null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 15:50:17 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: ./2aj7-2.2-parrot-hancs/2aj7-2.2-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./2aj7-2.2-parrot-hancs/2aj7-2.2-parrot-hancs.ins Phases from ./2aj7-2.2-parrot-hancs/2aj7-2.2-parrot-hancs.phi Native data from ./2aj7-2.2-parrot-hancs/2aj7-2.2-parrot-hancs.hkl Listing output to ./2aj7-2.2-parrot-hancs/2aj7-2.2-parrot-hancs.lst Phases output to ./2aj7-2.2-parrot-hancs/2aj7-2.2-parrot-hancs.phs Poly-Ala trace output to ./2aj7-2.2-parrot-hancs/2aj7-2.2-parrot-hancs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 63 Allowed origin shift code: 8 26900 Reflections read from file ./2aj7-2.2-parrot-hancs/2aj7-2.2-parrot-hancs.phi 26900 Reflections read from file ./2aj7-2.2-parrot-hancs/2aj7-2.2-parrot-hancs.hkl 26900 Unique data, highest resolution = 2.240 Angstroms Anisotropic scaling: intensities multiplied by 0.000093h^2 +0.000093k^2 -0.000201l^2 +0.000000kl +0.000000hl +0.000093hk 5 Reflections with d > 2.440 and 0 in range 2.440 > d > 2.240 added Density sharpening factor set to 0.39 Fourier grid = 256 x 256 x 55 0.000 <= z <= 0.500 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.663 = 0.300, Contrast = 0.521, Connect. = 0.762 for dens.mod. cycle 1 = 0.300, Contrast = 0.542, Connect. = 0.737 for dens.mod. cycle 2 = 0.300, Contrast = 0.688, Connect. = 0.767 for dens.mod. cycle 3 = 0.300, Contrast = 0.754, Connect. = 0.780 for dens.mod. cycle 4 = 0.300, Contrast = 0.795, Connect. = 0.788 for dens.mod. cycle 5 = 0.300, Contrast = 0.823, Connect. = 0.793 for dens.mod. cycle 6 = 0.300, Contrast = 0.843, Connect. = 0.797 for dens.mod. cycle 7 = 0.300, Contrast = 0.859, Connect. = 0.800 for dens.mod. cycle 8 = 0.300, Contrast = 0.870, Connect. = 0.802 for dens.mod. cycle 9 = 0.300, Contrast = 0.879, Connect. = 0.804 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1929 peaks > 0.5 sigma used to seed fragment search Space for about 622 unique residues taking solvent into account 427 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 43 28.056 2.111 0.813 0.364 0.833 0.405 CB 1.571 B: 22 18.892 1.913 0.958 0.454 0.810 0.476 CB 1.425 C: 22 22.627 2.093 1.000 0.353 0.952 0.571 CB 1.452 22 residues pruned to eliminate duplicates D: 6 11.057 2.033 0.247 0.808 1.000 1.000 CB 1.491 E: 12 20.318 2.026 1.080 0.530 0.909 0.636 CB 1.553 F: 17 17.787 2.066 0.865 0.351 0.812 0.562 CB 1.670 19 residues pruned to eliminate duplicates G: 6 9.161 1.560 0.873 0.685 1.000 0.800 N 1.184 6 residues pruned to eliminate duplicates H: 13 12.757 1.921 0.466 0.397 1.000 0.417 CA 1.459 13 residues pruned to eliminate duplicates I: 29 23.305 1.989 0.900 0.443 0.857 0.607 CB 1.442 J: 14 19.346 2.024 0.761 0.566 0.846 0.615 CB 1.670 14 residues pruned to eliminate duplicates K: 8 11.514 1.850 0.687 0.811 1.000 0.714 CB 1.063 6 residues pruned to eliminate duplicates L: 78 43.564 2.027 0.866 0.479 0.896 0.545 CB 1.496 58 residues pruned to eliminate duplicates M: 11 14.095 2.009 0.681 0.608 0.900 0.700 CB 1.323 11 residues pruned to eliminate duplicates N: 16 8.246 1.807 0.742 0.252 0.800 0.400 CB 1.124 O: 6 10.568 1.687 0.622 0.832 1.000 0.600 N 1.298 P: 42 31.109 2.084 0.866 0.337 0.902 0.488 CB 1.655 41 residues pruned to eliminate duplicates Q: 11 13.543 2.034 0.810 0.469 0.800 0.700 CB 1.501 11 residues pruned to eliminate duplicates R: 31 16.319 1.987 0.655 0.345 0.733 0.567 CB 1.463 31 residues pruned to eliminate duplicates S: 22 19.606 1.879 0.883 0.476 0.857 0.571 CB 1.445 22 residues pruned to eliminate duplicates T: 21 21.753 2.108 1.008 0.300 0.950 0.550 CB 1.512 3 residues pruned to eliminate duplicates U: 6 9.021 1.436 1.280 0.821 1.000 0.800 CA 0.933 6 residues pruned to eliminate duplicates V: 10 17.739 2.057 0.691 0.593 1.000 0.667 CB 1.555 10 residues pruned to eliminate duplicates W: 43 31.055 2.027 0.787 0.470 0.952 0.595 CB 1.431 13 residues pruned to eliminate duplicates X: 8 9.147 1.920 0.772 0.542 0.857 0.286 CB 1.137 8 residues pruned to eliminate duplicates Y: 80 36.754 2.000 0.793 0.373 0.873 0.570 CB 1.511 42 residues pruned to eliminate duplicates Z: 49 35.838 2.125 0.985 0.404 0.854 0.542 CB 1.588 49 residues pruned to eliminate duplicates Z: 33 23.926 2.089 0.829 0.337 0.875 0.625 CB 1.511 33 residues pruned to eliminate duplicates Z: 9 14.790 1.778 0.643 0.843 1.000 0.875 CA 1.333 9 residues pruned to eliminate duplicates Z: 41 31.273 2.038 0.850 0.466 0.875 0.550 CB 1.551 41 residues pruned to eliminate duplicates Z: 73 40.451 2.071 0.893 0.386 0.917 0.500 CB 1.497 73 residues pruned to eliminate duplicates Z: 42 28.484 2.099 0.828 0.395 0.829 0.585 CB 1.563 42 residues pruned to eliminate duplicates Z: 34 20.708 1.896 0.589 0.442 0.879 0.576 CB 1.445 34 residues pruned to eliminate duplicates Z: 20 24.220 2.173 0.847 0.439 0.842 0.526 CA 1.751 20 residues pruned to eliminate duplicates Z: 19 23.756 2.024 0.996 0.489 0.944 0.667 CA 1.484 19 residues pruned to eliminate duplicates Z: 18 19.387 2.084 0.769 0.460 0.882 0.647 CA 1.505 18 residues pruned to eliminate duplicates Z: 31 21.795 1.962 0.691 0.488 0.967 0.667 CB 1.255 29 residues pruned to eliminate duplicates Z: 28 18.218 2.026 0.864 0.279 0.778 0.556 CB 1.533 29 residues pruned to eliminate duplicates Z: 25 18.104 2.008 0.742 0.316 0.875 0.708 CB 1.480 25 residues pruned to eliminate duplicates Z: 27 19.672 1.854 0.882 0.401 0.885 0.423 CB 1.388 27 residues pruned to eliminate duplicates Z: 13 12.612 1.927 0.526 0.530 0.833 0.500 CB 1.442 8 residues pruned to eliminate duplicates Z: 25 13.139 1.825 0.766 0.344 0.833 0.417 CB 1.183 25 residues pruned to eliminate duplicates Z: 9 10.853 1.761 0.727 0.710 0.750 0.625 CA 1.390 7 residues pruned to eliminate duplicates Z: 12 24.349 2.023 0.848 0.687 1.000 0.636 CA 1.654 12 residues pruned to eliminate duplicates Z: 8 13.441 1.693 0.680 0.841 1.000 0.857 CA 1.331 8 residues pruned to eliminate duplicates Z: 16 24.604 2.197 0.854 0.455 0.933 0.667 CA 1.750 16 residues pruned to eliminate duplicates Z: 11 23.459 2.045 1.143 0.656 0.900 0.700 CA 1.627 11 residues pruned to eliminate duplicates Z: 6 5.366 1.569 0.345 0.581 0.800 0.800 O 1.315 6 residues pruned to eliminate duplicates Z: 7 5.319 1.597 0.423 0.469 0.833 0.667 CA 1.183 7 residues pruned to eliminate duplicates Z: 19 10.684 1.880 0.475 0.360 0.889 0.611 CB 1.188 19 residues pruned to eliminate duplicates Z: 26 23.864 2.006 0.661 0.510 0.960 0.560 CB 1.477 26 residues pruned to eliminate duplicates Z: 7 9.944 1.920 0.329 0.642 0.833 0.333 O 1.672 7 residues pruned to eliminate duplicates Z: 6 7.503 1.437 1.362 0.754 1.000 0.200 CB 0.788 Z: 52 24.866 1.994 0.679 0.329 0.863 0.392 CB 1.454 52 residues pruned to eliminate duplicates Z: 7 6.698 1.782 0.518 0.667 0.833 0.667 CB 1.040 7 residues pruned to eliminate duplicates Z: 8 9.296 1.684 0.360 0.810 1.000 0.714 N 1.171 8 residues pruned to eliminate duplicates Z: 14 21.667 1.778 1.086 0.623 1.000 0.846 CB 1.442 14 residues pruned to eliminate duplicates Z: 13 11.834 1.936 0.764 0.448 0.833 0.500 CA 1.267 13 residues pruned to eliminate duplicates Z: 36 23.098 1.883 0.770 0.469 0.829 0.571 CB 1.459 12 residues pruned to eliminate duplicates Z: 27 19.965 2.099 0.802 0.321 0.846 0.500 CA 1.491 27 residues pruned to eliminate duplicates Z: 19 9.985 1.739 0.736 0.319 0.889 0.500 CB 1.072 Z: 16 18.378 1.924 0.856 0.476 0.933 0.733 CA 1.458 16 residues pruned to eliminate duplicates Z: 7 7.929 1.778 0.583 0.811 0.833 0.667 CB 1.053 7 residues pruned to eliminate duplicates Z: 14 4.855 1.670 0.668 0.225 0.692 0.462 CB 0.963 Z: 6 11.179 1.618 0.890 0.769 1.000 0.800 O 1.289 6 residues pruned to eliminate duplicates Z: 39 33.044 2.080 0.975 0.392 0.921 0.474 CB 1.588 39 residues pruned to eliminate duplicates Z: 39 28.078 2.076 0.911 0.369 0.921 0.553 CB 1.435 39 residues pruned to eliminate duplicates Z: 16 16.563 1.971 0.639 0.455 0.933 0.733 CA 1.485 16 residues pruned to eliminate duplicates 7 1.057 1.551 0.864 0.264 0.500 0.333 CB 0.391 ? Z: 26 22.888 2.046 0.989 0.496 0.880 0.600 CB 1.283 26 residues pruned to eliminate duplicates Z: 26 26.119 2.017 0.803 0.455 0.960 0.520 CB 1.567 26 residues pruned to eliminate duplicates Z: 17 27.796 2.128 0.971 0.547 1.000 0.562 CA 1.583 17 residues pruned to eliminate duplicates Z: 7 4.581 1.404 0.340 0.705 1.000 0.833 CA 0.825 5 residues pruned to eliminate duplicates Z: 8 3.788 1.549 0.920 0.307 0.714 0.429 O 0.836 Z: 32 18.667 2.035 0.683 0.357 0.806 0.548 CB 1.416 32 residues pruned to eliminate duplicates Z: 14 14.102 1.977 0.692 0.441 0.923 0.692 CB 1.346 14 residues pruned to eliminate duplicates Z: 14 6.389 1.812 0.432 0.257 0.769 0.462 CB 1.173 12 residues pruned to eliminate duplicates Z: 15 12.293 1.817 0.846 0.450 0.857 0.571 CB 1.203 15 residues pruned to eliminate duplicates Z: 6 8.474 1.510 0.577 0.737 1.000 0.600 CA 1.287 Z: 26 21.194 1.955 0.651 0.519 0.880 0.600 CB 1.465 26 residues pruned to eliminate duplicates Z: 18 11.014 1.808 0.602 0.387 0.765 0.353 CA 1.360 18 residues pruned to eliminate duplicates Z: 19 20.440 2.081 0.938 0.432 0.889 0.611 CA 1.441 19 residues pruned to eliminate duplicates Z: 10 4.643 1.651 0.481 0.305 0.778 0.333 N 1.011 Z: 6 5.661 1.487 0.454 0.626 1.000 0.600 O 1.040 Z: 60 40.082 2.061 0.832 0.428 0.898 0.508 CA 1.658 60 residues pruned to eliminate duplicates Z: 13 15.216 1.900 0.723 0.474 1.000 0.667 CA 1.377 13 residues pruned to eliminate duplicates Z: 18 11.867 1.689 0.668 0.364 0.824 0.471 CA 1.435 Z: 19 13.471 1.894 0.785 0.384 0.889 0.611 CB 1.195 18 residues pruned to eliminate duplicates Z: 16 18.505 1.904 1.001 0.541 0.800 0.600 CA 1.505 16 residues pruned to eliminate duplicates Z: 20 19.679 2.026 0.859 0.447 0.842 0.632 CA 1.503 20 residues pruned to eliminate duplicates Z: 6 5.418 1.604 0.084 0.713 0.800 0.600 O 1.436 6 residues pruned to eliminate duplicates Z: 22 18.497 1.924 0.775 0.447 0.905 0.429 CB 1.379 28 residues pruned to eliminate duplicates Z: 10 10.972 1.768 0.877 0.678 0.778 0.444 CA 1.203 9 residues pruned to eliminate duplicates Z: 37 15.642 1.950 0.681 0.326 0.694 0.417 CB 1.386 37 residues pruned to eliminate duplicates Z: 17 10.957 1.859 0.790 0.308 0.875 0.438 CB 1.165 17 residues pruned to eliminate duplicates Z: 43 28.012 1.966 0.727 0.447 0.905 0.619 CB 1.486 43 residues pruned to eliminate duplicates Z: 17 15.686 1.871 0.946 0.359 0.875 0.812 CB 1.432 19 residues pruned to eliminate duplicates Z: 8 3.570 1.597 0.506 0.448 0.714 0.714 CB 0.829 Z: 18 26.939 2.060 1.107 0.522 0.941 0.588 CA 1.565 18 residues pruned to eliminate duplicates Z: 7 9.473 1.837 0.729 0.550 0.833 0.500 CB 1.391 7 residues pruned to eliminate duplicates Z: 9 7.406 1.647 0.719 0.593 0.875 0.750 CB 0.967 9 residues pruned to eliminate duplicates Z: 9 6.071 1.769 0.396 0.355 0.750 0.625 CB 1.356 9 residues pruned to eliminate duplicates Z: 12 5.836 1.649 0.613 0.250 0.909 0.455 CB 0.970 12 residues pruned to eliminate duplicates Z: 10 13.962 1.760 0.664 0.742 0.889 0.444 CB 1.439 10 residues pruned to eliminate duplicates Z: 46 36.548 2.070 0.879 0.473 0.889 0.578 CB 1.620 46 residues pruned to eliminate duplicates Z: 17 4.526 1.634 0.191 0.355 0.688 0.500 CB 0.989 Z: 16 9.693 1.845 0.648 0.307 0.800 0.267 CB 1.275 16 residues pruned to eliminate duplicates Z: 27 20.240 2.008 0.628 0.532 0.808 0.692 CB 1.456 28 residues pruned to eliminate duplicates Z: 6 5.647 1.912 0.347 0.539 0.800 0.400 CB 1.179 6 residues pruned to eliminate duplicates Z: 80 39.219 2.021 0.797 0.402 0.899 0.570 CB 1.498 80 residues pruned to eliminate duplicates Z: 9 13.276 1.861 0.836 0.836 0.750 0.375 CB 1.371 9 residues pruned to eliminate duplicates Z: 10 9.618 1.693 0.454 0.472 1.000 0.667 CB 1.339 10 residues pruned to eliminate duplicates Z: 35 18.110 1.929 0.616 0.401 0.794 0.412 CB 1.393 35 residues pruned to eliminate duplicates Z: 7 6.502 1.493 0.471 0.480 1.000 0.833 O 1.234 Z: 6 10.197 1.955 0.567 0.584 1.000 0.800 CB 1.374 Z: 35 22.184 2.029 0.828 0.358 0.824 0.471 CB 1.451 35 residues pruned to eliminate duplicates Z: 75 33.660 2.038 0.727 0.404 0.851 0.554 CB 1.444 75 residues pruned to eliminate duplicates Z: 15 8.443 1.966 0.678 0.296 0.714 0.357 CB 1.202 15 residues pruned to eliminate duplicates Z: 29 18.421 1.947 0.537 0.462 0.893 0.571 CB 1.355 29 residues pruned to eliminate duplicates Z: 10 3.006 1.498 0.836 0.153 0.556 0.222 N 1.005 Z: 19 24.789 2.102 0.890 0.468 0.889 0.611 CB 1.710 19 residues pruned to eliminate duplicates 6 1.895 1.437 0.279 0.314 0.600 0.600 CB 0.943 ? Z: 74 45.905 2.062 0.913 0.438 0.890 0.548 CB 1.632 74 residues pruned to eliminate duplicates Z: 18 23.279 2.075 0.929 0.542 0.882 0.706 CA 1.534 18 residues pruned to eliminate duplicates Z: 46 31.882 2.058 0.905 0.417 0.867 0.489 CB 1.524 46 residues pruned to eliminate duplicates Z: 8 4.405 1.744 0.476 0.579 0.857 0.571 CB 0.699 6 residues pruned to eliminate duplicates Z: 15 20.062 1.879 1.017 0.686 0.929 0.714 CB 1.285 15 residues pruned to eliminate duplicates Z: 16 10.832 1.871 0.589 0.457 0.800 0.533 CB 1.229 16 residues pruned to eliminate duplicates Z: 11 11.541 1.677 0.662 0.855 1.000 1.000 CB 0.966 11 residues pruned to eliminate duplicates Z: 8 11.556 1.510 0.955 0.762 1.000 0.714 C 1.172 8 residues pruned to eliminate duplicates Z: 10 16.660 1.979 0.877 0.560 0.889 0.556 CA 1.587 10 residues pruned to eliminate duplicates Z: 20 15.576 1.997 0.667 0.297 0.842 0.526 CB 1.599 20 residues pruned to eliminate duplicates Z: 7 4.840 1.481 0.626 0.343 0.833 0.333 CB 1.168 Z: 15 10.819 1.681 0.875 0.442 0.786 0.429 CB 1.240 Z: 10 2.721 1.439 0.697 0.176 0.667 0.333 CB 0.824 Z: 6 3.172 1.228 0.707 0.798 1.000 0.800 CA 0.521 Z: 18 13.657 1.772 0.818 0.543 0.824 0.765 CB 1.197 18 residues pruned to eliminate duplicates Z: 26 26.400 2.041 0.960 0.436 0.920 0.400 CB 1.533 26 residues pruned to eliminate duplicates Z: 66 34.334 2.048 0.821 0.378 0.892 0.508 CB 1.457 66 residues pruned to eliminate duplicates Z: 10 9.064 1.739 0.605 0.617 1.000 0.556 CB 0.969 Z: 7 5.275 1.284 0.823 0.708 1.000 0.833 N 0.762 7 residues pruned to eliminate duplicates Z: 10 2.415 1.593 0.233 0.243 0.667 0.333 CB 0.828 Z: 13 13.334 1.773 1.114 0.415 0.833 0.500 CB 1.347 13 residues pruned to eliminate duplicates Z: 79 35.662 2.043 0.777 0.407 0.859 0.487 CB 1.427 79 residues pruned to eliminate duplicates Z: 21 9.367 1.893 0.585 0.381 0.650 0.550 CB 1.219 21 residues pruned to eliminate duplicates Z: 7 4.408 1.349 0.686 0.586 0.833 0.500 N 0.874 Z: 16 15.646 1.988 0.582 0.391 0.933 0.667 CA 1.545 16 residues pruned to eliminate duplicates Z: 9 18.931 1.915 0.844 0.810 1.000 0.875 CA 1.447 10 residues pruned to eliminate duplicates Z: 9 10.707 1.708 1.150 0.822 1.000 0.750 CB 0.780 9 residues pruned to eliminate duplicates Z: 11 12.140 1.609 0.692 0.804 1.000 0.900 CA 1.081 11 residues pruned to eliminate duplicates Z: 26 21.344 1.992 0.754 0.359 0.960 0.560 CB 1.482 26 residues pruned to eliminate duplicates 6 1.038 1.436 0.817 0.396 0.800 0.800 CB 0.248 ? Z: 7 9.472 1.620 0.769 0.582 1.000 0.667 N 1.248 6 residues pruned to eliminate duplicates Z: 16 17.397 1.937 0.880 0.366 1.000 0.733 CB 1.425 17 residues pruned to eliminate duplicates Z: 13 12.832 1.892 0.565 0.504 0.917 0.500 CA 1.360 13 residues pruned to eliminate duplicates Z: 6 4.940 1.585 0.906 0.474 0.600 0.600 CB 1.251 Z: 11 20.492 2.019 0.789 0.638 1.000 0.700 CB 1.577 11 residues pruned to eliminate duplicates Z: 7 6.185 1.787 0.471 0.493 0.833 0.500 CB 1.161 Z: 25 24.041 1.971 0.737 0.441 1.000 0.542 N 1.523 25 residues pruned to eliminate duplicates Z: 15 17.648 1.896 0.804 0.336 1.000 0.571 N 1.649 15 residues pruned to eliminate duplicates Z: 16 14.646 1.946 0.637 0.385 0.933 0.667 CB 1.438 16 residues pruned to eliminate duplicates Z: 11 18.129 2.008 0.912 0.555 1.000 0.800 CA 1.416 11 residues pruned to eliminate duplicates Z: 8 3.438 1.394 0.291 0.531 1.000 0.429 CB 0.701 Z: 8 2.340 1.797 -0.133 0.630 1.000 0.857 CB 0.502 Z: 14 21.642 1.998 0.940 0.584 0.923 0.615 CA 1.547 17 residues pruned to eliminate duplicates Z: 10 3.720 1.590 0.491 0.262 0.667 0.444 N 1.029 10 residues pruned to eliminate duplicates Z: 16 8.053 1.841 0.535 0.341 0.867 0.533 CB 1.009 16 residues pruned to eliminate duplicates Z: 8 4.735 1.524 0.492 0.304 0.857 0.571 CA 1.142 8 residues pruned to eliminate duplicates Z: 9 11.413 1.682 1.009 0.785 0.875 0.125 CB 1.062 9 residues pruned to eliminate duplicates Z: 7 15.514 1.926 0.743 0.746 1.000 0.667 N 1.515 7 residues pruned to eliminate duplicates Z: 9 6.821 1.554 0.441 0.559 0.875 0.625 CB 1.163 Z: 14 7.094 1.825 0.619 0.200 0.769 0.308 CB 1.236 14 residues pruned to eliminate duplicates Z: 10 8.072 1.696 0.478 0.541 1.000 0.556 CB 1.031 12 residues pruned to eliminate duplicates Z: 12 3.732 1.538 0.670 0.215 0.727 0.364 CB 0.843 Z: 61 36.913 2.038 0.837 0.403 0.933 0.533 CB 1.510 61 residues pruned to eliminate duplicates Z: 25 16.384 2.019 0.764 0.321 0.833 0.458 CB 1.373 25 residues pruned to eliminate duplicates Z: 39 30.495 2.092 0.819 0.408 0.895 0.632 CA 1.601 39 residues pruned to eliminate duplicates Z: 9 10.999 1.761 0.633 0.693 0.875 0.750 CA 1.296 9 residues pruned to eliminate duplicates Z: 10 13.467 1.646 0.865 0.784 0.889 0.778 CA 1.281 10 residues pruned to eliminate duplicates Z: 26 18.112 1.971 0.632 0.511 0.840 0.560 CB 1.326 31 residues pruned to eliminate duplicates Z: 11 12.709 1.898 0.555 0.430 1.000 0.400 CA 1.465 11 residues pruned to eliminate duplicates Z: 19 12.948 1.989 0.741 0.367 0.722 0.500 CB 1.407 19 residues pruned to eliminate duplicates Z: 10 4.041 1.705 0.514 0.288 0.667 0.333 CB 0.993 Z: 42 23.729 2.007 0.776 0.366 0.780 0.463 CA 1.538 42 residues pruned to eliminate duplicates Z: 18 10.510 1.764 0.570 0.315 0.882 0.588 CB 1.280 18 residues pruned to eliminate duplicates Z: 19 8.491 1.737 0.641 0.282 0.611 0.278 O 1.469 19 residues pruned to eliminate duplicates Z: 7 3.277 1.716 0.039 0.677 0.833 0.667 CB 0.765 Z: 7 4.020 1.462 0.547 0.606 0.667 0.500 CB 0.984 Z: 18 7.411 1.580 0.451 0.391 0.824 0.647 CB 1.069 18 residues pruned to eliminate duplicates Z: 7 3.918 1.642 -0.365 0.743 1.000 0.833 CB 1.234 7 residues pruned to eliminate duplicates Z: 6 8.028 1.727 0.503 0.541 1.000 0.800 N 1.329 6 1.766 1.444 0.398 0.148 0.600 0.400 CB 1.006 ? Z: 7 6.613 1.741 0.224 0.407 1.000 0.500 N 1.397 Z: 8 5.922 1.879 0.663 0.427 0.571 0.571 CB 1.353 8 residues pruned to eliminate duplicates Z: 10 2.939 1.815 0.162 0.141 0.556 0.222 CA 1.305 Z: 31 19.541 1.892 0.675 0.443 0.933 0.600 CB 1.279 31 residues pruned to eliminate duplicates Z: 9 3.416 1.502 0.071 0.436 0.750 0.625 CB 1.069 Z: 42 31.379 2.090 0.762 0.482 0.878 0.634 CB 1.543 42 residues pruned to eliminate duplicates Z: 13 6.695 1.685 0.595 0.347 0.917 0.333 CB 0.926 13 residues pruned to eliminate duplicates Z: 13 5.891 1.711 0.393 0.304 0.750 0.333 CB 1.183 13 residues pruned to eliminate duplicates Z: 6 2.366 1.454 0.584 0.570 0.600 0.600 N 0.716 6 residues pruned to eliminate duplicates Z: 7 5.139 1.624 0.727 0.337 0.667 0.500 N 1.340 Z: 6 2.294 1.392 0.147 0.434 1.000 0.400 CB 0.688 Z: 11 6.851 1.538 0.603 0.303 0.900 0.600 N 1.217 11 residues pruned to eliminate duplicates Z: 43 23.611 1.944 0.693 0.392 0.905 0.548 CB 1.372 48 residues pruned to eliminate duplicates Z: 12 5.450 1.725 0.507 0.354 0.636 0.455 CB 1.164 12 residues pruned to eliminate duplicates Z: 18 6.867 1.750 0.385 0.369 0.824 0.412 CB 0.960 9 residues pruned to eliminate duplicates Z: 9 2.935 1.640 0.004 0.335 0.625 0.375 O 1.208 Z: 6 5.340 1.733 0.298 0.555 0.800 0.600 CB 1.258 6 1.932 1.242 0.311 0.733 1.000 0.600 CB 0.430 ? Z: 6 6.207 1.507 1.455 0.767 1.000 0.800 CA 0.592 6 residues pruned to eliminate duplicates Z: 8 2.549 1.353 0.265 0.374 0.714 0.429 N 0.902 Z: 10 6.682 1.646 0.239 0.470 0.889 0.667 N 1.267 Z: 6 3.576 1.687 0.308 0.337 0.800 0.400 CB 1.082 6 residues pruned to eliminate duplicates Z: 36 34.870 2.153 0.886 0.442 0.914 0.571 CB 1.687 36 residues pruned to eliminate duplicates 6 1.990 1.367 0.368 0.295 0.800 0.600 CB 0.748 ? Z: 8 5.241 1.477 1.043 0.258 0.714 0.286 CB 1.211 Z: 10 3.409 1.450 0.313 0.396 0.778 0.556 CB 0.857 Z: 40 24.006 2.016 0.808 0.318 0.846 0.385 CB 1.525 73 residues pruned to eliminate duplicates Z: 9 8.969 1.928 0.321 0.402 1.000 0.750 CB 1.380 9 residues pruned to eliminate duplicates Z: 38 29.989 2.059 0.788 0.442 0.919 0.595 CB 1.547 38 residues pruned to eliminate duplicates Z: 8 6.633 1.452 0.593 0.631 0.857 0.857 N 1.118 Z: 6 5.277 1.414 0.534 0.739 1.000 0.600 CA 0.879 6 residues pruned to eliminate duplicates Z: 6 5.173 1.789 0.602 0.402 0.800 0.400 CB 1.118 6 residues pruned to eliminate duplicates Z: 8 3.617 1.490 0.218 0.427 0.714 0.714 CB 1.138 Z: 14 5.429 1.367 0.800 0.250 0.769 0.385 CA 1.060 Z: 10 4.177 1.463 0.490 0.322 0.889 0.778 CB 0.874 Z: 8 2.441 1.663 0.163 0.087 0.714 0.571 CB 1.138 Z: 6 7.593 1.690 1.055 0.461 0.800 0.200 O 1.271 7 residues pruned to eliminate duplicates Z: 22 10.290 1.641 0.687 0.318 0.810 0.381 CB 1.224 21 residues pruned to eliminate duplicates Z: 17 10.322 1.947 0.633 0.305 0.750 0.438 CB 1.345 17 residues pruned to eliminate duplicates 6 1.851 1.799 0.259 0.285 0.600 0.600 CB 0.776 ? 