null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 20:19:11 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: ./2opk-2.1-parrot-mrncs/2opk-2.1-parrot-mrncs.phi -a -n -t20 Cell and symmetry only from ./2opk-2.1-parrot-mrncs/2opk-2.1-parrot-mrncs.ins Phases from ./2opk-2.1-parrot-mrncs/2opk-2.1-parrot-mrncs.phi Native data from ./2opk-2.1-parrot-mrncs/2opk-2.1-parrot-mrncs.hkl Listing output to ./2opk-2.1-parrot-mrncs/2opk-2.1-parrot-mrncs.lst Phases output to ./2opk-2.1-parrot-mrncs/2opk-2.1-parrot-mrncs.phs Poly-Ala trace output to ./2opk-2.1-parrot-mrncs/2opk-2.1-parrot-mrncs.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 43 21 2 Allowed origin shift code: 9 34445 Reflections read from file ./2opk-2.1-parrot-mrncs/2opk-2.1-parrot-mrncs.phi 34445 Reflections read from file ./2opk-2.1-parrot-mrncs/2opk-2.1-parrot-mrncs.hkl 34445 Unique data, highest resolution = 2.101 Angstroms Anisotropic scaling: intensities multiplied by 0.000089h^2 +0.000089k^2 -0.000021l^2 +0.000000kl +0.000000hl +0.000000hk 93 Reflections with d > 2.301 and 0 in range 2.301 > d > 2.101 added Density sharpening factor set to 0.60 Fourier grid = 128 x 128 x 36 0.000 <= z <= 0.125 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.511 ** -f missing ?? ** = 0.300, Contrast = 0.434, Connect. = 0.694 for dens.mod. cycle 1 = 0.300, Contrast = 0.514, Connect. = 0.704 for dens.mod. cycle 2 = 0.300, Contrast = 0.663, Connect. = 0.739 for dens.mod. cycle 3 = 0.300, Contrast = 0.700, Connect. = 0.751 for dens.mod. cycle 4 = 0.300, Contrast = 0.716, Connect. = 0.758 for dens.mod. cycle 5 = 0.300, Contrast = 0.725, Connect. = 0.762 for dens.mod. cycle 6 = 0.300, Contrast = 0.731, Connect. = 0.766 for dens.mod. cycle 7 = 0.300, Contrast = 0.734, Connect. = 0.768 for dens.mod. cycle 8 = 0.300, Contrast = 0.737, Connect. = 0.770 for dens.mod. cycle 9 = 0.300, Contrast = 0.739, Connect. = 0.771 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1996 peaks > 0.5 sigma used to seed fragment search Space for about 624 unique residues taking solvent into account 467 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 23 14.662 1.853 0.587 0.339 0.864 0.591 CA 1.467 B: 33 13.244 1.664 0.611 0.406 0.875 0.500 CA 1.101 C: 14 11.948 1.969 0.339 0.376 1.000 0.538 CB 1.434 14 residues pruned to eliminate duplicates D: 7 10.806 1.797 0.522 0.831 1.000 1.000 N 1.212 7 residues pruned to eliminate duplicates E: 42 20.964 1.942 0.613 0.418 0.854 0.585 CB 1.334 F: 10 10.576 1.936 0.409 0.364 1.000 0.778 N 1.496 10 residues pruned to eliminate duplicates G: 19 13.660 1.924 0.853 0.414 0.778 0.444 CB 1.271 H: 15 12.005 1.915 0.624 0.524 0.929 0.643 CB 1.084 14 residues pruned to eliminate duplicates I: 9 11.236 1.683 0.805 0.575 0.875 0.875 N 1.391 J: 6 6.126 1.905 0.396 0.392 0.800 0.600 CA 1.445 K: 38 19.770 1.884 0.692 0.428 0.865 0.568 CA 1.271 36 residues pruned to eliminate duplicates L: 15 20.193 2.032 1.015 0.557 0.929 0.643 CB 1.342 6 residues pruned to eliminate duplicates M: 53 18.346 1.864 0.599 0.315 0.827 0.423 CB 1.266 26 residues pruned to eliminate duplicates N: 10 7.678 1.625 0.972 0.356 0.778 0.556 CB 1.199 10 residues pruned to eliminate duplicates O: 28 19.564 1.914 0.798 0.387 0.889 0.593 CB 1.388 P: 8 6.447 1.600 0.745 0.541 0.857 0.714 CB 0.978 Q: 44 22.221 1.886 0.746 0.366 0.884 0.488 CB 1.346 50 residues pruned to eliminate duplicates R: 42 25.400 1.938 0.825 0.394 0.927 0.585 CB 1.354 S: 30 24.329 1.902 1.009 0.465 0.931 0.552 CA 1.316 19 residues pruned to eliminate duplicates T: 54 24.533 1.890 0.646 0.387 0.925 0.623 CB 1.320 59 residues pruned to eliminate duplicates U: 9 8.909 1.911 0.586 0.574 0.750 0.625 CB 1.290 9 residues pruned to eliminate duplicates V: 25 17.535 1.831 0.636 0.508 0.917 0.625 CA 1.293 25 residues pruned to eliminate duplicates W: 10 9.437 1.801 0.537 0.558 0.889 0.889 CB 1.209 7 residues pruned to eliminate duplicates X: 16 13.632 1.880 0.735 0.524 0.867 0.600 CA 1.216 14 residues pruned to eliminate duplicates Y: 20 15.803 1.882 0.698 0.461 0.947 0.632 CA 1.246 20 residues pruned to eliminate duplicates Z: 12 13.664 1.978 0.580 0.462 1.000 0.909 CA 1.370 12 residues pruned to eliminate duplicates Z: 29 10.661 1.757 0.628 0.227 0.786 0.536 CA 1.234 Z: 18 10.092 1.723 0.713 0.441 0.882 0.647 CB 0.998 17 residues pruned to eliminate duplicates Z: 7 5.996 1.402 0.769 0.667 0.833 0.333 CA 1.015 Z: 14 13.654 1.770 0.890 0.511 1.000 0.769 CA 1.119 14 residues pruned to eliminate duplicates Z: 26 16.181 1.771 0.857 0.448 0.880 0.480 CA 1.180 Z: 15 11.625 1.917 0.924 0.415 0.857 0.429 CA 1.074 15 residues pruned to eliminate duplicates Z: 7 7.674 1.662 0.559 0.868 1.000 0.667 CB 0.884 7 residues pruned to eliminate duplicates Z: 16 13.968 1.843 0.881 0.483 0.867 0.667 CB 1.221 Z: 6 5.902 1.685 0.166 0.801 1.000 0.800 CA 1.032 Z: 7 9.331 1.861 0.692 0.607 1.000 0.500 CB 1.093 Z: 32 17.160 1.849 0.771 0.432 0.968 0.516 CA 1.044 32 residues pruned to eliminate duplicates Z: 11 12.783 1.778 0.786 0.544 1.000 0.700 CA 1.219 10 residues pruned to eliminate duplicates Z: 26 17.496 1.966 0.700 0.486 0.840 0.400 CB 1.264 Z: 25 13.988 1.788 0.812 0.339 0.917 0.458 CA 1.145 16 residues pruned to eliminate duplicates Z: 10 5.776 1.851 0.258 0.452 0.778 0.444 CA 1.117 Z: 18 13.684 1.912 0.740 0.379 0.882 0.529 CA 1.286 14 residues pruned to eliminate duplicates Z: 31 18.080 1.884 0.839 0.343 0.933 0.467 CA 1.211 26 residues pruned to eliminate duplicates Z: 14 7.515 1.715 0.406 0.269 0.846 0.385 CB 1.329 14 residues pruned to eliminate duplicates Z: 14 10.372 1.900 0.302 0.386 0.923 0.462 CB 1.422 14 residues pruned to eliminate duplicates Z: 33 21.610 1.915 0.865 0.449 0.844 0.562 CB 1.337 20 residues pruned to eliminate duplicates Z: 20 12.257 1.838 0.523 0.507 0.842 0.579 CA 1.185 20 residues pruned to eliminate duplicates Z: 19 20.004 2.035 1.125 0.484 0.833 0.500 CB 1.329 19 residues pruned to eliminate duplicates Z: 16 14.519 1.890 0.800 0.506 0.867 0.600 CA 1.264 14 residues pruned to eliminate duplicates Z: 22 15.105 1.868 0.683 0.357 0.952 0.714 CB 1.285 22 residues pruned to eliminate duplicates Z: 28 18.023 1.952 0.732 0.381 0.889 0.593 CA 1.310 26 residues pruned to eliminate duplicates Z: 18 9.908 1.863 0.552 0.343 0.765 0.647 CA 1.290 18 residues pruned to eliminate duplicates Z: 11 12.019 1.947 1.023 0.360 0.900 0.600 CA 1.247 11 residues pruned to eliminate duplicates Z: 25 18.589 1.913 0.992 0.390 0.833 0.583 CA 1.342 21 residues pruned to eliminate duplicates Z: 10 10.452 1.962 0.585 0.364 0.889 0.556 CA 1.460 10 residues pruned to eliminate duplicates Z: 25 15.808 1.948 0.691 0.338 0.917 0.458 CA 1.275 25 residues pruned to eliminate duplicates Z: 26 17.960 1.830 0.754 0.444 0.920 0.480 CB 1.288 24 residues pruned to eliminate duplicates Z: 28 20.339 1.926 0.758 0.432 0.926 0.556 CA 1.339 28 residues pruned to eliminate duplicates Z: 8 7.375 1.663 0.615 0.584 0.857 0.429 CB 1.117 8 residues pruned to eliminate duplicates Z: 14 9.709 1.699 0.902 0.277 0.846 0.308 CA 1.268 14 residues pruned to eliminate duplicates Z: 15 12.337 1.778 0.663 0.331 0.929 0.500 CA 1.445 15 residues pruned to eliminate duplicates Z: 22 11.944 1.911 0.686 0.400 0.714 0.476 CB 1.258 17 residues pruned to eliminate duplicates Z: 34 13.774 1.781 0.462 0.317 0.879 0.576 CB 1.284 27 residues pruned to eliminate duplicates Z: 29 15.576 1.880 0.562 0.329 0.929 0.393 CB 1.302 29 residues pruned to eliminate duplicates Z: 39 19.078 1.886 0.728 0.349 0.895 0.605 CB 1.250 45 residues pruned to eliminate duplicates Z: 6 5.267 1.685 0.394 0.478 1.000 0.800 O 1.026 Z: 11 6.473 1.524 1.032 0.432 0.700 0.600 N 1.013 11 residues pruned to eliminate duplicates Z: 14 16.047 2.005 0.827 0.499 0.923 0.538 CA 1.317 14 residues pruned to eliminate duplicates Z: 14 7.673 1.628 0.530 0.387 0.846 0.538 CB 1.138 14 residues pruned to eliminate duplicates Z: 18 11.209 1.825 0.493 0.437 0.824 0.412 CA 1.292 18 residues pruned to eliminate duplicates Z: 15 7.382 1.932 0.245 0.347 0.929 0.571 CB 1.043 15 residues pruned to eliminate duplicates Z: 19 13.375 1.779 0.821 0.423 0.833 0.611 CA 1.264 21 residues pruned to eliminate duplicates 6 1.480 1.643 0.015 0.626 1.000 0.800 CB 0.353 ? Z: 25 13.720 1.813 0.740 0.358 0.833 0.583 CA 1.242 25 residues pruned to eliminate duplicates Z: 41 20.555 1.886 0.714 0.378 0.900 0.525 CB 1.272 41 residues pruned to eliminate duplicates Z: 25 13.266 1.863 0.614 0.342 0.917 0.417 CA 1.167 7 residues pruned to eliminate duplicates Z: 37 16.710 1.799 0.556 0.367 0.889 0.444 CB 1.291 28 residues pruned to eliminate duplicates Z: 14 6.349 1.545 0.698 0.313 0.769 0.462 CB 1.073 14 residues pruned to eliminate duplicates Z: 13 9.766 1.875 0.621 0.293 0.833 0.667 CA 1.404 13 residues pruned to eliminate duplicates Z: 24 13.113 1.638 0.682 0.385 0.870 0.565 CB 1.290 24 residues pruned to eliminate duplicates Z: 20 14.580 1.755 0.627 0.476 1.000 0.526 CB 1.200 24 residues pruned to eliminate duplicates Z: 15 10.530 1.915 0.719 0.387 0.857 0.643 CA 1.125 15 residues pruned to eliminate duplicates Z: 27 17.046 1.941 0.685 0.441 0.885 0.462 CB 1.228 27 residues pruned to eliminate duplicates Z: 12 9.339 1.786 1.317 0.443 0.727 0.545 CA 0.992 12 residues pruned to eliminate duplicates Z: 14 11.949 1.838 0.833 0.412 0.846 0.615 CA 1.274 14 residues pruned to eliminate duplicates Z: 22 11.186 1.855 0.645 0.345 0.762 0.571 CA 1.242 22 residues pruned to eliminate duplicates Z: 45 18.978 1.843 0.604 0.396 0.841 0.477 CB 1.284 64 residues pruned to eliminate duplicates Z: 21 18.463 1.895 0.918 0.447 0.900 0.650 CA 1.333 21 residues pruned to eliminate duplicates Z: 15 8.402 1.831 0.361 0.304 0.929 0.643 CB 1.207 15 residues pruned to eliminate duplicates Z: 6 5.514 1.509 0.627 0.758 1.000 1.000 CB 0.798 Z: 36 20.794 1.925 0.587 0.485 0.914 0.543 CA 1.277 35 residues pruned to eliminate duplicates Z: 13 9.854 1.791 0.315 0.491 0.917 0.583 CB 1.330 13 residues pruned to eliminate duplicates Z: 9 10.614 1.996 0.733 0.432 0.750 0.375 CB 1.552 6 residues pruned to eliminate duplicates Z: 12 10.552 1.862 0.915 0.361 0.909 0.636 CA 1.140 21 residues pruned to eliminate duplicates Z: 43 19.589 1.884 0.637 0.355 0.881 0.476 CA 1.302 43 residues pruned to eliminate duplicates Z: 7 6.738 1.883 0.576 0.358 0.833 0.667 CA 1.296 7 residues pruned to eliminate duplicates Z: 47 19.634 1.852 0.564 0.377 0.848 0.565 CB 1.344 49 residues pruned to eliminate duplicates Z: 22 10.955 1.775 0.593 0.456 0.810 0.571 CA 1.092 22 residues pruned to eliminate duplicates Z: 90 35.912 1.924 0.703 0.466 0.921 0.596 CA 1.306 90 residues pruned to eliminate duplicates Z: 10 7.017 1.728 0.432 0.450 0.778 0.667 CA 1.279 10 residues pruned to eliminate duplicates Z: 35 15.507 1.850 0.773 0.307 0.765 0.471 CA 1.314 35 residues pruned to eliminate duplicates Z: 32 22.657 1.908 0.723 0.499 0.903 0.516 CB 1.371 32 residues pruned to eliminate duplicates Z: 9 6.736 1.656 0.279 0.505 0.875 0.750 CA 1.279 9 residues pruned to eliminate duplicates Z: 9 6.226 1.535 0.392 0.616 0.750 0.500 CB 1.230 9 residues pruned to eliminate duplicates Z: 8 6.270 1.493 0.296 0.564 1.000 0.571 CB 1.151 7 residues pruned to eliminate duplicates Z: 28 16.554 1.946 0.723 0.427 0.852 0.630 CB 1.203 28 residues pruned to eliminate duplicates Z: 9 8.683 1.684 0.504 0.527 0.875 0.500 CB 1.349 Z: 11 10.313 1.973 0.620 0.419 0.800 0.700 CB 1.388 11 residues pruned to eliminate duplicates Z: 10 5.460 1.738 0.308 0.517 0.889 0.556 CB 0.886 11 residues pruned to eliminate duplicates Z: 28 19.022 1.961 0.742 0.446 0.889 0.519 CB 1.275 28 residues pruned to eliminate duplicates Z: 29 12.081 1.722 0.467 0.335 0.893 0.500 CB 1.213 20 residues pruned to eliminate duplicates Z: 30 15.381 1.865 0.680 0.355 0.862 0.448 CA 1.236 30 residues pruned to eliminate duplicates Z: 19 14.566 1.908 0.897 0.428 0.833 0.667 CB 1.227 9 residues pruned to eliminate duplicates Z: 22 20.750 1.980 0.971 0.509 1.000 0.524 CB 1.150 22 residues pruned to eliminate duplicates Z: 32 20.292 1.845 0.734 0.445 0.935 0.484 CA 1.289 34 residues pruned to eliminate duplicates Z: 6 6.447 1.616 0.851 0.342 1.000 0.400 CB 1.145 Z: 7 6.271 1.586 0.628 0.551 0.833 0.667 CA 1.131 Z: 10 3.942 1.761 0.026 0.298 1.000 0.556 CB 0.911 10 residues pruned to eliminate duplicates Z: 14 10.821 1.788 0.874 0.425 0.923 0.615 CA 1.049 21 residues pruned to eliminate duplicates Z: 18 10.076 1.713 0.703 0.390 0.824 0.529 CB 1.143 18 residues pruned to eliminate duplicates Z: 60 23.928 1.893 0.612 0.418 0.864 0.576 CA 1.287 60 residues pruned to eliminate duplicates Z: 23 19.935 1.956 0.701 0.487 0.955 0.636 CA 1.356 23 residues pruned to eliminate duplicates Z: 9 12.242 1.901 0.883 0.482 0.875 0.625 CA 1.407 9 residues pruned to eliminate duplicates Z: 10 6.874 1.664 0.337 0.425 0.889 0.556 CA 1.252 10 residues pruned to eliminate duplicates Z: 14 12.285 1.875 0.673 0.518 1.000 0.615 CB 1.066 14 residues pruned to eliminate duplicates Z: 7 10.206 1.881 0.979 0.594 1.000 0.667 CA 1.023 7 residues pruned to eliminate duplicates Z: 22 14.411 1.862 0.542 0.476 0.905 0.524 CA 1.240 22 residues pruned to eliminate duplicates Z: 18 14.972 1.960 0.732 0.358 0.941 0.471 CA 1.326 19 residues pruned to eliminate duplicates Z: 7 4.189 1.711 0.608 0.266 0.833 0.500 CB 0.974 7 residues pruned to eliminate duplicates Z: 13 9.863 1.874 0.788 0.416 0.833 0.583 CB 1.113 13 residues pruned to eliminate duplicates Z: 25 16.340 1.973 0.560 0.449 0.875 0.583 CB 1.305 25 residues pruned to eliminate duplicates Z: 21 10.453 1.748 0.578 0.396 0.750 0.550 CA 1.260 21 residues pruned to eliminate duplicates Z: 7 8.849 1.761 0.737 0.589 1.000 0.667 CA 1.085 Z: 23 20.181 1.897 0.873 0.475 0.909 0.591 CA 1.366 24 residues pruned to eliminate duplicates Z: 10 13.673 1.722 0.917 0.606 1.000 0.778 CB 1.248 10 residues pruned to eliminate duplicates Z: 7 6.949 1.860 0.384 0.718 1.000 0.667 CB 0.905 Z: 28 15.484 1.930 0.645 0.428 0.815 0.519 CB 1.241 28 residues pruned to eliminate duplicates Z: 29 14.391 1.831 0.525 0.383 0.893 0.464 CB 1.236 29 residues pruned to eliminate duplicates Z: 54 21.026 1.883 0.564 0.328 0.906 0.472 CA 1.309 54 residues pruned to eliminate duplicates Z: 7 8.229 1.876 1.030 0.522 1.000 0.833 CA 0.863 7 residues pruned to eliminate duplicates Z: 8 6.436 1.588 0.745 0.479 1.000 0.714 CB 0.896 Z: 14 7.705 1.754 0.368 0.380 0.923 0.769 CB 1.096 14 residues pruned to eliminate duplicates Z: 30 18.283 1.861 0.762 0.431 0.862 0.621 CB 1.290 30 residues pruned to eliminate duplicates Z: 49 18.315 1.788 0.585 0.404 0.875 0.542 CB 1.179 49 residues pruned to eliminate duplicates Z: 24 18.648 1.874 0.863 0.447 0.913 0.565 CB 1.288 24 residues pruned to eliminate duplicates Z: 11 5.855 1.539 0.554 0.472 0.800 0.600 CB 0.995 11 residues pruned to eliminate duplicates Z: 10 11.336 1.694 1.090 0.532 1.000 0.889 CA 1.035 10 residues pruned to eliminate duplicates Z: 29 17.683 1.974 0.624 0.402 0.893 0.464 CA 1.295 29 residues pruned to eliminate duplicates Z: 44 18.947 1.876 0.571 0.309 0.860 0.558 CB 1.408 44 residues pruned to eliminate duplicates Z: 22 11.610 1.812 0.533 0.345 0.810 0.571 CA 1.333 22 residues pruned to eliminate duplicates Z: 12 3.861 1.768 0.417 0.136 0.727 0.364 CB 1.004 12 residues pruned to eliminate duplicates Z: 6 2.647 1.610 0.572 0.367 0.600 0.400 CA 0.899 6 residues pruned to eliminate duplicates Z: 26 17.777 1.899 0.830 0.382 0.920 0.560 CA 1.261 26 residues pruned to eliminate duplicates 6 1.939 1.434 0.163 0.678 0.800 0.800 CB 0.552 ? Z: 8 12.346 1.801 0.825 0.676 1.000 0.857 CB 1.208 8 residues pruned to eliminate duplicates Z: 39 26.378 1.894 0.831 0.468 0.947 0.684 CB 1.345 39 residues pruned to eliminate duplicates Z: 6 6.618 1.683 0.689 0.523 0.800 0.800 CB 1.272 6 residues pruned to eliminate duplicates Z: 13 10.798 1.972 0.575 0.355 0.833 0.583 CB 1.408 13 residues pruned to eliminate duplicates Z: 33 17.586 1.881 0.563 0.420 0.875 0.656 CA 1.314 33 residues pruned to eliminate duplicates Z: 23 11.123 1.782 0.531 0.360 0.773 0.591 CA 1.308 23 residues pruned to eliminate duplicates Z: 15 13.301 1.968 0.857 0.444 0.786 0.571 CB 1.311 15 residues pruned to eliminate duplicates Z: 8 4.046 1.512 0.615 0.457 0.857 0.429 CB 0.764 16 residues pruned to eliminate duplicates Z: 41 14.212 1.760 0.592 0.330 0.800 0.450 CA 1.207 42 residues pruned to eliminate duplicates Z: 20 12.607 1.890 0.640 0.338 0.895 0.474 CB 1.243 20 residues pruned to eliminate duplicates Z: 12 5.793 1.611 0.383 0.472 0.818 0.727 CA 0.987 12 residues pruned to eliminate duplicates Z: 17 14.225 1.830 0.820 0.526 0.875 0.688 CA 1.190 17 residues pruned to eliminate duplicates Z: 18 12.285 1.956 0.687 0.382 0.882 0.529 CA 1.161 18 residues pruned to eliminate duplicates Z: 26 17.429 1.790 1.021 0.452 0.920 0.560 CB 1.100 26 residues pruned to eliminate duplicates Z: 8 8.759 1.938 0.164 0.549 1.000 0.857 N 1.399 8 residues pruned to eliminate duplicates Z: 15 12.105 1.939 0.762 0.402 0.857 0.571 CB 1.224 15 residues pruned to eliminate duplicates Z: 37 14.110 1.831 0.569 0.323 0.806 0.472 CA 1.235 37 residues pruned to eliminate duplicates Z: 22 12.518 1.886 0.544 0.425 0.857 0.571 CA 1.183 22 residues pruned to eliminate duplicates Z: 11 5.294 1.688 0.287 0.303 0.900 0.400 CB 1.067 Z: 12 6.761 1.571 0.416 0.464 0.818 0.636 CB 1.161 12 residues pruned to eliminate duplicates Z: 21 12.168 1.735 0.737 0.421 0.900 0.600 CB 1.089 21 residues pruned to eliminate duplicates Z: 23 15.097 1.787 0.868 0.397 0.818 0.500 CB 1.313 23 residues pruned to eliminate duplicates Z: 17 10.686 1.752 0.520 0.368 0.875 0.500 CB 1.320 17 residues pruned to eliminate duplicates 6 1.273 1.446 0.518 0.544 1.000 0.800 CB 0.248 ? Z: 37 15.205 1.849 0.543 0.360 0.861 0.472 CB 1.200 37 residues pruned to eliminate duplicates Z: 39 21.160 1.897 0.773 0.411 0.921 0.632 CA 1.216 39 residues pruned to eliminate duplicates Z: 30 16.391 1.689 0.578 0.441 1.000 0.552 CA 1.214 29 residues pruned to eliminate duplicates Z: 23 9.856 1.660 0.563 0.398 0.864 0.455 CB 1.044 23 residues pruned to eliminate duplicates Z: 8 4.663 1.491 0.230 0.480 0.857 0.714 N 1.143 Z: 27 14.537 1.890 0.570 0.318 0.846 0.654 CA 1.388 27 residues pruned to eliminate duplicates Z: 8 5.899 1.535 0.596 0.537 0.857 0.714 CA 1.023 Z: 17 12.883 1.958 0.749 0.417 0.875 0.562 CA 1.172 17 residues pruned to eliminate duplicates Z: 24 14.014 1.908 0.489 0.426 0.826 0.522 CA 1.345 24 residues pruned to eliminate duplicates Z: 31 15.104 1.818 0.737 0.425 0.800 0.533 CA 1.180 31 residues pruned to eliminate duplicates Z: 10 13.474 1.912 0.895 0.547 0.889 0.556 CA 1.331 10 residues pruned to eliminate duplicates Z: 6 4.250 1.762 -0.097 0.763 0.800 0.600 CB 1.183 6 residues pruned to eliminate duplicates Z: 41 21.958 1.874 0.648 0.437 0.900 0.625 CB 1.333 42 residues pruned to eliminate duplicates Z: 7 6.809 1.665 0.365 0.632 1.000 0.833 CA 1.081 Z: 31 16.304 1.749 0.635 0.410 0.933 0.500 CA 1.226 31 residues pruned to eliminate duplicates Z: 40 15.728 1.809 0.597 0.331 0.872 0.462 CB 1.203 39 residues pruned to eliminate duplicates Z: 22 16.820 1.937 0.647 0.402 0.857 0.524 CB 1.488 22 residues pruned to eliminate duplicates Z: 6 3.235 1.467 -0.257 0.719 1.000 0.800 CB 1.090 Z: 41 23.317 1.911 0.711 0.423 0.925 0.500 CB 1.321 41 residues pruned to eliminate duplicates Z: 14 9.776 1.796 0.547 0.422 1.000 0.538 CA 1.058 14 residues pruned to eliminate duplicates Z: 20 10.719 1.927 0.760 0.272 0.684 0.474 CA 1.373 20 residues pruned to eliminate duplicates Z: 36 17.892 1.842 0.811 0.391 0.857 0.571 CA 1.187 36 residues pruned to eliminate duplicates Z: 20 16.449 1.846 0.983 0.483 0.895 0.632 CA 1.172 20 residues pruned to eliminate duplicates Z: 9 11.045 1.686 0.580 0.537 1.000 0.875 CB 1.413 9 residues pruned to eliminate duplicates Z: 7 7.640 1.709 0.613 0.525 0.833 0.667 CA 1.325 7 residues pruned to eliminate duplicates Z: 7 3.165 1.679 0.382 0.251 0.667 0.333 CB 1.112 8 residues pruned to eliminate duplicates Z: 12 4.872 1.507 0.302 0.450 0.818 0.545 CA 0.963 Z: 28 20.573 1.928 0.927 0.459 0.889 0.519 CB 1.250 28 residues pruned to eliminate duplicates Z: 49 19.933 1.881 0.597 0.389 0.875 0.521 CA 1.231 80 residues pruned to eliminate duplicates Z: 7 2.897 1.416 0.798 0.262 0.667 0.167 N 0.915 7 residues pruned to eliminate duplicates Z: 31 13.270 1.809 0.542 0.362 0.800 0.500 CA 1.260 31 residues pruned to eliminate duplicates Z: 10 2.513 1.586 0.261 0.132 0.778 0.333 CB 0.852 Z: 54 22.821 1.868 0.679 0.392 0.868 0.472 CB 1.291 54 residues pruned to eliminate duplicates Z: 9 6.010 1.553 0.327 0.654 0.750 0.750 CB 1.191 Z: 47 20.473 1.874 0.717 0.402 0.804 0.630 CB 1.293 47 residues pruned to eliminate duplicates Z: 29 15.058 1.734 0.669 0.468 0.857 0.714 CA 1.185 29 residues pruned to eliminate duplicates Z: 17 6.192 1.735 0.267 0.274 0.875 0.312 CB 1.040 17 residues pruned to eliminate duplicates Z: 23 10.817 1.779 0.700 0.299 0.818 0.545 CB 1.166 Z: 33 19.032 1.847 0.757 0.422 0.906 0.562 CA 1.242 33 residues pruned to eliminate duplicates Z: 6 2.687 1.628 0.163 0.322 0.800 0.400 CB 0.965 6 residues pruned to eliminate duplicates Z: 7 2.963 1.547 0.305 0.263 0.667 0.667 CB 1.178 Z: 7 2.940 1.164 0.614 0.382 1.000 0.667 CA 0.725 Z: 9 4.085 1.669 -0.023 0.256 0.875 0.375 CB 1.338 Z: 10 11.948 1.864 0.888 0.723 1.000 0.889 CA 0.926 10 residues pruned to eliminate duplicates Z: 8 7.148 1.401 0.748 0.692 0.857 0.857 N 1.079 Z: 13 10.821 1.766 0.677 0.486 1.000 0.583 CB 1.069 13 residues pruned to eliminate duplicates Z: 9 6.834 1.539 1.056 0.417 0.875 0.500 N 0.951 9 residues pruned to eliminate duplicates Z: 12 8.196 1.848 0.531 0.396 1.000 0.545 CA 0.975 12 residues pruned to eliminate duplicates Z: 7 6.658 1.867 0.425 0.555 0.667 0.333 CA 1.452 7 residues pruned to eliminate duplicates Z: 6 8.237 1.574 0.755 0.583 1.000 0.600 CB 1.231 Z: 23 19.525 1.827 0.810 0.446 0.955 0.727 CB 1.394 23 residues pruned to eliminate duplicates Z: 10 7.841 1.738 0.553 0.391 0.889 0.444 CA 1.222 10 residues pruned to eliminate duplicates Z: 8 7.004 1.783 0.695 0.336 1.000 0.714 CA 1.047 8 residues pruned to eliminate duplicates Z: 8 3.366 1.663 0.570 0.071 0.714 0.429 CB 1.194 8 residues pruned to eliminate duplicates Z: 41 21.555 1.933 0.661 0.398 0.925 0.600 CA 1.278 42 residues pruned to eliminate duplicates Z: 31 18.315 1.862 0.610 0.476 0.867 0.567 CB 1.319 31 residues pruned to eliminate duplicates Z: 17 10.829 1.811 0.515 0.408 0.875 0.500 CB 1.242 17 residues pruned to eliminate duplicates Z: 6 9.276 1.842 0.830 0.482 1.000 1.000 CA 1.253 6 residues pruned to eliminate duplicates Z: 47 18.692 1.901 0.565 0.331 0.848 0.478 CB 1.316 47 residues pruned to eliminate duplicates Z: 7 3.799 1.462 0.040 0.505 0.833 0.500 C 1.218 Z: 24 13.195 1.874 0.573 0.417 0.870 0.522 CA 1.170 24 residues pruned to eliminate duplicates 6 1.902 1.553 0.153 0.481 0.600 0.600 CB 0.807 ? Z: 7 2.980 1.452 0.608 0.377 0.833 0.500 CB 0.713 Z: 13 10.152 1.811 0.663 0.492 0.917 0.667 CA 1.070 13 residues pruned to eliminate duplicates Z: 11 6.146 1.686 0.618 0.343 0.900 0.700 CB 0.939 11 residues pruned to eliminate