: 17 17.750 1.999 0.466 0.536 1.000 0.438 CA 1.461 17 residues pruned to eliminate duplicates Z: 16 15.375 2.046 0.359 0.534 0.933 0.400 CA 1.479 16 residues pruned to eliminate duplicates Z: 16 12.518 2.038 0.310 0.462 0.867 0.333 CB 1.453 16 residues pruned to eliminate duplicates Z: 29 13.503 1.973 0.282 0.423 0.857 0.357 CB 1.275 28 residues pruned to eliminate duplicates Z: 7 5.764 1.820 0.579 0.341 0.667 0.167 N 1.460 7 residues pruned to eliminate duplicates Z: 39 17.002 1.945 0.424 0.408 0.842 0.447 CB 1.302 39 residues pruned to eliminate duplicates Z: 37 18.650 1.961 0.349 0.478 0.861 0.472 CB 1.395 39 residues pruned to eliminate duplicates Z: 7 5.821 1.475 0.581 0.413 0.833 0.833 CA 1.339 7 residues pruned to eliminate duplicates Z: 39 19.937 1.963 0.394 0.443 0.921 0.368 CB 1.361 37 residues pruned to eliminate duplicates Z: 6 3.653 1.458 0.471 0.324 1.000 0.200 CB 0.925 6 residues pruned to eliminate duplicates Z: 39 20.785 1.969 0.405 0.503 0.895 0.526 CB 1.358 38 residues pruned to eliminate duplicates Z: 6 6.305 1.613 1.083 0.451 1.000 0.600 CB 0.883 6 residues pruned to eliminate duplicates Z: 35 19.789 2.009 0.471 0.454 0.941 0.471 CB 1.279 35 residues pruned to eliminate duplicates Z: 36 17.018 2.015 0.393 0.429 0.857 0.486 CB 1.287 36 residues pruned to eliminate duplicates Z: 13 10.387 2.001 0.516 0.442 0.917 0.583 CB 1.144 15 residues pruned to eliminate duplicates Z: 6 2.827 1.524 0.666 0.300 0.600 0.400 CA 1.038 6 residues pruned to eliminate duplicates Z: 19 15.122 1.971 0.752 0.515 0.833 0.500 CB 1.220 19 residues pruned to eliminate duplicates Z: 8 4.707 1.346 1.001 0.286 0.857 0.429 CA 0.980 8 residues pruned to eliminate duplicates Z: 7 12.044 1.811 0.999 0.654 0.833 0.667 CA 1.412 7 residues pruned to eliminate duplicates Z: 41 21.216 1.999 0.524 0.487 0.875 0.450 CB 1.275 41 residues pruned to eliminate duplicates Z: 39 21.960 2.035 0.593 0.431 0.921 0.474 CB 1.281 14 residues pruned to eliminate duplicates Z: 7 7.623 1.668 0.245 0.669 1.000 0.833 CA 1.282 7 residues pruned to eliminate duplicates Z: 13 23.233 2.026 1.148 0.606 0.917 0.583 CA 1.520 13 residues pruned to eliminate duplicates Z: 29 18.688 1.988 0.594 0.429 0.821 0.393 CB 1.461 29 residues pruned to eliminate duplicates Z: 91 39.595 2.071 0.781 0.392 0.867 0.500 CB 1.464 91 residues pruned to eliminate duplicates Z: 15 17.627 1.958 0.832 0.553 0.857 0.643 CA 1.455 15 residues pruned to eliminate duplicates Z: 14 15.637 1.924 0.613 0.534 0.923 0.462 CA 1.464 14 residues pruned to eliminate duplicates Z: 13 21.746 1.983 0.735 0.659 1.000 0.667 CA 1.575 13 residues pruned to eliminate duplicates Z: 18 17.364 1.964 0.884 0.492 0.824 0.529 CB 1.393 18 residues pruned to eliminate duplicates Z: 24 22.018 1.905 0.925 0.509 0.913 0.478 CB 1.360 24 residues pruned to eliminate duplicates Z: 29 18.677 1.994 0.530 0.436 0.786 0.536 CA 1.572 29 residues pruned to eliminate duplicates Z: 58 24.845 1.960 0.686 0.395 0.860 0.491 CB 1.294 58 residues pruned to eliminate duplicates Z: 6 4.439 1.810 0.195 0.425 1.000 1.000 CB 0.993 259 residues left after pruning, divided into chains as follows: A: 19 B: 51 C: 10 D: 7 E: 172 CC for partial structure against native data = 38.03 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.446, Connect. = 0.770 for dens.mod. cycle 1 = 0.300, Contrast = 0.515, Connect. = 0.791 for dens.mod. cycle 2 = 0.300, Contrast = 0.613, Connect. = 0.814 for dens.mod. cycle 3 = 0.300, Contrast = 0.617, Connect. = 0.815 for dens.mod. cycle 4 = 0.300, Contrast = 0.627, Connect. = 0.816 for dens.mod. cycle 5 = 0.300, Contrast = 0.628, Connect. = 0.817 for dens.mod. cycle 6 = 0.300, Contrast = 0.632, Connect. = 0.819 for dens.mod. cycle 7 = 0.300, Contrast = 0.631, Connect. = 0.819 for dens.mod. cycle 8 = 0.300, Contrast = 0.633, Connect. = 0.820 for dens.mod. cycle 9 = 0.300, Contrast = 0.632, Connect. = 0.821 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1298 peaks > 0.5 sigma used to seed fragment search Space for about 344 unique residues taking solvent into account 340 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 93 39.345 2.167 0.720 0.353 0.870 0.380 CB 1.485 B: 6 7.884 1.820 0.334 0.670 0.800 0.600 N 1.551 C: 31 20.082 2.126 0.673 0.343 0.833 0.500 CB 1.468 31 residues pruned to eliminate duplicates D: 11 15.917 1.991 0.861 0.583 0.800 0.700 CB 1.567 E: 10 14.641 2.037 0.673 0.502 0.889 0.778 CB 1.608 10 residues pruned to eliminate duplicates F: 19 14.969 2.107 0.484 0.499 0.944 0.611 CB 1.197 G: 94 39.867 2.156 0.718 0.364 0.860 0.441 CB 1.501 94 residues pruned to eliminate duplicates H: 48 25.684 2.107 0.668 0.415 0.830 0.553 CB 1.405 48 residues pruned to eliminate duplicates I: 47 25.747 2.070 0.612 0.422 0.870 0.413 CB 1.420 32 residues pruned to eliminate duplicates J: 16 13.015 2.076 0.499 0.357 0.933 0.467 CB 1.350 16 residues pruned to eliminate duplicates K: 26 17.765 2.120 0.830 0.369 0.840 0.440 CB 1.255 26 residues pruned to eliminate duplicates L: 17 13.303 2.113 0.509 0.419 0.875 0.500 CB 1.298 17 residues pruned to eliminate duplicates M: 20 16.714 2.047 0.578 0.547 0.947 0.632 CB 1.197 20 residues pruned to eliminate duplicates N: 8 8.121 2.027 0.018 0.507 0.857 0.571 CA 1.723 O: 46 25.504 2.061 0.663 0.415 0.867 0.378 CB 1.400 46 residues pruned to eliminate duplicates P: 12 15.921 1.979 0.610 0.489 1.000 0.636 CB 1.524 11 residues pruned to eliminate duplicates Q: 26 19.135 2.019 0.836 0.379 0.880 0.520 CB 1.334 6 residues pruned to eliminate duplicates R: 10 11.177 2.125 0.872 0.452 0.889 0.667 CB 1.106 10 residues pruned to eliminate duplicates S: 24 24.288 2.222 0.960 0.442 0.913 0.522 CB 1.352 24 residues pruned to eliminate duplicates T: 44 17.268 1.970 0.555 0.314 0.791 0.349 CB 1.336 44 residues pruned to eliminate duplicates U: 68 33.861 2.092 0.761 0.407 0.881 0.478 CB 1.406 53 residues pruned to eliminate duplicates V: 6 2.358 1.716 0.265 0.298 0.800 0.800 CB 0.761 W: 12 12.839 2.001 0.506 0.520 0.909 0.636 CB 1.385 12 residues pruned to eliminate duplicates X: 109 38.913 2.113 0.736 0.368 0.852 0.454 CB 1.380 109 residues pruned to eliminate duplicates Y: 30 17.645 2.006 0.695 0.349 0.862 0.517 CB 1.317 30 residues pruned to eliminate duplicates Z: 13 10.281 1.853 0.695 0.300 0.750 0.500 CB 1.576 13 residues pruned to eliminate duplicates Z: 16 24.327 2.190 1.025 0.464 1.000 0.400 CB 1.468 16 residues pruned to eliminate duplicates Z: 33 18.509 2.070 0.231 0.494 0.938 0.438 CB 1.379 8 residues pruned to eliminate duplicates Z: 67 34.947 2.145 0.789 0.405 0.818 0.530 CB 1.514 67 residues pruned to eliminate duplicates Z: 11 10.303 2.148 0.266 0.445 0.900 0.800 CB 1.409 11 residues pruned to eliminate duplicates Z: 30 18.351 2.137 0.672 0.408 0.759 0.414 CB 1.385 30 residues pruned to eliminate duplicates Z: 13 13.702 2.274 0.467 0.406 0.833 0.333 CB 1.570 13 residues pruned to eliminate duplicates Z: 6 7.034 1.769 0.099 0.730 1.000 0.800 CA 1.317 6 residues pruned to eliminate duplicates Z: 11 3.968 1.842 0.129 0.417 0.600 0.400 CB 1.096 3 residues pruned to eliminate duplicates Z: 56 23.159 2.067 0.563 0.344 0.836 0.473 CB 1.368 56 residues pruned to eliminate duplicates Z: 50 32.351 2.112 0.882 0.361 0.898 0.490 CB 1.504 50 residues pruned to eliminate duplicates Z: 25 16.227 1.893 0.693 0.477 0.833 0.458 CB 1.268 26 residues pruned to eliminate duplicates Z: 36 23.079 2.043 0.549 0.486 0.943 0.486 CB 1.325 33 residues pruned to eliminate duplicates Z: 11 7.652 1.583 0.782 0.546 0.900 0.500 CB 0.911 Z: 7 11.258 1.887 0.403 0.737 1.000 0.667 CA 1.403 7 residues pruned to eliminate duplicates Z: 63 33.479 2.178 0.786 0.353 0.839 0.435 CB 1.528 63 residues pruned to eliminate duplicates Z: 7 4.574 1.635 0.466 0.360 0.833 0.667 CB 1.087 4 residues pruned to eliminate duplicates Z: 36 23.683 2.045 0.488 0.511 0.943 0.486 CB 1.380 36 residues pruned to eliminate duplicates Z: 27 13.771 2.017 0.230 0.408 0.962 0.500 CB 1.247 27 residues pruned to eliminate duplicates Z: 35 20.566 2.053 0.521 0.445 0.882 0.529 CB 1.354 35 residues pruned to eliminate duplicates Z: 26 19.076 2.061 0.632 0.399 0.880 0.640 CB 1.433 25 residues pruned to eliminate duplicates Z: 36 17.136 2.024 0.477 0.334 0.886 0.571 CB 1.312 38 residues pruned to eliminate duplicates Z: 21 14.620 1.882 0.417 0.476 0.950 0.400 CB 1.323 21 residues pruned to eliminate duplicates Z: 35 21.029 2.060 0.451 0.471 0.882 0.500 CB 1.409 35 residues pruned to eliminate duplicates Z: 20 17.372 2.045 0.423 0.449 0.895 0.526 CB 1.613 20 residues pruned to eliminate duplicates Z: 7 7.873 1.717 0.115 0.854 0.833 0.667 CB 1.488 7 residues pruned to eliminate duplicates Z: 8 6.193 1.879 0.203 0.617 0.857 0.714 CB 1.082 8 residues pruned to eliminate duplicates Z: 14 10.675 1.945 0.594 0.493 0.846 0.692 CB 1.137 14 residues pruned to eliminate duplicates Z: 18 12.370 1.835 0.755 0.280 0.882 0.412 CB 1.353 18 residues pruned to eliminate duplicates Z: 12 20.215 2.037 0.995 0.666 0.909 0.636 CA 1.414 12 residues pruned to eliminate duplicates Z: 7 6.936 1.603 0.580 0.478 0.833 0.500 C 1.371 Z: 8 7.288 1.676 0.829 0.451 0.857 0.714 CB 1.103 7 residues pruned to eliminate duplicates Z: 31 17.290 2.001 0.571 0.406 0.800 0.500 CB 1.385 32 residues pruned to eliminate duplicates Z: 27 17.256 2.012 0.594 0.366 0.885 0.500 CB 1.377 27 residues pruned to eliminate duplicates Z: 6 8.979 1.756 0.272 0.715 1.000 0.400 CA 1.480 6 residues pruned to eliminate duplicates Z: 8 4.797 1.538 0.361 0.558 0.714 0.714 CA 1.146 8 residues pruned to eliminate duplicates Z: 21 6.014 1.691 0.415 0.269 0.700 0.450 CB 1.043 Z: 16 17.770 2.099 1.121 0.474 0.867 0.733 CB 1.221 16 residues pruned to eliminate duplicates Z: 93 36.764 2.156 0.614 0.370 0.848 0.500 CB 1.493 93 residues pruned to eliminate duplicates Z: 19 9.370 1.679 0.673 0.335 0.833 0.389 CB 1.129 10 residues pruned to eliminate duplicates Z: 12 12.542 2.210 0.494 0.474 0.909 0.727 CB 1.292 12 residues pruned to