++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 01:20:53 on 15 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: ./2fur-1.8-parrot-noncs/2fur-1.8-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2fur-1.8-parrot-noncs/2fur-1.8-parrot-noncs.ins Phases from ./2fur-1.8-parrot-noncs/2fur-1.8-parrot-noncs.phi Native data from ./2fur-1.8-parrot-noncs/2fur-1.8-parrot-noncs.hkl Listing output to ./2fur-1.8-parrot-noncs/2fur-1.8-parrot-noncs.lst Phases output to ./2fur-1.8-parrot-noncs/2fur-1.8-parrot-noncs.phs Poly-Ala trace output to ./2fur-1.8-parrot-noncs/2fur-1.8-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 21 21 21 Allowed origin shift code: 4 38188 Reflections read from file ./2fur-1.8-parrot-noncs/2fur-1.8-parrot-noncs.phi 38188 Reflections read from file ./2fur-1.8-parrot-noncs/2fur-1.8-parrot-noncs.hkl 38188 Unique data, highest resolution = 1.801 Angstroms Anisotropic scaling: intensities multiplied by -0.000050h^2 +0.000152k^2 -0.000029l^2 +0.000000kl +0.000000hl +0.000000hk 80 Reflections with d > 2.001 and 0 in range 2.001 > d > 1.801 added Density sharpening factor set to 1.05 Fourier grid = 128 x 128 x 42 0.000 <= z <= 0.250 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.635 ** -f missing ?? ** = 0.300, Contrast = 0.319, Connect. = 0.733 for dens.mod. cycle 1 = 0.300, Contrast = 0.386, Connect. = 0.739 for dens.mod. cycle 2 = 0.300, Contrast = 0.472, Connect. = 0.766 for dens.mod. cycle 3 = 0.300, Contrast = 0.497, Connect. = 0.773 for dens.mod. cycle 4 = 0.300, Contrast = 0.513, Connect. = 0.777 for dens.mod. cycle 5 = 0.300, Contrast = 0.524, Connect. = 0.781 for dens.mod. cycle 6 = 0.300, Contrast = 0.532, Connect. = 0.783 for dens.mod. cycle 7 = 0.300, Contrast = 0.538, Connect. = 0.785 for dens.mod. cycle 8 = 0.300, Contrast = 0.543, Connect. = 0.786 for dens.mod. cycle 9 = 0.300, Contrast = 0.547, Connect. = 0.788 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1982 peaks > 0.5 sigma used to seed fragment search Space for about 448 unique residues taking solvent into account 458 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 24 17.691 1.824 0.699 0.558 0.913 0.435 CB 1.233 B: 35 30.225 1.925 0.779 0.616 0.941 0.824 CB 1.441 C: 16 33.794 2.089 0.877 0.878 1.000 0.667 CB 1.616 D: 9 14.868 2.121 0.295 0.742 0.875 0.500 CB 1.760 E: 31 22.476 1.909 0.777 0.447 0.867 0.533 CA 1.473 F: 10 10.595 1.971 0.388 0.660 1.000 0.667 CB 1.113 G: 23 15.807 1.878 0.482 0.504 0.864 0.545 CB 1.397 10 residues pruned to eliminate duplicates H: 14 31.526 2.038 1.044 0.877 1.000 0.769 CB 1.524 14 residues pruned to eliminate duplicates I: 9 12.944 2.039 0.718 0.578 0.875 0.875 CB 1.385 J: 8 10.933 1.910 0.869 0.431 0.857 0.714 CB 1.451 K: 12 21.163 1.907 0.641 0.851 1.000 0.818 CA 1.510 12 residues pruned to eliminate duplicates L: 17 30.634 2.022 1.173 0.886 0.875 0.312 CB 1.436 16 residues pruned to eliminate duplicates M: 9 8.082 1.694 0.543 0.539 0.750 0.500 N 1.403 9 residues pruned to eliminate duplicates N: 13 21.530 1.855 0.588 0.918 1.000 0.750 CA 1.488 O: 15 27.093 2.090 0.452 0.938 1.000 0.857 CB 1.659 15 residues pruned to eliminate duplicates P: 13 13.041 1.897 0.801 0.454 0.833 0.750 CB 1.385 9 residues pruned to eliminate duplicates Q: 11 17.445 2.005 0.277 0.900 1.000 0.900 CA 1.539 11 residues pruned to eliminate duplicates R: 21 16.793 1.786 0.756 0.708 1.000 0.650 CB 0.991 13 residues pruned to eliminate duplicates S: 10 10.075 1.896 0.582 0.476 0.889 0.667 CB 1.291 10 residues pruned to eliminate duplicates T: 17 22.263 1.885 0.614 0.928 0.938 0.688 CB 1.367 U: 20 23.314 1.948 0.586 0.653 1.000 0.842 CB 1.501 14 residues pruned to eliminate duplicates V: 8 7.302 1.627 0.314 0.707 1.000 0.429 CB 1.070 W: 45 26.660 1.962 0.648 0.465 0.932 0.591 CB 1.382 58 residues pruned to eliminate duplicates X: 8 9.955 2.006 -0.008 0.848 0.857 0.571 CA 1.636 7 residues pruned to eliminate duplicates Y: 43 25.752 1.975 0.502 0.442 0.976 0.524 CB 1.457 43 residues pruned to eliminate duplicates Z: 23 15.967 2.053 0.581 0.408 0.864 0.409 CB 1.337 9 residues pruned to eliminate duplicates Z: 8 10.919 1.926 0.528 0.561 1.000 0.714 CB 1.322 8 residues pruned to eliminate duplicates Z: 11 12.634 1.940 0.864 0.485 0.800 0.800 CB 1.402 11 residues pruned to eliminate duplicates Z: 13 22.039 2.062 0.881 0.564 1.000 0.917 CA 1.542 13 residues pruned to eliminate duplicates Z: 10 8.416 1.864 1.083 0.549 0.889 0.889 CB 0.775 Z: 16 25.076 2.045 0.448 0.915 0.933 0.600 CB 1.656 16 residues pruned to eliminate duplicates Z: 11 10.204 1.948 0.446 0.585 0.900 0.600 CB 1.173 Z: 12 19.961 1.911 0.527 0.897 1.000 0.636 CB 1.476 12 residues pruned to eliminate duplicates Z: 32 24.228 2.076 0.673 0.470 0.903 0.613 CB 1.431 9 residues pruned to eliminate duplicates Z: 8 9.702 1.893 0.496 0.858 0.857 0.714 CB 1.113 Z: 17 24.380 2.007 0.516 0.928 0.938 0.812 CA 1.497 17 residues pruned to eliminate duplicates Z: 19 23.380 2.023 0.876 0.723 0.889 0.500 CB 1.335 19 residues pruned to eliminate duplicates Z: 13 7.096 1.820 0.590 0.441 0.750 0.500 CB 1.003 14 residues pruned to eliminate duplicates Z: 13 15.557 1.944 0.445 0.651 0.917 0.667 CA 1.515 13 residues pruned to eliminate duplicates Z: 12 21.980 1.987 0.774 0.906 0.909 0.727 CB 1.471 13 residues pruned to eliminate duplicates Z: 59 39.715 1.983 0.772 0.635 0.948 0.586 CB 1.379 44 residues pruned to eliminate duplicates Z: 17 15.252 1.933 0.731 0.529 0.875 0.625 CB 1.265 13 residues pruned to eliminate duplicates Z: 15 32.942 2.100 0.840 0.942 1.000 0.857 CB 1.581 17 residues pruned to eliminate duplicates Z: 7 4.770 1.966 0.185 0.740 0.667 0.667 CB 1.012 7 residues pruned to eliminate duplicates Z: 10 16.655 1.971 0.634 0.874 1.000 0.444 CB 1.255 10 residues pruned to eliminate duplicates Z: 24 20.353 1.938 0.686 0.662 0.913 0.609 CB 1.224 24 residues pruned to eliminate duplicates Z: 16 19.866 1.963 0.624 0.684 1.000 0.733 CA 1.359 16 residues pruned to eliminate duplicates Z: 14 17.105 1.921 0.720 0.678 0.846 0.692 CA 1.441 14 residues pruned to eliminate duplicates Z: 8 10.521 1.918 0.670 0.630 0.857 0.571 CA 1.282 8 residues pruned to eliminate duplicates Z: 60 34.943 2.002 0.715 0.614 0.898 0.678 CB 1.324 63 residues pruned to eliminate duplicates Z: 44 30.497 1.946 0.780 0.556 0.930 0.698 CB 1.366 46 residues pruned to eliminate duplicates Z: 33 19.023 1.919 0.509 0.574 0.938 0.625 CB 1.153 33 residues pruned to eliminate duplicates Z: 12 12.204 1.717 0.868 0.544 0.909 0.636 CB 1.208 Z: 16 25.231 2.062 0.813 0.875 0.867 0.533 CB 1.462 16 residues pruned to eliminate duplicates Z: 17 23.955 1.996 0.469 0.890 0.938 0.875 CA 1.569 16 residues pruned to eliminate duplicates Z: 37 24.637 2.049 0.576 0.383 0.944 0.583 CB 1.525 37 residues pruned to eliminate duplicates Z: 20 26.611 2.022 0.574 0.719 1.000 0.737 CA 1.574 19 residues pruned to eliminate duplicates Z: 13 17.726 1.907 0.460 0.922 0.917 0.833 CA 1.410 12 residues pruned to eliminate duplicates Z: 26 26.343 1.960 0.813 0.630 0.960 0.720 CB 1.367 26 residues pruned to eliminate duplicates Z: 52 28.428 1.918 0.615 0.617 0.882 0.588 CB 1.305 52 residues pruned to eliminate duplicates Z: 21 23.631 2.018 0.909 0.618 0.950 0.500 CB 1.292 21 residues pruned to eliminate duplicates Z: 7 8.682 1.954 0.241 0.779 0.833 0.833 CA 1.372 Z: 11 22.838 1.998 0.606 0.917 1.000 0.400 CB 1.589 11 residues pruned to eliminate duplicates Z: 17 32.364 2.054 0.799 0.910 0.938 0.750 CA 1.657 18 residues pruned to eliminate duplicates Z: 8 11.974 1.941 0.731 0.441 0.857 0.571 CB 1.670 8 residues pruned to eliminate duplicates Z: 48 29.465 1.956 0.774 0.644 0.851 0.532 CB 1.272 48 residues pruned to eliminate duplicates Z: 31 20.763 1.872 0.690 0.586 0.967 0.633 CB 1.141 31 residues pruned to eliminate duplicates Z: 16 32.672 2.091 0.838 0.902 0.933 0.667 CA 1.678 16 residues pruned to eliminate duplicates Z: 6 6.695 1.926 0.707 0.676 0.800 0.600 CB 0.968 6 residues pruned to eliminate duplicates Z: 41 19.248 1.951 0.431 0.380 0.875 0.450 CB 1.416 41 residues pruned to eliminate duplicates Z: 29 22.091 1.987 0.634 0.425 0.929 0.607 CA 1.497 29 residues pruned to eliminate duplicates Z: 15 14.336 2.025 0.615 0.399 0.857 0.643 CB 1.521 15 residues pruned to eliminate duplicates Z: 16 25.924 1.924 0.891 0.924 0.933 0.733 CB 1.384 16 residues pruned to eliminate duplicates Z: 12 25.099 2.008 0.778 0.914 1.000 0.909 CB 1.499 12 residues pruned to eliminate duplicates Z: 11 10.919 1.786 0.368 0.619 0.900 0.600 CA 1.404 11 residues pruned to eliminate duplicates Z: 12 10.252 1.731 0.800 0.546 0.909 0.636 CB 1.044 13 residues pruned to eliminate duplicates Z: 19 18.689 1.947 0.562 0.485 0.944 0.556 CA 1.558 19 residues pruned to eliminate duplicates Z: 9 17.819 2.078 0.951 0.599 0.875 0.875 CB 1.616 12 residues pruned to eliminate duplicates Z: 22 17.507 1.802 0.679 0.602 0.952 0.524 CB 1.203 22 residues pruned to eliminate duplicates Z: 23 22.630 2.007 0.714 0.621 0.909 0.636 CB 1.376 23 residues pruned to eliminate duplicates Z: 13 9.477 1.720 0.617 0.466 0.917 0.750 CB 1.112 9 residues pruned to eliminate duplicates Z: 14 6.788 1.644 0.115 0.431 0.923 0.538 CB 1.194 Z: 44 32.594 2.021 0.836 0.506 0.977 0.512 CB 1.363 44 residues pruned to eliminate duplicates Z: 7 11.135 1.979 0.618 0.776 0.833 0.667 CA 1.335 7 residues pruned to eliminate duplicates Z: 34 35.165 2.005 0.954 0.637 0.909 0.636 CB 1.512 34 residues pruned to eliminate duplicates Z: 23 17.999 1.841 0.524 0.648 0.955 0.636 CB 1.248 23 residues pruned to eliminate duplicates Z: 19 18.165 1.928 0.500 0.604 1.000 0.833 CA 1.341 19 residues pruned to eliminate duplicates Z: 16 20.057 1.896 0.317 0.923 1.000 0.800 CA 1.457 16 residues pruned to eliminate duplicates Z: 24 15.904 1.894 0.402 0.381 0.957 0.478 CB 1.482 24 residues pruned to eliminate duplicates Z: 19 10.273 1.871 0.364 0.433 0.889 0.444 CB 1.144 18 residues pruned to eliminate duplicates Z: 16 24.746 1.964 0.566 0.946 1.000 0.667 CB 1.437 16 residues pruned to eliminate duplicates Z: 8 12.069 1.979 0.683 0.632 1.000 0.857 CB 1.211 8 residues pruned to eliminate duplicates Z: 83 39.709 2.007 0.677 0.543 0.902 0.622 CB 1.385 83 residues pruned to eliminate duplicates Z: 20 25.490 1.992 0.758 0.657 0.947 0.789 CB 1.523 21 residues pruned to eliminate duplicates Z: 14 7.813 1.958 0.482 0.266 0.769 0.385 CB 1.267 14 residues pruned to eliminate duplicates Z: 16 22.560 1.916 0.525 0.929 1.000 0.933 CA 1.396 16 residues pruned to eliminate duplicates Z: 12 6.437 1.636 0.251 0.353 0.909 0.545 CA 1.222 8 residues pruned to eliminate duplicates Z: 52 33.525 1.967 0.760 0.654 0.902 0.549 CB 1.304 52 residues pruned to eliminate duplicates Z: 11 11.740 1.939 0.466 0.704 0.900 0.700 CB 1.205 11 residues pruned to eliminate duplicates Z: 16 24.182 1.947 0.906 0.924 0.933 0.600 CB 1.267 16 residues pruned to eliminate duplicates Z: 12 19.667 1.992 0.353 0.922 1.000 0.818 CA 1.547 12 residues pruned to eliminate duplicates Z: 18 20.360 1.842 0.523 0.837 1.000 0.882 CB 1.317 18 residues pruned to eliminate duplicates Z: 16 22.337 2.061 0.411 0.917 0.933 0.867 CA 1.500 16 residues pruned to eliminate duplicates Z: 14 10.550 1.849 0.397 0.530 0.846 0.538 CA 1.300 14 residues pruned to eliminate duplicates Z: 11 17.767 1.899 0.662 0.719 1.000 0.800 CB 1.460 12 residues pruned to eliminate duplicates Z: 51 30.083 1.983 0.586 0.585 0.980 0.580 CB 1.272 51 residues pruned to eliminate duplicates Z: 8 7.132 1.792 0.169 0.625 1.000 1.000 CB 1.143 8 residues pruned to eliminate duplicates Z: 8 4.849 1.954 0.185 0.883 0.857 0.714 CB 0.668 8 residues pruned to eliminate duplicates Z: 21 26.180 1.945 0.783 0.651 0.950 0.800 CA 1.544 21 residues pruned to eliminate duplicates Z: 22 15.982 1.749 0.670 0.508 0.905 0.810 CA 1.310 22 residues pruned to eliminate duplicates Z: 13 21.419 1.886 0.659 0.924 1.000 1.000 CA 1.387 13 residues pruned to eliminate duplicates Z: 6 5.633 1.622 0.400 0.713 1.000 0.600 CA 0.914 Z: 52 34.075 1.949 0.781 0.636 0.941 0.686 CB 1.286 52 residues pruned to eliminate duplicates Z: 11 14.786 1.748 0.762 0.817 0.900 0.400 CA 1.281 7 residues pruned to eliminate duplicates Z: 12 16.149 1.850 0.689 0.847 0.909 0.727 CB 1.273 12 residues pruned to eliminate duplicates Z: 21 21.079 1.890 0.593 0.675 0.950 0.850 CB 1.403 21 residues pruned to eliminate duplicates Z: 10 2.872 1.518 0.269 0.268 0.778 0.556 CB 0.832 Z: 9 17.793 2.066 0.502 0.717 1.000 0.500 CA 1.665 9 residues pruned to eliminate duplicates Z: 13 12.469 1.872 0.045 0.888 1.000 0.750 CA 1.325 13 residues pruned to eliminate duplicates Z: 30 23.142 1.926 0.489 0.643 0.897 0.724 CA 1.462 31 residues pruned to eliminate duplicates Z: 28 20.991 1.971 0.812 0.520 0.815 0.667 CB 1.361 28 residues pruned to eliminate duplicates Z: 12 22.274 1.894 0.736 0.887 1.000 0.818 CB 1.472 12 residues pruned to eliminate duplicates Z: 11 13.755 1.944 0.530 0.556 1.000 0.900 CB 1.385 11 residues pruned to eliminate duplicates Z: 16 21.832 1.925 0.560 0.924 1.000 0.733 CB 1.318 16 residues pruned to eliminate duplicates Z: 6 2.731 1.558 -0.088 0.751 0.800 0.800 CB 0.859 6 residues pruned to eliminate duplicates Z: 11 7.951 1.661 0.477 0.716 0.700 0.600 CB 1.204 11 residues pruned to eliminate duplicates Z: 16 32.347 2.092 0.750 0.918 1.000 0.800 CA 1.609 16 residues pruned to eliminate duplicates Z: 13 18.264 1.926 0.762 0.615 1.000 0.917 CA 1.394 13 residues pruned to eliminate duplicates Z: 6 3.570 1.671 0.349 0.441 0.600 0.400 CB 1.254 Z: 16 21.894 1.955 0.406 0.932 1.000 1.000 CB 1.436 16 residues pruned to eliminate duplicates Z: 16 24.603 1.928 0.695 0.891 1.000 0.733 CB 1.396 16 residues pruned to eliminate duplicates Z: 11 8.073 1.943 -0.006 0.564 0.900 0.400 CA 1.380 Z: 11 11.504 1.877 0.321 0.590 1.000 0.800 CB 1.346 11 residues pruned to eliminate duplicates Z: 14 10.381 1.744 0.576 0.466 0.846 0.538 CB 1.281 14 residues pruned to eliminate duplicates Z: 27 22.187 2.017 0.669 0.566 0.885 0.654 CB 1.371 27 residues pruned to eliminate duplicates Z: 6 7.149 1.674 0.201 0.682 1.000 0.600 O 1.346 6 residues pruned to eliminate duplicates Z: 8 12.872 1.953 0.814 0.424 1.000 0.571 CA 1.486 8 residues pruned to eliminate duplicates Z: 12 25.753 2.010 0.903 0.922 1.000 1.000 CA 1.427 12 residues pruned to eliminate duplicates Z: 13 18.686 1.901 0.525 0.895 1.000 0.917 CA 1.334 13 residues pruned to eliminate duplicates Z: 59 24.296 1.998 0.493 0.474 0.879 0.621 CB 1.249 59 residues pruned to eliminate duplicates Z: 37 26.541 2.023 0.575 0.432 0.944 0.528 CB 1.577 37 residues pruned to eliminate duplicates Z: 16 27.600 1.978 0.755 0.923 1.000 0.533 CB 1.442 16 residues pruned to eliminate duplicates Z: 6 8.113 2.071 0.665 0.395 0.800 0.400 CB 1.470 6 residues pruned to eliminate duplicates Z: 35 33.166 1.952 0.882 0.619 0.941 0.853 CB 1.470 35 residues pruned to eliminate duplicates Z: 13 10.758 1.806 0.571 0.514 0.750 0.583 CB 1.440 13 residues pruned to eliminate duplicates Z: 10 12.687 1.999 0.026 0.876 1.000 0.889 CA 1.499 10 residues pruned to eliminate duplicates Z: 15 19.969 1.840 0.797 0.690 1.000 0.714 CA 1.356 14 residues pruned to eliminate duplicates Z: 10 10.012 1.954 0.416 0.460 0.889 0.778 CB 1.413 10 residues pruned to eliminate duplicates Z: 16 26.344 2.068 0.387 0.930 1.000 1.000 CA 1.658 16 residues pruned to eliminate duplicates Z: 10 12.404 1.823 0.799 0.729 0.889 0.889 CB 1.154 10 residues pruned to eliminate duplicates Z: 22 13.063 1.876 0.610 0.375 0.905 0.333 CB 1.191 22 residues pruned to eliminate duplicates Z: 35 39.002 2.015 0.920 0.624 1.000 0.882 CB 1.538 35 residues pruned to eliminate duplicates Z: 8 9.402 1.830 0.280 0.863 1.000 0.714 CB 1.113 8 residues pruned to eliminate duplicates Z: 27 24.036 2.026 0.622 0.598 0.923 0.615 CB 1.416 27 residues pruned to eliminate duplicates Z: 8 6.004 1.799 -0.199 0.583 1.000 0.143 C 1.455 Z: 33 25.884 1.879 0.655 0.631 0.906 0.656 CA 1.435 29 residues pruned to eliminate duplicates Z: 20 24.666 1.979 0.566 0.680 1.000 0.895 CB 1.548 20 residues pruned to eliminate duplicates Z: 7 2.544 1.497 0.595 0.354 0.667 0.500 CB 0.764 Z: 12 16.156 1.965 0.180 0.915 1.000 0.909 CA 1.485 12 residues pruned to eliminate duplicates Z: 39 25.498 1.965 0.482 0.601 0.868 0.632 CB 1.485 39 residues pruned to eliminate duplicates Z: 13 15.423 1.850 0.238 0.905 1.000 0.750 CB 1.384 13 residues pruned to eliminate duplicates Z: 10 9.144 1.561 0.346 0.839 1.000 0.667 CB 1.083 Z: 47 31.302 1.947 0.775 0.625 0.913 0.565 CB 1.300 47 residues pruned to eliminate duplicates Z: 14 10.218 1.862 0.585 0.445 0.692 0.462 CB 1.468 14 residues pruned to eliminate duplicates Z: 12 12.484 1.829 0.151 0.838 1.000 0.727 CA 1.336 12 residues pruned to eliminate duplicates Z: 11 15.212 1.939 0.498 0.597 1.000 1.000 CB 1.510 11 residues pruned to eliminate duplicates Z: 12 9.697 1.855 0.278 0.432 1.000 0.909 CB 1.323 Z: 58 30.719 1.942 0.520 0.572 0.912 0.614 CB 1.409 58 residues pruned to eliminate duplicates Z: 18 22.032 1.959 0.403 0.884 0.882 0.647 CA 1.592 18 residues pruned to eliminate duplicates Z: 8 7.342 1.677 0.475 0.592 0.714 0.571 CB 1.439 8 residues pruned to eliminate duplicates Z: 20 16.516 1.941 0.724 0.391 0.947 0.526 CB 1.341 20 residues pruned to eliminate duplicates Z: 9 2.674 1.647 -0.018 0.205 0.625 0.500 CB 1.327 3 residues pruned to eliminate duplicates Z: 8 10.407 1.908 0.701 0.886 1.000 0.714 CB 0.874 8 residues pruned to eliminate duplicates Z: 16 21.299 1.946 0.761 0.929 0.933 0.533 CB 1.203 16 residues pruned to eliminate duplicates Z: 16 27.136 1.984 0.721 0.858 1.000 0.533 CA 1.511 16 residues pruned to eliminate duplicates Z: 11 17.035 1.942 0.636 0.738 0.900 0.800 CA 1.522 11 residues pruned to eliminate duplicates Z: 13 29.059 1.901 1.056 0.885 1.000 0.667 CA 1.549 13 residues pruned to eliminate duplicates Z: 12 20.379 1.987 0.448 0.935 1.000 0.636 CA 1.488 12 residues pruned to eliminate duplicates Z: 9 21.691 2.076 0.741 0.807 1.000 0.875 N 1.624 9 residues pruned to eliminate duplicates Z: 9 14.078 1.981 0.643 0.710 0.875 0.750 CA 1.444 9 residues pruned to eliminate duplicates Z: 14 9.599 1.791 0.472 0.473 0.923 0.385 CB 1.125 14 residues pruned to eliminate duplicates Z: 6 15.070 2.069 0.555 0.822 1.000 0.600 CA 1.585 6 residues pruned to eliminate duplicates Z: 6 4.606 1.600 0.385 0.675 0.800 0.800 CB 0.989 6 residues pruned to eliminate duplicates Z: 12 15.467 1.833 0.571 0.810 0.909 0.727 CB 1.360 12 residues pruned to eliminate duplicates Z: 13 7.720 1.756 0.682 0.387 0.750 0.500 CA 1.134 13 residues pruned to eliminate duplicates Z: 18 8.326 1.666 0.328 0.399 0.824 0.353 CB 1.234 11 residues pruned to eliminate duplicates Z: 14 8.441 1.944 0.645 0.251 0.846 0.462 CB 1.152 14 residues pruned to eliminate duplicates Z: 14 12.372 1.836 0.457 0.556 0.846 0.769 CB 1.436 14 residues pruned to eliminate duplicates Z: 7 9.228 1.696 0.860 0.682 1.000 0.667 CB 1.011 Z: 10 6.511 1.686 0.074 0.605 1.000 0.667 CA 1.085 14 residues pruned to eliminate duplicates Z: 8 4.014 1.522 0.425 0.627 1.000 0.714 CB 0.621 Z: 7 3.785 1.519 0.237 0.341 0.833 0.500 O 1.174 7 residues pruned to eliminate duplicates Z: 10 6.603 1.808 0.254 0.539 0.889 0.667 CB 1.052 10 residues pruned to eliminate duplicates Z: 11 9.851 1.842 0.491 0.617 0.900 0.800 CB 1.128 26 residues pruned to eliminate duplicates Z: 10 6.615 1.687 0.350 0.446 0.778 0.778 CB 1.316 10 residues pruned to eliminate duplicates Z: 6 6.164 1.537 0.946 0.671 0.600 0.400 O 1.311 Z: 22 18.905 1.751 0.940 0.755 0.952 0.667 CB 1.016 21 residues pruned to eliminate duplicates Z: 49 36.082 2.052 0.596 0.576 0.917 0.750 CB 1.613 49 residues pruned to eliminate duplicates Z: 34 24.011 2.019 0.455 0.447 0.970 0.515 CA 1.550 34 residues pruned to eliminate duplicates Z: 10 6.863 1.905 0.372 0.472 0.778 0.556 CB 1.158 10 residues pruned to eliminate duplicates Z: 20 23.060 1.984 0.431 0.690 1.000 0.947 CA 1.566 27 residues pruned to eliminate duplicates Z: 18 12.999 1.783 0.459 0.484 0.882 0.529 CB 1.396 20 residues pruned to eliminate duplicates Z: 19 27.257 2.036 0.744 0.714 1.000 0.722 CA 1.490 19 residues pruned to eliminate duplicates Z: 6 3.401 1.539 0.139 0.571 1.000 0.600 CB 0.811 Z: 12 13.499 1.892 0.149 0.890 1.000 0.818 CA 1.347 12 residues pruned to eliminate duplicates Z: 7 7.905 1.637 0.239 0.681 1.000 0.500 CB 1.347 7 residues pruned to eliminate duplicates Z: 25 21.611 1.877 0.655 0.685 0.958 0.750 CB 1.251 25 residues pruned to eliminate duplicates Z: 22 16.806 1.794 0.743 0.611 0.952 0.571 CB 1.109 22 residues pruned to eliminate duplicates Z: 56 29.590 1.999 0.575 0.537 0.909 0.636 CB 1.344 56 residues pruned to eliminate duplicates Z: 12 15.674 1.912 0.496 0.722 0.909 0.818 CA 1.487 12 residues pruned to eliminate duplicates Z: 17 12.377 1.832 0.512 0.559 0.812 0.500 CB 1.298 17 residues pruned to eliminate duplicates Z: 24 17.376 1.966 0.562 0.480 0.913 0.565 CB 1.319 24 residues pruned to eliminate duplicates Z: 10 6.141 1.672 0.275 0.426 0.778 0.444 CA 1.334 10 residues pruned to eliminate duplicates Z: 15 23.735 1.919 0.857 0.847 0.857 0.357 CB 1.542 15 residues pruned to eliminate duplicates Z: 14 10.795 1.785 0.495 0.456 1.000 0.538 CB 1.174 14 residues pruned to eliminate duplicates Z: 12 10.076 1.738 0.681 0.594 0.909 0.727 CB 1.046 12 residues pruned to eliminate duplicates Z: 11 11.271 1.872 0.502 0.535 0.900 0.900 CB 1.361 5 residues pruned to eliminate duplicates Z: 16 24.209 1.948 0.668 0.875 1.000 0.867 CB 1.399 16 residues pruned to eliminate duplicates Z: 11 15.497 2.014 0.404 0.661 1.000 0.800 CB 1.492 11 residues pruned to eliminate duplicates Z: 12 14.737 1.869 0.817 0.478 0.909 0.727 CB 1.471 10 residues pruned to eliminate duplicates Z: 13 19.941 1.982 0.839 0.529 0.917 0.583 CB 1.675 13 residues pruned to eliminate duplicates Z: 9 9.265 1.912 0.280 0.915 1.000 0.875 CB 0.946 9 residues pruned to eliminate duplicates Z: 7 7.389 1.901 0.634 0.810 0.667 0.667 CB 1.112 7 residues pruned to eliminate duplicates Z: 27 13.710 1.721 0.615 0.424 0.885 0.577 CB 1.184 43 residues pruned to eliminate duplicates Z: 11 17.123 1.955 0.716 0.744 1.000 0.900 CA 1.297 11 residues pruned to eliminate duplicates Z: 33 21.747 1.864 0.362 0.634 0.938 0.750 CB 1.425 33 residues pruned to eliminate duplicates Z: 14 12.070 1.682 0.762 0.546 0.923 0.769 CA 1.170 13 residues pruned to eliminate duplicates Z: 8 6.829 2.012 0.817 0.194 1.000 0.286 CB 1.018 8 residues pruned to eliminate duplicates Z: 10 5.694 1.739 0.401 0.442 0.778 0.778 CA 1.064 10 residues pruned to eliminate duplicates Z: 15 23.229 2.015 0.633 0.663 1.000 0.643 CA 1.622 15 residues pruned to eliminate duplicates Z: 9 3.391 1.585 0.235 0.437 0.875 0.625 CB 0.747 9 residues pruned to eliminate duplicates Z: 38 14.395 1.792 0.603 0.342 0.811 0.351 CB 1.207 42 residues pruned to eliminate duplicates Z: 26 17.002 1.948 0.547 0.433 0.920 0.560 CB 1.315 26 residues pruned to eliminate duplicates Z: 10 6.132 1.789 0.334 0.469 0.778 0.667 CB 1.136 10 residues pruned to eliminate duplicates Z: 82 40.187 2.013 0.762 0.555 0.877 0.642 CB 1.362 82 residues pruned to eliminate duplicates Z: 36 26.089 1.979 0.745 0.480 0.971 0.543 CB 1.341 36 residues pruned to eliminate duplicates Z: 7 7.966 1.457 0.632 0.808 1.000 0.833 CB 1.046 7 residues pruned to eliminate duplicates Z: 9 12.988 1.992 0.476 0.763 1.000 1.000 CB 1.236 9 residues pruned to eliminate duplicates Z: 11 15.521 1.881 0.479 0.607 1.000 0.800 CA 1.593 11 residues pruned to eliminate duplicates Z: 14 10.195 1.630 0.733 0.427 0.923 0.615 CB 1.170 14 residues pruned to eliminate duplicates Z: 12 12.070 1.872 0.516 0.507 1.000 0.818 CB 1.274 12 residues pruned to eliminate duplicates Z: 19 17.176 1.725 0.884 0.470 0.944 0.611 CB 1.361 26 residues pruned to eliminate duplicates Z: 19 9.312 1.673 0.268 0.502 0.889 0.556 CB 1.162 19 residues pruned to eliminate duplicates Z: 17 10.861 1.892 0.442 0.372 0.938 0.375 CB 1.217 17 residues pruned to eliminate duplicates Z: 9 7.158 1.671 0.429 0.555 0.875 0.500 CA 1.148 Z: 12 9.215 1.781 0.809 0.421 0.818 0.636 CB 1.144 12 residues pruned to eliminate duplicates Z: 8 7.164 1.724 0.525 0.761 0.857 0.429 CB 0.954 Z: 7 2.319 1.233 0.960 0.317 0.667 0.500 N 0.719 Z: 25 16.164 1.867 0.530 0.426 0.917 0.542 CB 1.361 25 residues pruned to eliminate duplicates Z: 29 23.378 1.986 0.671 0.588 1.000 0.714 CB 1.224 29 residues pruned to eliminate duplicates Z: 49 28.643 1.955 0.743 0.610 0.833 0.500 CB 1.311 49 residues pruned to eliminate duplicates Z: 14 9.938 1.851 0.284 0.541 0.846 0.538 CB 1.317 14 residues pruned to eliminate duplicates Z: 17 14.447 1.686 0.920 0.483 0.875 0.625 CB 1.298 17 residues pruned to eliminate duplicates Z: 83 29.961 1.930 0.604 0.505 0.866 0.537 CB 1.228 83 residues pruned to eliminate duplicates Z: 48 27.642 1.964 0.581 0.660 0.851 0.660 CB 1.315 48 residues pruned to eliminate duplicates Z: 6 2.877 1.778 -0.220 0.420 1.000 0.600 CB 1.009 Z: 17 8.224 1.772 0.302 0.550 0.938 0.688 CB 0.906 28 residues pruned to eliminate duplicates Z: 17 11.276 1.755 0.487 0.413 0.938 0.562 CB 1.262 17 residues pruned to eliminate duplicates Z: 6 2.124 1.732 0.237 0.348 0.400 0.400 CB 1.308 6 residues pruned to eliminate duplicates Z: 9 17.496 2.018 0.985 0.654 0.875 0.875 CB 1.530 9 residues pruned to eliminate duplicates Z: 8 7.966 1.763 0.537 0.776 0.857 0.714 CB 1.016 Z: 26 12.304 1.634 0.452 0.575 0.920 0.560 CB 1.048 29 residues pruned to eliminate duplicates Z: 8 5.749 1.636 0.310 0.559 0.857 0.571 CB 1.118 7 residues pruned to eliminate duplicates Z: 7 6.981 1.712 0.080 0.703 1.000 0.833 CB 1.282 9 residues pruned to eliminate duplicates Z: 7 3.359 1.620 -0.210 0.761 1.000 0.667 CB 0.850 7 residues pruned to eliminate duplicates Z: 9 2.962 1.432 -0.045 0.416 1.000 0.625 CB 0.836 9 residues pruned to eliminate duplicates Z: 38 24.703 1.951 0.488 0.632 0.892 0.595 CB 1.385 38 residues pruned to eliminate duplicates Z: 10 11.751 1.851 0.513 0.581 