duplicates Z: 23 16.714 1.815 0.970 0.422 0.955 0.591 CB 1.132 23 residues pruned to eliminate duplicates Z: 21 12.292 1.873 0.560 0.449 0.850 0.500 CA 1.166 21 residues pruned to eliminate duplicates Z: 6 5.047 1.839 -0.003 0.710 0.800 0.600 CB 1.272 6 residues pruned to eliminate duplicates Z: 64 25.539 1.891 0.719 0.373 0.905 0.460 CA 1.254 87 residues pruned to eliminate duplicates Z: 10 9.123 1.791 0.521 0.662 1.000 0.556 CB 0.960 10 residues pruned to eliminate duplicates Z: 8 3.546 1.495 0.389 0.362 0.857 0.429 CB 0.874 Z: 40 17.076 1.806 0.653 0.388 0.872 0.513 CB 1.183 40 residues pruned to eliminate duplicates Z: 8 8.270 1.647 0.741 0.433 0.857 0.286 CA 1.363 8 residues pruned to eliminate duplicates Z: 9 7.263 1.687 0.603 0.600 0.875 0.750 CA 0.986 9 residues pruned to eliminate duplicates Z: 24 11.364 1.680 0.749 0.418 0.870 0.391 CA 1.010 24 residues pruned to eliminate duplicates Z: 10 10.172 1.714 0.642 0.591 1.000 0.667 CA 1.105 Z: 10 4.704 1.778 0.736 0.145 0.667 0.667 CB 1.181 10 residues pruned to eliminate duplicates Z: 22 15.895 1.943 0.685 0.387 0.905 0.714 CA 1.320 22 residues pruned to eliminate duplicates Z: 26 12.001 1.764 0.609 0.356 0.920 0.600 CB 1.074 26 residues pruned to eliminate duplicates Z: 6 3.339 1.382 0.509 0.544 0.800 0.400 CB 0.857 Z: 18 13.976 1.878 0.760 0.427 0.882 0.588 CA 1.254 18 residues pruned to eliminate duplicates Z: 29 18.291 1.821 0.864 0.450 0.893 0.536 CA 1.200 29 residues pruned to eliminate duplicates Z: 7 6.148 1.783 0.403 0.607 0.833 0.500 CB 1.088 7 residues pruned to eliminate duplicates Z: 10 7.384 1.673 0.665 0.335 0.889 0.556 N 1.191 10 residues pruned to eliminate duplicates Z: 8 3.392 1.512 0.283 0.588 1.000 0.571 CB 0.607 Z: 15 7.391 1.818 0.498 0.299 0.786 0.357 CB 1.155 15 residues pruned to eliminate duplicates Z: 10 7.465 1.813 0.783 0.522 0.778 0.667 CB 0.969 10 residues pruned to eliminate duplicates Z: 69 24.483 1.918 0.643 0.375 0.868 0.515 CB 1.242 69 residues pruned to eliminate duplicates Z: 12 15.880 1.816 1.118 0.563 0.909 0.818 CA 1.288 Z: 30 12.807 1.825 0.533 0.348 0.862 0.448 CB 1.163 30 residues pruned to eliminate duplicates Z: 8 3.730 1.402 0.473 0.373 0.857 0.286 N 0.912 Z: 26 16.062 1.928 0.692 0.378 0.880 0.640 CA 1.275 26 residues pruned to eliminate duplicates Z: 12 11.012 1.850 0.829 0.407 1.000 0.636 CA 1.082 12 residues pruned to eliminate duplicates 412 residues left after pruning, divided into chains as follows: A: 101 B: 78 C: 108 D: 8 E: 109 F: 8 CC for partial structure against native data = 36.06 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.504, Connect. = 0.705 for dens.mod. cycle 1 = 0.300, Contrast = 0.578, Connect. = 0.729 for dens.mod. cycle 2 = 0.300, Contrast = 0.713, Connect. = 0.763 for dens.mod. cycle 3 = 0.300, Contrast = 0.724, Connect. = 0.765 for dens.mod. cycle 4 = 0.300, Contrast = 0.736, Connect. = 0.767 for dens.mod. cycle 5 = 0.300, Contrast = 0.740, Connect. = 0.769 for dens.mod. cycle 6 = 0.300, Contrast = 0.743, Connect. = 0.771 for dens.mod. cycle 7 = 0.300, Contrast = 0.746, Connect. = 0.772 for dens.mod. cycle 8 = 0.300, Contrast = 0.747, Connect. = 0.773 for dens.mod. cycle 9 = 0.300, Contrast = 0.748, Connect. = 0.774 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2123 peaks > 0.5 sigma used to seed fragment search Space for about 624 unique residues taking solvent into account 469 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 15.874 2.067 0.667 0.456 0.917 0.667 CA 1.518 B: 19 12.683 1.857 0.574 0.460 0.889 0.611 CB 1.199 C: 32 23.317 2.147 0.634 0.440 0.935 0.548 CA 1.358 D: 21 15.727 1.985 0.713 0.356 0.900 0.450 CA 1.342 E: 7 7.811 1.841 0.705 0.656 0.667 0.667 N 1.318 F: 42 20.460 2.012 0.619 0.373 0.878 0.561 CA 1.279 18 residues pruned to eliminate duplicates G: 20 17.524 2.025 0.730 0.377 1.000 0.737 CB 1.309 16 residues pruned to eliminate duplicates H: 23 16.000 1.942 0.602 0.415 0.864 0.500 CA 1.388 I: 27 11.983 1.850 0.443 0.473 0.846 0.577 CB 1.070 24 residues pruned to eliminate duplicates J: 10 4.991 1.845 0.235 0.279 0.778 0.333 CA 1.206 K: 12 7.202 1.663 0.817 0.469 0.727 0.364 CB 1.020 L: 21 15.879 2.009 0.689 0.367 0.900 0.500 CB 1.342 M: 7 7.438 1.545 0.494 0.778 1.000 0.833 CA 1.029 N: 29 20.125 1.867 0.634 0.498 0.893 0.607 CA 1.400 17 residues pruned to eliminate duplicates O: 29 12.351 1.785 0.510 0.367 0.857 0.429 CA 1.165 12 residues pruned to eliminate duplicates P: 69 30.144 1.984 0.737 0.367 0.868 0.618 CB 1.410 10 residues pruned to eliminate duplicates Q: 27 21.214 2.117 0.584 0.494 0.962 0.462 CA 1.298 27 residues pruned to eliminate duplicates R: 24 11.871 1.927 0.455 0.320 0.826 0.609 CB 1.303 19 residues pruned to eliminate duplicates S: 107 32.493 2.036 0.513 0.363 0.877 0.557 CA 1.354 101 residues pruned to eliminate duplicates T: 33 18.064 1.983 0.615 0.479 0.844 0.594 CA 1.207 U: 22 15.835 1.815 0.579 0.500 0.857 0.762 CB 1.407 V: 40 19.561 1.963 0.490 0.405 0.923 0.538 CA 1.282 21 residues pruned to eliminate duplicates W: 31 19.022 2.023 0.566 0.437 0.933 0.533 CA 1.254 14 residues pruned to eliminate duplicates X: 39 17.548 1.965 0.550 0.385 0.868 0.500 CA 1.216 33 residues pruned to eliminate duplicates Y: 20 14.517 1.954 0.594 0.441 0.947 0.368 CA 1.199 20 residues pruned to eliminate duplicates Z: 27 9.618 1.736 0.297 0.245 0.885 0.346 CB 1.271 27 residues pruned to eliminate duplicates Z: 99 34.363 2.053 0.558 0.389 0.908 0.490 CA 1.344 99 residues pruned to eliminate duplicates Z: 57 26.083 2.093 0.518 0.375 0.911 0.554 CA 1.376 57 residues pruned to eliminate duplicates Z: 8 12.049 1.956 0.363 0.635 1.000 0.714 CA 1.505 8 residues pruned to eliminate duplicates Z: 11 9.696 1.877 0.556 0.419 1.000 0.500 CA 1.142 11 residues pruned to eliminate duplicates Z: 26 17.042 1.929 0.521 0.452 0.920 0.680 CA 1.326 25 residues pruned to eliminate duplicates Z: 27 22.211 2.075 0.719 0.522 0.923 0.731 CA 1.295 28 residues pruned to eliminate duplicates Z: 32 24.313 2.036 0.711 0.463 0.871 0.677 CA 1.495 30 residues pruned to eliminate duplicates Z: 16 9.810 1.658 0.776 0.476 0.867 0.533 CB 1.016 16 residues pruned to eliminate duplicates Z: 63 27.770 2.019 0.585 0.401 0.871 0.581 CA 1.405 64 residues pruned to eliminate duplicates Z: 24 20.599 2.030 0.832 0.446 0.870 0.478 CA 1.404 24 residues pruned to eliminate duplicates Z: 14 11.917 2.141 0.723 0.430 0.923 0.538 CA 1.043 14 residues pruned to eliminate duplicates Z: 13 13.010 2.010 0.437 0.539 1.000 0.583 CA 1.252 14 residues pruned to eliminate duplicates Z: 8 8.560 1.947 0.437 0.568 0.857 0.714 CA 1.263 8 residues pruned to eliminate duplicates Z: 13 16.246 2.012 0.601 0.584 1.000 0.750 CA 1.343 14 residues pruned to eliminate duplicates Z: 7 4.895 1.686 0.361 0.373 1.000 0.667 CB 0.997 7 residues pruned to eliminate duplicates Z: 13 12.692 2.043 0.657 0.438 0.833 0.583 CA 1.384 13 residues pruned to eliminate duplicates Z: 9 8.288 1.814 0.415 0.532 0.875 0.625 CA 1.264 8 residues pruned to eliminate duplicates Z: 25 16.567 1.911 0.638 0.447 0.917 0.542 CA 1.245 25 residues pruned to eliminate duplicates Z: 28 20.012 2.089 0.611 0.426 0.926 0.407 CA 1.335 28 residues pruned to eliminate duplicates Z: 21 14.215 1.851 0.779 0.433 0.800 0.500 CA 1.294 21 residues pruned to eliminate duplicates Z: 6 5.561 1.708 0.672 0.565 0.800 0.800 CA 1.022 Z: 10 12.255 2.007 0.494 0.373 1.000 0.444 CA 1.561 6 residues pruned to eliminate duplicates Z: 12 11.497 2.016 0.572 0.451 0.909 0.636 CA 1.265 12 residues pruned to eliminate duplicates Z: 41 23.587 1.941 0.546 0.492 0.925 0.425 CA 1.355 39 residues pruned to eliminate duplicates Z: 7 5.924 1.864 0.128 0.515 0.833 0.667 CB 1.359 7 residues pruned to eliminate duplicates Z: 69 31.964 1.985 0.848 0.397 0.853 0.662 CA 1.382 70 residues pruned to eliminate duplicates Z: 9 7.526 1.839 0.339 0.437 0.875 0.500 CA 1.318 9 residues pruned to eliminate duplicates Z: 19 13.800 1.922 0.371 0.494 0.833 0.611 CB 1.491 19 residues pruned to eliminate duplicates Z: 29 17.368 1.965 0.573 0.424 0.857 0.571 CA 1.341 29 residues pruned to eliminate duplicates Z: 38 22.451 2.086 0.549 0.418 0.919 0.541 CA 1.354 38 residues pruned to eliminate duplicates Z: 35 20.980 2.068 0.536 0.451 0.853 0.529 CB 1.396 35 residues pruned to eliminate duplicates Z: 6 10.798 1.953 0.679 0.726 1.000 0.800 CB 1.201 Z: 25 11.719 1.832 0.469 0.335 0.875 0.708 CA 1.216 Z: 44 27.599 2.071 0.686 0.484 0.907 0.651 CA 1.351 44 residues pruned to eliminate duplicates Z: 15 10.241 1.902 0.272 0.352 0.929 0.571 CA 1.430 15 residues pruned to eliminate duplicates Z: 52 27.580 2.103 0.557 0.410 0.902 0.529 CA 1.437 52 residues pruned to eliminate duplicates Z: 83 35.197 2.059 0.611 0.436 0.915 0.598 CA 1.368 79 residues pruned to eliminate duplicates Z: 6 2.855 1.541 0.096 0.324 0.800 0.400 CA 1.146 Z: 11 9.135 1.757 0.686 0.439 0.800 0.600 N 1.298 Z: 6 2.729 1.797 -0.200 0.333 0.800 0.800 CB 1.274 Z: 22 13.565 1.960 0.474 0.417 0.905 0.524 CB 1.235 22 residues pruned to eliminate duplicates Z: 8 5.667 1.665 0.481 0.489 0.857 0.571 CA 1.024 8 residues pruned to eliminate duplicates Z: 8 4.066 1.702 0.285 0.404 0.714 0.571 CA 1.088 Z: 45 25.551 2.044 0.679 0.412 0.886 0.568 CB 1.388 45 residues pruned to eliminate duplicates Z: 102 31.540 1.954 0.589 0.362 0.871 0.574 CA 1.345 109 residues pruned to eliminate duplicates Z: 37 22.803 2.017 0.733 0.463 0.889 0.500 CA 1.271 37 residues pruned to eliminate duplicates Z: 41 21.703 2.070 0.505 0.376 0.875 0.500 CA 1.437 41 residues pruned to eliminate duplicates Z: 6 2.287 1.584 -0.379 0.656 1.000 0.800 N 0.899 7 1.923 1.691 -0.141 0.705 0.833 0.500 CB 0.538 ? Z: 7 4.060 1.776 0.150 0.516 0.833 0.500 CB 0.958 7 residues pruned to eliminate duplicates Z: 10 11.001 1.961 0.447 0.557 1.000 0.778 CA 1.223 10 residues pruned to eliminate duplicates Z: 23 19.100 2.085 0.610 0.457 0.909 0.636 CA 1.395 23 residues pruned to eliminate duplicates Z: 40 20.599 1.989 0.604 0.388 0.846 0.590 CA 1.375 46 residues pruned to eliminate duplicates Z: 7 4.358 1.785 0.231 0.663 0.833 0.500 CB 0.836 7 residues pruned to eliminate duplicates Z: 31 20.484 2.020 0.784 0.386 0.900 0.700 CA 1.301 31 residues pruned to eliminate duplicates Z: 9 14.761 1.979 1.150 0.674 0.875 0.875 CA 1.194 9 residues pruned to eliminate duplicates Z: 72 31.920 2.086 0.565 0.437 0.915 0.634 CA 1.353 72 residues pruned to eliminate duplicates Z: 10 5.096 1.704 0.073 0.368 1.000 0.778 CB 1.070 Z: 39 24.438 2.045 0.611 0.406 0.921 0.553 CA 1.442 39 residues pruned to eliminate duplicates Z: 34 11.732 1.772 0.485 0.278 0.818 0.455 CA 1.220 27 residues pruned to eliminate duplicates Z: 10 9.585 1.876 0.619 0.391 0.889 0.778 CB 1.329 10 residues pruned to eliminate duplicates Z: 43 20.101 1.927 0.688 0.339 0.881 0.405 CA 1.290 39 residues pruned to eliminate duplicates Z: 9 11.943 1.904 0.980 0.596 0.750 0.375 CB 1.363 9 residues pruned to eliminate duplicates Z: 38 17.125 1.900 0.557 0.350 0.865 0.486 CB 1.295 38 residues pruned to eliminate duplicates Z: 7 6.320 1.734 0.495 0.521 0.833 0.667 CA 1.170 7 residues pruned to eliminate duplicates Z: 14 7.219 1.906 0.394 0.333 0.769 0.538 CA 1.176 14 residues pruned to eliminate duplicates Z: 26 15.177 1.890 0.559 0.392 0.840 0.520 CA 1.375 26 residues pruned to eliminate duplicates Z: 37 19.604 1.969 0.513 0.398 0.917 0.556 CA 1.333 37 residues pruned to eliminate duplicates Z: 30 20.231 1.926 0.615 0.459 0.966 0.552 CA 1.304 30 residues pruned to eliminate duplicates Z: 87 34.902 2.075 0.570 0.403 0.895 0.547 CA 1.429 87 residues pruned to eliminate duplicates Z: 32 15.768 1.878 0.637 0.412 0.806 0.548 CA 1.253 32 residues pruned to eliminate duplicates Z: 38 18.214 1.987 0.523 0.422 0.892 0.568 CA 1.204 48 residues pruned to eliminate duplicates Z: 26 14.497 1.873 0.703 0.330 0.800 0.520 CA 1.369 26 residues pruned to eliminate duplicates Z: 18 16.588 1.979 0.608 0.500 0.824 0.706 CA 1.536 18 residues pruned to eliminate duplicates Z: 56 25.605 1.970 0.586 0.415 0.873 0.636 CA 1.384 56 residues pruned to eliminate duplicates Z: 8 5.090 1.636 0.094 0.393 1.000 0.714 CB 1.204 8 residues pruned to eliminate duplicates Z: 39 18.571 1.932 0.673 0.452 0.868 0.500 CA 1.128 39 residues pruned to eliminate duplicates Z: 16 10.031 1.854 0.481 0.433 0.800 0.600 CA 1.264 16 residues pruned to eliminate duplicates Z: 23 16.053 1.969 0.620 0.353 0.909 0.636 CB 1.384 23 residues pruned to eliminate duplicates Z: 11 7.306 1.768 0.691 0.275 0.900 0.600 CB 1.108 11 residues pruned to eliminate duplicates Z: 37 24.713 2.142 0.565 0.435 0.944 0.611 CA 1.391 37 residues pruned to eliminate duplicates Z: 48 20.194 2.008 0.569 0.335 0.894 0.532 CA 1.253 48 residues pruned to eliminate duplicates Z: 20 9.223 1.915 0.506 0.397 0.842 0.526 CA 0.971 20 residues pruned to eliminate duplicates Z: 34 25.282 2.007 0.726 0.457 0.909 0.576 CA 1.460 34 residues pruned to eliminate duplicates Z: 59 22.053 2.023 0.426 0.376 0.862 0.517 CA 1.329 59 residues pruned to eliminate duplicates Z: 37 20.638 1.943 0.864 0.458 0.861 0.611 CA 1.151 37 residues pruned to eliminate duplicates Z: 41 16.727 1.881 0.725 0.299 0.800 0.500 CA 1.275 41 residues pruned to eliminate duplicates Z: 7 6.494 1.686 0.184 0.639 1.000 0.833 CA 1.167 7 residues pruned to eliminate duplicates Z: 16 16.337 2.020 0.902 0.553 0.867 0.533 CA 1.202 16 residues pruned to eliminate duplicates Z: 8 7.773 1.767 0.375 0.548 0.857 0.571 CA 1.345 8 residues pruned to eliminate duplicates Z: 44 16.180 1.846 0.390 0.369 0.930 0.558 CA 1.189 44 residues pruned to eliminate duplicates Z: 36 14.768 1.968 0.517 0.381 0.857 0.514 CA 1.108 36 residues pruned to eliminate duplicates Z: 18 16.322 2.058 0.648 0.444 1.000 0.706 CA 1.237 18 residues pruned to eliminate duplicates Z: 17 11.072 2.005 0.239 0.444 0.875 0.500 CB 1.349 17 residues pruned to eliminate duplicates Z: 23 13.130 1.951 0.761 0.353 0.727 0.545 CB 1.314 23 residues pruned to eliminate duplicates Z: 17 10.793 1.929 0.331 0.400 0.875 0.562 CB 1.335 17 residues pruned to eliminate duplicates Z: 79 29.691 1.960 0.784 0.371 0.846 0.577 CA 1.304 81 residues pruned to eliminate duplicates Z: 42 22.329 1.953 0.782 0.377 0.854 0.585 CA 1.339 42 residues pruned to eliminate duplicates Z: 10 13.386 1.766 0.692 0.591 1.000 0.667 CA 1.369 10 residues pruned to eliminate duplicates Z: 7 4.224 1.579 0.187 0.454 1.000 0.833 CA 0.964 7 residues pruned to eliminate duplicates Z: 11 4.203 1.600 0.047 0.438 0.900 0.700 CB 0.940 Z: 7 4.312 1.466 0.684 0.387 0.667 0.333 CB 1.205 Z: 31 20.047 2.107 0.531 0.400 0.900 0.533 CA 1.401 31 residues pruned to eliminate duplicates Z: 11 5.180 1.570 0.610 0.313 0.700 0.600 CA 1.139 Z: 7 7.831 1.878 0.065 0.671 1.000 0.667 CA 1.364 7 residues pruned to eliminate duplicates Z: 59 23.995 2.009 0.487 0.395 0.897 0.534 CA 1.316 59 residues pruned to eliminate duplicates Z: 22 10.941 1.831 0.489 0.419 0.810 0.524 CB 1.177 22 residues pruned to eliminate duplicates Z: 20 10.636 1.855 0.465 0.386 0.789 0.421 CA 1.284 20 residues pruned to eliminate duplicates Z: 8 4.245 1.667 0.048 0.500 0.857 0.571 CA 1.071 8 residues pruned to eliminate duplicates Z: 40 18.660 1.867 0.611 0.431 0.897 0.513 CB 1.189 40 residues pruned to eliminate duplicates Z: 34 21.419 2.017 0.758 0.393 0.879 0.545 CA 1.339 34 residues pruned to eliminate duplicates Z: 23 14.439 1.773 0.675 0.425 0.864 0.636 CA 1.298 15 residues pruned to eliminate duplicates Z: 72 32.137 2.117 0.580 0.395 0.915 0.563 CA 1.392 72 residues pruned to eliminate duplicates Z: 16 11.909 2.077 0.351 0.436 0.933 0.733 CA 1.254 16 residues pruned to eliminate duplicates Z: 19 13.407 1.779 0.771 0.433 0.889 0.556 CA 1.209 19 residues pruned to eliminate duplicates Z: 18 8.353 1.818 0.613 0.300 0.706 0.353 CB 1.223 16 residues pruned to eliminate duplicates Z: 8 4.849 1.563 0.102 0.504 1.000 0.571 CB 1.060 Z: 10 10.714 1.919 0.523 0.405 1.000 0.778 CA 1.349 10 residues pruned to eliminate duplicates Z: 7 6.444 1.614 0.687 0.369 0.833 0.667 CA 1.334 7 residues pruned to eliminate duplicates Z: 37 15.325 1.918 0.448 0.377 0.889 0.528 CA 1.179 37 residues pruned to eliminate duplicates Z: 29 13.540 2.029 0.486 0.292 0.821 0.429 CA 1.304 29 residues pruned to eliminate duplicates Z: 25 17.246 1.895 0.643 0.408 0.875 0.542 CA 1.423 25 residues pruned to eliminate duplicates Z: 7 9.335 1.926 0.917 0.586 0.833 0.667 CB 1.141 7 residues pruned to eliminate duplicates Z: 10 6.541 1.771 0.680 0.529 0.667 0.556 CA 1.067 10 residues pruned to eliminate duplicates Z: 24 20.211 1.963 0.897 0.380 0.913 0.609 CA 1.408 24 residues pruned to eliminate duplicates Z: 46 14.676 1.809 0.448 0.353 0.867 0.400 CA 1.129 46 residues pruned to eliminate duplicates Z: 10 12.809 2.017 0.460 0.549 1.000 0.556 CA 1.381 10 residues pruned to eliminate duplicates Z: 12 14.569 1.860 0.830 0.566 0.909 0.727 CA 1.332 12 residues pruned to eliminate duplicates Z: 25 12.449 1.886 0.679 0.376 0.792 0.500 CA 1.157 25 residues pruned to eliminate duplicates Z: 42 20.844 1.958 0.499 0.468 0.927 0.561 CA 1.236 42 residues pruned to eliminate duplicates Z: 14 7.239 1.719 0.453 0.393 0.923 0.615 CB 0.975 14 residues pruned to eliminate duplicates Z: 7 10.840 1.981 0.698 0.516 0.833 0.667 N 1.554 7 residues pruned to eliminate duplicates Z: 36 22.159 2.005 0.644 0.451 0.914 0.657 CA 1.307 36 residues pruned to eliminate duplicates Z: 10 5.700 1.731 0.347 0.442 0.889 0.667 CB 0.972 Z: 60 21.235 1.931 0.534 0.384 0.847 0.475 CA 1.246 60 residues pruned to eliminate duplicates Z: 9 4.625 1.645 0.354 0.414 0.750 0.500 CA 1.071 9 residues pruned to eliminate duplicates Z: 16 11.610 1.905 0.660 0.324 0.933 0.333 CA 1.232 16 residues pruned to eliminate duplicates Z: 10 6.077 1.964 0.010 0.455 0.778 0.444 CB 1.375 10 residues pruned to eliminate duplicates Z: 7 2.707 1.496 0.437 0.260 0.667 0.500 CB 1.015 Z: 35 18.903 1.961 0.607 0.380 0.971 0.382 CA 1.204 35 residues pruned to eliminate duplicates 6 1.222 1.527 0.084 0.224 0.600 0.400 N 0.760 ? Z: 12 4.942 1.480 0.453 0.303 1.000 0.727 CB 0.862 Z: 8 5.616 1.510 0.522 0.466 0.857 0.714 CA 1.115 8 residues pruned to eliminate duplicates Z: 32 20.331 1.947 0.726 0.449 0.871 0.613 CA 1.314 32 residues pruned to eliminate duplicates Z: 21 13.589 1.898 0.655 0.412 0.750 0.600 CB 1.415 21 residues pruned to eliminate duplicates Z: 22 13.898 2.046 0.515 0.385 0.857 0.476 CA 1.289 22 residues pruned to eliminate duplicates Z: 54 24.030 1.960 0.623 0.364 0.887 0.528 CA 1.354 54 residues pruned to eliminate duplicates Z: 38 20.869 1.966 0.639 0.432 0.838 0.595 CA 1.364 38 residues pruned to eliminate duplicates Z: 18 19.592 2.039 0.848 0.481 0.941 0.765 CA 1.366 18 residues pruned to eliminate duplicates Z: 6 5.442 1.541 1.151 0.604 0.800 0.600 N 0.831 Z: 11 9.428 1.585 1.007 0.413 1.000 0.700 CA 1.026 11 residues pruned to eliminate duplicates Z: 55 24.340 1.982 0.832 0.409 0.815 0.481 CA 1.232 55 residues pruned to eliminate duplicates Z: 34 20.675 1.870 0.696 0.419 0.848 0.455 CB 1.456 34 residues pruned to eliminate duplicates Z: 6 3.060 1.328 0.593 0.679 1.000 0.600 CA 0.548 6 residues pruned to eliminate duplicates 7 1.981 1.731 -0.125 0.542 0.833 0.500 CB 0.616 ? Z: 34 21.914 1.985 0.668 0.416 0.879 0.606 CA 1.431 34 residues pruned to eliminate duplicates Z: 8 6.431 1.797 0.465 0.495 1.000 0.714 CB 0.928 8 residues pruned to eliminate duplicates Z: 7 10.068 1.653 0.736 0.712 1.000 0.667 CB 1.183 Z: 6 3.332 1.565 0.089 0.727 1.000 0.800 N 0.713 Z: 25 14.971 1.975 0.564 0.401 0.917 0.458 CA 1.198 25 residues pruned to eliminate duplicates Z: 25 13.967 1.842 0.587 0.373 0.792 0.375 CB 1.410 27 residues pruned to eliminate duplicates Z: 24 17.729 2.049 0.636 0.463 0.870 0.565 CA 1.317 24 residues pruned to eliminate duplicates Z: 11 6.110 1.687 0.014 0.519 0.900 0.600 CB 1.232 Z: 6 2.429 1.749 -0.339 0.749 1.000 0.800 CB 0.752 Z: 27 16.480 1.921 0.600 0.341 0.962 0.500 CA 1.301 27 residues pruned to eliminate duplicates 7 1.900 1.333 0.063 0.503 0.833 0.833 CB 0.655 ? Z: 9 10.395 1.973 0.499 0.576 1.000 0.500 CA 1.155 9 residues pruned to eliminate duplicates Z: 26 17.626 1.936 0.842 0.451 0.840 0.440 CB 1.237 26 residues pruned to eliminate duplicates Z: 40 27.143 2.019 0.755 0.505 0.897 0.667 CA 1.360 41 residues pruned to eliminate duplicates Z: 15 13.003 2.004 0.658 0.357 0.929 0.500 CB 1.315 15 residues pruned to eliminate duplicates Z: 22 16.544 2.042 0.529 0.453 1.000 0.381 CA 1.214 22 residues pruned to eliminate duplicates Z: 38 19.049 2.012 0.532 0.439 0.838 0.514 CA 1.291 38 residues pruned to eliminate duplicates Z: 8 6.627 1.886 0.230 0.535 0.714 0.714 CB 1.461 8 residues pruned to eliminate duplicates Z: 38 19.600 1.927 0.562 0.429 0.892 0.649 CB 1.292 48 residues pruned to eliminate duplicates Z: 26 17.121 1.877 0.660 0.389 0.920 0.560 CB 1.344 26 residues pruned to eliminate duplicates Z: 10 8.806 1.810 0.484 0.508 0.889 0.556 CB 1.219 10 residues pruned to eliminate duplicates Z: 15 7.073 1.573 0.454 0.304 0.857 0.500 CB 1.199 15 residues pruned to eliminate duplicates Z: 21 14.708 1.943 0.630 0.405 0.900 0.600 CA 1.275 21 residues pruned to eliminate duplicates Z: 12 3.567 1.308 0.103 0.487 0.909 0.545 CB 0.830 Z: 6 4.685 1.517 0.441 0.832 1.000 1.000 CA 0.719 6 residues pruned to eliminate duplicates Z: 36 21.104 2.044 0.838 0.366 0.771 0.543 CA 1.421 36 residues pruned to eliminate duplicates Z: 8 3.731 1.811 0.066 0.480 0.714 0.571 CB 1.043 Z: 11 3.545 1.526 0.677 0.208 0.600 0.200 N 1.031 Z: 9 4.973 1.663 0.791 0.288 0.750 0.625 CA 0.999 7 residues pruned to eliminate duplicates Z: 20 10.934 1.712 0.551 0.552 0.895 0.474 CB 1.003 20 residues pruned to eliminate duplicates Z: 7 5.835 1.508 0.953 0.550 0.667 0.667 N 1.156 7 residues pruned to eliminate duplicates Z: 24 18.350 1.977 0.724 0.476 0.870 0.565 CA 1.323 24 residues pruned to eliminate duplicates Z: 61 24.183 1.958 0.515 0.399 0.850 0.517 CA 1.378 61 residues pruned to eliminate duplicates Z: 16 10.226 1.851 0.789 0.354 0.733 0.467 CA 1.274 16 residues pruned to eliminate duplicates Z: 14 10.308 1.736 0.374 0.490 1.000 0.462 CB 1.211 14 residues pruned to eliminate duplicates Z: 67 24.143 2.006 0.504 0.328 0.879 0.576 CA 1.354 67 residues pruned to eliminate duplicates Z: 9 7.229 1.833 0.545 0.360 0.875 0.625 CA 1.199 9 residues pruned to eliminate duplicates Z: 9 3.766 1.475 0.369 0.546 0.875 0.625 CA 0.720 7 residues pruned to eliminate duplicates Z: 11 7.477 1.661 0.210 0.591 0.900 0.600 CB 1.198 10 residues pruned to eliminate duplicates Z: 39 21.235 1.944 0.732 0.405 0.868 0.526 CA 1.302 39 residues pruned to eliminate duplicates Z: 11 12.713 1.818 0.903 0.499 1.000 0.800 CB 1.162 11 residues pruned to eliminate duplicates Z: 10 13.985 1.909 0.732 0.586 1.000 0.667 CB 1.299 9 residues pruned to eliminate duplicates Z: 31 18.339 2.067 0.707 0.297 0.867 0.600 CA 1.373 31 residues pruned to eliminate duplicates Z: 19 10.486 1.840 0.460 0.410 0.833 0.556 CB 1.214 19 residues pruned to eliminate duplicates 6 0.763 1.199 1.200 0.782 1.000 0.800 CB 0.101 ? Z: 44 24.379 2.032 0.652 0.416 0.860 0.512 CA 1.406 44 residues pruned to eliminate duplicates Z: 6 3.945 