eliminate duplicates Z: 98 37.595 2.033 0.851 0.403 0.835 0.567 CB 1.345 98 residues pruned to eliminate duplicates Z: 14 13.761 2.011 0.686 0.553 0.769 0.538 CA 1.389 14 residues pruned to eliminate duplicates Z: 18 16.829 2.137 0.398 0.451 0.882 0.529 CB 1.628 18 residues pruned to eliminate duplicates Z: 18 11.600 1.949 0.632 0.362 0.824 0.471 CB 1.245 18 residues pruned to eliminate duplicates Z: 61 33.005 2.069 0.899 0.437 0.900 0.500 CB 1.287 61 residues pruned to eliminate duplicates Z: 7 15.062 1.727 1.024 0.711 1.000 0.833 CB 1.453 Z: 6 8.153 1.666 0.573 0.623 1.000 0.600 CA 1.239 6 residues pruned to eliminate duplicates Z: 37 18.550 1.982 0.481 0.467 0.833 0.417 CB 1.307 37 residues pruned to eliminate duplicates Z: 64 25.991 2.124 0.523 0.308 0.873 0.413 CB 1.435 64 residues pruned to eliminate duplicates Z: 16 16.716 2.073 0.657 0.426 0.933 0.467 CB 1.454 16 residues pruned to eliminate duplicates Z: 46 21.874 2.058 0.653 0.347 0.844 0.400 CB 1.341 46 residues pruned to eliminate duplicates Z: 34 22.151 2.084 0.522 0.442 0.939 0.485 CB 1.374 35 residues pruned to eliminate duplicates Z: 6 6.637 1.779 0.228 0.695 1.000 0.800 CA 1.136 6 residues pruned to eliminate duplicates Z: 11 2.858 1.508 0.453 0.173 0.800 0.600 CB 0.766 11 residues pruned to eliminate duplicates Z: 7 13.969 1.738 0.992 0.655 1.000 0.667 CB 1.426 7 residues pruned to eliminate duplicates Z: 8 10.321 2.016 0.348 0.497 0.857 0.429 CA 1.680 8 residues pruned to eliminate duplicates Z: 89 39.549 2.163 0.782 0.392 0.841 0.523 CB 1.459 89 residues pruned to eliminate duplicates Z: 7 10.031 1.944 1.133 0.554 0.833 0.833 CB 1.125 Z: 26 15.910 2.050 0.390 0.443 0.880 0.400 CB 1.346 26 residues pruned to eliminate duplicates Z: 33 28.547 2.104 0.948 0.414 0.938 0.562 CB 1.437 33 residues pruned to eliminate duplicates Z: 6 3.742 1.652 0.281 0.416 0.600 0.400 CB 1.439 6 residues pruned to eliminate duplicates Z: 12 6.277 1.709 0.646 0.404 0.636 0.545 CB 1.170 12 residues pruned to eliminate duplicates Z: 38 21.355 2.043 0.520 0.450 0.865 0.432 CB 1.375 38 residues pruned to eliminate duplicates 6 1.843 1.813 0.276 0.379 0.400 0.400 CB 1.013 ? Z: 65 36.439 2.158 0.804 0.404 0.859 0.531 CB 1.506 65 residues pruned to eliminate duplicates Z: 16 16.878 2.115 0.357 0.567 1.000 0.533 CB 1.424 16 residues pruned to eliminate duplicates Z: 11 7.076 1.985 0.198 0.329 0.800 0.500 CA 1.418 11 residues pruned to eliminate duplicates Z: 37 22.622 2.077 0.679 0.362 0.833 0.556 CB 1.506 37 residues pruned to eliminate duplicates Z: 53 32.438 2.127 0.855 0.419 0.846 0.596 CB 1.466 53 residues pruned to eliminate duplicates Z: 6 3.175 1.638 0.212 0.300 0.800 0.800 CB 1.118 Z: 35 24.734 2.054 0.576 0.516 0.971 0.529 CB 1.328 35 residues pruned to eliminate duplicates Z: 13 5.899 1.802 0.392 0.321 0.667 0.417 CB 1.241 13 residues pruned to eliminate duplicates Z: 6 9.970 1.683 0.571 0.738 1.000 0.800 CB 1.362 6 residues pruned to eliminate duplicates Z: 26 21.091 2.059 0.841 0.392 0.880 0.680 CB 1.418 26 residues pruned to eliminate duplicates Z: 16 8.679 2.004 0.433 0.270 0.733 0.267 CB 1.383 16 residues pruned to eliminate duplicates Z: 33 21.826 1.943 0.756 0.377 0.906 0.594 CB 1.423 33 residues pruned to eliminate duplicates Z: 7 12.752 1.723 0.807 0.701 1.000 0.833 CB 1.393 7 residues pruned to eliminate duplicates Z: 37 20.111 1.977 0.719 0.394 0.861 0.667 CB 1.281 37 residues pruned to eliminate duplicates Z: 11 5.135 1.737 0.566 0.270 0.700 0.500 CB 1.108 12 residues pruned to eliminate duplicates Z: 15 10.318 1.670 0.713 0.508 0.714 0.643 CB 1.339 15 residues pruned to eliminate duplicates Z: 68 37.513 2.155 0.747 0.402 0.881 0.522 CB 1.533 68 residues pruned to eliminate duplicates Z: 7 9.583 1.928 0.479 0.542 1.000 0.833 CB 1.316 7 residues pruned to eliminate duplicates Z: 6 3.172 1.841 -0.364 0.609 1.000 0.800 CB 1.092 Z: 8 6.384 1.787 0.572 0.592 0.857 0.714 CB 0.918 8 residues pruned to eliminate duplicates Z: 35 23.130 2.133 0.595 0.299 0.941 0.412 CB 1.550 35 residues pruned to eliminate duplicates Z: 10 11.283 2.038 0.453 0.372 0.889 0.667 CB 1.639 10 residues pruned to eliminate duplicates Z: 14 10.959 1.704 0.488 0.465 0.923 0.692 CB 1.346 9 residues pruned to eliminate duplicates Z: 29 19.409 1.967 0.668 0.383 0.929 0.536 CB 1.363 29 residues pruned to eliminate duplicates Z: 93 36.258 2.150 0.645 0.380 0.815 0.435 CB 1.490 93 residues pruned to eliminate duplicates Z: 10 3.143 1.632 -0.182 0.338 0.889 0.556 CB 1.054 Z: 11 10.096 1.819 0.957 0.447 0.800 0.500 CB 1.183 11 residues pruned to eliminate duplicates Z: 6 8.818 1.997 0.530 0.370 1.000 0.400 CB 1.484 6 residues pruned to eliminate duplicates Z: 6 8.806 1.609 0.529 0.821 1.000 0.600 N 1.211 6 residues pruned to eliminate duplicates Z: 26 16.761 2.088 0.819 0.387 0.840 0.600 CB 1.185 26 residues pruned to eliminate duplicates Z: 10 5.126 1.536 0.733 0.391 0.778 0.556 CB 0.927 10 residues pruned to eliminate duplicates Z: 11 3.722 1.557 0.324 0.279 0.700 0.400 CB 1.047 11 residues pruned to eliminate duplicates Z: 72 33.041 2.060 0.764 0.428 0.873 0.577 CB 1.332 72 residues pruned to eliminate duplicates Z: 9 8.948 1.909 0.505 0.406 0.875 0.625 CB 1.390 9 residues pruned to eliminate duplicates Z: 18 6.479 1.640 0.468 0.336 0.824 0.412 CB 0.949 18 residues pruned to eliminate duplicates Z: 36 20.587 2.041 0.404 0.464 0.914 0.400 CB 1.378 35 residues pruned to eliminate duplicates Z: 6 4.001 1.359 0.613 0.432 0.800 0.600 CA 1.095 6 residues pruned to eliminate duplicates Z: 8 7.917 1.765 0.661 0.418 0.857 0.571 CA 1.296 8 residues pruned to eliminate duplicates Z: 8 6.200 1.570 0.397 0.590 0.857 0.714 N 1.144 8 residues pruned to eliminate duplicates Z: 26 20.059 2.003 0.663 0.484 0.920 0.760 CB 1.331 26 residues pruned to eliminate duplicates Z: 23 17.466 1.798 0.478 0.535 1.000 0.545 CB 1.353 22 residues pruned to eliminate duplicates Z: 29 18.100 2.085 0.407 0.463 0.857 0.464 CB 1.413 29 residues pruned to eliminate duplicates 6 1.264 1.302 -0.011 0.387 0.800 0.400 CB 0.618 ? Z: 14 13.199 2.140 0.770 0.215 0.923 0.462 CB 1.465 14 residues pruned to eliminate duplicates Z: 23 16.664 2.130 0.439 0.429 0.818 0.409 CB 1.524 23 residues pruned to eliminate duplicates Z: 45 27.766 1.990 0.748 0.452 0.932 0.591 CB 1.357 45 residues pruned to eliminate duplicates Z: 74 29.665 2.110 0.594 0.347 0.863 0.438 CB 1.413 74 residues pruned to eliminate duplicates Z: 9 8.517 1.699 0.623 0.483 0.875 0.625 CA 1.271 9 residues pruned to eliminate duplicates Z: 67 34.311 2.143 0.658 0.388 0.879 0.485 CB 1.523 67 residues pruned to eliminate duplicates Z: 12 9.277 1.795 0.723 0.245 0.818 0.273 CA 1.484 12 residues pruned to eliminate duplicates 6 1.427 1.393 0.784 0.296 0.400 0.400 O 0.807 ? Z: 21 7.082 1.670 0.444 0.334 0.800 0.500 CB 0.984 21 residues pruned to eliminate duplicates Z: 19 8.453 1.600 0.470 0.335 0.944 0.500 CB 1.074 19 residues pruned to eliminate duplicates Z: 50 30.952 2.136 0.803 0.450 0.898 0.571 CB 1.346 50 residues pruned to eliminate duplicates Z: 8 3.127 1.488 0.527 0.287 0.571 0.143 N 1.156 8 residues pruned to eliminate duplicates Z: 14 5.463 1.656 0.568 0.504 0.769 0.538 CB 0.756 4 residues pruned to eliminate duplicates Z: 9 9.431 2.061 0.506 0.398 1.000 0.625 CB 1.196 9 residues pruned to eliminate duplicates Z: 10 13.847 1.871 0.851 0.469 0.889 0.556 CB 1.548 10 residues pruned to eliminate duplicates Z: 29 27.840 2.191 0.783 0.434 0.857 0.607 CA 1.683 29 residues pruned to eliminate duplicates Z: 6 6.885 1.838 0.209 0.571 1.000 0.600 CB 1.294 6 residues pruned to eliminate duplicates Z: 14 11.660 2.084 0.532 0.294 0.846 0.538 CB 1.508 14 residues pruned to eliminate duplicates Z: 7 4.259 1.726 0.044 0.727 0.833 0.833 CB 0.944 7 residues pruned to eliminate duplicates Z: 52 28.849 2.034 0.631 0.447 0.902 0.647 CB 1.426 55 residues pruned to eliminate duplicates Z: 89 40.273 2.144 0.773 0.397 0.864 0.489 CB 1.457 89 residues pruned to eliminate duplicates Z: 8 5.318 1.693 0.353 0.430 1.000 0.714 CB 0.943 8 residues pruned to eliminate duplicates Z: 42 22.226 2.111 0.513 0.333 0.854 0.463 CB 1.527 42 residues pruned to eliminate duplicates Z: 15 10.867 1.902 0.441 0.449 0.857 0.429 CB 1.303 15 residues pruned to eliminate duplicates Z: 8 2.112 1.320 0.439 0.335 0.857 0.571 CB 0.587 Z: 8 2.811 1.255 0.604 0.334 1.000 0.286 CB 0.633 Z: 7 3.003 1.472 0.208 0.446 0.667 0.500 N 1.093 Z: 27 14.471 1.953 0.376 0.419 0.885 0.385 CB 1.299 27 residues pruned to eliminate duplicates Z: 6 2.731 1.608 0.137 0.585 1.000 0.600 CB 0.616 Z: 10 2.807 1.456 0.010 0.379 0.889 0.556 CB 0.814 6 1.694 1.306 0.154 0.100 0.800 0.400 O 1.047 ? Z: 24 7.181 1.838 0.443 0.227 0.696 0.522 CB 1.117 24 residues pruned to eliminate duplicates Z: 18 11.690 1.824 0.726 0.308 0.824 0.471 CB 1.352 18 residues pruned to eliminate duplicates Z: 51 26.282 2.142 0.650 0.350 0.860 0.500 CB 1.439 51 residues pruned to eliminate duplicates Z: 11 12.617 1.768 0.762 0.474 0.900 0.700 CB 1.461 11 residues pruned to eliminate duplicates Z: 7 2.658 1.320 0.512 0.413 0.667 0.333 CB 0.893 Z: 17 6.406 1.549 0.643 0.412 0.875 0.500 CB 0.788 17 residues pruned to eliminate duplicates Z: 8 5.896 1.864 0.576 0.607 0.714 0.429 CB 0.960 8 residues pruned to eliminate duplicates Z: 9 5.975 1.716 0.310 0.421 0.750 0.625 CB 1.361 9 residues pruned to eliminate duplicates Z: 12 4.532 1.350 0.414 0.316 0.818 0.273 N 1.072 Z: 10 8.612 1.748 0.627 0.435 0.889 0.667 CB 1.215 10 residues pruned to eliminate duplicates Z: 12 6.256 1.895 0.441 0.296 0.636 0.545 CB 1.364 14 residues pruned to eliminate duplicates Z: 20 16.327 1.890 0.662 0.555 0.947 0.632 CB 1.193 20 residues pruned to eliminate duplicates Z: 27 23.815 2.266 0.644 0.384 0.846 0.538 CB 1.676 27 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 10 3.851 1.522 0.249 0.479 0.778 0.556 CB 0.887 6 residues pruned to eliminate duplicates Z: 6 3.891 1.402 0.264 0.606 0.800 0.600 CA 1.109 6 residues pruned to