1.000 0.889 CA 1.294 10 residues pruned to eliminate duplicates Z: 12 9.861 1.651 0.784 0.633 0.727 0.636 CB 1.225 12 residues pruned to eliminate duplicates Z: 17 18.614 1.901 0.563 0.456 1.000 0.750 N 1.638 17 residues pruned to eliminate duplicates Z: 8 6.133 1.783 0.349 0.447 1.000 0.714 CB 1.018 8 residues pruned to eliminate duplicates Z: 40 28.513 2.020 0.654 0.434 0.949 0.641 CB 1.542 40 residues pruned to eliminate duplicates Z: 19 17.807 1.853 0.756 0.410 0.889 0.556 CB 1.594 19 residues pruned to eliminate duplicates Z: 8 4.575 1.514 0.642 0.497 0.857 0.714 CB 0.814 8 residues pruned to eliminate duplicates Z: 7 4.124 1.659 0.330 0.720 0.833 0.333 CB 0.750 7 residues pruned to eliminate duplicates Z: 27 20.145 2.032 0.614 0.459 0.846 0.500 CA 1.486 27 residues pruned to eliminate duplicates Z: 8 9.047 1.811 0.408 0.828 1.000 0.571 CB 1.010 8 residues pruned to eliminate duplicates Z: 12 5.852 1.701 0.596 0.122 0.909 0.273 CB 1.150 12 residues pruned to eliminate duplicates Z: 55 31.267 1.983 0.649 0.549 0.944 0.685 CB 1.313 55 residues pruned to eliminate duplicates Z: 7 5.777 1.874 0.600 0.825 0.833 0.667 CB 0.713 7 residues pruned to eliminate duplicates Z: 7 5.106 1.646 0.216 0.775 1.000 0.667 CB 0.817 7 residues pruned to eliminate duplicates Z: 27 21.207 2.064 0.426 0.465 0.962 0.577 CB 1.523 27 residues pruned to eliminate duplicates Z: 10 5.698 1.652 0.331 0.379 1.000 0.778 CB 0.983 10 residues pruned to eliminate duplicates Z: 6 3.982 1.294 0.322 0.855 1.000 0.800 O 0.768 6 residues pruned to eliminate duplicates Z: 13 8.884 1.615 0.579 0.524 0.833 0.667 CB 1.178 13 residues pruned to eliminate duplicates Z: 6 6.410 1.843 -0.031 0.820 1.000 0.800 CB 1.216 7 residues pruned to eliminate duplicates Z: 31 20.426 1.885 0.524 0.482 1.000 0.600 CB 1.322 31 residues pruned to eliminate duplicates Z: 8 12.874 2.008 0.739 0.486 1.000 0.571 CB 1.413 8 residues pruned to eliminate duplicates Z: 28 14.888 1.880 0.350 0.373 0.926 0.556 CB 1.396 28 residues pruned to eliminate duplicates Z: 15 5.213 1.632 0.349 0.411 0.786 0.500 CB 0.885 15 residues pruned to eliminate duplicates Z: 6 5.611 1.796 -0.029 0.840 1.000 0.800 CB 1.074 6 residues pruned to eliminate duplicates Z: 44 27.974 1.975 0.598 0.485 0.930 0.605 CB 1.475 44 residues pruned to eliminate duplicates Z: 6 6.128 1.593 0.481 0.772 1.000 0.800 CA 0.913 6 residues pruned to eliminate duplicates Z: 13 22.122 1.826 0.895 0.661 1.000 0.833 CA 1.591 13 residues pruned to eliminate duplicates Z: 7 2.491 1.482 0.014 0.596 0.667 0.667 CB 0.926 Z: 11 18.726 1.886 0.667 0.771 1.000 0.700 CA 1.482 11 residues pruned to eliminate duplicates Z: 7 5.984 1.619 0.427 0.860 1.000 0.833 CB 0.777 7 residues pruned to eliminate duplicates Z: 10 17.152 2.006 0.640 0.626 1.000 0.667 CA 1.544 10 residues pruned to eliminate duplicates Z: 11 12.215 1.832 0.368 0.608 1.000 0.800 CA 1.392 Z: 7 3.713 1.421 0.181 0.394 0.833 0.333 N 1.213 Z: 83 41.781 2.027 0.663 0.564 0.915 0.671 CB 1.406 83 residues pruned to eliminate duplicates Z: 6 2.302 1.698 -0.365 0.625 1.000 0.800 CB 0.849 6 residues pruned to eliminate duplicates Z: 24 30.960 1.965 0.822 0.779 0.957 0.609 CB 1.475 24 residues pruned to eliminate duplicates Z: 17 7.875 1.584 0.661 0.404 0.750 0.500 CB 1.104 17 residues pruned to eliminate duplicates Z: 18 14.337 1.908 0.532 0.449 0.882 0.471 CB 1.421 18 residues pruned to eliminate duplicates Z: 29 27.249 1.992 0.574 0.595 0.964 0.786 CA 1.556 29 residues pruned to eliminate duplicates Z: 12 12.526 1.703 0.712 0.623 0.818 0.636 CB 1.409 12 residues pruned to eliminate duplicates Z: 17 23.047 1.831 0.890 0.916 0.938 0.438 CB 1.254 17 residues pruned to eliminate duplicates Z: 15 15.688 2.085 0.670 0.431 0.929 0.571 CB 1.393 15 residues pruned to eliminate duplicates Z: 6 4.365 1.786 0.180 0.527 0.800 0.600 CB 1.128 6 residues pruned to eliminate duplicates Z: 8 3.995 1.565 -0.001 0.788 0.857 0.714 CB 0.874 9 residues pruned to eliminate duplicates Z: 14 7.097 1.478 0.241 0.650 1.000 0.538 CB 0.932 14 residues pruned to eliminate duplicates Z: 29 19.283 1.893 0.660 0.418 0.929 0.607 CB 1.361 29 residues pruned to eliminate duplicates Z: 11 13.432 1.715 0.811 0.752 1.000 0.800 CB 1.093 11 residues pruned to eliminate duplicates Z: 15 10.823 1.681 0.826 0.453 0.857 0.643 CB 1.153 15 residues pruned to eliminate duplicates Z: 8 4.960 1.564 0.544 0.780 0.857 0.714 CB 0.707 8 residues pruned to eliminate duplicates Z: 13 14.030 1.968 0.368 0.556 1.000 0.917 CA 1.426 13 residues pruned to eliminate duplicates Z: 13 10.773 1.776 0.346 0.570 1.000 0.667 CB 1.216 14 residues pruned to eliminate duplicates Z: 20 20.999 1.914 0.523 0.756 0.947 0.895 CB 1.389 20 residues pruned to eliminate duplicates Z: 17 23.364 1.879 0.833 0.856 0.938 0.438 CB 1.334 17 residues pruned to eliminate duplicates Z: 9 8.046 1.878 0.088 0.698 1.000 0.375 CA 1.162 9 residues pruned to eliminate duplicates Z: 31 27.225 1.921 0.495 0.647 0.967 0.800 CB 1.560 31 residues pruned to eliminate duplicates 349 residues left after pruning, divided into chains as follows: A: 20 B: 20 C: 191 D: 7 E: 102 F: 9 CC for partial structure against native data = 38.37 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.400, Connect. = 0.738 for dens.mod. cycle 1 = 0.300, Contrast = 0.455, Connect. = 0.756 for dens.mod. cycle 2 = 0.300, Contrast = 0.545, Connect. = 0.785 for dens.mod. cycle 3 = 0.300, Contrast = 0.552, Connect. = 0.786 for dens.mod. cycle 4 = 0.300, Contrast = 0.560, Connect. = 0.788 for dens.mod. cycle 5 = 0.300, Contrast = 0.564, Connect. = 0.789 for dens.mod. cycle 6 = 0.300, Contrast = 0.569, Connect. = 0.790 for dens.mod. cycle 7 = 0.300, Contrast = 0.572, Connect. = 0.791 for dens.mod. cycle 8 = 0.300, Contrast = 0.574, Connect. = 0.792 for dens.mod. cycle 9 = 0.300, Contrast = 0.575, Connect. = 0.793 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1909 peaks > 0.5 sigma used to seed fragment search Space for about 448 unique residues taking solvent into account 433 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 113 56.167 2.187 0.581 0.555 0.955 0.643 CB 1.523 B: 48 33.087 2.153 0.569 0.524 0.936 0.617 CB 1.490 C: 46 30.646 2.145 0.562 0.451 0.933 0.422 CB 1.535 47 residues pruned to eliminate duplicates D: 17 25.769 2.193 0.436 0.921 0.875 0.812 CA 1.645 E: 17 30.865 2.131 0.621 0.916 0.938 0.688 CA 1.682 17 residues pruned to eliminate duplicates F: 13 22.811 2.090 0.555 0.851 1.000 0.583 CB 1.499 G: 12 25.484 2.175 0.640 0.915 0.909 0.636 CB 1.675 H: 13 8.296 1.914 0.453 0.399 0.833 0.667 CB 1.149 I: 16 24.677 2.264 0.155 0.936 1.000 0.933 CA 1.696 16 residues pruned to eliminate duplicates J: 17 29.932 2.022 0.727 0.928 1.000 0.688 CA 1.500 17 residues pruned to eliminate duplicates K: 17 30.648 2.025 0.728 0.948 0.938 0.875 CA 1.612 17 residues pruned to eliminate duplicates L: 13 26.538 2.098 0.789 0.899 1.000 0.833 CB 1.459 13 residues pruned to eliminate duplicates M: 44 38.066 2.169 0.827 0.549 0.930 0.605 CB 1.501 21 residues pruned to eliminate duplicates N: 15 40.717 2.295 0.871 0.945 1.000 0.714 CB 1.754 17 residues pruned to eliminate duplicates O: 10 18.786 2.055 0.716 0.803 1.000 0.556 CA 1.362 P: 60 34.753 2.163 0.565 0.490 0.915 0.542 CB 1.475 36 residues pruned to eliminate duplicates Q: 14 21.217 1.935 0.612 0.892 1.000 0.615 CB 1.355 14 residues pruned to eliminate duplicates R: 22 19.012 1.969 0.549 0.671 0.905 0.476 CB 1.285 22 residues pruned to eliminate duplicates S: 14 15.302 2.019 0.269 0.815 0.923 0.462 CB 1.364 14 residues pruned to eliminate duplicates T: 9 12.926 2.156 0.555 0.749 0.750 0.500 CA 1.456 9 residues pruned to eliminate duplicates U: 22 29.968 2.175 0.578 0.625 1.000 0.857 CA 1.694 13 residues pruned to eliminate duplicates V: 112 63.189 2.178 0.754 0.597 0.928 0.676 CB 1.542 112 residues pruned to eliminate duplicates W: 13 24.473 2.085 0.621 0.878 1.000 0.667 CB 1.517 13 residues pruned to eliminate duplicates X: 27 34.428 2.338 0.784 0.484 0.923 0.654 CB 1.783 27 residues pruned to eliminate duplicates Y: 34 39.328 2.200 0.880 0.612 0.970 0.848 CB 1.534 34 residues pruned to eliminate duplicates Z: 11 16.498 2.029 0.592 0.678 1.000 0.800 CA 1.370 11 residues pruned to eliminate duplicates Z: 9 19.282 2.138 0.650 0.829 1.000 0.750 CA 1.455 9 residues pruned to eliminate duplicates Z: 106 57.734 2.169 0.718 0.560 0.952 0.590 CB 1.497 106 residues pruned to eliminate duplicates Z: 20 27.213 2.134 0.623 0.813 0.895 0.684 CA 1.535 20 residues pruned to eliminate duplicates Z: 9 6.744 1.944 0.287 0.463 0.625 0.375 CA 1.582 Z: 10 9.246 2.014 0.523 0.427 0.778 0.667 CB 1.394 10 residues pruned to eliminate duplicates Z: 18 26.306 2.122 0.466 0.921 0.882 0.706 CA 1.636 18 residues pruned to eliminate duplicates Z: 17 30.621 2.027 0.741 0.894 1.000 0.812 CB 1.556 17 residues pruned to eliminate duplicates Z: 16 15.207 2.091 0.780 0.416 0.800 0.533 CA 1.439 16 residues pruned to eliminate duplicates Z: 105 51.814 2.177 0.625 0.535 0.913 0.606 CB 1.519 105 residues pruned to eliminate duplicates Z: 30 32.526 2.179 0.695 0.561 0.931 0.724 CA 1.656 30 residues pruned to eliminate duplicates Z: 9 13.125 2.142 0.624 0.762 0.750 0.625 CA 1.409 9 residues pruned to eliminate duplicates Z: 30 18.114 2.056 0.597 0.449 0.862 0.483 CB 1.252 29 residues pruned to eliminate duplicates Z: 17 23.028 2.239 0.089 0.921 1.000 0.875 CA 1.663 15 residues pruned to eliminate duplicates Z: 47 37.161 2.235 0.666 0.521 0.913 0.609 CB 1.578 47 residues pruned to eliminate duplicates Z: 16 34.943 2.290 0.682 0.935 0.933 0.733 CB 1.749 16 residues pruned to eliminate duplicates Z: 17 31.776 2.228 0.537 0.915 0.938 0.688 CB 1.748 17 residues pruned to eliminate duplicates Z: 16 32.836 2.100 0.927 0.945 0.933 0.733 CB 1.554 16 residues pruned to eliminate duplicates Z: 15 36.298 2.305 0.779 0.932 0.929 0.714 CB 1.779 15 residues pruned to eliminate duplicates Z: 11 24.186 2.228 0.419 0.921 1.000 0.800 CA 1.703 12 residues pruned to eliminate duplicates Z: 47 39.170 2.246 0.648 0.544 0.935 0.652 CB 1.599 47 residues pruned to eliminate duplicates Z: 12 35.754 2.233 1.007 0.933 1.000 0.545 CB 1.679 12 residues pruned to eliminate duplicates Z: 61 43.728 2.092 0.743 0.604 0.900 0.633 CB 1.558 61 residues pruned to eliminate duplicates Z: 35 40.438 2.232 0.785 0.591 1.000 0.824 CB 1.594 35 residues pruned to eliminate duplicates Z: 18 31.759 1.938 0.887 0.909 1.000 0.412 CA 1.496 18 residues pruned to eliminate duplicates Z: 35 39.275 2.174 0.861 0.608 0.971 0.794 CB 1.548 35 residues pruned to eliminate duplicates Z: 78 53.283 2.246 0.669 0.557 0.935 0.623 CB 1.640 78 residues pruned to eliminate duplicates Z: 13 25.318 2.002 0.813 0.922 1.000 0.667 CA 1.415 13 residues pruned to eliminate duplicates Z: 47 34.353 2.150 0.612 0.505 0.913 0.565 CB 1.594 47 residues pruned to eliminate duplicates Z: 10 14.080 1.987 0.818 0.564 0.889 0.667 CB 1.375 10 residues pruned to eliminate duplicates Z: 17 42.932 2.237 0.937 0.945 1.000 0.625 CA 1.714 17 residues pruned to eliminate duplicates Z: 17 36.722 2.045 0.975 0.920 1.000 0.562 CB 1.601 17 residues pruned to eliminate duplicates Z: 33 33.750 2.123 0.865 0.619 0.969 0.812 CB 1.389 33 residues pruned to eliminate duplicates Z: 22 37.656 2.260 0.759 0.686 1.000 0.810 CA 1.742 22 residues pruned to eliminate duplicates Z: 12 30.627 2.225 0.757 0.919 1.000 0.818 CB 1.665 12 residues pruned to eliminate duplicates Z: 12 35.313 2.240 0.987 0.895 1.000 0.727 CB 1.715 12 residues pruned to eliminate duplicates Z: 13 21.221 2.057 0.485 0.710 1.000 0.750 CA 1.658 13 residues pruned to eliminate duplicates Z: 13 15.822 2.021 0.185 0.914 1.000 0.833 CA 1.349 13 residues pruned to eliminate duplicates Z: 17 31.440 2.003 0.873 0.943 0.938 0.750 CA 1.549 17 residues pruned to eliminate duplicates Z: 6 6.982 1.794 0.346 0.794 0.800 0.800 CA 1.249 Z: 12 12.011 2.043 0.699 0.426 0.909 0.545 CB 1.239 11 residues pruned to eliminate duplicates Z: 18 28.357 1.929 0.777 0.920 1.000 0.647 CA 1.413 18 residues pruned to eliminate duplicates Z: 6 13.278 1.877 0.572 0.760 1.000 1.000 CB 1.597 6 residues pruned to eliminate duplicates Z: 27 26.764 2.152 0.574 0.619 0.885 0.615 CB 1.565 27 residues pruned to eliminate duplicates Z: 13 12.556 1.948 0.358 0.515 0.917 0.250 CA 1.473 Z: 22 31.012 2.171 0.614 0.678 1.000 0.810 CA 1.639 22 residues pruned to eliminate duplicates Z: 48 34.398 2.143 0.615 0.490 0.936 0.553 CB 1.564 47 residues pruned to eliminate duplicates Z: 12 7.635 1.865 0.233 0.418 0.909 0.818 CB 1.200 12 residues pruned to eliminate duplicates Z: 13 19.473 2.212 0.574 0.558 1.000 0.917 CB 1.526 13 residues pruned to eliminate duplicates Z: 31 23.340 2.002 0.640 0.566 0.900 0.667 CB 1.353 31 residues pruned to eliminate duplicates Z: 22 13.881 1.815 0.324 0.506 0.810 0.524 CA 1.548 13 residues pruned to eliminate duplicates Z: 55 41.017 2.085 0.816 0.545 0.907 0.630 CB 1.554 55 residues pruned to eliminate duplicates Z: 57 39.352 2.197 0.683 0.531 0.911 0.661 CB 1.515 57 residues pruned to eliminate duplicates Z: 37 42.522 2.208 0.890 0.640 0.972 0.861 CB 1.532 37 residues pruned to eliminate duplicates Z: 56 40.702 2.224 0.661 0.540 0.927 0.636 CB 1.540 56 residues pruned to eliminate duplicates Z: 26 14.650 2.064 0.437 0.389 0.840 0.400 CB 1.323 27 residues pruned to eliminate duplicates Z: 25 21.726 2.001 0.606 0.580 0.958 0.583 CB 1.334 25 residues pruned to eliminate duplicates Z: 26 16.595 2.035 0.635 0.452 0.840 0.520 CB 1.248 26 residues pruned to eliminate duplicates Z: 10 19.668 2.002 0.767 0.829 1.000 0.556 CB 1.394 10 residues pruned to eliminate duplicates Z: 13 10.997 2.030 0.555 0.386 0.833 0.500 CB 1.361 13 residues pruned to eliminate duplicates Z: 9 14.191 1.923 0.747 0.628 1.000 0.625 CB 1.325 14 residues pruned to eliminate duplicates Z: 52 42.534 2.159 0.795 0.608 0.922 0.627 CB 1.505 52 residues pruned to eliminate duplicates Z: 57 37.814 2.195 0.695 0.527 0.911 0.571 CB 1.452 57 residues pruned to eliminate duplicates Z: 51 47.143 2.195 0.780 0.640 0.940 0.660 CB 1.592 51 residues pruned to eliminate duplicates Z: 105 56.650 2.182 0.646 0.562 0.952 0.625 CB 1.531 105 residues pruned to eliminate duplicates Z: 27 18.457 1.910 0.482 0.575 0.885 0.538 CB 1.344 27 residues pruned to eliminate duplicates Z: 91 61.583 2.229 0.706 0.587 0.956 0.589 CB 1.643 91 residues pruned to eliminate duplicates Z: 34 35.990 2.156 0.847 0.593 0.970 0.788 CB 1.484 33 residues pruned to eliminate duplicates Z: 22 18.892 1.962 0.570 0.678 0.857 0.667 CB 1.325 22 residues pruned to eliminate duplicates Z: 13 25.811 2.109 0.709 0.900 1.000 0.917 CB 1.477 14 residues pruned to eliminate duplicates Z: 9 12.874 1.986 0.688 0.644 0.875 0.750 CB 1.356 9 residues pruned to eliminate duplicates Z: 47 39.396 2.226 0.656 0.517 0.957 0.609 CB 1.621 47 residues pruned to eliminate duplicates Z: 26 16.611 2.110 0.512 0.388 0.920 0.560 CB 1.274 26 residues pruned to eliminate duplicates Z: 34 21.834 2.112 0.483 0.450 0.879 0.515 CB 1.453 34 residues pruned to eliminate duplicates Z: 31 22.217 2.059 0.621 0.418 0.967 0.467 CB 1.369 31 residues pruned to eliminate duplicates Z: 10 7.577 1.910 0.863 0.420 0.778 0.667 CB 0.991 10 residues pruned to eliminate duplicates Z: 11 10.408 1.909 0.652 0.503 0.900 0.800 CB 1.156 11 residues pruned to eliminate duplicates Z: 35 42.555 2.207 0.927 0.635 0.971 0.882 CB 1.558 35 residues pruned to eliminate duplicates Z: 17 27.733 2.198 0.397 0.906 0.938 0.688 CA 1.713 17 residues pruned to eliminate duplicates Z: 46 21.820 2.050 0.421 0.513 0.822 0.511 CB 1.340 46 residues pruned to eliminate duplicates Z: 9 11.804 2.032 0.320 0.832 1.000 0.750 CA 1.168 9 residues pruned to eliminate duplicates Z: 58 50.805 2.214 0.744 0.636 0.947 0.719 CB 1.620 58 residues pruned to eliminate duplicates Z: 8 4.176 1.818 0.545 0.714 0.571 0.429 CA 0.810 8 residues pruned to eliminate duplicates Z: 50 30.603 2.128 0.548 0.478 0.918 0.510 CB 1.477 50 residues pruned to eliminate duplicates Z: 20 42.377 2.269 1.108 0.698 1.000 0.895 CB 1.696 20 residues pruned to eliminate duplicates Z: 16 26.554 2.052 0.904 0.674 1.000 0.733 CB 1.495 16 residues pruned to eliminate duplicates Z: 13 23.437 2.075 0.785 0.853 0.917 0.667 CA 1.473 14 residues pruned to eliminate duplicates Z: 6 8.201 1.881 0.564 0.786 0.800 0.400 CA 1.212 6 residues pruned to eliminate duplicates Z: 11 14.997 1.884 0.645 0.636 1.000 0.800 CB 1.348 12 residues pruned to eliminate duplicates Z: 12 32.862 2.260 1.004 0.871 1.000 0.727 CB 1.596 12 residues pruned to eliminate duplicates Z: 13 16.565 2.041 0.760 0.584 0.833 0.667 CB 1.473 13 residues pruned to eliminate duplicates Z: 11 13.255 1.930 0.409 0.550 1.000 0.600 CB 1.468 Z: 9 6.362 1.846 -0.051 0.519 0.875 0.625 CB 1.440 Z: 104 53.897 2.180 0.606 0.571 0.951 0.699 CB 1.489 104 residues pruned to eliminate duplicates Z: 9 11.094 1.865 0.290 0.868 0.875 0.875 CB 1.362 9 residues pruned to eliminate duplicates Z: 50 36.124 2.210 0.589 0.500 0.959 0.633 CB 1.532 50 residues pruned to eliminate duplicates Z: 6 8.675 1.821 0.312 0.761 1.000 1.000 O 1.289 6 residues pruned to eliminate duplicates Z: 12 20.375 2.214 0.729 0.638 0.909 0.818 CB 1.552 12 residues pruned to eliminate duplicates Z: 16 25.236 2.075 0.393 0.940 1.000 1.000 CA 1.565 16 residues pruned to eliminate duplicates Z: 64 40.624 2.050 0.738 0.600 0.937 0.683 CB 1.395 64 residues pruned to eliminate duplicates Z: 79 42.407 2.166 0.591 0.543 0.897 0.603 CB 1.488 79 residues pruned to eliminate duplicates Z: 6 6.026 2.114 0.180 0.882 1.000 0.600 CB 0.782 6 residues pruned to eliminate duplicates Z: 9 9.212 1.872 0.919 0.533 0.750 0.750 CB 1.170 9 residues pruned to eliminate duplicates Z: 17 27.412 2.001 0.574 0.936 0.938 0.688 CB 1.616 17 residues pruned to eliminate duplicates Z: 23 36.675 2.207 1.015 0.644 0.955 0.773 CB 1.610 23 residues pruned to eliminate duplicates Z: 47 39.211 2.230 0.649 0.544 0.978 0.587 CB 1.540 47 residues pruned to eliminate duplicates Z: 15 8.038 1.976 0.351 0.325 0.857 0.500 CB 1.138 15 residues pruned to eliminate duplicates Z: 105 51.992 2.152 0.639 0.566 0.913 0.692 CB 1.484 105 residues pruned to eliminate duplicates Z: 7 12.098 2.049 0.677 0.902 1.000 1.000 CB 1.025 7 residues pruned to eliminate duplicates Z: 17 21.308 1.982 0.363 0.888 1.000 0.875 CA 1.421 17 residues pruned to eliminate duplicates Z: 11 14.788 2.028 0.886 0.656 0.800 0.800 CB 1.322 11 residues pruned to eliminate duplicates Z: 22 20.531 2.153 0.428 0.430 0.905 0.571 CB 1.731 22 residues pruned to eliminate duplicates Z: 51 42.665 2.184 0.590 0.637 0.940 0.700 CB 1.627 51 residues pruned to eliminate duplicates Z: 30 28.355 2.120 0.443 0.644 0.931 0.655 CB 1.616 30 residues pruned to eliminate duplicates Z: 36 20.445 2.128 0.463 0.397 0.886 0.514 CB 1.398 36 residues pruned to eliminate duplicates Z: 13 28.969 2.180 0.740 0.884 1.000 0.750 CA 1.593 12 residues pruned to eliminate duplicates Z: 11 9.706 1.787 0.451 0.579 0.800 0.700 CB 1.372 11 residues pruned to eliminate duplicates Z: 9 23.897 2.138 0.942 0.838 1.000 0.750 CA 1.520 9 residues pruned to eliminate duplicates Z: 150 61.932 2.181 0.649 0.519 0.926 0.638 CB 1.494 150 residues pruned to eliminate duplicates Z: 17 16.725 2.006 0.657 0.482 0.875 0.500 CB 1.464 9 residues pruned to eliminate duplicates Z: 12 13.916 1.984 0.601 0.635 0.909 0.636 CB 1.280 12 residues pruned to eliminate duplicates Z: 12 15.008 2.098 0.537 0.593 0.909 0.727 CA 1.412 12 residues pruned to eliminate duplicates Z: 60 40.933 2.121 0.602 0.568 0.932 0.593 CB 1.575 61 residues pruned to eliminate duplicates Z: 86 52.792 2.230 0.587 0.561 0.929 0.741 CB 1.641 86 residues pruned to eliminate duplicates Z: 33 35.139 2.213 0.711 0.565 0.938 0.688 CB 1.643 33 residues pruned to eliminate duplicates Z: 17 15.751 2.019 0.701 0.484 0.750 0.688 CA 1.554 17 residues pruned to eliminate duplicates Z: 86 56.433 2.228 0.675 0.551 0.941 0.671 CB 1.659 86 residues pruned to eliminate duplicates Z: 11 7.631 1.782 0.308 0.377 0.900 0.600 CA 1.312 11 residues pruned to eliminate duplicates Z: 35 18.208 2.098 0.351 0.464 0.882 0.529 CB 1.295 35 residues pruned to eliminate duplicates Z: 8 9.532 1.840 0.473 0.567 0.857 0.571 CA 1.454 8 residues pruned to eliminate duplicates Z: 35 25.136 2.147 0.455 0.530 0.912 0.647 CB 1.470 35 residues pruned to eliminate duplicates Z: 11 7.438 1.627 -0.030 0.689 1.000 0.300 C 1.253 Z: 10 13.842 1.923 0.645 0.727 0.889 0.778 CB 1.338 10 residues pruned to eliminate duplicates Z: 8 9.909 1.814 0.204 0.837 1.000 0.857 CB 1.283 Z: 103 57.270 2.198 0.594 0.570 0.980 0.647 CB 1.543 103 residues pruned to eliminate duplicates Z: 8 6.091 1.795 0.322 0.560 0.714 0.571 CB 1.282 8 residues pruned to eliminate duplicates Z: 8 12.627 1.972 0.988 0.639 0.857 0.714 CB 1.247 8 residues pruned to eliminate duplicates Z: 49 49.306 2.207 0.919 0.659 0.917 0.750 CB 1.583 49 residues pruned to eliminate duplicates Z: 6 9.932 1.952 0.402 0.734 1.000 0.400 CA 1.316 6 residues pruned to eliminate duplicates Z: 10 11.208 1.782 0.412 0.661 0.889 0.667 CA 1.439 10 residues pruned to eliminate duplicates Z: 9 11.653 1.869 0.515 0.871 1.000 0.500 CA 1.061 9 residues pruned to eliminate duplicates Z: 40 28.198 2.019 0.701 0.502 0.923 0.564 CB 1.422 37 residues pruned to eliminate duplicates Z: 7 9.196 2.053 0.435 0.856 1.000 0.833 CB 0.940 7 residues pruned to eliminate duplicates Z: 87 56.913 2.192 0.717 0.548 0.953 0.547 CB 1.633 87 residues pruned to eliminate duplicates Z: 24 15.928 1.811 0.512 0.635 0.870 0.652 CB 1.229 24 residues pruned to eliminate duplicates Z: 9 10.042 1.987 0.224 0.887 1.000 0.875 CB 1.053 9 residues pruned to eliminate duplicates Z: 7 12.300 1.971 0.637 0.719 0.833 0.667 CA 1.533 7 residues pruned to eliminate duplicates Z: 8 6.726 1.989 0.267 0.637 0.714 0.429 CA 1.241 8 residues pruned to eliminate duplicates Z: 13 15.646 1.902 0.894 0.494 0.917 0.667 CA 1.376 13 residues pruned to eliminate duplicates Z: 13 17.214 1.965 0.462 0.807 1.000 0.583 CB 1.323 13 residues pruned to eliminate duplicates Z: 9 11.335 2.046 0.327 0.865 1.000 0.750 CB 1.081 9 residues pruned to eliminate duplicates Z: 52 35.537 2.215 0.483 0.545 0.902 0.745 CB 1.607 52 residues pruned to eliminate duplicates Z: 14 18.092 1.954 0.819 0.605 0.923 0.769 CB 1.384 14 residues pruned to eliminate duplicates Z: 103 58.290 2.188 0.674 0.569 0.951 0.598 CB 1.549 103 residues pruned to eliminate duplicates Z: 13 26.106 2.158 1.121 0.619 0.917 0.667 CA 1.605 14 residues pruned to eliminate duplicates Z: 9 10.499 1.779 0.283 0.739 1.000 0.500 CB 1.313 8 residues pruned to eliminate duplicates Z: 9 7.632 1.819 0.336 0.851 0.875 0.750 CB 0.939 8 residues pruned to eliminate duplicates Z: 34 41.320 2.209 0.922 0.595 0.970 0.788 CB 1.595 34 residues pruned to eliminate duplicates Z: 8 4.592 1.896 -0.318 0.699 0.857 0.571 C 1.306 8 residues pruned to eliminate duplicates Z: 13 7.538 1.867 0.624 0.345 0.667 0.417 CB 1.273 13 residues pruned to eliminate duplicates Z: 7 20.429 2.215 0.692 0.850 1.000 0.833 CA 1.648 7 residues pruned to eliminate duplicates Z: 9 3.051 1.079 0.195 0.763 0.750 0.625 CA 0.883 Z: 42 17.309 1.937 0.549 0.383 0.854 0.488 CB 1.195 40 residues pruned to eliminate duplicates Z: 12 20.055 2.199 0.657 0.677 0.909 0.909 CB 1.551 12 residues pruned to eliminate duplicates Z: 41 43.120 2.311 0.715 0.523 0.975 0.675 CB 1.724 41 residues pruned to eliminate duplicates Z: 11 15.745 2.027 0.623 0.593 0.900 0.700 CB 1.538 11 residues pruned to eliminate duplicates Z: 27 28.724 2.179 0.709 0.493 0.923 0.577 CB 1.652 27 residues pruned to eliminate duplicates Z: 16 15.060 2.097 0.373 0.540 0.933 0.467 CB 1.392 16 residues pruned to eliminate duplicates Z: 20 19.626 1.938 0.639 0.706 0.947 0.632 CB 1.240 20 residues pruned to eliminate duplicates Z: 11 18.950 2.001 0.668 0.672 1.000 0.900 CB 1.532 11 residues pruned to eliminate duplicates Z: 86 42.986 2.076 0.641 0.531 0.894 0.529 CB 1.485 85 residues pruned to eliminate duplicates Z: 24 32.951 2.126 0.867 0.578 0.957 0.652 CB 1.679 24 residues pruned to eliminate duplicates Z: 10 16.524 2.028 0.527 0.687 1.000 0.889 CB 1.499 10 residues pruned to eliminate duplicates Z: 80 49.291 2.156 0.693 0.586 0.949 0.684 CB 1.473 80 residues pruned to eliminate duplicates Z: 15 37.548 2.313 0.824 0.947 0.929 0.571 CB 1.770 15 residues pruned to eliminate duplicates Z: 9 8.114 1.759 0.349 0.487 1.000 0.750 CB 1.226 9 residues pruned to eliminate duplicates Z: 12 25.494 2.100 1.325 0.493 1.000 0.909 CA 1.586 12 residues pruned to eliminate duplicates Z: 18 9.445 1.739 0.241 0.612 0.882 0.647 CB 1.081 18 residues pruned to eliminate duplicates Z: 11 7.598 1.761 -0.148 0.772 0.900 0.400 C 1.399 12 residues pruned to eliminate duplicates Z: 6 3.323 1.485 0.479 0.298 0.800 0.600 CA 1.059 6 residues pruned to eliminate duplicates Z: 16 18.596 2.122 0.707 0.515 0.867 0.600 CB 1.507 16 residues pruned to eliminate duplicates Z: 8 9.398 1.973 0.134 0.821 1.000 0.571 CB 1.202 8 residues pruned to eliminate duplicates Z: 15 22.804 2.244 0.499 0.479 1.000 0.500 CA 1.851 15 residues pruned to eliminate duplicates Z: 38 34.961 2.248 0.691 0.470 0.946 0.649 CB 1.648 38 residues pruned to eliminate duplicates Z: 104 45.289 2.158 0.568 0.493 0.874 0.573 CB 1.521 104 residues pruned to eliminate duplicates Z: 14 29.896 2.051 1.094 0.874 1.000 0.769 CB 1.405 14 residues pruned to eliminate duplicates Z: 10 7.657 1.816 0.424 0.428 0.778 0.444 CA 1.368 20 residues pruned to eliminate duplicates Z: 39 29.991 1.964 0.708 0.595 0.868 0.500 CB 1.525 39 residues pruned to eliminate duplicates Z: 7 4.540 1.291 0.553 0.760 1.000 0.667 CB 0.733 7 residues pruned to eliminate duplicates Z: 17 22.357 1.937 0.498 0.934 0.938 0.812 CA 1.433 17 residues pruned to eliminate duplicates Z: 10 6.805 1.790 0.317 0.400 1.000 0.333 CB 1.070 10 residues pruned to eliminate duplicates Z: 47 29.777 2.132 0.537 0.481 0.913 