null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 20:31:35 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: ./2gb5-2.3-parrot-mrncs/2gb5-2.3-parrot-mrncs.phi -a -n -t20 Cell and symmetry only from ./2gb5-2.3-parrot-mrncs/2gb5-2.3-parrot-mrncs.ins Phases from ./2gb5-2.3-parrot-mrncs/2gb5-2.3-parrot-mrncs.phi Native data from ./2gb5-2.3-parrot-mrncs/2gb5-2.3-parrot-mrncs.hkl Listing output to ./2gb5-2.3-parrot-mrncs/2gb5-2.3-parrot-mrncs.lst Phases output to ./2gb5-2.3-parrot-mrncs/2gb5-2.3-parrot-mrncs.phs Poly-Ala trace output to ./2gb5-2.3-parrot-mrncs/2gb5-2.3-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 21 21 2 Allowed origin shift code: 4 26716 Reflections read from file ./2gb5-2.3-parrot-mrncs/2gb5-2.3-parrot-mrncs.phi 26716 Reflections read from file ./2gb5-2.3-parrot-mrncs/2gb5-2.3-parrot-mrncs.hkl 26716 Unique data, highest resolution = 2.300 Angstroms Anisotropic scaling: intensities multiplied by -0.000636h^2 +0.000724k^2 +0.000632l^2 +0.000000kl +0.000000hl +0.000000hk 43 Reflections with d > 2.500 and 0 in range 2.500 > d > 2.300 added Density sharpening factor set to 0.30 Fourier grid = 256 x 256 x 37 0.000 <= z <= 0.500 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.705 = 0.300, Contrast = 0.389, Connect. = 0.746 for dens.mod. cycle 1 = 0.300, Contrast = 0.427, Connect. = 0.738 for dens.mod. cycle 2 = 0.300, Contrast = 0.524, Connect. = 0.762 for dens.mod. cycle 3 = 0.300, Contrast = 0.555, Connect. = 0.771 for dens.mod. cycle 4 = 0.300, Contrast = 0.572, Connect. = 0.777 for dens.mod. cycle 5 = 0.300, Contrast = 0.583, Connect. = 0.781 for dens.mod. cycle 6 = 0.300, Contrast = 0.590, Connect. = 0.783 for dens.mod. cycle 7 = 0.300, Contrast = 0.594, Connect. = 0.785 for dens.mod. cycle 8 = 0.300, Contrast = 0.597, Connect. = 0.787 for dens.mod. cycle 9 = 0.300, Contrast = 0.600, Connect. = 0.788 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1678 peaks > 0.5 sigma used to seed fragment search Space for about 647 unique residues taking solvent into account 514 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 23.551 1.850 0.910 0.828 0.933 0.467 CB 1.389 B: 22 27.315 1.874 1.156 0.890 0.952 0.810 CB 1.114 C: 14 27.348 1.921 0.895 0.923 1.000 0.846 CB 1.464 16 residues pruned to eliminate duplicates D: 22 31.523 1.936 1.004 0.846 1.000 0.810 CB 1.318 E: 18 17.041 1.967 0.658 0.472 0.824 0.529 CA 1.583 F: 25 27.905 1.861 1.113 0.840 0.958 0.750 CB 1.128 23 residues pruned to eliminate duplicates G: 16 18.421 1.634 0.819 0.878 0.867 0.533 CA 1.340 H: 22 27.357 1.935 0.993 0.863 0.952 0.857 CB 1.193 22 residues pruned to eliminate duplicates I: 23 32.803 1.937 1.224 0.860 1.000 0.682 CB 1.194 23 residues pruned to eliminate duplicates J: 39 18.670 1.792 0.810 0.404 0.816 0.500 CB 1.266 K: 12 16.723 1.936 0.894 0.594 1.000 0.727 CB 1.257 L: 26 17.445 1.801 0.721 0.482 0.840 0.480 CB 1.365 M: 22 27.540 1.883 1.307 0.777 0.905 0.524 CB 1.197 22 residues pruned to eliminate duplicates N: 18 27.376 1.767 0.931 0.911 1.000 0.824 CA 1.379 16 residues pruned to eliminate duplicates O: 29 22.475 1.878 0.669 0.636 0.857 0.786 CA 1.391 P: 24 28.361 1.936 1.041 0.863 0.913 0.696 CB 1.202 24 residues pruned to eliminate duplicates Q: 14 26.979 1.978 1.060 0.839 0.923 0.769 CA 1.486 14 residues pruned to eliminate duplicates R: 21 23.280 1.945 0.812 0.893 0.950 0.750 CB 1.116 21 residues pruned to eliminate duplicates S: 19 7.412 1.749 0.266 0.318 0.778 0.500 CB 1.240 19 residues pruned to eliminate duplicates T: 22 28.050 1.905 1.138 0.842 1.000 0.667 CB 1.120 22 residues pruned to eliminate duplicates U: 18 19.492 1.962 0.755 0.460 0.882 0.471 N 1.621 19 residues pruned to eliminate duplicates V: 14 14.148 1.762 0.642 0.575 0.846 0.615 CB 1.492 W: 15 32.924 1.897 1.162 0.929 1.000 0.571 CB 1.501 14 residues pruned to eliminate duplicates X: 24 24.275 1.866 0.751 0.919 0.826 0.826 CB 1.321 24 residues pruned to eliminate duplicates Y: 15 28.531 1.892 0.989 0.880 1.000 0.714 CA 1.468 15 residues pruned to eliminate duplicates Z: 18 19.746 1.973 0.812 0.490 0.824 0.647 CB 1.642 18 residues pruned to eliminate duplicates Z: 17 18.008 1.672 0.461 0.908 0.938 0.750 CB 1.396 17 residues pruned to eliminate duplicates Z: 15 23.617 1.895 0.771 0.910 1.000 0.929 CA 1.333 15 residues pruned to eliminate duplicates Z: 15 27.337 1.889 0.946 0.916 1.000 0.929 CA 1.403 15 residues pruned to eliminate duplicates Z: 10 6.604 1.639 0.426 0.554 0.889 0.778 N 1.005 Z: 30 24.604 1.910 0.808 0.421 0.931 0.586 CB 1.543 17 residues pruned to eliminate duplicates Z: 18 15.639 1.871 0.808 0.506 0.882 0.471 CB 1.264 18 residues pruned to eliminate duplicates Z: 15 9.532 1.666 0.614 0.515 0.857 0.571 CB 1.089 10 residues pruned to eliminate duplicates Z: 22 21.891 1.996 0.850 0.512 0.762 0.524 CB 1.678 22 residues pruned to eliminate duplicates Z: 23 25.352 1.947 0.779 0.859 0.909 0.773 CB 1.264 23 residues pruned to eliminate duplicates Z: 22 26.627 1.952 0.708 0.847 1.000 0.762 CB 1.294 22 residues pruned to eliminate duplicates Z: 17 29.492 1.808 0.934 0.919 1.000 0.875 CB 1.486 18 residues pruned to eliminate duplicates Z: 6 3.322 1.611 0.172 0.537 0.800 0.600 CB 0.949 Z: 21 27.513 1.931 1.012 0.853 1.000 0.650 CB 1.170 22 residues pruned to eliminate duplicates Z: 28 26.660 1.893 0.820 0.453 0.963 0.444 CA 1.623 30 residues pruned to eliminate duplicates Z: 24 32.099 1.946 1.193 0.870 0.913 0.826 CB 1.253 24 residues pruned to eliminate duplicates Z: 22 29.794 1.954 1.055 0.861 0.952 0.810 CB 1.249 22 residues pruned to eliminate duplicates Z: 19 15.952 1.856 0.757 0.429 0.889 0.667 CA 1.396 19 residues pruned to eliminate duplicates Z: 16 7.605 1.592 0.650 0.431 0.733 0.600 N 1.096 16 residues pruned to eliminate duplicates Z: 18 23.689 1.692 0.859 0.920 1.000 0.941 CA 1.287 18 residues pruned to eliminate duplicates Z: 34 23.100 1.871 0.978 0.367 0.788 0.424 CB 1.590 34 residues pruned to eliminate duplicates Z: 15 27.028 1.978 0.782 0.857 1.000 0.857 CB 1.510 14 residues pruned to eliminate duplicates Z: 10 3.511 1.616 0.488 0.288 0.556 0.444 CB 1.112 Z: 29 26.792 1.893 0.718 0.655 0.929 0.821 CB 1.453 29 residues pruned to eliminate duplicates Z: 10 11.372 1.703 0.865 0.609 0.889 0.778 CA 1.211 Z: 15 23.359 1.827 1.026 0.852 0.929 0.643 CB 1.344 15 residues pruned to eliminate duplicates Z: 23 13.701 1.798 0.594 0.470 0.864 0.636 CB 1.217 10 residues pruned to eliminate duplicates Z: 21 26.072 1.917 0.944 0.933 1.000 0.750 CB 1.091 21 residues pruned to eliminate duplicates Z: 9 10.491 1.883 0.714 0.495 0.875 0.750 CA 1.321 9 residues pruned to eliminate duplicates Z: 16 17.322 1.748 0.722 0.839 0.933 0.667 CB 1.190 16 residues pruned to eliminate duplicates Z: 21 21.404 1.872 0.719 0.917 0.950 0.800 CB 1.105 21 residues pruned to eliminate duplicates Z: 23 26.456 1.931 0.872 0.824 0.955 0.818 CB 1.234 22 residues pruned to eliminate duplicates Z: 21 25.069 1.934 0.992 0.891 0.950 0.700 CB 1.101 21 residues pruned to eliminate duplicates Z: 24 21.573 1.905 0.589 0.856 0.870 0.826 CB 1.260 26 residues pruned to eliminate duplicates Z: 11 13.574 1.573 0.612 0.903 1.000 0.900 CA 1.206 Z: 12 10.553 1.509 0.592 0.906 0.909 0.545 CA 1.037 11 residues pruned to eliminate duplicates Z: 15 11.610 1.786 0.538 0.387 0.929 0.643 CA 1.372 15 residues pruned to eliminate duplicates Z: 23 25.260 1.888 0.763 0.884 0.955 0.818 CB 1.226 23 residues pruned to eliminate duplicates Z: 16 16.580 1.729 0.389 0.909 1.000 0.800 CA 1.265 16 residues pruned to eliminate duplicates Z: 19 17.318 1.991 0.655 0.507 0.778 0.556 CA 1.581 18 residues pruned to eliminate duplicates Z: 15 27.096 1.890 1.006 0.921 1.000 0.786 CA 1.344 15 residues pruned to eliminate duplicates Z: 15 21.792 1.876 0.723 0.878 0.929 0.857 CA 1.409 15 residues pruned to eliminate duplicates Z: 9 9.434 1.845 0.283 0.520 1.000 0.375 CB 1.382 Z: 17 15.656 1.871 0.836 0.511 0.875 0.562 CB 1.289 17 residues pruned to eliminate duplicates Z: 17 11.965 1.774 0.629 0.430 0.812 0.375 CA 1.371 14 residues pruned to eliminate duplicates Z: 17 22.451 1.734 0.865 0.905 1.000 0.812 CA 1.235 16 residues pruned to eliminate duplicates Z: 15 14.075 1.890 0.622 0.439 0.929 0.714 CB 1.407 15 residues pruned to eliminate duplicates Z: 23 27.199 1.811 0.847 0.886 0.955 0.909 CB 1.311 23 residues pruned to eliminate duplicates Z: 14 7.970 1.666 0.636 0.440 0.769 0.615 CB 1.122 14 residues pruned to eliminate duplicates Z: 14 12.133 1.816 0.506 0.496 0.923 0.615 CB 1.338 14 residues pruned to eliminate duplicates Z: 27 25.538 1.897 0.666 0.703 0.962 0.808 CA 1.371 29 residues pruned to eliminate duplicates Z: 13 11.028 1.741 0.700 0.608 0.833 0.833 CB 1.165 13 residues pruned to eliminate duplicates Z: 18 27.517 1.701 1.063 0.911 1.000 0.824 CB 1.349 19 residues pruned to eliminate duplicates Z: 14 9.374 1.797 0.712 0.495 0.615 0.462 CB 1.380 9 residues pruned to eliminate duplicates Z: 15 20.462 1.784 0.681 0.926 1.000 0.857 CB 1.279 15 residues pruned to eliminate duplicates Z: 19 18.102 1.760 0.525 0.818 0.889 0.611 CA 1.357 19 residues pruned to eliminate duplicates Z: 18 14.545 1.786 0.665 0.380 0.941 0.588 CB 1.433 Z: 18 20.885 1.722 0.964 0.604 1.000 0.706 CB 1.357 Z: 26 19.937 1.755 0.724 0.562 0.880 0.480 CB 1.411 26 residues pruned to eliminate duplicates Z: 31 23.644 1.911 0.880 0.489 0.867 0.467 CB 1.401 31 residues pruned to eliminate duplicates Z: 12 12.438 1.540 0.485 0.892 1.000 0.909 CB 1.179 11 residues pruned to eliminate duplicates Z: 13 11.997 1.756 0.601 0.574 0.917 0.417 CA 1.252 13 residues pruned to eliminate duplicates Z: 31 18.538 1.761 0.780 0.496 0.867 0.500 CB 1.251 32 residues pruned to eliminate duplicates Z: 22 22.191 1.857 0.723 0.871 0.952 0.810 CB 1.159 22 residues pruned to eliminate duplicates Z: 17 23.641 1.708 0.849 0.903 1.000 0.562 CA 1.334 16 residues pruned to eliminate duplicates Z: 22 21.067 1.852 0.507 0.880 0.905 0.857 CB 1.319 22 residues pruned to eliminate duplicates Z: 22 22.231 1.910 0.619 0.836 0.952 0.667 CB 1.233 22 residues pruned to eliminate duplicates Z: 41 31.424 1.918 0.999 0.583 0.900 0.650 CB 1.329 28 residues pruned to eliminate duplicates Z: 27 16.656 1.835 0.889 0.454 0.769 0.538 CB 1.284 27 residues pruned to eliminate duplicates Z: 8 7.903 1.612 0.662 0.685 0.714 0.429 CA 1.318 Z: 27 26.813 1.917 0.710 0.656 0.923 0.885 CA 1.504 29 residues pruned to eliminate duplicates Z: 15 19.596 1.801 0.601 0.861 1.000 0.714 CB 1.334 15 residues pruned to eliminate duplicates Z: 25 10.756 1.798 0.593 0.311 0.833 0.542 CB 1.135 14 residues pruned to eliminate duplicates 8 1.730 1.457 0.726 0.218 0.571 0.286 N 0.634 ? Z: 10 5.075 1.722 -0.061 0.488 0.889 0.222 CB 1.191 Z: 7 8.431 1.481 0.817 0.714 1.000 1.000 CA 1.054 7 residues pruned to eliminate duplicates Z: 22 12.025 1.576 0.786 0.442 0.952 0.571 CB 1.040 15 residues pruned to eliminate duplicates Z: 9 4.169 1.429 0.201 0.513 0.750 0.625 CB 1.130 Z: 26 30.572 1.804 1.007 0.863 0.960 0.680 CB 1.291 26 residues pruned to eliminate duplicates Z: 16 9.766 1.806 0.819 0.356 0.800 0.400 CB 1.121 16 residues pruned to eliminate duplicates Z: 14 10.256 1.865 0.877 0.429 0.769 0.615 CB 1.138 14 residues pruned to eliminate duplicates Z: 14 9.636 1.836 0.666 0.400 0.769 0.538 CB 1.261 14 residues pruned to eliminate duplicates Z: 7 4.821 1.484 0.457 0.583 0.833 0.500 N 1.008 Z: 42 26.809 1.847 0.799 0.535 0.878 0.683 CB 1.387 41 residues pruned to eliminate duplicates Z: 8 7.288 1.647 0.930 0.451 0.714 0.714 CB 1.276 Z: 28 21.198 1.881 0.656 0.542 0.889 0.667 CB 1.414 28 residues pruned to eliminate duplicates Z: 28 21.991 1.837 0.676 0.651 0.889 0.704 CA 1.344 28 residues pruned to eliminate duplicates Z: 11 6.882 1.463 0.453 0.597 0.800 0.300 CA 1.166 11 residues pruned to eliminate duplicates Z: 31 24.256 1.853 0.840 0.599 0.900 0.733 CB 1.313 31 residues pruned to eliminate duplicates Z: 15 19.503 1.779 0.525 0.909 1.000 0.786 CA 1.364 15 residues pruned to eliminate duplicates Z: 7 8.794 1.674 0.575 0.760 0.833 0.500 CA 1.296 7 residues pruned to eliminate duplicates Z: 16 14.218 1.715 0.453 0.866 0.933 0.867 CA 1.155 16 residues pruned to eliminate duplicates Z: 16 29.447 1.840 0.992 0.937 1.000 0.533 CB 1.444 16 residues pruned to eliminate duplicates Z: 21 13.358 1.774 0.769 0.452 0.950 0.550 CB 1.053 21 residues pruned to eliminate duplicates 6 1.737 1.519 0.226 0.503 0.600 0.400 CB 0.693 ? Z: 12 13.412 1.758 0.958 0.658 0.909 0.636 CB 1.116 12 residues pruned to eliminate duplicates Z: 40 26.513 1.901 0.986 0.528 0.821 0.487 CB 1.333 40 residues pruned to eliminate duplicates Z: 24 13.146 1.853 0.682 0.328 0.783 0.522 CA 1.357 20 residues pruned to eliminate duplicates Z: 6 2.731 1.552 0.413 0.334 0.600 0.400 N 1.113 6 residues pruned to eliminate duplicates Z: 16 12.121 1.796 0.746 0.512 0.867 0.600 CB 1.137 16 residues pruned to eliminate duplicates Z: 10 13.653 1.843 0.579 0.648 0.889 0.667 CA 1.533 Z: 14 9.941 1.663 0.447 0.426 1.000 0.692 CB 1.238 14 residues pruned to eliminate duplicates Z: 13 10.477 1.640 0.739 0.507 0.917 0.667 CB 1.148 Z: 18 18.529 1.699 1.007 0.568 0.882 0.647 CA 1.398 18 residues pruned to eliminate duplicates Z: 6 7.359 1.523 0.897 0.650 0.800 0.800 CB 1.238 9 residues pruned to eliminate duplicates Z: 12 21.725 1.766 1.091 0.912 0.909 0.818 CA 1.382 12 residues pruned to eliminate duplicates Z: 13 27.556 1.978 1.125 0.912 1.000 0.750 CB 1.340 13 residues pruned to eliminate duplicates Z: 19 19.692 1.737 0.624 0.859 0.944 0.667 CB 1.282 19 residues pruned to eliminate duplicates Z: 19 29.266 1.762 0.978 0.935 1.000 0.833 CA 1.380 18 residues pruned to eliminate duplicates Z: 41 32.010 1.926 1.004 0.542 0.950 0.600 CB 1.325 41 residues pruned to eliminate duplicates Z: 25 18.576 1.773 0.906 0.496 0.875 0.583 CB 1.287 33 residues pruned to eliminate duplicates Z: 16 11.292 1.667 1.050 0.423 0.867 0.667 CB 1.066 19 residues pruned to eliminate duplicates Z: 21 19.590 1.718 0.992 0.549 0.950 0.700 CB 1.284 20 residues pruned to eliminate duplicates 6 0.940 1.653 0.657 0.866 1.000 0.800 CB 0.112 ? Z: 18 20.544 1.564 0.878 0.851 1.000 0.765 CA 1.256 18 residues pruned to eliminate duplicates Z: 6 11.027 1.836 0.529 0.655 1.000 0.800 N 1.520 Z: 15 11.502 1.749 0.586 0.482 0.857 0.500 CB 1.316 8 residues pruned to eliminate duplicates Z: 9 8.348 1.808 0.695 0.539 0.625 0.500 O 1.484 9 residues pruned to eliminate duplicates Z: 17 27.102 1.721 1.222 0.882 1.000 0.750 CB 1.282 17 residues pruned to eliminate duplicates Z: 7 12.590 1.809 0.679 0.692 1.000 1.000 N 1.420 7 residues pruned to eliminate duplicates Z: 6 4.504 1.576 0.027 0.417 1.000 1.000 O 1.357 Z: 17 24.122 1.769 0.795 0.938 1.000 0.938 CA 1.321 17 residues pruned to eliminate duplicates Z: 13 12.374 1.735 0.817 0.548 0.833 0.667 CA 1.298 13 residues pruned to eliminate duplicates Z: 9 8.384 1.811 0.980 0.340 0.750 0.250 N 1.313 6 residues pruned to eliminate duplicates Z: 9 12.689 1.706 0.798 0.600 1.000 0.750 O 1.330 Z: 9 6.198 1.561 0.613 0.529 0.750 0.500 O 1.128 9 residues pruned to eliminate duplicates Z: 6 3.806 1.539 0.557 0.456 0.600 0.600 N 1.238 6 residues pruned to eliminate duplicates Z: 14 23.390 1.848 0.819 0.893 1.000 0.615 CB 1.385 14 residues pruned to eliminate duplicates Z: 16 16.803 1.894 0.559 0.556 0.933 0.667 CB 1.490 16 residues pruned to eliminate duplicates Z: 14 22.636 1.821 0.832 0.863 1.000 0.846 CB 1.381 14 residues pruned to eliminate duplicates Z: 9 6.741 1.498 0.525 0.364 1.000 0.750 CA 1.207 Z: 9 5.876 1.541 0.736 0.252 0.875 0.375 CB 1.180 Z: 12 15.216 1.674 0.684 0.875 0.909 0.636 CB 1.302 12 residues pruned to eliminate duplicates Z: 21 23.736 1.891 0.643 0.889 0.950 0.800 CB 1.295 21 residues pruned to eliminate duplicates Z: 9 8.094 1.612 0.554 0.629 0.875 0.750 CA 1.156 10 residues pruned to eliminate duplicates Z: 11 11.830 1.615 0.532 0.913 0.900 0.900 CB 1.190 11 residues pruned to eliminate duplicates Z: 7 3.483 1.577 0.403 0.586 1.000 0.667 CB 0.591 Z: 20 26.353 1.917 0.903 0.945 1.000 0.895 CB 1.147 20 residues pruned to eliminate duplicates Z: 23 23.118 1.841 0.708 0.812 0.955 0.909 CA 1.251 23 residues pruned to eliminate duplicates Z: 43 23.897 1.889 0.536 0.536 0.857 0.643 CB 1.432 43 residues pruned to eliminate duplicates Z: 19 23.682 1.720 0.732 0.936 1.000 0.889 CA 1.304 19 residues pruned to eliminate duplicates Z: 15 9.538 1.720 0.770 0.351 0.714 0.500 CB 1.378 15 residues pruned to eliminate duplicates Z: 9 10.476 1.622 0.495 0.799 0.875 0.375 CB 1.344 8 residues pruned to eliminate duplicates Z: 8 3.237 1.574 0.425 0.324 0.714 0.286 CB 0.927 Z: 9 9.056 1.659 0.978 0.523 0.875 0.750 CA 1.091 9 residues pruned to eliminate duplicates Z: 6 4.528 1.816 0.534 0.292 1.000 1.000 CB 0.918 Z: 18 6.898 1.609 0.470 0.315 0.824 0.471 CB 1.053 Z: 16 14.140 1.873 0.696 0.447 0.933 0.600 CB 1.301 15 residues pruned to eliminate duplicates Z: 13 5.194 1.575 0.011 0.427 0.917 0.750 CB 1.107 Z: 15 20.545 1.807 0.610 0.890 1.000 0.786 CB 1.358 15 residues pruned to eliminate duplicates Z: 9 4.755 1.560 0.771 0.260 0.625 0.625 CA 1.280 6 residues pruned to eliminate duplicates Z: 14 9.578 1.855 0.646 0.376 0.769 0.692 CB 1.291 14 residues pruned to eliminate duplicates Z: 8 6.550 1.640 0.450 0.479 1.000 0.571 CB 1.063 11 residues pruned to eliminate duplicates Z: 26 16.884 1.770 0.711 0.480 0.840 0.640 CB 1.354 26 residues pruned to eliminate duplicates Z: 6 6.952 1.685 0.337 0.508 1.000 0.600 CA 1.369 5 residues pruned to eliminate duplicates Z: 9 12.422 1.727 0.691 0.775 1.000 0.250 CA 1.180 9 residues pruned to eliminate duplicates Z: 13 5.262 1.615 0.394 0.233 0.750 0.417 CB 1.228 7 residues pruned to eliminate duplicates Z: 6 2.846 1.354 0.560 0.625 0.600 0.400 N 0.893 Z: 7 11.479 1.753 0.721 0.640 1.000 0.833 N 1.364 7 residues pruned to eliminate duplicates Z: 14 10.193 1.832 0.669 0.617 0.769 0.615 CB 1.076 14 residues pruned to eliminate duplicates Z: 6 3.326 1.611 0.428 0.299 0.800 0.400 CB 1.012 Z: 23 29.306 1.913 0.792 0.858 1.000 0.727 CB 1.342 23 residues pruned to eliminate duplicates Z: 6 4.275 1.507 0.370 0.512 0.800 0.600 N 1.144 6 residues pruned to eliminate duplicates Z: 18 11.812 1.849 0.310 0.563 0.824 0.412 CB 1.351 18 residues pruned to eliminate duplicates Z: 24 20.140 1.876 0.789 0.673 0.913 0.565 CB 1.168 24 residues pruned to eliminate duplicates Z: 15 12.638 1.688 0.680 0.418 1.000 0.500 CB 1.297 13 residues pruned to eliminate duplicates Z: 16 12.502 1.878 0.705 0.421 0.867 0.733 CB 1.264 17 residues pruned to eliminate duplicates Z: 27 25.160 1.906 0.627 0.687 0.923 0.808 CB 1.452 28 residues pruned to eliminate duplicates Z: 12 10.808 1.771 0.644 0.434 0.909 0.455 CB 1.318 12 residues pruned to eliminate duplicates Z: 17 14.792 1.733 0.826 0.544 0.875 0.438 CB 1.280 17 residues pruned to eliminate duplicates Z: 18 8.049 1.843 0.398 0.345 0.824 0.353 CB 1.089 18 residues pruned to eliminate duplicates Z: 12 12.684 1.501 0.664 0.869 1.000 0.909 CB 1.119 12 residues pruned to eliminate duplicates Z: 15 3.614 1.495 0.705 0.165 0.571 0.286 CB 0.998 Z: 16 11.141 1.757 0.509 0.446 0.933 0.600 CB 1.228 16 residues pruned to eliminate duplicates Z: 17 8.293 1.606 0.707 0.376 0.688 0.500 CB 1.256 17 residues pruned to eliminate duplicates Z: 11 10.316 1.728 0.966 0.514 0.800 0.400 CB 1.184 Z: 8 4.328 1.550 0.777 0.256 0.714 0.429 CB 1.099 Z: 11 13.901 2.055 0.764 0.461 0.800 0.800 CB 1.579 11 residues pruned to eliminate duplicates Z: 20 10.482 1.815 0.275 0.467 0.842 0.526 CB 1.276 20 residues pruned to eliminate duplicates Z: 17 28.485 1.752 0.948 0.936 1.000 0.750 CA 1.453 18 residues pruned to eliminate duplicates Z: 6 2.057 1.601 0.736 0.480 0.600 0.600 CB 0.563 Z: 44 24.563 1.846 0.605 0.515 0.907 0.581 CB 1.374 44 residues pruned to eliminate duplicates Z: 6 2.447 1.431 0.102 0.420 0.800 0.200 C 0.943 Z: 13 13.443 1.753 0.654 0.526 1.000 0.583 CB 1.304 13 residues pruned to eliminate duplicates Z: 10 10.456 1.638 0.627 0.764 0.889 0.667 CA 1.164 10 residues pruned to eliminate duplicates Z: 24 28.056 1.930 0.819 0.844 0.957 0.870 CB 1.296 24 residues pruned to eliminate duplicates Z: 7 4.125 1.522 0.457 0.309 0.833 0.500 CB 1.126 7 residues pruned to eliminate duplicates Z: 8 9.264 1.678 0.636 0.828 0.714 0.571 CA 1.344 8 residues pruned to eliminate duplicates 7 1.954 1.088 0.635 0.233 0.833 0.667 CB 0.734 ? Z: 6 4.374 1.505 1.152 0.769 1.000 0.400 CB 0.476 Z: 13 11.784 1.753 0.634 0.480 0.917 0.500 CB 1.322 13 residues pruned to eliminate duplicates Z: 9 6.042 1.717 0.850 0.478 0.875 0.500 CB 0.786 9 residues pruned to eliminate duplicates Z: 7 4.257 1.543 0.696 0.382 0.833 0.667 CA 0.903 Z: 6 2.638 1.296 0.095 0.540 0.800 0.600 CB 0.999 Z: 23 27.022 1.889 0.998 0.876 0.955 0.773 CB 1.162 23 residues pruned to eliminate duplicates Z: 20 24.684 1.965 0.773 0.840 0.947 0.737 CB 1.281 20 residues pruned to eliminate duplicates Z: 24 24.282 1.932 0.649 0.841 0.957 0.870 CB 1.239 24 residues pruned to eliminate duplicates Z: 12 8.624 1.717 0.832 0.450 0.818 0.545 CB 1.063 12 residues pruned to eliminate duplicates Z: 8 3.921 1.477 0.389 0.455 0.857 0.571 CB 0.882 Z: 8 5.494 1.681 0.418 0.536 0.714 0.429 CB 1.177 Z: 12 8.621 1.788 0.736 0.571 0.727 0.545 CB 1.076 12 residues pruned to eliminate duplicates Z: 19 21.020 1.624 0.822 0.909 1.000 0.833 CA 1.188 19 residues pruned to eliminate duplicates Z: 10 6.012 1.826 0.201 0.402 0.778 0.333 CB 1.302 10 residues pruned to eliminate duplicates Z: 16 13.851 1.782 0.854 0.471 0.933 0.533 CB 1.194 16 residues pruned to eliminate duplicates Z: 18 18.604 1.774 1.189 0.529 0.824 0.706 CB 1.371 18 residues pruned to eliminate duplicates Z: 9 10.039 1.627 0.925 0.570 0.875 0.625 O 1.210 Z: 10 3.424 1.633 0.441 0.375 0.778 0.556 CB 0.712 8 residues pruned to eliminate duplicates Z: 7 4.591 1.358 0.304 0.584 0.833 0.667 CA 1.172 7 residues pruned to eliminate duplicates Z: 15 25.241 1.887 0.792 0.916 1.000 0.857 CA 1.409 15 residues pruned to eliminate duplicates Z: 17 9.424 1.708 0.762 0.448 0.750 0.438 CB 1.101 17 residues pruned to eliminate duplicates Z: 6 5.610 1.783 -0.027 0.672 1.000 0.600 CB 1.233 Z: 16 22.152 1.653 1.179 0.877 0.933 0.667 CA 1.235 22 residues pruned to eliminate duplicates Z: 20 14.205 1.637 1.018 0.442 0.842 0.579 CB 1.244 16 residues pruned to eliminate duplicates Z: 17 17.214 1.826 0.859 0.500 0.875 0.625 CB 1.448 16 residues pruned to eliminate duplicates Z: 7 6.598 1.614 0.554 0.614 0.833 0.667 CB 1.157 Z: 17 18.676 1.800 0.634 0.867 1.000 0.750 CB 1.161 17 residues pruned to eliminate duplicates Z: 32 26.925 1.877 0.876 0.494 0.968 0.677 CB 1.427 38 residues pruned to eliminate duplicates Z: 11 3.369 1.547 0.181 0.536 0.800 0.300 CB 0.704 Z: 45 30.094 1.912 0.919 0.544 0.909 0.614 CB 1.303 46 residues pruned to eliminate duplicates Z: 14 13.145 1.801 0.991 0.397 0.923 0.385 CB 1.228 15 residues pruned to eliminate duplicates Z: 31 23.504 1.845 0.949 0.712 0.867 0.600 CB 1.136 31 residues pruned to eliminate duplicates Z: 25 13.043 1.626 0.747 0.487 0.917 0.500 CB 1.036 25 residues pruned to eliminate duplicates Z: 10 5.671 1.663 0.686 0.575 0.889 0.556 CB 0.706 10 residues pruned to eliminate duplicates Z: 8 3.585 1.426 0.638 0.435 0.571 0.429 O 1.085 8 residues pruned to eliminate duplicates Z: 15 5.670 1.596 0.030 0.414 0.929 0.571 CB 1.087 9 residues pruned to eliminate duplicates Z: 19 13.595 1.899 0.480 0.500 0.833 0.500 CB 1.368 19 residues pruned to eliminate duplicates Z: 13 10.448 1.784 0.602 0.563 0.917 0.667 CB 1.083 13 residues pruned to eliminate duplicates Z: 8 13.078 1.831 0.584 0.797 1.000 0.714 CB 1.314 8 residues pruned to eliminate duplicates Z: 12 6.587 1.557 0.472 0.519 1.000 0.636 CB 0.850 12 residues pruned to eliminate duplicates Z: 6 3.314 1.343 0.063 0.788 0.800 0.400 CB 1.007 6 residues pruned to eliminate duplicates Z: 8 3.557 1.666 0.122 0.341 0.857 0.571 CB 0.997 Z: 32 30.336 1.899 0.809 0.685 0.935 0.710 CA 1.430 32 residues pruned to eliminate duplicates Z: 14 10.794 1.658 0.780 0.484 0.846 0.615 CB 1.217 14 residues pruned to eliminate duplicates Z: 14 9.683 1.765 0.641 0.430 0.769 0.692 CB 1.296 14 residues pruned to eliminate duplicates Z: 10 5.511 1.553 0.616 0.410 0.778 