null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 21:38:33 on 14 Sep 2019 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Please cite: I. Uson & G.M. Sheldrick (2018), "An introduction to experimental phasing of macromolecules illustrated by SHELX; new autotracing features" Acta Cryst. D74, 106-116 (Open Access) if SHELXE proves useful. Command line parameters: ./2ich-2.0-parrot-noncs/2ich-2.0-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2ich-2.0-parrot-noncs/2ich-2.0-parrot-noncs.ins Phases from ./2ich-2.0-parrot-noncs/2ich-2.0-parrot-noncs.phi Native data from ./2ich-2.0-parrot-noncs/2ich-2.0-parrot-noncs.hkl Listing output to ./2ich-2.0-parrot-noncs/2ich-2.0-parrot-noncs.lst Phases output to ./2ich-2.0-parrot-noncs/2ich-2.0-parrot-noncs.phs Poly-Ala trace output to ./2ich-2.0-parrot-noncs/2ich-2.0-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 50386 Reflections read from file ./2ich-2.0-parrot-noncs/2ich-2.0-parrot-noncs.phi 50386 Reflections read from file ./2ich-2.0-parrot-noncs/2ich-2.0-parrot-noncs.hkl 50386 Unique data, highest resolution = 2.000 Angstroms Anisotropic scaling: intensities multiplied by 0.000483h^2 -0.000145k^2 -0.000005l^2 +0.000000kl +0.000000hl +0.000000hk 169 Reflections with d > 2.200 and 0 in range 2.200 > d > 2.000 added Density sharpening factor set to 0.75 Fourier grid = 128 x 256 x 46 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|> = 0.742 = 0.240, Contrast = 0.060, Connect. = 0.576 for dens.mod. cycle 1 = 0.263, Contrast = 0.217, Connect. = 0.630 for dens.mod. cycle 2 = 0.288, Contrast = 0.354, Connect. = 0.699 for dens.mod. cycle 3 = 0.300, Contrast = 0.405, Connect. = 0.715 for dens.mod. cycle 4 = 0.300, Contrast = 0.439, Connect. = 0.725 for dens.mod. cycle 5 = 0.300, Contrast = 0.472, Connect. = 0.738 for dens.mod. cycle 6 = 0.300, Contrast = 0.496, Connect. = 0.747 for dens.mod. cycle 7 = 0.300, Contrast = 0.512, Connect. = 0.753 for dens.mod. cycle 8 = 0.300, Contrast = 0.523, Connect. = 0.757 for dens.mod. cycle 9 = 0.300, Contrast = 0.532, Connect. = 0.760 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 4406 peaks > 0.5 sigma used to seed fragment search Space for about 810 unique residues taking solvent into account 874 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 19 19.530 1.942 1.077 0.515 0.944 0.556 CB 1.191 B: 35 15.572 1.833 0.447 0.466 0.853 0.618 CB 1.222 C: 17 18.638 1.917 0.485 0.589 1.000 0.750 CB 1.503 17 residues pruned to eliminate duplicates D: 38 22.490 1.895 0.663 0.431 0.865 0.676 CB 1.457 E: 17 21.094 1.921 0.818 0.656 0.875 0.812 CB 1.492 21 residues pruned to eliminate duplicates F: 13 22.607 1.936 1.301 0.792 0.917 0.917 CB 1.238 G: 33 24.544 1.914 0.708 0.604 0.875 0.625 CB 1.374 31 residues pruned to eliminate duplicates H: 10 6.961 1.864 0.753 0.392 0.889 0.444 CB 0.896 I: 13 7.134 1.811 0.915 0.396 0.667 0.417 CB 0.994 J: 30 24.395 1.891 1.132 0.600 0.862 0.586 CB 1.185 13 residues pruned to eliminate duplicates K: 11 14.215 1.901 0.831 0.435 1.000 0.300 CB 1.381 L: 57 30.089 1.908 0.659 0.486 0.929 0.679 CB 1.388 23 residues pruned to eliminate duplicates M: 25 22.003 2.018 0.736 0.478 0.875 0.708 CA 1.499 25 residues pruned to eliminate duplicates N: 7 8.480 1.933 0.584 0.346 1.000 0.667 CB 1.336 O: 21 26.584 1.873 1.044 0.598 0.950 0.750 CA 1.489 21 residues pruned to eliminate duplicates P: 16 21.327 1.958 0.764 0.662 0.933 0.800 CB 1.471 16 residues pruned to eliminate duplicates Q: 17 14.967 1.926 0.627 0.393 0.812 0.438 CA 1.646 R: 22 22.738 2.040 1.020 0.620 0.905 0.810 CB 1.189 25 residues pruned to eliminate duplicates S: 27 20.529 1.975 0.580 0.465 0.885 0.615 CA 1.511 27 residues pruned to eliminate duplicates T: 12 11.263 1.730 1.014 0.526 0.818 0.636 CB 1.162 12 residues pruned to eliminate duplicates U: 15 14.228 1.755 0.863 0.479 0.857 0.643 CA 1.386 15 residues pruned to eliminate duplicates V: 7 3.301 1.759 0.263 0.360 0.667 0.333 CB 1.059 7 residues pruned to eliminate duplicates W: 25 13.014 1.920 0.682 0.382 0.792 0.458 CA 1.177 X: 19 12.732 1.872 0.378 0.594 0.889 0.722 CB 1.196 Y: 10 9.357 1.865 0.530 0.690 0.889 0.667 CB 1.033 10 residues pruned to eliminate duplicates Z: 8 9.441 1.993 0.670 0.521 1.000 0.857 CB 1.049 10 residues pruned to eliminate duplicates Z: 12 7.426 1.954 0.482 0.306 0.818 0.455 CB 1.172 12 residues pruned to eliminate duplicates Z: 23 19.780 1.964 0.713 0.525 0.909 0.455 