0.543 CB 1.496 47 residues pruned to eliminate duplicates Z: 24 18.729 1.930 0.752 0.531 0.870 0.652 CB 1.288 24 residues pruned to eliminate duplicates Z: 10 10.261 1.669 0.233 0.831 1.000 0.667 CB 1.248 Z: 17 24.866 1.940 0.671 0.926 0.938 0.938 CA 1.434 17 residues pruned to eliminate duplicates Z: 12 7.033 1.582 0.991 0.593 0.818 0.455 CA 0.753 11 residues pruned to eliminate duplicates Z: 7 11.450 2.127 0.247 0.742 1.000 0.667 CA 1.418 7 residues pruned to eliminate duplicates Z: 20 35.648 2.216 0.808 0.697 1.000 0.947 CB 1.705 21 residues pruned to eliminate duplicates Z: 17 15.949 1.880 0.627 0.511 0.875 0.625 CA 1.474 17 residues pruned to eliminate duplicates Z: 37 29.552 2.117 0.510 0.631 0.861 0.667 CB 1.582 37 residues pruned to eliminate duplicates Z: 7 2.836 1.585 -0.095 0.364 1.000 0.500 CA 0.934 Z: 32 31.383 2.194 0.674 0.460 0.935 0.516 CB 1.709 32 residues pruned to eliminate duplicates Z: 33 30.222 2.188 0.753 0.545 0.938 0.688 CB 1.422 33 residues pruned to eliminate duplicates Z: 37 30.092 1.993 0.589 0.644 0.917 0.472 CA 1.511 37 residues pruned to eliminate duplicates Z: 30 19.700 1.988 0.469 0.581 0.931 0.621 CB 1.244 30 residues pruned to eliminate duplicates Z: 15 15.705 1.949 0.549 0.530 0.929 0.643 CA 1.453 15 residues pruned to eliminate duplicates Z: 21 21.549 1.990 0.631 0.650 0.950 0.650 CB 1.359 24 residues pruned to eliminate duplicates Z: 34 30.924 2.183 0.662 0.490 0.970 0.515 CB 1.545 34 residues pruned to eliminate duplicates Z: 16 26.902 2.281 0.825 0.592 0.933 0.600 CB 1.636 16 residues pruned to eliminate duplicates Z: 25 31.519 2.298 0.822 0.520 0.917 0.625 CB 1.643 25 residues pruned to eliminate duplicates Z: 6 4.442 1.683 0.570 0.643 1.000 0.800 CB 0.658 Z: 7 8.613 1.850 0.702 0.664 0.833 0.833 CA 1.151 7 residues pruned to eliminate duplicates Z: 21 15.053 2.124 0.473 0.383 0.950 0.450 CB 1.283 21 residues pruned to eliminate duplicates Z: 25 21.306 2.124 0.700 0.501 0.917 0.625 CB 1.312 25 residues pruned to eliminate duplicates Z: 50 43.583 2.178 0.725 0.620 0.939 0.633 CB 1.575 50 residues pruned to eliminate duplicates Z: 6 4.291 1.678 -0.210 0.627 1.000 0.600 CA 1.285 Z: 9 4.380 1.237 0.336 0.745 1.000 0.625 CB 0.752 9 residues pruned to eliminate duplicates Z: 7 10.401 1.803 0.459 0.896 1.000 0.500 CB 1.156 7 residues pruned to eliminate duplicates Z: 13 11.827 1.837 0.295 0.582 1.000 0.333 CB 1.326 13 residues pruned to eliminate duplicates Z: 12 11.312 1.899 0.636 0.445 0.909 0.818 CB 1.277 11 residues pruned to eliminate duplicates Z: 31 14.762 1.919 0.455 0.323 0.900 0.433 CB 1.303 31 residues pruned to eliminate duplicates Z: 17 17.957 2.069 0.723 0.482 0.812 0.500 CA 1.578 17 residues pruned to eliminate duplicates Z: 36 35.952 2.211 0.519 0.628 0.943 0.771 CB 1.701 36 residues pruned to eliminate duplicates Z: 14 9.036 1.749 0.037 0.533 0.923 0.077 CB 1.449 10 residues pruned to eliminate duplicates Z: 26 12.467 1.979 0.281 0.411 0.880 0.360 CB 1.226 26 residues pruned to eliminate duplicates Z: 11 17.982 2.008 0.680 0.619 1.000 1.000 CA 1.506 11 residues pruned to eliminate duplicates Z: 14 16.107 2.005 0.293 0.847 0.923 0.769 CB 1.386 14 residues pruned to eliminate duplicates Z: 49 32.868 2.107 0.637 0.523 0.938 0.583 CB 1.434 48 residues pruned to eliminate duplicates Z: 21 25.810 2.130 0.466 0.648 1.000 0.800 CB 1.609 21 residues pruned to eliminate duplicates Z: 11 14.362 1.912 0.439 0.616 1.000 0.700 CB 1.479 11 residues pruned to eliminate duplicates Z: 8 7.850 1.935 0.270 0.792 0.857 0.571 CB 1.090 8 residues pruned to eliminate duplicates Z: 18 22.921 1.972 0.508 0.873 0.941 0.706 CA 1.446 18 residues pruned to eliminate duplicates Z: 17 13.073 1.667 0.558 0.704 0.938 0.812 CB 1.115 5 residues pruned to eliminate duplicates Z: 82 49.614 2.149 0.749 0.547 0.926 0.568 CB 1.512 82 residues pruned to eliminate duplicates Z: 8 6.954 1.771 -0.205 0.796 1.000 0.571 CB 1.440 8 residues pruned to eliminate duplicates Z: 14 15.632 1.801 0.756 0.583 0.923 0.692 CB 1.371 14 residues pruned to eliminate duplicates Z: 8 10.795 2.056 0.349 0.759 0.857 0.571 CB 1.363 8 residues pruned to eliminate duplicates Z: 11 12.327 1.989 0.460 0.565 0.900 0.700 CB 1.399 11 residues pruned to eliminate duplicates Z: 16 16.670 2.060 0.464 0.449 0.933 0.667 CB 1.611 16 residues pruned to eliminate duplicates Z: 7 5.628 1.835 0.049 0.546 0.833 0.500 CB 1.369 7 residues pruned to eliminate duplicates Z: 10 11.118 1.788 0.755 0.718 0.778 0.778 CB 1.247 Z: 8 4.472 1.382 0.514 0.375 0.857 0.571 C 1.077 Z: 8 4.840 1.437 0.282 0.371 1.000 0.286 N 1.139 6 0.880 1.252 0.556 0.298 0.800 0.600 O 0.316 ? Z: 22 14.820 2.041 0.345 0.455 0.857 0.429 CB 1.439 22 residues pruned to eliminate duplicates Z: 24 23.188 2.201 0.489 0.461 0.913 0.696 CB 1.683 24 residues pruned to eliminate duplicates Z: 12 11.104 1.827 0.310 0.530 1.000 0.455 CA 1.358 12 residues pruned to eliminate duplicates Z: 8 8.766 2.058 0.376 0.811 0.714 0.571 CA 1.250 8 residues pruned to eliminate duplicates Z: 44 36.915 2.232 0.672 0.495 0.930 0.651 CB 1.629 44 residues pruned to eliminate duplicates Z: 13 20.110 2.017 0.937 0.515 0.917 0.667 CB 1.598 13 residues pruned to eliminate duplicates Z: 10 10.757 1.809 0.915 0.569 0.889 0.889 CB 1.089 10 residues pruned to eliminate duplicates Z: 20 14.068 1.982 0.568 0.334 0.895 0.474 CB 1.391 20 residues pruned to eliminate duplicates Z: 23 27.244 2.293 0.621 0.472 0.909 0.636 CB 1.769 23 residues pruned to eliminate duplicates Z: 7 9.363 1.861 0.276 0.663 1.000 0.833 CA 1.384 7 residues pruned to eliminate duplicates Z: 41 35.188 2.151 0.698 0.580 0.950 0.700 CB 1.485 41 residues pruned to eliminate duplicates Z: 10 5.375 1.680 -0.064 0.619 0.889 0.778 CB 1.145 10 residues pruned to eliminate duplicates Z: 7 3.684 1.697 -0.028 0.445 0.833 0.833 CB 1.157 4 residues pruned to eliminate duplicates Z: 53 34.919 2.119 0.623 0.487 0.885 0.538 CB 1.612 53 residues pruned to eliminate duplicates Z: 7 7.012 1.830 0.463 0.895 1.000 0.500 CB 0.766 7 residues pruned to eliminate duplicates Z: 35 31.631 2.102 0.637 0.538 1.000 0.706 CB 1.518 35 residues pruned to eliminate duplicates Z: 12 20.949 2.158 0.322 0.917 1.000 0.909 CA 1.562 12 residues pruned to eliminate duplicates Z: 42 30.561 2.128 0.669 0.450 0.902 0.537 CB 1.568 42 residues pruned to eliminate duplicates Z: 17 19.098 2.038 0.814 0.554 0.875 0.688 CB 1.400 17 residues pruned to eliminate duplicates Z: 15 9.985 1.798 0.337 0.456 0.929 0.429 CB 1.251 15 residues pruned to eliminate duplicates Z: 12 21.534 2.090 0.408 0.914 1.000 0.818 CB 1.560 12 residues pruned to eliminate duplicates Z: 9 19.559 1.957 0.920 0.807 1.000 0.875 CB 1.408 19 residues pruned to eliminate duplicates Z: 77 41.923 2.185 0.600 0.520 0.882 0.539 CB 1.530 77 residues pruned to eliminate duplicates Z: 55 25.017 1.964 0.534 0.453 0.889 0.463 CB 1.334 55 residues pruned to eliminate duplicates Z: 18 12.090 1.989 0.339 0.540 0.882 0.529 CB 1.200 18 residues pruned to eliminate duplicates Z: 10 5.027 1.489 0.563 0.395 0.778 0.444 CB 1.033 Z: 12 29.084 2.163 0.767 0.917 1.000 1.000 CA 1.620 12 residues pruned to eliminate duplicates Z: 7 6.681 1.762 0.121 0.869 1.000 0.667 CB 1.009 7 residues pruned to eliminate duplicates Z: 75 42.147 2.132 0.621 0.552 0.946 0.595 CB 1.425 75 residues pruned to eliminate duplicates Z: 12 22.422 2.319 0.630 0.544 1.000 0.818 CB 1.713 12 residues pruned to eliminate duplicates Z: 15 14.706 1.859 0.584 0.747 0.857 0.714 CB 1.248 15 residues pruned to eliminate duplicates Z: 68 55.870 2.279 0.678 0.589 0.970 0.612 CB 1.689 68 residues pruned to eliminate duplicates Z: 14 12.481 1.843 0.601 0.507 0.846 0.462 CB 1.376 14 residues pruned to eliminate duplicates Z: 6 2.879 1.396 0.281 0.391 0.800 0.600 CA 1.011 Z: 8 3.128 1.614 -0.041 0.401 0.857 0.429 CB 0.989 Z: 8 2.979 1.412 -0.141 0.429 1.000 0.571 CB 1.000 8 residues pruned to eliminate duplicates Z: 42 39.434 2.270 0.647 0.508 0.976 0.634 CB 1.675 42 residues pruned to eliminate duplicates Z: 17 16.638 1.954 0.505 0.554 0.875 0.750 CB 1.533 19 residues pruned to eliminate duplicates Z: 47 37.866 2.152 0.608 0.542 0.978 0.609 CB 1.583 47 residues pruned to eliminate duplicates Z: 13 12.672 1.968 0.699 0.516 0.750 0.583 CA 1.436 13 residues pruned to eliminate duplicates Z: 9 7.554 1.754 0.652 0.681 0.875 0.625 CB 0.891 8 residues pruned to eliminate duplicates Z: 41 30.569 2.110 0.658 0.536 0.950 0.575 CB 1.405 41 residues pruned to eliminate duplicates 6 1.262 1.293 0.211 0.416 0.800 0.400 CB 0.492 ? Z: 7 11.740 2.011 0.473 0.768 1.000 0.833 CA 1.277 7 residues pruned to eliminate duplicates Z: 6 7.144 1.791 0.287 0.778 1.000 1.000 CB 1.085 Z: 9 3.521 1.619 -0.153 0.632 0.875 0.500 CB 0.916 Z: 13 25.648 2.123 0.652 0.913 1.000 0.833 CB 1.494 13 residues pruned to eliminate duplicates Z: 35 34.172 2.143 0.737 0.604 0.941 0.794 CB 1.516 35 residues pruned to eliminate duplicates Z: 8 9.750 1.689 0.544 0.903 1.000 0.429 CB 1.008 8 residues pruned to eliminate duplicates Z: 7 2.776 1.805 -0.380 0.709 1.000 0.833 CB 0.838 Z: 23 25.744 2.096 0.522 0.646 0.909 0.636 CA 1.651 23 residues pruned to eliminate duplicates Z: 14 7.086 1.652 0.347 0.503 0.923 0.692 N 0.954 14 residues pruned to eliminate duplicates Z: 7 8.771 1.808 0.330 0.849 1.000 0.167 CB 1.103 8 residues pruned to eliminate duplicates Z: 20 20.607 2.066 0.589 0.510 0.947 0.526 CA 1.506 20 residues pruned to eliminate duplicates Z: 57 24.913 2.070 0.466 0.428 0.911 0.518 CB 1.298 57 residues pruned to eliminate duplicates Z: 8 4.946 1.518 0.321 0.587 0.857 0.571 CA 1.001 8 residues pruned to eliminate duplicates Z: 6 12.693 2.038 0.385 0.845 1.000 0.600 CB 1.496 6 residues pruned to eliminate duplicates Z: 14 9.179 1.722 0.169 0.485 0.923 0.462 CB 1.392 14 residues pruned to eliminate duplicates Z: 13 12.866 1.897 0.333 0.552 1.000 0.833 CB 1.396 13 residues pruned to eliminate duplicates Z: 9 4.430 1.433 0.267 0.522 0.875 0.625 N 0.965 Z: 22 32.321 2.122 0.717 0.644 1.000 0.714 CB 1.692 22 residues pruned to eliminate duplicates Z: 10 8.965 1.883 0.829 0.566 0.778 0.778 CB 1.047 10 residues pruned to eliminate duplicates Z: 31 24.915 2.068 0.506 0.624 0.867 0.700 CA 1.500 31 residues pruned to eliminate duplicates Z: 16 14.826 1.892 0.527 0.516 0.867 0.667 CB 1.505 16 residues pruned to eliminate duplicates Z: 44 36.221 2.171 0.605 0.562 0.977 0.581 CB 1.528 44 residues pruned to eliminate duplicates Z: 10 16.387 2.097 0.615 0.742 1.000 0.778 CB 1.299 10 residues pruned to eliminate duplicates Z: 14 9.429 1.868 0.590 0.269 0.923 0.462 CB 1.240 14 residues pruned to eliminate duplicates Z: 8 5.357 1.479 0.212 0.879 1.000 0.857 CB 0.819 8 residues pruned to eliminate duplicates Z: 11 17.422 2.154 0.471 0.607 1.000 0.800 CB 1.570 11 residues pruned to eliminate duplicates Z: 7 2.301 1.496 -0.220 0.383 1.000 0.333 CB 0.912 6 residues pruned to eliminate duplicates Z: 6 2.439 1.253 0.595 0.298 0.800 0.400 N 0.855 Z: 13 14.100 1.838 0.638 0.578 1.000 0.583 CB 1.254 15 residues pruned to eliminate duplicates Z: 9 4.903 1.478 0.048 0.624 0.875 0.625 O 1.137 6 residues pruned to eliminate duplicates Z: 10 13.636 2.074 0.491 0.636 0.889 0.889 CB 1.455 10 residues pruned to eliminate duplicates Z: 8 6.822 1.817 0.218 0.754 0.857 0.571 CB 1.084 8 residues pruned to eliminate duplicates 7 0.900 1.663 -0.151 0.547 0.667 0.333 CB 0.373 ? Using tripeptides from previous cycle as seeds Z: 6 3.851 1.423 0.976 0.436 0.800 0.400 CA 0.818 6 residues pruned to eliminate duplicates Z: 11 16.769 2.019 0.713 0.596 1.000 0.800 CB 1.399 11 residues pruned to eliminate duplicates Z: 6 4.688 1.399 0.476 0.356 1.000 0.600 CA 1.186 6 residues pruned to eliminate duplicates Z: 12 18.732 2.144 0.241 0.898 1.000 0.909 CA 1.518 12 residues pruned to eliminate duplicates Z: 21 35.795 2.232 0.792 0.645 1.000 0.750 CA 1.748 21 residues pruned to eliminate duplicates Z: 12 19.424 2.127 0.234 0.906 1.000 0.909 CB 1.588 12 residues pruned to eliminate duplicates Z: 24 28.900 2.120 0.623 0.658 0.957 0.652 CB 1.581 24 residues pruned to eliminate duplicates Z: 22 32.839 2.160 0.771 0.610 1.000 0.619 CA 1.689 22 residues pruned to eliminate duplicates Z: 21 35.741 2.237 0.785 0.661 1.000 0.650 CA 1.723 21 residues pruned to eliminate duplicates Z: 11 24.326 2.244 0.375 0.897 1.000 0.700 CB 1.784 11 residues pruned to eliminate duplicates Z: 21 35.792 2.230 0.826 0.647 1.000 0.700 CB 1.713 21 residues pruned to eliminate duplicates Z: 13 17.521 2.067 0.479 0.796 0.917 0.667 CA 1.393 13 residues pruned to eliminate duplicates Z: 34 29.418 2.093 0.548 0.580 0.970 0.636 CB 1.508 32 residues pruned to eliminate duplicates Z: 14 24.315 2.281 0.380 0.766 1.000 0.769 CA 1.692 14 residues pruned to eliminate duplicates Z: 22 36.171 2.186 0.870 0.659 1.000 0.762 CA 1.666 22 residues pruned to eliminate duplicates Z: 22 35.688 2.177 0.789 0.678 1.000 0.714 CB 1.697 22 residues pruned to eliminate duplicates Z: 22 31.511 2.127 0.722 0.656 1.000 0.857 CB 1.624 22 residues pruned to eliminate duplicates Z: 21 32.283 2.139 0.850 0.651 1.000 0.650 CA 1.585 21 residues pruned to eliminate duplicates Z: 21 33.048 2.224 0.639 0.656 1.000 0.900 CA 1.753 21 residues pruned to eliminate duplicates Z: 29 25.293 2.046 0.605 0.504 0.929 0.714 CB 1.561 36 residues pruned to eliminate duplicates Z: 13 33.375 2.189 0.962 0.840 1.000 0.833 CA 1.674 13 residues pruned to eliminate duplicates Z: 14 28.469 2.051 0.952 0.820 1.000 1.000 CB 1.494 14 residues pruned to eliminate duplicates Z: 24 36.617 2.161 1.098 0.592 0.957 0.783 CB 1.613 24 residues pruned to eliminate duplicates Z: 24 38.887 2.176 1.121 0.605 0.957 0.739 CB 1.663 23 residues pruned to eliminate duplicates Z: 13 30.353 2.135 0.891 0.928 1.000 0.667 CB 1.520 14 residues pruned to eliminate duplicates Z: 11 31.914 2.294 0.726 0.921 1.000 0.600 CB 1.794 11 residues pruned to eliminate duplicates Z: 35 44.435 2.247 1.012 0.640 1.000 0.824 CB 1.479 35 residues pruned to eliminate duplicates Z: 22 38.232 2.276 0.955 0.610 1.000 0.524 CB 1.689 22 residues pruned to eliminate duplicates Z: 24 33.681 2.172 1.005 0.582 0.957 0.522 CB 1.558 24 residues pruned to eliminate duplicates Z: 24 38.626 2.153 1.187 0.624 0.957 0.696 CB 1.591 24 residues pruned to eliminate duplicates Z: 23 42.094 2.250 1.268 0.592 1.000 0.636 CB 1.610 23 residues pruned to eliminate duplicates Z: 22 46.776 2.275 1.230 0.675 1.000 0.762 CB 1.713 22 residues pruned to eliminate duplicates Z: 23 36.365 2.222 0.962 0.620 0.955 0.727 CB 1.663 23 residues pruned to eliminate duplicates Z: 25 34.783 2.111 1.031 0.546 1.000 0.708 CB 1.584 25 residues pruned to eliminate duplicates Z: 22 40.855 2.277 0.964 0.664 1.000 0.762 CB 1.713 22 residues pruned to eliminate duplicates Z: 23 33.872 2.181 0.837 0.581 0.955 0.727 CB 1.747 23 residues pruned to eliminate duplicates Z: 23 35.000 2.206 0.742 0.640 1.000 0.818 CB 1.703 23 residues pruned to eliminate duplicates Z: 24 32.842 2.145 0.865 0.588 0.957 0.870 CB 1.644 24 residues pruned to eliminate duplicates Z: 35 42.581 2.234 0.961 0.595 0.971 0.824 CB 1.569 35 residues pruned to eliminate duplicates Z: 23 40.213 2.227 1.146 0.595 1.000 0.727 CB 1.638 23 residues pruned to eliminate duplicates Z: 34 43.043 2.252 0.881 0.658 0.970 0.848 CB 1.575 34 residues pruned to eliminate duplicates Z: 35 42.708 2.219 0.955 0.621 0.971 0.853 CB 1.551 35 residues pruned to eliminate duplicates Z: 23 35.699 2.204 0.932 0.630 1.000 0.818 CB 1.581 23 residues pruned to eliminate duplicates Z: 34 42.924 2.245 0.867 0.639 0.970 0.818 CB 1.614 34 residues pruned to eliminate duplicates Z: 11 23.543 2.323 0.504 0.687 1.000 0.800 CB 1.796 11 residues pruned to eliminate duplicates Z: 12 18.559 2.217 0.546 0.603 1.000 0.909 CB 1.481 12 residues pruned to eliminate duplicates Z: 35 40.242 2.189 0.929 0.609 0.971 0.853 CB 1.518 35 residues pruned to eliminate duplicates Z: 15 14.369 1.978 0.468 0.485 0.929 0.786 CB 1.447 15 residues pruned to eliminate duplicates Z: 36 39.570 2.186 0.838 0.614 0.971 0.857 CB 1.538 36 residues pruned to eliminate duplicates Z: 13 17.633 2.231 0.532 0.572 0.917 0.833 CB 1.516 13 residues pruned to eliminate duplicates Z: 34 45.759 2.248 0.977 0.633 1.000 0.848 CB 1.581 34 residues pruned to eliminate duplicates Z: 11 20.734 2.280 0.585 0.624 1.000 0.800 CB 1.614 11 residues pruned to eliminate duplicates Z: 12 18.991 2.238 0.609 0.534 1.000 0.909 CB 1.537 12 residues pruned to eliminate duplicates Z: 35 42.671 2.254 0.913 0.598 0.971 0.882 CB 1.592 35 residues pruned to eliminate duplicates Z: 22 12.658 1.942 0.539 0.381 0.762 0.524 CB 1.377 22 residues pruned to eliminate duplicates Z: 50 30.927 2.146 0.548 0.479 0.918 0.551 CB 1.479 50 residues pruned to eliminate duplicates Z: 47 28.387 2.096 0.542 0.532 0.870 0.652 CB 1.444 47 residues pruned to eliminate duplicates Z: 10 8.640 2.057 0.473 0.351 0.778 0.222 CB 1.436 10 residues pruned to eliminate duplicates Z: 9 5.651 1.899 0.575 0.285 0.750 0.375 CB 1.135 9 residues pruned to eliminate duplicates Z: 9 5.126 1.980 0.560 0.274 0.750 0.375 CB 1.011 9 residues pruned to eliminate duplicates Z: 82 48.293 2.188 0.675 0.530 0.938 0.593 CB 1.515 82 residues pruned to eliminate duplicates Z: 105 57.159 2.192 0.647 0.563 0.952 0.596 CB 1.535 105 residues pruned to eliminate duplicates Z: 57 44.808 2.190 0.760 0.555 0.982 0.696 CB 1.499 57 residues pruned to eliminate duplicates Z: 16 10.204 1.735 0.726 0.366 0.933 0.800 CB 1.088 16 residues pruned to eliminate duplicates Z: 34 24.198 2.040 0.549 0.634 0.909 0.636 CB 1.294 34 residues pruned to eliminate duplicates Z: 25 25.504 2.006 0.625 0.662 0.958 0.792 CB 1.435 25 residues pruned to eliminate duplicates Z: 50 37.431 2.176 0.666 0.542 0.959 0.653 CB 1.476 50 residues pruned to eliminate duplicates Z: 113 57.045 2.167 0.626 0.569 0.929 0.714 CB 1.542 113 residues pruned to eliminate duplicates Z: 56 37.180 2.197 0.655 0.527 0.891 0.636 CB 1.507 56 residues pruned to eliminate duplicates Z: 98 53.533 2.190 0.638 0.563 0.918 0.691 CB 1.553 98 residues pruned to eliminate duplicates Z: 64 38.892 2.171 0.667 0.503 0.937 0.619 CB 1.441 64 residues pruned to eliminate duplicates Z: 23 29.183 2.068 0.639 0.687 1.000 0.727 CB 1.547 23 residues pruned to eliminate duplicates Z: 33 20.649 1.962 0.582 0.559 0.906 0.562 CB 1.226 33 residues pruned to eliminate duplicates Z: 68 47.713 2.221 0.739 0.509 0.955 0.627 CB 1.566 68 residues pruned to eliminate duplicates Z: 116 54.881 2.179 0.578 0.539 0.930 0.661 CB 1.539 116 residues pruned to eliminate duplicates Z: 47 43.044 2.255 0.742 0.531 0.978 0.565 CB 1.603 47 residues pruned to eliminate duplicates Z: 71 49.687 2.198 0.770 0.554 0.914 0.600 CB 1.584 71 residues pruned to eliminate duplicates Z: 57 38.869 2.210 0.652 0.528 0.929 0.643 CB 1.491 57 residues pruned to eliminate duplicates Z: 37 36.850 2.289 0.639 0.511 0.917 0.611 CB 1.766 37 residues pruned to eliminate duplicates Z: 41 24.094 2.035 0.456 0.569 0.925 0.525 CB 1.301 41 residues pruned to eliminate duplicates Z: 57 36.207 2.175 0.614 0.494 0.911 0.554 CB 1.524 57 residues pruned to eliminate duplicates Z: 25 17.442 1.975 0.349 0.588 0.958 0.583 CB 1.282 25 residues pruned to eliminate duplicates Z: 84 50.260 2.223 0.604 0.518 0.952 0.639 CB 1.597 84 residues pruned to eliminate duplicates Z: 73 54.902 2.252 0.870 0.532 0.917 0.694 CB 1.625 73 residues pruned to eliminate duplicates Z: 33 15.675 1.861 0.503 0.412 0.875 0.500 CB 1.241 33 residues pruned to eliminate duplicates Z: 80 55.404 2.257 0.654 0.547 0.987 0.671 CB 1.616 80 residues pruned to eliminate duplicates Z: 57 37.875 2.191 0.688 0.525 0.911 0.679 CB 1.467 57 residues pruned to eliminate duplicates Z: 86 54.011 2.227 0.660 0.540 0.941 0.624 CB 1.619 86 residues pruned to eliminate duplicates Z: 106 53.874 2.184 0.608 0.553 0.943 0.695 CB 1.508 106 residues pruned to eliminate duplicates Z: 54 47.089 2.283 0.803 0.529 0.925 0.698 CB 1.652 54 residues pruned to eliminate duplicates Z: 47 39.198 2.253 0.749 0.513 0.935 0.565 CB 1.549 47 residues pruned to eliminate duplicates Z: 116 51.100 2.229 0.496 0.489 0.922 0.565 CB 1.567 116 residues pruned to eliminate duplicates Z: 64 42.064 2.152 0.741 0.508 0.889 0.635 CB 1.578 64 residues pruned to eliminate duplicates Z: 48 35.554 2.218 0.614 0.508 0.936 0.574 CB 1.535 48 residues pruned to eliminate duplicates Z: 48 36.955 2.215 0.640 0.492 0.957 0.574 CB 1.562 48 residues pruned to eliminate duplicates Z: 84 51.215 2.241 0.564 0.547 0.928 0.639 CB 1.651 84 residues pruned to eliminate duplicates Z: 56 39.087 2.202 0.618 0.509 0.964 0.673 CB 1.521 56 residues pruned to eliminate duplicates Z: 85 54.654 2.232 0.667 0.555 0.929 0.667 CB 1.637 85 residues pruned to eliminate duplicates Z: 37 33.623 2.240 0.663 0.509 0.917 0.639 CB 1.626 37 residues pruned to eliminate duplicates Z: 56 36.236 2.181 0.666 0.497 0.927 0.600 CB 1.454 56 residues pruned to eliminate duplicates Z: 57 36.169 2.209 0.617 0.527 0.929 0.714 CB 1.419 57 residues pruned to eliminate duplicates Z: 103 50.496 2.167 0.595 0.523 0.912 0.637 CB 1.551 103 residues pruned to eliminate duplicates Z: 61 35.381 2.185 0.511 0.520 0.883 0.667 CB 1.534 61 residues pruned to eliminate duplicates Z: 57 35.684 2.194 0.648 0.506 0.893 0.607 CB 1.468 57 residues pruned to eliminate duplicates Z: 84 53.086 2.208 0.682 0.528 0.952 0.602 CB 1.603 84 residues pruned to eliminate duplicates Z: 90 43.730 2.204 0.589 0.492 0.910 0.506 CB 1.466 90 residues pruned to eliminate duplicates Z: 68 48.143 2.203 0.690 0.553 0.925 0.627 CB 1.622 68 residues pruned to eliminate duplicates Z: 47 37.977 2.252 0.662 0.522 0.957 0.609 CB 1.531 47 residues pruned to eliminate duplicates Z: 70 32.584 2.139 0.550 0.467 0.913 0.609 CB 1.341 70 residues pruned to eliminate duplicates Z: 47 35.510 2.230 0.572 0.507 0.935 0.609 CB 1.586 47 residues pruned to eliminate duplicates Z: 85 46.877 2.220 0.508 0.526 0.952 0.631 CB 1.564 85 residues pruned to eliminate duplicates Z: 56 37.833 2.196 0.585 0.504 0.964 0.564 CB 1.516 56 residues pruned to eliminate duplicates Z: 88 51.696 2.234 0.591 0.556 0.943 0.690 CB 1.567 88 residues pruned to eliminate duplicates Z: 95 55.117 2.199 0.613 0.545 0.968 0.628 CB 1.584 95 residues pruned to eliminate duplicates Z: 79 49.131 2.242 0.589 0.559 0.910 0.705 CB 1.619 79 residues pruned to eliminate duplicates Z: 79 55.479 2.255 0.634 0.582 0.962 0.718 CB 1.640 79 residues pruned to eliminate duplicates Z: 95 55.632 2.222 0.586 0.584 0.947 0.702 CB 1.586 95 residues pruned to eliminate duplicates Z: 58 43.812 2.193 0.630 0.561 0.947 0.667 CB 1.615 58 residues pruned to eliminate duplicates Z: 83 58.147 2.251 0.728 0.579 0.939 0.744 CB 1.630 83 residues pruned to eliminate duplicates Z: 50 44.714 2.188 0.651 0.634 0.980 0.755 CB 1.591 50 residues pruned to eliminate duplicates Z: 58 44.097 2.189 0.642 0.607 0.912 0.649 CB 1.609 58 residues pruned to eliminate duplicates Z: 105 59.486 2.185 0.693 0.590 0.962 0.644 CB 1.505 105 residues pruned to eliminate duplicates Z: 86 53.881 2.194 0.646 0.571 0.929 0.624 CB 1.626 86 residues pruned to eliminate duplicates Z: 51 41.446 2.170 0.616 0.639 0.920 0.700 CB 1.595 51 residues pruned to eliminate duplicates Z: 93 44.865 2.124 0.624 0.525 0.891 0.554 CB 1.485 93 residues pruned to eliminate duplicates Z: 90 43.927 2.113 0.649 0.519 0.910 0.573 CB 1.441 90 residues pruned to eliminate duplicates Z: 61 44.591 2.152 0.719 0.573 0.917 0.650 CB 1.582 61 residues pruned to eliminate duplicates Z: 50 45.863 2.189 0.716 0.636 0.959 0.694 CB 1.601 50 residues pruned to eliminate duplicates Z: 50 46.043 2.191 0.712 0.648 0.939 0.735 CB 1.627 50 residues pruned to eliminate duplicates Z: 51 45.156 2.188 0.734 0.618 0.960 0.720 CB 1.569 51 residues pruned to eliminate duplicates Z: 96 57.505 2.200 0.683 0.583 0.947 0.674 CB 1.553 96 residues pruned to eliminate duplicates Z: 58 49.749 2.188 0.753 0.656 0.965 0.719 CB 1.540 58 residues pruned to eliminate duplicates Z: 117 58.775 2.185 0.660 0.518 0.957 0.560 CB 1.545 117 residues pruned to eliminate duplicates Z: 50 44.447 2.170 0.757 0.615 0.939 0.633 CB 1.591 50 residues pruned to eliminate duplicates Z: 84 59.079 2.221 0.803 0.582 0.928 0.663 CB 1.613 84 residues pruned to eliminate duplicates Z: 83 62.788 2.238 0.809 0.575 0.963 0.622 CB 1.654 83 residues pruned to eliminate duplicates Z: 58 42.238 2.172 0.654 0.538 0.930 0.702 CB 1.613 58 residues pruned to eliminate duplicates Z: 106 54.246 2.211 0.677 0.523 0.895 0.590 CB 1.559 106 residues pruned to eliminate duplicates Z: 60 47.912 2.137 0.798 0.615 0.932 0.627 CB 1.562 60 residues pruned to eliminate duplicates Z: 26 33.356 2.209 0.688 0.609 0.960 0.760 CA 1.681 26 residues pruned to eliminate duplicates Z: 30 30.026 2.128 0.597 0.580 0.966 0.586 CB 1.573 30 residues pruned to eliminate duplicates Z: 27 28.528 2.189 0.647 0.602 0.885 0.769 CB 1.591 27 residues pruned to eliminate duplicates Z: 31 27.366 2.153 0.604 0.501 0.867 0.700 CA 1.667 31 residues pruned to eliminate duplicates Z: 92 61.927 2.255 0.708 0.582 0.923 0.615 CB 1.688 92 residues pruned to eliminate duplicates Z: 93 57.482 2.191 0.663 0.566 0.957 0.609 CB 1.614 93 residues pruned to eliminate duplicates Z: 47 28.789 2.168 0.624 0.467 0.848 0.565 CB 1.470 47 residues pruned to eliminate duplicates Z: 82 47.170 2.165 0.628 0.556 0.938 0.568 CB 1.501 82 residues pruned to eliminate duplicates Z: 49 43.324 2.168 0.758 0.629 0.938 0.688 CB 1.550 49 residues pruned to eliminate duplicates Z: 87 53.569 2.224 0.719 0.567 0.895 0.674 CB 1.582 87 residues pruned to eliminate duplicates Z: 27 29.573 2.178 0.653 0.602 0.923 0.692 CB 1.584 27 residues pruned to eliminate duplicates Z: 54 32.377 2.184 0.550 0.480 0.887 0.547 CB 1.512 54 residues pruned to eliminate duplicates Z: 112 66.030 2.225 0.746 0.544 0.946 0.604 CB 1.633 112 residues pruned to eliminate duplicates Z: 28 34.007 2.207 0.778 0.576 0.963 0.593 CB 1.610 