0.444 CB 1.035 10 residues pruned to eliminate duplicates Z: 21 5.788 1.537 0.313 0.364 0.850 0.350 CB 0.873 21 residues pruned to eliminate duplicates Z: 8 3.464 1.616 0.450 0.438 0.857 0.429 CB 0.695 8 residues pruned to eliminate duplicates Z: 17 12.916 1.722 0.769 0.423 0.812 0.438 CB 1.413 17 residues pruned to eliminate duplicates Z: 10 6.426 1.793 0.131 0.384 0.889 0.556 CB 1.344 Z: 12 3.444 1.487 0.406 0.360 0.818 0.545 CB 0.705 7 residues pruned to eliminate duplicates Z: 7 4.674 1.747 0.610 0.457 0.667 0.333 CB 1.063 6 residues pruned to eliminate duplicates Z: 6 3.225 1.495 0.095 0.446 0.800 0.400 C 1.164 Z: 16 16.072 1.862 0.711 0.524 0.867 0.667 CB 1.468 16 residues pruned to eliminate duplicates Z: 15 18.740 1.810 0.571 0.910 1.000 0.857 CA 1.250 15 residues pruned to eliminate duplicates 6 1.313 1.260 0.170 0.289 0.600 0.600 CB 0.841 ? Z: 9 9.214 1.677 0.666 0.807 0.750 0.625 CA 1.190 9 residues pruned to eliminate duplicates Z: 22 24.630 1.907 0.718 0.741 0.905 0.905 CA 1.461 22 residues pruned to eliminate duplicates Z: 15 6.509 1.778 0.475 0.466 0.714 0.500 CB 0.961 15 residues pruned to eliminate duplicates Z: 10 5.636 1.478 0.486 0.347 1.000 0.556 N 1.010 Z: 7 9.760 1.846 0.751 0.547 0.833 0.667 CA 1.414 7 residues pruned to eliminate duplicates Z: 9 3.773 1.355 0.246 0.343 0.875 0.625 CB 1.071 Z: 21 16.317 1.862 0.869 0.468 0.900 0.450 CB 1.203 21 residues pruned to eliminate duplicates Z: 27 23.126 1.829 0.935 0.565 0.846 0.654 CB 1.421 27 residues pruned to eliminate duplicates Z: 11 11.133 1.871 0.618 0.474 0.900 0.700 CB 1.327 11 residues pruned to eliminate duplicates Z: 16 22.889 1.725 0.774 0.921 1.000 0.800 CA 1.359 16 residues pruned to eliminate duplicates Z: 14 16.126 1.738 0.805 0.603 0.923 0.615 CB 1.400 14 residues pruned to eliminate duplicates Z: 17 12.844 1.588 0.943 0.543 0.812 0.625 CB 1.228 16 residues pruned to eliminate duplicates Z: 9 6.869 1.659 0.257 0.652 1.000 0.625 CB 1.010 8 residues pruned to eliminate duplicates Z: 11 11.111 1.749 0.806 0.548 0.800 0.700 CB 1.327 9 residues pruned to eliminate duplicates Z: 10 2.837 1.440 0.425 0.209 0.778 0.556 CB 0.836 Z: 8 3.097 1.425 0.223 0.330 0.857 0.571 CB 0.944 Z: 6 3.454 1.451 1.126 0.292 0.600 0.600 CB 1.054 Z: 18 27.157 1.763 1.051 0.858 0.941 0.588 CA 1.425 17 residues pruned to eliminate duplicates Z: 9 8.058 1.580 0.655 0.658 0.750 0.250 CB 1.254 9 residues pruned to eliminate duplicates Z: 12 8.346 1.623 0.652 0.393 0.818 0.455 CA 1.283 12 residues pruned to eliminate duplicates Z: 19 11.102 1.712 0.839 0.442 0.833 0.500 CB 1.058 19 residues pruned to eliminate duplicates Z: 18 13.309 1.887 0.590 0.431 0.824 0.588 CB 1.403 18 residues pruned to eliminate duplicates Z: 10 6.704 1.594 0.557 0.334 0.889 0.444 CB 1.215 Z: 7 6.054 1.594 0.609 0.435 0.833 0.667 CB 1.237 10 residues pruned to eliminate duplicates Z: 20 25.797 1.949 0.632 0.918 0.947 0.947 CB 1.385 20 residues pruned to eliminate duplicates Z: 17 6.223 1.522 0.477 0.323 0.875 0.688 CB 0.961 17 residues pruned to eliminate duplicates Z: 17 6.338 1.655 0.690 0.366 0.750 0.500 CB 0.871 18 residues pruned to eliminate duplicates Z: 15 9.187 1.582 0.477 0.467 0.929 0.643 CB 1.170 15 residues pruned to eliminate duplicates Z: 17 11.411 1.821 0.547 0.308 0.875 0.562 CB 1.433 17 residues pruned to eliminate duplicates Z: 15 16.513 1.824 0.950 0.563 0.929 0.714 CB 1.257 14 residues pruned to eliminate duplicates Z: 44 27.288 1.858 0.710 0.559 0.884 0.674 CB 1.399 56 residues pruned to eliminate duplicates Z: 8 2.849 1.383 0.363 0.381 0.857 0.286 CB 0.756 Z: 17 20.630 1.669 1.010 0.872 0.938 0.812 CB 1.195 17 residues pruned to eliminate duplicates Z: 12 14.315 1.796 0.702 0.657 0.909 0.727 CA 1.343 12 residues pruned to eliminate duplicates Z: 7 3.905 1.737 -0.064 0.438 0.833 0.667 CB 1.255 7 residues pruned to eliminate duplicates Z: 8 11.177 1.923 0.843 0.509 1.000 0.571 CB 1.181 8 residues pruned to eliminate duplicates Z: 40 23.772 1.849 0.974 0.493 0.872 0.538 CB 1.205 40 residues pruned to eliminate duplicates Z: 34 22.227 1.792 0.840 0.545 0.909 0.545 CB 1.235 34 residues pruned to eliminate duplicates Z: 18 12.181 1.779 0.651 0.400 0.882 0.412 CB 1.267 18 residues pruned to eliminate duplicates Z: 14 8.976 1.551 0.511 0.519 0.923 0.615 CA 1.129 12 residues pruned to eliminate duplicates Z: 28 27.197 1.863 0.851 0.680 0.963 0.815 CA 1.336 28 residues pruned to eliminate duplicates Z: 10 4.881 1.457 0.308 0.439 0.889 0.667 CB 1.023 6 1.698 1.232 0.341 0.454 0.600 0.600 CB 0.803 ? Z: 17 20.869 1.772 0.738 0.801 1.000 0.625 CB 1.302 17 residues pruned to eliminate duplicates Z: 13 11.246 1.726 0.499 0.396 0.917 0.500 CB 1.527 13 residues pruned to eliminate duplicates Z: 36 28.550 1.870 0.805 0.715 0.943 0.600 CB 1.248 36 residues pruned to eliminate duplicates Z: 18 7.804 1.632 0.505 0.395 0.882 0.529 CB 0.976 18 residues pruned to eliminate duplicates Z: 13 6.988 1.741 0.182 0.375 0.917 0.667 CB 1.221 13 residues pruned to eliminate duplicates Z: 14 8.175 1.603 0.801 0.288 0.846 0.385 CB 1.177 14 residues pruned to eliminate duplicates Z: 23 17.361 1.844 0.689 0.584 0.864 0.636 CA 1.270 23 residues pruned to eliminate duplicates Z: 20 23.495 1.884 0.961 0.898 0.947 0.737 CB 1.101 20 residues pruned to eliminate duplicates Z: 6 3.559 1.542 0.286 0.430 0.800 0.400 CB 1.079 Z: 13 6.648 1.680 0.382 0.394 0.750 0.417 CB 1.233 6 residues pruned to eliminate duplicates Z: 11 14.473 1.751 0.836 0.681 1.000 0.800 CA 1.205 12 residues pruned to eliminate duplicates Z: 18 11.966 1.881 0.987 0.411 0.824 0.412 CB 1.035 18 residues pruned to eliminate duplicates Z: 12 9.578 1.843 0.231 0.333 1.000 0.545 CA 1.528 12 residues pruned to eliminate duplicates Z: 18 13.581 1.691 0.643 0.606 0.882 0.529 CB 1.215 18 residues pruned to eliminate duplicates Z: 8 10.317 1.741 0.803 0.784 0.714 0.571 CA 1.355 8 residues pruned to eliminate duplicates Z: 25 9.145 1.817 0.583 0.386 0.625 0.375 CB 1.172 25 residues pruned to eliminate duplicates Z: 6 6.765 1.504 0.393 0.820 1.000 0.800 O 1.094 6 residues pruned to eliminate duplicates Z: 9 5.074 1.102 0.702 0.690 1.000 0.625 N 0.804 419 residues left after pruning, divided into chains as follows: A: 13 B: 47 C: 14 D: 7 E: 13 F: 34 G: 33 H: 34 I: 19 J: 7 K: 41 L: 14 M: 15 N: 43 O: 6 P: 34 Q: 16 R: 12 S: 17 CC for partial structure against native data = 37.59 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.420, Connect. = 0.744 for dens.mod. cycle 1 = 0.300, Contrast = 0.489, Connect. = 0.764 for dens.mod. cycle 2 = 0.300, Contrast = 0.582, Connect. = 0.782 for dens.mod. cycle 3 = 0.300, Contrast = 0.594, Connect. = 0.783 for dens.mod. cycle 4 = 0.300, Contrast = 0.606, Connect. = 0.785 for dens.mod. cycle 5 = 0.300, Contrast = 0.611, Connect. = 0.787 for dens.mod. cycle 6 = 0.300, Contrast = 0.616, Connect. = 0.788 for dens.mod. cycle 7 = 0.300, Contrast = 0.619, Connect. = 0.790 for dens.mod. cycle 8 = 0.300, Contrast = 0.622, Connect. = 0.791 for dens.mod. cycle 9 = 0.300, Contrast = 0.623, Connect. = 0.792 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1778 peaks > 0.5 sigma used to seed fragment search Space for about 647 unique residues taking solvent into account 506 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 25 28.612 1.945 0.782 0.840 0.917 0.667 CB 1.372 B: 16 22.567 2.020 0.935 0.567 0.867 0.667 CB 1.613 C: 17 24.065 1.822 0.985 0.803 0.938 0.688 CB 1.361 D: 14 29.201 1.908 1.103 0.884 1.000 0.769 CB 1.458 17 residues pruned to eliminate duplicates E: 24 18.378 1.947 0.607 0.448 0.826 0.478 CB 1.563 16 residues pruned to eliminate duplicates F: 24 29.008 1.979 0.823 0.873 0.913 0.609 CB 1.337 G: 25 32.180 1.939 0.893 0.862 0.958 0.708 CB 1.371 25 residues pruned to eliminate duplicates H: 38 22.801 1.889 0.632 0.423 0.946 0.378 CB 1.393 I: 24 29.951 1.983 0.874 0.883 0.957 0.696 CB 1.270 24 residues pruned to eliminate duplicates J: 18 15.670 1.915 0.507 0.434 0.941 0.588 CB 1.498 K: 21 30.051 2.003 0.827 0.943 0.950 0.850 CB 1.339 21 residues pruned to eliminate duplicates L: 21 29.327 2.020 0.836 0.929 0.950 0.600 CB 1.303 21 residues pruned to eliminate duplicates M: 28 24.882 1.986 0.650 0.513 0.926 0.556 CB 1.558 24 residues pruned to eliminate duplicates N: 49 30.809 1.976 0.616 0.627 0.917 0.729 CB 1.347 45 residues pruned to eliminate duplicates O: 25 27.292 1.919 0.784 0.859 0.958 0.792 CB 1.249 25 residues pruned to eliminate duplicates P: 24 30.218 2.014 0.698 0.880 0.957 0.783 CB 1.396 24 residues pruned to eliminate duplicates Q: 23 27.301 1.949 0.992 0.842 0.909 0.682 CB 1.229 23 residues pruned to eliminate duplicates R: 18 22.698 1.835 0.545 0.929 1.000 0.882 CA 1.359 S: 13 13.597 1.948 0.453 0.471 0.917 0.667 CB 1.558 13 residues pruned to eliminate duplicates T: 20 26.393 1.841 0.652 0.888 0.947 0.842 CA 1.515 18 residues pruned to eliminate duplicates U: 32 23.408 1.922 0.671 0.477 0.871 0.581 CB 1.539 30 residues pruned to eliminate duplicates V: 26 27.973 1.980 0.680 0.720 0.920 0.800 CA 1.498 W: 32 26.105 1.970 0.833 0.519 0.839 0.677 CB 1.519 30 residues pruned to eliminate duplicates X: 23 30.114 2.035 0.767 0.878 0.955 0.909 CB 1.357 23 residues pruned to eliminate duplicates Y: 35 20.755 1.894 0.461 0.581 0.824 0.559 CB 1.445 35 residues pruned to eliminate duplicates Z: 25 32.687 1.898 0.798 0.852 1.000 0.583 CB 1.447 24 residues pruned to eliminate duplicates Z: 11 5.640 1.858 0.462 0.468 0.800 0.600 CB 0.848 Z: 29 30.582 2.034 0.869 0.549 0.893 0.643 CB 1.623 32 residues pruned to eliminate duplicates Z: 18 27.930 2.051 0.826 0.651 0.941 0.765 CB 1.670 19 residues pruned to eliminate duplicates Z: 25 18.361 1.839 0.927 0.500 0.875 0.583 CB 1.209 Z: 22 24.497 1.969 0.755 0.845 0.952 0.762 CB 1.208 22 residues pruned to eliminate duplicates Z: 21 14.191 1.824 0.453 0.403 0.900 0.600 CB 1.473 21 residues pruned to eliminate duplicates Z: 23 29.979 1.991 0.823 0.857 1.000 0.727 CB 1.297 23 residues pruned to eliminate duplicates Z: 30 13.781 1.742 0.703 0.419 0.862 0.448 CB 1.089 25 residues pruned to eliminate duplicates Z: 20 29.626 2.035 0.805 0.910 1.000 0.632 CB 1.313 20 residues pruned to eliminate duplicates Z: 15 20.672 1.875 0.587 0.830 0.929 0.929 CA 1.503 15 residues pruned to eliminate duplicates Z: 14 31.507 1.953 1.126 0.918 1.000 0.923 CA 1.485 15 residues pruned to eliminate duplicates Z: 23 29.956 1.972 0.857 0.852 1.000 0.818 CB 1.290 23 residues pruned to eliminate duplicates Z: 12 9.844 1.917 0.412 0.479 0.909 0.455 CA 1.233 12 residues pruned to eliminate duplicates Z: 13 11.351 1.752 0.754 0.749 0.667 0.417 CB 1.281 13 residues pruned to eliminate duplicates Z: 9 13.038 1.858 0.834 0.634 1.000 0.625 CB 1.193 Z: 6 5.517 1.871 0.180 0.540 1.000 0.400 CB 1.075 Z: 19 17.266 1.816 0.723 0.554 0.889 0.444 CB 1.389 19 residues pruned to eliminate duplicates Z: 20 14.311 1.841 0.618 0.447 0.895 0.632 CB 1.300 Z: 21 13.283 1.820 0.536 0.436 0.850 0.600 CB 1.335 22 residues pruned to eliminate duplicates Z: 79 32.880 1.924 0.645 0.510 0.872 0.487 CB 1.337 81 residues pruned to eliminate duplicates Z: 15 24.610 1.870 1.022 0.840 0.929 0.714 CA 1.398 13 residues pruned to eliminate duplicates Z: 10 8.505 1.927 0.655 0.525 0.778 0.667 CA 1.115 10 residues pruned to eliminate duplicates Z: 19 24.516 1.897 0.483 0.921 0.944 0.944 CA 1.531 19 residues pruned to eliminate duplicates Z: 23 28.033 1.952 0.921 0.846 0.955 0.636 CB 1.241 24 residues pruned to eliminate duplicates Z: 24 27.238 1.971 0.632 0.854 0.913 0.783 CB 1.428 24 residues pruned to eliminate duplicates Z: 12 10.339 1.942 0.311 0.519 1.000 0.545 CA 1.201 Z: 27 30.357 1.894 0.745 0.839 0.962 0.692 CB 1.399 27 residues pruned to eliminate duplicates Z: 18 22.255 1.899 0.855 0.587 1.000 0.647 CB 1.410 18 residues pruned to eliminate duplicates Z: 18 27.308 1.860 0.689 0.892 1.000 0.706 CA 1.515 18 residues pruned to eliminate duplicates Z: 12 5.158 1.591 0.573 0.313 0.727 0.364 CB 1.051 Z: 22 16.284 1.865 0.586 0.432 0.905 0.619 CB 1.425 18 residues pruned to eliminate duplicates Z: 19 25.746 1.842 0.859 0.913 0.889 0.778 CA 1.411 19 residues pruned to eliminate duplicates Z: 12 8.639 1.795 0.426 0.443 0.818 0.455 CB 1.319 Z: 6 4.972 1.639 0.410 0.482 0.800 0.600 CB 1.225 Z: 6 7.221 1.775 0.643 0.467 0.800 0.800 CA 1.431 Z: 17 18.057 1.954 0.461 0.492 1.000 0.562 CB 1.594 17 residues pruned to eliminate duplicates Z: 43 25.224 1.907 0.387 0.586 1.000 0.643 CB 1.354 40 residues pruned to eliminate duplicates Z: 14 17.844 1.904 0.386 0.916 1.000 1.000 CA 1.325 14 residues pruned to eliminate duplicates Z: 25 25.500 1.892 0.976 0.816 0.875 0.542 CB 1.208 24 residues pruned to eliminate duplicates Z: 14 28.554 1.925 1.041 0.895 1.000 0.769 CB 1.445 14 residues pruned to eliminate duplicates Z: 6 4.237 1.418 0.444 0.757 0.800 0.800 O 0.920 6 residues pruned to eliminate duplicates Z: 7 5.015 1.612 0.590 0.453 0.667 0.667 CB 1.258 Z: 20 25.608 1.904 0.708 0.889 1.000 0.842 CB 1.301 20 residues pruned to eliminate duplicates Z: 11 22.522 1.877 0.847 0.912 1.000 0.700 CB 1.455 11 residues pruned to eliminate duplicates Z: 24 26.105 2.004 0.491 0.886 1.000 0.957 CB 1.314 24 residues pruned to eliminate duplicates Z: 16 10.253 1.784 0.630 0.415 0.933 0.667 CB 1.066 Z: 14 8.193 1.908 0.380 0.447 0.846 0.385 CB 1.077 10 residues pruned to eliminate duplicates Z: 21 22.931 1.965 0.432 0.936 1.000 0.900 CB 1.269 21 residues pruned to eliminate duplicates Z: 13 8.487 1.655 0.622 0.280 0.833 0.250 CB 1.405 Z: 11 20.209 2.027 0.672 0.684 1.000 0.900 CA 1.593 11 residues pruned to eliminate duplicates Z: 35 23.099 1.884 0.600 0.491 0.941 0.559 CB 1.410 40 residues pruned to eliminate duplicates Z: 29 30.377 2.045 0.837 0.603 0.929 0.643 CB 1.491 29 residues pruned to eliminate duplicates Z: 11 10.573 2.003 0.599 0.548 0.800 0.700 CA 1.244 11 residues pruned to eliminate duplicates Z: 17 19.340 2.036 0.554 0.559 0.875 0.500 CA 1.649 17 residues pruned to eliminate duplicates Z: 16 18.839 1.993 0.577 0.608 1.000 0.600 CA 1.397 16 residues pruned to eliminate duplicates Z: 14 23.952 1.912 0.646 0.928 1.000 1.000 CA 1.478 14 residues pruned to eliminate duplicates Z: 29 28.149 1.995 0.804 0.580 0.893 0.714 CB 1.532 29 residues pruned to eliminate duplicates Z: 41 26.043 1.860 0.777 0.628 0.900 0.550 CB 1.227 29 residues pruned to eliminate duplicates Z: 29 17.196 1.744 0.928 0.475 0.893 0.500 CB 1.110 29 residues pruned to eliminate duplicates Z: 24 21.836 1.992 0.416 0.851 0.870 0.826 CB 1.374 24 residues pruned to eliminate duplicates Z: 18 31.948 1.954 0.860 0.893 1.000 0.824 CB 1.531 20 residues pruned to eliminate duplicates Z: 42 26.769 1.940 0.781 0.531 0.854 0.512 CB 1.374 33 residues pruned to eliminate duplicates Z: 24 28.152 1.993 0.757 0.870 0.957 0.739 CB 1.279 24 residues pruned to eliminate duplicates Z: 9 8.539 1.985 0.369 0.457 0.750 0.750 CB 1.549 9 residues pruned to eliminate duplicates Z: 30 23.552 1.956 0.717 0.538 0.828 0.621 CB 1.516 30 residues pruned to eliminate duplicates Z: 18 29.425 1.900 0.823 0.900 1.000 0.941 CA 1.471 18 residues pruned to eliminate duplicates Z: 18 21.001 1.856 0.785 0.590 1.000 0.529 CB 1.411 18 residues pruned to eliminate duplicates Z: 16 20.277 1.856 0.791 0.637 1.000 0.533 CB 1.385 16 residues pruned to eliminate duplicates Z: 7 3.481 1.612 0.359 0.410 0.833 0.667 CB 0.856 Z: 24 26.561 2.009 0.537 0.899 0.957 0.913 CB 1.340 24 residues pruned to eliminate duplicates Z: 8 13.544 1.741 0.656 0.812 1.000 0.571 CA 1.353 11 residues pruned to eliminate duplicates Z: 19 12.478 1.936 0.286 0.377 0.833 0.444 CB 1.617 18 residues pruned to eliminate duplicates Z: 8 7.533 1.744 0.470 0.657 0.714 0.429 CA 1.344 8 residues pruned to eliminate duplicates Z: 12 20.136 1.875 1.026 0.871 0.909 0.636 CB 1.283 12 residues pruned to eliminate duplicates Z: 30 21.475 1.862 0.607 0.595 0.931 0.690 CA 1.308 30 residues pruned to eliminate duplicates Z: 11 10.233 1.690 0.751 0.561 0.900 0.400 CB 1.144 8 residues pruned to eliminate duplicates Z: 18 30.836 1.915 0.772 0.924 1.000 0.765 CA 1.547 17 residues pruned to eliminate duplicates Z: 10 9.210 1.712 0.701 0.424 1.000 0.556 CA 1.140 Z: 8 8.521 1.862 0.732 0.557 0.714 0.571 CA 1.323 8 residues pruned to eliminate duplicates Z: 9 8.786 1.824 0.357 0.551 0.875 0.875 CB 1.364 9 residues pruned to eliminate duplicates Z: 30 19.490 1.887 0.508 0.613 0.897 0.621 CA 1.275 30 residues pruned to eliminate duplicates Z: 16 23.142 1.884 0.780 0.780 1.000 0.533 CB 1.392 16 residues pruned to eliminate duplicates Z: 23 26.064 1.956 0.937 0.866 0.909 0.727 CB 1.181 23 residues pruned to eliminate duplicates Z: 9 3.056 1.743 0.258 0.398 0.750 0.625 CB 0.732 Z: 19 10.619 1.813 0.378 0.351 0.833 0.500 CB 1.413 19 residues pruned to eliminate duplicates Z: 8 3.650 1.536 0.572 0.304 0.571 0.429 N 1.243 Z: 28 20.530 1.931 0.658 0.613 0.815 0.556 CB 1.361 28 residues pruned to eliminate duplicates Z: 24 24.066 1.817 0.883 0.871 0.957 0.652 CB 1.119 24 residues pruned to eliminate duplicates Z: 28 29.944 1.993 0.764 0.697 1.000 0.778 CB 1.369 28 residues pruned to eliminate duplicates Z: 18 14.830 1.844 0.545 0.535 0.941 0.529 CB 1.296 18 residues pruned to eliminate duplicates Z: 14 11.499 1.912 0.358 0.509 0.923 0.615 CA 1.319 12 residues pruned to eliminate duplicates Z: 16 20.285 1.992 0.683 0.632 0.933 0.733 CB 1.479 16 residues pruned to eliminate duplicates Z: 14 22.089 1.931 0.702 0.879 1.000 0.923 CA 1.352 14 residues pruned to eliminate duplicates Z: 8 7.338 1.809 0.235 0.685 0.857 0.714 CB 1.222 Z: 23 28.145 1.909 0.683 0.869 0.955 0.864 CA 1.429 23 residues pruned to eliminate duplicates Z: 15 20.348 1.795 0.517 0.913 1.000 0.929 CA 1.413 15 residues pruned to eliminate duplicates Z: 17 19.415 1.761 0.671 0.810 1.000 0.938 CA 1.259 17 residues pruned to eliminate duplicates Z: 7 3.344 1.644 -0.143 0.442 0.833 0.500 CB 1.234 Z: 30 22.858 1.984 0.805 0.475 0.793 0.690 CB 1.532 30 residues pruned to eliminate duplicates Z: 15 8.728 1.633 0.461 0.271 0.929 0.571 N 1.366 8 residues pruned to eliminate duplicates Z: 20 30.700 1.866 0.816 0.906 1.000 0.737 CB 1.478 20 residues pruned to eliminate duplicates Z: 30 21.143 1.951 0.640 0.487 0.828 0.483 CB 1.502 30 residues pruned to eliminate duplicates Z: 24 25.126 2.041 0.710 0.678 0.870 0.783 CB 1.465 25 residues pruned to eliminate duplicates Z: 21 30.246 1.932 1.194 0.935 1.000 0.500 CB 1.112 21 residues pruned to eliminate duplicates Z: 30 22.634 1.828 0.689 0.599 0.862 0.724 CB 1.437 38 residues pruned to eliminate duplicates Z: 16 17.028 1.785 0.791 0.619 0.933 0.600 CB 1.317 16 residues pruned to eliminate duplicates Z: 6 4.332 1.643 -0.023 0.446 1.000 0.800 N 1.277 Z: 21 16.388 1.911 0.619 0.411 0.850 0.500 CB 1.531 21 residues pruned to eliminate duplicates Z: 18 28.012 1.883 0.911 0.873 0.941 0.765 CA 1.461 29 residues pruned to eliminate duplicates Z: 9 5.227 1.668 0.493 0.486 0.625 0.500 CB 1.205 9 residues pruned to eliminate duplicates Z: 25 16.616 1.789 0.741 0.493 0.792 0.583 CB 1.384 22 residues pruned to eliminate duplicates Z: 21 14.567 1.792 0.800 0.471 0.750 0.550 N 1.387 21 residues pruned to eliminate duplicates Z: 19 17.582 1.860 0.915 0.494 0.833 0.500 CB 1.404 19 residues pruned to eliminate duplicates Z: 24 31.459 1.964 0.984 0.840 0.957 0.739 CB 1.314 24 residues pruned to eliminate duplicates Z: 14 9.861 1.793 0.610 0.418 0.846 0.462 CB 1.221 18 residues pruned to eliminate duplicates Z: 8 6.087 1.745 0.487 0.318 0.857 0.429 N 1.266 8 residues pruned to eliminate duplicates Z: 28 15.203 1.722 0.748 0.427 0.815 0.481 CB 1.287 28 residues pruned to eliminate duplicates Z: 6 2.296 1.713 0.918 0.296 0.600 0.400 CB 0.654 Z: 8 5.084 1.540 0.204 0.343 1.000 0.571 N 1.230 4 residues pruned to eliminate duplicates Z: 21 17.233 1.907 0.597 0.482 0.900 0.600 CB 1.432 21 residues pruned to eliminate duplicates Z: 21 24.225 2.019 0.389 0.898 1.000 0.850 CB 1.381 21 residues pruned to eliminate duplicates Z: 21 7.009 1.807 0.261 0.319 0.700 0.350 CB 1.200 34 residues pruned to eliminate duplicates Z: 9 12.428 1.784 0.694 0.619 1.000 0.750 CB 1.299 7 residues pruned to eliminate duplicates Z: 13 16.059 1.559 0.667 0.909 1.000 0.917 CB 1.266 Z: 21 20.596 1.892 0.423 0.910 0.900 0.750 CA 1.348 21 residues pruned to eliminate duplicates Z: 33 28.037 1.955 0.667 0.497 1.000 0.625 CB 1.525 33 residues pruned to eliminate duplicates Z: 18 25.268 1.907 0.666 0.912 0.941 0.824 CA 1.452 18 residues pruned to eliminate duplicates Z: 10 6.020 1.749 0.315 0.474 0.889 0.778 CB 1.008 9 residues pruned to eliminate duplicates Z: 16 16.738 1.735 0.520 0.824 0.933 0.733 CA 1.327 16 residues pruned to eliminate duplicates Z: 14 4.561 1.601 0.428 0.261 0.769 0.385 CA 0.945 Z: 6 5.273 1.811 0.350 0.418 0.800 0.800 N 1.313 Z: 24 28.043 1.990 0.574 0.856 1.000 0.913 CB 1.377 24 residues pruned to eliminate duplicates Z: 8 7.973 1.509 0.517 0.536 1.000 0.714 N 1.271 Z: 20 9.890 1.817 0.437 0.355 0.842 0.421 CB 1.207 15 residues pruned to eliminate duplicates Z: 6 4.869 1.664 0.123 0.569 0.800 0.800 N 1.363 6 residues pruned to eliminate duplicates Z: 16 22.426 1.930 0.822 0.644 1.000 0.733 CB 1.440 16 residues pruned to eliminate duplicates Z: 6 6.389 1.702 1.004 0.525 0.800 0.600 N 1.021 6 residues pruned to eliminate duplicates Z: 17 18.900 1.952 0.496 0.616 0.938 0.688 CA 1.546 17 residues pruned to eliminate duplicates Z: 8 4.373 1.720 0.037 0.389 1.000 0.571 CB 1.042 8 residues pruned to eliminate duplicates Z: 10 7.451 1.717 0.434 0.537 0.778 0.667 CB 1.251 Z: 13 14.105 1.576 0.717 0.823 1.000 0.667 CB 1.137 13 residues pruned to eliminate duplicates Z: 24 25.026 1.931 0.417 0.854 1.000 0.826 CB 1.409 24 residues pruned to eliminate duplicates Z: 13 8.115 1.806 0.356 0.459 0.667 0.583 N 1.497 6 residues pruned to eliminate duplicates Z: 15 5.582 1.663 0.463 0.359 0.714 0.357 CB 0.999 15 residues pruned to eliminate duplicates Z: 6 2.295 1.540 0.508 0.296 0.800 0.600 CB 0.694 Z: 32 23.154 1.951 0.678 0.500 0.871 0.613 CB 1.458 32 residues pruned to eliminate duplicates Z: 14 14.392 1.535 0.539 0.922 1.000 1.000 CA 1.188 13 residues pruned to eliminate duplicates Z: 11 3.539 1.486 0.525 0.326 0.600 0.400 N 0.997 Z: 29 28.388 2.013 0.660 0.595 0.893 0.750 CB 1.642 29 residues pruned to eliminate duplicates Z: 6 3.225 1.720 0.550 0.537 0.800 0.600 CB 0.652 Z: 24 17.585 1.846 0.794 0.450 0.826 0.522 CB 1.410 38 residues pruned to eliminate duplicates Z: 22 27.123 2.007 0.730 0.840 0.905 0.762 CB 1.406 22 residues pruned to eliminate duplicates Z: 24 26.315 1.910 0.548 0.886 1.000 0.826 CB 1.339 24 residues pruned to eliminate duplicates Z: 7 3.687 1.444 0.878 0.418 0.667 0.667 CB 0.907 Z: 17 19.859 1.993 0.560 0.549 1.000 0.625 CB 1.522 17 residues pruned to eliminate duplicates Z: 14 30.176 1.889 1.100 0.901 1.000 0.615 CA 1.506 14 residues pruned to eliminate duplicates Z: 16 12.917 1.930 0.549 0.557 0.933 0.800 CB 1.131 16 residues pruned to eliminate duplicates Z: 20 18.187 1.847 0.724 0.501 0.895 0.632 CB 1.464 19 residues pruned to eliminate duplicates Z: 41 21.792 1.854 0.587 0.513 0.850 0.550 CB 1.360 41 residues pruned to eliminate duplicates Z: 17 11.590 1.786 0.614 0.347 0.875 0.438 CB 1.357 13 residues pruned to eliminate duplicates Z: 7 9.271 1.717 0.693 0.617 0.833 0.833 N 1.399 6 residues pruned to eliminate duplicates Z: 14 10.200 1.777 0.566 0.380 0.769 0.615 CB 1.501 14 residues pruned to eliminate duplicates Z: 23 22.870 1.967 0.398 0.895 0.955 0.909 CA 1.331 23 residues pruned to eliminate duplicates Z: 8 6.642 1.672 0.364 0.491 0.857 0.286 CB 1.296 8 residues pruned to eliminate duplicates Z: 9 11.894 1.714 0.508 0.825 1.000 0.375 CA 1.227 9 residues pruned to eliminate duplicates Z: 22 13.768 1.824 0.756 0.387 0.857 0.476 CB 1.233 22 residues pruned to eliminate duplicates Z: 8 2.693 1.468 0.349 0.433 0.714 0.429 CB 0.771 Z: 21 15.091 1.932 0.439 0.555 0.800 0.650 CB 1.438 21 residues pruned to eliminate duplicates Z: 8 8.600 1.650 0.563 0.830 0.714 0.429 CA 1.326 8 residues pruned to eliminate duplicates Z: 15 22.441 1.915 0.711 0.846 0.929 0.714 CA 1.465 15 residues pruned to eliminate duplicates Z: 13 4.955 1.546 0.301 0.332 0.833 0.417 CB 1.026 13 residues