CB 1.345 17 residues pruned to eliminate duplicates Z: 15 12.309 1.893 0.850 0.472 0.786 0.714 CB 1.230 15 residues pruned to eliminate duplicates Z: 27 22.491 1.917 1.121 0.574 0.846 0.500 CB 1.193 27 residues pruned to eliminate duplicates Z: 6 6.963 2.020 0.690 0.480 0.800 0.400 CB 1.164 Z: 24 14.424 1.849 0.595 0.408 0.870 0.478 CB 1.291 20 residues pruned to eliminate duplicates Z: 30 22.879 1.999 0.795 0.418 0.931 0.552 CB 1.385 25 residues pruned to eliminate duplicates Z: 24 25.260 2.029 0.789 0.632 0.913 0.565 CB 1.404 21 residues pruned to eliminate duplicates Z: 30 21.790 1.927 0.809 0.489 0.897 0.621 CB 1.308 Z: 36 17.488 1.916 0.493 0.365 0.886 0.457 CB 1.349 20 residues pruned to eliminate duplicates Z: 14 13.921 1.896 0.550 0.482 0.923 0.769 CA 1.450 14 residues pruned to eliminate duplicates Z: 11 9.582 2.079 0.480 0.363 0.900 0.500 CB 1.267 11 residues pruned to eliminate duplicates Z: 24 15.520 1.867 0.647 0.433 0.826 0.522 CB 1.365 11 residues pruned to eliminate duplicates Z: 24 21.062 1.955 0.791 0.505 0.870 0.391 CB 1.435 17 residues pruned to eliminate duplicates Z: 26 25.668 1.969 0.781 0.512 1.000 0.800 CB 1.446 30 residues pruned to eliminate duplicates Z: 32 19.283 1.933 0.534 0.416 0.903 0.516 CB 1.413 22 residues pruned to eliminate duplicates Z: 11 8.367 1.940 1.062 0.512 0.700 0.600 CB 0.933 Z: 14 12.981 1.647 0.553 0.629 0.923 0.923 CA 1.352 12 residues pruned to eliminate duplicates Z: 14 9.837 1.692 0.405 0.643 0.846 0.615 CB 1.187 14 residues pruned to eliminate duplicates Z: 57 21.003 1.826 0.625 0.413 0.857 0.536 CB 1.209 63 residues pruned to eliminate duplicates Z: 18 11.338 1.957 0.430 0.389 0.824 0.529 CA 1.343 18 residues pruned to eliminate duplicates Z: 30 22.829 1.915 0.949 0.485 0.931 0.586 CB 1.238 Z: 26 24.768 1.946 0.800 0.549 0.960 0.520 CB 1.404 11 residues pruned to eliminate duplicates Z: 8 5.572 1.599 0.490 0.380 0.714 0.429 O 1.406 Z: 27 18.332 1.975 0.641 0.436 0.885 0.538 CB 1.340 32 residues pruned to eliminate duplicates Z: 9 11.849 1.901 1.171 0.442 0.750 0.500 CA 1.437 9 residues pruned to eliminate duplicates Z: 13 5.625 1.596 0.602 0.364 0.833 0.583 CB 0.882 13 residues pruned to eliminate duplicates Z: 49 25.073 1.941 0.701 0.470 0.875 0.562 CB 1.291 39 residues pruned to eliminate duplicates Z: 9 11.500 1.958 0.552 0.476 1.000 0.750 CA 1.371 Z: 8 3.887 1.535 0.137 0.399 0.714 0.571 CB 1.310 Z: 24 15.099 1.901 0.559 0.384 0.870 0.565 CA 1.383 24 residues pruned to eliminate duplicates Z: 14 7.802 1.837 0.798 0.387 0.846 0.538 CB 0.872 14 residues pruned to eliminate duplicates Z: 55 26.748 1.847 0.645 0.548 0.907 0.648 CB 1.260 22 residues pruned to eliminate duplicates Z: 15 14.056 1.940 0.721 0.439 0.857 0.643 CA 1.397 15 residues pruned to eliminate duplicates Z: 16 8.818 1.802 0.466 0.430 0.800 0.533 CB 1.158 Z: 25 28.371 2.010 0.844 0.559 1.000 0.792 CA 1.475 26 residues pruned to eliminate duplicates Z: 21 21.210 2.021 0.839 0.437 0.900 0.750 CA 1.513 21 residues pruned to eliminate duplicates Z: 14 11.373 1.844 0.704 0.525 0.846 0.538 CB 1.157 14 residues pruned to eliminate duplicates Z: 37 22.336 1.854 0.662 0.524 0.944 0.806 CA 1.249 37 residues pruned to eliminate duplicates Z: 24 14.604 1.903 0.617 0.398 0.826 0.565 CB 1.334 24 residues pruned to eliminate duplicates Z: 10 10.381 1.787 0.525 0.616 0.889 0.667 CB 1.281 10 residues pruned to eliminate duplicates Z: 11 12.913 1.974 0.658 0.579 0.800 0.600 CB 1.445 11 residues pruned to eliminate duplicates Z: 10 10.632 1.709 0.753 0.693 0.889 0.889 CA 1.115 Z: 12 8.158 1.665 0.533 0.447 0.909 0.545 CA 1.119 9 residues pruned to eliminate duplicates Z: 28 17.007 1.789 0.740 0.464 0.926 0.630 CA 1.177 28 residues pruned to eliminate duplicates Z: 7 8.257 1.847 0.845 0.514 1.000 0.667 CA 0.975 Z: 13 9.297 1.677 0.830 0.413 0.833 0.583 CB 1.150 11 residues pruned to eliminate duplicates 7 1.960 1.570 0.144 0.248 0.667 0.333 CB 0.893 ? Z: 37 22.191 1.857 0.772 0.521 0.917 0.694 CA 1.201 37 residues pruned to eliminate duplicates Z: 13 9.579 1.788 0.654 0.342 0.917 0.500 CB 1.212 13 residues pruned to eliminate duplicates Z: 17 13.152 1.948 0.712 0.605 0.875 0.750 CB 1.019 17 residues pruned to eliminate duplicates Z: 8 4.890 1.551 0.873 0.374 0.857 0.714 CB 0.849 Z: 28 16.431 1.888 0.728 0.354 0.815 0.370 CB 1.393 28 residues pruned to eliminate duplicates Z: 8 9.623 1.520 0.596 0.829 1.000 0.857 CA 1.128 8 residues pruned