28 residues pruned to eliminate duplicates Z: 26 32.952 2.212 0.748 0.575 0.960 0.720 CB 1.652 26 residues pruned to eliminate duplicates Z: 108 53.286 2.154 0.660 0.565 0.925 0.607 CB 1.462 108 residues pruned to eliminate duplicates Z: 95 59.313 2.208 0.702 0.607 0.947 0.660 CB 1.553 95 residues pruned to eliminate duplicates Z: 112 62.935 2.186 0.755 0.565 0.955 0.640 CB 1.531 112 residues pruned to eliminate duplicates Z: 69 47.862 2.140 0.768 0.609 0.926 0.618 CB 1.494 69 residues pruned to eliminate duplicates Z: 60 31.214 2.188 0.481 0.440 0.898 0.508 CB 1.485 60 residues pruned to eliminate duplicates Z: 61 25.829 2.103 0.438 0.417 0.850 0.483 CB 1.415 61 residues pruned to eliminate duplicates Z: 92 62.434 2.256 0.709 0.595 0.945 0.615 CB 1.640 92 residues pruned to eliminate duplicates Z: 113 59.787 2.191 0.701 0.562 0.938 0.616 CB 1.523 113 residues pruned to eliminate duplicates Z: 13 18.343 2.104 0.424 0.623 1.000 0.583 CB 1.574 13 residues pruned to eliminate duplicates Z: 41 18.003 2.089 0.317 0.389 0.850 0.450 CB 1.370 41 residues pruned to eliminate duplicates Z: 91 61.016 2.238 0.697 0.559 0.967 0.622 CB 1.653 91 residues pruned to eliminate duplicates Z: 77 44.374 2.182 0.648 0.546 0.895 0.605 CB 1.512 77 residues pruned to eliminate duplicates Z: 36 20.125 2.144 0.330 0.397 0.914 0.429 CB 1.454 36 residues pruned to eliminate duplicates Z: 70 46.775 2.185 0.683 0.570 0.928 0.638 CB 1.543 70 residues pruned to eliminate duplicates Z: 138 59.727 2.178 0.661 0.513 0.934 0.540 CB 1.491 138 residues pruned to eliminate duplicates Z: 21 12.850 2.014 0.407 0.348 0.900 0.350 CB 1.329 21 residues pruned to eliminate duplicates Z: 129 57.938 2.156 0.661 0.507 0.938 0.562 CB 1.516 129 residues pruned to eliminate duplicates Z: 25 13.364 2.076 0.335 0.338 0.875 0.375 CB 1.342 25 residues pruned to eliminate duplicates Z: 90 37.395 2.146 0.540 0.440 0.910 0.483 CB 1.402 90 residues pruned to eliminate duplicates Z: 24 10.014 2.003 0.440 0.319 0.739 0.304 CB 1.195 24 residues pruned to eliminate duplicates Z: 21 11.391 2.069 0.419 0.297 0.800 0.450 CB 1.361 21 residues pruned to eliminate duplicates Z: 32 17.724 2.069 0.482 0.395 0.871 0.516 CB 1.332 32 residues pruned to eliminate duplicates Z: 26 14.938 2.091 0.441 0.390 0.920 0.480 CB 1.211 26 residues pruned to eliminate duplicates Z: 22 12.556 2.033 0.588 0.357 0.857 0.429 CB 1.155 22 residues pruned to eliminate duplicates Z: 20 10.005 2.131 0.276 0.364 0.842 0.526 CB 1.160 20 residues pruned to eliminate duplicates Z: 20 12.444 2.059 0.521 0.360 0.789 0.368 CB 1.343 20 residues pruned to eliminate duplicates Z: 26 15.603 2.123 0.453 0.374 0.920 0.400 CB 1.258 26 residues pruned to eliminate duplicates Z: 26 13.486 2.139 0.360 0.375 0.880 0.440 CB 1.203 26 residues pruned to eliminate duplicates Z: 25 15.044 2.099 0.518 0.390 0.875 0.500 CB 1.238 25 residues pruned to eliminate duplicates Z: 22 14.197 2.082 0.495 0.365 0.857 0.429 CB 1.342 22 residues pruned to eliminate duplicates Z: 127 62.397 2.198 0.697 0.558 0.944 0.675 CB 1.492 127 residues pruned to eliminate duplicates Z: 27 16.312 2.042 0.625 0.435 0.885 0.423 CB 1.166 27 residues pruned to eliminate duplicates Z: 25 17.078 2.134 0.544 0.431 0.833 0.458 CB 1.364 25 residues pruned to eliminate duplicates Z: 10 19.346 2.142 0.734 0.682 1.000 0.667 CB 1.469 10 residues pruned to eliminate duplicates Z: 26 16.082 2.084 0.511 0.434 0.840 0.600 CB 1.301 26 residues pruned to eliminate duplicates Z: 11 15.069 2.087 0.554 0.660 0.900 0.700 CB 1.407 11 residues pruned to eliminate duplicates Z: 10 12.570 1.992 0.739 0.499 0.889 0.778 CB 1.362 10 residues pruned to eliminate duplicates Z: 11 13.243 2.023 0.533 0.535 0.900 0.700 CB 1.450 11 residues pruned to eliminate duplicates Z: 27 19.503 2.036 0.518 0.425 0.885 0.577 CB 1.513 28 residues pruned to eliminate duplicates Z: 7 2.545 1.440 -0.069 0.422 1.000 0.833 CA 0.840 7 residues pruned to eliminate duplicates Z: 15 14.487 2.072 0.492 0.356 0.929 0.500 CA 1.576 15 residues pruned to eliminate duplicates Z: 12 12.108 2.003 0.626 0.368 0.909 0.455 CA 1.421 12 residues pruned to eliminate duplicates Z: 17 13.010 2.051 0.533 0.395 0.750 0.312 CA 1.541 17 residues pruned to eliminate duplicates Z: 18 15.713 1.896 0.771 0.442 0.824 0.471 CA 1.463 18 residues pruned to eliminate duplicates Z: 15 14.533 1.907 0.711 0.521 0.857 0.500 CA 1.361 11 residues pruned to eliminate duplicates Z: 6 3.524 1.778 0.673 0.236 0.800 0.600 CB 0.900 6 residues pruned to eliminate duplicates Z: 16 21.787 2.112 0.893 0.519 0.867 0.600 CA 1.592 16 residues pruned to eliminate duplicates Z: 13 13.778 1.942 0.552 0.530 0.833 0.750 CA 1.537 13 residues pruned to eliminate duplicates Z: 17 15.014 1.950 0.699 0.451 0.875 0.625 CB 1.361 17 residues pruned to eliminate duplicates Z: 13 5.983 1.771 0.494 0.486 0.917 0.500 CB 0.722 13 residues pruned to eliminate duplicates Z: 22 13.948 1.944 0.397 0.558 0.857 0.714 CB 1.235 23 residues pruned to eliminate duplicates Z: 8 6.307 1.792 0.183 0.753 1.000 0.429 CB 0.897 8 residues pruned to eliminate duplicates Z: 12 7.018 1.831 0.550 0.537 0.909 0.545 CB 0.791 12 residues pruned to eliminate duplicates Z: 28 11.579 1.783 0.355 0.520 0.815 0.556 CB 1.110 28 residues pruned to eliminate duplicates Z: 49 34.872 2.134 0.603 0.530 0.958 0.583 CB 1.490 48 residues pruned to eliminate duplicates Z: 8 9.544 1.711 0.485 0.828 1.000 0.571 CB 1.069 8 residues pruned to eliminate duplicates Z: 24 16.728 1.862 0.599 0.576 0.826 0.478 CB 1.319 24 residues pruned to eliminate duplicates Z: 8 8.551 1.707 0.344 0.768 1.000 0.429 CB 1.111 8 residues pruned to eliminate duplicates Z: 21 22.891 1.942 0.609 0.716 0.950 0.550 CA 1.419 21 residues pruned to eliminate duplicates Z: 22 17.813 1.926 0.586 0.633 0.857 0.476 CB 1.310 22 residues pruned to eliminate duplicates Z: 21 21.399 1.969 0.698 0.656 0.900 0.450 CB 1.376 22 residues pruned to eliminate duplicates Z: 9 8.068 1.693 0.415 0.779 0.875 0.375 CB 1.065 9 residues pruned to eliminate duplicates Z: 21 19.219 2.002 0.549 0.614 0.900 0.500 CB 1.382 21 residues pruned to eliminate duplicates Z: 12 18.114 2.198 0.638 0.529 0.909 0.545 CA 1.621 12 residues pruned to eliminate duplicates Z: 22 17.980 1.939 0.553 0.593 0.905 0.619 CB 1.317 22 residues pruned to eliminate duplicates Z: 87 36.996 2.054 0.440 0.515 0.895 0.570 CB 1.484 87 residues pruned to eliminate duplicates Z: 13 20.317 2.223 0.734 0.691 0.833 0.750 CA 1.533 13 residues pruned to eliminate duplicates Z: 23 20.643 1.976 0.602 0.656 0.864 0.455 CB 1.393 23 residues pruned to eliminate duplicates Z: 48 32.712 2.122 0.606 0.514 0.915 0.532 CB 1.509 48 residues pruned to eliminate duplicates Z: 25 20.083 1.835 0.684 0.597 0.917 0.625 CB 1.319 23 residues pruned to eliminate duplicates Z: 7 7.515 1.543 0.654 0.535 1.000 0.667 C 1.161 7 residues pruned to eliminate duplicates Z: 31 28.297 2.190 0.726 0.426 0.967 0.500 CB 1.526 31 residues pruned to eliminate duplicates Z: 53 43.058 2.203 0.707 0.505 0.942 0.712 CB 1.676 42 residues pruned to eliminate duplicates Z: 6 9.739 2.399 0.716 0.401 0.800 0.400 CB 1.468 Z: 48 29.611 2.138 0.451 0.479 0.936 0.447 CB 1.518 54 residues pruned to eliminate duplicates Z: 49 34.174 2.156 0.551 0.508 0.958 0.583 CB 1.527 49 residues pruned to eliminate duplicates Z: 47 35.241 2.153 0.637 0.518 0.957 0.652 CB 1.515 47 residues pruned to eliminate duplicates Z: 59 35.310 2.179 0.591 0.443 0.879 0.569 CA 1.614 40 residues pruned to eliminate duplicates Z: 8 13.556 1.819 1.109 0.463 1.000 0.143 CB 1.388 8 residues pruned to eliminate duplicates Z: 28 30.134 2.225 0.698 0.454 0.926 0.593 CA 1.738 28 residues pruned to eliminate duplicates Z: 47 31.952 2.150 0.638 0.478 0.913 0.478 CB 1.498 47 residues pruned to eliminate duplicates Z: 73 44.765 2.156 0.534 0.560 0.944 0.625 CB 1.594 73 residues pruned to eliminate duplicates Z: 29 23.769 2.271 0.653 0.420 0.786 0.536 CB 1.656 29 residues pruned to eliminate duplicates Z: 35 24.018 2.166 0.628 0.402 0.794 0.529 CB 1.630 35 residues pruned to eliminate duplicates Z: 41 33.974 2.201 0.729 0.515 0.875 0.625 CB 1.589 41 residues pruned to eliminate duplicates Z: 29 26.925 2.224 0.611 0.480 0.893 0.607 CB 1.622 29 residues pruned to eliminate duplicates Z: 48 32.809 2.151 0.560 0.519 0.894 0.553 CB 1.566 48 residues pruned to eliminate duplicates Z: 48 31.983 2.161 0.605 0.508 0.872 0.660 CB 1.529 48 residues pruned to eliminate duplicates Z: 48 34.563 2.124 0.645 0.536 0.894 0.596 CB 1.560 48 residues pruned to eliminate duplicates Z: 48 33.926 2.129 0.616 0.531 0.936 0.617 CB 1.492 48 residues pruned to eliminate duplicates Z: 46 27.703 2.071 0.583 0.494 0.844 0.489 CB 1.501 46 residues pruned to eliminate duplicates Z: 80 45.107 2.131 0.603 0.533 0.924 0.671 CB 1.556 62 residues pruned to eliminate duplicates Z: 6 3.377 1.478 0.314 0.276 1.000 0.800 CA 1.002 6 residues pruned to eliminate duplicates Z: 48 40.772 2.255 0.597 0.532 0.936 0.553 CB 1.709 48 residues pruned to eliminate duplicates Z: 29 33.314 2.174 0.517 0.653 1.000 0.786 CA 1.655 29 residues pruned to eliminate duplicates Z: 67 37.054 2.122 0.491 0.521 0.894 0.561 CB 1.580 67 residues pruned to eliminate duplicates Z: 80 46.297 2.137 0.503 0.582 0.962 0.646 CB 1.558 80 residues pruned to eliminate duplicates Z: 63 38.954 2.143 0.510 0.541 0.903 0.710 CB 1.627 63 residues pruned to eliminate duplicates Z: 92 43.845 2.082 0.478 0.552 0.934 0.571 CB 1.519 92 residues pruned to eliminate duplicates Z: 70 46.353 2.198 0.552 0.573 0.928 0.594 CB 1.644 70 residues pruned to eliminate duplicates Z: 28 28.738 2.143 0.534 0.633 0.926 0.704 CA 1.603 28 residues pruned to eliminate duplicates Z: 82 46.057 2.066 0.608 0.608 0.914 0.568 CB 1.521 82 residues pruned to eliminate duplicates Z: 29 29.509 2.071 0.657 0.628 0.929 0.500 CB 1.551 29 residues pruned to eliminate duplicates Z: 31 30.621 2.113 0.581 0.642 0.900 0.633 CB 1.629 31 residues pruned to eliminate duplicates Z: 41 25.882 1.984 0.481 0.560 0.850 0.450 CB 1.545 41 residues pruned to eliminate duplicates Z: 51 31.193 1.995 0.581 0.567 0.920 0.520 CB 1.425 51 residues pruned to eliminate duplicates Z: 81 42.830 2.120 0.545 0.539 0.900 0.600 CB 1.563 81 residues pruned to eliminate duplicates Z: 37 28.959 2.058 0.512 0.566 0.917 0.583 CA 1.587 37 residues pruned to eliminate duplicates Z: 73 46.768 2.151 0.601 0.579 0.958 0.639 CB 1.547 73 residues pruned to eliminate duplicates Z: 26 35.857 2.206 0.646 0.678 1.000 0.760 CA 1.677 26 residues pruned to eliminate duplicates Z: 77 41.950 2.113 0.605 0.475 0.934 0.500 CB 1.558 77 residues pruned to eliminate duplicates Z: 76 50.511 2.210 0.633 0.559 0.920 0.600 CB 1.659 73 residues pruned to eliminate duplicates Z: 19 35.535 2.224 0.787 0.774 0.944 0.611 CA 1.753 19 residues pruned to eliminate duplicates Z: 38 31.784 2.021 0.655 0.607 0.919 0.405 CA 1.536 38 residues pruned to eliminate duplicates Z: 36 29.301 2.056 0.566 0.612 0.886 0.486 CB 1.562 36 residues pruned to eliminate duplicates Z: 32 30.631 2.119 0.550 0.642 0.935 0.452 CB 1.568 32 residues pruned to eliminate duplicates Z: 24 14.865 1.799 0.482 0.540 0.913 0.522 CB 1.224 24 residues pruned to eliminate duplicates Z: 16 9.036 1.684 0.299 0.524 0.867 0.333 CA 1.202 16 residues pruned to eliminate duplicates Z: 15 10.220 1.808 0.155 0.548 0.929 0.357 CB 1.345 15 residues pruned to eliminate duplicates Z: 14 11.788 1.965 0.329 0.596 0.846 0.615 CB 1.350 14 residues pruned to eliminate duplicates Z: 60 45.380 2.173 0.627 0.577 0.932 0.576 CA 1.665 60 residues pruned to eliminate duplicates Z: 37 30.065 2.049 0.613 0.597 0.889 0.556 CA 1.556 37 residues pruned to eliminate duplicates Z: 81 48.440 2.145 0.619 0.579 0.913 0.613 CB 1.584 81 residues pruned to eliminate duplicates Z: 42 28.681 1.978 0.520 0.611 0.902 0.463 CB 1.487 42 residues pruned to eliminate duplicates Z: 72 49.362 2.181 0.626 0.580 0.944 0.549 CB 1.621 72 residues pruned to eliminate duplicates Z: 39 32.193 2.040 0.646 0.622 0.921 0.474 CB 1.505 39 residues pruned to eliminate duplicates Z: 60 38.475 2.150 0.490 0.580 0.898 0.593 CB 1.612 60 residues pruned to eliminate duplicates Z: 49 31.892 2.005 0.523 0.581 0.938 0.500 CB 1.487 49 residues pruned to eliminate duplicates Z: 11 8.522 1.690 0.427 0.491 0.900 0.500 CB 1.253 10 residues pruned to eliminate duplicates Z: 6 3.680 1.386 0.641 0.402 0.800 0.600 CA 1.003 6 residues pruned to eliminate duplicates Z: 9 16.264 1.972 0.818 0.745 1.000 0.750 CB 1.288 10 residues pruned to eliminate duplicates Z: 9 10.441 2.031 0.649 0.708 0.750 0.625 CA 1.217 14 residues pruned to eliminate duplicates Z: 9 13.305 2.075 0.611 0.844 0.875 0.625 CA 1.197 9 residues pruned to eliminate duplicates Z: 17 15.751 1.917 0.896 0.536 0.875 0.438 CB 1.195 11 residues pruned to eliminate duplicates Z: 8 16.344 2.239 0.982 0.762 0.857 0.429 CA 1.287 8 residues pruned to eliminate duplicates Z: 43 21.845 1.990 0.692 0.454 0.857 0.548 CB 1.225 43 residues pruned to eliminate duplicates Z: 17 17.239 1.913 0.683 0.612 0.938 0.562 CB 1.285 34 residues pruned to eliminate duplicates 306 residues left after pruning, divided into chains as follows: A: 6 B: 202 C: 98 CC for partial structure against native data = 34.71 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.428, Connect. = 0.731 for dens.mod. cycle 1 = 0.300, Contrast = 0.485, Connect. = 0.753 for dens.mod. cycle 2 = 0.300, Contrast = 0.572, Connect. = 0.782 for dens.mod. cycle 3 = 0.300, Contrast = 0.573, Connect. = 0.783 for dens.mod. cycle 4 = 0.300, Contrast = 0.579, Connect. = 0.786 for dens.mod. cycle 5 = 0.300, Contrast = 0.581, Connect. = 0.787 for dens.mod. cycle 6 = 0.300, Contrast = 0.584, Connect. = 0.789 for dens.mod. cycle 7 = 0.300, Contrast = 0.585, Connect. = 0.790 for dens.mod. cycle 8 = 0.300, Contrast = 0.586, Connect. = 0.791 for dens.mod. cycle 9 = 0.300, Contrast = 0.586, Connect. = 0.792 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1950 peaks > 0.5 sigma used to seed fragment search Space for about 448 unique residues taking solvent into account 430 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 27 17.343 2.044 0.480 0.479 0.885 0.462 CB 1.298 B: 40 27.401 2.219 0.540 0.431 0.897 0.513 CB 1.537 C: 17 25.843 2.256 0.276 0.868 0.938 0.875 CB 1.750 D: 40 28.859 2.211 0.656 0.436 0.923 0.436 CB 1.461 40 residues pruned to eliminate duplicates E: 16 27.560 2.299 0.329 0.927 0.933 0.867 CA 1.748 17 residues pruned to eliminate duplicates F: 12 23.512 2.161 0.459 0.918 1.000 0.727 CB 1.586 G: 33 35.005 2.202 0.658 0.602 0.969 0.688 CA 1.587 H: 13 15.284 2.065 0.590 0.623 0.917 0.583 CB 1.306 13 residues pruned to eliminate duplicates I: 16 30.029 2.260 0.352 0.927 1.000 0.800 CA 1.778 17 residues pruned to eliminate duplicates J: 31 27.277 2.167 0.679 0.553 0.867 0.700 CB 1.500 31 residues pruned to eliminate duplicates K: 16 39.068 2.285 0.790 0.889 1.000 0.667 CB 1.775 15 residues pruned to eliminate duplicates L: 34 42.635 2.235 0.780 0.674 1.000 0.879 CB 1.590 M: 8 17.715 2.150 0.416 0.882 1.000 0.571 CA 1.591 8 residues pruned to eliminate duplicates N: 18 26.460 2.132 0.515 0.911 0.882 0.765 CA 1.596 18 residues pruned to eliminate duplicates O: 10 12.767 2.175 0.304 0.870 0.667 0.667 CA 1.644 10 residues pruned to eliminate duplicates P: 13 29.938 2.198 0.714 0.907 1.000 0.750 CA 1.631 13 residues pruned to eliminate duplicates Q: 13 27.465 2.189 0.630 0.882 1.000 0.833 CB 1.608 13 residues pruned to eliminate duplicates R: 17 24.488 1.991 0.485 0.941 0.938 0.750 CB 1.533 S: 10 21.634 2.178 0.788 0.589 1.000 0.778 CB 1.700 10 residues pruned to eliminate duplicates T: 13 33.426 2.260 0.728 0.905 1.000 0.750 CB 1.758 13 residues pruned to eliminate duplicates U: 17 31.780 2.217 0.591 0.919 0.938 0.625 CB 1.693 15 residues pruned to eliminate duplicates V: 6 4.664 2.053 0.296 0.376 0.600 0.600 CB 1.491 W: 13 24.364 2.075 0.571 0.911 1.000 0.583 CA 1.529 13 residues pruned to eliminate duplicates X: 8 12.780 2.113 0.560 0.842 0.857 0.714 CA 1.274 8 residues pruned to eliminate duplicates Y: 104 58.402 2.207 0.570 0.564 0.971 0.709 CB 1.607 70 residues pruned to eliminate duplicates Z: 39 33.121 2.244 0.648 0.484 0.974 0.632 CB 1.516 40 residues pruned to eliminate duplicates Z: 8 13.393 2.065 0.529 0.580 1.000 0.714 CB 1.485 8 residues pruned to eliminate duplicates Z: 25 36.645 2.172 0.899 0.709 1.000 0.667 CB 1.500 25 residues pruned to eliminate duplicates Z: 13 22.437 2.056 0.470 0.934 1.000 0.583 CA 1.494 13 residues pruned to eliminate duplicates Z: 85 63.824 2.237 0.769 0.589 0.952 0.643 CB 1.696 85 residues pruned to eliminate duplicates Z: 13 15.668 2.011 0.203 0.812 0.917 0.417 CA 1.555 13 residues pruned to eliminate duplicates Z: 22 19.814 1.991 0.479 0.582 0.952 0.667 CB 1.425 13 residues pruned to eliminate duplicates Z: 13 31.396 2.195 0.775 0.914 1.000 0.750 CB 1.645 13 residues pruned to eliminate duplicates Z: 132 58.125 2.201 0.604 0.539 0.939 0.580 CB 1.475 112 residues pruned to eliminate duplicates Z: 16 34.218 2.318 0.638 0.942 0.933 0.533 CB 1.728 16 residues pruned to eliminate duplicates Z: 17 30.747 2.212 0.669 0.899 0.875 0.562 CA 1.701 17 residues pruned to eliminate duplicates Z: 9 13.783 1.981 0.875 0.539 0.875 0.750 CB 1.443 Z: 61 40.652 2.217 0.640 0.523 0.933 0.600 CB 1.512 61 residues pruned to eliminate duplicates Z: 128 62.526 2.233 0.605 0.553 0.945 0.622 CB 1.556 122 residues pruned to eliminate duplicates Z: 25 23.594 2.080 0.543 0.613 0.917 0.667 CB 1.470 25 residues pruned to eliminate duplicates Z: 11 8.466 1.937 0.168 0.600 0.800 0.400 CB 1.344 Z: 88 52.257 2.218 0.609 0.532 0.920 0.609 CB 1.654 88 residues pruned to eliminate duplicates Z: 9 13.383 1.820 0.429 0.801 1.000 0.625 CA 1.398 Z: 105 53.740 2.217 0.517 0.559 0.942 0.702 CB 1.570 104 residues pruned to eliminate duplicates Z: 18 28.420 2.182 0.517 0.893 0.882 0.647 CA 1.695 18 residues pruned to eliminate duplicates Z: 16 34.842 2.088 0.930 0.948 1.000 0.600 CB 1.542 16 residues pruned to eliminate duplicates Z: 29 32.619 2.300 0.832 0.471 0.929 0.607 CB 1.622 29 residues pruned to eliminate duplicates Z: 13 30.224 2.219 0.608 0.917 1.000 1.000 CB 1.726 13 residues pruned to eliminate duplicates Z: 50 45.748 2.168 0.789 0.638 0.939 0.612 CB 1.578 50 residues pruned to eliminate duplicates Z: 55 37.962 2.218 0.619 0.498 0.907 0.611 CB 1.588 55 residues pruned to eliminate duplicates Z: 87 59.447 2.235 0.747 0.573 0.930 0.663 CB 1.645 87 residues pruned to eliminate duplicates Z: 8 3.723 1.979 0.166 0.266 0.571 0.429 N 1.394 8 residues pruned to eliminate duplicates Z: 38 31.534 2.247 0.613 0.471 0.973 0.568 CB 1.514 38 residues pruned to eliminate duplicates Z: 105 53.694 2.211 0.530 0.551 0.952 0.625 CB 1.555 105 residues pruned to eliminate duplicates Z: 10 14.799 2.109 0.256 0.594 1.000 1.000 CB 1.701 10 residues pruned to eliminate duplicates Z: 34 23.571 2.095 0.388 0.598 0.909 0.727 CB 1.414 34 residues pruned to eliminate duplicates Z: 105 62.206 2.212 0.695 0.570 0.971 0.663 CB 1.565 105 residues pruned to eliminate duplicates Z: 30 21.651 2.036 0.371 0.595 0.897 0.655 CB 1.467 30 residues pruned to eliminate duplicates Z: 13 17.061 2.028 0.741 0.489 0.833 0.833 CA 1.692 13 residues pruned to eliminate duplicates Z: 22 31.807 2.225 0.869 0.641 0.952 0.905 CB 1.536 22 residues pruned to eliminate duplicates Z: 34 31.524 2.269 0.666 0.520 0.879 0.636 CB 1.620 41 residues pruned to eliminate duplicates Z: 14 16.490 2.152 0.323 0.553 0.923 0.769 CB 1.653 12 residues pruned to eliminate duplicates Z: 43 34.918 2.222 0.545 0.528 0.952 0.619 CB 1.603 45 residues pruned to eliminate duplicates Z: 11 4.632 1.666 -0.079 0.555 0.800 0.400 CB 1.131 Z: 129 58.918 2.197 0.622 0.530 0.938 0.586 CB 1.513 129 residues pruned to eliminate duplicates Z: 34 26.138 2.130 0.524 0.579 0.848 0.545 CB 1.531 34 residues pruned to eliminate duplicates Z: 12 33.273 2.227 0.762 0.907 1.000 0.727 CB 1.818 12 residues pruned to eliminate duplicates Z: 23 10.409 2.024 0.384 0.307 0.909 0.455 CB 1.079 23 residues pruned to eliminate duplicates Z: 29 24.323 2.197 0.443 0.437 0.964 0.464 CB 1.605 29 residues pruned to eliminate duplicates Z: 11 16.759 2.089 0.552 0.569 1.000 0.700 CB 1.530 11 residues pruned to eliminate duplicates Z: 105 52.465 2.190 0.578 0.550 0.923 0.673 CB 1.535 105 residues pruned to eliminate duplicates Z: 18 22.642 2.062 0.387 0.827 0.941 0.765 CB 1.538 18 residues pruned to eliminate duplicates Z: 13 32.127 2.251 0.666 0.920 1.000 0.667 CA 1.741 13 residues pruned to eliminate duplicates Z: 17 32.660 2.171 0.773 0.937 0.875 0.625 CA 1.687 17 residues pruned to eliminate duplicates Z: 13 13.109 2.063 0.399 0.601 0.917 0.583 CA 1.300 13 residues pruned to eliminate duplicates Z: 9 13.923 1.970 1.030 0.550 0.875 0.750 CB 1.340 9 residues pruned to eliminate duplicates Z: 13 24.113 2.193 0.565 0.903 0.917 0.917 CA 1.577 13 residues pruned to eliminate duplicates Z: 17 24.631 2.241 0.323 0.889 0.875 0.875 CA 1.709 17 residues pruned to eliminate duplicates Z: 38 31.016 2.258 0.686 0.438 0.919 0.595 CB 1.554 38 residues pruned to eliminate duplicates Z: 17 18.642 1.943 0.235 0.876 1.000 0.812 CA 1.412 17 residues pruned to eliminate duplicates Z: 11 20.987 2.131 0.870 0.666 0.900 0.700 CB 1.587 12 residues pruned to eliminate duplicates Z: 29 29.082 2.130 0.634 0.561 0.929 0.714 CB 1.602 29 residues pruned to eliminate duplicates Z: 11 18.627 2.148 0.447 0.611 1.000 1.000 CB 1.706 11 residues pruned to eliminate duplicates Z: 11 23.453 2.223 0.974 0.502 1.000 0.900 CB 1.687 13 residues pruned to eliminate duplicates Z: 27 27.619 2.303 0.592 0.442 1.000 0.500 CB 1.569 28 residues pruned to eliminate duplicates Z: 17 31.982 2.254 0.733 0.902 0.875 0.625 CB 1.669 17 residues pruned to eliminate duplicates Z: 113 60.395 2.218 0.670 0.567 0.929 0.661 CB 1.556 113 residues pruned to eliminate duplicates Z: 16 26.018 2.077 0.482 0.950 1.000 0.800 CB 1.505 16 residues pruned to eliminate duplicates Z: 15 32.355 2.339 0.562 0.933 0.929 0.643 CB 1.779 15 residues pruned to eliminate duplicates Z: 7 7.055 2.050 0.460 0.756 0.833 0.833 CA 0.919 7 residues pruned to eliminate duplicates Z: 34 34.354 2.213 0.710 0.603 0.939 0.848 CB 1.525 34 residues pruned to eliminate duplicates Z: 9 10.864 1.841 0.544 0.812 0.875 0.750 CA 1.177 Z: 17 21.788 1.990 0.337 0.919 0.938 0.750 CB 1.539 17 residues pruned to eliminate duplicates Z: 6 12.375 2.126 0.700 0.737 0.800 0.800 CA 1.547 6 residues pruned to eliminate duplicates Z: 13 19.118 2.176 0.563 0.669 0.917 0.750 CA 1.513 13 residues pruned to eliminate duplicates Z: 17 11.179 1.953 0.291 0.574 0.750 0.562 CA 1.376 17 residues pruned to eliminate duplicates Z: 22 19.974 2.143 0.434 0.414 1.000 0.476 CA 1.552 22 residues pruned to eliminate duplicates Z: 8 15.146 1.912 0.866 0.747 0.857 0.714 CB 1.501 10 residues pruned to eliminate duplicates Z: 13 23.634 2.101 0.537 0.921 1.000 0.583 CA 1.487 13 residues pruned to eliminate duplicates Z: 8 12.211 1.753 0.835 0.751 1.000 0.429 CA 1.146 8 residues pruned to eliminate duplicates Z: 21 30.922 2.161 0.715 0.661 1.000 0.750 CB 1.607 21 residues pruned to eliminate duplicates Z: 9 10.754 1.890 0.341 0.832 1.000 0.500 CB 1.125 8 residues pruned to eliminate duplicates Z: 12 27.205 2.201 0.882 0.654 1.000 0.909 CB 1.715 11 residues pruned to eliminate duplicates Z: 33 33.924 2.186 0.856 0.532 0.906 0.625 CB 1.581 34 residues pruned to eliminate duplicates Z: 14 6.391 2.082 0.051 0.357 0.846 0.538 CB 1.117 14 residues pruned to eliminate duplicates Z: 16 28.552 2.022 0.716 0.934 1.000 0.533 CB 1.482 16 residues pruned to eliminate duplicates Z: 10 10.702 1.951 0.073 0.663 1.000 0.444 CB 1.465 11 residues pruned to eliminate duplicates Z: 26 15.153 2.120 0.593 0.448 0.800 0.480 CB 1.183 26 residues pruned to eliminate duplicates Z: 104 62.232 2.217 0.674 0.585 0.961 0.583 CB 1.584 103 residues pruned to eliminate duplicates Z: 8 8.550 2.051 0.374 0.478 1.000 0.429 CB 1.173 8 residues pruned to eliminate duplicates Z: 12 10.174 1.665 0.515 0.636 1.000 0.818 CB 1.071 Z: 16 23.036 2.301 0.107 0.923 0.933 0.867 CA 1.758 16 residues pruned to eliminate duplicates Z: 23 19.180 2.216 0.521 0.400 0.864 0.455 CB 1.561 23 residues pruned to eliminate duplicates Z: 16 24.418 2.049 0.472 0.932 1.000 0.667 CB 1.460 16 residues pruned to eliminate duplicates Z: 10 14.989 1.977 0.293 0.892 1.000 0.778 CB 1.403 10 residues pruned to eliminate duplicates Z: 12 16.916 2.105 0.245 0.893 0.909 0.909 CB 1.537 12 residues pruned to eliminate duplicates Z: 8 10.133 1.980 0.207 0.821 0.857 0.571 CB 1.415 8 residues pruned to eliminate duplicates Z: 17 33.731 2.050 0.769 0.938 1.000 0.750 CB 1.617 17 residues pruned to eliminate duplicates Z: 9 12.728 1.880 0.629 0.798 0.875 0.625 CA 1.293 9 residues pruned to eliminate duplicates Z: 112 54.371 2.209 0.535 0.537 0.910 0.631 CB 1.613 112 residues pruned to eliminate duplicates Z: 12 19.512 2.025 0.782 0.638 0.909 0.636 CA 1.575 Z: 10 13.000 1.827 0.482 0.798 1.000 0.667 CA 1.233 9 residues pruned to eliminate duplicates Z: 26 19.936 2.156 0.631 0.427 0.920 0.560 CB 1.329 26 residues pruned to eliminate duplicates Z: 43 33.086 2.247 0.536 0.413 0.976 0.595 CB 1.660 43 residues pruned to eliminate duplicates Z: 87 55.925 2.223 0.681 0.556 0.907 0.616 CB 1.684 87 residues pruned to eliminate duplicates Z: 27 16.032 2.083 0.579 0.392 0.885 0.577 CB 1.211 27 residues pruned to eliminate duplicates Z: 13 11.078 1.841 0.352 0.500 0.917 0.250 CA 1.402 10 residues pruned to eliminate duplicates Z: 34 45.040 2.257 0.964 0.627 1.000 0.788 CB 1.570 33 residues pruned to eliminate duplicates Z: 7 3.622 1.637 0.003 0.483 0.833 0.333 CB 1.101 7 residues pruned to eliminate duplicates Z: 9 9.052 2.002 0.256 0.851 0.875 0.750 CB 1.077 9 residues pruned to eliminate duplicates Z: 14 14.761 1.988 0.500 0.511 0.923 0.538 CA 1.471 14 residues pruned to eliminate