pruned to eliminate duplicates Z: 9 8.006 1.722 0.527 0.555 0.750 0.750 O 1.360 Z: 7 8.861 1.559 0.841 0.560 1.000 0.333 CA 1.189 7 residues pruned to eliminate duplicates Z: 9 4.417 1.681 0.500 0.426 0.625 0.625 CB 1.069 Z: 11 6.222 1.685 0.426 0.514 0.900 0.600 CB 0.897 6 1.631 1.666 0.391 0.465 0.600 0.600 CB 0.544 ? Z: 29 16.150 1.833 0.322 0.512 0.857 0.500 CB 1.452 29 residues pruned to eliminate duplicates Z: 6 6.288 1.564 0.173 0.688 1.000 0.800 CA 1.291 6 residues pruned to eliminate duplicates Z: 9 9.505 1.653 0.520 0.828 0.875 0.750 CA 1.151 9 residues pruned to eliminate duplicates Z: 30 25.601 2.018 0.707 0.523 0.862 0.621 CB 1.565 30 residues pruned to eliminate duplicates Z: 26 14.469 1.718 0.483 0.556 0.800 0.560 CB 1.345 26 residues pruned to eliminate duplicates Z: 14 10.099 1.781 0.388 0.387 1.000 0.462 CB 1.278 14 residues pruned to eliminate duplicates Z: 11 9.350 1.894 0.521 0.267 0.900 0.400 CB 1.487 11 residues pruned to eliminate duplicates Z: 12 6.132 1.643 0.218 0.493 0.909 0.636 CB 1.023 12 residues pruned to eliminate duplicates Z: 10 8.631 1.833 0.569 0.524 0.778 0.333 CB 1.257 Z: 14 5.001 1.681 0.008 0.347 0.923 0.615 CB 1.046 7 residues pruned to eliminate duplicates Z: 11 3.077 1.422 0.163 0.283 0.800 0.300 CB 0.939 Z: 27 23.467 1.961 0.543 0.689 0.885 0.808 CA 1.446 27 residues pruned to eliminate duplicates Z: 26 16.977 1.818 0.554 0.512 0.840 0.520 CB 1.414 37 residues pruned to eliminate duplicates Z: 43 22.393 1.905 0.557 0.582 0.857 0.524 CB 1.257 43 residues pruned to eliminate duplicates Z: 27 21.487 1.901 0.534 0.685 0.885 0.731 CA 1.379 27 residues pruned to eliminate duplicates Z: 25 24.645 1.911 0.488 0.879 0.917 0.917 CB 1.399 25 residues pruned to eliminate duplicates Z: 11 7.613 1.595 0.499 0.599 0.800 0.500 CB 1.145 Z: 13 5.952 1.859 0.264 0.337 0.833 0.500 CB 1.048 13 residues pruned to eliminate duplicates Z: 8 4.301 1.601 0.278 0.314 1.000 0.571 CA 0.976 Z: 12 12.540 1.928 0.574 0.435 0.909 0.636 CB 1.466 12 residues pruned to eliminate duplicates Z: 6 2.402 1.079 1.147 0.548 0.800 0.800 N 0.553 Z: 11 13.719 1.786 0.625 0.617 1.000 0.600 CA 1.338 10 residues pruned to eliminate duplicates Z: 6 5.427 1.743 0.263 0.490 0.800 0.400 CA 1.392 6 residues pruned to eliminate duplicates Z: 7 3.537 1.492 0.498 0.598 0.833 0.500 CB 0.706 Z: 7 5.282 1.599 0.653 0.358 0.833 0.500 N 1.141 Z: 14 12.309 1.525 0.579 0.836 0.923 0.846 CB 1.150 14 residues pruned to eliminate duplicates Z: 17 19.372 1.803 0.863 0.665 0.938 0.625 CB 1.320 17 residues pruned to eliminate duplicates Z: 18 18.218 1.864 0.755 0.578 0.941 0.647 CB 1.331 18 residues pruned to eliminate duplicates Z: 13 14.523 1.584 0.479 0.907 1.000 0.917 CA 1.272 13 residues pruned to eliminate duplicates Z: 15 4.750 1.673 0.232 0.383 0.714 0.429 CB 0.976 12 residues pruned to eliminate duplicates Z: 7 5.430 1.590 0.318 0.494 1.000 0.500 CB 1.065 5 residues pruned to eliminate duplicates Z: 14 12.799 1.946 0.494 0.490 0.846 0.462 CB 1.458 14 residues pruned to eliminate duplicates Z: 8 4.454 1.563 0.128 0.493 1.000 0.714 CB 0.962 Z: 7 5.170 1.607 0.322 0.489 0.833 0.667 CA 1.205 6 residues pruned to eliminate duplicates Z: 14 19.513 1.891 0.698 0.817 1.000 0.692 CA 1.279 14 residues pruned to eliminate duplicates Z: 36 20.563 1.855 0.534 0.589 0.886 0.600 CB 1.267 36 residues pruned to eliminate duplicates Z: 22 22.671 1.978 0.523 0.734 0.952 0.810 CA 1.397 22 residues pruned to eliminate duplicates Z: 18 31.542 1.884 0.915 0.927 1.000 0.647 CB 1.486 18 residues pruned to eliminate duplicates Z: 11 11.351 1.883 0.487 0.631 0.900 0.800 CB 1.260 11 residues pruned to eliminate duplicates Z: 13 15.943 1.566 0.557 0.927 1.000 0.750 CB 1.323 13 residues pruned to eliminate duplicates Z: 14 8.804 1.713 0.567 0.513 0.923 0.308 CB 0.973 14 residues pruned to eliminate duplicates Z: 14 4.900 1.735 0.233 0.343 0.846 0.385 CB 0.891 13 residues pruned to eliminate duplicates Z: 18 17.287 1.806 0.729 0.672 0.824 0.765 CA 1.391 18 residues pruned to eliminate duplicates 6 1.823 1.367 0.032 0.422 0.800 0.600 CB 0.783 ? Z: 15 13.920 1.831 0.886 0.437 0.857 0.571 CB 1.341 Z: 8 7.787 1.776 0.541 0.832 0.857 0.857 CB 0.942 8 residues pruned to eliminate duplicates Z: 14 5.809 1.477 0.484 0.543 0.769 0.692 CB 0.916 Z: 17 25.293 1.897 0.579 0.938 1.000 0.938 CA 1.468 17 residues pruned to eliminate duplicates Z: 11 10.359 1.596 0.807 0.527 0.900 0.600 CB 1.229 11 residues pruned to eliminate duplicates Z: 10 7.690 1.886 0.356 0.458 0.889 0.556 CB 1.177 10 residues pruned to eliminate duplicates Z: 20 8.025 1.619 0.391 0.376 0.895 0.421 CB 1.043 14 residues pruned to eliminate duplicates Z: 6 3.123 1.540 0.354 0.297 1.000 0.600 CB 0.840 Z: 20 11.789 1.829 0.414 0.457 0.789 0.368 CB 1.384 20 residues pruned to eliminate duplicates Z: 14 18.782 1.900 0.367 0.889 1.000 0.923 CA 1.444 14 residues pruned to eliminate duplicates Z: 19 11.658 1.825 0.520 0.456 0.833 0.556 CB 1.244 19 residues pruned to eliminate duplicates Z: 14 17.064 1.529 0.867 0.927 1.000 0.769 CB 1.162 14 residues pruned to eliminate duplicates Z: 36 31.672 1.891 0.784 0.722 0.943 0.600 CB 1.376 35 residues pruned to eliminate duplicates Z: 18 32.226 1.871 1.048 0.931 1.000 0.706 CB 1.425 18 residues pruned to eliminate duplicates Z: 14 3.917 1.708 0.100 0.380 0.846 0.538 CB 0.777 14 residues pruned to eliminate duplicates Z: 6 2.290 1.475 -0.049 0.301 0.800 0.600 O 1.139 6 residues pruned to eliminate duplicates Z: 9 9.111 1.645 0.644 0.769 0.750 0.625 CA 1.251 10 residues pruned to eliminate duplicates Z: 25 25.016 1.816 0.703 0.841 0.917 0.583 CB 1.344 25 residues pruned to eliminate duplicates Z: 14 8.436 1.773 0.364 0.469 0.846 0.462 CB 1.180 14 residues pruned to eliminate duplicates Z: 11 7.713 1.735 0.477 0.345 0.800 0.300 CA 1.408 11 residues pruned to eliminate duplicates Z: 20 16.457 1.816 0.683 0.562 0.842 0.684 CB 1.382 20 residues pruned to eliminate duplicates Z: 6 5.145 1.599 0.079 0.843 1.000 1.000 CB 0.993 6 residues pruned to eliminate duplicates Z: 6 2.620 1.332 0.364 0.587 0.800 0.800 CB 0.742 Z: 9 9.481 1.682 0.524 0.510 1.000 0.625 CB 1.295 Z: 16 8.103 1.780 0.319 0.478 0.867 0.533 CB 1.051 16 residues pruned to eliminate duplicates Z: 8 9.717 1.739 0.760 0.759 0.714 0.714 CA 1.334 8 residues pruned to eliminate duplicates Z: 6 6.600 1.629 0.239 0.712 1.000 1.000 CB 1.206 6 residues pruned to eliminate duplicates Z: 10 5.333 1.589 0.226 0.455 1.000 0.556 CB 0.956 7 residues pruned to eliminate duplicates Z: 13 6.775 1.655 0.174 0.394 0.833 0.417 CB 1.351 Z: 6 4.888 1.452 0.557 0.400 1.000 0.800 CB 1.075 Z: 9 7.726 1.615 0.687 0.762 0.625 0.375 CB 1.271 9 residues pruned to eliminate duplicates Z: 16 10.550 1.814 0.443 0.445 0.800 0.533 N 1.377 16 residues pruned to eliminate duplicates Z: 17 18.480 1.849 0.795 0.505 0.938 0.688 CB 1.478 17 residues pruned to eliminate duplicates Z: 13 7.869 1.752 0.279 0.439 0.833 0.750 CB 1.296 13 residues pruned to eliminate duplicates Z: 9 2.222 1.425 -0.112 0.271 0.875 0.375 N 0.919 Z: 6 2.142 1.392 0.452 0.289 0.800 0.400 CB 0.751 6 residues pruned to eliminate duplicates Z: 7 2.386 1.590 0.227 0.205 0.667 0.500 CB 1.062 Z: 17 9.612 1.829 0.393 0.477 0.875 0.500 CB 1.103 21 residues pruned to eliminate duplicates Z: 14 16.006 1.558 0.865 0.847 0.923 0.692 CB 1.229 14 residues pruned to eliminate duplicates Z: 9 8.183 1.841 0.344 0.483 0.875 0.375 CB 1.361 9 residues pruned to eliminate duplicates Z: 6 6.737 1.708 0.602 0.644 0.800 0.800 CB 1.203 6 residues pruned to eliminate duplicates Z: 6 3.750 1.371 0.305 0.387 1.000 0.800 N 1.057 Z: 11 23.817 1.989 0.845 0.755 1.000 0.800 CA 1.636 11 residues pruned to eliminate duplicates Z: 6 3.447 1.406 0.093 0.519 1.000 0.600 CA 0.984 Z: 21 14.448 1.702 0.495 0.558 1.000 0.550 CB 1.200 21 residues pruned to eliminate duplicates 6 1.446 1.274 0.088 0.148 0.800 0.400 CB 0.899 ? Z: 6 3.298 1.562 0.246 0.272 1.000 0.400 CB 0.982 Z: 7 3.711 1.135 0.685 0.726 1.000 0.667 N 0.646 Z: 10 12.919 1.787 0.872 0.672 1.000 0.889 CA 1.098 12 residues pruned to eliminate duplicates Z: 6 5.982 1.748 0.559 0.523 1.000 0.800 CB 0.960 Z: 10 4.213 1.590 0.303 0.352 0.778 0.556 CB 1.022 10 residues pruned to eliminate duplicates Z: 6 2.160 1.353 0.300 0.382 0.800 0.600 C 0.778 Z: 10 4.946 1.593 0.319 0.368 0.889 0.556 CB 1.016 Z: 6 8.047 1.341 0.903 0.793 1.000 0.800 N 1.090 Z: 7 11.099 1.777 0.643 0.738 0.833 0.500 CA 1.505 7 residues pruned to eliminate duplicates Z: 9 9.818 1.890 0.281 0.877 1.000 0.750 CB 1.041 9 residues pruned to eliminate duplicates Z: 12 6.935 1.713 0.589 0.415 0.909 0.727 CB 0.924 12 residues pruned to eliminate duplicates Z: 10 10.800 1.691 0.569 0.571 0.889 0.667 CA 1.425 10 residues pruned to eliminate duplicates Z: 8 3.209 1.400 0.389 0.193 0.714 0.429 N 1.260 Z: 18 31.940 1.901 0.879 0.923 1.000 0.882 CA 1.524 18 residues pruned to eliminate duplicates Z: 11 8.925 1.764 0.614 0.524 0.800 0.400 CB 1.210 11 residues pruned to eliminate duplicates Z: 15 6.317 1.796 0.246 0.445 0.714 0.357 CB 1.118 15 residues pruned to eliminate duplicates Z: 12 5.976 1.669 0.647 0.391 0.818 0.364 CB 0.899 12 residues pruned to eliminate duplicates Z: 11 12.226 1.788 0.707 0.563 1.000 0.900 CA 1.191 11 residues pruned to eliminate duplicates Z: 9 6.527 1.589 0.400 0.460 0.875 0.625 CB 1.235 9 residues pruned to eliminate duplicates Z: 8 5.453 1.636 0.328 0.487 0.857 0.714 CB 1.121 8 residues pruned to eliminate duplicates Z: 8 5.532 1.637 0.370 0.611 0.714 0.429 CA 1.175 8 residues pruned to eliminate duplicates Z: 9 2.638 1.411 0.450 0.249 0.500 0.375 CB 1.216 Z: 21 20.389 1.740 0.729 0.692 0.900 0.650 CA 1.413 21 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 14 14.068 1.535 0.568 0.902 1.000 0.769 CB 1.156 14 residues pruned to eliminate duplicates Z: 12 16.566 1.636 0.652 0.910 1.000 0.636 CA 1.311 12 residues pruned to eliminate duplicates Z: 13 16.948 1.583 0.703 0.881 1.000 0.667 CA 1.314 13 residues pruned to eliminate duplicates Z: 14 12.457 1.555 0.494 0.684 1.000 0.692 CA 1.256 14 residues pruned to eliminate duplicates Z: 15 15.087 1.423 0.694 0.876 1.000 0.714 CA 1.215 14 residues pruned to eliminate duplicates Z: 15 12.184 1.451 0.414 0.841 0.929 0.714 CA 1.275 15 residues pruned to eliminate duplicates Z: 12 14.971 1.625 0.608 0.930 1.000 1.000 CA 1.208 12 residues pruned to eliminate duplicates Z: 15 14.137 1.500 0.606 0.885 0.929 0.786 CA 1.220 15 residues pruned to eliminate duplicates Z: 15 14.652 1.464 0.697 0.828 0.929 0.786 CB 1.279 15 residues pruned to eliminate duplicates Z: 14 15.726 1.572 0.581 0.880 1.000 0.692 CB 1.272 14 residues pruned to eliminate duplicates Z: 12 15.676 1.620 0.764 0.887 1.000 0.909 CB 1.193 13 residues pruned to eliminate duplicates Z: 6 4.052 1.396 0.560 0.408 1.000 0.600 CA 0.917 5 residues pruned to eliminate duplicates Z: 6 5.091 1.590 0.936 0.238 0.800 0.600 CA 1.254 6 residues pruned to eliminate duplicates Z: 12 19.178 2.035 0.766 0.543 1.000 0.818 CA 1.542 13 residues pruned to eliminate duplicates Z: 7 4.743 1.697 0.318 0.254 1.000 0.667 CA 1.148 Z: 6 3.510 1.678 0.383 0.121 0.800 0.400 CB 1.362 6 residues pruned to eliminate duplicates 6 1.702 1.532 0.149 0.336 0.800 0.000 CB 0.647 ? Z: 10 9.405 1.804 0.711 0.580 0.778 0.556 CB 1.209 10 residues pruned to eliminate duplicates Z: 37 27.099 1.975 0.583 0.666 0.972 0.778 CB 1.274 37 residues pruned to eliminate duplicates Z: 37 24.258 1.948 0.551 0.647 0.889 0.667 CB 1.312 37 residues pruned to eliminate duplicates Z: 35 26.862 1.956 0.746 0.564 0.941 0.676 CB 1.348 35 residues pruned to eliminate duplicates Z: 50 31.408 1.953 0.683 0.632 0.898 0.714 CB 1.343 57 residues pruned to eliminate duplicates Z: 9 9.393 1.720 0.726 0.754 0.750 0.375 CA 1.189 9 residues pruned to eliminate duplicates Z: 40 24.097 1.924 0.545 0.561 0.949 0.667 CB 1.290 40 residues pruned to eliminate duplicates Z: 28 12.727 1.829 0.341 0.451 0.778 0.444 CB 1.350 28 residues pruned to eliminate duplicates Z: 43 25.959 1.897 0.549 0.610 0.976 0.595 CB 1.259 43 residues pruned to eliminate duplicates Z: 35 26.582 1.975 0.530 0.722 0.912 0.706 CB 1.355 35 residues pruned to eliminate duplicates Z: 57 30.728 1.912 0.604 0.591 0.946 0.661 CB 1.297 57 residues pruned to eliminate duplicates Z: 35 20.920 1.913 0.631 0.583 0.882 0.559 CB 1.203 35 residues pruned to eliminate duplicates Z: 24 16.818 1.808 0.552 0.574 0.957 0.565 CB 1.216 24 residues pruned to eliminate duplicates Z: 26 17.959 1.845 0.628 0.568 0.880 0.560 CB 1.272 26 residues pruned to eliminate duplicates Z: 24 25.576 2.050 0.752 0.763 0.957 0.870 CB 1.229 24 residues pruned to eliminate duplicates Z: 37 25.944 1.981 0.686 0.645 0.889 0.694 CB 1.273 37 residues pruned to eliminate duplicates Z: 46 29.730 1.967 0.659 0.605 0.933 0.689 CB 1.317 46 residues pruned to eliminate duplicates Z: 54 28.524 1.926 0.690 0.564 0.925 0.679 CB 1.223 54 residues pruned to eliminate duplicates Z: 57 35.544 1.985 0.711 0.566 0.946 0.625 CB 1.386 57 residues pruned to eliminate duplicates Z: 47 34.508 1.992 0.783 0.597 0.957 0.674 CB 1.365 49 residues pruned to eliminate duplicates Z: 24 33.335 1.984 0.990 0.852 0.957 0.739 CB 1.361 24 residues pruned to eliminate duplicates Z: 68 35.002 1.962 0.637 0.546 0.955 0.612 CB 1.333 68 residues pruned to eliminate duplicates Z: 24 28.185 2.045 0.985 0.749 0.957 0.826 CB 1.211 24 residues pruned to eliminate duplicates Z: 36 26.722 1.982 0.735 0.603 0.943 0.486 CB 1.263 36 residues pruned to eliminate duplicates Z: 37 27.273 1.965 0.796 0.597 0.944 0.528 CB 1.243 37 residues pruned to eliminate duplicates Z: 42 24.480 1.887 0.783 0.554 0.878 0.512 CB 1.228 42 residues pruned to eliminate duplicates Z: 39 23.587 1.957 0.801 0.580 0.816 0.553 CB 1.232 39 residues pruned to eliminate duplicates Z: 35 23.428 1.966 0.714 0.642 0.853 0.676 CB 1.224 35 residues pruned to eliminate duplicates Z: 35 28.878 1.994 0.809 0.667 0.941 0.706 CB 1.251 35 residues pruned to eliminate duplicates Z: 42 25.258 1.931 0.805 0.560 0.805 0.512 CB 1.326 42 residues pruned to eliminate duplicates Z: 36 26.793 1.926 0.745 0.638 0.914 0.486 CB 1.295 36 residues pruned to eliminate duplicates Z: 38 29.211 1.967 0.759 0.626 0.919 0.595 CB 1.342 38 residues pruned to eliminate duplicates Z: 7 3.003 1.694 1.031 0.267 0.500 0.167 CB 0.929 Z: 6 2.854 1.443 0.209 0.331 0.800 0.600 N 1.101 6 residues pruned to eliminate duplicates Z: 12 10.065 1.752 0.519 0.531 0.818 0.727 CA 1.352 12 residues pruned to eliminate duplicates Z: 13 12.144 1.639 0.595 0.606 0.917 0.667 N 1.323 13 residues pruned to eliminate duplicates 6 1.434 1.107 0.985 0.369 0.800 0.800 N 0.420 ? Z: 8 2.731 1.271 0.814 0.444 0.857 0.429 CB 0.554 8 residues pruned to eliminate duplicates Z: 11 6.787 1.823 0.570 0.292 0.900 0.600 CB 1.052 11 residues pruned to eliminate duplicates Z: 14 6.086 1.905 0.276 0.254 0.769 0.385 CB 1.198 14 residues pruned to eliminate duplicates Z: 12 7.356 1.933 0.183 0.331 0.909 0.364 CB 1.285 12 residues pruned to eliminate duplicates Z: 17 10.616 1.781 0.642 0.364 0.812 0.500 CB 1.294 17 residues pruned to eliminate duplicates Z: 30 18.942 1.749 0.660 0.503 0.897 0.483 CB 1.347 47 residues pruned to eliminate duplicates Z: 32 27.732 1.858 0.867 0.556 0.968 0.581 CB 1.405 22 residues pruned to eliminate duplicates Z: 6 10.779 1.934 0.854 0.322 1.000 0.400 N 1.636 6 residues pruned to eliminate duplicates Z: 31 25.220 1.849 0.855 0.548 0.867 0.633 CB 1.479 31 residues pruned to eliminate duplicates Z: 31 23.685 1.823 0.836 0.526 0.833 0.667 CB 1.512 31 residues pruned to eliminate duplicates Z: 14 11.391 1.828 0.683 0.335 0.846 0.615 CB 1.453 14 residues pruned to eliminate duplicates Z: 13 14.080 1.904 0.765 0.375 0.917 0.583 CB 1.507 13 residues pruned to eliminate duplicates Z: 7 2.615 1.290 0.655 0.243 0.833 0.333 CB 0.808 7 residues pruned to eliminate duplicates Z: 6 4.264 1.751 0.368 0.271 0.800 0.400 CB 1.292 6 residues pruned to eliminate duplicates Z: 26 20.596 1.938 0.645 0.512 0.800 0.600 N 1.596 26 residues pruned to eliminate duplicates Z: 26 20.138 1.924 0.672 0.493 0.840 0.600 CB 1.501 26 residues pruned to eliminate duplicates Z: 33 24.185 1.975 0.713 0.534 0.812 0.500 CB 1.505 33 residues pruned to eliminate duplicates Z: 17 23.764 2.048 0.720 0.618 0.875 0.688 CB 1.724 17 residues pruned to eliminate duplicates Z: 29 26.352 2.030 0.873 0.477 0.821 0.643 CB 1.632 29 residues pruned to eliminate duplicates Z: 17 19.035 2.072 0.553 0.571 0.812 0.625 N 1.699 17 residues pruned to eliminate duplicates Z: 29 25.498 2.031 0.872 0.490 0.786 0.571 CB 1.629 29 residues pruned to eliminate duplicates Z: 30 30.472 2.035 0.846 0.562 0.897 0.621 CB 1.582 33 residues pruned to eliminate duplicates Z: 7 6.823 1.626 0.895 0.441 0.833 0.500 CB 1.153 7 residues pruned to eliminate duplicates Z: 22 16.026 1.940 0.519 0.440 0.810 0.429 CB 1.561 22 residues pruned to eliminate duplicates Z: 28 28.776 2.020 0.778 0.576 0.889 0.630 CB 1.611 28 residues pruned to eliminate duplicates Z: 22 17.773 1.935 0.666 0.490 0.857 0.476 CB 1.418 22 residues pruned to eliminate duplicates Z: 6 4.180 1.741 0.430 0.391 0.600 0.600 CA 1.404 6 residues pruned to eliminate duplicates Z: 30 23.847 1.974 0.708 0.523 0.862 0.655 CB 1.489 30 residues pruned to eliminate duplicates Z: 27 31.000 2.031 0.858 0.569 0.923 0.692 CA 1.633 29 residues pruned to eliminate duplicates Z: 6 4.420 1.555 0.884 0.324 0.800 0.400 CA 1.023 Z: 6 4.102 1.806 0.211 0.458 0.800 0.400 CB 1.096 6 residues pruned to eliminate duplicates Z: 28 30.631 2.046 0.762 0.569 0.926 0.741 N 1.652 28 residues pruned to eliminate duplicates Z: 18 15.686 1.889 0.649 0.509 0.824 0.706 N 1.469 18 residues pruned to eliminate duplicates Z: 28 31.675 2.027 0.882 0.620 0.889 0.667 CB 1.604 29 residues pruned to eliminate duplicates Z: 6 2.815 1.331 1.180 0.445 1.000 0.800 CB 0.459 6 residues pruned to eliminate duplicates Z: 29 32.449 2.011 0.810 0.575 0.964 0.679 CB 1.625 29 residues pruned to eliminate duplicates Z: 6 6.371 1.560 0.954 0.394 1.000 0.400 CA 1.046 6 residues pruned to eliminate duplicates Z: 17 10.577 1.897 0.427 0.364 0.875 0.375 CB 1.291 17 residues pruned to eliminate duplicates Z: 33 22.357 1.924 0.541 0.505 0.938 0.594 CB 1.416 33 residues pruned to eliminate duplicates Z: 33 26.523 1.954 0.665 0.504 1.000 0.562 CB 1.435 33 residues pruned to eliminate duplicates Z: 34 24.259 1.956 0.584 0.493 0.939 0.455 CB 1.460 34 residues pruned to eliminate duplicates Z: 34 23.243 1.925 0.567 0.487 0.970 0.515 CB 1.401 34 residues pruned to eliminate duplicates Z: 33 24.640 1.934 0.678 0.477 0.938 0.625 CB 1.465 33 residues pruned to eliminate duplicates Z: 34 23.877 1.955 0.586 0.464 0.970 0.636 CB 1.434 34 residues pruned to eliminate duplicates Z: 34 26.237 1.978 0.622 0.496 0.970 0.606 CB 1.475 34 residues pruned to eliminate duplicates Z: 15 13.805 1.938 0.468 0.509 0.929 0.571 CB 1.385 15 residues pruned to eliminate duplicates Z: 32 26.852 1.981 0.663 0.493 1.000 0.516 CB 1.474 32 residues pruned to eliminate duplicates Z: 33 23.845 1.965 0.558 0.491 0.969 0.594 CB 1.434 33 residues pruned to eliminate duplicates Z: 32 25.024 1.951 0.724 0.486 0.968 0.581 CB 1.400 32 residues pruned to eliminate duplicates Z: 20 18.032 1.957 0.609 0.443 0.947 0.579 CB 1.471 20 residues pruned to eliminate duplicates Z: 22 17.245 1.957 0.708 0.395 0.857 0.524 CB 1.468 22 residues pruned to eliminate duplicates Z: 18 17.851 1.964 0.595 0.480 0.941 0.529 CA 1.499 18 residues pruned to eliminate duplicates Z: 15 17.245 1.998 0.640 0.540 0.857 0.571 N 1.577 15 residues pruned to eliminate duplicates Z: 17 16.088 1.943 0.566 0.477 0.938 0.562 CA 1.443 17 residues pruned to eliminate duplicates Z: 16 18.171 2.025 0.597 0.503 0.933 0.533 CB 1.549 16 residues pruned to eliminate duplicates Z: 15 19.381 2.034 0.661 0.546 0.929 0.643 CB 1.578 15 residues pruned to eliminate duplicates Z: 22 12.399 1.871 0.659 0.354 0.762 0.524 CB 1.339 22 residues pruned to eliminate duplicates Z: 15 19.949 2.022 0.599 0.552 1.000 0.643 CA 1.568 15 residues pruned to eliminate duplicates Z: 17 17.984 2.018 0.485 0.515 1.000 0.562 CB 1.479 17 residues pruned to eliminate duplicates Z: 17 16.095 1.968 0.508 0.481 0.938 0.500 CB 1.474 17 residues pruned to eliminate duplicates Z: 22 16.169 1.781 0.639 0.472 0.905 0.714 CB 1.374 17 residues pruned to eliminate duplicates Z: 6 4.747 1.509 0.766 0.334 1.000 0.400 CA 0.955 6 residues pruned to eliminate duplicates Z: 16 20.183 1.996 0.682 0.575 0.933 0.867 CB 1.547 16 residues pruned to eliminate duplicates Z: 16 20.723 2.020 0.773 0.546 0.933 0.600 CB 1.530 16 residues pruned to eliminate duplicates Z: 40 25.098 1.864 0.610 0.592 0.897 0.590 CB 1.366 40 residues pruned to eliminate duplicates Z: 20 15.037 1.895 0.528 0.521 0.789 0.526 CA 1.479 20 residues pruned to eliminate duplicates Z: 24 18.368 1.830 0.888 0.496 0.870 0.522 CB 1.279 24 residues pruned to eliminate duplicates Z: 18 22.416 1.870 0.917 0.591 1.000 0.647 CB 1.391 18 residues pruned to eliminate duplicates Z: 6 4.977 1.682 0.980 0.298 0.800 0.600 CA 1.046 6 residues pruned to eliminate duplicates Z: 17 21.518 1.943 0.714 0.601 1.000 0.688 CB 1.466 17 residues pruned to eliminate duplicates Z: 18 25.065 1.929 0.995 0.572 1.000 0.588 CB 1.474 18 residues pruned to eliminate duplicates Z: 6 4.052 1.786 0.409 0.267 0.800 0.400 CA 1.173 6 residues pruned to eliminate duplicates Z: 16 20.152 1.950 0.800 0.577 0.933 0.600 CB 1.475 16 residues pruned to eliminate duplicates Z: 24 17.463 1.845 0.819 0.478 0.913 0.478 CB 1.215 24 residues pruned to eliminate duplicates Z: 18 19.461 1.883 0.767 0.520 0.941 0.647 CB 1.476 18 residues pruned to eliminate duplicates Z: 16 20.397 1.949 0.835 0.579 0.933 0.667 CB 1.463 16 residues pruned to eliminate duplicates Z: 17 24.977 1.942 0.969 0.594 1.000 0.750 CB 1.493 17 residues pruned to eliminate duplicates Z: 19 15.999 1.842 0.734 0.501 0.889 0.500 CB 1.328 19 residues pruned to eliminate duplicates Z: 22 18.920 1.894 0.854 0.515 0.857 0.619 CB 1.352 22 residues pruned to eliminate duplicates Z: 19 18.841 1.913 0.851 0.563 0.889 0.611 CB 1.327 19 residues pruned to eliminate duplicates Z: 26 17.310 1.879 0.736 0.462 0.840 0.560 CB 1.314 26 residues pruned to eliminate duplicates Z: 24 20.337 1.832 0.912 0.485 0.957 0.652 CB 1.285 24 residues pruned to eliminate duplicates Z: 23 20.001 1.889 0.964 0.477 0.909 0.591 CB 1.294 23 residues pruned to eliminate duplicates Z: 12 4.626 1.508 0.432 0.235 0.909 0.182 CB 0.967 11 residues pruned to eliminate duplicates Z: 7 3.366 1.418 0.478 0.413 0.667 0.167 CA 1.078 7 residues pruned to eliminate duplicates Z: 6 4.464 1.726 0.151 0.499 0.800 0.200 N 1.257 6 residues pruned to eliminate duplicates Z: 9 6.362 1.756 0.322 0.448 0.750 0.125 N 1.362 9 residues pruned to eliminate duplicates Z: 8 5.557 1.718 0.368 0.348 0.857 0.286 CB 1.230 8 residues pruned to eliminate duplicates Z: 19 6.093 1.747 0.323 0.387 0.722 0.278 CB 0.970 18 residues pruned to eliminate duplicates Z: 6 4.245 1.384 1.214 0.477 1.000 0.800 CA 0.634 6 residues pruned to eliminate duplicates Z: 19 7.955 1.705 0.230 0.338 0.889 0.278 CB 1.200 19 residues pruned to eliminate duplicates Z: 8 5.031 1.805 0.475 0.298 0.714 0.571 CB 1.253 8 residues pruned to eliminate duplicates Z: 11 8.898 1.709 0.604 0.444 0.900 0.400 CB 1.208 11 residues pruned to eliminate duplicates Z: 14 8.116 1.775 0.334 0.373 0.923 0.308 CB 1.180 14 residues pruned to eliminate duplicates Z: 19 33.402 1.927 0.993 0.881 1.000 0.722 CA 1.484 19 residues pruned to eliminate duplicates Z: 19 27.731 1.913 0.618 0.889 1.000 0.889 CA 1.521 19 residues pruned to eliminate duplicates Z: 37 26.728 1.797 0.679 0.576 1.000 0.667 CB 1.372 31 residues pruned to eliminate duplicates Z: 20 25.791 1.743 0.798 0.928 1.000 0.842 CA 1.322 20 residues pruned to eliminate duplicates Z: 34 29.931 1.885 0.774 0.650 0.939 0.636 CB 1.442 36 residues pruned to eliminate duplicates Z: 18 29.127 1.912 0.650 0.936 1.000 1.000 CA 1.559 18 residues pruned to eliminate duplicates Z: 21 23.868 1.839 0.709 0.783 0.950 0.800 CA 1.393 21 residues pruned to eliminate duplicates Z: 22 23.660 1.848 0.715 0.748 0.952 0.667 CB 1.370 