265 residues left after pruning, divided into chains as follows: A: 6 B: 8 C: 114 D: 137 CC for partial structure against native data = 35.40 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.667, Connect. = 0.763 for dens.mod. cycle 1 = 0.300, Contrast = 0.776, Connect. = 0.786 for dens.mod. cycle 2 = 0.300, Contrast = 0.931, Connect. = 0.808 for dens.mod. cycle 3 = 0.300, Contrast = 0.957, Connect. = 0.809 for dens.mod. cycle 4 = 0.300, Contrast = 0.976, Connect. = 0.810 for dens.mod. cycle 5 = 0.300, Contrast = 0.983, Connect. = 0.812 for dens.mod. cycle 6 = 0.300, Contrast = 0.988, Connect. = 0.813 for dens.mod. cycle 7 = 0.300, Contrast = 0.989, Connect. = 0.814 for dens.mod. cycle 8 = 0.300, Contrast = 0.990, Connect. = 0.815 for dens.mod. cycle 9 = 0.300, Contrast = 0.988, Connect. = 0.815 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1809 peaks > 0.5 sigma used to seed fragment search Space for about 622 unique residues taking solvent into account 407 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 10.858 2.105 0.422 0.721 0.714 0.571 N 1.573 B: 55 39.255 2.264 0.819 0.430 0.870 0.537 CB 1.603 8 residues pruned to eliminate duplicates C: 8 14.893 2.089 0.426 0.862 0.857 0.857 CB 1.619 8 residues pruned to eliminate duplicates D: 31 32.659 2.087 1.040 0.534 0.900 0.667 CB 1.506 E: 12 15.663 2.103 0.884 0.419 0.818 0.636 CA 1.585 12 residues pruned to eliminate duplicates F: 19 16.279 1.993 0.559 0.305 0.944 0.778 CB 1.624 G: 53 46.365 2.297 0.850 0.424 0.981 0.577 CA 1.670 55 residues pruned to eliminate duplicates H: 85 44.762 2.182 0.657 0.403 0.952 0.536 CB 1.571 I: 24 20.284 2.107 0.664 0.430 0.826 0.609 CB 1.570 4 residues pruned to eliminate duplicates J: 13 24.659 2.060 0.949 0.629 0.917 0.833 CB 1.714 12 residues pruned to eliminate duplicates K: 15 17.183 2.166 0.734 0.398 0.857 0.571 CB 1.589 15 residues pruned to eliminate duplicates L: 13 9.430 2.007 0.585 0.286 0.917 0.667 CB 1.187 M: 60 42.931 2.209 0.817 0.416 0.915 0.508 CA 1.662 60 residues pruned to eliminate duplicates N: 12 5.737 1.859 0.749 0.143 0.636 0.182 CB 1.301 O: 7 11.856 1.729 0.668 0.787 1.000 0.667 CA 1.304 7 residues pruned to eliminate duplicates P: 19 20.484 2.128 0.899 0.448 0.833 0.667 CB 1.513 Q: 25 27.004 2.328 0.913 0.412 0.833 0.500 CB 1.629 25 residues pruned to eliminate duplicates R: 46 26.262 2.226 0.595 0.353 0.844 0.378 CA 1.531 46 residues pruned to eliminate duplicates S: 13 12.409 2.131 0.462 0.479 0.750 0.500 CA 1.566 13 residues pruned to eliminate duplicates T: 12 7.708 1.658 0.801 0.307 0.727 0.364 CA 1.326 U: 16 25.746 2.315 0.574 0.586 0.933 0.733 CA 1.799 17 residues pruned to eliminate duplicates V: 84 43.335 2.131 0.822 0.404 0.892 0.566 CB 1.520 74 residues pruned to eliminate duplicates W: 11 9.009 1.894 0.913 0.311 0.700 0.400 N 1.385 11 residues pruned to eliminate duplicates X: 17 33.246 2.217 1.031 0.548 1.000 0.625 CB 1.761 17 residues pruned to eliminate duplicates Y: 35 31.323 2.243 0.843 0.342 0.912 0.471 CA 1.694 35 residues pruned to eliminate duplicates Z: 75 54.276 2.210 0.917 0.484 0.919 0.595 CB 1.646 78 residues pruned to eliminate duplicates Z: 6 5.430 1.747 0.316 0.661 0.800 0.600 CA 1.137 6 residues pruned to eliminate duplicates Z: 35 24.984 2.223 0.593 0.384 0.824 0.529 CB 1.662 34 residues pruned to eliminate duplicates Z: 17 17.568 2.040 0.590 0.423 0.875 0.625 CA 1.677 17 residues pruned to eliminate duplicates Z: 47 29.153 2.199 0.831 0.384 0.804 0.522 CB 1.502 47 residues pruned to eliminate duplicates Z: 7 12.940 2.224 0.172 0.779 1.000 0.833 CA 1.584 7 residues pruned to eliminate duplicates Z: 7 13.068 1.725 0.921 0.754 1.000 0.667 CA 1.284 7 residues pruned to eliminate duplicates Z: 18 20.670 2.212 0.813 0.333 0.882 0.412 CA 1.700 18 residues pruned to eliminate duplicates Z: 6 12.073 1.890 0.936 0.710 1.000 0.600 CA 1.220 Z: 12 18.370 2.051 0.573 0.565 1.000 0.636 CB 1.612 15 residues pruned to eliminate duplicates Z: 98 51.417 2.154 0.889 0.433 0.887 0.598 CB 1.551 98 residues pruned to eliminate duplicates Z: 18 19.256 2.141 0.915 0.473 0.882 0.647 CB 1.327 18 residues pruned to eliminate duplicates Z: 45 36.025 2.259 0.919 0.413 0.841 0.636 CB 1.632 45 residues pruned to eliminate duplicates Z: 83 46.533 2.188 0.771 0.398 0.927 0.610 CB 1.594 64 residues pruned to eliminate duplicates Z: 40 36.210 2.086 0.858 0.510 0.923 0.718 CB 1.605 27 residues pruned to eliminate duplicates Z: 82 41.040 2.194 0.671 0.383 0.877 0.556 CB 1.608 90 residues pruned to eliminate duplicates Z: 7 7.645 1.879 0.858 0.398 0.833 0.500 CB 1.195 Z: 29 32.310 2.177 1.074 0.542 0.929 0.571 CB 1.397 29 residues pruned to eliminate duplicates Z: 70 39.007 2.203 0.688 0.401 0.884 0.507 CB 1.586 72 residues pruned to eliminate duplicates Z: 73 39.938 2.248 0.699 0.351 0.861 0.583 CA 1.682 73 residues pruned to eliminate duplicates Z: 8 6.769 1.778 0.844 0.396 0.857 0.571 CB 1.016 Z: 21 22.523 2.172 0.850 0.450 0.900 0.600 CB 1.466 21 residues pruned to eliminate duplicates Z: 17 35.363 2.269 1.130 0.550 1.000 0.562 CB 1.742 17 residues pruned to eliminate duplicates Z: 17 16.653 1.966 0.851 0.455 0.875 0.812 CA 1.369 17 residues pruned to eliminate duplicates Z: 89 52.333 2.227 0.925 0.430 0.841 0.511 CA 1.663 89 residues pruned to eliminate duplicates Z: 52 45.366 2.285 0.889 0.404 0.961 0.667 CB 1.696 52 residues pruned to eliminate duplicates Z: 8 16.702 1.986 0.659 0.769 1.000 0.714 N 1.510 8 residues pruned to eliminate duplicates Z: 32 25.675 2.217 0.794 0.378 0.903 0.645 CA 1.463 32 residues pruned to eliminate duplicates Z: 26 14.741 1.874 0.549 0.448 0.800 0.560 CB 1.339 26 residues pruned to eliminate duplicates Z: 86 44.821 2.193 0.759 0.370 0.894 0.518 CA 1.620 84 residues pruned to eliminate duplicates Z: 16 15.571 1.982 1.032 0.463 0.667 0.600 CB 1.554 16 residues pruned to eliminate duplicates Z: 50 25.013 2.035 0.611 0.365 0.857 0.490 CB 1.470 50 residues pruned to eliminate duplicates Z: 67 41.070 2.269 0.742 0.364 0.879 0.515 CB 1.684 67 residues pruned to eliminate duplicates Z: 15 22.505 2.078 1.049 0.488 0.857 0.500 CB 1.669 15 residues pruned to eliminate duplicates Z: 6 9.425 1.977 0.584 0.589 1.000 0.600 CB 1.236 Z: 21 16.941 2.098 0.597 0.435 0.800 0.550 CB 1.510 21 residues pruned to eliminate duplicates Z: 56 41.963 2.300 0.842 0.370 0.909 0.509 CA 1.689 56 residues pruned to eliminate duplicates Z: 6 8.692 1.832 0.709 0.679 0.800 0.400 CB 1.317 Z: 10 13.311 1.825 0.715 0.788 0.889 0.667 CA 1.238 10 residues pruned to eliminate duplicates Z: 27 18.343 1.976 0.485 0.456 0.846 0.615 CB 1.516 27 residues pruned to eliminate duplicates Z: 44 31.809 2.051 0.835 0.454 0.930 0.512 CB 1.452 45 residues pruned to eliminate duplicates Z: 6 3.464 1.568 0.608 0.715 1.000 0.600 CA 0.506 6 residues pruned to eliminate duplicates Z: 47 22.480 2.033 0.691 0.380 0.804 0.522 CB 1.363 47 residues pruned to eliminate duplicates Z: 30 26.734 2.071 0.875 0.478 0.931 0.552 CB 1.405 19 residues pruned to eliminate duplicates Z: 67 41.910 2.263 0.722 0.391 0.894 0.576 CA 1.662 67 residues pruned to eliminate duplicates Z: 13 18.090 2.111 0.652 0.522 0.917 0.750 CB 1.599 13 residues pruned to eliminate duplicates Z: 86 42.335 2.162 0.653 0.406 0.918 0.576 CB 1.546 86 residues pruned to eliminate duplicates Z: 27 25.248 2.078 0.894 0.472 0.923 0.615 CB 1.403 28 residues pruned to eliminate duplicates Z: 36 29.494 2.182 0.759 0.425 0.886 0.457 CB 1.585 36 residues pruned to eliminate duplicates Z: 50 22.900 2.059 0.680 0.363 0.796 0.551 CB 1.377 50 residues pruned to eliminate duplicates Z: 28 24.267 2.142 0.793 0.479 0.852 0.407 CB 1.458 28 residues pruned to eliminate duplicates Z: 57 42.651 2.252 0.848 0.409 0.929 0.589 CB 1.623 57 residues pruned to eliminate duplicates Z: 6 6.577 1.796 0.166 0.771 1.000 0.600 CA 1.105 Z: 8 7.696 1.771 0.634 0.557 0.857 0.429 CB 1.110 8 residues pruned to eliminate duplicates Z: 85 45.935 2.175 0.762 0.396 0.905 0.524 CA 1.612 85 residues pruned to eliminate duplicates Z: 80 38.778 2.094 0.893 0.360 0.848 0.481 CB 1.508 80 residues pruned to eliminate duplicates Z: 21 20.045 1.989 0.637 0.486 0.850 0.550 CB 1.642 21 residues pruned to eliminate duplicates Z: 42 28.878 2.051 0.701 0.490 0.902 0.512 CB 1.447 42 residues pruned to eliminate duplicates Z: 7 5.782 1.473 0.612 0.779 0.833 0.667 CB 0.933 6 residues pruned to eliminate duplicates Z: 55 38.369 2.259 0.745 0.407 0.870 0.537 CA 1.679 55 residues pruned to eliminate duplicates Z: 21 19.316 1.891 0.879 0.493 0.900 0.450 CB 1.360 20 residues pruned to eliminate duplicates Z: 26 19.808 2.000 0.578 0.472 0.880 0.480 CB 1.467 26 residues pruned to eliminate duplicates Z: 74 51.569 2.216 0.914 0.437 0.932 0.548 CA 1.629 74 residues pruned to eliminate duplicates Z: 6 6.437 1.831 0.529 0.327 1.000 0.400 CB 1.243 Z: 11 18.176 1.804 1.194 0.683 0.900 0.700 N 1.364 Z: 104 53.912 2.178 0.834 0.420 0.893 0.621 CB 1.619 104 residues pruned to eliminate duplicates Z: 95 49.781 2.171 0.836 0.396 0.894 0.468 CB 1.609 95 residues pruned to eliminate duplicates Z: 31 27.615 2.089 0.712 0.487 0.967 0.767 CB 1.478 31 residues pruned to eliminate duplicates Z: 11 14.442 1.648 0.865 0.752 1.000 1.000 CA 1.186 10 residues pruned to eliminate duplicates Z: 22 16.769 1.908 0.791 0.296 0.952 0.619 CB 1.413 19 residues pruned to eliminate duplicates Z: 73 45.444 2.203 0.824 0.429 0.903 0.569 CB 1.589 73 residues pruned to eliminate duplicates Z: 58 41.024 2.185 0.847 0.403 0.930 0.596 CA 1.604 58 residues pruned to eliminate duplicates Z: 9 12.075 1.791 0.563 0.853 0.875 0.875 CA 1.288 9 residues pruned to eliminate duplicates Z: 6 8.846 1.948 1.354 0.647 1.000 0.800 CB 0.752 Z: 28 20.134 1.931 0.465 0.545 0.926 0.593 CB 1.416 28 residues pruned to eliminate duplicates Z: 19 29.651 2.167 1.101 0.489 1.000 0.611 CB 1.551 19 residues pruned to eliminate duplicates Z: 45 35.975 2.268 0.796 0.437 0.886 0.591 CB 1.602 44 residues pruned to eliminate duplicates Z: 86 42.339 2.166 0.736 0.381 0.859 0.541 CB 1.614 86 residues pruned to eliminate duplicates Z: 6 5.333 1.768 0.594 0.462 0.800 0.400 CB 1.099 Z: 24 17.408 2.200 0.714 0.232 0.826 0.391 CB 1.593 24 residues pruned to eliminate duplicates Z: 18 25.164 2.216 0.817 0.432 0.941 0.529 CA 1.729 18 residues pruned to eliminate duplicates Z: 61 40.673 2.198 0.789 0.430 0.883 0.567 CB 1.625 61 residues pruned to eliminate duplicates Z: 9 3.485 1.580 0.505 0.276 0.625 0.500 CB 1.068 Z: 36 32.756 2.230 0.867 0.423 0.886 0.571 CB 1.628 36 residues pruned to eliminate duplicates Z: 28 17.458 1.859 0.709 0.451 0.852 0.630 CB 1.305 28 residues pruned to eliminate duplicates Z: 6 8.882 1.546 1.017 0.836 1.000 0.800 CA 0.954 6 residues pruned to eliminate duplicates Z: 8 8.114 1.843 0.805 0.503 0.714 0.429 CB 1.287 Z: 35 17.153 1.927 0.537 0.440 0.765 0.500 CB 1.381 35 residues pruned to eliminate duplicates Z: 15 13.889 1.956 0.780 0.478 0.786 0.571 CB 1.387 15 residues pruned to eliminate duplicates Z: 86 51.936 2.203 0.895 0.421 0.882 0.553 CB 1.660 86 residues pruned to eliminate duplicates Z: 38 16.421 1.868 0.624 0.397 0.811 0.622 CB 1.224 38 residues pruned to eliminate duplicates Z: 25 17.819 1.920 0.682 0.460 0.833 0.542 CB 1.408 25 residues pruned to eliminate duplicates Z: 7 4.033 1.805 0.231 0.321 0.667 0.667 N 1.353 Z: 7 14.039 2.241 0.598 0.726 1.000 0.833 CA 1.306 7 residues pruned to eliminate duplicates Z: 20 16.409 2.068 0.542 0.396 0.895 0.316 CA 1.473 20 residues pruned to eliminate duplicates Z: 56 39.942 2.278 0.820 0.407 0.855 0.545 CB 1.676 56 residues pruned to eliminate duplicates Z: 18 29.402 2.188 1.049 0.528 1.000 0.647 CB 1.546 18 residues pruned to eliminate duplicates Z: 8 2.335 1.595 0.334 0.403 0.714 0.714 CB 0.643 Z: 38 26.795 2.163 0.656 0.379 0.811 0.541 CA 1.725 38 residues pruned to eliminate duplicates Z: 13 9.619 1.939 0.694 0.464 0.667 0.667 CB 1.316 13 residues pruned to eliminate duplicates Z: 6 2.811 1.667 0.446 0.291 0.600 0.400 CB 1.099 Z: 6 3.170 1.578 1.002 0.638 0.800 0.600 N 0.493 6 residues pruned to eliminate duplicates Z: 87 45.812 2.185 0.817 0.415 0.849 0.581 CB 1.603 87 residues pruned to eliminate duplicates Z: 42 30.895 2.126 0.794 0.388 0.976 0.585 CB 1.460 42 residues pruned to eliminate duplicates Z: 7 2.409 1.419 0.635 0.621 0.667 0.500 CB 0.567 Z: 10 6.423 1.552 0.806 0.361 0.889 0.222 CB 0.998 9 residues pruned to eliminate duplicates Z: 9 3.449 1.651 0.058 0.392 0.625 0.500 N 1.252 Z: 7 6.603 1.780 0.840 0.590 0.833 0.500 CB 0.906 Z: 7 10.200 1.717 0.633 0.801 0.833 0.667 CA 1.370 7 residues pruned to eliminate duplicates Z: 66 40.238 2.223 0.827 0.392 0.862 0.615 CB 1.599 66 residues pruned to eliminate duplicates Z: 8 2.946 1.599 0.606 0.290 0.714 0.286 CB 0.769 Z: 13 9.861 1.954 0.518 0.380 0.833 0.417 CB 1.309 13 residues pruned to eliminate duplicates Z: 30 19.769 2.034 0.697 0.443 0.793 0.517 CB 1.422 30 residues pruned to eliminate duplicates Z: 11 4.191 1.664 0.397 0.193 0.600 0.200 CB 1.372 11 residues pruned to eliminate duplicates Z: 33 29.609 2.085 0.812 0.451 0.938 0.594 CB 1.553 33 residues pruned to eliminate duplicates Z: 8 4.350 1.622 0.133 0.423 0.857 0.429 N 1.130 Z: 9 13.919 1.873 0.768 0.616 1.000 0.875 CA 1.331 9 residues pruned to eliminate duplicates Z: 7 2.642 1.487 0.328 0.351 0.833 0.500 CB 0.770 Z: 9 14.247 1.823 0.831 0.849 0.875 0.500 CB 1.278 9 residues pruned to eliminate duplicates Z: 11 15.357 1.919 0.530 0.612 1.000 0.800 CA 1.488 11 residues pruned to eliminate duplicates Z: 72 36.812 2.164 0.796 0.370 0.887 0.521 CB 1.457 72 residues pruned to eliminate duplicates Z: 41 16.979 1.884 0.545 0.429 0.800 0.475 CB 1.240 41 residues pruned to eliminate duplicates Z: 18 9.499 1.895 0.688 0.231 0.765 0.471 CB 1.288 18 residues pruned to eliminate duplicates Z: 33 31.319 2.268 0.795 0.376 0.906 0.500 CA 1.712 33 residues pruned to eliminate duplicates Z: 18 19.830 2.166 0.710 0.541 0.882 0.706 CA 1.413 18 residues pruned to eliminate duplicates Z: 29 19.562 1.967 0.676 0.322 0.857 0.571 CB 1.592 23 residues pruned to eliminate duplicates Z: 41 26.787 2.208 0.724 0.377 0.875 0.550 CB 1.450 41 residues pruned to eliminate duplicates Z: 8 13.136 2.044 0.625 0.847 0.857 0.714 CB 1.295 8 residues pruned to eliminate duplicates Z: 11 12.688 1.642 0.879 0.694 0.900 0.800 CB 1.210 11 residues pruned to eliminate duplicates Z: 29 29.394 2.179 0.866 0.492 0.857 0.607 CB 1.608 29 residues pruned to eliminate duplicates Z: 51 41.121 2.217 0.848 0.428 0.940 0.440 CA 1.627 51 residues pruned to eliminate duplicates Z: 17 22.737 2.193 0.970 0.523 0.875 0.562 CB 1.470 17 residues pruned to eliminate duplicates Z: 20 25.623 2.304 0.689 0.447 0.947 0.632 CA 1.684 20 residues pruned to eliminate duplicates Z: 9 5.641 1.724 0.582 0.232 0.750 0.375 CB 1.333 6 0.884 1.639 0.315 0.296 0.800 0.600 CB 0.288 ? Z: 6 5.528 1.603 0.315 0.776 1.000 0.400 CA 0.919 7 residues pruned to eliminate duplicates Z: 8 4.357 1.765 0.410 0.378 0.714 0.286 N 1.055 Z: 27 14.779 1.932 0.635 0.336 0.769 0.577 CB 1.427 27 residues pruned to eliminate duplicates Z: 77 53.577 2.187 0.889 0.469 0.974 0.618 CB 1.577 77 residues pruned to eliminate duplicates Z: 7 3.811 1.801 0.207 0.244 0.833 0.500 C 1.154 Z: 59 37.404 2.250 0.777 0.398 0.845 0.586 CA 1.618 59 residues pruned to eliminate duplicates Z: 6 8.481 1.851 0.734 0.793 1.000 0.600 CA 0.914 Z: 13 13.402 1.970 0.847 0.489 0.833 0.667 CB 1.290 Z: 6 5.411 1.503 0.929 0.605 0.800 0.600 CB 0.944 Z: 6 7.342 1.773 0.571 0.633 0.800 0.600 CA 1.301 6 residues pruned to eliminate duplicates Z: 40 32.121 2.151 0.825 0.443 0.923 0.538 CB 1.506 40 residues pruned to eliminate duplicates Z: 7 6.785 1.889 0.572 0.245 0.833 0.667 CB 1.502 Z: 7 3.507 1.695 -0.078 0.576 0.833 0.667 CB 1.022 Z: 8 12.199 1.801 0.779 0.832 1.000 0.714 CA 1.080 8 residues pruned to eliminate duplicates Z: 73 40.753 2.162 0.823 0.396 0.889 0.597 CB 1.530 73 residues pruned to eliminate duplicates Z: 46 31.644 2.281 0.717 0.358 0.911 0.578 CB 1.540 46 residues pruned to eliminate duplicates Z: 13 14.617 1.829 0.606 0.570 1.000 0.583 CA 1.342 13 residues pruned to eliminate duplicates Z: 16 12.343 1.944 0.657 0.374 0.933 0.667 CB 1.213 19 residues pruned to eliminate duplicates Z: 36 20.569 2.032 0.684 0.348 0.914 0.600 CB 1.309 37 residues pruned to eliminate duplicates Z: 8 11.625 1.914 0.319 0.810 0.857 0.571 CA 1.550 8 residues pruned to eliminate duplicates Z: 17 14.828 2.043 0.533 0.379 0.938 0.562 CB 1.435 17 residues pruned to eliminate duplicates Z: 11 7.068 2.031 0.450 0.287 0.600 0.300 CB 1.609 9 residues pruned to eliminate duplicates Z: 34 18.180 1.878 0.584 0.466 0.879 0.545 CB 1.254 31 residues pruned to eliminate duplicates Z: 48 19.140 1.928 0.687 0.381 0.787 0.447 CB 1.238 48 residues pruned to eliminate duplicates Z: 6 3.056 1.511 1.055 0.541 0.600 0.400 CB 0.705 Z: 11 8.322 1.733 0.675 0.548 0.900 0.700 CB 0.962 Z: 9 12.732 1.833 0.558 0.858 1.000 1.000 CA 1.160 9 residues pruned to eliminate duplicates Z: 31 19.651 1.916 0.555 0.433 0.900 0.467 CB 1.435 31 residues pruned to eliminate duplicates Z: 15 4.099 1.560 0.443 0.257 0.786 0.286 CB 0.819 13 residues pruned to eliminate duplicates Z: 32 20.865 1.943 0.604 0.492 0.871 0.516 CB 1.391 33 residues pruned to eliminate duplicates Z: 9 2.594 1.610 -0.052 0.566 1.000 0.500 CB 0.563 Z: 8 2.504 1.642 0.394 0.342 0.714 0.571 CB 0.687 8 residues pruned to eliminate duplicates Z: 6 10.017 1.751 0.649 0.872 1.000 1.000 CA 1.131 6 residues pruned to eliminate duplicates Z: 6 4.369 1.887 -0.137 0.751 1.000 0.800 CB 0.959 Z: 25 22.838 2.281 0.857 0.319 0.833 0.625 CB 1.612 25 residues pruned to eliminate duplicates Z: 7 10.281 1.819 0.472 0.728 0.833 0.833 CA 1.532 8 residues pruned to eliminate duplicates Z: 62 31.898 2.016 0.702 0.422 0.852 0.623 CB 1.514 62 residues pruned to eliminate duplicates Z: 22 19.582 1.877 0.949 0.461 0.905 0.571 CB 1.343 22 residues pruned to eliminate duplicates Z: 10 14.306 1.799 0.726 0.891 1.000 0.778 CB 1.105 10 residues pruned to eliminate duplicates Z: 7 9.398 1.580 0.864 0.721 0.833 0.500 CA 1.280 6 residues pruned to eliminate duplicates 6 1.974 1.756 0.363 0.297 0.600 0.400 CB 0.772 ? Z: 22 16.865 2.073 0.940 0.281 0.810 0.381 CB 1.447 22 residues pruned to eliminate duplicates Z: 98 50.743 2.146 0.861 0.457 0.887 0.526 CB 1.520 98 residues pruned to eliminate duplicates Z: 9 3.595 1.664 -0.139 0.526 0.750 0.750 CB 1.152 Z: 31 35.791 2.198 0.999 0.523 0.933 0.633 CB 1.557 31 residues pruned to eliminate duplicates Z: 44 36.034 2.139 1.028 0.386 0.860 0.465 CA 1.662 44 residues pruned to eliminate duplicates Z: 6 4.444 1.585 0.660 0.404 0.800 0.600 CB 1.045 Z: 24 19.796 1.794 0.801 0.537 0.913 0.522 CB 1.350 21 residues pruned to eliminate duplicates Z: 38 24.943 2.073 0.649 0.410 0.838 0.622 CB 1.574 38 residues pruned to eliminate duplicates Z: 21 23.244 2.257 0.685 0.401 0.900 0.500 CA 1.686 21 residues pruned to eliminate duplicates Z: 15 15.338 1.782 0.893 0.563 0.857 0.714 CB 1.334 Z: 85 45.578 2.190 0.754 0.392 0.905 0.512 CB 1.605 85 residues pruned to eliminate duplicates Z: 13 12.859 2.018 0.567 0.532 0.833 0.750 CB 1.365 13 residues pruned to eliminate duplicates Z: 8 4.506 1.381 0.507 0.308 1.000 0.286 CA 1.013 Z: 8 3.975 1.844 -0.127 0.577 1.000 0.857 CB 0.867 Z: 11 26.853 2.167 1.179 0.624 1.000 0.900 CB 1.600 11 residues pruned to eliminate duplicates Z: 8 4.828 1.785 0.290 0.234 0.714 0.429 CB 1.512 Z: 7 6.230 1.718 0.444 0.671 0.667 0.500 CA 1.314 7 residues pruned to eliminate duplicates Z: 24 16.266 2.003 0.621 0.376 1.000 0.565 CB 1.193 26 residues pruned to eliminate duplicates Z: 71 53.201 2.209 0.938 0.491 0.914 0.657 CA 1.640 71 residues pruned to eliminate duplicates Z: 7 9.397 1.960 0.812 0.539 0.833 0.667 CB 1.248 7 residues pruned to eliminate duplicates Z: 23 14.180 1.705 0.737 0.426 0.909 0.591 CB 1.212 24 residues pruned to eliminate duplicates Z: 38 18.805 1.856 0.637 0.430 0.838 0.378 CB 1.306 38 residues pruned to eliminate duplicates 6 0.513 1.659 -0.297 0.331 0.600 0.400 CB 0.395 ? Z: 15 24.218 2.170 0.612 0.618 1.000 0.714 CA 1.655 15 residues pruned to eliminate duplicates Z: 45 24.259 2.129 0.813 0.357 0.773 0.523 CB 1.431 45 residues pruned to eliminate duplicates Z: 37 22.018 2.155 0.607 0.363 0.806 0.472 CB 1.524 37 residues pruned to eliminate duplicates Z: 27 24.123 2.175 0.606 0.366 0.923 0.500 CB 1.693 27 residues pruned to eliminate duplicates Z: 22 13.773 1.901 0.614 0.354 0.810 0.571 CB 1.416 22 residues pruned to eliminate duplicates Z: 46 32.302 1.993 0.779 0.452 0.911 0.556 CB 1.565 46 residues pruned to eliminate duplicates Z: 35 30.676 2.201 0.783 0.434 0.912 0.559 CA 1.575 35 residues pruned to eliminate duplicates Z: 30 28.900 2.135 0.769 0.463 0.897 0.552 CB 1.647 30 residues pruned to eliminate duplicates Z: 33 15.111 1.854 0.646 0.370 0.781 0.531 CB 1.288 33 residues pruned to eliminate duplicates Z: 6 9.312 1.643 