duplicates Z: 36 15.138 2.043 0.331 0.362 0.829 0.429 CB 1.317 36 residues pruned to eliminate duplicates Z: 6 4.195 1.670 0.062 0.614 0.800 0.600 O 1.187 Z: 17 10.234 1.956 0.263 0.367 0.812 0.438 CA 1.471 23 residues pruned to eliminate duplicates Z: 12 13.927 2.022 0.654 0.630 0.909 0.545 CB 1.223 12 residues pruned to eliminate duplicates Z: 34 16.800 2.162 0.323 0.444 0.818 0.485 CB 1.324 34 residues pruned to eliminate duplicates Z: 50 38.926 2.255 0.589 0.540 0.959 0.592 CB 1.555 50 residues pruned to eliminate duplicates Z: 13 19.380 2.023 0.351 0.911 1.000 0.500 CB 1.449 13 residues pruned to eliminate duplicates Z: 21 11.396 2.071 0.357 0.322 0.850 0.350 CB 1.298 21 residues pruned to eliminate duplicates Z: 7 8.310 2.157 0.041 0.899 1.000 0.833 CB 1.080 7 residues pruned to eliminate duplicates Z: 7 8.689 1.914 0.222 0.769 1.000 0.500 CB 1.194 7 residues pruned to eliminate duplicates Z: 13 15.720 1.955 0.391 0.706 0.833 0.333 CB 1.661 13 residues pruned to eliminate duplicates Z: 12 23.735 2.138 0.517 0.931 1.000 0.455 CB 1.542 12 residues pruned to eliminate duplicates Z: 11 15.034 2.091 0.642 0.699 0.800 0.800 CB 1.444 11 residues pruned to eliminate duplicates Z: 22 32.110 2.224 0.754 0.629 0.952 0.762 CB 1.671 22 residues pruned to eliminate duplicates Z: 8 10.115 1.730 0.556 0.791 1.000 0.857 CA 1.101 8 residues pruned to eliminate duplicates Z: 11 13.453 1.658 0.631 0.820 1.000 0.700 CA 1.192 10 residues pruned to eliminate duplicates Z: 43 32.385 2.212 0.526 0.500 0.952 0.643 CB 1.554 43 residues pruned to eliminate duplicates Z: 48 40.062 2.236 0.637 0.530 0.957 0.617 CB 1.619 48 residues pruned to eliminate duplicates Z: 28 27.780 2.266 0.667 0.468 0.926 0.630 CB 1.580 28 residues pruned to eliminate duplicates Z: 29 30.607 2.233 0.652 0.552 0.893 0.714 CA 1.670 29 residues pruned to eliminate duplicates Z: 57 35.410 2.214 0.538 0.494 0.893 0.661 CB 1.566 57 residues pruned to eliminate duplicates Z: 41 29.561 2.144 0.740 0.440 0.950 0.575 CB 1.402 41 residues pruned to eliminate duplicates Z: 14 17.046 2.056 0.712 0.535 0.923 0.846 CB 1.406 14 residues pruned to eliminate duplicates Z: 62 36.946 2.198 0.521 0.537 0.918 0.705 CB 1.487 62 residues pruned to eliminate duplicates Z: 14 28.338 2.206 0.815 0.774 0.923 0.692 CA 1.668 14 residues pruned to eliminate duplicates Z: 27 9.619 2.086 0.132 0.290 0.808 0.308 CB 1.253 27 residues pruned to eliminate duplicates Z: 6 2.687 1.535 0.432 0.272 0.600 0.200 CB 1.180 7 residues pruned to eliminate duplicates Z: 41 34.435 2.052 0.716 0.638 0.925 0.650 CB 1.469 27 residues pruned to eliminate duplicates Z: 36 29.310 2.100 0.564 0.612 0.886 0.514 CB 1.532 36 residues pruned to eliminate duplicates Z: 34 38.810 2.210 0.746 0.650 0.970 0.788 CB 1.571 34 residues pruned to eliminate duplicates Z: 61 35.212 2.193 0.523 0.461 0.933 0.600 CB 1.517 61 residues pruned to eliminate duplicates Z: 16 25.487 2.049 0.522 0.921 1.000 0.533 CB 1.484 16 residues pruned to eliminate duplicates Z: 9 15.944 1.962 1.054 0.674 0.875 0.875 CB 1.362 9 residues pruned to eliminate duplicates Z: 17 40.301 2.207 1.003 0.936 0.938 0.750 CA 1.693 17 residues pruned to eliminate duplicates Z: 14 12.398 1.877 0.676 0.758 1.000 0.769 CB 0.869 14 residues pruned to eliminate duplicates Z: 65 44.670 2.210 0.480 0.579 0.953 0.641 CB 1.659 65 residues pruned to eliminate duplicates Z: 105 57.968 2.202 0.656 0.582 0.923 0.635 CB 1.560 105 residues pruned to eliminate duplicates Z: 26 33.453 2.254 0.782 0.604 0.920 0.800 CA 1.640 26 residues pruned to eliminate duplicates Z: 60 41.285 2.129 0.509 0.614 0.932 0.695 CB 1.611 60 residues pruned to eliminate duplicates Z: 13 14.674 2.085 0.566 0.495 0.917 0.750 CB 1.423 13 residues pruned to eliminate duplicates Z: 16 29.661 2.091 0.608 0.938 1.000 0.667 CB 1.583 16 residues pruned to eliminate duplicates Z: 61 39.333 2.097 0.423 0.605 0.950 0.683 CB 1.620 61 residues pruned to eliminate duplicates Z: 8 10.727 2.073 0.254 0.776 1.000 0.571 CA 1.223 8 residues pruned to eliminate duplicates Z: 6 3.223 1.702 0.770 0.326 0.600 0.400 CB 0.965 Z: 9 8.457 1.871 0.910 0.503 0.750 0.625 CB 1.112 9 residues pruned to eliminate duplicates Z: 24 25.123 2.348 0.488 0.495 0.870 0.609 CB 1.733 24 residues pruned to eliminate duplicates Z: 9 12.475 1.981 0.838 0.593 0.875 0.750 CB 1.267 9 residues pruned to eliminate duplicates Z: 56 42.438 2.243 0.693 0.551 0.909 0.709 CB 1.577 56 residues pruned to eliminate duplicates Z: 61 40.653 2.222 0.570 0.540 0.967 0.717 CB 1.496 61 residues pruned to eliminate duplicates Z: 11 12.274 1.735 0.962 0.560 0.900 0.700 CB 1.195 11 residues pruned to eliminate duplicates Z: 11 7.144 1.704 -0.165 0.551 1.000 0.400 C 1.510 Z: 11 12.218 2.054 0.269 0.571 1.000 0.500 CB 1.384 11 residues pruned to eliminate duplicates Z: 13 10.237 1.860 0.406 0.539 0.917 0.667 CA 1.186 13 residues pruned to eliminate duplicates Z: 7 7.889 1.898 0.108 0.743 0.833 0.500 CA 1.478 7 residues pruned to eliminate duplicates Z: 6 3.208 1.431 0.402 0.440 0.600 0.600 N 1.269 Z: 15 12.466 1.965 0.501 0.587 0.857 0.643 CA 1.213 15 residues pruned to eliminate duplicates Z: 9 13.494 2.205 0.394 0.498 0.875 0.625 CB 1.777 9 residues pruned to eliminate duplicates Z: 58 35.321 2.233 0.547 0.478 0.930 0.596 CB 1.489 58 residues pruned to eliminate duplicates Z: 10 11.678 1.889 0.289 0.836 1.000 0.556 CB 1.196 10 residues pruned to eliminate duplicates Z: 12 12.477 1.764 0.678 0.602 0.909 0.727 CB 1.268 12 residues pruned to eliminate duplicates Z: 36 28.470 2.181 0.582 0.500 0.943 0.571 CB 1.480 36 residues pruned to eliminate duplicates Z: 11 9.340 1.818 0.388 0.475 0.900 0.400 CB 1.334 9 residues pruned to eliminate duplicates Z: 16 21.551 2.022 0.255 0.924 1.000 1.000 CB 1.540 16 residues pruned to eliminate duplicates Z: 16 20.374 2.040 0.217 0.908 1.000 0.800 CA 1.505 16 residues pruned to eliminate duplicates Z: 21 12.119 2.112 0.315 0.374 0.900 0.550 CB 1.240 21 residues pruned to eliminate duplicates Z: 18 9.420 1.986 0.489 0.244 0.941 0.412 CB 1.104 18 residues pruned to eliminate duplicates Z: 11 9.859 1.932 0.813 0.371 0.800 0.700 CB 1.278 6 residues pruned to eliminate duplicates Z: 12 23.286 2.040 1.288 0.624 0.909 0.636 CB 1.472 12 residues pruned to eliminate duplicates Z: 8 13.316 1.962 0.916 0.856 1.000 1.000 N 0.987 4 residues pruned to eliminate duplicates Z: 36 28.012 2.050 0.621 0.575 0.914 0.629 CB 1.450 36 residues pruned to eliminate duplicates Z: 9 13.363 2.089 0.326 0.869 1.000 0.625 CB 1.246 9 residues pruned to eliminate duplicates Z: 40 30.733 2.175 0.607 0.506 0.949 0.538 CB 1.476 40 residues pruned to eliminate duplicates Z: 40 31.478 2.208 0.695 0.455 0.974 0.564 CB 1.447 40 residues pruned to eliminate duplicates Z: 7 6.147 1.714 0.708 0.624 0.833 0.667 CA 0.915 7 residues pruned to eliminate duplicates Z: 7 10.476 2.063 0.420 0.868 1.000 0.333 CB 1.067 7 residues pruned to eliminate duplicates Z: 40 32.658 2.238 0.739 0.476 0.897 0.615 CB 1.535 40 residues pruned to eliminate duplicates Z: 17 36.175 2.228 0.908 0.903 0.875 0.625 CB 1.732 17 residues pruned to eliminate duplicates Z: 17 26.490 2.207 0.515 0.867 0.875 0.750 CB 1.656 17 residues pruned to eliminate duplicates Z: 9 6.643 1.776 -0.277 0.726 1.000 0.625 O 1.492 6 residues pruned to eliminate duplicates Z: 69 42.287 2.216 0.464 0.583 0.956 0.647 CB 1.527 69 residues pruned to eliminate duplicates Z: 47 32.759 1.980 0.626 0.601 0.913 0.348 CB 1.493 47 residues pruned to eliminate duplicates Z: 23 37.615 2.229 0.981 0.661 0.909 0.727 CB 1.720 23 residues pruned to eliminate duplicates Z: 9 10.020 1.711 0.178 0.714 1.000 0.625 CA 1.448 9 residues pruned to eliminate duplicates Z: 13 19.948 2.093 0.698 0.828 0.750 0.250 CB 1.627 13 residues pruned to eliminate duplicates Z: 18 21.131 1.949 0.321 0.879 1.000 0.647 CB 1.443 18 residues pruned to eliminate duplicates Z: 7 2.247 1.737 -0.100 0.541 1.000 0.667 CB 0.563 Z: 42 30.487 2.198 0.571 0.495 0.902 0.585 CB 1.536 42 residues pruned to eliminate duplicates Z: 9 5.685 1.564 0.250 0.473 0.875 0.500 CB 1.208 Z: 46 28.192 2.099 0.635 0.459 0.911 0.578 CB 1.402 46 residues pruned to eliminate duplicates Z: 12 15.871 2.009 0.151 0.916 1.000 0.909 CB 1.461 12 residues pruned to eliminate duplicates Z: 8 10.567 1.821 0.533 0.654 0.857 0.714 CB 1.446 8 residues pruned to eliminate duplicates Z: 7 6.008 1.464 0.437 0.764 1.000 0.667 CB 0.923 7 residues pruned to eliminate duplicates Z: 8 11.882 1.846 0.717 0.785 0.857 0.714 CA 1.286 8 residues pruned to eliminate duplicates Z: 12 12.642 1.807 0.706 0.556 0.909 0.636 CB 1.289 12 residues pruned to eliminate duplicates Z: 16 12.950 1.908 0.364 0.496 0.867 0.667 CA 1.488 16 residues pruned to eliminate duplicates Z: 39 31.102 2.244 0.609 0.469 0.974 0.579 CB 1.481 39 residues pruned to eliminate duplicates Z: 13 15.681 2.062 -0.015 0.935 1.000 1.000 CA 1.554 13 residues pruned to eliminate duplicates Z: 9 13.049 1.823 0.537 0.755 0.875 0.500 CA 1.499 9 residues pruned to eliminate duplicates Z: 10 16.023 1.816 1.125 0.669 0.889 0.778 CB 1.332 10 residues pruned to eliminate duplicates Z: 11 20.138 2.185 0.605 0.891 0.800 0.400 CB 1.631 11 residues pruned to eliminate duplicates Z: 30 29.086 2.195 0.677 0.561 0.897 0.552 CB 1.542 30 residues pruned to eliminate duplicates Z: 14 12.944 2.063 0.486 0.425 0.923 0.615 CA 1.372 14 residues pruned to eliminate duplicates Z: 34 22.596 2.031 0.354 0.584 0.879 0.667 CB 1.501 34 residues pruned to eliminate duplicates Z: 11 18.427 2.078 0.975 0.545 1.000 0.900 CA 1.359 11 residues pruned to eliminate duplicates Z: 26 25.630 1.984 0.660 0.647 0.960 0.480 CB 1.413 26 residues pruned to eliminate duplicates Z: 33 42.045 2.216 0.971 0.637 0.969 0.844 CB 1.545 34 residues pruned to eliminate duplicates Z: 9 10.278 2.022 0.117 0.837 1.000 0.750 CB 1.203 9 residues pruned to eliminate duplicates Z: 22 28.435 2.109 0.632 0.610 1.000 0.714 CB 1.625 22 residues pruned to eliminate duplicates Z: 106 56.937 2.208 0.681 0.539 0.933 0.657 CB 1.544 106 residues pruned to eliminate duplicates Z: 9 8.496 1.639 0.650 0.597 0.750 0.625 CA 1.350 9 residues pruned to eliminate duplicates Z: 56 35.257 2.218 0.580 0.471 0.927 0.618 CB 1.506 56 residues pruned to eliminate duplicates Z: 6 3.628 1.678 -0.255 0.572 1.000 0.400 CA 1.211 Z: 59 34.370 2.212 0.522 0.481 0.914 0.569 CB 1.496 59 residues pruned to eliminate duplicates Z: 21 30.437 2.134 0.736 0.661 1.000 0.650 CB 1.582 21 residues pruned to eliminate duplicates Z: 35 40.527 2.247 0.761 0.618 1.000 0.912 CB 1.571 34 residues pruned to eliminate duplicates Z: 82 39.730 2.196 0.491 0.478 0.926 0.543 CB 1.489 82 residues pruned to eliminate duplicates Z: 6 6.444 1.702 -0.029 0.814 1.000 0.800 CA 1.327 6 residues pruned to eliminate duplicates Z: 6 3.209 1.653 0.320 0.362 0.600 0.400 CB 1.272 Z: 36 35.276 2.111 0.623 0.664 0.971 0.486 CB 1.540 36 residues pruned to eliminate duplicates Z: 50 29.630 2.169 0.587 0.450 0.898 0.592 CB 1.442 50 residues pruned to eliminate duplicates Z: 14 20.495 2.023 0.622 0.662 0.923 0.692 CA 1.615 14 residues pruned to eliminate duplicates Z: 13 18.726 2.035 0.306 0.921 1.000 1.000 CA 1.431 13 residues pruned to eliminate duplicates Z: 62 39.251 2.183 0.670 0.539 0.918 0.607 CB 1.445 62 residues pruned to eliminate duplicates Z: 14 20.520 2.049 0.915 0.440 1.000 0.615 CB 1.542 14 residues pruned to eliminate duplicates Z: 7 5.377 1.730 0.361 0.360 0.833 0.667 CB 1.301 Z: 13 22.276 2.078 0.491 0.906 1.000 0.833 CA 1.476 13 residues pruned to eliminate duplicates Z: 9 7.832 1.814 0.159 0.548 1.000 1.000 CB 1.256 9 residues pruned to eliminate duplicates Z: 60 43.538 2.240 0.703 0.516 0.966 0.610 CB 1.513 59 residues pruned to eliminate duplicates Z: 10 7.032 1.648 -0.002 0.507 1.000 0.333 C 1.416 11 residues pruned to eliminate duplicates Z: 13 21.900 2.098 0.440 0.918 1.000 0.917 CA 1.476 13 residues pruned to eliminate duplicates Z: 28 27.865 2.205 0.666 0.463 0.963 0.556 CB 1.574 28 residues pruned to eliminate duplicates Z: 9 2.793 1.341 0.757 0.351 0.625 0.375 CB 0.788 Z: 32 28.359 2.164 0.547 0.566 0.903 0.677 CB 1.579 32 residues pruned to eliminate duplicates Z: 11 9.638 1.732 0.748 0.687 0.800 0.600 CB 1.060 Z: 16 38.806 2.297 0.793 0.891 1.000 0.733 CB 1.750 16 residues pruned to eliminate duplicates Z: 7 9.868 1.711 0.673 0.806 1.000 0.833 CB 1.077 Z: 12 5.697 1.742 -0.103 0.503 0.909 0.364 CB 1.206 9 residues pruned to eliminate duplicates 6 1.528 1.328 0.495 0.187 0.800 0.800 CB 0.626 ? Z: 41 26.926 2.092 0.536 0.479 0.925 0.550 CB 1.463 42 residues pruned to eliminate duplicates Z: 11 23.450 2.221 0.631 0.678 1.000 0.800 CB 1.737 11 residues pruned to eliminate duplicates Z: 7 7.707 1.806 -0.034 0.833 1.000 1.000 CB 1.354 7 residues pruned to eliminate duplicates Z: 11 17.672 2.176 0.601 0.524 1.000 1.000 CB 1.567 11 residues pruned to eliminate duplicates Z: 38 35.972 2.270 0.719 0.467 1.000 0.649 CB 1.567 38 residues pruned to eliminate duplicates Z: 9 8.644 1.788 0.353 0.768 0.875 0.750 CA 1.138 9 residues pruned to eliminate duplicates Z: 27 20.510 2.201 0.502 0.400 0.885 0.692 CB 1.529 27 residues pruned to eliminate duplicates Z: 10 13.719 1.785 1.219 0.623 0.889 0.778 CB 1.157 10 residues pruned to eliminate duplicates Z: 20 13.357 1.882 0.534 0.436 0.895 0.632 CA 1.268 20 residues pruned to eliminate duplicates Z: 18 34.819 2.058 0.955 0.939 0.941 0.412 CB 1.550 18 residues pruned to eliminate duplicates Z: 22 27.310 2.090 0.608 0.614 1.000 0.619 CB 1.592 22 residues pruned to eliminate duplicates Z: 12 11.831 1.994 0.159 0.614 1.000 0.727 CA 1.385 12 residues pruned to eliminate duplicates Z: 6 10.335 1.922 0.481 0.684 1.000 0.600 CA 1.371 6 residues pruned to eliminate duplicates Z: 55 37.765 2.215 0.522 0.546 0.926 0.704 CB 1.574 55 residues pruned to eliminate duplicates Z: 17 14.756 2.074 0.541 0.470 0.812 0.625 CB 1.464 17 residues pruned to eliminate duplicates Z: 8 4.765 1.796 -0.274 0.579 1.000 0.714 CB 1.280 Z: 18 16.043 1.909 0.109 0.836 0.941 0.765 CA 1.462 18 residues pruned to eliminate duplicates Z: 36 23.305 2.155 0.517 0.476 0.943 0.486 CB 1.309 36 residues pruned to eliminate duplicates Z: 11 17.832 2.016 0.690 0.760 0.900 0.700 CB 1.460 11 residues pruned to eliminate duplicates Z: 7 9.051 2.132 -0.007 0.871 0.833 0.833 CA 1.527 7 residues pruned to eliminate duplicates Z: 8 6.744 1.651 0.465 0.857 1.000 1.000 CB 0.776 Z: 12 16.040 2.014 0.859 0.632 0.909 0.545 CB 1.255 12 residues pruned to eliminate duplicates Z: 8 3.593 1.695 0.226 0.248 0.714 0.286 CB 1.223 8 residues pruned to eliminate duplicates Z: 48 31.390 2.219 0.526 0.488 0.936 0.553 CB 1.462 48 residues pruned to eliminate duplicates Z: 9 11.070 1.869 0.561 0.884 0.875 0.625 CA 1.108 9 residues pruned to eliminate duplicates Z: 10 10.996 1.957 0.439 0.556 0.889 0.556 CB 1.387 9 residues pruned to eliminate duplicates Z: 6 10.647 2.132 0.392 0.647 1.000 0.800 CA 1.398 6 residues pruned to eliminate duplicates Z: 10 18.427 1.997 0.622 0.759 1.000 0.889 CB 1.506 10 residues pruned to eliminate duplicates Z: 12 26.718 2.215 0.831 0.661 1.000 0.909 CB 1.710 12 residues pruned to eliminate duplicates Z: 8 3.166 1.444 0.042 0.563 1.000 0.429 CB 0.748 6 residues pruned to eliminate duplicates Z: 45 37.417 2.183 0.492 0.667 0.909 0.750 CB 1.632 45 residues pruned to eliminate duplicates Z: 49 33.792 2.089 0.665 0.480 0.938 0.688 CB 1.526 49 residues pruned to eliminate duplicates Z: 22 19.820 1.963 0.610 0.469 0.952 0.619 CB 1.483 22 residues pruned to eliminate duplicates Z: 16 20.614 2.133 0.333 0.899 0.867 0.667 CB 1.543 16 residues pruned to eliminate duplicates Z: 6 4.483 1.783 0.059 0.591 1.000 0.200 CB 0.973 Z: 9 2.396 1.598 -0.043 0.182 0.625 0.375 C 1.298 Z: 40 24.192 1.960 0.522 0.545 0.897 0.641 CB 1.384 40 residues pruned to eliminate duplicates Z: 10 9.575 2.165 0.237 0.393 1.000 0.556 CB 1.335 10 residues pruned to eliminate duplicates Z: 11 8.695 1.656 0.301 0.610 1.000 0.900 CB 1.150 9 residues pruned to eliminate duplicates Z: 11 21.442 1.996 0.570 0.898 1.000 0.800 CA 1.548 12 residues pruned to eliminate duplicates Z: 6 11.873 2.226 0.779 0.769 0.800 0.800 CA 1.321 6 residues pruned to eliminate duplicates Z: 8 3.634 1.683 -0.066 0.608 0.857 0.571 CB 0.920 6 residues pruned to eliminate duplicates Z: 71 41.706 2.167 0.538 0.537 0.943 0.657 CB 1.530 71 residues pruned to eliminate duplicates Z: 17 12.129 1.790 0.420 0.550 0.875 0.562 CB 1.298 19 residues pruned to eliminate duplicates Z: 16 26.052 2.154 0.481 0.913 0.933 0.733 CA 1.599 16 residues pruned to eliminate duplicates Z: 16 25.720 2.159 0.467 0.864 0.933 0.733 CA 1.647 16 residues pruned to eliminate duplicates Z: 6 8.379 1.853 0.259 0.829 1.000 1.000 CB 1.208 6 residues pruned to eliminate duplicates Z: 71 47.252 2.230 0.536 0.587 0.957 0.600 CB 1.584 71 residues pruned to eliminate duplicates Z: 9 13.719 2.023 0.945 0.615 0.875 0.750 CB 1.264 8 residues pruned to eliminate duplicates Z: 13 15.895 2.160 0.497 0.470 0.917 0.833 CB 1.595 13 residues pruned to eliminate duplicates Z: 7 10.115 2.042 0.317 0.882 1.000 0.667 CB 1.111 7 residues pruned to eliminate duplicates Z: 8 3.696 1.850 -0.229 0.468 1.000 0.714 CB 1.011 7 residues pruned to eliminate duplicates Z: 39 32.129 2.163 0.558 0.499 0.947 0.526 CB 1.634 39 residues pruned to eliminate duplicates Z: 7 3.915 1.799 0.085 0.459 0.833 0.667 CB 1.025 Z: 11 8.220 1.628 0.421 0.706 0.900 0.400 CB 1.035 10 residues pruned to eliminate duplicates Z: 17 19.097 2.001 0.123 0.903 0.938 0.750 CA 1.615 17 residues pruned to eliminate duplicates Z: 12 38.841 2.323 1.198 0.806 1.000 0.727 CB 1.756 12 residues pruned to eliminate duplicates Z: 16 7.984 1.858 0.461 0.383 0.733 0.467 CB 1.173 16 residues pruned to eliminate duplicates Z: 6 4.097 1.407 0.464 0.664 1.000 0.800 CB 0.764 6 residues pruned to eliminate duplicates Z: 34 18.064 2.110 0.366 0.446 0.848 0.455 CB 1.359 34 residues pruned to eliminate duplicates Z: 10 9.613 1.735 0.463 0.881 1.000 0.889 CB 0.914 10 residues pruned to eliminate duplicates Z: 17 14.242 2.006 0.494 0.590 0.875 0.625 CB 1.245 17 residues pruned to eliminate duplicates Z: 10 9.308 1.739 0.323 0.688 1.000 0.778 CB 1.136 10 residues pruned to eliminate duplicates Z: 12 4.444 1.539 -0.087 0.537 0.909 0.727 CB 1.012 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 13 33.762 2.231 0.861 0.897 1.000 0.750 CA 1.679 13 residues pruned to eliminate duplicates Z: 13 38.779 2.254 1.019 0.924 1.000 0.667 CB 1.728 13 residues pruned to eliminate duplicates Z: 13 37.021 2.226 1.114 0.919 1.000 0.833 CB 1.601 13 residues pruned to eliminate duplicates Z: 13 36.614 2.242 0.938 0.926 1.000 0.667 CB 1.706 13 residues pruned to eliminate duplicates Z: 25 40.393 2.205 1.171 0.713 0.958 0.542 CB 1.482 24 residues pruned to eliminate duplicates Z: 13 33.675 2.216 0.890 0.927 1.000 0.833 CB 1.627 13 residues pruned to eliminate duplicates Z: 23 43.318 2.302 1.179 0.665 0.955 0.591 CB 1.655 23 residues pruned to eliminate duplicates Z: 23 43.437 2.292 1.173 0.657 0.955 0.682 CB 1.683 23 residues pruned to eliminate duplicates Z: 65 41.623 2.109 0.713 0.589 0.922 0.641 CB 1.435 69 residues pruned to eliminate duplicates Z: 13 33.667 2.207 1.039 0.873 1.000 0.417 CB 1.573 13 residues pruned to eliminate duplicates Z: 43 32.416 2.041 0.850 0.506 0.929 0.667 CB 1.418 43 residues pruned to eliminate duplicates Z: 22 51.412 2.349 1.189 0.736 1.000 0.762 CB 1.765 22 residues pruned to eliminate duplicates Z: 23 45.062 2.299 1.140 0.704 0.955 0.636 CB 1.699 24 residues pruned to eliminate duplicates Z: 6 14.415 2.270 1.034 0.464 1.000 0.400 CA 1.448 6 residues pruned to eliminate duplicates Z: 23 37.221 2.268 0.970 0.646 0.955 0.773 CB 1.623 23 residues pruned to eliminate duplicates Z: 34 38.400 2.201 0.955 0.520 0.939 0.545 CB 1.621 34 residues pruned to eliminate duplicates Z: 6 5.280 1.978 0.607 0.285 0.800 0.800 CA 1.183 6 residues pruned to eliminate duplicates Z: 118 55.309 2.213 0.518 0.551 0.906 0.632 CB 1.598 118 residues pruned to eliminate duplicates Z: 33 45.290 2.289 0.890 0.636 1.000 0.812 CB 1.629 33 residues pruned to eliminate duplicates Z: 35 39.383 2.212 0.874 0.607 1.000 0.794 CB 1.472 35 residues pruned to eliminate duplicates Z: 23 16.981 2.055 0.672 0.414 0.909 0.727 CB 1.268 23 residues pruned to eliminate duplicates Z: 12 16.744 2.254 0.525 0.480 1.000 0.818 CB 1.499 12 residues pruned to eliminate duplicates Z: 55 32.417 2.168 0.548 0.475 0.852 0.593 CB 1.584 55 residues pruned to eliminate duplicates Z: 22 15.221 2.056 0.577 0.369 0.810 0.571 CB 1.455 22 residues pruned to eliminate duplicates Z: 11 11.145 2.111 0.585 0.380 0.800 0.500 CB 1.497 11 residues pruned to eliminate duplicates Z: 70 42.041 2.214 0.483 0.531 0.942 0.667 CB 1.587 70 residues pruned to eliminate duplicates Z: 104 55.230 2.199 0.542 0.554 0.942 0.699 CB 1.617 104 residues pruned to eliminate duplicates Z: 8 11.035 2.183 0.675 0.335 0.857 0.286 CB 1.593 8 residues pruned to eliminate duplicates Z: 30 23.736 2.040 0.426 0.588 0.931 0.586 CB 1.496 30 residues pruned to eliminate duplicates Z: 34 25.298 2.093 0.574 0.587 0.879 0.697 CB 1.399 34 residues pruned to eliminate duplicates Z: 35 30.026 2.131 0.585 0.573 0.941 0.618 CB 1.510 35 residues pruned to eliminate duplicates Z: 104 57.813 2.225 0.574 0.566 0.971 0.670 CB 1.571 104 residues pruned to eliminate duplicates Z: 96 54.894 2.230 0.585 0.557 0.916 0.695 CB 1.646 96 residues pruned to eliminate duplicates Z: 27 24.866 2.045 0.412 0.658 0.962 0.654 CB 1.516 27 residues pruned to eliminate duplicates Z: 34 25.490 2.067 0.480 0.610 0.939 0.576 CB 1.391 34 residues pruned to eliminate duplicates Z: 105 55.415 2.215 0.560 0.565 0.942 0.721 CB 1.567 105 residues pruned to eliminate duplicates Z: 33 27.989 2.104 0.532 0.637 0.938 0.719 CB 1.440 33 residues pruned to eliminate duplicates Z: 31 26.694 2.075 0.623 0.603 0.933 0.700 CB 1.406 31 residues pruned to eliminate duplicates Z: 33 28.017 2.093 0.487 0.626 0.938 0.781 CB 1.508 33 residues pruned to eliminate duplicates Z: 43 31.262 2.175 0.540 0.502 0.905 0.667 CB 1.589 43 residues pruned to eliminate duplicates Z: 49 39.653 2.272 0.611 0.537 0.938 0.729 CB 1.608 49 residues pruned to eliminate duplicates Z: 112 58.433 2.227 0.553 0.555 0.955 0.649 CB 1.592 112 residues pruned to eliminate duplicates Z: 105 57.510 2.220 0.588 0.573 0.952 0.683 CB 1.566 105 residues pruned to eliminate duplicates Z: 91 53.124 2.236 0.674 0.525 0.956 0.667 CB 1.529 91 residues pruned to eliminate duplicates Z: 56 38.887 2.252 0.587 0.535 0.891 0.655 CB 1.590 56 residues pruned to eliminate duplicates Z: 15 14.001 2.032 0.426 0.595 0.786 0.500 CA 1.501 15 residues pruned to eliminate duplicates Z: 24 24.261 2.103 0.372 0.627 0.957 0.609 CA 1.626 24 residues pruned to eliminate duplicates Z: 84 53.631 2.267 0.579 0.562 0.904 0.687 CB 1.714 84 residues pruned to eliminate duplicates Z: 15 15.496 1.991 0.495 0.610 0.857 0.500 CA 1.462 15 residues pruned to eliminate duplicates Z: 34 24.073 2.090 0.447 0.543 0.939 0.545 CB 1.414 34 residues pruned to eliminate duplicates Z: 112 58.486 2.228 0.586 0.548 0.928 0.658 CB 1.615 112 residues pruned to eliminate duplicates Z: 33 20.627 2.023 0.509 0.522 0.844 0.594 CB 1.385 33 residues pruned to eliminate duplicates Z: 60 36.121 2.236 0.612 0.450 0.898 0.542 CB 1.529 60 residues pruned to eliminate duplicates Z: 100 50.136 2.211 0.530 0.524 0.929 0.626 CB 1.565 100 residues pruned to eliminate duplicates Z: 49 34.692 2.250 0.490 0.528 0.896 0.646 CB 1.623 49 residues pruned to eliminate duplicates Z: 98 49.875 2.175 0.510 0.534 0.938 0.608 CB 1.589 98 residues pruned to eliminate duplicates Z: 56 37.147 2.243 0.552 0.511 0.909 0.655 CB 1.566 56 residues pruned to eliminate duplicates Z: 105 53.418 2.215 0.513 0.550 0.952 0.635 CB 1.564 105 residues pruned to eliminate duplicates Z: 68 38.381 2.174 0.607 0.459 0.940 0.612 CB 1.488 68 residues pruned to eliminate duplicates Z: 97 59.987 2.271 0.612 0.544 0.938 0.635 CB 1.708 97 residues pruned to eliminate duplicates Z: 80 43.402 2.185 0.461 0.556 0.937 0.696 CB 1.547 80 residues pruned to eliminate duplicates Z: 112 51.698 2.204 0.480 0.547 0.928 0.550 CB 1.549 112 residues pruned to eliminate duplicates Z: 105 55.367 2.215 0.557 0.556 0.942 0.615 CB 1.582 105 residues pruned to eliminate duplicates Z: 57 42.971 2.272 0.693 0.548 0.911 0.661 CB 1.564 57 residues pruned to eliminate duplicates Z: 50 37.303 2.243 0.607 0.487 0.980 0.571 CB 1.529 50 residues pruned to eliminate duplicates Z: 84 49.475 2.247 0.499 0.535 0.940 0.639 CB 1.658 84 residues pruned to eliminate duplicates Z: 91 50.076 2.191 0.582 0.504 0.956 0.622 CB 1.587 91 residues pruned to eliminate duplicates Z: 104 55.832 2.231 0.548 0.558 0.932 0.621 CB 1.616 104 residues pruned to eliminate duplicates Z: 49 37.703 2.271 0.551 0.516 0.938 0.625 CB 1.623 49 residues pruned to eliminate duplicates Z: 116 54.315 2.234 0.515 0.503 0.930 0.583 CB 1.603 116 residues pruned to eliminate duplicates Z: 91 59.413 2.276 0.575 0.574 0.956 0.678 CB 1.701 91 residues pruned to eliminate duplicates Z: 85 54.807 2.275 0.524 0.555 0.952 0.607 CB 1.717 85 residues pruned to eliminate duplicates Z: 57 40.752 2.264 0.617 0.533 0.929 0.679 CB 1.550 57 residues pruned to eliminate duplicates Z: 116 50.358 2.218 0.472 0.523 0.887 0.574 CB 1.584 116 residues pruned to eliminate duplicates Z: 37 40.324 2.357 0.666 0.487 0.972 0.611 CB 1.784 37 residues pruned to eliminate duplicates Z: 103 58.043 2.242 0.522 0.589 0.941 0.686 CB 1.643 103 residues pruned to eliminate duplicates Z: 48 39.854 2.293 0.555 0.541 0.957 0.617 CB 1.636 48 residues pruned to eliminate duplicates Z: 75 42.807 2.147 0.539 0.588 0.892 0.622 CB 1.552 75 residues pruned to eliminate duplicates Z: 49 40.471 2.264 0.599 0.497 1.000 0.604 CB 1.618 49 residues pruned to eliminate duplicates Z: 118 56.638 2.224 0.595 0.508 0.932 0.564 CB 1.571 118 