to eliminate duplicates Z: 20 21.981 1.989 0.926 0.540 0.947 0.684 CA 1.336 20 residues pruned to eliminate duplicates Z: 28 19.245 1.769 0.736 0.529 0.963 0.741 CA 1.217 28 residues pruned to eliminate duplicates Z: 22 11.339 1.878 0.739 0.494 0.762 0.476 CB 1.000 22 residues pruned to eliminate duplicates Z: 7 6.201 1.802 0.452 0.505 0.833 0.333 CB 1.154 7 residues pruned to eliminate duplicates Z: 7 5.834 1.856 0.700 0.808 1.000 0.833 CB 0.577 7 residues pruned to eliminate duplicates Z: 21 11.969 1.941 0.677 0.342 0.750 0.550 CB 1.303 21 residues pruned to eliminate duplicates Z: 18 13.148 1.913 0.532 0.523 0.882 0.588 CB 1.206 18 residues pruned to eliminate duplicates Z: 7 2.704 1.308 0.333 0.258 0.833 0.333 N 1.003 Z: 10 5.871 1.624 -0.282 0.753 1.000 0.778 CB 1.339 Z: 17 7.544 1.659 0.440 0.380 0.875 0.312 CB 1.025 17 residues pruned to eliminate duplicates Z: 15 14.103 1.778 0.755 0.555 1.000 0.714 CA 1.145 Z: 27 18.451 1.765 0.639 0.568 0.923 0.808 CA 1.269 27 residues pruned to eliminate duplicates Z: 36 16.171 1.896 0.626 0.306 0.857 0.343 CB 1.283 36 residues pruned to eliminate duplicates Z: 15 11.456 1.682 0.772 0.646 0.857 0.714 CB 1.046 17 residues pruned to eliminate duplicates Z: 19 17.242 1.954 0.859 0.400 0.833 0.556 CB 1.491 19 residues pruned to eliminate duplicates Z: 12 7.303 1.765 0.468 0.299 0.727 0.273 CB 1.463 12 residues pruned to eliminate duplicates Z: 6 2.512 1.681 -0.057 0.159 1.000 0.400 CB 1.076 Z: 53 24.642 1.844 0.682 0.470 0.885 0.538 CB 1.285 53 residues pruned to eliminate duplicates Z: 14 8.830 1.800 0.901 0.418 0.769 0.385 CB 1.014 13 residues pruned to eliminate duplicates Z: 9 4.912 1.715 0.499 0.357 0.625 0.500 CB 1.261 8 residues pruned to eliminate duplicates Z: 8 10.514 1.847 0.531 0.475 1.000 0.571 CA 1.440 10 residues pruned to eliminate duplicates Z: 20 20.939 1.929 1.053 0.562 0.895 0.579 CB 1.276 20 residues pruned to eliminate duplicates Z: 19 10.596 1.675 0.777 0.325 0.833 0.556 CB 1.221 16 residues pruned to eliminate duplicates Z: 9 4.142 1.573 0.625 0.221 0.875 0.500 CB 0.909 Z: 16 16.252 1.868 1.006 0.470 0.867 0.533 CB 1.332 11 residues pruned to eliminate duplicates Z: 7 7.527 1.574 0.516 0.464 1.000 0.833 O 1.335 7 residues pruned to eliminate duplicates Z: 40 26.556 1.882 1.007 0.560 0.897 0.564 CB 1.184 47 residues pruned to eliminate duplicates Z: 7 2.311 1.585 0.054 0.510 0.667 0.667 CB 0.838 Z: 8 12.673 1.784 0.936 0.707 0.857 0.857 CB 1.341 Z: 50 27.818 1.882 0.778 0.505 0.939 0.755 CA 1.259 50 residues pruned to eliminate duplicates Z: 20 13.419 1.794 0.710 0.482 0.842 0.474 CB 1.214 20 residues pruned to eliminate duplicates Z: 9 3.972 1.743 0.131 0.407 0.625 0.500 CB 1.256 9 residues pruned to eliminate duplicates Z: 8 5.621 1.781 -0.180 0.727 1.000 0.857 CB 1.185 Z: 37 26.558 1.976 0.885 0.521 0.917 0.639 CB 1.269 31 residues pruned to eliminate duplicates Z: 8 4.779 1.837 0.481 0.336 0.714 0.429 CA 1.112 8 residues pruned to eliminate duplicates Z: 8 7.673 1.474 0.536 0.882 1.000 0.571 CB 0.926 7 residues pruned to eliminate duplicates Z: 14 9.966 1.912 0.558 0.457 0.846 0.769 CA 1.146 14 residues pruned to eliminate duplicates Z: 24 14.058 1.849 0.432 0.516 0.870 0.696 CB 1.253 24 residues pruned to eliminate duplicates Z: 24 16.583 1.916 0.602 0.469 0.783 0.609 CB 1.485 24 residues pruned to eliminate duplicates Z: 12 7.004 1.721 0.766 0.461 0.818 0.455 CB 0.884 12 residues pruned to eliminate duplicates Z: 26 20.505 1.839 0.651 0.563 1.000 0.760 CA 1.270 26 residues pruned to eliminate duplicates Z: 17 21.248 1.911 0.780 0.541 0.938 0.625 CA 1.600 17 residues pruned to eliminate duplicates Z: 8 3.162 1.305 0.263 0.769 0.714 0.571 CB 0.800 8 residues pruned to eliminate duplicates Z: 9 5.027 1.538 0.479 0.550 0.750 0.375 CA 0.992 9 residues pruned to eliminate duplicates Z: 9 2.336 1.440 0.277 0.364 0.625 0.375 N 0.831 Z: 18 17.693 1.981 0.486 0.497 0.941 0.529 CB 1.554 18 residues pruned to eliminate duplicates Z: 21 14.922 1.803 0.589 0.521 0.950 0.550 CA 1.200 21 residues pruned to eliminate duplicates Z: 9 5.193 1.594 0.051 0.686 1.000 0.500 CB 0.924 Z: 36 24.633 1.979 0.936 0.434 0.914 0.543 CB 1.272 38 residues pruned to eliminate duplicates Z: 38 24.863 1.951 0.748 0.522 0.892 0.622 CB 1.315 38 residues pruned to eliminate duplicates Z: 6 6.603 1.627 0.587 0.624 0.800 0.800 CA 1.272 Z: 7 12.652 1.923 0.729 0.621 1.000 0.833 CB 1.386 Z: 11 7.259 1.816 0.428 