1.544 0.345 0.457 1.000 0.400 CA 0.887 Z: 26 16.582 1.938 0.795 0.376 0.920 0.520 CA 1.183 17 residues pruned to eliminate duplicates Z: 9 5.400 1.562 0.529 0.404 0.750 0.500 CA 1.179 9 residues pruned to eliminate duplicates Z: 7 4.190 1.658 0.462 0.240 0.833 0.333 CB 1.144 7 residues pruned to eliminate duplicates Z: 7 4.680 1.571 0.400 0.446 0.833 0.500 CA 1.101 Z: 41 29.257 2.110 0.744 0.461 0.925 0.550 CA 1.414 41 residues pruned to eliminate duplicates Z: 6 2.538 1.637 -0.100 0.589 1.000 0.400 CB 0.707 Z: 8 8.322 1.925 0.342 0.632 0.857 0.714 CB 1.255 8 residues pruned to eliminate duplicates Z: 10 5.703 1.983 -0.039 0.308 1.000 0.444 CB 1.234 10 residues pruned to eliminate duplicates Z: 16 12.502 1.987 0.679 0.433 0.733 0.400 CA 1.414 16 residues pruned to eliminate duplicates Z: 6 2.078 1.528 0.396 0.451 0.800 0.400 CB 0.573 Z: 27 16.131 2.032 0.588 0.353 0.808 0.577 CA 1.423 27 residues pruned to eliminate duplicates Z: 35 20.848 1.968 0.645 0.418 0.882 0.529 CA 1.362 35 residues pruned to eliminate duplicates Z: 64 20.851 1.925 0.441 0.331 0.841 0.460 CA 1.354 64 residues pruned to eliminate duplicates Z: 13 10.752 1.830 0.526 0.427 1.000 0.750 CA 1.200 12 residues pruned to eliminate duplicates Z: 6 2.840 1.669 -0.016 0.659 0.800 0.800 CB 0.834 Z: 6 3.971 1.516 0.381 0.636 1.000 0.800 O 0.747 Z: 18 15.710 1.922 0.681 0.381 1.000 0.647 CA 1.338 18 residues pruned to eliminate duplicates Z: 15 7.879 1.737 0.232 0.519 0.929 0.714 CB 1.040 15 residues pruned to eliminate duplicates Z: 11 7.210 1.694 0.457 0.385 0.900 0.800 CA 1.160 11 residues pruned to eliminate duplicates Z: 31 19.484 1.988 0.647 0.401 0.967 0.400 CA 1.248 31 residues pruned to eliminate duplicates Z: 11 3.614 1.563 0.134 0.230 0.700 0.400 CA 1.262 11 residues pruned to eliminate duplicates Z: 41 24.408 1.954 0.658 0.473 0.875 0.475 CB 1.399 41 residues pruned to eliminate duplicates Z: 11 7.287 1.766 0.622 0.364 0.800 0.400 CB 1.164 11 residues pruned to eliminate duplicates Z: 10 10.840 1.773 0.498 0.521 1.000 0.556 CA 1.332 10 residues pruned to eliminate duplicates Z: 9 3.877 1.545 0.268 0.320 0.750 0.375 CB 1.137 9 residues pruned to eliminate duplicates Z: 73 30.158 2.074 0.606 0.392 0.875 0.500 CA 1.367 41 residues pruned to eliminate duplicates Z: 21 14.713 2.074 0.537 0.360 0.900 0.500 CA 1.333 21 residues pruned to eliminate duplicates Z: 7 13.364 2.055 0.827 0.716 1.000 0.833 CA 1.195 7 residues pruned to eliminate duplicates Z: 7 11.841 1.743 0.718 0.785 0.833 0.833 CA 1.507 9 residues pruned to eliminate duplicates Z: 7 3.182 1.416 0.253 0.371 1.000 1.000 CA 0.841 Z: 13 11.890 1.898 0.484 0.425 0.917 0.500 CA 1.438 13 residues pruned to eliminate duplicates Z: 6 3.151 1.637 0.173 0.424 0.800 0.400 CA 0.993 Z: 8 6.414 1.773 0.449 0.330 0.857 0.571 CB 1.326 8 residues pruned to eliminate duplicates Z: 17 11.667 1.936 0.518 0.401 0.812 0.625 CA 1.356 17 residues pruned to eliminate duplicates Z: 26 15.846 1.882 0.673 0.468 0.920 0.640 CA 1.130 28 residues pruned to eliminate duplicates Z: 6 11.448 1.923 0.724 0.680 1.000 0.800 CA 1.308 Z: 8 4.994 1.624 0.565 0.595 0.714 0.714 CB 0.950 Z: 13 14.638 1.922 0.753 0.475 1.000 0.750 CA 1.287 12 residues pruned to eliminate duplicates Z: 42 16.084 1.933 0.590 0.356 0.829 0.439 CA 1.151 42 residues pruned to eliminate duplicates Z: 14 16.440 2.186 0.437 0.522 1.000 0.615 CA 1.421 14 residues pruned to eliminate duplicates Z: 9 6.821 1.787 0.292 0.526 1.000 0.625 CB 1.018 10 residues pruned to eliminate duplicates Z: 11 5.665 1.706 0.207 0.434 0.800 0.700 CA 1.164 11 residues pruned to eliminate duplicates Z: 52 26.129 1.972 0.634 0.402 0.922 0.569 CA 1.365 52 residues pruned to eliminate duplicates Z: 7 4.079 1.569 0.448 0.338 0.833 0.500 CA 1.049 7 residues pruned to eliminate duplicates 8 1.852 1.466 -0.002 0.257 0.714 0.571 CA 0.885 ? Z: 11 7.806 1.694 0.368 0.489 0.900 0.700 CB 1.197 6 residues pruned to eliminate duplicates Z: 10 9.152 1.931 0.482 0.488 1.000 0.667 CA 1.079 10 residues pruned to eliminate duplicates Z: 63 21.098 1.859 0.495 0.327 0.903 0.548 CB 1.291 103 residues pruned to eliminate duplicates Z: 7 7.417 1.649 0.610 0.628 1.000 0.833 CA 1.011 7 residues pruned to eliminate duplicates Z: 20 12.585 1.861 0.514 0.430 0.842 0.684 CA 1.309 20 residues pruned to eliminate duplicates Z: 35 12.934 1.769 0.514 0.399 0.824 0.500 CA 1.119 35 residues pruned to eliminate duplicates Z: 25 10.776 1.944 0.297 0.285 0.833 0.583 CB 1.333 25 residues pruned to eliminate duplicates Z: 56 28.117 2.048 0.624 0.389 0.909 0.545 CA 1.411 56 residues pruned to eliminate duplicates Z: 9 6.062 1.694 0.296 0.584 1.000 0.375 CB 0.901 9 residues pruned to eliminate duplicates Z: 42 16.516 1.875 0.474 0.346 0.854 0.610 CA 1.293 42 residues pruned to eliminate duplicates Z: 9 3.910 1.953 0.428 0.271 0.875 0.375 CA 0.734 9 residues pruned to eliminate duplicates Z: 8 2.824 1.301 0.665 0.247 0.857 0.571 CB 0.769 Z: 41 20.599 1.939 0.543 0.427 0.925 0.575 CA 1.269 41 residues pruned to eliminate duplicates Z: 31 16.789 1.832 0.511 0.395 1.000 0.567 CB 1.237 31 residues pruned to eliminate duplicates Z: 10 7.253 1.812 0.345 0.429 0.889 0.667 CA 1.201 10 residues pruned to eliminate duplicates Z: 25 13.176 1.917 0.622 0.353 0.833 0.417 CA 1.218 25 residues pruned to eliminate duplicates Z: 8 6.810 1.750 0.519 0.341 0.857 0.714 CB 1.344 8 residues pruned to eliminate duplicates Z: 22 14.028 1.949 0.622 0.432 0.952 0.714 CA 1.091 22 residues pruned to eliminate duplicates Z: 7 3.521 1.343 0.936 0.458 0.667 0.333 N 0.866 Z: 7 2.610 1.473 0.141 0.329 0.667 0.500 C 1.147 Z: 19 14.275 1.857 0.528 0.442 0.944 0.611 CA 1.334 19 residues pruned to eliminate duplicates Z: 10 3.095 1.635 0.164 0.353 0.778 0.556 CB 0.817 Using tripeptides from previous cycle as seeds Z: 63 27.367 1.955 0.592 0.370 0.919 0.532 CA 1.396 63 residues pruned to eliminate duplicates Z: 12 7.282 1.807 0.330 0.302 0.909 0.636 CB 1.254 12 residues pruned to eliminate duplicates Z: 25 12.579 1.862 0.449 0.322 0.875 0.583 CA 1.322 25 residues pruned to eliminate duplicates Z: 11 6.793 1.802 0.691 0.201 0.800 0.400 CB 1.257 11 residues pruned to eliminate duplicates Z: 42 19.187 1.871 0.628 0.324 0.902 0.537 CA 1.324 42 residues pruned to eliminate duplicates Z: 54 18.444 1.906 0.420 0.370 0.849 0.453 CB 1.268 54 residues pruned to eliminate duplicates Z: 25 11.362 1.833 0.522 0.376 0.750 0.542 CA 1.265 25 residues pruned to eliminate duplicates Z: 23 12.835 1.903 0.622 0.305 0.818 0.591 CA 1.345 23 residues pruned to eliminate duplicates Z: 26 14.749 1.854 0.596 0.352 0.920 0.520 CB 1.273 26 residues pruned to eliminate duplicates Z: 25 15.618 1.867 0.590 0.337 1.000 0.583 CA 1.283 25 residues pruned to eliminate duplicates Z: 41 16.491 1.888 0.471 0.392 0.825 0.450 CA 1.276 41 residues pruned to eliminate duplicates Z: 32 14.058 1.853 0.447 0.290 0.903 0.613 CB 1.320 32 residues pruned to eliminate duplicates Z: 35 17.553 1.974 0.492 0.347 0.912 0.500 CA 1.324 35 residues pruned to eliminate duplicates Z: 59 21.289 1.937 0.551 0.307 0.828 0.517 CA 1.393 59 residues pruned to eliminate duplicates Z: 16 10.095 1.905 0.368 0.337 1.000 0.667 CA 1.195 16 residues pruned to eliminate duplicates Z: 13 8.855 1.939 0.507 0.385 0.917 0.500 CA 1.079 13 residues pruned to eliminate duplicates Z: 26 14.004 1.886 0.512 0.288 1.000 0.600 CB 1.246 26 residues pruned to eliminate duplicates Z: 16 12.128 1.873 0.473 0.408 1.000 0.600 CA 1.250 16 residues pruned to eliminate duplicates Z: 7 3.777 1.703 -0.041 0.490 1.000 0.500 CA 0.953 7 residues pruned to eliminate duplicates Z: 42 21.571 1.951 0.508 0.434 0.854 0.634 CA 1.436 42 residues pruned to eliminate duplicates Z: 24 16.880 1.969 0.545 0.426 0.957 0.565 CA 1.307 24 residues pruned to eliminate duplicates Z: 25 14.166 1.900 0.448 0.410 0.875 0.667 CA 1.320 25 residues pruned to eliminate duplicates Z: 54 25.268 1.970 0.591 0.408 0.887 0.566 CA 1.376 54 residues pruned to eliminate duplicates Z: 31 15.434 1.933 0.418 0.360 0.867 0.500 CA 1.380 31 residues pruned to eliminate duplicates Z: 42 16.464 1.888 0.508 0.314 0.829 0.537 CB 1.337 42 residues pruned to eliminate duplicates Z: 22 12.663 1.985 0.520 0.348 0.762 0.429 CB 1.417 22 residues pruned to eliminate duplicates Z: 18 14.584 2.023 0.681 0.424 0.882 0.471 CB 1.276 18 residues pruned to eliminate duplicates Z: 37 19.618 1.950 0.556 0.370 0.917 0.639 CA 1.351 37 residues pruned to eliminate duplicates Z: 28 17.528 1.954 0.602 0.395 0.852 0.481 CB 1.414 28 residues pruned to eliminate duplicates Z: 31 16.573 1.897 0.512 0.362 0.867 0.533 CB 1.413 31 residues pruned to eliminate duplicates Z: 24 14.083 1.878 0.643 0.377 0.826 0.391 CB 1.313 24 residues pruned to eliminate duplicates Z: 29 17.069 1.968 0.455 0.440 0.821 0.536 CB 1.460 29 residues pruned to eliminate duplicates Z: 17 9.478 1.920 0.348 0.374 0.812 0.562 CB 1.289 17 residues pruned to eliminate duplicates Z: 42 19.949 1.927 0.591 0.395 0.829 0.512 CA 1.370 42 residues pruned to eliminate duplicates Z: 41 20.994 1.973 0.668 0.375 0.850 0.500 CA 1.356 41 residues pruned to eliminate duplicates Z: 28 14.190 1.932 0.522 0.301 0.778 0.556 CB 1.491 28 residues pruned to eliminate duplicates Z: 30 18.411 1.939 0.532 0.418 0.931 0.517 CA 1.347 30 residues pruned to eliminate duplicates Z: 48 23.757 2.011 0.635 0.414 0.830 0.532 CA 1.390 48 residues pruned to eliminate duplicates Z: 28 19.360 2.001 0.756 0.365 0.889 0.556 CA 1.380 28 residues pruned to eliminate duplicates Z: 24 13.806 1.965 0.352 0.390 0.826 0.609 CB 1.473 24 residues pruned to eliminate duplicates Z: 23 14.032 1.949 0.585 0.402 0.773 0.591 CB 1.389 23 residues pruned to eliminate duplicates Z: 41 23.862 1.973 0.765 0.393 0.900 0.575 CA 1.349 41 residues pruned to eliminate duplicates Z: 14 9.282 1.763 0.360 0.403 0.846 0.462 CB 1.405 14 residues pruned to eliminate duplicates Z: 49 25.356 1.970 0.722 0.402 0.854 0.562 CA 1.399 49 residues pruned to eliminate duplicates Z: 27 14.824 2.001 0.542 0.388 0.769 0.538 CA 1.380 27 residues pruned to eliminate duplicates Z: 18 14.410 1.947 0.866 0.434 0.824 0.529 CA 1.251 18 residues pruned to eliminate duplicates Z: 25 17.343 1.898 0.546 0.394 0.958 0.583 CA 1.408 25 residues pruned to eliminate duplicates Z: 30 21.597 1.954 0.751 0.420 0.897 0.552 CA 1.422 30 residues pruned to eliminate duplicates Z: 28 19.872 1.990 0.671 0.425 0.852 0.556 CA 1.459 28 residues pruned to eliminate duplicates Z: 23 14.871 1.997 0.454 0.420 0.864 0.500 CA 1.375 23 residues pruned to eliminate duplicates Z: 41 27.292 2.006 0.880 0.435 0.850 0.600 CA 1.441 41 residues pruned to eliminate duplicates Z: 29 23.583 1.956 0.820 0.476 0.893 0.500 CA 1.436 29 residues pruned to eliminate duplicates Z: 39 20.720 1.952 0.685 0.428 0.842 0.579 CA 1.307 39 residues pruned to eliminate duplicates Z: 24 17.251 1.912 0.741 0.383 0.870 0.565 CA 1.407 24 residues pruned to eliminate duplicates Z: 30 24.334 1.992 0.819 0.451 0.897 0.586 CA 1.463 30 residues pruned to eliminate duplicates Z: 25 18.683 1.927 0.773 0.382 0.875 0.625 CA 1.447 25 residues pruned to eliminate duplicates Z: 42 24.413 1.933 0.697 0.417 0.878 0.537 CA 1.444 42 residues pruned to eliminate duplicates Z: 39 24.445 1.987 0.810 0.448 0.868 0.632 CA 1.338 39 residues pruned to eliminate duplicates Z: 30 19.584 1.969 0.717 0.405 0.793 0.517 CA 1.498 30 residues pruned to eliminate duplicates Z: 72 24.625 1.941 0.546 0.366 0.859 0.535 CA 1.309 72 residues pruned to eliminate duplicates Z: 40 18.387 1.952 0.601 0.347 0.897 0.513 CA 1.240 40 residues pruned to eliminate duplicates Z: 44 18.988 1.844 0.569 0.382 0.884 0.488 CA 1.285 44 residues pruned to eliminate duplicates Z: 59 25.300 1.963 0.729 0.395 0.897 0.586 CA 1.219 59 residues pruned to eliminate duplicates Z: 32 20.578 1.946 0.625 0.446 0.903 0.484 CA 1.367 32 residues pruned to eliminate duplicates Z: 48 22.502 1.985 0.504 0.426 0.851 0.553 CA 1.395 48 residues pruned to eliminate duplicates Z: 32 18.278 2.044 0.666 0.426 0.839 0.452 CA 1.241 32 residues pruned to eliminate duplicates Z: 59 28.036 2.001 0.718 0.432 0.879 0.517 CA 1.307 59 residues pruned to eliminate duplicates Z: 55 22.434 1.883 0.516 0.371 0.963 0.519 CA 1.274 42 residues pruned to eliminate duplicates Z: 6 5.310 1.918 0.699 0.260 0.600 0.400 CA 1.598 6 residues pruned to eliminate duplicates Z: 42 19.654 1.947 0.448 0.347 0.951 0.537 CA 1.351 42 residues pruned to eliminate duplicates Z: 43 22.714 1.999 0.655 0.420 0.881 0.571 CA 1.307 43 residues pruned to eliminate duplicates Z: 50 24.676 1.944 0.758 0.404 0.959 0.571 CA 1.190 50 residues pruned to eliminate duplicates Z: 28 15.892 1.987 0.656 0.448 0.852 0.481 CA 1.151 28 residues pruned to eliminate duplicates Z: 42 22.714 1.999 0.670 0.372 0.878 0.634 CA 1.388 42 residues pruned to eliminate duplicates Z: 35 23.056 2.078 0.659 0.412 0.941 0.588 CA 1.336 35 residues pruned to eliminate duplicates Z: 36 20.743 2.010 0.608 0.450 0.857 0.600 CA 1.333 36 residues pruned to eliminate duplicates Z: 20 11.960 1.823 0.690 0.318 0.947 0.368 CA 1.149 20 residues pruned to eliminate duplicates Z: 37 21.841 1.998 0.692 0.429 0.917 0.611 CA 1.264 37 residues pruned to eliminate duplicates Z: 21 12.550 1.946 0.641 0.410 0.950 0.600 CA 1.016 21 residues pruned to eliminate duplicates Z: 34 19.509 2.007 0.641 0.430 0.879 0.515 CA 1.263 34 residues pruned to eliminate duplicates Z: 38 19.552 1.961 0.556 0.420 0.946 0.541 CA 1.210 38 residues pruned to eliminate duplicates Z: 38 19.260 1.989 0.711 0.423 0.865 0.541 CA 1.165 38 residues pruned to eliminate duplicates Z: 35 22.508 2.015 0.745 0.499 0.882 0.529 CA 1.245 35 residues pruned to eliminate duplicates Z: 24 14.918 1.873 0.680 0.384 0.913 0.652 CA 1.225 24 residues pruned to eliminate duplicates Z: 36 20.413 1.983 0.722 0.397 0.914 0.457 CA 1.232 36 residues pruned to eliminate duplicates Z: 34 20.542 2.047 0.666 0.436 0.879 0.515 CA 1.275 34 residues pruned to eliminate duplicates Z: 40 19.353 1.993 0.635 0.375 0.897 0.538 CA 1.212 40 residues pruned to eliminate duplicates Z: 17 9.781 1.796 0.688 0.361 0.875 0.562 CA 1.070 17 residues pruned to eliminate duplicates Z: 19 16.187 2.042 0.793 0.477 0.944 0.722 CA 1.129 19 residues pruned to eliminate duplicates Z: 27 13.605 1.858 0.499 0.370 0.962 0.654 CA 1.146 27 residues pruned to eliminate duplicates Z: 35 23.243 2.031 0.609 0.469 0.941 0.588 CA 1.338 35 residues pruned to eliminate duplicates Z: 42 27.114 1.981 0.708 0.520 0.927 0.634 CA 1.324 53 residues pruned to eliminate duplicates Z: 6 3.757 1.398 0.432 0.340 1.000 0.600 N 0.999 6 residues pruned to eliminate duplicates Z: 41 22.272 1.986 0.699 0.435 0.900 0.675 CA 1.241 41 residues pruned to eliminate duplicates Z: 43 21.737 1.925 0.634 0.440 0.952 0.595 CA 1.191 42 residues pruned to eliminate duplicates Z: 6 3.356 1.414 0.250 0.337 1.000 0.600 N 1.015 6 residues pruned to eliminate duplicates Z: 30 17.799 1.895 0.687 0.357 0.966 0.552 CA 1.249 30 residues pruned to eliminate duplicates Z: 13 12.490 1.944 0.572 0.453 1.000 0.667 CA 1.238 13 residues pruned to eliminate duplicates Z: 14 10.049 1.906 0.532 0.419 0.923 0.538 CA 1.125 14 residues pruned to eliminate duplicates Z: 13 10.450 1.890 0.633 0.403 0.917 0.583 CA 1.181 13 residues pruned to eliminate duplicates Z: 14 7.524 1.776 0.583 0.392 0.846 0.462 CA 0.984 14 residues pruned to eliminate duplicates Z: 39 22.907 2.005 0.776 0.424 0.921 0.605 CA 1.226 39 residues pruned to eliminate duplicates Z: 9 5.502 1.763 0.332 0.436 0.875 0.625 CA 1.011 9 residues pruned to eliminate duplicates Z: 47 24.077 2.020 0.599 0.361 0.935 0.565 CA 1.365 47 residues pruned to eliminate duplicates Z: 51 24.092 1.986 0.575 0.369 0.920 0.540 CA 1.362 52 residues pruned to eliminate duplicates Z: 6 2.387 1.631 1.067 0.324 0.800 0.400 CA 0.480 6 residues pruned to eliminate duplicates Z: 52 24.288 1.975 0.597 0.371 0.902 0.549 CA 1.373 52 residues pruned to eliminate duplicates Z: 98 28.959 1.869 0.586 0.382 0.897 0.536 CA 1.254 103 residues pruned to eliminate duplicates Z: 6 3.849 1.492 0.212 0.351 1.000 0.800 CB 1.119 6 residues pruned to eliminate duplicates Z: 50 18.099 1.933 0.565 0.307 0.816 0.510 CA 1.297 50 residues pruned to eliminate duplicates Z: 54 22.903 1.923 0.546 0.372 0.906 0.528 CA 1.340 54 residues pruned to eliminate duplicates Z: 41 19.928 1.963 0.610 0.349 0.875 0.500 CA 1.343 41 residues pruned to eliminate duplicates Z: 45 22.159 1.947 0.602 0.363 0.932 0.568 CA 1.331 43 residues pruned to eliminate duplicates Z: 6 5.054 1.908 0.155 0.485 0.800 0.600 N 1.301 6 residues pruned to eliminate duplicates Z: 16 11.485 1.931 0.437 0.399 0.867 0.467 CA 1.371 16 residues pruned to eliminate duplicates Z: 23 14.298 1.969 0.515 0.390 0.909 0.591 CA 1.263 23 residues pruned to eliminate duplicates Z: 40 23.514 1.947 0.690 0.427 0.923 0.667 CA 1.337 40 residues pruned to eliminate duplicates Z: 38 19.340 1.953 0.650 0.401 0.865 0.514 CA 1.266 38 residues pruned to eliminate duplicates Z: 11 7.433 1.784 0.508 0.462 0.900 0.600 CA 1.009 11 residues pruned to eliminate duplicates Z: 35 17.357 1.914 0.552 0.382 0.882 0.500 CA 1.288 35 residues pruned to eliminate duplicates Z: 32 20.448 2.044 0.710 0.417 0.903 0.484 CA 1.269 32 residues pruned to eliminate duplicates Z: 24 19.498 2.059 0.749 0.373 0.957 0.609 CA 1.352 24 residues pruned to eliminate duplicates Z: 24 17.189 2.036 0.680 0.388 0.913 0.609 CA 1.293 24 residues pruned to eliminate duplicates Z: 25 16.619 1.966 0.603 0.315 0.958 0.417 CA 1.379 25 residues pruned to eliminate duplicates Z: 24 16.499 2.036 0.560 0.373 0.913 0.348 CA 1.359 24 residues pruned to eliminate duplicates Z: 21 19.196 2.056 0.725 0.474 0.950 0.600 CB 1.308 21 residues pruned to eliminate duplicates Z: 20 16.354 2.044 0.848 0.366 0.895 0.579 CA 1.282 20 residues pruned to eliminate duplicates Z: 27 24.577 2.129 0.860 0.487 0.923 0.692 CA 1.335 27 residues pruned to eliminate duplicates Z: 23 18.103 2.064 0.640 0.403 0.909 0.636 CA 1.389 23 residues pruned to eliminate duplicates Z: 23 20.527 2.111 0.730 0.442 0.955 0.500 CA 1.333 23 residues pruned to eliminate duplicates Z: 6 7.383 2.196 0.416 0.376 1.000 0.400 CB 1.212 6 residues pruned to eliminate duplicates Z: 33 17.561 1.910 0.749 0.341 0.875 0.562 CA 1.262 33 residues pruned to eliminate duplicates Z: 23 18.286 2.072 0.723 0.430 0.909 0.364 CA 1.291 23 residues pruned to eliminate duplicates Z: 25 16.461 1.973 0.614 0.371 0.875 0.500 CB 1.384 25 residues pruned to eliminate duplicates Z: 34 18.601 1.968 0.712 0.397 0.879 0.333 CA 1.218 34 residues pruned to eliminate duplicates Z: 37 21.635 1.913 0.644 0.436 0.944 0.556 CB 1.297 35 residues pruned to eliminate duplicates Z: 6 3.494 1.042 1.154 0.388 1.000 0.800 CA 0.784 6 residues pruned to eliminate duplicates Z: 34 22.878 2.007 0.684 0.431 0.939 0.545 CA 1.347 35 residues pruned to eliminate duplicates Z: 9 6.580 1.862 0.269 0.563 1.000 0.250 CA 0.926 9 residues pruned to eliminate duplicates Z: 11 7.717 1.979 0.414 0.356 0.800 0.500 CA 1.274 22 residues pruned to eliminate duplicates Z: 6 6.053 1.925 0.808 0.658 0.600 0.400 CA 1.119 6 residues pruned to eliminate duplicates Z: 12 11.949 2.007 0.660 0.277 1.000 0.636 CA 1.392 12 residues pruned to eliminate duplicates Z: 7 6.028 1.982 0.600 0.352 0.833 0.500 CA 1.093 7 residues pruned to eliminate duplicates Z: 23 16.796 2.033 0.517 0.392 0.909 0.591 CB 1.431 23 residues pruned to eliminate duplicates Z: 10 8.800 2.023 0.506 0.301 0.889 0.556 CA 1.352 10 residues pruned to eliminate duplicates Z: 65 26.875 2.013 0.626 0.338 0.891 0.531 CA 1.374 65 residues pruned to eliminate duplicates Z: 84 29.946 1.997 0.635 0.344 0.892 0.530 CA 1.338 84 residues pruned to eliminate duplicates Z: 6 3.396 1.760 0.234 0.406 0.800 0.200 CB 0.965 6 residues pruned to eliminate duplicates Z: 64 30.686 2.079 0.515 0.397 0.952 0.492 CA 1.437 64 residues pruned to eliminate duplicates Z: 59 26.098 2.062 0.492 0.355 0.931 0.500 CA 1.399 59 residues pruned to eliminate duplicates Z: 67 26.225 2.022 0.606 0.331 0.864 0.545 CA 1.386 67 residues pruned to eliminate duplicates Z: 108 39.143 2.084 0.592 0.377 0.916 0.579 CA 1.420 108 residues pruned to eliminate duplicates Z: 19 13.098 1.982 0.493 0.345 0.889 0.500 CB 1.389 19 residues pruned to eliminate duplicates Z: 63 27.983 2.086 0.513 0.398 0.871 0.581 CA 1.439 63 residues pruned to eliminate duplicates Z: 109 35.082 2.059 0.532 0.376 0.889 0.500 CA 1.374 109 residues pruned to eliminate duplicates Z: 47 26.341 2.116 0.545 0.392 0.935 0.543 CA 1.425 47 residues pruned to eliminate duplicates Z: 45 22.890 2.099 0.442 0.389 0.909 0.545 CA 1.410 45 residues pruned to eliminate duplicates Z: 66 26.487 2.046 0.566 0.370 0.892 0.585 CA 1.321 66 residues pruned to eliminate duplicates Z: 56 24.078 2.010 0.552 0.349 0.909 0.491 CA 1.348 56 residues pruned to eliminate duplicates Z: 32 20.089 2.157 0.587 0.369 0.903 0.581 CA 1.344 32 residues pruned to eliminate duplicates Z: 77 30.298 2.100 0.563 0.389 0.895 0.526 CA 1.331 77 residues pruned to eliminate duplicates Z: 24 18.624 2.152 0.628 0.344 0.913 0.609 CA 1.439 24 residues pruned to eliminate duplicates Z: 30 20.432 2.206 0.488 0.390 0.931 0.517 CA 1.395 30 residues pruned to eliminate duplicates Z: 51 23.233 2.081 0.552 0.363 0.880 0.520 CA 1.340 51 residues pruned to eliminate duplicates Z: 52 25.115 2.070 0.652 0.367 0.902 0.510 CA 1.315 35 residues pruned to eliminate duplicates Z: 6 2.225 1.820 -0.083 0.221 0.800 0.200 CA 1.033 Z: 6 3.561 1.864 0.736 0.266 0.600 0.000 CA 1.071 12 residues pruned to eliminate duplicates Z: 36 17.743 2.134 0.508 0.306 0.829 0.514 CA 1.396 36 residues pruned to eliminate duplicates Z: 32 24.843 2.173 0.664 0.403 0.968 0.581 CA 1.411 32 residues pruned to eliminate duplicates Z: 38 26.609 2.145 0.671 0.429 0.946 0.541 CA 1.389 38 residues pruned to eliminate duplicates Z: 35 20.127 2.139 0.523 0.344 0.912 0.529 CA 1.378 35 residues pruned to eliminate duplicates Z: 54 28.678 2.126 0.654 0.398 0.906 0.528 CA 1.377 54 residues pruned to eliminate duplicates Z: 49 23.647 2.061 0.546 0.399 0.875 0.521 CA 1.362 49 residues pruned to eliminate duplicates Z: 34 19.404 2.106 0.506 0.301 0.909 0.515 CA 1.462 34 residues pruned to eliminate duplicates Z: 46 26.687 2.141 0.551 0.409 0.933 0.600 CA 1.412 46 residues pruned to eliminate duplicates Z: 62 23.406 2.109 0.424 0.361 0.852 0.525 CA 1.360 62 residues pruned to eliminate duplicates Z: 23 13.806 1.983 0.556 0.292 0.909 0.500 CA 1.325 23 residues pruned to eliminate duplicates Z: 36 23.568 2.111 0.546 0.444 0.914 0.600 CA 1.414 36 residues pruned to eliminate duplicates Z: 80 32.099 2.097 0.544 0.401 0.899 0.557 CA 1.377 80 residues pruned to eliminate duplicates Z: 38 21.165 2.092 0.499 0.412 0.919 0.541 CA 1.323 38 residues pruned to eliminate duplicates Z: 80 36.955 2.128 0.653 0.421 0.924 0.570 CA 1.390 80 residues pruned to eliminate duplicates Z: 40 23.622 2.111 0.564 0.435 0.923 0.487 CA 1.327 40 residues pruned to eliminate duplicates Z: 18 13.979 2.025 0.381 0.409 0.882 0.529 CA 1.511 18 residues pruned to eliminate duplicates Z: 38 