null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 22:22:17 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: ./2ghs-1.6-parrot-noncs/2ghs-1.6-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2ghs-1.6-parrot-noncs/2ghs-1.6-parrot-noncs.ins Phases from ./2ghs-1.6-parrot-noncs/2ghs-1.6-parrot-noncs.phi Native data from ./2ghs-1.6-parrot-noncs/2ghs-1.6-parrot-noncs.hkl Listing output to ./2ghs-1.6-parrot-noncs/2ghs-1.6-parrot-noncs.lst Phases output to ./2ghs-1.6-parrot-noncs/2ghs-1.6-parrot-noncs.phs Poly-Ala trace output to ./2ghs-1.6-parrot-noncs/2ghs-1.6-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 21 21 21 Allowed origin shift code: 4 32435 Reflections read from file ./2ghs-1.6-parrot-noncs/2ghs-1.6-parrot-noncs.phi 32435 Reflections read from file ./2ghs-1.6-parrot-noncs/2ghs-1.6-parrot-noncs.hkl 32435 Unique data, highest resolution = 1.551 Angstroms Anisotropic scaling: intensities multiplied by 0.000728h^2 +0.000190k^2 -0.000259l^2 +0.000000kl +0.000000hl +0.000000hk 2030 Reflections with d > 1.751 and 0 in range 1.751 > d > 1.551 added Density sharpening factor set to 1.42 Fourier grid = 128 x 256 x 35 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|> = 0.720 = 0.293, Contrast = 0.125, Connect. = 0.585 for dens.mod. cycle 1 = 0.300, Contrast = 0.312, Connect. = 0.634 for dens.mod. cycle 2 = 0.300, Contrast = 0.503, Connect. = 0.727 for dens.mod. cycle 3 = 0.300, Contrast = 0.575, Connect. = 0.760 for dens.mod. cycle 4 = 0.300, Contrast = 0.603, Connect. = 0.773 for dens.mod. cycle 5 = 0.300, Contrast = 0.618, Connect. = 0.780 for dens.mod. cycle 6 = 0.300, Contrast = 0.627, Connect. = 0.785 for dens.mod. cycle 7 = 0.300, Contrast = 0.632, Connect. = 0.787 for dens.mod. cycle 8 = 0.300, Contrast = 0.633, Connect. = 0.789 for dens.mod. cycle 9 = 0.300, Contrast = 0.635, Connect. = 0.791 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1919 peaks > 0.5 sigma used to seed fragment search Space for about 314 unique residues taking solvent into account 350 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 17.835 2.064 0.663 0.485 1.000 0.636 CB 1.591 B: 9 13.214 2.110 0.689 0.702 1.000 0.750 CB 1.091 C: 32 27.550 1.933 1.079 0.449 0.935 0.645 CB 1.387 D: 18 10.257 1.919 0.461 0.325 0.941 0.412 CB 1.143 E: 11 13.954 2.008 0.728 0.544 1.000 0.500 CB 1.218 17 residues pruned to eliminate duplicates F: 16 8.996 1.841 0.724 0.390 0.800 0.333 CB 1.028 G: 10 6.716 1.898 0.657 0.298 0.778 0.444 CB 1.147 H: 38 19.787 2.017 0.678 0.363 0.919 0.514 CB 1.212 I: 11 5.233 1.673 0.636 0.295 0.800 0.500 CB 0.950 J: 14 13.580 1.871 0.573 0.443 1.000 0.692 CB 1.357 14 residues pruned to eliminate duplicates K: 12 12.506 1.938 0.578 0.609 0.909 0.636 CB 1.222 L: 20 12.215 1.966 0.770 0.494 0.895 0.632 CB 0.906 14 residues pruned to eliminate duplicates M: 10 10.856 1.807 0.669 0.582 0.889 0.778 CB 1.247 10 residues pruned to eliminate duplicates N: 14 16.408 1.964 0.823 0.433 1.000 0.615 CB 1.363 14 residues pruned to eliminate duplicates O: 29 19.500 1.967 0.755 0.347 0.964 0.571 CB 1.306 P: 29 16.966 2.053 0.752 0.345 0.857 0.500 CB 1.230 29 residues pruned to eliminate duplicates Q: 13 13.951 1.951 0.544 0.488 0.917 0.667 CB 1.476 13 residues pruned to eliminate duplicates R: 8 8.923 1.879 0.778 0.441 0.857 0.714 CB 1.252 9 residues pruned to eliminate duplicates S: 12 19.614 2.083 0.651 0.600 1.000 0.727 CB 1.563 11 residues pruned to eliminate duplicates T: 41 15.084 1.856 0.517 0.332 0.800 0.550 CB 1.273 41 residues pruned to eliminate duplicates U: 32 24.434 1.936 0.923 0.449 0.903 0.516 CB 1.375 32 residues pruned to eliminate duplicates V: 41 25.669 2.091 0.907 0.348 0.925 0.575 CB 1.297 12 residues pruned to eliminate duplicates W: 30 25.805 1.955 0.915 0.464 1.000 0.655 CB 1.328 30 residues pruned to eliminate duplicates X: 10 8.090 1.824 0.555 0.570 0.778 0.667 CB 1.142 10 residues pruned to eliminate duplicates Y: 35 18.173 1.977 0.735 0.335 0.824 0.588 CB 1.320 23 residues pruned to eliminate duplicates Z: 14 16.870 1.979 0.710 0.476 1.000 0.692 CB 1.416 14 residues pruned to eliminate duplicates Z: 11 7.531 1.817 0.617 0.403 0.700 0.500 CA 1.283 11 residues pruned to eliminate duplicates Z: 37 17.777 1.894 0.698 0.375 0.889 0.722 CB 1.185 Z: 6 22.787 2.184 1.709 0.826 1.000 1.000 CA 1.299 Z: 18 12.936 1.945 0.654 0.501 0.882 0.647 CB 1.104 18 residues pruned to eliminate duplicates Z: 40 16.102 1.855 0.647 0.361 0.846 0.641 CB 1.159 57 residues pruned to eliminate duplicates Z: 10 9.820 1.912 0.735 0.634 0.889 0.667 CB 0.979 10 residues pruned to eliminate duplicates Z: 32 24.012 1.922 0.799 0.467 0.935 0.677 CB 1.379 32 residues pruned to eliminate duplicates Z: 22 13.109 1.991 0.606 0.317 0.857 0.476 CB 1.278 22 residues pruned to eliminate duplicates Z: 22 13.737 1.954 0.886 0.455 0.810 0.619 CB 1.051 27 residues pruned to eliminate duplicates Z: 11 6.424 1.845 0.735 0.404 0.700 0.500 CB 1.002 10 residues pruned to eliminate duplicates Z: 7 11.025 1.905 0.595 0.719 0.833 0.833 CA 1.458 7 residues pruned to eliminate duplicates Z: 27 12.765 1.895 0.491 0.310 0.846 0.654 CB 1.292 27 residues pruned to eliminate duplicates Z: 29 18.029 1.973 0.871 0.390 0.821 0.536 CB 1.262 29 residues pruned to eliminate duplicates Z: 13 14.294 2.067 0.645 0.430 0.917 0.750 CB 1.423 13 residues pruned to eliminate duplicates Z: 9 7.510 1.798 0.616 0.377 0.875 0.625 CB 1.191 9 residues pruned to eliminate duplicates Z: 12 13.141 1.943 0.893 0.313 0.818 0.455 CA 1.620 15 residues pruned to eliminate duplicates Z: 29 19.358 2.055 0.702 0.382 0.893 0.607 CB 1.328 29 residues pruned to eliminate duplicates Z: 19 16.039 2.014 0.680 0.502 0.833 0.556 CB 1.337 19 residues pruned to eliminate duplicates Z: 12 4.554 1.429 0.482 0.371 0.818 0.636 CB 0.910 12 residues pruned to eliminate duplicates Z: 7 5.831 1.525 0.642 0.605 0.833 0.500 C 1.033 Z: 14 10.379 1.996 0.664 0.505 0.923 0.692 CB 0.935 14 residues pruned to eliminate duplicates Z: 24 18.125 1.992 0.766 0.431 0.913 0.565 CB 1.264 24 residues pruned to eliminate duplicates Z: 20 10.649 1.900 0.464 0.239 0.947 0.263 CB 1.255 20 residues pruned to eliminate duplicates Z: 19 11.150 1.878 0.634 0.298 0.889 0.444 CB 1.208 Z: 17 12.285 1.795 0.826 0.388 0.875 0.625 CB 1.205 17 residues pruned to eliminate duplicates Z: 15 17.266 1.935 1.322 0.430 0.786 0.643 CB 1.405 15 residues pruned to eliminate duplicates Z: 7 5.408 1.850 0.343 0.341 0.833 0.333 CB 1.268 7 residues pruned to eliminate duplicates Z: 13 7.806 1.922 0.194 0.458 0.917 0.583 CB 1.119 11 residues pruned to eliminate duplicates Z: 68 26.554 2.016 0.776 0.369 0.910 0.522 CB 1.146 60 residues pruned to eliminate duplicates Z: 8 11.133 1.981 1.486 0.735 0.857 0.714 CB 0.807 8 residues pruned to eliminate duplicates Z: 37 33.589 2.007 1.065 0.496 0.972 0.611 CB 1.395 37 residues pruned to eliminate duplicates Z: 18 19.455 1.916 1.102 0.546 0.824 0.588 CB 1.359 18 residues pruned to eliminate duplicates Z: 48 28.329 2.052 0.824 0.406 0.915 0.617 CB 1.332 48 residues pruned to eliminate duplicates Z: 22 10.119 1.913 0.382 0.302 0.905 0.476 CB 1.151 22 residues pruned to eliminate duplicates Z: 37 21.714 2.052 0.945 0.376 0.861 0.500 CB 1.202 37 residues pruned to eliminate duplicates Z: 11 9.286 1.663 0.693 0.491 0.800 0.500 CA 1.316 11 residues pruned to eliminate duplicates Z: 21 13.869 1.892 0.967 0.483 0.750 0.700 CB 1.131 22 residues pruned to eliminate duplicates Z: 33 14.345 1.835 0.683 0.356 0.875 0.500 CB 1.096 33 residues pruned to eliminate duplicates Z: 21 20.034 1.954 0.875 0.611 0.900 0.650 CB 1.223 21 residues pruned to eliminate duplicates Z: 18 10.403 1.918 0.553 0.362 0.824 0.529 CA 1.193 18 residues pruned to eliminate duplicates Z: 9 7.570 1.617 1.256 0.476 0.750 0.500 CB 1.002 9 residues pruned to eliminate duplicates Z: 17 15.851 1.899 0.700 0.534 0.938 0.625 CB 1.267 17 residues pruned to eliminate duplicates Z: 29 15.727 1.863 0.648 0.313 0.929 0.571 CB 1.282 30 residues pruned to eliminate duplicates Z: 31 14.140 1.987 0.533 0.336 0.900 0.633 CB 1.126 50 residues pruned to eliminate duplicates Z: 30 14.550 1.892 0.689 0.347 0.862 0.483 CB 1.157 30 residues pruned to eliminate duplicates Z: 17 12.971 1.805 0.506 0.427 1.000 0.562 CB 1.287 17 residues pruned to eliminate duplicates 7 1.890 1.474 0.543 0.403 0.500 0.500 CB 0.751 ? Z: 17 17.196 1.892 0.809 0.443 1.000 0.688 CB 1.332 17 residues pruned to eliminate duplicates Z: 9 12.132 1.698 0.705 0.556 1.000 0.750 CA 1.403 9 residues pruned to eliminate duplicates Z: 6 13.653 2.009 0.879 0.611 1.000 0.800 CA 1.455 6 residues pruned to eliminate duplicates Z: 25 21.146 2.057 0.856 0.372 0.875 0.500 CB 1.482 31 residues pruned to eliminate duplicates Z: 16 15.082 2.048 0.969 0.415 0.933 0.600 CB 1.131 16 residues pruned to eliminate duplicates Z: 20 14.198 1.864 0.600 0.461 0.842 0.632 CB 1.350 20 residues pruned to eliminate duplicates Z: 40 18.295 1.885 0.864 0.332 0.821 0.538 CB 1.222 40 residues pruned to eliminate duplicates Z: 19 11.525 1.851 0.458 0.536 0.889 0.611 CB 1.093 19 residues pruned to eliminate duplicates Z: 30 14.759 1.971 0.695 0.342 0.828 0.552 CB 1.177 30 residues pruned to eliminate duplicates Z: 51 24.981 1.967 0.880 0.420 0.860 0.560 CB 1.208 52 residues pruned to eliminate duplicates Z: 13 11.973 1.887 0.622 0.433 1.000 0.667 CA 1.210 13 residues pruned to eliminate duplicates Z: 9 11.917 1.775 0.856 0.521 0.875 0.750 CB 1.431 9 residues pruned to eliminate duplicates Z: 18 11.600 1.861 0.835 0.402 0.824 0.588 CB 1.109 18 residues pruned to eliminate duplicates Z: 16 12.735 1.918 0.547 0.494 1.000 0.733 CB 1.114 16 residues pruned to eliminate duplicates Z: 8 6.708 2.067 0.929 0.435 0.857 0.714 CB 0.793 8 residues pruned to eliminate duplicates Z: 17 10.330 1.785 0.767 0.402 0.812 0.562 CB 1.117 17 residues pruned to eliminate duplicates Z: 14 7.678 1.742 0.553 0.430 0.846 0.462 CA 1.001 14 residues pruned to eliminate duplicates Z: 10 14.524 2.057 0.842 0.467 1.000 0.667 CB 1.322 10 residues pruned to eliminate duplicates Z: 30 17.127 1.984 0.831 0.357 0.862 0.586 CB 1.185 30 residues pruned to eliminate duplicates Z: 9 12.100 1.655 0.939 0.671 1.000 0.625 CB 1.139 9 residues pruned to eliminate duplicates Z: 32 27.278 1.913 0.945 0.457 0.968 0.677 CB 1.423 32 residues pruned to eliminate duplicates Z: 22 14.022 1.786 0.696 0.388 0.905 0.714 CB 1.257 22 residues pruned to eliminate duplicates Z: 14 8.244 1.870 0.624 0.285 0.923 0.538 CB 1.039 14 residues pruned to eliminate duplicates Z: 55 23.062 2.023 0.681 0.323 0.926 0.444 CB 1.211 55 residues pruned to eliminate duplicates Z: 21 15.876 2.009 0.623 0.339 0.950 0.600 CB 1.366 21 residues pruned to eliminate duplicates Z: 9 10.849 1.789 0.572 0.635 0.875 0.750 CB 1.374 9 residues pruned to eliminate duplicates Z: 10 11.690 1.795 1.021 0.623 0.778 0.556 CB 1.230 10 residues pruned to eliminate duplicates Z: 12 21.260 1.990 1.024 0.601 1.000 0.636 CB 1.445 11 residues pruned to eliminate duplicates Z: 30 19.647 1.979 0.734 0.400 0.931 0.552 CB 1.268 30 residues pruned to eliminate duplicates Z: 16 8.955 1.668 0.396 0.274 0.933 0.533 CB 1.375 16 residues pruned to eliminate duplicates Z: 9 9.308 1.820 0.534 0.657 1.000 0.875 CB 1.019 9 residues pruned to eliminate duplicates Z: 18 15.755 1.930 0.813 0.556 0.882 0.529 CB 1.172 18 residues pruned to eliminate duplicates Z: 28 20.976 2.066 0.822 0.386 0.889 0.593 CB 1.361 28 residues pruned to eliminate duplicates Z: 27 20.230 1.940 0.918 0.332 0.962 0.538 CB 1.332 27 residues pruned to eliminate duplicates Z: 77 28.978 2.037 0.738 0.372 0.882 0.553 CB 1.221 74 residues pruned to eliminate duplicates Z: 10 6.288 1.875 0.585 0.294 0.778 0.556 CB 1.142 10 residues pruned to eliminate duplicates Z: 30 28.131 2.004 0.949 0.481 0.931 0.621 CB 1.465 30 residues pruned to eliminate duplicates Z: 7 7.208 1.839 0.457 0.366 1.000 0.333 CB 1.269 7 residues pruned to eliminate duplicates Z: 13 8.385 1.894 0.869 0.487 0.833 0.667 CB 0.831 13 residues pruned to eliminate duplicates Z: 8 7.376 1.844 0.412 0.400 0.857 0.714 CB 1.388 Z: 10 7.221 1.939 0.880 0.467 0.778 0.778 CB 0.878 10 residues pruned to eliminate duplicates Z: 42 23.867 2.041 0.823 0.350 0.902 0.634 CB 1.306 42 residues pruned to eliminate duplicates Z: 18 13.854 1.934 0.764 0.470 0.765 0.471 CB 1.328 18 residues pruned to eliminate duplicates Z: 42 20.818 2.031 0.735 0.340 0.951 0.463 CB 1.154 42 residues pruned to eliminate duplicates Z: 19 13.729 1.960 0.667 0.390 0.889 0.444 CB 1.252 19 residues pruned to eliminate duplicates Z: 14 14.862 1.939 0.907 0.444 0.923 0.615 CB 1.280 14 residues pruned to eliminate duplicates Z: 16 6.651 1.634 0.638 0.292 0.933 0.533 CB 0.867 8 residues pruned to eliminate duplicates Z: 29 23.503 1.943 0.909 0.468 0.929 0.679 CB 1.332 29 residues pruned to eliminate duplicates Z: 39 19.189 1.984 0.615 0.373 0.947 0.526 CB 1.174 74 residues pruned to eliminate duplicates Z: 10 11.268 1.857 0.858 0.429 0.889 0.667 CB 1.319 10 residues pruned to eliminate duplicates Z: 37 28.889 1.973 0.982 0.475 0.944 0.583 CB 1.337 37 residues pruned to eliminate duplicates Z: 16 7.910 1.592 0.741 0.338 0.733 0.333 CA 1.199 16 residues pruned to eliminate duplicates Z: 16 15.234 1.898 0.869 0.551 0.933 0.667 CB 1.131 16 residues pruned to eliminate duplicates Z: 10 19.539 1.914 1.037 0.683 1.000 0.889 CB 1.412 10 residues pruned to eliminate duplicates Z: 29 19.965 2.001 0.771 0.403 0.929 0.571 CB 1.269 29 residues pruned to eliminate duplicates Z: 24 18.427 1.954 0.990 0.416 0.913 0.652 CB 1.182 24 residues pruned to eliminate duplicates Z: 18 7.733 1.649 0.771 0.310 0.765 0.412 CB 1.037 18 residues pruned to eliminate duplicates Z: 15 9.985 1.569 1.099 0.454 0.786 0.786 CB 1.081 15 residues pruned to eliminate duplicates Z: 6 5.641 1.432 0.263 0.838 1.000 0.600 CA 1.042 6 residues pruned to eliminate duplicates Z: 10 21.538 2.143 0.892 0.559 1.000 0.889 CA 1.672 10 residues pruned to eliminate duplicates Z: 99 36.104 2.037 0.779 0.380 0.908 0.541 CB 1.260 99 residues pruned to eliminate duplicates Z: 31 19.120 1.994 0.743 0.410 0.833 0.567 CB 1.324 31 residues pruned to eliminate duplicates Z: 9 5.297 1.439 0.546 0.535 0.750 0.500 CB 1.085 9 residues pruned to eliminate duplicates Z: 13 7.493 1.749 0.733 0.397 0.750 0.500 CB 1.060 Z: 17 11.099 1.932 0.612 0.385 0.750 0.500 CB 1.341 17 residues pruned to eliminate duplicates Z: 20 24.276 1.969 1.113 0.509 0.895 0.632 CB 1.483 20 residues pruned to eliminate duplicates Z: 6 3.253 1.492 0.225 0.364 0.800 0.400 CB 1.152 Z: 58 22.659 1.939 0.737 0.352 0.877 0.561 CB 1.193 58 residues pruned to eliminate duplicates Z: 17 10.069 1.635 0.764 0.434 0.875 0.500 CB 1.068 17 residues pruned to eliminate duplicates Z: 8 7.574 1.725 0.262 0.438 1.000 0.571 CB 1.402 8 residues pruned to eliminate duplicates Z: 8 5.129 1.748 0.347 0.139 0.857 0.571 CB 1.502 8 residues pruned to eliminate duplicates Z: 7 11.231 1.931 0.676 0.716 0.833 0.833 CB 1.398 7 residues pruned to eliminate duplicates Z: 13 7.599 1.599 0.738 0.381 0.833 0.583 CB 1.075 13 residues pruned to eliminate duplicates Z: 6 7.610 2.088 0.181 0.397 1.000 0.600 CA 1.538 6 residues pruned to eliminate duplicates Z: 47 25.145 2.046 0.694 0.370 0.913 0.522 CB 1.347 47 residues pruned to eliminate duplicates Z: 19 11.985 1.902 0.591 0.345 0.889 0.556 CB 1.243 13 residues pruned to eliminate duplicates Z: 14 5.673 1.733 0.937 0.252 0.462 0.385 N 1.350 14 residues pruned to eliminate duplicates Z: 9 5.582 1.656 0.285 0.289 1.000 0.500 CA 1.176 9 residues pruned to eliminate duplicates Z: 14 14.160 1.873 0.530 0.612 0.923 0.846 CA 1.335 14 residues pruned to eliminate duplicates Z: 8 12.632 1.792 0.983 0.709 0.857 0.714 CA 1.297 8 residues pruned to eliminate duplicates Z: 21 17.627 1.961 0.705 0.429 0.950 0.550 CB 1.335 21 residues pruned to eliminate duplicates Z: 7 5.768 1.504 0.768 0.527 0.833 0.667 C 1.035 7 residues pruned to eliminate duplicates Z: 50 25.304 1.999 0.812 0.367 0.939 0.449 CB 1.226 50 residues pruned to eliminate duplicates Z: 28 13.462 1.888 0.429 0.350 0.889 0.630 CB 1.271 11 residues pruned to eliminate duplicates Z: 64 26.204 1.964 0.778 0.352 0.873 0.492 CB 1.271 64 residues pruned to eliminate duplicates Z: 19 17.547 1.933 0.820 0.515 0.944 0.722 CB 1.226 19 residues pruned to eliminate duplicates Z: 15 16.771 1.937 0.938 0.470 0.929 0.500 CB 1.326 15 residues pruned to eliminate duplicates Z: 6 9.871 1.852 0.941 0.754 1.000 0.800 CB 0.980 6 residues pruned to eliminate duplicates Z: 9 6.185 1.677 0.561 0.518 0.875 0.625 CB 0.938 9 residues pruned to eliminate duplicates Z: 22 18.491 1.963 0.747 0.432 0.952 0.571 CB 1.325 21 residues pruned to eliminate duplicates Z: 15 11.728 1.971 0.785 0.254 0.929 0.571 CB 1.273 15 residues pruned to eliminate duplicates Z: 18 18.901 1.917 0.869 0.519 1.000 0.588 CB 1.255 18 residues pruned to eliminate duplicates Z: 7 3.100 1.497 0.310 0.435 0.833 0.500 CB 0.828 7 residues pruned to eliminate duplicates Z: 38 25.487 2.077 0.962 0.413 0.892 0.595 CB 1.263 38 residues pruned to eliminate duplicates Z: 21 10.479 1.795 0.558 0.484 0.850 0.550 CB 1.002 19 residues pruned to eliminate duplicates Z: 38 22.159 1.981 0.671 0.414 0.892 0.568 CB 1.349 38 residues pruned to eliminate duplicates Z: 12 6.987 1.949 0.250 0.437 0.818 0.545 CB 1.128 12 residues pruned to eliminate duplicates Z: 36 17.576 1.867 0.604 0.449 0.914 0.514 CB 1.144 36 residues pruned to eliminate duplicates Z: 19 15.581 1.892 0.781 0.546 0.889 0.667 CB 1.172 19 residues pruned to eliminate duplicates Z: 7 3.725 1.656 0.228 0.472 0.833 0.833 CA 0.923 7 residues pruned to eliminate duplicates Z: 15 6.339 1.725 0.297 0.296 0.786 0.571 CB 1.211 15 residues pruned to eliminate duplicates Z: 16 13.572 1.942 0.774 0.472 0.933 0.533 CB 1.122 16 residues pruned to eliminate duplicates Z: 9 11.995 1.903 0.525 0.597 1.000 0.750 CB 1.333 9 residues pruned to eliminate duplicates Z: 11 6.003 1.697 0.484 0.470 0.700 0.600 CB 1.110 11 residues pruned to eliminate duplicates Z: 23 14.645 2.010 0.754 0.350 0.955 0.500 CB 1.091 23 residues pruned to eliminate duplicates Z: 9 6.731 1.953 0.504 0.573 0.875 0.625 CB 0.863 9 residues pruned to eliminate duplicates Z: 27 12.996 1.899 0.501 0.286 0.846 0.346 CB 1.345 27 residues pruned to eliminate duplicates Z: 19 18.085 2.046 0.753 0.468 0.944 0.556 CB 1.301 19 residues pruned to eliminate duplicates Z: 9 7.351 1.695 0.647 0.484 0.875 0.750 CA 1.081 9 residues pruned to eliminate duplicates 8 1.695 1.402 0.048 0.367 0.857 0.571 CA 0.587 ? Z: 14 12.441 1.889 0.810 0.434 0.846 0.615 CB 1.277 14 residues pruned to eliminate duplicates Z: 28 16.219 2.018 0.680 0.334 0.815 0.593 CB 1.355 28 residues pruned to eliminate duplicates Z: 6 3.109 1.897 0.970 0.472 0.800 0.800 CB 0.478 6 residues pruned to eliminate duplicates Z: 19 16.501 1.870 0.873 0.571 0.889 0.667 CB 