22 residues pruned to eliminate duplicates Z: 21 24.521 1.864 0.683 0.786 0.950 0.750 CB 1.430 21 residues pruned to eliminate duplicates Z: 35 26.591 1.860 0.665 0.604 0.912 0.647 CB 1.462 35 residues pruned to eliminate duplicates Z: 19 32.580 1.956 0.837 0.871 1.000 0.833 CB 1.559 19 residues pruned to eliminate duplicates Z: 20 28.546 1.861 0.785 0.894 1.000 0.895 CA 1.414 20 residues pruned to eliminate duplicates Z: 20 29.960 1.905 0.772 0.828 1.000 0.842 CB 1.532 20 residues pruned to eliminate duplicates Z: 20 27.473 1.897 0.826 0.774 0.947 0.737 CB 1.508 20 residues pruned to eliminate duplicates Z: 19 31.098 1.934 0.904 0.812 1.000 0.611 CB 1.517 19 residues pruned to eliminate duplicates Z: 19 31.650 1.919 0.830 0.855 1.000 0.833 CB 1.568 19 residues pruned to eliminate duplicates Z: 21 27.380 1.846 0.787 0.781 1.000 0.750 CA 1.449 21 residues pruned to eliminate duplicates Z: 7 4.047 1.643 0.695 0.497 0.833 0.667 CB 0.714 7 residues pruned to eliminate duplicates Z: 7 3.320 1.474 0.563 0.176 0.833 0.500 CA 1.044 7 residues pruned to eliminate duplicates Z: 29 26.380 1.954 0.752 0.689 0.929 0.786 CB 1.319 29 residues pruned to eliminate duplicates Z: 29 24.799 1.932 0.693 0.654 0.893 0.607 CB 1.390 29 residues pruned to eliminate duplicates Z: 21 15.385 1.940 0.689 0.453 0.850 0.600 CA 1.296 21 residues pruned to eliminate duplicates Z: 13 14.156 1.955 0.633 0.573 0.917 0.667 CA 1.301 13 residues pruned to eliminate duplicates Z: 26 24.783 1.969 0.888 0.666 0.880 0.640 CB 1.300 26 residues pruned to eliminate duplicates Z: 29 19.560 1.903 0.643 0.587 0.857 0.679 CB 1.269 29 residues pruned to eliminate duplicates Z: 30 28.358 1.947 0.675 0.659 0.966 0.793 CA 1.443 29 residues pruned to eliminate duplicates Z: 6 4.906 1.384 0.669 0.434 1.000 0.800 N 1.017 6 residues pruned to eliminate duplicates Z: 28 26.666 1.971 0.767 0.670 0.889 0.741 CB 1.418 28 residues pruned to eliminate duplicates Z: 27 25.018 1.988 0.750 0.615 0.923 0.731 CB 1.370 27 residues pruned to eliminate duplicates Z: 16 25.358 1.947 0.831 0.799 1.000 0.800 CB 1.413 16 residues pruned to eliminate duplicates Z: 13 20.240 1.986 0.781 0.681 0.917 0.750 CB 1.525 13 residues pruned to eliminate duplicates Z: 30 28.177 1.955 0.818 0.646 0.897 0.690 CB 1.432 30 residues pruned to eliminate duplicates Z: 33 24.030 1.952 0.772 0.609 0.844 0.656 CB 1.313 33 residues pruned to eliminate duplicates Z: 25 30.190 2.019 0.943 0.634 0.958 0.708 CB 1.445 25 residues pruned to eliminate duplicates Z: 13 26.234 2.004 0.951 0.868 0.917 0.667 CA 1.544 13 residues pruned to eliminate duplicates Z: 28 26.393 1.906 0.946 0.639 0.889 0.519 CB 1.352 28 residues pruned to eliminate duplicates Z: 48 26.780 1.860 0.748 0.548 0.872 0.617 CB 1.314 44 residues pruned to eliminate duplicates Z: 15 25.438 1.847 0.922 0.887 1.000 0.714 CB 1.381 15 residues pruned to eliminate duplicates Z: 14 20.191 1.932 1.005 0.666 0.846 0.769 CB 1.465 14 residues pruned to eliminate duplicates Z: 29 25.521 1.951 0.922 0.554 0.929 0.500 CB 1.314 31 residues pruned to eliminate duplicates Z: 6 3.189 1.355 0.457 0.351 0.800 0.400 CB 1.060 Z: 6 3.840 1.509 0.511 0.433 0.800 0.400 N 1.008 5 residues pruned to eliminate duplicates Z: 6 3.695 1.604 0.182 0.298 0.800 0.200 CA 1.365 6 residues pruned to eliminate duplicates Z: 21 12.141 1.847 0.503 0.301 0.850 0.400 CB 1.437 28 residues pruned to eliminate duplicates Z: 18 14.479 1.929 0.635 0.337 0.882 0.588 CB 1.507 18 residues pruned to eliminate duplicates Z: 22 14.942 1.817 0.584 0.359 0.905 0.524 CB 1.457 22 residues pruned to eliminate duplicates Z: 44 29.346 1.946 0.762 0.540 0.884 0.558 CB 1.420 44 residues pruned to eliminate duplicates Z: 20 15.419 1.874 0.680 0.346 0.895 0.474 CB 1.485 20 residues pruned to eliminate duplicates Z: 6 4.441 1.576 1.159 0.304 0.800 0.600 CA 0.907 6 residues pruned to eliminate duplicates Z: 6 3.796 1.490 0.472 0.362 0.800 0.600 N 1.123 6 residues pruned to eliminate duplicates Z: 28 16.271 1.835 0.453 0.414 0.889 0.593 CB 1.445 27 residues pruned to eliminate duplicates Z: 6 3.736 1.289 0.630 0.371 1.000 0.400 CA 0.913 Z: 6 4.661 1.631 0.711 0.514 1.000 0.200 CB 0.736 Z: 6 2.937 1.482 0.162 0.578 0.600 0.600 CB 1.179 12 residues pruned to eliminate duplicates Z: 10 5.284 1.635 0.136 0.427 1.000 0.556 CB 1.022 9 residues pruned to eliminate duplicates Z: 8 7.109 1.765 0.767 0.447 0.857 0.571 CA 1.062 8 residues pruned to eliminate duplicates Z: 28 26.997 1.941 0.686 0.659 0.963 0.852 CA 1.422 28 residues pruned to eliminate duplicates Z: 7 3.315 1.385 0.697 0.401 0.833 0.667 CB 0.767 7 residues pruned to eliminate duplicates Z: 27 24.569 1.975 0.676 0.677 0.923 0.808 CA 1.340 27 residues pruned to eliminate duplicates Z: 27 26.423 1.913 0.735 0.705 0.885 0.769 CA 1.465 27 residues pruned to eliminate duplicates Z: 28 27.820 1.958 0.706 0.672 0.963 0.741 CA 1.420 27 residues pruned to eliminate duplicates Z: 13 18.268 1.933 0.539 0.877 0.917 0.917 CA 1.405 13 residues pruned to eliminate duplicates Z: 26 24.515 1.984 0.651 0.718 0.920 0.800 CA 1.336 26 residues pruned to eliminate duplicates Z: 26 28.393 1.999 0.832 0.718 0.920 0.800 CA 1.385 26 residues pruned to eliminate duplicates Z: 29 21.522 1.898 0.661 0.609 0.857 0.679 CA 1.358 29 residues pruned to eliminate duplicates Z: 27 26.236 1.946 0.737 0.690 0.923 0.808 CA 1.387 27 residues pruned to eliminate duplicates Z: 29 24.604 1.925 0.638 0.642 0.929 0.679 CA 1.390 29 residues pruned to eliminate duplicates Z: 27 25.864 1.955 0.808 0.678 0.885 0.769 CA 1.377 27 residues pruned to eliminate duplicates Z: 34 22.512 1.865 0.641 0.576 0.879 0.606 CA 1.354 34 residues pruned to eliminate duplicates Z: 26 25.025 1.978 0.746 0.707 0.880 0.760 CA 1.365 26 residues pruned to eliminate duplicates Z: 27 30.375 1.975 0.827 0.697 0.962 0.808 CA 1.435 27 residues pruned to eliminate duplicates Z: 42 27.878 1.963 0.639 0.576 0.902 0.707 CB 1.393 44 residues pruned to eliminate duplicates Z: 15 23.381 1.926 0.723 0.862 1.000 0.929 CA 1.382 15 residues pruned to eliminate duplicates Z: 22 19.269 1.902 0.610 0.611 0.952 0.667 CB 1.298 22 residues pruned to eliminate duplicates Z: 42 23.438 1.925 0.521 0.543 0.878 0.610 CA 1.365 42 residues pruned to eliminate duplicates Z: 19 22.112 1.918 0.575 0.725 1.000 0.833 CA 1.409 19 residues pruned to eliminate duplicates Z: 19 23.423 1.920 0.696 0.713 1.000 0.833 CA 1.397 19 residues pruned to eliminate duplicates Z: 44 22.331 1.873 0.590 0.511 0.884 0.628 CB 1.280 44 residues pruned to eliminate duplicates Z: 7 2.645 1.710 0.343 0.363 0.667 0.500 CB 0.817 7 residues pruned to eliminate duplicates Z: 11 10.292 2.004 0.466 0.414 0.800 0.500 CB 1.515 11 residues pruned to eliminate duplicates Z: 8 5.388 1.649 0.502 0.255 0.857 0.714 CB 1.270 8 residues pruned to eliminate duplicates Z: 12 7.320 1.968 0.394 0.267 0.727 0.455 CB 1.442 12 residues pruned to eliminate duplicates Z: 42 27.735 1.942 0.647 0.563 0.927 0.659 CB 1.374 42 residues pruned to eliminate duplicates Z: 11 10.165 1.991 0.526 0.274 0.900 0.500 CB 1.519 11 residues pruned to eliminate duplicates Z: 11 12.182 2.005 0.697 0.320 0.900 0.500 CB 1.535 11 residues pruned to eliminate duplicates Z: 13 9.360 1.878 0.519 0.357 0.833 0.500 CB 1.327 13 residues pruned to eliminate duplicates Z: 14 8.094 1.904 0.548 0.389 0.692 0.462 CB 1.239 14 residues pruned to eliminate duplicates Z: 11 12.111 2.006 0.818 0.366 0.800 0.600 CB 1.515 11 residues pruned to eliminate duplicates Z: 6 4.740 1.377 0.475 0.479 1.000 0.600 CB 1.067 Z: 11 7.659 1.642 0.512 0.493 0.800 0.500 CB 1.227 11 residues pruned to eliminate duplicates Z: 46 27.721 1.954 0.503 0.662 0.956 0.644 CB 1.267 46 residues pruned to eliminate duplicates Z: 35 27.088 1.961 0.473 0.712 1.000 0.676 CB 1.327 35 residues pruned to eliminate duplicates Z: 10 10.910 1.587 0.795 0.690 0.889 0.333 CA 1.207 10 residues pruned to eliminate duplicates Z: 8 14.891 1.802 0.744 0.751 1.000 0.286 CA 1.432 8 residues pruned to eliminate duplicates Z: 37 25.503 1.932 0.513 0.667 0.944 0.694 CB 1.319 37 residues pruned to eliminate duplicates Z: 32 16.015 1.773 0.732 0.502 0.806 0.516 CB 1.159 32 residues pruned to eliminate duplicates Z: 12 11.748 1.739 0.775 0.612 0.818 0.455 CA 1.261 12 residues pruned to eliminate duplicates Z: 37 26.027 1.922 0.437 0.715 0.972 0.778 CB 1.329 37 residues pruned to eliminate duplicates Z: 50 29.107 1.926 0.509 0.606 0.959 0.612 CB 1.349 55 residues pruned to eliminate duplicates Z: 24 23.878 2.004 0.316 0.841 1.000 0.739 CB 1.408 24 residues pruned to eliminate duplicates Z: 38 24.935 1.889 0.588 0.678 0.919 0.622 CB 1.262 38 residues pruned to eliminate duplicates Z: 56 23.941 1.876 0.446 0.567 0.909 0.509 CB 1.227 56 residues pruned to eliminate duplicates Z: 34 28.449 1.946 0.560 0.708 0.970 0.667 CB 1.393 34 residues pruned to eliminate duplicates Z: 34 31.901 1.989 0.684 0.719 1.000 0.697 CB 1.360 34 residues pruned to eliminate duplicates Z: 36 24.386 1.927 0.470 0.712 0.943 0.657 CB 1.273 36 residues pruned to eliminate duplicates Z: 36 30.340 1.935 0.815 0.689 0.971 0.629 CB 1.264 36 residues pruned to eliminate duplicates Z: 36 31.832 1.964 0.794 0.712 0.971 0.686 CB 1.296 36 residues pruned to eliminate duplicates Z: 39 31.001 1.919 0.833 0.684 0.974 0.632 CB 1.240 39 residues pruned to eliminate duplicates Z: 35 28.691 1.979 0.693 0.681 0.941 0.559 CB 1.322 35 residues pruned to eliminate duplicates Z: 48 30.684 1.956 0.699 0.624 0.936 0.574 CB 1.280 53 residues pruned to eliminate duplicates Z: 26 28.824 1.864 1.009 0.809 0.960 0.720 CB 1.225 26 residues pruned to eliminate duplicates Z: 36 31.424 1.964 0.836 0.713 0.943 0.686 CB 1.287 36 residues pruned to eliminate duplicates Z: 53 30.241 1.895 0.798 0.595 0.923 0.635 CB 1.218 53 residues pruned to eliminate duplicates Z: 23 30.400 1.979 0.929 0.856 0.955 0.773 CB 1.311 23 residues pruned to eliminate duplicates Z: 35 30.863 1.963 0.817 0.690 0.941 0.588 CB 1.325 35 residues pruned to eliminate duplicates Z: 47 28.265 1.944 0.689 0.607 0.913 0.609 CB 1.256 47 residues pruned to eliminate duplicates Z: 36 30.360 1.938 0.821 0.729 0.971 0.629 CB 1.218 36 residues pruned to eliminate duplicates Z: 34 29.753 1.958 0.836 0.721 0.909 0.606 CB 1.299 34 residues pruned to eliminate duplicates Z: 24 33.577 2.006 0.908 0.870 0.957 0.739 CB 1.395 24 residues pruned to eliminate duplicates Z: 33 32.331 1.932 0.872 0.754 0.969 0.656 CB 1.301 34 residues pruned to eliminate duplicates Z: 23 31.762 2.000 1.041 0.872 0.955 0.864 CB 1.267 23 residues pruned to eliminate duplicates Z: 15 8.146 1.874 0.097 0.438 0.857 0.286 CB 1.317 21 residues pruned to eliminate duplicates Z: 8 3.600 1.422 0.326 0.445 0.714 0.286 CA 1.069 8 residues pruned to eliminate duplicates Z: 14 9.380 1.901 0.265 0.492 0.846 0.308 CB 1.289 17 residues pruned to eliminate duplicates Z: 6 5.366 1.492 1.051 0.552 1.000 0.600 CA 0.746 Z: 6 7.101 1.665 0.382 0.594 1.000 0.400 CB 1.261 6 residues pruned to eliminate duplicates Z: 18 8.936 1.676 0.543 0.423 0.882 0.588 CB 1.028 18 residues pruned to eliminate duplicates Z: 12 3.493 1.628 0.608 0.260 0.545 0.364 CB 0.971 12 residues pruned to eliminate duplicates Z: 17 8.531 1.652 0.552 0.426 0.875 0.500 CB 1.026 17 residues pruned to eliminate duplicates Z: 16 11.075 1.811 0.644 0.424 0.933 0.533 CB 1.114 17 residues pruned to eliminate duplicates Z: 11 4.983 1.444 0.274 0.473 0.900 0.300 CB 0.978 11 residues pruned to eliminate duplicates Z: 17 8.941 1.733 0.662 0.329 0.938 0.438 CB 0.999 17 residues pruned to eliminate duplicates Z: 24 7.490 1.670 0.425 0.350 0.826 0.391 CB 0.935 24 residues pruned to eliminate duplicates Z: 15 8.015 1.798 0.400 0.439 0.857 0.643 CB 1.057 15 residues pruned to eliminate duplicates Z: 10 10.952 1.811 0.760 0.434 1.000 0.556 CB 1.226 9 residues pruned to eliminate duplicates Z: 6 5.256 1.689 0.745 0.241 0.800 0.400 CA 1.346 6 residues pruned to eliminate duplicates Z: 13 6.874 1.654 0.638 0.355 0.917 0.417 CB 0.935 13 residues pruned to eliminate duplicates Z: 11 7.525 1.651 0.593 0.411 1.000 0.700 CB 0.993 11 residues pruned to eliminate duplicates 424 residues left after pruning, divided into chains as follows: A: 14 B: 12 C: 87 D: 11 E: 33 F: 6 G: 45 H: 15 I: 28 J: 17 K: 43 L: 34 M: 12 N: 14 O: 17 P: 36 CC for partial structure against native data = 39.60 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.441, Connect. = 0.748 for dens.mod. cycle 1 = 0.300, Contrast = 0.505, Connect. = 0.766 for dens.mod. cycle 2 = 0.300, Contrast = 0.595, Connect. = 0.784 for dens.mod. cycle 3 = 0.300, Contrast = 0.605, Connect. = 0.784 for dens.mod. cycle 4 = 0.300, Contrast = 0.615, Connect. = 0.786 for dens.mod. cycle 5 = 0.300, Contrast = 0.619, Connect. = 0.787 for dens.mod. cycle 6 = 0.300, Contrast = 0.624, Connect. = 0.789 for dens.mod. cycle 7 = 0.300, Contrast = 0.626, Connect. = 0.790 for dens.mod. cycle 8 = 0.300, Contrast = 0.628, Connect. = 0.791 for dens.mod. cycle 9 = 0.300, Contrast = 0.628, Connect. = 0.792 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1832 peaks > 0.5 sigma used to seed fragment search Space for about 647 unique residues taking solvent into account 500 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 21 27.078 1.956 0.778 0.846 0.950 0.800 CB 1.362 B: 22 28.310 2.034 0.710 0.911 0.952 0.714 CB 1.322 19 residues pruned to eliminate duplicates C: 21 13.597 1.933 0.534 0.403 0.800 0.600 CB 1.419 D: 14 16.766 1.916 0.616 0.872 0.846 0.769 CA 1.293 E: 21 28.131 1.978 0.864 0.823 0.950 0.750 CB 1.357 21 residues pruned to eliminate duplicates F: 21 24.233 1.951 0.996 0.818 0.850 0.700 CB 1.242 21 residues pruned to eliminate duplicates G: 16 16.791 2.015 0.631 0.500 0.867 0.600 CB 1.523 H: 18 33.953 1.986 1.170 0.822 1.000 0.588 CB 1.446 I: 12 28.333 2.069 0.838 0.899 1.000 0.636 CA 1.605 14 residues pruned to eliminate duplicates J: 22 17.169 1.900 0.602 0.446 0.857 0.476 CB 1.518 22 residues pruned to eliminate duplicates K: 20 25.447 2.011 0.715 0.882 0.947 0.684 CB 1.293 20 residues pruned to eliminate duplicates L: 24 29.719 1.940 0.900 0.862 0.913 0.696 CB 1.352 18 residues pruned to eliminate duplicates M: 10 7.138 1.861 0.686 0.467 0.778 0.444 CB 1.008 N: 23 28.186 1.952 0.980 0.848 0.909 0.636 CB 1.268 23 residues pruned to eliminate duplicates O: 26 17.513 1.884 0.512 0.427 0.880 0.560 CB 1.507 24 residues pruned to eliminate duplicates P: 36 24.254 1.922 0.578 0.484 0.971 0.657 CB 1.414 16 residues pruned to eliminate duplicates Q: 35 18.351 1.871 0.496 0.482 0.824 0.529 CB 1.390 35 residues pruned to eliminate duplicates R: 23 29.787 1.900 1.015 0.844 0.909 0.636 CB 1.358 23 residues pruned to eliminate duplicates S: 19 27.584 1.831 0.705 0.921 1.000 0.944 CA 1.466 T: 15 16.735 1.971 0.550 0.571 0.929 0.714 CA 1.472 U: 12 19.022 1.901 0.717 0.920 0.909 0.818 CA 1.361 12 residues pruned to eliminate duplicates V: 20 15.162 1.800 0.714 0.427 0.895 0.526 CB 1.359 20 residues pruned to eliminate duplicates W: 8 8.764 1.753 0.494 0.755 0.714 0.714 N 1.410 X: 28 20.822 1.957 0.657 0.483 0.852 0.630 CB 1.476 16 residues pruned to eliminate duplicates Y: 16 12.372 1.914 0.404 0.370 0.933 0.533 CB 1.464 16 residues pruned to eliminate duplicates Z: 22 22.482 1.950 0.553 0.888 0.905 0.714 CB 1.290 22 residues pruned to eliminate duplicates Z: 18 12.482 1.906 0.514 0.418 0.765 0.647 CB 1.494 18 residues pruned to eliminate duplicates Z: 44 26.352 1.815 0.724 0.573 0.907 0.558 CB 1.321 44 residues pruned to eliminate duplicates Z: 15 21.643 1.912 0.645 0.859 0.929 0.857 CB 1.457 13 residues pruned to eliminate duplicates Z: 18 21.874 1.889 0.710 0.634 1.000 0.765 CB 1.449 Z: 22 26.293 1.916 0.690 0.901 0.952 0.762 CB 1.328 22 residues pruned to eliminate duplicates Z: 11 8.207 1.872 0.334 0.565 0.900 0.700 CA 1.084 Z: 24 28.617 1.968 0.834 0.846 0.913 0.783 CB 1.345 24 residues pruned to eliminate duplicates Z: 17 17.812 1.923 0.496 0.595 0.938 0.688 CA 1.507 17 residues pruned to eliminate duplicates Z: 22 28.938 1.906 0.879 0.772 0.952 0.762 CB 1.456 22 residues pruned to eliminate duplicates Z: 11 18.710 1.970 0.663 0.668 1.000 0.700 CA 1.546 11 residues pruned to eliminate duplicates Z: 28 24.817 1.963 0.807 0.504 0.889 0.556 CB 1.508 28 residues pruned to eliminate duplicates Z: 18 29.199 1.913 0.780 0.924 1.000 0.706 CB 1.461 19 residues pruned to eliminate duplicates Z: 18 30.316 1.820 1.008 0.902 1.000 0.765 N 1.435 18 residues pruned to eliminate duplicates Z: 21 27.242 1.980 0.612 0.861 1.000 0.800 CB 1.402 23 residues pruned to eliminate duplicates Z: 14 11.012 1.985 0.535 0.471 0.769 0.308 CB 1.342 11 residues pruned to eliminate duplicates Z: 8 6.629 1.670 0.510 0.593 0.714 0.571 CA 1.273 8 residues pruned to eliminate duplicates Z: 17 19.089 1.940 0.939 0.436 0.875 0.562 CA 1.548 17 residues pruned to eliminate duplicates Z: 17 7.893 1.740 0.212 0.370 0.750 0.562 CB 1.433 Z: 17 9.296 1.856 0.385 0.432 0.750 0.312 CB 1.293 Z: 22 23.349 1.970 0.466 0.912 0.905 0.810 CB 1.381 22 residues pruned to eliminate duplicates Z: 23 22.895 1.978 0.326 0.886 1.000 0.955 CB 1.342 23 residues pruned to eliminate duplicates Z: 17 22.395 1.914 0.849 0.649 1.000 0.688 CB 1.377 17 residues pruned to eliminate duplicates Z: 46 30.594 1.980 0.738 0.509 0.889 0.467 CB 1.478 31 residues pruned to eliminate duplicates Z: 28 25.420 1.977 0.839 0.478 0.889 0.519 CB 1.547 28 residues pruned to eliminate duplicates Z: 17 4.237 1.629 0.419 0.214 0.625 0.375 CB 1.027 17 residues pruned to eliminate duplicates Z: 13 8.532 1.836 0.300 0.412 0.833 0.583 CA 1.357 Z: 16 22.342 1.865 1.129 0.780 0.800 0.600 CA 1.419 16 residues pruned to eliminate duplicates Z: 27 21.119 1.899 0.422 0.688 0.962 0.769 CA 1.343 11 residues pruned to eliminate duplicates Z: 18 24.999 1.852 0.669 0.902 1.000 0.941 CA 1.399 18 residues pruned to eliminate duplicates Z: 13 9.141 1.904 0.290 0.454 0.917 0.500 CB 1.229 13 residues pruned to eliminate duplicates Z: 16 19.791 1.977 0.558 0.587 1.000 0.733 CA 1.525 16 residues pruned to eliminate duplicates Z: 32 22.012 1.912 0.770 0.412 0.871 0.516 CB 1.471 32 residues pruned to eliminate duplicates Z: 8 6.252 1.739 0.128 0.668 0.714 0.286 CA 1.444 8 residues pruned to eliminate duplicates Z: 10 14.695 1.906 0.736 0.645 0.889 0.667 CB 1.455 12 residues pruned to eliminate duplicates Z: 30 26.754 1.955 0.768 0.520 0.897 0.621 N 1.572 30 residues pruned to eliminate duplicates Z: 12 21.535 1.998 1.087 0.850 0.909 0.636 CB 1.269 12 residues pruned to eliminate duplicates Z: 25 25.723 1.880 1.035 0.833 0.833 0.625 CB 1.236 25 residues pruned to eliminate duplicates Z: 13 20.672 1.951 0.439 0.899 1.000 0.917 CB 1.519 13 residues pruned to eliminate duplicates Z: 24 28.055 1.915 0.881 0.867 0.957 0.696 CB 1.242 24 residues pruned to eliminate duplicates Z: 7 7.685 1.723 0.505 0.706 0.833 0.667 CA 1.204 7 residues pruned to eliminate duplicates Z: 17 8.687 1.740 0.431 0.319 0.875 0.250 CB 1.217 17 residues pruned to eliminate duplicates Z: 29 23.787 1.928 0.582 0.623 0.893 0.643 CA 1.469 28 residues pruned to eliminate duplicates Z: 15 20.167 1.884 0.642 0.885 1.000 0.857 CA 1.258 15 residues pruned to eliminate duplicates Z: 15 17.673 1.923 1.068 0.491 0.857 0.714 CA 1.398 15 residues pruned to eliminate duplicates Z: 25 15.695 1.911 0.342 0.485 0.875 0.583 CB 1.448 25 residues pruned to eliminate duplicates Z: 21 16.131 1.864 0.131 0.902 0.950 0.900 CB 1.285 21 residues pruned to eliminate duplicates Z: 6 4.457 1.828 0.547 0.435 0.600 0.400 CB 1.256 Z: 16 8.312 1.742 0.204 0.413 0.867 0.400 CB 1.293 Z: 22 15.414 1.785 0.585 0.462 0.905 0.571 CB 1.366 Z: 35 23.376 1.914 0.747 0.485 0.824 0.559 CB 1.478 35 residues pruned to eliminate duplicates Z: 17 25.919 1.870 0.720 0.905 1.000 0.875 CA 1.433 17 residues pruned to eliminate duplicates Z: 22 27.509 1.944 0.637 0.882 0.952 0.857 CA 1.433 22 residues pruned to eliminate duplicates Z: 7 2.373 1.563 0.281 0.329 0.833 0.500 N 0.700 Z: 17 18.585 1.852 0.784 0.755 0.938 0.812 CA 1.195 17 residues pruned to eliminate duplicates Z: 19 27.052 1.896 0.686 0.891 1.000 0.889 CA 1.433 18 residues pruned to eliminate duplicates Z: 18 20.354 1.809 0.849 0.781 0.882 0.647 CB 1.305 18 residues pruned to eliminate duplicates Z: 19 15.892 1.807 0.966 0.466 0.778 0.667 CA 1.403 19 residues pruned to eliminate duplicates Z: 14 20.367 1.900 0.697 0.886 0.923 0.692 CA 1.369 14 residues pruned to eliminate duplicates Z: 16 10.118 1.717 0.606 0.456 0.933 0.600 CB 1.062 Z: 20 8.730 1.851 0.405 0.304 0.737 0.316 CB 1.300 20 residues pruned to eliminate duplicates Z: 23 18.621 1.980 0.710 0.599 0.864 0.727 CB 1.235 23 residues pruned to eliminate duplicates Z: 14 21.222 1.857 0.825 0.798 0.923 0.769 CA 1.450 14 residues pruned to eliminate duplicates Z: 20 15.581 1.764 0.763 0.462 0.947 0.526 CA 1.262 20 residues pruned to eliminate duplicates Z: 27 25.370 1.986 0.642 0.546 0.923 0.654 CA 1.580 27 residues pruned to eliminate duplicates Z: 10 9.566 1.546 0.305 0.794 1.000 0.667 CB 1.222 10 residues pruned to eliminate duplicates Z: 16 21.582 1.950 0.839 0.565 1.000 0.600 CB 1.459 16 residues pruned to eliminate duplicates Z: 16 18.384 1.800 0.481 0.872 0.933 0.800 CB 1.390 16 residues pruned to eliminate duplicates Z: 21 28.154 2.024 0.799 0.917 0.900 0.600 CB 1.355 21 residues pruned to eliminate duplicates Z: 9 9.720 1.775 0.663 0.449 1.000 0.625 CA 1.227 Z: 21 11.436 1.721 0.409 0.439 0.850 0.400 CB 1.321 19 residues pruned to eliminate duplicates Z: 17 14.653 1.935 0.265 0.560 1.000 0.688 CA 1.412 17 residues pruned to eliminate duplicates Z: 19 13.500 1.945 0.655 0.387 0.889 0.500 CB 1.253 13 residues pruned to eliminate duplicates Z: 10 6.154 1.677 0.402 0.353 0.889 0.889 CB 1.150 10 residues pruned to eliminate duplicates Z: 35 21.925 1.896 0.686 0.442 0.912 0.588 CB 1.370 28 residues pruned to eliminate duplicates Z: 21 28.054 1.962 0.543 0.941 1.000 0.850 CB 1.438 21 residues pruned to eliminate duplicates Z: 18 19.772 1.961 0.632 0.568 0.941 0.529 CB 1.491 18 residues pruned to eliminate duplicates Z: 20 12.254 1.748 0.666 0.423 0.789 0.474 CB 1.326 18 residues pruned to eliminate duplicates Z: 13 9.545 1.755 0.671 0.435 0.667 0.500 O 1.507 Z: 7 3.236 1.726 0.801 0.825 1.000 0.667 CB 0.321 Z: 17 22.937 1.919 0.753 0.627 1.000 0.625 CB 1.512 18 residues pruned to eliminate duplicates Z: 19 19.565 1.851 0.756 0.562 0.944 0.778 CB 1.415 19 residues pruned to eliminate duplicates Z: 82 39.936 1.945 0.670 0.530 0.951 0.593 CB 1.396 79 residues pruned to eliminate duplicates Z: 11 10.608 1.756 0.616 0.854 0.800 0.700 CB 1.091 11 residues pruned to eliminate duplicates Z: 6 2.156 1.625 0.004 0.364 0.800 0.400 N 0.856 6 residues pruned to eliminate duplicates Z: 28 28.851 1.981 0.860 0.560 0.926 0.519 CB 1.536 30 residues pruned to eliminate duplicates Z: 18 12.310 1.806 0.680 0.442 0.765 0.647 CB 1.366 18 residues pruned to eliminate duplicates Z: 15 20.063 1.986 0.633 0.717 1.000 0.714 CA 1.359 15 residues pruned to eliminate duplicates Z: 45 25.538 1.957 0.626 0.556 0.818 0.545 CB 1.400 45 residues pruned to eliminate duplicates Z: 12 15.737 1.645 0.588 0.901 1.000 0.636 CB 1.297 Z: 9 6.115 1.635 0.562 0.657 0.750 0.625 CB 0.976 Z: 19 17.435 1.812 0.773 0.531 0.944 0.667 CB 1.314 19 residues pruned to eliminate duplicates Z: 30 22.066 1.961 0.706 0.463 0.862 0.448 CB 1.476 30 residues pruned to eliminate duplicates Z: 25 7.329 1.695 0.506 0.206 0.833 0.375 CB 0.997 25 residues pruned to eliminate duplicates Z: 22 27.463 1.951 0.879 0.857 0.952 0.762 CB 1.264 22 residues pruned to eliminate duplicates Z: 8 4.465 1.710 0.594 0.353 0.571 0.429 CA 1.271 8 residues pruned to eliminate duplicates Z: 7 2.563 1.596 -0.395 0.501 0.833 0.500 CB 1.298 7 residues pruned to eliminate duplicates Z: 15 17.048 1.862 0.419 0.918 1.000 1.000 CA 1.216 15 residues pruned to eliminate duplicates Z: 33 19.740 1.875 0.554 0.556 0.844 0.625 CB 1.343 33 residues pruned to eliminate duplicates Z: 8 5.927 1.654 0.671 0.475 0.857 0.286 CA 0.970 Z: 16 17.066 1.976 0.503 0.527 0.933 0.667 CB 1.549 16 residues pruned to eliminate duplicates Z: 27 32.062 2.016 0.884 0.597 0.962 0.654 CB 1.569 34 residues pruned to eliminate