22.957 2.113 0.634 0.402 0.919 0.622 CA 1.320 38 residues pruned to eliminate duplicates Z: 17 11.195 2.068 0.288 0.380 0.938 0.562 CA 1.273 17 residues pruned to eliminate duplicates Z: 24 14.100 2.051 0.302 0.319 0.913 0.609 CA 1.473 24 residues pruned to eliminate duplicates Z: 63 29.249 2.041 0.497 0.398 0.935 0.565 CA 1.447 63 residues pruned to eliminate duplicates Z: 59 26.688 2.076 0.541 0.411 0.879 0.569 CA 1.368 59 residues pruned to eliminate duplicates Z: 47 24.446 2.046 0.582 0.403 0.891 0.565 CA 1.384 47 residues pruned to eliminate duplicates Z: 48 27.687 2.096 0.628 0.442 0.894 0.638 CA 1.406 51 residues pruned to eliminate duplicates Z: 6 3.744 1.274 0.630 0.484 1.000 0.800 CA 0.819 Z: 6 6.908 1.897 0.456 0.461 1.000 1.000 CA 1.164 Z: 6 3.443 1.834 0.192 0.280 0.800 0.600 CA 1.128 6 residues pruned to eliminate duplicates Z: 31 19.647 2.101 0.484 0.453 0.833 0.567 CA 1.448 37 residues pruned to eliminate duplicates Z: 40 27.957 2.130 0.567 0.477 0.923 0.590 CA 1.487 40 residues pruned to eliminate duplicates Z: 40 23.207 2.023 0.595 0.458 0.872 0.615 CB 1.379 24 residues pruned to eliminate duplicates Z: 6 4.446 1.806 0.494 0.436 1.000 0.600 CA 0.787 6 residues pruned to eliminate duplicates Z: 41 28.490 2.112 0.632 0.478 0.925 0.550 CA 1.445 41 residues pruned to eliminate duplicates Z: 42 23.910 2.083 0.684 0.389 0.829 0.585 CA 1.443 31 residues pruned to eliminate duplicates Z: 10 4.670 1.495 0.336 0.498 0.889 0.444 CA 0.879 Z: 6 4.599 1.969 0.430 0.300 0.800 0.400 CA 1.141 4 residues pruned to eliminate duplicates Z: 8 4.874 1.680 0.780 0.325 0.857 0.286 CA 0.871 20 residues pruned to eliminate duplicates Z: 52 26.637 2.135 0.661 0.379 0.922 0.510 CA 1.299 52 residues pruned to eliminate duplicates Z: 72 31.406 2.133 0.615 0.390 0.887 0.549 CA 1.370 72 residues pruned to eliminate duplicates Z: 24 18.478 2.143 0.604 0.419 0.913 0.652 CA 1.336 24 residues pruned to eliminate duplicates Z: 26 17.861 2.025 0.761 0.375 0.920 0.480 CA 1.245 26 residues pruned to eliminate duplicates Z: 25 16.924 2.074 0.452 0.381 0.958 0.667 CA 1.358 25 residues pruned to eliminate duplicates Z: 43 21.846 2.044 0.635 0.359 0.881 0.595 CA 1.333 43 residues pruned to eliminate duplicates Z: 36 19.020 1.974 0.635 0.313 0.914 0.543 CB 1.340 36 residues pruned to eliminate duplicates Z: 37 17.785 2.032 0.533 0.285 0.889 0.389 CA 1.364 37 residues pruned to eliminate duplicates Z: 34 27.345 2.017 0.712 0.488 0.939 0.545 CA 1.485 34 residues pruned to eliminate duplicates Z: 6 2.396 1.390 0.997 0.274 0.600 0.400 N 0.831 Z: 6 2.149 1.048 0.771 0.446 0.800 0.400 CA 0.684 6 residues pruned to eliminate duplicates Z: 17 12.501 1.939 0.482 0.393 0.875 0.500 CA 1.392 17 residues pruned to eliminate duplicates Z: 34 19.199 2.001 0.614 0.397 0.879 0.727 CA 1.313 34 residues pruned to eliminate duplicates Z: 44 22.558 1.951 0.725 0.376 0.930 0.512 CA 1.254 44 residues pruned to eliminate duplicates Z: 34 18.682 1.965 0.670 0.388 0.879 0.515 CA 1.269 34 residues pruned to eliminate duplicates Z: 17 12.400 1.932 0.709 0.388 0.812 0.375 CA 1.302 17 residues pruned to eliminate duplicates Z: 35 20.447 1.980 0.656 0.383 0.882 0.529 CA 1.372 35 residues pruned to eliminate duplicates Z: 44 18.795 1.881 0.584 0.389 0.860 0.488 CA 1.258 39 residues pruned to eliminate duplicates Z: 8 2.160 1.530 0.386 0.292 0.714 0.429 CA 0.681 8 residues pruned to eliminate duplicates Z: 42 28.892 2.104 0.801 0.423 0.902 0.585 CA 1.429 48 residues pruned to eliminate duplicates Z: 7 5.977 1.762 0.743 0.453 1.000 0.500 CA 0.834 7 residues pruned to eliminate duplicates Z: 70 29.778 1.981 0.621 0.375 0.899 0.464 CA 1.421 70 residues pruned to eliminate duplicates Z: 34 22.897 2.041 0.710 0.408 0.939 0.636 CA 1.339 34 residues pruned to eliminate duplicates Z: 22 14.023 1.980 0.614 0.353 0.857 0.476 CA 1.311 22 residues pruned to eliminate duplicates Z: 25 24.597 2.094 0.822 0.451 0.958 0.750 CA 1.443 25 residues pruned to eliminate duplicates Z: 41 22.214 1.883 0.701 0.350 0.950 0.500 CB 1.359 41 residues pruned to eliminate duplicates Z: 20 22.383 2.093 0.743 0.435 1.000 0.684 CA 1.506 20 residues pruned to eliminate duplicates Z: 14 13.084 2.005 0.710 0.450 0.923 0.846 CA 1.206 14 residues pruned to eliminate duplicates Z: 15 11.650 1.975 0.599 0.403 0.857 0.786 CA 1.274 15 residues pruned to eliminate duplicates Z: 21 15.949 2.021 0.565 0.386 0.950 0.650 CA 1.339 21 residues pruned to eliminate duplicates Z: 46 20.519 1.975 0.615 0.332 0.867 0.467 CA 1.329 46 residues pruned to eliminate duplicates Z: 20 17.860 2.004 0.683 0.405 0.947 0.632 CA 1.416 20 residues pruned to eliminate duplicates Z: 23 12.697 1.984 0.402 0.320 0.864 0.500 CA 1.374 23 residues pruned to eliminate duplicates Z: 34 20.550 1.935 0.759 0.425 0.879 0.697 CA 1.292 33 residues pruned to eliminate duplicates Z: 6 6.250 1.637 1.380 0.367 0.800 0.600 CA 1.034 6 residues pruned to eliminate duplicates Z: 55 24.887 1.995 0.658 0.394 0.907 0.648 CA 1.263 55 residues pruned to eliminate duplicates Z: 69 34.061 2.018 0.815 0.400 0.897 0.632 CA 1.398 70 residues pruned to eliminate duplicates Z: 6 2.684 1.290 0.751 0.157 0.800 0.600 C 1.011 6 residues pruned to eliminate duplicates Z: 68 32.284 2.010 0.749 0.414 0.866 0.582 CA 1.417 68 residues pruned to eliminate duplicates Z: 31 19.846 1.922 0.620 0.462 0.933 0.567 CB 1.296 31 residues pruned to eliminate duplicates Z: 31 21.028 1.936 0.648 0.431 0.933 0.500 CB 1.385 31 residues pruned to eliminate duplicates Z: 51 26.918 1.964 0.578 0.414 0.940 0.600 CA 1.430 51 residues pruned to eliminate duplicates Z: 26 20.971 1.993 0.742 0.477 0.920 0.480 CB 1.344 26 residues pruned to eliminate duplicates Z: 27 17.129 1.900 0.691 0.403 0.885 0.538 CB 1.309 27 residues pruned to eliminate duplicates Z: 30 15.566 1.876 0.606 0.384 0.862 0.448 CB 1.258 30 residues pruned to eliminate duplicates Z: 30 15.901 1.867 0.560 0.413 0.862 0.448 CB 1.288 30 residues pruned to eliminate duplicates Z: 70 33.533 1.989 0.714 0.432 0.913 0.681 CB 1.392 68 residues pruned to eliminate duplicates Z: 6 7.546 1.802 0.803 0.263 1.000 0.400 CA 1.362 6 residues pruned to eliminate duplicates Z: 16 20.933 2.015 0.875 0.522 0.867 0.733 CA 1.615 16 residues pruned to eliminate duplicates Z: 17 16.365 2.008 0.614 0.473 0.875 0.562 CB 1.482 17 residues pruned to eliminate duplicates Z: 71 30.864 1.952 0.802 0.390 0.857 0.557 CA 1.375 71 residues pruned to eliminate duplicates Z: 26 16.100 1.876 0.749 0.395 0.840 0.560 CB 1.306 26 residues pruned to eliminate duplicates Z: 15 16.049 2.077 0.541 0.471 0.857 0.429 CA 1.610 15 residues pruned to eliminate duplicates Z: 26 16.929 1.920 0.752 0.331 0.880 0.400 CA 1.376 26 residues pruned to eliminate duplicates Z: 70 33.747 2.000 0.771 0.416 0.884 0.580 CA 1.417 70 residues pruned to eliminate duplicates Z: 6 4.087 1.625 0.506 0.469 0.800 0.400 CA 0.964 6 residues pruned to eliminate duplicates Z: 20 12.242 1.876 0.396 0.479 0.789 0.474 CA 1.388 20 residues pruned to eliminate duplicates Z: 23 12.273 1.834 0.418 0.414 0.864 0.500 CB 1.274 23 residues pruned to eliminate duplicates Z: 39 21.618 1.954 0.578 0.411 1.000 0.474 CA 1.247 39 residues pruned to eliminate duplicates Z: 41 19.119 1.931 0.492 0.420 0.900 0.475 CA 1.267 41 residues pruned to eliminate duplicates Z: 46 18.654 1.894 0.686 0.392 0.778 0.578 CB 1.256 46 residues pruned to eliminate duplicates Z: 42 17.426 1.905 0.387 0.368 0.927 0.512 CA 1.279 42 residues pruned to eliminate duplicates Z: 40 19.834 1.934 0.555 0.422 0.897 0.513 CA 1.277 40 residues pruned to eliminate duplicates Z: 12 10.711 1.905 0.580 0.480 0.727 0.545 CB 1.504 Z: 6 4.923 1.840 0.006 0.384 1.000 0.600 CA 1.346 8 residues pruned to eliminate duplicates Z: 6 3.832 1.737 0.904 0.325 1.000 0.800 CA 0.628 Z: 7 2.078 1.420 0.443 0.475 0.833 0.500 CA 0.509 4 residues pruned to eliminate duplicates Z: 7 4.233 1.624 0.716 0.325 0.833 0.333 CA 0.903 Z: 7 4.475 1.603 0.646 0.321 0.833 0.333 CA 1.013 Z: 6 2.854 1.408 0.437 0.360 0.800 0.400 N 0.917 396 residues left after pruning, divided into chains as follows: A: 57 B: 17 C: 123 D: 6 E: 180 F: 7 G: 6 CC for partial structure against native data = 34.80 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.516, Connect. = 0.706 for dens.mod. cycle 1 = 0.300, Contrast = 0.587, Connect. = 0.729 for dens.mod. cycle 2 = 0.300, Contrast = 0.723, Connect. = 0.763 for dens.mod. cycle 3 = 0.300, Contrast = 0.731, Connect. = 0.766 for dens.mod. cycle 4 = 0.300, Contrast = 0.742, Connect. = 0.767 for dens.mod. cycle 5 = 0.300, Contrast = 0.745, Connect. = 0.769 for dens.mod. cycle 6 = 0.300, Contrast = 0.748, Connect. = 0.770 for dens.mod. cycle 7 = 0.300, Contrast = 0.749, Connect. = 0.772 for dens.mod. cycle 8 = 0.300, Contrast = 0.750, Connect. = 0.773 for dens.mod. cycle 9 = 0.300, Contrast = 0.750, Connect. = 0.774 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2165 peaks > 0.5 sigma used to seed fragment search Space for about 624 unique residues taking solvent into account 455 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 13.085 1.898 0.540 0.462 0.938 0.500 CB 1.241 B: 9 12.686 2.004 0.773 0.591 0.875 0.375 CB 1.323 C: 17 9.710 1.937 0.510 0.367 0.812 0.438 CB 1.179 9 residues pruned to eliminate duplicates D: 38 24.039 2.058 0.784 0.391 0.838 0.541 CA 1.441 E: 65 29.526 1.992 0.588 0.431 0.938 0.641 CA 1.336 25 residues pruned to eliminate duplicates F: 15 13.529 1.905 0.607 0.376 0.929 0.643 CA 1.452 15 residues pruned to eliminate duplicates G: 70 22.973 2.002 0.462 0.304 0.899 0.493 CA 1.308 28 residues pruned to eliminate duplicates H: 41 19.444 1.976 0.505 0.433 0.925 0.575 CA 1.198 I: 21 16.720 2.062 0.861 0.430 0.850 0.600 CA 1.232 20 residues pruned to eliminate duplicates J: 61 22.984 1.959 0.464 0.347 0.933 0.500 CA 1.308 K: 85 29.878 2.008 0.621 0.385 0.881 0.488 CA 1.284 85 residues pruned to eliminate duplicates L: 12 15.843 2.028 0.732 0.551 0.909 0.545 CB 1.423 13 residues pruned to eliminate duplicates M: 9 9.923 1.910 0.766 0.618 0.625 0.625 CB 1.487 9 residues pruned to eliminate duplicates N: 58 24.484 2.015 0.585 0.436 0.877 0.491 CA 1.237 42 residues pruned to eliminate duplicates O: 74 27.855 1.938 0.573 0.399 0.918 0.589 CB 1.296 33 residues pruned to eliminate duplicates P: 39 22.424 1.964 0.576 0.436 0.921 0.447 CB 1.363 15 residues pruned to eliminate duplicates Q: 66 27.750 2.020 0.694 0.375 0.831 0.569 CB 1.384 66 residues pruned to eliminate duplicates R: 45 24.853 2.006 0.722 0.434 0.909 0.682 CA 1.278 43 residues pruned to eliminate duplicates S: 8 8.112 1.694 0.498 0.543 1.000 0.714 CB 1.158 T: 18 13.596 1.940 0.592 0.426 0.882 0.588 CA 1.307 17 residues pruned to eliminate duplicates U: 30 22.113 2.020 0.791 0.393 0.897 0.690 CA 1.418 30 residues pruned to eliminate duplicates V: 6 9.105 1.807 0.678 0.836 1.000 0.800 CA 1.006 6 residues pruned to eliminate duplicates W: 25 16.597 2.022 0.512 0.436 0.875 0.708 CA 1.352 25 residues pruned to eliminate duplicates X: 6 6.846 1.696 0.447 0.728 0.800 0.800 CA 1.269 Y: 19 15.183 1.888 0.631 0.502 0.833 0.611 CB 1.392 19 residues pruned to eliminate duplicates Z: 48 20.932 1.841 0.505 0.448 0.915 0.511 CB 1.271 32 residues pruned to eliminate duplicates Z: 10 8.080 1.914 0.433 0.441 0.778 0.556 CB 1.342 10 residues pruned to eliminate duplicates Z: 29 16.646 1.959 0.602 0.362 0.857 0.643 CB 1.357 29 residues pruned to eliminate duplicates Z: 21 12.382 1.872 0.346 0.391 0.850 0.450 N 1.451 21 residues pruned to eliminate duplicates Z: 6 6.801 1.817 0.853 0.404 1.000 0.600 CB 1.000 6 residues pruned to eliminate duplicates Z: 6 10.016 1.771 0.741 0.752 1.000 0.600 CA 1.161 6 residues pruned to eliminate duplicates Z: 19 7.668 1.844 0.427 0.200 0.833 0.278 CA 1.177 19 residues pruned to eliminate duplicates Z: 17 10.079 1.883 0.520 0.319 0.875 0.500 CB 1.228 17 residues pruned to eliminate duplicates Z: 43 17.957 1.878 0.454 0.376 0.881 0.619 CA 1.315 30 residues pruned to eliminate duplicates Z: 89 33.341 1.944 0.700 0.380 0.909 0.602 CB 1.344 88 residues pruned to eliminate duplicates Z: 25 21.466 2.028 0.774 0.491 0.875 0.667 CA 1.405 25 residues pruned to eliminate duplicates Z: 38 20.009 1.933 0.605 0.407 0.946 0.595 CA 1.236 38 residues pruned to eliminate duplicates Z: 24 13.283 1.968 0.592 0.337 0.870 0.565 CA 1.214 24 residues pruned to eliminate duplicates Z: 48 23.549 1.985 0.578 0.388 0.851 0.574 CA 1.451 53 residues pruned to eliminate duplicates Z: 7 10.999 1.850 0.599 0.842 1.000 1.000 N 1.130 Z: 34 18.614 2.028 0.488 0.390 0.939 0.515 CA 1.284 34 residues pruned to eliminate duplicates Z: 7 8.200 1.861 0.464 0.678 1.000 0.667 CB 1.043 Z: 25 10.246 1.763 0.366 0.388 0.917 0.583 CB 1.067 25 residues pruned to eliminate duplicates Z: 7 5.149 1.516 0.863 0.737 1.000 0.833 CA 0.602 7 residues pruned to eliminate duplicates Z: 11 8.204 1.540 0.585 0.484 0.900 0.700 N 1.201 12 residues pruned to eliminate duplicates Z: 55 20.927 1.973 0.489 0.343 0.889 0.574 CA 1.293 26 residues pruned to eliminate duplicates Z: 7 5.514 1.560 1.094 0.396 0.833 0.667 CA 0.923 Z: 40 23.087 1.971 0.692 0.471 0.897 0.513 CA 1.273 40 residues pruned to eliminate duplicates Z: 6 4.477 1.432 0.737 0.686 0.800 0.600 N 0.849 Z: 8 9.953 2.036 0.458 0.473 0.857 0.429 CA 1.519 9 residues pruned to eliminate duplicates Z: 12 9.654 1.978 0.486 0.382 0.818 0.636 CA 1.373 12 residues pruned to eliminate duplicates Z: 34 20.159 2.014 0.772 0.479 0.939 0.545 CA 1.069 34 residues pruned to eliminate duplicates Z: 15 6.562 1.792 0.059 0.354 0.929 0.571 CA 1.165 15 residues pruned to eliminate duplicates Z: 6 4.092 1.831 0.140 0.706 0.800 0.800 CB 0.909 Z: 7 3.522 1.531 0.502 0.522 0.833 0.500 CB 0.734 Z: 19 11.287 1.639 0.621 0.439 0.833 0.611 CB 1.279 19 residues pruned to eliminate duplicates Z: 9 9.950 1.838 0.583 0.489 0.875 0.625 CB 1.397 9 residues pruned to eliminate duplicates Z: 31 18.257 2.049 0.697 0.456 0.900 0.600 CA 1.114 31 residues pruned to eliminate duplicates Z: 20 13.219 1.840 0.738 0.317 0.947 0.526 CA 1.226 Z: 16 15.164 1.944 0.711 0.513 0.800 0.467 CB 1.453 18 residues pruned to eliminate duplicates Z: 14 11.175 1.901 0.824 0.431 0.692 0.615 CB 1.387 14 residues pruned to eliminate duplicates Z: 26 11.140 1.905 0.458 0.360 0.800 0.440 CA 1.166 18 residues pruned to eliminate duplicates Z: 12 7.386 1.779 0.359 0.387 0.727 0.455 CB 1.428 12 residues pruned to eliminate duplicates Z: 29 16.694 1.973 0.533 0.404 0.857 0.571 CA 1.347 29 residues pruned to eliminate duplicates Z: 76 26.730 1.923 0.428 0.418 0.893 0.493 CA 1.370 71 residues pruned to eliminate duplicates Z: 35 21.741 2.028 0.655 0.395 0.912 0.529 CA 1.361 36 residues pruned to eliminate duplicates Z: 6 5.021 1.814 0.113 0.628 1.000 0.800 C 0.985 Z: 102 28.641 1.979 0.486 0.355 0.871 0.554 CA 1.300 103 residues pruned to eliminate duplicates Z: 32 22.770 1.917 0.735 0.454 0.935 0.645 CA 1.378 32 residues pruned to eliminate duplicates Z: 15 10.321 1.951 0.421 0.343 0.857 0.429 CB 1.377 15 residues pruned to eliminate duplicates Z: 6 4.243 1.671 0.201 0.488 0.800 0.600 CB 1.197 Z: 21 7.491 1.856 0.208 0.334 0.800 0.650 CA 1.119 21 residues pruned to eliminate duplicates Z: 43 20.272 1.972 0.625 0.400 0.952 0.476 CA 1.138 43 residues pruned to eliminate duplicates Z: 7 4.715 1.576 0.350 0.422 1.000 0.500 CA 0.981 7 residues pruned to eliminate duplicates Z: 65 28.780 1.986 0.576 0.403 0.922 0.578 CA 1.380 65 residues pruned to eliminate duplicates Z: 6 3.248 1.521 0.351 0.440 0.800 0.800 CA 0.940 Z: 10 12.811 1.854 0.852 0.643 0.889 0.556 CA 1.224 10 residues pruned to eliminate duplicates Z: 36 19.983 2.035 0.683 0.510 0.914 0.629 CA 1.069 36 residues pruned to eliminate duplicates Z: 43 19.549 1.956 0.578 0.438 0.905 0.548 CA 1.152 43 residues pruned to eliminate duplicates Z: 38 23.425 2.018 0.733 0.410 0.892 0.541 CA 1.357 38 residues pruned to eliminate duplicates Z: 23 12.919 1.904 0.572 0.320 0.864 0.545 CA 1.300 23 residues pruned to eliminate duplicates Z: 12 13.677 1.896 1.060 0.533 0.818 0.545 CA 1.249 12 residues pruned to eliminate duplicates Z: 24 12.307 1.906 0.549 0.356 0.913 0.478 CA 1.113 24 residues pruned to eliminate duplicates Z: 65 25.582 2.001 0.611 0.367 0.891 0.578 CA 1.286 65 residues pruned to eliminate duplicates Z: 20 5.174 1.658 0.383 0.304 0.895 0.579 CB 0.719 20 residues pruned to eliminate duplicates Z: 28 16.063 1.912 0.650 0.388 0.778 0.593 CA 1.418 28 residues pruned to eliminate duplicates Z: 31 19.072 2.005 0.540 0.431 0.967 0.633 CA 1.252 31 residues pruned to eliminate duplicates Z: 36 18.181 1.890 0.818 0.335 0.829 0.543 CA 1.293 36 residues pruned to eliminate duplicates Z: 50 22.377 1.992 0.628 0.395 0.898 0.673 CA 1.226 50 residues pruned to eliminate duplicates Z: 28 15.561 1.779 0.697 0.403 0.963 0.556 CA 1.141 10 residues pruned to eliminate duplicates Z: 28 13.347 1.941 0.265 0.447 0.926 0.407 CA 1.193 28 residues pruned to eliminate duplicates Z: 35 18.640 1.944 0.523 0.477 0.941 0.500 CA 1.174 35 residues pruned to eliminate duplicates Z: 17 10.831 1.765 0.654 0.445 0.938 0.562 CA 1.046 17 residues pruned to eliminate duplicates Z: 12 4.134 1.623 0.283 0.282 0.818 0.455 CB 0.936 12 residues pruned to eliminate duplicates Z: 40 19.178 1.982 0.541 0.426 0.897 0.692 CA 1.210 40 residues pruned to eliminate duplicates Z: 55 20.793 1.878 0.388 0.411 0.889 0.537 CA 1.340 55 residues pruned to eliminate duplicates Z: 24 11.570 1.910 0.461 0.340 0.826 0.565 CA 1.246 24 residues pruned to eliminate duplicates Z: 22 13.351 1.835 0.845 0.386 0.762 0.619 CA 1.275 22 residues pruned to eliminate duplicates Z: 9 4.229 1.519 0.275 0.529 0.750 0.625 CB 1.000 Z: 38 18.718 1.921 0.452 0.429 0.919 0.622 CA 1.292 38 residues pruned to eliminate duplicates Z: 47 18.925 1.867 0.390 0.350 0.913 0.543 CA 1.386 47 residues pruned to eliminate duplicates Z: 23 13.200 1.964 0.296 0.402 0.864 0.500 CB 1.419 23 residues pruned to eliminate duplicates Z: 20 7.539 1.663 0.616 0.307 0.789 0.421 CB 1.010 20 residues pruned to eliminate duplicates Z: 38 26.431 2.010 0.795 0.450 0.892 0.568 CA 1.423 38 residues pruned to eliminate duplicates Z: 41 18.014 1.901 0.456 0.439 0.825 0.550 CB 1.329 41 residues pruned to eliminate duplicates Z: 50 21.295 1.973 0.575 0.323 0.878 0.490 CA 1.356 50 residues pruned to eliminate duplicates Z: 10 2.491 1.838 0.051 0.211 0.556 0.333 CB 1.089 10 residues pruned to eliminate duplicates Z: 35 15.353 1.825 0.582 0.337 0.824 0.500 CA 1.324 35 residues pruned to eliminate duplicates Z: 17 10.995 1.799 0.541 0.564 0.812 0.625 CA 1.147 17 residues pruned to eliminate duplicates Z: 18 9.984 1.702 0.602 0.418 0.941 0.647 CB 1.027 18 residues pruned to eliminate duplicates Z: 6 7.548 1.756 0.428 0.618 0.800 0.600 O 1.505 Z: 14 12.224 2.060 0.506 0.464 0.846 0.538 CA 1.339 14 residues pruned to eliminate duplicates Z: 25 23.430 2.039 0.867 0.502 0.833 0.625 CB 1.504 25 residues pruned to eliminate duplicates Z: 46 23.348 2.056 0.479 0.418 0.911 0.556 CB 1.369 46 residues pruned to eliminate duplicates Z: 17 9.185 1.745 0.703 0.329 0.812 0.625 CB 1.147 17 residues pruned to eliminate duplicates Z: 74 32.915 1.974 0.674 0.421 0.890 0.589 CB 1.422 74 residues pruned to eliminate duplicates Z: 6 2.970 1.642 -0.077 0.315 1.000 0.600 CB 1.076 Z: 9 2.946 1.417 0.574 0.276 0.750 0.375 N 0.802 Z: 13 8.402 1.780 0.430 0.448 0.833 0.583 CA 1.206 13 residues pruned to eliminate duplicates 7 1.622 1.552 0.228 0.321 0.500 0.500 CA 0.846 ? Z: 24 13.803 1.999 0.299 0.398 0.913 0.565 CA 1.352 24 residues pruned to eliminate duplicates Z: 21 10.524 1.850 0.271 0.375 0.800 0.500 CB 1.429 21 residues pruned to eliminate duplicates Z: 33 17.177 2.089 0.428 0.389 0.875 0.625 CA 1.309 33 residues pruned to eliminate duplicates Z: 29 13.889 1.982 0.393 0.344 0.857 0.464 CA 1.314 29 residues pruned to eliminate duplicates Z: 19 9.723 1.698 0.457 0.320 0.944 0.611 CB 1.196 19 residues pruned to eliminate duplicates Z: 18 7.115 1.765 0.476 0.348 0.765 0.529 CB 1.022 18 residues pruned to eliminate duplicates Z: 45 25.431 2.055 0.594 0.397 0.909 0.591 CA 1.436 44 residues pruned to eliminate duplicates Z: 9 2.404 1.631 0.094 0.421 0.750 0.625 CB 0.689 Z: 57 26.034 2.007 0.653 0.414 0.875 0.554 CB 1.312 57 residues pruned to eliminate duplicates Z: 7 4.236 1.414 0.519 0.533 1.000 1.000 CA 0.779 7 residues pruned to eliminate duplicates Z: 73 29.713 2.090 0.613 0.399 0.861 0.569 CA 1.342 73 residues pruned to eliminate duplicates Z: 10 3.537 1.716 0.121 0.437 0.889 0.667 CB 0.736 7 residues pruned to eliminate duplicates Z: 7 5.182 1.463 0.365 0.542 0.833 0.500 N 1.220 Z: 69 28.853 2.039 0.570 0.377 0.897 0.544 CA 1.389 71 residues pruned to eliminate duplicates Z: 19 15.153 1.988 0.633 0.439 0.944 0.556 CB 1.240 19 residues pruned to eliminate duplicates Z: 27 23.342 2.024 0.772 0.446 0.923 0.538 CB 1.462 27 residues pruned to eliminate duplicates Z: 29 13.172 1.968 0.209 0.366 0.857 0.500 CA 1.410 29 residues pruned to eliminate duplicates Z: 31 17.526 1.993 0.367 0.408 0.900 0.467 CB 1.438 31 residues pruned to eliminate duplicates Z: 11 3.050 1.627 -0.079 0.111 0.800 0.400 O 1.316 6 residues pruned to eliminate duplicates Z: 7 5.551 1.586 0.495 0.560 0.667 0.667 O 1.352 7 residues pruned to eliminate duplicates Z: 42 15.902 1.875 0.467 0.297 0.878 0.488 CA 1.291 42 residues pruned to eliminate duplicates Z: 10 4.001 1.547 0.212 0.536 0.889 0.556 CB 0.773 Z: 24 17.950 2.073 0.585 0.442 0.913 0.652 CA 1.324 24 residues pruned to eliminate duplicates Z: 9 14.698 1.936 0.978 0.754 1.000 0.750 CA 1.082 9 residues pruned to eliminate duplicates Z: 9 6.788 1.591 1.171 0.443 0.875 0.500 CB 0.842 Z: 27 14.017 1.884 0.432 0.437 0.885 0.615 CB 1.230 27 residues pruned to eliminate duplicates Z: 30 18.576 1.909 0.625 0.410 0.931 0.552 CA 1.313 29 residues pruned to eliminate duplicates Z: 6 5.817 1.711 0.516 0.643 0.800 0.800 CA 1.096 Z: 23 9.349 1.679 0.429 0.304 0.909 0.409 CB 1.137 23 residues pruned to eliminate duplicates Z: 15 10.890 1.752 0.447 0.467 0.929 0.643 CA 1.279 15 residues pruned to eliminate duplicates Z: 30 15.506 2.034 0.592 0.367 0.862 0.552 CA 1.190 30 residues pruned to eliminate duplicates Z: 39 22.751 1.963 0.593 0.429 0.947 0.658 CA 1.341 39 residues pruned to eliminate duplicates Z: 10 5.237 1.602 0.647 0.427 0.889 0.667 CB 0.803 10 residues pruned to eliminate duplicates Z: 19 10.797 1.734 0.377 0.513 0.833 0.611 CB 1.262 19 residues pruned to eliminate duplicates Z: 60 25.554 1.916 0.676 0.378 0.847 0.525 CA 1.393 60 residues pruned to eliminate duplicates Z: 50 21.015 1.916 0.468 0.350 0.918 0.490 CB 1.367 56 residues pruned to eliminate duplicates Z: 10 4.814 1.735 0.077 0.357 0.778 0.444 CB 1.288 5 residues pruned to eliminate duplicates Z: 15 8.121 1.711 0.457 0.283 0.857 0.429 CA 1.297 15 residues pruned to eliminate duplicates Z: 19 10.308 1.873 0.381 0.480 0.833 0.667 CA 1.150 19 residues pruned to eliminate duplicates Z: 26 15.152 1.966 0.551 0.402 0.920 0.760 CA 1.197 26 residues pruned to eliminate duplicates Z: 8 3.123 1.548 0.376 0.304 0.714 0.429 CB 0.965 Z: 21 14.621 1.987 0.668 0.364 0.850 0.600 