0.725 0.806 1.000 0.800 CA 1.124 6 residues pruned to eliminate duplicates Z: 49 23.106 1.952 0.715 0.342 0.875 0.458 CB 1.351 49 residues pruned to eliminate duplicates Z: 11 6.529 1.919 0.142 0.440 0.900 0.900 CB 1.114 11 residues pruned to eliminate duplicates Z: 21 29.705 2.261 0.958 0.542 0.950 0.650 CA 1.516 21 residues pruned to eliminate duplicates Z: 124 53.947 2.120 0.837 0.452 0.878 0.512 CB 1.494 124 residues pruned to eliminate duplicates Z: 6 4.769 1.599 1.097 0.564 0.800 0.600 CB 0.747 Z: 59 49.340 2.234 0.916 0.482 0.931 0.603 CA 1.655 59 residues pruned to eliminate duplicates Z: 36 23.814 2.247 0.803 0.301 0.800 0.600 CB 1.550 36 residues pruned to eliminate duplicates Z: 6 4.458 1.542 0.921 0.465 0.800 0.600 CB 0.872 Z: 6 9.071 1.900 0.511 0.652 0.800 0.400 CB 1.533 6 residues pruned to eliminate duplicates Z: 7 4.736 1.294 0.656 0.593 1.000 0.667 N 0.826 Z: 27 20.664 1.997 0.641 0.494 0.885 0.538 CB 1.406 27 residues pruned to eliminate duplicates Z: 10 5.396 1.867 0.193 0.185 0.889 0.444 CB 1.326 10 residues pruned to eliminate duplicates Z: 30 20.601 1.999 0.648 0.442 0.862 0.586 CB 1.430 32 residues pruned to eliminate duplicates Z: 46 30.086 2.258 0.631 0.382 0.867 0.556 CB 1.594 46 residues pruned to eliminate duplicates Z: 8 4.169 1.838 0.188 0.582 0.857 0.571 CB 0.778 Z: 9 9.372 1.854 0.887 0.394 0.875 0.500 CB 1.211 9 residues pruned to eliminate duplicates Z: 6 11.471 1.978 0.612 0.483 1.000 0.800 CB 1.636 Z: 21 11.941 1.797 0.536 0.448 0.800 0.400 CB 1.275 21 residues pruned to eliminate duplicates Z: 13 10.842 1.723 0.676 0.445 0.833 0.667 N 1.377 Z: 6 5.594 1.786 0.384 0.504 0.800 0.800 CB 1.261 Z: 10 7.264 1.748 0.639 0.402 0.778 0.444 N 1.204 Z: 6 4.910 1.612 0.366 0.450 0.800 0.800 CA 1.311 Using tripeptides from previous cycle as seeds Z: 6 3.514 1.935 -0.009 0.572 1.000 0.600 CB 0.764 5 residues pruned to eliminate duplicates Z: 6 5.291 1.775 0.640 0.271 0.800 0.600 CA 1.318 6 residues pruned to eliminate duplicates Z: 45 32.569 2.206 0.890 0.436 0.841 0.568 CB 1.496 45 residues pruned to eliminate duplicates Z: 14 15.130 2.000 0.696 0.505 0.846 0.615 CB 1.454 14 residues pruned to eliminate duplicates Z: 34 28.795 2.257 0.770 0.432 0.879 0.576 CB 1.532 34 residues pruned to eliminate duplicates Z: 38 28.841 2.227 0.756 0.399 0.838 0.514 CB 1.610 38 residues pruned to eliminate duplicates Z: 72 40.080 2.214 0.714 0.366 0.859 0.479 CA 1.684 72 residues pruned to eliminate duplicates Z: 89 42.794 2.184 0.652 0.389 0.886 0.511 CB 1.604 89 residues pruned to eliminate duplicates Z: 36 28.793 2.271 0.781 0.425 0.800 0.571 CB 1.626 37 residues pruned to eliminate duplicates Z: 7 7.140 2.114 0.283 0.452 0.833 0.167 CA 1.355 7 residues pruned to eliminate duplicates Z: 25 22.705 2.233 0.874 0.338 0.833 0.458 CB 1.586 25 residues pruned to eliminate duplicates Z: 45 28.802 2.244 0.758 0.315 0.841 0.545 CB 1.606 44 residues pruned to eliminate duplicates Z: 8 14.969 2.027 0.895 0.489 1.000 0.857 CA 1.490 8 residues pruned to eliminate duplicates Z: 32 25.240 2.235 0.882 0.365 0.871 0.516 CB 1.431 32 residues pruned to eliminate duplicates Z: 44 33.825 2.282 0.812 0.418 0.860 0.512 CB 1.579 44 residues pruned to eliminate duplicates Z: 59 40.434 2.254 0.726 0.386 0.914 0.552 CA 1.685 59 residues pruned to eliminate duplicates Z: 45 34.883 2.253 0.818 0.372 0.886 0.568 CB 1.660 45 residues pruned to eliminate duplicates Z: 85 45.603 2.176 0.680 0.425 0.905 0.536 CB 1.625 85 residues pruned to eliminate duplicates Z: 85 45.362 2.173 0.763 0.387 0.905 0.571 CB 1.611 85 residues pruned to eliminate duplicates Z: 67 42.411 2.281 0.734 0.374 0.894 0.545 CA 1.688 67 residues pruned to eliminate duplicates Z: 72 38.477 2.207 0.745 0.345 0.873 0.592 CA 1.608 72 residues pruned to eliminate duplicates Z: 49 27.357 2.187 0.642 0.361 0.833 0.562 CB 1.533 49 residues pruned to eliminate duplicates Z: 82 45.679 2.199 0.734 0.387 0.938 0.580 CB 1.599 82 residues pruned to eliminate duplicates Z: 73 38.826 2.262 0.693 0.356 0.833 0.597 CA 1.675 73 residues pruned to eliminate duplicates Z: 12 5.754 2.011 0.377 0.195 0.727 0.000 CB 1.239 12 residues pruned to eliminate duplicates Z: 55 36.370 2.318 0.773 0.335 0.870 0.574 CB 1.657 55 residues pruned to eliminate duplicates Z: 72 41.655 2.224 0.853 0.358 0.845 0.535 CA 1.654 72 residues pruned to eliminate duplicates Z: 54 43.025 2.285 0.984 0.360 0.868 0.509 CA 1.747 54 residues pruned to eliminate duplicates Z: 45 31.414 2.246 0.824 0.363 0.841 0.568 CB 1.593 45 residues pruned to eliminate duplicates Z: 78 39.493 2.208 0.683 0.362 0.870 0.584 CB 1.615 78 residues pruned to eliminate duplicates Z: 53 32.780 2.250 0.695 0.370 0.846 0.462 CA 1.619 53 residues pruned to eliminate duplicates Z: 77 41.752 2.156 0.671 0.428 0.908 0.605 CA 1.578 76 residues pruned to eliminate duplicates Z: 7 10.405 1.855 1.105 0.483 0.833 0.500 CB 1.328 7 residues pruned to eliminate duplicates Z: 36 29.592 2.303 0.763 0.358 0.886 0.571 CA 1.621 36 residues pruned to eliminate duplicates Z: 45 32.691 2.233 0.792 0.416 0.864 0.659 CB 1.556 45 residues pruned to eliminate duplicates Z: 36 26.074 2.272 0.636 0.385 0.857 0.600 CA 1.563 36 residues pruned to eliminate duplicates Z: 46 28.671 2.202 0.690 0.397 0.844 0.578 CB 1.517 46 residues pruned to eliminate duplicates Z: 83 40.044 2.194 0.634 0.353 0.890 0.500 CA 1.624 83 residues pruned to eliminate duplicates Z: 39 27.604 2.240 0.705 0.383 0.921 0.526 CA 1.442 39 residues pruned to eliminate duplicates Z: 39 30.073 2.306 0.762 0.363 0.895 0.500 CA 1.555 39 residues pruned to eliminate duplicates Z: 86 41.595 2.187 0.693 0.371 0.871 0.459 CB 1.608 86 residues pruned to eliminate duplicates Z: 61 43.429 2.298 0.939 0.354 0.883 0.550 CA 1.668 61 residues pruned to eliminate duplicates Z: 57 28.169 2.139 0.606 0.318 0.857 0.500 CB 1.564 57 residues pruned to eliminate duplicates Z: 73 40.268 2.213 0.681 0.382 0.889 0.514 CB 1.626 73 residues pruned to eliminate duplicates Z: 76 43.035 2.212 0.748 0.380 0.907 0.573 CA 1.610 76 residues pruned to eliminate duplicates Z: 6 2.299 1.776 0.438 0.274 0.600 0.200 CA 0.866 6 residues pruned to eliminate duplicates Z: 71 43.544 2.212 0.830 0.384 0.886 0.600 CB 1.642 71 residues pruned to eliminate duplicates Z: 87 46.474 2.169 0.730 0.395 0.907 0.453 CB 1.645 87 residues pruned to eliminate duplicates Z: 24 21.696 2.313 0.666 0.355 0.826 0.522 CA 1.661 24 residues pruned to eliminate duplicates Z: 67 44.925 2.295 0.809 0.377 0.909 0.545 CA 1.670 67 residues pruned to eliminate duplicates Z: 67 45.893 2.300 0.746 0.398 0.924 0.606 CA 1.695 67 residues pruned to eliminate duplicates Z: 38 34.014 2.331 0.823 0.412 0.892 0.568 CA 1.617 38 residues pruned to eliminate duplicates Z: 71 41.952 2.259 0.739 0.372 0.900 0.486 CA 1.627 71 residues pruned to eliminate duplicates Z: 70 45.628 2.279 0.787 0.394 0.913 0.551 CA 1.653 70 residues pruned to eliminate duplicates Z: 67 43.006 2.260 0.714 0.385 0.924 0.576 CA 1.671 67 residues pruned to eliminate duplicates Z: 69 41.824 2.251 0.780 0.358 0.882 0.574 CA 1.671 69 residues pruned to eliminate duplicates Z: 68 42.422 2.254 0.799 0.370 0.910 0.597 CA 1.614 68 residues pruned to eliminate duplicates Z: 112 46.839 2.204 0.728 0.383 0.883 0.595 CB 1.497 112 residues pruned to eliminate duplicates Z: 53 35.300 2.184 0.746 0.364 0.923 0.519 CA 1.609 53 residues pruned to eliminate duplicates Z: 98 47.732 2.217 0.781 0.384 0.856 0.515 CB 1.622 98 residues pruned to eliminate duplicates Z: 84 47.144 2.223 0.844 0.390 0.880 0.590 CB 1.613 84 residues pruned to eliminate duplicates Z: 36 24.164 2.084 0.808 0.390 0.829 0.543 CB 1.470 36 residues pruned to eliminate duplicates Z: 9 6.316 1.592 0.566 0.418 1.000 0.750 CB 0.976 Z: 7 4.902 1.411 0.553 0.353 1.000 0.333 CB 1.071 5 residues pruned to eliminate duplicates Z: 6 5.391 1.745 1.074 0.406 0.600 0.200 CB 1.226 Z: 6 2.960 1.592 0.497 0.418 0.600 0.200 CB 1.008 Z: 7 9.118 1.950 0.700 0.445 0.833 0.167 CA 1.427 13 residues pruned to eliminate duplicates Z: 9 11.340 1.956 0.758 0.489 0.875 0.500 CA 1.347 16 residues pruned to eliminate duplicates Z: 30 30.603 2.189 0.852 0.417 0.966 0.517 CB 1.584 30 residues pruned to eliminate duplicates Z: 44 32.474 2.146 1.019 0.391 0.884 0.488 CB 1.452 44 residues pruned to eliminate duplicates Z: 47 34.687 2.061 0.787 0.464 0.957 0.630 CB 1.506 47 residues pruned to eliminate duplicates Z: 27 30.838 2.214 0.746 0.476 0.962 0.500 CB 1.668 27 residues pruned to eliminate duplicates Z: 30 34.235 2.208 0.901 0.479 0.966 0.586 CB 1.603 30 residues pruned to eliminate duplicates Z: 32 31.894 2.153 0.903 0.416 0.935 0.452 CB 1.631 32 residues pruned to eliminate duplicates Z: 31 31.193 2.147 0.973 0.460 0.867 0.600 CB 1.615 31 residues pruned to eliminate duplicates Z: 32 29.345 2.139 0.781 0.433 0.935 0.516 CB 1.585 32 residues pruned to eliminate duplicates Z: 31 33.177 2.175 0.868 0.436 0.967 0.567 CB 1.648 31 residues pruned to eliminate duplicates Z: 31 32.911 2.168 0.985 0.450 0.900 0.533 CB 1.633 31 residues pruned to eliminate duplicates Z: 45 31.164 2.135 0.842 0.387 0.932 0.614 CB 1.444 45 residues pruned to eliminate duplicates Z: 30 34.900 2.196 1.015 0.488 0.931 0.483 CB 1.593 30 residues pruned to eliminate duplicates Z: 26 16.658 1.910 0.649 0.351 0.880 0.600 CA 1.413 26 residues pruned to eliminate duplicates Z: 17 17.551 2.047 0.743 0.424 0.938 0.750 CB 1.420 17 residues pruned to eliminate duplicates Z: 33 26.360 2.062 0.654 0.419 0.938 0.531 CB 1.586 33 residues pruned to eliminate duplicates Z: 30 31.823 2.163 0.826 0.440 1.000 0.655 CB 1.592 30 residues pruned to eliminate duplicates Z: 44 30.464 2.173 0.683 0.405 0.930 0.581 CB 1.509 44 residues pruned to eliminate duplicates Z: 31 31.911 2.150 0.854 0.454 0.933 0.600 CB 1.642 31 residues pruned to eliminate duplicates Z: 33 33.133 2.124 0.936 0.403 0.969 0.531 CA 1.629 33 residues pruned to eliminate duplicates Z: 30 21.425 2.094 0.756 0.367 0.966 0.586 CB 1.293 30 residues pruned to eliminate duplicates Z: 29 35.322 2.205 0.925 0.478 1.000 0.714 CB 1.608 29 residues pruned to eliminate duplicates Z: 57 34.907 2.135 0.767 0.415 0.911 0.536 CB 1.483 57 residues pruned to eliminate duplicates Z: 60 39.131 2.106 0.867 0.447 0.949 0.627 CB 1.442 60 residues pruned to eliminate duplicates Z: 6 3.987 1.615 0.266 0.353 1.000 0.600 CB 1.023 6 residues pruned to eliminate duplicates Z: 22 12.812 1.999 0.477 0.328 0.857 0.571 CB 1.334 22 residues pruned to eliminate duplicates Z: 46 27.865 2.116 0.654 0.362 0.956 0.489 CB 1.440 46 residues pruned to eliminate duplicates Z: 14 9.738 1.964 0.619 0.282 0.846 0.692 CB 1.284 14 residues pruned to eliminate duplicates Z: 31 19.497 2.066 0.603 0.362 0.933 0.600 CB 1.337 31 residues pruned to eliminate duplicates Z: 16 10.762 2.058 0.579 0.272 0.867 0.600 CB 1.277 16 residues pruned to eliminate duplicates Z: 14 10.085 1.994 0.544 0.285 0.923 0.385 CB 1.253 14 residues pruned to eliminate duplicates Z: 12 7.833 2.042 0.453 0.296 0.818 0.545 CB 1.222 12 residues pruned to eliminate duplicates Z: 10 5.734 1.817 0.330 0.164 0.889 0.444 CB 1.340 10 residues pruned to eliminate duplicates Z: 45 31.562 2.160 0.808 0.408 0.932 0.659 CB 1.440 45 residues pruned to eliminate duplicates Z: 14 10.187 2.050 0.609 0.243 0.923 0.538 CB 1.249 14 residues pruned to eliminate duplicates Z: 46 31.090 2.133 0.747 0.398 0.933 0.511 CB 1.484 45 residues pruned to eliminate duplicates Z: 6 4.841 1.716 0.265 0.494 0.800 0.400 CB 1.254 6 residues pruned to eliminate duplicates Z: 28 18.138 1.940 0.487 0.521 0.852 0.519 CB 1.391 26 residues pruned to eliminate duplicates Z: 6 4.780 1.711 0.201 0.275 1.000 0.400 CA 1.344 Z: 6 3.852 1.612 0.558 0.364 1.000 0.800 CA 0.794 6 residues pruned to eliminate duplicates Z: 26 21.755 2.021 0.650 0.497 0.880 0.600 CA 1.487 34 residues pruned to eliminate duplicates Z: 7 5.906 1.825 0.542 0.523 0.667 0.333 CB 1.256 7 residues pruned to eliminate duplicates Z: 32 18.741 1.979 0.721 0.393 0.806 0.548 CB 1.372 32 residues pruned to eliminate duplicates Z: 105 53.376 2.128 0.836 0.442 0.894 0.587 CB 1.590 105 residues pruned to eliminate duplicates Z: 33 22.978 2.109 0.854 0.327 0.844 0.531 CB 1.488 33 residues pruned to eliminate duplicates Z: 22 14.227 1.982 0.634 0.340 0.857 0.429 CB 1.331 22 residues pruned to eliminate duplicates Z: 39 17.891 1.945 0.663 0.322 0.842 0.579 CB 1.296 39 residues pruned to eliminate duplicates Z: 29 21.628 2.016 0.572 0.425 0.929 0.571 CA 1.503 29 residues pruned to eliminate duplicates Z: 68 38.646 2.156 0.697 0.410 0.881 0.448 CA 1.610 68 residues pruned to eliminate duplicates Z: 82 53.177 2.199 0.803 0.446 0.926 0.617 CA 1.701 82 residues pruned to eliminate duplicates Z: 47 38.096 2.153 0.898 0.407 0.913 0.696 CA 1.660 47 residues pruned to eliminate duplicates Z: 12 20.257 2.273 0.878 0.466 0.818 0.636 CA 1.811 12 residues pruned to eliminate duplicates Z: 52 37.655 2.308 0.746 0.353 0.902 0.529 CA 1.700 52 residues pruned to eliminate duplicates Z: 76 48.760 2.219 0.866 0.430 0.880 0.480 CB 1.661 76 residues pruned to eliminate duplicates Z: 83 41.354 2.191 0.701 0.405 0.854 0.622 CA 1.586 83 residues pruned to eliminate duplicates Z: 86 47.518 2.207 0.820 0.393 0.859 0.482 CA 1.673 86 residues pruned to eliminate duplicates Z: 75 48.051 2.240 0.816 0.406 0.905 0.622 CA 1.675 75 residues pruned to eliminate duplicates Z: 58 34.572 2.217 0.706 0.325 0.895 0.544 CA 1.639 58 residues pruned to eliminate duplicates Z: 79 45.738 2.173 0.824 0.413 0.872 0.564 CA 1.643 79 residues pruned to eliminate duplicates Z: 63 42.351 2.225 0.810 0.399 0.903 0.484 CB 1.644 63 residues pruned to eliminate duplicates Z: 101 51.204 2.144 0.900 0.400 0.880 0.530 CB 1.587 101 residues pruned to eliminate duplicates Z: 81 38.427 2.194 0.707 0.366 0.863 0.500 CB 1.536 81 residues pruned to eliminate duplicates Z: 119 57.419 2.173 0.843 0.415 0.898 0.559 CB 1.606 119 residues pruned to eliminate duplicates Z: 46 26.112 2.157 0.765 0.311 0.844 0.444 CB 1.494 46 residues pruned to eliminate duplicates Z: 36 36.642 2.346 0.743 0.429 0.943 0.600 CA 1.729 36 residues pruned to eliminate duplicates Z: 76 48.987 2.223 0.878 0.408 0.880 0.613 CB 1.696 76 residues pruned to eliminate duplicates Z: 23 23.597 2.222 0.843 0.314 1.000 0.591 CB 1.510 23 residues pruned to eliminate duplicates Z: 57 37.168 2.192 0.834 0.364 0.875 0.446 CB 1.635 57 residues pruned to eliminate duplicates Z: 95 41.984 2.117 0.764 0.398 0.862 0.532 CB 1.498 95 residues pruned to eliminate duplicates Z: 57 38.039 2.240 0.781 0.362 0.929 0.482 CB 1.593 57 residues pruned to eliminate duplicates Z: 100 54.262 2.178 0.801 0.437 0.919 0.566 CB 1.614 100 residues pruned to eliminate duplicates Z: 64 45.036 2.222 0.908 0.397 0.921 0.524 CA 1.620 64 residues pruned to eliminate duplicates Z: 94 48.492 2.139 0.825 0.402 0.914 0.581 CB 1.563 94 residues pruned to eliminate duplicates Z: 42 35.156 2.236 0.793 0.380 0.951 0.561 CA 1.635 42 residues pruned to eliminate duplicates Z: 76 50.206 2.219 0.923 0.443 0.880 0.547 CA 1.637 76 residues pruned to eliminate duplicates Z: 60 50.489 2.242 0.933 0.431 0.983 0.542 CA 1.657 60 residues pruned to eliminate duplicates Z: 61 44.425 2.259 0.834 0.420 0.917 0.533 CB 1.641 61 residues pruned to eliminate duplicates Z: 47 39.760 2.225 0.815 0.442 0.935 0.587 CA 1.648 47 residues pruned to eliminate duplicates Z: 53 40.772 2.242 0.898 0.438 0.923 0.654 CB 1.535 53 residues pruned to eliminate duplicates Z: 85 53.922 2.150 0.926 0.494 0.905 0.548 CB 1.580 85 residues pruned to eliminate duplicates Z: 54 43.172 2.263 0.923 0.425 0.887 0.547 CB 1.661 54 residues pruned to eliminate duplicates Z: 38 34.625 2.186 0.805 0.496 0.919 0.676 CB 1.577 38 residues pruned to eliminate duplicates Z: 69 45.455 2.175 0.906 0.432 0.897 0.529 CA 1.590 69 residues pruned to eliminate duplicates Z: 66 35.616 2.172 0.867 0.379 0.815 0.477 CA 1.520 66 residues pruned to eliminate duplicates Z: 81 45.996 2.192 0.836 0.420 0.863 0.525 CB 1.610 81 residues pruned to eliminate duplicates Z: 62 43.916 2.246 0.866 0.415 0.869 0.492 CA 1.689 62 residues pruned to eliminate duplicates Z: 76 50.975 2.224 0.899 0.452 0.893 0.547 CA 1.638 76 residues pruned to eliminate duplicates Z: 64 44.704 2.186 0.906 0.444 0.873 0.571 CB 1.640 64 residues pruned to eliminate duplicates Z: 56 46.537 2.257 0.862 0.484 0.945 0.673 CA 1.606 56 residues pruned to eliminate duplicates Z: 20 18.869 2.179 0.569 0.496 0.842 0.789 CB 1.509 20 residues pruned to eliminate duplicates Z: 54 44.037 2.289 0.821 0.416 0.943 0.547 CA 1.679 54 residues pruned to eliminate duplicates Z: 54 44.891 2.276 0.833 0.417 0.962 0.585 CA 1.676 54 residues pruned to eliminate duplicates Z: 49 41.081 2.223 0.855 0.457 0.938 0.500 CA 1.603 49 residues pruned to eliminate duplicates Z: 57 42.058 2.274 0.845 0.384 0.929 0.536 CA 1.632 57 residues pruned to eliminate duplicates Z: 82 48.076 2.175 0.861 0.414 0.901 0.519 CB 1.601 82 residues pruned to eliminate duplicates Z: 46 38.840 2.251 0.775 0.494 0.889 0.667 CA 1.640 46 residues pruned to eliminate duplicates Z: 106 44.842 2.127 0.708 0.395 0.857 0.476 CB 1.570 106 residues pruned to eliminate duplicates Z: 75 49.557 2.222 0.842 0.420 0.919 0.541 CA 1.665 75 residues pruned to eliminate duplicates Z: 90 51.262 2.198 0.848 0.430 0.888 0.506 CA 1.621 90 residues pruned to eliminate duplicates Z: 61 42.412 2.277 0.859 0.434 0.850 0.517 CA 1.630 61 residues pruned to eliminate duplicates Z: 75 46.083 2.222 0.811 0.428 0.892 0.568 CA 1.608 75 residues pruned to eliminate duplicates Z: 71 45.940 2.206 0.907 0.421 0.900 0.543 CB 1.574 71 residues pruned to eliminate duplicates Z: 105 51.435 2.125 0.860 0.444 0.885 0.577 CB 1.528 105 residues pruned to eliminate duplicates Z: 46 43.096 2.273 0.906 0.447 0.956 0.578 CA 1.638 46 residues pruned to eliminate duplicates Z: 94 46.597 2.106 0.804 0.431 0.892 0.527 CB 1.531 94 residues pruned to eliminate duplicates Z: 75 51.201 2.203 0.869 0.472 0.905 0.486 CB 1.642 75 residues pruned to eliminate duplicates Z: 71 43.013 2.174 0.790 0.454 0.871 0.614 CB 1.589 71 residues pruned to eliminate duplicates Z: 72 43.491 2.110 0.810 0.482 0.873 0.592 CB 1.576 72 residues pruned to eliminate duplicates Z: 77 48.867 2.203 0.888 0.419 0.908 0.526 CB 1.616 77 residues pruned to eliminate duplicates Z: 15 17.427 2.030 0.789 0.474 0.857 0.571 CB 1.535 15 residues pruned to eliminate duplicates Z: 14 13.628 2.006 0.701 0.541 0.769 0.615 CB 1.383 14 residues pruned to eliminate duplicates Z: 15 17.242 1.959 0.828 0.547 0.857 0.643 CB 1.435 15 residues pruned to eliminate duplicates Z: 74 47.364 2.206 0.842 0.441 0.890 0.534 CB 1.628 74 residues pruned to eliminate duplicates Z: 77 51.928 2.193 0.921 0.438 0.908 0.579 CB 1.661 77 residues pruned to eliminate duplicates Z: 56 49.672 2.174 1.005 0.495 0.909 0.600 CB 1.699 56 residues pruned to eliminate duplicates Z: 19 15.354 1.886 0.793 0.511 0.833 0.611 CB 1.271 19 residues pruned to eliminate duplicates Z: 20 20.531 2.001 0.973 0.470 0.842 0.684 CB 1.461 20 residues pruned to eliminate duplicates Z: 82 48.095 2.162 0.810 0.466 0.877 0.494 CB 1.613 82 residues pruned to eliminate duplicates Z: 40 31.947 2.109 0.829 0.463 0.872 0.513 CB 1.580 40 residues pruned to eliminate duplicates Z: 21 21.566 2.017 0.892 0.460 0.800 0.400 CB 1.646 21 residues pruned to eliminate duplicates Z: 130 57.320 2.153 0.830 0.417 0.891 0.550 CB 1.567 130 residues pruned to eliminate duplicates Z: 26 23.446 2.095 0.936 0.482 0.880 0.520 CB 1.337 26 residues pruned to eliminate duplicates Z: 17 20.937 2.188 0.760 0.447 0.938 0.500 CB 1.532 17 residues pruned to eliminate duplicates Z: 29 28.944 2.085 0.877 0.488 1.000 0.500 CB 1.414 29 residues pruned to eliminate duplicates Z: 18 21.694 2.182 0.982 0.486 0.824 0.706 CB 1.498 18 residues pruned to eliminate duplicates Z: 29 29.463 2.076 1.058 0.500 0.964 0.500 CB 1.351 29 residues pruned to eliminate duplicates Z: 28 27.323 2.150 0.918 0.491 0.852 0.481 CB 1.511 28 residues pruned to eliminate duplicates Z: 30 25.607 2.094 0.860 0.466 0.931 0.586 CB 1.358 30 residues pruned to eliminate duplicates Z: 19 25.296 2.208 1.012 0.461 0.889 0.500 CB 1.571 19 residues pruned to eliminate duplicates Z: 17 27.752 2.227 1.038 0.508 0.938 0.562 CB 1.618 22 residues pruned to eliminate duplicates Z: 29 26.965 2.145 0.850 0.460 0.893 0.536 CB 1.498 29 residues pruned to eliminate duplicates Z: 29 23.256 2.124 0.803 0.441 0.893 0.464 CB 1.365 29 residues pruned to eliminate duplicates Z: 29 30.691 2.119 0.870 0.501 1.000 0.571 CB 1.462 29 residues pruned to eliminate duplicates Z: 27 29.238 2.191 0.824 0.493 0.962 0.538 CB 1.502 27 residues pruned to eliminate duplicates Z: 26 30.120 2.185 0.911 0.535 0.920 0.720 CB 1.515 26 residues pruned to eliminate duplicates Z: 29 27.777 2.124 0.860 0.497 0.929 0.643 CB 1.435 29 residues pruned to eliminate duplicates Z: 30 24.327 2.061 0.784 0.462 0.966 0.483 CB 1.323 30 residues pruned to eliminate duplicates Z: 30 24.513 2.058 0.825 0.467 0.931 0.552 CB 1.345 30 