1.166 19 residues pruned to eliminate duplicates Z: 18 9.841 1.810 0.687 0.326 0.824 0.529 CB 1.150 18 residues pruned to eliminate duplicates Z: 10 11.172 1.436 1.133 0.735 1.000 0.667 CA 0.985 10 residues pruned to eliminate duplicates Z: 23 20.885 2.056 1.071 0.442 0.909 0.591 CB 1.221 23 residues pruned to eliminate duplicates Z: 30 24.958 1.960 0.924 0.465 0.966 0.690 CB 1.318 30 residues pruned to eliminate duplicates Z: 19 10.303 1.833 0.514 0.396 0.944 0.667 CB 1.034 19 residues pruned to eliminate duplicates Z: 31 14.066 1.863 0.560 0.286 0.867 0.567 CB 1.297 31 residues pruned to eliminate duplicates Z: 16 11.242 1.780 0.725 0.398 0.867 0.533 CB 1.215 16 residues pruned to eliminate duplicates Z: 21 16.242 1.948 0.755 0.471 0.850 0.750 CB 1.286 21 residues pruned to eliminate duplicates Z: 10 13.555 1.749 1.033 0.546 0.889 0.556 CA 1.367 10 residues pruned to eliminate duplicates Z: 16 6.766 1.810 0.152 0.220 0.867 0.667 CB 1.344 16 residues pruned to eliminate duplicates Z: 30 19.228 2.005 0.845 0.355 0.897 0.586 CB 1.260 30 residues pruned to eliminate duplicates Z: 9 3.607 1.686 0.613 0.332 0.750 0.625 CB 0.751 9 residues pruned to eliminate duplicates Z: 18 12.525 1.932 0.575 0.452 0.941 0.588 CB 1.115 18 residues pruned to eliminate duplicates Z: 31 16.515 1.834 0.773 0.401 0.833 0.633 CB 1.235 61 residues pruned to eliminate duplicates Z: 13 7.519 1.669 0.338 0.378 1.000 0.417 CB 1.107 13 residues pruned to eliminate duplicates Z: 11 4.759 1.585 0.443 0.269 0.800 0.500 CB 1.069 11 residues pruned to eliminate duplicates Z: 10 6.279 1.746 0.705 0.428 1.000 0.778 CB 0.758 10 residues pruned to eliminate duplicates Z: 7 5.468 1.524 0.757 0.538 0.833 0.667 CB 0.964 Z: 32 19.252 2.039 0.896 0.376 0.839 0.516 CB 1.218 32 residues pruned to eliminate duplicates Z: 7 3.768 1.643 0.117 0.398 0.833 0.500 CB 1.120 7 residues pruned to eliminate duplicates Z: 7 5.842 1.916 0.443 0.391 0.833 0.500 CB 1.162 7 residues pruned to eliminate duplicates Z: 6 3.000 1.654 0.521 0.819 1.000 1.000 CB 0.404 Z: 7 9.045 1.542 0.776 0.666 0.833 0.667 C 1.387 7 residues pruned to eliminate duplicates Z: 10 7.701 1.732 0.629 0.493 0.889 0.556 CA 1.030 10 residues pruned to eliminate duplicates Z: 19 7.333 1.626 0.631 0.363 0.833 0.444 CB 0.906 19 residues pruned to eliminate duplicates Z: 8 4.501 1.484 0.508 0.552 0.714 0.429 CA 1.012 240 residues left after pruning, divided into chains as follows: A: 6 B: 146 C: 19 D: 69 CC for partial structure against native data = 36.95 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.386, Connect. = 0.728 for dens.mod. cycle 1 = 0.300, Contrast = 0.454, Connect. = 0.758 for dens.mod. cycle 2 = 0.300, Contrast = 0.542, Connect. = 0.785 for dens.mod. cycle 3 = 0.300, Contrast = 0.554, Connect. = 0.788 for dens.mod. cycle 4 = 0.300, Contrast = 0.567, Connect. = 0.791 for dens.mod. cycle 5 = 0.300, Contrast = 0.574, Connect. = 0.793 for dens.mod. cycle 6 = 0.300, Contrast = 0.582, Connect. = 0.794 for dens.mod. cycle 7 = 0.300, Contrast = 0.587, Connect. = 0.796 for dens.mod. cycle 8 = 0.300, Contrast = 0.592, Connect. = 0.796 for dens.mod. cycle 9 = 0.300, Contrast = 0.595, Connect. = 0.797 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1986 peaks > 0.5 sigma used to seed fragment search Space for about 314 unique residues taking solvent into account 385 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 31 31.592 2.135 0.866 0.447 0.967 0.500 CB 1.581 B: 37 17.771 1.970 0.745 0.347 0.861 0.528 CB 1.181 C: 14 7.347 1.791 0.508 0.382 0.846 0.385 CB 1.011 D: 20 17.831 2.156 0.769 0.469 0.842 0.579 CA 1.315 20 residues pruned to eliminate duplicates E: 39 20.301 2.068 0.585 0.374 0.895 0.526 CB 1.285 14 residues pruned to eliminate duplicates F: 10 17.986 2.083 0.847 0.585 1.000 0.556 CB 1.437 G: 28 22.920 2.079 0.741 0.425 0.815 0.556 CB 1.616 28 residues pruned to eliminate duplicates H: 44 29.700 2.214 0.776 0.354 0.930 0.651 CB 1.449 15 residues pruned to eliminate duplicates I: 11 17.840 2.115 0.996 0.617 1.000 0.600 CB 1.196 10 residues pruned to eliminate duplicates J: 71 35.798 2.216 0.733 0.354 0.914 0.614 CB 1.427 40 residues pruned to eliminate duplicates K: 20 19.506 2.055 0.625 0.428 0.947 0.632 CB 1.525 20 residues pruned to eliminate duplicates L: 32 31.222 2.130 0.833 0.447 0.968 0.645 CB 1.567 31 residues pruned to eliminate duplicates M: 20 26.230 2.294 1.005 0.525 0.842 0.579 CB 1.515 9 residues pruned to eliminate duplicates N: 8 11.012 1.912 0.819 0.768 0.857 0.714 CB 1.101 O: 8 9.331 1.946 1.144 0.452 0.857 0.714 CB 1.036 8 residues pruned to eliminate duplicates P: 20 15.771 1.965 0.756 0.521 0.842 0.684 CB 1.219 8 residues pruned to eliminate duplicates Q: 57 28.531 2.065 0.690 0.353 0.893 0.554 CB 1.434 41 residues pruned to eliminate duplicates R: 96 44.556 2.205 0.813 0.379 0.895 0.526 CB 1.453 81 residues pruned to eliminate duplicates S: 40 20.467 2.042 0.490 0.380 0.949 0.641 CB 1.290 40 residues pruned to eliminate duplicates T: 36 24.500 2.211 0.670 0.384 0.857 0.543 CB 1.480 36 residues pruned to eliminate duplicates U: 17 13.313 2.065 0.363 0.459 0.875 0.500 CB 1.409 17 residues pruned to eliminate duplicates V: 23 19.389 2.075 0.666 0.400 0.909 0.545 CB 1.462 23 residues pruned to eliminate duplicates W: 20 19.896 2.123 0.580 0.463 0.947 0.632 CB 1.493 20 residues pruned to eliminate duplicates X: 7 6.438 1.570 0.187 0.736 1.000 0.667 CB 1.141 7 residues pruned to eliminate duplicates Y: 36 25.968 2.097 0.767 0.401 0.886 0.571 CA 1.484 31 residues pruned to eliminate duplicates Z: 56 31.474 2.170 0.722 0.359 0.891 0.600 CB 1.484 69 residues pruned to eliminate duplicates Z: 85 39.278 2.210 0.760 0.377 0.881 0.500 CB 1.426 85 residues pruned to eliminate duplicates Z: 9 11.074 1.932 0.702 0.688 0.875 0.750 CB 1.145 9 residues pruned to eliminate duplicates Z: 23 17.975 2.071 0.596 0.421 0.864 0.591 CB 1.457 23 residues pruned to eliminate duplicates Z: 21 16.712 2.121 0.654 0.479 0.800 0.650 CB 1.360 21 residues pruned to eliminate duplicates Z: 29 26.265 2.237 0.840 0.338 0.929 0.571 CB 1.549 29 residues pruned to eliminate duplicates Z: 25 18.075 2.175 0.692 0.346 0.875 0.542 CB 1.354 25 residues pruned to eliminate duplicates Z: 21 17.754 2.201 0.579 0.287 0.950 0.450 CA 1.529 21 residues pruned to eliminate duplicates Z: 32 35.362 2.151 0.908 0.454 0.968 0.645 CB 1.676 31 residues pruned to eliminate duplicates Z: 109 41.200 2.168 0.743 0.353 0.880 0.519 CB 1.399 109 residues pruned to eliminate duplicates Z: 31 36.618 2.173 0.988 0.452 0.967 0.600 CB 1.680 32 residues pruned to eliminate duplicates Z: 29 14.003 1.798 0.655 0.445 0.821 0.607 CB 1.145 28 residues pruned to eliminate duplicates Z: 8 10.157 1.883 0.551 0.784 0.857 0.571 CB 1.195 8 residues pruned to eliminate duplicates Z: 9 10.273 1.806 0.818 0.538 0.750 0.625 CB 1.420 9 residues pruned to eliminate duplicates Z: 29 15.804 1.996 0.433 0.362 0.929 0.464 CB 1.305 29 residues pruned to eliminate duplicates Z: 10 12.612 2.077 0.780 0.442 0.778 0.667 CB 1.551 10 residues pruned to eliminate duplicates Z: 23 19.089 2.052 0.767 0.567 0.909 0.636 CB 1.157 24 residues pruned to eliminate duplicates Z: 12 7.728 1.754 0.357 0.329 0.909 0.545 CA 1.299 12 residues pruned to eliminate duplicates Z: 9 8.311 1.838 0.710 0.418 0.750 0.375 CB 1.357 Z: 24 19.123 2.136 0.724 0.387 0.913 0.478 CB 1.337 24 residues pruned to eliminate duplicates Z: 38 35.050 2.144 0.894 0.492 0.892 0.676 CB 1.604 38 residues pruned to eliminate duplicates Z: 26 11.848 1.838 0.449 0.366 0.880 0.440 CB 1.167 26 residues pruned to eliminate duplicates Z: 12 14.791 1.934 0.594 0.560 1.000 0.727 CB 1.366 Z: 27 20.465 2.125 0.806 0.448 0.808 0.615 CB 1.365 27 residues pruned to eliminate duplicates Z: 40 20.311 2.049 0.646 0.356 0.846 0.538 CB 1.331 40 residues pruned to eliminate duplicates Z: 57 31.085 2.149 0.826 0.338 0.875 0.482 CB 1.443 57 residues pruned to eliminate duplicates Z: 28 16.789 2.071 0.450 0.372 0.889 0.667 CB 1.389 28 residues pruned to eliminate duplicates Z: 12 10.997 1.857 0.750 0.443 0.818 0.455 CB 1.324 12 residues pruned to eliminate duplicates Z: 78 40.505 2.218 0.765 0.389 0.896 0.597 CB 1.481 78 residues pruned to eliminate duplicates Z: 31 18.515 2.045 0.792 0.384 0.833 0.500 CB 1.252 31 residues pruned to eliminate duplicates Z: 29 21.964 2.157 0.684 0.348 0.893 0.643 CB 1.509 29 residues pruned to eliminate duplicates Z: 8 7.885 1.789 0.164 0.559 1.000 0.714 CB 1.351 8 residues pruned to eliminate duplicates Z: 60 27.289 2.112 0.632 0.342 0.898 0.508 CB 1.363 104 residues pruned to eliminate duplicates Z: 35 26.718 2.181 0.903 0.439 0.824 0.559 CB 1.427 35 residues pruned to eliminate duplicates Z: 29 15.443 2.007 0.695 0.221 0.893 0.500 CB 1.333 29 residues pruned to eliminate duplicates Z: 15 21.053 2.070 0.792 0.483 1.000 0.643 CB 1.543 15 residues pruned to eliminate duplicates Z: 23 18.410 1.978 0.945 0.533 0.864 0.818 CB 1.143 21 residues pruned to eliminate duplicates Z: 10 15.562 1.969 0.621 0.623 1.000 0.667 CB 1.446 10 residues pruned to eliminate duplicates Z: 13 12.733 2.069 0.709 0.477 0.750 0.500 CB 1.419 Z: 31 32.161 2.134 0.845 0.488 1.000 0.633 CB 1.510 30 residues pruned to eliminate duplicates Z: 13 12.593 2.048 0.777 0.392 0.833 0.417 CB 1.345 Z: 50 25.028 2.103 0.588 0.335 0.898 0.551 CB 1.428 50 residues pruned to eliminate duplicates Z: 13 8.003 1.654 1.060 0.440 0.833 0.500 CB 0.865 13 residues pruned to eliminate duplicates Z: 21 19.448 2.051 0.858 0.515 0.800 0.550 CB 1.405 13 residues pruned to eliminate duplicates Z: 15 18.073 1.989 0.745 0.528 1.000 0.643 CB 1.353 15 residues pruned to eliminate duplicates Z: 10 11.545 1.962 0.552 0.467 0.889 0.667 CB 1.471 10 residues pruned to eliminate duplicates Z: 31 33.286 2.185 0.969 0.419 0.900 0.533 CB 1.708 31 residues pruned to eliminate duplicates Z: 20 17.603 2.235 0.594 0.323 0.842 0.579 CB 1.636 20 residues pruned to eliminate duplicates Z: 18 17.202 2.091 0.713 0.412 0.941 0.588 CB 1.357 18 residues pruned to eliminate duplicates Z: 20 21.515 2.040 1.024 0.530 0.842 0.737 CB 1.379 20 residues pruned to eliminate duplicates Z: 12 15.503 1.993 1.094 0.477 0.909 0.636 CB 1.260 12 residues pruned to eliminate duplicates Z: 10 11.039 2.073 0.609 0.630 1.000 0.778 CB 0.976 10 residues pruned to eliminate duplicates Z: 45 27.313 2.123 0.758 0.423 0.886 0.659 CB 1.348 45 residues pruned to eliminate duplicates Z: 42 26.695 2.210 0.789 0.380 0.829 0.561 CB 1.444 42 residues pruned to eliminate duplicates Z: 7 12.123 2.095 0.509 0.834 1.000 0.833 CB 1.174 7 residues pruned to eliminate duplicates Z: 31 30.024 2.117 0.875 0.446 0.967 0.533 CB 1.510 31 residues pruned to eliminate duplicates Z: 31 25.391 2.068 0.897 0.486 0.833 0.633 CB 1.438 31 residues pruned to eliminate duplicates Z: 8 18.042 2.058 0.614 0.801 1.000 0.857 CA 1.579 12 residues pruned to eliminate duplicates Z: 21 19.717 2.018 0.669 0.460 0.950 0.550 CA 1.435 21 residues pruned to eliminate duplicates Z: 58 34.431 2.141 0.772 0.378 0.947 0.561 CB 1.446 58 residues pruned to eliminate duplicates Z: 16 7.457 1.587 0.669 0.199 0.867 0.533 CB 1.200 6 residues pruned to eliminate duplicates Z: 10 7.837 1.648 0.557 0.417 0.889 0.889 CB 1.249 10 residues pruned to eliminate duplicates Z: 22 6.826 1.626 0.501 0.228 0.810 0.429 CB 1.035 Z: 10 11.999 1.856 0.400 0.650 1.000 0.778 CB 1.338 10 residues pruned to eliminate duplicates Z: 12 10.731 1.678 0.539 0.564 1.000 0.818 CB 1.178 12 residues pruned to eliminate duplicates Z: 46 26.373 2.087 0.808 0.377 0.867 0.600 CB 1.370 78 residues pruned to eliminate duplicates Z: 10 14.636 1.895 0.713 0.572 0.889 0.667 CB 1.578 10 residues pruned to eliminate duplicates Z: 9 15.512 1.963 0.661 0.737 0.875 0.750 CA 1.555 9 residues pruned to eliminate duplicates Z: 6 6.097 1.731 1.005 0.299 0.800 0.400 CA 1.229 6 residues pruned to eliminate duplicates Z: 51 24.662 2.088 0.681 0.379 0.840 0.580 CB 1.346 51 residues pruned to eliminate duplicates Z: 30 23.260 2.231 0.735 0.328 0.862 0.483 CB 1.564 30 residues pruned to eliminate duplicates Z: 6 3.773 1.802 0.625 0.379 0.600 0.600 CB 1.092 Z: 31 31.796 2.168 0.859 0.451 0.933 0.567 CB 1.624 31 residues pruned to eliminate duplicates Z: 59 33.180 2.130 0.719 0.391 0.931 0.586 CB 1.435 59 residues pruned to eliminate duplicates Z: 17 16.745 2.147 0.518 0.493 0.875 0.750 CA 1.479 17 residues pruned to eliminate duplicates Z: 17 20.587 2.194 0.865 0.454 0.938 0.625 CB 1.407 38 residues pruned to eliminate duplicates Z: 43 29.103 2.147 0.840 0.384 0.905 0.595 CB 1.420 43 residues pruned to eliminate duplicates Z: 7 8.062 1.591 0.518 0.698 1.000 0.833 CA 1.137 Z: 34 21.596 2.184 0.559 0.414 0.879 0.697 CB 1.374 34 residues pruned to eliminate duplicates Z: 9 17.875 2.006 0.575 0.831 1.000 1.000 CB 1.503 9 residues pruned to eliminate duplicates Z: 40 27.838 2.125 0.804 0.378 0.897 0.590 CB 1.476 40 residues pruned to eliminate duplicates Z: 8 11.241 1.767 0.721 0.698 0.857 0.857 CB 1.361 8 residues pruned to eliminate duplicates Z: 13 10.710 1.792 0.591 0.387 0.917 0.500 CB 1.333 9 residues pruned to eliminate duplicates Z: 20 16.394 2.144 0.615 0.434 0.842 0.579 CB 1.381 20 residues pruned to eliminate duplicates Z: 6 8.798 1.534 0.678 0.693 1.000 0.800 CB 1.281 6 residues pruned to eliminate duplicates Z: 26 22.342 2.198 0.822 0.452 0.800 0.560 CB 1.465 26 residues pruned to eliminate duplicates Z: 10 9.078 1.594 0.361 0.658 1.000 0.667 CA 1.204 7 residues pruned to eliminate duplicates Z: 16 13.594 2.068 0.370 0.411 0.933 0.667 CB 1.458 16 residues pruned to eliminate duplicates Z: 70 28.609 2.086 0.690 0.415 0.855 0.507 CB 1.248 70 residues pruned to eliminate duplicates Z: 40 15.832 1.928 0.713 0.320 0.769 0.436 CB 1.218 40 residues pruned to eliminate duplicates Z: 46 34.661 2.108 0.892 0.436 0.933 0.622 CB 1.482 46 residues pruned to eliminate duplicates Z: 9 9.416 1.905 0.922 0.488 0.875 0.500 CB 1.052 9 residues pruned to eliminate duplicates Z: 27 30.121 2.184 0.798 0.470 0.962 0.615 CB 1.613 27 residues pruned to eliminate duplicates Z: 58 29.283 2.150 0.684 0.370 0.877 0.474 CB 1.403 58 residues pruned to eliminate duplicates Z: 36 27.660 2.137 0.918 0.396 0.886 0.514 CB 1.437 36 residues pruned to eliminate duplicates Z: 9 13.007 1.841 0.694 0.672 0.875 0.875 CA 1.437 9 residues pruned to eliminate duplicates Z: 8 10.300 1.903 0.675 0.560 0.857 0.857 CB 1.344 8 residues pruned to eliminate duplicates Z: 41 25.189 2.124 0.824 0.375 0.800 0.525 CB 1.468 41 residues pruned to eliminate duplicates Z: 15 9.308 1.638 0.659 0.423 0.929 0.571 CB 1.068 15 residues pruned to eliminate duplicates Z: 11 12.691 1.800 0.502 0.656 1.000 0.800 CB 1.283 11 residues pruned to eliminate duplicates Z: 63 26.064 2.044 0.733 0.352 0.839 0.468 CB 1.307 63 residues pruned to eliminate duplicates Z: 8 9.695 1.734 0.565 0.689 1.000 0.857 CB 1.135 6 residues pruned to eliminate duplicates Z: 33 21.625 2.078 0.679 0.345 0.969 0.531 CB 1.339 33 residues pruned to eliminate duplicates Z: 13 12.129 2.080 0.825 0.389 0.833 0.500 CB 1.245 13 residues pruned to eliminate duplicates Z: 16 19.672 2.059 0.750 0.647 0.800 0.667 CB 1.536 16 residues pruned to eliminate duplicates Z: 61 28.341 2.064 0.688 0.336 0.900 0.517 CB 1.395 61 residues pruned to eliminate duplicates Z: 20 14.956 2.039 0.710 0.370 0.842 0.632 CB 1.343 20 residues pruned to eliminate duplicates Z: 8 15.891 1.962 0.684 0.775 1.000 0.857 CA 1.427 8 residues pruned to eliminate duplicates Z: 24 23.807 2.119 0.913 0.512 0.913 0.652 CB 1.326 17 residues pruned to eliminate duplicates Z: 39 27.002 2.188 0.769 0.398 0.842 0.658 CB 1.497 39 residues pruned to eliminate duplicates Z: 19 16.777 2.089 0.541 0.391 0.944 0.722 CB 1.459 19 residues pruned to eliminate duplicates Z: 46 27.835 2.182 0.743 0.402 0.889 0.622 CB 1.360 46 residues pruned to eliminate duplicates Z: 19 9.833 1.860 1.059 0.321 0.889 0.556 CB 0.829 19 residues pruned to eliminate duplicates Z: 19 23.053 2.090 0.755 0.500 0.944 0.667 CB 1.569 20 residues pruned to eliminate duplicates Z: 26 15.619 2.039 0.545 0.402 0.880 0.520 CB 1.249 30 residues pruned to eliminate duplicates Z: 14 7.742 1.837 0.782 0.431 0.692 0.385 CB 1.018 14 residues pruned to eliminate duplicates Z: 19 15.438 1.887 0.760 0.403 0.889 0.667 CB 1.366 19 residues pruned to eliminate duplicates Z: 29 17.051 2.090 0.321 0.374 0.929 0.750 CB 1.438 29 residues pruned to eliminate duplicates Z: 8 10.143 1.829 0.630 0.629 0.857 0.571 CB 1.329 8 residues pruned to eliminate duplicates Z: 10 4.419 1.652 0.548 0.289 0.667 0.333 CB 1.095 10 residues pruned to eliminate duplicates Z: 14 9.333 1.882 0.767 0.319 0.769 0.769 CB 1.236 14 residues pruned to eliminate duplicates Z: 9 13.406 1.853 0.837 0.659 0.875 0.875 CB 1.374 9 residues pruned to eliminate duplicates Z: 105 47.839 2.204 0.790 0.369 0.904 0.548 CB 1.515 105 residues pruned to eliminate duplicates Z: 22 13.056 1.943 0.414 0.358 0.905 0.619 CB 1.335 22 residues pruned to eliminate duplicates Z: 13 13.973 2.108 0.735 0.355 0.917 0.500 CB 1.407 13 residues pruned to eliminate duplicates Z: 20 21.915 2.199 0.799 0.425 0.895 0.474 CB 1.537 55 residues pruned to eliminate duplicates Z: 31 12.543 1.949 0.431 0.296 0.833 0.500 CB 1.239 31 residues pruned to eliminate duplicates Z: 18 15.422 1.988 0.751 0.534 0.941 0.588 CB 1.105 18 residues pruned to eliminate duplicates Z: 10 6.578 2.086 0.821 0.258 0.667 0.444 CA 1.141 10 residues pruned to eliminate duplicates Z: 15 7.066 1.712 0.525 0.305 0.786 0.571 CB 1.143 Z: 9 8.091 1.731 0.397 0.647 0.875 0.750 CB 1.178 9 residues pruned to eliminate duplicates Z: 6 3.975 1.548 0.389 0.530 1.000 0.400 CB 0.802 6 residues pruned to eliminate duplicates Z: 7 3.358 1.381 0.372 0.573 0.833 0.667 CB 0.809 Z: 8 5.767 2.034 0.044 0.476 0.857 0.714 CB 1.227 Z: 27 14.678 1.927 0.839 0.413 0.769 0.538 CB 1.156 27 residues pruned to eliminate duplicates Z: 7 9.160 1.701 0.734 0.502 1.000 0.500 C 1.266 8 residues pruned to eliminate duplicates Z: 6 5.112 1.564 0.582 0.669 0.800 0.800 N 0.988 Z: 29 15.336 2.048 0.351 0.347 0.821 0.714 CB 1.505 29 residues pruned to eliminate duplicates Z: 19 12.793 1.789 0.706 0.359 0.889 0.556 CB 1.295 8 residues pruned to eliminate duplicates Z: 30 17.047 1.906 0.751 0.349 0.931 0.483 CB 1.201 49 residues pruned to eliminate duplicates Z: 31 11.927 1.887 0.412 0.307 0.833 0.433 CB 1.215 31 residues pruned to eliminate duplicates Z: 6 2.762 1.324 -0.098 0.660 1.000 0.800 N 0.891 Z: 30 29.715 2.161 0.825 0.455 0.931 0.586 CB 1.574 30 residues pruned to eliminate duplicates Z: 30 17.124 2.046 0.425 0.349 0.931 0.690 CB 1.380 30 residues pruned to eliminate duplicates Z: 9 11.629 1.786 0.782 0.635 0.875 0.750 CB 1.301 9 residues pruned to eliminate duplicates Z: 11 5.686 1.692 0.287 0.401 0.900 0.600 CB 1.018 11 residues pruned to eliminate duplicates Z: 19 23.995 2.099 0.806 