0.485 0.700 0.600 CB 1.285 11 residues pruned to eliminate duplicates Z: 21 20.729 1.970 0.727 0.490 0.950 0.650 CB 1.448 21 residues pruned to eliminate duplicates Z: 52 31.580 1.951 0.686 0.533 0.922 0.745 CB 1.412 52 residues pruned to eliminate duplicates Z: 13 4.297 1.644 0.529 0.389 0.667 0.500 CA 0.832 9 residues pruned to eliminate duplicates Z: 9 7.493 1.844 0.625 0.429 0.875 0.500 CA 1.087 9 residues pruned to eliminate duplicates Z: 36 23.396 1.934 0.993 0.442 0.886 0.429 CB 1.230 35 residues pruned to eliminate duplicates Z: 10 11.076 1.713 0.721 0.597 0.889 0.889 CB 1.284 10 residues pruned to eliminate duplicates Z: 6 2.460 1.510 0.679 0.267 0.800 0.600 CA 0.708 Z: 70 34.833 1.951 0.702 0.506 0.942 0.551 CB 1.332 70 residues pruned to eliminate duplicates Z: 22 13.373 1.790 0.717 0.486 0.857 0.524 CB 1.123 8 residues pruned to eliminate duplicates Z: 9 3.743 1.536 0.047 0.634 0.750 0.625 C 0.967 Z: 32 23.809 1.954 0.679 0.541 0.903 0.581 CB 1.387 32 residues pruned to eliminate duplicates Z: 11 9.470 1.945 0.505 0.606 0.800 0.400 CB 1.156 11 residues pruned to eliminate duplicates Z: 47 26.589 1.955 0.767 0.490 0.870 0.587 CB 1.318 47 residues pruned to eliminate duplicates Z: 25 16.903 1.763 0.731 0.470 0.917 0.583 CB 1.271 25 residues pruned to eliminate duplicates Z: 11 11.187 1.782 0.833 0.654 0.900 0.800 CB 1.043 Z: 13 21.486 1.955 0.823 0.659 0.917 0.750 CB 1.638 13 residues pruned to eliminate duplicates Z: 20 14.920 1.967 0.442 0.506 0.895 0.579 CB 1.341 20 residues pruned to eliminate duplicates Z: 26 19.820 1.880 1.115 0.538 0.960 0.720 CB 1.001 28 residues pruned to eliminate duplicates Z: 8 3.585 1.529 0.237 0.391 0.714 0.429 CB 1.126 Z: 25 23.530 1.917 0.861 0.521 0.958 0.750 CB 1.376 25 residues pruned to eliminate duplicates Z: 14 12.565 1.740 0.920 0.526 0.923 0.692 CB 1.101 14 residues pruned to eliminate duplicates Z: 17 10.450 1.774 0.415 0.467 0.875 0.500 CB 1.230 17 residues pruned to eliminate duplicates Z: 13 8.645 1.694 0.878 0.423 0.833 0.667 CB 1.021 13 residues pruned to eliminate duplicates Z: 6 5.667 1.823 0.475 0.460 0.800 0.600 CA 1.227 6 residues pruned to eliminate duplicates Z: 31 22.378 2.005 0.705 0.505 0.900 0.667 CB 1.321 31 residues pruned to eliminate duplicates Z: 43 21.384 1.962 0.708 0.407 0.810 0.500 CB 1.342 43 residues pruned to eliminate duplicates Z: 8 7.693 1.558 0.555 0.553 0.857 0.429 CB 1.330 Z: 8 9.937 1.766 0.387 0.689 1.000 0.714 CB 1.289 8 residues pruned to eliminate duplicates Z: 8 8.672 1.625 0.557 0.819 1.000 0.571 CB 0.982 8 residues pruned to eliminate duplicates Z: 10 11.821 1.956 0.940 0.559 0.778 0.778 CA 1.260 10 residues pruned to eliminate duplicates Z: 26 14.085 1.793 0.534 0.436 0.800 0.520 CA 1.368 26 residues pruned to eliminate duplicates Z: 15 8.887 1.772 0.358 0.422 0.786 0.571 CB 1.361 15 residues pruned to eliminate duplicates Z: 9 6.484 1.716 0.107 0.635 0.875 0.750 CB 1.215 9 residues pruned to eliminate duplicates Z: 33 26.005 1.922 0.702 0.556 0.938 0.625 CA 1.420 33 residues pruned to eliminate duplicates Z: 26 23.576 1.969 0.755 0.582 0.920 0.640 CB 1.370 26 residues pruned to eliminate duplicates Z: 24 16.105 1.973 0.630 0.419 0.826 0.522 CB 1.375 24 residues pruned to eliminate duplicates Z: 22 18.613 1.884 0.741 0.450 0.905 0.524 CA 1.440 22 residues pruned to eliminate duplicates Z: 59 36.278 1.976 0.807 0.525 0.931 0.621 CB 1.398 59 residues pruned to eliminate duplicates Z: 36 24.233 1.942 0.842 0.468 0.886 0.514 CB 1.336 36 residues pruned to eliminate duplicates Z: 17 14.958 1.824 0.666 0.639 0.875 0.812 CB 1.235 10 residues pruned to eliminate duplicates Z: 19 17.013 1.876 0.814 0.499 0.833 0.611 CB 1.415 27 residues pruned to eliminate duplicates Z: 17 14.816 1.871 0.662 0.565 0.875 0.688 CA 1.279 17 residues pruned to eliminate duplicates Z: 12 4.867 1.422 0.451 0.319 0.818 0.545 N 1.061 12 residues pruned to eliminate duplicates Z: 15 10.761 1.929 0.467 0.494 0.929 0.571 CB 1.101 15 residues pruned to eliminate duplicates Z: 26 12.739 1.709 0.460 0.518 0.880 0.520 CB 1.140 31 residues pruned to eliminate duplicates Z: 15 6.195 1.771 0.360 0.307 0.929 0.643 CB 0.916 15 residues pruned to eliminate duplicates Z: 23 15.175 1.963 0.630 0.416 0.818 0.500 CB 1.350 25 residues pruned to eliminate duplicates Z: 46 21.763 1.864 0.733 0.446 0.889 0.600 CB 1.195 46 residues pruned to eliminate duplicates Z: 12 13.589 1.869 0.911 0.543 0.909 