eliminate duplicates Z: 26 6.295 1.722 0.349 0.201 0.760 0.320 CB 1.017 17 residues pruned to eliminate duplicates Z: 6 4.441 1.544 0.811 0.317 0.800 0.200 CB 1.086 6 residues pruned to eliminate duplicates Z: 17 5.989 1.841 0.436 0.185 0.688 0.375 CB 1.203 17 residues pruned to eliminate duplicates Z: 20 7.267 1.803 0.426 0.224 0.789 0.368 CB 1.135 27 residues pruned to eliminate duplicates Z: 8 11.053 1.882 0.597 0.535 1.000 0.714 CB 1.342 8 residues pruned to eliminate duplicates Z: 16 15.611 2.068 0.490 0.425 0.933 0.467 CB 1.516 16 residues pruned to eliminate duplicates Z: 37 22.498 1.995 0.498 0.465 0.972 0.417 CB 1.336 37 residues pruned to eliminate duplicates Z: 6 8.066 1.696 0.772 0.627 1.000 0.600 CB 1.065 6 residues pruned to eliminate duplicates Z: 34 20.887 2.091 0.526 0.460 0.848 0.515 CB 1.398 34 residues pruned to eliminate duplicates Z: 36 22.156 2.044 0.491 0.475 0.943 0.514 CB 1.337 36 residues pruned to eliminate duplicates Z: 35 23.277 2.065 0.597 0.474 0.912 0.471 CB 1.364 35 residues pruned to eliminate duplicates Z: 18 14.329 1.971 0.415 0.469 0.882 0.471 CB 1.457 18 residues pruned to eliminate duplicates Z: 30 20.052 2.090 0.360 0.473 0.897 0.379 CB 1.502 30 residues pruned to eliminate duplicates Z: 33 21.379 2.104 0.435 0.479 0.906 0.312 CB 1.410 33 residues pruned to eliminate duplicates Z: 34 21.135 2.056 0.442 0.487 0.939 0.333 CB 1.338 34 residues pruned to eliminate duplicates Z: 34 21.674 2.100 0.502 0.456 0.879 0.485 CB 1.423 34 residues pruned to eliminate duplicates Z: 33 23.599 2.106 0.510 0.519 0.938 0.469 CB 1.373 33 residues pruned to eliminate duplicates Z: 34 22.195 2.098 0.403 0.483 0.970 0.394 CB 1.377 34 residues pruned to eliminate duplicates Z: 25 19.492 2.143 0.417 0.489 0.917 0.375 CB 1.446 25 residues pruned to eliminate duplicates Z: 24 17.531 2.160 0.431 0.464 0.870 0.348 CB 1.410 24 residues pruned to eliminate duplicates Z: 28 20.079 2.123 0.427 0.492 0.889 0.407 CB 1.448 28 residues pruned to eliminate duplicates Z: 35 22.793 2.077 0.476 0.493 0.941 0.382 CB 1.364 35 residues pruned to eliminate duplicates Z: 35 19.794 2.085 0.404 0.472 0.853 0.441 CB 1.398 35 residues pruned to eliminate duplicates Z: 35 20.708 2.077 0.406 0.466 0.912 0.441 CB 1.382 35 residues pruned to eliminate duplicates Z: 36 19.099 2.050 0.377 0.459 0.886 0.429 CB 1.346 36 residues pruned to eliminate duplicates Z: 37 21.013 2.032 0.457 0.479 0.889 0.389 CB 1.360 37 residues pruned to eliminate duplicates Z: 34 20.201 2.086 0.413 0.437 0.939 0.364 CB 1.355 34 residues pruned to eliminate duplicates Z: 33 23.177 2.096 0.447 0.493 0.969 0.406 CB 1.405 33 residues pruned to eliminate duplicates Z: 33 22.592 2.095 0.532 0.509 0.906 0.438 CB 1.361 33 residues pruned to eliminate duplicates Z: 27 21.299 2.136 0.489 0.512 0.923 0.423 CB 1.406 27 residues pruned to eliminate duplicates Z: 27 16.176 2.089 0.284 0.445 0.885 0.423 CB 1.414 27 residues pruned to eliminate duplicates Z: 26 20.084 2.139 0.437 0.468 0.960 0.440 CB 1.407 26 residues pruned to eliminate duplicates Z: 34 18.010 2.044 0.307 0.447 0.939 0.455 CB 1.318 34 residues pruned to eliminate duplicates Z: 14 9.893 2.002 0.652 0.397 0.923 0.385 CB 1.002 14 residues pruned to eliminate duplicates Z: 12 9.226 2.072 0.486 0.392 0.909 0.273 CB 1.113 12 residues pruned to eliminate duplicates Z: 36 20.239 1.991 0.547 0.469 0.914 0.486 CB 1.254 36 residues pruned to eliminate duplicates Z: 23 15.923 1.854 0.938 0.499 0.773 0.455 CB 1.224 23 residues pruned to eliminate duplicates Z: 8 4.616 1.314 0.499 0.412 1.000 0.571 CB 0.971 8 residues pruned to eliminate duplicates Z: 7 7.864 1.627 0.877 0.665 0.833 0.667 N 1.084 7 residues pruned to eliminate duplicates Z: 18 8.309 1.581 0.584 0.436 0.824 0.529 CB 1.044 18 residues pruned to eliminate duplicates Z: 16 10.561 1.630 0.706 0.515 0.800 0.533 N 1.207 16 residues pruned to eliminate duplicates Z: 6 10.645 1.989 0.443 0.650 1.000 0.800 O 1.443 6 residues pruned to eliminate duplicates Z: 40 19.853 2.003 0.669 0.343 0.872 0.513 CB 1.294 37 residues pruned to eliminate duplicates Z: 9 8.713 1.655 0.480 0.492 1.000 0.375 N 1.269 9 residues pruned to eliminate duplicates Z: 18 15.950 1.965 0.837 0.335 0.882 0.412 CB 1.455 18 residues pruned to eliminate duplicates Z: 10 14.957 2.195 1.000 0.318 0.889 0.444 CB 1.562 10 residues pruned to eliminate duplicates Z: 11 10.312 2.143 0.675 0.239 0.800 0.300 CB 1.536 11 residues pruned to eliminate duplicates Z: 11 11.284 2.115 0.588 0.260 0.900 0.500 CA 1.553 11 residues pruned to eliminate duplicates Z: 36 13.862 1.951 0.389 0.254 0.829 0.457 CB 1.385 36 residues pruned to eliminate duplicates Z: 57 29.090 2.086 0.803 0.375 0.839 0.571 CB 1.408 57 residues pruned to eliminate duplicates Z: 110 37.663 2.094 0.560 0.334 0.917 0.459 CB 1.443 110 residues pruned to eliminate duplicates Z: 6 4.169 1.932 0.101 0.285 0.800 0.600 CA 1.395 7 1.654 1.415 0.078 0.204 0.667 0.500 CA 0.943 ? Z: 7 5.048 1.761 0.564 0.232 0.667 0.333 O 1.533 7 residues pruned to eliminate duplicates Z: 100 38.693 2.136 0.666 0.357 0.869 0.465 CB 1.468 106 residues pruned to eliminate duplicates Z: 67 37.259 2.166 0.799 0.399 0.864 0.515 CB 1.516 67 residues pruned to eliminate duplicates Z: 108 41.275 2.125 0.781 0.376 0.832 0.439 CB 1.446 108 residues pruned to eliminate duplicates Z: 89 40.564 2.117 0.795 0.411 0.875 0.500 CB 1.428 89 residues pruned to eliminate duplicates Z: 55 28.485 2.163 0.707 0.347 0.796 0.370 CB 1.556 55 residues pruned to eliminate duplicates Z: 61 23.931 2.146 0.566 0.317 0.817 0.400 CB 1.378 61 residues pruned to eliminate duplicates Z: 64 27.087 2.163 0.594 0.308 0.810 0.397 CB 1.514 64 residues pruned to eliminate duplicates Z: 62 35.629 2.125 0.830 0.435 0.885 0.443 CB 1.416 62 residues pruned to eliminate duplicates Z: 124 40.276 2.063 0.678 0.374 0.837 0.480 CB 1.433 124 residues pruned to eliminate duplicates Z: 66 35.234 2.130 0.884 0.395 0.862 0.508 CB 1.413 66 residues pruned to eliminate duplicates Z: 16 15.688 2.109 0.636 0.289 0.933 0.400 CB 1.595 16 residues pruned to eliminate duplicates Z: 92 40.762 2.178 0.678 0.379 0.912 0.462 CB 1.458 92 residues pruned to eliminate duplicates Z: 78 33.821 2.138 0.678 0.366 0.857 0.519 CB 1.448 78 residues pruned to eliminate duplicates Z: 43 23.722 2.054 0.699 0.340 0.857 0.452 CB 1.456 43 residues pruned to eliminate duplicates Z: 65 33.169 2.144 0.768 0.388 0.859 0.453 CB 1.434 65 residues pruned to eliminate duplicates Z: 109 41.043 2.129 0.695 0.371 0.889 0.463 CB 1.414 109 residues pruned to eliminate duplicates Z: 15 13.360 2.246 0.540 0.299 0.786 0.429 CB 1.645 15 residues pruned to eliminate duplicates Z: 76 36.131 2.148 0.682 0.349 0.907 0.427 CB 1.501 76 residues pruned to eliminate duplicates Z: 45 27.564 2.184 0.656 0.354 0.886 0.432 CB 1.518 45 residues pruned to eliminate duplicates Z: 28 17.302 2.177 0.541 0.363 0.778 0.407 CB 1.478 28 residues pruned to eliminate duplicates Z: 94 37.946 2.136 0.763 0.364 0.871 0.495 CB 1.389 94 residues pruned to eliminate duplicates Z: 64 26.786 2.153 0.633 0.310 0.810 0.476 CB 1.464 64 residues pruned to eliminate duplicates Z: 94 39.657 2.173 0.772 0.400 0.839 0.495 CB 1.415 94 residues pruned to eliminate duplicates Z: 48 27.733 2.151 0.843 0.354 0.809 0.447 CB 1.478 48 residues pruned to eliminate duplicates Z: 95 39.148 2.093 0.770 0.404 0.862 0.479 CB 1.399 95 residues pruned to eliminate duplicates Z: 41 24.108 2.105 0.723 0.400 0.825 0.450 CB 1.415 41 residues pruned to eliminate duplicates Z: 33 28.166 2.205 0.806 0.407 0.875 0.500 CB 1.576 33 residues pruned to eliminate duplicates Z: 31 23.038 2.183 0.674 0.393 0.867 0.400 CB 1.488 31 residues pruned to eliminate duplicates Z: 27 27.880 2.163 1.008 0.416 0.846 0.500 CB 1.623 27 residues pruned to eliminate duplicates Z: 89 42.602 2.201 0.802 0.377 0.898 0.500 CB 1.455 89 residues pruned to eliminate duplicates Z: 25 20.657 2.227 0.733 0.398 0.792 0.375 CB 1.538 25 residues pruned to eliminate duplicates Z: 53 30.288 2.197 0.836 0.356 0.846 0.385 CB 1.437 53 residues pruned to eliminate duplicates Z: 31 20.903 2.140 0.690 0.411 0.833 0.467 CB 1.389 31 residues pruned to eliminate duplicates Z: 62 25.594 2.127 0.615 0.353 0.787 0.459 CB 1.422 62 residues pruned to eliminate duplicates Z: 93 44.202 2.171 0.812 0.412 0.870 0.511 CB 1.477 93 residues pruned to eliminate duplicates Z: 37 22.282 2.267 0.660 0.314 0.778 0.389 CB 1.559 37 residues pruned to eliminate duplicates Z: 75 32.546 2.154 0.694 0.371 0.797 0.514 CB 1.493 75 residues pruned to eliminate duplicates Z: 42 21.888 2.129 0.686 0.297 0.829 0.415 CB 1.442 42 residues pruned to eliminate duplicates Z: 51 29.582 2.173 0.723 0.371 0.840 0.440 CB 1.527 51 residues pruned to eliminate duplicates Z: 100 36.414 2.082 0.751 0.361 0.838 0.515 CB 1.391 100 residues pruned to eliminate duplicates Z: 42 27.871 2.182 0.689 0.365 0.902 0.439 CB 1.513 42 residues pruned to eliminate duplicates Z: 93 41.486 2.168 0.753 0.386 0.870 0.511 CB 1.477 93 residues pruned to eliminate duplicates Z: 24 13.613 2.142 0.582 0.340 0.696 0.391 CB 1.434 24 residues pruned to eliminate duplicates Z: 43 24.407 2.168 0.669 0.361 0.810 0.524 CB 1.494 43 residues pruned to eliminate duplicates Z: 21 16.272 1.909 0.930 0.411 0.850 0.450 CB 1.275 21 residues pruned to eliminate duplicates Z: 7 7.682 1.680 0.552 0.630 1.000 0.667 CB 1.065 7 residues pruned to eliminate duplicates Z: 19 17.309 1.920 0.639 0.533 0.889 0.611 CA 1.411 19 residues pruned to eliminate duplicates Z: 27 18.204 1.916 0.642 0.470 0.885 0.462 CB 1.323 27 residues pruned to eliminate duplicates Z: 18 18.672 2.005 0.819 0.505 0.882 0.353 CB 1.401 18 residues pruned to eliminate duplicates Z: 58 32.820 2.123 0.767 0.409 0.860 0.404 CB 1.483 58 residues pruned to eliminate duplicates Z: 118 42.792 2.105 0.797 0.393 0.838 0.444 CB 1.398 118 residues pruned to eliminate duplicates Z: 24 18.133 1.979 0.557 0.451 0.913 0.522 CB 