residues pruned to eliminate duplicates Z: 113 49.949 2.188 0.506 0.528 0.902 0.643 CB 1.545 113 residues pruned to eliminate duplicates Z: 58 37.910 2.122 0.544 0.579 0.930 0.737 CB 1.527 58 residues pruned to eliminate duplicates Z: 91 57.181 2.267 0.554 0.581 0.922 0.656 CB 1.717 91 residues pruned to eliminate duplicates Z: 61 43.910 2.188 0.616 0.537 0.950 0.700 CB 1.627 61 residues pruned to eliminate duplicates Z: 81 44.599 2.205 0.509 0.537 0.950 0.738 CB 1.520 81 residues pruned to eliminate duplicates Z: 103 56.113 2.233 0.527 0.587 0.941 0.725 CB 1.593 103 residues pruned to eliminate duplicates Z: 97 55.294 2.203 0.580 0.571 0.958 0.656 CB 1.580 97 residues pruned to eliminate duplicates Z: 55 39.901 2.114 0.602 0.602 0.944 0.667 CB 1.540 55 residues pruned to eliminate duplicates Z: 49 47.715 2.216 0.666 0.656 0.979 0.792 CB 1.647 49 residues pruned to eliminate duplicates Z: 83 56.432 2.271 0.612 0.584 0.939 0.707 CB 1.673 83 residues pruned to eliminate duplicates Z: 97 56.164 2.222 0.552 0.584 0.938 0.698 CB 1.635 97 residues pruned to eliminate duplicates Z: 105 54.344 2.199 0.546 0.565 0.933 0.673 CB 1.578 105 residues pruned to eliminate duplicates Z: 92 45.904 2.188 0.575 0.519 0.934 0.615 CB 1.467 92 residues pruned to eliminate duplicates Z: 103 60.027 2.230 0.642 0.579 0.931 0.696 CB 1.614 103 residues pruned to eliminate duplicates Z: 49 44.344 2.216 0.564 0.658 0.958 0.729 CB 1.664 49 residues pruned to eliminate duplicates Z: 84 57.290 2.258 0.580 0.594 0.940 0.723 CA 1.714 84 residues pruned to eliminate duplicates Z: 83 43.339 2.184 0.521 0.539 0.939 0.561 CB 1.477 83 residues pruned to eliminate duplicates Z: 95 61.387 2.244 0.605 0.594 0.979 0.617 CB 1.642 95 residues pruned to eliminate duplicates Z: 94 56.633 2.224 0.599 0.574 0.935 0.624 CB 1.643 94 residues pruned to eliminate duplicates Z: 103 58.991 2.234 0.632 0.590 0.931 0.676 CB 1.579 103 residues pruned to eliminate duplicates Z: 85 57.001 2.256 0.694 0.565 0.917 0.607 CB 1.667 85 residues pruned to eliminate duplicates Z: 104 60.300 2.215 0.706 0.576 0.922 0.631 CB 1.584 104 residues pruned to eliminate duplicates Z: 28 26.251 2.196 0.551 0.532 0.889 0.704 CA 1.616 28 residues pruned to eliminate duplicates Z: 96 64.102 2.237 0.711 0.605 0.958 0.674 CB 1.623 96 residues pruned to eliminate duplicates Z: 106 61.298 2.205 0.696 0.578 0.943 0.657 CB 1.573 106 residues pruned to eliminate duplicates Z: 28 25.792 2.206 0.583 0.583 0.852 0.593 CA 1.541 28 residues pruned to eliminate duplicates Z: 97 60.953 2.226 0.663 0.592 0.938 0.719 CB 1.641 97 residues pruned to eliminate duplicates Z: 62 30.125 2.167 0.488 0.464 0.836 0.459 CB 1.485 62 residues pruned to eliminate duplicates Z: 26 32.060 2.238 0.777 0.617 0.920 0.720 CA 1.569 26 residues pruned to eliminate duplicates Z: 104 62.254 2.229 0.717 0.582 0.942 0.709 CB 1.573 104 residues pruned to eliminate duplicates Z: 98 60.674 2.217 0.685 0.583 0.938 0.670 CB 1.624 98 residues pruned to eliminate duplicates Z: 83 46.090 2.184 0.645 0.544 0.902 0.524 CB 1.504 83 residues pruned to eliminate duplicates Z: 33 30.883 2.147 0.569 0.568 0.969 0.625 CA 1.566 33 residues pruned to eliminate duplicates Z: 31 27.735 2.138 0.709 0.530 0.833 0.633 CA 1.614 31 residues pruned to eliminate duplicates Z: 27 29.072 2.213 0.646 0.579 0.885 0.654 CA 1.640 27 residues pruned to eliminate duplicates Z: 61 30.986 2.189 0.415 0.485 0.883 0.600 CB 1.485 61 residues pruned to eliminate duplicates Z: 81 53.354 2.236 0.754 0.558 0.913 0.575 CB 1.575 81 residues pruned to eliminate duplicates Z: 34 30.854 2.213 0.658 0.570 0.879 0.485 CA 1.557 34 residues pruned to eliminate duplicates Z: 105 57.917 2.209 0.702 0.561 0.904 0.644 CB 1.575 105 residues pruned to eliminate duplicates Z: 105 60.718 2.208 0.666 0.587 0.952 0.673 CB 1.564 105 residues pruned to eliminate duplicates Z: 97 60.113 2.229 0.682 0.582 0.969 0.646 CB 1.561 97 residues pruned to eliminate duplicates Z: 31 29.230 2.113 0.646 0.562 0.900 0.600 CA 1.606 31 residues pruned to eliminate duplicates Z: 86 59.181 2.246 0.690 0.570 0.953 0.659 CB 1.658 86 residues pruned to eliminate duplicates Z: 105 59.010 2.208 0.677 0.558 0.942 0.615 CB 1.568 105 residues pruned to eliminate duplicates Z: 105 60.258 2.213 0.725 0.567 0.942 0.635 CB 1.540 105 residues pruned to eliminate duplicates Z: 92 59.351 2.246 0.705 0.569 0.923 0.615 CB 1.646 92 residues pruned to eliminate duplicates Z: 112 60.975 2.217 0.656 0.581 0.919 0.631 CB 1.587 112 residues pruned to eliminate duplicates Z: 57 46.925 2.160 0.712 0.609 0.946 0.679 CB 1.617 57 residues pruned to eliminate duplicates Z: 37 16.838 2.098 0.323 0.442 0.861 0.444 CB 1.246 37 residues pruned to eliminate duplicates Z: 38 19.990 2.105 0.468 0.425 0.892 0.432 CB 1.289 38 residues pruned to eliminate duplicates Z: 10 14.999 2.141 0.407 0.669 1.000 0.667 CA 1.420 10 residues pruned to eliminate duplicates Z: 109 55.178 2.153 0.722 0.556 0.907 0.657 CB 1.495 109 residues pruned to eliminate duplicates Z: 38 15.693 2.123 0.334 0.392 0.838 0.378 CB 1.219 38 residues pruned to eliminate duplicates Z: 35 15.375 2.058 0.417 0.329 0.824 0.382 CB 1.324 35 residues pruned to eliminate duplicates Z: 36 18.406 2.144 0.371 0.381 0.914 0.400 CB 1.313 36 residues pruned to eliminate duplicates Z: 33 17.322 2.121 0.407 0.397 0.875 0.438 CB 1.307 33 residues pruned to eliminate duplicates Z: 25 16.712 2.152 0.411 0.416 0.958 0.417 CB 1.279 25 residues pruned to eliminate duplicates Z: 59 31.259 2.125 0.625 0.393 0.897 0.552 CB 1.484 59 residues pruned to eliminate duplicates Z: 18 10.470 2.138 0.443 0.375 0.824 0.235 CB 1.143 18 residues pruned to eliminate duplicates Z: 15 8.614 2.013 0.425 0.328 0.929 0.357 CB 1.044 15 residues pruned to eliminate duplicates Z: 32 15.392 2.158 0.310 0.368 0.839 0.387 CB 1.344 32 residues pruned to eliminate duplicates Z: 26 14.442 2.108 0.393 0.405 0.880 0.360 CB 1.235 26 residues pruned to eliminate duplicates Z: 25 15.988 2.193 0.561 0.372 0.792 0.417 CB 1.380 25 residues pruned to eliminate duplicates Z: 20 10.408 2.149 0.393 0.341 0.789 0.474 CB 1.201 20 residues pruned to eliminate duplicates Z: 21 11.087 2.037 0.497 0.292 0.800 0.400 CB 1.284 21 residues pruned to eliminate duplicates Z: 78 43.266 2.171 0.571 0.548 0.935 0.623 CB 1.475 78 residues pruned to eliminate duplicates Z: 35 21.319 2.162 0.417 0.430 0.912 0.500 CB 1.407 35 residues pruned to eliminate duplicates Z: 25 11.358 2.130 0.273 0.358 0.792 0.500 CB 1.259 25 residues pruned to eliminate duplicates Z: 22 11.441 2.089 0.324 0.362 0.810 0.571 CB 1.294 22 residues pruned to eliminate duplicates Z: 6 5.726 1.495 0.717 0.469 1.000 0.600 CA 1.030 6 residues pruned to eliminate duplicates Z: 30 10.831 1.971 0.439 0.271 0.862 0.379 CB 1.067 30 residues pruned to eliminate duplicates Z: 25 16.933 2.159 0.708 0.480 0.833 0.542 CB 1.147 25 residues pruned to eliminate duplicates Z: 11 15.665 2.115 0.652 0.623 0.900 0.600 CB 1.403 11 residues pruned to eliminate duplicates Z: 10 22.864 2.186 0.814 0.675 1.000 0.889 CB 1.637 11 residues pruned to eliminate duplicates Z: 6 6.732 1.732 0.783 0.386 1.000 0.400 CA 1.100 6 residues pruned to eliminate duplicates Z: 12 13.043 2.041 0.569 0.627 0.818 0.636 CB 1.331 12 residues pruned to eliminate duplicates Z: 10 17.463 2.198 0.597 0.660 0.889 0.778 CB 1.608 10 residues pruned to eliminate duplicates Z: 10 14.475 2.122 0.698 0.572 0.889 0.667 CB 1.406 10 residues pruned to eliminate duplicates Z: 21 17.406 2.202 0.555 0.458 0.900 0.600 CB 1.318 21 residues pruned to eliminate duplicates Z: 26 17.306 2.095 0.465 0.440 0.920 0.600 CB 1.303 26 residues pruned to eliminate duplicates Z: 19 10.631 1.769 0.542 0.341 0.889 0.333 CB 1.228 19 residues pruned to eliminate duplicates Z: 13 9.030 2.005 0.530 0.429 0.667 0.417 CA 1.372 13 residues pruned to eliminate duplicates Z: 17 9.254 1.838 0.464 0.389 0.750 0.312 CB 1.289 17 residues pruned to eliminate duplicates Z: 13 7.208 1.949 0.244 0.350 0.833 0.417 CB 1.211 13 residues pruned to eliminate duplicates Z: 15 14.548 2.114 0.485 0.439 0.857 0.357 CB 1.538 15 residues pruned to eliminate duplicates Z: 14 19.111 2.066 0.770 0.507 0.923 0.538 CA 1.560 17 residues pruned to eliminate duplicates Z: 6 2.172 1.425 0.526 0.247 0.600 0.400 CA 0.997 6 residues pruned to eliminate duplicates Z: 17 10.075 1.853 0.537 0.367 0.750 0.500 CA 1.359 17 residues pruned to eliminate duplicates Z: 13 16.100 2.043 0.582 0.589 0.917 0.667 CB 1.440 13 residues pruned to eliminate duplicates Z: 10 9.351 2.004 0.339 0.575 0.778 0.667 CA 1.389 10 residues pruned to eliminate duplicates Z: 12 14.161 1.934 0.471 0.548 1.000 0.636 CA 1.433 12 residues pruned to eliminate duplicates Z: 15 13.659 2.053 0.423 0.498 0.786 0.500 CA 1.594 15 residues pruned to eliminate duplicates Z: 28 15.262 1.886 0.495 0.508 0.926 0.593 CB 1.116 25 residues pruned to eliminate duplicates Z: 11 10.699 1.993 0.184 0.633 1.000 0.400 CB 1.266 11 residues pruned to eliminate duplicates Z: 11 13.240 2.052 0.582 0.596 0.900 0.600 CB 1.307 11 residues pruned to eliminate duplicates Z: 24 15.094 1.939 0.470 0.553 0.783 0.609 CB 1.340 24 residues pruned to eliminate duplicates Z: 12 11.086 1.994 0.327 0.600 0.909 0.636 CB 1.263 12 residues pruned to eliminate duplicates Z: 12 12.639 2.042 0.379 0.628 0.909 0.636 CB 1.320 12 residues pruned to eliminate duplicates Z: 17 7.302 1.655 0.460 0.414 0.812 0.438 CB 1.018 17 residues pruned to eliminate duplicates Z: 12 15.341 2.018 0.630 0.611 1.000 0.727 CB 1.265 15 residues pruned to eliminate duplicates Z: 9 12.827 1.870 0.346 0.853 1.000 0.875 CB 1.331 9 residues pruned to eliminate duplicates Z: 18 13.127 1.788 0.437 0.572 0.941 0.529 CB 1.227 12 residues pruned to eliminate duplicates Z: 6 2.853 1.552 0.388 0.362 0.600 0.600 CA 1.146 6 residues pruned to eliminate duplicates Z: 41 34.642 2.211 0.672 0.509 0.950 0.600 CB 1.544 41 residues pruned to eliminate duplicates Z: 71 42.929 2.208 0.453 0.557 0.943 0.600 CB 1.604 71 residues pruned to eliminate duplicates Z: 35 32.102 2.134 0.471 0.630 0.941 0.647 CA 1.649 35 residues pruned to eliminate duplicates Z: 30 23.304 2.042 0.370 0.603 0.931 0.552 CA 1.506 30 residues pruned to eliminate duplicates Z: 38 26.852 2.048 0.373 0.651 0.892 0.622 CB 1.529 38 residues pruned to eliminate duplicates Z: 22 30.980 2.107 0.548 0.787 0.952 0.714 CA 1.691 22 residues pruned to eliminate duplicates Z: 37 24.520 1.988 0.389 0.608 0.917 0.472 CB 1.456 37 residues pruned to eliminate duplicates Z: 38 29.384 2.068 0.467 0.625 0.892 0.676 CB 1.586 38 residues pruned to eliminate duplicates Z: 71 45.998 2.214 0.588 0.547 0.971 0.586 CB 1.538 71 residues pruned to eliminate duplicates Z: 31 27.238 2.117 0.495 0.625 0.900 0.633 CB 1.552 31 residues pruned to eliminate duplicates Z: 37 29.292 2.076 0.554 0.584 0.917 0.472 CB 1.523 37 residues pruned to eliminate duplicates Z: 37 31.596 2.059 0.591 0.601 0.972 0.389 CB 1.502 37 residues pruned to eliminate duplicates Z: 37 32.342 2.114 0.497 0.668 0.944 0.750 CB 1.544 37 residues pruned to eliminate duplicates Z: 38 30.546 2.095 0.561 0.609 0.919 0.622 CB 1.506 38 residues pruned to eliminate duplicates Z: 69 47.980 2.233 0.660 0.538 0.956 0.559 CB 1.581 69 residues pruned to eliminate duplicates Z: 36 31.727 2.077 0.598 0.622 0.943 0.600 CB 1.528 36 residues pruned to eliminate duplicates Z: 45 30.339 2.015 0.482 0.617 0.977 0.568 CB 1.403 45 residues pruned to eliminate duplicates Z: 29 34.605 2.168 0.657 0.674 0.964 0.536 CB 1.609 29 residues pruned to eliminate duplicates Z: 40 29.444 2.062 0.526 0.597 0.923 0.615 CB 1.480 40 residues pruned to eliminate duplicates Z: 31 35.933 2.150 0.703 0.674 0.967 0.433 CB 1.579 31 residues pruned to eliminate duplicates Z: 34 34.141 2.175 0.588 0.625 0.970 0.515 CB 1.577 34 residues pruned to eliminate duplicates Z: 79 46.270 2.153 0.667 0.536 0.923 0.615 CB 1.526 79 residues pruned to eliminate duplicates Z: 35 36.584 2.146 0.644 0.641 0.971 0.647 CB 1.606 35 residues pruned to eliminate duplicates Z: 71 48.424 2.199 0.647 0.590 0.971 0.557 CB 1.510 71 residues pruned to eliminate duplicates Z: 32 33.262 2.196 0.583 0.615 0.935 0.581 CB 1.648 32 residues pruned to eliminate duplicates Z: 37 25.203 2.023 0.517 0.574 0.917 0.389 CB 1.391 37 residues pruned to eliminate duplicates Z: 48 33.322 2.022 0.573 0.614 0.979 0.660 CB 1.403 48 residues pruned to eliminate duplicates Z: 14 9.463 1.821 0.175 0.538 1.000 0.462 CB 1.182 14 residues pruned to eliminate duplicates Z: 25 14.477 1.847 0.476 0.593 0.958 0.542 CB 1.035 25 residues pruned to eliminate duplicates Z: 35 33.939 2.120 0.644 0.647 0.912 0.618 CB 1.596 35 residues pruned to eliminate duplicates Z: 14 11.936 1.935 0.322 0.587 0.923 0.615 CB 1.290 14 residues pruned to eliminate duplicates Z: 35 27.857 2.050 0.619 0.626 0.912 0.353 CB 1.402 35 residues pruned to eliminate duplicates Z: 46 30.309 1.993 0.602 0.582 0.933 0.511 CB 1.401 46 residues pruned to eliminate duplicates Z: 27 13.271 1.716 0.362 0.531 0.923 0.423 CB 1.169 27 residues pruned to eliminate duplicates Z: 47 29.028 1.986 0.555 0.613 0.870 0.543 CB 1.432 47 residues pruned to eliminate duplicates Z: 26 12.986 1.776 0.301 0.562 0.880 0.560 CB 1.202 26 residues pruned to eliminate duplicates Z: 13 8.572 1.651 0.521 0.563 0.833 0.583 CB 1.113 13 residues pruned to eliminate duplicates Z: 9 10.602 1.808 0.692 0.649 0.875 0.750 CB 1.219 9 residues pruned to eliminate duplicates Z: 11 11.828 1.739 0.623 0.605 1.000 0.700 CB 1.199 11 residues pruned to eliminate duplicates Z: 13 9.813 1.747 0.528 0.465 0.917 0.500 CB 1.200 13 residues pruned to eliminate duplicates Z: 17 15.072 1.915 0.312 0.580 0.938 0.625 CA 1.482 17 residues pruned to eliminate duplicates Z: 6 4.915 1.588 0.439 0.609 0.800 0.600 N 1.084 6 residues pruned to eliminate duplicates Z: 18 12.825 1.703 0.400 0.495 0.882 0.529 CA 1.485 18 residues pruned to eliminate duplicates Z: 10 8.039 1.963 0.086 0.594 0.778 0.444 CA 1.478 10 residues pruned to eliminate duplicates Z: 12 9.657 1.922 0.250 0.508 0.818 0.364 CB 1.470 12 residues pruned to eliminate duplicates Z: 6 2.626 1.736 -0.066 0.207 0.800 0.200 CA 1.281 6 residues pruned to eliminate duplicates Z: 32 21.490 1.932 0.502 0.468 0.935 0.613 CA 1.469 21 residues pruned to eliminate duplicates Z: 13 19.529 2.119 0.225 0.856 1.000 1.000 CA 1.601 13 residues pruned to eliminate duplicates Z: 20 17.206 1.990 0.680 0.375 1.000 0.632 CB 1.350 20 residues pruned to eliminate duplicates Z: 21 33.495 2.168 0.850 0.661 1.000 0.700 CB 1.608 21 residues pruned to eliminate duplicates Z: 22 31.409 2.111 0.764 0.611 1.000 0.714 CB 1.657 22 residues pruned to eliminate duplicates Z: 21 31.401 2.152 0.714 0.649 1.000 0.650 CB 1.658 21 residues pruned to eliminate duplicates Z: 21 32.161 2.154 0.813 0.633 1.000 0.750 CB 1.625 21 residues pruned to eliminate duplicates Z: 21 32.243 2.141 0.781 0.657 1.000 0.800 CB 1.634 31 residues pruned to eliminate duplicates Z: 13 18.932 2.077 0.260 0.887 1.000 0.667 CA 1.506 13 residues pruned to eliminate duplicates Z: 21 32.205 2.158 0.805 0.660 1.000 0.800 CB 1.593 21 residues pruned to eliminate duplicates Z: 22 30.333 2.100 0.795 0.625 1.000 0.810 CB 1.561 22 residues pruned to eliminate duplicates Z: 21 30.741 2.167 0.775 0.636 1.000 0.600 CB 1.573 21 residues pruned to eliminate duplicates Z: 22 29.259 2.094 0.748 0.616 1.000 0.762 CB 1.563 22 residues pruned to eliminate duplicates Z: 21 29.513 2.170 0.684 0.643 1.000 0.750 CB 1.580 21 residues pruned to eliminate duplicates Z: 21 31.911 2.181 0.729 0.643 1.000 0.650 CB 1.655 21 residues pruned to eliminate duplicates Z: 21 28.252 2.163 0.706 0.631 0.950 0.700 CB 1.594 21 residues pruned to eliminate duplicates Z: 21 28.542 2.152 0.600 0.653 1.000 0.800 CB 1.608 21 residues pruned to eliminate duplicates Z: 19 19.982 2.067 0.513 0.547 0.944 0.667 CB 1.523 19 residues pruned to eliminate duplicates Z: 53 38.222 2.242 0.591 0.475 0.962 0.577 CB 1.585 53 residues pruned to eliminate duplicates Z: 9 7.790 2.197 0.301 0.527 0.750 0.625 CA 1.251 9 residues pruned to eliminate duplicates Z: 14 13.213 1.916 0.765 0.540 0.846 0.538 CB 1.231 14 residues pruned to eliminate duplicates Z: 12 14.961 2.019 0.649 0.622 1.000 0.818 CA 1.208 12 residues pruned to eliminate duplicates Z: 10 19.797 2.214 0.740 0.680 0.889 0.889 CA 1.633 10 residues pruned to eliminate duplicates Z: 10 13.632 2.202 0.538 0.625 0.889 0.778 CA 1.342 10 residues pruned to eliminate duplicates Z: 39 35.726 2.253 0.778 0.481 0.974 0.605 CB 1.515 39 residues pruned to eliminate duplicates Z: 42 31.687 2.330 0.666 0.401 0.902 0.634 CB 1.567 42 residues pruned to eliminate duplicates Z: 38 31.106 2.241 0.722 0.435 0.973 0.568 CB 1.456 38 residues pruned to eliminate duplicates Z: 39 30.357 2.256 0.622 0.431 0.947 0.553 CB 1.526 39 residues pruned to eliminate duplicates Z: 40 25.478 2.228 0.488 0.392 0.923 0.487 CB 1.494 40 residues pruned to eliminate duplicates Z: 39 34.960 2.252 0.804 0.506 0.921 0.658 CB 1.507 39 residues pruned to eliminate duplicates Z: 59 37.808 2.191 0.426 0.556 0.931 0.586 CB 1.616 59 residues pruned to eliminate duplicates Z: 53 40.859 2.230 0.763 0.484 0.923 0.577 CB 1.586 53 residues pruned to eliminate duplicates Z: 37 30.759 2.305 0.600 0.455 0.944 0.639 CB 1.541 37 residues pruned to eliminate duplicates Z: 39 34.546 2.262 0.714 0.472 0.947 0.553 CB 1.570 39 residues pruned to eliminate duplicates Z: 28 23.488 2.274 0.549 0.408 0.889 0.519 CB 1.589 28 residues pruned to eliminate duplicates Z: 41 29.069 2.206 0.591 0.425 0.950 0.600 CB 1.490 41 residues pruned to eliminate duplicates Z: 42 27.617 2.180 0.578 0.438 0.902 0.585 CB 1.482 42 residues pruned to eliminate duplicates Z: 28 28.900 2.279 0.662 0.437 1.000 0.593 CB 1.567 28 residues pruned to eliminate duplicates Z: 38 35.239 2.265 0.682 0.473 1.000 0.622 CB 1.563 38 residues pruned to eliminate duplicates Z: 39 29.925 2.258 0.598 0.451 0.921 0.632 CB 1.536 39 residues pruned to eliminate duplicates Z: 69 42.908 2.217 0.570 0.522 0.941 0.544 CB 1.554 69 residues pruned to eliminate duplicates Z: 36 27.556 2.240 0.612 0.439 0.886 0.486 CB 1.551 36 residues pruned to eliminate duplicates Z: 39 32.711 2.261 0.677 0.450 0.947 0.579 CB 1.555 39 residues pruned to eliminate duplicates Z: 40 35.786 2.246 0.698 0.493 0.974 0.615 CB 1.552 40 residues pruned to eliminate duplicates Z: 38 33.614 2.261 0.599 0.503 1.000 0.622 CB 1.524 38 residues pruned to eliminate duplicates 328 residues left after pruning, divided into chains as follows: A: 9 B: 9 C: 10 D: 168 E: 26 F: 106 CC for partial structure against native data = 38.66 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.418, Connect. = 0.735 for dens.mod. cycle 1 = 0.300, Contrast = 0.471, Connect. = 0.755 for dens.mod. cycle 2 = 0.300, Contrast = 0.564, Connect. = 0.786 for dens.mod. cycle 3 = 0.300, Contrast = 0.568, Connect. = 0.787 for dens.mod. cycle 4 = 0.300, Contrast = 0.575, Connect. = 0.788 for dens.mod. cycle 5 = 0.300, Contrast = 0.577, Connect. = 0.789 for dens.mod. cycle 6 = 0.300, Contrast = 0.582, Connect. = 0.791 for dens.mod. cycle 7 = 0.300, Contrast = 0.584, Connect. = 0.791 for dens.mod. cycle 8 = 0.300, Contrast = 0.586, Connect. = 0.792 for dens.mod. cycle 9 = 0.300, Contrast = 0.587, Connect. = 0.793 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1957 peaks > 0.5 sigma used to seed fragment search Space for about 448 unique residues taking solvent into account 438 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 39 34.314 2.241 0.746 0.497 0.947 0.632 CB 1.506 B: 104 56.066 2.217 0.559 0.568 0.951 0.641 CB 1.573 C: 38 27.532 2.230 0.509 0.435 0.946 0.486 CB 1.520 38 residues pruned to eliminate duplicates D: 11 31.387 2.252 0.754 0.920 1.000 0.500 CB 1.770 E: 12 35.112 2.235 0.795 0.937 1.000 0.727 CB 1.837 F: 16 34.636 2.337 0.652 0.939 0.933 0.867 CA 1.725 G: 18 31.239 2.181 0.768 0.903 0.882 0.588 CA 1.588 17 residues pruned to eliminate duplicates H: 22 38.699 2.244 0.924 0.710 1.000 0.762 CB 1.616 12 residues pruned to eliminate duplicates I: 11 11.935 2.074 0.451 0.535 0.900 0.500 CB 1.346 11 residues pruned to eliminate duplicates J: 55 41.744 2.101 0.772 0.606 0.907 0.611 CB 1.520 52 residues pruned to eliminate duplicates K: 98 55.136 2.218 0.587 0.564 0.959 0.691 CB 1.559 98 residues pruned to eliminate duplicates L: 80 47.462 2.228 0.521 0.536 0.911 0.646 CB 1.669 80 residues pruned to eliminate duplicates M: 13 19.880 2.053 0.354 0.931 1.000 0.667 CB 1.443 13 residues pruned to eliminate duplicates N: 16 27.227 2.289 0.409 0.927 0.933 0.933 CA 1.637 17 residues pruned to eliminate duplicates O: 10 18.041 2.113 0.740 0.580 0.889 0.667 CB 1.704 P: 13 25.713 2.101 0.622 0.920 1.000 0.667 CB 1.534 13 residues pruned to eliminate duplicates Q: 14 26.006 2.060 0.611 0.909 1.000 0.692 CB 1.543 13 residues pruned to eliminate duplicates R: 92 60.795 2.245 0.689 0.576 0.945 0.681 CB 1.653 87 residues pruned to eliminate duplicates S: 17 25.798 1.936 0.670 0.899 0.938 0.500 CB 1.520 17 residues pruned to eliminate duplicates T: 12 29.983 2.211 0.594 0.919 1.000 1.000 CA 1.808 12 residues pruned to eliminate duplicates U: 10 15.128 2.018 0.430 0.789 1.000 0.556 CB 1.356 V: 17 25.525 2.223 0.347 0.923 0.938 0.875 CA 1.598 17 residues pruned to eliminate duplicates W: 29 28.373 2.092 0.644 0.572 0.929 0.786 CB 1.567 29 residues pruned to eliminate duplicates X: 6 6.105 2.008 0.105 0.574 0.800 0.600 CA 1.432 6 residues pruned to eliminate duplicates Y: 10 15.981 2.046 0.526 0.746 1.000 0.556 CA 1.369 10 residues pruned to eliminate duplicates Z: 17 37.201 2.258 0.850 0.925 0.938 0.438 CA 1.667 16 residues pruned to eliminate duplicates Z: 18 23.333 2.180 0.455 0.577 1.000 0.647 CB 1.657 17 residues pruned to eliminate duplicates Z: 19 11.826 1.902 0.564 0.471 0.833 0.500 CB 1.158 10 residues pruned to eliminate duplicates Z: 10 13.603 2.086 0.583 0.555 0.778 0.778 CB 1.674 10 residues pruned to eliminate duplicates Z: 13 26.757 2.188 0.445 0.925 1.000 0.750 CA 1.715 13 residues pruned to eliminate duplicates Z: 16 42.712 2.333 0.811 0.947 1.000 0.533 CA 1.803 16 residues pruned to eliminate duplicates Z: 9 16.418 2.090 0.780 0.743 0.875 0.625 CA 1.435 9 residues pruned to eliminate duplicates Z: 18 28.887 2.175 0.701 0.929 0.824 0.706 CA 1.608 18 residues pruned to eliminate duplicates Z: 10 16.104 2.124 0.579 0.579 0.889 0.778 CB 1.669 10 residues pruned to eliminate duplicates Z: 27 31.030 2.344 0.611 0.448 1.000 0.538 CB 1.700 27 residues pruned to eliminate duplicates Z: 16 24.685 2.314 0.253 0.932 0.933 0.933 CA 1.645 16 residues pruned to eliminate duplicates Z: 12 13.726 2.002 0.481 0.542 0.909 0.545 CB 1.474 10 residues pruned to eliminate duplicates Z: 7 10.381 2.060 0.266 0.588 1.000 0.667 CB 1.493 7 residues pruned to eliminate duplicates Z: 35 24.041 2.040 0.495 0.589 0.941 0.676 CB 1.319 35 residues pruned to eliminate duplicates Z: 18 34.583 2.209 0.818 0.903 0.882 0.529 CA 1.688 18 residues pruned to eliminate duplicates Z: 6 10.166 2.223 0.265 0.548 1.000 0.800 CB 1.542 Z: 110 58.310 2.192 0.565 0.589 0.963 0.716 CB 1.551 110 residues pruned to eliminate duplicates Z: 6 6.904 1.948 -0.024 0.671 1.000 0.600 CA 1.388 6 residues pruned to eliminate duplicates Z: 8 10.337 1.820 0.427 0.829 1.000 0.857 CA 1.132 8 residues pruned to eliminate duplicates Z: 17 27.299 2.256 0.443 0.876 0.875 0.688 CA 1.742 17 residues pruned to eliminate duplicates Z: 18 24.634 2.135 0.391 0.924 0.882 0.765 CA 1.601 18 residues pruned to eliminate duplicates Z: 13 31.783 2.109 0.786 0.918 1.000 0.583 N 1.718 13 residues pruned to eliminate duplicates Z: 16 39.285 2.344 0.836 0.948 0.933 0.867 CB 1.744 16 residues pruned to eliminate duplicates Z: 17 34.530 2.253 0.634 0.919 1.000 0.812 CA 1.653 17 residues pruned to eliminate duplicates Z: 105 49.424 2.163 0.545 0.548 0.904 0.644 CB 1.531 105 residues pruned to eliminate duplicates Z: 16 11.547 1.969 0.541 0.444 0.800 0.600 CA 1.301 Z: 86 53.705 2.224 0.584 0.539 0.976 0.659 CB 1.630 86 residues pruned to eliminate duplicates Z: 9 11.870 1.873 0.262 0.823 1.000 0.625 CB 1.342 Z: 18 29.949 1.971 0.865 0.872 1.000 0.588 CB 1.440 18 residues pruned to eliminate duplicates Z: 16 37.566 2.326 0.745 0.940 0.933 0.533 CA 1.778 16 residues pruned to eliminate duplicates Z: 18 30.879 2.168 0.614 0.920 0.941 0.765 CA 1.601 18 residues pruned to eliminate duplicates Z: 38 33.316 2.271 0.692 0.494 0.919 0.676 CB 1.561 38 residues pruned to eliminate duplicates Z: 15 17.602 2.086 0.391 0.673 0.929 0.571 CB 1.488 15 residues pruned to eliminate duplicates Z: 10 20.567 2.163 0.850 0.681 0.889 0.778 CB 1.633 Z: 84 57.179 2.255 0.613 0.571 0.952 0.675 CB 1.692 84 residues pruned to eliminate duplicates Z: 12 35.549 2.240 0.853 0.925 1.000 0.636 CB 1.812 12 residues pruned to eliminate duplicates Z: 50 47.605 2.161 0.819 0.662 0.959 0.592 CB 1.552 50 residues pruned to eliminate duplicates Z: 15 32.991 2.354 0.594 0.929 0.929 0.643 CB 1.770 15 residues pruned to eliminate duplicates Z: 27 32.284 2.342 0.617 0.476 1.000 0.577 CB 1.713 27 residues pruned to eliminate duplicates Z: 85 52.145 2.230 0.511 0.548 0.976 0.607 CB 1.651 85 residues pruned to eliminate duplicates Z: 44 31.282 2.205 0.536 0.475 0.884 0.558 CB 1.634 38 residues pruned to eliminate duplicates Z: 12 29.959 2.176 0.640 0.894 1.000 0.909 CA 1.816 12 residues pruned to eliminate duplicates Z: 21 12.250 2.146 0.367 0.384 0.950 0.550 CB 1.112 21 residues pruned to eliminate duplicates Z: 50 44.294 2.169 0.686 0.656 0.939 0.653 CB 1.595 50 residues pruned to eliminate duplicates Z: 13 28.419 2.084 0.902 0.937 1.000 0.750 CB 1.440 12 residues pruned to eliminate duplicates Z: 118 61.301 2.215 0.641 0.539 0.949 0.530 CB 1.582 104 residues pruned to eliminate duplicates Z: 33 34.117 2.176 0.798 0.538 0.938 0.750 CB 1.584 29 residues pruned to eliminate duplicates Z: 10 7.877 