CB 1.343 21 residues pruned to eliminate duplicates 7 1.376 1.240 0.113 0.268 0.667 0.333 CB 0.795 ? Z: 7 9.805 1.646 0.737 0.617 1.000 0.667 O 1.254 Z: 7 6.746 1.772 0.512 0.504 0.833 0.833 CA 1.229 9 residues pruned to eliminate duplicates Z: 13 13.081 1.998 0.626 0.409 1.000 0.750 CB 1.279 12 residues pruned to eliminate duplicates Z: 7 2.401 1.410 0.039 0.249 0.833 0.500 CA 1.072 Z: 85 28.257 1.923 0.460 0.395 0.905 0.524 CA 1.357 85 residues pruned to eliminate duplicates Z: 77 26.749 1.995 0.593 0.321 0.908 0.553 CA 1.296 77 residues pruned to eliminate duplicates Z: 105 36.340 2.043 0.655 0.375 0.894 0.577 CA 1.347 105 residues pruned to eliminate duplicates Z: 8 3.637 1.415 0.675 0.408 0.714 0.571 CB 0.894 Z: 8 3.153 1.454 0.447 0.299 0.857 0.571 CB 0.827 Z: 41 18.297 1.891 0.436 0.361 0.875 0.550 CA 1.414 41 residues pruned to eliminate duplicates Z: 13 11.225 1.933 0.421 0.532 1.000 0.750 CA 1.143 13 residues pruned to eliminate duplicates Z: 23 18.684 2.001 0.664 0.477 0.955 0.636 CA 1.283 23 residues pruned to eliminate duplicates Z: 74 25.152 1.924 0.499 0.381 0.904 0.521 CA 1.282 74 residues pruned to eliminate duplicates Z: 6 4.489 1.448 0.738 0.597 0.800 0.800 CB 0.909 Z: 24 16.437 1.967 0.505 0.434 0.870 0.522 CB 1.425 24 residues pruned to eliminate duplicates Z: 21 13.632 1.830 0.555 0.464 0.850 0.550 CB 1.307 21 residues pruned to eliminate duplicates Z: 16 8.342 1.716 0.447 0.358 0.867 0.533 CA 1.167 16 residues pruned to eliminate duplicates Z: 23 13.562 1.831 0.684 0.378 0.909 0.409 CA 1.175 23 residues pruned to eliminate duplicates Z: 6 8.992 1.710 0.734 0.813 1.000 0.800 CA 1.033 Z: 6 2.939 1.644 0.077 0.229 0.800 0.200 CA 1.274 Z: 92 33.530 1.993 0.626 0.343 0.890 0.582 CA 1.445 110 residues pruned to eliminate duplicates Z: 19 11.812 1.986 0.568 0.458 0.833 0.556 CA 1.120 28 residues pruned to eliminate duplicates Z: 13 10.534 1.643 0.679 0.512 1.000 0.833 CA 1.089 13 residues pruned to eliminate duplicates Z: 6 4.807 1.842 0.049 0.655 0.800 0.800 CB 1.204 Z: 6 11.968 1.658 0.981 0.864 1.000 0.800 CB 1.195 6 residues pruned to eliminate duplicates Z: 62 21.847 1.929 0.503 0.329 0.902 0.623 CA 1.292 62 residues pruned to eliminate duplicates Z: 28 15.379 1.887 0.379 0.425 0.889 0.630 CA 1.384 28 residues pruned to eliminate duplicates 6 0.924 1.641 0.179 0.105 0.400 0.400 O 0.883 ? Z: 12 10.463 1.859 0.755 0.474 0.818 0.545 CA 1.213 12 residues pruned to eliminate duplicates Z: 21 10.687 1.972 0.649 0.404 0.800 0.550 CA 1.016 21 residues pruned to eliminate duplicates Z: 31 13.867 1.928 0.491 0.266 0.767 0.533 CA 1.501 31 residues pruned to eliminate duplicates Z: 25 13.598 1.913 0.515 0.403 0.833 0.458 CA 1.273 25 residues pruned to eliminate duplicates Z: 7 4.464 1.495 0.177 0.746 1.000 0.833 CA 0.831 7 residues pruned to eliminate duplicates Z: 20 9.385 1.569 0.675 0.339 0.789 0.526 CB 1.237 Z: 8 7.230 2.038 0.608 0.293 0.857 0.571 CA 1.227 8 residues pruned to eliminate duplicates Z: 9 5.956 1.503 0.470 0.535 0.875 0.625 CA 1.052 Z: 32 20.796 2.040 0.617 0.433 0.935 0.516 CA 1.298 32 residues pruned to eliminate duplicates Z: 29 20.385 2.075 0.688 0.434 0.857 0.571 CA 1.374 29 residues pruned to eliminate duplicates Z: 39 24.775 2.039 0.762 0.394 0.947 0.500 CA 1.322 39 residues pruned to eliminate duplicates Z: 10 6.828 1.980 0.221 0.344 0.889 0.556 CB 1.255 10 residues pruned to eliminate duplicates Z: 36 18.896 1.975 0.436 0.415 0.943 0.486 CA 1.305 36 residues pruned to eliminate duplicates Z: 45 16.307 1.801 0.538 0.292 0.909 0.545 CB 1.233 45 residues pruned to eliminate duplicates Z: 7 2.082 1.502 -0.144 0.530 0.833 0.500 CB 0.771 Z: 33 23.702 1.941 0.909 0.441 0.875 0.531 CA 1.374 33 residues pruned to eliminate duplicates Z: 7 5.041 1.880 0.016 0.435 0.833 0.667 CB 1.383 7 residues pruned to eliminate duplicates Z: 23 15.130 1.954 0.675 0.432 0.955 0.682 CA 1.108 23 residues pruned to eliminate duplicates Z: 27 22.627 2.002 0.708 0.449 1.000 0.654 CB 1.366 27 residues pruned to eliminate duplicates Z: 21 13.578 1.891 0.556 0.392 0.850 0.650 CA 1.361 21 residues pruned to eliminate duplicates Z: 46 19.226 1.865 0.625 0.476 0.778 0.533 CA 1.246 46 residues pruned to eliminate duplicates Z: 21 15.156 1.903 0.550 0.448 0.900 0.550 CA 1.347 21 residues pruned to eliminate duplicates Z: 31 19.149 1.989 0.544 0.364 0.900 0.500 CB 1.464 31 residues pruned to eliminate duplicates Z: 9 8.041 1.849 0.007 0.674 0.875 0.625 CB 1.486 6 1.376 1.443 -0.055 0.382 0.800 0.600 CB 0.639 ? Z: 13 8.006 1.798 0.390 0.397 0.833 0.667 CB 1.236 13 residues pruned to eliminate duplicates Z: 16 16.359 1.899 0.768 0.558 0.933 0.733 CB 1.274 16 residues pruned to eliminate duplicates 6 1.268 1.416 0.205 0.250 0.800 0.200 CB 0.554 ? Z: 26 16.050 1.919 0.692 0.466 0.920 0.480 CA 1.113 26 residues pruned to eliminate duplicates Z: 9 5.414 1.759 -0.044 0.594 0.750 0.500 CB 1.387 8 residues pruned to eliminate duplicates Z: 8 8.702 1.817 0.668 0.521 0.857 0.286 CA 1.240 8 residues pruned to eliminate duplicates Z: 6 2.724 1.725 -0.324 0.396 1.000 0.800 CA 1.164 Z: 26 17.170 1.957 0.555 0.396 0.880 0.800 CA 1.431 26 residues pruned to eliminate duplicates Z: 6 5.909 1.721 0.225 0.495 1.000 0.600 CB 1.260 Z: 11 9.134 1.813 0.581 0.377 0.900 0.400 CA 1.277 11 residues pruned to eliminate duplicates Z: 9 2.178 1.504 -0.051 0.345 0.875 0.375 CB 0.730 Z: 10 8.322 2.025 0.347 0.423 1.000 0.556 CA 1.103 10 residues pruned to eliminate duplicates Z: 10 4.147 1.684 0.074 0.265 0.778 0.333 CA 1.284 Z: 32 13.341 1.921 0.542 0.293 0.871 0.516 CA 1.172 32 residues pruned to eliminate duplicates Z: 28 10.398 1.811 0.432 0.268 0.741 0.593 CA 1.356 28 residues pruned to eliminate duplicates Z: 9 4.876 1.614 0.165 0.512 0.875 0.500 CB 1.035 6 residues pruned to eliminate duplicates Z: 7 5.456 1.703 0.340 0.503 1.000 0.667 CB 0.973 4 residues pruned to eliminate duplicates Z: 27 12.950 1.811 0.356 0.299 0.923 0.500 CB 1.402 37 residues pruned to eliminate duplicates Z: 72 25.696 2.037 0.456 0.397 0.859 0.592 CA 1.334 72 residues pruned to eliminate duplicates 6 1.008 1.368 0.474 0.407 0.400 0.400 CB 0.616 ? Z: 14 11.382 1.980 0.838 0.376 1.000 0.615 CA 0.990 14 residues pruned to eliminate duplicates Z: 34 16.201 1.833 0.684 0.390 0.818 0.515 CB 1.255 34 residues pruned to eliminate duplicates Z: 7 2.248 1.585 0.184 0.666 0.833 0.833 CB 0.503 Z: 10 5.510 1.482 0.646 0.391 0.889 0.778 O 0.951 Z: 9 2.768 1.431 -0.049 0.333 0.750 0.500 C 1.151 9 residues pruned to eliminate duplicates Z: 15 10.542 1.820 0.400 0.335 0.857 0.571 CB 1.545 15 residues pruned to eliminate duplicates Z: 6 2.255 1.376 0.086 0.276 0.800 0.600 N 1.087 Z: 8 3.912 1.526 0.094 0.405 0.857 0.571 C 1.141 Z: 43 23.371 1.963 0.726 0.400 0.905 0.619 CA 1.307 43 residues pruned to eliminate duplicates Z: 6 5.062 1.822 -0.134 0.493 1.000 0.600 C 1.444 6 residues pruned to eliminate duplicates Z: 20 12.088 1.816 0.475 0.524 0.895 0.737 CA 1.130 20 residues pruned to eliminate duplicates Z: 39 22.972 1.960 0.749 0.442 0.868 0.605 CA 1.330 39 residues pruned to eliminate duplicates Z: 8 15.268 2.207 0.589 0.540 1.000 0.571 CB 1.582 8 residues pruned to eliminate duplicates Z: 30 18.663 1.866 0.485 0.419 0.931 0.552 CA 1.461 30 residues pruned to eliminate duplicates Z: 38 15.664 1.827 0.537 0.383 0.892 0.595 CA 1.166 38 residues pruned to eliminate duplicates Z: 24 24.847 1.985 0.938 0.513 0.870 0.609 CA 1.528 24 residues pruned to eliminate duplicates Z: 38 22.018 2.002 0.460 0.410 0.946 0.622 CA 1.439 38 residues pruned to eliminate duplicates Z: 59 22.890 2.018 0.415 0.384 0.879 0.414 CA 1.353 59 residues pruned to eliminate duplicates Z: 10 7.615 1.906 0.885 0.581 0.778 0.556 CA 0.840 10 residues pruned to eliminate duplicates Z: 7 5.167 1.653 0.718 0.528 0.667 0.667 CA 1.084 7 residues pruned to eliminate duplicates Z: 8 3.948 1.611 0.607 0.561 0.714 0.714 CB 0.760 8 residues pruned to eliminate duplicates Z: 7 8.533 1.612 0.604 0.630 1.000 0.667 CB 1.192 Z: 26 16.621 1.992 0.601 0.391 0.920 0.720 CA 1.272 26 residues pruned to eliminate duplicates Z: 27 11.787 1.877 0.566 0.408 0.846 0.538 CA 1.023 27 residues pruned to eliminate duplicates Z: 23 15.121 1.996 0.585 0.491 0.955 0.682 CA 1.077 23 residues pruned to eliminate duplicates Z: 10 5.177 1.447 0.496 0.271 0.889 0.556 CA 1.163 10 residues pruned to eliminate duplicates Z: 49 20.373 1.971 0.421 0.404 0.875 0.604 CA 1.328 49 residues pruned to eliminate duplicates Z: 10 3.608 1.530 0.168 0.436 0.889 0.667 CB 0.809 7 residues pruned to eliminate duplicates Z: 17 13.183 1.778 0.651 0.417 1.000 0.750 CA 1.224 17 residues pruned to eliminate duplicates Z: 7 6.484 1.669 0.592 0.527 0.833 0.500 CB 1.164 7 residues pruned to eliminate duplicates Z: 77 32.413 1.997 0.658 0.399 0.921 0.566 CA 1.357 77 residues pruned to eliminate duplicates Z: 33 17.910 1.972 0.636 0.368 0.844 0.625 CA 1.339 32 residues pruned to eliminate duplicates Z: 6 5.036 1.947 0.401 0.372 0.800 0.600 CA 1.183 6 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 18 10.396 1.728 0.678 0.314 0.882 0.647 CA 1.211 18 residues pruned to eliminate duplicates Z: 6 2.443 1.406 0.173 0.413 1.000 0.600 CA 0.725 6 residues pruned to eliminate duplicates Z: 13 8.988 1.915 0.494 0.386 0.917 0.500 CA 1.116 13 residues pruned to eliminate duplicates Z: 13 10.997 1.959 0.538 0.457 0.833 0.583 CA 1.321 14 residues pruned to eliminate duplicates Z: 8 10.716 1.887 0.775 0.563 0.857 0.571 CA 1.327 8 residues pruned to eliminate duplicates Z: 78 27.810 1.941 0.504 0.364 0.922 0.532 CA 1.363 78 residues pruned to eliminate duplicates Z: 57 20.495 1.934 0.563 0.369 0.857 0.518 CA 1.216 57 residues pruned to eliminate duplicates Z: 11 8.630 2.024 0.540 0.300 0.900 0.500 CA 1.216 11 residues pruned to eliminate duplicates Z: 13 6.065 1.920 0.516 0.226 0.750 0.333 CA 1.104 13 residues pruned to eliminate duplicates Z: 15 11.540 1.929 0.584 0.440 0.857 0.357 CA 1.254 15 residues pruned to eliminate duplicates Z: 13 13.735 1.943 0.608 0.458 1.000 0.500 CA 1.325 13 residues pruned to eliminate duplicates Z: 90 31.711 1.952 0.541 0.362 0.933 0.573 CA 1.390 90 residues pruned to eliminate duplicates Z: 62 26.203 1.948 0.577 0.345 0.951 0.590 CA 1.359 62 residues pruned to eliminate duplicates Z: 29 15.273 1.980 0.526 0.354 0.964 0.607 CA 1.161 29 residues pruned to eliminate duplicates Z: 19 10.200 1.893 0.593 0.305 0.944 0.611 CA 1.048 19 residues pruned to eliminate duplicates Z: 85 30.492 1.945 0.591 0.372 0.917 0.583 CA 1.345 85 residues pruned to eliminate duplicates Z: 28 17.002 1.993 0.487 0.383 0.963 0.593 CA 1.298 28 residues pruned to eliminate duplicates Z: 59 23.943 1.953 0.555 0.382 0.914 0.534 CA 1.285 59 residues pruned to eliminate duplicates Z: 49 22.258 1.989 0.439 0.352 0.938 0.542 CA 1.405 49 residues pruned to eliminate duplicates Z: 98 26.708 1.895 0.429 0.342 0.907 0.464 CA 1.310 98 residues pruned to eliminate duplicates Z: 29 19.096 1.983 0.618 0.371 0.929 0.643 CA 1.391 29 residues pruned to eliminate duplicates Z: 44 18.875 1.949 0.435 0.301 0.930 0.512 CA 1.381 44 residues pruned to eliminate duplicates Z: 54 25.184 1.985 0.606 0.351 0.906 0.547 CA 1.408 54 residues pruned to eliminate duplicates Z: 91 29.222 1.960 0.514 0.369 0.922 0.511 CA 1.295 91 residues pruned to eliminate duplicates Z: 28 15.748 2.006 0.479 0.391 0.926 0.704 CA 1.238 28 residues pruned to eliminate duplicates Z: 34 21.420 1.997 0.637 0.403 0.939 0.636 CA 1.344 34 residues pruned to eliminate duplicates Z: 60 24.747 1.957 0.504 0.376 0.915 0.542 CA 1.365 60 residues pruned to eliminate duplicates Z: 26 17.854 1.942 0.741 0.435 0.880 0.760 CA 1.284 26 residues pruned to eliminate duplicates Z: 80 30.130 1.929 0.506 0.413 0.937 0.570 CB 1.365 80 residues pruned to eliminate duplicates Z: 30 18.652 1.892 0.608 0.425 0.931 0.586 CA 1.322 30 residues pruned to eliminate duplicates Z: 54 18.005 1.910 0.464 0.315 0.849 0.528 CA 1.278 54 residues pruned to eliminate duplicates Z: 90 27.762 1.952 0.478 0.353 0.865 0.461 CA 1.382 90 residues pruned to eliminate duplicates Z: 58 21.571 1.942 0.505 0.341 0.877 0.526 CA 1.325 58 residues pruned to eliminate duplicates Z: 34 17.516 1.933 0.512 0.335 0.909 0.424 CA 1.374 34 residues pruned to eliminate duplicates Z: 14 14.555 2.044 0.585 0.460 0.923 0.615 CA 1.407 14 residues pruned to eliminate duplicates Z: 55 22.590 1.929 0.496 0.391 0.889 0.574 CA 1.345 55 residues pruned to eliminate duplicates Z: 15 10.255 1.983 0.547 0.429 0.857 0.643 CA 1.122 15 residues pruned to eliminate duplicates Z: 14 16.641 2.047 0.827 0.516 0.923 0.769 CA 1.315 14 residues pruned to eliminate duplicates Z: 12 16.865 2.007 0.872 0.486 1.000 0.636 CA 1.372 12 residues pruned to eliminate duplicates Z: 69 25.596 1.926 0.458 0.409 0.897 0.559 CA 1.357 69 residues pruned to eliminate duplicates Z: 37 20.120 1.939 0.450 0.397 0.917 0.639 CA 1.450 37 residues pruned to eliminate duplicates Z: 35 17.276 1.938 0.404 0.361 0.882 0.471 CA 1.434 35 residues pruned to eliminate duplicates Z: 48 21.857 1.913 0.520 0.391 0.894 0.660 CA 1.377 48 residues pruned to eliminate duplicates Z: 72 26.240 1.934 0.545 0.367 0.873 0.479 CA 1.377 72 residues pruned to eliminate duplicates Z: 34 17.328 1.858 0.521 0.353 0.909 0.515 CB 1.377 34 residues pruned to eliminate duplicates Z: 35 14.930 1.846 0.684 0.294 0.794 0.471 CA 1.306 35 residues pruned to eliminate duplicates Z: 55 20.380 1.936 0.399 0.354 0.889 0.481 CA 1.348 55 residues pruned to eliminate duplicates Z: 45 16.447 1.885 0.336 0.364 0.841 0.545 CB 1.355 45 residues pruned to eliminate duplicates Z: 24 13.085 1.918 0.294 0.326 0.913 0.478 CA 1.458 24 residues pruned to eliminate duplicates Z: 18 14.961 1.937 0.496 0.353 0.941 0.529 CB 1.559 18 residues pruned to eliminate duplicates Z: 17 11.652 1.958 0.330 0.400 0.938 0.438 CA 1.325 17 residues pruned to eliminate duplicates Z: 17 11.274 1.859 0.312 0.436 0.938 0.438 CA 1.317 17 residues pruned to eliminate duplicates Z: 17 8.750 1.841 0.227 0.322 0.875 0.500 CA 1.348 17 residues pruned to eliminate duplicates Z: 40 16.600 1.864 0.373 0.386 0.846 0.487 CA 1.386 40 residues pruned to eliminate duplicates Z: 75 30.048 1.957 0.612 0.419 0.878 0.554 CA 1.372 75 residues pruned to eliminate duplicates Z: 70 24.762 1.916 0.487 0.388 0.884 0.507 CA 1.333 70 residues pruned to eliminate duplicates Z: 69 23.799 1.923 0.489 0.377 0.897 0.544 CA 1.282 69 residues pruned to eliminate duplicates Z: 29 18.350 1.899 0.611 0.456 0.893 0.679 CB 1.328 29 residues pruned to eliminate duplicates Z: 24 13.550 1.786 0.635 0.440 0.870 0.565 CB 1.184 24 residues pruned to eliminate duplicates Z: 68 24.451 1.911 0.563 0.410 0.866 0.537 CA 1.269 68 residues pruned to eliminate duplicates Z: 40 20.735 1.869 0.646 0.334 0.949 0.487 CB 1.364 40 residues pruned to eliminate duplicates Z: 61 28.808 1.909 0.611 0.409 0.950 0.600 CA 1.401 61 residues pruned to eliminate duplicates Z: 36 17.750 1.997 0.412 0.411 0.914 0.457 CA 1.278 36 residues pruned to eliminate duplicates Z: 38 19.818 1.964 0.516 0.422 0.892 0.459 CA 1.330 38 residues pruned to eliminate duplicates Z: 37 14.050 1.915 0.304 0.382 0.861 0.361 CA 1.234 37 residues pruned to eliminate duplicates Z: 22 9.933 1.873 0.319 0.374 0.810 0.429 CA 1.240 22 residues pruned to eliminate duplicates Z: 32 14.382 1.913 0.410 0.409 0.871 0.387 CA 1.210 32 residues pruned to eliminate duplicates Z: 14 5.056 1.642 0.239 0.374 0.769 0.462 CB 1.026 14 residues pruned to eliminate duplicates Z: 35 15.366 1.938 0.388 0.408 0.853 0.529 CA 1.264 35 residues pruned to eliminate duplicates Z: 22 11.435 2.009 0.449 0.339 0.905 0.524 CA 1.130 22 residues pruned to eliminate duplicates Z: 27 16.829 2.057 0.567 0.411 0.962 0.577 CA 1.169 27 residues pruned to eliminate duplicates Z: 27 15.102 1.999 0.582 0.392 0.923 0.500 CA 1.137 27 residues pruned to eliminate duplicates Z: 31 19.801 1.919 0.625 0.478 0.933 0.533 CA 1.270 31 residues pruned to eliminate duplicates Z: 20 19.730 2.033 0.635 0.468 1.000 0.579 CA 1.407 20 residues pruned to eliminate duplicates Z: 20 13.333 1.983 0.633 0.437 0.947 0.474 CA 1.065 20 residues pruned to eliminate duplicates Z: 26 17.347 2.031 0.687 0.418 0.840 0.440 CA 1.313 26 residues pruned to eliminate duplicates Z: 42 21.592 1.910 0.546 0.479 0.951 0.537 CA 1.225 42 residues pruned to eliminate duplicates Z: 33 18.689 1.947 0.480 0.415 0.938 0.562 CA 1.337 33 residues pruned to eliminate duplicates Z: 29 18.997 1.993 0.663 0.425 0.964 0.643 CA 1.214 29 residues pruned to eliminate duplicates Z: 29 17.298 1.991 0.624 0.432 0.929 0.500 CA 1.168 29 residues pruned to eliminate duplicates Z: 31 16.635 1.937 0.671 0.519 0.900 0.600 CA 1.022 31 residues pruned to eliminate duplicates Z: 30 17.274 1.907 0.612 0.455 0.931 0.655 CA 1.174 30 residues pruned to eliminate duplicates Z: 13 8.748 1.949 0.509 0.369 0.917 0.333 CA 1.078 13 residues pruned to eliminate duplicates Z: 31 17.116 1.977 0.470 0.408 0.900 0.467 CA 1.317 31 residues pruned to eliminate duplicates Z: 27 11.659 1.842 0.571 0.311 0.885 0.500 CA 1.102 27 residues pruned to eliminate duplicates Z: 27 15.026 1.965 0.547 0.373 1.000 0.538 CA 1.111 27 residues pruned to eliminate duplicates Z: 28 19.198 1.974 0.658 0.410 0.963 0.593 CA 1.289 28 residues pruned to eliminate duplicates Z: 28 16.736 1.988 0.581 0.392 1.000 0.444 CA 1.149 28 residues pruned to eliminate duplicates Z: 28 13.408 1.931 0.551 0.327 0.889 0.407 CA 1.173 28 residues pruned to eliminate duplicates Z: 27 16.072 2.045 0.582 0.397 0.923 0.538 CA 1.177 27 residues pruned to eliminate duplicates Z: 30 19.007 2.002 0.508 0.465 1.000 0.621 CA 1.211 30 residues pruned to eliminate duplicates Z: 27 17.105 2.039 0.585 0.393 0.923 0.577 CA 1.259 27 residues pruned to eliminate duplicates Z: 55 19.667 1.802 0.596 0.416 0.889 0.630 CB 1.143 55 residues pruned to eliminate duplicates Z: 17 7.483 1.699 0.478 0.339 0.875 0.438 CA 1.015 17 residues pruned to eliminate duplicates Z: 32 18.996 1.917 0.703 0.422 0.839 0.581 CA 1.352 32 residues pruned to eliminate duplicates Z: 10 6.185 1.924 0.246 0.238 0.889 0.444 CA 1.310 10 residues pruned to eliminate duplicates Z: 14 6.382 1.847 0.311 0.273 0.769 0.462 CA 1.230 14 residues pruned to eliminate duplicates Z: 66 25.610 2.017 0.570 0.376 0.846 0.554 CA 1.354 66 residues pruned to eliminate duplicates Z: 10 7.539 1.977 0.589 0.224 0.889 0.444 CA 1.243 10 residues pruned to eliminate duplicates Z: 34 15.034 1.854 0.774 0.301 0.818 0.545 CA 1.215 34 residues pruned to eliminate duplicates Z: 33 18.137 1.939 0.620 0.365 0.906 0.594 CA 1.302 33 residues pruned to eliminate duplicates Z: 26 15.204 1.976 0.768 0.340 0.840 0.600 CA 1.234 26 residues pruned to eliminate duplicates Z: 24 13.253 1.923 0.525 0.387 0.870 0.522 CA 1.222 24 residues pruned to eliminate duplicates Z: 29 14.932 1.922 0.613 0.313 0.893 0.536 CA 1.254 29 residues pruned to eliminate duplicates Z: 59 23.675 2.019 0.563 0.354 0.914 0.586 CA 1.262 59 residues pruned to eliminate duplicates Z: 113 37.586 2.036 0.604 0.378 0.929 0.562 CA 1.334 112 residues pruned to eliminate duplicates Z: 6 3.390 1.533 0.344 0.324 0.800 0.400 CA 1.117 6 residues pruned to eliminate duplicates Z: 75 27.000 2.030 0.610 0.316 0.892 0.473 CA 1.320 75 residues pruned to eliminate duplicates Z: 26 15.962 1.954 0.648 0.379 0.880 0.520 CA 1.282 26 residues pruned to eliminate duplicates Z: 13 17.012 2.100 0.601 0.526 1.000 0.667 CA 1.424 13 residues pruned to eliminate duplicates Z: 74 25.861 1.989 0.572 0.338 0.904 0.493 CA 1.278 74 residues pruned to eliminate duplicates Z: 68 26.049 1.997 0.597 0.362 0.896 0.537 CA 1.293 68 residues pruned to eliminate duplicates Z: 107 31.649 2.032 0.504 0.373 0.877 0.509 CA 1.314 107 residues pruned to eliminate duplicates Z: 83 23.938 1.935 0.508 0.341 0.854 0.488 CA 1.262 83 residues pruned to eliminate duplicates Z: 13 17.131 2.061 0.781 0.475 1.000 0.750 CA 1.382 13 residues pruned to eliminate duplicates Z: 47 24.822 2.061 0.567 0.375 0.935 0.543 CA 1.386 47 residues pruned to eliminate duplicates Z: 59 26.665 2.028 0.576 0.363 0.966 0.603 CA 1.314 59 residues pruned to eliminate duplicates Z: 38 21.265 2.020 0.626 0.400 0.865 0.541 CA 1.368 38 residues pruned to eliminate duplicates Z: 109 32.284 1.999 0.528 0.373 0.898 0.481 CA 1.298 109 residues pruned to eliminate duplicates Z: 52 19.725 2.014 0.490 0.319 0.863 0.490 CA 1.302 52 residues pruned to eliminate duplicates Z: 66 23.496 1.988 0.570 0.342 0.846 0.477 CA 1.311 66 residues pruned to eliminate duplicates Z: 70 25.067 2.035 0.486 0.327 0.884 0.522 CA 1.364 70 residues pruned to eliminate duplicates Z: 53 19.266 1.993 0.530 0.295 0.885 0.442 CA 1.245 53 residues pruned to eliminate duplicates Z: 50 21.957 2.049 0.500 0.350 0.878 0.592 CA 1.367 50 residues pruned to eliminate duplicates Z: 34 20.688 2.052 0.578 0.370 0.970 0.485 CA 1.319 34 residues pruned to eliminate duplicates Z: 86 28.680 2.039 0.513 0.380 0.871 0.553 CA 1.317 86 residues pruned to eliminate duplicates Z: 52 22.348 1.998 0.618 0.371 0.863 0.549 CA 1.288 52 residues pruned to eliminate duplicates Z: 108 37.159 2.049 0.557 0.391 0.953 0.561 CA 1.326 108 residues pruned to eliminate duplicates Z: 52 21.813 1.989 0.521 0.374 0.922 0.588 CA 1.254 51 residues pruned to eliminate duplicates Z: 6 4.641 1.944 0.604 0.202 0.800 0.400 CA 1.186 6 residues pruned to eliminate duplicates Z: 79 32.577 2.096 0.503 0.427 0.923 0.564 CA 1.369 79 residues pruned to eliminate duplicates Z: 65 24.191 2.029 0.470 0.359 0.859 0.516 CB 1.374 65 residues pruned to eliminate duplicates Z: 58 22.418 2.094 0.396 0.343 0.860 0.614 CA 1.401 58 residues pruned to eliminate duplicates Z: 33 22.255 2.103 0.731 0.393 0.938 0.562 CA 1.291 33 residues pruned to eliminate duplicates Z: 20 7.983 1.985 0.317 0.323 0.789 0.526 CA 1.078 20 residues pruned to eliminate duplicates Z: 37 17.688 2.053 0.508 0.345 0.833 0.583 CA 1.352 37 residues pruned to eliminate duplicates Z: 22 10.695 2.053 0.241 0.284 0.857 0.381 CA 1.362 22 residues pruned to eliminate duplicates Z: 33 16.500 2.037 0.528 0.346 0.875 0.531 CA 1.265 33 residues pruned to eliminate duplicates Z: 32 17.329 2.103 0.486 0.379 0.903 0.548 CA 1.255 32 residues pruned to eliminate duplicates Z: 25 11.884 1.960 0.312 0.286 0.958 0.542 CA 1.251 25 residues pruned to eliminate duplicates Z: 25 18.646 1.991 0.586 0.470 0.958 0.583 CA 1.296 25 residues pruned to eliminate duplicates Z: 18 10.608 1.992 0.387 0.341 0.941 0.647 CA 1.176 18 residues pruned to eliminate duplicates Z: 18 11.295 1.998 0.322 0.441 0.941 0.706 CA 1.171 18 residues pruned to eliminate duplicates Z: 33 18.903 2.000 0.593 0.459 0.906 0.625 CA 1.207 33 residues pruned to eliminate duplicates Z: 17 9.953 2.023 0.301 0.421 0.875 0.562 CA 1.172 17 residues pruned to eliminate duplicates Z: 59 26.677 2.017 0.554 0.395 0.862 0.534 CA 1.449 59 residues pruned to eliminate duplicates Z: 6 5.245 1.840 0.536 0.300 1.000 0.800 CA 1.037 6 residues pruned to eliminate duplicates Z: 73 29.745 2.032 0.559 0.391 0.903 0.569 CA 1.375 75 residues pruned to eliminate duplicates Z: 6 2.471 1.611 0.256 0.450 0.800 