0.636 CB 1.210 9 residues pruned to eliminate duplicates Z: 14 12.269 1.718 0.736 0.532 0.923 0.615 CB 1.198 14 residues pruned to eliminate duplicates Z: 45 25.822 1.985 0.658 0.472 0.955 0.636 CB 1.276 45 residues pruned to eliminate duplicates Z: 24 12.820 1.886 0.337 0.435 0.957 0.609 CB 1.185 29 residues pruned to eliminate duplicates Z: 12 8.565 1.862 0.473 0.514 0.727 0.455 CB 1.277 12 residues pruned to eliminate duplicates Z: 10 4.484 1.535 0.356 0.474 0.778 0.333 CB 0.948 Z: 6 2.336 1.422 -0.206 0.460 1.000 0.600 CB 0.964 Z: 7 11.630 1.696 0.773 0.828 1.000 0.833 N 1.188 Z: 11 11.112 1.585 1.157 0.698 0.900 0.800 CB 0.953 10 residues pruned to eliminate duplicates Z: 7 5.256 1.626 0.198 0.594 0.833 0.833 CB 1.208 7 residues pruned to eliminate duplicates Z: 9 4.879 1.465 0.242 0.534 0.875 0.375 CB 1.048 9 residues pruned to eliminate duplicates Z: 8 8.136 1.763 0.887 0.497 0.714 0.429 CB 1.297 8 residues pruned to eliminate duplicates Z: 10 7.083 1.695 0.574 0.354 0.778 0.556 N 1.331 Z: 12 11.417 1.823 0.790 0.473 1.000 0.636 CB 1.084 12 residues pruned to eliminate duplicates Z: 7 10.396 1.710 0.656 0.817 1.000 0.833 CB 1.138 7 residues pruned to eliminate duplicates Z: 8 4.753 1.516 0.416 0.671 1.000 0.714 CB 0.714 Z: 22 21.686 1.946 1.057 0.583 0.905 0.571 CB 1.207 22 residues pruned to eliminate duplicates Z: 9 5.616 1.564 0.373 0.532 0.750 0.625 CB 1.194 9 residues pruned to eliminate duplicates Z: 8 10.751 1.774 0.682 0.669 0.857 0.857 CA 1.359 8 residues pruned to eliminate duplicates Z: 30 20.532 1.960 0.881 0.531 0.862 0.586 CB 1.163 30 residues pruned to eliminate duplicates Z: 12 7.862 1.896 0.422 0.427 0.636 0.364 CB 1.491 12 residues pruned to eliminate duplicates Z: 27 18.249 1.806 0.751 0.506 0.962 0.731 CA 1.170 27 residues pruned to eliminate duplicates Z: 16 8.158 1.717 0.677 0.462 0.733 0.533 CB 1.037 9 residues pruned to eliminate duplicates Z: 14 11.588 1.654 0.545 0.497 0.923 0.692 CB 1.366 14 residues pruned to eliminate duplicates Z: 6 4.601 1.706 0.083 0.658 0.800 0.800 CB 1.202 4 residues pruned to eliminate duplicates Z: 36 22.408 2.004 0.597 0.458 0.857 0.486 CB 1.442 36 residues pruned to eliminate duplicates Z: 30 16.421 1.800 0.549 0.528 0.897 0.621 CA 1.186 30 residues pruned to eliminate duplicates Z: 28 18.524 1.843 0.780 0.492 0.889 0.556 CB 1.233 28 residues pruned to eliminate duplicates Z: 19 8.266 1.698 0.510 0.268 0.833 0.500 CB 1.187 17 residues pruned to eliminate duplicates Z: 8 4.167 1.830 0.617 0.219 0.714 0.429 CB 1.037 8 residues pruned to eliminate duplicates Z: 8 5.462 1.775 0.374 0.361 0.714 0.429 CB 1.377 Z: 11 6.659 1.836 0.330 0.351 0.900 0.500 CA 1.127 11 residues pruned to eliminate duplicates Z: 24 10.271 1.825 0.501 0.464 0.826 0.478 CB 0.981 24 residues pruned to eliminate duplicates Z: 26 15.849 1.808 0.684 0.507 0.920 0.680 CA 1.123 26 residues pruned to eliminate duplicates Z: 39 26.079 1.972 0.651 0.466 0.895 0.447 CA 1.504 41 residues pruned to eliminate duplicates Z: 16 7.920 1.875 0.524 0.398 0.867 0.600 CB 0.919 16 residues pruned to eliminate duplicates Z: 12 8.824 1.552 0.580 0.561 0.909 0.727 CA 1.125 11 residues pruned to eliminate duplicates Z: 17 8.967 1.829 0.476 0.390 0.750 0.438 CA 1.245 17 residues pruned to eliminate duplicates Z: 20 11.644 1.835 0.593 0.551 0.895 0.684 CB 0.971 35 residues pruned to eliminate duplicates Z: 13 7.050 1.727 0.424 0.430 0.917 0.583 CB 0.971 13 residues pruned to eliminate duplicates Z: 7 9.677 1.877 0.588 0.622 0.833 0.833 CA 1.417 7 residues pruned to eliminate duplicates Z: 69 30.800 1.965 0.719 0.453 0.912 0.618 CB 1.273 69 residues pruned to eliminate duplicates Z: 10 9.955 1.707 0.783 0.697 0.889 0.889 CB 1.025 Z: 6 9.273 1.721 0.412 0.858 1.000 0.800 CB 1.257 6 residues pruned to eliminate duplicates Z: 12 4.684 1.510 0.465 0.254 0.727 0.455 N 1.164 12 residues pruned to eliminate duplicates Z: 12 11.113 1.803 0.474 0.687 1.000 0.818 CB 1.061 Z: 21 23.611 1.953 1.307 0.611 0.900 0.600 CB 1.172 21 residues pruned to eliminate duplicates Z: 15 8.583 1.693 0.407 0.517 0.857 0.643 CB 1.105 15 residues pruned to eliminate duplicates Z: 51 25.045 1.841 0.607 0.492 0.920 0.780 CA 1.311 51 residues pruned to eliminate duplicates Z: 11 10.628 1.983 0.154 0.499 1.000 0.600 CA 1.469 11 residues pruned to eliminate duplicates Z: 27 16.590 1.866 0.564 0.410 0.923 0.731 CA 1.327 27 residues pruned to eliminate duplicates Z: 9 10.200 