residues pruned to eliminate duplicates Z: 49 29.907 2.043 0.813 0.413 0.896 0.562 CB 1.424 49 residues pruned to eliminate duplicates Z: 27 26.616 2.153 0.753 0.477 0.885 0.423 CA 1.601 27 residues pruned to eliminate duplicates Z: 25 24.392 2.093 1.000 0.443 0.792 0.500 CA 1.594 25 residues pruned to eliminate duplicates Z: 27 25.181 2.137 0.829 0.468 0.885 0.500 CB 1.475 27 residues pruned to eliminate duplicates Z: 8 4.113 1.651 0.314 0.529 0.857 0.571 CB 0.813 8 residues pruned to eliminate duplicates Z: 46 29.336 2.066 0.775 0.409 0.867 0.578 CB 1.514 46 residues pruned to eliminate duplicates Z: 23 20.468 2.017 0.698 0.338 0.955 0.682 CB 1.592 23 residues pruned to eliminate duplicates Z: 51 27.014 2.008 0.764 0.344 0.860 0.460 CA 1.485 51 residues pruned to eliminate duplicates Z: 28 20.383 2.004 0.605 0.366 0.889 0.593 CB 1.584 28 residues pruned to eliminate duplicates Z: 25 17.615 1.966 0.732 0.340 0.833 0.500 CB 1.509 25 residues pruned to eliminate duplicates Z: 30 16.519 1.849 0.696 0.271 0.862 0.483 CB 1.472 29 residues pruned to eliminate duplicates Z: 7 9.406 1.905 0.754 0.290 1.000 0.333 CA 1.455 7 residues pruned to eliminate duplicates Z: 47 26.234 2.033 0.740 0.395 0.848 0.587 CB 1.441 47 residues pruned to eliminate duplicates Z: 19 17.493 2.014 0.671 0.351 0.944 0.667 CB 1.525 19 residues pruned to eliminate duplicates Z: 18 18.914 2.023 0.700 0.329 1.000 0.765 CA 1.609 18 residues pruned to eliminate duplicates Z: 48 26.913 2.032 0.696 0.375 0.872 0.511 CB 1.493 48 residues pruned to eliminate duplicates Z: 24 15.824 1.949 0.637 0.299 0.870 0.565 CB 1.489 24 residues pruned to eliminate duplicates Z: 17 19.561 2.128 0.690 0.357 0.938 0.625 CA 1.694 17 residues pruned to eliminate duplicates Z: 20 19.032 2.008 0.649 0.321 1.000 0.526 CB 1.606 20 residues pruned to eliminate duplicates Z: 26 18.543 1.936 0.739 0.378 0.880 0.520 CB 1.426 26 residues pruned to eliminate duplicates Z: 22 18.093 1.974 0.936 0.300 0.857 0.619 CB 1.506 22 residues pruned to eliminate duplicates Z: 17 17.721 1.962 0.688 0.352 1.000 0.688 N 1.570 17 residues pruned to eliminate duplicates Z: 48 29.270 2.021 0.816 0.375 0.915 0.574 CB 1.452 48 residues pruned to eliminate duplicates 292 residues left after pruning, divided into chains as follows: A: 145 B: 147 CC for partial structure against native data = 40.55 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.660, Connect. = 0.772 for dens.mod. cycle 1 = 0.300, Contrast = 0.757, Connect. = 0.791 for dens.mod. cycle 2 = 0.300, Contrast = 0.922, Connect. = 0.810 for dens.mod. cycle 3 = 0.300, Contrast = 0.950, Connect. = 0.811 for dens.mod. cycle 4 = 0.300, Contrast = 0.970, Connect. = 0.812 for dens.mod. cycle 5 = 0.300, Contrast = 0.978, Connect. = 0.813 for dens.mod. cycle 6 = 0.300, Contrast = 0.984, Connect. = 0.815 for dens.mod. cycle 7 = 0.300, Contrast = 0.986, Connect. = 0.816 for dens.mod. cycle 8 = 0.300, Contrast = 0.986, Connect. = 0.816 for dens.mod. cycle 9 = 0.300, Contrast = 0.985, Connect. = 0.817 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1779 peaks > 0.5 sigma used to seed fragment search Space for about 622 unique residues taking solvent into account 403 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 10.261 2.094 0.282 0.730 0.714 0.714 N 1.644 B: 75 52.314 2.225 0.840 0.473 0.919 0.568 CB 1.662 8 residues pruned to eliminate duplicates C: 6 14.140 2.325 0.127 0.850 1.000 1.000 CA 1.787 6 residues pruned to eliminate duplicates D: 30 34.438 2.193 0.832 0.516 0.966 0.586 CB 1.623 E: 8 6.142 1.625 0.970 0.721 0.571 0.286 CA 1.039 F: 50 23.916 1.969 0.685 0.411 0.816 0.490 CB 1.384 50 residues pruned to eliminate duplicates G: 30 24.369 2.088 0.854 0.444 0.897 0.517 CB 1.382 H: 52 37.128 2.241 0.693 0.402 0.961 0.549 CB 1.582 52 residues pruned to eliminate duplicates I: 37 26.417 2.256 0.610 0.349 0.917 0.500 CA 1.558 J: 46 32.345 2.134 0.656 0.424 0.978 0.622 CB 1.509 19 residues pruned to eliminate duplicates K: 44 32.613 2.223 0.747 0.400 0.907 0.419 CA 1.568 37 residues pruned to eliminate duplicates L: 26 19.516 2.177 0.745 0.330 0.800 0.440 CB 1.546 17 residues pruned to eliminate duplicates M: 68 44.308 2.293 0.687 0.397 0.925 0.552 CA 1.685 50 residues pruned to eliminate duplicates N: 46 34.284 2.137 0.915 0.412 0.911 0.489 CB 1.502 46 residues pruned to eliminate duplicates O: 105 53.278 2.200 0.739 0.414 0.913 0.548 CB 1.635 87 residues pruned to eliminate duplicates P: 132 55.609 2.193 0.622 0.421 0.908 0.534 CB 1.633 112 residues pruned to eliminate duplicates Q: 43 22.120 2.111 0.585 0.353 0.786 0.524 CB 1.522 43 residues pruned to eliminate duplicates R: 45 35.273 2.189 0.769 0.411 0.955 0.500 CB 1.579 45 residues pruned to eliminate duplicates S: 116 54.269 2.174 0.697 0.412 0.939 0.513 CB 1.602 116 residues pruned to eliminate duplicates T: 31 31.726 2.114 1.019 0.443 0.933 0.600 CA 1.541 31 residues pruned to eliminate duplicates U: 24 20.599 2.017 0.540 0.376 1.000 0.652 CB 1.579 7 residues pruned to eliminate duplicates V: 14 9.939 1.876 0.469 0.400 0.769 0.308 CB 1.445 W: 53 28.938 2.017 0.712 0.412 0.865 0.519 CB 1.472 53 residues pruned to eliminate duplicates X: 101 51.929 2.195 0.809 0.395 0.900 0.540 CA 1.624 101 residues pruned to eliminate duplicates Y: 17 23.978 2.176 0.980 0.413 1.000 0.500 CA 1.524 17 residues pruned to eliminate duplicates Z: 68 39.696 2.124 0.779 0.461 0.896 0.672 CB 1.491 70 residues pruned to eliminate duplicates Z: 121 62.784 2.223 0.878 0.455 0.892 0.608 CA 1.613 121 residues pruned to eliminate duplicates Z: 74 47.555 2.185 0.792 0.432 0.945 0.548 CA 1.613 74 residues pruned to eliminate duplicates Z: 104 53.263 2.192 0.746 0.421 0.913 0.573 CB 1.632 104 residues pruned to eliminate duplicates Z: 83 49.436 2.198 0.783 0.431 0.927 0.573 CA 1.613 83 residues pruned to eliminate duplicates Z: 47 36.015 2.184 0.799 0.419 0.891 0.652 CA 1.650 47 residues pruned to eliminate duplicates Z: 6 7.455 1.552 1.026 0.780 0.800 0.600 C 1.036 6 residues pruned to eliminate duplicates Z: 6 6.357 1.490 0.588 0.735 0.800 0.800 CA 1.215 6 residues pruned to eliminate duplicates Z: 84 49.128 2.236 0.855 0.406 0.916 0.518 CB 1.567 84 residues pruned to eliminate duplicates Z: 80 47.697 2.187 0.758 0.474 0.886 0.582 CB 1.618 80 residues pruned to eliminate duplicates Z: 30 21.288 2.032 0.765 0.415 0.897 0.448 CB 1.343 30 residues pruned to eliminate duplicates Z: 55 31.610 2.114 0.745 0.398 0.870 0.593 CB 1.492 53 residues pruned to eliminate duplicates Z: 22 26.846 2.273 0.941 0.416 0.905 0.714 CA 1.603 22 residues pruned to eliminate duplicates Z: 7 8.541 1.741 0.913 0.619 0.833 0.500 CA 1.122 Z: 73 44.022 2.181 0.798 0.416 0.875 0.542 CB 1.650 73 residues pruned to eliminate duplicates Z: 20 19.348 2.175 0.502 0.485 0.895 0.737 CB 1.541 20 residues pruned to eliminate duplicates Z: 17 17.498 1.999 0.903 0.457 0.812 0.562 CB 1.479 17 residues pruned to eliminate duplicates Z: 6 8.399 1.506 0.806 0.739 1.000 0.800 CA 1.114 Z: 8 12.129 1.904 0.292 0.861 1.000 0.857 CA 1.370 8 residues pruned to eliminate duplicates Z: 46 30.507 2.125 0.848 0.389 0.956 0.444 CB 1.363 46 residues pruned to eliminate duplicates Z: 17 11.394 2.051 0.413 0.399 0.812 0.312 CB 1.346 17 residues pruned to eliminate duplicates Z: 6 7.158 1.791 0.401 0.671 1.000 0.800 CA 1.090 6 residues pruned to eliminate duplicates Z: 46 35.653 2.147 0.838 0.417 0.956 0.644 CB 1.537 53 residues pruned to eliminate duplicates Z: 8 13.894 1.895 0.332 0.893 1.000 0.857 N 1.494 8 residues pruned to eliminate duplicates Z: 9 8.239 1.668 0.393 0.616 1.000 0.500 CB 1.123 Z: 26 18.826 2.161 0.478 0.360 0.880 0.600 CA 1.557 26 residues pruned to eliminate duplicates Z: 42 31.625 2.291 0.733 0.362 0.854 0.537 CA 1.691 42 residues pruned to eliminate duplicates Z: 10 8.039 1.642 0.638 0.689 0.778 0.667 CB 1.078 10 residues pruned to eliminate duplicates Z: 38 25.984 2.062 0.738 0.342 0.892 0.622 CB 1.587 38 residues pruned to eliminate duplicates Z: 59 46.635 2.245 0.789 0.474 0.931 0.569 CA 1.681 59 residues pruned to eliminate duplicates Z: 55 39.553 2.298 0.758 0.422 0.907 0.611 CA 1.592 55 residues pruned to eliminate duplicates Z: 45 35.419 2.153 0.858 0.410 0.955 0.591 CB 1.537 45 residues pruned to eliminate duplicates Z: 103 51.894 2.212 0.767 0.411 0.873 0.588 CA 1.654 103 residues pruned to eliminate duplicates Z: 37 26.332 2.160 0.835 0.340 0.833 0.556 CB 1.582 37 residues pruned to eliminate duplicates Z: 67 39.414 2.305 0.699 0.384 0.833 0.591 CA 1.682 68 residues pruned to eliminate duplicates Z: 11 11.857 1.695 0.794 0.687 0.800 0.500 CB 1.299 11 residues pruned to eliminate duplicates Z: 12 10.639 1.817 1.099 0.410 0.727 0.455 CB 1.270 12 residues pruned to eliminate duplicates Z: 102 52.977 2.195 0.757 0.439 0.921 0.594 CB 1.581 102 residues pruned to eliminate duplicates Z: 100 50.388 2.184 0.719 0.413 0.899 0.465 CB 1.643 100 residues pruned to eliminate duplicates Z: 80 50.112 2.170 0.839 0.481 0.899 0.608 CB 1.602 80 residues pruned to eliminate duplicates Z: 104 52.569 2.204 0.775 0.417 0.874 0.612 CB 1.653 104 residues pruned to eliminate duplicates Z: 10 17.211 1.892 0.669 0.792 1.000 0.778 CA 1.406 10 residues pruned to eliminate duplicates Z: 28 18.296 1.982 0.690 0.309 0.852 0.556 CA 1.525 28 residues pruned to eliminate duplicates Z: 11 20.440 2.042 1.194 0.567 0.800 0.700 CA 1.691 11 residues pruned to eliminate duplicates Z: 37 26.999 2.219 0.630 0.359 0.917 0.556 CA 1.581 37 residues pruned to eliminate duplicates Z: 18 16.082 2.039 0.758 0.364 0.882 0.471 CB 1.427 18 residues pruned to eliminate duplicates Z: 38 31.556 2.093 0.719 0.555 0.892 0.514 CB 1.532 38 residues pruned to eliminate duplicates Z: 9 11.005 1.994 1.027 0.481 0.750 0.625 CB 1.308 Z: 40 24.823 2.157 0.812 0.338 0.821 0.538 CB 1.479 39 residues pruned to eliminate duplicates Z: 23 20.863 2.079 0.655 0.350 0.955 0.682 CA 1.592 23 residues pruned to eliminate duplicates Z: 42 22.269 2.101 0.601 0.412 0.829 0.610 CB 1.367 42 residues pruned to eliminate duplicates 8 1.961 1.487 0.876 0.222 0.429 0.286 CB 0.858 ? Z: 81 46.648 2.214 0.794 0.422 0.875 0.625 CA 1.627 81 residues pruned to eliminate duplicates Z: 105 54.770 2.237 0.726 0.427 0.923 0.538 CA 1.626 105 residues pruned to eliminate duplicates Z: 90 46.702 2.230 0.733 0.402 0.876 0.562 CB 1.620 90 residues pruned to eliminate duplicates Z: 101 49.085 2.186 0.731 0.400 0.880 0.560 CA 1.636 101 residues pruned to eliminate duplicates Z: 44 34.896 2.106 0.854 0.513 0.907 0.651 CB 1.483 44 residues pruned to eliminate duplicates Z: 9 7.143 1.686 0.528 0.607 0.750 0.750 N 1.181 9 residues pruned to eliminate duplicates Z: 113 53.218 2.190 0.751 0.407 0.920 0.536 CB 1.572 113 residues pruned to eliminate duplicates Z: 104 61.796 2.224 0.861 0.454 0.932 0.641 CA 1.655 104 residues pruned to eliminate duplicates Z: 91 45.666 2.209 0.736 0.382 0.867 0.522 CA 1.642 91 residues pruned to eliminate duplicates Z: 8 5.396 1.445 0.976 0.595 0.857 0.429 CA 0.761 8 residues pruned to eliminate duplicates Z: 6 6.094 1.812 0.558 0.841 0.800 0.800 CA 0.899 Z: 93 49.428 2.189 0.758 0.446 0.880 0.554 CB 1.608 93 residues pruned to eliminate duplicates Z: 67 41.052 2.291 0.668 0.397 0.894 0.561 CA 1.649 67 residues pruned to eliminate duplicates Z: 82 45.599 2.116 0.812 0.446 0.926 0.568 CB 1.508 82 residues pruned to eliminate duplicates Z: 8 14.871 2.117 0.452 0.840 0.857 0.571 CA 1.592 8 residues pruned to eliminate duplicates Z: 36 35.797 2.058 0.881 0.533 0.971 0.629 CA 1.558 36 residues pruned to eliminate duplicates Z: 62 45.925 2.285 0.817 0.414 0.967 0.541 CB 1.602 62 residues pruned to eliminate duplicates Z: 19 26.003 2.165 1.107 0.480 0.889 0.611 CB 1.543 19 residues pruned to eliminate duplicates Z: 103 54.183 2.221 0.796 0.427 0.882 0.608 CB 1.645 103 residues pruned to eliminate duplicates Z: 8 5.481 1.937 0.567 0.227 0.714 0.429 CB 1.314 8 residues pruned to eliminate duplicates Z: 27 13.032 1.976 0.770 0.236 0.731 0.500 CA 1.360 27 residues pruned to eliminate duplicates Z: 9 14.979 2.096 0.924 0.579 0.750 0.750 N 1.622 Z: 11 25.367 2.172 1.229 0.662 0.900 0.700 CB 1.584 11 residues pruned to eliminate duplicates Z: 68 41.701 2.234 0.839 0.370 0.896 0.537 CB 1.592 68 residues pruned to eliminate duplicates Z: 43 26.570 2.107 0.768 0.407 0.810 0.548 CA 1.500 45 residues pruned to eliminate duplicates Z: 20 18.259 2.003 0.863 0.362 0.895 0.316 CA 1.456 20 residues pruned to eliminate duplicates Z: 44 32.102 2.147 0.818 0.391 0.884 0.581 CA 1.593 44 residues pruned to eliminate duplicates Z: 47 31.253 2.105 0.690 0.383 0.935 0.587 CB 1.568 47 residues pruned to eliminate duplicates Z: 9 5.996 1.443 0.396 0.645 1.000 0.875 CB 0.919 9 residues pruned to eliminate duplicates Z: 56 34.015 2.208 0.690 0.397 0.891 0.473 CA 1.538 56 residues pruned to eliminate duplicates Z: 101 48.416 2.180 0.774 0.422 0.870 0.510 CA 1.561 101 residues pruned to eliminate duplicates Z: 9 5.812 1.573 0.575 0.495 0.875 0.750 CA 0.953 Z: 8 12.871 2.001 0.938 0.543 0.857 0.429 CB 1.403 7 residues pruned to eliminate duplicates Z: 68 43.747 2.272 0.693 0.407 0.925 0.627 CB 1.655 68 residues pruned to eliminate duplicates Z: 6 9.847 1.735 0.925 0.647 0.800 0.600 N 1.436 Z: 19 20.918 2.046 0.842 0.483 0.889 0.611 CA 1.497 19 residues pruned to eliminate duplicates Z: 10 8.119 1.883 0.392 0.464 0.778 0.444 CB 1.377 Z: 147 61.304 2.195 0.738 0.402 0.911 0.555 CB 1.620 147 residues pruned to eliminate duplicates Z: 86 49.058 2.194 0.878 0.413 0.882 0.553 CB 1.603 86 residues pruned to eliminate duplicates Z: 17 13.104 1.930 0.560 0.456 0.750 0.562 CA 1.518 17 residues pruned to eliminate duplicates Z: 11 9.048 1.783 0.521 0.613 0.800 0.700 CA 1.185 11 residues pruned to eliminate duplicates Z: 6 6.277 1.612 0.703 0.682 1.000 0.400 CA 0.865 6 residues pruned to eliminate duplicates Z: 59 42.732 2.226 0.758 0.418 0.983 0.603 CA 1.589 59 residues pruned to eliminate duplicates Z: 85 45.753 2.211 0.743 0.389 0.929 0.571 CB 1.570 85 residues pruned to eliminate duplicates Z: 11 5.768 1.789 0.266 0.521 0.800 0.500 CB 0.986 Z: 56 29.895 2.167 0.782 0.341 0.818 0.527 CA 1.517 56 residues pruned to eliminate duplicates Z: 14 18.708 2.070 0.942 0.546 0.769 0.615 CA 1.604 14 residues pruned to eliminate duplicates Z: 9 16.330 1.955 0.677 0.858 0.875 0.750 CA 1.482 9 residues pruned to eliminate duplicates Z: 7 5.115 1.928 0.184 0.370 0.833 0.500 CB 1.263 7 residues pruned to eliminate duplicates Z: 9 10.053 1.892 0.580 0.349 1.000 0.375 CA 1.400 Z: 45 28.516 2.184 0.541 0.366 0.864 0.523 CA 1.708 45 residues pruned to eliminate duplicates Z: 9 7.722 1.820 0.432 0.488 0.875 0.750 CB 1.212 Z: 10 6.543 1.713 0.821 0.230 0.778 0.444 N 1.231 7 residues pruned to eliminate duplicates Z: 9 15.991 1.956 0.525 0.896 1.000 1.000 CA 1.357 9 residues pruned to eliminate duplicates Z: 14 8.316 1.729 0.717 0.313 0.769 0.385 CA 1.242 14 residues pruned to eliminate duplicates Z: 85 53.284 2.224 0.902 0.443 0.905 0.560 CB 1.611 85 residues pruned to eliminate duplicates Z: 7 6.246 1.855 1.537 0.352 0.833 0.333 CB 0.763 Z: 57 38.541 2.195 0.726 0.386 0.929 0.536 CA 1.653 57 residues pruned to eliminate duplicates Z: 38 29.777 2.248 0.655 0.384 0.892 0.459 CA 1.668 38 residues pruned to eliminate duplicates Z: 9 9.382 1.877 0.591 0.468 0.750 0.250 N 1.530 6 residues pruned to eliminate duplicates Z: 6 10.400 1.798 1.012 0.731 1.000 0.400 CA 1.044 6 residues pruned to eliminate duplicates Z: 11 6.892 1.812 0.683 0.364 0.800 0.500 CB 1.033 11 residues pruned to eliminate duplicates Z: 10 10.518 1.851 0.124 0.860 1.000 1.000 CA 1.239 10 residues pruned to eliminate duplicates Z: 11 7.896 1.655 0.198 0.772 0.900 0.800 CB 1.100 11 residues pruned to eliminate duplicates Z: 12 11.159 1.948 0.649 0.451 0.818 0.727 CB 1.347 12 residues pruned to eliminate duplicates Z: 70 50.353 2.238 0.909 0.456 0.928 0.667 CB 1.599 70 residues pruned to eliminate duplicates Z: 13 10.837 1.880 0.483 0.486 0.750 0.667 CB 1.518 13 residues pruned to eliminate duplicates Z: 6 3.010 1.568 1.127 0.450 0.600 0.600 N 0.708 Z: 13 16.936 1.989 0.592 0.595 1.000 0.583 CA 1.410 12 residues pruned to eliminate duplicates Z: 9 4.433 1.798 -0.002 0.527 0.875 0.625 CB 0.972 Z: 58 32.746 2.239 0.639 0.381 0.842 0.579 CB 1.594 58 residues pruned to eliminate duplicates Z: 18 15.064 2.004 0.651 0.485 0.824 0.647 CB 1.360 18 residues pruned to eliminate duplicates Z: 6 5.940 1.743 0.160 0.591 0.800 0.400 C 1.506 6 residues pruned to eliminate duplicates Z: 61 46.170 2.297 0.853 0.427 0.933 0.617 CB 1.619 61 residues pruned to eliminate duplicates Z: 53 29.071 2.071 0.669 0.370 0.904 0.558 CB 1.483 53 residues pruned to eliminate duplicates Z: 29 15.583 2.044 0.913 0.219 0.750 0.357 CB 1.397 29 residues pruned to eliminate duplicates 6 1.257 1.712 0.053 0.496 0.800 0.600 CB 0.391 ? Z: 26 23.882 2.113 0.552 0.500 0.920 0.640 CA 1.583 26 residues pruned to eliminate duplicates Z: 25 24.823 2.104 0.607 0.534 0.917 0.667 CA 1.582 25 residues pruned to eliminate duplicates Z: 23 23.635 2.296 0.378 0.419 0.955 0.545 CA 1.816 23 residues pruned to eliminate duplicates Z: 10 2.573 1.629 0.557 0.164 0.778 0.444 CB 0.655 Z: 28 21.746 2.083 0.722 0.474 0.926 0.556 CB 1.294 28 residues pruned to eliminate duplicates Z: 44 33.280 2.198 0.718 0.382 0.953 0.488 CB 1.597 45 residues pruned to eliminate duplicates Z: 19 15.704 2.035 0.746 0.467 0.889 0.667 CA 1.212 19 residues pruned to eliminate duplicates Z: 7 11.012 1.721 0.564 0.893 1.000 1.000 CA 1.199 7 residues pruned to eliminate duplicates Z: 30 24.518 2.101 0.646 0.454 0.897 0.724 CA 1.540 30 residues pruned to eliminate duplicates Z: 13 27.625 1.994 0.822 0.844 1.000 0.750 CB 1.634 9 residues pruned to eliminate duplicates Z: 10 9.147 1.737 0.534 0.800 1.000 0.556 CB 0.881 10 residues pruned to eliminate duplicates Z: 11 13.309 1.703 0.730 0.848 1.000 0.900 CA 1.060 11 residues pruned to eliminate duplicates 6 1.759 1.625 0.018 0.485 0.600 0.600 CB 0.805 ? Z: 11 12.116 1.707 0.510 0.754 0.900 0.700 CA 1.317 11 residues pruned to eliminate duplicates Z: 8 9.456 1.619 0.890 0.693 0.857 0.571 C 1.142 8 residues pruned to eliminate duplicates Z: 42 36.961 2.164 0.844 0.437 0.951 0.659 CB 1.623 42 residues pruned to eliminate duplicates Z: 7 2.935 1.705 0.315 0.258 0.500 0.167 CB 1.410 7 residues pruned to eliminate duplicates Z: 9 5.014 1.450 0.249 0.266 1.000 0.500 O 1.277 9 residues pruned to eliminate duplicates Z: 46 33.227 2.124 0.838 0.391 0.978 0.511 CB 1.457 46 residues pruned to eliminate duplicates Z: 60 41.081 2.186 0.832 0.412 0.932 0.525 CB 1.571 60 residues pruned to eliminate duplicates Z: 17 15.833 1.807 0.799 0.513 0.812 0.688 O 1.480 17 residues pruned to eliminate duplicates Z: 11 8.801 1.833 0.500 0.409 0.900 0.500 CB 1.236 11 residues pruned to eliminate duplicates Z: 6 3.000 1.577 0.058 0.353 1.000 0.400 CB 0.943 Z: 14 9.268 1.703 0.398 0.487 0.923 0.615 CB 1.185 14 residues pruned to eliminate duplicates Z: 7 3.200 1.849 0.195 0.506 0.667 0.500 CB 0.881 7 residues pruned to eliminate duplicates Z: 15 6.746 1.655 0.390 0.226 0.786 0.286 N 1.375 Z: 19 14.156 2.121 0.585 0.361 0.778 0.389 CB 1.483 19 residues pruned to eliminate duplicates Z: 10 5.880 1.859 0.237 0.249 0.778 0.333 CB 1.463 Z: 10 6.898 1.928 0.378 0.496 0.778 0.556 CB 1.117 10 residues pruned to eliminate duplicates Z: 95 51.610 2.121 0.839 0.422 0.926 0.500 CB 1.598 95 residues pruned to eliminate duplicates Z: 16 14.400 2.009 0.519 0.401 0.933 0.667 CB 1.449 16 residues pruned to eliminate duplicates Z: 21 17.636 2.088 0.778 0.405 0.800 0.500 CA 1.467 21 residues pruned to eliminate duplicates Z: 45 29.133 2.131 0.651 0.392 0.886 0.523 CA 1.579 45 residues pruned to eliminate duplicates Z: 45 33.942 2.170 0.835 0.402 0.909 0.636 CB 1.567 51 residues pruned to eliminate duplicates Z: 25 19.651 2.005 0.575 0.508 0.917 0.458 CB 1.374 25 residues pruned to eliminate duplicates Z: 9 3.599 1.879 0.543 0.192 0.500 0.250 CB 1.268 Z: 11 2.075 1.624 0.589 0.412 0.800 0.500 CB 0.348 Z: 85 48.982 2.201 0.769 0.425 0.917 0.512 CA 1.619 85 residues pruned to eliminate duplicates Z: 55 36.425 2.170 0.810 0.441 0.889 0.370 CA 1.509 55 residues pruned to eliminate duplicates Z: 12 13.587 1.853 1.088 0.581 0.727 0.636 CB 1.347 Z: 104 55.460 2.220 0.753 0.441 0.922 0.602 CB 1.617 104 residues pruned to eliminate duplicates Z: 37 36.481 2.225 0.843 0.477 0.944 0.667 CA 1.607 37 residues pruned to eliminate duplicates Z: 11 12.720 1.768 0.802 0.744 0.900 0.700 CA 1.127 11 residues pruned to eliminate duplicates Z: 24 12.098 1.802 0.541 0.381 0.783 0.565 CB 1.318 24 residues pruned to eliminate duplicates Z: 10 2.977 1.538 0.607 0.157 0.556 0.556 CB 1.101 Z: 6 5.350 1.621 0.081 0.539 1.000 0.600 CB 1.314 Z: 9 9.764 1.659 1.046 0.452 0.875 0.375 CA 1.220 Z: 108 51.108 2.153 0.756 0.443 0.879 0.607 CB 1.577 108 residues pruned to eliminate duplicates Z: 103 50.986 2.200 0.778 0.411 0.892 0.569 CB 1.588 103 residues pruned to eliminate duplicates Z: 38 24.148 2.045 0.676 0.454 0.811 0.568 CB 1.497 38 residues pruned to eliminate