1.412 24 residues pruned to eliminate duplicates Z: 21 18.092 1.910 0.729 0.530 0.950 0.400 CA 1.252 21 residues pruned to eliminate duplicates Z: 47 26.208 2.082 0.692 0.416 0.826 0.435 CB 1.450 47 residues pruned to eliminate duplicates Z: 17 18.764 2.043 0.914 0.479 0.875 0.375 CB 1.401 17 residues pruned to eliminate duplicates Z: 23 18.673 1.956 0.675 0.504 0.864 0.409 CA 1.402 23 residues pruned to eliminate duplicates Z: 58 32.432 2.088 0.856 0.417 0.807 0.456 CB 1.497 58 residues pruned to eliminate duplicates Z: 14 23.818 2.137 0.983 0.586 0.923 0.462 CA 1.555 14 residues pruned to eliminate duplicates Z: 17 16.924 2.080 0.696 0.452 0.812 0.438 CB 1.551 17 residues pruned to eliminate duplicates Z: 14 14.374 2.025 0.771 0.555 0.846 0.538 CA 1.245 14 residues pruned to eliminate duplicates Z: 42 21.972 2.092 0.598 0.388 0.805 0.341 CB 1.436 42 residues pruned to eliminate duplicates Z: 17 17.301 2.053 0.613 0.493 0.938 0.438 CB 1.402 17 residues pruned to eliminate duplicates Z: 30 17.631 1.960 0.482 0.453 0.862 0.414 CA 1.372 30 residues pruned to eliminate duplicates Z: 23 12.883 2.113 0.340 0.339 0.818 0.545 CB 1.414 23 residues pruned to eliminate duplicates Z: 27 13.294 2.043 0.194 0.410 0.923 0.462 CB 1.272 27 residues pruned to eliminate duplicates Z: 23 11.475 2.098 0.292 0.321 0.818 0.591 CB 1.343 23 residues pruned to eliminate duplicates Z: 14 8.100 1.960 0.232 0.288 0.769 0.538 CA 1.534 14 residues pruned to eliminate duplicates Z: 14 7.407 2.014 0.242 0.246 0.846 0.308 CB 1.301 14 residues pruned to eliminate duplicates Z: 7 6.508 2.033 -0.038 0.359 1.000 0.333 CB 1.583 7 residues pruned to eliminate duplicates Z: 23 12.541 2.107 0.297 0.324 0.864 0.455 CB 1.374 23 residues pruned to eliminate duplicates Z: 24 11.697 2.078 0.239 0.306 0.870 0.478 CB 1.352 24 residues pruned to eliminate duplicates Z: 7 7.316 1.997 0.611 0.442 0.833 0.333 CB 1.183 7 residues pruned to eliminate duplicates Z: 18 13.594 2.010 0.475 0.460 0.882 0.588 CB 1.313 18 residues pruned to eliminate duplicates Z: 14 13.666 2.162 0.385 0.501 1.000 0.615 CB 1.264 14 residues pruned to eliminate duplicates Z: 24 14.602 1.950 0.647 0.404 0.870 0.522 CB 1.207 18 residues pruned to eliminate duplicates Z: 6 4.423 1.530 0.461 0.465 1.000 0.800 CA 0.918 6 residues pruned to eliminate duplicates Z: 24 15.281 2.077 0.385 0.398 0.913 0.609 CB 1.352 24 residues pruned to eliminate duplicates Z: 17 11.106 2.034 0.480 0.310 0.812 0.500 CB 1.400 17 residues pruned to eliminate duplicates Z: 65 27.295 2.132 0.531 0.319 0.859 0.438 CB 1.485 65 residues pruned to eliminate duplicates Z: 46 23.427 2.021 0.513 0.412 0.911 0.533 CB 1.375 46 residues pruned to eliminate duplicates Z: 40 21.144 2.093 0.483 0.439 0.821 0.538 CB 1.415 40 residues pruned to eliminate duplicates Z: 19 15.855 2.121 0.551 0.513 0.889 0.611 CB 1.262 19 residues pruned to eliminate duplicates Z: 21 13.340 2.046 0.425 0.470 0.950 0.550 CB 1.110 21 residues pruned to eliminate duplicates Z: 29 12.189 2.075 0.371 0.404 0.786 0.536 CB 1.140 29 residues pruned to eliminate duplicates Z: 21 12.859 2.022 0.416 0.464 0.900 0.650 CB 1.158 21 residues pruned to eliminate duplicates Z: 20 12.627 2.057 0.377 0.478 0.895 0.474 CB 1.169 20 residues pruned to eliminate duplicates Z: 24 12.300 1.912 0.406 0.419 0.826 0.478 CB 1.257 24 residues pruned to eliminate duplicates Z: 12 11.222 2.044 0.604 0.424 0.818 0.545 CB 1.365 12 residues pruned to eliminate duplicates Z: 84 30.335 2.066 0.629 0.327 0.904 0.482 CB 1.324 84 residues pruned to eliminate duplicates Z: 36 23.316 2.062 0.602 0.398 0.914 0.657 CB 1.453 39 residues pruned to eliminate duplicates Z: 6 3.521 1.585 0.252 0.301 0.800 0.800 CA 1.237 6 residues pruned to eliminate duplicates Z: 39 21.639 2.032 0.553 0.389 0.868 0.684 CB 1.441 39 residues pruned to eliminate duplicates Z: 36 19.690 2.029 0.692 0.386 0.829 0.714 CB 1.321 36 residues pruned to eliminate duplicates Z: 29 20.328 1.991 0.734 0.381 0.857 0.536 CB 1.474 29 residues pruned to eliminate duplicates Z: 25 12.508 1.971 0.501 0.392 0.792 0.583 CB 1.223 25 residues pruned to eliminate duplicates Z: 38 18.075 2.027 0.624 0.392 0.784 0.541 CB 1.291 38 residues pruned to eliminate duplicates Z: 36 19.963 2.041 0.546 0.359 0.886 0.657 CB 1.405 36 residues pruned to eliminate duplicates Z: 36 22.477 2.071 0.618 0.388 0.914 0.629 CB 1.397 36 residues pruned to eliminate duplicates Z: 32 17.012 1.936 0.751 0.322 0.774 0.548 CB 1.417 32 residues pruned to eliminate duplicates Z: 45 19.961 1.926 0.642 0.379 0.864 0.636 CB 1.254 45 residues pruned to eliminate duplicates Z: 21 19.873 2.076 0.844 0.573 0.850 0.650 CB 1.273 21 residues pruned to eliminate duplicates Z: 36 21.271 2.014 0.771 0.358 0.886 0.571 CB 1.327 36 residues pruned to eliminate duplicates Z: 21 12.899 1.934 0.523 0.383 0.800 0.450 CB 1.386 21 residues pruned to eliminate duplicates Z: 11 13.108 1.851 0.905 0.527 0.900 0.600 CB 1.272 11 residues pruned to eliminate duplicates Z: 22 12.814 1.999 0.664 0.444 0.762 0.571 CB 1.169 22 residues pruned to eliminate duplicates Z: 40 20.927 1.974 0.706 0.390 0.897 0.590 CB 1.246 40 residues pruned to eliminate duplicates Z: 30 13.648 1.878 0.616 0.388 0.862 0.483 CB 1.091 30 residues pruned to eliminate duplicates Z: 50 26.488 2.029 0.719 0.395 0.878 0.653 CB 1.381 50 residues pruned to eliminate duplicates Z: 85 34.257 2.030 0.699 0.407 0.917 0.583 CB 1.303 85 residues pruned to eliminate duplicates Z: 23 13.573 1.979 0.522 0.299 0.864 0.364 CB 1.392 23 residues pruned to eliminate duplicates Z: 33 14.666 1.948 0.371 0.362 0.844 0.625 CB 1.335 33 residues pruned to eliminate duplicates Z: 17 13.193 1.980 0.566 0.378 0.875 0.438 CB 1.385 17 residues pruned to eliminate duplicates Z: 17 12.064 1.990 0.358 0.397 0.938 0.500 CB 1.328 17 residues pruned to eliminate duplicates Z: 31 13.954 1.926 0.525 0.360 0.767 0.400 CB 1.316 31 residues pruned to eliminate duplicates Z: 68 26.747 2.053 0.669 0.342 0.851 0.522 CB 1.331 68 residues pruned to eliminate duplicates Z: 33 18.522 1.958 0.621 0.396 0.844 0.531 CB 1.365 33 residues pruned to eliminate duplicates Z: 23 12.013 1.941 0.347 0.352 0.864 0.591 CB 1.331 23 residues pruned to eliminate duplicates Z: 17 12.284 1.966 0.439 0.392 0.875 0.688 CB 1.390 17 residues pruned to eliminate duplicates Z: 25 19.132 2.000 0.624 0.475 0.875 0.625 CB 1.408 25 residues pruned to eliminate duplicates Z: 15 13.137 1.966 0.834 0.378 0.786 0.429 CB 1.411 15 residues pruned to eliminate duplicates Z: 108 31.824 2.052 0.616 0.303 0.813 0.421 CB 1.421 108 residues pruned to eliminate duplicates Z: 14 13.549 2.029 0.703 0.438 0.923 0.538 CB 1.256 14 residues pruned to eliminate duplicates Z: 25 18.534 2.192 0.909 0.364 0.833 0.542 CB 1.255 25 residues pruned to eliminate duplicates Z: 73 32.385 2.101 0.794 0.328 0.806 0.486 CB 1.518 73 residues pruned to eliminate duplicates Z: 21 25.723 2.185 1.110 0.430 0.900 0.550 CB 1.490 21 residues pruned to eliminate duplicates Z: 94 36.355 2.143 0.703 0.337 0.828 0.387 CB 1.491 94 residues pruned to eliminate duplicates Z: 22 20.377 2.145 0.984 0.375 0.810 0.571 CB 1.475 22 residues pruned to eliminate duplicates Z: 34 24.925 2.133 0.882 0.389 0.848 0.515 CB 1.433 34 residues pruned to eliminate duplicates Z: 46 24.898 2.127 0.851 0.326 0.800 0.444 CB 1.426 46 residues pruned to eliminate duplicates Z: 36 25.241 2.116 0.878 0.374 0.886 0.571 CB 1.386 36 residues pruned to eliminate duplicates Z: 34 25.976 2.153 0.857 0.428 0.879 0.545 CB 1.386 34 residues pruned to eliminate duplicates Z: 103 38.800 2.065 0.816 0.383 0.863 0.500 CB 1.345 103 residues pruned to eliminate duplicates Z: 33 24.720 2.105 0.767 0.406 0.906 0.500 CB 1.430 33 residues pruned to eliminate duplicates Z: 95 40.852 2.186 0.720 0.351 0.904 0.372 CB 1.457 95 residues pruned to eliminate duplicates Z: 41 25.726 2.052 0.798 0.401 0.900 0.575 CB 1.361 41 residues pruned to eliminate duplicates Z: 22 25.488 2.193 0.976 0.431 0.905 0.476 CB 1.524 22 residues pruned to eliminate duplicates Z: 12 10.132 1.973 0.731 0.229 0.818 0.273 CB 1.499 12 residues pruned to eliminate duplicates Z: 23 25.624 2.180 0.977 0.448 0.909 0.500 CB 1.470 23 residues pruned to eliminate duplicates Z: 28 23.721 2.165 0.921 0.412 0.815 0.519 CB 1.477 28 residues pruned to eliminate duplicates Z: 17 14.114 1.974 1.183 0.251 0.938 0.312 CB 1.163 17 residues pruned to eliminate duplicates Z: 95 36.254 2.147 0.678 0.356 0.819 0.436 CB 1.480 95 residues pruned to eliminate duplicates Z: 90 35.537 2.094 0.709 0.381 0.843 0.494 CB 1.418 90 residues pruned to eliminate duplicates Z: 69 37.393 2.129 0.839 0.402 0.868 0.529 CB 1.480 69 residues pruned to eliminate duplicates Z: 57 25.795 2.083 0.744 0.299 0.839 0.429 CB 1.416 57 residues pruned to eliminate duplicates Z: 92 41.805 2.181 0.669 0.383 0.901 0.473 CB 1.512 92 residues pruned to eliminate duplicates Z: 86 35.811 2.074 0.722 0.356 0.871 0.529 CB 1.459 86 residues pruned to eliminate duplicates Z: 64 37.662 2.185 0.828 0.414 0.857 0.571 CB 1.516 64 residues pruned to eliminate duplicates Z: 14 16.738 2.030 0.759 0.535 0.923 0.692 CB 1.361 14 residues pruned to eliminate duplicates Z: 70 35.949 2.147 0.759 0.369 0.855 0.464 CB 1.543 70 residues pruned to eliminate duplicates Z: 95 34.804 2.150 0.623 0.351 0.830 0.436 CB 1.457 95 residues pruned to eliminate duplicates Z: 65 40.484 2.182 0.817 0.406 0.922 0.469 CB 1.528 65 residues pruned to eliminate duplicates Z: 40 28.150 2.099 0.823 0.444 0.949 0.513 CB 1.316 40 residues pruned to eliminate duplicates Z: 70 35.478 2.134 0.703 0.393 0.870 0.507 CB 1.513 70 residues pruned to eliminate duplicates Z: 23 17.278 2.067 0.469 0.403 0.909 0.545 CB 1.477 23 residues pruned to eliminate duplicates Z: 46 31.630 2.114 0.927 0.450 0.889 0.644 CB 1.370 46 residues pruned to eliminate duplicates Z: 54 32.055 2.112 0.860 0.438 0.830 0.528 CB 1.440 54 residues pruned to eliminate duplicates Z: 71 37.794 