1.872 0.485 0.628 1.000 0.625 CA 1.151 Z: 10 5.605 1.565 0.293 0.491 1.000 0.667 CB 0.931 7 residues pruned to eliminate duplicates Z: 9 7.150 1.617 0.613 0.565 0.875 0.750 CA 1.041 9 residues pruned to eliminate duplicates Z: 39 21.995 1.809 0.745 0.479 0.921 0.684 CA 1.254 39 residues pruned to eliminate duplicates Z: 35 26.675 1.867 0.847 0.541 1.000 0.735 CA 1.275 35 residues pruned to eliminate duplicates Z: 7 2.665 1.790 0.222 0.327 0.500 0.500 CA 1.203 Z: 17 8.821 1.767 0.210 0.366 0.875 0.500 CB 1.361 17 residues pruned to eliminate duplicates Z: 12 9.366 1.857 0.433 0.352 1.000 0.273 CA 1.246 12 residues pruned to eliminate duplicates Z: 18 11.254 1.648 0.531 0.423 0.941 0.471 CA 1.246 18 residues pruned to eliminate duplicates Z: 22 8.774 1.780 0.423 0.324 0.810 0.381 CB 1.133 15 residues pruned to eliminate duplicates Z: 6 4.428 1.756 0.524 0.468 0.800 0.600 CA 0.955 6 residues pruned to eliminate duplicates Z: 11 7.405 1.812 0.141 0.343 0.900 0.500 CA 1.493 11 residues pruned to eliminate duplicates Z: 26 17.640 1.829 0.773 0.508 0.920 0.720 CA 1.174 26 residues pruned to eliminate duplicates Z: 26 21.471 1.757 1.004 0.543 0.840 0.760 CB 1.391 29 residues pruned to eliminate duplicates Z: 17 8.719 1.743 0.840 0.301 0.875 0.438 CB 0.970 7 residues pruned to eliminate duplicates Z: 8 2.549 1.617 -0.170 0.459 0.857 0.429 CB 0.874 5 residues pruned to eliminate duplicates Z: 9 6.506 1.751 0.376 0.624 0.750 0.625 CB 1.132 8 residues pruned to eliminate duplicates Z: 7 8.881 1.676 0.980 0.738 0.833 0.833 CA 1.059 Z: 9 4.727 1.610 0.470 0.358 0.750 0.375 CB 1.098 9 residues pruned to eliminate duplicates Z: 31 26.315 1.993 0.725 0.496 0.967 0.533 CB 1.452 31 residues pruned to eliminate duplicates Z: 67 32.891 1.955 0.769 0.501 0.909 0.621 CB 1.286 67 residues pruned to eliminate duplicates Z: 24 17.000 1.804 0.748 0.545 0.957 0.739 CA 1.125 24 residues pruned to eliminate duplicates Z: 25 18.286 1.843 0.661 0.542 1.000 0.708 CA 1.170 25 residues pruned to eliminate duplicates Z: 10 2.795 1.466 0.089 0.324 0.778 0.333 CB 0.911 Z: 16 11.552 1.711 0.530 0.474 0.933 0.533 CB 1.254 16 residues pruned to eliminate duplicates Z: 14 12.779 1.664 0.808 0.589 0.923 0.769 CB 1.171 14 residues pruned to eliminate duplicates Z: 6 5.376 1.435 0.900 0.697 1.000 0.800 CB 0.736 Z: 8 5.802 1.519 0.418 0.578 0.857 0.714 CA 1.102 7 residues pruned to eliminate duplicates Z: 8 4.325 1.505 0.835 0.340 0.857 0.429 CB 0.823 Z: 15 9.395 1.723 0.534 0.413 0.857 0.643 CB 1.215 15 residues pruned to eliminate duplicates Z: 11 7.692 1.718 0.434 0.458 0.900 0.500 CB 1.145 11 residues pruned to eliminate duplicates Z: 10 3.353 1.652 0.491 0.252 0.667 0.556 CB 0.905 10 residues pruned to eliminate duplicates Z: 53 35.467 1.950 0.836 0.548 0.962 0.577 CB 1.364 53 residues pruned to eliminate duplicates Z: 7 11.475 1.600 1.009 0.645 1.000 0.500 N 1.272 7 residues pruned to eliminate duplicates Z: 12 9.148 1.841 0.534 0.629 0.818 0.727 CB 1.056 12 residues pruned to eliminate duplicates Z: 6 3.206 1.533 0.353 0.288 0.800 0.800 O 1.096 Z: 8 9.369 1.736 1.022 0.781 0.857 0.857 CB 0.919 8 residues pruned to eliminate duplicates Z: 6 2.420 1.488 0.112 0.569 0.600 0.600 CA 1.020 Z: 25 13.139 1.780 0.559 0.493 0.917 0.625 CB 1.062 25 residues pruned to eliminate duplicates Z: 22 11.426 1.795 0.499 0.389 0.857 0.524 CB 1.217 22 residues pruned to eliminate duplicates Z: 26 23.951 1.927 0.833 0.602 0.960 0.680 CB 1.282 26 residues pruned to eliminate duplicates Z: 15 11.111 1.822 0.617 0.457 0.857 0.714 CB 1.229 15 residues pruned to eliminate duplicates Z: 6 5.581 1.511 0.421 0.786 1.000 0.600 CA 0.904 6 residues pruned to eliminate duplicates Z: 21 15.910 1.890 0.572 0.484 0.850 0.600 CA 1.431 21 residues pruned to eliminate duplicates Z: 6 10.650 1.928 1.085 0.613 0.800 0.600 CA 1.331 6 residues pruned to eliminate duplicates Z: 6 2.725 1.622 -0.052 0.433 0.800 0.400 CB 1.061 Z: 9 9.812 1.820 0.669 0.594 0.875 0.500 CA 1.194 9 residues pruned to eliminate duplicates Z: 44 23.175 1.786 0.617 0.502 0.930 0.698 CA 1.312 44 residues pruned to eliminate duplicates Z: 8 9.051 1.620 0.588 0.599 1.000 0.714 CB 1.210 8 residues pruned to eliminate duplicates Z: 12 7.673 1.704 0.472 0.515 0.818 0.636 CA 1.111 12 residues pruned to eliminate duplicates Z: 11 3.999 1.638 0.151 0.205 0.800 0.200 C 1.189 11 residues pruned to eliminate duplicates Z: 20 17.783 1.842 0.828 0.537 0.895 