duplicates Z: 28 16.767 1.891 0.731 0.407 0.815 0.519 CB 1.334 28 residues pruned to eliminate duplicates Z: 63 35.976 2.135 0.680 0.407 0.903 0.613 CB 1.556 63 residues pruned to eliminate duplicates Z: 40 22.961 2.013 0.755 0.372 0.795 0.487 CB 1.501 40 residues pruned to eliminate duplicates Z: 24 16.737 2.007 0.761 0.361 0.870 0.435 CB 1.319 24 residues pruned to eliminate duplicates Z: 6 7.908 1.631 0.990 0.760 1.000 0.800 N 0.864 6 residues pruned to eliminate duplicates Z: 11 5.543 1.710 0.480 0.189 0.800 0.300 N 1.256 11 residues pruned to eliminate duplicates Z: 10 6.933 1.795 0.871 0.562 0.667 0.556 CB 0.971 10 residues pruned to eliminate duplicates Z: 16 12.387 1.849 0.800 0.482 0.733 0.667 CA 1.335 16 residues pruned to eliminate duplicates Z: 11 3.128 1.724 0.124 0.325 0.700 0.500 CB 0.883 Z: 16 17.274 1.744 0.826 0.642 0.867 0.667 CA 1.415 16 residues pruned to eliminate duplicates Z: 6 2.263 1.496 -0.077 0.300 0.800 0.400 CB 1.145 Z: 9 2.975 1.632 0.410 0.189 0.625 0.375 CB 1.061 Z: 6 3.363 1.404 0.289 0.457 1.000 0.800 CB 0.869 Z: 9 5.154 1.877 -0.111 0.505 1.000 0.375 CB 1.086 9 residues pruned to eliminate duplicates Z: 6 3.035 1.420 0.279 0.589 1.000 0.400 CA 0.687 Z: 75 39.457 2.195 0.579 0.382 0.919 0.514 CA 1.631 75 residues pruned to eliminate duplicates Z: 10 8.797 1.989 0.525 0.446 0.889 0.556 CA 1.150 10 residues pruned to eliminate duplicates Z: 7 14.738 2.051 0.902 0.840 0.833 0.833 CB 1.381 7 residues pruned to eliminate duplicates Z: 8 4.667 1.862 0.125 0.360 0.857 0.714 CB 1.142 Z: 7 7.553 1.917 0.492 0.564 0.833 0.833 CB 1.216 Z: 10 9.007 1.857 0.491 0.442 0.778 0.778 CB 1.481 10 residues pruned to eliminate duplicates Z: 6 6.490 1.823 0.822 0.813 0.800 0.600 CB 0.831 Z: 25 24.041 2.061 0.504 0.563 0.958 0.625 CA 1.554 25 residues pruned to eliminate duplicates Z: 11 8.545 1.911 0.428 0.419 0.900 0.600 CA 1.197 11 residues pruned to eliminate duplicates Z: 17 14.824 1.895 0.464 0.414 1.000 0.750 N 1.461 23 residues pruned to eliminate duplicates Z: 11 3.563 1.690 0.397 0.191 0.700 0.500 CB 0.986 Z: 57 39.195 2.161 0.728 0.478 0.929 0.589 CA 1.545 57 residues pruned to eliminate duplicates Z: 28 16.509 2.003 0.550 0.456 0.815 0.481 CB 1.314 28 residues pruned to eliminate duplicates Z: 95 49.106 2.176 0.723 0.426 0.926 0.532 CB 1.577 95 residues pruned to eliminate duplicates Z: 10 7.113 1.810 0.609 0.226 0.889 0.667 O 1.262 Z: 7 5.361 1.615 0.812 0.453 0.833 0.833 CB 0.942 Z: 6 3.695 1.741 0.395 0.358 0.600 0.400 CB 1.323 6 residues pruned to eliminate duplicates Z: 16 11.208 1.924 0.575 0.461 0.800 0.667 CB 1.242 16 residues pruned to eliminate duplicates Z: 20 11.298 1.796 0.635 0.385 0.789 0.368 CB 1.263 20 residues pruned to eliminate duplicates Z: 10 26.374 2.016 1.077 0.774 1.000 0.889 CB 1.649 Z: 7 2.547 1.663 0.911 0.352 0.500 0.333 CB 0.768 Z: 6 4.825 1.391 0.587 0.722 1.000 0.600 CA 0.800 6 residues pruned to eliminate duplicates Z: 9 11.651 1.863 0.449 0.826 1.000 1.000 CA 1.151 9 residues pruned to eliminate duplicates Z: 66 38.176 2.178 0.744 0.371 0.892 0.538 CA 1.603 66 residues pruned to eliminate duplicates Z: 84 47.334 2.181 0.906 0.428 0.880 0.639 CB 1.532 84 residues pruned to eliminate duplicates Z: 6 5.681 2.067 -0.100 0.610 1.000 0.800 CB 1.231 Z: 11 9.064 1.890 0.496 0.395 0.900 0.800 CB 1.258 11 residues pruned to eliminate duplicates Z: 7 3.733 1.677 0.123 0.559 0.833 0.667 CB 0.917 Z: 25 15.676 1.891 0.511 0.386 0.792 0.542 CA 1.597 25 residues pruned to eliminate duplicates Z: 39 36.920 2.080 0.892 0.544 0.947 0.605 CA 1.538 39 residues pruned to eliminate duplicates Z: 59 38.139 2.191 0.822 0.449 0.879 0.603 CA 1.503 59 residues pruned to eliminate duplicates Z: 9 5.712 1.911 0.175 0.549 0.875 0.875 CB 0.980 9 residues pruned to eliminate duplicates Z: 7 4.973 1.565 0.247 0.556 0.833 0.833 CA 1.183 Z: 47 21.578 2.024 0.562 0.301 0.826 0.457 CA 1.521 47 residues pruned to eliminate duplicates Z: 24 16.339 2.072 0.783 0.356 0.783 0.435 CB 1.376 24 residues pruned to eliminate duplicates Z: 6 3.422 1.727 0.275 0.300 0.800 0.400 CB 1.086 Z: 13 16.709 1.825 1.010 0.588 0.917 0.583 CB 1.319 13 residues pruned to eliminate duplicates Z: 14 17.163 2.037 0.569 0.419 1.000 0.769 CA 1.620 14 residues pruned to eliminate duplicates Z: 8 5.959 1.369 0.258 0.809 1.000 0.571 CB 0.999 8 residues pruned to eliminate duplicates Z: 10 13.182 1.977 0.399 0.504 1.000 0.444 CA 1.583 10 residues pruned to eliminate duplicates Z: 21 14.430 1.890 0.561 0.350 0.850 0.400 CB 1.513 21 residues pruned to eliminate duplicates Z: 6 2.262 1.548 0.458 0.279 0.600 0.400 N 0.959 Z: 13 6.575 1.544 0.662 0.330 0.833 0.583 CB 1.070 13 residues pruned to eliminate duplicates Z: 8 10.728 1.950 0.781 0.651 0.857 0.857 CB 1.183 8 residues pruned to eliminate duplicates Z: 79 39.998 2.171 0.667 0.378 0.897 0.551 CA 1.589 79 residues pruned to eliminate duplicates Z: 52 32.602 2.054 0.679 0.465 0.902 0.529 CA 1.520 52 residues pruned to eliminate duplicates Z: 11 2.064 1.592 0.458 0.239 0.500 0.200 CB 0.761 11 residues pruned to eliminate duplicates Z: 9 5.372 1.366 1.349 0.618 0.750 0.375 N 0.706 Z: 6 10.598 1.971 0.680 0.647 1.000 0.600 CA 1.248 6 residues pruned to eliminate duplicates Z: 15 12.863 1.663 0.716 0.483 0.857 0.500 O 1.429 15 residues pruned to eliminate duplicates Z: 104 51.308 2.216 0.731 0.421 0.903 0.524 CA 1.584 104 residues pruned to eliminate duplicates Z: 10 6.370 1.817 0.652 0.327 0.667 0.333 CB 1.283 Z: 6 4.219 1.759 0.403 0.292 0.800 0.600 CB 1.208 Using tripeptides from previous cycle as seeds Z: 6 3.200 1.451 0.573 0.375 0.800 0.400 CA 0.896 6 residues pruned to eliminate duplicates Z: 68 40.073 2.280 0.667 0.387 0.866 0.582 CA 1.677 68 residues pruned to eliminate duplicates Z: 40 27.430 2.202 0.770 0.395 0.795 0.538 CB 1.585 40 residues pruned to eliminate duplicates Z: 12 19.788 2.168 0.782 0.586 0.909 0.727 CB 1.565 12 residues pruned to eliminate duplicates Z: 70 40.591 2.264 0.600 0.387 0.899 0.493 CA 1.693 70 residues pruned to eliminate duplicates Z: 68 41.511 2.305 0.616 0.384 0.910 0.612 CB 1.691 68 residues pruned to eliminate duplicates Z: 72 39.750 2.238 0.666 0.386 0.887 0.549 CB 1.608 72 residues pruned to eliminate duplicates Z: 6 6.250 2.015 0.856 0.340 0.600 0.200 O 1.484 6 residues pruned to eliminate duplicates Z: 11 22.409 2.211 0.749 0.569 1.000 0.700 CB 1.714 12 residues pruned to eliminate duplicates Z: 8 16.222 2.005 0.784 0.537 1.000 0.857 CA 1.653 8 residues pruned to eliminate duplicates Z: 35 23.503 2.163 0.638 0.376 0.853 0.559 CB 1.522 35 residues pruned to eliminate duplicates Z: 37 27.824 2.243 0.747 0.377 0.833 0.611 CB 1.619 36 residues pruned to eliminate duplicates Z: 6 7.884 2.011 1.083 0.559 0.800 0.400 CA 0.993 6 residues pruned to eliminate duplicates Z: 38 28.881 2.224 0.780 0.387 0.838 0.595 CA 1.614 38 residues pruned to eliminate duplicates Z: 95 48.320 2.192 0.752 0.388 0.894 0.543 CA 1.635 95 residues pruned to eliminate duplicates Z: 38 27.881 2.220 0.690 0.419 0.838 0.541 CB 1.586 38 residues pruned to eliminate duplicates Z: 67 48.437 2.314 0.793 0.408 0.924 0.606 CB 1.712 67 residues pruned to eliminate duplicates Z: 31 27.758 2.189 0.961 0.433 0.867 0.633 CB 1.460 31 residues pruned to eliminate duplicates Z: 38 29.439 2.188 0.822 0.379 0.865 0.541 CA 1.598 38 residues pruned to eliminate duplicates Z: 58 34.897 2.216 0.744 0.357 0.877 0.614 CA 1.591 58 residues pruned to eliminate duplicates Z: 30 30.073 2.234 0.801 0.472 0.897 0.655 CB 1.594 30 residues pruned to eliminate duplicates Z: 90 53.180 2.252 0.808 0.423 0.921 0.640 CB 1.629 90 residues pruned to eliminate duplicates Z: 44 32.670 2.177 0.711 0.364 0.930 0.581 CA 1.664 44 residues pruned to eliminate duplicates Z: 45 28.258 2.174 0.838 0.370 0.841 0.545 CB 1.457 45 residues pruned to eliminate duplicates Z: 104 51.649 2.195 0.764 0.419 0.893 0.534 CA 1.602 104 residues pruned to eliminate duplicates Z: 70 38.844 2.225 0.825 0.345 0.884 0.623 CB 1.542 70 residues pruned to eliminate duplicates Z: 67 43.986 2.296 0.737 0.414 0.909 0.621 CA 1.634 68 residues pruned to eliminate duplicates Z: 7 6.465 1.792 0.611 0.331 0.833 0.333 CA 1.321 7 residues pruned to eliminate duplicates Z: 132 56.434 2.184 0.726 0.425 0.901 0.618 CB 1.571 132 residues pruned to eliminate duplicates Z: 67 39.248 2.261 0.644 0.407 0.864 0.591 CA 1.659 67 residues pruned to eliminate duplicates Z: 71 45.063 2.257 0.756 0.407 0.900 0.557 CB 1.666 71 residues pruned to eliminate duplicates Z: 44 34.546 2.229 0.961 0.404 0.860 0.605 CB 1.550 44 residues pruned to eliminate duplicates Z: 117 58.393 2.237 0.749 0.440 0.888 0.586 CA 1.661 117 residues pruned to eliminate duplicates Z: 91 48.584 2.235 0.716 0.406 0.900 0.567 CA 1.637 91 residues pruned to eliminate duplicates Z: 37 25.718 2.274 0.557 0.346 0.889 0.583 CA 1.611 37 residues pruned to eliminate duplicates Z: 62 34.777 2.179 0.597 0.403 0.918 0.590 CA 1.544 62 residues pruned to eliminate duplicates Z: 117 55.455 2.183 0.680 0.416 0.948 0.603 CB 1.616 117 residues pruned to eliminate duplicates Z: 91 52.705 2.249 0.751 0.426 0.922 0.544 CA 1.653 91 residues pruned to eliminate duplicates Z: 66 45.016 2.307 0.733 0.399 0.923 0.600 CA 1.683 66 residues pruned to eliminate duplicates Z: 56 42.022 2.222 0.717 0.451 0.964 0.545 CA 1.622 56 residues pruned to eliminate duplicates Z: 24 22.472 2.326 0.471 0.353 0.957 0.435 CA 1.677 24 residues pruned to eliminate duplicates Z: 73 36.136 2.178 0.639 0.393 0.875 0.569 CA 1.528 73 residues pruned to eliminate duplicates Z: 35 26.251 2.252 0.713 0.369 0.912 0.529 CA 1.472 35 residues pruned to eliminate duplicates Z: 103 55.115 2.212 0.789 0.426 0.912 0.529 CA 1.633 103 residues pruned to eliminate duplicates Z: 38 31.704 2.309 0.755 0.336 0.946 0.486 CB 1.627 38 residues pruned to eliminate duplicates Z: 105 56.414 2.227 0.780 0.435 0.923 0.529 CA 1.616 105 residues pruned to eliminate duplicates Z: 45 26.175 2.164 0.641 0.314 0.841 0.455 CB 1.623 45 residues pruned to eliminate duplicates Z: 24 22.160 2.322 0.656 0.331 0.957 0.391 CA 1.513 24 residues pruned to eliminate duplicates Z: 91 49.499 2.239 0.661 0.424 0.922 0.533 CB 1.646 91 residues pruned to eliminate duplicates Z: 60 39.960 2.182 0.669 0.441 0.915 0.576 CA 1.658 60 residues pruned to eliminate duplicates Z: 102 55.983 2.239 0.726 0.452 0.931 0.584 CA 1.628 102 residues pruned to eliminate duplicates Z: 37 26.584 2.255 0.617 0.374 0.861 0.583 CA 1.614 37 residues pruned to eliminate duplicates Z: 68 45.775 2.280 0.744 0.411 0.940 0.552 CA 1.641 68 residues pruned to eliminate duplicates Z: 131 61.540 2.218 0.812 0.425 0.900 0.592 CB 1.614 131 residues pruned to eliminate duplicates Z: 104 52.501 2.224 0.672 0.429 0.903 0.534 CB 1.659 104 residues pruned to eliminate duplicates Z: 103 49.201 2.215 0.662 0.420 0.912 0.529 CA 1.578 103 residues pruned to eliminate duplicates Z: 56 34.712 2.205 0.529 0.472 0.909 0.618 CA 1.572 56 residues pruned to eliminate duplicates Z: 68 43.356 2.263 0.760 0.394 0.925 0.552 CA 1.608 68 residues pruned to eliminate duplicates Z: 36 31.002 2.266 0.657 0.415 0.943 0.543 CA 1.618 36 residues pruned to eliminate duplicates Z: 68 43.017 2.270 0.784 0.403 0.881 0.537 CA 1.632 68 residues pruned to eliminate duplicates Z: 117 59.101 2.250 0.724 0.444 0.888 0.586 CA 1.688 117 residues pruned to eliminate duplicates Z: 21 27.718 2.137 0.811 0.565 0.950 0.800 CB 1.582 21 residues pruned to eliminate duplicates Z: 24 25.613 2.088 0.778 0.546 0.957 0.652 CA 1.437 24 residues pruned to eliminate duplicates Z: 39 38.503 2.127 0.790 0.546 0.974 0.605 CA 1.611 39 residues pruned to eliminate duplicates Z: 40 36.775 2.118 0.868 0.533 0.923 0.538 CA 1.560 40 residues pruned to eliminate duplicates Z: 81 47.301 2.149 0.810 0.467 0.913 0.613 CB 1.541 81 residues pruned to eliminate duplicates Z: 63 41.960 2.188 0.761 0.448 0.952 0.597 CA 1.533 63 residues pruned to eliminate duplicates Z: 27 26.921 2.046 0.915 0.523 0.923 0.615 CA 1.427 27 residues pruned to eliminate duplicates Z: 42 32.310 2.029 0.812 0.475 0.927 0.610 CA 1.519 42 residues pruned to eliminate duplicates Z: 35 33.796 2.149 0.709 0.559 0.941 0.676 CA 1.583 35 residues pruned to eliminate duplicates Z: 62 38.227 2.168 0.711 0.447 0.885 0.475 CA 1.573 62 residues pruned to eliminate duplicates Z: 123 56.842 2.217 0.733 0.435 0.893 0.525 CA 1.603 123 residues pruned to eliminate duplicates Z: 30 24.813 1.988 0.779 0.508 0.897 0.552 CB 1.441 30 residues pruned to eliminate duplicates Z: 91 50.982 2.233 0.716 0.456 0.922 0.556 CA 1.591 91 residues pruned to eliminate duplicates Z: 38 32.838 2.104 0.836 0.513 0.892 0.568 CB 1.547 38 residues pruned to eliminate duplicates Z: 25 30.401 2.126 0.866 0.568 0.958 0.583 CA 1.528 25 residues pruned to eliminate duplicates Z: 39 38.248 2.120 0.883 0.554 0.921 0.526 CB 1.601 39 residues pruned to eliminate duplicates Z: 88 50.493 2.126 0.806 0.469 0.920 0.563 CB 1.583 89 residues pruned to eliminate duplicates Z: 14 16.080 1.929 1.043 0.533 0.923 0.385 CA 1.187 14 residues pruned to eliminate duplicates Z: 23 25.090 2.095 0.827 0.517 0.909 0.545 CB 1.513 23 residues pruned to eliminate duplicates Z: 40 38.474 2.115 0.836 0.535 0.974 0.615 CA 1.574 40 residues pruned to eliminate duplicates Z: 146 67.696 2.201 0.856 0.441 0.931 0.538 CB 1.572 146 residues pruned to eliminate duplicates Z: 40 32.720 2.095 0.837 0.504 0.872 0.513 CB 1.556 40 residues pruned to eliminate duplicates Z: 146 65.410 2.210 0.805 0.431 0.903 0.586 CB 1.619 146 residues pruned to eliminate duplicates Z: 70 43.427 2.209 0.757 0.465 0.884 0.565 CA 1.580 70 residues pruned to eliminate duplicates Z: 101 54.994 2.189 0.770 0.462 0.890 0.560 CB 1.657 101 residues pruned to eliminate duplicates Z: 7 6.175 1.696 0.926 0.217 0.833 0.333 CB 1.293 7 residues pruned to eliminate duplicates Z: 81 46.457 2.137 0.794 0.480 0.913 0.600 CB 1.514 79 residues pruned to eliminate duplicates Z: 7 4.545 1.673 0.625 0.436 0.833 0.667 CA 0.875 7 residues pruned to eliminate duplicates Z: 41 31.863 2.024 0.857 0.518 0.875 0.625 CB 1.505 41 residues pruned to eliminate duplicates Z: 57 40.859 2.168 0.781 0.445 0.946 0.571 CB 1.581 57 residues pruned to eliminate duplicates Z: 35 30.399 2.086 0.801 0.496 0.882 0.647 CA 1.579 35 residues pruned to eliminate duplicates Z: 40 36.694 2.061 0.918 0.542 0.949 0.667 CA 1.504 40 residues pruned to eliminate duplicates Z: 40 39.243 2.124 0.907 0.565 0.923 0.590 CA 1.578 40 residues pruned to eliminate duplicates Z: 29 38.789 2.227 0.985 0.521 0.929 0.607 CB 1.749 29 residues pruned to eliminate duplicates Z: 82 50.053 2.145 0.855 0.444 0.914 0.617 CB 1.620 84 residues pruned to eliminate duplicates Z: 6 3.282 1.596 0.636 0.205 0.600 0.600 CB 1.330 6 residues pruned to eliminate duplicates Z: 43 36.875 2.198 0.889 0.450 0.952 0.595 CB 1.515 43 residues pruned to eliminate duplicates Z: 18 25.539 2.202 1.031 0.552 0.882 0.706 CB 1.492 18 residues pruned to eliminate duplicates Z: 31 33.567 2.114 0.941 0.508 0.933 0.600 CB 1.588 31 residues pruned to eliminate duplicates Z: 45 35.302 2.191 0.815 0.409 0.955 0.568 CB 1.543 45 residues pruned to eliminate duplicates Z: 30 31.441 2.191 0.946 0.505 0.931 0.517 CB 1.464 30 residues pruned to eliminate duplicates Z: 45 36.850 2.183 0.874 0.422 0.955 0.545 CB 1.543 44 residues pruned to eliminate duplicates Z: 8 10.890 1.992 0.835 0.461 0.857 0.857 CA 1.367 8 residues pruned to eliminate duplicates Z: 45 33.019 2.150 0.841 0.385 0.955 0.636 CB 1.488 45 residues pruned to eliminate duplicates Z: 49 34.637 2.093 0.890 0.450 0.833 0.604 CB 1.597 49 residues pruned to eliminate duplicates Z: 43 39.129 2.215 0.876 0.439 1.000 0.667 CB 1.547 43 residues pruned to eliminate duplicates Z: 44 32.182 2.208 0.725 0.393 0.930 0.488 CB 1.551 44 residues pruned to eliminate duplicates Z: 44 33.608 2.163 0.762 0.398 0.953 0.651 CB 1.571 44 residues pruned to eliminate duplicates Z: 45 32.380 2.147 0.817 0.380 0.955 0.614 CB 1.489 45 residues pruned to eliminate duplicates Z: 46 32.800 2.111 0.807 0.353 0.956 0.556 CB 1.573 46 residues pruned to eliminate duplicates Z: 83 50.352 2.119 0.937 0.473 0.927 0.598 CB 1.501 83 residues pruned to eliminate duplicates Z: 31 23.496 2.161 0.726 0.350 0.933 0.500 CB 1.450 31 residues pruned to eliminate duplicates Z: 84 50.049 2.141 0.851 0.453 0.916 0.566 CB 1.587 84 residues pruned to eliminate duplicates Z: 61 36.987 2.088 0.756 0.444 0.967 0.600 CB 1.428 61 residues pruned to eliminate duplicates Z: 9 8.003 1.658 0.603 0.376 0.875 0.375 CA 1.388 9 residues pruned to eliminate duplicates Z: 45 33.956 2.204 0.776 0.395 0.955 0.568 CB 1.531 45 residues pruned to eliminate duplicates Z: 46 31.706 2.178 0.648 0.401 0.956 0.511 CB 1.529 46 residues pruned to eliminate duplicates Z: 84 49.586 2.143 0.781 0.467 0.928 0.542 CB 1.589 84 residues pruned to eliminate duplicates Z: 34 26.037 2.184 0.680 0.354 0.939 0.545 CB 1.540 34 residues pruned to eliminate duplicates Z: 47 32.102 2.125 0.738 0.384 0.957 0.500 CB 1.516 47 residues pruned to eliminate duplicates Z: 13 10.130 2.075 0.482 0.271 0.917 0.667 CB 1.346 13 residues pruned to eliminate duplicates Z: 17 14.157 2.053 0.501 0.288 1.000 0.500 CB 1.457 17 residues pruned to eliminate duplicates Z: 44 29.368 2.188 0.594 0.370 0.930 0.558 CB 1.588 44 residues pruned to eliminate duplicates Z: 45 35.806 2.179 0.833 0.385 0.955 0.705 CB 1.599 45 residues pruned to eliminate duplicates Z: 15 8.434 1.929 0.752 0.310 0.714 0.643 CB 1.153 15 residues pruned to eliminate duplicates Z: 14 9.147 2.000 0.604 0.303 0.769 0.538 CB 1.281 14 residues pruned to eliminate duplicates Z: 44 37.300 2.212 0.807 0.425 0.977 0.535 CB 1.576 44 residues pruned to eliminate duplicates Z: 45 33.643 2.176 0.781 0.389 0.955 0.614 CB 1.543 45 residues pruned to eliminate duplicates Z: 15 14.519 2.164 0.610 0.301 0.929 0.643 CB 1.498 15 residues pruned to eliminate duplicates Z: 45 34.421 2.176 0.783 0.405 0.932 0.545 CB 1.586 45 residues pruned to eliminate duplicates Z: 46 35.079 2.168 0.830 0.378 0.956 0.578 CB 1.571 46 residues pruned to eliminate duplicates Z: 35 20.894 1.968 0.535 0.462 0.882 0.500 CB 1.397 35 residues pruned to eliminate duplicates Z: 33 22.878 2.082 0.609 0.423 0.844 0.562 CA 1.551 33 residues pruned to eliminate duplicates Z: 33 25.597 2.109 0.566 0.441 0.906 0.656 CA 1.607 33 residues pruned to eliminate duplicates Z: 25 22.689 2.117 0.485 0.497 0.917 0.625 CA 1.612 25 residues pruned to eliminate duplicates Z: 26 18.006 2.067 0.418 0.472 0.840 0.560 CB 1.505 26 residues pruned to eliminate duplicates Z: 25 25.296 2.107 0.597 0.533 0.917 0.625 CA 1.620 25 residues pruned to eliminate duplicates Z: 44 30.718 2.140 0.682 0.421 0.907 0.628 CA 1.559 44 residues pruned to eliminate duplicates Z: 30 22.714 2.069 0.607 0.480 0.862 0.690 CB 1.501 30 residues pruned to eliminate duplicates Z: 53 33.694 2.217 0.658 0.402 0.885 0.481 CB 1.593 53 residues pruned to eliminate duplicates Z: 30 15.652 2.011 0.405 0.424 0.828 0.586 CB 1.345 30 residues pruned to eliminate duplicates Z: 30 25.721 2.135 0.676 0.438 0.897 0.552 CA 1.587 30 residues pruned to eliminate duplicates Z: 45 28.787 2.166 0.644 0.426 0.818 0.568 CA 1.608 45 residues pruned to eliminate duplicates Z: 112 53.165 2.181 0.773 0.421 0.865 0.613 CB 1.638 112 residues pruned to eliminate duplicates Z: 27 23.278 2.096 0.477 0.518 0.923 0.577 CA 1.570 27 residues pruned to eliminate duplicates Z: 26 22.619 2.018 0.688 0.446 0.960 0.720 CA 1.461 26 residues pruned to eliminate duplicates Z: 31 21.164 2.123 0.593 0.430 0.800 0.567 CA 1.536 31 residues pruned to eliminate duplicates Z: 25 24.459 2.144 0.508 0.526 0.958 0.667 CA 1.570 25 residues pruned to eliminate duplicates Z: 30 22.842 2.130 0.586 0.411 0.897 0.586 CB 1.537 30 residues pruned to eliminate duplicates Z: 31 25.759 2.112 0.699 0.439 0.900 0.567 CA 1.551 31 residues pruned to eliminate duplicates Z: 103 56.721 2.224 0.795 0.426 0.912 0.588 CA 1.665 103 residues pruned to eliminate duplicates Z: 27 15.167 1.991 0.622 0.359 0.808 0.462 CB 1.327 27 residues pruned to eliminate duplicates Z: 17 17.095 2.109 0.697 0.425 0.875 0.625 CB 1.476 17 residues pruned to eliminate duplicates Z: 149 59.773 2.148 0.709 0.417 0.899 0.568 CB 1.625 149 residues pruned to eliminate duplicates Z: 31 18.803 2.052 0.485 0.373 0.867 0.467 CB 1.490 31 residues pruned to eliminate duplicates Z: 49 26.057 2.175 0.673 0.329 0.812 0.521 CA 1.535 49 residues pruned to eliminate duplicates Z: 102 47.778 2.188 0.707 0.403 0.891 0.594 CB 1.582 102 residues pruned to eliminate duplicates Z: 130 59.468 2.185 0.746 0.428 0.922 0.651 CB 1.603 130 residues pruned to eliminate duplicates Z: 43 26.258 2.158 0.654 0.362 0.810 0.452 CB 1.627 43 residues pruned to eliminate duplicates Z: 68 41.246 2.218 0.738 0.387 0.925 0.537 CB 1.592 68 residues pruned to eliminate duplicates Z: 25 23.342 2.248 0.843 0.330 0.833 0.417 CB 1.663 25 residues pruned to eliminate duplicates Z: 35 23.935 2.175 0.709 0.317 0.824 0.529 CB 1.642 35 residues pruned to eliminate duplicates