2.139 0.839 0.389 0.857 0.471 CB 1.507 71 residues pruned to eliminate duplicates Z: 30 21.218 2.032 0.781 0.393 0.897 0.552 CB 1.360 30 residues pruned to eliminate duplicates Z: 57 30.458 2.051 0.798 0.402 0.857 0.554 CB 1.428 57 residues pruned to eliminate duplicates Z: 43 22.636 2.054 0.691 0.319 0.881 0.476 CB 1.393 43 residues pruned to eliminate duplicates Z: 61 36.281 2.141 0.781 0.431 0.883 0.533 CB 1.494 61 residues pruned to eliminate duplicates Z: 46 31.438 2.127 0.903 0.434 0.911 0.556 CB 1.360 46 residues pruned to eliminate duplicates Z: 52 33.026 2.159 0.838 0.433 0.863 0.510 CB 1.448 52 residues pruned to eliminate duplicates 271 residues left after pruning, divided into chains as follows: A: 18 B: 16 C: 51 D: 186 CC for partial structure against native data = 40.28 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.447, Connect. = 0.774 for dens.mod. cycle 1 = 0.300, Contrast = 0.516, Connect. = 0.794 for dens.mod. cycle 2 = 0.300, Contrast = 0.614, Connect. = 0.816 for dens.mod. cycle 3 = 0.300, Contrast = 0.619, Connect. = 0.816 for dens.mod. cycle 4 = 0.300, Contrast = 0.628, Connect. = 0.817 for dens.mod. cycle 5 = 0.300, Contrast = 0.630, Connect. = 0.818 for dens.mod. cycle 6 = 0.300, Contrast = 0.634, Connect. = 0.819 for dens.mod. cycle 7 = 0.300, Contrast = 0.634, Connect. = 0.820 for dens.mod. cycle 8 = 0.300, Contrast = 0.635, Connect. = 0.820 for dens.mod. cycle 9 = 0.300, Contrast = 0.634, Connect. = 0.821 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1347 peaks > 0.5 sigma used to seed fragment search Space for about 344 unique residues taking solvent into account 337 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 6.999 2.059 0.722 0.553 0.600 0.600 CA 1.397 B: 7 8.536 1.679 0.411 0.836 0.833 0.667 CA 1.322 C: 10 13.644 1.958 0.623 0.541 0.889 0.667 CB 1.546 D: 35 22.543 2.056 0.879 0.388 0.853 0.471 CB 1.321 6 residues pruned to eliminate duplicates E: 15 11.426 1.980 0.497 0.423 0.857 0.500 CB 1.303 F: 6 7.697 1.695 0.412 0.832 0.800 0.800 CA 1.349 6 residues pruned to eliminate duplicates G: 29 15.492 1.977 0.783 0.422 0.750 0.464 CB 1.200 19 residues pruned to eliminate duplicates H: 45 28.781 2.055 0.786 0.420 0.886 0.477 CB 1.449 32 residues pruned to eliminate duplicates I: 48 29.363 2.087 0.819 0.375 0.894 0.532 CB 1.443 48 residues pruned to eliminate duplicates J: 23 16.513 1.908 0.570 0.482 0.955 0.682 CB 1.254 15 residues pruned to eliminate duplicates K: 33 19.936 2.042 0.748 0.336 0.844 0.469 CB 1.400 23 residues pruned to eliminate duplicates L: 24 18.775 1.906 0.666 0.499 1.000 0.304 CB 1.234 M: 23 20.258 1.942 0.682 0.479 0.909 0.455 CA 1.486 24 residues pruned to eliminate duplicates N: 15 14.723 2.149 0.486 0.512 0.929 0.786 CB 1.310 15 residues pruned to eliminate duplicates O: 93 35.273 2.151 0.625 0.346 0.826 0.435 CB 1.505 55 residues pruned to eliminate duplicates P: 27 20.491 2.085 0.384 0.488 0.923 0.462 CB 1.527 Q: 12 7.707 1.938 0.418 0.474 0.636 0.364 CB 1.364 12 residues pruned to eliminate duplicates R: 49 26.237 2.076 0.780 0.428 0.812 0.625 CB 1.360 49 residues pruned to eliminate duplicates S: 66 33.913 2.131 0.738 0.376 0.831 0.431 CB 1.560 66 residues pruned to eliminate duplicates T: 39 23.641 2.009 0.915 0.406 0.816 0.605 CB 1.348 39 residues pruned to eliminate duplicates U: 10 14.713 2.088 0.718 0.426 0.889 0.667 CB 1.661 10 residues pruned to eliminate duplicates V: 7 4.908 1.887 -0.163 0.570 1.000 0.500 CB 1.186 W: 37 26.554 2.099 0.794 0.436 0.889 0.667 CB 1.413 37 residues pruned to eliminate duplicates X: 18 10.795 1.987 0.508 0.365 0.941 0.529 CB 1.074 18 residues pruned to eliminate duplicates Y: 9 17.129 2.096 0.795 0.577 0.875 0.750 CB 1.709 9 residues pruned to eliminate duplicates Z: 84 34.797 2.123 0.675 0.393 0.867 0.506 CB 1.386 84 residues pruned to eliminate duplicates Z: 89 35.486 2.167 0.645 0.358 0.841 0.409 CB 1.471 89 residues pruned to eliminate duplicates Z: 55 26.338 2.119 0.713 0.340 0.815 0.389 CB 1.444 55 residues pruned to eliminate duplicates Z: 40 18.570 1.951 0.430 0.418 0.872 0.487 CB 1.332 35 residues pruned to eliminate duplicates Z: 6 14.518 1.878 1.017 0.767 1.000 1.000 CB 1.353 6 residues pruned to eliminate duplicates Z: 22 9.269 1.710 0.531 0.315 0.762 0.429 CB 1.244 Z: 6 6.469 1.792 -0.014 0.764 1.000 0.600 CA 1.295 6 residues pruned to eliminate duplicates Z: 15 20.426 2.186 0.855 0.410 0.929 0.571 CB 1.593 15 residues pruned to eliminate duplicates Z: 6 8.330 1.811 0.161 0.832 1.000 0.800 CA 1.331 Z: 39 26.931 2.123 0.811 0.424 0.816 0.500 CB 1.508 39 residues pruned to eliminate duplicates Z: 16 13.484 2.046 0.620 0.484 0.800 0.533 CB 1.335 16 residues pruned to eliminate duplicates Z: 16 14.816 2.115 0.417 0.482 1.000 0.800 CB 1.300 16 residues pruned to eliminate duplicates Z: 34 20.442 1.969 0.455 0.510 0.939 0.515 CB 1.309 27 residues pruned to eliminate duplicates Z: 35 21.203 2.043 0.432 0.472 0.941 0.412 CB 1.359 34 residues pruned to eliminate duplicates Z: 86 29.785 2.045 0.667 0.337 0.812 0.435 CB 1.395 86 residues pruned to eliminate duplicates Z: 35 23.417 2.068 0.540 0.475 0.941 0.471 CB 1.375 35 residues pruned to eliminate duplicates Z: 16 9.256 1.685 1.059 0.377 0.867 0.600 CB 0.906 16 residues pruned to eliminate duplicates Z: 45 23.885 2.119 0.631 0.380 0.818 0.477 CB 1.447 45 residues pruned to eliminate duplicates Z: 86 36.113 2.121 0.782 0.383 0.800 0.459 CB 1.468 86 residues pruned to eliminate duplicates Z: 19 9.931 1.823 0.710 0.284 0.778 0.556 CB 1.232 17 residues pruned to eliminate duplicates Z: 16 13.391 2.036 0.445 0.455 0.867 0.400 CB 1.419 16 residues pruned to eliminate duplicates Z: 40 17.802 1.977 0.447 0.397 0.795 0.410 CB 1.397 40 residues pruned to eliminate duplicates Z: 34 21.396 2.068 0.474 0.476 0.939 0.576 CB 1.332 34 residues pruned to eliminate duplicates Z: 7 4.973 1.379 0.762 0.539 0.667 0.667 C 1.207 Z: 9 13.372 1.868 0.619 0.559 1.000 0.875 N 1.476 10 residues pruned to eliminate duplicates Z: 53 25.826 2.036 0.684 0.421 0.808 0.519 CB 1.404 44 residues pruned to eliminate duplicates Z: 19 15.125 2.011 0.358 0.523 0.833 0.444 CB 1.530 19 residues pruned to eliminate duplicates Z: 7 17.223 1.791 0.915 0.843 1.000 0.833 CA 1.527 Z: 30 21.705 2.017 0.764 0.394 0.862 0.483 CB 1.470 29 residues pruned to eliminate duplicates Z: 24 16.529 2.071 0.544 0.407 0.783 0.435 CB 1.518 24 residues pruned to eliminate duplicates Z: 95 35.087 2.141 0.603 0.346 0.819 0.436 CB 1.522 95 residues pruned to eliminate duplicates Z: 26 18.987 2.047 0.735 0.398 0.920 0.720 CB 1.295 27 residues pruned to eliminate duplicates Z: 10 7.831 1.719 0.504 0.345 0.889 0.444 CB 1.344 10 residues pruned to eliminate duplicates Z: 16 9.344 1.845 0.596 0.343 0.867 0.467 CB 1.122 16 residues pruned to eliminate duplicates Z: 13 6.012 1.790 0.404 0.344 0.667 0.500 CB 1.227 13 residues pruned to eliminate duplicates Z: 35 20.861 2.083 0.448 0.433 0.882 0.471 CB 1.441 35 residues pruned to eliminate duplicates Z: 16 14.094 2.036 0.671 0.506 0.867 0.667 CB 1.227 16 residues pruned to eliminate duplicates Z: 17 16.529 1.901 0.903 0.519 0.750 0.625 CB 1.495 17 residues pruned to eliminate duplicates Z: 34 22.775 2.089 0.418 0.508 0.939 0.485 CB 1.413 34 residues pruned to eliminate duplicates Z: 17 20.724 2.069 0.764 0.398 0.938 0.562 CB 1.687 17 residues pruned to eliminate duplicates Z: 33 19.053 2.052 0.663 0.362 0.750 0.438 CB 1.528 33 residues pruned to eliminate duplicates Z: 11 9.000 1.756 0.823 0.358 0.900 0.600 CB 1.151 18 residues pruned to eliminate duplicates Z: 77 29.681 2.076 0.571 0.391 0.803 0.395 CB 1.460 77 residues pruned to eliminate duplicates Z: 19 12.329 1.810 0.851 0.352 0.833 0.556 CB 1.221 18 residues pruned to eliminate duplicates Z: 6 7.665 1.620 0.564 0.733 0.800 0.600 O 1.372 6 residues pruned to eliminate duplicates Z: 47 25.542 2.059 0.843 0.332 0.891 0.435 CB 1.338 47 residues pruned to eliminate duplicates Z: 17 16.043 1.990 0.832 0.330 0.875 0.500 CB 1.515 17 residues pruned to eliminate duplicates Z: 7 3.445 1.464 0.075 0.422 0.833 0.500 N 1.162 Z: 14 7.697 2.083 0.040 0.310 0.923 0.615 CB 1.318 14 residues pruned to eliminate duplicates Z: 46 29.502 2.110 0.924 0.437 0.822 0.556 CB 1.407 46 residues pruned to eliminate duplicates Z: 35 19.423 2.069 0.473 0.458 0.824 0.500 CB 1.386 34 residues pruned to eliminate duplicates Z: 6 4.967 1.700 0.362 0.380 0.800 0.600 N 1.363 6 residues pruned to eliminate duplicates Z: 37 17.777 2.001 0.450 0.457 0.861 0.472 CB 1.240 37 residues pruned to eliminate duplicates Z: 13 8.152 1.930 0.596 0.430 0.667 0.500 CB 1.233 13 residues pruned to eliminate duplicates Z: 34 18.743 2.077 0.739 0.383 0.788 0.485 CB 1.299 34 residues pruned to eliminate duplicates Z: 85 35.878 2.115 0.650 0.390 0.833 0.452 CB 1.513 85 residues pruned to eliminate duplicates Z: 36 10.523 1.761 0.377 0.288 0.829 0.571 CB 1.124 31 residues pruned to eliminate duplicates Z: 10 7.432 1.941 0.151 0.347 0.889 0.556 CB 1.473 10 residues pruned to eliminate duplicates Z: 18 11.089 1.818 0.449 0.362 0.941 0.588 CB 1.259 18 residues pruned to eliminate duplicates Z: 7 6.074 1.860 0.529 0.366 0.667 0.333 CA 1.511 7 residues pruned to eliminate duplicates Z: 20 8.517 1.519 0.451 0.531 0.789 0.526 CB 1.090 20 residues pruned to eliminate duplicates Z: 7 4.882 2.022 -0.021 0.547 0.667 0.333 CB 1.443 7 residues pruned to eliminate duplicates Z: 10 5.980 1.625 0.353 0.453 1.000 0.778 CB 0.952 10 residues pruned to eliminate duplicates Z: 46 25.321 2.033 0.592 0.424 0.867 0.400 CB 1.456 46 residues pruned to eliminate duplicates Z: 6 6.699 1.515 0.757 0.695 1.000 0.400 CB 0.942 6 residues pruned to eliminate duplicates Z: 10 5.423 1.629 0.244 0.435 0.778 0.444 CB 1.226 Z: 35 20.169 2.037 0.514 0.414 0.853 0.529 CB 1.438 35 residues pruned to eliminate duplicates Z: 6 9.536 1.630 0.709 0.791 1.000 0.800 CA 1.186 Z: 18 9.872 1.990 0.513 0.389 0.824 0.471 CB 1.086 18 residues pruned