0.514 0.944 0.722 CB 1.558 19 residues pruned to eliminate duplicates Z: 26 20.554 2.123 0.919 0.324 0.880 0.680 CB 1.392 26 residues pruned to eliminate duplicates Z: 19 14.758 2.122 0.272 0.473 0.944 0.611 CB 1.403 19 residues pruned to eliminate duplicates Z: 6 10.920 2.032 1.207 0.519 0.800 0.800 CA 1.335 6 residues pruned to eliminate duplicates Z: 10 4.315 1.559 0.291 0.348 0.667 0.444 CB 1.264 10 residues pruned to eliminate duplicates Z: 37 17.360 1.954 0.758 0.359 0.806 0.556 CB 1.218 37 residues pruned to eliminate duplicates Z: 21 22.559 1.950 0.866 0.528 0.950 0.600 CB 1.419 21 residues pruned to eliminate duplicates Z: 32 34.539 2.124 0.910 0.473 0.935 0.645 CB 1.681 32 residues pruned to eliminate duplicates Z: 62 27.427 2.093 0.673 0.326 0.902 0.508 CB 1.347 62 residues pruned to eliminate duplicates Z: 28 17.152 2.013 0.656 0.443 0.778 0.444 CB 1.350 15 residues pruned to eliminate duplicates Z: 6 6.447 1.511 0.824 0.719 1.000 0.600 CB 0.859 Z: 20 16.266 2.102 0.621 0.488 0.895 0.632 CB 1.239 20 residues pruned to eliminate duplicates Z: 8 3.478 1.435 0.676 0.382 0.714 0.571 CB 0.868 Z: 9 5.716 1.717 0.237 0.353 1.000 0.875 CB 1.115 Z: 23 12.178 1.803 0.571 0.436 0.773 0.545 CB 1.267 20 residues pruned to eliminate duplicates Z: 17 12.046 2.117 0.645 0.428 0.812 0.625 CB 1.148 17 residues pruned to eliminate duplicates Z: 20 26.650 2.311 1.053 0.493 0.842 0.579 CB 1.542 28 residues pruned to eliminate duplicates Z: 40 29.373 2.108 0.874 0.356 0.923 0.513 CB 1.508 68 residues pruned to eliminate duplicates Z: 70 28.351 2.068 0.609 0.298 0.913 0.420 CB 1.409 70 residues pruned to eliminate duplicates Z: 80 36.294 2.169 0.739 0.383 0.848 0.519 CB 1.446 74 residues pruned to eliminate duplicates Z: 20 19.191 1.993 0.770 0.425 0.947 0.789 CB 1.424 20 residues pruned to eliminate duplicates Z: 21 15.462 1.943 0.645 0.430 0.850 0.550 CB 1.369 Z: 13 17.356 1.766 0.943 0.550 0.917 0.750 CA 1.516 13 residues pruned to eliminate duplicates Z: 51 25.253 2.114 0.622 0.364 0.900 0.560 CB 1.340 72 residues pruned to eliminate duplicates Z: 13 17.220 2.186 0.840 0.531 0.917 0.583 CA 1.307 13 residues pruned to eliminate duplicates Z: 39 28.091 2.212 0.836 0.368 0.895 0.632 CB 1.444 39 residues pruned to eliminate duplicates Z: 10 12.271 1.913 0.783 0.554 0.889 0.667 CB 1.280 10 residues pruned to eliminate duplicates Z: 26 21.176 2.232 0.646 0.376 0.840 0.600 CB 1.566 26 residues pruned to eliminate duplicates Z: 31 30.856 2.092 0.898 0.469 0.933 0.633 CB 1.570 31 residues pruned to eliminate duplicates Z: 18 29.352 2.193 0.896 0.533 1.000 0.706 CB 1.658 19 residues pruned to eliminate duplicates Z: 12 9.924 1.903 0.602 0.554 0.818 0.455 CB 1.138 12 residues pruned to eliminate duplicates Z: 38 18.958 1.979 0.547 0.352 0.865 0.622 CB 1.381 38 residues pruned to eliminate duplicates Z: 45 27.685 2.131 0.761 0.383 0.864 0.568 CB 1.459 45 residues pruned to eliminate duplicates Z: 13 6.541 1.731 0.029 0.414 0.917 0.750 CB 1.265 Z: 22 19.290 1.999 0.791 0.522 0.905 0.619 CB 1.271 20 residues pruned to eliminate duplicates Z: 13 12.394 1.965 0.526 0.405 0.917 0.583 CB 1.438 13 residues pruned to eliminate duplicates Z: 6 7.740 1.665 0.565 0.845 0.800 0.800 N 1.234 7 residues pruned to eliminate duplicates Z: 38 18.151 2.070 0.686 0.293 0.865 0.541 CB 1.248 38 residues pruned to eliminate duplicates 7 1.935 1.253 0.334 0.245 0.833 0.500 CB 0.761 ? Z: 12 12.916 2.065 0.662 0.414 0.818 0.545 CB 1.518 12 residues pruned to eliminate duplicates Z: 12 18.044 2.020 0.816 0.604 1.000 0.818 CB 1.344 12 residues pruned to eliminate duplicates Z: 21 20.437 2.010 0.782 0.411 0.950 0.700 CB 1.473 21 residues pruned to eliminate duplicates Z: 35 20.390 2.119 0.746 0.284 0.794 0.529 CB 1.518 35 residues pruned to eliminate duplicates Z: 17 15.434 1.815 0.609 0.455 1.000 0.812 CB 1.383 17 residues pruned to eliminate duplicates Z: 81 33.602 2.041 0.715 0.371 0.938 0.575 CB 1.313 81 residues pruned to eliminate duplicates Z: 15 16.268 2.014 0.600 0.458 1.000 0.786 CB 1.408 15 residues pruned to eliminate duplicates Z: 12 4.156 1.499 0.432 0.266 0.818 0.273 CB 0.932 Z: 22 18.044 1.953 0.959 0.479 0.857 0.619 CB 1.226 22 residues pruned to eliminate duplicates Z: 18 8.914 1.712 0.396 0.226 0.882 0.471 CB 1.412 18 residues pruned to eliminate duplicates Z: 16 10.086 2.079 0.464 0.366 0.800 0.533 CA 1.235 16 residues pruned to eliminate duplicates Z: 23 23.583 2.156 0.925 0.414 0.864 0.545 CB 1.534 23 residues pruned to eliminate duplicates Z: 10 3.631 1.569 0.456 0.297 0.889 0.444 CB 0.748 9 residues pruned to eliminate duplicates Z: 19 21.651 2.028 0.772 0.543 0.944 0.667 CB 1.441 19 residues pruned to eliminate duplicates Z: 6 19.938 2.252 0.728 0.828 1.000 0.800 CA 1.725 8 residues pruned to eliminate duplicates Z: 20 25.613 2.162 0.894 0.451 1.000 0.632 CB 1.508 20 residues pruned to eliminate duplicates Z: 24 18.204 2.006 0.677 0.373 0.957 0.609 CB 1.351 24 residues pruned to eliminate duplicates Z: 11 8.885 2.252 0.549 0.332 0.700 0.700 CB 1.382 Z: 6 5.728 1.467 0.642 0.738 0.800 0.800 CA 1.074 Z: 8 8.413 2.108 0.686 0.442 0.857 0.571 CB 1.109 8 residues pruned to eliminate duplicates Z: 18 11.305 1.853 0.646 0.367 0.941 0.647 CB 1.101 9 residues pruned to eliminate duplicates Z: 27 16.677 1.878 0.756 0.324 0.885 0.462 CB 1.361 39 residues pruned to eliminate duplicates Z: 54 31.734 2.075 0.844 0.407 0.887 0.585 CB 1.416 54 residues pruned to eliminate duplicates Z: 16 9.559 1.920 0.660 0.415 0.867 0.733 CB 0.976 16 residues pruned to eliminate duplicates Z: 6 3.357 1.430 0.056 0.649 0.800 0.600 C 1.082 Z: 6 14.380 2.383 0.863 0.439 1.000 0.800 CA 1.542 6 residues pruned to eliminate duplicates Z: 8 16.049 1.769 1.356 0.766 0.857 0.714 CA 1.341 8 residues pruned to eliminate duplicates Z: 7 6.947 1.491 0.432 0.561 1.000 0.667 N 1.252 7 residues pruned to eliminate duplicates Z: 20 15.516 2.086 0.751 0.414 0.789 0.579 CA 1.350 20 residues pruned to eliminate duplicates Z: 27 13.668 1.950 0.522 0.294 0.923 0.654 CB 1.232 27 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 5.676 1.783 0.472 0.433 0.875 0.625 CB 0.937 9 residues pruned to eliminate duplicates Z: 12 17.373 2.158 0.590 0.544 1.000 0.727 CB 1.462 12 residues pruned to eliminate duplicates Z: 9 18.477 2.174 0.754 0.638 0.875 0.625 CB 1.720 9 residues pruned to eliminate duplicates Z: 6 6.772 1.799 1.033 0.295 0.800 0.400 CB 1.302 6 residues pruned to eliminate duplicates Z: 30 35.895 2.202 0.882 0.488 0.966 0.586 CB 1.687 31 residues pruned to eliminate duplicates Z: 6 6.088 1.522 0.712 0.459 1.000 0.600 CA 1.089 6 residues pruned to eliminate duplicates Z: 24 23.614 2.026 0.818 0.416 0.957 0.565 CB 1.526 24 residues pruned to eliminate duplicates Z: 23 21.936 2.115 0.701 0.428 0.955 0.591 CB 1.468 22 residues pruned to eliminate duplicates Z: 6 7.187 1.803 0.389 0.451 1.000 0.600 CA 1.350 6 residues pruned to eliminate duplicates Z: 32 31.964 2.131 0.950 0.444 0.903 0.613 CB 1.620 32 residues pruned to eliminate duplicates Z: 7 2.793 1.487 0.206 0.378 0.667 0.333 CA 1.086 7 residues pruned to eliminate duplicates Z: 46 28.057 2.056 0.730 0.396 0.933 0.533 CB 1.406 46 residues pruned to eliminate duplicates Z: 30 33.021 2.191 0.853 0.490 0.931 0.586 CB 1.639 30 residues pruned to eliminate duplicates Z: 31 32.810 2.157 0.924 0.472 0.933 0.467 CB 1.591 32 residues pruned to eliminate duplicates Z: 8 8.400 1.819 0.736 0.520 0.857 0.571 CA 1.151 8 residues pruned to eliminate duplicates Z: 38 35.986 2.148 1.011 0.478 0.892 0.622 CB 1.570 38 residues pruned to eliminate duplicates Z: 32 33.077 2.148 0.936 0.449 0.968 0.548 CB 1.556 32 residues pruned to eliminate duplicates Z: 32 31.595 2.142 0.811 0.431 0.968 0.516 CB 1.624 32 residues pruned to eliminate duplicates Z: 6 7.073 1.795 0.606 0.341 1.000 0.200 CA 1.305 6 residues pruned to eliminate duplicates Z: 31 26.686 2.133 0.789 0.401 0.933 0.500 CB 1.519 31 residues pruned to eliminate duplicates Z: 31 27.833 2.150 0.785 0.435 0.933 0.633 CB 1.517 31 residues pruned to eliminate duplicates Z: 37 34.235 2.155 0.836 0.460 0.944 0.528 CB 1.591 37 residues pruned to eliminate duplicates Z: 7 2.771 1.257 0.945 0.355 0.667 0.667 CB 0.812 7 residues pruned to eliminate duplicates Z: 7 7.835 1.865 0.718 0.542 0.833 0.667 CA 1.149 7 residues pruned to eliminate duplicates Z: 41 22.047 2.090 0.693 0.334 0.825 0.525 CB 1.433 41 residues pruned to eliminate duplicates Z: 10 9.076 1.880 0.547 0.404 0.889 0.556 CA 1.295 10 residues pruned to eliminate duplicates Z: 39 25.599 2.222 0.686 0.334 0.842 0.500 CB 1.578 39 residues pruned to eliminate duplicates Z: 75 36.481 2.179 0.736 0.332 0.919 0.486 CB 1.467 75 residues pruned to eliminate duplicates Z: 48 35.437 2.200 0.795 0.363 0.979 0.553 CB 1.549 61 residues pruned to eliminate duplicates Z: 7 5.729 1.725 0.207 0.448 1.000 0.667 CA 1.185 7 residues pruned to eliminate duplicates Z: 62 31.839 2.177 0.750 0.342 0.869 0.541 CB 1.462 62 residues pruned to eliminate duplicates Z: 38 25.003 2.163 0.758 0.337 0.865 0.568 CB 1.493 38 residues pruned to eliminate duplicates Z: 64 34.067 2.124 0.783 0.388 0.873 0.556 CB 1.462 64 residues pruned to eliminate duplicates Z: 20 20.135 2.307 0.629 0.283 0.947 0.579 CB 1.658 20 residues pruned to eliminate duplicates Z: 81 39.235 2.184 0.729 0.366 0.938 0.562 CB 1.431 81 residues pruned to eliminate duplicates Z: 77 35.903 2.152 0.762 0.370 0.868 0.566 CB 1.437 77 residues pruned to eliminate duplicates Z: 42 27.479 2.145 0.828 0.399 0.829 0.537 CB 1.468 42 residues pruned to eliminate duplicates Z: 34 21.793 2.110 0.691 0.335 0.848 0.485 CB 1.501 34 residues pruned to eliminate duplicates Z: 40 29.771 2.197 0.753 0.385 0.872 0.615 CB 1.605 40 residues pruned to eliminate duplicates Z: 43 16.942 1.985 0.520 0.287 0.833 0.500 CB 1.320 43 residues pruned to eliminate duplicates Z: 35 20.623 2.115 0.548 0.320 0.912 0.471 CB 1.446 35 residues pruned to eliminate duplicates Z: 39 24.298 2.157 0.733 0.392 0.842 0.684 CB 1.404 39 residues pruned to eliminate duplicates Z: 42 25.125 2.228 0.672 0.367 0.829 0.561 CB 1.465 42 residues pruned to eliminate duplicates Z: 31 22.474 2.126 0.751 0.381 0.833 0.667 CB 1.501 31 residues pruned to eliminate duplicates Z: 67 40.193 2.164 0.796 0.375 0.939 0.591 CB 1.548 67 residues pruned to eliminate duplicates Z: 31 23.204 2.164 0.748 0.348 0.833 0.600 CB 1.584 31 residues pruned to eliminate duplicates Z: 26 21.423 2.261 0.749 0.289 0.880 0.560 CB 1.560 26 residues pruned to eliminate duplicates Z: 41 27.358 2.120 0.915 0.384 0.825 0.725 CB 1.460 41 residues pruned to eliminate duplicates Z: 33 23.732 2.228 0.686 0.371 0.812 0.625 CB 1.578 33 residues pruned to eliminate duplicates Z: 42 24.330 2.126 0.723 0.333 0.829 0.610 CB 1.502 42 residues pruned to eliminate duplicates Z: 57 34.789 2.170 0.750 0.373 0.911 0.536 CB 1.540 58 residues pruned to eliminate duplicates Z: 7 9.264 1.667 1.018 0.540 0.833 0.667 CA 1.297 7 residues pruned to eliminate duplicates Z: 40 27.900 2.083 0.775 0.411 0.872 0.538 CB 1.521 40 residues pruned to eliminate duplicates Z: 14 12.553 2.105 0.890 0.448 0.769 0.692 CB 1.200 14 residues pruned to eliminate duplicates Z: 20 17.310 2.149 0.989 0.444 0.737 0.684 CB 1.336 20 residues pruned to eliminate duplicates Z: 44 28.400 2.224 0.764 0.407 0.860 0.581 CB 1.414 44 residues pruned to eliminate duplicates Z: 79 44.455 2.188 0.825 0.420 0.949 0.667 CB 1.444 79 residues pruned to eliminate duplicates Z: 78 43.220 2.201 0.806 0.447 0.870 0.649 CB 1.503 78 residues pruned to eliminate duplicates Z: 45 24.113 2.152 0.671 0.388 0.818 0.545 CB 1.392 45 residues pruned to eliminate duplicates Z: 80 44.226 2.201 0.859 0.420 0.886 0.582 CB 1.491 80 residues pruned to eliminate duplicates Z: 17 13.350 2.045 0.925 0.493 0.812 0.562 CB 1.051 17 residues pruned to eliminate duplicates Z: 81 41.891 2.244 0.729 0.387 0.913 0.562 CB 1.491 81 residues pruned to eliminate duplicates Z: 100 43.086 2.149 0.805 0.367 0.929 0.545 CB 1.386 100 residues pruned to eliminate duplicates Z: 47 27.326 2.193 0.717 0.383 0.870 0.630 CB 1.393 47 residues pruned to eliminate duplicates Z: 42 26.199 2.202 0.697 0.393 0.878 0.585 CB 1.397 42 residues pruned to eliminate duplicates Z: 46 25.829 2.170 0.882 0.362 0.911 0.533 CB 1.200 46 residues pruned to eliminate duplicates Z: 41 28.741 2.227 0.748 0.373 0.925 0.550 CB 1.445 41 residues pruned to eliminate duplicates Z: 9 5.408 1.917 0.384 0.113 0.875 0.500 CA 1.343 9 residues pruned to eliminate duplicates Z: 46 30.186 2.199 0.763 0.404 0.889 0.622 CB 1.445 46 residues pruned to eliminate duplicates Z: 56 29.479 2.145 0.718 0.376 0.891 0.527 CB 1.382 56 residues pruned to eliminate duplicates Z: 93 41.011 2.183 0.762 0.381 0.902 0.543 CB 1.398 93 residues pruned to eliminate duplicates Z: 41 29.818 2.236 0.763 0.360 0.950 0.550 CB 1.465 41 residues pruned to eliminate duplicates Z: 58 36.987 2.218 0.806 0.410 0.930 0.526 CB 1.445 58 residues pruned to eliminate duplicates Z: 46 26.436 2.189 0.818 0.340 0.889 0.511 CB 1.326 46 residues pruned to eliminate duplicates Z: 50 32.377 2.217 0.730 0.396 0.918 0.571 CB 1.465 50 residues pruned to eliminate duplicates Z: 50 33.940 2.201 0.823 0.403 0.918 0.592 CB 1.458 50 residues pruned to eliminate duplicates Z: 34 22.152 2.182 0.657 0.302 0.909 0.485 CB 1.464 34 residues pruned to eliminate duplicates Z: 68 33.918 2.161 0.714 0.378 0.910 0.522 CB 1.400 68 residues pruned to eliminate duplicates Z: 44 29.791 2.233 0.811 0.342 0.930 0.605 CB 1.434 44 residues pruned to eliminate duplicates Z: 43 27.445 2.222 0.692 0.344 0.905 0.524 CB 1.475 43 residues pruned to eliminate duplicates Z: 94 39.800 2.165 0.784 0.362 0.882 0.548 CB 1.406 94 residues pruned to eliminate duplicates Z: 59 28.207 2.153 0.703 0.342 0.862 0.534 CB 1.392 59 residues pruned to eliminate duplicates Z: 41 28.606 2.252 0.725 0.360 0.925 0.675 CB 1.464 41 residues pruned to eliminate duplicates Z: 54 33.624 2.211 0.791 0.396 0.906 0.585 CB 1.437 54 residues pruned to eliminate duplicates Z: 47 29.713 2.169 0.724 0.351 0.913 0.543 CB 1.508 47 residues pruned to eliminate duplicates Z: 82 37.150 2.207 0.728 0.334 0.889 0.580 CB 1.461 82 residues pruned to eliminate duplicates Z: 33 22.081 2.191 0.669 0.301 0.938 0.438 CB 1.421 33 residues pruned to eliminate duplicates Z: 45 30.114 2.218 0.877 0.371 0.886 0.591 CB 1.413 45 residues pruned to eliminate duplicates Z: 110 44.986 2.171 0.781 0.381 0.881 0.541 CB 1.436 110 residues pruned to eliminate duplicates Z: 74 31.240 2.094 0.664 0.368 0.877 0.493 CB 1.379 74 residues pruned to eliminate duplicates Z: 69 31.993 2.127 0.688 0.354 0.941 0.515 CB 1.346 69 residues pruned to eliminate duplicates Z: 68 34.171 2.121 0.787 0.363 0.940 0.522 CB 1.358 68 residues pruned to eliminate duplicates Z: 70 34.073 2.146 0.755 0.374 0.942 0.580 CB 1.323 70 residues pruned to eliminate duplicates Z: 32 22.679 2.195 0.837 0.297 0.871 0.548 CB 1.454 32 residues pruned to eliminate duplicates Z: 59 30.944 2.138 0.728 0.349 0.914 0.500 CB 1.419 59 residues pruned to eliminate duplicates Z: 34 21.821 2.196 0.761 0.272 0.848 0.455 CB 1.499 34 residues pruned to eliminate duplicates Z: 59 29.915 2.148 0.774 0.340 0.914 0.552 CB 1.342 59 residues pruned to eliminate duplicates Z: 34 24.723 2.206 0.860 0.299 0.879 0.606 CB 1.494 34 residues pruned to eliminate duplicates Z: 70 32.127 2.103 0.718 0.357 0.942 0.507 CB 1.327 70 residues pruned to eliminate duplicates Z: 85 39.352 2.201 0.773 0.352 0.917 0.560 CB 1.408 85 residues pruned to eliminate duplicates Z: 63 35.349 2.208 0.827 0.313 0.903 0.565 CB 1.516 63 residues pruned to eliminate duplicates Z: 56 30.865 2.149 0.744 0.367 0.891 0.527 CB 1.437 56 residues pruned to eliminate duplicates Z: 67 34.738 2.179 0.724 0.394 0.909 0.500 CB 1.401 67 residues pruned to eliminate duplicates Z: 49 27.316 2.168 0.648 0.376 0.875 0.479 CB 1.439 49 residues pruned to eliminate duplicates Z: 59 31.023 2.208 0.725 0.371 0.862 0.534 CB 1.424 59 residues pruned to eliminate duplicates Z: 59 32.364 2.138 0.701 0.371 0.966 0.534 CB 1.389 59 residues pruned to eliminate duplicates Z: 69 33.842 2.137 0.665 0.365 0.971 0.500 CB 1.374 69 residues pruned to eliminate duplicates Z: 59 26.721 2.069 0.598 0.316 0.966 0.500 CB 1.347 59 residues pruned to eliminate duplicates Z: 21 25.958 2.126 0.856 0.472 0.950 0.400 CB 1.594 7 residues pruned to eliminate duplicates Z: 6 11.775 1.734 0.952 0.749 1.000 0.600 CA 1.246 6 residues pruned to eliminate duplicates Z: 21 14.409 2.054 0.733 0.357 0.800 0.450 CB 1.320 21 residues pruned to eliminate duplicates Z: 25 16.697 2.028 0.573 0.407 0.917 0.458 CB 1.286 25 residues pruned to eliminate duplicates Z: 6 3.244 1.506 0.247 0.409 0.800 0.600 CA 1.062 6 residues pruned to eliminate duplicates Z: 56 29.453 2.190 0.673 0.363 0.909 0.545 CB 1.382 56 residues pruned to eliminate duplicates Z: 76 31.402 2.124 0.651 0.365 0.880 0.520 CB 1.358 76 residues pruned to eliminate duplicates Z: 68 30.904 2.133 0.732 0.369 0.881 0.493 CB 1.336 68 residues pruned to eliminate duplicates Z: 28 18.386 2.107 0.824 0.406 0.815 0.444 CB 1.248 28 residues pruned to eliminate duplicates Z: 59 32.532 2.222 0.753 0.354 0.914 0.517 CB 1.405 59 residues pruned to eliminate duplicates Z: 17 12.305 2.119 0.621 0.378 0.750 0.500 CB 1.360 17 residues pruned to eliminate duplicates Z: 31 15.322 1.994 0.738 0.346 0.833 0.433 CB 1.144 31 residues pruned to eliminate duplicates Z: 36 20.238 2.048 0.645 0.404 0.943 0.571 CB 1.191 36 residues pruned to eliminate duplicates Z: 37 18.462 2.042 0.693 0.351 0.833 0.500 CB 1.255 37 residues pruned to eliminate duplicates Z: 6 3.493 1.363 0.749 0.181 1.000 0.400 C 0.961 6 residues pruned to eliminate duplicates Z: 31 17.699 2.067 0.694 0.319 0.900 0.400 CB 1.252 31 residues pruned to eliminate duplicates Z: 6 2.775 1.644 0.642 0.253 0.800 0.400 CA 0.763 6 residues pruned to eliminate duplicates Z: 13 14.914 2.097 0.868 0.467 0.833 0.667 CB 1.363 13 residues pruned to eliminate duplicates Z: 22 16.078 1.931 0.697 0.550 0.857 0.619 CB 1.190 22 residues pruned to eliminate duplicates Z: 12 15.081 2.024 0.957 0.431 0.818 0.818 CB 1.508 12 residues pruned to eliminate duplicates Z: 22 19.042 1.972 0.847 0.569 0.905 0.714 CB 1.179 22 residues pruned to eliminate duplicates Z: 24 18.224 1.994 0.827 0.560 0.913 0.652 CB 1.078 24 residues pruned to eliminate duplicates Z: 25 18.973 1.928 0.820 0.585 0.875 0.708 CB 1.163 24 residues pruned to eliminate duplicates Z: 6 16.345 2.055 1.319 0.520 1.000 0.800 CB 1.504 5 residues pruned to eliminate duplicates Z: 51 25.675 2.132 0.685 0.379 0.880 0.620 CB 1.306 69 residues pruned to eliminate duplicates Z: 47 21.090 2.096 0.655 0.335 0.804 0.565 CB 1.334 47 residues pruned to eliminate duplicates Z: 36 21.930 2.191 0.648 0.383 0.800 0.600 CB 1.453 36 residues pruned to eliminate duplicates Z: 31 