2.129 0.326 0.438 0.778 0.444 CB 1.274 10 residues pruned to eliminate duplicates Z: 12 27.797 2.215 0.448 0.924 1.000 0.727 CB 1.835 12 residues pruned to eliminate duplicates Z: 26 31.214 2.229 0.758 0.595 0.880 0.800 CB 1.653 26 residues pruned to eliminate duplicates Z: 29 24.825 2.092 0.693 0.520 0.821 0.679 CB 1.582 29 residues pruned to eliminate duplicates Z: 10 12.328 2.064 0.567 0.484 0.778 0.556 CB 1.660 10 residues pruned to eliminate duplicates Z: 11 4.274 1.803 -0.210 0.394 0.800 0.400 CB 1.327 Z: 14 21.279 1.964 0.607 0.904 0.923 0.615 CA 1.443 14 residues pruned to eliminate duplicates Z: 10 16.208 2.103 0.490 0.563 1.000 0.778 CB 1.622 10 residues pruned to eliminate duplicates Z: 13 16.206 2.047 0.781 0.484 0.833 0.833 CB 1.566 13 residues pruned to eliminate duplicates Z: 13 9.368 1.924 0.263 0.442 0.917 0.667 CB 1.288 13 residues pruned to eliminate duplicates Z: 37 20.863 2.140 0.433 0.394 0.889 0.528 CB 1.426 37 residues pruned to eliminate duplicates Z: 6 9.210 1.839 0.090 0.825 1.000 1.000 CB 1.551 Z: 13 11.600 1.793 0.707 0.476 0.750 0.583 CB 1.495 13 residues pruned to eliminate duplicates Z: 33 26.779 2.138 0.539 0.560 0.906 0.656 CB 1.498 33 residues pruned to eliminate duplicates Z: 18 25.485 1.909 0.672 0.883 1.000 0.412 CB 1.401 18 residues pruned to eliminate duplicates Z: 16 24.298 2.079 0.438 0.925 1.000 0.933 CB 1.472 16 residues pruned to eliminate duplicates Z: 47 33.817 2.215 0.558 0.495 0.957 0.609 CB 1.517 47 residues pruned to eliminate duplicates Z: 97 54.078 2.223 0.549 0.576 0.948 0.708 CB 1.572 97 residues pruned to eliminate duplicates Z: 13 11.391 1.961 0.710 0.561 0.750 0.667 CB 1.232 13 residues pruned to eliminate duplicates Z: 8 8.595 2.004 0.160 0.836 1.000 0.857 CB 1.046 8 residues pruned to eliminate duplicates Z: 104 49.173 2.180 0.487 0.522 0.932 0.612 CB 1.569 104 residues pruned to eliminate duplicates Z: 104 58.366 2.190 0.653 0.588 0.951 0.631 CB 1.535 104 residues pruned to eliminate duplicates Z: 36 23.114 2.129 0.664 0.478 0.857 0.629 CB 1.316 36 residues pruned to eliminate duplicates Z: 34 30.113 2.233 0.441 0.566 0.909 0.636 CB 1.680 34 residues pruned to eliminate duplicates Z: 10 13.125 2.161 0.629 0.665 0.778 0.667 CB 1.371 10 residues pruned to eliminate duplicates Z: 10 9.934 1.876 -0.082 0.925 1.000 1.000 CA 1.349 10 residues pruned to eliminate duplicates Z: 29 26.344 2.131 0.644 0.562 0.857 0.714 CB 1.562 29 residues pruned to eliminate duplicates Z: 31 25.828 2.026 0.676 0.525 0.900 0.700 CB 1.505 31 residues pruned to eliminate duplicates Z: 79 52.435 2.188 0.733 0.583 0.923 0.679 CB 1.565 79 residues pruned to eliminate duplicates Z: 17 32.615 2.195 0.643 0.932 0.938 0.750 CA 1.683 17 residues pruned to eliminate duplicates Z: 35 37.493 2.151 0.688 0.655 1.000 0.706 CB 1.533 33 residues pruned to eliminate duplicates Z: 12 26.959 2.193 0.460 0.926 1.000 0.545 CB 1.780 13 residues pruned to eliminate duplicates Z: 13 20.231 2.093 0.296 0.914 1.000 0.917 CA 1.523 13 residues pruned to eliminate duplicates Z: 39 29.918 2.228 0.516 0.502 0.947 0.579 CB 1.513 39 residues pruned to eliminate duplicates Z: 12 16.344 2.128 0.271 0.761 1.000 0.818 CA 1.444 12 residues pruned to eliminate duplicates Z: 33 38.883 2.247 0.658 0.634 1.000 0.812 CB 1.626 33 residues pruned to eliminate duplicates Z: 25 12.141 2.066 0.406 0.345 0.833 0.375 CB 1.212 25 residues pruned to eliminate duplicates Z: 7 10.399 1.950 0.903 0.730 0.833 0.667 CA 1.116 7 residues pruned to eliminate duplicates Z: 8 11.016 2.002 0.378 0.587 0.857 0.429 CA 1.620 12 residues pruned to eliminate duplicates Z: 38 29.933 2.252 0.540 0.459 0.973 0.486 CB 1.521 38 residues pruned to eliminate duplicates Z: 35 28.398 1.960 0.701 0.611 0.971 0.618 CB 1.354 35 residues pruned to eliminate duplicates Z: 57 50.448 2.202 0.730 0.633 0.964 0.661 CB 1.619 57 residues pruned to eliminate duplicates Z: 10 13.425 1.980 0.482 0.791 0.889 0.667 CA 1.328 10 residues pruned to eliminate duplicates Z: 121 52.036 2.162 0.584 0.519 0.917 0.608 CB 1.485 121 residues pruned to eliminate duplicates Z: 25 16.800 2.094 0.621 0.445 0.833 0.500 CB 1.283 25 residues pruned to eliminate duplicates Z: 15 18.437 2.027 0.311 0.702 1.000 0.571 CB 1.542 15 residues pruned to eliminate duplicates Z: 12 15.249 1.923 0.846 0.645 0.818 0.636 CA 1.382 12 residues pruned to eliminate duplicates Z: 10 11.559 1.752 0.833 0.688 1.000 0.889 CB 1.010 11 residues pruned to eliminate duplicates Z: 7 6.377 1.634 0.493 0.728 0.833 0.500 CB 1.043 7 residues pruned to eliminate duplicates Z: 17 18.616 2.223 0.393 0.414 0.938 0.688 CB 1.755 17 residues pruned to eliminate duplicates Z: 59 42.115 2.206 0.608 0.539 0.983 0.690 CB 1.527 59 residues pruned to eliminate duplicates Z: 7 7.883 1.926 0.339 0.548 0.833 0.333 CB 1.429 7 residues pruned to eliminate duplicates Z: 18 26.655 1.958 0.730 0.863 1.000 0.529 CB 1.400 18 residues pruned to eliminate duplicates Z: 17 38.164 2.206 0.873 0.932 0.938 0.812 CA 1.720 16 residues pruned to eliminate duplicates Z: 10 10.937 1.824 0.669 0.435 0.889 0.889 N 1.441 10 residues pruned to eliminate duplicates Z: 13 16.538 2.021 0.537 0.587 1.000 0.750 CB 1.414 13 residues pruned to eliminate duplicates Z: 6 10.461 2.292 -0.076 0.819 1.000 0.800 CA 1.675 6 residues pruned to eliminate duplicates Z: 36 20.526 1.937 0.465 0.511 0.914 0.600 CB 1.322 36 residues pruned to eliminate duplicates Z: 9 7.538 1.687 0.587 0.507 0.875 0.750 CB 1.130 Z: 30 16.322 1.955 0.493 0.453 0.897 0.586 CB 1.216 27 residues pruned to eliminate duplicates Z: 18 23.709 2.009 0.435 0.893 0.941 0.647 CA 1.521 18 residues pruned to eliminate duplicates Z: 51 33.962 2.111 0.527 0.492 0.960 0.660 CB 1.564 51 residues pruned to eliminate duplicates Z: 12 28.558 2.222 0.512 0.943 1.000 1.000 CA 1.776 12 residues pruned to eliminate duplicates Z: 80 52.377 2.267 0.587 0.576 0.924 0.658 CB 1.647 80 residues pruned to eliminate duplicates Z: 31 27.834 2.240 0.566 0.362 0.933 0.533 CB 1.800 31 residues pruned to eliminate duplicates Z: 28 27.677 2.264 0.726 0.421 0.926 0.556 CB 1.598 28 residues pruned to eliminate duplicates Z: 75 47.370 2.222 0.598 0.567 0.919 0.622 CB 1.581 75 residues pruned to eliminate duplicates Z: 105 58.179 2.225 0.557 0.582 0.952 0.644 CB 1.599 105 residues pruned to eliminate duplicates Z: 11 13.880 1.921 0.506 0.707 1.000 0.700 CB 1.257 11 residues pruned to eliminate duplicates Z: 14 11.021 1.936 0.266 0.469 0.846 0.308 CA 1.521 9 residues pruned to eliminate duplicates Z: 20 28.500 2.166 0.561 0.704 1.000 0.842 CB 1.606 13 residues pruned to eliminate duplicates Z: 10 9.498 1.749 0.507 0.646 0.889 0.667 CB 1.180 19 residues pruned to eliminate duplicates Z: 17 28.143 1.995 0.689 0.884 1.000 0.500 CB 1.508 17 residues pruned to eliminate duplicates Z: 69 42.020 2.184 0.574 0.558 0.926 0.618 CB 1.512 67 residues pruned to eliminate duplicates Z: 7 4.503 1.909 0.478 0.511 0.833 0.500 CB 0.773 7 residues pruned to eliminate duplicates Z: 17 23.516 1.962 0.648 0.860 0.938 0.375 CB 1.426 17 residues pruned to eliminate duplicates Z: 89 44.253 2.111 0.568 0.573 0.932 0.545 CB 1.426 89 residues pruned to eliminate duplicates Z: 79 44.973 2.176 0.562 0.565 0.923 0.705 CB 1.524 79 residues pruned to eliminate duplicates Z: 61 40.624 2.167 0.617 0.528 0.883 0.500 CB 1.649 61 residues pruned to eliminate duplicates Z: 17 26.983 2.244 0.403 0.870 0.938 0.750 CA 1.669 17 residues pruned to eliminate duplicates Z: 23 37.054 2.222 0.910 0.684 0.955 0.727 CB 1.647 23 residues pruned to eliminate duplicates Z: 79 49.844 2.190 0.600 0.559 0.962 0.718 CB 1.583 79 residues pruned to eliminate duplicates Z: 21 35.956 2.224 0.893 0.662 0.950 0.800 CB 1.730 22 residues pruned to eliminate duplicates Z: 15 30.974 2.308 0.580 0.937 0.929 0.786 CB 1.701 15 residues pruned to eliminate duplicates Z: 22 35.373 2.233 0.809 0.666 0.952 0.857 CB 1.721 22 residues pruned to eliminate duplicates Z: 23 25.072 2.250 0.569 0.464 0.955 0.500 CB 1.646 23 residues pruned to eliminate duplicates Z: 23 16.289 1.976 0.620 0.450 0.864 0.682 CB 1.323 13 residues pruned to eliminate duplicates Z: 8 11.245 1.997 0.315 0.743 0.857 0.714 CA 1.519 8 residues pruned to eliminate duplicates Z: 11 15.624 2.138 0.402 0.599 1.000 0.800 CA 1.500 11 residues pruned to eliminate duplicates Z: 9 11.948 1.942 0.104 0.814 1.000 0.625 CA 1.499 9 residues pruned to eliminate duplicates Z: 24 36.531 2.193 0.866 0.680 0.957 0.696 CB 1.649 24 residues pruned to eliminate duplicates Z: 60 42.224 2.219 0.538 0.547 1.000 0.627 CB 1.537 60 residues pruned to eliminate duplicates Z: 28 12.943 2.005 0.414 0.370 0.815 0.407 CB 1.239 28 residues pruned to eliminate duplicates Z: 104 53.152 2.193 0.569 0.548 0.942 0.670 CB 1.542 104 residues pruned to eliminate duplicates Z: 55 37.346 2.127 0.551 0.624 0.907 0.667 CB 1.511 55 residues pruned to eliminate duplicates Z: 69 43.396 2.165 0.537 0.542 0.941 0.618 CB 1.612 69 residues pruned to eliminate duplicates Z: 44 31.081 2.092 0.409 0.566 0.930 0.605 CB 1.621 44 residues pruned to eliminate duplicates Z: 56 41.329 2.099 0.737 0.666 0.873 0.527 CB 1.502 56 residues pruned to eliminate duplicates Z: 25 27.849 2.136 0.455 0.784 0.917 0.708 CA 1.555 25 residues pruned to eliminate duplicates Z: 23 24.071 2.173 0.551 0.430 0.955 0.591 CA 1.716 23 residues pruned to eliminate duplicates Z: 35 31.204 2.266 0.685 0.447 0.971 0.647 CB 1.525 35 residues pruned to eliminate duplicates Z: 33 29.909 2.237 0.405 0.555 0.969 0.688 CB 1.646 33 residues pruned to eliminate duplicates Z: 15 12.059 1.556 0.370 0.624 1.000 0.357 N 1.344 Z: 36 37.343 2.117 0.786 0.613 1.000 0.829 CB 1.500 35 residues pruned to eliminate duplicates Z: 16 32.883 2.302 0.546 0.885 1.000 0.800 CA 1.722 16 residues pruned to eliminate duplicates Z: 8 14.420 1.967 0.437 0.870 1.000 0.714 CA 1.407 8 residues pruned to eliminate duplicates Z: 15 15.183 1.940 0.736 0.529 0.857 0.429 CA 1.366 17 residues pruned to eliminate duplicates Z: 6 5.556 1.789 0.055 0.799 0.800 0.800 CA 1.268 6 residues pruned to eliminate duplicates Z: 8 9.264 2.062 0.214 0.906 1.000 1.000 CB 0.995 8 residues pruned to eliminate duplicates Z: 11 13.040 1.920 0.641 0.434 0.900 0.800 CB 1.557 11 residues pruned to eliminate duplicates Z: 9 10.091 1.985 0.176 0.883 1.000 0.625 CB 1.106 9 residues pruned to eliminate duplicates Z: 9 8.694 1.960 0.184 0.730 0.875 0.750 CA 1.231 9 residues pruned to eliminate duplicates Z: 104 56.865 2.209 0.565 0.564 0.932 0.689 CB 1.635 104 residues pruned to eliminate duplicates Z: 14 13.433 1.898 0.711 0.502 0.846 0.462 CB 1.354 14 residues pruned to eliminate duplicates Z: 10 10.822 1.944 0.256 0.802 0.889 0.778 CA 1.276 10 residues pruned to eliminate duplicates Z: 11 7.832 1.657 0.444 0.535 0.800 0.700 CB 1.250 9 residues pruned to eliminate duplicates Z: 8 9.821 1.952 0.224 0.903 1.000 1.000 CB 1.108 8 residues pruned to eliminate duplicates Z: 13 13.905 1.842 0.546 0.583 0.917 0.583 CB 1.420 13 residues pruned to eliminate duplicates Z: 17 24.168 2.019 0.336 0.929 1.000 0.750 CB 1.567 17 residues pruned to eliminate duplicates Z: 13 32.927 2.226 0.830 0.837 1.000 0.833 CA 1.746 13 residues pruned to eliminate duplicates Z: 8 3.904 1.592 -0.256 0.649 1.000 0.571 CB 1.086 Z: 7 3.739 1.718 0.034 0.538 0.833 0.833 CB 0.993 7 residues pruned to eliminate duplicates Z: 10 16.848 2.149 0.578 0.695 1.000 0.778 CA 1.387 10 residues pruned to eliminate duplicates Z: 8 7.273 2.073 0.198 0.903 0.857 0.143 CB 0.921 8 residues pruned to eliminate duplicates Z: 11 25.906 2.197 0.726 0.730 1.000 1.000 CB 1.757 11 residues pruned to eliminate duplicates Z: 38 33.134 2.230 0.722 0.482 0.946 0.622 CB 1.527 38 residues pruned to eliminate duplicates Z: 69 52.925 2.202 0.679 0.595 0.971 0.706 CB 1.633 69 residues pruned to eliminate duplicates Z: 13 34.758 2.166 0.858 0.925 1.000 0.583 CA 1.749 13 residues pruned to eliminate duplicates Z: 17 27.419 1.958 0.809 0.923 0.938 0.438 CB 1.451 17 residues pruned to eliminate duplicates Z: 91 44.920 2.168 0.523 0.541 0.944 0.489 CB 1.459 91 residues pruned to eliminate duplicates Z: 20 18.156 2.197 0.434 0.486 0.895 0.632 CB 1.498 20 residues pruned to eliminate duplicates Z: 16 10.597 1.658 0.836 0.456 0.933 0.533 CB 1.008 16 residues pruned to eliminate duplicates Z: 11 8.818 1.838 0.557 0.590 0.800 0.600 CB 1.118 11 residues pruned to eliminate duplicates Z: 37 33.563 2.240 0.619 0.525 0.944 0.694 CB 1.595 37 residues pruned to eliminate duplicates Z: 41 36.827 2.278 0.692 0.514 0.950 0.750 CB 1.567 47 residues pruned to eliminate duplicates Z: 11 7.525 1.852 0.521 0.348 1.000 0.500 CB 0.996 11 residues pruned to eliminate duplicates Z: 35 26.894 1.999 0.845 0.593 0.853 0.441 CB 1.342 35 residues pruned to eliminate duplicates Z: 43 30.905 2.173 0.534 0.512 0.929 0.595 CB 1.522 43 residues pruned to eliminate duplicates Z: 10 9.306 1.982 0.534 0.528 0.778 0.556 CA 1.276 10 residues pruned to eliminate duplicates Z: 50 26.022 1.998 0.508 0.543 0.918 0.592 CB 1.288 52 residues pruned to eliminate duplicates Z: 39 37.943 2.255 0.705 0.559 0.974 0.632 CB 1.552 39 residues pruned to eliminate duplicates Z: 35 28.780 2.021 0.695 0.655 0.912 0.676 CB 1.368 35 residues pruned to eliminate duplicates Z: 11 15.383 2.004 0.420 0.675 1.000 0.900 CB 1.455 11 residues pruned to eliminate duplicates Z: 12 17.141 2.129 0.606 0.564 1.000 0.727 CB 1.421 12 residues pruned to eliminate duplicates Z: 19 12.752 1.987 0.355 0.491 0.889 0.500 CB 1.267 19 residues pruned to eliminate duplicates Z: 13 30.463 2.156 0.787 0.920 1.000 0.833 CB 1.607 13 residues pruned to eliminate duplicates Z: 13 8.205 1.754 0.402 0.410 0.917 0.667 CB 1.155 13 residues pruned to eliminate duplicates Z: 17 10.074 1.825 0.202 0.510 0.938 0.562 CB 1.212 17 residues pruned to eliminate duplicates Z: 8 7.937 1.771 0.533 0.534 0.857 0.571 CB 1.246 8 residues pruned to eliminate duplicates Z: 60 43.391 2.179 0.605 0.585 0.932 0.627 CB 1.597 61 residues pruned to eliminate duplicates Z: 11 10.041 1.851 0.283 0.720 0.900 0.800 CB 1.218 11 residues pruned to eliminate duplicates Z: 63 44.077 2.214 0.527 0.595 0.952 0.710 CB 1.589 63 residues pruned to eliminate duplicates Z: 37 31.515 2.222 0.655 0.476 0.944 0.639 CB 1.549 37 residues pruned to eliminate duplicates Z: 31 25.817 2.216 0.569 0.386 0.867 0.533 CB 1.766 31 residues pruned to eliminate duplicates Z: 11 12.047 1.770 1.084 0.722 0.900 0.800 CB 0.939 11 residues pruned to eliminate duplicates Z: 12 16.476 2.116 0.066 0.908 1.000 0.818 CB 1.564 12 residues pruned to eliminate duplicates Z: 17 20.228 2.138 0.107 0.945 1.000 0.875 CA 1.479 17 residues pruned to eliminate duplicates Z: 8 13.206 2.164 0.327 0.732 0.857 0.429 CA 1.646 8 residues pruned to eliminate duplicates Z: 57 33.117 2.175 0.541 0.481 0.911 0.679 CB 1.478 57 residues pruned to eliminate duplicates Z: 11 10.289 1.798 0.081 0.898 1.000 0.800 CA 1.197 11 residues pruned to eliminate duplicates Z: 11 16.150 2.051 0.531 0.700 1.000 0.700 CB 1.355 11 residues pruned to eliminate duplicates Z: 7 7.371 1.773 0.306 0.803 0.833 0.500 CA 1.196 7 residues pruned to eliminate duplicates Z: 8 5.447 1.914 0.221 0.687 0.714 0.571 CA 1.039 8 residues pruned to eliminate duplicates Z: 7 4.168 1.681 0.733 0.358 0.500 0.333 CB 1.361 Z: 26 28.124 2.203 0.593 0.626 0.920 0.760 CA 1.547 26 residues pruned to eliminate duplicates Z: 13 12.689 1.657 0.983 0.633 0.833 0.833 CB 1.180 13 residues pruned to eliminate duplicates Z: 12 13.756 1.981 0.381 0.680 1.000 0.636 CA 1.285 12 residues pruned to eliminate duplicates Z: 27 28.547 2.068 0.726 0.559 0.962 0.654 CA 1.540 27 residues pruned to eliminate duplicates Z: 16 9.734 2.010 0.507 0.292 0.933 0.467 CB 1.122 16 residues pruned to eliminate duplicates Z: 11 8.424 1.928 0.213 0.574 0.900 0.800 CB 1.178 11 residues pruned to eliminate duplicates Z: 8 8.488 1.606 0.524 0.624 0.857 0.571 CA 1.361 8 residues pruned to eliminate duplicates Z: 27 12.358 1.941 0.449 0.363 0.885 0.385 CB 1.129 27 residues pruned to eliminate duplicates Z: 97 53.724 2.219 0.549 0.568 0.948 0.656 CB 1.575 97 residues pruned to eliminate duplicates Z: 8 7.520 1.834 0.481 0.752 1.000 0.429 CB 0.836 8 residues pruned to eliminate duplicates Z: 12 9.503 1.892 0.235 0.557 0.818 0.273 CA 1.418 Z: 45 21.240 1.904 0.476 0.508 0.841 0.614 CB 1.344 45 residues pruned to eliminate duplicates Z: 9 13.254 2.034 0.711 0.674 0.875 0.625 CB 1.312 9 residues pruned to eliminate duplicates Z: 6 6.618 2.084 -0.039 0.617 1.000 1.000 CB 1.323 6 residues pruned to eliminate duplicates Z: 13 25.539 2.053 0.617 0.929 1.000 0.417 CB 1.554 13 residues pruned to eliminate duplicates Z: 7 4.131 1.714 0.474 0.083 0.833 0.500 N 1.373 7 residues pruned to eliminate duplicates Z: 7 16.635 2.002 0.704 0.891 1.000 1.000 CA 1.430 7 residues pruned to eliminate duplicates Z: 7 3.382 1.477 0.186 0.370 0.833 0.500 CA 1.087 7 residues pruned to eliminate duplicates Z: 12 11.082 1.766 0.470 0.598 0.909 0.636 CA 1.289 12 residues pruned to eliminate duplicates Z: 11 13.500 1.960 0.425 0.649 1.000 0.600 CA 1.330 11 residues pruned to eliminate duplicates Z: 16 23.029 2.048 0.308 0.938 1.000 0.867 CB 1.544 16 residues pruned to eliminate duplicates Z: 12 8.585 1.553 0.868 0.377 0.909 0.455 CB 1.119 12 residues pruned to eliminate duplicates Z: 9 6.895 1.787 -0.176 0.826 1.000 0.750 CB 1.249 9 residues pruned to eliminate duplicates Z: 34 29.537 2.202 0.495 0.588 0.879 0.697 CA 1.633 34 residues pruned to eliminate duplicates Z: 16 20.734 1.950 0.314 0.905 1.000 0.933 CB 1.487 16 residues pruned to eliminate duplicates Z: 14 8.294 1.830 0.425 0.325 0.923 0.308 CB 1.159 14 residues pruned to eliminate duplicates Z: 32 28.636 2.258 0.561 0.500 0.935 0.581 CB 1.560 32 residues pruned to eliminate duplicates Z: 26 25.703 2.248 0.459 0.455 1.000 0.560 CA 1.642 26 residues pruned to eliminate duplicates Z: 10 11.013 1.897 0.276 0.690 1.000 0.667 CB 1.275 10 residues pruned to eliminate duplicates Z: 21 10.983 1.779 0.336 0.582 0.900 0.550 CB 1.061 Z: 8 8.709 2.000 0.204 0.887 1.000 0.714 CB 0.986 8 residues pruned to eliminate duplicates Z: 7 19.701 2.307 0.629 0.807 1.000 0.333 CB 1.638 7 residues pruned to eliminate duplicates Z: 22 18.451 2.059 0.415 0.451 0.952 0.619 CA 1.525 22 residues pruned to eliminate duplicates Z: 6 6.698 1.715 0.783 0.664 0.800 0.600 CB 1.052 Z: 17 23.590 2.005 0.306 0.915 1.000 0.750 CA 1.591 17 residues pruned to eliminate duplicates Z: 18 15.371 2.006 0.482 0.511 0.941 0.647 CB 1.317 18 residues pruned to eliminate duplicates Z: 22 35.195 2.224 0.745 0.711 1.000 0.810 CB 1.634 22 residues pruned to eliminate duplicates Z: 63 38.402 2.181 0.521 0.503 0.952 0.661 CB 1.540 63 residues pruned to eliminate duplicates Z: 7 4.104 1.369 0.164 0.737 0.833 0.667 CA 1.020 7 residues pruned to eliminate duplicates Z: 12 6.672 1.733 -0.186 0.557 0.909 0.545 CB 1.484 12 residues pruned to eliminate duplicates Z: 12 17.447 2.147 0.173 0.908 1.000 1.000 CA 1.484 12 residues pruned to eliminate duplicates Z: 31 23.572 2.112 0.481 0.597 0.900 0.700 CB 1.393 31 residues pruned to eliminate duplicates Z: 11 20.816 2.220 0.592 0.601 1.000 1.000 CB 1.692 11 residues pruned to eliminate duplicates Z: 8 14.717 2.066 0.532 0.880 1.000 0.714 CA 1.273 8 residues pruned to eliminate duplicates Z: 44 27.989 2.032 0.607 0.524 0.860 0.512 CB 1.484 44 residues pruned to eliminate duplicates Z: 27 18.215 2.157 0.389 0.443 0.885 0.462 CB 1.429 27 residues pruned to eliminate duplicates Z: 7 4.570 1.829 -0.303 0.824 1.000 1.000 CB 1.105 Z: 9 11.103 1.868 0.309 0.807 1.000 0.500 CB 1.227 9 residues pruned to eliminate duplicates Z: 9 8.824 1.751 0.583 0.655 0.875 0.750 CB 1.113 9 residues pruned to eliminate duplicates Z: 96 49.261 2.191 0.533 0.548 0.916 0.579 CB 1.568 96 residues pruned to eliminate duplicates Z: 6 3.815 1.331 0.803 0.429 0.800 0.400 O 0.957 Z: 103 46.849 2.129 0.577 0.538 0.912 0.647 CB 1.459 103 residues pruned to eliminate duplicates Z: 45 24.963 2.084 0.534 0.425 0.886 0.477 CB 1.436 45 residues pruned to eliminate duplicates Z: 9 12.785 1.784 0.525 0.850 1.000 0.500 CB 1.231 9 residues pruned to eliminate duplicates Z: 27 21.819 2.181 0.446 0.529 0.846 0.577 CB 1.558 27 residues pruned to eliminate duplicates Z: 11 18.968 1.926 0.646 0.799 0.900 0.600 N 1.618 11 residues pruned to eliminate duplicates Z: 10 14.917 1.989 0.493 0.589 1.000 0.556 CA 1.537 12 residues pruned to eliminate duplicates Z: 32 24.514 2.054 0.451 0.648 0.903 0.677 CB 1.425 32 residues pruned to eliminate duplicates Z: 11 8.258 1.848 0.328 0.469 0.900 0.700 CB 1.219 11 residues pruned to eliminate duplicates Z: 17 41.481 2.213 0.981 0.952 0.938 0.500 CB 1.737 17 residues pruned to eliminate duplicates Z: 6 7.522 1.736 0.160 0.786 1.000 0.800 CA 1.299 6 residues pruned to eliminate duplicates Z: 13 9.402 1.627 0.836 0.536 0.917 0.667 CB 0.956 12 residues pruned to eliminate duplicates Z: 47 36.306 2.119 0.517 0.641 0.913 0.696 CB 1.597 47 residues pruned to eliminate duplicates Z: 6 3.978 1.952 0.481 0.308 0.600 0.600 CB 1.270 6 residues pruned to eliminate duplicates Z: 34 32.496 2.235 0.642 0.511 0.970 0.606 CB 1.572 34 residues pruned to eliminate duplicates 6 1.269 1.606 -0.103 0.321 0.600 0.200 CA 0.800 ? Z: 17 18.040 1.984 0.081 0.929 0.938 0.812 CB 1.570 17 residues pruned to eliminate duplicates Z: 7 8.058 1.815 0.073 0.777 1.000 0.833 CB 1.323 7 residues pruned to eliminate duplicates Z: 11 3.312 1.470 0.404 0.250 0.600 0.300 CA 1.128 Z: 8 18.192 1.999 0.895 0.721 1.000 1.000 CA 1.486 8 residues pruned to eliminate duplicates Z: 6 3.026 1.741 0.338 0.274 0.600 0.400 CA 1.251 6 residues pruned to eliminate duplicates Z: 7 12.899 1.944 1.125 0.779 1.000 1.000 CB 0.997 7 residues pruned to eliminate duplicates Z: 7 10.961 1.922 0.348 0.842 1.000 1.000 N 1.287 Z: 106 52.253 2.153 0.613 0.543 0.924 0.590 CB 1.523 106 residues pruned to eliminate duplicates Z: 44 31.007 2.008 0.593 0.613 0.907 0.535 CB 1.464 45 residues pruned to eliminate duplicates Z: 13 5.086 1.799 -0.075 0.390 0.833 0.583 CB 1.190 13 residues pruned to eliminate duplicates Z: 9 2.595 1.706 0.046 0.384 0.750 0.500 CB 0.775 Z: 16 21.734 2.035 0.275 0.932 1.000 0.867 CB 1.511 16 residues pruned to eliminate duplicates Z: 16 17.645 2.017 0.269 0.887 0.800 0.667 CB 1.604 16 residues pruned to eliminate duplicates Z: 7 3.466 1.695 -0.286 0.586 0.833 0.167 O 1.292 7 residues pruned to eliminate duplicates Z: 10 21.690 2.135 0.823 0.733 1.000 0.889 CB 1.506 10 residues pruned to eliminate duplicates Z: 41 27.302 2.244 0.458 0.453 0.875 0.625 CB 1.583 41 residues pruned to eliminate duplicates Z: 6 4.642 1.713 0.250 0.725 0.800 0.400 CB 0.989 6 residues pruned to eliminate duplicates Z: 6 7.592 1.767 0.570 0.634 1.000 1.000 CB 1.079 6 residues pruned to eliminate duplicates Z: 85 41.521 2.116 0.639 0.529 0.905 0.512 CB 1.403 85 residues pruned to eliminate duplicates Z: 28 23.204 2.230 0.510 0.422 0.926 0.519 CB 1.554 28 residues pruned to eliminate duplicates Z: 37 36.560 2.122 0.762 0.616 0.972 0.722 CB 1.502 36 residues pruned to eliminate duplicates Z: 11 7.557 1.617 0.542 0.353 0.900 0.600 CB 1.249 11 residues pruned to eliminate duplicates Z: 7 9.983 1.928 0.552 0.839 0.833 0.667 CB 1.220 7 residues pruned to eliminate duplicates Z: 10 14.181 1.950 0.893 0.442 1.000 0.667 CA 1.359 10 residues pruned to eliminate duplicates Z: 28 27.281 2.301 0.687 0.422 0.889 0.630 CB 1.650 28 residues pruned to eliminate duplicates Z: 6 15.085 2.013 0.759 0.651 1.000 0.800 CB 1.656 6 residues pruned to eliminate duplicates Z: 53 39.080 2.177 0.641 0.539 0.942 0.654 CB 1.549 53 residues pruned to eliminate duplicates Z: 58 39.728 2.122 0.593 0.608 0.930 0.614 CB 1.511 58 residues pruned to eliminate duplicates Z: 15 16.916 2.001 0.635 0.591 0.929 0.786 CA 1.364 15 residues pruned to eliminate duplicates Z: 10 7.510 1.693 -0.158 0.710 1.000 0.778 N 1.451 11 residues pruned to eliminate duplicates Z: 7 12.812 2.051 0.640 0.841 0.833 0.833 CB 1.391 7 residues pruned to eliminate duplicates Z: 77 41.246 2.121 0.597 0.535 0.921 0.645 CB 1.466 77 residues pruned to eliminate duplicates Z: 10 15.731 2.012 0.584 0.786 1.000 0.778 CA 1.279 10 residues pruned to eliminate duplicates Z: 7 16.263 1.965 1.031 0.888 1.000 0.833 CA 1.199 7 residues pruned to eliminate duplicates Z: 37 31.301 2.182 0.557 0.592 0.917 0.722 CB 1.534 37 residues pruned to eliminate duplicates Z: 6 2.396 1.599 -0.254 0.396 1.000 0.400 CB 1.003 Z: 17 13.726 1.914 0.680 0.498 0.812 0.750 CB 1.316 17 residues pruned to eliminate duplicates Z: 7 18.392 2.220 0.810 0.677 1.000 0.833 CB 1.587 7 residues pruned to eliminate duplicates Z: 98 54.795 2.202 0.665 0.559 0.918 0.536 CB 1.562 98 residues pruned to eliminate duplicates Z: 9 6.600 1.906 -0.106 0.699 1.000 0.625 CB 1.143 10 residues pruned to eliminate duplicates Z: 21 24.126 2.093 0.569 0.656 0.950 0.800 CB 1.495 21 residues pruned to eliminate duplicates Z: 10 14.910 1.988 0.602 0.802 1.000 0.667 CA 1.198 10 residues pruned to eliminate duplicates Z: 12 14.906 1.944 0.620 0.550 0.909 0.727 CB 1.494 12 residues pruned to eliminate duplicates Z: 35 23.386 2.090 0.598 0.438 0.882 0.618 CB 1.451 35 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 17 12.603 1.821 0.539 0.571 0.875 0.562 CB 1.199 12 residues pruned to eliminate duplicates Z: 10 14.325 1.990 0.512 0.773 1.000 0.778 CA 1.247 10 residues pruned to eliminate duplicates Z: 12 13.941 1.999 0.499 0.560 0.909 0.545 CB 1.455 9 residues pruned to eliminate duplicates Z: 9 12.843 2.112 0.608 0.739 0.875 0.500 CA 1.233 9 residues pruned to eliminate duplicates Z: 10 14.728 2.170 0.636 0.541 0.889 0.556 CB 1.494 10 residues pruned to eliminate duplicates Z: 15 10.464 2.002 0.539 0.515 0.714 0.286 CB 1.252 15 residues pruned to eliminate duplicates Z: 11 14.316 2.049 0.591 0.658 0.900 0.300 CA 1.332 11 residues pruned to eliminate duplicates Z: 11 13.458 2.045 0.403 0.545 