to eliminate duplicates Z: 8 13.324 1.981 0.573 0.497 1.000 0.429 CB 1.622 8 residues pruned to eliminate duplicates Z: 54 33.261 2.102 0.839 0.448 0.887 0.528 CB 1.406 54 residues pruned to eliminate duplicates Z: 34 21.468 2.100 0.422 0.452 0.909 0.515 CB 1.446 35 residues pruned to eliminate duplicates Z: 6 5.280 1.669 0.542 0.520 0.800 0.600 CA 1.124 6 residues pruned to eliminate duplicates Z: 35 19.933 1.989 0.571 0.422 0.824 0.382 CB 1.441 35 residues pruned to eliminate duplicates Z: 16 13.477 2.104 0.657 0.314 0.933 0.400 CB 1.314 16 residues pruned to eliminate duplicates Z: 14 5.414 1.761 0.335 0.347 0.692 0.462 CB 1.089 14 residues pruned to eliminate duplicates Z: 6 3.585 1.532 0.475 0.482 0.600 0.600 CA 1.204 6 residues pruned to eliminate duplicates Z: 16 12.473 2.068 0.309 0.483 0.867 0.800 CB 1.397 16 residues pruned to eliminate duplicates Z: 10 8.904 1.637 0.737 0.501 0.778 0.444 N 1.342 7 residues pruned to eliminate duplicates Z: 25 16.126 2.051 0.644 0.354 0.875 0.625 CB 1.307 25 residues pruned to eliminate duplicates Z: 7 3.225 1.216 0.569 0.688 0.667 0.500 CB 0.871 Z: 12 6.474 1.873 0.496 0.446 0.909 0.545 CB 0.810 12 residues pruned to eliminate duplicates Z: 94 42.637 2.136 0.773 0.391 0.871 0.462 CB 1.505 94 residues pruned to eliminate duplicates Z: 35 22.618 2.063 0.487 0.491 0.912 0.412 CB 1.399 34 residues pruned to eliminate duplicates Z: 14 13.196 1.993 0.456 0.484 1.000 0.692 CB 1.282 14 residues pruned to eliminate duplicates Z: 16 12.368 2.020 0.359 0.472 0.867 0.467 CB 1.380 16 residues pruned to eliminate duplicates Z: 31 21.474 2.163 0.600 0.423 0.833 0.500 CB 1.472 31 residues pruned to eliminate duplicates Z: 21 13.253 1.982 0.465 0.483 0.900 0.550 CB 1.153 21 residues pruned to eliminate duplicates Z: 11 11.572 1.938 0.521 0.469 0.900 0.700 CB 1.423 11 residues pruned to eliminate duplicates Z: 35 19.325 2.009 0.502 0.393 0.824 0.382 CB 1.493 35 residues pruned to eliminate duplicates Z: 19 10.537 1.867 0.585 0.358 0.778 0.556 CB 1.257 19 residues pruned to eliminate duplicates Z: 13 5.297 1.632 0.607 0.240 0.667 0.500 CB 1.182 13 residues pruned to eliminate duplicates Z: 26 17.536 2.132 0.649 0.358 0.800 0.480 CB 1.454 26 residues pruned to eliminate duplicates Z: 34 21.533 2.023 0.780 0.361 0.909 0.636 CB 1.330 34 residues pruned to eliminate duplicates Z: 23 11.287 1.698 0.588 0.389 0.955 0.591 CB 1.052 23 residues pruned to eliminate duplicates Z: 26 17.399 2.052 0.616 0.382 0.920 0.480 CB 1.294 26 residues pruned to eliminate duplicates Z: 6 14.570 1.755 0.943 0.821 1.000 0.800 N 1.446 6 residues pruned to eliminate duplicates Z: 10 3.222 1.451 0.367 0.272 0.889 0.444 N 0.790 Z: 45 34.723 2.145 0.891 0.450 0.955 0.591 CB 1.424 45 residues pruned to eliminate duplicates Z: 12 11.265 2.151 0.484 0.260 0.909 0.455 CB 1.541 12 residues pruned to eliminate duplicates Z: 27 18.874 2.047 0.642 0.383 0.885 0.615 CB 1.409 27 residues pruned to eliminate duplicates Z: 6 4.267 1.642 0.018 0.598 1.000 0.400 CB 1.040 Z: 23 20.364 2.179 0.840 0.438 0.818 0.545 CB 1.411 23 residues pruned to eliminate duplicates Z: 20 11.927 1.862 0.555 0.333 0.842 0.474 CB 1.346 18 residues pruned to eliminate duplicates Z: 41 19.544 1.925 0.535 0.536 0.900 0.750 CB 1.122 22 residues pruned to eliminate duplicates Z: 17 12.622 2.046 0.527 0.292 0.875 0.438 CB 1.458 17 residues pruned to eliminate duplicates 6 1.883 1.285 1.083 0.506 0.600 0.400 N 0.521 ? Z: 29 19.335 2.006 0.634 0.434 0.929 0.679 CB 1.285 29 residues pruned to eliminate duplicates Z: 14 16.948 2.203 0.771 0.383 0.846 0.538 CB 1.614 14 residues pruned to eliminate duplicates Z: 38 23.005 2.083 0.839 0.325 0.838 0.459 CB 1.428 38 residues pruned to eliminate duplicates Z: 49 24.286 2.089 0.730 0.366 0.833 0.500 CB 1.343 49 residues pruned to eliminate duplicates Z: 21 16.417 1.997 0.646 0.448 1.000 0.650 CB 1.179 21 residues pruned to eliminate duplicates Z: 18 20.157 2.087 0.407 0.569 1.000 0.471 CB 1.558 18 residues pruned to eliminate duplicates Z: 8 6.011 1.856 0.156 0.628 0.857 0.571 CB 1.094 8 residues pruned to eliminate duplicates Z: 13 10.017 1.844 0.428 0.366 0.917 0.583 CB 1.383 13 residues pruned to eliminate duplicates Z: 16 8.967 1.600 0.439 0.504 0.800 0.467 N 1.252 17 residues pruned to eliminate duplicates Z: 6 3.318 1.543 -0.050 0.429 0.800 0.400 CA 1.362 Z: 17 11.896 1.588 0.724 0.475 0.875 0.562 CB 1.274 16 residues pruned to eliminate duplicates Z: 34 23.005 2.107 0.472 0.478 0.939 0.485 CB 1.404 34 residues pruned to eliminate duplicates Z: 8 3.535 1.505 0.332 0.424 0.714 0.714 CB 1.009 6 residues pruned to eliminate duplicates Z: 19 14.887 2.015 0.492 0.485 0.833 0.444 CB 1.421 19 residues pruned to eliminate duplicates Z: 6 3.310 1.715 0.083 0.554 0.600 0.600 CB 1.260 Z: 8 6.465 1.630 0.566 0.704 0.857 0.571 CB 0.928 8 residues pruned to eliminate duplicates Z: 6 3.448 1.249 0.687 0.625 0.800 0.600 O 0.813 Z: 29 20.863 2.137 0.678 0.375 0.786 0.536 CA 1.600 29 residues pruned to eliminate duplicates Z: 12 5.389 1.778 0.383 0.319 0.727 0.455 CB 1.110 12 residues pruned to eliminate duplicates Z: 6 4.260 1.827 -0.048 0.484 0.800 0.200 CB 1.392 6 residues pruned to eliminate duplicates Z: 6 3.996 1.580 0.129 0.569 0.800 0.800 CA 1.172 Z: 8 9.087 1.873 0.522 0.515 0.857 0.714 CA 1.385 8 residues pruned to eliminate duplicates Z: 9 7.883 1.986 0.106 0.424 1.000 0.625 CB 1.373 9 residues pruned to eliminate duplicates Z: 10 4.955 1.810 0.348 0.180 0.667 0.222 CB 1.492 10 residues pruned to eliminate duplicates Z: 7 17.921 1.813 1.021 0.773 1.000 0.833 CB 1.568 7 residues pruned to eliminate duplicates Z: 30 17.616 2.017 0.731 0.288 0.759 0.483 CB 1.567 30 residues pruned to eliminate duplicates Z: 14 7.968 1.687 0.716 0.313 0.769 0.615 CB 1.220 14 residues pruned to eliminate duplicates Z: 11 9.010 1.785 0.929 0.400 0.800 0.400 CB 1.149 11 residues pruned to eliminate duplicates Z: 8 4.998 1.746 0.333 0.537 0.714 0.571 CB 1.097 8 residues pruned to eliminate duplicates Z: 9 7.410 1.677 0.695 0.481 0.750 0.500 CB 1.254 9 residues pruned to eliminate duplicates Z: 6 3.149 1.578 0.152 0.509 0.800 0.600 CB 0.959 Z: 85 37.623 2.093 0.732 0.405 0.857 0.583 CB 1.459 85 residues pruned to eliminate duplicates Z: 7 2.983 1.520 0.030 0.467 0.833 0.667 CB 0.966 7 residues pruned to eliminate duplicates Z: 16 20.208 2.139 0.714 0.433 0.867 0.600 CB 1.761 16 residues pruned to eliminate duplicates Z: 33 19.459 2.080 0.402 0.445 0.938 0.531 CB 1.332 33 residues pruned to eliminate duplicates Z: 37 21.779 1.998 0.397 0.506 0.944 0.472 CB 1.369 37 residues pruned to eliminate duplicates Z: 8 4.030 1.525 0.156 0.447 0.857 0.571 N 1.065 Z: 6 2.753 1.554 0.363 0.295 0.800 0.800 O 0.913 Z: 18 6.176 1.775 0.205 0.320 0.882 0.647 CB 0.968 18 residues pruned to eliminate duplicates Z: 14 9.493 2.107 0.542 0.203 0.846 0.462 CB 1.362 14 residues pruned to eliminate duplicates Z: 6 3.392 1.271 0.776 0.404 1.000 0.600 CB 0.743 Z: 38 27.250 2.102 0.806 0.498 0.865 0.568 CB 1.367 38 residues pruned to eliminate duplicates 6 1.962 1.893 -0.450 0.338 0.800 0.200 CB 1.258 ? Z: 20 12.126 2.022 0.305 0.486 0.947 0.632 CB 1.130 20 residues pruned to eliminate duplicates Z: 7 2.588 1.520 0.008 0.268 0.667 0.500 O 1.348 Z: 8 5.235 1.434 0.550 0.444 0.857 0.714 CB 1.101 8 residues pruned to eliminate duplicates Z: 9 14.924 1.959 0.688 0.593 1.000 0.875 CB 1.460 9 residues pruned to eliminate duplicates Z: 6 12.819 1.805 0.767 0.737 1.000 0.800 CB 1.453 6 residues pruned to eliminate duplicates Z: 72 30.850 2.098 0.718 0.348 0.831 0.493 CB 1.442 72 residues pruned to eliminate duplicates Z: 9 5.457 1.501 0.493 0.412 0.875 0.625 N 1.080 9 residues pruned to eliminate duplicates Z: 21 15.578 1.992 0.600 0.477 0.950 0.650 CB 1.178 21 residues pruned to eliminate duplicates Z: 6 2.927 1.120 0.649 0.707 0.800 0.600 O 0.734 Z: 82 33.731 2.125 0.612 0.358 0.877 0.420 CB 1.455 82 residues pruned to eliminate duplicates Z: 18 6.971 1.812 0.597 0.242 0.588 0.235 CA 1.338 18 residues pruned to eliminate duplicates Z: 11 4.464 1.600 0.429 0.371 0.800 0.600 CB 0.885 Z: 40 26.181 2.181 0.657 0.353 0.872 0.513 CB 1.561 40 residues pruned to eliminate duplicates Z: 20 15.008 2.016 0.389 0.535 1.000 0.632 CB 1.188 20 residues pruned to eliminate duplicates Z: 8 2.887 1.483 0.055 0.406 0.714 0.429 CB 1.078 Z: 55 26.925 2.157 0.528 0.292 0.852 0.370 CB 1.648 55 residues pruned to eliminate duplicates Z: 27 20.841 2.029 0.848 0.374 0.923 0.654 CB 1.352 27 residues pruned to eliminate duplicates Z: 21 11.750 1.761 0.807 0.440 0.950 0.800 CB 0.925 21 residues pruned to eliminate duplicates Z: 6 3.075 1.596 0.403 0.300 0.800 0.600 C 0.960 Z: 17 14.588 2.073 0.280 0.566 1.000 0.812 CB 1.289 17 residues pruned to eliminate duplicates Z: 6 2.222 1.355 0.608 0.325 0.800 0.600 CB 0.691 Using tripeptides from previous cycle as seeds Z: 6 2.467 1.516 0.436 0.244 0.600 0.400 N 1.135 Z: 10 6.670 1.426 0.835 0.459 0.778 0.333 CA 1.138 Z: 7 7.092 1.951 0.294 0.559 0.833 0.667 CB 1.300 13 residues pruned to eliminate duplicates Z: 34 21.132 2.085 0.379 0.445 0.970 0.394 CB 1.397 34 residues pruned to eliminate duplicates Z: 21 11.170 1.883 0.406 0.372 0.800 0.600 CB 1.352 21 residues pruned to eliminate duplicates Z: 27 18.790 2.106 0.302 0.462 0.923 0.462 CB 1.513 27 residues pruned to eliminate duplicates Z: 34 24.009 2.102 0.504 0.488 0.939 0.515 CB 1.424 34 residues pruned to eliminate duplicates Z: 27 21.626 2.091 0.486 0.497 0.923 0.423 CB 1.483 27 residues pruned to eliminate duplicates Z: 42 23.505 1.991 0.596 0.480 0.878 0.415 CB 1.342 43 residues pruned to eliminate duplicates Z: 6 3.568 1.843 0.393 0.346 0.800 0.400 CA 0.919 6 residues pruned to eliminate duplicates Z: 35 22.837 2.074 0.477 0.485 0.912 0.500 CB 1.423 35 residues pruned to eliminate duplicates Z: 34 22.192 2.100 0.428 0.475 0.970 0.394 CB 1.363 34 residues pruned to eliminate duplicates Z: 35 22.778 2.085 0.462 0.490 0.912 0.412 CB 1.421 