22.024 2.226 0.789 0.364 0.833 0.533 CB 1.402 31 residues pruned to eliminate duplicates Z: 38 20.758 2.132 0.658 0.388 0.784 0.568 CB 1.387 38 residues pruned to eliminate duplicates Z: 47 25.082 2.106 0.712 0.340 0.891 0.565 CB 1.371 47 residues pruned to eliminate duplicates Z: 22 24.481 2.294 1.028 0.442 0.810 0.619 CB 1.506 22 residues pruned to eliminate duplicates Z: 25 18.768 2.142 0.449 0.400 0.875 0.583 CB 1.568 25 residues pruned to eliminate duplicates Z: 9 9.510 2.011 0.969 0.528 0.625 0.625 CB 1.321 9 residues pruned to eliminate duplicates Z: 35 18.990 2.045 0.524 0.360 0.912 0.618 CB 1.333 35 residues pruned to eliminate duplicates Z: 41 22.266 2.141 0.617 0.384 0.850 0.575 CB 1.353 41 residues pruned to eliminate duplicates Z: 36 26.043 2.205 0.837 0.417 0.800 0.686 CB 1.481 36 residues pruned to eliminate duplicates Z: 23 18.227 2.182 0.573 0.440 0.773 0.545 CB 1.559 23 residues pruned to eliminate duplicates Z: 34 23.941 2.163 0.891 0.393 0.818 0.515 CB 1.394 34 residues pruned to eliminate duplicates Z: 37 27.591 2.217 0.863 0.429 0.833 0.583 CB 1.439 37 residues pruned to eliminate duplicates Z: 19 14.114 1.996 0.773 0.382 0.778 0.500 CB 1.370 19 residues pruned to eliminate duplicates Z: 36 27.392 2.227 0.928 0.410 0.800 0.543 CB 1.481 36 residues pruned to eliminate duplicates Z: 52 25.713 2.035 0.632 0.414 0.902 0.608 CB 1.314 52 residues pruned to eliminate duplicates Z: 14 7.808 1.890 0.806 0.242 0.692 0.385 CB 1.235 14 residues pruned to eliminate duplicates Z: 27 19.475 1.951 0.820 0.368 0.885 0.538 CB 1.401 27 residues pruned to eliminate duplicates Z: 16 11.786 1.900 0.801 0.367 0.800 0.533 CB 1.281 16 residues pruned to eliminate duplicates Z: 28 21.306 2.082 0.698 0.473 0.852 0.667 CB 1.400 28 residues pruned to eliminate duplicates Z: 30 14.175 1.953 0.702 0.368 0.828 0.655 CB 1.103 30 residues pruned to eliminate duplicates Z: 50 27.275 2.130 0.800 0.407 0.837 0.592 CB 1.338 50 residues pruned to eliminate duplicates Z: 21 19.531 2.052 1.070 0.435 0.800 0.500 CB 1.374 21 residues pruned to eliminate duplicates Z: 34 19.800 2.017 0.910 0.352 0.788 0.576 CB 1.334 34 residues pruned to eliminate duplicates Z: 28 27.920 2.138 1.148 0.470 0.815 0.630 CB 1.480 28 residues pruned to eliminate duplicates Z: 37 15.885 2.051 0.479 0.373 0.778 0.528 CB 1.286 37 residues pruned to eliminate duplicates Z: 42 23.335 2.057 0.838 0.349 0.854 0.585 CB 1.329 42 residues pruned to eliminate duplicates Z: 47 20.121 2.036 0.681 0.309 0.804 0.543 CB 1.332 47 residues pruned to eliminate duplicates Z: 41 19.455 2.034 0.523 0.340 0.875 0.575 CB 1.350 41 residues pruned to eliminate duplicates Z: 69 35.849 2.152 0.743 0.404 0.882 0.574 CB 1.453 69 residues pruned to eliminate duplicates Z: 54 23.618 2.033 0.599 0.362 0.849 0.528 CB 1.364 54 residues pruned to eliminate duplicates Z: 24 11.101 1.944 0.536 0.280 0.826 0.565 CB 1.202 24 residues pruned to eliminate duplicates Z: 48 22.485 2.006 0.636 0.358 0.872 0.596 CB 1.336 48 residues pruned to eliminate duplicates Z: 29 16.138 2.087 0.342 0.329 0.857 0.643 CA 1.532 29 residues pruned to eliminate duplicates Z: 50 26.531 2.080 0.676 0.398 0.878 0.612 CB 1.379 50 residues pruned to eliminate duplicates Z: 36 15.535 2.047 0.436 0.271 0.857 0.600 CB 1.351 36 residues pruned to eliminate duplicates Z: 60 25.411 2.151 0.645 0.349 0.780 0.525 CB 1.412 60 residues pruned to eliminate duplicates Z: 57 26.733 2.086 0.775 0.366 0.839 0.536 CB 1.327 57 residues pruned to eliminate duplicates Z: 48 24.391 2.086 0.660 0.389 0.830 0.617 CB 1.393 48 residues pruned to eliminate duplicates Z: 16 8.624 1.954 0.454 0.163 0.933 0.467 CB 1.266 16 residues pruned to eliminate duplicates Z: 52 24.615 2.060 0.732 0.354 0.843 0.529 CB 1.341 52 residues pruned to eliminate duplicates Z: 44 24.925 2.086 0.591 0.359 0.837 0.651 CB 1.592 44 residues pruned to eliminate duplicates Z: 45 23.862 2.020 0.716 0.366 0.886 0.523 CB 1.352 45 residues pruned to eliminate duplicates Z: 41 24.309 2.065 0.708 0.385 0.925 0.550 CB 1.330 41 residues pruned to eliminate duplicates Z: 21 11.506 2.037 0.296 0.279 0.950 0.600 CB 1.316 21 residues pruned to eliminate duplicates Z: 38 18.560 2.066 0.445 0.365 0.865 0.568 CB 1.367 38 residues pruned to eliminate duplicates Z: 26 13.864 2.058 0.412 0.370 0.800 0.520 CB 1.371 26 residues pruned to eliminate duplicates Z: 35 18.019 2.097 0.430 0.381 0.882 0.618 CB 1.326 35 residues pruned to eliminate duplicates Z: 69 33.519 2.155 0.738 0.395 0.838 0.603 CB 1.446 69 residues pruned to eliminate duplicates Z: 38 15.796 2.030 0.375 0.359 0.811 0.622 CB 1.336 38 residues pruned to eliminate duplicates Z: 53 22.007 2.056 0.643 0.357 0.808 0.538 CB 1.305 53 residues pruned to eliminate duplicates Z: 32 15.689 2.021 0.455 0.318 0.871 0.613 CB 1.345 32 residues pruned to eliminate duplicates Z: 30 16.054 2.069 0.290 0.331 0.966 0.517 CB 1.393 30 residues pruned to eliminate duplicates Z: 17 14.126 2.151 0.364 0.458 0.875 0.625 CB 1.436 17 residues pruned to eliminate duplicates Z: 31 14.377 2.034 0.299 0.312 0.867 0.633 CB 1.412 31 residues pruned to eliminate duplicates Z: 47 21.047 1.974 0.564 0.367 0.891 0.565 CB 1.301 47 residues pruned to eliminate duplicates Z: 30 14.970 2.049 0.453 0.292 0.828 0.724 CA 1.426 30 residues pruned to eliminate duplicates Z: 70 32.546 2.098 0.781 0.385 0.870 0.594 CB 1.362 70 residues pruned to eliminate duplicates 240 residues left after pruning, divided into chains as follows: A: 177 B: 36 C: 20 D: 7 CC for partial structure against native data = 36.13 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.388, Connect. = 0.730 for dens.mod. cycle 1 = 0.300, Contrast = 0.450, Connect. = 0.755 for dens.mod. cycle 2 = 0.300, Contrast = 0.536, Connect. = 0.784 for dens.mod. cycle 3 = 0.300, Contrast = 0.547, Connect. = 0.787 for dens.mod. cycle 4 = 0.300, Contrast = 0.559, Connect. = 0.789 for dens.mod. cycle 5 = 0.300, Contrast = 0.566, Connect. = 0.791 for dens.mod. cycle 6 = 0.300, Contrast = 0.574, Connect. = 0.793 for dens.mod. cycle 7 = 0.300, Contrast = 0.578, Connect. = 0.794 for dens.mod. cycle 8 = 0.300, Contrast = 0.583, Connect. = 0.795 for dens.mod. cycle 9 = 0.300, Contrast = 0.586, Connect. = 0.796 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2017 peaks > 0.5 sigma used to seed fragment search Space for about 314 unique residues taking solvent into account 382 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 37 24.450 1.995 0.696 0.414 0.889 0.500 CB 1.483 B: 30 30.060 2.147 0.879 0.437 0.966 0.586 CB 1.530 36 residues pruned to eliminate duplicates C: 27 14.608 1.958 0.734 0.300 0.962 0.423 CB 1.097 D: 48 23.380 2.068 0.656 0.373 0.830 0.596 CB 1.375 E: 19 23.538 2.051 1.083 0.446 0.889 0.389 CB 1.545 19 residues pruned to eliminate duplicates F: 20 23.667 2.143 0.853 0.443 0.947 0.632 CB 1.531 20 residues pruned to eliminate duplicates G: 17 13.370 2.036 0.640 0.410 0.812 0.500 CB 1.354 13 residues pruned to eliminate duplicates H: 10 11.477 1.996 0.596 0.536 0.778 0.556 CB 1.490 I: 44 27.422 2.167 0.858 0.340 0.907 0.558 CB 1.363 J: 22 19.507 2.009 0.726 0.512 0.857 0.524 CB 1.416 21 residues pruned to eliminate duplicates K: 9 3.702 1.624 0.420 0.401 0.750 0.750 CB 0.839 L: 10 8.428 2.024 0.693 0.284 0.778 0.333 CB 1.345 10 residues pruned to eliminate duplicates M: 20 22.736 2.126 0.782 0.451 1.000 0.632 CB 1.449 19 residues pruned to eliminate duplicates N: 31 31.110 2.146 0.760 0.478 0.967 0.667 CB 1.591 31 residues pruned to eliminate duplicates O: 12 19.752 2.141 0.771 0.610 1.000 0.818 CB 1.415 10 residues pruned to eliminate duplicates P: 11 10.590 2.211 0.671 0.329 0.800 0.500 CB 1.367 Q: 51 21.790 2.059 0.551 0.389 0.840 0.580 CB 1.292 53 residues pruned to eliminate duplicates R: 15 8.973 1.807 0.912 0.352 0.714 0.643 CB 1.140 15 residues pruned to eliminate duplicates S: 69 31.557 2.110 0.701 0.342 0.912 0.529 CB 1.389 70 residues pruned to eliminate duplicates T: 10 14.301 2.036 0.620 0.602 0.889 0.778 CB 1.475 U: 42 26.774 2.133 0.561 0.373 0.902 0.634 CB 1.594 V: 20 21.147 1.944 1.069 0.531 0.947 0.684 CB 1.235 W: 12 14.446 2.112 0.745 0.497 0.818 0.727 CB 1.448 12 residues pruned to eliminate duplicates X: 34 31.010 2.088 0.809 0.447 0.970 0.667 CB 1.557 32 residues pruned to eliminate duplicates Y: 43 21.512 2.033 0.646 0.400 0.833 0.452 CB 1.323 43 residues pruned to eliminate duplicates Z: 11 16.473 2.119 0.935 0.516 0.800 0.600 CA 1.564 11 residues pruned to eliminate duplicates Z: 26 12.181 1.981 0.366 0.337 0.920 0.560 CB 1.169 26 residues pruned to eliminate duplicates Z: 58 31.123 2.163 0.747 0.336 0.912 0.614 CB 1.430 58 residues pruned to eliminate duplicates Z: 19 23.518 2.112 0.738 0.517 0.944 0.667 CB 1.572 19 residues pruned to eliminate duplicates Z: 21 20.376 2.028 0.716 0.602 0.900 0.600 CB 1.320 25 residues pruned to eliminate duplicates Z: 32 25.176 2.272 0.739 0.340 0.839 0.548 CB 1.624 33 residues pruned to eliminate duplicates Z: 11 10.607 2.046 0.460 0.508 0.700 0.500 CB 1.592 11 residues pruned to eliminate duplicates Z: 44 29.933 2.175 0.799 0.401 0.930 0.535 CB 1.391 44 residues pruned to eliminate duplicates Z: 24 16.451 1.944 0.681 0.528 0.870 0.652 CB 1.175 25 residues pruned to eliminate duplicates Z: 7 26.056 2.137 1.282 0.738 1.000 0.667 C 1.762 7 residues pruned to eliminate duplicates Z: 40 25.438 2.196 0.722 0.356 0.821 0.564 CB 1.533 40 residues pruned to eliminate duplicates Z: 39 23.196 2.132 0.661 0.366 0.868 0.500 CB 1.414 42 residues pruned to eliminate duplicates Z: 18 16.819 2.103 0.497 0.458 0.941 0.588 CA 1.437 18 residues pruned to eliminate duplicates Z: 15 6.794 1.939 0.556 0.273 0.643 0.357 CB 1.211 15 residues pruned to eliminate duplicates Z: 36 19.820 2.163 0.625 0.397 0.771 0.629 CB 1.378 36 residues pruned to eliminate duplicates Z: 39 37.231 2.146 0.947 0.478 0.947 0.658 CB 1.560 44 residues pruned to eliminate duplicates Z: 9 4.172 1.852 0.260 0.346 0.625 0.375 CA 1.194 9 residues pruned to eliminate duplicates Z: 19 18.406 2.041 0.691 0.600 0.889 0.667 CB 1.285 19 residues pruned to eliminate duplicates Z: 19 16.623 1.960 0.807 0.564 0.889 0.556 CB 1.169 19 residues pruned to eliminate duplicates Z: 38 35.588 2.156 0.891 0.496 0.919 0.595 CB 1.568 38 residues pruned to eliminate duplicates Z: 70 31.940 2.105 0.825 0.377 0.870 0.609 CB 1.312 68 residues pruned to eliminate duplicates Z: 22 24.161 2.178 0.828 0.425 0.905 0.571 CB 1.582 23 residues pruned to eliminate duplicates Z: 21 23.864 2.188 0.679 0.447 0.950 0.600 CB 1.615 21 residues pruned to eliminate duplicates Z: 18 20.327 2.087 0.687 0.623 0.941 0.706 CB 1.325 18 residues pruned to eliminate duplicates Z: 36 20.213 2.098 0.533 0.362 0.914 0.571 CB 1.348 36 residues pruned to eliminate duplicates Z: 26 22.152 2.254 0.782 0.308 0.880 0.600 CB 1.552 26 residues pruned to eliminate duplicates Z: 8 6.716 1.671 0.485 0.525 0.857 0.714 CB 1.165 Z: 45 29.155 2.185 0.689 0.363 0.909 0.568 CB 1.519 37 residues pruned to eliminate duplicates Z: 35 20.764 2.137 0.728 0.428 0.765 0.500 CB 1.359 35 residues pruned to eliminate duplicates Z: 26 15.943 2.073 0.421 0.378 0.840 0.600 CA 1.468 26 residues pruned to eliminate duplicates Z: 48 27.176 2.097 0.706 0.362 0.851 0.532 CB 1.511 48 residues pruned to eliminate duplicates Z: 10 11.948 1.822 0.887 0.467 1.000 0.778 CA 1.198 Z: 12 5.791 1.654 0.568 0.245 0.818 0.455 CB 1.104 12 residues pruned to eliminate duplicates Z: 7 11.008 2.044 0.935 0.602 0.833 0.833 CB 1.237 7 residues pruned to eliminate duplicates Z: 25 18.437 2.092 0.741 0.350 0.917 0.583 CB 1.326 25 residues pruned to eliminate duplicates Z: 10 10.276 1.999 0.585 0.563 0.889 0.667 CB 1.144 10 residues pruned to eliminate duplicates Z: 59 28.621 2.095 0.655 0.384 0.897 0.638 CB 1.367 59 residues pruned to eliminate duplicates Z: 59 29.463 2.216 0.681 0.364 0.897 0.534 CB 1.340 59 residues pruned to eliminate duplicates Z: 18 12.688 1.776 0.496 0.441 0.941 0.471 CB 1.308 19 residues pruned to eliminate duplicates Z: 48 26.880 2.114 0.730 0.325 0.872 0.617 CB 1.489 48 residues pruned to eliminate duplicates Z: 10 14.674 2.180 0.617 0.615 0.889 0.667 CB 1.400 10 residues pruned to eliminate duplicates Z: 15 17.398 1.942 0.583 0.575 1.000 0.786 CB 1.407 15 residues pruned to eliminate duplicates Z: 40 28.160 2.234 0.708 0.363 0.949 0.538 CB 1.444 40 residues pruned to eliminate duplicates Z: 15 17.309 2.199 0.583 0.443 0.929 0.500 CB 1.519 15 residues pruned to eliminate duplicates Z: 56 27.856 2.180 0.530 0.363 0.891 0.545 CB 1.464 56 residues pruned to eliminate duplicates Z: 8 8.848 1.822 0.905 0.597 0.714 0.429 CA 1.230 8 residues pruned to eliminate duplicates Z: 34 15.370 1.888 0.519 0.392 0.909 0.515 CB 1.150 34 residues pruned to eliminate duplicates Z: 18 17.490 2.166 0.565 0.441 0.941 0.588 CB 1.413 18 residues pruned to eliminate duplicates Z: 13 6.746 1.802 0.460 0.228 0.667 0.250 C 1.525 13 residues pruned to eliminate duplicates Z: 17 13.604 2.122 0.385 0.501 0.875 0.625 CB 1.322 17 residues pruned to eliminate duplicates Z: 21 18.859 2.126 0.916 0.469 0.800 0.500 CB 1.335 21 residues pruned to eliminate duplicates Z: 40 15.635 1.917 0.380 0.340 0.897 0.462 CB 1.255 40 residues pruned to eliminate duplicates Z: 28 12.436 2.026 0.456 0.306 0.852 0.519 CB 1.182 28 residues pruned to eliminate duplicates Z: 18 18.340 2.035 0.785 0.482 0.882 0.412 CB 1.413 18 residues pruned to eliminate duplicates Z: 7 4.329 1.502 0.137 0.744 0.833 0.500 N 0.998 7 residues pruned to eliminate duplicates Z: 9 14.657 2.208 0.426 0.618 0.875 0.750 CB 1.682 9 residues pruned to eliminate duplicates Z: 27 18.763 2.027 0.785 0.346 0.962 0.577 CB 1.251 30 residues pruned to eliminate duplicates Z: 21 18.994 2.250 0.740 0.291 0.850 0.550 CB 1.613 21 residues pruned to eliminate duplicates Z: 51 31.350 2.125 0.844 0.446 0.860 0.580 CB 1.390 51 residues pruned to eliminate duplicates Z: 85 39.392 2.199 0.752 0.371 0.905 0.571 CB 1.416 85 residues pruned to eliminate duplicates Z: 73 45.015 2.201 0.913 0.403 0.903 0.625 CB 1.546 73 residues pruned to eliminate duplicates Z: 29 18.269 1.984 0.674 0.345 0.929 0.536 CB 1.325 29 residues pruned to eliminate duplicates Z: 33 27.220 2.018 0.866 0.477 0.844 0.625 CB 1.550 33 residues pruned to eliminate duplicates Z: 8 8.471 1.960 0.162 0.466 1.000 0.571 CB 1.455 8 residues pruned to eliminate duplicates Z: 24 17.357 1.966 0.750 0.393 0.870 0.522 CB 1.354 24 residues pruned to eliminate duplicates Z: 12 10.257 1.921 0.762 0.374 0.818 0.545 CB 1.278 12 residues pruned to eliminate duplicates Z: 23 21.960 2.028 0.744 0.581 0.955 0.727 CB 1.283 24 residues pruned to eliminate duplicates Z: 60 33.725 2.148 0.777 0.384 0.915 0.441 CB 1.422 60 residues pruned to eliminate duplicates Z: 11 15.954 2.014 0.951 0.538 0.900 0.800 CB 1.375 11 residues pruned to eliminate duplicates Z: 9 13.984 1.954 0.738 0.657 0.875 0.750 CB 1.438 9 residues pruned to eliminate duplicates Z: 12 10.457 1.701 0.842 0.393 1.000 0.727 CB 1.127 13 residues pruned to eliminate duplicates Z: 20 22.411 2.102 0.961 0.470 0.789 0.421 CB 1.628 20 residues pruned to eliminate duplicates Z: 30 16.553 1.971 0.754 0.363 0.862 0.586 CB 1.195 30 residues pruned to eliminate duplicates Z: 10 16.663 1.963 0.677 0.709 1.000 0.778 CB 1.395 10 residues pruned to eliminate duplicates Z: 23 18.598 2.195 0.810 0.290 0.864 0.500 CA 1.462 23 residues pruned to eliminate duplicates Z: 35 18.653 2.183 0.481 0.345 0.824 0.412 CB 1.421 35 residues pruned to eliminate duplicates Z: 13 14.940 1.958 1.066 0.566 0.833 0.750 CB 1.200 13 residues pruned to eliminate duplicates Z: 38 39.931 2.177 0.944 0.493 0.973 0.676 CB 1.605 38 residues pruned to eliminate duplicates Z: 6 3.783 1.728 -0.013 0.742 1.000 1.000 CB 0.799 6 residues pruned to eliminate duplicates Z: 10 10.148 1.767 0.596 0.616 0.778 0.667 CA 1.382 10 residues pruned to eliminate duplicates Z: 18 28.267 2.228 0.774 0.574 1.000 0.765 CB 1.615 18 residues pruned to eliminate duplicates Z: 16 18.482 2.099 0.825 0.554 0.867 0.733 CB 1.364 16 residues pruned to eliminate duplicates Z: 31 11.888 1.762 0.626 0.233 0.933 0.367 CB 1.107 31 residues pruned to eliminate duplicates Z: 34 20.368 2.039 0.673 0.458 0.879 0.576 CB 1.235 34 residues pruned to eliminate duplicates Z: 48 18.039 2.008 0.557 0.361 0.830 0.574 CB 1.178 48 residues pruned to eliminate duplicates Z: 19 24.539 2.207 0.754 0.483 0.944 0.667 CB 1.608 19 residues pruned to eliminate duplicates Z: 29 31.775 2.179 0.902 0.430 1.000 0.536 CB 1.558 29 residues pruned to eliminate duplicates Z: 15 10.383 2.066 0.595 0.458 0.786 0.429 CB 1.119 15 residues pruned to eliminate duplicates Z: 36 20.307 2.083 0.659 0.338 0.829 0.543 CB 1.431 36 residues pruned to eliminate duplicates Z: 27 17.496 2.225 0.474 0.321 0.846 0.500 CA 1.507 27 residues pruned to eliminate duplicates Z: 7 7.685 1.626 1.134 0.518 0.667 0.667 C 1.332 7 residues pruned to eliminate duplicates Z: 12 11.877 2.111 0.418 0.432 0.818 0.727 CB 1.569 12 residues pruned to eliminate duplicates Z: 36 20.909 2.069 0.559 0.402 0.914 0.629 CB 1.328 36 residues pruned to eliminate duplicates Z: 30 16.779 2.054 0.463 0.320 0.862 0.655 CB 1.466 61 residues pruned to eliminate duplicates Z: 43 22.496 2.108 0.503 0.351 0.881 0.548 CB 1.460 48 residues pruned to eliminate duplicates Z: 6 4.577 1.635 0.872 0.472 0.600 0.400 C 1.147 6 residues pruned to eliminate duplicates Z: 29 16.202 2.048 0.358 0.347 0.893 0.679 CB 1.455 29 residues pruned to eliminate duplicates Z: 48 27.126 2.140 0.727 0.376 0.872 0.532 CB 1.402 48 residues pruned to eliminate duplicates Z: 46 17.237 2.018 0.485 0.353 0.844 0.511 CB 1.190 46 residues pruned to eliminate duplicates Z: 10 6.472 1.720 0.722 0.388 0.667 0.444 CB 1.231 10 residues pruned to eliminate duplicates Z: 51 28.961 2.182 0.717 0.451 0.800 0.600 CB 1.437 51 residues pruned to eliminate duplicates Z: 6 3.655 1.521 -0.098 0.775 1.000 0.600 O 0.934 Z: 70 43.721 2.219 0.832 0.404 0.913 0.551 CB 1.569 70 residues pruned to eliminate duplicates Z: 46 35.603 2.119 0.848 0.459 0.933 0.667 CB 1.514 46 residues pruned to eliminate duplicates Z: 42 29.496 2.167 0.916 0.393 0.878 0.512 CB 1.415 42 residues pruned to eliminate duplicates Z: 28 27.562 2.152 0.733 0.447 0.963 0.630 CB 1.560 28 residues pruned to eliminate duplicates Z: 26 16.912 2.024 0.611 0.353 0.960 0.480 CB 1.268 26 residues pruned to eliminate duplicates Z: 10 18.855 2.079 0.892 0.606 0.889 0.778 CA 1.626 10 residues pruned to eliminate duplicates Z: 33 20.210 2.214 0.563 0.323 0.812 0.500 CA 1.544 33 residues pruned to eliminate duplicates Z: 24 16.898 2.086 0.656 0.395 0.826 0.478 CB 1.379 24 residues pruned to eliminate duplicates Z: 16 10.984 1.877 0.616 0.494 0.867 0.533 CB 1.086 16 residues pruned to eliminate duplicates Z: 20 21.176 2.085 0.732 0.581 0.947 0.737 CB 1.313 Z: 74 31.250 2.147 0.692 0.383 0.808 