Z: 45 29.951 2.243 0.791 0.334 0.864 0.523 CB 1.561 45 residues pruned to eliminate duplicates Z: 44 27.718 2.154 0.637 0.386 0.860 0.535 CA 1.572 44 residues pruned to eliminate duplicates Z: 121 50.920 2.173 0.789 0.377 0.850 0.550 CB 1.606 121 residues pruned to eliminate duplicates Z: 43 25.296 2.146 0.636 0.368 0.833 0.548 CB 1.537 43 residues pruned to eliminate duplicates Z: 104 48.009 2.205 0.693 0.395 0.864 0.583 CB 1.638 104 residues pruned to eliminate duplicates Z: 85 47.129 2.216 0.757 0.419 0.893 0.583 CB 1.610 85 residues pruned to eliminate duplicates Z: 80 49.144 2.206 0.802 0.403 0.924 0.582 CB 1.666 80 residues pruned to eliminate duplicates Z: 74 38.209 2.217 0.759 0.347 0.836 0.562 CA 1.619 74 residues pruned to eliminate duplicates Z: 38 28.683 2.259 0.878 0.314 0.865 0.622 CB 1.578 38 residues pruned to eliminate duplicates Z: 83 45.708 2.207 0.692 0.422 0.927 0.573 CB 1.581 83 residues pruned to eliminate duplicates Z: 25 22.794 2.230 0.937 0.334 0.875 0.458 CB 1.476 25 residues pruned to eliminate duplicates Z: 111 51.825 2.209 0.749 0.406 0.864 0.582 CB 1.634 111 residues pruned to eliminate duplicates Z: 102 50.238 2.188 0.768 0.414 0.881 0.594 CB 1.604 102 residues pruned to eliminate duplicates Z: 86 47.015 2.145 0.735 0.455 0.929 0.600 CB 1.544 86 residues pruned to eliminate duplicates Z: 106 50.665 2.181 0.702 0.419 0.886 0.571 CB 1.637 106 residues pruned to eliminate duplicates Z: 112 56.002 2.204 0.798 0.423 0.928 0.604 CB 1.567 112 residues pruned to eliminate duplicates Z: 103 51.203 2.199 0.786 0.400 0.873 0.569 CB 1.645 103 residues pruned to eliminate duplicates Z: 78 45.424 2.231 0.779 0.409 0.870 0.558 CB 1.648 78 residues pruned to eliminate duplicates Z: 74 40.217 2.187 0.728 0.393 0.877 0.603 CB 1.590 74 residues pruned to eliminate duplicates Z: 102 53.370 2.198 0.825 0.411 0.891 0.554 CB 1.631 102 residues pruned to eliminate duplicates Z: 75 51.581 2.233 0.893 0.435 0.932 0.622 CB 1.627 75 residues pruned to eliminate duplicates Z: 78 47.515 2.211 0.757 0.416 0.922 0.558 CB 1.649 78 residues pruned to eliminate duplicates Z: 102 52.974 2.176 0.777 0.433 0.911 0.584 CB 1.604 102 residues pruned to eliminate duplicates Z: 73 45.249 2.241 0.842 0.411 0.861 0.500 CB 1.647 73 residues pruned to eliminate duplicates Z: 91 53.884 2.225 0.834 0.422 0.900 0.533 CA 1.676 91 residues pruned to eliminate duplicates Z: 128 56.093 2.179 0.762 0.432 0.890 0.551 CB 1.563 128 residues pruned to eliminate duplicates Z: 66 47.495 2.282 0.819 0.435 0.908 0.585 CA 1.673 66 residues pruned to eliminate duplicates Z: 103 51.393 2.187 0.787 0.397 0.912 0.559 CB 1.591 103 residues pruned to eliminate duplicates Z: 75 47.541 2.208 0.726 0.451 0.919 0.595 CA 1.658 75 residues pruned to eliminate duplicates Z: 104 52.583 2.196 0.755 0.406 0.903 0.583 CB 1.644 104 residues pruned to eliminate duplicates Z: 111 57.348 2.202 0.860 0.411 0.909 0.527 CB 1.612 111 residues pruned to eliminate duplicates Z: 75 45.010 2.248 0.811 0.405 0.905 0.554 CA 1.569 75 residues pruned to eliminate duplicates Z: 87 45.469 2.205 0.700 0.417 0.907 0.558 CA 1.573 87 residues pruned to eliminate duplicates Z: 88 51.273 2.230 0.849 0.407 0.874 0.575 CB 1.682 88 residues pruned to eliminate duplicates Z: 85 53.861 2.240 0.891 0.458 0.881 0.667 CA 1.643 85 residues pruned to eliminate duplicates Z: 76 52.522 2.216 0.848 0.467 0.920 0.627 CB 1.665 76 residues pruned to eliminate duplicates Z: 126 58.310 2.186 0.801 0.441 0.880 0.576 CB 1.601 126 residues pruned to eliminate duplicates Z: 64 44.998 2.214 0.771 0.471 0.937 0.667 CB 1.590 64 residues pruned to eliminate duplicates Z: 80 49.776 2.208 0.815 0.424 0.924 0.532 CB 1.638 80 residues pruned to eliminate duplicates Z: 133 52.563 2.146 0.720 0.429 0.886 0.576 CB 1.505 133 residues pruned to eliminate duplicates Z: 105 47.544 2.160 0.691 0.391 0.894 0.596 CB 1.601 105 residues pruned to eliminate duplicates Z: 55 46.251 2.296 0.903 0.430 0.981 0.630 CA 1.579 55 residues pruned to eliminate duplicates Z: 101 52.859 2.192 0.776 0.401 0.930 0.630 CA 1.621 101 residues pruned to eliminate duplicates Z: 71 45.732 2.264 0.764 0.426 0.871 0.614 CA 1.695 71 residues pruned to eliminate duplicates Z: 92 49.000 2.202 0.747 0.417 0.923 0.560 CA 1.578 92 residues pruned to eliminate duplicates Z: 83 48.521 2.234 0.714 0.453 0.915 0.634 CA 1.607 83 residues pruned to eliminate duplicates Z: 103 53.807 2.212 0.755 0.426 0.902 0.598 CA 1.643 103 residues pruned to eliminate duplicates Z: 103 52.791 2.204 0.766 0.409 0.902 0.549 CB 1.637 103 residues pruned to eliminate duplicates Z: 105 49.138 2.195 0.686 0.438 0.856 0.587 CB 1.622 105 residues pruned to eliminate duplicates Z: 80 48.475 2.240 0.827 0.400 0.886 0.532 CB 1.672 80 residues pruned to eliminate duplicates Z: 103 57.607 2.224 0.804 0.439 0.912 0.578 CA 1.661 103 residues pruned to eliminate duplicates Z: 103 51.749 2.208 0.712 0.450 0.882 0.588 CB 1.617 103 residues pruned to eliminate duplicates Z: 78 53.743 2.260 0.856 0.438 0.909 0.571 CA 1.712 78 residues pruned to eliminate duplicates Z: 102 49.856 2.197 0.711 0.415 0.901 0.574 CB 1.601 102 residues pruned to eliminate duplicates Z: 76 46.883 2.169 0.766 0.456 0.893 0.560 CB 1.654 76 residues pruned to eliminate duplicates Z: 74 51.928 2.226 0.831 0.463 0.918 0.603 CA 1.687 74 residues pruned to eliminate duplicates Z: 103 54.372 2.214 0.797 0.431 0.873 0.520 CB 1.665 103 residues pruned to eliminate duplicates Z: 103 50.945 2.178 0.730 0.417 0.912 0.578 CB 1.601 103 residues pruned to eliminate duplicates Z: 104 59.232 2.226 0.825 0.440 0.922 0.631 CA 1.658 104 residues pruned to eliminate duplicates Z: 90 53.376 2.187 0.875 0.429 0.921 0.584 CA 1.612 90 residues pruned to eliminate duplicates Z: 61 44.703 2.213 0.782 0.457 0.917 0.550 CA 1.668 61 residues pruned to eliminate duplicates Z: 75 54.274 2.254 0.896 0.449 0.919 0.554 CB 1.693 75 residues pruned to eliminate duplicates Z: 104 58.762 2.212 0.826 0.444 0.942 0.573 CB 1.613 104 residues pruned to eliminate duplicates Z: 127 59.879 2.210 0.762 0.418 0.897 0.571 CB 1.663 127 residues pruned to eliminate duplicates Z: 59 48.573 2.262 0.809 0.479 0.931 0.552 CA 1.710 59 residues pruned to eliminate duplicates Z: 80 44.126 2.191 0.750 0.438 0.848 0.557 CB 1.628 80 residues pruned to eliminate duplicates Z: 77 51.826 2.228 0.815 0.473 0.908 0.632 CB 1.665 77 residues pruned to eliminate duplicates Z: 61 52.389 2.246 0.951 0.500 0.933 0.633 CB 1.654 61 residues pruned to eliminate duplicates Z: 126 57.350 2.189 0.802 0.413 0.896 0.608 CB 1.590 126 residues pruned to eliminate duplicates Z: 95 55.482 2.216 0.863 0.427 0.915 0.585 CB 1.634 95 residues pruned to eliminate duplicates Z: 118 55.639 2.198 0.774 0.408 0.906 0.479 CB 1.603 118 residues pruned to eliminate duplicates Z: 46 28.824 2.084 0.802 0.447 0.844 0.511 CB 1.432 46 residues pruned to eliminate duplicates Z: 85 55.868 2.248 0.803 0.463 0.917 0.631 CA 1.704 85 residues pruned to eliminate duplicates Z: 23 23.747 2.185 0.750 0.450 0.955 0.364 CB 1.460 23 residues pruned to eliminate duplicates Z: 28 26.142 2.147 0.684 0.468 0.963 0.481 CB 1.492 28 residues pruned to eliminate duplicates Z: 30 24.129 2.127 0.722 0.444 0.931 0.517 CB 1.392 30 residues pruned to eliminate duplicates Z: 30 23.979 2.091 0.747 0.451 0.966 0.483 CB 1.327 30 residues pruned to eliminate duplicates Z: 24 22.995 2.055 0.845 0.430 0.913 0.522 CB 1.489 24 residues pruned to eliminate duplicates Z: 18 22.025 2.164 0.911 0.446 0.941 0.412 CB 1.451 18 residues pruned to eliminate duplicates Z: 24 20.953 2.029 0.824 0.405 0.913 0.435 CB 1.428 24 residues pruned to eliminate duplicates Z: 30 21.011 2.101 0.671 0.426 0.862 0.483 CB 1.391 30 residues pruned to eliminate duplicates Z: 26 27.827 2.172 0.788 0.472 1.000 0.480 CB 1.474 26 residues pruned to eliminate duplicates Z: 18 27.478 2.195 0.998 0.521 0.941 0.588 CB 1.582 18 residues pruned to eliminate duplicates Z: 29 28.396 2.136 0.840 0.461 1.000 0.393 CB 1.422 29 residues pruned to eliminate duplicates Z: 31 26.296 2.066 0.919 0.449 0.933 0.500 CB 1.367 31 residues pruned to eliminate duplicates Z: 30 26.459 2.122 0.822 0.456 0.931 0.517 CB 1.428 30 residues pruned to eliminate duplicates Z: 30 21.238 2.104 0.668 0.437 0.897 0.483 CB 1.339 30 residues pruned to eliminate duplicates Z: 29 27.588 2.111 0.886 0.486 0.929 0.500 CB 1.430 29 residues pruned to eliminate duplicates Z: 31 24.823 2.075 0.829 0.447 0.933 0.667 CB 1.351 31 residues pruned to eliminate duplicates Z: 20 6.772 1.821 0.592 0.297 0.737 0.474 CB 0.913 20 residues pruned to eliminate duplicates Z: 29 28.379 2.145 0.930 0.496 0.929 0.643 CB 1.401 29 residues pruned to eliminate duplicates Z: 30 22.544 2.062 0.765 0.452 0.931 0.621 CB 1.297 30 residues pruned to eliminate duplicates Z: 28 25.666 2.132 0.842 0.460 0.926 0.593 CB 1.414 28 residues pruned to eliminate duplicates Z: 24 23.787 2.032 0.818 0.377 0.957 0.609 CA 1.600 24 residues pruned to eliminate duplicates Z: 51 30.996 2.046 0.740 0.379 0.940 0.600 CB 1.490 50 residues pruned to eliminate duplicates Z: 6 4.921 1.560 0.369 0.448 1.000 0.600 CB 1.087 6 residues pruned to eliminate duplicates Z: 84 38.215 2.021 0.782 0.428 0.843 0.578 CB 1.488 85 residues pruned to eliminate duplicates Z: 7 11.700 1.899 1.222 0.383 1.000 0.500 CB 1.281 7 residues pruned to eliminate duplicates Z: 48 30.242 2.078 0.697 0.384 0.894 0.574 CB 1.583 48 residues pruned to eliminate duplicates Z: 46 33.492 2.126 0.787 0.399 0.933 0.489 CB 1.567 46 residues pruned to eliminate duplicates Z: 62 37.703 2.074 0.696 0.422 0.918 0.574 CB 1.621 27 residues pruned to eliminate duplicates Z: 6 5.243 1.704 0.341 0.464 1.000 0.600 CB 1.065 6 residues pruned to eliminate duplicates Z: 24 23.152 2.051 0.734 0.359 0.957 0.565 CB 1.652 24 residues pruned to eliminate duplicates Z: 49 32.559 2.042 0.823 0.407 0.917 0.729 CB 1.519 49 residues pruned to eliminate duplicates Z: 24 20.526 2.016 0.761 0.364 0.870 0.609 CB 1.604 24 residues pruned to eliminate duplicates Z: 23 21.519 2.040 0.665 0.331 1.000 0.636 CB 1.625 23 residues pruned to eliminate duplicates Z: 28 20.671 1.995 0.618 0.357 0.926 0.593 CA 1.552 28 residues pruned to eliminate duplicates Z: 25 21.508 2.029 0.604 0.367 1.000 0.583 CB 1.557 25 residues pruned to eliminate duplicates Z: 51 30.446 2.067 0.786 0.365 0.960 0.480 CB 1.404 51 residues pruned to eliminate duplicates Z: 24 17.126 1.956 0.676 0.309 0.913 0.565 CB 1.474 24 residues pruned to eliminate duplicates Z: 47 33.504 2.085 0.776 0.420 0.957 0.652 CB 1.516 47 residues pruned to eliminate duplicates Z: 130 57.103 2.151 0.835 0.401 0.899 0.574 CA 1.573 130 residues pruned to eliminate duplicates 292 residues left after pruning, divided into chains as follows: A: 145 B: 147 CC for partial structure against native data = 42.52 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.673, Connect. = 0.774 for dens.mod. cycle 1 = 0.300, Contrast = 0.769, Connect. = 0.794 for dens.mod. cycle 2 = 0.300, Contrast = 0.933, Connect. = 0.812 for dens.mod. cycle 3 = 0.300, Contrast = 0.956, Connect. = 0.813 for dens.mod. cycle 4 = 0.300, Contrast = 0.974, Connect. = 0.813 for dens.mod. cycle 5 = 0.300, Contrast = 0.979, Connect. = 0.814 for dens.mod. cycle 6 = 0.300, Contrast = 0.984, Connect. = 0.815 for dens.mod. cycle 7 = 0.300, Contrast = 0.984, Connect. = 0.816 for dens.mod. cycle 8 = 0.300, Contrast = 0.985, Connect. = 0.816 for dens.mod. cycle 9 = 0.300, Contrast = 0.983, Connect. = 0.817 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1797 peaks > 0.5 sigma used to seed fragment search Space for about 622 unique residues taking solvent into account 415 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 103 53.423 2.174 0.758 0.440 0.902 0.500 CB 1.633 B: 8 10.711 2.008 0.164 0.773 0.857 0.571 N 1.587 8 residues pruned to eliminate duplicates C: 7 15.735 2.146 0.301 0.836 1.000 0.833 N 1.723 7 residues pruned to eliminate duplicates D: 6 9.827 1.766 0.903 0.776 0.800 0.400 N 1.281 E: 18 26.441 2.182 0.917 0.478 0.941 0.588 CA 1.665 F: 73 46.004 2.211 0.780 0.457 0.931 0.569 CA 1.547 G: 85 53.158 2.250 0.865 0.423 0.905 0.500 CB 1.654 85 residues pruned to eliminate duplicates H: 56 32.258 2.154 0.654 0.378 0.909 0.436 CB 1.529 15 residues pruned to eliminate duplicates I: 7 5.579 1.501 0.549 0.755 0.833 0.500 N 0.937 J: 18 14.248 1.992 0.386 0.386 0.824 0.471 CB 1.716 18 residues pruned to eliminate duplicates K: 6 12.653 1.958 0.806 0.767 1.000 0.600 CA 1.263 6 residues pruned to eliminate duplicates L: 39 26.394 2.000 0.764 0.425 0.868 0.579 CA 1.511 39 residues pruned to eliminate duplicates M: 93 48.948 2.210 0.790 0.411 0.891 0.543 CB 1.590 93 residues pruned to eliminate duplicates N: 92 42.902 2.180 0.672 0.414 0.857 0.484 CB 1.575 92 residues pruned to eliminate duplicates O: 57 39.286 2.276 0.710 0.402 0.929 0.661 CA 1.611 39 residues pruned to eliminate duplicates P: 45 37.189 2.174 0.946 0.403 0.955 0.500 CB 1.538 45 residues pruned to eliminate duplicates Q: 56 40.789 2.174 0.846 0.423 0.945 0.527 CB 1.569 56 residues pruned to eliminate duplicates R: 20 14.874 2.129 0.316 0.426 0.789 0.526 CA 1.665 20 residues pruned to eliminate duplicates S: 7 8.038 1.650 0.722 0.654 0.833 0.500 CA 1.202 7 residues pruned to eliminate duplicates T: 40 34.359 2.079 0.793 0.518 0.923 0.590 CB 1.570 40 residues pruned to eliminate duplicates U: 59 38.541 2.199 0.650 0.447 0.897 0.534 CA 1.642 59 residues pruned to eliminate duplicates V: 55 37.080 2.311 0.753 0.376 0.870 0.593 CA 1.634 55 residues pruned to eliminate duplicates W: 45 35.913 2.173 0.795 0.422 0.955 0.727 CB 1.577 45 residues pruned to eliminate duplicates X: 104 52.528 2.199 0.739 0.421 0.893 0.553 CB 1.647 104 residues pruned to eliminate duplicates Y: 48 36.964 2.106 0.808 0.486 0.872 0.574 CB 1.647 48 residues pruned to eliminate duplicates Z: 15 18.862 2.012 0.746 0.568 0.929 0.643 CA 1.446 15 residues pruned to eliminate duplicates Z: 55 37.517 2.223 0.722 0.444 0.907 0.667 CB 1.556 55 residues pruned to eliminate duplicates Z: 44 29.053 2.159 0.765 0.363 0.884 0.558 CB 1.524 44 residues pruned to eliminate duplicates Z: 57 38.372 2.268 0.752 0.372 0.893 0.571 CA 1.659 57 residues pruned to eliminate duplicates Z: 77 38.343 2.041 0.703 0.433 0.908 0.526 CB 1.495 77 residues pruned to eliminate duplicates Z: 83 43.350 2.197 0.747 0.390 0.902 0.573 CB 1.552 83 residues pruned to eliminate duplicates Z: 10 17.986 1.941 0.732 0.839 1.000 0.778 CA 1.332 10 residues pruned to eliminate duplicates Z: 29 22.871 2.118 0.582 0.441 0.929 0.500 CB 1.477 17 residues pruned to eliminate duplicates Z: 90 51.923 2.275 0.754 0.422 0.910 0.562 CA 1.644 90 residues pruned to eliminate duplicates Z: 6 4.142 1.537 0.094 0.732 0.800 0.800 CA 1.118 6 residues pruned to eliminate duplicates Z: 73 41.505 2.214 0.718 0.413 0.889 0.597 CA 1.586 73 residues pruned to eliminate duplicates Z: 6 5.655 1.928 0.192 0.546 0.800 0.400 CA 1.315 6 residues pruned to eliminate duplicates Z: 16 6.496 1.722 0.214 0.323 0.867 0.467 CB 1.125 16 residues pruned to eliminate duplicates Z: 111 57.243 2.203 0.827 0.427 0.918 0.491 CB 1.592 114 residues pruned to eliminate duplicates Z: 102 57.761 2.257 0.811 0.453 0.921 0.594 CA 1.603 102 residues pruned to eliminate duplicates Z: 50 33.453 2.144 0.659 0.425 0.918 0.551 CB 1.582 47 residues pruned to eliminate duplicates Z: 45 38.117 2.188 0.860 0.440 0.977 0.591 CB 1.537 45 residues pruned to eliminate duplicates Z: 93 49.323 2.216 0.771 0.406 0.902 0.587 CB 1.603 93 residues pruned to eliminate duplicates Z: 15 16.973 1.947 0.846 0.491 0.786 0.571 N 1.622 15 residues pruned to eliminate duplicates Z: 85 45.620 2.222 0.733 0.406 0.857 0.524 CA 1.664 85 residues pruned to eliminate duplicates Z: 14 14.536 2.040 0.563 0.439 0.846 0.538 CA 1.591 14 residues pruned to eliminate duplicates Z: 27 32.757 2.202 0.969 0.503 0.962 0.538 CB 1.537 27 residues pruned to eliminate duplicates Z: 12 22.630 1.977 0.751 0.727 1.000 0.909 CA 1.607 Z: 18 32.502 2.212 1.329 0.530 0.941 0.588 CB 1.578 18 residues pruned to eliminate duplicates Z: 19 18.404 2.197 0.487 0.491 0.889 0.722 CB 1.507 19 residues pruned to eliminate duplicates Z: 10 15.600 2.021 0.628 0.757 1.000 0.778 CA 1.257 10 residues pruned to eliminate duplicates Z: 91 49.977 2.261 0.741 0.412 0.889 0.622 CA 1.651 91 residues pruned to eliminate duplicates Z: 7 14.706 1.879 1.001 0.700 1.000 0.833 CA 1.330 7 residues pruned to eliminate duplicates Z: 119 55.813 2.205 0.783 0.445 0.856 0.559 CA 1.616 119 residues pruned to eliminate duplicates Z: 147 69.890 2.241 0.824 0.434 0.925 0.596 CA 1.637 145 residues pruned to eliminate duplicates Z: 82 44.076 2.250 0.697 0.379 0.889 0.531 CA 1.642 83 residues pruned to eliminate duplicates Z: 43 28.767 2.091 0.644 0.454 0.881 0.595 CB 1.536 43 residues pruned to eliminate duplicates Z: 37 32.166 2.085 0.686 0.503 0.944 0.667 CA 1.611 37 residues pruned to eliminate duplicates Z: 9 19.928 1.989 0.840 0.892 1.000 0.625 CB 1.382 9 residues pruned to eliminate duplicates Z: 10 15.385 2.011 0.547 0.777 1.000 0.778 CA 1.291 10 residues pruned to eliminate duplicates Z: 29 35.015 2.140 0.929 0.532 0.964 0.750 CB 1.612 29 residues pruned to eliminate duplicates Z: 91 50.577 2.248 0.642 0.441 0.922 0.589 CB 1.666 91 residues pruned to eliminate duplicates Z: 20 26.812 2.208 0.994 0.483 0.947 0.474 CB 1.501 20 residues pruned to eliminate duplicates Z: 106 50.826 2.179 0.756 0.430 0.867 0.552 CB 1.608 106 residues pruned to eliminate duplicates Z: 7 12.282 2.015 1.077 0.724 0.833 0.833 CB 1.174 Z: 25 19.970 1.978 0.544 0.459 0.875 0.542 CB 1.590 25 residues pruned to eliminate duplicates Z: 9 15.798 2.032 0.564 0.626 1.000 0.750 CA 1.561 9 residues pruned to eliminate duplicates Z: 6 2.574 1.718 0.077 0.329 0.800 0.600 CB 0.938 Z: 8 7.136 1.740 0.542 0.705 0.714 0.429 CA 1.168 8 residues pruned to eliminate duplicates Z: 7 5.376 1.858 0.247 0.431 0.667 0.500 CA 1.526 Z: 91 47.965 2.226 0.690 0.424 0.889 0.578 CA 1.635 91 residues pruned to eliminate duplicates Z: 85 54.628 2.230 0.865 0.443 0.929 0.571 CB 1.637 85 residues pruned to eliminate duplicates Z: 24 18.578 1.999 0.462 0.355 1.000 0.696 CB 1.550 6 residues pruned to eliminate duplicates Z: 131 51.987 2.136 0.692 0.415 0.877 0.569 CB 1.573 131 residues pruned to eliminate duplicates Z: 57 36.992 2.264 0.743 0.394 0.875 0.589 CA 1.603 58 residues pruned to eliminate duplicates Z: 145 66.127 2.224 0.765 0.417 0.917 0.583 CA 1.669 145 residues pruned to eliminate duplicates Z: 112 49.882 2.181 0.752 0.390 0.883 0.532 CB 1.578 112 residues pruned to eliminate duplicates Z: 91 44.973 2.214 0.653 0.384 0.900 0.656 CB 1.627 91 residues pruned to eliminate duplicates Z: 13 10.113 1.912 0.789 0.423 0.750 0.500 CB 1.233 Z: 44 19.315 2.062 0.365 0.375 0.791 0.419 CB 1.512 44 residues pruned to eliminate duplicates Z: 81 43.856 2.223 0.765 0.390 0.863 0.575 CB 1.627 81 residues pruned to eliminate duplicates Z: 59 31.085 2.154 0.681 0.375 0.828 0.552 CB 1.557 59 residues pruned to eliminate duplicates Z: 8 12.685 1.913 0.221 0.848 1.000 0.857 N 1.523 8 residues pruned to eliminate duplicates Z: 45 35.911 2.191 0.820 0.419 0.955 0.682 CB 1.548 45 residues pruned to eliminate duplicates Z: 10 13.555 1.857 0.382 0.804 1.000 0.778 CA 1.350 10 residues pruned to eliminate duplicates Z: 104 48.180 2.220 0.679 0.438 0.864 0.583 CA 1.571 104 residues pruned to eliminate duplicates Z: 7 5.025 1.495 0.542 0.759 0.833 0.667 CA 0.848 7 residues pruned to eliminate duplicates Z: 8 12.067 2.055 0.334 0.796 1.000 0.714 CA 1.283 8 residues pruned to eliminate duplicates Z: 9 7.380 1.870 0.652 0.265 0.750 0.250 N 1.472 9 residues pruned to eliminate duplicates Z: 28 34.050 2.203 1.049 0.490 0.963 0.519 CB 1.523 28 residues pruned to eliminate duplicates Z: 45 35.101 2.141 0.969 0.424 0.932 0.614 CB 1.458 45 residues pruned to eliminate duplicates Z: 19 27.419 2.138 1.120 0.488 0.944 0.611 CB 1.528 19 residues pruned to eliminate duplicates Z: 102 55.517 2.189 0.831 0.451 0.911 0.535 CB 1.591 102 residues pruned to eliminate duplicates Z: 7 8.834 1.448 0.940 0.788 0.833 0.500 CA 1.196 7 residues pruned to eliminate duplicates Z: 103 52.894 2.184 0.706 0.450 0.922 0.647 CB 1.606 103 residues pruned to eliminate duplicates Z: 57 32.131 2.091 0.696 0.437 0.893 0.554 CB 1.447 57 residues pruned to eliminate duplicates Z: 45 36.581 2.232 0.885 0.384 0.909 0.659 CB 1.631 45 residues pruned to eliminate duplicates Z: 67 40.041 2.164 0.760 0.420 0.864 0.500 CA 1.629 67 residues pruned to eliminate duplicates Z: 35 15.594 1.845 0.660 0.309 0.794 0.441 CB 1.359 35 residues pruned to eliminate duplicates Z: 72 35.695 2.181 0.634 0.400 0.859 0.577 CA 1.536 72 residues pruned to eliminate duplicates Z: 19 18.686 2.023 0.765 0.443 0.833 0.556 CA 1.569 19 residues pruned to eliminate duplicates Z: 95 48.251 2.175 0.789 0.409 0.872 0.532 CB 1.613 95 residues pruned to eliminate duplicates Z: 65 36.069 2.211 0.532 0.412 0.922 0.672 CB 1.584 65 residues pruned to eliminate duplicates