35 residues pruned to eliminate duplicates Z: 34 16.527 2.078 0.366 0.419 0.818 0.424 CB 1.348 34 residues pruned to eliminate duplicates Z: 35 21.848 2.079 0.395 0.483 0.941 0.471 CB 1.397 35 residues pruned to eliminate duplicates Z: 27 21.905 2.092 0.460 0.509 0.962 0.423 CB 1.449 27 residues pruned to eliminate duplicates Z: 35 21.036 2.090 0.469 0.481 0.853 0.412 CB 1.404 35 residues pruned to eliminate duplicates Z: 34 22.967 2.094 0.557 0.470 0.939 0.485 CB 1.346 34 residues pruned to eliminate duplicates Z: 36 21.131 2.033 0.499 0.451 0.914 0.400 CB 1.349 36 residues pruned to eliminate duplicates Z: 28 21.957 2.094 0.461 0.450 0.963 0.481 CB 1.510 28 residues pruned to eliminate duplicates Z: 34 22.841 2.075 0.546 0.479 0.909 0.485 CB 1.393 34 residues pruned to eliminate duplicates Z: 35 22.540 2.081 0.457 0.481 0.941 0.471 CB 1.382 36 residues pruned to eliminate duplicates Z: 6 2.931 1.380 0.608 0.350 0.800 0.600 CA 0.869 6 residues pruned to eliminate duplicates Z: 15 9.921 1.718 0.645 0.483 0.714 0.571 N 1.336 15 residues pruned to eliminate duplicates Z: 8 8.434 1.592 0.525 0.575 1.000 0.571 N 1.222 8 residues pruned to eliminate duplicates Z: 55 22.704 1.986 0.554 0.342 0.889 0.537 CB 1.337 53 residues pruned to eliminate duplicates Z: 6 18.600 2.319 0.960 0.616 1.000 0.800 CA 1.640 9 residues pruned to eliminate duplicates Z: 7 10.639 1.731 0.912 0.510 1.000 1.000 CA 1.299 7 residues pruned to eliminate duplicates Z: 27 18.149 2.069 0.635 0.362 0.885 0.615 CB 1.380 26 residues pruned to eliminate duplicates Z: 7 8.170 1.963 0.701 0.386 0.833 0.500 N 1.353 7 residues pruned to eliminate duplicates Z: 17 19.851 2.116 0.940 0.339 0.938 0.438 CB 1.537 17 residues pruned to eliminate duplicates Z: 7 6.180 1.670 0.715 0.301 1.000 0.500 CA 1.100 7 residues pruned to eliminate duplicates Z: 29 20.026 2.079 0.712 0.355 0.929 0.536 CB 1.339 29 residues pruned to eliminate duplicates Z: 17 15.643 2.103 0.661 0.315 0.875 0.562 CB 1.570 17 residues pruned to eliminate duplicates Z: 25 22.978 2.162 0.700 0.364 0.958 0.625 CB 1.540 25 residues pruned to eliminate duplicates Z: 6 5.664 1.710 0.560 0.397 0.800 0.800 CA 1.323 6 residues pruned to eliminate duplicates Z: 18 16.045 2.086 0.538 0.318 0.882 0.529 CB 1.681 18 residues pruned to eliminate duplicates Z: 52 20.092 2.001 0.416 0.355 0.863 0.588 CB 1.346 59 residues pruned to eliminate duplicates Z: 28 19.021 2.076 0.597 0.360 0.926 0.667 CB 1.387 28 residues pruned to eliminate duplicates Z: 26 19.138 2.129 0.568 0.343 0.920 0.640 CB 1.478 26 residues pruned to eliminate duplicates Z: 35 20.240 2.038 0.619 0.393 0.882 0.676 CB 1.335 35 residues pruned to eliminate duplicates Z: 11 13.492 2.003 0.761 0.537 0.900 0.600 CB 1.296 11 residues pruned to eliminate duplicates Z: 36 20.910 2.078 0.644 0.367 0.886 0.657 CB 1.348 36 residues pruned to eliminate duplicates Z: 38 22.819 2.067 0.587 0.387 0.919 0.676 CB 1.403 38 residues pruned to eliminate duplicates Z: 9 15.442 2.133 0.835 0.592 1.000 0.750 CB 1.277 9 residues pruned to eliminate duplicates Z: 28 21.074 2.107 0.760 0.337 0.852 0.593 CB 1.535 28 residues pruned to eliminate duplicates Z: 27 22.907 2.090 0.743 0.403 0.923 0.654 CB 1.479 27 residues pruned to eliminate duplicates Z: 33 18.235 1.997 0.625 0.329 0.875 0.531 CB 1.369 33 residues pruned to eliminate duplicates Z: 19 14.175 2.032 0.513 0.455 0.889 0.778 CB 1.280 19 residues pruned to eliminate duplicates Z: 37 22.461 2.053 0.666 0.400 0.889 0.667 CB 1.368 37 residues pruned to eliminate duplicates Z: 23 18.526 2.013 0.664 0.493 0.909 0.545 CB 1.306 23 residues pruned to eliminate duplicates Z: 54 20.804 2.019 0.491 0.307 0.811 0.491 CB 1.449 54 residues pruned to eliminate duplicates Z: 21 13.403 1.952 0.526 0.416 0.800 0.550 CB 1.373 21 residues pruned to eliminate duplicates Z: 12 12.249 2.001 0.646 0.476 0.818 0.636 CB 1.405 12 residues pruned to eliminate duplicates Z: 13 7.307 1.719 0.501 0.370 0.750 0.500 CB 1.253 13 residues pruned to eliminate duplicates Z: 14 12.045 1.874 0.780 0.440 0.846 0.462 CB 1.259 14 residues pruned to eliminate duplicates Z: 12 16.457 1.981 0.891 0.477 0.909 0.727 CB 1.491 12 residues pruned to eliminate duplicates Z: 8 18.112 2.158 0.978 0.630 1.000 0.714 CB 1.419 8 residues pruned to eliminate duplicates Z: 24 20.852 2.021 0.729 0.463 0.870 0.609 CB 1.486 24 residues pruned to eliminate duplicates Z: 25 20.694 1.994 0.595 0.471 0.917 0.583 CB 1.492 25 residues pruned to eliminate duplicates Z: 59 24.544 1.942 0.630 0.321 0.862 0.500 CB 1.439 62 residues pruned to eliminate duplicates Z: 7 4.099 1.627 0.501 0.116 1.000 0.333 O 1.112 7 residues pruned to eliminate duplicates Z: 28 19.662 1.946 0.607 0.448 0.852 0.593 CB 1.499 28 residues pruned to eliminate duplicates Z: 36 23.974 2.001 0.664 0.496 0.886 0.714 CB 1.380 36 residues pruned to eliminate duplicates Z: 17 11.903 1.950 0.396 0.382 0.875 0.500 CB 1.416 17 residues pruned to eliminate duplicates Z: 25 15.966 1.957 0.464 0.357 0.875 0.583 CB 1.516 25 residues pruned to eliminate duplicates Z: 29 17.923 1.927 0.572 0.389 0.857 0.571 CB 1.468 29 residues pruned to eliminate duplicates Z: 26 18.556 1.922 0.509 0.456 0.960 0.600 CB 1.395 26 residues pruned to eliminate duplicates Z: 19 11.295 1.837 0.533 0.379 0.889 0.444 CB 1.210 19 residues pruned to eliminate duplicates Z: 41 26.662 2.010 0.877 0.393 0.875 0.575 CB 1.430 41 residues pruned to eliminate duplicates Z: 58 29.251 2.140 0.770 0.338 0.825 0.491 CB 1.480 58 residues pruned to eliminate duplicates Z: 39 24.190 2.084 0.874 0.370 0.842 0.447 CB 1.371 39 residues pruned to eliminate duplicates Z: 47 25.104 2.080 0.686 0.349 0.870 0.457 CB 1.430 47 residues pruned to eliminate duplicates Z: 70 34.854 2.109 0.751 0.363 0.884 0.493 CB 1.488 70 residues pruned to eliminate duplicates Z: 46 23.641 2.095 0.640 0.308 0.889 0.489 CB 1.428 46 residues pruned to eliminate duplicates Z: 118 41.218 2.109 0.683 0.363 0.846 0.470 CB 1.471 118 residues pruned to eliminate duplicates Z: 50 23.054 2.054 0.749 0.348 0.816 0.388 CB 1.324 50 residues pruned to eliminate duplicates Z: 66 30.836 2.139 0.673 0.361 0.815 0.462 CB 1.522 66 residues pruned to eliminate duplicates Z: 22 17.689 2.146 0.861 0.377 0.810 0.476 CB 1.361 22 residues pruned to eliminate duplicates Z: 96 36.295 2.127 0.637 0.336 0.863 0.400 CB 1.482 96 residues pruned to eliminate duplicates Z: 57 29.277 2.048 0.688 0.400 0.893 0.429 CB 1.408 57 residues pruned to eliminate duplicates Z: 43 28.271 2.106 0.713 0.406 0.905 0.524 CB 1.475 43 residues pruned to eliminate duplicates Z: 71 35.044 2.083 0.846 0.393 0.843 0.571 CB 1.448 71 residues pruned to eliminate duplicates Z: 100 35.790 2.106 0.692 0.337 0.818 0.394 CB 1.475 100 residues pruned to eliminate duplicates Z: 50 28.170 2.088 0.779 0.379 0.878 0.551 CB 1.404 50 residues pruned to eliminate duplicates Z: 45 23.974 2.051 0.827 0.361 0.841 0.432 CB 1.332 45 residues pruned to eliminate duplicates Z: 33 24.218 2.085 0.674 0.415 0.906 0.469 CB 1.479 33 residues pruned to eliminate duplicates Z: 58 27.561 2.054 0.704 0.418 0.789 0.561 CB 1.440 58 residues pruned to eliminate duplicates Z: 12 11.441 2.113 0.865 0.310 0.909 0.364 CB 1.188 12 residues pruned to eliminate duplicates Z: 32 26.405 2.112 0.811 0.486 0.871 0.645 CB 1.443 32 residues pruned to eliminate duplicates Z: 48 29.872 2.110 0.778 0.394 0.915 0.468 CB 1.419 48 residues pruned to eliminate duplicates Z: 45 27.695 2.143 0.750 0.431 0.818 0.500 CB 1.461 45 residues pruned to eliminate duplicates Z: 33 22.313 2.073 0.712 0.453 0.812 0.594 CB 1.435 33 residues pruned to eliminate duplicates Z: 68 34.985 2.115 0.755 0.373 0.866 0.522 CB 1.523 68 residues pruned to eliminate duplicates Z: 92 36.797 2.145 0.683 0.334 0.857 0.451 CB 1.495 92 residues pruned to eliminate duplicates Z: 34 28.650 2.090 0.925 0.462 0.909 0.485 CB 1.417 34 residues pruned to eliminate duplicates Z: 94 34.677 2.076 0.570 0.349 0.892 0.452 CB 1.456 94 residues pruned to eliminate duplicates Z: 104 39.054 2.089 0.676 0.391 0.845 0.466 CB 1.460 104 residues pruned to eliminate duplicates Z: 107 41.647 2.114 0.721 0.377 0.830 0.434 CB 1.526 107 residues pruned to eliminate duplicates Z: 45 29.150 2.117 0.900 0.410 0.841 0.545 CB 1.428 45 residues pruned to eliminate duplicates Z: 69 36.763 2.120 0.790 0.377 0.897 0.500 CB 1.493 69 residues pruned to eliminate duplicates Z: 97 38.241 2.124 0.721 0.386 0.854 0.490 CB 1.412 97 residues pruned to eliminate duplicates Z: 45 32.216 2.136 0.836 0.440 0.909 0.500 CB 1.449 45 residues pruned to eliminate duplicates Z: 47 31.534 2.141 0.798 0.438 0.935 0.565 CB 1.378 47 residues pruned to eliminate duplicates Z: 67 33.424 2.139 0.721 0.384 0.864 0.576 CB 1.464 67 residues pruned to eliminate duplicates Z: 67 30.832 2.059 0.745 0.371 0.848 0.530 CB 1.429 67 residues pruned to eliminate duplicates Z: 94 37.931 2.138 0.623 0.372 0.871 0.473 CB 1.493 94 residues pruned to eliminate duplicates Z: 76 38.159 2.075 0.867 0.430 0.853 0.547 CB 1.433 76 residues pruned to eliminate duplicates Z: 53 35.235 2.123 0.832 0.424 0.942 0.519 CB 1.443 53 residues pruned to eliminate duplicates Z: 49 32.159 2.096 0.839 0.436 0.875 0.542 CB 1.471 49 residues pruned to eliminate duplicates Z: 78 34.652 2.069 0.690 0.406 0.870 0.532 CB 1.432 78 residues pruned to eliminate duplicates Z: 69 32.905 2.102 0.714 0.372 0.882 0.441 CB 1.439 69 residues pruned to eliminate duplicates Z: 38 21.097 1.992 0.643 0.385 0.838 0.486 CB 1.430 38 residues pruned to eliminate duplicates Z: 89 40.061 2.158 0.779 0.382 0.864 0.455 CB 1.461 89 residues pruned to eliminate duplicates Z: 42 21.171 2.115 0.635 0.315 0.756 0.390 CB 1.551 42 residues pruned to eliminate duplicates Z: 76 31.076 2.129 0.584 0.353 0.827 0.453 CB 1.508 76 residues pruned to eliminate duplicates Z: 38 21.866 2.102 0.702 0.348 0.757 0.459 CB 1.566 38 residues pruned to eliminate duplicates Z: 51 31.994 2.113 0.753 0.426 0.900 