0.575 CB 1.410 74 residues pruned to eliminate duplicates Z: 28 16.004 1.918 0.544 0.377 0.963 0.556 CB 1.232 28 residues pruned to eliminate duplicates Z: 21 18.494 2.009 0.742 0.439 0.900 0.600 CB 1.398 21 residues pruned to eliminate duplicates Z: 12 8.290 1.756 0.698 0.444 0.727 0.636 CB 1.220 Z: 72 35.454 2.233 0.720 0.367 0.915 0.563 CB 1.379 72 residues pruned to eliminate duplicates Z: 62 32.178 2.073 0.748 0.414 0.902 0.557 CB 1.379 82 residues pruned to eliminate duplicates Z: 62 26.143 2.017 0.731 0.374 0.820 0.574 CB 1.339 76 residues pruned to eliminate duplicates Z: 54 32.671 2.190 0.726 0.374 0.925 0.509 CB 1.469 54 residues pruned to eliminate duplicates Z: 11 10.010 1.701 0.684 0.529 0.900 0.700 CA 1.194 13 residues pruned to eliminate duplicates Z: 11 14.482 2.013 1.103 0.492 0.800 0.500 CB 1.362 11 residues pruned to eliminate duplicates Z: 17 13.321 1.939 0.548 0.437 0.938 0.625 CB 1.263 17 residues pruned to eliminate duplicates Z: 11 13.073 1.844 0.703 0.429 1.000 0.800 CB 1.418 11 residues pruned to eliminate duplicates Z: 8 4.534 1.904 0.176 0.360 0.857 0.286 CB 1.039 8 residues pruned to eliminate duplicates Z: 25 25.617 2.130 0.865 0.415 0.958 0.458 CB 1.501 25 residues pruned to eliminate duplicates Z: 7 5.760 1.812 1.142 0.247 0.667 0.667 CB 1.217 7 residues pruned to eliminate duplicates Z: 28 19.594 2.190 0.557 0.309 0.852 0.556 CB 1.604 28 residues pruned to eliminate duplicates Z: 12 17.280 2.112 0.719 0.606 0.909 0.727 CB 1.428 Z: 64 28.595 2.131 0.694 0.295 0.889 0.540 CB 1.412 64 residues pruned to eliminate duplicates Z: 36 17.596 2.098 0.435 0.381 0.857 0.543 CB 1.308 36 residues pruned to eliminate duplicates Z: 11 10.882 1.857 0.754 0.263 0.900 0.500 CA 1.538 11 residues pruned to eliminate duplicates Z: 16 19.143 2.075 0.513 0.597 1.000 0.733 CB 1.434 16 residues pruned to eliminate duplicates Z: 8 2.440 1.483 0.500 0.174 1.000 0.571 CB 0.615 Z: 30 25.151 2.225 0.817 0.371 0.897 0.517 CB 1.480 30 residues pruned to eliminate duplicates Z: 46 27.844 2.203 0.661 0.382 0.889 0.644 CB 1.447 46 residues pruned to eliminate duplicates Z: 12 7.674 1.731 0.701 0.364 0.818 0.636 CB 1.112 12 residues pruned to eliminate duplicates Z: 15 16.029 2.075 0.873 0.283 0.929 0.571 CB 1.516 15 residues pruned to eliminate duplicates Z: 43 25.196 1.947 0.729 0.422 0.905 0.619 CB 1.385 43 residues pruned to eliminate duplicates Z: 17 9.902 1.761 0.483 0.234 0.875 0.625 CB 1.476 17 residues pruned to eliminate duplicates Z: 6 4.759 1.312 0.675 0.615 1.000 0.800 N 0.869 Z: 45 23.077 2.008 0.653 0.346 0.909 0.500 CB 1.364 45 residues pruned to eliminate duplicates Z: 8 7.006 1.620 0.406 0.475 1.000 0.857 CB 1.193 Z: 36 20.833 2.030 0.857 0.443 0.800 0.514 CB 1.238 36 residues pruned to eliminate duplicates Z: 24 14.071 1.894 0.660 0.339 0.870 0.522 CB 1.279 24 residues pruned to eliminate duplicates Z: 21 19.759 1.986 0.717 0.600 0.950 0.700 CB 1.240 Z: 11 12.404 2.023 0.861 0.510 0.800 0.700 CB 1.289 11 residues pruned to eliminate duplicates Z: 7 3.234 1.726 -0.148 0.454 0.667 0.333 CA 1.412 Z: 26 15.746 1.968 0.465 0.422 0.880 0.600 CB 1.345 26 residues pruned to eliminate duplicates Z: 20 23.684 2.132 0.761 0.509 0.895 0.632 CB 1.603 20 residues pruned to eliminate duplicates Z: 24 13.640 1.990 0.599 0.363 0.826 0.435 CB 1.254 24 residues pruned to eliminate duplicates Z: 10 5.875 1.688 0.560 0.461 0.889 0.667 CB 0.870 10 residues pruned to eliminate duplicates Z: 41 26.984 2.243 0.785 0.360 0.850 0.500 CB 1.457 41 residues pruned to eliminate duplicates Z: 39 24.506 2.098 0.824 0.314 0.868 0.579 CB 1.469 39 residues pruned to eliminate duplicates 6 1.454 1.430 -0.242 0.435 0.800 0.800 CB 0.803 ? Z: 37 24.659 2.029 0.568 0.456 0.889 0.528 CB 1.521 37 residues pruned to eliminate duplicates Z: 36 31.941 2.193 0.753 0.462 0.914 0.571 CB 1.597 36 residues pruned to eliminate duplicates Z: 74 34.379 2.211 0.703 0.338 0.904 0.548 CB 1.411 74 residues pruned to eliminate duplicates Z: 24 11.558 1.809 0.596 0.332 0.826 0.522 CB 1.214 24 residues pruned to eliminate duplicates Z: 7 4.057 1.340 0.067 0.552 1.000 0.667 CB 1.101 Z: 36 19.669 2.108 0.540 0.358 0.886 0.543 CB 1.347 36 residues pruned to eliminate duplicates Z: 16 11.012 1.962 0.721 0.382 0.733 0.467 CB 1.302 16 residues pruned to eliminate duplicates Z: 25 17.187 1.927 0.790 0.408 0.875 0.542 CB 1.281 25 residues pruned to eliminate duplicates Z: 7 8.717 1.849 0.804 0.610 0.833 0.667 CB 1.154 8 residues pruned to eliminate duplicates Z: 12 4.210 1.614 0.407 0.298 0.727 0.455 CB 0.963 12 residues pruned to eliminate duplicates Z: 7 11.465 1.959 0.579 0.563 1.000 0.500 CA 1.424 7 residues pruned to eliminate duplicates Z: 51 23.984 2.056 0.575 0.377 0.880 0.560 CB 1.357 51 residues pruned to eliminate duplicates Z: 34 15.256 1.907 0.600 0.366 0.879 0.394 CB 1.144 34 residues pruned to eliminate duplicates Z: 7 19.075 2.187 0.781 0.857 1.000 0.833 CB 1.473 8 residues pruned to eliminate duplicates Z: 10 11.653 2.101 0.730 0.440 0.889 0.556 CB 1.279 9 residues pruned to eliminate duplicates Z: 6 4.141 1.656 -0.256 0.784 1.000 0.600 CB 1.170 6 residues pruned to eliminate duplicates Z: 13 8.888 1.700 0.595 0.372 0.917 0.750 CB 1.184 13 residues pruned to eliminate duplicates Z: 9 7.796 1.906 0.289 0.464 0.875 0.625 CA 1.330 9 residues pruned to eliminate duplicates Z: 17 11.929 1.886 0.638 0.375 0.812 0.688 CB 1.358 17 residues pruned to eliminate duplicates Z: 32 25.913 2.178 0.811 0.325 0.935 0.613 CB 1.529 32 residues pruned to eliminate duplicates Z: 40 18.688 1.976 0.551 0.377 0.846 0.590 CB 1.315 40 residues pruned to eliminate duplicates Z: 51 26.947 2.077 0.670 0.307 0.940 0.480 CB 1.449 51 residues pruned to eliminate duplicates Z: 34 15.658 1.964 0.514 0.306 0.848 0.455 CB 1.340 34 residues pruned to eliminate duplicates Z: 8 3.452 1.516 0.502 0.360 0.857 0.286 CB 0.777 Z: 16 13.031 2.051 0.820 0.384 0.733 0.533 CB 1.390 16 residues pruned to eliminate duplicates Z: 15 10.083 1.867 0.638 0.396 0.857 0.500 CB 1.147 15 residues pruned to eliminate duplicates Z: 8 8.091 1.944 0.235 0.610 0.857 0.714 CA 1.339 8 residues pruned to eliminate duplicates Z: 7 7.322 1.752 0.618 0.611 1.000 1.000 CA 0.949 7 residues pruned to eliminate duplicates Z: 26 14.419 1.916 0.544 0.327 0.880 0.520 CB 1.339 26 residues pruned to eliminate duplicates Z: 18 10.532 1.957 0.581 0.328 0.765 0.529 CB 1.304 18 residues pruned to eliminate duplicates Z: 108 42.270 2.152 0.720 0.361 0.879 0.486 CB 1.460 108 residues pruned to eliminate duplicates Z: 8 4.486 1.429 0.383 0.422 0.857 0.571 O 1.086 Z: 52 24.115 2.067 0.745 0.355 0.824 0.569 CB 1.329 52 residues pruned to eliminate duplicates Z: 55 30.349 2.179 0.709 0.354 0.926 0.611 CB 1.403 55 residues pruned to eliminate duplicates Z: 6 3.534 2.006 0.165 0.500 0.600 0.600 CA 1.127 6 residues pruned to eliminate duplicates Z: 49 23.848 2.064 0.592 0.404 0.854 0.625 CB 1.357 49 residues pruned to eliminate duplicates Z: 15 15.792 2.129 0.558 0.422 0.929 0.786 CA 1.487 15 residues pruned to eliminate duplicates Z: 18 21.398 2.068 0.870 0.599 0.882 0.647 CB 1.384 18 residues pruned to eliminate duplicates Z: 11 4.013 1.595 0.353 0.277 1.000 0.300 CB 0.757 23 residues pruned to eliminate duplicates Z: 19 14.774 2.149 0.424 0.422 0.889 0.500 CB 1.389 19 residues pruned to eliminate duplicates Z: 19 12.124 1.874 0.486 0.491 0.778 0.556 CA 1.330 19 residues pruned to eliminate duplicates Z: 6 9.149 1.635 0.428 0.822 1.000 0.800 CB 1.326 6 residues pruned to eliminate duplicates 7 1.379 1.284 0.167 0.340 0.500 0.333 CB 0.895 ? Z: 32 17.201 1.916 0.825 0.331 0.839 0.581 CB 1.267 32 residues pruned to eliminate duplicates Z: 23 17.061 2.053 0.717 0.424 0.864 0.591 CB 1.294 23 residues pruned to eliminate duplicates Z: 14 12.694 1.977 0.623 0.543 0.846 0.538 CB 1.244 14 residues pruned to eliminate duplicates Z: 20 21.531 2.019 0.807 0.526 0.947 0.737 CA 1.393 20 residues pruned to eliminate duplicates Z: 8 13.019 2.024 0.626 0.666 1.000 0.857 CA 1.282 Z: 37 24.321 2.148 0.674 0.399 0.917 0.528 CB 1.368 37 residues pruned to eliminate duplicates Z: 12 6.803 1.772 0.364 0.306 0.727 0.545 CB 1.448 12 residues pruned to eliminate duplicates Z: 33 26.735 2.076 0.756 0.416 0.875 0.531 CB 1.618 33 residues pruned to eliminate duplicates Z: 10 9.568 2.052 0.685 0.413 0.889 0.556 CB 1.137 10 residues pruned to eliminate duplicates Z: 17 9.915 1.886 0.553 0.298 0.938 0.562 CB 1.130 13 residues pruned to eliminate duplicates Z: 6 6.946 1.835 0.692 0.431 0.800 0.800 CB 1.344 6 residues pruned to eliminate duplicates 10 1.808 1.308 0.586 0.262 0.556 0.222 N 0.686 ? Z: 6 2.481 1.113 0.295 0.714 0.800 0.400 O 0.793 Z: 22 19.339 1.979 0.807 0.457 0.905 0.524 CB 1.363 22 residues pruned to eliminate duplicates Z: 6 6.728 1.449 0.616 0.625 1.000 0.800 CB 1.143 6 residues pruned to eliminate duplicates Z: 15 9.279 1.670 0.570 0.493 0.786 0.714 CA 1.212 15 residues pruned to eliminate duplicates Z: 7 2.312 1.425 -0.012 0.401 0.833 0.500 O 0.893 5 residues pruned to eliminate duplicates Z: 33 16.899 2.065 0.800 0.367 0.781 0.438 CB 1.186 31 residues pruned to eliminate duplicates 7 1.819 1.255 0.270 0.398 0.667 0.333 CB 0.779 ? Z: 28 19.307 2.137 0.562 0.364 0.889 0.593 CB 1.451 28 residues pruned to eliminate duplicates Z: 6 3.075 1.363 0.313 0.538 1.000 0.600 CB 0.740 Z: 13 15.848 2.179 0.918 0.503 0.750 0.667 CA 1.455 13 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 11 18.532 2.141 0.575 0.542 1.000 0.800 CB 1.667 11 residues pruned to eliminate duplicates Z: 32 35.288 2.170 0.932 0.447 0.968 0.548 CB 1.649 32 residues pruned to eliminate duplicates Z: 22 21.791 2.053 0.711 0.370 1.000 0.571 CB 1.556 22 residues pruned to eliminate duplicates Z: 30 34.520 2.244 0.844 0.463 0.966 0.621 CB 1.666 30 residues pruned to eliminate duplicates Z: 19 24.717 2.230 0.637 0.473 1.000 0.667 CB 1.640 19 residues pruned to eliminate duplicates Z: 30 34.277 2.200 0.868 0.429 0.966 0.552 CB 1.728 30 residues pruned to eliminate duplicates Z: 23 21.081 2.138 0.658 0.404 1.000 0.682 CB 1.402 23 residues pruned to eliminate duplicates Z: 31 29.668 2.154 0.864 0.444 0.933 0.667 CB 1.531 31 residues pruned to eliminate duplicates Z: 28 35.343 2.268 0.900 0.441 0.963 0.556 CB 1.743 28 residues pruned to eliminate duplicates Z: 22 20.262 2.150 0.703 0.388 0.905 0.571 CB 1.502 22 residues pruned to eliminate duplicates Z: 31 34.201 2.146 0.845 0.463 1.000 0.600 CB 1.638 31 residues pruned to eliminate duplicates Z: 37 39.975 2.164 1.031 0.470 0.944 0.611 CB 1.655 37 residues pruned to eliminate duplicates Z: 22 20.683 2.179 0.771 0.417 0.857 0.619 CB 1.489 22 residues pruned to eliminate duplicates Z: 32 32.312 2.167 0.889 0.430 0.935 0.516 CB 1.630 32 residues pruned to eliminate duplicates Z: 23 21.033 2.101 0.721 0.353 0.955 0.500 CA 1.524 23 residues pruned to eliminate duplicates Z: 24 23.927 2.107 0.889 0.427 0.913 0.696 CB 1.481 24 residues pruned to eliminate duplicates Z: 32 35.645 2.148 0.935 0.468 0.968 0.613 CB 1.644 32 residues pruned to eliminate duplicates Z: 30 32.397 2.184 0.908 0.423 0.966 0.552 CB 1.619 30 residues pruned to eliminate duplicates Z: 32 33.292 2.151 0.897 0.455 0.968 0.645 CB 1.585 32 residues pruned to eliminate duplicates Z: 36 31.868 2.200 0.893 0.440 0.857 0.514 CB 1.606 36 residues pruned to eliminate duplicates Z: 36 29.103 2.070 0.886 0.397 0.886 0.514 CB 1.586 36 residues pruned to eliminate duplicates Z: 30 28.835 2.193 0.806 0.395 0.897 0.517 CB 1.685 30 residues pruned to eliminate duplicates Z: 30 31.030 2.227 0.739 0.454 0.966 0.724 CB 1.615 30 residues pruned to eliminate duplicates Z: 30 31.564 2.194 0.760 0.464 0.931 0.621 CB 1.690 30 residues pruned to eliminate duplicates Z: 32 28.477 2.124 0.716 0.414 0.968 0.548 CB 1.587 32 residues pruned to eliminate duplicates Z: 29 31.359 2.189 0.911 0.446 0.929 0.571 CB 1.613 29 residues pruned to eliminate duplicates Z: 31 30.223 2.166 0.847 0.443 0.900 0.600 CB 1.624 31 residues pruned to eliminate duplicates Z: 22 23.124 2.006 0.959 0.414 0.905 0.524 CB 1.553 22 residues pruned to eliminate duplicates Z: 38 35.208 2.157 0.963 0.452 0.919 0.622 CB 1.563 38 residues pruned to eliminate duplicates Z: 42 25.756 2.138 0.834 0.392 0.780 0.561 CB 1.475 42 residues pruned to eliminate duplicates Z: 9 10.779 1.816 0.864 0.517 0.875 0.750 CB 1.265 9 residues pruned to eliminate duplicates Z: 71 37.345 2.222 0.694 0.362 0.871 0.571 CB 1.579 71 residues pruned to eliminate duplicates Z: 10 9.191 1.754 0.579 0.509 0.889 0.556 CB 1.234 10 residues pruned to eliminate duplicates Z: 37 24.393 2.146 0.602 0.373 0.917 0.583 CA 1.478 37 residues pruned to eliminate duplicates Z: 50 30.230 2.172 0.777 0.365 0.878 0.592 CB 1.474 50 residues pruned to eliminate duplicates Z: 46 30.441 2.240 0.706 0.385 0.911 0.578 CB 1.472 46 residues pruned to eliminate duplicates Z: 41 26.461 2.161 0.761 0.375 0.850 0.650 CA 1.479 41 residues pruned to eliminate duplicates Z: 36 24.135 2.207 0.636 0.346 0.857 0.571 CB 1.559 36 residues pruned to eliminate duplicates Z: 26 20.351 2.306 0.627 0.325 0.840 0.480 CA 1.565 26 residues pruned to eliminate duplicates Z: 112 51.189 2.203 0.806 0.368 0.910 0.568 CB 1.545 112 residues pruned to eliminate duplicates Z: 27 15.088 2.075 0.475 0.250 0.923 0.462 CB 1.396 27 residues pruned to eliminate duplicates Z: 50 28.786 2.211 0.731 0.365 0.837 0.449 CB 1.485 50 residues pruned to eliminate duplicates Z: 6 5.135 1.670 0.277 0.449 1.000 0.600 CA 1.135 6 residues pruned to eliminate duplicates Z: 33 24.511 2.238 0.764 0.336 0.812 0.562 CA 1.617 33 residues pruned to eliminate duplicates Z: 35 22.760 2.232 0.715 0.317 0.824 0.500 CB 1.516 35 residues pruned to eliminate duplicates Z: 37 24.334 2.249 0.585 0.349 0.833 0.500 CB 1.609 37 residues pruned to eliminate duplicates Z: 32 22.985 2.233 0.704 0.334 0.839 0.516 CB 1.551 32 residues pruned to eliminate duplicates Z: 42 27.296 2.140 0.856 0.323 0.829 0.561 CB 1.572 42 residues pruned to eliminate duplicates Z: 41 27.990 2.199 0.708 0.372 0.850 0.600 CB 1.589 41 residues pruned to eliminate duplicates Z: 41 28.680 2.288 0.710 0.400 0.850 0.675 CB 1.514 41 residues pruned to eliminate duplicates Z: 43 26.951 2.223 0.704 0.391 0.857 0.571 CB 1.437 43 residues pruned to eliminate duplicates Z: 34 26.563 2.209 0.792 0.360 0.909 0.545 CB 1.494 34 residues pruned to eliminate duplicates Z: 42 31.212 2.165 0.803 0.396 0.902 0.585 CA 1.544 42 residues pruned to eliminate duplicates Z: 28 22.444 2.273 0.667 0.308 0.852 0.407 CB 1.657 28 residues pruned to eliminate duplicates Z: 108 46.462 2.201 0.712 0.365 0.916 0.542 CB 1.503 108 residues pruned to eliminate duplicates Z: 41 28.606 2.177 0.744 0.382 0.875 0.625 CB 1.543 41 residues pruned to eliminate duplicates Z: 28 26.729 2.263 0.821 0.340 0.889 0.519 CB 1.671 28 residues pruned to eliminate duplicates Z: 47 27.749 2.191 0.702 0.316 0.913 0.565 CB 1.473 47 residues pruned to eliminate duplicates Z: 37 25.449 2.203 0.673 0.363 0.861 0.556 CB 1.549 37 residues pruned to eliminate duplicates Z: 36 27.008 2.179 0.804 0.347 0.886 0.543 CB 1.548 36 residues pruned to eliminate duplicates Z: 34 21.657 2.199 0.767 0.320 0.758 0.485 CB 1.562 34 residues pruned to eliminate duplicates Z: 43 24.184 2.114 0.744 0.315 0.833 0.500 CB 1.491 43 residues pruned to eliminate duplicates Z: 37 27.326 2.242 0.807 0.393 0.861 0.500 CB 1.462 37 residues pruned to eliminate duplicates Z: 38 28.384 2.226 0.723 0.356 0.919 0.595 CB 1.546 38 residues pruned to eliminate duplicates Z: 49 29.237 2.150 0.852 0.383 0.854 0.583 CB 1.404 49 residues pruned to eliminate duplicates Z: 50 30.703 2.170 0.753 0.415 0.918 0.633 CB 1.373 50 residues pruned to eliminate duplicates Z: 43 30.625 2.235 0.853 0.393 0.881 0.524 CB 1.450 43 residues pruned to eliminate duplicates Z: 100 44.264 2.157 0.805 0.366 0.919 0.576 CB 1.436 100 residues pruned to eliminate duplicates Z: 16 12.117 2.144 0.744 0.420 0.800 0.400 CB 1.137 16 residues pruned to eliminate duplicates Z: 17 15.273 2.128 0.872 0.471 0.875 0.438 CB 1.128 17 residues pruned to eliminate duplicates Z: 16 13.057 2.158 0.944 0.423 0.800 0.533 CB 1.088 16 residues pruned to eliminate duplicates Z: 50 28.379 2.197 0.746 0.380 0.857 0.612 CB 1.402 50 residues pruned to eliminate duplicates Z: 17 16.848 2.091 1.014 0.474 0.938 0.625 CB 1.096 17 residues pruned to eliminate duplicates Z: 45 28.467 2.234 0.695 0.391 0.886 0.568 CB 1.436 45 residues pruned to eliminate duplicates Z: 12 16.199 2.185 0.919 0.420 0.909 0.545 CB 1.393 12 residues pruned to eliminate duplicates Z: 96 37.231 2.182 0.723 0.333 0.884 0.526 CB 1.380 96 residues pruned to eliminate duplicates Z: 95 41.422 2.221 0.684 0.356 0.904 0.564 CB 1.476 95 residues pruned to eliminate duplicates Z: 45 29.075 2.195 0.811 0.331 0.909 0.500 CB 1.460 45 residues pruned to eliminate duplicates Z: 32 21.316 2.225 0.631 0.288 0.903 0.516 CB 1.483 32 residues pruned to eliminate duplicates Z: 57 31.506 2.224 0.714 0.362 0.875 0.536 CB 1.464 57 residues pruned to eliminate duplicates Z: 79 34.206 2.125 0.712 0.370 0.897 0.538 CB 1.364 79 residues pruned to eliminate duplicates Z: 91 37.389 2.190 0.726 0.324 0.889 0.556 CB 1.423 91 residues pruned to eliminate duplicates Z: 46 23.092 2.174 0.766 0.311 0.867 0.533 CB 1.275 46 residues pruned to eliminate duplicates Z: 70 31.801 2.137 0.695 0.351 0.913 0.522 CB 1.360 70 residues pruned to eliminate duplicates Z: 80 32.418 2.138 0.730 0.314 0.861 0.506 CB 1.407 80 residues pruned to eliminate duplicates Z: 51 30.048 2.175 0.778 0.343 0.880 0.500 CB 1.480 51 residues pruned to eliminate duplicates Z: 57 32.294 2.147 0.770 0.361 0.929 0.625 CB 1.421 57 residues pruned to eliminate duplicates Z: 121 44.035 2.121 0.757 0.347 0.917 0.500 CB 1.389 121 residues pruned to eliminate duplicates Z: 23 20.006 2.183 0.843 0.344 0.864 0.500 CB 1.455 23 residues pruned to eliminate duplicates Z: 47 28.106 2.156 0.848 0.351 0.870 0.565 CB 1.406 47 residues pruned to eliminate duplicates Z: 81 37.105 2.243 0.673 0.357 0.887 0.550 CB 1.454 81 residues pruned to eliminate duplicates Z: 70 31.946 2.155 0.684 0.356 0.855 0.493 CB 1.447 70 residues pruned to eliminate duplicates Z: 60 34.202 2.177 0.699 0.379 0.932 0.525 CB 1.468 60 residues pruned to eliminate duplicates Z: 64 32.019 2.169 0.783 0.331 0.889 0.429 CB 1.412 64 residues pruned to eliminate duplicates Z: 83 40.762 2.224 0.748 0.362 0.927 0.512 CB 1.449 83 residues pruned to eliminate duplicates Z: 69 34.137 2.138 0.739 0.368 0.897 0.500 CB 1.429 69 residues pruned to eliminate duplicates Z: 32 23.191 2.192 0.747 0.322 0.935 0.581 CB 1.414 32 residues pruned to eliminate duplicates Z: 50 30.737 2.191 0.738 0.353 0.898 0.449 CB 1.505 50 residues pruned to eliminate duplicates Z: 84 37.923 2.220 0.726 0.348 0.880 0.530 CB 1.457 84 residues pruned to eliminate duplicates Z: 70 34.394 2.154 