duplicates Z: 18 27.091 1.802 0.805 0.903 1.000 0.882 CA 1.439 18 residues pruned to eliminate duplicates Z: 12 7.717 1.718 0.556 0.390 0.727 0.545 CB 1.345 12 residues pruned to eliminate duplicates Z: 18 26.283 1.830 0.744 0.916 1.000 0.941 CB 1.411 18 residues pruned to eliminate duplicates Z: 24 13.952 1.753 0.549 0.403 0.870 0.435 CB 1.364 24 residues pruned to eliminate duplicates Z: 27 17.229 1.806 0.788 0.436 0.846 0.577 CB 1.321 34 residues pruned to eliminate duplicates Z: 14 8.781 1.714 0.439 0.341 0.769 0.538 CB 1.526 14 residues pruned to eliminate duplicates Z: 31 27.193 1.908 0.771 0.717 0.867 0.567 CB 1.392 31 residues pruned to eliminate duplicates Z: 10 6.971 1.844 0.279 0.507 0.889 0.667 CA 1.101 10 residues pruned to eliminate duplicates Z: 19 18.792 1.904 0.537 0.554 1.000 0.500 CA 1.437 19 residues pruned to eliminate duplicates Z: 15 25.900 1.807 1.142 0.816 1.000 0.714 CA 1.359 15 residues pruned to eliminate duplicates Z: 39 20.393 1.853 0.837 0.435 0.789 0.579 CB 1.316 52 residues pruned to eliminate duplicates Z: 7 2.883 1.348 0.479 0.245 1.000 0.333 CB 0.793 Z: 18 23.247 1.985 0.845 0.505 1.000 0.588 CB 1.532 18 residues pruned to eliminate duplicates Z: 27 27.438 1.966 0.846 0.540 0.923 0.615 CA 1.544 31 residues pruned to eliminate duplicates Z: 6 4.317 1.697 0.439 0.594 1.000 0.600 CB 0.723 Z: 13 31.157 2.037 1.022 0.926 1.000 0.833 CA 1.532 13 residues pruned to eliminate duplicates Z: 23 24.982 1.874 0.789 0.866 0.864 0.727 CA 1.347 23 residues pruned to eliminate duplicates Z: 8 4.769 1.727 0.401 0.296 0.714 0.429 CB 1.309 Z: 20 26.944 1.811 0.752 0.874 1.000 0.789 CA 1.417 19 residues pruned to eliminate duplicates Z: 21 10.378 1.819 0.380 0.376 0.800 0.550 CB 1.319 21 residues pruned to eliminate duplicates Z: 12 11.471 1.594 0.757 0.480 1.000 0.727 CB 1.260 Z: 15 17.216 1.789 0.386 0.878 1.000 0.786 CA 1.347 15 residues pruned to eliminate duplicates Z: 10 4.498 1.540 0.274 0.493 0.889 0.556 CB 0.866 7 1.776 1.373 -0.118 0.521 0.667 0.500 N 0.880 ? Z: 7 7.080 1.436 0.321 0.810 1.000 0.833 CB 1.163 Z: 14 11.469 1.807 0.441 0.453 0.846 0.615 CB 1.516 Z: 24 25.208 1.958 0.510 0.844 0.957 0.696 CA 1.383 24 residues pruned to eliminate duplicates Z: 12 3.784 1.528 0.491 0.329 0.727 0.455 CB 0.830 11 residues pruned to eliminate duplicates Z: 6 2.721 1.825 0.287 0.258 0.600 0.200 CB 1.140 Z: 36 23.318 1.885 0.582 0.600 0.886 0.743 CA 1.357 32 residues pruned to eliminate duplicates Z: 6 2.486 1.581 0.491 0.267 0.600 0.600 N 1.024 Z: 8 3.071 1.724 0.394 0.277 0.857 0.571 CB 0.725 8 residues pruned to eliminate duplicates Z: 7 3.233 1.555 0.098 0.399 0.667 0.500 N 1.290 7 residues pruned to eliminate duplicates Z: 6 2.440 1.608 0.460 0.806 1.000 1.000 CB 0.356 Z: 14 19.014 1.902 0.472 0.911 1.000 1.000 CA 1.335 14 residues pruned to eliminate duplicates Z: 18 19.922 2.001 0.506 0.586 0.941 0.588 CB 1.568 18 residues pruned to eliminate duplicates Z: 9 6.822 1.470 0.732 0.530 0.875 0.625 CB 1.051 9 residues pruned to eliminate duplicates Z: 11 6.071 1.917 0.094 0.331 0.800 0.400 CA 1.377 10 residues pruned to eliminate duplicates Z: 51 27.047 1.922 0.684 0.549 0.860 0.560 CB 1.311 51 residues pruned to eliminate duplicates Z: 24 14.133 1.820 0.464 0.410 0.870 0.565 CB 1.398 24 residues pruned to eliminate duplicates Z: 11 10.679 1.982 0.650 0.398 0.800 0.600 CB 1.437 11 residues pruned to eliminate duplicates Z: 9 10.124 1.688 0.479 0.831 0.875 0.625 CA 1.230 8 residues pruned to eliminate duplicates Z: 15 7.403 1.947 0.321 0.330 0.929 0.500 CB 0.999 15 residues pruned to eliminate duplicates Z: 13 10.497 1.947 0.257 0.501 0.833 0.583 CB 1.484 13 residues pruned to eliminate duplicates Z: 27 14.660 1.678 0.526 0.513 0.808 0.692 CB 1.372 27 residues pruned to eliminate duplicates 9 1.953 1.236 0.580 0.203 0.625 0.250 O 0.805 ? Z: 22 24.145 1.887 0.808 0.770 0.952 0.714 CB 1.277 22 residues pruned to eliminate duplicates Z: 13 5.680 1.701 0.336 0.317 0.833 0.417 CB 1.059 13 residues pruned to eliminate duplicates Z: 17 20.623 1.763 0.792 0.873 0.938 0.938 CA 1.268 17 residues pruned to eliminate duplicates Z: 15 15.473 1.876 0.356 0.758 0.929 0.786 CA 1.391 15 residues pruned to eliminate duplicates Z: 14 21.922 1.833 0.710 0.900 1.000 0.846 CA 1.386 14 residues pruned to eliminate duplicates Z: 6 4.155 1.495 0.300 0.749 1.000 0.800 CB 0.766 Z: 12 5.673 1.656 0.339 0.431 0.818 0.545 CB 1.013 Z: 14 6.779 1.655 0.589 0.428 0.769 0.538 CB 1.001 14 residues pruned to eliminate duplicates Z: 22 24.206 1.973 0.616 0.852 0.905 0.857 CB 1.354 22 residues pruned to eliminate duplicates Z: 18 11.116 1.840 0.527 0.405 0.765 0.529 CB 1.387 18 residues pruned to eliminate duplicates Z: 13 13.747 1.586 0.646 0.876 0.833 0.667 CB 1.325 13 residues pruned to eliminate duplicates Z: 13 13.092 1.761 0.710 0.499 0.917 0.500 N 1.371 5 residues pruned to eliminate duplicates Z: 6 3.423 1.553 0.479 0.374 0.800 0.600 CB 0.953 Z: 13 12.292 1.503 0.498 0.845 1.000 0.833 CB 1.171 13 residues pruned to eliminate duplicates Z: 6 2.417 1.403 0.809 0.292 0.800 0.400 CB 0.672 Z: 14 10.695 1.774 0.641 0.512 0.846 0.462 CB 1.190 14 residues pruned to eliminate duplicates Z: 22 30.860 1.950 0.886 0.903 0.952 0.810 CB 1.370 22 residues pruned to eliminate duplicates Z: 22 21.284 1.969 0.299 0.902 0.952 0.905 CB 1.360 22 residues pruned to eliminate duplicates Z: 16 13.641 1.855 0.670 0.425 0.867 0.467 CB 1.419 16 residues pruned to eliminate duplicates Z: 10 5.074 1.610 0.278 0.426 0.889 0.667 CB 0.999 Z: 8 11.001 1.838 0.369 0.728 1.000 1.000 CA 1.346 8 residues pruned to eliminate duplicates Z: 22 25.332 1.882 0.817 0.850 0.905 0.714 CB 1.324 22 residues pruned to eliminate duplicates Z: 9 7.580 1.859 0.353 0.601 0.875 0.625 CB 1.106 9 residues pruned to eliminate duplicates Z: 12 9.851 1.608 0.374 0.889 1.000 0.818 CB 0.968 12 residues pruned to eliminate duplicates Z: 14 10.201 1.948 0.491 0.390 0.923 0.538 CB 1.186 14 residues pruned to eliminate duplicates Z: 13 17.604 1.799 0.581 0.860 0.917 0.667 CB 1.433 14 residues pruned to eliminate duplicates Z: 37 24.032 1.881 0.663 0.482 0.917 0.639 CB 1.424 37 residues pruned to eliminate duplicates Z: 17 7.737 1.852 0.450 0.344 0.875 0.375 CB 0.976 16 residues pruned to eliminate duplicates Z: 9 6.705 1.426 0.186 0.853 1.000 0.875 CB 1.036 9 residues pruned to eliminate duplicates Z: 6 5.523 1.493 0.817 0.436 1.000 0.400 N 0.972 Z: 35 21.025 1.863 0.578 0.484 0.941 0.529 CB 1.324 35 residues pruned to eliminate duplicates Z: 7 4.997 1.624 0.411 0.605 0.667 0.667 CB 1.208 Z: 7 4.715 1.570 0.689 0.866 1.000 0.833 CB 0.532 Z: 23 22.422 1.842 0.815 0.814 0.955 0.727 CB 1.140 23 residues pruned to eliminate duplicates Z: 8 7.092 1.787 0.577 0.383 0.857 0.714 CB 1.256 Z: 6 4.239 1.640 0.304 0.648 0.800 0.800 CA 0.966 6 residues pruned to eliminate duplicates Z: 18 20.318 1.844 0.825 0.636 0.882 0.647 CA 1.460 17 residues pruned to eliminate duplicates Z: 6 6.616 1.679 0.346 0.860 1.000 1.000 CA 0.963 6 residues pruned to eliminate duplicates Z: 17 12.244 1.845 0.511 0.416 0.812 0.375 CB 1.477 17 residues pruned to eliminate duplicates Z: 34 27.150 1.936 0.624 0.656 0.909 0.636 CB 1.430 34 residues pruned to eliminate duplicates Z: 8 2.912 1.512 -0.223 0.358 1.000 0.571 N 1.093 Z: 10 7.459 1.567 0.293 0.785 0.889 0.444 CA 1.074 10 residues pruned to eliminate duplicates Z: 6 3.971 1.663 0.532 0.452 0.600 0.600 CB 1.220 Z: 28 26.784 1.922 0.851 0.589 0.889 0.667 CA 1.497 28 residues pruned to eliminate duplicates Z: 10 8.597 1.659 0.922 0.538 0.889 0.667 CB 0.974 8 residues pruned to eliminate duplicates Z: 11 5.259 1.732 0.229 0.336 0.700 0.300 CB 1.336 Z: 13 15.728 1.595 0.763 0.919 1.000 0.917 CB 1.138 13 residues pruned to eliminate duplicates Z: 7 2.418 1.560 1.419 0.273 0.333 0.333 CA 1.016 Z: 16 18.590 1.797 0.528 0.856 0.933 0.867 CA 1.381 16 residues pruned to eliminate duplicates Z: 10 12.352 1.709 0.720 0.546 1.000 0.889 O 1.339 10 residues pruned to eliminate duplicates Z: 6 3.010 1.661 -0.203 0.597 0.800 0.400 CB 1.159 Z: 27 19.782 1.843 0.460 0.647 0.962 0.577 CA 1.308 27 residues pruned to eliminate duplicates Z: 6 3.008 1.184 0.626 0.696 1.000 0.400 O 0.584 Z: 10 3.855 1.417 0.598 0.366 0.778 0.333 CB 0.843 Z: 6 7.564 1.830 0.429 0.465 1.000 0.600 CA 1.341 6 residues pruned to eliminate duplicates Z: 17 19.400 1.895 0.760 0.563 1.000 0.688 CB 1.368 17 residues pruned to eliminate duplicates Z: 22 26.985 1.902 0.701 0.914 0.905 0.762 CB 1.423 22 residues pruned to eliminate duplicates Z: 8 4.233 1.354 0.357 0.677 0.857 0.571 CA 0.863 6 1.427 1.668 -0.023 0.100 0.600 0.400 N 1.088 ? Z: 19 19.739 1.760 0.723 0.620 0.944 0.667 CB 1.450 19 residues pruned to eliminate duplicates Z: 7 5.107 1.709 0.676 0.482 0.667 0.333 CB 1.112 7 residues pruned to eliminate duplicates Z: 6 6.585 1.527 0.347 0.753 1.000 0.800 CB 1.143 6 residues pruned to eliminate duplicates Z: 25 19.727 1.886 0.619 0.619 0.875 0.708 CA 1.347 25 residues pruned to eliminate duplicates Z: 19 29.061 1.850 0.890 0.892 1.000 0.833 CA 1.407 19 residues pruned to eliminate duplicates Z: 13 2.856 1.258 0.613 0.304 0.583 0.333 CB 0.866 Z: 7 2.722 1.441 0.491 0.528 0.500 0.500 O 1.007 Z: 11 2.817 1.322 0.341 0.279 0.700 0.200 N 0.921 7 residues pruned to eliminate duplicates Z: 15 21.259 1.832 0.768 0.888 0.929 0.714 CB 1.361 15 residues pruned to eliminate duplicates Z: 6 2.518 1.464 0.185 0.333 0.800 0.400 CB 0.974 Z: 20 8.495 1.625 0.488 0.299 0.842 0.632 CB 1.197 15 residues pruned to eliminate duplicates Z: 8 4.281 1.360 0.173 0.371 1.000 0.429 CB 1.164 Z: 12 14.581 1.802 0.596 0.567 1.000 0.636 CB 1.432 10 residues pruned to eliminate duplicates 6 1.279 1.593 -0.166 0.417 0.600 0.400 CB 0.782 ? Z: 14 24.426 1.983 0.762 0.868 1.000 0.846 CA 1.416 14 residues pruned to eliminate duplicates Z: 6 3.815 1.598 -0.003 0.793 1.000 0.800 CB 0.828 6 residues pruned to eliminate duplicates Z: 8 10.205 1.639 0.436 0.698 1.000 0.571 CB 1.368 8 residues pruned to eliminate duplicates Z: 8 3.564 1.420 0.233 0.420 1.000 0.857 CB 0.836 Z: 13 12.080 1.569 0.616 0.626 1.000 0.750 CB 1.222 13 residues pruned to eliminate duplicates Z: 17 18.833 1.834 0.742 0.571 0.938 0.688 CB 1.469 17 residues pruned to eliminate duplicates Z: 27 23.536 1.879 0.758 0.652 0.885 0.731 CB 1.372 27 residues pruned to eliminate duplicates Z: 7 3.049 1.617 0.180 0.277 0.667 0.500 O 1.258 Z: 6 7.469 1.669 0.690 0.750 1.000 0.800 CA 0.947 6 residues pruned to eliminate duplicates Z: 9 2.882 1.490 0.424 0.388 0.625 0.625 CB 0.865 6 1.958 1.281 0.158 0.298 0.800 0.600 CB 0.925 ? 6 1.025 1.209 0.224 0.425 0.800 0.400 O 0.419 ? Z: 19 27.189 1.827 0.925 0.860 0.944 0.778 CA 1.419 19 residues pruned to eliminate duplicates Z: 7 3.077 1.563 0.534 0.245 0.667 0.333 CB 1.055 Z: 6 5.042 1.526 0.434 0.486 1.000 0.400 CB 1.045 Z: 12 6.176 1.796 -0.006 0.557 0.909 0.545 CB 1.085 19 residues pruned to eliminate duplicates Z: 8 4.393 1.463 0.109 0.409 1.000 0.571 CB 1.126 4 residues pruned to eliminate duplicates Z: 8 4.455 1.472 0.342 0.701 0.857 0.857 CB 0.828 Z: 21 7.206 1.577 0.609 0.384 0.750 0.550 CB 0.958 21 residues pruned to eliminate duplicates Z: 12 4.677 1.748 0.227 0.261 0.636 0.364 N 1.356 12 residues pruned to eliminate duplicates Z: 7 5.722 1.376 1.014 0.381 0.833 0.500 C 1.148 Z: 14 9.761 1.656 0.431 0.516 0.923 0.692 CB 1.218 14 residues pruned to eliminate duplicates Z: 6 2.503 1.696 -0.249 0.342 0.800 0.600 CA 1.304 Z: 8 8.695 1.641 1.040 0.459 0.857 0.429 N 1.194 13 residues pruned to eliminate duplicates Z: 7 4.363 1.712 0.504 0.393 0.667 0.667 CB 1.161 Z: 7 4.276 1.166 1.035 0.485 0.833 0.500 CA 0.896 Z: 14 14.632 1.728 0.520 0.896 0.846 0.692 CA 1.308 14 residues pruned to eliminate duplicates Z: 31 21.580 1.854 0.628 0.639 0.900 0.767 CA 1.274 31 residues pruned to eliminate duplicates Z: 31 19.465 1.796 0.727 0.470 0.833 0.533 CB 1.417 31 residues pruned to eliminate duplicates Z: 9 2.547 1.614 0.836 0.494 0.875 0.625 CB 0.349 Z: 25 9.709 1.662 0.402 0.328 0.792 0.500 CB 1.297 25 residues pruned to eliminate duplicates Z: 33 23.281 1.897 0.819 0.595 0.906 0.406 CB 1.202 41 residues pruned to eliminate duplicates Z: 6 2.600 1.715 0.393 0.532 0.800 0.400 CB 0.589 6 residues pruned to eliminate duplicates Z: 9 5.079 1.610 0.362 0.405 0.750 0.375 CB 1.206 9 residues pruned to eliminate duplicates Z: 22 12.783 1.851 0.595 0.464 0.810 0.429 CB 1.210 22 residues pruned to eliminate duplicates Z: 16 17.940 1.813 0.618 0.876 0.867 0.667 CA 1.324 16 residues pruned to eliminate duplicates Z: 8 4.665 1.572 0.384 0.563 0.857 0.571 CB 0.890 Z: 6 3.162 1.588 -0.028 0.604 0.800 0.600 CB 1.037 Z: 16 10.627 1.671 0.547 0.482 0.867 0.667 CB 1.248 14 residues pruned to eliminate duplicates Z: 18 19.944 1.880 0.634 0.558 1.000 0.529 CB 1.488 19 residues pruned to eliminate duplicates Z: 6 6.016 1.648 0.462 0.643 1.000 0.800 CB 0.977 6 residues pruned to eliminate duplicates Z: 9 5.769 1.582 0.469 0.510 0.875 0.625 CB 0.993 8 residues pruned to eliminate duplicates Z: 8 5.532 1.615 0.165 0.481 1.000 0.714 O 1.132 Z: 10 3.954 1.507 0.304 0.346 0.889 0.333 CB 0.892 Z: 12 10.885 1.607 0.853 0.588 0.818 0.727 N 1.238 12 residues pruned to eliminate duplicates Z: 8 5.634 1.292 0.252 0.801 1.000 1.000 N 1.012 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 14 14.575 1.549 0.537 0.864 1.000 0.692 CB 1.245 14 residues pruned to eliminate duplicates Z: 12 14.010 1.626 0.509 0.873 1.000 0.727 CB 1.253 12 residues pruned to eliminate duplicates Z: 11 15.257 1.661 0.599 0.915 1.000 0.600 CB 1.285 11 residues pruned to eliminate duplicates Z: 14 15.163 1.561 0.571 0.897 1.000 0.769 CB 1.228 12 residues pruned to eliminate duplicates Z: 13 12.745 1.593 0.376 0.905 1.000 0.833 CB 1.194 13 residues pruned to eliminate duplicates Z: 12 16.507 1.646 0.630 0.890 1.000 0.818 CB 1.335 12 residues pruned to eliminate duplicates Z: 11 13.725 1.666 0.443 0.871 1.000 1.000 CB 1.317 11 residues pruned to eliminate duplicates Z: 12 16.160 1.656 0.694 0.881 1.000 0.818 CB 1.257 12 residues pruned to eliminate duplicates Z: 13 16.311 1.589 0.770 0.902 1.000 0.917 CB 1.195 13 residues pruned to eliminate duplicates Z: 13 16.127 1.563 0.803 0.908 1.000 0.750 CB 1.173 13 residues pruned to eliminate duplicates Z: 13 16.032 1.555 0.744 0.887 1.000 0.750 CB 1.231 12 residues pruned to eliminate duplicates Z: 14 14.944 1.549 0.617 0.914 1.000 0.769 CB 1.170 14 residues pruned to eliminate duplicates Z: 8 10.301 1.945 0.688 0.423 0.857 0.571 CA 1.499 Z: 10 6.430 1.864 0.495 0.323 0.667 0.444 CA 1.401 9 residues pruned to eliminate duplicates 6 1.914 1.014 1.033 0.292 1.000 0.600 N 0.524 ? Z: 6 4.247 1.691 0.805 0.310 0.600 0.400 CA 1.281 6 residues pruned to eliminate duplicates Z: 17 17.279 1.952 0.596 0.474 0.938 0.688 CA 1.519 17 residues pruned to eliminate duplicates Z: 6 5.987 1.670 0.799 0.453 1.000 0.400 CA 0.934 6 residues pruned to eliminate duplicates Z: 58 30.453 1.954 0.479 0.594 0.930 0.684 CB 1.371 58 residues pruned to eliminate duplicates Z: 13 9.161 1.564 0.708 0.629 0.833 0.417 CB 1.052 13 residues pruned to eliminate duplicates Z: 31 15.734 1.842 0.501 0.435 0.833 0.500 CB 1.334 31 residues pruned to eliminate duplicates Z: 7 7.749 1.851 0.215 0.619 0.833 0.333 CB 1.508 7 residues pruned to eliminate duplicates Z: 20 16.964 1.891 0.610 0.497 0.947 0.632 CB 1.353 20 residues pruned to eliminate duplicates Z: 34 14.509 1.812 0.523 0.445 0.848 0.455 CB 1.141 34 residues pruned to eliminate duplicates Z: 25 17.765 1.916 0.503 0.484 0.875 0.500 CB 1.463 25 residues pruned to eliminate duplicates Z: 8 9.850 1.799 0.369 0.740 0.857 0.571 CA 1.422 8 residues pruned to eliminate duplicates Z: 54 25.773 1.909 0.569 0.498 0.887 0.528 CB 1.337 54 residues pruned to eliminate duplicates Z: 21 14.734 1.848 0.494 0.564 0.950 0.650 CB 1.181 21 residues pruned to eliminate duplicates Z: 32 16.234 1.849 0.365 0.496 0.935 0.548 CB 1.240 32 residues pruned to eliminate duplicates Z: 32 18.493 1.858 0.501 0.522 0.871 0.419 CB 1.339 32 residues pruned to eliminate duplicates Z: 52 24.216 1.919 0.620 0.521 0.843 0.529 CB 1.266 52 residues pruned to eliminate duplicates Z: 13 8.066 1.751 0.550 0.518 0.667 0.500 CB 1.264 13 residues pruned to eliminate duplicates Z: 21 11.967 1.846 0.415 0.545 0.900 0.450 CB 1.090 21 residues pruned to eliminate duplicates Z: 36 29.732 2.014 0.759 0.652 0.943 0.629 CB 1.306 36 residues pruned to eliminate duplicates Z: 68 37.202 1.975 0.676 0.568 0.955 0.612 CB 1.345 68 residues pruned to eliminate duplicates Z: 80 42.066 1.982 0.651 0.557 0.962 0.582 CB 1.422 80 residues pruned to eliminate duplicates Z: 26 27.873 2.037 0.871 0.728 0.920 0.720 CB 1.295 26 residues pruned to eliminate duplicates Z: 31 24.539 1.917 0.863 0.586 0.867 0.600 CB 1.333 31 residues pruned to eliminate duplicates Z: 31 25.061 2.035 0.783 0.642 0.900 0.467 CB 1.227 31 residues pruned to eliminate duplicates Z: 42 24.615 1.933 0.677 0.520 0.951 0.488 CB 1.222 42 residues pruned to eliminate duplicates Z: 37 23.819 1.945 0.638 0.596 0.917 0.639 CB 1.241 37 residues pruned to eliminate duplicates Z: 39 26.461 1.957 0.755 0.591 0.895 0.658 CB 1.281 39 residues pruned to eliminate duplicates Z: 40 27.133 1.951 0.680 0.598 0.974 0.667 CB 1.240 40 residues pruned to eliminate duplicates Z: 48 24.657 1.885 0.665 0.527 0.851 0.468 CB 1.311 48 residues pruned to eliminate duplicates Z: 26 27.275 2.062 0.791 0.714 0.920 0.720 CB 1.322 26 residues pruned to eliminate duplicates Z: 89 38.294 1.937 0.641 0.521 0.920 0.580 CB 1.366 89 residues pruned to eliminate duplicates Z: 31 23.038 1.999 0.720 0.661 0.867 0.633 CB 1.216 31 residues pruned to eliminate duplicates Z: 48 25.937 1.926 0.636 0.541 0.915 0.489 CB 1.261 48 residues pruned to eliminate duplicates Z: 25 24.992 2.069 0.773 0.698 0.917 0.708 CB 1.267 25 residues pruned to eliminate duplicates Z: 41 23.724 1.949 0.770 0.525 0.850 0.550 CB 1.248 41 residues pruned to eliminate duplicates Z: 44 26.494 1.987 0.618 0.597 0.907 0.535 CB 1.263 44 residues pruned to eliminate duplicates Z: 44 22.706 1.934 0.615 0.570 0.884 0.395 CB 1.173 44 residues pruned to eliminate duplicates Z: 59 37.030 1.975 0.712 0.585 0.966 0.552 CB 1.373 59 residues pruned to eliminate duplicates Z: 57 36.152 1.991 0.685 0.592 0.964 0.679 CB 1.368 57 residues pruned to eliminate duplicates Z: 41 27.605 1.849 0.768 0.628 0.900 0.475 CB 1.316 41 residues pruned to eliminate duplicates Z: 33 22.442 1.932 0.559 0.490 0.969 0.562 CB 1.373 33 residues pruned to eliminate duplicates Z: 73 33.209 1.917 0.586 0.553 0.931 0.597 CB 1.315 73 residues pruned to eliminate duplicates Z: 34 23.773 1.923 0.573 0.496 0.970 0.606 CB 1.416 34 residues pruned to eliminate duplicates Z: 33 24.287 1.930 0.658 0.493 0.969 0.688 CB 1.395 33 residues pruned to eliminate duplicates Z: 33 22.814 1.938 0.540 0.506 0.969 0.562 CB 1.387 33 residues pruned to eliminate duplicates Z: 36 21.519 1.851 0.547 0.467 0.971 0.457 CB 1.353 36 residues pruned to eliminate duplicates Z: 62 32.113 1.946 0.657 0.560 0.934 0.557 CB 1.288 62 residues pruned to eliminate duplicates Z: 35 21.697 1.893 0.567 0.446 0.971 0.412 CB 1.366 35 residues pruned to eliminate duplicates Z: 35 23.436 1.896 0.568 0.474 0.971 0.588 CB 1.430 35 residues pruned to eliminate duplicates Z: 34 24.656 1.953 0.595 0.498 0.970 0.636 CB 1.423 34 residues pruned to eliminate duplicates Z: 63 28.651 1.914 0.611 0.529 0.887 0.565 CB 1.292 63 residues pruned to eliminate duplicates Z: 46 23.794 1.879 0.584 0.399 0.933 0.511 CB 1.421 87 residues pruned to eliminate duplicates Z: 6 3.590 1.746 0.381 0.151 0.800 0.400 N 1.278 6 residues pruned to eliminate duplicates Z: 19 18.139 1.941 0.639 0.453 0.944 0.444 CA 1.493 19 residues pruned to eliminate duplicates Z: 16 18.137 2.013 0.602 0.516 0.933 0.600 CB 1.531 16 residues pruned to eliminate duplicates Z: 19 18.115 1.937 0.512 0.491 0.944 0.500 CB 1.557 19 residues pruned to eliminate duplicates Z: 19 18.684 1.934 0.538 0.525 0.944 0.444 CB 1.529 19 residues pruned to eliminate duplicates Z: 21 16.127 1.892 0.462 0.472 0.950 0.500 CB 1.412 21 residues pruned to eliminate duplicates Z: 17 18.780 1.936 0.506 0.551 1.000 0.625 CA 1.532 17 residues pruned to eliminate duplicates Z: 21 18.066 1.931 0.515 0.506 0.950 0.550 CB 1.445 21 residues pruned to eliminate duplicates Z: 24 12.838 1.778 0.557 0.376 0.826 0.478 CB 1.336 24 residues pruned to eliminate duplicates Z: 21 14.222 1.864 0.603 0.464 0.800 0.600 CB 1.380 21 residues pruned to eliminate duplicates Z: 20 17.837 1.918 0.595 0.495 0.895 0.632 CB 1.503 20 residues pruned to eliminate duplicates Z: 18 17.384 1.843 0.771 0.542 0.882 0.647 CB 1.405 18 residues pruned to eliminate duplicates Z: 20 18.265 1.931 0.706 0.516 0.842 0.579 CB 1.487 20 residues pruned to eliminate duplicates Z: 45 26.847 1.930 0.646 0.590 0.864 0.500 CB 1.354 45 residues pruned to eliminate duplicates Z: 20 19.096 1.914 0.549 0.560 0.947 0.526 CB 1.472 20 residues pruned to eliminate duplicates Z: 23 17.077 1.816 0.595 0.517 0.909 0.682 CB 1.359 23 residues pruned to eliminate duplicates Z: 9 7.353 1.666 0.505 0.489 0.875 0.625 CB 1.199 9 residues pruned to eliminate duplicates Z: 22 16.051 1.811 0.472 0.541 0.905 0.667 CB 1.396 22 residues pruned to eliminate duplicates Z: 13 8.253 1.674 0.311 0.507 1.000 0.667 CB 1.078 12 residues pruned to eliminate duplicates Z: 6 5.567 1.511 1.324 0.481 0.800 0.600 N 0.903 6 residues pruned to eliminate duplicates Z: 10 9.043 1.684 0.699 0.494 0.889 0.667 CA 1.192 10 residues pruned to eliminate duplicates Z: 11 11.636 1.724 0.722 0.613 1.000 0.700 CA 1.113 12 residues pruned to eliminate duplicates Z: 9 10.573 1.560 0.692 0.604 1.000 0.625 N 1.283 Z: 6 3.893 1.615 0.777 0.250 0.600 0.600 O 1.348 6 residues pruned to eliminate duplicates Z: 15 11.629 1.878 0.721 0.333 0.786 0.500 CB 1.470 24 residues pruned to eliminate duplicates Z: 6 5.808 1.693 0.767 0.342 1.000 0.600 CB 1.031 6 residues pruned to eliminate duplicates Z: 14 9.918 1.790 0.699 0.362 0.846 0.538 CB 1.240 14 residues pruned to eliminate duplicates Z: 14 10.115 1.835 0.548 0.305 0.846 0.615 CB 1.450 14 residues pruned to eliminate duplicates Z: 38 25.300 1.882 0.805 0.446 0.892 0.595 CB 1.451 53 residues pruned to eliminate duplicates Z: 22 11.396 1.815 0.454 0.381 0.762 0.476 N 1.404 7 residues pruned to eliminate duplicates Z: 18 25.092 1.927 0.601 0.851 1.000 0.824 CB 1.460 18 residues pruned to eliminate duplicates Z: 19 28.336 1.964 0.709 0.853 1.000 0.944 CB 1.470 19 residues pruned to eliminate duplicates Z: 35 26.587 1.887 0.643 0.575 0.912 0.647 CB 1.500 34 residues pruned to eliminate duplicates Z: 11 24.781 2.042 0.745 0.894 1.000 0.900 CA 1.579 11 residues pruned to eliminate duplicates Z: 18 25.297 1.913 0.643 0.839 1.000 0.824 CB 1.458 18 residues pruned to eliminate duplicates Z: 22 22.844 1.819 0.834 0.677 0.952 0.714 CB 1.333 22 residues pruned to eliminate duplicates Z: 20 24.751 1.925 0.702 0.763 1.000 0.789 CB 1.373 21 residues pruned to eliminate duplicates Z: 18 24.579 1.862 0.634 0.913 1.000 0.941 CA 1.387 18 residues pruned to eliminate duplicates Z: 16 22.396 1.966 0.784 0.745 0.933 0.867 CA 1.419 16 residues pruned to eliminate duplicates Z: 19 26.177 1.952 0.674 0.799 0.944 0.778 CB 1.539 19 residues pruned to eliminate duplicates Z: 20 25.106 1.915 0.694 0.752 0.947 0.737 CB 1.497 20 residues pruned to eliminate duplicates Z: 18 20.370 1.867 0.690 0.649 1.000 0.824 CB 1.363 18 residues pruned to eliminate duplicates Z: 22 21.749 1.835 0.683 0.739 0.952 0.571 CB 1.303 22 residues pruned to eliminate duplicates Z: 21 22.454 1.857 0.670 0.712 0.950 0.700 CB 1.405 21 residues pruned to eliminate duplicates Z: 25 19.844 1.790 0.642 0.652 0.917 0.625 CB 1.305 25 residues pruned to eliminate duplicates Z: 20 22.702 1.946 0.698 0.750 0.947 0.632 CB 1.331 20 residues pruned to eliminate duplicates Z: 22 21.317 1.860 0.658 0.741 0.952 0.762 CB 1.277 22 residues pruned to eliminate duplicates Z: 20 25.116 1.824 0.841 0.820 1.000 0.474 CB 1.300 20 residues pruned to eliminate duplicates Z: 6 6.923 1.716 0.797 0.493 1.000 0.800 CA 1.011 5 residues pruned to eliminate duplicates Z: 7 4.584 1.339 0.342 0.580 1.000 