0.600 CB 0.719 6 residues pruned to eliminate duplicates Z: 50 23.908 2.025 0.583 0.413 0.857 0.571 CA 1.361 50 residues pruned to eliminate duplicates Z: 19 11.532 1.882 0.391 0.430 0.944 0.611 CB 1.183 19 residues pruned to eliminate duplicates Z: 19 12.127 1.946 0.536 0.433 0.889 0.556 CB 1.154 19 residues pruned to eliminate duplicates Z: 49 27.188 2.067 0.626 0.431 0.896 0.604 CA 1.400 48 residues pruned to eliminate duplicates Z: 7 9.330 1.628 0.871 0.503 1.000 0.667 CA 1.247 7 residues pruned to eliminate duplicates Z: 31 22.768 2.161 0.586 0.394 0.900 0.533 CA 1.508 31 residues pruned to eliminate duplicates Z: 32 15.547 1.960 0.576 0.308 0.839 0.548 CB 1.335 32 residues pruned to eliminate duplicates Z: 73 30.133 2.046 0.557 0.420 0.875 0.583 CA 1.385 73 residues pruned to eliminate duplicates Z: 56 28.336 2.079 0.638 0.394 0.873 0.600 CB 1.438 56 residues pruned to eliminate duplicates Z: 45 24.411 2.010 0.634 0.417 0.932 0.500 CA 1.311 42 residues pruned to eliminate duplicates Z: 6 3.069 1.613 -0.030 0.439 1.000 0.600 CA 0.936 6 residues pruned to eliminate duplicates Z: 49 24.793 2.039 0.661 0.398 0.833 0.562 CA 1.412 52 residues pruned to eliminate duplicates Z: 6 2.527 1.518 0.708 0.323 1.000 0.400 CB 0.529 6 residues pruned to eliminate duplicates Z: 23 17.172 1.983 0.493 0.445 0.955 0.545 CA 1.371 23 residues pruned to eliminate duplicates Z: 41 26.349 2.048 0.721 0.438 0.925 0.450 CA 1.362 41 residues pruned to eliminate duplicates Z: 7 3.475 1.665 0.553 0.196 0.833 0.500 CA 0.946 7 residues pruned to eliminate duplicates Z: 39 23.962 2.095 0.660 0.396 0.895 0.500 CA 1.393 39 residues pruned to eliminate duplicates Z: 44 27.679 2.092 0.695 0.417 0.884 0.535 CA 1.470 44 residues pruned to eliminate duplicates Z: 39 26.403 2.122 0.704 0.426 0.868 0.632 CB 1.472 40 residues pruned to eliminate duplicates Z: 8 7.576 1.691 1.150 0.441 0.857 0.429 CA 0.977 8 residues pruned to eliminate duplicates Z: 12 11.823 2.153 0.542 0.424 0.818 0.636 CA 1.421 13 residues pruned to eliminate duplicates Z: 8 5.166 1.865 0.958 0.299 0.714 0.429 CA 0.937 8 residues pruned to eliminate duplicates Z: 15 12.700 1.963 0.585 0.359 0.929 0.500 CA 1.368 15 residues pruned to eliminate duplicates Z: 87 34.891 2.024 0.640 0.394 0.884 0.535 CB 1.436 107 residues pruned to eliminate duplicates Z: 69 30.131 2.003 0.626 0.430 0.853 0.559 CA 1.414 69 residues pruned to eliminate duplicates Z: 39 25.923 2.090 0.671 0.435 0.868 0.658 CA 1.482 39 residues pruned to eliminate duplicates Z: 26 15.174 2.037 0.608 0.393 0.800 0.480 CA 1.297 26 residues pruned to eliminate duplicates Z: 26 22.565 2.095 0.830 0.417 0.840 0.600 CA 1.528 26 residues pruned to eliminate duplicates Z: 30 20.560 2.053 0.610 0.385 0.897 0.621 CA 1.457 30 residues pruned to eliminate duplicates Z: 17 14.855 2.009 0.676 0.407 0.875 0.625 CA 1.390 17 residues pruned to eliminate duplicates Z: 61 25.904 2.020 0.594 0.354 0.850 0.467 CB 1.431 61 residues pruned to eliminate duplicates Z: 18 16.651 2.049 0.761 0.393 0.941 0.706 CA 1.332 18 residues pruned to eliminate duplicates Z: 25 23.893 2.046 0.903 0.470 0.917 0.583 CA 1.410 25 residues pruned to eliminate duplicates Z: 77 28.337 1.981 0.530 0.379 0.895 0.526 CA 1.364 76 residues pruned to eliminate duplicates Z: 7 4.465 1.704 0.386 0.427 0.833 0.667 CA 0.999 Z: 6 5.310 1.848 0.642 0.428 1.000 0.600 CA 0.844 6 residues pruned to eliminate duplicates Z: 51 22.872 2.022 0.577 0.362 0.840 0.480 CA 1.402 58 residues pruned to eliminate duplicates Z: 43 24.683 2.050 0.719 0.404 0.857 0.452 CA 1.394 43 residues pruned to eliminate duplicates Z: 33 20.803 2.041 0.690 0.390 0.875 0.562 CB 1.369 33 residues pruned to eliminate duplicates Z: 49 22.293 1.970 0.563 0.381 0.896 0.521 CB 1.324 49 residues pruned to eliminate duplicates Z: 55 27.045 2.030 0.609 0.389 0.870 0.519 CA 1.457 55 residues pruned to eliminate duplicates Z: 57 26.656 2.010 0.585 0.389 0.911 0.518 CB 1.380 57 residues pruned to eliminate duplicates Z: 45 19.479 1.996 0.523 0.357 0.886 0.523 CA 1.271 44 residues pruned to eliminate duplicates Z: 7 3.542 1.479 0.287 0.386 0.833 0.333 CB 1.028 7 residues pruned to eliminate duplicates Z: 29 16.040 1.958 0.537 0.360 0.893 0.500 CB 1.312 29 residues pruned to eliminate duplicates Z: 23 18.751 2.053 0.652 0.393 0.864 0.636 CA 1.529 23 residues pruned to eliminate duplicates Z: 29 15.100 1.990 0.413 0.346 0.857 0.464 CA 1.398 29 residues pruned to eliminate duplicates Z: 40 19.388 1.883 0.537 0.368 0.897 0.487 CA 1.377 40 residues pruned to eliminate duplicates Z: 50 26.296 2.013 0.651 0.373 0.898 0.633 CA 1.441 50 residues pruned to eliminate duplicates Z: 26 18.819 2.032 0.610 0.351 0.920 0.480 CA 1.469 26 residues pruned to eliminate duplicates Z: 41 23.407 2.016 0.710 0.366 0.900 0.525 CB 1.377 41 residues pruned to eliminate duplicates Z: 56 27.272 2.050 0.567 0.398 0.891 0.545 CB 1.430 56 residues pruned to eliminate duplicates Z: 25 19.736 2.030 0.714 0.401 0.917 0.625 CA 1.402 25 residues pruned to eliminate duplicates Z: 88 33.508 1.996 0.613 0.385 0.885 0.575 CA 1.425 88 residues pruned to eliminate duplicates Z: 44 20.578 1.948 0.524 0.403 0.884 0.581 CB 1.324 44 residues pruned to eliminate duplicates Z: 56 28.838 2.045 0.690 0.425 0.873 0.582 CB 1.394 56 residues pruned to eliminate duplicates Z: 26 18.057 2.009 0.655 0.382 0.880 0.640 CA 1.399 26 residues pruned to eliminate duplicates Z: 57 31.531 2.038 0.759 0.419 0.893 0.589 CB 1.433 57 residues pruned to eliminate duplicates Z: 17 19.018 2.110 0.688 0.484 0.875 0.625 CB 1.550 17 residues pruned to eliminate duplicates Z: 71 28.284 2.011 0.671 0.346 0.871 0.500 CA 1.365 71 residues pruned to eliminate duplicates Z: 24 10.640 1.785 0.468 0.318 0.826 0.348 CB 1.252 24 residues pruned to eliminate duplicates Z: 30 17.387 1.947 0.554 0.394 0.897 0.517 CB 1.332 30 residues pruned to eliminate duplicates Z: 67 28.620 1.958 0.601 0.404 0.894 0.636 CA 1.391 67 residues pruned to eliminate duplicates Z: 44 22.124 1.924 0.588 0.397 0.884 0.558 CB 1.392 44 residues pruned to eliminate duplicates Z: 52 22.924 1.931 0.536 0.386 0.882 0.608 CB 1.385 52 residues pruned to eliminate duplicates Z: 45 22.759 1.966 0.516 0.396 0.932 0.568 CB 1.379 45 residues pruned to eliminate duplicates Z: 42 18.130 1.923 0.531 0.362 0.829 0.537 CB 1.345 42 residues pruned to eliminate duplicates Z: 101 32.052 1.957 0.589 0.365 0.880 0.570 CA 1.353 101 residues pruned to eliminate duplicates Z: 6 3.058 1.272 0.354 0.670 0.800 0.400 CB 0.849 6 residues pruned to eliminate duplicates Z: 29 11.867 1.860 0.463 0.268 0.821 0.500 CA 1.306 29 residues pruned to eliminate duplicates Z: 30 13.830 1.840 0.432 0.335 0.862 0.621 CA 1.354 30 residues pruned to eliminate duplicates Z: 65 26.131 1.954 0.612 0.329 0.891 0.594 CB 1.403 65 residues pruned to eliminate duplicates Z: 25 10.652 1.800 0.503 0.246 0.875 0.458 CB 1.231 25 residues pruned to eliminate duplicates Z: 43 13.641 1.849 0.385 0.329 0.786 0.476 CA 1.262 43 residues pruned to eliminate duplicates Z: 26 11.012 1.811 0.374 0.299 0.800 0.440 CA 1.384 26 residues pruned to eliminate duplicates Z: 25 12.503 1.844 0.510 0.367 0.833 0.417 CB 1.268 31 residues pruned to eliminate duplicates Z: 54 19.526 1.934 0.489 0.336 0.830 0.509 CB 1.342 54 residues pruned to eliminate duplicates Z: 74 26.540 1.921 0.547 0.361 0.904 0.589 CB 1.342 74 residues pruned to eliminate duplicates Z: 25 11.481 1.702 0.485 0.286 0.958 0.500 CA 1.231 25 residues pruned to eliminate duplicates Z: 29 12.876 1.842 0.502 0.280 0.857 0.500 CA 1.315 29 residues pruned to eliminate duplicates Z: 9 4.997 1.793 0.145 0.296 1.000 0.625 CA 1.081 9 residues pruned to eliminate duplicates Z: 12 4.762 1.822 0.061 0.414 0.909 0.545 CA 0.894 12 residues pruned to eliminate duplicates Z: 15 8.455 1.791 0.358 0.348 1.000 0.571 CA 1.096 15 residues pruned to eliminate duplicates Z: 12 7.507 1.893 0.433 0.312 0.818 0.455 CA 1.257 12 residues pruned to eliminate duplicates Z: 29 6.418 1.730 0.361 0.204 0.643 0.286 CA 1.138 29 residues pruned to eliminate duplicates Z: 13 5.383 1.804 0.482 0.228 0.750 0.333 CA 1.064 13 residues pruned to eliminate duplicates Z: 56 14.688 1.905 0.418 0.264 0.727 0.455 CB 1.320 56 residues pruned to eliminate duplicates Z: 12 7.045 1.874 0.547 0.274 0.818 0.455 CA 1.157 12 residues pruned to eliminate duplicates Z: 23 6.302 1.775 0.399 0.168 0.727 0.500 CB 1.114 23 residues pruned to eliminate duplicates Z: 56 15.541 1.855 0.351 0.286 0.855 0.473 CB 1.246 56 residues pruned to eliminate duplicates Z: 35 14.674 1.873 0.477 0.346 0.824 0.441 CB 1.306 35 residues pruned to eliminate duplicates Z: 31 10.819 1.846 0.188 0.323 0.900 0.500 CB 1.217 31 residues pruned to eliminate duplicates Z: 23 13.262 1.939 0.417 0.393 0.818 0.545 CB 1.409 23 residues pruned to eliminate duplicates Z: 23 11.813 1.961 0.404 0.332 0.864 0.545 CB 1.273 23 residues pruned to eliminate duplicates Z: 23 14.822 1.963 0.448 0.375 0.864 0.500 CB 1.471 23 residues pruned to eliminate duplicates Z: 13 11.699 2.081 0.698 0.405 0.833 0.583 CA 1.268 13 residues pruned to eliminate duplicates Z: 34 17.606 1.939 0.616 0.358 0.848 0.485 CB 1.344 34 residues pruned to eliminate duplicates Z: 39 16.709 1.928 0.491 0.336 0.868 0.553 CA 1.299 39 residues pruned to eliminate duplicates Z: 18 12.162 1.913 0.573 0.436 0.824 0.588 CA 1.272 18 residues pruned to eliminate duplicates Z: 51 25.983 2.080 0.766 0.465 0.840 0.560 CA 1.234 51 residues pruned to eliminate duplicates Z: 14 10.900 2.010 0.701 0.400 0.769 0.538 CA 1.276 14 residues pruned to eliminate duplicates Z: 114 36.941 1.998 0.602 0.372 0.885 0.549 CB 1.407 114 residues pruned to eliminate duplicates Z: 45 20.497 1.967 0.502 0.420 0.841 0.568 CA 1.351 45 residues pruned to eliminate duplicates Z: 40 21.777 1.968 0.597 0.421 0.897 0.590 CA 1.342 40 residues pruned to eliminate duplicates Z: 27 12.472 1.816 0.440 0.419 0.769 0.500 CB 1.323 27 residues pruned to eliminate duplicates Z: 31 18.336 1.989 0.506 0.349 0.900 0.433 CA 1.463 31 residues pruned to eliminate duplicates Z: 29 17.691 2.050 0.626 0.378 0.786 0.607 CA 1.454 29 residues pruned to eliminate duplicates Z: 17 13.747 1.968 0.491 0.381 0.938 0.562 CB 1.418 17 residues pruned to eliminate duplicates Z: 39 23.211 1.999 0.642 0.390 0.921 0.526 CA 1.399 39 residues pruned to eliminate duplicates Z: 24 13.610 1.989 0.389 0.352 0.870 0.609 CA 1.386 24 residues pruned to eliminate duplicates Z: 17 13.198 1.928 0.260 0.443 1.000 0.500 CB 1.440 17 residues pruned to eliminate duplicates Z: 24 14.004 1.911 0.283 0.468 0.913 0.565 CB 1.348 24 residues pruned to eliminate duplicates Z: 20 12.416 1.873 0.359 0.388 0.842 0.421 CB 1.496 20 residues pruned to eliminate duplicates Z: 24 14.715 1.993 0.453 0.322 0.870 0.652 CA 1.481 24 residues pruned to eliminate duplicates Z: 46 21.491 2.024 0.583 0.378 0.867 0.578 CA 1.314 22 residues pruned to eliminate duplicates Z: 7 2.185 1.533 0.497 0.364 0.667 0.667 CA 0.675 7 residues pruned to eliminate duplicates Z: 39 20.311 2.005 0.455 0.379 0.921 0.500 CA 1.395 39 residues pruned to eliminate duplicates Z: 17 12.403 1.982 0.429 0.373 0.875 0.562 CA 1.433 17 residues pruned to eliminate duplicates Z: 36 15.385 1.906 0.480 0.367 0.743 0.571 CA 1.431 36 residues pruned to eliminate duplicates Z: 41 19.294 1.927 0.604 0.391 0.925 0.500 CA 1.197 41 residues pruned to eliminate duplicates Z: 24 13.997 1.973 0.489 0.356 0.826 0.565 CA 1.404 24 residues pruned to eliminate duplicates Z: 27 14.517 1.917 0.527 0.342 0.808 0.654 CA 1.431 27 residues pruned to eliminate duplicates Z: 65 28.246 2.046 0.618 0.447 0.859 0.609 CA 1.311 65 residues pruned to eliminate duplicates Z: 39 23.777 1.987 0.502 0.471 0.947 0.553 CA 1.404 39 residues pruned to eliminate duplicates Z: 29 19.486 2.008 0.539 0.462 0.893 0.536 CA 1.387 29 residues pruned to eliminate duplicates Z: 38 23.932 2.027 0.575 0.455 0.892 0.541 CA 1.447 38 residues pruned to eliminate duplicates Z: 40 22.750 1.993 0.574 0.433 0.897 0.513 CA 1.387 40 residues pruned to eliminate duplicates Z: 36 21.662 2.079 0.793 0.442 0.886 0.600 CA 1.177 36 residues pruned to eliminate duplicates Z: 14 9.296 1.996 0.487 0.419 0.769 0.538 CA 1.228 14 residues pruned to eliminate duplicates Z: 67 28.705 2.071 0.675 0.411 0.864 0.515 CA 1.295 67 residues pruned to eliminate duplicates Z: 10 10.089 1.983 0.642 0.531 0.889 0.333 CA 1.127 10 residues pruned to eliminate duplicates Z: 75 31.092 2.022 0.659 0.446 0.878 0.595 CA 1.296 75 residues pruned to eliminate duplicates Z: 11 10.781 1.938 0.609 0.558 0.800 0.500 CA 1.292 11 residues pruned to eliminate duplicates Z: 45 16.451 1.920 0.539 0.391 0.864 0.500 CA 1.091 45 residues pruned to eliminate duplicates Z: 56 21.237 2.019 0.605 0.382 0.855 0.455 CA 1.172 56 residues pruned to eliminate duplicates Z: 37 21.894 2.091 0.730 0.462 0.917 0.583 CA 1.143 37 residues pruned to eliminate duplicates Z: 23 15.625 1.959 0.628 0.479 0.864 0.455 CA 1.235 23 residues pruned to eliminate duplicates Z: 23 11.885 1.859 0.741 0.427 0.727 0.545 CA 1.161 23 residues pruned to eliminate duplicates Z: 24 14.339 1.835 0.687 0.491 0.826 0.565 CA 1.179 24 residues pruned to eliminate duplicates Z: 42 17.736 1.980 0.603 0.387 0.854 0.488 CA 1.152 35 residues pruned to eliminate duplicates Z: 6 6.279 1.756 0.584 0.377 1.000 0.400 CA 1.152 Z: 7 3.174 1.624 0.674 0.375 0.833 0.333 CA 0.654 13 residues pruned to eliminate duplicates Z: 27 12.401 1.898 0.449 0.358 0.885 0.500 CA 1.166 27 residues pruned to eliminate duplicates Z: 27 12.882 1.853 0.441 0.383 0.885 0.654 CA 1.211 17 residues pruned to eliminate duplicates Z: 6 4.100 1.749 0.257 0.479 1.000 0.600 CA 0.852 Z: 9 5.150 1.639 0.356 0.487 0.875 0.625 CA 0.949 15 residues pruned to eliminate duplicates Z: 37 19.540 2.019 0.706 0.432 0.889 0.472 CA 1.142 37 residues pruned to eliminate duplicates Z: 58 21.412 1.954 0.584 0.437 0.860 0.526 CA 1.138 58 residues pruned to eliminate duplicates Z: 11 13.507 1.934 0.596 0.515 1.000 0.700 CA 1.364 11 residues pruned to eliminate duplicates Z: 51 20.858 1.935 0.502 0.416 0.900 0.560 CA 1.231 51 residues pruned to eliminate duplicates Z: 43 20.374 1.985 0.683 0.425 0.905 0.595 CA 1.125 43 residues pruned to eliminate duplicates Z: 22 13.107 1.754 0.723 0.414 0.905 0.619 CA 1.145 22 residues pruned to eliminate duplicates Z: 25 16.712 1.984 0.592 0.460 0.958 0.625 CA 1.174 25 residues pruned to eliminate duplicates Z: 41 18.613 1.981 0.642 0.390 0.950 0.500 CA 1.070 41 residues pruned to eliminate duplicates Z: 43 17.204 1.966 0.424 0.420 0.929 0.548 CA 1.110 43 residues pruned to eliminate duplicates Z: 11 14.451 1.907 0.607 0.628 0.900 0.700 CB 1.468 Z: 7 3.945 1.771 -0.153 0.395 1.000 0.500 N 1.198 7 residues pruned to eliminate duplicates Z: 10 11.927 1.889 0.767 0.593 0.778 0.667 CB 1.401 10 residues pruned to eliminate duplicates Z: 21 15.204 1.863 0.897 0.354 0.900 0.600 CA 1.252 11 residues pruned to eliminate duplicates 406 residues left after pruning, divided into chains as follows: A: 56 B: 17 C: 134 D: 142 E: 32 F: 25 CC for partial structure against native data = 35.09 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.524, Connect. = 0.709 for dens.mod. cycle 1 = 0.300, Contrast = 0.593, Connect. = 0.730 for dens.mod. cycle 2 = 0.300, Contrast = 0.726, Connect. = 0.764 for dens.mod. cycle 3 = 0.300, Contrast = 0.735, Connect. = 0.767 for dens.mod. cycle 4 = 0.300, Contrast = 0.745, Connect. = 0.768 for dens.mod. cycle 5 = 0.300, Contrast = 0.748, Connect. = 0.770 for dens.mod. cycle 6 = 0.300, Contrast = 0.750, Connect. = 0.771 for dens.mod. cycle 7 = 0.300, Contrast = 0.750, Connect. = 0.773 for dens.mod. cycle 8 = 0.300, Contrast = 0.751, Connect. = 0.773 for dens.mod. cycle 9 = 0.300, Contrast = 0.750, Connect. = 0.774 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2132 peaks > 0.5 sigma used to seed fragment search Space for about 624 unique residues taking solvent into account 453 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 49 27.732 2.017 0.767 0.429 0.896 0.583 CA 1.350 B: 13 5.448 1.751 0.768 0.375 0.667 0.417 CB 0.870 C: 50 19.546 1.922 0.554 0.344 0.837 0.571 CB 1.323 D: 17 12.870 1.881 0.597 0.504 0.938 0.688 CB 1.138 17 residues pruned to eliminate duplicates E: 9 8.630 1.535 0.670 0.726 0.875 0.375 CA 1.110 F: 26 15.003 1.984 0.547 0.368 0.840 0.600 CA 1.340 26 residues pruned to eliminate duplicates G: 40 21.874 1.973 0.645 0.397 0.897 0.513 CB 1.341 H: 16 13.926 1.809 0.732 0.525 0.933 0.467 CA 1.200 11 residues pruned to eliminate duplicates I: 79 32.207 2.045 0.630 0.446 0.897 0.577 CA 1.289 48 residues pruned to eliminate duplicates J: 6 5.457 1.868 0.305 0.517 0.800 0.600 N 1.231 K: 24 15.957 1.945 0.520 0.442 0.913 0.696 CA 1.309 24 residues pruned to eliminate duplicates L: 39 19.571 1.948 0.531 0.405 0.868 0.632 CA 1.354 39 residues pruned to eliminate duplicates M: 17 12.514 1.906 0.579 0.403 0.812 0.625 CA 1.417 N: 20 15.701 2.016 0.535 0.417 0.947 0.526 CA 1.340 O: 7 4.567 1.554 0.063 0.789 1.000 0.833 CA 0.876 7 residues pruned to eliminate duplicates P: 34 16.464 1.940 0.404 0.412 0.818 0.485 CA 1.410 17 residues pruned to eliminate duplicates Q: 9 5.669 1.523 0.492 0.453 0.875 0.750 CB 1.057 R: 53 22.804 1.999 0.518 0.392 0.846 0.558 CA 1.382 35 residues pruned to eliminate duplicates S: 8 7.081 1.734 0.327 0.431 1.000 0.429 CA 1.248 8 residues pruned to eliminate duplicates T: 15 16.510 2.068 0.741 0.526 0.857 0.571 CA 1.394 15 residues pruned to eliminate duplicates U: 10 7.217 1.873 0.468 0.519 0.667 0.556 CA 1.288 10 residues pruned to eliminate duplicates V: 36 21.581 1.991 0.615 0.444 0.800 0.629 CB 1.501 36 residues pruned to eliminate duplicates W: 30 14.581 1.851 0.422 0.401 0.862 0.448 CB 1.324 9 residues pruned to eliminate duplicates X: 47 21.866 1.839 0.566 0.449 0.891 0.522 CA 1.324 30 residues pruned to eliminate duplicates Y: 14 10.961 1.710 0.386 0.488 0.923 0.692 CA 1.406 14 residues pruned to eliminate duplicates Z: 24 11.444 1.847 0.499 0.411 0.870 0.522 CA 1.088 24 residues pruned to eliminate duplicates Z: 11 14.754 1.949 0.647 0.616 1.000 0.600 CA 1.302 11 residues pruned to eliminate duplicates Z: 10 9.926 1.839 0.481 0.473 0.889 0.667 CB 1.405 10 residues pruned to eliminate duplicates Z: 9 6.850 1.756 0.391 0.565 0.750 0.750 CA 1.241 Z: 15 11.251 1.865 0.623 0.483 0.714 0.714 CA 1.416 15 residues pruned to eliminate duplicates Z: 12 7.075 1.742 0.402 0.499 0.818 0.727 CA 1.069 12 residues pruned to eliminate duplicates Z: 49 17.712 1.988 0.524 0.326 0.833 0.521 CA 1.226 23 residues pruned to eliminate duplicates Z: 15 10.376 1.860 0.414 0.516 0.786 0.714 CB 1.321 15 residues pruned to eliminate duplicates Z: 13 8.450 1.968 0.263 0.350 0.833 0.667 CA 1.386 Z: 14 6.656 1.795 0.144 0.417 0.769 0.615 CB 1.275 14 residues pruned to eliminate duplicates Z: 26 12.793 1.962 0.458 0.378 0.880 0.600 CA 1.157 12 residues pruned to eliminate duplicates Z: 51 25.844 1.990 0.711 0.420 0.900 0.560 CA 1.297 51 residues pruned to eliminate duplicates Z: 27 12.219 2.000 0.349 0.319 0.923 0.500 CA 1.175 27 residues pruned to eliminate duplicates Z: 10 14.984 2.069 0.686 0.523 1.000 0.778 CA 1.400 10 residues pruned to eliminate duplicates Z: 16 9.268 1.778 0.450 0.400 0.933 0.600 CB 1.105 Z: 24 14.944 1.984 0.509 0.438 0.870 0.609 CB 1.277 24 residues pruned to eliminate duplicates Z: 24 16.108 2.023 0.367 0.352 0.957 0.565 CB 1.491 24 residues pruned to eliminate duplicates Z: 8 8.856 1.612 0.663 0.737 1.000 0.429 CA 1.009 8 residues pruned to eliminate duplicates Z: 7 5.375 1.671 0.434 0.620 1.000 0.667 CB 0.818 Z: 23 18.423 1.834 0.643 0.470 0.955 0.636 CA 1.408 16 residues pruned to eliminate duplicates Z: 8 5.855 1.725 0.297 0.445 0.857 0.429 CB 1.222 Z: 20 12.827 1.999 0.620 0.392 0.947 0.474 CA 1.076 20 residues pruned to eliminate duplicates Z: 36 21.198 2.007 0.656 0.479 0.914 0.514 CA 1.204 36 residues pruned to eliminate duplicates Z: 6 6.143 1.752 0.231 0.556 1.000 0.600 CA 1.206 Z: 25 15.485 1.949 0.591 0.374 0.917 0.583 CA 1.272 35 residues pruned to eliminate duplicates Z: 7 7.433 1.792 0.386 0.642 0.833 0.667 CB 1.283 Z: 10 4.149 1.693 0.024 0.314 0.778 0.333 CA 1.261 10 residues pruned to eliminate duplicates Z: 12 9.463 1.912 0.303 0.502 0.818 0.545 N 1.398 12 residues pruned to eliminate duplicates Z: 7 3.764 1.831 -0.075 0.648 0.667 0.500 CB 1.186 7 residues pruned to eliminate duplicates Z: 18 10.971 1.925 0.481 0.439 0.882 0.529 CB 1.127 7 residues pruned to eliminate duplicates Z: 10 10.747 1.940 0.659 0.517 0.778 0.778 CA 1.407 10 residues pruned to eliminate duplicates Z: 18 13.579 1.943 0.679 0.497 0.824 0.588 CA 1.230 18 residues pruned to eliminate duplicates Z: 39 21.510 2.036 0.682 0.375 0.868 0.526 CA 1.342 39 residues pruned to eliminate duplicates Z: 23 13.624 1.963 0.751 0.307 0.909 0.545 CA 1.152 23 residues pruned to eliminate duplicates Z: 13 9.474 2.080 0.542 0.265 0.833 0.417 CA 1.338 13 residues pruned to eliminate duplicates Z: 6 4.199 1.574 0.312 0.645 1.000 0.800 O 0.795 Z: 6 3.966 1.487 0.727 0.770 1.000 0.800 CA 0.544 6 residues pruned to eliminate duplicates Z: 6 7.762 1.613 0.765 0.642 0.800 0.600 N 1.334 Z: 16 11.488 1.958 0.494 0.490 0.800 0.733 CA 1.280 16 residues pruned to eliminate duplicates Z: 30 14.457 1.912 0.467 0.385 0.931 0.517 CA 1.161 30 residues pruned to eliminate duplicates Z: 32 16.867 1.821 0.601 0.452 0.968 0.516 CA 1.128 20 residues pruned to eliminate duplicates Z: 97 26.101 1.933 0.501 0.293 0.854 0.521 CA 1.355 86 residues pruned to eliminate duplicates Z: 6 4.546 1.582 -0.161 0.798 1.000 1.000 CB 1.180 Z: 53 18.509 1.944 0.563 0.307 0.846 0.481 CA 1.238 53 residues pruned to eliminate duplicates Z: 77 24.498 1.970 0.585 0.356 0.868 0.579 CA 1.210 77 residues pruned to eliminate duplicates Z: 6 2.373 1.469 0.301 0.528 0.800 0.600 C 0.676 6 residues pruned to eliminate duplicates Z: 14 9.142 1.775 0.651 0.417 1.000 0.769 CB 0.943 14 residues pruned to eliminate duplicates Z: 10 15.532 1.949 0.731 0.563 1.000 0.667 CB 1.444 10 residues pruned to eliminate duplicates Z: 9 2.696 1.600 0.019 0.366 0.875 0.625 CB 0.771 Z: 9 3.400 1.458 0.839 0.292 0.750 0.375 CB 0.755 Z: 7 6.485 1.811 0.475 0.668 1.000 0.667 CA 0.849 7 residues pruned to eliminate duplicates Z: 70 25.699 2.055 0.526 0.387 0.913 0.551 CA 1.217 70 residues pruned to eliminate duplicates Z: 27 10.920 2.007 0.200 0.307 0.846 0.500 CA 1.304 27 residues pruned to eliminate duplicates Z: 15 11.413 1.921 0.836 0.335 0.786 0.571 CA 1.319 15 residues pruned to eliminate duplicates Z: 27 19.102 2.054 0.492 0.391 0.885 0.654 CB 1.551 27 residues pruned to eliminate duplicates Z: 40 20.896 1.972 0.634 0.385 0.897 0.513 CA 1.307 40 residues pruned to eliminate duplicates Z: 6 9.741 1.613 0.830 0.776 1.000 0.400 CA 1.156 6 residues pruned to eliminate duplicates Z: 14 10.787 1.900 0.638 0.446 0.923 0.615 CA 1.101 14 residues pruned to eliminate duplicates Z: 17 12.736 1.926 0.408 0.453 0.938 0.562 CB 1.315 Z: 8 12.949 1.972 0.637 0.514 1.000 0.714 N 1.495 6 residues pruned to eliminate duplicates Z: 29 20.327 2.044 0.748 