0.474 CA 1.305 20 residues pruned to eliminate duplicates Z: 12 3.754 1.574 0.272 0.507 0.727 0.545 CB 0.773 12 residues pruned to eliminate duplicates Z: 6 3.217 1.415 0.069 0.738 0.800 0.400 N 0.961 Z: 53 22.051 1.810 0.749 0.357 0.846 0.481 CB 1.333 53 residues pruned to eliminate duplicates Z: 25 18.738 1.877 0.589 0.537 0.958 0.833 CB 1.291 25 residues pruned to eliminate duplicates Z: 16 15.040 1.738 0.931 0.504 1.000 0.533 CA 1.152 16 residues pruned to eliminate duplicates Z: 6 7.034 1.309 0.855 0.767 1.000 0.600 C 1.022 Z: 20 15.226 1.749 0.557 0.520 0.947 0.526 CB 1.328 20 residues pruned to eliminate duplicates Z: 11 10.345 1.734 0.791 0.547 0.900 0.700 CB 1.118 11 residues pruned to eliminate duplicates Z: 7 11.380 1.780 0.986 0.712 1.000 0.833 N 1.085 6 1.861 1.108 0.426 0.304 0.800 0.400 CA 0.819 ? Z: 30 23.380 1.990 0.733 0.482 0.897 0.586 CB 1.430 30 residues pruned to eliminate duplicates Z: 9 15.939 1.710 0.910 0.757 1.000 0.750 N 1.373 9 residues pruned to eliminate duplicates Z: 26 14.717 1.908 0.653 0.387 0.840 0.560 CB 1.252 26 residues pruned to eliminate duplicates 10 1.964 1.321 0.121 0.251 0.889 0.444 N 0.662 ? Z: 7 11.651 1.688 0.861 0.711 1.000 0.833 CA 1.250 8 residues pruned to eliminate duplicates Z: 7 3.733 1.547 0.067 0.587 0.833 0.500 N 1.019 Z: 6 3.925 1.377 0.562 0.567 1.000 0.600 CB 0.765 Z: 9 7.787 1.626 0.777 0.461 1.000 0.625 CB 0.991 9 residues pruned to eliminate duplicates Z: 13 8.650 1.568 0.780 0.454 0.833 0.500 N 1.126 Z: 8 11.920 1.807 0.682 0.730 1.000 0.714 CB 1.205 7 residues pruned to eliminate duplicates Z: 6 5.313 1.773 0.204 0.511 0.800 0.400 CB 1.376 9 residues pruned to eliminate duplicates Z: 78 24.460 1.805 0.697 0.472 0.805 0.584 CB 1.163 78 residues pruned to eliminate duplicates Z: 7 4.672 1.510 0.682 0.697 1.000 0.833 CA 0.627 Z: 6 8.097 1.589 0.600 0.719 1.000 0.800 O 1.169 6 residues pruned to eliminate duplicates Z: 15 7.563 1.897 0.475 0.350 0.714 0.500 CB 1.190 15 residues pruned to eliminate duplicates Z: 6 4.286 1.569 0.329 0.557 0.800 0.600 N 1.086 Z: 13 14.848 1.892 0.629 0.621 1.000 0.583 CB 1.241 13 residues pruned to eliminate duplicates Z: 17 8.230 1.724 0.782 0.285 0.750 0.562 CB 1.137 10 residues pruned to eliminate duplicates Z: 10 6.875 1.793 0.306 0.410 0.778 0.556 CB 1.382 10 residues pruned to eliminate duplicates Z: 41 21.780 1.834 0.579 0.468 0.950 0.650 CA 1.293 41 residues pruned to eliminate duplicates Z: 11 8.292 1.856 0.687 0.630 0.900 0.800 CA 0.824 Z: 28 13.949 1.843 0.703 0.376 0.778 0.519 CB 1.255 26 residues pruned to eliminate duplicates Z: 16 7.391 1.482 0.779 0.451 0.867 0.600 CB 0.878 25 residues pruned to eliminate duplicates Z: 18 9.968 1.767 0.334 0.486 0.824 0.529 CB 1.263 28 residues pruned to eliminate duplicates Z: 12 4.688 1.531 0.132 0.446 0.818 0.545 CA 1.054 Z: 14 8.722 1.594 0.569 0.447 0.923 0.462 CA 1.106 20 residues pruned to eliminate duplicates Z: 58 27.101 1.945 0.634 0.445 0.860 0.544 CB 1.391 58 residues pruned to eliminate duplicates Z: 18 5.585 1.699 0.185 0.349 0.824 0.647 CB 0.962 18 residues pruned to eliminate duplicates Z: 22 16.908 1.881 0.779 0.507 0.857 0.524 CB 1.277 22 residues pruned to eliminate duplicates Z: 13 9.738 1.788 0.630 0.442 0.833 0.500 CB 1.228 Z: 19 7.705 1.668 0.476 0.370 0.778 0.389 CB 1.089 19 residues pruned to eliminate duplicates Z: 6 5.157 1.688 0.618 0.594 0.800 0.600 CB 0.965 6 residues pruned to eliminate duplicates Z: 28 17.749 1.790 0.785 0.530 0.926 0.704 CA 1.121 28 residues pruned to eliminate duplicates Z: 27 17.281 1.808 0.647 0.507 0.962 0.615 CA 1.175 27 residues pruned to eliminate duplicates Z: 35 18.909 1.776 0.806 0.515 0.882 0.676 CB 1.129 35 residues pruned to eliminate duplicates Z: 26 19.500 1.834 0.785 0.482 0.960 0.680 CA 1.264 26 residues pruned to eliminate duplicates Z: 15 16.237 1.888 0.652 0.664 0.929 0.643 CA 1.287 15 residues pruned to eliminate duplicates Z: 13 13.724 1.870 0.595 0.403 1.000 0.667 CA 1.472 13 residues pruned to eliminate duplicates 7 1.807 1.467 0.313 0.260 0.667 0.500 CB 0.756 ? Z: 12 4.870 1.546 -0.254 0.578 1.000 0.455 N 1.180 12 residues pruned to eliminate duplicates Z: 10 7.847 1.583 0.776 0.659 0.778 0.778 CA 1.032 10 residues pruned to eliminate duplicates Z: 19 9.611 1.836 0.313 0.633 0.889 0.667 CB 0.933 19 residues pruned to eliminate duplicates Z: 32 17.390 1.906 0.674 0.404 0.871 0.419 CB 1.243 32 residues pruned to eliminate