0.500 CB 0.964 10 residues pruned to eliminate duplicates Z: 6 6.218 1.438 0.847 0.441 1.000 0.600 CA 1.113 6 residues pruned to eliminate duplicates Z: 6 2.890 1.737 0.385 0.371 0.600 0.600 CA 1.028 6 residues pruned to eliminate duplicates Z: 29 23.433 1.917 0.761 0.649 0.893 0.750 CB 1.279 26 residues pruned to eliminate duplicates Z: 17 17.696 1.842 0.831 0.657 0.812 0.688 CA 1.395 17 residues pruned to eliminate duplicates Z: 32 26.228 1.968 0.781 0.605 0.871 0.581 CB 1.397 35 residues pruned to eliminate duplicates Z: 15 18.639 1.869 0.674 0.822 0.929 0.714 CA 1.297 15 residues pruned to eliminate duplicates Z: 19 25.013 1.931 0.837 0.643 0.944 0.556 CB 1.539 19 residues pruned to eliminate duplicates Z: 47 26.736 1.937 0.606 0.513 0.848 0.609 CB 1.475 47 residues pruned to eliminate duplicates Z: 15 18.677 1.941 0.737 0.817 0.857 0.643 CB 1.311 15 residues pruned to eliminate duplicates Z: 26 24.712 2.009 0.749 0.645 0.880 0.680 CB 1.395 26 residues pruned to eliminate duplicates Z: 30 27.157 1.943 0.856 0.663 0.931 0.552 CB 1.291 30 residues pruned to eliminate duplicates Z: 34 22.790 1.929 0.722 0.517 0.788 0.606 CB 1.491 34 residues pruned to eliminate duplicates Z: 29 23.476 1.963 0.653 0.653 0.821 0.643 CB 1.443 29 residues pruned to eliminate duplicates Z: 30 24.836 1.932 0.796 0.630 0.862 0.448 CB 1.364 30 residues pruned to eliminate duplicates Z: 26 15.371 1.799 0.547 0.418 0.840 0.400 CB 1.433 27 residues pruned to eliminate duplicates Z: 16 17.006 1.795 0.782 0.789 0.800 0.533 CA 1.331 16 residues pruned to eliminate duplicates Z: 46 24.164 1.931 0.588 0.515 0.844 0.511 CB 1.370 46 residues pruned to eliminate duplicates Z: 33 24.642 1.953 0.585 0.652 0.875 0.719 CB 1.395 33 residues pruned to eliminate duplicates Z: 19 9.630 1.819 0.628 0.311 0.778 0.444 CB 1.216 19 residues pruned to eliminate duplicates Z: 18 12.790 1.907 0.488 0.398 0.824 0.529 CB 1.478 19 residues pruned to eliminate duplicates Z: 6 2.546 1.365 0.174 0.241 0.800 0.400 CB 1.198 6 residues pruned to eliminate duplicates Z: 18 12.837 1.896 0.591 0.423 0.824 0.529 CB 1.357 18 residues pruned to eliminate duplicates Z: 11 11.496 1.989 0.503 0.456 0.800 0.700 CB 1.591 11 residues pruned to eliminate duplicates Z: 25 17.068 1.867 0.667 0.424 0.833 0.458 CB 1.454 25 residues pruned to eliminate duplicates Z: 37 24.019 1.904 0.658 0.521 0.833 0.556 CB 1.491 37 residues pruned to eliminate duplicates Z: 21 12.191 1.861 0.416 0.329 0.900 0.400 CB 1.385 21 residues pruned to eliminate duplicates Z: 30 21.536 1.925 0.724 0.451 0.862 0.552 CB 1.470 30 residues pruned to eliminate duplicates Z: 18 12.335 1.878 0.528 0.338 0.824 0.353 CB 1.511 18 residues pruned to eliminate duplicates Z: 12 14.755 1.836 1.038 0.520 1.000 0.545 CA 1.166 12 residues pruned to eliminate duplicates Z: 17 13.232 1.753 0.719 0.481 0.875 0.625 CB 1.280 18 residues pruned to eliminate duplicates Z: 15 13.713 1.809 0.690 0.583 0.786 0.500 N 1.409 15 residues pruned to eliminate duplicates Z: 10 14.327 1.914 1.056 0.628 0.778 0.667 CA 1.384 10 residues pruned to eliminate duplicates Z: 18 11.082 1.671 0.744 0.369 0.824 0.529 CA 1.289 18 residues pruned to eliminate duplicates Z: 11 15.508 1.948 0.916 0.631 0.800 0.600 CA 1.452 11 residues pruned to eliminate duplicates Z: 16 15.734 1.776 0.670 0.516 0.933 0.733 CB 1.445 15 residues pruned to eliminate duplicates Z: 11 12.103 1.900 0.691 0.557 0.900 0.500 CA 1.252 11 residues pruned to eliminate duplicates Z: 11 16.196 1.958 0.775 0.592 0.900 0.500 CA 1.501 11 residues pruned to eliminate duplicates Z: 16 11.361 1.806 0.704 0.431 0.800 0.533 CB 1.280 16 residues pruned to eliminate duplicates Z: 26 14.773 1.775 0.416 0.428 0.920 0.600 CB 1.377 26 residues pruned to eliminate duplicates Z: 17 10.980 1.697 0.530 0.409 0.812 0.562 N 1.430 17 residues pruned to eliminate duplicates Z: 16 8.769 1.725 0.455 0.364 0.800 0.400 CA 1.306 23 residues pruned to eliminate duplicates Z: 28 28.183 1.990 0.795 0.541 0.926 0.667 CA 1.575 28 residues pruned to eliminate duplicates Z: 15 10.161 1.892 0.451 0.438 0.786 0.714 CB 1.342 15 residues pruned to eliminate duplicates Z: 30 27.974 1.968 0.914 0.538 0.862 0.586 CB 1.541 28 residues pruned to eliminate duplicates Z: 8 6.621 1.397 0.741 0.485 1.000 0.571 CA 1.045 8 residues pruned to eliminate duplicates Z: 32 26.197 1.917 0.780 0.507 0.871 0.484 CA 1.573 32 residues pruned to eliminate duplicates Z: 26 15.012 1.742 0.529 0.461 0.800 0.640 CB 1.466 32 residues pruned to eliminate duplicates Z: 29 29.509 2.017 0.865 0.542 0.893 0.571 CB 1.593 30 residues pruned to eliminate duplicates Z: 22 16.720 1.860 0.612 0.485 0.857 0.524 CA 1.442 22 residues pruned to eliminate duplicates Z: 29 27.035 1.992 0.735 0.529 0.893 0.607 CB 1.609 29 residues pruned to eliminate duplicates Z: 29 29.702 2.003 0.751 0.563 0.929 0.643 CA 1.622 29 residues pruned to eliminate duplicates Z: 27 27.808 2.009 0.766 0.547 0.923 0.615 CA 1.591 27 residues pruned to eliminate duplicates Z: 28 30.384 2.030 0.851 0.550 0.926 0.667 CB 1.601 28 residues pruned to eliminate duplicates Z: 17 19.563 1.933 0.610 0.565 0.938 0.500 CB 1.574 17 residues pruned to eliminate duplicates Z: 27 26.364 1.983 0.809 0.550 0.923 0.654 CB 1.487 27 residues pruned to eliminate duplicates Z: 16 17.046 1.955 0.958 0.437 0.800 0.533 CA 1.533 16 residues pruned to eliminate duplicates Z: 28 23.952 1.976 0.837 0.490 0.852 0.593 CB 1.505 28 residues pruned to eliminate duplicates Z: 28 27.107 1.989 0.789 0.560 0.963 0.481 CB 1.437 28 residues pruned to eliminate duplicates Z: 29 15.598 1.926 0.586 0.356 0.786 0.500 CB 1.434 29 residues pruned to eliminate duplicates Z: 15 19.380 1.995 0.842 0.454 0.929 0.643 CA 1.592 16 residues pruned to eliminate duplicates Z: 27 28.515 2.001 0.868 0.544 0.962 0.692 CA 1.491 27 residues pruned to eliminate duplicates Z: 28 27.102 2.009 0.860 0.534 0.926 0.593 CB 1.458 28 residues pruned to eliminate duplicates Z: 28 29.947 1.994 0.897 0.538 0.926 0.704 CA 1.586 28 residues pruned to eliminate duplicates Z: 29 24.410 1.989 0.777 0.531 0.857 0.643 CB 1.476 29 residues pruned to eliminate duplicates Z: 30 27.717 1.991 0.914 0.519 0.897 0.483 CB 1.478 30 residues pruned to eliminate duplicates Z: 30 28.433 1.976 0.834 0.545 0.897 0.517 CB 1.555 30 residues pruned to eliminate duplicates Z: 14 4.310 1.613 0.037 0.282 0.923 0.385 CB 0.990 15 residues pruned to eliminate duplicates Z: 6 3.047 1.297 0.341 0.354 1.000 0.600 CA 0.917 Z: 8 5.137 1.704 0.407 0.571 0.714 0.571 CA 1.059 Z: 6 3.935 1.473 0.506 0.426 0.800 0.400 CA 1.070 Z: 17 21.168 1.889 0.613 0.794 0.938 0.812 CB 1.432 Z: 16 18.716 1.853 0.652 0.734 0.933 0.800 CA 1.371 17 residues pruned to eliminate duplicates Z: 15 21.493 1.890 0.668 0.922 0.857 0.786 CB 1.495 14 residues pruned to eliminate duplicates Z: 15 22.685 1.910 0.512 0.921 1.000 0.786 CA 1.477 16 residues pruned to eliminate duplicates Z: 14 19.431 1.929 0.561 0.899 1.000 0.846 CA 1.280 14 residues pruned to eliminate duplicates Z: 26 22.491 1.948 0.617 0.738 0.880 0.800 CA 1.311 30 residues pruned to eliminate duplicates Z: 15 21.972 1.860 0.690 0.826 0.929 0.714 CA 1.516 15 residues pruned to eliminate duplicates Z: 27 21.075 1.878 0.733 0.593 0.885 0.692 CB 1.313 27 residues pruned to eliminate duplicates Z: 28 24.469 1.912 0.702 0.629 0.889 0.778 CB 1.443 28 residues pruned to eliminate duplicates Z: 16 22.420 1.809 0.740 0.902 1.000 0.933 CA 1.311 16 residues pruned to eliminate duplicates Z: 30 22.778 1.840 0.594 0.648 0.931 0.586 CA 1.349 29 residues pruned to eliminate duplicates Z: 15 21.828 1.876 0.778 0.911 1.000 0.929 CA 1.239 15 residues pruned to eliminate duplicates Z: 16 19.004 1.813 0.573 0.835 0.933 0.800 CA 1.381 16 residues pruned to eliminate duplicates Z: 27 25.042 1.928 0.750 0.654 0.923 0.769 CB 1.366 27 residues pruned to eliminate duplicates Z: 26 24.728 1.931 0.667 0.687 0.960 0.800 CA 1.348 28 residues pruned to eliminate duplicates Z: 17 19.435 1.866 0.540 0.787 1.000 0.812 CA 1.315 17 residues pruned to eliminate duplicates Z: 11 5.349 1.647 0.472 0.354 0.900 0.600 CB 0.907 Z: 41 22.979 1.883 0.538 0.538 0.900 0.650 CB 1.342 77 residues pruned to eliminate duplicates Z: 7 2.614 1.866 0.209 0.273 0.667 0.667 CB 0.918 7 residues pruned to eliminate duplicates Z: 48 19.277 1.832 0.401 0.456 0.872 0.553 CB 1.314 48 residues pruned to eliminate duplicates Z: 7 4.137 1.762 0.413 0.311 0.833 0.500 CB 1.004 Z: 7 3.263 1.487 0.305 0.226 0.833 0.500 N 1.135 4 residues pruned to eliminate duplicates Z: 7 2.044 1.300 0.493 0.232 0.667 0.333 N 0.881 7 residues pruned to eliminate duplicates Z: 11 10.629 2.000 0.748 0.323 0.800 0.500 CB 1.459 21 residues pruned to eliminate duplicates Z: 10 8.438 1.960 0.427 0.306 0.889 0.556 CB 1.403 10 residues pruned to eliminate duplicates Z: 42 22.936 1.871 0.566 0.541 0.854 0.610 CB 1.376 42 residues pruned to eliminate duplicates Z: 13 8.426 1.839 0.505 0.267 0.917 0.500 CB 1.249 13 residues pruned to eliminate duplicates Z: 12 10.335 1.787 0.719 0.347 0.818 0.364 CB 1.464 12 residues pruned to eliminate duplicates Z: 42 22.597 1.897 0.567 0.561 0.829 0.634 CB 1.349 42 residues pruned to eliminate duplicates Z: 12 10.210 2.008 0.686 0.339 0.727 0.455 CB 1.489 12 residues pruned to eliminate duplicates Z: 12 9.107 1.764 0.399 0.571 0.727 0.364 CA 1.428 12 residues pruned to eliminate duplicates Z: 36 30.449 1.962 0.579 0.725 0.971 0.714 CB 1.396 56 residues pruned to eliminate duplicates Z: 8 8.873 1.787 0.488 0.754 0.714 0.286 CA 1.409 8 residues pruned to eliminate duplicates Z: 13 8.982 1.674 0.443 0.555 0.833 0.500 CA 1.220 13 residues pruned to eliminate duplicates Z: 31 27.537 1.961 0.445 0.778 0.967 0.667 CA 1.436 31 residues pruned to eliminate duplicates Z: 8 11.951 1.689 0.584 0.741 1.000 0.429 CA 1.361 8 residues pruned to eliminate duplicates Z: 18 16.551 1.814 0.679 0.630 1.000 0.471 CB 1.166 18 residues pruned to eliminate duplicates Z: 52 27.077 1.908 0.557 0.568 0.902 0.608 CB 1.324 52 residues pruned to eliminate duplicates Z: 47 28.882 1.940 0.625 0.619 0.913 0.587 CB 1.323 34 residues pruned to eliminate duplicates Z: 22 20.769 1.872 0.427 0.914 1.000 0.762 CB 1.200 22 residues pruned to eliminate duplicates Z: 48 30.586 1.970 0.566 0.616 0.936 0.553 CB 1.384 47 residues pruned to eliminate duplicates Z: 20 27.250 1.997 0.579 0.914 1.000 0.842 CA 1.402 20 residues pruned to eliminate duplicates Z: 37 30.256 1.916 0.595 0.671 0.972 0.583 CB 1.450 37 residues pruned to eliminate duplicates Z: 50 30.863 1.986 0.606 0.600 0.918 0.551 CB 1.369 50 residues pruned to eliminate duplicates Z: 35 27.704 1.948 0.554 0.687 0.941 0.618 CB 1.405 35 residues pruned to eliminate duplicates Z: 49 32.836 1.959 0.721 0.607 0.917 0.562 CB 1.386 48 residues pruned to eliminate duplicates Z: 24 29.438 1.940 0.829 0.873 0.870 0.696 CB 1.449 24 residues pruned to eliminate duplicates Z: 34 29.392 1.956 0.702 0.699 0.909 0.667 CB 1.410 34 residues pruned to eliminate duplicates Z: 38 28.073 1.906 0.755 0.657 0.919 0.595 CB 1.298 39 residues pruned to eliminate duplicates Z: 21 30.404 1.937 0.931 0.901 1.000 0.850 CB 1.297 21 residues pruned to eliminate duplicates Z: 35 32.960 1.968 0.751 0.706 1.000 0.588 CB 1.360 35 residues pruned to eliminate duplicates Z: 48 32.774 1.993 0.649 0.632 0.936 0.638 CB 1.372 47 residues pruned to eliminate duplicates Z: 22 26.526 1.945 0.754 0.896 0.905 0.857 CB 1.343 22 residues pruned to eliminate duplicates Z: 35 30.590 1.976 0.623 0.701 0.971 0.500 CB 1.403 35 residues pruned to eliminate duplicates Z: 35 29.957 1.975 0.759 0.697 0.941 0.618 CB 1.313 35 residues pruned to eliminate duplicates Z: 34 32.672 1.986 0.758 0.744 0.939 0.667 CB 1.393 34 residues pruned to eliminate duplicates Z: 47 30.056 1.902 0.705 0.624 0.935 0.630 CB 1.300 47 residues pruned to eliminate duplicates Z: 34 31.247 1.983 0.711 0.695 0.970 0.545 CB 1.384 34 residues pruned to eliminate duplicates Z: 37 32.967 1.936 0.741 0.696 1.000 0.556 CB 1.363 37 residues pruned to eliminate duplicates Z: 25 30.015 1.980 0.886 0.782 0.958 0.708 CB 1.336 25 residues pruned to eliminate duplicates Z: 36 32.399 1.954 0.756 0.686 0.971 0.543 CB 1.385 36 residues pruned to eliminate duplicates Z: 35 33.847 1.985 0.785 0.694 0.971 0.618 CB 1.413 35 residues pruned to eliminate duplicates Z: 6 6.763 1.675 0.508 0.453 1.000 1.000 CA 1.257 6 residues pruned to eliminate duplicates Z: 15 10.970 1.964 0.652 0.405 0.857 0.357 CB 1.164 13 residues pruned to eliminate duplicates Z: 8 7.519 1.768 0.724 0.413 0.714 0.429 N 1.429 8 residues pruned to eliminate duplicates Z: 9 7.260 1.952 0.731 0.210 0.750 0.250 CB 1.426 9 residues pruned to eliminate duplicates Z: 17 7.753 1.815 0.128 0.384 0.750 0.312 CB 1.427 11 residues pruned to eliminate duplicates Z: 6 4.550 1.621 0.692 0.396 0.800 0.600 CA 1.035 6 residues pruned to eliminate duplicates Z: 20 12.170 1.916 0.327 0.439 0.842 0.263 CB 1.389 20 residues pruned to eliminate duplicates Z: 17 11.608 1.936 0.416 0.458 0.750 0.375 CB 1.473 17 residues pruned to eliminate duplicates Z: 6 4.291 1.577 1.001 0.323 0.800 0.800 CA 0.924 6 residues pruned to eliminate duplicates Z: 19 19.669 1.818 0.871 0.511 0.944 0.611 CB 1.426 19 residues pruned to eliminate duplicates Z: 22 19.501 1.827 0.882 0.490 0.952 0.476 CB 1.313 22 residues pruned to eliminate duplicates Z: 6 4.150 1.762 0.543 0.267 0.800 0.600 CA 1.112 6 residues pruned to eliminate duplicates Z: 28 17.616 1.732 0.801 0.449 0.926 0.481 CB 1.237 28 residues pruned to eliminate duplicates Z: 18 21.821 1.910 0.833 0.571 1.000 0.588 CB 1.411 18 residues pruned to eliminate duplicates Z: 16 22.354 1.940 0.785 0.635 1.000 0.667 CB 1.469 16 residues pruned to eliminate duplicates Z: 18 23.351 1.873 1.014 0.597 1.000 0.706 CB 1.368 18 residues pruned to eliminate duplicates Z: 7 8.221 1.570 0.858 0.474 1.000 0.500 CA 1.181 7 residues pruned to eliminate duplicates Z: 18 24.507 1.896 0.891 0.638 1.000 0.706 CB 1.457 18 residues pruned to eliminate duplicates Z: 6 3.254 1.357 0.838 0.409 0.800 0.400 O 0.802 6 residues pruned to eliminate duplicates Z: 19 6.501 1.701 0.196 0.371 0.833 0.444 CB 1.038 19 residues pruned to eliminate duplicates Z: 17 8.859 1.668 0.457 0.312 0.875 0.375 CB 1.283 20 residues pruned to eliminate duplicates Z: 6 4.970 1.660 0.388 0.389 1.000 0.800 CB 1.085 6 residues pruned to eliminate duplicates Z: 18 8.393 1.738 0.306 0.349 0.882 0.412 CB 1.198 18 residues pruned to eliminate duplicates Z: 19 6.918 1.617 0.395 0.329 0.722 0.333 CB 1.208 19 residues pruned to eliminate duplicates Z: 16 6.578 1.711 0.530 0.372 0.667 0.333 CB 1.115 16 residues pruned to eliminate duplicates Z: 18 8.050 1.646 0.270 0.434 0.824 0.412 CB 1.216 18 residues pruned to eliminate duplicates Z: 13 5.387 1.717 0.114 0.334 0.833 0.333 CB 1.170 13 residues pruned to eliminate duplicates Z: 7 4.458 1.528 0.279 0.327 0.833 0.333 CB 1.351 Z: 8 6.791 1.583 0.484 0.701 0.857 0.571 CB 1.062 8 residues pruned to eliminate duplicates Z: 6 6.963 1.555 0.254 0.787 1.000 0.800 N 1.241 6 residues pruned to eliminate duplicates Z: 15 6.891 1.768 0.574 0.427 0.714 0.714 CB 1.000 15 residues pruned to eliminate duplicates Z: 25 12.115 1.677 0.616 0.374 0.917 0.542 CB 1.139 16 residues pruned to eliminate duplicates Z: 8 7.107 1.735 0.431 0.440 0.857 0.571 CB 1.342 8 residues pruned to eliminate duplicates Z: 21 10.146 1.619 0.596 0.383 0.900 0.600 CB 1.104 22 residues pruned to eliminate duplicates Z: 17 9.865 1.700 0.497 0.487 0.938 0.500 CB 1.048 18 residues pruned to eliminate duplicates Z: 18 7.830 1.755 0.536 0.367 0.765 0.353 CB 1.062 18 residues pruned to eliminate duplicates Z: 17 10.402 1.796 0.518 0.405 0.938 0.500 CB 1.125 17 residues pruned to eliminate duplicates Z: 10 6.508 1.730 0.601 0.444 0.778 0.667 CB 1.067 10 residues pruned to eliminate duplicates Z: 19 7.161 1.673 0.424 0.431 0.778 0.556 CB 0.979 19 residues pruned to eliminate duplicates Z: 12 7.884 1.663 0.798 0.361 0.818 0.455 CB 1.128 12 residues pruned to eliminate duplicates Z: 13 9.094 1.632 0.626 0.470 0.917 0.500 N 1.112 13 residues pruned to eliminate duplicates Z: 16 9.100 1.748 0.435 0.476 0.933 0.400 CB 1.029 16 residues pruned to eliminate duplicates Z: 11 8.653 1.742 0.622 0.413 0.900 0.500 CA 1.178 11 residues pruned to eliminate duplicates 385 residues left after pruning, divided into chains as follows: A: 15 B: 11 C: 33 D: 6 E: 46 F: 11 G: 27 H: 6 I: 50 J: 17 K: 100 L: 6 M: 18 N: 19 O: 20 CC for partial structure against native data = 34.95 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.449, Connect. = 0.748 for dens.mod. cycle 1 = 0.300, Contrast = 0.518, Connect. = 0.766 for dens.mod. cycle 2 = 0.300, Contrast = 0.601, Connect. = 0.784 for dens.mod. cycle 3 = 0.300, Contrast = 0.610, Connect. = 0.786 for dens.mod. cycle 4 = 0.300, Contrast = 0.618, Connect. = 0.787 for dens.mod. cycle 5 = 0.300, Contrast = 0.621, Connect. = 0.788 for dens.mod. cycle 6 = 0.300, Contrast = 0.624, Connect. = 0.790 for dens.mod. cycle 7 = 0.300, Contrast = 0.626, Connect. = 0.791 for dens.mod. cycle 8 = 0.300, Contrast = 0.627, Connect. = 0.792 for dens.mod. cycle 9 = 0.300, Contrast = 0.627, Connect. = 0.792 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1827 peaks > 0.5 sigma used to seed fragment search Space for about 647 unique residues taking solvent into account 497 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 23 24.012 1.966 0.624 0.854 0.955 0.591 CB 1.240 B: 23 26.865 1.943 0.793 0.849 0.909 0.636 CB 1.341 23 residues pruned to eliminate duplicates C: 21 27.287 2.045 0.885 0.928 0.850 0.650 CB 1.304 24 residues pruned to eliminate duplicates D: 13 23.619 2.005 0.668 0.873 1.000 0.917 CB 1.485 E: 24 25.758 1.897 0.781 0.829 0.913 0.739 CB 1.310 F: 22 32.558 1.996 1.157 0.867 0.905 0.476 CB 1.335 24 residues pruned to eliminate duplicates G: 21 15.685 1.819 0.523 0.413 0.950 0.550 CB 1.460 H: 24 34.516 1.983 0.896 0.876 1.000 0.652 CB 1.391 20 residues pruned to eliminate duplicates I: 15 8.532 1.840 0.572 0.389 0.786 0.643 CB 1.128 J: 48 30.013 1.971 0.621 0.576 0.894 0.596 CB 1.424 44 residues pruned to eliminate duplicates K: 22 27.625 1.971 0.888 0.847 0.952 0.429 CB 1.263 22 residues pruned to eliminate duplicates L: 14 8.727 1.804 0.424 0.406 0.769 0.462 CB 1.352 M: 26 28.156 1.916 0.764 0.904 0.920 0.720 CB 1.289 26 residues pruned to eliminate duplicates N: 49 31.116 1.996 0.663 0.602 0.875 0.479 CB 1.403 36 residues pruned to eliminate duplicates O: 22 27.231 1.956 0.803 0.865 0.905 0.524 CB 1.365 22 residues pruned to eliminate duplicates P: 6 7.524 1.569 0.687 0.854 1.000 0.800 CB 0.939 7 residues pruned to eliminate duplicates Q: 17 13.606 1.901 0.539 0.435 0.812 0.562 CB 1.530 17 residues pruned to eliminate duplicates R: 23 28.885 1.965 0.822 0.863 0.955 0.500 CB 1.322 23 residues pruned to eliminate duplicates S: 24 28.283 1.996 0.660 0.870 0.913 0.609 CB 1.423 24 residues pruned to eliminate duplicates T: 23 29.016 1.999 0.685 0.866 0.955 0.773 CB 1.409 23 residues pruned to eliminate duplicates U: 13 7.428 1.787 0.194 0.375 0.833 0.250 CB 1.377 V: 24 30.820 1.960 0.847 0.856 0.913 0.565 CB 1.434 24 residues pruned to eliminate duplicates W: 8 11.434 1.773 0.642 0.741 0.857 0.429 CA 1.396 8 residues pruned to eliminate duplicates X: 22 17.039 1.949 0.505 0.408 0.905 0.476 CB 1.542 22 residues pruned to eliminate duplicates Y: 8 7.782 1.676 0.525 0.444 1.000 0.714 CA 1.219 Z: 6 4.909 1.595 0.597 0.543 0.800 0.400 CB 1.032 Z: 32 24.399 1.931 0.612 0.515 0.935 0.710 CB 1.483 15 residues pruned to eliminate duplicates Z: 22 16.398 1.790 0.809 0.518 0.905 0.476 N 1.199 Z: 6 3.153 1.644 0.619 0.294 0.600 0.600 N 1.111 Z: 27 26.483 1.995 0.845 0.508 0.885 0.654 CA 1.583 22 residues pruned to eliminate duplicates Z: 50 30.973 1.953 0.556 0.586 0.918 0.633 CB 1.461 48 residues pruned to eliminate duplicates Z: 10 13.044 1.918 0.653 0.867 0.889 0.667 CB 1.129 10 residues pruned to eliminate duplicates Z: 17 25.088 1.930 0.866 0.637 1.000 0.812 CA 1.531 Z: 35 22.704 1.878 0.551 0.495 0.971 0.529 CB 1.385 34 residues pruned to eliminate duplicates Z: 21 17.648 1.887 0.232 0.857 0.900 0.800 CB 1.389 21 residues pruned to eliminate duplicates Z: 29 27.385 1.941 0.711 0.584 0.964 0.714 CA 1.490 27 residues pruned to eliminate duplicates Z: 24 29.380 1.962 0.643 0.862 0.957 0.739 CB 1.459 24 residues pruned to eliminate duplicates Z: 12 15.923 1.909 0.593 0.549 0.909 0.727 CB 1.656 12 residues pruned to eliminate duplicates Z: 18 24.988 1.862 0.972 0.622 1.000 0.647 CB 1.471 18 residues pruned to eliminate duplicates Z: 7 8.700 1.866 0.333 0.679 0.833 0.500 CB 1.453 7 residues pruned to eliminate duplicates Z: 6 2.394 1.618 -0.199 0.466 0.600 0.600 N 1.424 Z: 11 6.232 1.561 0.671 0.350 0.700 0.400 O 1.269 Z: 29 18.989 1.927 0.631 0.615 0.786 0.500 CB 1.303 13 residues pruned to eliminate duplicates Z: 7 10.253 1.667 0.896 0.702 1.000 1.000 CA 1.102 Z: 8 3.448 1.803 0.095 0.337 0.714 0.286 N 1.104 Z: 11 12.574 1.858 0.539 0.830 0.800 0.600 CB 1.307 11 residues pruned to eliminate duplicates Z: 16 20.241 1.846 0.790 0.822 0.933 0.533 CA 1.282 14 residues pruned to eliminate duplicates Z: 24 25.654 1.895 0.721 0.835 0.913 0.522 CB 1.345 24 residues pruned to eliminate duplicates Z: 18 10.389 2.016 0.599 0.449 0.765 0.412 CB 1.077 18 residues pruned to eliminate duplicates Z: 16 18.325 1.876 0.414 0.910 0.933 0.933 CA 1.355 Z: 23 23.961 2.000 0.612 0.849 0.909 0.818 CB 1.292 23 residues pruned to eliminate duplicates Z: 20 19.627 1.793 0.811 0.567 0.947 0.737 CA 1.372 18 residues pruned to eliminate duplicates Z: 22 29.948 1.960 0.848 0.837 0.952 0.667 CB 1.417 22 residues pruned to eliminate duplicates Z: 14 21.860 1.931 0.783 0.855 0.923 0.769 CB 1.408 14 residues pruned to eliminate duplicates Z: 21 21.081 1.719 0.492 0.873 1.000 0.850 CA 1.339 18 residues pruned to eliminate duplicates Z: 7 5.640 1.715 0.866 0.392 0.667 0.500 CB 1.210 Z: 16 21.871 1.871 0.826 0.830 0.867 0.533 CB 1.435 16 residues pruned to eliminate duplicates Z: 15 21.247 1.922 0.899 0.807 0.929 0.714 CB 1.282 15 residues pruned to eliminate duplicates Z: 16 21.992 1.828 0.919 0.841 0.933 0.800 CA 1.293 16 residues pruned to eliminate duplicates Z: 7 12.659 1.876 0.516 0.742 1.000 0.667 CB 1.463 7 residues pruned to eliminate duplicates Z: 9 9.233 1.760 0.599 0.582 1.000 0.875 CB 1.072 Z: 49 25.480 1.932 0.509 0.530 0.875 0.542 CB 1.399 31 residues pruned to eliminate duplicates Z: 24 23.689 1.964 0.529 0.839 0.957 0.696 CB 1.284 24 residues pruned to eliminate duplicates Z: 19 11.715 1.853 0.256 0.396 0.889 0.500 CB 1.489 19 residues pruned to eliminate duplicates Z: 28 29.538 1.996 0.883 0.572 0.926 0.630 CA 1.524 27 residues pruned to eliminate duplicates Z: 14 15.010 1.693 0.571 0.872 0.923 0.769 CB 1.236 Z: 28 27.465 1.994 0.892 0.529 0.889 0.630 CA 1.531 28 residues pruned to eliminate duplicates Z: 27 29.120 2.017 0.787 0.572 0.962 0.615 CA 1.538 27 residues pruned to eliminate duplicates Z: 10 4.384 1.691 0.354 0.314 0.556 0.333 N 1.411 8 residues pruned to eliminate duplicates Z: 14 15.505 1.696 0.521 0.853 0.846 0.769 CB 1.455 14 residues pruned to eliminate duplicates Z: 19 13.307 1.897 0.484 0.385 0.833 0.444 CB 1.511 20 residues pruned to eliminate duplicates Z: 31 27.479 1.968 0.776 0.542 0.867 0.667 CB 1.589 30 residues pruned to eliminate duplicates Z: 10 5.465 1.672 0.347 0.248 1.000 0.556 CB 1.082 Z: 23 27.847 1.973 0.835 0.845 0.864 0.636 CB 1.412 23 residues pruned to eliminate duplicates Z: 7 6.373 1.846 0.190 0.536 1.000 0.500 CB 1.143 Z: 10 7.008 1.628 0.373 0.440 1.000 0.556 CA 1.112 Z: 27 22.436 1.969 0.650 0.465 0.885 0.577 CA 1.586 27 residues pruned to eliminate duplicates Z: 20 11.244 1.832 0.717 0.421 0.789 0.474 CB 1.127 20 residues pruned to eliminate duplicates Z: 11 8.513 1.673 0.455 0.519 0.800 0.700 CA 1.356 Z: 22 28.079 1.854 0.786 0.891 1.000 0.905 CA 1.330 22 residues pruned to eliminate duplicates Z: 6 3.628 1.604 0.110 0.457 0.800 0.400 CB 1.190 Z: 17 23.015 1.825 0.650 0.889 1.000 0.812 CA 1.375 18 residues pruned to eliminate duplicates Z: 35 22.135 1.866 0.630 0.477 0.941 0.500 CB 1.357 35 residues pruned to eliminate