Z: 18 23.820 2.187 0.881 0.495 0.882 0.706 CA 1.599 18 residues pruned to eliminate duplicates Z: 60 35.552 2.215 0.730 0.372 0.898 0.525 CA 1.542 60 residues pruned to eliminate duplicates Z: 47 29.584 2.121 0.624 0.433 0.848 0.543 CB 1.600 47 residues pruned to eliminate duplicates Z: 122 55.326 2.170 0.768 0.433 0.868 0.562 CB 1.619 122 residues pruned to eliminate duplicates Z: 7 7.899 1.793 0.682 0.630 0.833 0.500 CB 1.136 Z: 106 50.096 2.158 0.685 0.438 0.905 0.552 CB 1.584 106 residues pruned to eliminate duplicates Z: 91 50.704 2.245 0.765 0.444 0.889 0.556 CA 1.607 91 residues pruned to eliminate duplicates Z: 8 10.954 1.815 0.842 0.396 1.000 0.429 CB 1.382 Z: 6 3.876 1.401 0.326 0.823 0.800 0.800 CA 0.881 6 residues pruned to eliminate duplicates Z: 56 36.417 2.139 0.711 0.447 0.945 0.655 CB 1.499 56 residues pruned to eliminate duplicates Z: 105 50.871 2.165 0.699 0.437 0.913 0.654 CB 1.584 105 residues pruned to eliminate duplicates Z: 45 25.703 2.198 0.610 0.323 0.864 0.523 CA 1.541 45 residues pruned to eliminate duplicates Z: 46 27.465 2.113 0.583 0.410 0.867 0.511 CA 1.552 47 residues pruned to eliminate duplicates Z: 47 33.011 2.175 0.631 0.477 0.913 0.652 CA 1.537 47 residues pruned to eliminate duplicates 7 1.506 1.720 -0.466 0.502 0.833 0.500 CB 0.802 ? Z: 8 3.881 1.591 0.553 0.339 0.714 0.429 N 0.991 Z: 117 58.147 2.183 0.725 0.444 0.931 0.612 CA 1.632 117 residues pruned to eliminate duplicates Z: 58 33.099 2.130 0.608 0.437 0.877 0.561 CA 1.556 58 residues pruned to eliminate duplicates Z: 132 62.127 2.194 0.717 0.442 0.931 0.565 CB 1.643 132 residues pruned to eliminate duplicates Z: 29 28.801 2.135 0.834 0.466 0.964 0.464 CB 1.493 29 residues pruned to eliminate duplicates Z: 24 12.472 2.027 0.658 0.324 0.696 0.522 CB 1.350 24 residues pruned to eliminate duplicates Z: 6 5.210 1.930 0.409 0.454 0.800 0.400 CA 1.123 6 residues pruned to eliminate duplicates Z: 10 13.465 1.985 0.658 0.727 1.000 0.889 CA 1.111 10 residues pruned to eliminate duplicates Z: 23 19.704 2.171 0.634 0.376 0.909 0.500 CA 1.488 23 residues pruned to eliminate duplicates Z: 7 6.638 1.920 0.584 0.538 0.833 0.500 N 1.030 7 residues pruned to eliminate duplicates Z: 46 34.646 2.237 0.781 0.414 0.867 0.600 CB 1.636 46 residues pruned to eliminate duplicates Z: 72 35.576 2.180 0.583 0.434 0.845 0.592 CA 1.551 72 residues pruned to eliminate duplicates Z: 6 2.631 1.350 0.417 0.484 0.800 0.600 N 0.782 6 residues pruned to eliminate duplicates Z: 6 2.393 1.674 0.108 0.574 1.000 0.600 CB 0.537 Z: 23 13.704 2.000 0.798 0.256 0.773 0.500 CB 1.391 23 residues pruned to eliminate duplicates Z: 80 42.928 2.192 0.649 0.423 0.937 0.582 CB 1.546 80 residues pruned to eliminate duplicates Z: 57 35.219 2.204 0.552 0.410 0.929 0.518 CA 1.628 57 residues pruned to eliminate duplicates Z: 8 4.042 1.843 0.032 0.567 1.000 0.714 CB 0.753 Z: 105 55.974 2.179 0.819 0.439 0.904 0.529 CB 1.632 105 residues pruned to eliminate duplicates Z: 10 15.122 1.856 0.784 0.785 1.000 0.556 CB 1.185 10 residues pruned to eliminate duplicates Z: 7 7.859 1.856 0.830 0.676 0.667 0.667 CB 1.205 Z: 107 51.066 2.188 0.694 0.447 0.868 0.538 CB 1.627 107 residues pruned to eliminate duplicates Z: 12 16.341 1.898 0.670 0.528 0.909 0.727 CB 1.663 12 residues pruned to eliminate duplicates Z: 47 30.470 2.096 0.671 0.426 0.913 0.522 CB 1.517 47 residues pruned to eliminate duplicates Z: 8 15.687 1.882 0.835 0.867 0.857 0.571 CA 1.465 8 residues pruned to eliminate duplicates Z: 17 16.995 1.795 0.720 0.560 0.938 0.688 CB 1.384 16 residues pruned to eliminate duplicates Z: 40 32.152 2.120 0.720 0.520 0.923 0.615 CA 1.500 40 residues pruned to eliminate duplicates Z: 7 13.170 1.903 0.495 0.857 1.000 0.833 CA 1.393 7 residues pruned to eliminate duplicates Z: 43 26.624 2.072 0.789 0.388 0.881 0.571 CB 1.417 43 residues pruned to eliminate duplicates Z: 26 24.343 2.112 0.492 0.548 0.920 0.600 CA 1.604 27 residues pruned to eliminate duplicates Z: 7 9.099 2.002 1.053 0.402 0.833 0.500 CB 1.202 Z: 85 51.664 2.235 0.813 0.430 0.905 0.619 CB 1.653 85 residues pruned to eliminate duplicates Z: 18 21.209 2.120 0.741 0.355 1.000 0.706 CB 1.630 20 residues pruned to eliminate duplicates Z: 19 20.645 2.044 0.809 0.347 0.944 0.722 CA 1.645 19 residues pruned to eliminate duplicates Z: 107 48.830 2.151 0.667 0.433 0.887 0.528 CB 1.599 107 residues pruned to eliminate duplicates Z: 8 2.821 1.562 0.125 0.388 0.857 0.714 CB 0.797 Z: 42 31.701 2.164 0.716 0.405 0.927 0.512 CB 1.590 42 residues pruned to eliminate duplicates Z: 88 39.614 2.166 0.685 0.393 0.839 0.575 CB 1.553 88 residues pruned to eliminate duplicates Z: 11 5.668 1.316 0.762 0.737 0.900 0.700 CA 0.694 Z: 56 44.019 2.188 0.775 0.477 0.927 0.600 CB 1.687 56 residues pruned to eliminate duplicates Z: 33 20.686 2.025 0.508 0.434 0.875 0.469 CB 1.466 33 residues pruned to eliminate duplicates Z: 23 19.292 2.204 0.671 0.293 0.909 0.455 CA 1.550 23 residues pruned to eliminate duplicates Z: 11 10.042 1.899 0.508 0.497 0.900 0.700 CB 1.236 Z: 44 34.904 2.167 0.809 0.408 0.953 0.581 CB 1.569 55 residues pruned to eliminate duplicates Z: 16 9.736 1.744 0.433 0.371 0.867 0.667 CB 1.332 15 residues pruned to eliminate duplicates Z: 10 14.489 1.846 0.543 0.792 1.000 0.667 CA 1.313 10 residues pruned to eliminate duplicates Z: 59 41.905 2.223 0.668 0.465 0.914 0.552 CA 1.683 59 residues pruned to eliminate duplicates Z: 91 45.809 2.231 0.651 0.405 0.900 0.589 CA 1.610 91 residues pruned to eliminate duplicates Z: 29 23.641 2.055 0.864 0.442 0.893 0.464 CB 1.387 29 residues pruned to eliminate duplicates Z: 10 11.117 1.874 0.803 0.311 0.889 0.556 CA 1.522 Z: 6 8.515 1.770 1.051 0.522 0.800 0.800 CB 1.283 6 residues pruned to eliminate duplicates Z: 24 17.976 1.931 0.747 0.305 0.913 0.435 CB 1.513 24 residues pruned to eliminate duplicates Z: 10 10.018 1.921 0.214 0.790 0.889 0.667 CA 1.249 10 residues pruned to eliminate duplicates Z: 121 59.939 2.185 0.783 0.461 0.892 0.583 CB 1.639 121 residues pruned to eliminate duplicates Z: 9 11.208 2.030 0.671 0.490 1.000 0.500 CA 1.180 9 residues pruned to eliminate duplicates Z: 106 49.597 2.193 0.733 0.402 0.905 0.505 CA 1.561 106 residues pruned to eliminate duplicates Z: 10 3.852 1.590 0.416 0.394 0.778 0.556 CB 0.820 Z: 75 45.728 2.159 0.719 0.466 0.905 0.568 CA 1.639 75 residues pruned to eliminate duplicates Z: 50 38.731 2.192 0.756 0.444 0.980 0.714 CB 1.555 50 residues pruned to eliminate duplicates Z: 131 49.938 2.147 0.677 0.398 0.854 0.538 CB 1.588 131 residues pruned to eliminate duplicates Z: 29 26.801 2.132 0.825 0.456 0.929 0.536 CB 1.465 29 residues pruned to eliminate duplicates Z: 13 10.325 2.057 0.561 0.435 0.750 0.500 CB 1.324 23 residues pruned to eliminate duplicates Z: 14 9.749 1.853 0.824 0.345 0.769 0.538 CA 1.231 14 residues pruned to eliminate duplicates Z: 7 3.998 1.554 0.615 0.339 0.667 0.667 O 1.163 Z: 6 6.456 1.843 0.770 0.482 0.600 0.600 CB 1.502 Z: 10 13.239 2.087 0.914 0.512 0.667 0.556 CB 1.638 20 residues pruned to eliminate duplicates Z: 10 5.061 1.590 0.473 0.468 0.889 0.778 CB 0.837 Z: 92 49.862 2.238 0.692 0.431 0.890 0.582 CA 1.667 92 residues pruned to eliminate duplicates Z: 104 55.181 2.189 0.768 0.434 0.922 0.612 CA 1.630 104 residues pruned to eliminate duplicates Z: 12 9.094 1.904 0.990 0.310 0.727 0.364 CB 1.228 Z: 10 8.111 1.725 0.888 0.356 0.778 0.444 CB 1.247 Z: 7 6.028 1.688 1.102 0.338 0.667 0.500 N 1.241 7 residues pruned to eliminate duplicates Z: 33 20.303 2.041 0.517 0.463 0.812 0.562 CB 1.481 33 residues pruned to eliminate duplicates Z: 10 12.836 1.877 0.389 0.753 1.000 0.889 CA 1.310 10 residues pruned to eliminate duplicates Z: 11 6.740 1.715 0.775 0.512 0.700 0.500 CB 0.988 Z: 7 8.713 1.941 0.570 0.849 1.000 1.000 CA 0.865 7 residues pruned to eliminate duplicates Z: 11 8.539 1.671 0.502 0.439 1.000 0.500 CA 1.145 7 1.769 1.607 0.481 0.250 0.667 0.500 CB 0.607 ? Z: 26 27.198 2.132 0.889 0.539 0.840 0.640 CA 1.547 26 residues pruned to eliminate duplicates Z: 14 17.546 2.123 0.705 0.369 0.923 0.615 CB 1.676 14 residues pruned to eliminate duplicates Z: 33 30.358 2.081 0.792 0.500 0.906 0.594 CB 1.588 33 residues pruned to eliminate duplicates Z: 29 26.479 2.086 0.735 0.464 0.964 0.536 CB 1.488 29 residues pruned to eliminate duplicates Z: 107 52.357 2.175 0.777 0.420 0.896 0.538 CB 1.596 107 residues pruned to eliminate duplicates Z: 8 3.755 1.605 -0.166 0.466 1.000 0.571 CB 1.098 Z: 10 14.572 1.877 1.287 0.612 0.889 0.667 CB 1.144 Z: 75 45.331 2.124 0.801 0.472 0.905 0.595 CB 1.566 75 residues pruned to eliminate duplicates Z: 30 23.843 2.081 0.722 0.413 0.931 0.586 CB 1.453 30 residues pruned to eliminate duplicates Z: 56 42.143 2.274 0.803 0.437 0.891 0.509 CA 1.661 56 residues pruned to eliminate duplicates Z: 11 12.800 1.835 0.668 0.790 1.000 0.600 CA 1.026 11 residues pruned to eliminate duplicates Z: 59 44.057 2.230 0.674 0.513 0.914 0.638 CA 1.674 59 residues pruned to eliminate duplicates Z: 11 11.854 1.676 0.562 0.851 1.000 0.900 CA 1.060 11 residues pruned to eliminate duplicates Z: 14 16.063 2.139 0.455 0.405 1.000 0.615 CB 1.581 14 residues pruned to eliminate duplicates Z: 39 26.244 2.048 0.571 0.537 0.895 0.605 CA 1.427 39 residues pruned to eliminate duplicates Z: 48 40.965 2.154 0.822 0.538 0.915 0.660 CA 1.603 48 residues pruned to eliminate duplicates Z: 42 39.449 2.228 0.893 0.401 1.000 0.561 CB 1.623 42 residues pruned to eliminate duplicates Z: 26 21.123 2.078 0.591 0.507 0.880 0.680 CB 1.442 26 residues pruned to eliminate duplicates Z: 8 6.815 1.777 0.573 0.546 0.857 0.857 CB 1.028 8 residues pruned to eliminate duplicates Z: 9 5.141 1.845 0.112 0.422 0.625 0.625 N 1.538 Z: 7 5.055 1.629 0.675 0.431 0.833 0.500 CB 0.975 Z: 44 34.499 2.254 0.761 0.427 0.884 0.581 CB 1.618 44 residues pruned to eliminate duplicates Z: 15 7.091 1.574 0.729 0.264 0.857 0.429 CB 1.064 Z: 11 9.914 1.758 0.349 0.514 0.900 0.700 CA 1.448 Z: 8 9.970 1.711 0.461 0.791 0.857 0.714 CA 1.362 8 residues pruned to eliminate duplicates Z: 20 18.082 2.243 0.579 0.381 0.842 0.632 CA 1.579 20 residues pruned to eliminate duplicates Z: 13 15.563 1.969 0.965 0.446 0.750 0.583 CA 1.637 13 residues pruned to eliminate duplicates Z: 6 5.210 1.581 0.543 0.701 0.800 0.400 N 0.994 6 residues pruned to eliminate duplicates Z: 13 9.034 2.129 0.516 0.205 0.833 0.667 CA 1.375 13 residues pruned to eliminate duplicates Z: 21 10.148 1.873 0.567 0.278 0.700 0.450 CB 1.420 21 residues pruned to eliminate duplicates Z: 9 5.376 1.754 0.361 0.415 0.875 0.750 CB 0.994 Z: 101 55.868 2.245 0.825 0.474 0.890 0.610 CA 1.573 101 residues pruned to eliminate duplicates 6 1.461 1.523 0.159 0.279 0.600 0.400 CB 0.792 ? Z: 22 15.611 2.014 0.727 0.335 0.857 0.524 CB 1.368 22 residues pruned to eliminate duplicates Z: 24 15.846 2.012 0.453 0.364 0.957 0.435 CB 1.367 24 residues pruned to eliminate duplicates Z: 61 43.468 2.196 0.784 0.466 0.917 0.550 CB 1.616 61 residues pruned to eliminate duplicates Z: 41 29.215 2.219 0.847 0.305 0.850 0.625 CA 1.647 41 residues pruned to eliminate duplicates Z: 92 49.232 2.240 0.677 0.444 0.923 0.560 CA 1.576 92 residues pruned to eliminate duplicates Z: 6 5.352 1.812 0.318 0.559 0.800 0.800 CB 1.183 Z: 40 27.641 2.250 0.681 0.378 0.846 0.615 CA 1.575 40 residues pruned to eliminate duplicates Z: 8 12.476 1.996 0.303 0.830 1.000 0.714 CA 1.363 8 residues pruned to eliminate duplicates Z: 9 15.623 1.875 0.985 0.782 0.875 0.375 CA 1.324 9 residues pruned to eliminate duplicates Z: 6 3.638 1.435 0.281 0.394 1.000 0.800 CB 0.990 Z: 26 31.557 2.184 1.013 0.469 0.960 0.480 CB 1.544 26 residues pruned to eliminate duplicates Z: 6 6.650 1.892 0.229 0.717 0.800 0.800 CA 1.314 6 residues pruned to eliminate duplicates Z: 29 32.854 2.176 0.832 0.524 0.893 0.536 CB 1.704 29 residues pruned to eliminate duplicates Z: 10 11.947 1.680 0.550 0.830 1.000 0.667 CB 1.149 10 residues pruned to eliminate duplicates Z: 35 28.420 2.206 0.544 0.462 0.912 0.559 CA 1.632 35 residues pruned to eliminate duplicates Z: 7 2.561 1.647 0.508 0.196 0.500 0.333 CB 1.209 Z: 38 31.137 2.178 0.784 0.399 1.000 0.622 CB 1.466 38 residues pruned to eliminate duplicates Z: 9 4.212 1.739 -0.135 0.625 0.875 0.625 CB 1.005 Z: 10 7.001 1.803 -0.028 0.497 0.889 0.333 N 1.503 Z: 72 48.438 2.220 0.754 0.446 0.958 0.634 CA 1.630 72 residues pruned to eliminate duplicates Z: 9 2.982 1.680 -0.021 0.517 0.875 0.875 CB 0.721 Z: 10 11.840 1.863 0.458 0.834 1.000 0.778 CB 1.090 10 residues pruned to eliminate duplicates Z: 61 38.282 2.169 0.619 0.446 0.900 0.600 CB 1.653 61 residues pruned to eliminate duplicates Z: 23 21.747 2.006 0.590 0.489 0.955 0.636 CB 1.539 23 residues pruned to eliminate duplicates Z: 44 32.041 2.160 0.694 0.457 0.907 0.651 CB 1.538 44 residues pruned to eliminate duplicates Z: 47 26.440 2.042 0.694 0.403 0.848 0.565 CB 1.471 46 residues pruned to eliminate duplicates Z: 12 14.610 2.129 0.489 0.490 0.909 0.727 CA 1.544 12 residues pruned to eliminate duplicates Z: 9 3.697 1.733 0.639 0.554 0.750 0.375 CB 0.582 9 residues pruned to eliminate duplicates Z: 7 3.981 1.467 0.634 0.579 0.833 0.333 CB 0.754 Z: 6 7.987 1.997 0.524 0.754 0.800 0.800 CA 1.170 6 residues pruned to eliminate duplicates Z: 145 64.576 2.220 0.690 0.443 0.924 0.590 CB 1.648 145 residues pruned to eliminate duplicates Z: 44 38.042 2.210 0.756 0.474 0.953 0.605 CA 1.610 44 residues pruned to eliminate duplicates Z: 52 36.067 2.207 0.814 0.427 0.843 0.608 CB 1.614 52 residues pruned to eliminate duplicates Z: 105 50.190 2.179 0.768 0.428 0.904 0.567 CA 1.522 105 residues pruned to eliminate duplicates Z: 16 11.127 1.743 0.290 0.472 0.933 0.533 CB 1.407 15 residues pruned to eliminate duplicates Z: 7 7.120 1.820 0.241 0.622 1.000 0.833 CB 1.147 Z: 16 13.586 1.895 0.712 0.439 0.867 0.400 CA 1.329 16 residues pruned to eliminate duplicates Z: 120 56.467 2.213 0.730 0.417 0.891 0.571 CB 1.655 120 residues pruned to eliminate duplicates Z: 11 14.736 2.059 0.569 0.599 0.900 0.800 CA 1.458 11 residues pruned to eliminate duplicates Z: 43 30.015 2.141 0.872 0.396 0.881 0.548 CB 1.464 53 residues pruned to eliminate duplicates Z: 35 31.528 2.193 0.831 0.428 0.882 0.618 CB 1.644 35 residues pruned to eliminate duplicates Z: 6 3.732 1.768 0.134 0.517 0.800 0.400 O 1.024 Z: 105 48.127 2.132 0.727 0.415 0.885 0.442 CB 1.584 105 residues pruned to eliminate duplicates Z: 52 31.192 2.194 0.647 0.420 0.824 0.510 CA 1.595 52 residues pruned to eliminate duplicates Z: 32 22.876 2.075 0.700 0.422 0.839 0.613 CA 1.506 32 residues pruned to eliminate duplicates Z: 7 10.374 1.930 0.497 0.829 1.000 0.667 CA 1.103 7 residues pruned to eliminate duplicates Z: 6 4.907 1.372 0.634 0.648 1.000 0.400 CA 0.852 Z: 11 5.847 1.855 0.141 0.403 0.900 0.600 CB 1.075 11 residues pruned to eliminate duplicates Z: 35 22.311 1.965 0.612 0.482 0.824 0.500 CB 1.494 35 residues pruned to eliminate duplicates Z: 18 28.417 2.110 1.009 0.565 1.000 0.706 CA 1.526 18 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 2.831 1.350 0.575 0.252 0.667 0.500 CA 1.084 7 residues pruned to eliminate duplicates Z: 146 62.678 2.223 0.743 0.394 0.910 0.607 CB 1.651 146 residues pruned to eliminate duplicates Z: 104 50.445 2.195 0.712 0.427 0.883 0.612 CA 1.615 104 residues pruned to eliminate duplicates Z: 146 63.947 2.221 0.701 0.419 0.931 0.614 CB 1.644 146 residues pruned to eliminate duplicates Z: 108 52.296 2.204 0.693 0.421 0.907 0.505 CB 1.623 108 residues pruned to eliminate duplicates Z: 133 60.109 2.205 0.761 0.431 0.886 0.583 CB 1.633 133 residues pruned to eliminate duplicates Z: 45 36.089 2.281 0.805 0.428 0.886 0.545 CB 1.606 45 residues pruned to eliminate duplicates Z: 103 53.528 2.253 0.769 0.414 0.873 0.588 CA 1.666 103 residues pruned to eliminate duplicates Z: 145 67.296 2.239 0.783 0.417 0.938 0.625 CB 1.634 145 residues pruned to eliminate duplicates Z: 91 52.198 2.255 0.752 0.426 0.900 0.567 CA 1.670 91 residues pruned to eliminate duplicates Z: 91 50.673 2.260 0.744 0.419 0.889 0.578 CA 1.660 91 residues pruned to eliminate duplicates Z: 133 66.129 2.242 0.760 0.441 0.932 0.576 CA 1.664 133 residues pruned to eliminate duplicates Z: 118 61.476 2.233 0.741 0.437 0.940 0.590 CA 1.661 118 residues pruned to eliminate duplicates Z: 145 67.151 2.216 0.800 0.421 0.924 0.535 CB 1.648 145 residues pruned to eliminate duplicates Z: 92 47.041 2.239 0.702 0.398 0.901 0.549 CA 1.599 92 residues pruned to eliminate duplicates Z: 105 52.103 2.242 0.758 0.407 0.875 0.577 CA 1.633 105 residues pruned to eliminate duplicates Z: 92 47.780 2.228 0.713 0.404 0.879 0.538 CB 1.650 92 residues pruned to eliminate duplicates Z: 132 61.941 2.228 0.767 0.418 0.893 0.565 CB 1.677 132 residues pruned to eliminate duplicates Z: 58 33.261 2.203 0.723 0.369 0.842 0.544 CA 1.586 58 residues pruned to eliminate duplicates Z: 90 49.517 2.262 0.720 0.419 0.888 0.562 CA 1.653 90 residues pruned to eliminate duplicates Z: 37 31.485 2.242 0.730 0.440 0.917 0.583 CA 1.569 37 residues pruned to eliminate duplicates Z: 29 26.083 2.148 0.890 0.412 0.857 0.607 CB 1.553 29 residues pruned to eliminate duplicates Z: 71 40.292 2.259 0.685 0.372 0.871 0.600 CB 1.666 71 residues pruned to eliminate duplicates Z: 45 32.720 2.229 0.758 0.406 0.886 0.614 CB 1.568 45 residues pruned to eliminate duplicates Z: 91 51.668 2.238 0.769 0.416 0.911 0.578 CB 1.647 91 residues pruned to eliminate duplicates Z: 121 59.088 2.229 0.736 0.435 0.917 0.550 CB 1.626 121 residues pruned to eliminate duplicates Z: 91 48.655 2.241 0.698 0.399 0.900 0.600 CA 1.666 91 residues pruned to eliminate duplicates Z: 66 37.094 2.189 0.628 0.405 0.877 0.554 CA 1.628 66 residues pruned to eliminate duplicates Z: 104 54.329 2.247 0.736 0.432 0.903 0.583 CA 1.631 104 residues pruned to eliminate duplicates Z: 103 52.636 2.253 0.671 0.429 0.902 0.578 CA 1.651 103 residues pruned to eliminate duplicates Z: 103 54.736 2.259 0.725 0.443 0.922 0.588 CA 1.601 103 residues pruned to eliminate duplicates Z: 92 50.205 2.251 0.708 0.426 0.912 0.549 CA 1.620 92 residues pruned to eliminate duplicates Z: 100 54.644 2.222 0.834 0.426 0.889 0.576 CA 1.637 100 residues pruned to eliminate duplicates Z: 18 13.362 2.238 0.671 0.371 0.765 0.588 CA 1.301 18 residues pruned to eliminate duplicates Z: 105 48.804 2.216 0.650 0.431 0.875 0.587 CA 1.607 105 residues pruned to eliminate duplicates Z: 91 50.864 2.249 0.738 0.423 0.911 0.556 CA 1.631 91 residues pruned to eliminate duplicates Z: 105 57.115 2.261 0.776 0.426 0.904 0.577 CA 1.666 105 residues pruned to eliminate duplicates Z: 92 49.550 2.249 0.763 0.417 0.879 0.637 CA 1.626 92 residues pruned to eliminate duplicates Z: 92 51.109 2.246 0.719 0.423 0.923 0.604 CA 1.628 92 residues pruned to eliminate duplicates Z: 92 49.473 2.242 0.743 0.419 0.890 0.615 CA 1.622 92 residues pruned to eliminate duplicates Z: 58 36.624 2.247 0.661 0.413 0.912 0.561 CA 1.559 58 residues pruned to eliminate duplicates Z: 86 41.085 2.192 0.701 0.403 0.847 0.494 CA 1.563 86 residues pruned to eliminate duplicates Z: 91 49.958 2.254 0.726 0.434 0.900 0.556 CA 1.611 91 residues pruned to eliminate duplicates Z: 66 35.941 2.204 0.556 0.415 0.892 0.538 CA 1.592 66 residues pruned to eliminate duplicates Z: 102 53.533 2.253 0.732 0.433 0.921 0.564 CA 1.590 102 residues pruned to eliminate duplicates Z: 106 53.439 2.238 0.767 0.421 0.876 0.524 CA 1.634 106 residues pruned to eliminate duplicates Z: 91 49.063 2.255 0.739 0.424 0.867 0.589 CA 1.647 91 residues pruned to eliminate duplicates Z: 61 38.204 2.200 0.712 0.410 0.917 0.617 CA 1.570 61 residues pruned to eliminate duplicates Z: 103 53.646 2.252 0.723 0.440 0.902 0.569 CA 1.615 103 residues pruned to eliminate duplicates Z: 103 51.179 2.182 0.701 0.427 0.912 0.608 CA 1.615 103 residues pruned to eliminate duplicates Z: 89 45.353 2.227 0.673 0.423 0.864 0.511 CB 1.629 89 residues pruned to eliminate duplicates Z: 65 34.992 2.186 0.730 0.423 0.828 0.578 CA 1.514 65 residues pruned to eliminate duplicates Z: 105 54.220 2.228 0.711 0.421 0.942 0.567 CA 1.607 105 residues pruned to eliminate duplicates Z: 103 52.862 2.250 0.720 0.442 0.902 0.559 CA 1.591 103 residues pruned to eliminate duplicates Z: 114 55.166 2.184 0.730 0.432 0.912 0.540 CB 1.617 114 residues pruned to eliminate duplicates Z: 91 54.717 2.265 0.789 0.443 0.933 0.611 CA 1.617 91 residues pruned to eliminate duplicates Z: 115 57.197 2.201 0.754 0.424 0.939 0.640 CA 1.599 115 residues pruned to eliminate duplicates Z: 104 48.513 2.240 0.671 0.403 0.883 0.573 CA 1.600 104 residues pruned to eliminate duplicates Z: 49 34.288 2.218 0.711 0.405 0.896 0.562 CA 1.609 49 residues pruned to eliminate duplicates Z: 91 47.107 2.243 0.676 0.439 0.878 0.522 CA 1.603 91 residues pruned to eliminate duplicates Z: 146 67.168 2.238 0.763 0.443 0.924 0.552 CA 1.621 146 residues pruned to eliminate duplicates Z: 92 48.720 2.245 0.709 0.439 0.868 0.582 CA 1.634 92 residues pruned to eliminate duplicates Z: 72 41.041 2.193 0.695 0.435 0.887 0.535 CA 1.579 72 residues pruned to eliminate duplicates Z: 71 46.109 2.162 0.806 0.473 