0.900 0.500 CB 1.577 11 residues pruned to eliminate duplicates Z: 12 12.341 1.973 0.565 0.460 0.818 0.545 CB 1.534 12 residues pruned to eliminate duplicates Z: 9 15.212 2.055 0.684 0.599 0.875 0.625 CB 1.616 9 residues pruned to eliminate duplicates Z: 10 14.530 2.111 0.456 0.569 0.889 0.667 CB 1.658 10 residues pruned to eliminate duplicates Z: 10 16.664 2.116 0.585 0.577 0.889 0.556 CB 1.729 10 residues pruned to eliminate duplicates Z: 9 14.864 2.177 0.569 0.524 0.875 0.750 CB 1.718 9 residues pruned to eliminate duplicates Z: 12 9.937 1.872 0.639 0.498 0.727 0.727 CA 1.346 12 residues pruned to eliminate duplicates Z: 13 15.268 1.924 0.549 0.565 1.000 0.667 CB 1.388 13 residues pruned to eliminate duplicates Z: 6 2.450 1.456 -0.008 0.320 0.800 0.800 CB 1.156 6 residues pruned to eliminate duplicates Z: 11 15.767 2.019 0.542 0.602 1.000 1.000 CB 1.454 11 residues pruned to eliminate duplicates Z: 6 2.563 1.328 -0.040 0.417 1.000 0.800 CB 0.981 6 residues pruned to eliminate duplicates Z: 11 12.364 1.998 0.326 0.664 0.900 0.900 CB 1.409 11 residues pruned to eliminate duplicates Z: 12 33.691 2.256 0.753 0.919 1.000 0.727 CB 1.811 12 residues pruned to eliminate duplicates Z: 15 28.398 2.143 0.678 0.826 1.000 0.571 CB 1.591 15 residues pruned to eliminate duplicates Z: 23 36.786 2.263 0.996 0.659 0.955 0.636 CB 1.569 23 residues pruned to eliminate duplicates Z: 24 41.582 2.206 1.049 0.691 0.957 0.478 CB 1.684 24 residues pruned to eliminate duplicates Z: 66 41.984 2.089 0.668 0.606 0.954 0.585 CB 1.417 66 residues pruned to eliminate duplicates Z: 24 40.142 2.204 0.954 0.715 0.957 0.739 CB 1.674 24 residues pruned to eliminate duplicates Z: 139 66.829 2.178 0.666 0.565 0.964 0.630 CB 1.527 146 residues pruned to eliminate duplicates Z: 24 37.998 2.207 0.996 0.681 0.957 0.609 CB 1.593 24 residues pruned to eliminate duplicates Z: 24 36.545 2.202 1.023 0.676 0.957 0.696 CB 1.520 24 residues pruned to eliminate duplicates Z: 23 35.047 2.228 0.968 0.616 0.909 0.636 CB 1.679 23 residues pruned to eliminate duplicates Z: 23 37.334 2.230 0.991 0.668 0.955 0.727 CB 1.609 23 residues pruned to eliminate duplicates Z: 23 35.294 2.244 0.979 0.623 0.909 0.773 CB 1.660 23 residues pruned to eliminate duplicates Z: 22 38.349 2.258 0.954 0.646 0.952 0.714 CA 1.738 22 residues pruned to eliminate duplicates Z: 35 39.403 2.137 0.927 0.582 0.941 0.765 CB 1.611 35 residues pruned to eliminate duplicates Z: 23 33.876 2.218 0.924 0.615 0.909 0.818 CB 1.670 23 residues pruned to eliminate duplicates Z: 24 34.795 2.189 0.848 0.662 0.957 0.696 CB 1.614 24 residues pruned to eliminate duplicates Z: 22 42.266 2.300 0.865 0.726 1.000 0.762 CB 1.754 22 residues pruned to eliminate duplicates Z: 36 38.210 2.182 0.638 0.639 1.000 0.771 CB 1.587 36 residues pruned to eliminate duplicates Z: 90 49.649 2.156 0.722 0.518 0.921 0.697 CB 1.511 90 residues pruned to eliminate duplicates Z: 23 32.143 2.189 0.740 0.678 0.955 0.727 CA 1.601 23 residues pruned to eliminate duplicates Z: 34 43.023 2.226 0.843 0.658 1.000 0.758 CB 1.576 34 residues pruned to eliminate duplicates Z: 35 42.592 2.207 0.872 0.632 1.000 0.824 CB 1.562 35 residues pruned to eliminate duplicates Z: 34 41.350 2.236 0.784 0.643 1.000 0.848 CB 1.579 34 residues pruned to eliminate duplicates Z: 12 18.469 2.153 0.538 0.536 1.000 0.818 CB 1.623 12 residues pruned to eliminate duplicates Z: 33 37.577 2.249 0.706 0.612 0.969 0.781 CB 1.607 33 residues pruned to eliminate duplicates Z: 34 40.759 2.231 0.828 0.627 0.970 0.818 CB 1.593 34 residues pruned to eliminate duplicates Z: 13 15.221 2.142 0.558 0.538 0.833 0.667 CB 1.522 13 residues pruned to eliminate duplicates Z: 61 34.305 2.121 0.535 0.473 0.917 0.600 CB 1.526 61 residues pruned to eliminate duplicates Z: 41 25.794 1.971 0.594 0.525 0.900 0.625 CB 1.407 41 residues pruned to eliminate duplicates Z: 13 19.506 2.149 0.650 0.570 1.000 0.917 CB 1.484 13 residues pruned to eliminate duplicates Z: 33 42.244 2.257 0.885 0.617 0.969 0.844 CB 1.623 35 residues pruned to eliminate duplicates Z: 6 4.508 1.419 0.412 0.696 1.000 0.600 N 0.841 6 residues pruned to eliminate duplicates Z: 105 55.498 2.201 0.590 0.530 0.952 0.615 CB 1.585 105 residues pruned to eliminate duplicates Z: 104 53.580 2.208 0.502 0.565 0.951 0.650 CB 1.571 104 residues pruned to eliminate duplicates Z: 110 53.745 2.189 0.538 0.567 0.917 0.670 CB 1.562 110 residues pruned to eliminate duplicates Z: 25 23.694 1.984 0.455 0.624 0.958 0.458 CB 1.554 25 residues pruned to eliminate duplicates Z: 105 55.114 2.211 0.529 0.589 0.942 0.721 CB 1.557 105 residues pruned to eliminate duplicates Z: 49 39.977 2.229 0.602 0.541 0.958 0.604 CB 1.620 49 residues pruned to eliminate duplicates Z: 33 25.654 2.058 0.426 0.614 0.969 0.656 CB 1.432 33 residues pruned to eliminate duplicates Z: 33 26.702 2.056 0.509 0.565 0.938 0.625 CB 1.524 33 residues pruned to eliminate duplicates Z: 97 49.727 2.201 0.534 0.559 0.917 0.688 CB 1.549 97 residues pruned to eliminate duplicates Z: 40 34.006 2.208 0.501 0.547 0.949 0.538 CB 1.654 40 residues pruned to eliminate duplicates Z: 97 53.322 2.205 0.557 0.571 0.938 0.698 CB 1.579 97 residues pruned to eliminate duplicates Z: 34 26.295 2.016 0.565 0.623 0.970 0.697 CB 1.332 34 residues pruned to eliminate duplicates Z: 16 18.025 2.092 0.526 0.494 0.933 0.533 CA 1.572 16 residues pruned to eliminate duplicates Z: 40 34.035 2.278 0.567 0.434 0.949 0.513 CB 1.722 40 residues pruned to eliminate duplicates Z: 105 50.525 2.165 0.577 0.523 0.913 0.577 CB 1.552 105 residues pruned to eliminate duplicates Z: 26 19.501 2.074 0.271 0.600 0.960 0.640 CB 1.401 26 residues pruned to eliminate duplicates Z: 16 11.346 1.969 0.396 0.416 0.933 0.467 CA 1.247 16 residues pruned to eliminate duplicates Z: 51 31.103 2.164 0.487 0.490 0.920 0.580 CB 1.500 51 residues pruned to eliminate duplicates Z: 12 8.725 1.942 0.318 0.405 0.818 0.364 CA 1.388 12 residues pruned to eliminate duplicates Z: 14 14.938 2.120 0.540 0.471 0.846 0.385 CA 1.545 14 residues pruned to eliminate duplicates Z: 105 54.418 2.213 0.581 0.538 0.933 0.644 CB 1.575 105 residues pruned to eliminate duplicates Z: 104 54.692 2.204 0.571 0.553 0.942 0.650 CB 1.569 104 residues pruned to eliminate duplicates Z: 21 25.046 2.241 0.716 0.444 0.850 0.650 CB 1.815 21 residues pruned to eliminate duplicates Z: 81 49.403 2.225 0.572 0.541 0.925 0.688 CB 1.640 81 residues pruned to eliminate duplicates Z: 99 49.675 2.210 0.554 0.512 0.908 0.602 CB 1.589 99 residues pruned to eliminate duplicates Z: 60 34.095 2.224 0.454 0.467 0.898 0.593 CB 1.581 60 residues pruned to eliminate duplicates Z: 84 50.850 2.263 0.543 0.543 0.928 0.711 CB 1.653 84 residues pruned to eliminate duplicates Z: 19 18.920 2.283 0.479 0.365 0.889 0.611 CB 1.718 19 residues pruned to eliminate duplicates Z: 105 54.220 2.202 0.568 0.533 0.952 0.635 CB 1.565 105 residues pruned to eliminate duplicates Z: 57 40.291 2.225 0.588 0.540 0.964 0.696 CB 1.521 57 residues pruned to eliminate duplicates Z: 94 51.826 2.203 0.503 0.539 0.957 0.645 CB 1.633 94 residues pruned to eliminate duplicates Z: 89 52.239 2.234 0.511 0.556 0.943 0.659 CB 1.656 89 residues pruned to eliminate duplicates Z: 105 49.112 2.198 0.538 0.542 0.904 0.702 CB 1.514 105 residues pruned to eliminate duplicates Z: 49 35.938 2.235 0.557 0.436 0.979 0.583 CB 1.625 49 residues pruned to eliminate duplicates Z: 104 49.006 2.194 0.507 0.543 0.913 0.709 CB 1.533 104 residues pruned to eliminate duplicates Z: 40 30.918 2.308 0.506 0.432 0.897 0.615 CB 1.702 40 residues pruned to eliminate duplicates Z: 103 57.289 2.223 0.594 0.552 0.961 0.637 CB 1.583 103 residues pruned to eliminate duplicates Z: 104 51.555 2.206 0.542 0.552 0.922 0.689 CB 1.540 104 residues pruned to eliminate duplicates Z: 103 56.635 2.223 0.610 0.553 0.951 0.618 CB 1.565 103 residues pruned to eliminate duplicates Z: 72 42.427 2.209 0.483 0.540 0.958 0.690 CB 1.543 72 residues pruned to eliminate duplicates Z: 104 51.207 2.198 0.496 0.550 0.951 0.689 CB 1.536 104 residues pruned to eliminate duplicates Z: 43 30.338 2.254 0.465 0.458 0.905 0.571 CB 1.637 43 residues pruned to eliminate duplicates Z: 86 51.366 2.233 0.573 0.524 0.929 0.612 CB 1.667 86 residues pruned to eliminate duplicates Z: 59 33.585 2.208 0.497 0.469 0.914 0.586 CB 1.507 59 residues pruned to eliminate duplicates Z: 82 53.341 2.228 0.565 0.559 0.963 0.691 CB 1.666 82 residues pruned to eliminate duplicates Z: 104 54.953 2.202 0.531 0.576 0.961 0.718 CB 1.553 104 residues pruned to eliminate duplicates Z: 85 55.493 2.238 0.648 0.542 0.952 0.655 CB 1.654 85 residues pruned to eliminate duplicates Z: 104 58.317 2.213 0.626 0.569 0.942 0.631 CB 1.586 104 residues pruned to eliminate duplicates Z: 54 37.660 2.142 0.593 0.563 0.906 0.679 CB 1.574 54 residues pruned to eliminate duplicates Z: 88 53.637 2.180 0.615 0.555 0.966 0.609 CB 1.603 88 residues pruned to eliminate duplicates Z: 92 56.989 2.256 0.526 0.571 0.956 0.637 CB 1.695 92 residues pruned to eliminate duplicates Z: 52 42.281 2.154 0.693 0.610 0.961 0.765 CB 1.522 52 residues pruned to eliminate duplicates Z: 105 55.907 2.223 0.566 0.554 0.942 0.644 CB 1.585 105 residues pruned to eliminate duplicates Z: 49 44.020 2.197 0.705 0.646 0.917 0.667 CA 1.614 49 residues pruned to eliminate duplicates Z: 57 46.008 2.187 0.688 0.626 0.929 0.679 CB 1.593 57 residues pruned to eliminate duplicates Z: 57 42.227 2.173 0.602 0.609 0.911 0.625 CB 1.605 57 residues pruned to eliminate duplicates Z: 106 53.043 2.164 0.635 0.535 0.914 0.610 CB 1.545 106 residues pruned to eliminate duplicates Z: 51 46.657 2.182 0.731 0.650 0.960 0.740 CB 1.583 51 residues pruned to eliminate duplicates Z: 105 51.751 2.187 0.558 0.524 0.942 0.606 CB 1.544 105 residues pruned to eliminate duplicates Z: 50 43.565 2.189 0.735 0.633 0.918 0.694 CB 1.574 50 residues pruned to eliminate duplicates Z: 110 60.469 2.217 0.656 0.569 0.945 0.642 CB 1.561 110 residues pruned to eliminate duplicates Z: 61 44.476 2.117 0.787 0.597 0.950 0.567 CB 1.456 61 residues pruned to eliminate duplicates Z: 104 56.300 2.197 0.677 0.571 0.922 0.650 CB 1.524 104 residues pruned to eliminate duplicates Z: 109 61.445 2.207 0.665 0.579 0.963 0.630 CB 1.548 109 residues pruned to eliminate duplicates Z: 73 46.607 2.126 0.718 0.571 0.944 0.556 CB 1.487 73 residues pruned to eliminate duplicates Z: 26 28.065 2.061 0.761 0.666 0.920 0.520 CB 1.442 26 residues pruned to eliminate duplicates Z: 87 54.441 2.212 0.727 0.549 0.907 0.512 CB 1.616 87 residues pruned to eliminate duplicates Z: 84 56.908 2.252 0.657 0.572 0.928 0.566 CB 1.683 84 residues pruned to eliminate duplicates Z: 88 53.142 2.227 0.668 0.530 0.908 0.598 CB 1.639 88 residues pruned to eliminate duplicates Z: 104 55.281 2.177 0.638 0.556 0.942 0.592 CB 1.536 104 residues pruned to eliminate duplicates Z: 34 31.591 2.205 0.637 0.596 0.879 0.697 CA 1.583 34 residues pruned to eliminate duplicates Z: 58 41.728 2.085 0.759 0.582 0.895 0.632 CB 1.556 58 residues pruned to eliminate duplicates Z: 74 52.705 2.246 0.676 0.564 0.945 0.644 CB 1.629 74 residues pruned to eliminate duplicates Z: 81 50.505 2.146 0.759 0.571 0.913 0.650 CB 1.531 81 residues pruned to eliminate duplicates Z: 60 45.127 2.146 0.716 0.604 0.932 0.610 CB 1.550 60 residues pruned to eliminate duplicates Z: 89 54.991 2.162 0.678 0.557 0.977 0.568 CB 1.564 89 residues pruned to eliminate duplicates Z: 63 41.849 2.120 0.689 0.627 0.935 0.532 CB 1.408 63 residues pruned to eliminate duplicates Z: 48 43.767 2.208 0.776 0.661 0.872 0.553 CB 1.608 48 residues pruned to eliminate duplicates Z: 107 53.253 2.187 0.555 0.562 0.925 0.594 CB 1.549 107 residues pruned to eliminate duplicates Z: 103 58.546 2.198 0.647 0.597 0.951 0.549 CB 1.534 103 residues pruned to eliminate duplicates Z: 78 62.387 2.281 0.746 0.579 0.974 0.597 CB 1.698 78 residues pruned to eliminate duplicates Z: 106 52.666 2.175 0.611 0.543 0.924 0.581 CB 1.523 106 residues pruned to eliminate duplicates Z: 104 62.390 2.210 0.682 0.590 0.961 0.709 CB 1.579 104 residues pruned to eliminate duplicates Z: 53 44.162 2.153 0.743 0.630 0.923 0.577 CB 1.565 53 residues pruned to eliminate duplicates Z: 28 28.351 2.160 0.697 0.568 0.889 0.741 CB 1.568 28 residues pruned to eliminate duplicates Z: 103 59.811 2.218 0.634 0.577 0.941 0.637 CB 1.613 103 residues pruned to eliminate duplicates Z: 85 56.442 2.258 0.641 0.566 0.940 0.619 CB 1.657 85 residues pruned to eliminate duplicates Z: 50 43.747 2.209 0.690 0.632 0.939 0.612 CB 1.576 50 residues pruned to eliminate duplicates Z: 108 54.978 2.180 0.646 0.544 0.925 0.551 CB 1.532 108 residues pruned to eliminate duplicates Z: 27 29.127 2.199 0.588 0.546 0.923 0.692 CA 1.694 27 residues pruned to eliminate duplicates Z: 91 52.070 2.226 0.636 0.528 0.911 0.578 CB 1.610 91 residues pruned to eliminate duplicates Z: 97 56.358 2.211 0.633 0.567 0.938 0.667 CB 1.592 97 residues pruned to eliminate duplicates Z: 136 59.718 2.210 0.550 0.552 0.941 0.593 CB 1.516 136 residues pruned to eliminate duplicates Z: 10 13.744 2.121 0.535 0.618 1.000 0.778 CA 1.259 10 residues pruned to eliminate duplicates Z: 47 40.273 2.205 0.640 0.594 0.935 0.652 CB 1.606 47 residues pruned to eliminate duplicates Z: 91 58.966 2.248 0.656 0.554 0.956 0.589 CB 1.659 91 residues pruned to eliminate duplicates Z: 116 61.579 2.242 0.671 0.534 0.939 0.600 CB 1.579 116 residues pruned to eliminate duplicates Z: 110 58.194 2.188 0.585 0.557 0.991 0.606 CB 1.534 110 residues pruned to eliminate duplicates Z: 12 8.092 1.868 0.197 0.443 0.909 0.545 CA 1.272 12 residues pruned to eliminate duplicates Z: 138 52.090 2.164 0.557 0.482 0.912 0.511 CB 1.474 138 residues pruned to eliminate duplicates Z: 129 59.293 2.186 0.626 0.523 0.938 0.492 CB 1.537 129 residues pruned to eliminate duplicates Z: 52 28.400 2.016 0.656 0.465 0.922 0.510 CB 1.340 52 residues pruned to eliminate duplicates Z: 27 17.071 2.150 0.550 0.373 0.846 0.500 CB 1.360 27 residues pruned to eliminate duplicates Z: 35 22.870 2.166 0.522 0.404 0.941 0.559 CB 1.399 35 residues pruned to eliminate duplicates Z: 40 34.103 2.174 0.569 0.548 0.974 0.667 CB 1.568 40 residues pruned to eliminate duplicates Z: 26 16.852 2.111 0.562 0.441 0.840 0.560 CB 1.292 26 residues pruned to eliminate duplicates Z: 20 11.953 2.127 0.410 0.335 0.895 0.474 CB 1.223 20 residues pruned to eliminate duplicates Z: 128 63.191 2.197 0.663 0.534 0.961 0.583 CB 1.546 128 residues pruned to eliminate duplicates Z: 6 4.079 1.868 0.561 0.354 0.600 0.400 CA 1.221 6 residues pruned to eliminate duplicates Z: 28 14.516 2.096 0.366 0.380 0.889 0.407 CB 1.247 28 residues pruned to eliminate duplicates Z: 93 37.164 2.141 0.504 0.442 0.891 0.522 CB 1.433 93 residues pruned to eliminate duplicates Z: 27 17.915 2.072 0.672 0.388 0.923 0.500 CB 1.237 27 residues pruned to eliminate duplicates Z: 26 17.592 2.080 0.556 0.439 0.920 0.480 CB 1.259 26 residues pruned to eliminate duplicates Z: 7 5.572 1.568 1.095 0.393 0.833 0.667 CB 0.930 7 residues pruned to eliminate duplicates Z: 11 20.674 2.221 0.707 0.719 0.900 0.700 CB 1.572 11 residues pruned to eliminate duplicates Z: 11 19.476 2.151 0.604 0.685 1.000 0.600 CB 1.506 11 residues pruned to eliminate duplicates Z: 10 21.990 2.246 0.832 0.689 0.889 0.778 CB 1.686 10 residues pruned to eliminate duplicates Z: 24 20.934 2.160 0.515 0.520 0.957 0.609 CB 1.367 24 residues pruned to eliminate duplicates Z: 14 11.767 1.850 0.678 0.535 0.846 0.538 CB 1.200 14 residues pruned to eliminate duplicates Z: 15 16.451 1.928 0.783 0.497 0.929 0.643 CA 1.382 15 residues pruned to eliminate duplicates Z: 13 19.965 2.099 0.736 0.565 1.000 0.750 CA 1.486 14 residues pruned to eliminate duplicates Z: 6 5.959 1.687 0.146 0.632 1.000 0.400 CB 1.218 6 residues pruned to eliminate duplicates Z: 25 17.984 2.039 0.486 0.542 0.875 0.417 CB 1.329 25 residues pruned to eliminate duplicates Z: 12 13.401 1.903 0.756 0.636 0.909 0.727 CA 1.170 12 residues pruned to eliminate duplicates Z: 13 14.838 1.959 0.796 0.467 0.833 0.583 CA 1.511 13 residues pruned to eliminate duplicates Z: 16 14.902 1.830 0.731 0.513 0.867 0.467 CA 1.383 12 residues pruned to eliminate duplicates Z: 6 2.689 1.258 0.678 0.251 0.800 0.400 CB 0.948 6 residues pruned to eliminate duplicates Z: 31 16.712 1.887 0.499 0.466 0.933 0.600 CB 1.197 36 residues pruned to eliminate duplicates Z: 13 9.246 1.996 0.194 0.693 0.917 0.500 CB 1.024 13 residues pruned to eliminate duplicates Z: 15 8.067 1.870 0.342 0.515 0.929 0.500 CB 0.911 15 residues pruned to eliminate duplicates Z: 12 10.921 2.126 0.194 0.621 0.909 0.545 CB 1.273 12 residues pruned to eliminate duplicates Z: 13 9.591 2.012 0.267 0.575 0.917 0.500 CB 1.103 13 residues pruned to eliminate duplicates Z: 11 9.024 2.092 0.266 0.588 0.800 0.500 CB 1.238 11 residues pruned to eliminate duplicates Z: 16 9.220 1.885 0.578 0.473 0.867 0.533 CB 0.949 16 residues pruned to eliminate duplicates Z: 13 10.142 2.016 0.373 0.540 0.917 0.583 CB 1.110 13 residues pruned to eliminate duplicates Z: 25 16.127 1.920 0.333 0.607 0.917 0.625 CB 1.267 25 residues pruned to eliminate duplicates Z: 19 10.781 1.745 0.581 0.473 0.833 0.444 CB 1.135 12 residues pruned to eliminate duplicates Z: 12 22.728 2.153 0.375 0.823 1.000 0.727 CA 1.750 12 residues pruned to eliminate duplicates Z: 21 26.669 2.083 0.721 0.632 0.950 0.700 CB 1.547 21 residues pruned to eliminate duplicates Z: 20 28.327 2.153 0.644 0.645 1.000 0.632 CB 1.604 20 residues pruned to eliminate duplicates Z: 21 27.611 2.118 0.741 0.633 0.950 0.650 CB 1.555 21 residues pruned to eliminate duplicates Z: 20 31.231 2.187 0.816 0.649 0.947 0.684 CB 1.657 20 residues pruned to eliminate duplicates Z: 22 28.863 2.064 0.877 0.574 1.000 0.619 CB 1.514 20 residues pruned to eliminate duplicates Z: 13 23.593 2.130 0.463 0.931 1.000 0.667 CB 1.528 13 residues pruned to eliminate duplicates Z: 30 27.439 2.084 0.649 0.590 0.897 0.724 CB 1.517 63 residues pruned to eliminate duplicates Z: 21 26.889 2.113 0.752 0.620 0.950 0.750 CB 1.526 23 residues pruned to eliminate duplicates Z: 12 20.757 2.149 0.359 0.912 1.000 0.818 CB 1.518 12 residues pruned to eliminate duplicates Z: 21 24.806 2.128 0.754 0.607 0.950 0.700 CB 1.413 21 residues pruned to eliminate duplicates Z: 14 20.850 2.208 0.316 0.781 1.000 0.923 CB 1.554 14 residues pruned to eliminate duplicates Z: 20 27.753 2.161 0.621 0.624 1.000 0.737 CB 1.617 20 residues pruned to eliminate duplicates Z: 19 26.476 2.240 0.569 0.621 1.000 0.667 CB 1.583 19 residues pruned to eliminate duplicates Z: 9 13.827 2.291 0.790 0.324 1.000 0.625 CA 1.447 9 residues pruned to eliminate duplicates Z: 53 37.827 2.258 0.543 0.458 0.962 0.577 CB 1.635 53 residues pruned to eliminate duplicates Z: 6 3.711 1.818 0.502 0.350 1.000 0.800 CA 0.716 6 residues pruned to eliminate duplicates Z: 37 32.250 2.277 0.581 0.475 0.972 0.611 CB 1.575 37 residues pruned to eliminate duplicates Z: 38 32.791 2.274 0.633 0.455 0.973 0.622 CB 1.562 38 residues pruned to eliminate duplicates Z: 42 33.223 2.318 0.708 0.402 0.927 0.634 CB 1.567 42 residues pruned to eliminate duplicates Z: 34 29.167 2.244 0.533 0.472 0.970 0.636 CB 1.565 34 residues pruned to eliminate duplicates Z: 38 34.252 2.274 0.709 0.463 0.973 0.595 CB 1.546 38 residues pruned to eliminate duplicates Z: 38 29.888 2.256 0.508 0.461 0.973 0.541 CB 1.545 38 residues pruned to eliminate duplicates Z: 38 33.665 2.272 0.662 0.462 1.000 0.622 CB 1.523 38 residues pruned to eliminate duplicates Z: 38 35.240 2.261 0.697 0.469 1.000 0.649 CB 1.558 38 residues pruned to eliminate duplicates Z: 39 32.367 2.237 0.610 0.460 1.000 0.605 CB 1.520 39 residues pruned to eliminate duplicates Z: 39 29.732 2.214 0.516 0.450 1.000 0.526 CB 1.512 39 residues pruned to eliminate duplicates Z: 39 31.935 2.213 0.630 0.462 0.974 0.632 CB 1.534 39 residues pruned to eliminate duplicates Z: 35 31.013 2.313 0.569 0.445 0.971 0.588 CB 1.598 35 residues pruned to eliminate duplicates Z: 37 34.891 2.269 0.700 0.451 0.972 0.583 CB 1.631 37 residues pruned to eliminate duplicates Z: 38 29.979 2.262 0.586 0.443 0.919 0.622 CB 1.586 38 residues pruned to eliminate duplicates Z: 36 30.052 2.245 0.635 0.438 0.943 0.543 CB 1.564 36 residues pruned to eliminate duplicates Z: 37 33.426 2.287 0.635 0.480 0.944 0.722 CB 1.609 37 residues pruned to eliminate duplicates Z: 39 32.961 2.239 0.608 0.477 1.000 0.632 CB 1.520 39 residues pruned to eliminate duplicates Z: 38 34.972 2.272 0.649 0.475 1.000 0.676 CB 1.574 38 residues pruned to eliminate duplicates Z: 29 26.378 2.246 0.622 0.434 0.929 0.500 CB 1.577 29 residues pruned to eliminate duplicates Z: 38 34.086 2.275 0.651 0.458 1.000 0.622 CB 1.558 38 residues pruned to eliminate duplicates Z: 38 30.779 2.247 0.616 0.462 0.946 0.649 CB 1.533 38 residues pruned to eliminate duplicates Z: 38 29.889 2.247 0.587 0.477 0.946 0.595 CB 1.491 38 residues pruned to eliminate duplicates Z: 38 28.138 2.220 0.595 0.477 0.946 0.459 CB 1.413 38 residues pruned to eliminate duplicates Z: 27 26.486 2.298 0.604 0.435 0.923 0.538 CB 1.633 27 residues pruned to eliminate duplicates Z: 39 28.105 2.225 0.539 0.420 0.974 0.500 CB 1.486 39 residues pruned to eliminate duplicates Z: 41 29.506 2.157 0.631 0.454 0.975 0.600 CB 1.425 41 residues pruned to eliminate duplicates Z: 40 29.517 2.190 0.593 0.455 0.974 0.590 CB 1.456 40 residues pruned to eliminate duplicates Z: 50 37.039 2.213 0.368 0.584 0.980 0.653 CB 1.646 50 residues pruned to eliminate duplicates Z: 19 32.895 2.211 0.652 0.811 0.944 0.833 CA 1.715 19 residues pruned to eliminate duplicates Z: 39 15.843 1.820 0.430 0.350 0.868 0.526 CB 1.338 39 residues pruned to eliminate duplicates Z: 23 28.526 2.210 0.475 0.679 0.955 0.591 CA 1.658 23 residues pruned to eliminate duplicates Z: 37 30.522 2.147 0.416 0.616 0.972 0.583 CB 1.542 37 residues pruned to eliminate duplicates Z: 60 47.311 2.222 0.610 0.584 0.966 0.559 CB 1.644 60 residues pruned to eliminate duplicates Z: 39 30.199 2.073 0.486 0.586 0.921 0.553 CB 1.589 39 residues pruned to eliminate duplicates Z: 25 29.667 2.200 0.551 0.717 0.958 0.625 CA 1.522 25 residues pruned to eliminate duplicates Z: 38 32.678 2.078 0.520 0.611 0.973 0.541 CB 1.574 38 residues pruned to eliminate duplicates Z: 69 47.676 2.227 0.646 0.566 0.926 0.632 CB 1.596 69 residues pruned to eliminate duplicates Z: 37 33.038 2.120 0.564 0.652 0.889 0.583 CA 1.621 37 residues pruned to eliminate duplicates Z: 34 39.663 2.200 0.727 0.620 1.000 0.515 CB 1.622 34 residues pruned to eliminate duplicates Z: 36 38.424 2.183 0.728 0.644 0.943 0.514 CB 1.596 36 residues pruned to eliminate duplicates Z: 43 31.464 2.040 0.602 0.597 0.905 0.500 CB 1.497 41 residues pruned to eliminate duplicates Z: 16 41.334 2.261 1.030 0.946 0.933 0.600 CA 1.722 16 residues pruned to eliminate duplicates Z: 29 36.116 2.212 0.670 0.710 0.929 0.607 CB 1.645 29 residues pruned to eliminate duplicates Z: 36 34.960 2.137 0.646 0.638 0.886 0.429 CB 1.667 36 residues pruned to eliminate duplicates Z: 35 38.400 2.155 0.707 0.628 0.971 0.500 CB 1.635 35 residues pruned to eliminate duplicates Z: 36 29.523 2.117 0.551 0.608 0.857 0.457 CB 1.600 36 residues pruned to eliminate duplicates Z: 71 44.829 2.183 0.611 0.570 0.914 0.514 CB 1.557 71 residues pruned to eliminate duplicates Z: 42 32.678 2.055 0.654 0.595 0.902 0.561 CB 1.520 43 residues pruned to eliminate duplicates Z: 8 8.619 1.586 0.383 0.821 1.000 0.857 CA 1.125 8 residues pruned to eliminate duplicates Z: 36 30.109 2.092 0.507 0.626 0.943 0.457 CB 1.520 36 residues pruned to eliminate duplicates Z: 18 10.349 1.801 0.370 0.415 0.824 0.353 CB 1.351 18 residues pruned to eliminate duplicates Z: 16 9.888 1.730 0.207 0.468 0.933 0.400 CA 1.352 16 residues pruned to eliminate duplicates Z: 71 47.492 2.199 0.618 0.570 0.943 0.500 CB 1.582 77 residues pruned to eliminate duplicates Z: 8 7.099 1.618 0.295 0.656 1.000 0.571 CB 1.107 7 residues pruned to eliminate duplicates Z: 8 6.133 1.363 0.607 0.505 1.000 0.571 CA 1.053 8 residues pruned to eliminate duplicates Z: 6 7.596 1.495 0.497 0.849 1.000 1.000 CA 1.126 7 residues pruned to eliminate duplicates Z: 6 6.328 1.508 0.553 0.732 0.800 0.400 O 1.226 6 residues pruned to eliminate duplicates Z: 47 36.519 2.011 0.657 0.632 0.957 0.543 CB 1.492 36 residues pruned to eliminate duplicates Z: 6 2.147 1.257 1.143 0.480 0.600 0.400 N 0.606 6 residues pruned to eliminate duplicates Z: 23 14.285 1.875 0.303 0.491 0.909 0.500 CB 1.384 26 residues pruned to eliminate duplicates Z: 6 4.539 1.720 0.346 0.394 1.000 0.400 CA 0.981 6 residues pruned to eliminate duplicates Z: 11 8.013 1.880 0.142 0.471 0.900 0.300 CA 1.351 11 residues pruned to eliminate duplicates Z: 12 10.392 1.907 0.366 0.489 0.818 0.273 CA 1.486 12 residues pruned to eliminate duplicates Z: 47 37.792 2.259 0.694 0.443 0.913 0.478 CB 1.692 47 residues pruned to eliminate duplicates Z: 14 5.515 1.942 0.040 0.356 0.615 0.231 CB 1.437 14 residues pruned to eliminate duplicates Z: 10 4.704 1.721 0.072 0.274 0.778 0.111 CB 1.411 10 residues pruned to eliminate duplicates Z: 13 7.983 1.766 0.278 0.329 0.833 0.000 CA 1.478 11 residues pruned to eliminate duplicates 320 residues left after pruning, divided into chains as follows: A: 7 B: 16 C: 167 D: 25 E: 105 CC for partial structure against native data = 37.07 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 3 used as input for final density modification = 0.300, Contrast = 0.432, Connect. = 0.735 for dens.mod. cycle 1 = 0.300, Contrast = 0.486, Connect. = 0.755 for dens.mod. cycle 2 = 0.300, Contrast = 0.586, Connect. = 0.788 for dens.mod. cycle 3 = 0.300, Contrast = 0.586, Connect. = 0.788 for dens.mod. cycle 4 = 0.300, Contrast = 0.593, Connect. = 0.789 for dens.mod. cycle 5 = 0.300, Contrast = 0.595, Connect. = 0.790 for dens.mod. cycle 6 = 0.300, Contrast = 0.599, Connect. = 0.792 for dens.mod. cycle 7 TimeTaking 175.65