0.437 0.857 0.643 CB 1.338 29 residues pruned to eliminate duplicates Z: 6 10.310 2.011 0.549 0.638 1.000 0.600 CA 1.300 6 residues pruned to eliminate duplicates Z: 41 21.285 2.004 0.709 0.388 0.925 0.600 CA 1.196 41 residues pruned to eliminate duplicates Z: 8 4.190 1.463 0.334 0.593 0.714 0.571 C 1.040 Z: 20 12.634 1.931 0.470 0.418 0.842 0.579 CA 1.320 20 residues pruned to eliminate duplicates Z: 17 14.392 1.871 0.774 0.459 0.875 0.562 CA 1.292 17 residues pruned to eliminate duplicates Z: 14 7.547 1.950 0.331 0.298 0.923 0.385 CA 1.095 14 residues pruned to eliminate duplicates Z: 7 4.397 1.682 0.679 0.639 1.000 0.667 CA 0.558 Z: 7 6.790 1.505 0.564 0.639 1.000 0.833 CB 1.034 Z: 6 7.977 1.629 0.946 0.622 0.800 0.800 N 1.254 6 residues pruned to eliminate duplicates Z: 36 14.770 1.871 0.544 0.380 0.800 0.486 CA 1.228 36 residues pruned to eliminate duplicates Z: 56 21.946 1.894 0.524 0.377 0.855 0.455 CA 1.368 56 residues pruned to eliminate duplicates Z: 44 20.218 1.936 0.553 0.415 0.837 0.558 CB 1.339 49 residues pruned to eliminate duplicates Z: 8 3.766 1.469 0.318 0.316 0.857 0.714 CB 1.051 Z: 29 14.403 1.843 0.601 0.390 0.893 0.607 CA 1.161 29 residues pruned to eliminate duplicates Z: 15 9.750 1.859 0.616 0.392 0.929 0.429 CA 1.047 15 residues pruned to eliminate duplicates Z: 9 5.805 1.534 0.517 0.395 1.000 0.625 CB 0.986 9 residues pruned to eliminate duplicates Z: 10 12.296 1.857 0.996 0.658 0.889 0.778 CA 1.074 9 residues pruned to eliminate duplicates Z: 26 14.993 1.896 0.557 0.424 0.840 0.600 CA 1.309 24 residues pruned to eliminate duplicates Z: 28 15.962 1.927 0.522 0.468 0.889 0.556 CB 1.217 28 residues pruned to eliminate duplicates Z: 29 15.629 1.906 0.611 0.410 0.857 0.643 CA 1.233 29 residues pruned to eliminate duplicates Z: 14 8.676 2.021 0.210 0.328 0.923 0.615 CA 1.287 14 residues pruned to eliminate duplicates Z: 74 29.894 2.038 0.614 0.432 0.890 0.534 CA 1.282 74 residues pruned to eliminate duplicates Z: 9 5.581 1.748 0.121 0.419 1.000 0.500 CA 1.095 9 residues pruned to eliminate duplicates Z: 20 13.797 1.911 0.657 0.368 0.842 0.684 CB 1.368 20 residues pruned to eliminate duplicates Z: 31 16.467 2.018 0.527 0.428 0.800 0.533 CA 1.315 31 residues pruned to eliminate duplicates Z: 23 13.058 1.905 0.466 0.433 0.818 0.455 CA 1.306 23 residues pruned to eliminate duplicates Z: 19 8.522 1.775 0.357 0.377 0.833 0.611 CB 1.142 19 residues pruned to eliminate duplicates Z: 16 9.683 1.853 0.403 0.360 1.000 0.533 CA 1.118 16 residues pruned to eliminate duplicates Z: 13 16.646 1.958 0.948 0.533 0.917 0.667 CA 1.331 13 residues pruned to eliminate duplicates Z: 10 4.325 1.882 0.147 0.398 0.667 0.444 CA 1.114 10 residues pruned to eliminate duplicates Z: 46 20.319 1.987 0.608 0.346 0.867 0.467 CA 1.292 46 residues pruned to eliminate duplicates Z: 18 6.912 1.813 0.327 0.394 0.882 0.588 CB 0.884 18 residues pruned to eliminate duplicates Z: 16 9.535 1.843 0.457 0.482 0.867 0.600 CA 1.077 17 residues pruned to eliminate duplicates Z: 7 13.089 1.916 0.787 0.691 1.000 0.667 CB 1.311 11 residues pruned to eliminate duplicates Z: 6 8.320 1.637 1.069 0.864 1.000 1.000 CA 0.805 6 residues pruned to eliminate duplicates Z: 8 13.661 2.114 0.776 0.532 1.000 0.857 CA 1.333 8 residues pruned to eliminate duplicates Z: 22 12.101 1.918 0.303 0.352 0.952 0.524 CB 1.302 22 residues pruned to eliminate duplicates Z: 9 9.171 1.792 0.214 0.538 1.000 0.875 CB 1.436 9 residues pruned to eliminate duplicates Z: 20 15.490 1.976 0.622 0.517 0.947 0.632 CA 1.151 20 residues pruned to eliminate duplicates Z: 21 13.901 2.014 0.387 0.423 0.900 0.600 CB 1.339 21 residues pruned to eliminate duplicates Z: 12 10.939 1.807 0.620 0.472 0.909 0.545 CA 1.275 12 residues pruned to eliminate duplicates Z: 20 9.971 1.770 0.325 0.422 0.895 0.421 CB 1.183 20 residues pruned to eliminate duplicates Z: 13 4.888 1.716 0.408 0.354 0.750 0.583 CA 0.912 13 residues pruned to eliminate duplicates Z: 44 21.113 1.979 0.565 0.411 0.907 0.581 CB 1.258 44 residues pruned to eliminate duplicates Z: 30 17.313 1.947 0.576 0.391 0.897 0.655 CB 1.312 30 residues pruned to eliminate duplicates Z: 54 25.809 1.927 0.687 0.420 0.906 0.623 CA 1.308 54 residues pruned to eliminate duplicates Z: 12 10.611 1.714 0.431 0.502 1.000 0.545 CB 1.302 12 residues pruned to eliminate duplicates Z: 6 5.552 1.627 0.281 0.639 1.000 0.800 CB 1.047 6 residues pruned to eliminate duplicates Z: 27 12.607 1.978 0.577 0.312 0.885 0.500 CA 1.104 27 residues pruned to eliminate duplicates Z: 42 18.001 1.950 0.631 0.385 0.927 0.585 CA 1.078 42 residues pruned to eliminate duplicates 7 1.961 1.352 0.188 0.637 1.000 0.667 CB 0.439 ? Z: 22 13.358 1.866 0.501 0.440 0.857 0.571 CA 1.292 22 residues pruned to eliminate duplicates Z: 28 18.495 1.935 0.669 0.379 0.889 0.519 CA 1.410 28 residues pruned to eliminate duplicates Z: 8 8.435 1.918 0.544 0.420 0.857 0.571 N 1.366 8 residues pruned to eliminate duplicates Z: 19 14.914 2.065 0.628 0.317 0.889 0.444 CA 1.439 19 residues pruned to eliminate duplicates Z: 20 14.606 2.019 0.498 0.458 0.947 0.579 CA 1.221 20 residues pruned to eliminate duplicates Z: 12 8.343 1.812 0.494 0.366 1.000 0.545 CA 1.073 12 residues pruned to eliminate duplicates Z: 16 15.458 1.993 0.531 0.619 0.867 0.800 CA 1.349 16 residues pruned to eliminate duplicates Z: 6 2.888 1.321 0.529 0.476 0.800 0.400 CA 0.820 Z: 21 16.891 2.067 0.669 0.416 0.900 0.650 CA 1.328 21 residues pruned to eliminate duplicates Z: 14 7.244 1.613 0.401 0.565 0.846 0.615 CB 0.986 8 residues pruned to eliminate duplicates Z: 18 13.041 2.008 0.324 0.494 0.882 0.529 CB 1.357 18 residues pruned to eliminate duplicates Z: 59 23.707 1.936 0.599 0.402 0.845 0.534 CA 1.320 65 residues pruned to eliminate duplicates Z: 14 9.340 1.769 0.643 0.449 0.923 0.615 CB 1.017 14 residues pruned to eliminate duplicates Z: 9 6.845 1.913 0.115 0.418 0.875 0.750 CA 1.414 9 residues pruned to eliminate duplicates Z: 20 10.474 1.869 0.401 0.391 0.947 0.579 CA 1.087 12 residues pruned to eliminate duplicates Z: 26 17.546 1.795 0.622 0.467 0.960 0.520 CA 1.299 26 residues pruned to eliminate duplicates Z: 26 20.180 2.015 0.669 0.467 0.920 0.680 CB 1.349 26 residues pruned to eliminate duplicates Z: 6 4.271 1.477 0.300 0.498 0.800 0.600 CB 1.246 6 residues pruned to eliminate duplicates Z: 28 18.643 2.092 0.375 0.427 0.889 0.519 CA 1.515 28 residues pruned to eliminate duplicates Z: 25 17.078 1.952 0.555 0.521 0.917 0.625 CA 1.227 25 residues pruned to eliminate duplicates Z: 6 5.401 1.868 -0.049 0.832 1.000 1.000 CB 1.020 5 residues pruned to eliminate duplicates Z: 51 17.044 1.826 0.440 0.347 0.840 0.520 CA 1.289 51 residues pruned to eliminate duplicates Z: 6 4.360 1.663 0.593 0.552 0.800 0.800 CB 0.875 Z: 20 14.801 2.015 0.409 0.427 0.947 0.526 CA 1.363 20 residues pruned to eliminate duplicates Z: 10 10.104 2.028 0.688 0.468 0.889 0.778 CA 1.144 10 residues pruned to eliminate duplicates Z: 12 8.117 1.865 0.456 0.334 0.909 0.364 CB 1.189 12 residues pruned to eliminate duplicates Z: 6 6.257 1.575 0.300 0.636 1.000 0.600 O 1.203 7 residues pruned to eliminate duplicates Z: 11 5.120 1.734 0.177 0.434 0.900 0.500 CB 0.944 Z: 34 21.288 2.041 0.707 0.420 0.879 0.576 CA 1.316 34 residues pruned to eliminate duplicates Z: 23 8.032 1.812 0.370 0.246 0.727 0.545 CB 1.273 23 residues pruned to eliminate duplicates Z: 42 23.096 1.979 0.575 0.442 0.902 0.561 CA 1.362 42 residues pruned to eliminate duplicates Z: 7 2.583 1.551 0.116 0.640 0.833 0.667 CB 0.641 7 residues pruned to eliminate duplicates Z: 25 13.067 1.947 0.598 0.354 0.833 0.583 CA 1.204 25 residues pruned to eliminate duplicates Z: 29 21.956 1.998 0.855 0.465 0.893 0.571 CA 1.299 29 residues pruned to eliminate duplicates Z: 30 16.335 1.960 0.486 0.380 0.897 0.483 CA 1.321 30 residues pruned to eliminate duplicates Z: 28 13.630 1.911 0.432 0.371 0.815 0.519 CA 1.350 28 residues pruned to eliminate duplicates Z: 25 18.135 1.947 0.857 0.440 0.833 0.625 CB 1.306 25 residues pruned to eliminate duplicates Z: 20 12.191 2.000 0.472 0.417 0.842 0.526 CA 1.230 20 residues pruned to eliminate duplicates Z: 27 14.699 1.941 0.510 0.345 0.923 0.577 CA 1.260 27 residues pruned to eliminate duplicates Z: 7 6.033 1.750 0.447 0.385 1.000 0.500 CA 1.099 7 residues pruned to eliminate duplicates Z: 32 16.161 1.852 0.608 0.365 0.968 0.645 CA 1.164 32 residues pruned to eliminate duplicates Z: 8 3.122 1.685 0.616 0.276 0.714 0.429 CB 0.781 Z: 18 11.316 1.795 0.440 0.343 0.941 0.529 CB 1.339 18 residues pruned to eliminate duplicates Z: 32 15.101 1.968 0.403 0.339 0.806 0.484 CA 1.452 32 residues pruned to eliminate duplicates Z: 31 12.082 1.730 0.204 0.422 0.933 0.433 CB 1.231 31 residues pruned to eliminate duplicates Z: 7 11.056 1.901 0.600 0.595 0.833 0.500 CA 1.626 7 residues pruned to eliminate duplicates Z: 25 14.932 1.924 0.487 0.484 0.875 0.458 CA 1.237 25 residues pruned to eliminate duplicates Z: 10 5.092 1.745 0.284 0.371 0.889 0.556 CA 0.978 10 residues pruned to eliminate duplicates Z: 32 16.570 1.990 0.516 0.421 0.871 0.581 CA 1.230 32 residues pruned to eliminate duplicates Z: 6 4.507 1.506 0.434 0.554 1.000 0.800 CA 0.885 6 residues pruned to eliminate duplicates Z: 13 8.310 1.873 0.315 0.408 0.750 0.750 N 1.430 13 residues pruned to eliminate duplicates Z: 9 10.315 1.870 0.657 0.593 1.000 0.875 CA 1.077 10 residues pruned to eliminate duplicates Z: 9 2.283 1.655 -0.239 0.291 0.875 0.500 CB 0.926 9 residues pruned to eliminate duplicates Z: 34 10.423 1.783 0.343 0.343 0.727 0.424 CB 1.236 24 residues pruned to eliminate duplicates Z: 7 8.578 1.787 1.251 0.538 0.833 0.667 CA 1.006 Z: 11 11.695 2.030 0.477 0.594 0.800 0.500 CB 1.409 11 residues pruned to eliminate duplicates Z: 10 8.930 1.788 0.223 0.496 1.000 0.667 CA 1.367 10 residues pruned to eliminate duplicates Z: 10 12.665 2.079 0.548 0.405 0.889 0.444 CA 1.630 10 residues pruned to eliminate duplicates Z: 23 12.256 1.747 0.433 0.483 0.818 0.409 CA 1.297 23 residues pruned to eliminate duplicates Z: 29 14.602 1.888 0.489 0.399 0.786 0.643 CA 1.389 29 residues pruned to eliminate duplicates Z: 9 9.592 1.702 0.997 0.431 0.875 0.625 CA 1.225 9 residues pruned to eliminate duplicates Z: 8 6.005 1.842 0.369 0.507 0.857 0.571 CA 1.043 8 residues pruned to eliminate duplicates Z: 11 12.039 1.817 0.876 0.592 0.900 0.500 CA 1.136 11 residues pruned to eliminate duplicates Z: 25 14.759 1.913 0.438 0.411 0.917 0.708 CA 1.312 25 residues pruned to eliminate duplicates Z: 13 4.315 1.658 0.392 0.193 0.750 0.417 CB 1.039 9 residues pruned to eliminate duplicates Z: 12 8.179 1.854 0.372 0.503 1.000 0.727 CA 0.966 12 residues pruned to eliminate duplicates Z: 16 9.627 1.906 0.550 0.300 0.867 0.467 CA 1.213 16 residues pruned to eliminate duplicates Z: 14 10.578 1.748 0.765 0.434 0.923 0.385 CA 1.103 14 residues pruned to eliminate duplicates Z: 25 15.281 1.992 0.388 0.373 0.917 0.500 CA 1.411 25 residues pruned to eliminate duplicates Z: 8 9.365 1.770 0.485 0.593 1.000 0.714 CA 1.232 8 residues pruned to eliminate duplicates Z: 20 10.857 1.787 0.377 0.453 0.895 0.632 CA 1.187 20 residues pruned to eliminate duplicates Z: 26 13.376 1.987 0.532 0.335 0.920 0.720 CA 1.145 27 residues pruned to eliminate duplicates Z: 6 2.274 1.583 0.837 0.256 0.600 0.400 CA 0.771 Z: 6 6.483 1.636 0.635 0.575 0.800 0.800 CA 1.261 6 residues pruned to eliminate duplicates Z: 37 20.387 1.980 0.550 0.400 0.972 0.556 CA 1.265 37 residues pruned to eliminate duplicates Z: 44 21.768 1.951 0.400 0.425 0.907 0.605 CB 1.448 44 residues pruned to eliminate duplicates Z: 51 17.768 1.943 0.434 0.326 0.900 0.600 CA 1.214 51 residues pruned to eliminate duplicates Z: 16 6.064 1.675 0.546 0.307 0.800 0.400 CB 0.937 16 residues pruned to eliminate duplicates Z: 13 12.837 1.998 0.421 0.465 0.917 0.750 CB 1.476 13 residues pruned to eliminate duplicates Z: 8 4.370 1.659 0.065 0.412 0.714 0.429 O 1.435 Z: 14 3.570 1.557 0.621 0.336 0.538 0.385 CB 0.872 9 residues pruned to eliminate duplicates Z: 6 6.397 1.463 0.370 0.786 1.000 0.800 O 1.110 6 residues pruned to eliminate duplicates Z: 9 5.272 1.790 0.043 0.404 0.875 0.500 CB 1.262 9 residues pruned to eliminate duplicates Z: 40 19.585 1.970 0.568 0.357 0.872 0.590 CA 1.359 40 residues pruned to eliminate duplicates Z: 13 5.783 1.682 0.243 0.424 0.833 0.667 CA 1.037 13 residues pruned to eliminate duplicates Z: 57 20.169 2.042 0.444 0.367 0.875 0.500 CA 1.205 57 residues pruned to eliminate duplicates Z: 7 5.484 1.653 -0.067 0.643 1.000 0.667 C 1.270 7 residues pruned to eliminate duplicates Z: 10 5.891 1.774 0.550 0.588 0.778 0.667 CB 0.844 10 residues pruned to eliminate duplicates Z: 14 6.411 1.912 0.284 0.308 0.846 0.462 CB 1.060 14 residues pruned to eliminate duplicates Z: 12 3.741 1.572 0.363 0.313 0.727 0.364 CB 0.891 12 residues pruned to eliminate duplicates Z: 10 2.561 1.619 0.498 0.194 0.667 0.556 CB 0.760 10 residues pruned to eliminate duplicates Z: 17 9.285 1.771 0.619 0.449 0.938 0.688 CA 0.910 17 residues pruned to eliminate duplicates Z: 15 10.449 1.970 0.450 0.402 0.857 0.500 CB 1.265 15 residues pruned to eliminate duplicates Z: 7 4.483 1.763 0.224 0.527 0.833 0.500 CB 0.991 7 residues pruned to eliminate duplicates Z: 8 5.942 1.717 0.387 0.422 0.857 0.857 CA 1.193 Z: 13 8.328 1.720 0.477 0.345 1.000 0.667 CA 1.120 13 residues pruned to eliminate duplicates Z: 19 12.418 1.787 0.514 0.392 0.944 0.611 CA 1.285 19 residues pruned to eliminate duplicates Z: 24 11.884 1.829 0.477 0.318 0.957 0.522 CA 1.173 41 residues pruned to eliminate duplicates Z: 8 10.753 1.834 0.751 0.538 1.000 0.714 CA 1.219 8 residues pruned to eliminate duplicates Z: 27 13.388 1.999 0.434 0.387 0.885 0.615 CA 1.167 27 residues pruned to eliminate duplicates Z: 18 11.815 1.960 0.550 0.397 0.824 0.294 CA 1.277 18 residues pruned to eliminate duplicates Z: 16 9.414 1.692 0.467 0.354 0.867 0.600 CA 1.323 16 residues pruned to eliminate duplicates Z: 11 6.540 1.687 0.572 0.453 0.900 0.500 CB 0.909 11 residues pruned to eliminate duplicates Z: 7 3.157 1.520 0.254 0.471 0.667 0.500 CA 1.045 7 residues pruned to eliminate duplicates Z: 8 9.680 1.744 0.800 0.809 0.857 0.571 CA 1.038 8 residues pruned to eliminate duplicates Z: 45 23.451 1.962 0.739 0.412 0.955 0.568 CA 1.189 45 residues pruned to eliminate duplicates Z: 15 7.550 1.621 0.464 0.409 0.929 0.643 CA 1.007 15 residues pruned to eliminate duplicates Z: 46 23.417 1.941 0.578 0.423 0.889 0.644 CB 1.389 46 residues pruned to eliminate duplicates Z: 6 4.161 1.761 0.585 0.328 1.000 0.600 CB 0.805 Z: 13 11.790 1.814 0.736 0.622 0.917 0.750 CA 1.051 13 residues pruned to eliminate duplicates Z: 8 3.267 1.478 0.473 0.435 0.714 0.429 CB 0.849 Z: 7 2.388 1.526 -0.181 0.537 0.833 0.667 CB 0.903 7 residues pruned to eliminate duplicates Z: 26 19.767 1.975 0.892 0.470 0.960 0.360 CA 1.136 48 residues pruned to eliminate duplicates Z: 34 16.169 2.016 0.463 0.393 0.939 0.545 CA 1.138 34 residues pruned to eliminate duplicates Z: 37 16.408 1.907 0.383 0.353 0.861 0.639 CA 1.413 37 residues pruned to eliminate duplicates Z: 9 4.303 1.699 -0.165 0.403 0.875 0.375 C 1.358 Z: 6 2.043 1.629 0.284 0.416 0.600 0.400 CB 0.795 Z: 27 14.431 1.891 0.475 0.452 0.923 0.615 CA 1.154 27 residues pruned to eliminate duplicates Z: 62 21.302 1.888 0.463 0.417 0.852 0.492 CB 1.263 62 residues pruned to eliminate duplicates Z: 24 13.740 1.940 0.662 0.360 0.870 0.522 CA 1.189 24 residues pruned to eliminate duplicates Z: 7 5.836 1.897 0.433 0.457 0.667 0.500 CA 1.373 7 residues pruned to eliminate duplicates Z: 9 13.733 1.998 0.842 0.551 1.000 0.750 CA 1.256 9 residues pruned to eliminate duplicates Z: 13 16.629 2.078 0.913 0.487 0.917 0.667 CA 1.336 13 residues pruned to eliminate duplicates Z: 15 11.221 1.853 0.507 0.550 0.857 0.571 CA 1.194 15 residues pruned to eliminate duplicates Z: 24 12.314 1.840 0.203 0.401 0.870 0.565 CB 1.481 24 residues pruned to eliminate duplicates Z: 8 11.124 1.980 0.746 0.530 1.000 0.857 CB 1.182 8 residues pruned to eliminate duplicates Z: 7 3.111 1.493 0.654 0.524 0.833 0.667 CA 0.602 Z: 29 19.584 2.061 0.632 0.400 0.857 0.643 CA 1.425 29 residues pruned to eliminate duplicates Z: 26 11.432 1.983 0.394 0.356 0.840 0.560 CA 1.151 26 residues pruned to eliminate duplicates Z: 16 10.224 1.941 0.642 0.389 0.800 0.600 CA 1.164 16 residues pruned to eliminate duplicates Z: 8 3.180 1.639 0.352 0.309 0.714 0.571 CA 0.939 Z: 17 8.197 1.801 0.360 0.345 0.750 0.500 CB 1.320 17 residues pruned to eliminate duplicates Z: 31 15.683 1.931 0.603 0.370 0.800 0.533 CB 1.329 31 residues pruned to eliminate duplicates Z: 10 4.104 1.634 0.205 0.388 0.778 0.444 CB 1.005 Z: 6 2.992 1.691 -0.312 0.525 1.000 0.800 CB 1.124 Z: 8 6.501 1.543 0.672 0.608 1.000 0.714 CA 0.860 8 residues pruned to eliminate duplicates Z: 9 3.420 1.711 0.251 0.230 0.875 0.375 CA 0.884 9 residues pruned to eliminate duplicates 6 1.606 1.549 -0.087 0.140 0.800 0.400 CB 0.991 ? Using tripeptides from previous cycle as seeds Z: 11 14.949 1.991 0.830 0.517 0.900 0.800 CA 1.418 11 residues pruned to eliminate duplicates Z: 6 11.625 1.995 1.193 0.503 1.000 0.600 CB 1.185 6 residues pruned to eliminate duplicates Z: 27 15.573 1.996 0.463 0.402 0.962 0.692 CA 1.206 27 residues pruned to eliminate duplicates Z: 6 5.987 1.544 0.980 0.676 1.000 1.000 CA 0.745 6 residues pruned to eliminate duplicates Z: 10 15.100 1.977 0.888 0.567 1.000 0.778 CA 1.264 10 residues pruned to eliminate duplicates Z: 6 3.851 1.863 0.639 0.362 0.800 0.400 CA 0.818 6 residues pruned to eliminate duplicates Z: 42 19.230 1.926 0.608 0.393 0.854 0.610 CA 1.272 42 residues pruned to eliminate duplicates Z: 27 15.620 2.011 0.523 0.404 0.962 0.577 CA 1.149 27 residues pruned to eliminate duplicates Z: 34 18.423 1.956 0.628 0.431 0.939 0.576 CA 1.152 34 residues pruned to eliminate duplicates Z: 36 17.869 1.888 0.651 0.408 0.943 0.514 CA 1.131 36 residues pruned to eliminate duplicates Z: 26 15.596 2.012 0.513 0.320 0.960 0.560 CA 1.301 26 residues pruned to eliminate duplicates Z: 14 8.694 2.036 0.329 0.328 0.846 0.538 CA 1.272 14 residues pruned to eliminate duplicates Z: 28 14.738 1.926 0.581 0.341 0.963 0.519 CA 1.151 27 residues pruned to eliminate duplicates Z: 6 5.695 1.721 0.370 0.275 1.000 0.200 CA 1.394 6 residues pruned to eliminate duplicates Z: 10 9.938 1.914 0.544 0.414 0.889 0.667 CA 1.381 10 residues pruned to eliminate duplicates Z: 26 14.255 1.844 0.536 0.414 0.880 0.640 CB 1.251 26 residues pruned to eliminate duplicates Z: 24 17.223 1.857 0.601 0.483 0.913 0.609 CB 1.345 24 residues pruned to eliminate duplicates Z: 25 14.912 1.851 0.617 0.408 0.875 0.500 CB 1.281 25 residues pruned to eliminate duplicates Z: 23 17.911 1.897 0.616 0.452 0.955 0.500 CA 1.371 23 residues pruned to eliminate duplicates Z: 28 15.859 1.922 0.598 0.410 0.852 0.519 CA 1.282 28 residues pruned to eliminate duplicates Z: 22 8.526 1.724 0.590 0.300 0.762 0.476 CA 1.114 22 residues pruned to eliminate duplicates Z: 40 19.757 1.870 0.583 0.385 0.872 0.564 CA 1.385 40 residues pruned to eliminate duplicates Z: 30 14.506 1.862 0.486 0.384 0.862 0.483 CA 1.277 30 residues pruned to eliminate duplicates Z: 7 8.997 1.922 0.505 0.478 1.000 0.667 CA 1.299 7 residues pruned to eliminate duplicates Z: 30 14.178 1.890 0.387 0.429 0.828 0.586 CB 1.306 30 residues pruned to eliminate duplicates Z: 45 20.923 1.870 0.499 0.422 0.909 0.636 CA 1.342 45 residues pruned to eliminate duplicates Z: 41 19.285 1.881 0.496 0.414 0.900 0.550 CB 1.317 41 residues pruned to eliminate duplicates Z: 51 23.634 1.916 0.622 0.425 0.900 0.580 CB 1.292 54 residues pruned to eliminate duplicates Z: 6 4.567 1.673 0.261 0.333 1.000 1.000 CA 1.162 6 residues pruned to eliminate duplicates Z: 38 17.703 1.935 0.527 0.398 0.919 0.459 CA 1.193 38 residues pruned to eliminate duplicates Z: 38 17.028 1.929 0.401 0.360 0.946 0.432 CA 1.274 38 residues pruned to eliminate duplicates Z: 17 11.986 1.765 0.521 0.497 0.938 0.562 CA 1.194 17 residues pruned to eliminate duplicates Z: 8 12.878 2.040 0.377 0.526 1.000 0.714 CB 1.689 8 residues pruned to eliminate duplicates Z: 28 13.593 1.936 0.486 0.438 0.852 0.481 CA 1.138 28 residues pruned to eliminate duplicates Z: 27 16.847 1.968 0.463 0.440 0.962 0.538 CA 1.270 28 residues pruned to eliminate duplicates Z: 6 5.111 1.525 0.931 0.308 0.800 0.600 CA 1.201 6 residues pruned to eliminate duplicates Z: 9 6.663 1.892 0.586 0.327 0.875 0.500 CA 1.085 9 residues pruned to eliminate duplicates Z: 27 16.532 2.013 0.631 0.456 0.885 0.538 CA 1.168 27 residues pruned to eliminate duplicates Z: 19 15.610 2.073 0.522 0.418 0.944 0.556 CA 1.345 19 residues pruned to eliminate duplicates Z: 20 12.674 1.975 0.450 0.446 0.895 0.368 CA 1.199 20 residues pruned to eliminate duplicates Z: 15 9.929 2.044 0.345 0.375 0.857 0.429 CA 1.286 15 residues pruned to eliminate duplicates Z: 32 15.907 1.879 0.423 0.426 0.903 0.419 CA 1.278 28 residues pruned to eliminate duplicates Z: 8 4.851 1.732 0.464 0.340 0.857 0.286 CA 1.005 8 residues pruned to eliminate duplicates Z: 27 16.402 1.992 0.435 0.452 0.923 0.577 CB 1.280 27 residues pruned to eliminate duplicates Z: 20 14.557 2.011 0.717 0.387 0.947 0.632 CA 1.151 20 residues pruned to eliminate duplicates Z: 28 13.612 1.925 0.764 0.347 0.815 0.519 CA 1.118 28 residues pruned to eliminate duplicates Z: 29 17.732 1.914 0.590 0.443 0.929 0.464 CA 1.257 29 residues pruned to eliminate duplicates Z: 40 20.026 1.903 0.570 0.393 0.923 0.615 CA 1.302 40 residues pruned to eliminate duplicates Z: 28 20.077 1.966 0.647 0.480 0.926 0.519 CA 1.315 28 residues pruned to eliminate duplicates Z: 33 15.585 1.884 0.550 0.334 0.906 0.406 CA 1.247 33 residues pruned to eliminate duplicates Z: 24 16.349 1.985 0.714 0.408 0.913 0.609 CA 1.209 24 residues pruned to eliminate duplicates Z: 9 10.986 1.825 0.757 0.553 1.000 1.000 CA 1.150 9 residues pruned to eliminate duplicates Z: 27 12.102 1.833 0.419 0.343 0.885 0.577 CA 1.223 27 residues pruned to eliminate duplicates Z: 6 2.481 1.405 0.713 0.486 0.600 0.600 CA 0.779 6 residues pruned to eliminate duplicates Z: 13 5.983 1.630 0.305 0.247 0.833 0.250 N 1.304 13 residues pruned to eliminate duplicates Z: 11 5.578 1.779 0.312 0.287 0.900 0.500 CA 1.068 11 residues pruned to eliminate duplicates Z: 13 7.928 1.863 0.309 0.263 0.917 0.583 CB 1.342 13 residues pruned to eliminate duplicates Z: 42 20.524 2.040 0.586 0.391 0.854 0.585 CA 1.302 42 residues pruned to eliminate duplicates Z: 42 18.192 1.995 0.554 0.345 0.878 0.585 CA 1.234 42 residues pruned to eliminate duplicates Z: 56 17.040 1.994 0.456 0.301 0.836 0.436 CA 1.182 56 residues pruned to eliminate duplicates Z: 76 24.597 1.983 0.574 0.331 0.907 0.560 CA 1.208 76 residues pruned to eliminate duplicates Z: 22 17.153 2.047 0.575 0.381 1.000 0.714 CA 1.317 22 residues pruned to eliminate duplicates Z: 67 21.663 1.965 0.505 0.315 0.909 0.515 CA 1.218 67 residues pruned to eliminate duplicates Z: 66 25.905 2.006 0.590 0.378 0.923 0.554 CA 1.242 66 residues pruned to eliminate duplicates Z: 57 20.573 2.038 0.561 0.344 0.839 0.571 CA 1.220 57 residues pruned to eliminate duplicates Z: 