0.914 0.557 CA 1.586 71 residues pruned to eliminate duplicates Z: 119 57.453 2.219 0.761 0.450 0.915 0.559 CA 1.557 119 residues pruned to eliminate duplicates Z: 80 47.882 2.152 0.829 0.460 0.899 0.684 CA 1.587 80 residues pruned to eliminate duplicates Z: 30 23.285 2.101 0.593 0.456 0.931 0.552 CA 1.452 30 residues pruned to eliminate duplicates Z: 23 24.453 2.072 0.732 0.463 0.909 0.545 CB 1.660 23 residues pruned to eliminate duplicates Z: 144 64.852 2.208 0.739 0.428 0.944 0.573 CA 1.611 144 residues pruned to eliminate duplicates Z: 60 36.274 2.220 0.704 0.416 0.898 0.576 CA 1.517 60 residues pruned to eliminate duplicates Z: 77 47.852 2.221 0.787 0.460 0.908 0.605 CA 1.587 77 residues pruned to eliminate duplicates Z: 49 32.797 2.056 0.717 0.486 0.938 0.625 CA 1.451 49 residues pruned to eliminate duplicates Z: 40 36.226 2.119 0.791 0.511 0.949 0.538 CA 1.594 40 residues pruned to eliminate duplicates Z: 68 35.759 2.134 0.620 0.419 0.896 0.522 CA 1.535 68 residues pruned to eliminate duplicates Z: 119 60.125 2.231 0.790 0.453 0.890 0.585 CA 1.634 119 residues pruned to eliminate duplicates Z: 60 42.937 2.153 0.864 0.417 0.932 0.458 CB 1.628 43 residues pruned to eliminate duplicates Z: 10 15.782 1.937 0.572 0.792 1.000 0.778 CA 1.337 10 residues pruned to eliminate duplicates Z: 79 44.756 2.230 0.790 0.403 0.910 0.551 CA 1.545 79 residues pruned to eliminate duplicates Z: 75 45.270 2.213 0.732 0.435 0.892 0.554 CA 1.645 75 residues pruned to eliminate duplicates Z: 61 38.173 2.100 0.795 0.440 0.883 0.500 CB 1.575 61 residues pruned to eliminate duplicates Z: 91 50.047 2.267 0.734 0.442 0.889 0.567 CA 1.602 92 residues pruned to eliminate duplicates Z: 12 22.276 2.046 1.086 0.586 1.000 0.364 CA 1.449 Z: 6 2.946 1.282 0.671 0.422 1.000 0.400 N 0.667 6 residues pruned to eliminate duplicates Z: 106 55.778 2.242 0.807 0.452 0.876 0.571 CA 1.611 118 residues pruned to eliminate duplicates Z: 132 61.992 2.203 0.771 0.449 0.924 0.565 CA 1.585 91 residues pruned to eliminate duplicates Z: 6 5.532 1.818 0.540 0.488 1.000 0.800 CA 0.894 Z: 7 4.982 1.542 0.908 0.395 0.833 0.667 CA 0.928 6 residues pruned to eliminate duplicates Z: 6 5.777 1.597 1.100 0.277 0.800 0.600 CB 1.239 13 residues pruned to eliminate duplicates Z: 15 15.793 2.089 0.839 0.442 0.786 0.500 CB 1.484 15 residues pruned to eliminate duplicates Z: 41 39.914 2.191 0.866 0.482 0.925 0.550 CA 1.698 41 residues pruned to eliminate duplicates Z: 39 38.263 2.143 0.872 0.538 0.921 0.605 CA 1.618 39 residues pruned to eliminate duplicates Z: 35 27.231 2.028 0.714 0.514 0.882 0.618 CB 1.502 35 residues pruned to eliminate duplicates Z: 83 45.830 2.156 0.763 0.426 0.902 0.622 CB 1.593 71 residues pruned to eliminate duplicates Z: 6 2.260 1.524 0.797 0.320 0.600 0.200 CA 0.750 Z: 6 6.725 1.613 0.839 0.348 1.000 0.400 CA 1.197 12 residues pruned to eliminate duplicates Z: 30 27.721 2.164 0.853 0.484 0.862 0.552 CB 1.513 30 residues pruned to eliminate duplicates Z: 45 35.815 2.191 0.741 0.425 0.977 0.591 CB 1.566 44 residues pruned to eliminate duplicates Z: 7 4.955 1.584 0.485 0.507 1.000 0.333 CB 0.854 7 residues pruned to eliminate duplicates Z: 45 37.692 2.180 0.891 0.402 0.977 0.568 CB 1.563 45 residues pruned to eliminate duplicates Z: 8 6.980 2.001 0.301 0.323 1.000 0.571 CA 1.232 8 residues pruned to eliminate duplicates Z: 43 39.234 2.217 0.889 0.441 0.976 0.500 CB 1.574 44 residues pruned to eliminate duplicates Z: 9 13.426 1.803 1.207 0.485 1.000 0.250 N 1.212 9 residues pruned to eliminate duplicates Z: 44 35.522 2.205 0.744 0.404 0.977 0.628 CB 1.595 44 residues pruned to eliminate duplicates Z: 45 35.759 2.173 0.845 0.410 0.955 0.545 CB 1.548 45 residues pruned to eliminate duplicates Z: 45 37.339 2.203 0.787 0.417 0.977 0.682 CB 1.596 45 residues pruned to eliminate duplicates Z: 44 31.814 2.197 0.713 0.390 0.907 0.651 CB 1.597 44 residues pruned to eliminate duplicates Z: 31 30.553 2.165 0.881 0.471 0.933 0.733 CB 1.512 31 residues pruned to eliminate duplicates Z: 45 34.418 2.189 0.696 0.398 0.977 0.614 CB 1.592 44 residues pruned to eliminate duplicates Z: 6 4.125 1.669 0.566 0.140 0.800 0.400 N 1.378 6 residues pruned to eliminate duplicates Z: 44 36.519 2.187 0.836 0.416 0.977 0.674 CB 1.549 44 residues pruned to eliminate duplicates Z: 45 34.078 2.198 0.698 0.392 0.977 0.636 CB 1.579 45 residues pruned to eliminate duplicates Z: 45 35.372 2.192 0.773 0.403 0.955 0.659 CB 1.591 45 residues pruned to eliminate duplicates Z: 45 36.974 2.182 0.893 0.385 0.932 0.545 CB 1.636 45 residues pruned to eliminate duplicates Z: 46 32.011 2.137 0.837 0.367 0.911 0.556 CB 1.540 46 residues pruned to eliminate duplicates Z: 46 35.086 2.155 0.769 0.441 0.956 0.667 CB 1.525 46 residues pruned to eliminate duplicates Z: 45 38.073 2.180 0.857 0.431 0.955 0.705 CB 1.595 45 residues pruned to eliminate duplicates Z: 44 36.096 2.193 0.828 0.395 0.953 0.442 CB 1.610 44 residues pruned to eliminate duplicates Z: 44 32.186 2.201 0.754 0.367 0.953 0.535 CB 1.538 44 residues pruned to eliminate duplicates Z: 45 29.896 2.153 0.691 0.382 0.909 0.591 CB 1.544 45 residues pruned to eliminate duplicates Z: 14 9.660 2.058 0.611 0.232 0.846 0.385 CB 1.305 14 residues pruned to eliminate duplicates Z: 43 39.923 2.221 0.918 0.432 1.000 0.643 CB 1.552 43 residues pruned to eliminate duplicates Z: 57 42.685 2.179 0.794 0.451 0.964 0.625 CB 1.591 56 residues pruned to eliminate duplicates Z: 7 9.434 1.951 0.683 0.449 1.000 0.333 CA 1.237 7 residues pruned to eliminate duplicates Z: 11 4.481 1.908 0.503 0.194 0.700 0.300 CB 1.017 11 residues pruned to eliminate duplicates Z: 11 3.605 1.715 0.391 0.184 0.600 0.300 CB 1.163 11 residues pruned to eliminate duplicates Z: 22 20.406 2.097 0.735 0.292 0.952 0.571 CB 1.623 22 residues pruned to eliminate duplicates Z: 7 4.573 1.624 0.246 0.447 0.833 0.500 CB 1.169 7 residues pruned to eliminate duplicates Z: 26 22.885 2.085 0.651 0.495 0.840 0.640 CA 1.592 26 residues pruned to eliminate duplicates Z: 39 22.505 1.999 0.610 0.451 0.789 0.526 CA 1.510 39 residues pruned to eliminate duplicates Z: 61 34.933 2.156 0.643 0.381 0.883 0.533 CA 1.635 61 residues pruned to eliminate duplicates Z: 45 26.670 2.163 0.564 0.426 0.795 0.545 CA 1.615 45 residues pruned to eliminate duplicates Z: 104 52.457 2.192 0.726 0.427 0.883 0.544 CB 1.668 104 residues pruned to eliminate duplicates Z: 103 51.925 2.193 0.749 0.415 0.892 0.578 CB 1.641 103 residues pruned to eliminate duplicates Z: 56 33.465 2.207 0.701 0.373 0.836 0.600 CA 1.646 56 residues pruned to eliminate duplicates Z: 125 55.798 2.153 0.694 0.437 0.903 0.540 CB 1.622 125 residues pruned to eliminate duplicates Z: 28 23.341 2.051 0.446 0.554 0.926 0.556 CA 1.552 28 residues pruned to eliminate duplicates Z: 33 22.855 2.052 0.573 0.412 0.875 0.531 CB 1.569 33 residues pruned to eliminate duplicates Z: 32 22.552 2.063 0.670 0.368 0.871 0.613 CB 1.555 32 residues pruned to eliminate duplicates Z: 31 22.572 2.075 0.701 0.365 0.900 0.567 CB 1.500 31 residues pruned to eliminate duplicates Z: 27 21.417 2.026 0.547 0.439 0.923 0.692 CB 1.546 27 residues pruned to eliminate duplicates Z: 45 26.510 2.140 0.577 0.343 0.864 0.432 CB 1.626 45 residues pruned to eliminate duplicates Z: 106 50.965 2.177 0.716 0.425 0.876 0.524 CB 1.642 106 residues pruned to eliminate duplicates Z: 34 23.779 2.074 0.593 0.435 0.879 0.576 CB 1.525 34 residues pruned to eliminate duplicates Z: 103 52.719 2.167 0.785 0.415 0.922 0.588 CB 1.600 103 residues pruned to eliminate duplicates Z: 28 24.431 2.109 0.571 0.451 0.926 0.593 CA 1.612 28 residues pruned to eliminate duplicates Z: 46 28.220 2.132 0.630 0.395 0.844 0.578 CA 1.602 46 residues pruned to eliminate duplicates Z: 34 22.154 2.056 0.598 0.409 0.848 0.576 CA 1.522 34 residues pruned to eliminate duplicates Z: 106 51.217 2.168 0.755 0.397 0.924 0.600 CB 1.586 106 residues pruned to eliminate duplicates Z: 16 7.052 1.900 0.716 0.125 0.667 0.267 CA 1.340 16 residues pruned to eliminate duplicates Z: 106 51.866 2.178 0.743 0.410 0.895 0.571 CB 1.636 106 residues pruned to eliminate duplicates Z: 11 4.076 1.856 0.844 0.170 0.500 0.200 CB 1.124 11 residues pruned to eliminate duplicates Z: 35 23.738 2.044 0.648 0.434 0.853 0.529 CB 1.518 35 residues pruned to eliminate duplicates Z: 96 41.891 2.160 0.672 0.400 0.863 0.547 CB 1.532 96 residues pruned to eliminate duplicates Z: 131 60.515 2.184 0.722 0.435 0.931 0.546 CB 1.622 131 residues pruned to eliminate duplicates Z: 106 55.723 2.186 0.712 0.449 0.914 0.648 CA 1.675 106 residues pruned to eliminate duplicates Z: 55 30.045 2.193 0.638 0.352 0.833 0.500 CB 1.603 55 residues pruned to eliminate duplicates Z: 106 44.781 2.148 0.625 0.383 0.886 0.524 CB 1.600 106 residues pruned to eliminate duplicates Z: 91 44.018 2.201 0.673 0.406 0.867 0.533 CB 1.604 91 residues pruned to eliminate duplicates Z: 104 50.431 2.197 0.736 0.416 0.874 0.612 CB 1.627 104 residues pruned to eliminate duplicates Z: 130 53.871 2.165 0.703 0.408 0.907 0.543 CB 1.561 130 residues pruned to eliminate duplicates Z: 104 51.976 2.190 0.699 0.434 0.903 0.602 CB 1.632 104 residues pruned to eliminate duplicates Z: 92 43.027 2.179 0.645 0.414 0.868 0.593 CB 1.585 92 residues pruned to eliminate duplicates Z: 81 45.540 2.205 0.848 0.395 0.887 0.575 CB 1.573 81 residues pruned to eliminate duplicates Z: 94 38.746 2.159 0.647 0.370 0.817 0.570 CB 1.590 94 residues pruned to eliminate duplicates Z: 45 26.415 2.114 0.681 0.402 0.818 0.545 CB 1.518 45 residues pruned to eliminate duplicates Z: 46 29.188 2.134 0.695 0.407 0.867 0.556 CB 1.530 46 residues pruned to eliminate duplicates Z: 106 52.175 2.187 0.685 0.429 0.924 0.562 CB 1.611 106 residues pruned to eliminate duplicates Z: 106 53.685 2.187 0.755 0.445 0.876 0.571 CB 1.649 106 residues pruned to eliminate duplicates Z: 65 43.804 2.220 0.805 0.435 0.922 0.625 CB 1.585 65 residues pruned to eliminate duplicates Z: 51 22.963 2.114 0.561 0.305 0.820 0.420 CB 1.491 51 residues pruned to eliminate duplicates Z: 69 42.956 2.154 0.773 0.420 0.941 0.632 CA 1.575 69 residues pruned to eliminate duplicates Z: 85 49.071 2.240 0.787 0.398 0.893 0.560 CB 1.668 85 residues pruned to eliminate duplicates Z: 92 51.832 2.237 0.749 0.407 0.923 0.538 CB 1.658 92 residues pruned to eliminate duplicates Z: 93 50.022 2.233 0.790 0.425 0.859 0.587 CB 1.642 93 residues pruned to eliminate duplicates Z: 103 46.995 2.176 0.696 0.406 0.873 0.520 CB 1.595 103 residues pruned to eliminate duplicates Z: 107 50.339 2.167 0.707 0.438 0.906 0.604 CB 1.556 107 residues pruned to eliminate duplicates Z: 108 49.155 2.173 0.679 0.427 0.879 0.523 CB 1.600 108 residues pruned to eliminate duplicates Z: 84 54.503 2.245 0.879 0.429 0.928 0.627 CB 1.646 84 residues pruned to eliminate duplicates Z: 87 46.786 2.175 0.654 0.431 0.942 0.558 CA 1.599 87 residues pruned to eliminate duplicates Z: 106 49.427 2.144 0.766 0.423 0.886 0.543 CB 1.558 106 residues pruned to eliminate duplicates Z: 104 49.233 2.156 0.694 0.424 0.893 0.553 CB 1.610 104 residues pruned to eliminate duplicates Z: 83 49.093 2.213 0.738 0.431 0.927 0.610 CB 1.633 83 residues pruned to eliminate duplicates Z: 82 53.169 2.260 0.832 0.430 0.926 0.630 CB 1.656 82 residues pruned to eliminate duplicates Z: 66 45.790 2.250 0.812 0.447 0.938 0.600 CB 1.567 66 residues pruned to eliminate duplicates Z: 130 55.344 2.184 0.684 0.439 0.884 0.605 CB 1.596 130 residues pruned to eliminate duplicates Z: 64 42.795 2.124 0.751 0.454 0.937 0.524 CB 1.623 64 residues pruned to eliminate duplicates Z: 103 54.139 2.203 0.751 0.432 0.882 0.569 CA 1.689 103 residues pruned to eliminate duplicates Z: 79 45.808 2.153 0.722 0.442 0.923 0.603 CB 1.609 79 residues pruned to eliminate duplicates Z: 87 46.580 2.169 0.668 0.460 0.907 0.605 CA 1.594 87 residues pruned to eliminate duplicates Z: 130 58.727 2.170 0.717 0.446 0.922 0.558 CB 1.589 130 residues pruned to eliminate duplicates Z: 88 46.679 2.193 0.727 0.405 0.908 0.540 CB 1.608 88 residues pruned to eliminate duplicates Z: 64 47.399 2.194 0.907 0.453 0.921 0.587 CB 1.627 64 residues pruned to eliminate duplicates Z: 84 45.006 2.218 0.757 0.410 0.855 0.566 CB 1.628 84 residues pruned to eliminate duplicates Z: 130 56.177 2.159 0.767 0.427 0.884 0.581 CB 1.583 130 residues pruned to eliminate duplicates Z: 70 56.382 2.266 0.868 0.452 0.971 0.638 CB 1.734 70 residues pruned to eliminate duplicates Z: 90 47.271 2.207 0.670 0.431 0.899 0.562 CB 1.624 90 residues pruned to eliminate duplicates Z: 59 41.940 2.223 0.741 0.462 0.879 0.586 CB 1.683 59 residues pruned to eliminate duplicates Z: 103 55.197 2.213 0.779 0.450 0.882 0.549 CA 1.656 103 residues pruned to eliminate duplicates Z: 118 56.809 2.200 0.816 0.422 0.880 0.632 CB 1.618 118 residues pruned to eliminate duplicates Z: 44 41.844 2.223 0.818 0.485 0.930 0.605 CB 1.723 44 residues pruned to eliminate duplicates Z: 103 54.909 2.207 0.749 0.412 0.922 0.539 CA 1.676 103 residues pruned to eliminate duplicates Z: 46 39.927 2.209 0.786 0.489 0.911 0.556 CB 1.674 46 residues pruned to eliminate duplicates Z: 55 41.001 2.240 0.783 0.463 0.889 0.574 CB 1.632 55 residues pruned to eliminate duplicates Z: 104 51.595 2.203 0.674 0.435 0.903 0.553 CB 1.632 104 residues pruned to eliminate duplicates Z: 62 42.133 2.209 0.750 0.456 0.885 0.525 CB 1.648 62 residues pruned to eliminate duplicates Z: 111 52.868 2.178 0.762 0.422 0.918 0.518 CB 1.551 111 residues pruned to eliminate duplicates Z: 59 49.029 2.236 0.813 0.495 0.948 0.603 CA 1.683 59 residues pruned to eliminate duplicates Z: 60 47.400 2.207 0.802 0.466 0.966 0.559 CB 1.663 60 residues pruned to eliminate duplicates Z: 104 55.249 2.205 0.711 0.434 0.922 0.592 CB 1.674 104 residues pruned to eliminate duplicates Z: 104 56.472 2.212 0.806 0.401 0.922 0.524 CB 1.675 104 residues pruned to eliminate duplicates Z: 81 42.859 2.093 0.721 0.422 0.900 0.625 CB 1.603 81 residues pruned to eliminate duplicates Z: 75 52.002 2.218 0.836 0.441 0.932 0.568 CB 1.691 75 residues pruned to eliminate duplicates Z: 58 45.642 2.198 0.817 0.503 0.895 0.544 CB 1.687 58 residues pruned to eliminate duplicates Z: 76 49.363 2.215 0.846 0.427 0.907 0.613 CB 1.658 76 residues pruned to eliminate duplicates Z: 71 39.709 2.142 0.740 0.417 0.871 0.586 CB 1.594 71 residues pruned to eliminate duplicates Z: 17 14.929 2.024 0.515 0.463 0.750 0.562 CB 1.685 17 residues pruned to eliminate duplicates Z: 81 51.678 2.192 0.851 0.456 0.913 0.538 CB 1.632 81 residues pruned to eliminate duplicates Z: 103 61.240 2.217 0.877 0.461 0.912 0.618 CA 1.663 105 residues pruned to eliminate duplicates Z: 6 4.161 1.668 0.575 0.452 0.800 0.600 CA 0.930 6 residues pruned to eliminate duplicates Z: 93 54.957 2.212 0.898 0.427 0.913 0.587 CB 1.613 93 residues pruned to eliminate duplicates Z: 102 45.229 2.165 0.790 0.379 0.832 0.495 CB 1.588 102 residues pruned to eliminate duplicates Z: 92 52.436 2.215 0.826 0.446 0.890 0.604 CB 1.614 92 residues pruned to eliminate duplicates Z: 58 47.650 2.241 0.791 0.497 0.930 0.579 CB 1.696 58 residues pruned to eliminate duplicates Z: 104 57.628 2.212 0.791 0.447 0.922 0.670 CB 1.641 104 residues pruned to eliminate duplicates Z: 59 47.845 2.236 0.785 0.478 0.931 0.621 CA 1.729 59 residues pruned to eliminate duplicates Z: 98 50.648 2.207 0.726 0.438 0.897 0.588 CB 1.604 98 residues pruned to eliminate duplicates Z: 15 18.931 2.101 0.719 0.512 0.857 0.643 CB 1.615 15 residues pruned to eliminate duplicates Z: 120 53.699 2.154 0.746 0.421 0.882 0.496 CB 1.610 120 residues pruned to eliminate duplicates Z: 94 54.711 2.215 0.831 0.423 0.903 0.591 CB 1.677 94 residues pruned to eliminate duplicates Z: 30 25.309 2.092 0.735 0.414 0.966 0.448 CB 1.467 30 residues pruned to eliminate duplicates Z: 30 26.215 2.132 0.840 0.456 0.897 0.448 CB 1.448 30 residues pruned to eliminate duplicates Z: 30 26.821 2.138 0.738 0.438 0.966 0.448 CB 1.479 30 residues pruned to eliminate duplicates Z: 30 23.278 2.121 0.807 0.450 0.862 0.483 CB 1.377 30 residues pruned to eliminate duplicates Z: 18 25.002 2.189 0.927 0.480 0.941 0.529 CB 1.559 18 residues pruned to eliminate duplicates Z: 134 57.995 2.157 0.734 0.429 0.925 0.556 CB 1.564 134 residues pruned to eliminate duplicates Z: 30 23.761 2.110 0.766 0.414 0.897 0.448 CB 1.444 30 residues pruned to eliminate duplicates Z: 29 24.203 2.129 0.724 0.390 0.929 0.393 CB 1.509 29 residues pruned to eliminate duplicates Z: 30 22.736 2.106 0.778 0.411 0.862 0.483 CB 1.435 30 residues pruned to eliminate duplicates Z: 26 24.085 2.146 0.784 0.425 0.920 0.480 CB 1.479 26 residues pruned to eliminate duplicates Z: 30 27.798 2.146 0.888 0.428 0.931 0.552 CB 1.475 30 residues pruned to eliminate duplicates Z: 29 29.786 2.160 0.898 0.462 0.964 0.464 CB 1.480 29 residues pruned to eliminate duplicates Z: 31 24.280 2.117 0.778 0.430 0.867 0.567 CB 1.460 31 residues pruned to eliminate duplicates Z: 29 28.218 2.113 0.919 0.472 0.964 0.500 CB 1.403 29 residues pruned to eliminate duplicates Z: 29 28.872 2.126 1.007 0.479 0.929 0.536 CB 1.406 29 residues pruned to eliminate duplicates Z: 16 13.018 2.049 0.736 0.419 0.933 0.467 CB 1.102 16 residues pruned to eliminate duplicates Z: 25 29.909 2.203 0.828 0.473 1.000 0.583 CB 1.559 25 residues pruned to eliminate duplicates Z: 15 13.654 2.092 0.518 0.455 1.000 0.571 CB 1.203 15 residues pruned to eliminate duplicates Z: 29 26.557 2.133 0.787 0.450 0.964 0.607 CB 1.437 29 residues pruned to eliminate duplicates Z: 31 25.367 2.074 0.817 0.443 0.900 0.467 CB 1.449 31 residues pruned to eliminate duplicates Z: 46 30.291 2.051 0.647 0.420 0.956 0.556 CB 1.521 45 residues pruned to eliminate duplicates Z: 6 5.059 1.571 0.453 0.370 1.000 0.400 N 1.140 6 residues pruned to eliminate duplicates Z: 25 24.148 2.068 0.782 0.354 0.917 0.750 CB 1.709 27 residues pruned to eliminate duplicates Z: 7 8.228 1.673 1.237 0.335 0.833 0.333 N 1.291 7 residues pruned to eliminate duplicates Z: 34 21.037 2.052 0.511 0.327 0.939 0.576 CB 1.521 34 residues pruned to eliminate duplicates Z: 27 19.211 2.015 0.664 0.314 0.885 0.500 CB 1.559 27 residues pruned to eliminate duplicates Z: 28 22.724 1.878 0.790 0.398 0.963 0.667 CB 1.505 24 residues pruned to eliminate duplicates Z: 7 5.505 1.744 0.176 0.371 1.000 0.333 N 1.258 7 residues pruned to eliminate duplicates Z: 82 37.747 2.036 0.656 0.399 0.926 0.568 CB 1.495 45 residues pruned to eliminate duplicates Z: 6 3.409 1.559 0.245 0.354 0.800 0.600 CA 1.150 6 residues pruned to eliminate duplicates Z: 27 16.630 1.895 0.826 0.325 0.846 0.615 CB 1.350 27 residues pruned to eliminate duplicates Z: 47 34.784 2.103 0.733 0.431 0.957 0.717 CB 1.580 47 residues pruned to eliminate duplicates Z: 52 23.299 1.889 0.576 0.377 0.863 0.549 CB 1.450 52 residues pruned to eliminate duplicates Z: 49 34.402 2.106 0.747 0.407 0.938 0.562 CB 1.587 49 residues pruned to eliminate duplicates Z: 25 22.147 2.015 0.699 0.377 0.958 0.708 CB 1.571 25 residues pruned to eliminate duplicates Z: 22 19.321 1.983 0.807 0.322 0.905 0.619 CA 1.583 22 residues pruned to eliminate duplicates Z: 47 32.386 2.116 0.701 0.371 0.957 0.674 CB 1.592 47 residues pruned to eliminate duplicates 290 residues left after pruning, divided into chains as follows: A: 147 B: 143 CC for partial structure against native data = 42.17 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 3 used as input for final density modification = 0.300, Contrast = 0.701, Connect. = 0.775 for dens.mod. cycle 1 = 0.300, Contrast = 0.800, Connect. = 0.796 for dens.mod. cycle 2 = 0.300, Contrast = 0.956, Connect. = 0.811 for dens.mod. cycle 3 = 0.300, Contrast = 0.974, Connect. = 0.811 for dens.mod. cycle 4 = 0.300, Contrast = 0.989, Connect. = 0.812 for dens.mod. cycle 5 = 0.300, Contrast = 0.991, Connect. = 0.813 for dens.mod. cycle 6 = 0.300, Contrast = 0.994, Connect. = 0.814 for dens.mod. cycle 7 = 0.300, Contrast = 0.993, Connect. = 0.814 for dens.mod. cycle 8 = 0.300, Contrast = 0.992, Connect. = 0.815 for dens.mod. cycle 9 = 0.300, Contrast = 0.990, Connect. = 0.815 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 4.87 - 3.86 - 3.36 - 3.05 - 2.83 - 2.66 - 2.53 - 2.42 - 2.33 - 2.25 0.790 0.818 0.776 0.755 0.741 0.656 0.619 0.619 0.619 0.588 0.895 0.934 0.881 0.875 0.868 0.769 0.729 0.722 0.718 0.682 N 2703 2679 2747 2713 2715 2765 2621 2701 2580 2676 Estimated mean FOM = 0.699 Pseudo-free CC = 72.41 % Best trace (cycle 3 with CC 42.52%) was saved as ./2aj7-2.2-parrot-hancs/2aj7-2.2-parrot-hancs.pdb ============================================================================== CPU times required in seconds ----------------------------- 1.4 - Setup, data input and phasing 9.1 - FFTs and peak-searches 22.8 - Sphere of influence 0.3 - Rest of density modification 0.0 - Alpha-helix search 534.5 - Tripeptide search 9746.5 - Chain tracing 0.0 - NCS analysis 17.3 - B-value refinement for trace 0.3 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 18:43:19 Total time: 10332.24 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 173.03 Used memory is bytes: 15067216