0.600 CB 1.465 51 residues pruned to eliminate duplicates Z: 59 22.589 2.077 0.450 0.287 0.828 0.345 CB 1.511 59 residues pruned to eliminate duplicates Z: 57 28.722 2.092 0.782 0.371 0.821 0.482 CB 1.439 57 residues pruned to eliminate duplicates Z: 44 24.708 2.181 0.573 0.319 0.837 0.372 CB 1.601 44 residues pruned to eliminate duplicates Z: 36 22.392 2.135 0.691 0.294 0.829 0.543 CB 1.595 36 residues pruned to eliminate duplicates Z: 96 36.525 2.158 0.662 0.359 0.821 0.432 CB 1.482 96 residues pruned to eliminate duplicates Z: 24 18.504 2.092 0.673 0.323 0.826 0.304 CB 1.622 24 residues pruned to eliminate duplicates Z: 69 34.194 2.125 0.676 0.383 0.897 0.529 CB 1.470 69 residues pruned to eliminate duplicates Z: 65 33.586 2.113 0.749 0.382 0.859 0.453 CB 1.498 65 residues pruned to eliminate duplicates Z: 35 23.399 2.176 0.739 0.306 0.824 0.412 CB 1.599 35 residues pruned to eliminate duplicates Z: 115 44.851 2.123 0.737 0.377 0.860 0.509 CB 1.511 115 residues pruned to eliminate duplicates Z: 98 33.346 2.107 0.661 0.354 0.814 0.433 CB 1.391 98 residues pruned to eliminate duplicates Z: 65 33.068 2.150 0.811 0.399 0.812 0.547 CB 1.454 65 residues pruned to eliminate duplicates Z: 79 27.365 2.113 0.445 0.350 0.808 0.449 CB 1.478 79 residues pruned to eliminate duplicates Z: 79 37.399 2.139 0.778 0.392 0.833 0.526 CB 1.497 79 residues pruned to eliminate duplicates Z: 14 13.160 2.212 0.650 0.293 0.769 0.538 CB 1.638 14 residues pruned to eliminate duplicates Z: 51 25.736 2.147 0.654 0.333 0.800 0.340 CB 1.538 51 residues pruned to eliminate duplicates Z: 94 39.459 2.126 0.736 0.391 0.849 0.484 CB 1.465 94 residues pruned to eliminate duplicates Z: 23 13.536 2.084 0.328 0.363 0.864 0.409 CB 1.399 23 residues pruned to eliminate duplicates Z: 47 23.822 2.174 0.674 0.309 0.783 0.435 CB 1.525 47 residues pruned to eliminate duplicates Z: 118 43.892 2.121 0.688 0.375 0.872 0.479 CB 1.485 118 residues pruned to eliminate duplicates Z: 48 24.087 2.125 0.698 0.333 0.809 0.426 CB 1.446 48 residues pruned to eliminate duplicates Z: 54 29.058 2.086 0.824 0.361 0.849 0.358 CB 1.436 54 residues pruned to eliminate duplicates Z: 45 25.814 2.156 0.639 0.350 0.841 0.409 CB 1.541 45 residues pruned to eliminate duplicates Z: 49 28.845 2.170 0.687 0.407 0.812 0.438 CB 1.544 49 residues pruned to eliminate duplicates Z: 97 38.495 2.124 0.720 0.382 0.865 0.531 CB 1.410 97 residues pruned to eliminate duplicates Z: 68 31.639 2.062 0.602 0.394 0.866 0.403 CB 1.512 68 residues pruned to eliminate duplicates Z: 93 39.962 2.142 0.743 0.397 0.837 0.478 CB 1.487 93 residues pruned to eliminate duplicates Z: 95 40.718 2.132 0.786 0.377 0.851 0.511 CB 1.478 95 residues pruned to eliminate duplicates Z: 24 14.810 2.084 0.409 0.315 0.826 0.391 CB 1.562 24 residues pruned to eliminate duplicates Z: 39 23.830 2.128 0.699 0.342 0.868 0.395 CB 1.462 39 residues pruned to eliminate duplicates Z: 45 28.959 2.144 0.786 0.356 0.864 0.364 CB 1.541 45 residues pruned to eliminate duplicates Z: 24 13.750 2.064 0.442 0.300 0.783 0.261 CA 1.538 24 residues pruned to eliminate duplicates Z: 53 26.861 2.101 0.757 0.371 0.827 0.462 CB 1.402 53 residues pruned to eliminate duplicates Z: 92 41.671 2.128 0.765 0.401 0.901 0.516 CB 1.432 92 residues pruned to eliminate duplicates Z: 109 44.518 2.109 0.731 0.426 0.870 0.472 CB 1.455 109 residues pruned to eliminate duplicates Z: 63 27.855 2.035 0.697 0.376 0.855 0.452 CB 1.368 63 residues pruned to eliminate duplicates Z: 46 24.059 2.074 0.647 0.423 0.800 0.467 CB 1.422 46 residues pruned to eliminate duplicates Z: 94 43.085 2.160 0.775 0.386 0.882 0.516 CB 1.492 94 residues pruned to eliminate duplicates Z: 12 8.154 1.967 0.368 0.353 0.727 0.273 CB 1.474 12 residues pruned to eliminate duplicates Z: 95 42.944 2.154 0.830 0.388 0.840 0.532 CB 1.507 95 residues pruned to eliminate duplicates Z: 49 29.169 2.129 0.740 0.385 0.833 0.375 CB 1.541 49 residues pruned to eliminate duplicates Z: 32 20.015 2.180 0.499 0.354 0.839 0.323 CB 1.536 32 residues pruned to eliminate duplicates Z: 49 24.711 2.144 0.594 0.360 0.812 0.479 CB 1.494 49 residues pruned to eliminate duplicates Z: 31 15.724 1.902 0.513 0.440 0.867 0.333 CB 1.225 31 residues pruned to eliminate duplicates Z: 82 29.775 2.079 0.478 0.344 0.864 0.420 CB 1.476 72 residues pruned to eliminate duplicates Z: 9 7.664 1.695 0.217 0.642 1.000 0.250 CA 1.150 9 residues pruned to eliminate duplicates Z: 14 18.096 2.034 0.805 0.605 0.923 0.538 CA 1.340 14 residues pruned to eliminate duplicates Z: 31 15.563 1.989 0.417 0.425 0.833 0.233 CB 1.307 31 residues pruned to eliminate duplicates Z: 24 16.213 1.868 0.582 0.421 0.957 0.391 CB 1.299 24 residues pruned to eliminate duplicates Z: 21 14.570 1.838 0.582 0.487 0.850 0.350 CA 1.336 21 residues pruned to eliminate duplicates Z: 23 19.013 1.975 0.606 0.486 0.864 0.455 CA 1.501 23 residues pruned to eliminate duplicates Z: 25 16.948 1.932 0.696 0.493 0.833 0.458 CB 1.276 25 residues pruned to eliminate duplicates Z: 110 40.070 2.114 0.731 0.397 0.807 0.505 CB 1.447 110 residues pruned to eliminate duplicates Z: 46 22.213 2.039 0.643 0.403 0.822 0.378 CB 1.331 46 residues pruned to eliminate duplicates Z: 25 18.560 1.938 0.735 0.462 0.917 0.375 CB 1.277 25 residues pruned to eliminate duplicates Z: 27 17.179 2.048 0.486 0.435 0.846 0.385 CA 1.400 27 residues pruned to eliminate duplicates Z: 134 47.210 2.097 0.692 0.419 0.857 0.549 CB 1.465 134 residues pruned to eliminate duplicates Z: 49 25.159 2.024 0.579 0.406 0.833 0.396 CB 1.505 49 residues pruned to eliminate duplicates Z: 21 12.992 1.919 0.476 0.482 0.850 0.400 CA 1.228 21 residues pruned to eliminate duplicates Z: 45 19.968 2.012 0.379 0.409 0.886 0.545 CB 1.346 45 residues pruned to eliminate duplicates Z: 14 10.371 1.933 0.489 0.320 0.846 0.385 CA 1.441 14 residues pruned to eliminate duplicates Z: 13 6.807 1.937 0.075 0.361 0.750 0.500 CB 1.460 13 residues pruned to eliminate duplicates Z: 21 14.306 2.086 0.363 0.385 0.850 0.650 CB 1.496 21 residues pruned to eliminate duplicates Z: 28 12.737 1.978 0.442 0.393 0.778 0.556 CB 1.238 28 residues pruned to eliminate duplicates Z: 7 6.570 1.960 0.317 0.279 0.833 0.333 CA 1.602 7 residues pruned to eliminate duplicates Z: 14 5.942 1.881 0.321 0.266 0.692 0.308 CB 1.251 14 residues pruned to eliminate duplicates Z: 21 13.430 2.111 0.326 0.348 0.850 0.600 CB 1.487 21 residues pruned to eliminate duplicates Z: 21 14.397 2.003 0.376 0.438 0.950 0.550 CB 1.312 21 residues pruned to eliminate duplicates Z: 16 8.508 1.861 0.195 0.332 0.800 0.533 CA 1.484 16 residues pruned to eliminate duplicates Z: 20 18.193 2.042 0.519 0.552 1.000 0.579 CB 1.279 20 residues pruned to eliminate duplicates Z: 22 16.776 2.103 0.445 0.360 0.952 0.429 CB 1.470 22 residues pruned to eliminate duplicates Z: 15 16.411 2.163 0.504 0.471 1.000 0.786 CB 1.389 15 residues pruned to eliminate duplicates Z: 19 19.547 2.088 0.757 0.516 0.944 0.778 CB 1.309 19 residues pruned to eliminate duplicates Z: 25 17.244 1.888 0.641 0.456 1.000 0.542 CB 1.188 25 residues pruned to eliminate duplicates Z: 19 18.201 2.105 0.590 0.519 1.000 0.667 CB 1.259 19 residues pruned to eliminate duplicates Z: 21 14.055 1.983 0.366 0.533 0.950 0.700 CB 1.181 21 residues pruned to eliminate duplicates Z: 25 14.929 1.990 0.437 0.426 0.833 0.667 CB 1.381 25 residues pruned to eliminate duplicates Z: 23 15.124 1.935 0.540 0.455 0.955 0.682 CB 1.187 23 residues pruned to eliminate duplicates Z: 20 15.938 2.055 0.570 0.477 0.947 0.737 CB 1.224 20 residues pruned to eliminate duplicates Z: 21 14.245 1.984 0.552 0.484 0.950 0.650 CB 1.107 21 residues pruned to eliminate duplicates Z: 19 14.473 2.115 0.424 0.481 0.889 0.667 CB 1.298 19 residues pruned to eliminate duplicates Z: 21 13.084 2.005 0.487 0.477 0.900 0.550 CB 1.115 21 residues pruned to eliminate duplicates Z: 37 17.380 1.961 0.637 0.395 0.861 0.472 CB 1.171 37 residues pruned to eliminate duplicates Z: 22 13.907 1.967 0.489 0.466 0.857 0.476 CB 1.251 22 residues pruned to eliminate duplicates Z: 27 15.249 1.977 0.406 0.433 0.885 0.577 CB 1.303 27 residues pruned to eliminate duplicates 269 residues left after pruning, divided into chains as follows: A: 50 B: 219 CC for partial structure against native data = 40.09 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 1 used as input for final density modification = 0.300, Contrast = 0.445, Connect. = 0.771 for dens.mod. cycle 1 = 0.300, Contrast = 0.512, Connect. = 0.792 for dens.mod. cycle 2 = 0.300, Contrast = 0.613, Connect. = 0.815 for dens.mod. cycle 3 = 0.300, Contrast = 0.621, Connect. = 0.816 for dens.mod. cycle 4 = 0.300, Contrast = 0.630, Connect. = 0.817 for dens.mod. cycle 5 = 0.300, Contrast = 0.633, Connect. = 0.818 for dens.mod. cycle 6 = 0.300, Contrast = 0.638, Connect. = 0.819 for dens.mod. cycle 7 = 0.300, Contrast = 0.639, Connect. = 0.820 for dens.mod. cycle 8 = 0.300, Contrast = 0.641, Connect. = 0.820 for dens.mod. cycle 9 = 0.300, Contrast = 0.641, Connect. = 0.821 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 4.20 - 3.30 - 2.87 - 2.60 - 2.41 - 2.27 - 2.15 - 2.06 - 1.97 - 1.90 0.720 0.717 0.669 0.665 0.650 0.600 0.607 0.623 0.612 0.582 0.869 0.873 0.821 0.827 0.808 0.748 0.755 0.788 0.748 0.718 N 2567 2605 2594 2602 2595 2474 2681 2428 2883 2242 Estimated mean FOM = 0.645 Pseudo-free CC = 67.51 % Best trace (cycle 1 with CC 40.32%) was saved as ./2p4o-1.9-parrot-hancs/2p4o-1.9-parrot-hancs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.9 - Setup, data input and phasing 5.3 - FFTs and peak-searches 15.6 - Sphere of influence 0.3 - Rest of density modification 0.0 - Alpha-helix search 516.5 - Tripeptide search 5526.3 - Chain tracing 0.0 - NCS analysis 16.9 - B-value refinement for trace 0.2 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 17:04:56 Total time: 6082.12 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 101.87 Used memory is bytes: 16510688