duplicates Z: 14 20.000 1.890 0.696 0.831 0.923 0.923 CB 1.409 14 residues pruned to eliminate duplicates Z: 16 16.763 1.584 0.396 0.899 1.000 0.933 CB 1.399 14 residues pruned to eliminate duplicates Z: 11 10.330 1.895 0.321 0.464 0.900 0.300 CA 1.504 11 residues pruned to eliminate duplicates Z: 21 22.383 1.931 0.281 0.933 1.000 0.800 CB 1.412 21 residues pruned to eliminate duplicates Z: 39 20.840 1.869 0.468 0.413 0.921 0.579 CA 1.466 39 residues pruned to eliminate duplicates Z: 14 9.906 1.753 0.650 0.433 0.769 0.538 N 1.323 6 residues pruned to eliminate duplicates Z: 9 11.467 1.737 0.777 0.689 0.875 0.875 CB 1.262 9 residues pruned to eliminate duplicates Z: 13 10.084 1.939 0.330 0.394 0.917 0.583 CB 1.378 14 residues pruned to eliminate duplicates Z: 7 7.126 1.854 0.394 0.642 0.833 0.667 CB 1.183 Z: 18 21.484 1.901 0.795 0.613 0.941 0.765 CB 1.457 18 residues pruned to eliminate duplicates Z: 45 23.014 1.870 0.524 0.585 0.886 0.523 CB 1.266 78 residues pruned to eliminate duplicates Z: 12 16.247 1.769 0.771 0.884 0.909 0.727 CA 1.243 12 residues pruned to eliminate duplicates Z: 13 18.167 1.793 0.784 0.805 0.917 0.583 CB 1.370 13 residues pruned to eliminate duplicates Z: 11 5.408 1.856 0.523 0.403 0.700 0.500 CB 0.957 11 residues pruned to eliminate duplicates Z: 22 23.617 1.924 0.633 0.877 0.905 0.857 CB 1.316 22 residues pruned to eliminate duplicates Z: 18 18.489 1.920 0.530 0.525 0.941 0.647 CB 1.583 Z: 33 20.477 1.904 0.605 0.520 0.812 0.625 CB 1.430 33 residues pruned to eliminate duplicates Z: 15 14.665 1.602 0.585 0.824 0.857 0.643 CA 1.360 15 residues pruned to eliminate duplicates Z: 28 28.724 2.015 0.771 0.538 0.926 0.593 N 1.612 28 residues pruned to eliminate duplicates Z: 47 27.794 1.941 0.567 0.547 0.935 0.609 CB 1.376 47 residues pruned to eliminate duplicates Z: 30 21.289 1.897 0.669 0.429 0.897 0.655 N 1.499 30 residues pruned to eliminate duplicates Z: 19 18.664 1.888 0.687 0.551 0.944 0.667 CA 1.391 19 residues pruned to eliminate duplicates Z: 10 7.217 1.643 0.264 0.513 1.000 0.667 CB 1.144 9 residues pruned to eliminate duplicates Z: 9 4.376 1.485 0.316 0.430 0.875 0.750 CB 0.973 Z: 7 3.267 1.845 0.479 0.315 0.667 0.333 N 0.899 6 residues pruned to eliminate duplicates Z: 11 13.381 1.802 0.523 0.878 0.900 0.700 CB 1.244 11 residues pruned to eliminate duplicates Z: 77 34.218 1.927 0.629 0.528 0.908 0.526 CB 1.339 73 residues pruned to eliminate duplicates Z: 21 25.446 1.906 0.771 0.870 0.950 0.650 CB 1.295 21 residues pruned to eliminate duplicates Z: 10 8.835 1.662 0.748 0.407 0.889 0.444 CB 1.257 10 residues pruned to eliminate duplicates Z: 12 12.833 1.934 0.351 0.572 0.909 0.636 CB 1.520 12 residues pruned to eliminate duplicates Z: 12 16.304 1.754 0.552 0.915 1.000 0.818 CB 1.276 12 residues pruned to eliminate duplicates Z: 14 13.355 1.945 0.239 0.593 0.923 0.615 CB 1.523 14 residues pruned to eliminate duplicates Z: 7 4.506 1.838 0.441 0.686 0.833 0.667 CB 0.703 Z: 7 9.855 1.870 0.481 0.706 0.833 0.833 CB 1.446 7 residues pruned to eliminate duplicates Z: 20 18.221 1.805 0.718 0.607 0.895 0.579 CB 1.361 20 residues pruned to eliminate duplicates Z: 32 25.936 1.919 0.774 0.542 0.935 0.677 CB 1.404 32 residues pruned to eliminate duplicates Z: 11 9.005 1.715 0.667 0.476 0.900 0.600 CB 1.134 10 residues pruned to eliminate duplicates Z: 30 25.438 1.950 0.771 0.487 0.897 0.552 CB 1.546 30 residues pruned to eliminate duplicates Z: 34 23.747 1.939 0.507 0.472 1.000 0.545 CB 1.455 34 residues pruned to eliminate duplicates Z: 15 20.212 1.785 0.922 0.884 0.929 0.714 CA 1.225 15 residues pruned to eliminate duplicates Z: 18 14.672 1.957 0.648 0.408 0.824 0.353 CB 1.476 18 residues pruned to eliminate duplicates Z: 16 22.810 1.930 0.773 0.620 1.000 0.667 CA 1.537 16 residues pruned to eliminate duplicates Z: 39 27.480 1.897 0.687 0.652 0.842 0.553 CB 1.435 39 residues pruned to eliminate duplicates Z: 11 7.730 1.558 0.811 0.336 0.900 0.600 N 1.152 11 residues pruned to eliminate duplicates Z: 15 10.537 1.891 0.462 0.395 0.857 0.500 CB 1.328 14 residues pruned to eliminate duplicates Z: 18 25.232 1.865 0.695 0.914 1.000 0.882 CA 1.369 18 residues pruned to eliminate duplicates Z: 27 27.164 1.998 0.815 0.543 0.923 0.731 CA 1.526 27 residues pruned to eliminate duplicates Z: 27 26.248 1.962 0.735 0.586 0.923 0.654 CA 1.509 27 residues pruned to eliminate duplicates Z: 17 19.485 1.831 0.425 0.913 1.000 1.000 CA 1.321 17 residues pruned to eliminate duplicates Z: 21 19.740 2.027 0.566 0.677 0.900 0.850 CB 1.313 21 residues pruned to eliminate duplicates Z: 16 9.228 1.914 0.406 0.320 0.867 0.333 CB 1.246 14 residues pruned to eliminate duplicates Z: 18 25.016 1.807 0.703 0.914 1.000 0.882 CA 1.394 18 residues pruned to eliminate duplicates Z: 12 6.270 1.736 0.239 0.386 0.909 0.545 CB 1.091 12 residues pruned to eliminate duplicates Z: 6 5.198 1.405 0.546 0.610 1.000 0.600 CA 0.964 6 residues pruned to eliminate duplicates Z: 17 7.008 1.820 0.172 0.400 0.750 0.438 CB 1.216 17 residues pruned to eliminate duplicates Z: 43 22.579 1.748 0.606 0.465 0.976 0.476 CB 1.319 34 residues pruned to eliminate duplicates Z: 20 22.129 1.760 0.685 0.857 1.000 0.632 CA 1.262 24 residues pruned to eliminate duplicates Z: 13 8.624 1.861 0.239 0.523 0.833 0.417 CB 1.266 13 residues pruned to eliminate duplicates Z: 15 21.069 1.949 0.532 0.916 1.000 0.786 CB 1.332 15 residues pruned to eliminate duplicates Z: 15 18.092 1.684 0.581 0.893 1.000 0.857 CA 1.304 Z: 13 11.586 1.884 0.385 0.531 0.917 0.750 CB 1.357 16 residues pruned to eliminate duplicates Z: 15 5.122 1.572 0.166 0.426 0.786 0.500 CB 1.026 11 residues pruned to eliminate duplicates Z: 7 10.181 1.775 0.707 0.493 1.000 0.500 O 1.382 Z: 23 11.590 1.868 0.441 0.325 0.909 0.364 CB 1.223 18 residues pruned to eliminate duplicates Z: 46 31.916 1.999 0.602 0.595 0.933 0.600 CB 1.454 48 residues pruned to eliminate duplicates Z: 23 25.863 1.951 0.555 0.840 0.955 0.636 CB 1.421 23 residues pruned to eliminate duplicates Z: 6 4.662 1.655 0.871 0.878 1.000 1.000 CB 0.489 Z: 20 9.088 1.824 0.280 0.384 0.684 0.421 CA 1.477 20 residues pruned to eliminate duplicates Z: 28 30.143 1.990 0.808 0.625 0.926 0.667 CA 1.548 28 residues pruned to eliminate duplicates 7 1.635 1.492 0.308 0.193 0.500 0.333 N 0.987 ? Z: 11 6.640 1.877 0.460 0.415 0.700 0.600 CB 1.196 6 residues pruned to eliminate duplicates Z: 14 14.406 1.887 0.540 0.403 0.923 0.538 CB 1.650 15 residues pruned to eliminate duplicates Z: 9 8.426 1.595 0.617 0.587 0.875 0.500 O 1.214 12 residues pruned to eliminate duplicates Z: 22 12.045 1.699 0.838 0.375 0.762 0.667 N 1.262 22 residues pruned to eliminate duplicates Z: 13 8.902 1.676 0.501 0.481 0.750 0.500 CA 1.389 13 residues pruned to eliminate duplicates Z: 14 9.939 1.800 0.386 0.476 0.846 0.462 CB 1.338 14 residues pruned to eliminate duplicates Z: 6 7.256 1.680 0.728 0.524 0.800 0.400 CB 1.364 Z: 35 21.422 1.888 0.656 0.452 0.882 0.559 CB 1.398 35 residues pruned to eliminate duplicates Z: 19 30.900 2.028 1.005 0.898 0.944 0.611 CB 1.358 19 residues pruned to eliminate duplicates Z: 13 11.017 1.866 0.284 0.472 1.000 0.667 CB 1.366 16 residues pruned to eliminate duplicates Z: 13 10.877 1.697 0.646 0.543 0.917 0.500 CA 1.176 Z: 37 26.147 1.971 0.586 0.608 0.917 0.639 CB 1.373 37 residues pruned to eliminate duplicates Z: 8 4.128 1.765 0.292 0.517 0.714 0.714 CB 0.942 8 residues pruned to eliminate duplicates Z: 6 4.841 1.803 0.915 0.859 1.000 1.000 CB 0.461 Z: 19 19.857 1.952 0.835 0.498 0.889 0.722 CA 1.473 19 residues pruned to eliminate duplicates Z: 20 16.990 1.737 0.671 0.548 0.947 0.737 CA 1.353 20 residues pruned to eliminate duplicates Z: 15 8.332 1.733 0.514 0.396 0.786 0.500 CA 1.206 15 residues pruned to eliminate duplicates Z: 9 8.833 1.776 0.199 0.779 0.875 0.500 N 1.311 9 residues pruned to eliminate duplicates Z: 14 16.785 1.683 0.712 0.855 0.923 0.538 CB 1.292 15 residues pruned to eliminate duplicates Z: 17 19.132 1.911 0.608 0.603 0.938 0.750 CB 1.504 17 residues pruned to eliminate duplicates Z: 11 8.984 1.675 0.715 0.875 0.700 0.700 CB 1.028 11 residues pruned to eliminate duplicates Z: 9 4.196 1.521 0.438 0.331 0.625 0.250 CB 1.307 Z: 8 15.873 1.892 1.356 0.765 0.857 0.714 CB 1.241 8 residues pruned to eliminate duplicates Z: 15 7.656 1.730 0.449 0.452 0.714 0.429 N 1.201 15 residues pruned to eliminate duplicates Z: 13 15.405 1.784 0.919 0.647 0.917 0.667 CA 1.235 14 residues pruned to eliminate duplicates Z: 21 26.214 1.962 0.561 0.913 1.000 0.850 CB 1.355 21 residues pruned to eliminate duplicates Z: 34 25.212 1.885 0.675 0.509 0.939 0.576 CB 1.467 34 residues pruned to eliminate duplicates Z: 44 26.320 1.934 0.588 0.531 0.884 0.535 CB 1.435 44 residues pruned to eliminate duplicates Z: 17 21.858 1.780 0.829 0.912 0.938 0.562 CA 1.268 17 residues pruned to eliminate duplicates Z: 80 37.798 1.932 0.649 0.544 0.937 0.532 CB 1.365 80 residues pruned to eliminate duplicates Z: 12 20.471 1.777 0.793 0.906 1.000 1.000 CB 1.378 14 residues pruned to eliminate duplicates Z: 7 2.763 1.455 0.270 0.249 0.833 0.500 N 0.978 Z: 20 22.493 1.791 0.734 0.856 0.895 0.684 CA 1.370 20 residues pruned to eliminate duplicates Z: 8 3.467 1.513 0.535 0.250 0.571 0.286 O 1.316 Z: 6 5.469 1.697 -0.012 0.783 1.000 1.000 CB 1.137 Z: 26 8.730 1.738 0.677 0.288 0.800 0.440 CB 0.950 15 residues pruned to eliminate duplicates Z: 8 5.198 1.540 0.522 0.452 0.714 0.429 O 1.232 8 residues pruned to eliminate duplicates Z: 21 21.359 1.966 0.579 0.870 0.950 0.850 CB 1.182 21 residues pruned to eliminate duplicates Z: 19 18.187 1.934 0.679 0.541 0.889 0.667 CB 1.427 19 residues pruned to eliminate duplicates Z: 7 7.175 1.840 0.133 0.773 0.833 0.833 CB 1.324 7 residues pruned to eliminate duplicates Z: 6 5.358 1.448 0.372 0.851 0.800 0.800 CB 1.116 6 residues pruned to eliminate duplicates Z: 16 7.743 1.706 0.486 0.490 0.800 0.467 CB 0.995 17 residues pruned to eliminate duplicates Z: 13 5.088 1.705 0.342 0.406 0.667 0.250 CB 1.063 13 residues pruned to eliminate duplicates Z: 20 24.751 2.030 0.440 0.915 1.000 0.895 CB 1.372 20 residues pruned to eliminate duplicates Z: 34 27.315 1.914 0.790 0.563 0.939 0.788 CB 1.390 34 residues pruned to eliminate duplicates Z: 8 7.060 1.662 0.511 0.451 0.857 0.714 CA 1.303 8 residues pruned to eliminate duplicates Z: 8 10.431 1.706 0.316 0.744 1.000 0.571 N 1.411 8 residues pruned to eliminate duplicates Z: 6 3.803 1.557 0.344 0.472 0.800 0.800 CB 1.045 Z: 7 4.145 1.734 0.404 0.227 0.833 0.500 CB 1.148 Z: 16 23.092 1.904 0.882 0.779 0.867 0.667 CA 1.501 16 residues pruned to eliminate duplicates Z: 26 14.886 1.836 0.654 0.386 0.760 0.520 CB 1.456 26 residues pruned to eliminate duplicates Z: 18 25.680 1.892 0.648 0.933 1.000 0.706 CA 1.394 18 residues pruned to eliminate duplicates Z: 6 2.487 1.561 0.158 0.384 1.000 0.400 CB 0.696 Z: 11 19.814 2.044 0.658 0.878 1.000 0.700 CB 1.342 11 residues pruned to eliminate duplicates Z: 9 3.949 1.630 0.602 0.350 0.625 0.625 N 1.007 Z: 15 14.188 1.656 0.419 0.837 0.929 0.857 CB 1.300 15 residues pruned to eliminate duplicates Z: 21 31.020 1.985 1.027 0.916 0.950 0.600 CB 1.281 21 residues pruned to eliminate duplicates Z: 13 12.924 1.817 0.442 0.526 0.917 0.500 CB 1.514 13 residues pruned to eliminate duplicates Z: 26 23.076 1.950 0.617 0.673 0.920 0.560 CB 1.356 26 residues pruned to eliminate duplicates Z: 13 6.966 1.663 0.831 0.377 0.667 0.500 CB 1.130 13 residues pruned to eliminate duplicates Z: 6 3.995 1.329 0.852 0.454 0.800 0.400 CA 0.951 6 residues pruned to eliminate duplicates Z: 15 13.497 1.610 0.605 0.830 1.000 0.857 CA 1.050 15 residues pruned to eliminate duplicates Z: 9 2.105 1.466 0.382 0.180 0.625 0.250 CB 0.864 Z: 7 4.427 1.849 0.211 0.285 0.833 0.500 CB 1.233 7 residues pruned to eliminate duplicates Z: 15 7.651 1.781 0.442 0.333 0.643 0.571 N 1.487 15 residues pruned to eliminate duplicates Z: 7 11.995 1.897 0.558 0.730 1.000 0.500 CB 1.347 7 residues pruned to eliminate duplicates Z: 41 20.402 1.792 0.569 0.516 0.925 0.625 CB 1.221 57 residues pruned to eliminate duplicates Z: 45 25.782 1.990 0.504 0.521 0.864 0.523 CB 1.473 45 residues pruned to eliminate duplicates Z: 16 19.660 1.973 0.647 0.600 0.933 0.467 CA 1.521 16 residues pruned to eliminate duplicates Z: 21 27.926 1.928 0.606 0.877 1.000 0.850 CA 1.465 21 residues pruned to eliminate duplicates Z: 43 27.582 1.983 0.650 0.574 0.857 0.524 CB 1.413 43 residues pruned to eliminate duplicates Z: 14 17.450 1.671 0.521 0.912 1.000 0.923 CB 1.348 12 residues pruned to eliminate duplicates Z: 90 35.231 1.903 0.608 0.495 0.899 0.551 CB 1.364 90 residues pruned to eliminate duplicates Z: 7 3.395 1.333 0.430 0.419 0.833 0.500 O 0.949 Z: 20 17.985 1.857 0.621 0.399 0.947 0.474 CB 1.610 20 residues pruned to eliminate duplicates Z: 12 7.251 1.731 0.435 0.444 0.727 0.455 CB 1.282 12 residues pruned to eliminate duplicates Z: 6 7.438 1.610 0.483 0.635 1.000 0.800 O 1.227 Z: 9 8.602 1.839 0.285 0.493 1.000 0.625 CB 1.297 9 residues pruned to eliminate duplicates Z: 32 28.339 1.929 1.043 0.655 0.903 0.613 CB 1.239 38 residues pruned to eliminate duplicates Z: 7 2.752 1.604 0.115 0.373 0.833 0.667 CB 0.863 Z: 18 12.630 1.995 0.675 0.482 0.824 0.412 CB 1.133 18 residues pruned to eliminate duplicates Z: 7 4.833 1.650 0.714 0.481 0.833 0.833 CB 0.853 Z: 9 6.066 1.725 0.532 0.339 0.750 0.375 CB 1.290 6 1.712 1.584 0.698 0.816 1.000 0.600 CB 0.216 ? Z: 14 16.656 1.722 0.634 0.896 0.923 0.769 CA 1.274 14 residues pruned to eliminate duplicates Z: 48 30.691 1.937 0.707 0.547 0.894 0.574 CB 1.447 48 residues pruned to eliminate duplicates Z: 21 14.775 1.859 0.490 0.534 0.900 0.550 CB 1.282 21 residues pruned to eliminate duplicates Z: 14 25.800 1.956 0.943 0.899 0.923 0.846 CB 1.458 14 residues pruned to eliminate duplicates Z: 10 2.552 1.532 0.363 0.525 0.889 0.556 CB 0.447 7 residues pruned to eliminate duplicates Z: 22 8.877 1.852 0.379 0.284 0.905 0.381 CB 1.070 22 residues pruned to eliminate duplicates 6 1.805 1.509 0.153 0.296 1.000 0.600 CB 0.583 ? Z: 12 6.458 1.851 0.293 0.319 0.727 0.455 CA 1.366 12 residues pruned to eliminate duplicates Z: 8 3.679 1.598 0.284 0.553 0.714 0.571 CB 0.901 Z: 14 11.130 1.887 0.421 0.420 0.769 0.538 CB 1.627 14 residues pruned to eliminate duplicates Z: 9 2.928 1.482 0.204 0.344 0.625 0.375 C 1.099 Z: 7 2.264 1.342 0.206 0.358 0.667 0.333 C 0.998 Z: 18 29.340 1.856 0.885 0.919 1.000 0.529 CA 1.434 19 residues pruned to eliminate duplicates Z: 11 7.761 1.577 0.639 0.633 0.800 0.500 CB 1.048 11 residues pruned to eliminate duplicates Z: 10 6.533 1.558 0.503 0.415 0.889 0.444 CB 1.144 7 residues pruned to eliminate duplicates Z: 18 19.619 1.918 0.523 0.607 0.941 0.647 CB 1.563 28 residues pruned to eliminate duplicates Z: 9 10.673 1.742 0.526 0.767 0.875 0.375 CA 1.281 8 residues pruned to eliminate duplicates Z: 8 2.489 1.397 0.400 0.381 0.714 0.286 CB 0.764 8 residues pruned to eliminate duplicates Z: 21 25.884 1.942 0.589 0.906 0.950 0.900 CB 1.404 21 residues pruned to eliminate duplicates Z: 8 3.409 1.550 0.199 0.362 1.000 0.429 CB 0.805 Z: 9 2.606 1.456 0.526 0.354 0.500 0.500 CB 0.972 Z: 24 26.797 1.967 0.638 0.856 0.957 0.696 CB 1.337 24 residues pruned to eliminate duplicates Z: 14 17.000 1.689 0.496 0.909 1.000 0.923 CB 1.324 14 residues pruned to eliminate duplicates Z: 7 4.647 1.195 1.006 0.680 0.667 0.667 N 1.006 Z: 6 2.664 1.494 0.231 0.353 0.800 0.400 N 0.949 Z: 8 5.656 1.818 0.311 0.484 0.857 0.571 CB 1.063 8 residues pruned to eliminate duplicates Z: 15 9.935 1.689 0.440 0.449 1.000 0.643 CB 1.151 15 residues pruned to eliminate duplicates Z: 15 5.312 1.661 0.401 0.210 0.786 0.429 CB 1.094 14 residues pruned to eliminate duplicates 7 1.466 1.435 -0.114 0.370 0.833 0.333 CB 0.649 ? Z: 15 7.255 1.837 0.022 0.380 0.929 0.286 CB 1.265 16 residues pruned to eliminate duplicates Z: 6 2.909 1.669 0.083 0.491 1.000 0.400 CB 0.727 Z: 24 26.858 1.969 0.725 0.649 1.000 0.609 CA 1.435 24 residues pruned to eliminate duplicates Z: 17 9.876 1.655 0.536 0.437 0.812 0.500 CB 1.277 17 residues pruned to eliminate duplicates 6 0.929 1.239 0.323 0.110 0.600 0.400 N 0.692 ? Z: 10 12.730 1.637 0.566 0.782 0.889 0.778 N 1.453 10 residues pruned to eliminate duplicates Z: 9 10.510 1.833 0.489 0.628 0.875 0.875 CB 1.379 9 residues pruned to eliminate duplicates Z: 19 12.311 1.704 0.475 0.556 0.889 0.444 CB 1.229 17 residues pruned to eliminate duplicates Z: 18 19.729 1.883 0.648 0.602 1.000 0.529 CB 1.399 18 residues pruned to eliminate duplicates Z: 28 20.951 1.797 0.737 0.559 0.889 0.519 CB 1.372 28 residues pruned to eliminate duplicates Z: 9 3.745 1.678 0.213 0.346 0.750 0.500 CB 1.026 Z: 7 2.423 1.445 0.213 0.336 1.000 0.167 CB 0.675 Z: 12 13.164 1.692 0.720 0.884 0.909 0.636 CB 1.084 12 residues pruned to eliminate duplicates Z: 11 3.479 1.441 0.244 0.389 0.700 0.400 CB 0.986 Z: 8 4.827 1.448 0.480 0.468 0.857 0.571 CB 1.026 8 residues pruned to eliminate duplicates Z: 9 11.340 1.739 0.483 0.797 0.875 0.375 CA 1.370 11 residues pruned to eliminate duplicates Z: 16 8.829 1.471 0.430 0.490 0.867 0.467 N 1.263 25 residues pruned to eliminate duplicates Z: 7 3.362 1.524 0.099 0.555 0.667 0.667 CB 1.166 Z: 8 2.150 1.258 0.099 0.282 0.714 0.429 C 1.053 8 residues pruned to eliminate duplicates Z: 18 7.124 1.773 0.452 0.298 0.824 0.176 CB 1.021 18 residues pruned to eliminate duplicates Z: 6 2.353 1.524 0.637 0.227 0.600 0.200 CB 0.967 Z: 6 4.736 1.740 0.148 0.584 0.800 0.600 CB 1.222 6 residues pruned to eliminate duplicates Z: 19 21.112 1.979 0.669 0.895 0.944 0.944 CB 1.144 19 residues pruned to eliminate duplicates 6 1.569 1.251 0.162 0.476 0.600 0.600 N 0.824 ? Z: 13 16.840 1.582 0.635 0.879 1.000 0.917 CB 1.363 13 residues pruned to eliminate duplicates Z: 7 4.762 1.544 0.453 0.495 0.833 0.333 CA 1.045 Z: 6 2.506 1.513 0.378 0.134 0.800 0.400 CB 1.060 Z: 6 3.883 1.432 0.645 0.470 0.600 0.600 O 1.266 Z: 39 17.445 1.839 0.415 0.540 0.816 0.474 CB 1.281 39 residues pruned to eliminate duplicates Z: 13 6.810 1.701 0.464 0.433 0.833 0.667 CB 1.016 13 residues pruned to eliminate duplicates Z: 10 5.231 1.511 0.719 0.388 0.667 0.556 CB 1.134 Z: 20 6.449 1.614 0.349 0.239 0.737 0.474 CB 1.248 20 residues pruned to eliminate duplicates Z: 24 6.745 1.556 0.389 0.308 0.870 0.348 CB 0.926 26 residues pruned to eliminate duplicates Z: 7 7.629 1.659 0.401 0.583 1.000 0.667 N 1.237 6 residues pruned to eliminate duplicates Z: 35 27.963 1.980 0.669 0.628 0.912 0.735 CB 1.410 35 residues pruned to eliminate duplicates Z: 8 5.557 1.540 0.233 0.558 0.857 0.857 N 1.219 Using tripeptides from previous cycle as seeds Z: 14 18.091 1.722 0.747 0.861 0.923 0.538 CB 1.328 14 residues pruned to eliminate duplicates Z: 17 15.205 1.629 0.561 0.812 0.938 0.688 CB 1.215 17 residues pruned to eliminate duplicates Z: 16 16.880 1.655 0.558 0.805 0.933 0.667 CB 1.388 16 residues pruned to eliminate duplicates Z: 14 18.087 1.704 0.507 0.907 1.000 0.769 CB 1.389 14 residues pruned to eliminate duplicates Z: 14 15.759 1.712 0.406 0.881 0.923 0.692 CB 1.425 14 residues pruned to eliminate duplicates Z: 14 16.344 1.703 0.600 0.865 0.923 0.846 CB 1.321 14 residues pruned to eliminate duplicates Z: 12 18.058 1.772 0.557 0.898 0.909 0.818 CA 1.553 12 residues pruned to eliminate duplicates Z: 15 16.001 1.678 0.739 0.850 0.857 0.643 CB 1.266 15 residues pruned to eliminate duplicates Z: 15 15.923 1.691 0.713 0.794 0.857 0.643 CB 1.325 15 residues pruned to eliminate duplicates Z: 15 19.415 1.670 0.675 0.851 1.000 0.857 CB 1.373 15 residues pruned to eliminate duplicates Z: 12 20.937 1.788 0.760 0.896 1.000 0.727 CB 1.437 12 residues pruned to eliminate duplicates Z: 15 19.626 1.703 0.569 0.910 1.000 0.857 CB 1.392 15 residues pruned to eliminate duplicates Z: 13 21.693 1.738 0.762 0.910 1.000 0.833 CB 1.450 13 residues pruned to eliminate duplicates Z: 11 11.127 1.765 0.507 0.587 1.000 0.600 CB 1.217 10 residues pruned to eliminate duplicates Z: 6 5.123 1.223 1.207 0.454 1.000 0.800 CB 0.890 6 residues pruned to eliminate duplicates Z: 11 10.302 1.744 0.967 0.427 0.900 0.700 CA 1.139 11 residues pruned to eliminate duplicates Z: 11 10.700 1.765 0.709 0.580 0.900 0.800 CA 1.155 11 residues pruned to eliminate duplicates Z: 9 10.971 1.782 0.640 0.402 1.000 0.750 N 1.471 9 residues pruned to eliminate duplicates Z: 14 11.493 1.913 0.651 0.334 0.769 0.538 CB 1.573 14 residues pruned to eliminate duplicates Z: 15 10.917 1.907 0.678 0.271 0.786 0.429 CB 1.506 15 residues pruned to eliminate duplicates Z: 39 24.511 1.901 0.686 0.400 0.895 0.605 CA 1.541 39 residues pruned to eliminate duplicates Z: 32 23.120 1.830 0.655 0.528 0.935 0.613 CA 1.426 35 residues pruned to eliminate duplicates Z: 6 4.032 1.488 0.012 0.434 1.000 0.400 N 1.281 6 residues pruned to eliminate duplicates Z: 14 10.088 1.901 0.542 0.314 0.769 0.615 CB 1.524 14 residues pruned to eliminate duplicates Z: 15 9.049 1.878 0.441 0.274 0.786 0.500 CB 1.469 15 residues pruned to eliminate duplicates Z: 38 21.925 1.812 0.440 0.549 0.892 0.568 CB 1.476 35 residues pruned to eliminate duplicates Z: 20 20.689 1.824 0.401 0.863 1.000 0.737 CA 1.362 20 residues pruned to eliminate duplicates Z: 20 22.073 1.824 0.611 0.804 0.947 0.737 CA 1.395 20 residues pruned to eliminate duplicates Z: 18 20.178 1.828 0.503 0.807 0.941 0.765 CB 1.448 18 residues pruned to eliminate duplicates Z: 21 23.454 1.829 0.630 0.800 1.000 0.800 CA 1.352 21 residues pruned to eliminate duplicates Z: 60 35.496 1.892 0.711 0.556 0.898 0.644 CB 1.505 64 residues pruned to eliminate duplicates Z: 17 26.909 1.914 0.804 0.894 1.000 0.812 CA 1.398 17 residues pruned to eliminate duplicates Z: 15 19.950 1.884 0.758 0.890 0.929 0.857 CA 1.247 15 residues pruned to eliminate duplicates Z: 21 20.368 1.853 0.642 0.729 0.900 0.800 CA 1.353 21 residues pruned to eliminate duplicates Z: 22 20.557 1.819 0.445 0.758 1.000 0.857 CA 1.356 22 residues pruned to eliminate duplicates Z: 19 22.180 1.819 0.654 0.780 0.944 0.778 CA 1.436 19 residues pruned to eliminate duplicates Z: 20 21.335 1.848 0.654 0.739 0.947 0.789 CA 1.363 20 residues pruned to eliminate duplicates Z: 20 24.429 1.855 0.777 0.758 0.947 0.789 CB 1.426 20 residues pruned to eliminate duplicates Z: 20 26.045 1.873 0.722 0.764 1.000 0.895 CA 1.465 20 residues pruned to eliminate duplicates Z: 20 22.382 1.836 0.674 0.732 0.947 0.842 CB 1.432 20 residues pruned to eliminate duplicates Z: 33 24.317 1.834 0.614 0.566 0.938 0.688 CB 1.453 33 residues pruned to eliminate duplicates Z: 21 19.512 1.835 0.611 0.731 0.900 0.700 CB 1.332 21 residues pruned to eliminate duplicates Z: 20 24.199 1.861 0.866 0.756 0.947 0.789 CB 1.344 20 residues pruned to eliminate duplicates Z: 21 20.209 1.850 0.682 0.707 0.900 0.750 CA 1.336 21 residues pruned to eliminate duplicates Z: 24 12.936 1.756 0.604 0.338 0.870 0.565 CB 1.313 31 residues pruned to eliminate duplicates Z: 8 3.953 1.514 0.414 0.446 0.857 0.571 N 0.861 Z: 9 3.392 1.336 0.452 0.266 0.750 0.500 N 1.076 9 residues pruned to eliminate duplicates Z: 27 21.056 1.994 0.478 0.634 0.885 0.692 CB 1.396 27 residues pruned to eliminate duplicates Z: 6 5.792 1.600 0.980 0.389 1.000 0.800 CA 0.920 6 residues pruned to eliminate duplicates Z: 29 24.199 2.013 0.627 0.645 0.893 0.679 CB 1.366 29 residues pruned to eliminate duplicates Z: 28 24.677 1.979 0.720 0.665 0.889 0.704 CB 1.348 28 residues pruned to eliminate duplicates Z: 27 25.050 2.022 0.681 0.640 0.885 0.615 CB 1.433 27 residues pruned to eliminate duplicates Z: 27 23.270 2.023 0.579 0.631 0.885 0.615 CB 1.428 27 residues pruned to eliminate duplicates Z: 16 21.524 1.941 0.823 0.739 0.933 0.733 CA 1.359 16 residues pruned to eliminate duplicates Z: 17 20.252 2.040 0.809 0.701 0.875 0.688 CB 1.306 17 residues pruned to eliminate duplicates Z: 15 18.713 1.984 0.756 0.678 0.857 0.714 CB 1.422 15 residues pruned to eliminate duplicates Z: 27 25.212 2.025 0.626 0.667 0.923 0.538 CB 1.394 27 residues pruned to eliminate duplicates Z: 17 21.610 1.859 0.850 0.786 0.938 0.750 CB 1.302 17 residues pruned to eliminate duplicates Z: 14 20.237 2.048 0.855 0.697 0.923 0.923 CB 1.338 14 residues pruned to eliminate duplicates Z: 35 21.752 1.923 0.656 0.559 0.882 