0.808 0.356 0.884 0.522 CB 1.405 70 residues pruned to eliminate duplicates Z: 31 23.760 2.201 0.805 0.299 0.900 0.500 CB 1.519 31 residues pruned to eliminate duplicates Z: 46 30.717 2.168 0.864 0.344 0.911 0.533 CB 1.473 46 residues pruned to eliminate duplicates Z: 39 29.199 2.229 0.821 0.362 0.921 0.579 CB 1.470 39 residues pruned to eliminate duplicates Z: 32 21.825 2.171 0.802 0.307 0.871 0.484 CB 1.426 32 residues pruned to eliminate duplicates Z: 6 12.877 2.406 0.687 0.348 1.000 0.400 CA 1.675 6 residues pruned to eliminate duplicates Z: 21 16.022 2.108 0.633 0.251 0.900 0.450 CB 1.541 21 residues pruned to eliminate duplicates Z: 38 21.611 2.075 0.627 0.347 0.892 0.514 CB 1.394 38 residues pruned to eliminate duplicates Z: 42 22.846 1.978 0.619 0.356 0.902 0.634 CB 1.442 42 residues pruned to eliminate duplicates Z: 36 18.755 1.965 0.545 0.342 0.886 0.543 CB 1.401 36 residues pruned to eliminate duplicates Z: 44 17.972 1.922 0.548 0.352 0.837 0.535 CB 1.291 44 residues pruned to eliminate duplicates Z: 12 15.209 2.042 0.719 0.546 0.909 0.455 CB 1.373 12 residues pruned to eliminate duplicates Z: 31 22.777 2.222 0.616 0.436 0.867 0.567 CB 1.427 31 residues pruned to eliminate duplicates Z: 17 10.674 1.960 0.420 0.349 0.875 0.562 CB 1.291 17 residues pruned to eliminate duplicates Z: 40 16.339 1.963 0.517 0.308 0.846 0.410 CB 1.285 40 residues pruned to eliminate duplicates Z: 43 23.467 2.014 0.669 0.325 0.905 0.548 CB 1.442 43 residues pruned to eliminate duplicates Z: 36 21.913 2.005 0.725 0.381 0.914 0.657 CB 1.329 36 residues pruned to eliminate duplicates Z: 32 18.176 2.015 0.546 0.362 0.903 0.677 CB 1.346 32 residues pruned to eliminate duplicates Z: 44 17.578 2.030 0.530 0.310 0.837 0.581 CB 1.273 44 residues pruned to eliminate duplicates Z: 41 26.105 2.052 0.757 0.372 0.900 0.525 CB 1.459 41 residues pruned to eliminate duplicates Z: 25 8.155 1.860 0.255 0.222 0.833 0.375 CB 1.185 25 residues pruned to eliminate duplicates Z: 34 15.959 1.941 0.476 0.311 0.939 0.455 CB 1.274 34 residues pruned to eliminate duplicates Z: 38 18.381 2.002 0.553 0.316 0.919 0.459 CB 1.296 38 residues pruned to eliminate duplicates Z: 13 12.716 1.972 0.679 0.434 0.917 0.583 CB 1.294 13 residues pruned to eliminate duplicates Z: 42 22.509 2.029 0.726 0.357 0.854 0.512 CB 1.372 42 residues pruned to eliminate duplicates Z: 41 20.165 2.013 0.635 0.377 0.875 0.575 CB 1.262 41 residues pruned to eliminate duplicates Z: 24 14.610 1.956 0.834 0.372 0.783 0.609 CB 1.244 24 residues pruned to eliminate duplicates Z: 50 29.773 2.110 0.839 0.401 0.898 0.633 CB 1.354 50 residues pruned to eliminate duplicates Z: 30 15.567 1.982 0.806 0.362 0.862 0.586 CB 1.087 30 residues pruned to eliminate duplicates Z: 24 18.087 2.038 0.966 0.391 0.826 0.565 CB 1.279 24 residues pruned to eliminate duplicates Z: 13 17.258 2.081 1.080 0.488 0.833 0.583 CB 1.397 13 residues pruned to eliminate duplicates Z: 56 27.548 2.119 0.678 0.372 0.836 0.618 CB 1.433 64 residues pruned to eliminate duplicates Z: 40 20.443 2.082 0.675 0.338 0.821 0.538 CB 1.366 40 residues pruned to eliminate duplicates Z: 69 31.398 2.168 0.776 0.381 0.809 0.559 CB 1.388 69 residues pruned to eliminate duplicates Z: 23 12.093 2.021 0.653 0.267 0.818 0.409 CB 1.230 23 residues pruned to eliminate duplicates Z: 36 19.391 2.109 0.517 0.367 0.857 0.571 CB 1.379 36 residues pruned to eliminate duplicates Z: 56 29.427 2.126 0.670 0.401 0.891 0.600 CB 1.392 56 residues pruned to eliminate duplicates Z: 23 11.961 1.937 0.672 0.268 0.773 0.364 CB 1.326 23 residues pruned to eliminate duplicates Z: 42 20.648 2.052 0.623 0.370 0.902 0.585 CB 1.234 42 residues pruned to eliminate duplicates Z: 49 24.633 2.060 0.680 0.362 0.854 0.562 CB 1.396 49 residues pruned to eliminate duplicates Z: 36 17.446 2.072 0.449 0.334 0.857 0.457 CB 1.374 36 residues pruned to eliminate duplicates Z: 16 10.699 1.962 0.661 0.189 0.867 0.600 CB 1.419 16 residues pruned to eliminate duplicates Z: 33 15.091 2.013 0.591 0.320 0.812 0.625 CB 1.251 33 residues pruned to eliminate duplicates Z: 21 11.174 2.030 0.425 0.270 0.900 0.500 CB 1.247 21 residues pruned to eliminate duplicates Z: 67 34.232 2.111 0.698 0.411 0.879 0.652 CB 1.468 67 residues pruned to eliminate duplicates Z: 29 15.500 2.112 0.302 0.321 0.857 0.714 CB 1.515 29 residues pruned to eliminate duplicates Z: 73 29.753 2.091 0.636 0.378 0.847 0.611 CB 1.378 73 residues pruned to eliminate duplicates Z: 30 16.442 2.075 0.372 0.326 0.897 0.552 CB 1.447 30 residues pruned to eliminate duplicates Z: 39 19.139 2.042 0.472 0.350 0.895 0.605 CB 1.358 39 residues pruned to eliminate duplicates Z: 42 26.422 2.077 0.703 0.422 0.927 0.610 CB 1.365 42 residues pruned to eliminate duplicates Z: 31 19.725 2.033 0.793 0.373 0.800 0.567 CB 1.414 31 residues pruned to eliminate duplicates Z: 61 28.310 2.108 0.668 0.385 0.817 0.550 CB 1.438 61 residues pruned to eliminate duplicates Z: 30 14.442 1.991 0.510 0.327 0.862 0.483 CB 1.252 30 residues pruned to eliminate duplicates Z: 18 17.550 2.173 0.500 0.481 0.941 0.647 CB 1.415 18 residues pruned to eliminate duplicates Z: 53 23.362 2.018 0.657 0.363 0.827 0.596 CB 1.357 53 residues pruned to eliminate duplicates Z: 37 18.039 2.087 0.447 0.345 0.861 0.556 CB 1.367 37 residues pruned to eliminate duplicates Z: 16 14.083 2.197 0.362 0.481 0.867 0.533 CB 1.429 16 residues pruned to eliminate duplicates Z: 30 16.642 2.086 0.430 0.348 0.897 0.552 CB 1.363 30 residues pruned to eliminate duplicates Z: 29 18.700 2.097 0.486 0.340 0.893 0.571 CB 1.511 29 residues pruned to eliminate duplicates Z: 36 22.013 2.057 0.618 0.326 0.914 0.629 CB 1.481 56 residues pruned to eliminate duplicates Z: 36 18.404 2.080 0.498 0.322 0.886 0.486 CB 1.370 36 residues pruned to eliminate duplicates Z: 30 17.968 2.063 0.549 0.318 0.931 0.586 CB 1.371 30 residues pruned to eliminate duplicates Z: 51 26.813 2.078 0.736 0.378 0.860 0.480 CB 1.392 51 residues pruned to eliminate duplicates Z: 42 17.723 2.018 0.492 0.333 0.854 0.610 CB 1.292 42 residues pruned to eliminate duplicates Z: 44 24.138 2.130 0.599 0.338 0.907 0.605 CB 1.421 52 residues pruned to eliminate duplicates Z: 49 23.793 2.080 0.639 0.316 0.875 0.521 CB 1.412 49 residues pruned to eliminate duplicates Z: 44 22.975 2.130 0.550 0.346 0.884 0.512 CB 1.420 44 residues pruned to eliminate duplicates Z: 49 22.705 2.067 0.570 0.343 0.896 0.604 CB 1.337 49 residues pruned to eliminate duplicates Z: 58 24.512 2.061 0.598 0.344 0.842 0.561 CB 1.388 58 residues pruned to eliminate duplicates Z: 37 17.810 2.097 0.458 0.332 0.889 0.611 CB 1.313 37 residues pruned to eliminate duplicates Z: 12 14.466 2.140 0.613 0.496 0.909 0.636 CB 1.395 Z: 6 8.097 1.891 0.517 0.557 0.800 0.600 CB 1.493 7 residues pruned to eliminate duplicates Z: 6 4.009 1.813 0.483 0.267 1.000 0.400 CB 0.868 6 residues pruned to eliminate duplicates Z: 8 18.255 2.250 0.670 0.582 1.000 0.857 CB 1.698 8 residues pruned to eliminate duplicates Z: 36 18.873 2.101 0.664 0.270 0.886 0.514 CB 1.337 36 residues pruned to eliminate duplicates Z: 60 29.053 2.113 0.613 0.336 0.915 0.492 CB 1.450 60 residues pruned to eliminate duplicates Z: 29 19.484 2.086 0.632 0.334 0.857 0.357 CB 1.512 29 residues pruned to eliminate duplicates Z: 12 13.339 2.093 0.787 0.377 0.818 0.364 CB 1.499 12 residues pruned to eliminate duplicates Z: 44 28.245 2.120 0.759 0.363 0.930 0.465 CB 1.439 44 residues pruned to eliminate duplicates Z: 32 22.985 2.076 0.815 0.380 0.935 0.452 CB 1.332 32 residues pruned to eliminate duplicates Z: 19 16.464 2.066 0.876 0.378 0.889 0.389 CB 1.283 19 residues pruned to eliminate duplicates Z: 34 23.240 1.979 0.872 0.380 0.879 0.333 CB 1.412 34 residues pruned to eliminate duplicates Z: 17 14.246 2.015 0.713 0.352 0.938 0.438 CB 1.291 17 residues pruned to eliminate duplicates Z: 28 12.620 1.829 0.274 0.328 0.926 0.444 CB 1.360 28 residues pruned to eliminate duplicates Z: 45 29.596 2.126 0.792 0.353 0.932 0.455 CB 1.474 45 residues pruned to eliminate duplicates Z: 55 33.668 2.169 0.680 0.410 0.944 0.519 CB 1.463 55 residues pruned to eliminate duplicates Z: 27 17.628 1.961 0.614 0.396 0.962 0.423 CB 1.267 27 residues pruned to eliminate duplicates Z: 28 15.811 1.953 0.566 0.370 0.852 0.519 CB 1.343 28 residues pruned to eliminate duplicates Z: 35 26.165 2.181 0.814 0.380 0.853 0.529 CB 1.511 35 residues pruned to eliminate duplicates Z: 56 34.314 2.178 0.813 0.368 0.909 0.582 CB 1.484 56 residues pruned to eliminate duplicates Z: 26 14.706 1.952 0.569 0.359 0.880 0.400 CB 1.271 26 residues pruned to eliminate duplicates Z: 26 15.598 1.998 0.750 0.320 0.880 0.400 CB 1.236 26 residues pruned to eliminate duplicates Z: 28 14.678 1.953 0.728 0.289 0.815 0.370 CB 1.303 28 residues pruned to eliminate duplicates Z: 26 15.170 1.977 0.571 0.356 0.840 0.400 CB 1.358 26 residues pruned to eliminate duplicates Z: 34 15.691 1.970 0.787 0.306 0.727 0.364 CB 1.324 34 residues pruned to eliminate duplicates Z: 26 13.607 1.982 0.586 0.312 0.880 0.360 CB 1.211 26 residues pruned to eliminate duplicates Z: 79 24.928 1.996 0.525 0.343 0.859 0.513 CB 1.280 52 residues pruned to eliminate duplicates Z: 6 2.669 1.420 0.352 0.305 1.000 0.400 CA 0.772 6 residues pruned to eliminate duplicates Z: 26 15.690 2.013 0.648 0.351 0.920 0.520 CB 1.208 26 residues pruned to eliminate duplicates Z: 31 19.978 2.118 0.748 0.353 0.867 0.400 CB 1.332 24 residues pruned to eliminate duplicates Z: 7 3.719 1.519 0.617 0.362 0.667 0.167 N 1.076 7 residues pruned to eliminate duplicates Z: 25 15.143 1.997 0.620 0.360 0.917 0.542 CB 1.212 25 residues pruned to eliminate duplicates Z: 17 8.074 1.817 0.457 0.255 0.875 0.250 CB 1.155 17 residues pruned to eliminate duplicates Z: 7 7.714 1.710 0.337 0.484 1.000 0.667 CA 1.400 Z: 6 7.766 2.025 0.554 0.431 1.000 0.800 CB 1.184 3 residues pruned to eliminate duplicates Z: 7 5.344 1.626 0.483 0.488 1.000 0.667 CA 0.915 4 residues pruned to eliminate duplicates Z: 6 4.510 1.332 1.035 0.472 1.000 0.800 C 0.765 246 residues left after pruning, divided into chains as follows: A: 10 B: 13 C: 7 D: 196 E: 9 F: 11 CC for partial structure against native data = 38.15 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.387, Connect. = 0.732 for dens.mod. cycle 1 = 0.300, Contrast = 0.448, Connect. = 0.756 for dens.mod. cycle 2 = 0.300, Contrast = 0.537, Connect. = 0.784 for dens.mod. cycle 3 = 0.300, Contrast = 0.546, Connect. = 0.787 for dens.mod. cycle 4 = 0.300, Contrast = 0.558, Connect. = 0.789 for dens.mod. cycle 5 = 0.300, Contrast = 0.566, Connect. = 0.792 for dens.mod. cycle 6 = 0.300, Contrast = 0.573, Connect. = 0.793 for dens.mod. cycle 7 = 0.300, Contrast = 0.579, Connect. = 0.795 for dens.mod. cycle 8 = 0.300, Contrast = 0.583, Connect. = 0.795 for dens.mod. cycle 9 = 0.300, Contrast = 0.587, Connect. = 0.796 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2022 peaks > 0.5 sigma used to seed fragment search Space for about 314 unique residues taking solvent into account 383 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 31 29.358 2.129 0.944 0.408 0.867 0.467 CB 1.645 B: 27 16.221 1.960 0.645 0.378 0.923 0.538 CB 1.218 C: 27 13.443 1.894 0.552 0.316 0.962 0.500 CB 1.143 25 residues pruned to eliminate duplicates D: 27 11.848 1.878 0.422 0.347 0.885 0.462 CB 1.162 15 residues pruned to eliminate duplicates E: 57 32.375 2.169 0.739 0.383 0.875 0.607 CB 1.484 31 residues pruned to eliminate duplicates F: 30 29.101 2.169 0.886 0.432 0.897 0.586 CB 1.581 31 residues pruned to eliminate duplicates G: 45 26.964 2.221 0.578 0.356 0.932 0.500 CB 1.454 H: 24 11.804 1.903 0.450 0.300 0.913 0.478 CB 1.220 I: 11 16.938 2.081 0.715 0.562 0.900 0.600 CB 1.571 J: 24 22.112 2.077 0.654 0.421 1.000 0.652 CB 1.457 23 residues pruned to eliminate duplicates K: 11 20.018 1.998 0.748 0.631 1.000 0.700 CA 1.602 11 residues pruned to eliminate duplicates L: 128 45.518 2.184 0.706 0.367 0.858 0.559 CB 1.457 112 residues pruned to eliminate duplicates M: 29 15.862 2.052 0.448 0.353 0.929 0.607 CB 1.274 N: 29 21.721 2.120 0.814 0.375 0.893 0.571 CB 1.365 29 residues pruned to eliminate duplicates O: 24 15.966 2.216 0.644 0.395 0.739 0.478 CB 1.382 P: 31 25.762 2.117 0.822 0.397 0.900 0.533 CB 1.510 31 residues pruned to eliminate duplicates Q: 22 19.202 1.907 0.831 0.535 0.905 0.571 CB 1.281 R: 29 29.468 2.219 0.925 0.411 0.893 0.536 CB 1.603 29 residues pruned to eliminate duplicates S: 12 16.590 2.065 0.681 0.542 0.909 0.636 CB 1.522 12 residues pruned to eliminate duplicates T: 17 14.429 1.960 0.602 0.456 0.938 0.562 CA 1.282 17 residues pruned to eliminate duplicates U: 37 32.126 2.128 0.891 0.423 0.889 0.556 CB 1.621 35 residues pruned to eliminate duplicates V: 12 18.217 2.019 0.753 0.504 1.000 0.636 CB 1.547 12 residues pruned to eliminate duplicates W: 11 21.211 2.005 1.015 0.533 1.000 0.600 CB 1.607 11 residues pruned to eliminate duplicates X: 6 7.697 2.053 0.690 0.295 0.800 0.600 CB 1.560 6 residues pruned to eliminate duplicates Y: 9 6.871 2.021 0.261 0.386 0.875 0.625 CB 1.229 10 residues pruned to eliminate duplicates Z: 33 24.816 2.209 0.672 0.366 0.906 0.625 CA 1.514 33 residues pruned to eliminate duplicates Z: 53 31.963 2.151 0.770 0.367 0.923 0.558 CB 1.455 53 residues pruned to eliminate duplicates Z: 23 19.802 2.199 0.775 0.442 0.818 0.455 CB 1.404 25 residues pruned to eliminate duplicates Z: 8 9.314 1.985 0.595 0.606 0.857 0.571 CB 1.173 8 residues pruned to eliminate duplicates Z: 19 22.872 2.160 0.926 0.425 0.889 0.556 CB 1.576 21 residues pruned to eliminate duplicates Z: 25 15.949 2.075 0.504 0.325 0.875 0.542 CB 1.444 25 residues pruned to eliminate duplicates Z: 84 41.614 2.230 0.743 0.360 0.916 0.518 CB 1.492 84 residues pruned to eliminate duplicates Z: 10 10.782 1.891 0.560 0.459 0.889 0.667 CB 1.429 10 residues pruned to eliminate duplicates Z: 57 35.437 2.238 0.747 0.334 0.929 0.589 CB 1.563 57 residues pruned to eliminate duplicates Z: 6 5.334 1.794 0.167 0.684 0.800 0.800 CA 1.203 Z: 10 11.741 2.041 0.670 0.473 0.778 0.667 CB 1.517 11 residues pruned to eliminate duplicates Z: 31 20.861 2.030 0.829 0.404 0.833 0.633 CB 1.362 31 residues pruned to eliminate duplicates Z: 10 19.915 2.111 0.699 0.687 1.000 0.889 CA 1.559 11 residues pruned to eliminate duplicates Z: 27 10.902 1.785 0.475 0.245 0.846 0.615 CB 1.289 27 residues pruned to eliminate duplicates Z: 10 9.305 1.878 0.860 0.423 0.778 0.667 CB 1.237 10 residues pruned to eliminate duplicates Z: 18 19.335 2.039 0.868 0.444 0.824 0.706 CB 1.584 18 residues pruned to eliminate duplicates Z: 20 20.703 2.165 0.913 0.479 0.842 0.526 CB 1.391 20 residues pruned to eliminate duplicates Z: 31 18.018 2.153 0.626 0.296 0.833 0.400 CB 1.417 31 residues pruned to eliminate duplicates Z: 28 16.947 1.909 0.522 0.343 0.963 0.444 CB 1.383 28 residues pruned to eliminate duplicates Z: 15 6.455 2.031 -0.004 0.308 0.857 0.643 CB 1.232 15 residues pruned to eliminate duplicates Z: 12 17.297 2.131 0.519 0.550 1.000 0.545 CB 1.533 23 residues pruned to eliminate duplicates Z: 30 15.670 2.105 0.628 0.299 0.759 0.483 CB 1.401 30 residues pruned to eliminate duplicates Z: 33 23.584 2.040 0.683 0.406 0.906 0.531 CB 1.479 37 residues pruned to eliminate duplicates Z: 30 27.950 2.195 1.071 0.457 0.828 0.586 CB 1.443 29 residues pruned to eliminate duplicates Z: 12 13.378 2.112 0.716 0.469 0.818 0.545 CA 1.404 12 residues pruned to eliminate duplicates Z: 10 19.174 2.148 0.702 0.631 1.000 0.778 CA 1.545 10 residues pruned to eliminate duplicates Z: 39 32.550 2.146 0.812 0.452 0.921 0.632 CB 1.549 39 residues pruned to eliminate duplicates Z: 42 23.932 2.169 0.597 0.332 0.878 0.512 CB 1.477 42 residues pruned to eliminate duplicates Z: 36 23.233 2.214 0.636 0.386 0.800 0.543 CB 1.529 36 residues pruned to eliminate duplicates Z: 147 51.331 2.173 0.713 0.373 0.918 0.534 CB 1.424 148 residues pruned to eliminate duplicates Z: 23 14.008 1.903 0.697 0.362 0.909 0.591 CB 1.180 23 residues pruned to eliminate duplicates Z: 108 45.473 2.204 0.712 0.382 0.916 0.561 CB 1.442 108 residues pruned to eliminate duplicates Z: 29 28.780 2.153 0.830 0.452 0.893 0.607 CB 1.624 29 residues pruned to eliminate duplicates Z: 50 26.074 2.139 0.611 0.396 0.837 0.571 CB 1.442 51 residues pruned to eliminate duplicates Z: 27 21.607 2.200 0.635 0.333 0.923 0.615 CB 1.531 27 residues pruned to eliminate duplicates Z: 25 15.882 1.892 0.630 0.376 0.917 0.625 CB 1.310 25 residues pruned to eliminate duplicates Z: 36 17.035 2.071 0.460 0.303 0.857 0.514 CB 1.383 36 residues pruned to eliminate duplicates Z: 12 14.441 2.058 0.742 0.355 0.818 0.455 CB 1.736 12 residues pruned to eliminate duplicates Z: 33 20.978 2.132 0.486 0.353 0.938 0.531 CB 1.464 33 residues pruned to eliminate duplicates Z: 36 32.192 2.261 0.876 0.434 0.914 0.714 CB 1.503 36 residues pruned to eliminate duplicates Z: 11 20.192 1.983 0.924 0.593 1.000 0.800 CB 1.531 11 residues pruned to eliminate duplicates Z: 12 9.621 1.741 0.682 0.437 0.909 0.727 CB 1.163 12 residues pruned to eliminate duplicates Z: 17 21.070 2.120 0.708 0.507 0.875 0.562 CB 1.651 20 residues pruned to eliminate duplicates Z: 8 10.541 1.985 0.940 0.537 0.714 0.714 CB 1.397 Z: 25 18.391 1.989 0.769 0.373 0.917 0.583 CB 1.334 25 residues pruned to eliminate duplicates Z: 28 34.505 2.256 0.943 0.459 0.926 0.593 CB 1.706 28 residues pruned to eliminate duplicates Z: 7 13.818 1.966 0.888 0.732 0.833 0.833 C 1.481 7 residues pruned to eliminate duplicates Z: 30 29.938 2.186 0.886 0.410 0.862 0.586 CA 1.719 30 residues pruned to eliminate duplicates Z: 20 17.769 2.085 0.794 0.341 0.895 0.368 CB 1.448 20 residues pruned to eliminate duplicates Z: 7 10.147 1.872 1.102 0.638 0.833 0.833 CA 1.110 Z: 28 11.920 1.802 0.656 0.272 0.889 0.556 CB 1.120 28 residues pruned to eliminate duplicates Z: 18 9.221 1.819 0.374 0.254 0.882 0.412 CB 1.345 18 residues pruned to eliminate duplicates Z: 9 11.067 1.846 0.539 0.492 0.875 0.750 CB 1.587 9 residues pruned to eliminate duplicates Z: 31 32.777 2.134 0.874 0.439 0.967 0.600 CB 1.650 31 residues pruned to eliminate duplicates Z: 13 15.517 1.978 0.623 0.455 1.000 0.583 CB 1.461 11 residues pruned to eliminate duplicates Z: 50 29.366 2.193 0.646 0.378 0.898 0.653 CB 1.474 50 residues pruned to eliminate duplicates Z: 16 17.232 2.151 0.832 0.492 0.800 0.667 CA 1.422 16 residues pruned to eliminate duplicates Z: 87 42.736 2.176 0.778 0.415 0.895 0.663 CB 1.455 87 residues pruned to eliminate duplicates Z: 44 25.812 2.095 0.670 0.394 0.860 0.535 CB 1.462 44 residues pruned to eliminate duplicates Z: 12 13.554 1.919 0.790 0.535 0.818 0.727 CB 1.406 12 residues pruned to eliminate duplicates Z: 15 7.760 1.818 0.525 0.417 0.786 0.643 CB 1.039 15 residues pruned to eliminate duplicates Z: 17 9.267 1.807 0.491 0.307 0.812 0.438 CB 1.313 17 residues pruned to eliminate duplicates Z: 21 14.483 1.866 0.783 0.514 0.800 