41 23.436 2.057 0.685 0.377 0.950 0.550 CA 1.283 42 residues pruned to eliminate duplicates Z: 6 2.373 1.720 -0.068 0.221 0.800 0.400 CB 1.148 6 residues pruned to eliminate duplicates Z: 23 16.476 2.054 0.672 0.351 0.909 0.682 CA 1.323 23 residues pruned to eliminate duplicates Z: 59 19.687 1.979 0.505 0.319 0.862 0.517 CA 1.229 59 residues pruned to eliminate duplicates Z: 37 18.893 2.035 0.579 0.362 0.889 0.583 CA 1.278 37 residues pruned to eliminate duplicates Z: 12 16.889 2.096 0.748 0.555 1.000 0.727 CA 1.317 12 residues pruned to eliminate duplicates Z: 26 16.930 1.949 0.642 0.391 0.920 0.600 CA 1.291 25 residues pruned to eliminate duplicates 6 1.738 1.329 0.707 0.310 1.000 0.400 CA 0.423 ? Z: 6 4.320 1.499 0.780 0.381 1.000 0.600 CA 0.822 6 residues pruned to eliminate duplicates Z: 24 12.911 1.990 0.650 0.327 0.783 0.435 CA 1.267 24 residues pruned to eliminate duplicates Z: 25 15.801 2.061 0.565 0.383 0.917 0.458 CA 1.236 25 residues pruned to eliminate duplicates Z: 49 18.409 1.982 0.518 0.350 0.917 0.646 CA 1.133 49 residues pruned to eliminate duplicates Z: 26 16.391 2.039 0.650 0.327 0.880 0.560 CA 1.339 26 residues pruned to eliminate duplicates Z: 20 13.762 2.007 0.696 0.379 0.842 0.474 CA 1.253 20 residues pruned to eliminate duplicates Z: 28 13.766 1.961 0.496 0.415 0.926 0.407 CA 1.066 28 residues pruned to eliminate duplicates Z: 41 15.086 1.939 0.375 0.370 0.900 0.475 CA 1.142 41 residues pruned to eliminate duplicates Z: 25 10.511 1.960 0.193 0.350 0.917 0.458 CA 1.178 25 residues pruned to eliminate duplicates Z: 48 18.903 2.003 0.472 0.352 0.894 0.553 CA 1.229 48 residues pruned to eliminate duplicates Z: 28 15.117 1.992 0.594 0.406 0.889 0.630 CA 1.138 28 residues pruned to eliminate duplicates Z: 73 25.106 1.933 0.572 0.389 0.944 0.556 CA 1.160 73 residues pruned to eliminate duplicates Z: 18 7.595 2.009 0.196 0.363 0.941 0.647 CA 0.944 18 residues pruned to eliminate duplicates Z: 16 6.726 1.954 0.047 0.334 1.000 0.600 CA 1.017 16 residues pruned to eliminate duplicates Z: 54 20.452 1.994 0.401 0.404 0.887 0.491 CA 1.255 54 residues pruned to eliminate duplicates Z: 35 18.568 1.993 0.562 0.440 0.882 0.588 CA 1.233 35 residues pruned to eliminate duplicates Z: 39 20.204 2.037 0.409 0.478 0.947 0.553 CA 1.232 39 residues pruned to eliminate duplicates Z: 25 13.887 1.975 0.388 0.431 0.958 0.542 CA 1.159 25 residues pruned to eliminate duplicates Z: 25 11.752 1.948 0.360 0.497 0.833 0.583 CA 1.090 25 residues pruned to eliminate duplicates Z: 66 25.659 1.989 0.535 0.410 0.938 0.462 CA 1.221 66 residues pruned to eliminate duplicates Z: 55 21.033 1.995 0.615 0.358 0.870 0.519 CA 1.189 55 residues pruned to eliminate duplicates Z: 12 3.650 1.836 0.416 0.325 0.636 0.545 CA 0.807 12 residues pruned to eliminate duplicates Z: 65 26.990 2.021 0.571 0.425 0.938 0.641 CA 1.225 65 residues pruned to eliminate duplicates Z: 6 4.105 1.677 0.314 0.469 1.000 0.600 CB 0.860 6 residues pruned to eliminate duplicates Z: 44 22.730 2.068 0.596 0.386 0.884 0.512 CA 1.341 44 residues pruned to eliminate duplicates Z: 69 23.067 1.952 0.505 0.354 0.882 0.544 CA 1.263 69 residues pruned to eliminate duplicates Z: 19 13.456 1.924 0.711 0.477 0.833 0.556 CB 1.183 19 residues pruned to eliminate duplicates Z: 18 12.993 1.943 0.626 0.441 0.941 0.588 CB 1.127 18 residues pruned to eliminate duplicates Z: 36 18.966 1.982 0.469 0.472 0.914 0.686 CB 1.239 36 residues pruned to eliminate duplicates Z: 13 8.073 1.866 0.327 0.424 0.833 0.583 CB 1.222 13 residues pruned to eliminate duplicates Z: 73 30.295 2.044 0.591 0.428 0.875 0.569 CA 1.352 73 residues pruned to eliminate duplicates Z: 32 16.454 1.967 0.406 0.458 0.871 0.548 CB 1.281 32 residues pruned to eliminate duplicates Z: 38 24.715 2.047 0.686 0.441 0.892 0.432 CB 1.402 38 residues pruned to eliminate duplicates Z: 39 21.313 2.053 0.570 0.373 0.868 0.500 CB 1.416 39 residues pruned to eliminate duplicates Z: 17 12.393 1.977 0.543 0.495 0.938 0.562 CB 1.089 17 residues pruned to eliminate duplicates Z: 46 21.686 2.032 0.598 0.350 0.911 0.444 CA 1.285 46 residues pruned to eliminate duplicates Z: 37 18.591 2.057 0.660 0.397 0.806 0.389 CA 1.255 37 residues pruned to eliminate duplicates Z: 50 23.982 1.959 0.747 0.394 0.898 0.490 CA 1.247 50 residues pruned to eliminate duplicates Z: 56 25.599 2.018 0.622 0.387 0.891 0.473 CA 1.334 56 residues pruned to eliminate duplicates Z: 36 24.537 2.094 0.766 0.425 0.857 0.486 CA 1.414 36 residues pruned to eliminate duplicates Z: 48 22.487 2.087 0.646 0.383 0.851 0.489 CA 1.270 48 residues pruned to eliminate duplicates Z: 42 26.661 2.059 0.658 0.420 0.951 0.659 CA 1.394 40 residues pruned to eliminate duplicates Z: 6 4.612 1.491 0.797 0.459 1.000 0.800 CA 0.802 6 residues pruned to eliminate duplicates Z: 56 23.819 1.996 0.580 0.383 0.891 0.564 CA 1.294 56 residues pruned to eliminate duplicates Z: 24 15.505 1.997 0.551 0.516 0.957 0.565 CA 1.075 24 residues pruned to eliminate duplicates Z: 13 10.240 2.005 0.690 0.370 0.833 0.583 CA 1.203 13 residues pruned to eliminate duplicates Z: 12 11.690 2.069 0.879 0.390 0.818 0.545 CA 1.245 12 residues pruned to eliminate duplicates Z: 24 16.405 1.979 0.623 0.453 0.957 0.609 CA 1.168 24 residues pruned to eliminate duplicates Z: 24 14.519 2.104 0.446 0.399 0.913 0.522 CA 1.212 24 residues pruned to eliminate duplicates Z: 26 15.965 1.948 0.623 0.404 0.920 0.560 CA 1.214 26 residues pruned to eliminate duplicates Z: 48 25.446 2.003 0.636 0.442 0.894 0.553 CA 1.345 48 residues pruned to eliminate duplicates Z: 25 15.761 1.975 0.641 0.419 0.917 0.625 CA 1.179 27 residues pruned to eliminate duplicates Z: 6 3.099 1.911 0.068 0.450 1.000 0.800 CA 0.714 6 residues pruned to eliminate duplicates Z: 73 22.906 1.987 0.457 0.361 0.861 0.583 CA 1.258 73 residues pruned to eliminate duplicates Z: 14 8.273 2.023 0.530 0.218 0.923 0.462 CA 1.118 14 residues pruned to eliminate duplicates Z: 23 17.674 2.042 0.666 0.419 1.000 0.727 CA 1.205 23 residues pruned to eliminate duplicates Z: 24 15.373 1.977 0.627 0.410 0.957 0.565 CA 1.145 24 residues pruned to eliminate duplicates Z: 9 6.913 1.850 0.581 0.622 1.000 0.875 CA 0.745 9 residues pruned to eliminate duplicates Z: 50 24.335 1.975 0.669 0.393 0.918 0.633 CA 1.286 50 residues pruned to eliminate duplicates Z: 56 25.819 2.061 0.545 0.419 0.909 0.600 CA 1.309 56 residues pruned to eliminate duplicates Z: 56 24.368 2.021 0.581 0.423 0.873 0.582 CA 1.277 56 residues pruned to eliminate duplicates Z: 67 24.263 2.005 0.510 0.408 0.894 0.591 CA 1.215 67 residues pruned to eliminate duplicates Z: 14 13.796 1.785 0.938 0.685 1.000 0.692 CA 0.933 13 residues pruned to eliminate duplicates Z: 6 2.137 1.433 -0.023 0.222 1.000 0.600 CB 0.946 6 residues pruned to eliminate duplicates Z: 14 10.522 1.929 0.624 0.419 0.769 0.692 CA 1.319 14 residues pruned to eliminate duplicates Z: 7 8.321 1.873 0.753 0.428 1.000 0.667 CA 1.115 7 residues pruned to eliminate duplicates Z: 39 26.448 2.069 0.742 0.433 0.895 0.605 CA 1.427 39 residues pruned to eliminate duplicates Z: 37 21.288 1.967 0.606 0.419 0.861 0.556 CA 1.419 37 residues pruned to eliminate duplicates Z: 28 19.871 2.022 0.699 0.353 0.926 0.556 CA 1.409 29 residues pruned to eliminate duplicates Z: 9 10.810 1.817 0.860 0.605 1.000 0.500 CA 1.024 9 residues pruned to eliminate duplicates Z: 30 16.452 1.990 0.696 0.324 0.828 0.586 CA 1.327 30 residues pruned to eliminate duplicates Z: 32 22.105 1.933 0.660 0.448 0.935 0.613 CA 1.395 32 residues pruned to eliminate duplicates Z: 45 23.289 1.968 0.688 0.381 0.909 0.523 CA 1.320 45 residues pruned to eliminate duplicates Z: 35 20.335 1.975 0.663 0.433 0.912 0.647 CB 1.249 35 residues pruned to eliminate duplicates Z: 17 13.605 1.998 0.673 0.381 0.812 0.688 CA 1.420 17 residues pruned to eliminate duplicates Z: 15 14.680 1.950 0.848 0.360 0.929 0.714 CA 1.363 15 residues pruned to eliminate duplicates Z: 26 23.034 2.032 0.749 0.455 0.920 0.560 CA 1.475 26 residues pruned to eliminate duplicates Z: 36 20.058 1.924 0.613 0.406 0.914 0.657 CA 1.318 36 residues pruned to eliminate duplicates Z: 40 26.837 2.029 0.817 0.404 0.923 0.667 CA 1.397 38 residues pruned to eliminate duplicates Z: 6 5.908 1.712 0.931 0.435 0.800 0.600 N 1.068 6 residues pruned to eliminate duplicates Z: 38 26.106 2.058 0.774 0.418 0.973 0.622 CA 1.316 38 residues pruned to eliminate duplicates Z: 42 21.338 1.894 0.658 0.437 0.927 0.561 CA 1.222 42 residues pruned to eliminate duplicates Z: 25 23.884 2.018 0.886 0.486 0.958 0.750 CB 1.355 25 residues pruned to eliminate duplicates Z: 21 15.404 1.949 0.580 0.384 0.950 0.500 CB 1.331 21 residues pruned to eliminate duplicates Z: 27 20.680 1.977 0.739 0.446 0.962 0.654 CA 1.297 27 residues pruned to eliminate duplicates Z: 24 19.702 1.926 0.891 0.562 0.870 0.696 CB 1.221 24 residues pruned to eliminate duplicates Z: 11 14.683 2.052 0.781 0.658 0.900 0.700 CB 1.218 11 residues pruned to eliminate duplicates Z: 30 18.466 1.927 0.663 0.420 0.931 0.655 CB 1.249 30 residues pruned to eliminate duplicates Z: 28 21.755 1.911 0.899 0.417 0.926 0.704 CA 1.359 28 residues pruned to eliminate duplicates Z: 26 14.242 1.914 0.671 0.318 0.800 0.600 CA 1.361 26 residues pruned to eliminate duplicates Z: 30 17.785 2.000 0.637 0.372 0.897 0.552 CB 1.291 30 residues pruned to eliminate duplicates Z: 26 20.797 1.934 0.945 0.459 0.880 0.600 CA 1.310 26 residues pruned to eliminate duplicates Z: 43 19.659 1.983 0.582 0.360 0.881 0.524 CA 1.277 43 residues pruned to eliminate duplicates Z: 43 20.760 2.015 0.668 0.394 0.833 0.595 CA 1.280 43 residues pruned to eliminate duplicates Z: 29 19.916 1.879 0.850 0.458 0.857 0.464 CB 1.319 29 residues pruned to eliminate duplicates Z: 60 25.217 1.968 0.476 0.414 0.898 0.593 CA 1.376 60 residues pruned to eliminate duplicates Z: 31 15.754 1.885 0.401 0.419 0.900 0.433 CA 1.316 31 residues pruned to eliminate duplicates Z: 23 12.985 1.837 0.663 0.421 0.909 0.455 CB 1.082 23 residues pruned to eliminate duplicates Z: 31 18.248 1.883 0.587 0.455 0.900 0.500 CB 1.297 31 residues pruned to eliminate duplicates Z: 23 10.505 1.659 0.450 0.427 0.864 0.545 CB 1.162 23 residues pruned to eliminate duplicates Z: 26 15.868 1.955 0.408 0.426 0.960 0.560 CB 1.296 26 residues pruned to eliminate duplicates Z: 41 22.633 1.969 0.545 0.482 0.925 0.575 CB 1.294 41 residues pruned to eliminate duplicates Z: 65 24.922 1.952 0.514 0.425 0.906 0.625 CA 1.259 65 residues pruned to eliminate duplicates Z: 14 6.384 1.693 0.427 0.370 0.769 0.385 CB 1.095 14 residues pruned to eliminate duplicates Z: 68 30.433 1.963 0.680 0.413 0.910 0.537 CB 1.356 75 residues pruned to eliminate duplicates Z: 6 4.088 1.470 0.695 0.474 1.000 0.800 CA 0.754 6 residues pruned to eliminate duplicates Z: 17 15.715 2.065 0.452 0.492 0.938 0.562 CA 1.409 17 residues pruned to eliminate duplicates Z: 35 19.120 1.923 0.581 0.428 0.882 0.559 CA 1.318 66 residues pruned to eliminate duplicates Z: 39 17.763 1.968 0.390 0.377 0.816 0.447 CA 1.472 39 residues pruned to eliminate duplicates Z: 15 15.538 2.166 0.573 0.494 0.786 0.571 CA 1.561 15 residues pruned to eliminate duplicates Z: 37 22.965 1.983 0.632 0.431 0.861 0.528 CA 1.477 37 residues pruned to eliminate duplicates Z: 37 23.647 2.023 0.584 0.439 0.889 0.528 CB 1.472 37 residues pruned to eliminate duplicates Z: 24 15.672 2.016 0.457 0.409 0.870 0.522 CA 1.408 24 residues pruned to eliminate duplicates Z: 41 18.263 1.920 0.451 0.389 0.850 0.575 CB 1.371 41 residues pruned to eliminate duplicates Z: 45 22.523 2.023 0.523 0.392 0.864 0.568 CA 1.431 45 residues pruned to eliminate duplicates Z: 52 19.828 1.857 0.428 0.390 0.882 0.490 CB 1.332 52 residues pruned to eliminate duplicates Z: 9 11.006 1.969 0.428 0.548 0.875 0.625 CA 1.510 9 residues pruned to eliminate duplicates Z: 24 16.212 1.987 0.500 0.419 0.870 0.478 CA 1.419 24 residues pruned to eliminate duplicates Z: 27 16.181 1.945 0.389 0.413 0.885 0.731 CA 1.454 27 residues pruned to eliminate duplicates Z: 17 8.364 1.789 0.299 0.286 0.938 0.500 CB 1.221 17 residues pruned to eliminate duplicates Z: 14 7.911 1.636 0.428 0.370 0.923 0.692 CA 1.169 14 residues pruned to eliminate duplicates Z: 22 14.814 1.917 0.443 0.441 0.905 0.476 CA 1.373 22 residues pruned to eliminate duplicates Z: 76 27.811 1.971 0.514 0.414 0.893 0.547 CB 1.317 76 residues pruned to eliminate duplicates Z: 9 4.088 1.402 0.537 0.458 0.875 0.250 N 0.800 9 residues pruned to eliminate duplicates Z: 18 11.120 1.794 0.325 0.404 1.000 0.471 CB 1.255 18 residues pruned to eliminate duplicates Z: 28 13.513 1.839 0.488 0.323 0.889 0.556 CA 1.300 28 residues pruned to eliminate duplicates Z: 49 19.495 1.877 0.399 0.368 0.917 0.667 CA 1.347 49 residues pruned to eliminate duplicates Z: 36 17.680 1.875 0.512 0.377 0.886 0.629 CB 1.357 36 residues pruned to eliminate duplicates Z: 29 12.215 1.821 0.376 0.313 0.857 0.500 CB 1.322 29 residues pruned to eliminate duplicates Z: 40 17.560 1.868 0.475 0.358 0.897 0.590 CB 1.325 40 residues pruned to eliminate duplicates Z: 35 17.057 1.961 0.439 0.314 0.853 0.559 CA 1.494 35 residues pruned to eliminate duplicates Z: 41 18.084 1.874 0.538 0.303 0.875 0.450 CB 1.412 41 residues pruned to eliminate duplicates Z: 47 20.104 1.893 0.514 0.350 0.891 0.565 CB 1.365 47 residues pruned to eliminate duplicates Z: 38 20.241 1.896 0.555 0.364 0.892 0.514 CB 1.464 38 residues pruned to eliminate duplicates Z: 49 17.911 1.894 0.465 0.319 0.854 0.604 CA 1.333 49 residues pruned to eliminate duplicates Z: 44 19.177 1.931 0.447 0.320 0.930 0.535 CA 1.371 44 residues pruned to eliminate duplicates Z: 47 19.006 1.922 0.494 0.301 0.913 0.565 CA 1.335 47 residues pruned to eliminate duplicates Z: 52 20.412 1.915 0.484 0.303 0.902 0.549 CA 1.388 52 residues pruned to eliminate duplicates Z: 47 19.663 1.907 0.504 0.324 0.935 0.630 CA 1.313 47 residues pruned to eliminate duplicates Z: 12 6.559 1.825 0.193 0.323 0.909 0.364 CA 1.214 12 residues pruned to eliminate duplicates Z: 9 8.044 1.860 0.349 0.395 1.000 0.375 CA 1.267 9 residues pruned to eliminate duplicates Z: 12 7.299 1.806 0.415 0.324 0.909 0.545 CB 1.150 12 residues pruned to eliminate duplicates Z: 13 7.439 1.788 0.433 0.303 0.917 0.500 CA 1.139 13 residues pruned to eliminate duplicates Z: 28 10.550 1.801 0.494 0.270 0.815 0.407 CB 1.203 28 residues pruned to eliminate duplicates Z: 30 11.717 1.775 0.538 0.306 0.862 0.552 CA 1.147 30 residues pruned to eliminate duplicates Z: 31 13.260 1.865 0.464 0.307 0.900 0.500 CB 1.221 31 residues pruned to eliminate duplicates Z: 49 17.020 1.926 0.381 0.322 0.875 0.521 CA 1.284 49 residues pruned to eliminate duplicates Z: 43 15.027 1.862 0.488 0.314 0.881 0.476 CA 1.166 43 residues pruned to eliminate duplicates Z: 18 6.750 1.812 0.277 0.267 0.824 0.529 CA 1.120 18 residues pruned to eliminate duplicates Z: 41 19.896 1.962 0.520 0.391 0.850 0.575 CB 1.393 41 residues pruned to eliminate duplicates Z: 10 11.731 1.870 0.831 0.541 0.889 0.556 CA 1.235 10 residues pruned to eliminate duplicates Z: 9 9.774 1.931 0.431 0.472 1.000 0.625 CA 1.287 9 residues pruned to eliminate duplicates Z: 29 13.911 1.936 0.407 0.318 0.857 0.429 CB 1.376 29 residues pruned to eliminate duplicates Z: 40 20.798 2.017 0.600 0.360 0.821 0.513 CA 1.463 40 residues pruned to eliminate duplicates Z: 17 10.026 1.858 0.559 0.355 0.812 0.500 CB 1.247 17 residues pruned to eliminate duplicates Z: 64 20.863 1.897 0.579 0.323 0.825 0.571 CA 1.292 64 residues pruned to eliminate duplicates Z: 10 12.016 1.807 0.653 0.534 0.889 0.667 CB 1.459 10 residues pruned to eliminate duplicates Z: 38 19.848 2.001 0.571 0.405 0.811 0.568 CA 1.415 38 residues pruned to eliminate duplicates Z: 33 15.043 1.901 0.378 0.413 0.844 0.500 CB 1.317 33 residues pruned to eliminate duplicates Z: 12 6.692 1.864 0.188 0.488 0.727 0.182 CB 1.268 12 residues pruned to eliminate duplicates Z: 29 16.024 1.870 0.545 0.419 0.786 0.500 CB 1.452 29 residues pruned to eliminate duplicates Z: 39 21.311 1.995 0.582 0.409 0.842 0.579 CA 1.432 39 residues pruned to eliminate duplicates Z: 39 22.442 2.002 0.517 0.450 0.895 0.632 CA 1.411 39 residues pruned to eliminate duplicates Z: 39 23.061 2.002 0.645 0.401 0.868 0.553 CA 1.452 39 residues pruned to eliminate duplicates Z: 40 19.771 1.983 0.544 0.348 0.872 0.564 CA 1.400 40 residues pruned to eliminate duplicates Z: 38 18.822 1.965 0.456 0.419 0.865 0.432 CA 1.361 38 residues pruned to eliminate duplicates Z: 39 22.537 1.981 0.492 0.437 0.895 0.632 CA 1.475 39 residues pruned to eliminate duplicates Z: 31 21.840 1.950 0.599 0.474 0.933 0.533 CA 1.407 31 residues pruned to eliminate duplicates Z: 22 16.296 2.071 0.415 0.396 0.952 0.619 CA 1.421 22 residues pruned to eliminate duplicates Z: 23 13.745 2.032 0.331 0.309 0.909 0.591 CA 1.473 23 residues pruned to eliminate duplicates Z: 28 21.571 2.055 0.567 0.404 0.926 0.481 CA 1.539 28 residues pruned to eliminate duplicates Z: 19 12.673 1.959 0.428 0.362 0.889 0.611 CA 1.393 19 residues pruned to eliminate duplicates Z: 39 21.309 1.972 0.530 0.392 0.895 0.500 CA 1.435 39 residues pruned to eliminate duplicates Z: 30 16.577 1.958 0.436 0.382 0.828 0.483 CA 1.500 30 residues pruned to eliminate duplicates Z: 21 12.662 1.936 0.224 0.377 0.950 0.650 CB 1.435 21 residues pruned to eliminate duplicates Z: 33 15.515 1.957 0.448 0.368 0.844 0.531 CA 1.321 33 residues pruned to eliminate duplicates Z: 66 21.323 1.950 0.463 0.343 0.862 0.569 CA 1.277 66 residues pruned to eliminate duplicates Z: 24 17.194 2.016 0.541 0.407 0.870 0.565 CA 1.463 24 residues pruned to eliminate duplicates Z: 31 14.671 1.982 0.469 0.347 0.833 0.533 CA 1.302 31 residues pruned to eliminate duplicates Z: 39 21.739 1.986 0.471 0.460 0.895 0.605 CA 1.405 39 residues pruned to eliminate duplicates Z: 34 20.249 1.989 0.587 0.443 0.818 0.515 CA 1.448 34 residues pruned to eliminate duplicates Z: 38 22.010 2.023 0.510 0.460 0.919 0.595 CA 1.343 38 residues pruned to eliminate duplicates Z: 39 20.001 1.981 0.498 0.423 0.868 0.474 CA 1.363 39 residues pruned to eliminate duplicates Z: 26 14.541 1.972 0.491 0.355 0.880 0.480 CA 1.316 26 residues pruned to eliminate duplicates Z: 38 18.399 1.975 0.439 0.404 0.865 0.514 CA 1.361 38 residues pruned to eliminate duplicates Z: 39 18.268 1.987 0.500 0.389 0.842 0.447 CA 1.327 39 residues pruned to eliminate duplicates Z: 25 14.630 1.975 0.432 0.388 0.917 0.500 CA 1.298 25 residues pruned to eliminate duplicates Z: 23 15.424 2.038 0.337 0.417 0.955 0.636 CA 1.379 23 residues pruned to eliminate duplicates Z: 55 19.853 2.011 0.473 0.383 0.852 0.444 CA 1.213 55 residues pruned to eliminate duplicates Z: 120 32.998 1.952 0.519 0.405 0.857 0.521 CA 1.316 120 residues pruned to eliminate duplicates Z: 10 7.137 1.644 0.594 0.475 0.889 0.444 N 1.048 Z: 6 7.294 2.178 0.840 0.232 0.800 0.600 CA 1.389 6 residues pruned to eliminate duplicates Z: 15 13.198 2.087 0.852 0.509 0.714 0.643 CA 1.267 25 residues pruned to eliminate duplicates Z: 20 13.611 1.841 0.710 0.494 0.842 0.684 CA 1.186 20 residues pruned to eliminate duplicates Z: 28 15.924 1.936 0.608 0.421 0.852 0.444 CA 1.255 28 residues pruned to eliminate duplicates Z: 63 28.487 2.014 0.652 0.428 0.887 0.581 CA 1.320 63 residues pruned to eliminate duplicates Z: 31 19.334 2.002 0.723 0.429 0.867 0.600 CA 1.271 31 residues pruned to eliminate duplicates Z: 31 13.619 1.989 0.539 0.331 0.800 0.400 CA 1.222 31 residues pruned to eliminate duplicates Z: 36 21.876 1.995 0.610 0.482 0.857 0.600 CA 1.367 36 residues pruned to eliminate duplicates Z: 31 16.920 2.002 0.550 0.375 0.867 0.267 CA 1.312 31 residues pruned to eliminate duplicates Z: 29 14.864 2.003 0.378 0.443 0.857 0.536 CA 1.259 29 residues pruned to eliminate duplicates Z: 19 15.422 2.032 0.439 0.451 0.944 0.556 CA 1.384 19 residues pruned to eliminate duplicates Z: 37 21.392 2.023 0.623 0.442 0.889 0.472 CA 1.296 37 residues pruned to eliminate duplicates Z: 22 14.451 1.950 0.534 0.415 0.952 0.476 CA 1.210 22 residues pruned to eliminate duplicates Z: 22 14.062 2.034 0.769 0.354 0.810 0.524 CA 1.234 22 residues pruned to eliminate duplicates Z: 30 19.666 2.012 0.618 0.434 0.862 0.483 CA 1.394 30 residues pruned to eliminate duplicates Z: 37 16.348 1.925 0.546 0.399 0.833 0.472 CA 1.222 37 residues pruned to eliminate duplicates Z: 35 23.001 2.080 0.670 0.479 0.912 0.559 CA 1.273 35 residues pruned to eliminate duplicates Z: 6 3.478 1.546 0.087 0.654 1.000 0.400 CB 0.802 6 residues pruned to eliminate duplicates Z: 36 16.561 1.963 0.422 0.388 0.943 0.543 CA 1.198 36 residues pruned to eliminate duplicates Z: 21 11.727 1.969 0.273 0.398 0.950 0.500 CA 1.226 21 residues pruned to eliminate duplicates Z: 38 20.684 1.991 0.632 0.435 0.892 0.622 CA 1.255 38 residues pruned to eliminate duplicates Z: 73 27.417 1.979 0.568 0.363 0.917 0.458 CA 1.317 36 residues pruned to eliminate duplicates Z: 6 3.409 1.929 -0.034 0.355 0.800 0.600 CA 1.196 Z: 7 4.585 1.544 0.344 0.468 1.000 0.333 CA 0.932 5 residues pruned to eliminate duplicates Z: 6 2.733 1.391 0.857 0.279 1.000 0.600 CA 0.608 Z: 7 4.682 1.800 0.786 0.533 0.833 0.167 CA 0.691 6 residues pruned to eliminate duplicates Z: 6 2.871 1.973 0.946 0.285 1.000 0.400 CB 0.426 4 residues pruned to eliminate duplicates Z: 6 7.268 1.673 1.001 0.396 1.000 0.800 CA 1.084 398 residues left after pruning, divided into chains as follows: A: 6 B: 105 C: 108 D: 171 E: 8 CC for partial structure against native data = 35.22 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 1 used as input for final density modification = 0.300, Contrast = 0.531, Connect. = 0.710 for dens.mod. cycle 1 = 0.300, Contrast = 0.599, Connect. = 0.729 for dens.mod. cycle 2 = 0.300, Contrast = 0.734, Connect. = 0.762 for dens.mod. cycle 3 = 0.300, Contrast = 0.743, Connect. = 0.764 for dens.mod. cycle 4 = 0.300, Contrast = 0.754, Connect. = 0.766 for dens.mod. cycle 5 = 0.300, Contrast = 0.757, Connect. = 0.768 for dens.mod. cycle 6 = 0.300, Contrast = 0.761, Connect. = 0.770 for dens.mod. cycle 7 = 0.300, Contrast = 0.761, Connect. = 0.771 for dens.mod. cycle 8 = 0.300, Contrast = 0.762, Connect. = 0.773 for dens.mod. cycle 9 = 0.300, Contrast = 0.762, Connect. = 0.774 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 4.65 - 3.66 - 3.18 - 2.88 - 2.67 - 2.51 - 2.38 - 2.27 - 2.18 - 2.11 0.738 0.754 0.684 0.616 0.620 0.579 0.493 0.441 0.451 0.403 0.853 0.862 0.800 0.713 0.704 0.650 0.550 0.486 0.496 0.444 N 3453 3464 3462 3494 3422 3435 3472 3646 3497 3100 Estimated mean FOM = 0.579 Pseudo-free CC = 62.33 % Best trace (cycle 1 with CC 36.06%) was saved as ./2opk-2.1-parrot-mrncs/2opk-2.1-parrot-mrncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.3 - Setup, data input and phasing 5.8 - FFTs and peak-searches 8.6 - Sphere of influence 0.3 - Rest of density modification 0.0 - Alpha-helix search 685.5 - Tripeptide search 8641.6 - Chain tracing 0.0 - NCS analysis 33.0 - B-value refinement for trace 0.2 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 22:56:09 Total time: 9375.50 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 156.97 Used memory is bytes: 16513808