0.529 CB 1.253 35 residues pruned to eliminate duplicates Z: 26 20.739 1.950 0.634 0.653 0.840 0.520 CB 1.345 26 residues pruned to eliminate duplicates Z: 31 25.468 1.987 0.717 0.629 0.867 0.667 CB 1.393 31 residues pruned to eliminate duplicates Z: 15 22.519 1.865 0.950 0.869 1.000 0.786 CA 1.209 15 residues pruned to eliminate duplicates Z: 33 23.660 1.863 0.766 0.628 0.906 0.531 CB 1.244 30 residues pruned to eliminate duplicates Z: 15 23.433 1.967 0.941 0.813 0.929 0.571 CA 1.345 15 residues pruned to eliminate duplicates Z: 35 20.417 1.835 0.688 0.453 0.853 0.500 CB 1.390 35 residues pruned to eliminate duplicates Z: 48 26.485 1.938 0.511 0.554 0.894 0.574 CB 1.400 48 residues pruned to eliminate duplicates Z: 47 30.864 1.981 0.675 0.546 0.891 0.478 CB 1.471 47 residues pruned to eliminate duplicates Z: 46 34.914 2.003 0.631 0.565 0.978 0.600 CB 1.530 49 residues pruned to eliminate duplicates Z: 7 5.335 1.520 0.434 0.462 1.000 0.333 CA 1.039 7 residues pruned to eliminate duplicates Z: 49 29.041 1.940 0.661 0.525 0.896 0.521 CB 1.417 49 residues pruned to eliminate duplicates Z: 66 37.392 1.924 0.748 0.534 0.892 0.615 CB 1.495 73 residues pruned to eliminate duplicates Z: 6 5.146 1.543 0.721 0.308 1.000 0.600 CA 1.073 6 residues pruned to eliminate duplicates Z: 13 10.793 1.954 0.575 0.352 0.833 0.333 CB 1.426 13 residues pruned to eliminate duplicates Z: 48 31.523 1.954 0.732 0.565 0.894 0.574 CB 1.427 48 residues pruned to eliminate duplicates Z: 48 30.962 1.949 0.683 0.547 0.915 0.574 CB 1.437 48 residues pruned to eliminate duplicates Z: 17 12.894 1.942 0.493 0.501 0.812 0.500 CB 1.367 17 residues pruned to eliminate duplicates Z: 14 12.907 1.812 0.739 0.470 0.846 0.538 CB 1.385 14 residues pruned to eliminate duplicates Z: 26 14.758 1.790 0.436 0.417 0.920 0.520 CB 1.361 26 residues pruned to eliminate duplicates Z: 46 25.085 1.909 0.725 0.477 0.867 0.533 CB 1.341 46 residues pruned to eliminate duplicates Z: 46 33.361 2.001 0.633 0.574 0.956 0.556 CB 1.483 46 residues pruned to eliminate duplicates Z: 48 29.924 1.951 0.670 0.542 0.915 0.468 CB 1.406 48 residues pruned to eliminate duplicates Z: 23 18.065 1.839 0.757 0.531 0.864 0.500 CB 1.339 20 residues pruned to eliminate duplicates Z: 6 4.598 1.511 0.916 0.300 0.800 0.600 CA 1.110 6 residues pruned to eliminate duplicates Z: 13 11.215 1.807 0.953 0.549 0.750 0.500 CB 1.166 13 residues pruned to eliminate duplicates Z: 14 13.535 1.765 0.898 0.492 0.846 0.538 N 1.335 12 residues pruned to eliminate duplicates 7 1.364 1.107 0.559 0.396 0.500 0.333 N 0.721 ? Z: 7 3.750 1.367 0.861 0.359 0.833 0.500 N 0.841 7 residues pruned to eliminate duplicates Z: 28 16.528 1.752 0.753 0.415 0.889 0.407 CB 1.273 23 residues pruned to eliminate duplicates Z: 6 3.214 1.624 0.203 0.239 0.800 0.400 CB 1.245 6 residues pruned to eliminate duplicates Z: 29 29.849 1.987 0.827 0.580 0.929 0.714 CB 1.549 58 residues pruned to eliminate duplicates Z: 27 33.594 2.040 0.957 0.600 0.962 0.731 CA 1.560 27 residues pruned to eliminate duplicates Z: 29 29.737 2.003 0.845 0.548 0.893 0.571 N 1.625 29 residues pruned to eliminate duplicates Z: 28 30.484 2.010 0.867 0.594 0.926 0.667 CA 1.543 28 residues pruned to eliminate duplicates Z: 28 29.222 2.008 0.786 0.541 0.963 0.593 CB 1.564 28 residues pruned to eliminate duplicates Z: 31 24.991 1.970 0.811 0.487 0.867 0.500 CA 1.495 31 residues pruned to eliminate duplicates Z: 28 27.788 2.002 0.885 0.515 0.889 0.556 N 1.571 28 residues pruned to eliminate duplicates Z: 30 30.418 1.967 0.794 0.547 0.966 0.690 CA 1.583 30 residues pruned to eliminate duplicates Z: 27 31.419 2.045 0.907 0.554 0.962 0.615 CA 1.559 27 residues pruned to eliminate duplicates Z: 29 29.875 1.986 0.913 0.546 0.893 0.607 CA 1.591 29 residues pruned to eliminate duplicates Z: 32 25.280 1.985 0.869 0.482 0.839 0.548 CB 1.486 32 residues pruned to eliminate duplicates Z: 29 29.986 1.990 0.936 0.550 0.893 0.643 CA 1.568 29 residues pruned to eliminate duplicates Z: 28 27.217 2.009 0.723 0.556 0.889 0.667 CA 1.612 28 residues pruned to eliminate duplicates Z: 27 29.959 2.009 0.792 0.584 0.962 0.615 CA 1.566 27 residues pruned to eliminate duplicates Z: 28 25.918 2.000 0.707 0.544 0.889 0.593 N 1.575 28 residues pruned to eliminate duplicates Z: 29 24.197 1.972 0.804 0.474 0.857 0.536 CB 1.540 29 residues pruned to eliminate duplicates Z: 28 25.766 1.981 0.796 0.491 0.926 0.704 CA 1.518 28 residues pruned to eliminate duplicates Z: 19 17.103 1.916 0.977 0.416 0.778 0.500 CA 1.493 19 residues pruned to eliminate duplicates Z: 32 18.711 1.902 0.887 0.308 0.806 0.419 CB 1.436 32 residues pruned to eliminate duplicates Z: 16 16.132 1.905 0.912 0.453 0.867 0.333 CA 1.385 16 residues pruned to eliminate duplicates Z: 29 22.765 1.938 0.779 0.393 0.929 0.464 CA 1.504 29 residues pruned to eliminate duplicates Z: 20 13.500 1.861 0.942 0.368 0.684 0.474 CA 1.443 20 residues pruned to eliminate duplicates Z: 29 30.051 2.000 0.836 0.529 0.964 0.750 CA 1.558 29 residues pruned to eliminate duplicates Z: 18 17.506 1.888 0.909 0.402 0.882 0.529 N 1.480 18 residues pruned to eliminate duplicates Z: 8 3.626 1.618 0.248 0.315 1.000 0.857 CB 0.833 7 residues pruned to eliminate duplicates Z: 9 11.401 1.872 0.501 0.657 0.875 0.375 CB 1.416 9 residues pruned to eliminate duplicates Z: 49 27.984 1.941 0.575 0.537 0.917 0.583 CB 1.390 61 residues pruned to eliminate duplicates Z: 7 11.903 1.938 0.546 0.764 0.833 0.333 CA 1.541 7 residues pruned to eliminate duplicates Z: 13 6.324 1.636 0.235 0.352 0.750 0.250 N 1.414 13 residues pruned to eliminate duplicates Z: 16 7.192 1.707 0.188 0.449 0.800 0.333 CB 1.206 16 residues pruned to eliminate duplicates Z: 42 29.102 1.968 0.540 0.668 0.927 0.585 CB 1.386 42 residues pruned to eliminate duplicates Z: 36 23.433 1.896 0.550 0.545 0.857 0.514 CB 1.504 36 residues pruned to eliminate duplicates Z: 39 34.518 1.997 0.671 0.674 0.974 0.605 CB 1.468 39 residues pruned to eliminate duplicates Z: 23 27.243 1.895 0.537 0.825 0.955 0.773 CB 1.577 23 residues pruned to eliminate duplicates Z: 48 29.620 1.996 0.486 0.613 0.936 0.638 CB 1.398 48 residues pruned to eliminate duplicates Z: 42 29.575 1.963 0.466 0.667 0.951 0.561 CB 1.447 42 residues pruned to eliminate duplicates Z: 49 31.322 2.007 0.495 0.612 0.917 0.625 CB 1.478 49 residues pruned to eliminate duplicates Z: 50 27.849 1.989 0.401 0.595 0.939 0.571 CB 1.390 50 residues pruned to eliminate duplicates Z: 47 29.434 1.946 0.594 0.627 0.913 0.543 CB 1.360 47 residues pruned to eliminate duplicates Z: 51 32.137 1.967 0.589 0.617 0.920 0.480 CB 1.415 51 residues pruned to eliminate duplicates Z: 36 23.959 1.983 0.588 0.594 0.857 0.571 CB 1.372 36 residues pruned to eliminate duplicates Z: 51 30.794 1.985 0.586 0.601 0.900 0.560 CB 1.396 51 residues pruned to eliminate duplicates Z: 50 32.324 2.000 0.539 0.618 0.959 0.633 CB 1.399 50 residues pruned to eliminate duplicates Z: 22 31.725 1.964 0.965 0.866 0.905 0.619 CB 1.451 22 residues pruned to eliminate duplicates Z: 60 27.914 1.910 0.604 0.553 0.864 0.492 CB 1.303 75 residues pruned to eliminate duplicates Z: 52 29.010 1.959 0.628 0.582 0.882 0.529 CB 1.335 52 residues pruned to eliminate duplicates Z: 37 28.573 1.867 0.808 0.659 0.889 0.583 CB 1.369 37 residues pruned to eliminate duplicates Z: 50 30.218 1.998 0.733 0.593 0.857 0.633 CB 1.331 50 residues pruned to eliminate duplicates Z: 48 31.653 2.005 0.670 0.615 0.894 0.468 CB 1.384 48 residues pruned to eliminate duplicates Z: 36 34.867 1.987 0.852 0.722 0.943 0.629 CB 1.390 36 residues pruned to eliminate duplicates Z: 46 27.731 1.977 0.603 0.592 0.867 0.489 CB 1.379 44 residues pruned to eliminate duplicates Z: 22 34.340 2.020 0.973 0.887 1.000 0.714 CB 1.355 22 residues pruned to eliminate duplicates Z: 51 34.278 1.995 0.692 0.606 0.920 0.520 CB 1.411 51 residues pruned to eliminate duplicates Z: 49 37.237 2.023 0.728 0.624 0.958 0.562 CB 1.427 50 residues pruned to eliminate duplicates Z: 24 31.787 2.048 0.866 0.785 0.913 0.696 CB 1.478 24 residues pruned to eliminate duplicates Z: 49 33.972 2.011 0.788 0.614 0.896 0.542 CB 1.367 49 residues pruned to eliminate duplicates Z: 46 26.933 1.895 0.786 0.577 0.800 0.489 CB 1.377 46 residues pruned to eliminate duplicates Z: 19 9.340 1.926 0.353 0.410 0.833 0.500 CB 1.114 19 residues pruned to eliminate duplicates Z: 49 31.329 1.988 0.666 0.595 0.875 0.583 CB 1.425 49 residues pruned to eliminate duplicates Z: 49 33.653 1.983 0.667 0.611 0.917 0.458 CB 1.442 49 residues pruned to eliminate duplicates Z: 50 35.587 2.008 0.729 0.619 0.939 0.551 CB 1.394 50 residues pruned to eliminate duplicates Z: 19 10.682 1.947 0.468 0.336 0.889 0.389 CB 1.185 19 residues pruned to eliminate duplicates Z: 17 12.005 2.034 0.459 0.458 0.875 0.438 CB 1.207 17 residues pruned to eliminate duplicates Z: 21 9.031 1.885 0.420 0.297 0.850 0.400 CB 1.114 21 residues pruned to eliminate duplicates Z: 38 27.433 1.980 0.817 0.563 0.865 0.622 CB 1.363 38 residues pruned to eliminate duplicates Z: 17 9.362 1.947 0.661 0.408 0.750 0.312 CB 1.062 17 residues pruned to eliminate duplicates Z: 22 11.134 1.831 0.700 0.282 0.857 0.333 CB 1.164 17 residues pruned to eliminate duplicates Z: 7 7.248 1.788 0.527 0.473 0.833 0.333 CA 1.337 7 residues pruned to eliminate duplicates Z: 18 8.435 1.871 0.416 0.362 0.765 0.412 CB 1.172 18 residues pruned to eliminate duplicates Z: 17 10.884 2.042 0.461 0.461 0.875 0.438 CB 1.084 17 residues pruned to eliminate duplicates Z: 50 33.761 2.010 0.683 0.604 0.939 0.531 CB 1.375 50 residues pruned to eliminate duplicates Z: 11 11.663 2.126 0.422 0.402 1.000 0.500 CB 1.353 11 residues pruned to eliminate duplicates Z: 16 7.890 1.817 0.075 0.407 0.867 0.333 CB 1.328 12 residues pruned to eliminate duplicates Z: 6 2.942 1.644 0.733 0.157 1.000 0.400 CA 0.703 6 residues pruned to eliminate duplicates Z: 16 8.094 1.839 0.188 0.431 0.800 0.267 CB 1.284 16 residues pruned to eliminate duplicates Z: 6 5.659 1.648 0.533 0.330 1.000 0.400 CB 1.208 6 residues pruned to eliminate duplicates Z: 10 8.139 1.961 0.288 0.428 0.778 0.222 CB 1.487 10 residues pruned to eliminate duplicates Z: 15 7.046 1.897 0.106 0.404 0.714 0.143 CB 1.390 15 residues pruned to eliminate duplicates Z: 15 7.926 1.904 0.138 0.449 0.714 0.214 CB 1.442 15 residues pruned to eliminate duplicates Z: 19 10.853 1.904 0.288 0.468 0.722 0.278 CB 1.492 35 residues pruned to eliminate duplicates Z: 11 2.212 1.638 0.143 0.201 0.600 0.200 CB 0.888 Z: 6 3.334 1.299 0.534 0.371 1.000 0.400 CB 0.859 6 residues pruned to eliminate duplicates Z: 13 15.596 1.966 0.558 0.500 0.917 0.667 CB 1.605 13 residues pruned to eliminate duplicates Z: 27 17.345 1.924 0.433 0.427 0.846 0.538 CB 1.573 27 residues pruned to eliminate duplicates Z: 24 20.748 1.950 0.551 0.445 0.957 0.435 CB 1.582 24 residues pruned to eliminate duplicates Z: 23 14.395 1.878 0.555 0.403 0.773 0.500 CB 1.506 23 residues pruned to eliminate duplicates Z: 21 16.269 1.882 0.618 0.425 0.900 0.550 CB 1.434 21 residues pruned to eliminate duplicates Z: 17 14.052 1.959 0.513 0.466 0.812 0.625 CB 1.510 17 residues pruned to eliminate duplicates Z: 21 14.457 1.917 0.592 0.365 0.850 0.550 CB 1.440 21 residues pruned to eliminate duplicates Z: 8 3.306 1.374 0.335 0.262 0.857 0.429 N 1.043 8 residues pruned to eliminate duplicates Z: 23 15.247 1.925 0.379 0.474 0.818 0.500 CB 1.536 23 residues pruned to eliminate duplicates Z: 23 21.336 1.984 0.659 0.455 0.909 0.455 CB 1.591 23 residues pruned to eliminate duplicates Z: 40 24.099 1.865 0.610 0.535 0.897 0.590 CB 1.383 40 residues pruned to eliminate duplicates Z: 25 13.780 1.875 0.582 0.473 0.875 0.417 CB 1.114 25 residues pruned to eliminate duplicates Z: 23 18.826 1.989 0.480 0.444 0.955 0.591 CB 1.513 23 residues pruned to eliminate duplicates Z: 37 33.299 2.018 0.623 0.707 1.000 0.806 CB 1.404 37 residues pruned to eliminate duplicates Z: 25 19.567 1.925 0.567 0.479 0.875 0.500 CB 1.547 25 residues pruned to eliminate duplicates Z: 35 27.110 1.914 0.628 0.557 0.912 0.647 CB 1.548 35 residues pruned to eliminate duplicates Z: 16 12.200 1.804 0.546 0.391 0.867 0.400 CB 1.463 16 residues pruned to eliminate duplicates Z: 41 28.583 1.919 0.635 0.664 0.975 0.700 CB 1.270 41 residues pruned to eliminate duplicates Z: 34 20.054 1.867 0.484 0.555 0.909 0.545 CB 1.313 34 residues pruned to eliminate duplicates Z: 16 10.879 1.802 0.591 0.400 0.800 0.267 CB 1.361 16 residues pruned to eliminate duplicates Z: 15 10.994 1.812 0.477 0.371 0.857 0.429 CB 1.471 15 residues pruned to eliminate duplicates Z: 23 17.533 1.846 0.495 0.603 0.955 0.545 CB 1.287 23 residues pruned to eliminate duplicates Z: 21 20.497 1.936 0.570 0.639 0.950 0.500 CB 1.393 21 residues pruned to eliminate duplicates Z: 38 22.750 1.930 0.642 0.596 0.838 0.622 CB 1.285 38 residues pruned to eliminate duplicates Z: 10 14.384 1.925 0.740 0.906 0.778 0.556 CB 1.309 10 residues pruned to eliminate duplicates Z: 35 26.269 1.936 0.566 0.601 0.941 0.588 CB 1.434 35 residues pruned to eliminate duplicates Z: 41 28.307 1.950 0.605 0.641 0.925 0.625 CB 1.356 41 residues pruned to eliminate duplicates Z: 38 27.533 1.990 0.668 0.595 0.973 0.568 CB 1.280 38 residues pruned to eliminate duplicates Z: 47 32.032 2.008 0.696 0.578 0.913 0.587 CB 1.410 47 residues pruned to eliminate duplicates Z: 47 35.167 2.023 0.744 0.606 0.935 0.652 CB 1.422 47 residues pruned to eliminate duplicates Z: 36 27.024 2.007 0.705 0.602 0.914 0.629 CB 1.324 36 residues pruned to eliminate duplicates Z: 48 32.438 2.021 0.617 0.584 0.936 0.638 CB 1.427 48 residues pruned to eliminate duplicates Z: 36 28.545 2.022 0.653 0.617 0.971 0.686 CB 1.330 36 residues pruned to eliminate duplicates Z: 30 27.679 2.021 0.857 0.650 0.897 0.517 CB 1.329 30 residues pruned to eliminate duplicates Z: 47 30.141 2.025 0.606 0.595 0.870 0.609 CB 1.435 47 residues pruned to eliminate duplicates Z: 48 36.855 2.016 0.838 0.589 0.936 0.574 CB 1.424 48 residues pruned to eliminate duplicates Z: 24 26.608 1.946 0.742 0.843 0.913 0.522 CB 1.335 24 residues pruned to eliminate duplicates Z: 48 33.526 2.015 0.692 0.566 0.936 0.574 CB 1.436 48 residues pruned to eliminate duplicates Z: 48 35.690 2.024 0.778 0.572 0.936 0.553 CB 1.442 48 residues pruned to eliminate duplicates Z: 23 35.630 2.026 1.014 0.869 1.000 0.591 CB 1.360 23 residues pruned to eliminate duplicates Z: 24 29.163 2.032 0.919 0.730 0.957 0.609 CB 1.326 24 residues pruned to eliminate duplicates Z: 34 29.987 2.016 0.781 0.653 0.909 0.515 CB 1.387 34 residues pruned to eliminate duplicates Z: 48 34.416 2.014 0.783 0.583 0.894 0.596 CB 1.444 48 residues pruned to eliminate duplicates Z: 55 34.233 1.999 0.770 0.564 0.889 0.574 CB 1.393 55 residues pruned to eliminate duplicates Z: 25 22.767 1.975 0.919 0.598 0.875 0.583 CB 1.275 25 residues pruned to eliminate duplicates Z: 20 19.824 2.009 0.962 0.578 0.895 0.579 CB 1.196 20 residues pruned to eliminate duplicates Z: 45 27.060 1.958 0.597 0.595 0.909 0.523 CB 1.310 45 residues pruned to eliminate duplicates Z: 49 24.723 1.900 0.751 0.519 0.854 0.375 CB 1.232 49 residues pruned to eliminate duplicates Z: 11 6.742 1.774 0.448 0.332 0.800 0.200 CB 1.247 11 residues pruned to eliminate duplicates Z: 9 8.119 1.993 0.615 0.451 0.750 0.375 CB 1.251 9 residues pruned to eliminate duplicates Z: 34 23.406 1.925 0.605 0.471 0.970 0.515 CB 1.401 34 residues pruned to eliminate duplicates Z: 38 21.135 1.867 0.575 0.420 0.919 0.459 CB 1.399 38 residues pruned to eliminate duplicates Z: 74 37.079 1.934 0.685 0.564 0.945 0.507 CB 1.324 74 residues pruned to eliminate duplicates Z: 79 41.572 1.963 0.711 0.558 0.962 0.577 CB 1.377 79 residues pruned to eliminate duplicates Z: 35 23.053 1.906 0.708 0.562 0.882 0.559 CB 1.296 35 residues pruned to eliminate duplicates Z: 33 23.866 1.931 0.490 0.523 0.969 0.625 CB 1.479 33 residues pruned to eliminate duplicates Z: 19 15.751 1.777 0.735 0.450 0.944 0.611 CB 1.342 19 residues pruned to eliminate duplicates Z: 24 21.634 1.957 0.710 0.466 0.957 0.522 CB 1.458 24 residues pruned to eliminate duplicates Z: 13 7.573 1.763 0.570 0.314 0.833 0.417 CB 1.164 13 residues pruned to eliminate duplicates Z: 33 26.057 1.945 0.657 0.502 0.969 0.562 CB 1.473 33 residues pruned to eliminate duplicates Z: 26 19.383 1.931 0.634 0.462 0.880 0.480 CB 1.452 26 residues pruned to eliminate duplicates Z: 30 15.839 1.819 0.539 0.401 0.828 0.586 CB 1.409 30 residues pruned to eliminate duplicates Z: 25 11.932 1.790 0.680 0.343 0.792 0.500 CB 1.214 25 residues pruned to eliminate duplicates Z: 35 21.387 1.896 0.619 0.440 0.912 0.529 CB 1.394 35 residues pruned to eliminate duplicates Z: 35 19.862 1.873 0.550 0.461 0.912 0.618 CB 1.339 35 residues pruned to eliminate duplicates Z: 32 24.906 1.934 0.608 0.501 0.968 0.581 CB 1.485 32 residues pruned to eliminate duplicates Z: 15 16.604 2.012 0.521 0.511 0.929 0.571 CB 1.545 15 residues pruned to eliminate duplicates Z: 27 19.937 1.900 0.601 0.446 0.923 0.577 CB 1.471 27 residues pruned to eliminate duplicates Z: 19 17.084 1.899 0.575 0.463 0.944 0.500 CB 1.480 19 residues pruned to eliminate duplicates Z: 33 26.198 1.941 0.643 0.521 1.000 0.594 CB 1.423 33 residues pruned to eliminate duplicates Z: 38 23.580 1.878 0.644 0.441 0.973 0.622 CB 1.371 38 residues pruned to eliminate duplicates Z: 23 14.610 1.822 0.605 0.421 0.864 0.545 CB 1.339 23 residues pruned to eliminate duplicates Z: 41 23.392 1.871 0.715 0.422 0.925 0.550 CB 1.351 41 residues pruned to eliminate duplicates Z: 16 15.721 1.981 0.390 0.558 0.933 0.533 CB 1.492 16 residues pruned to eliminate duplicates Z: 17 19.132 1.967 0.647 0.556 0.938 0.625 CB 1.491 17 residues pruned to eliminate duplicates Z: 25 15.916 1.856 0.546 0.403 0.875 0.458 CB 1.434 25 residues pruned to eliminate duplicates Z: 27 14.393 1.855 0.621 0.370 0.808 0.385 CB 1.336 27 residues pruned to eliminate duplicates Z: 28 15.290 1.839 0.529 0.399 0.815 0.444 CB 1.429 28 residues pruned to eliminate duplicates Z: 25 21.994 1.949 0.685 0.459 0.958 0.542 CB 1.487 25 residues pruned to eliminate duplicates Z: 34 24.058 1.905 0.694 0.486 0.909 0.515 CB 1.448 34 residues pruned to eliminate duplicates Z: 44 23.570 1.868 0.539 0.459 0.930 0.465 CB 1.401 51 residues pruned to eliminate duplicates Z: 39 22.905 1.897 0.628 0.492 0.921 0.632 CB 1.317 39 residues pruned to eliminate duplicates Z: 37 12.048 1.685 0.709 0.302 0.750 0.389 CB 1.159 37 residues pruned to eliminate duplicates Z: 15 5.974 1.770 0.598 0.150 0.714 0.143 CB 1.217 Z: 7 5.836 1.391 1.156 0.550 1.000 0.833 CA 0.757 8 residues pruned to eliminate duplicates Z: 6 3.169 1.632 0.408 0.178 1.000 0.600 N 0.910 6 residues pruned to eliminate duplicates Z: 7 6.366 1.796 0.420 0.476 0.833 0.333 N 1.253 7 residues pruned to eliminate duplicates Z: 12 8.314 1.779 0.628 0.339 0.818 0.545 CB 1.261 16 residues pruned to eliminate duplicates Z: 6 3.114 1.474 0.329 0.412 1.000 0.600 CB 0.780 6 residues pruned to eliminate duplicates Z: 11 12.255 1.783 0.676 0.573 1.000 0.700 CB 1.209 14 residues pruned to eliminate duplicates Z: 6 7.912 1.606 0.803 0.481 1.000 0.600 CB 1.246 Z: 7 2.235 1.283 0.985 0.426 1.000 0.833 CA 0.387 7 residues pruned to eliminate duplicates Z: 19 23.891 1.891 0.824 0.623 1.000 0.722 CB 1.453 19 residues pruned to eliminate duplicates Z: 19 20.905 1.866 0.874 0.611 0.944 0.667 CA 1.343 19 residues pruned to eliminate duplicates Z: 18 21.914 1.929 0.766 0.581 1.000 0.706 CB 1.442 18 residues pruned to eliminate duplicates Z: 19 22.738 1.877 0.792 0.641 1.000 0.611 CB 1.397 19 residues pruned to eliminate duplicates Z: 18 22.967 1.923 0.902 0.560 1.000 0.706 CB 1.437 25 residues pruned to eliminate duplicates Z: 6 5.236 1.674 0.853 0.298 0.800 0.600 N 1.183 6 residues pruned to eliminate duplicates Z: 19 21.490 1.856 0.883 0.610 1.000 0.722 CB 1.306 19 residues pruned to eliminate duplicates Z: 19 19.930 1.882 0.806 0.563 0.944 0.611 CA 1.377 19 residues pruned to eliminate duplicates Z: 17 22.198 1.942 0.789 0.559 1.000 0.750 CB 1.509 17 residues pruned to eliminate duplicates Z: 18 25.087 1.927 0.864 0.618 1.000 0.824 CB 1.516 18 residues pruned to eliminate duplicates Z: 18 23.948 1.914 0.874 0.592 1.000 0.706 CA 1.483 18 residues pruned to eliminate duplicates Z: 9 3.850 1.753 0.310 0.291 0.625 0.375 CB 1.198 6 residues pruned to eliminate duplicates Z: 7 5.067 1.582 0.440 0.279 0.833 0.500 N 1.398 7 residues pruned to eliminate duplicates Z: 14 8.902 1.799 0.424 0.406 0.923 0.308 CB 1.152 9 residues pruned to eliminate duplicates Z: 6 2.912 1.447 0.468 0.249 1.000 0.400 CA 0.818 6 residues pruned to eliminate duplicates Z: 6 5.567 2.080 0.406 0.444 0.600 0.600 CB 1.504 6 residues pruned to eliminate duplicates Z: 16 8.582 1.800 0.441 0.306 0.800 0.400 CB 1.325 16 residues pruned to eliminate duplicates Z: 17 6.183 1.719 0.294 0.352 0.688 0.375 CB 1.188 17 residues pruned to eliminate duplicates Z: 14 7.013 1.765 0.236 0.326 0.923 0.385 CB 1.170 14 residues pruned to eliminate duplicates Z: 7 4.938 1.562 0.212 0.602 0.833 0.667 CB 1.160 7 residues pruned to eliminate duplicates Z: 11 6.139 1.719 0.408 0.294 0.800 0.500 CB 1.262 11 residues pruned to eliminate duplicates Z: 22 6.971 1.739 0.426 0.359 0.714 0.381 CB 0.999 16 residues pruned to eliminate duplicates Z: 12 8.014 1.446 0.674 0.532 0.909 0.545 CB 1.063 12 residues pruned to eliminate duplicates Z: 19 7.238 1.661 0.305 0.342 0.944 0.444 CB 0.990 19 residues pruned to eliminate duplicates Z: 14 7.020 1.732 0.435 0.385 1.000 0.385 CB 0.885 14 residues pruned to eliminate duplicates Z: 16 7.909 1.793 0.417 0.428 0.867 0.467 CB 1.000 16 residues pruned to eliminate duplicates Z: 11 6.690 1.855 0.542 0.314 0.900 0.500 CB 1.009 11 residues pruned to eliminate duplicates Z: 9 9.764 1.832 0.429 0.483 1.000 0.500 CB 1.342 9 residues pruned to eliminate duplicates Z: 12 5.594 1.669 0.279 0.389 0.727 0.455 CB 1.222 24 residues pruned to eliminate duplicates Z: 6 3.801 1.356 0.538 0.304 1.000 0.400 CB 1.015 6 residues pruned to eliminate duplicates Z: 11 7.435 1.708 0.472 0.460 0.800 0.500 CA 1.217 11 residues pruned to eliminate duplicates Z: 15 9.827 1.716 0.568 0.405 0.857 0.357 CA 1.258 13 residues pruned to eliminate duplicates Z: 6 3.281 1.381 0.841 0.267 1.000 0.200 CB 0.752 6 residues pruned to eliminate duplicates 382 residues left after pruning, divided into chains as follows: A: 9 B: 6 C: 6 D: 15 E: 11 F: 7 G: 97 H: 8 I: 53 J: 105 K: 10 L: 13 M: 18 N: 8 O: 7 P: 9 CC for partial structure against native data = 34.21 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 2 used as input for final density modification = 0.300, Contrast = 0.439, Connect. = 0.743 for dens.mod. cycle 1 = 0.300, Contrast = 0.510, Connect. = 0.763 for dens.mod. cycle 2 = 0.300, Contrast = 0.598, Connect. = 0.784 for dens.mod. cycle 3 = 0.300, Contrast = 0.608, Connect. = 0.785 for dens.mod. cycle 4 = 0.300, Contrast = 0.617, Connect. = 0.787 for dens.mod. cycle 5 = 0.300, Contrast = 0.622, Connect. = 0.789 for dens.mod. cycle 6 = 0.300, Contrast = 0.626, Connect. = 0.790 for dens.mod. cycle 7 = 0.300, Contrast = 0.627, Connect. = 0.791 for dens.mod. cycle 8 = 0.300, Contrast = 0.629, Connect. = 0.792 for dens.mod. cycle 9 = 0.300, Contrast = 0.629, Connect. = 0.792 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 5.07 - 3.99 - 3.48 - 3.15 - 2.92 - 2.75 - 2.61 - 2.49 - 2.39 - 2.30 0.665 0.705 0.691 0.692 0.684 0.683 0.663 0.606 0.515 0.498 0.771 0.822 0.821 0.830 0.840 0.842 0.819 0.750 0.639 0.610 N 2688 2682 2681 2731 2684 2603 2676 2802 2761 2408 Estimated mean FOM = 0.641 Pseudo-free CC = 66.18 % Best trace (cycle 2 with CC 39.60%) was saved as ./2gb5-2.3-parrot-mrncs/2gb5-2.3-parrot-mrncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.9 - Setup, data input and phasing 4.8 - FFTs and peak-searches 21.3 - Sphere of influence 0.3 - Rest of density modification 0.0 - Alpha-helix search 579.9 - Tripeptide search 5298.8 - Chain tracing 0.0 - NCS analysis 20.0 - B-value refinement for trace 0.2 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 22:10:52 Total time: 5926.25 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 99.29 Used memory is bytes: 14449648