0.650 CB 1.201 21 residues pruned to eliminate duplicates Z: 34 23.771 2.128 0.711 0.315 0.939 0.515 CB 1.484 34 residues pruned to eliminate duplicates Z: 9 8.602 1.959 0.347 0.380 1.000 0.750 CB 1.310 9 residues pruned to eliminate duplicates Z: 39 20.603 2.013 0.512 0.384 0.947 0.632 CB 1.312 35 residues pruned to eliminate duplicates Z: 30 26.303 2.072 0.849 0.406 0.897 0.586 CB 1.570 30 residues pruned to eliminate duplicates Z: 32 25.135 2.073 0.903 0.362 0.871 0.581 CB 1.525 32 residues pruned to eliminate duplicates Z: 8 7.387 1.888 0.229 0.569 1.000 0.714 CA 1.126 8 residues pruned to eliminate duplicates Z: 40 21.435 2.036 0.718 0.355 0.897 0.564 CB 1.280 40 residues pruned to eliminate duplicates Z: 46 29.837 2.172 0.746 0.386 0.911 0.600 CB 1.452 46 residues pruned to eliminate duplicates Z: 8 22.662 1.993 1.069 0.765 1.000 0.857 CB 1.642 8 residues pruned to eliminate duplicates Z: 45 22.277 2.004 0.651 0.356 0.932 0.545 CB 1.272 48 residues pruned to eliminate duplicates Z: 12 9.475 1.772 0.808 0.348 0.818 0.727 CB 1.284 12 residues pruned to eliminate duplicates Z: 13 4.599 1.858 0.433 0.302 0.667 0.250 CB 0.933 13 residues pruned to eliminate duplicates Z: 21 11.531 2.020 0.480 0.329 0.800 0.500 CA 1.299 21 residues pruned to eliminate duplicates Z: 10 5.214 1.490 0.602 0.622 0.778 0.667 CA 0.834 Z: 30 31.078 2.167 0.831 0.432 0.931 0.586 CB 1.676 30 residues pruned to eliminate duplicates Z: 24 16.013 2.186 0.583 0.390 0.783 0.478 CB 1.385 24 residues pruned to eliminate duplicates Z: 12 13.828 1.864 0.832 0.525 1.000 0.545 CB 1.191 12 residues pruned to eliminate duplicates Z: 15 12.703 2.079 0.585 0.375 0.857 0.429 CB 1.373 15 residues pruned to eliminate duplicates Z: 10 5.134 1.806 0.458 0.254 0.778 0.222 CB 1.108 10 residues pruned to eliminate duplicates Z: 30 29.047 2.161 0.921 0.399 0.897 0.483 CB 1.611 30 residues pruned to eliminate duplicates Z: 19 18.670 2.344 0.555 0.310 0.889 0.444 CB 1.676 19 residues pruned to eliminate duplicates Z: 7 6.986 1.924 0.575 0.500 0.833 0.667 CB 1.130 Z: 20 14.757 1.882 0.764 0.436 0.789 0.474 CB 1.380 30 residues pruned to eliminate duplicates Z: 61 24.247 1.964 0.701 0.314 0.850 0.517 CB 1.354 61 residues pruned to eliminate duplicates Z: 18 13.944 1.805 0.729 0.582 0.941 0.588 CB 1.064 18 residues pruned to eliminate duplicates Z: 28 17.238 2.056 0.503 0.337 0.963 0.593 CB 1.332 28 residues pruned to eliminate duplicates Z: 68 33.036 2.134 0.807 0.387 0.851 0.597 CB 1.387 68 residues pruned to eliminate duplicates Z: 18 15.474 1.919 0.628 0.587 0.882 0.647 CB 1.253 19 residues pruned to eliminate duplicates Z: 12 10.225 1.961 0.581 0.436 0.818 0.545 CB 1.299 12 residues pruned to eliminate duplicates Z: 8 2.701 1.638 0.248 0.471 0.571 0.429 CB 0.900 Z: 52 25.909 1.990 0.793 0.361 0.863 0.529 CB 1.369 52 residues pruned to eliminate duplicates Z: 10 7.149 1.590 1.077 0.516 0.778 0.667 CA 0.913 10 residues pruned to eliminate duplicates Z: 35 13.294 1.837 0.430 0.308 0.853 0.529 CB 1.259 35 residues pruned to eliminate duplicates Z: 19 23.302 2.137 0.872 0.366 1.000 0.444 CB 1.586 19 residues pruned to eliminate duplicates Z: 12 7.857 1.364 0.612 0.602 0.909 0.727 N 1.076 Z: 47 34.478 2.185 0.848 0.406 0.935 0.630 CB 1.487 47 residues pruned to eliminate duplicates Z: 17 12.505 1.797 0.572 0.450 0.938 0.688 CB 1.243 17 residues pruned to eliminate duplicates Z: 81 40.097 2.249 0.660 0.354 0.925 0.500 CB 1.520 81 residues pruned to eliminate duplicates Z: 48 25.182 2.104 0.711 0.334 0.894 0.404 CB 1.369 60 residues pruned to eliminate duplicates Z: 33 12.662 1.776 0.416 0.396 0.844 0.500 CB 1.177 33 residues pruned to eliminate duplicates Z: 47 26.995 2.207 0.689 0.379 0.848 0.565 CB 1.434 47 residues pruned to eliminate duplicates Z: 8 6.738 1.618 0.562 0.781 0.857 0.857 CB 0.918 8 residues pruned to eliminate duplicates Z: 13 7.838 1.799 0.730 0.397 0.750 0.500 CB 1.080 13 residues pruned to eliminate duplicates Z: 9 10.136 2.038 0.756 0.291 0.875 0.500 CB 1.448 9 residues pruned to eliminate duplicates Z: 40 23.948 2.062 0.672 0.372 0.949 0.641 CB 1.344 40 residues pruned to eliminate duplicates Z: 28 20.215 1.987 0.792 0.414 0.926 0.630 CB 1.292 28 residues pruned to eliminate duplicates Z: 96 33.408 2.083 0.662 0.318 0.842 0.442 CB 1.438 96 residues pruned to eliminate duplicates Z: 17 13.400 2.074 0.438 0.333 0.938 0.562 CB 1.439 6 residues pruned to eliminate duplicates Z: 9 12.763 2.055 0.676 0.594 0.750 0.750 CA 1.597 9 residues pruned to eliminate duplicates Z: 81 32.722 2.132 0.623 0.316 0.875 0.562 CB 1.481 81 residues pruned to eliminate duplicates Z: 33 32.068 2.060 0.894 0.433 1.000 0.625 CB 1.557 33 residues pruned to eliminate duplicates Z: 47 25.856 2.138 0.643 0.318 0.935 0.478 CB 1.419 47 residues pruned to eliminate duplicates Z: 25 14.094 1.971 0.602 0.389 0.833 0.583 CB 1.229 25 residues pruned to eliminate duplicates Z: 31 20.287 2.046 0.530 0.504 0.867 0.600 CB 1.360 31 residues pruned to eliminate duplicates Z: 27 20.140 2.168 0.602 0.306 0.885 0.500 CB 1.595 27 residues pruned to eliminate duplicates Z: 7 3.533 1.716 0.186 0.330 0.833 0.167 CB 1.025 7 residues pruned to eliminate duplicates Z: 40 20.437 2.025 0.575 0.339 0.923 0.615 CB 1.325 40 residues pruned to eliminate duplicates Z: 13 12.396 1.947 0.648 0.485 0.917 0.583 CA 1.234 13 residues pruned to eliminate duplicates Z: 38 29.348 2.104 0.737 0.464 0.919 0.595 CB 1.490 38 residues pruned to eliminate duplicates Z: 36 33.017 2.225 0.794 0.455 0.886 0.657 CB 1.653 36 residues pruned to eliminate duplicates Z: 73 37.644 2.204 0.623 0.393 0.944 0.611 CB 1.470 73 residues pruned to eliminate duplicates Z: 48 22.336 2.070 0.697 0.364 0.830 0.511 CB 1.294 48 residues pruned to eliminate duplicates Z: 24 15.861 2.119 0.603 0.401 0.783 0.696 CB 1.381 24 residues pruned to eliminate duplicates Z: 7 4.018 1.410 0.239 0.544 1.000 0.667 CB 0.900 Z: 21 13.069 2.085 0.479 0.296 0.850 0.500 CB 1.401 21 residues pruned to eliminate duplicates Z: 37 24.073 2.232 0.562 0.350 0.889 0.667 CB 1.524 37 residues pruned to eliminate duplicates Z: 8 15.244 1.951 0.843 0.712 0.857 0.714 CB 1.543 8 residues pruned to eliminate duplicates Z: 18 21.657 2.166 0.813 0.468 0.882 0.647 CB 1.566 18 residues pruned to eliminate duplicates Z: 35 21.590 2.110 0.690 0.360 0.853 0.529 CB 1.416 34 residues pruned to eliminate duplicates Z: 22 18.406 2.167 0.681 0.288 0.857 0.571 CA 1.632 22 residues pruned to eliminate duplicates Z: 15 10.355 1.969 0.243 0.511 0.929 0.500 CB 1.204 15 residues pruned to eliminate duplicates Z: 15 12.366 1.927 0.734 0.412 0.786 0.500 CB 1.381 15 residues pruned to eliminate duplicates Z: 9 5.067 1.699 0.306 0.376 0.750 0.375 CB 1.229 9 residues pruned to eliminate duplicates Z: 25 23.785 2.317 0.674 0.344 0.875 0.625 CB 1.695 25 residues pruned to eliminate duplicates Z: 21 12.197 1.971 0.432 0.446 0.850 0.700 CB 1.202 21 residues pruned to eliminate duplicates Z: 7 2.754 1.495 1.365 0.400 0.667 0.500 N 0.530 Z: 11 10.474 1.978 0.613 0.302 0.800 0.700 CB 1.618 11 residues pruned to eliminate duplicates Z: 44 29.795 2.109 0.825 0.427 0.814 0.651 CB 1.565 44 residues pruned to eliminate duplicates Z: 19 26.461 2.112 0.930 0.525 1.000 0.722 CB 1.493 19 residues pruned to eliminate duplicates Z: 7 4.371 1.686 0.567 0.660 0.667 0.667 CB 0.873 7 residues pruned to eliminate duplicates Z: 47 28.539 2.103 0.715 0.343 0.957 0.522 CB 1.447 47 residues pruned to eliminate duplicates Z: 7 11.941 1.854 1.122 0.677 0.833 0.833 CA 1.263 7 residues pruned to eliminate duplicates Z: 13 7.649 1.827 0.781 0.467 0.667 0.417 CA 1.053 13 residues pruned to eliminate duplicates Z: 11 26.183 2.016 1.110 0.670 1.000 0.600 C 1.663 11 residues pruned to eliminate duplicates Z: 6 3.120 1.472 0.010 0.488 1.000 0.600 C 0.950 Z: 20 10.985 2.047 0.426 0.251 0.895 0.684 CB 1.285 20 residues pruned to eliminate duplicates Z: 32 15.851 1.957 0.545 0.313 0.935 0.581 CB 1.239 32 residues pruned to eliminate duplicates Z: 9 2.203 1.519 -0.145 0.468 0.875 0.500 CB 0.708 Z: 49 27.105 2.156 0.567 0.375 0.917 0.604 CB 1.443 49 residues pruned to eliminate duplicates Z: 20 24.669 2.076 1.081 0.420 0.947 0.632 CB 1.504 20 residues pruned to eliminate duplicates Z: 37 25.819 2.114 0.725 0.353 0.944 0.528 CB 1.465 37 residues pruned to eliminate duplicates Z: 7 7.414 2.154 0.584 0.435 0.833 0.667 CA 1.139 7 residues pruned to eliminate duplicates Z: 30 12.722 1.930 0.520 0.314 0.793 0.517 CB 1.248 30 residues pruned to eliminate duplicates Z: 41 20.586 1.991 0.690 0.344 0.825 0.525 CB 1.390 41 residues pruned to eliminate duplicates Z: 9 7.790 1.743 0.747 0.453 0.875 0.750 CB 1.084 9 residues pruned to eliminate duplicates Z: 6 7.048 1.826 0.414 0.730 1.000 0.600 CB 0.993 Z: 23 17.734 2.135 0.717 0.278 0.909 0.500 CB 1.458 23 residues pruned to eliminate duplicates Z: 37 18.190 1.965 0.589 0.340 0.917 0.556 CB 1.261 37 residues pruned to eliminate duplicates Z: 69 42.291 2.206 0.851 0.405 0.882 0.529 CB 1.573 69 residues pruned to eliminate duplicates Z: 6 14.701 1.957 0.944 0.724 1.000 0.800 CB 1.412 7 residues pruned to eliminate duplicates Z: 24 24.880 2.124 0.952 0.413 0.870 0.565 CB 1.576 24 residues pruned to eliminate duplicates Z: 15 17.319 2.240 0.712 0.439 0.857 0.643 CA 1.500 15 residues pruned to eliminate duplicates Z: 26 12.710 1.855 0.446 0.444 0.800 0.680 CA 1.255 26 residues pruned to eliminate duplicates Z: 19 21.062 2.001 1.225 0.496 0.833 0.722 CB 1.344 19 residues pruned to eliminate duplicates Z: 6 2.556 1.489 -0.223 0.574 0.800 0.800 CB 1.150 Z: 25 18.278 2.020 0.813 0.432 0.792 0.625 CB 1.380 25 residues pruned to eliminate duplicates Z: 19 15.081 1.978 0.741 0.344 0.944 0.389 CB 1.295 19 residues pruned to eliminate duplicates Z: 21 8.636 1.860 0.215 0.313 0.900 0.600 CB 1.167 21 residues pruned to eliminate duplicates Z: 7 4.951 1.654 -0.036 0.737 1.000 0.833 CB 1.025 6 residues pruned to eliminate duplicates Z: 10 4.260 1.622 0.227 0.398 0.778 0.444 CA 1.021 10 residues pruned to eliminate duplicates Z: 21 16.377 2.011 0.648 0.349 0.950 0.600 CB 1.370 21 residues pruned to eliminate duplicates Z: 51 26.212 2.109 0.717 0.380 0.820 0.580 CB 1.419 51 residues pruned to eliminate duplicates Z: 8 3.338 1.524 0.501 0.213 0.714 0.429 C 1.083 6 residues pruned to eliminate duplicates Z: 10 8.539 2.076 0.264 0.344 0.889 0.556 CB 1.446 10 residues pruned to eliminate duplicates Z: 7 5.762 1.301 0.370 0.662 1.000 0.667 O 1.135 7 residues pruned to eliminate duplicates Z: 10 13.144 1.985 0.614 0.525 1.000 0.778 CB 1.334 12 residues pruned to eliminate duplicates Z: 59 27.587 2.049 0.713 0.414 0.845 0.672 CB 1.337 59 residues pruned to eliminate duplicates Z: 8 2.648 1.494 0.438 0.302 0.571 0.429 CA 1.017 Z: 33 18.874 2.129 0.483 0.259 0.844 0.500 CB 1.650 33 residues pruned to eliminate duplicates Z: 29 30.605 2.172 0.993 0.457 0.893 0.643 CB 1.564 29 residues pruned to eliminate duplicates Z: 29 32.577 2.189 0.973 0.449 0.929 0.607 CB 1.618 29 residues pruned to eliminate duplicates Z: 13 8.281 1.785 0.471 0.374 0.917 0.500 CB 1.136 13 residues pruned to eliminate duplicates Z: 31 36.805 2.182 0.889 0.507 1.000 0.600 CB 1.619 31 residues pruned to eliminate duplicates Z: 8 15.216 2.136 0.865 0.622 1.000 0.714 CB 1.287 8 residues pruned to eliminate duplicates Z: 8 12.789 1.841 1.085 0.593 0.857 0.714 CB 1.344 8 residues pruned to eliminate duplicates Z: 36 22.882 2.115 0.774 0.410 0.857 0.600 CB 1.321 36 residues pruned to eliminate duplicates Z: 40 25.210 2.106 0.713 0.437 0.846 0.564 CB 1.411 40 residues pruned to eliminate duplicates Z: 18 9.408 1.659 0.447 0.342 0.941 0.294 CB 1.199 18 residues pruned to eliminate duplicates Z: 12 4.288 1.599 0.413 0.217 0.818 0.364 CB 0.976 12 residues pruned to eliminate duplicates Z: 51 29.960 2.074 0.746 0.326 0.940 0.540 CB 1.507 51 residues pruned to eliminate duplicates Z: 96 46.996 2.206 0.795 0.394 0.916 0.537 CB 1.488 96 residues pruned to eliminate duplicates Z: 51 25.826 2.146 0.671 0.367 0.820 0.500 CB 1.433 68 residues pruned to eliminate duplicates Z: 8 12.337 2.042 0.725 0.694 0.857 0.857 CA 1.294 8 residues pruned to eliminate duplicates Z: 10 21.661 2.049 0.963 0.705 1.000 0.667 CA 1.490 12 residues pruned to eliminate duplicates Z: 7 4.629 1.579 0.597 0.248 0.833 0.667 CA 1.202 7 residues pruned to eliminate duplicates Z: 30 28.588 2.164 0.879 0.418 0.897 0.517 CB 1.586 30 residues pruned to eliminate duplicates Z: 9 20.995 2.276 0.913 0.552 1.000 0.875 CA 1.621 9 residues pruned to eliminate duplicates Z: 7 5.592 2.007 -0.138 0.512 1.000 0.667 CA 1.305 7 residues pruned to eliminate duplicates Z: 30 30.518 2.172 0.842 0.470 0.931 0.690 CB 1.568 30 residues pruned to eliminate duplicates Z: 15 15.408 1.909 0.693 0.397 0.929 0.786 CA 1.531 Z: 14 14.141 2.058 0.723 0.425 0.846 0.692 CB 1.414 14 residues pruned to eliminate duplicates 9 1.752 1.384 0.367 0.181 0.625 0.500 CA 0.769 ? Z: 22 22.938 1.934 1.021 0.492 0.905 0.619 CB 1.427 22 residues pruned to eliminate duplicates Z: 9 8.462 2.056 0.784 0.367 0.750 0.750 CA 1.254 9 residues pruned to eliminate duplicates Z: 34 18.543 2.124 0.473 0.314 0.879 0.515 CB 1.442 34 residues pruned to eliminate duplicates Z: 27 17.845 2.071 0.668 0.368 0.808 0.654 CB 1.446 20 residues pruned to eliminate duplicates Z: 16 17.020 1.920 0.842 0.440 0.867 0.467 CB 1.525 16 residues pruned to eliminate duplicates Z: 13 11.523 1.860 0.391 0.501 1.000 0.417 CA 1.285 13 residues pruned to eliminate duplicates Z: 13 11.186 1.906 0.642 0.521 0.833 0.667 CB 1.213 13 residues pruned to eliminate duplicates Z: 13 8.709 1.962 0.492 0.188 0.917 0.667 CB 1.363 13 residues pruned to eliminate duplicates Z: 6 3.699 1.326 0.367 0.451 1.000 0.600 CB 0.960 Z: 18 18.685 2.081 0.526 0.402 1.000 0.529 CA 1.582 18 residues pruned to eliminate duplicates Z: 9 6.540 1.892 0.410 0.218 0.875 0.500 CB 1.379 9 residues pruned to eliminate duplicates Z: 8 7.104 1.679 0.244 0.642 1.000 0.857 CA 1.126 8 residues pruned to eliminate duplicates Z: 31 11.600 2.011 0.240 0.325 0.867 0.567 CB 1.188 31 residues pruned to eliminate duplicates Z: 10 9.078 1.905 0.598 0.472 0.889 0.889 CA 1.151 10 residues pruned to eliminate duplicates Z: 39 25.819 2.179 0.662 0.382 0.868 0.579 CB 1.510 39 residues pruned to eliminate duplicates Z: 12 18.067 2.159 0.646 0.513 0.909 0.727 CA 1.665 12 residues pruned to eliminate duplicates Z: 8 3.690 1.296 0.296 0.414 0.857 0.286 C 1.059 Z: 8 7.172 1.728 0.436 0.542 0.857 0.714 CA 1.223 8 residues pruned to eliminate duplicates Z: 27 17.524 2.011 0.585 0.334 0.923 0.615 CB 1.400 27 residues pruned to eliminate duplicates Z: 75 29.966 2.076 0.641 0.349 0.932 0.459 CB 1.291 75 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 11 19.300 2.098 0.807 0.622 0.900 0.700 CA 1.595 11 residues pruned to eliminate duplicates Z: 12 14.872 2.047 0.976 0.460 0.818 0.545 CA 1.410 12 residues pruned to eliminate duplicates Z: 6 6.577 1.912 0.383 0.414 1.000 0.800 CB 1.217 6 residues pruned to eliminate duplicates Z: 12 10.702 1.986 0.543 0.389 0.909 0.545 CB 1.303 12 residues pruned to eliminate duplicates Z: 11 14.123 2.046 0.572 0.434 1.000 0.500 CA 1.487 11 residues pruned to eliminate duplicates Z: 10 17.804 2.174 0.738 0.494 1.000 0.556 CA 1.580 10 residues pruned to eliminate duplicates Z: 10 18.354 2.197 0.757 0.504 1.000 0.667 CA 1.579 10 residues pruned to eliminate duplicates Z: 13 13.315 2.030 0.651 0.334 0.917 0.417 CB 1.500 13 residues pruned to eliminate duplicates Z: 19 17.160 1.976 0.744 0.437 0.833 0.556 CB 1.503 19 residues pruned to eliminate duplicates Z: 30 21.179 2.101 0.812 0.361 0.897 0.517 CB 1.338 30 residues pruned to eliminate duplicates Z: 14 9.201 2.042 0.634 0.229 0.923 0.538 CB 1.136 9 residues pruned to eliminate duplicates Z: 6 3.702 1.668 0.446 0.244 0.600 0.000 CA 1.538 6 residues pruned to eliminate duplicates Z: 19 16.487 2.112 0.676 0.336 0.944 0.611 CB 1.391 19 residues pruned to eliminate duplicates Z: 29 25.693 2.132 0.869 0.395 0.929 0.571 CB 1.466 29 residues pruned to eliminate duplicates Z: 52 29.464 2.173 0.805 0.379 0.843 0.510 CB 1.420 52 residues pruned to eliminate duplicates Z: 51 29.857 2.188 0.724 0.387 0.880 0.520 CB 1.434 51 residues pruned to eliminate duplicates Z: 12 11.176 1.998 0.517 0.415 0.909 0.364 CB 1.337 12 residues pruned to eliminate duplicates Z: 12 14.424 2.071 0.510 0.474 1.000 0.545 CB 1.428 12 residues pruned to eliminate duplicates Z: 12 12.961 2.101 0.661 0.423 0.909 0.545 CB 1.333 12 residues pruned to eliminate duplicates Z: 12 13.787 2.074 0.633 0.428 1.000 0.636 CB 1.322 12 residues pruned to eliminate duplicates Z: 12 14.132 2.116 0.637 0.446 0.909 0.636 CB 1.430 12 residues pruned to eliminate duplicates Z: 17 11.988 2.117 0.700 0.364 0.812 0.312 CB 1.187 17 residues pruned to eliminate duplicates Z: 6 4.872 2.011 0.550 0.356 0.600 0.400 CB 1.361 6 residues pruned to eliminate duplicates Z: 24 17.091 2.054 0.684 0.364 0.913 0.565 CB 1.306 24 residues pruned to eliminate duplicates Z: 26 15.855 1.983 0.714 0.336 0.920 0.560 CB 1.213 26 residues pruned to eliminate duplicates Z: 32 17.028 1.871 0.518 0.375 0.968 0.613 CB 1.272 32 residues pruned to eliminate duplicates Z: 28 14.714 1.902 0.573 0.321 0.926 0.481 CB 1.246 28 residues pruned to eliminate duplicates Z: 33 16.088 1.928 0.619 0.304 0.938 0.469 CB 1.209 33 residues pruned to eliminate duplicates Z: 26 15.411 1.962 0.574 0.335 0.920 0.440 CB 1.299 26 residues pruned to eliminate duplicates Z: 30 18.149 1.964 0.815 0.366 0.931 0.448 CB 1.173 30 residues pruned to eliminate duplicates Z: 10 9.140 1.812 0.553 0.354 1.000 0.667 CB 1.268 10 residues pruned to eliminate duplicates Z: 12 7.065 1.662 0.433 0.317 0.818 0.364 CA 1.337 12 residues pruned to eliminate duplicates Z: 27 15.477 1.944 0.704 0.307 0.962 0.346 CB 1.181 27 residues pruned to eliminate duplicates Z: 25 16.472 1.984 0.688 0.345 0.958 0.417 CB 1.240 25 residues pruned to eliminate duplicates Z: 8 2.918 1.570 0.176 0.225 0.714 0.143 CB 1.153 8 residues pruned to eliminate duplicates Z: 15 5.209 1.528 0.324 0.220 0.857 0.286 CB 1.115 15 residues pruned to eliminate duplicates 7 1.086 1.065 0.094 0.187 0.667 0.333 O 0.831 ? Z: 51 25.645 2.166 0.597 0.370 0.840 0.540 CB 1.434 51 residues pruned to eliminate duplicates Z: 10 8.354 2.192 0.427 0.386 0.667 0.556 CA 1.507 10 residues pruned to eliminate duplicates Z: 12 12.450 1.993 0.784 0.373 0.818 0.545 CA 1.478 12 residues pruned to eliminate duplicates Z: 48 20.697 2.097 0.591 0.318 0.809 0.532 CB 1.368 48 residues pruned to eliminate duplicates Z: 47 23.379 2.061 0.614 0.342 0.870 0.543 CB 1.416 47 residues pruned to eliminate duplicates Z: 52 25.178 2.152 0.599 0.352 0.863 0.529 CB 1.394 72 residues pruned to eliminate duplicates Z: 22 21.851 2.206 0.756 0.456 0.857 0.571 CB 1.503 22 residues pruned to eliminate duplicates Z: 11 11.483 2.209 0.754 0.353 0.700 0.400 CB 1.569 11 residues pruned to eliminate duplicates Z: 34 23.242 2.202 0.714 0.422 0.788 0.606 CB 1.475 34 residues pruned to eliminate duplicates Z: 51 27.735 2.185 0.669 0.367 0.860 0.580 CB 1.443 51 residues pruned to eliminate duplicates Z: 52 28.198 2.188 0.658 0.360 0.863 0.569 CB 1.467 52 residues pruned to eliminate duplicates Z: 62 27.931 2.158 0.587 0.385 0.852 0.607 CB 1.384 62 residues pruned to eliminate duplicates Z: 37 22.382 2.190 0.658 0.350 0.806 0.500 CB 1.500 37 residues pruned to eliminate duplicates Z: 22 19.433 2.237 0.702 0.422 0.810 0.619 CB 1.492 22 residues pruned to eliminate duplicates Z: 40 17.893 2.074 0.530 0.386 0.769 0.462 CB 1.324 40 residues pruned to eliminate duplicates Z: 53 25.855 2.143 0.702 0.353 0.846 0.481 CB 1.361 53 residues pruned to eliminate duplicates Z: 51 29.090 2.192 0.707 0.360 0.880 0.620 CB 1.453 47 residues pruned to eliminate duplicates Z: 6 5.827 1.481 0.454 0.486 1.000 0.800 CB 1.227 6 residues pruned to eliminate duplicates Z: 23 17.105 2.096 0.693 0.385 0.773 0.636 CB 1.503 23 residues pruned to eliminate duplicates Z: 14 13.544 2.108 0.393 0.402 0.923 0.538 CB 1.536 14 residues pruned to eliminate duplicates Z: 36 23.410 2.065 0.746 0.395 0.886 0.686 CB 1.385 36 residues pruned to eliminate duplicates Z: 37 24.064 2.163 0.699 0.383 0.833 0.583 CB 1.483 36 residues pruned to eliminate duplicates Z: 6 4.010 1.585 0.707 0.296 0.800 0.400 CA 1.041 6 residues pruned to eliminate duplicates Z: 32 21.917 2.083 0.760 0.379 0.871 0.581 CB 1.402 32 residues pruned to eliminate duplicates Z: 26 20.927 2.062 0.816 0.461 0.840 0.600 CB 1.384 26 residues pruned to eliminate duplicates Z: 16 13.608 1.998 1.023 0.395 0.800 0.467 CB 1.214 16 residues pruned to eliminate duplicates Z: 13 7.936 1.923 0.600 0.319 0.750 0.417 CB 1.212 13 residues pruned to eliminate duplicates Z: 40 23.476 2.131 0.778 0.416 0.821 0.564 CB 1.321 40 residues pruned to eliminate duplicates Z: 32 21.365 2.097 0.704 0.355 0.903 0.516 CB 1.391 32 residues pruned to eliminate duplicates Z: 13 9.620 1.801 0.767 0.273 0.833 0.333 C 1.355 13 residues pruned to eliminate duplicates Z: 35 22.947 2.160 0.938 0.413 0.706 0.529 CB 1.459 35 residues pruned to eliminate duplicates Z: 60 28.371 2.140 0.749 0.358 0.847 0.559 CB 1.357 60 residues pruned to eliminate duplicates Z: 43 23.551 1.997 0.894 0.412 0.833 0.571 CB 1.265 43 residues pruned to eliminate duplicates Z: 40 21.796 2.058 0.697 0.366 0.872 0.538 CB 1.324 40 residues pruned to eliminate duplicates Z: 28 15.170 2.019 0.461 0.309 0.926 0.519 CB 1.321 28 residues pruned to eliminate duplicates Z: 38 21.338 1.958 0.785 0.406 0.811 0.595 CB 1.367 38 residues pruned to eliminate duplicates Z: 46 22.194 1.950 0.792 0.453 0.844 0.644 CB 1.176 65 residues pruned to eliminate duplicates Z: 38 15.983 2.001 0.434 0.339 0.892 0.595 CB 1.224 38 residues pruned to eliminate duplicates Z: 42 19.433 2.004 0.546 0.367 0.854 0.512 CB 1.324 42 residues pruned to eliminate duplicates Z: 69 33.015 2.110 0.702 0.425 0.882 0.559 CB 1.365 69 residues pruned to eliminate duplicates Z: 19 11.533 1.937 0.653 0.282 0.889 0.500 CB 1.221 19 residues pruned to eliminate duplicates Z: 31 12.611 1.983 0.368 0.302 0.867 0.700 CB 1.220 31 residues pruned to eliminate duplicates Z: 30 11.754 2.004 0.336 0.269 0.828 0.621 CB 1.282 30 residues pruned to eliminate duplicates Z: 62 26.999 2.099 0.679 0.368 0.869 0.623 CB 1.301 62 residues pruned to eliminate duplicates Z: 35 18.025 2.030 0.579 0.349 0.882 0.618 CB 1.288 35 residues pruned to eliminate duplicates Z: 21 12.030 2.034 0.366 0.277 0.950 0.550 CB 1.311 21 residues pruned to eliminate duplicates Z: 21 11.420 2.025 0.388 0.269 0.900 0.650 CB 1.313 21 residues pruned to eliminate duplicates Z: 49 21.489 1.989 0.540 0.339 0.896 0.583 CB 1.347 49 residues pruned to eliminate duplicates Z: 32 17.308 1.997 0.605 0.331 0.903 0.516 CB 1.291 32 residues pruned to eliminate duplicates Z: 61 26.730 1.980 0.770 0.353 0.867 0.533 CB 1.332 61 residues pruned to eliminate duplicates Z: 40 21.783 2.036 0.719 0.338 0.872 0.538 CB 1.365 40 residues pruned to eliminate duplicates Z: 59 24.042 2.052 0.657 0.348 0.810 0.552 CB 1.351 59 residues pruned to eliminate duplicates Z: 49 24.031 2.062 0.741 0.352 0.875 0.542 CB 1.296 49 residues pruned to eliminate duplicates Z: 30 12.470 1.982 0.389 0.284 0.862 0.483 CB 1.244 30 residues pruned to eliminate duplicates Z: 25 10.822 1.980 0.241 0.253 0.917 0.667 CB 1.303 25 residues pruned to eliminate duplicates Z: 47 24.358 2.081 0.678 0.370 0.870 0.587 CB 1.359 47 residues pruned to eliminate duplicates Z: 52 22.814 1.965 0.682 0.369 0.863 0.608 CB 1.288 52 residues pruned to eliminate duplicates Z: 39 20.965 2.010 0.671 0.341 0.868 0.447 CB 1.387 39 residues pruned to eliminate duplicates Z: 34 16.579 2.039 0.614 0.327 0.788 0.424 CB 1.345 34 residues pruned to eliminate duplicates Z: 63 32.919 2.123 0.804 0.385 0.903 0.613 CB 1.365 63 residues pruned to eliminate duplicates Z: 45 27.690 2.122 0.762 0.365 0.841 0.523 CB 1.536 45 residues pruned to eliminate duplicates Z: 33 31.575 2.101 0.884 0.455 0.906 0.562 CA 1.630 33 residues pruned to eliminate duplicates Z: 44 20.518 2.070 0.580 0.300 0.837 0.488 CB 1.428 44 residues pruned to eliminate duplicates Z: 23 19.375 2.093 0.777 0.376 0.818 0.545 CB 1.550 23 residues pruned to eliminate duplicates Z: 21 22.418 2.180 0.797 0.387 0.950 0.650 CB 1.519 21 residues pruned to eliminate duplicates Z: 29 35.907 2.210 0.947 0.436 0.964 0.536 CB 1.748 29 residues pruned to eliminate duplicates Z: 19 21.261 2.256 0.721 0.379 0.889 0.611 CB 1.651 19 residues pruned to eliminate duplicates Z: 20 23.266 2.266 0.773 0.392 0.895 0.579 CB 1.664 20 residues pruned to eliminate duplicates Z: 31 33.659 2.202 0.973 0.418 0.933 0.633 CB 1.651 31 residues pruned to eliminate duplicates Z: 30 34.913 2.177 0.787 0.482 1.000 0.655 CB 1.696 30 residues pruned to eliminate duplicates Z: 37 37.955 2.199 0.844 0.493 0.972 0.667 CB 1.616 37 residues pruned to eliminate duplicates Z: 77 43.255 2.245 0.772 0.412 0.882 0.539 CB 1.552 77 residues pruned to eliminate duplicates Z: 22 18.378 2.152 0.752 0.330 0.810 0.476 CA 1.583 22 residues pruned to eliminate duplicates Z: 69 43.372 2.229 0.863 0.399 0.868 0.544 CB 1.623 69 residues pruned to eliminate duplicates Z: 32 32.607 2.140 0.893 0.395 0.968 0.581 CB 1.668 32 residues pruned to eliminate duplicates Z: 31 32.829 2.212 0.939 0.456 0.933 0.633 CB 1.567 31 residues pruned to eliminate duplicates Z: 22 19.239 2.121 0.730 0.358 0.952 0.524 CB 1.400 22 residues pruned to eliminate duplicates Z: 31 33.424 2.120 0.953 0.406 0.967 0.533 CB 1.684 31 residues pruned to eliminate duplicates Z: 21 20.305 2.194 0.890 0.351 0.850 0.550 CB 1.514 21 residues pruned to eliminate duplicates Z: 31 34.799 2.177 1.015 0.472 0.967 0.567 CB 1.541 31 residues pruned to eliminate duplicates Z: 29 29.852 2.190 0.902 0.453 0.857 0.500 CB 1.658 29 residues pruned to eliminate duplicates Z: 30 34.555 2.175 0.956 0.431 0.966 0.483 CB 1.678 30 residues pruned to eliminate duplicates Z: 30 32.067 2.180 0.935 0.411 0.931 0.517 CB 1.664 30 residues pruned to eliminate duplicates Z: 22 29.857 2.136 1.021 0.489 0.952 0.667 CB 1.602 22 residues pruned to eliminate duplicates Z: 33 29.269 2.129 0.899 0.396 0.875 0.562 CB 1.632 33 residues pruned to eliminate duplicates Z: 30 35.776 2.227 1.001 0.405 0.966 0.517 CB 1.706 30 residues pruned to eliminate duplicates Z: 30 29.595 2.193 0.880 0.405 0.931 0.517 CB 1.581 30 residues pruned to eliminate duplicates Z: 80 38.274 2.203 0.752 0.382 0.835 0.494 CB 1.514 80 residues pruned to eliminate duplicates Z: 69 40.078 2.182 0.812 0.367 0.897 0.559 CB 1.581 69 residues pruned to eliminate duplicates Z: 32 29.799 2.149 0.816 0.416 0.903 0.645 CB 1.657 32 residues pruned to eliminate duplicates Z: 46 30.661 2.172 0.774 0.399 0.844 0.556 CB 1.563 46 residues pruned to eliminate duplicates Z: 36 35.397 2.205 0.873 0.469 0.914 0.686 CB 1.636 36 residues pruned to eliminate duplicates Z: 37 29.518 2.160 0.779 0.417 0.861 0.500 CB 1.622 37 residues pruned to eliminate duplicates Z: 35 33.494 2.216 0.986 0.472 0.824 0.559 CB 1.631 35 residues pruned to eliminate duplicates Z: 36 34.740 2.177 0.875 0.491 0.914 0.657 CB 1.589 36 residues pruned to eliminate duplicates Z: 51 31.479 2.181 0.747 0.398 0.900 0.580 CB 1.446 51 residues pruned to eliminate duplicates Z: 6 3.087 1.669 0.418 0.300 0.800 0.800 CA 0.912 6 residues pruned to eliminate duplicates Z: 71 37.535 2.165 0.823 0.349 0.857 0.543 CB 1.561 71 residues pruned to eliminate duplicates Z: 68 34.432 2.172 0.710 0.364 0.881 0.582 CB 1.489 68 residues pruned to eliminate duplicates Z: 40 22.666 2.110 0.625 0.321 0.821 0.385 CA 1.570 40 residues pruned to eliminate duplicates Z: 82 37.003 2.174 0.718 0.340 0.901 0.519 CB 1.455 82 residues pruned to eliminate duplicates Z: 49 25.948 2.159 0.684 0.343 0.854 0.479 CB 1.431 49 residues pruned to eliminate duplicates Z: 51 33.205 2.209 0.821 0.397 0.900 0.560 CB 1.445 51 residues pruned to eliminate duplicates Z: 32 17.921 2.085 0.560 0.290 0.871 0.452 CB 1.438 32 residues pruned to eliminate duplicates Z: 32 25.571 2.258 0.664 0.400 0.839 0.548 CA 1.619 32 residues pruned to eliminate duplicates Z: 41 33.508 2.238 0.954 0.386 0.875 0.700 CB 1.562 41 residues pruned to eliminate duplicates Z: 22 21.100 2.264 0.588 0.365 0.905 0.524 CA 1.636 22 residues pruned to eliminate duplicates Z: 42 27.686 2.180 0.650 0.368 0.878 0.585 CB 1.578 42 residues pruned to eliminate duplicates Z: 41 31.533 2.280 0.829 0.415 0.850 0.625 CB 1.537 41 residues pruned to eliminate duplicates Z: 43 26.601 2.236 0.693 0.375 0.881 0.524 CB 1.407 43 residues pruned to eliminate duplicates Z: 41 28.360 2.282 0.772 0.388 0.825 0.550 CB 1.514 41 residues pruned to eliminate duplicates Z: 37 28.181 2.228 0.749 0.391 0.861 0.639 CA 1.572 37 residues pruned to eliminate duplicates Z: 100 44.703 2.175 0.723 0.376 0.929 0.505 CB 1.472 100 residues pruned to eliminate duplicates Z: 42 30.095 2.230 0.718 0.423 0.878 0.561 CB 1.514 42 residues pruned to eliminate duplicates Z: 69 45.202 2.209 0.815 0.442 0.912 0.618 CB 1.592 69 residues pruned to eliminate duplicates Z: 35 23.338 2.168 0.774 0.424 0.824 0.529 CB 1.368 35 residues pruned to eliminate duplicates Z: 34 23.393 2.185 0.876 0.352 0.788 0.636 CA 1.480 34 residues pruned to eliminate duplicates Z: 38 26.949 2.211 0.719 0.359 0.865 0.595 CB 1.569 38 residues pruned to eliminate duplicates Z: 39 26.645 2.151 0.751 0.396 0.842 0.526 CA 1.521 39 residues pruned to eliminate duplicates Z: 92 45.925 2.193 0.867 0.395 0.912 0.593 CB 1.440 92 residues pruned to eliminate duplicates Z: 34 25.004 2.213 0.721 0.378 0.818 0.515 CB 1.590 34 residues pruned to eliminate duplicates Z: 37 24.729 2.134 0.774 0.386 0.806 0.556 CA 1.524 37 residues pruned to eliminate duplicates Z: 41 29.427 2.198 0.734 0.394 0.850 0.625 CB 1.607 41 residues pruned to eliminate duplicates Z: 48 30.009 2.176 0.746 0.403 0.915 0.660 CB 1.395 48 residues pruned to eliminate duplicates Z: 51 31.051 2.199 0.788 0.377 0.880 0.540 CB 1.447 51 residues pruned to eliminate duplicates Z: 44 29.168 2.249 0.818 0.379 0.860 0.581 CB 1.439 44 residues pruned to eliminate duplicates Z: 43 26.017 2.254 0.581 0.363 0.905 0.500 CB 1.442 43 residues pruned to eliminate duplicates Z: 44 31.516 2.247 0.812 0.412 0.907 0.605 CB 1.428 44 residues pruned to eliminate duplicates Z: 19 10.777 2.044 0.576 0.412 0.778 0.389 CB 1.112 19 residues pruned to eliminate duplicates Z: 50 31.068 2.231 0.713 0.390 0.898 0.510 CB 1.452 50 residues pruned to eliminate duplicates Z: 44 25.172 2.078 0.786 0.410 0.837 0.465 CB 1.358 44 residues pruned to eliminate duplicates Z: 16 19.110 2.125 0.931 0.520 0.933 0.600 CB 1.263 16 residues pruned to eliminate duplicates Z: 42 29.079 2.260 0.746 0.377 0.878 0.561 CB 1.495 42 residues pruned to eliminate duplicates Z: 19 10.972 1.964 0.742 0.379 0.833 0.500 CB 1.031 19 residues pruned to eliminate duplicates Z: 46 29.994 2.203 0.814 0.387 0.911 0.511 CB 1.384 46 residues pruned to eliminate duplicates Z: 45 30.045 2.238 0.784 0.385 0.886 0.500 CB 1.445 45 residues pruned to eliminate duplicates Z: 91 44.048 2.223 0.792 0.372 0.911 0.522 CB 1.468 91 residues pruned to eliminate duplicates Z: 18 11.280 1.974 0.774 0.354 0.824 0.471 CB 1.111 18 residues pruned to eliminate duplicates Z: 71 30.369 2.093 0.672 0.335 0.857 0.500 CB 1.450 71 residues pruned to eliminate duplicates Z: 61 30.310 2.108 0.656 0.340 0.900 0.467 CB 1.482 61 residues pruned to eliminate duplicates Z: 94 42.435 2.188 0.735 0.365 0.914 0.516 CB 1.467 94 residues pruned to eliminate duplicates Z: 9 14.155 2.145 0.732 0.602 1.000 0.625 CB 1.222 9 residues pruned to eliminate duplicates Z: 41 31.053 2.225 0.779 0.376 0.925 0.625 CB 1.530 41 residues pruned to eliminate duplicates Z: 59 29.658 2.171 0.579 0.369 0.897 0.500 CB 1.457 59 residues pruned to eliminate duplicates Z: 39 29.557 2.243 0.722 0.375 0.947 0.579 CB 1.497 39 residues pruned to eliminate duplicates Z: 57 30.762 2.161 0.730 0.367 0.911 0.607 CB 1.393 57 residues pruned to eliminate duplicates Z: 101 44.467 2.218 0.718 0.375 0.900 0.560 CB 1.482 101 residues pruned to eliminate duplicates Z: 57 31.133 2.198 0.736 0.353 0.893 0.518 CB 1.432 57 residues pruned to eliminate duplicates Z: 35 19.815 2.015 0.784 0.390 0.824 0.529 CB 1.290 35 residues pruned to eliminate duplicates Z: 60 31.403 2.164 0.627 0.349 0.932 0.525 CB 1.467 60 residues pruned to eliminate duplicates Z: 45 29.209 2.206 0.692 0.342 0.932 0.568 CB 1.504 45 residues pruned to eliminate duplicates Z: 66 28.325 2.109 0.616 0.338 0.862 0.523 CB 1.428 66 residues pruned to eliminate duplicates Z: 41 27.092 2.193 0.734 0.350 0.925 0.575 CB 1.433 41 residues pruned to eliminate duplicates Z: 53 30.870 2.172 0.779 0.363 0.904 0.577 CB 1.421 53 residues pruned to eliminate duplicates Z: 82 34.562 2.100 0.676 0.351 0.926 0.469 CB 1.385 82 residues pruned to eliminate duplicates Z: 45 32.731 2.158 0.730 0.375 0.977 0.523 CB 1.546 45 residues pruned to eliminate duplicates Z: 85 43.180 2.245 0.795 0.381 0.881 0.571 CB 1.506 85 residues pruned to eliminate duplicates Z: 88 43.272 2.222 0.784 0.377 0.920 0.586 CB 1.450 88 residues pruned to eliminate duplicates Z: 39 30.840 2.195 0.790 0.418 0.895 0.605 CB 1.550 39 residues pruned to eliminate duplicates Z: 44 29.917 2.213 0.775 0.365 0.884 0.581 CB 1.519 44 residues pruned to eliminate duplicates Z: 38 23.941 2.167 0.658 0.308 0.892 0.568 CB 1.521 38 residues pruned to eliminate duplicates Z: 60 27.264 2.097 0.615 0.311 0.864 0.525 CB 1.495 60 residues pruned to eliminate duplicates Z: 19 16.615 2.109 0.681 0.360 0.889 0.444 CA 1.445 19 residues pruned to eliminate duplicates Z: 19 17.802 2.220 0.637 0.334 0.944 0.500 CB 1.466 19 residues pruned to eliminate duplicates Z: 39 22.227 2.043 0.741 0.324 0.895 0.632 CB 1.376 39 residues pruned to eliminate duplicates Z: 100 41.840 2.208 0.707 0.365 0.869 0.515 CB 1.485 100 residues pruned to eliminate duplicates Z: 19 17.428 2.190 0.585 0.361 0.944 0.556 CB 1.456 19 residues pruned to eliminate duplicates Z: 19 19.004 2.111 0.794 0.341 1.000 0.611 CB 1.407 19 residues pruned to eliminate duplicates Z: 109 47.499 2.226 0.725 0.383 0.898 0.593 CB 1.501 109 residues pruned to eliminate duplicates Z: 53 31.141 2.124 0.737 0.364 0.904 0.500 CB 1.499 53 residues pruned to eliminate duplicates Z: 69 37.542 2.144 0.783 0.389 0.941 0.544 CB 1.424 69 residues pruned to eliminate duplicates Z: 51 31.677 2.177 0.698 0.387 0.940 0.600 CB 1.454 51 residues pruned to eliminate duplicates Z: 18 19.292 2.231 0.862 0.358 0.941 0.588 CB 1.394 18 residues pruned to eliminate duplicates Z: 53 28.381 2.145 0.744 0.347 0.865 0.481 CB 1.435 53 residues pruned to eliminate duplicates Z: 82 40.118 2.250 0.680 0.364 0.914 0.580 CB 1.494 82 residues pruned to eliminate duplicates Z: 20 18.732 2.056 0.760 0.331 1.000 0.526 CB 1.429 20 residues pruned to eliminate duplicates Z: 18 15.271 2.015 0.508 0.439 0.941 0.353 CA 1.379 18 residues pruned to eliminate duplicates Z: 21 19.687 2.074 0.920 0.442 0.850 0.500 CB 1.381 21 residues pruned to eliminate duplicates Z: 17 12.461 2.066 0.603 0.391 0.750 0.500 CB 1.408 17 residues pruned to eliminate duplicates Z: 41 18.954 1.930 0.638 0.350 0.825 0.400 CB 1.352 41 residues pruned to eliminate duplicates Z: 59 29.314 2.170 0.623 0.345 0.879 0.500 CB 1.471 59 residues pruned to eliminate duplicates Z: 19 13.070 1.976 0.564 0.360 0.833 0.389 CB 1.390 19 residues pruned to eliminate duplicates Z: 27 11.505 1.900 0.375 0.290 0.885 0.423 CB 1.236 27 residues pruned to eliminate duplicates Z: 8 8.253 1.866 0.730 0.463 0.714 0.286 N 1.405 Z: 6 4.341 1.432 0.781 0.399 0.800 0.600 CB 1.059 6 residues pruned to eliminate duplicates Z: 10 7.341 1.852 0.660 0.300 0.778 0.444 CB 1.279 8 residues pruned to eliminate duplicates Z: 6 6.976 1.802 0.860 0.370 1.000 1.000 CB 1.070 Z: 6 3.217 1.692 0.280 0.315 0.800 0.600 CA 1.019 3 residues pruned to eliminate duplicates 240 residues left after pruning, divided into chains as follows: A: 10 B: 220 C: 5 D: 5 CC for partial structure against native data = 36.70 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 3 used as input for final density modification = 0.300, Contrast = 0.394, Connect. = 0.730 for dens.mod. cycle 1 = 0.309, Contrast = 0.455, Connect. = 0.754 for dens.mod. cycle 2 = 0.312, Contrast = 0.551, Connect. = 0.783 for dens.mod. cycle 3 = 0.311, Contrast = 0.555, Connect. = 0.784 for dens.mod. cycle 4 = 0.312, Contrast = 0.569, Connect. = 0.788 for dens.mod. cycle 5 = 0.312, Contrast = 0.574, Connect. = 0.789 for dens.mod. cycle 6 = 0.312, Contrast = 0.582, Connect. = 0.792 for dens.mod. cycle 7 = 0.312, Contrast = 0.587, Connect. = 0.792 for dens.mod. cycle 8 = 0.312, Contrast = 0.592, Connect. = 0.794 for dens.mod. cycle 9 = 0.312, Contrast = 0.596, Connect. = 0.795 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 3.73 - 2.94 - 2.56 - 2.32 - 2.15 - 2.02 - 1.92 - 1.81 - 1.69 - 1.56 0.630 0.667 0.690 0.705 0.701 0.707 0.729 0.798 0.752 0.588 0.817 0.833 0.865 0.886 0.884 0.881 0.898 0.935 0.903 0.740 N 3248 3255 3263 3292 3280 3303 3125 3372 3311 2986 Estimated mean FOM = 0.698 Pseudo-free CC = 69.97 % Best trace (cycle 3 with CC 38.15%) was saved as ./2ghs-1.6-parrot-noncs/2ghs-1.6-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.4 - Setup, data input and phasing 3.7 - FFTs and peak-searches 17.4 - Sphere of influence 0.4 - Rest of density modification 0.0 - Alpha-helix search 1392.0 - Tripeptide search 7167.4 - Chain tracing 0.0 - NCS analysis 13.8 - B-value refinement for trace 0.2 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 00:46:11 Total time: 8595.34 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 143.9 Used memory is bytes: 22833064