duplicates Z: 25 18.385 1.924 0.735 0.574 0.833 0.583 CB 1.256 25 residues pruned to eliminate duplicates Z: 15 10.809 1.635 0.715 0.576 0.857 0.429 CA 1.117 15 residues pruned to eliminate duplicates 7 1.785 1.686 0.092 0.247 0.500 0.500 CB 1.060 ? Z: 21 11.638 1.781 0.490 0.550 0.800 0.550 CB 1.168 21 residues pruned to eliminate duplicates 7 1.561 1.336 0.107 0.288 0.667 0.500 CB 0.821 ? Z: 19 13.521 1.758 0.654 0.455 0.889 0.722 CB 1.291 19 residues pruned to eliminate duplicates Z: 17 18.935 1.878 0.819 0.650 0.938 0.688 CB 1.285 17 residues pruned to eliminate duplicates Z: 6 3.460 1.513 0.653 0.417 0.800 0.800 CB 0.843 Z: 12 10.038 1.543 0.689 0.491 0.909 0.455 CB 1.290 12 residues pruned to eliminate duplicates Z: 6 3.001 1.515 0.058 0.611 1.000 0.400 CB 0.753 Z: 28 13.271 1.767 0.718 0.428 0.926 0.519 CB 0.979 29 residues pruned to eliminate duplicates Z: 7 14.489 1.893 1.168 0.645 1.000 0.667 CA 1.259 7 residues pruned to eliminate duplicates Z: 11 3.100 1.531 0.501 0.233 0.700 0.700 CA 0.831 Z: 17 13.145 1.753 0.632 0.549 0.875 0.750 CA 1.252 17 residues pruned to eliminate duplicates Z: 17 12.180 1.813 0.634 0.481 0.938 0.438 CB 1.118 17 residues pruned to eliminate duplicates Z: 7 2.331 1.503 -0.009 0.296 0.833 0.333 CA 0.963 Z: 27 25.662 1.941 1.068 0.626 0.846 0.692 CB 1.316 27 residues pruned to eliminate duplicates Z: 21 8.537 1.606 0.491 0.330 0.850 0.650 CB 1.131 21 residues pruned to eliminate duplicates Z: 6 3.474 1.692 0.383 0.385 0.600 0.200 CB 1.250 6 residues pruned to eliminate duplicates Z: 8 3.909 1.478 0.457 0.360 0.857 0.571 CB 0.930 Z: 14 8.726 1.768 0.395 0.405 0.769 0.462 CB 1.411 14 residues pruned to eliminate duplicates Z: 6 2.808 1.722 0.503 0.402 0.600 0.400 CB 0.897 6 residues pruned to eliminate duplicates Z: 13 5.313 1.616 -0.141 0.488 0.917 0.583 CB 1.220 9 residues pruned to eliminate duplicates Z: 8 2.764 1.490 0.410 0.338 0.714 0.429 CB 0.830 8 residues pruned to eliminate duplicates Z: 37 21.508 1.930 0.927 0.383 0.889 0.500 CA 1.229 37 residues pruned to eliminate duplicates Z: 12 7.946 1.790 0.224 0.690 1.000 0.818 CB 0.919 12 residues pruned to eliminate duplicates Z: 12 5.498 1.436 0.273 0.516 0.909 0.636 CB 0.982 Z: 18 9.306 1.682 0.253 0.471 0.941 0.647 CA 1.172 18 residues pruned to eliminate duplicates Z: 7 3.713 1.497 0.315 0.351 0.833 0.167 CB 1.086 Z: 12 7.244 1.657 0.225 0.505 0.818 0.727 CB 1.308 9 residues pruned to eliminate duplicates Z: 14 6.530 1.663 0.712 0.426 0.692 0.538 CB 0.992 14 residues pruned to eliminate duplicates Z: 7 5.715 1.690 0.616 0.645 0.833 0.667 CB 0.896 7 residues pruned to eliminate duplicates Z: 10 2.378 1.285 0.319 0.183 0.778 0.333 C 0.880 Z: 10 3.543 1.440 0.473 0.312 0.778 0.444 CB 0.881 Z: 6 2.097 1.495 -0.174 0.385 0.800 0.800 O 1.072 Z: 8 5.527 1.635 0.646 0.514 0.714 0.571 CA 1.072 8 residues pruned to eliminate duplicates 6 1.954 1.528 -0.207 0.454 1.000 1.000 CB 0.756 ? Z: 12 4.452 1.323 0.766 0.425 0.727 0.545 CB 0.854 12 residues pruned to eliminate duplicates Z: 38 16.381 1.829 0.555 0.392 0.838 0.459 CB 1.267 75 residues pruned to eliminate duplicates Z: 8 6.268 1.549 0.334 0.641 1.000 0.571 CB 1.005 17 residues pruned to eliminate duplicates Z: 8 5.332 1.222 1.048 0.429 1.000 0.571 N 0.867 Z: 28 10.313 1.641 0.546 0.360 0.778 0.481 CB 1.169 30 residues pruned to eliminate duplicates Z: 10 10.498 1.700 1.037 0.652 0.778 0.556 CA 1.128 10 residues pruned to eliminate duplicates Z: 7 7.592 1.636 0.417 0.635 1.000 0.833 CB 1.177 9 residues pruned to eliminate duplicates Z: 20 16.087 1.817 0.662 0.581 0.947 0.842 CA 1.194 20 residues pruned to eliminate duplicates Z: 13 10.419 1.924 0.382 0.503 0.917 0.833 CB 1.230 13 residues pruned to eliminate duplicates Z: 10 4.943 1.839 0.309 0.323 0.667 0.333 CB 1.248 10 residues pruned to eliminate duplicates Z: 41 19.235 1.806 0.492 0.448 0.900 0.525 CA 1.322 41 residues pruned to eliminate duplicates Z: 13 10.074 1.754 0.339 0.528 1.000 0.667 CB 1.205 13 residues pruned to eliminate duplicates Z: 12 6.351 1.662 0.505 0.557 0.818 0.636 CB 0.884 12 residues pruned to eliminate duplicates Z: 14 13.815 1.903 0.619 0.562 0.846 0.846 CA 1.384 14 residues pruned to eliminate duplicates Z: 8 3.612 1.516 0.678 0.271 0.714 0.286 CB 0.974 Z: 68 35.598 1.966 0.815 0.528 0.925 0.582 CB 1.280 68 residues pruned to eliminate duplicates Z: 11 6.778 1.560 0.368 0.533 0.800 0.600 CA 1.215 6 1.155 1.208 0.294 0.340 0.800 0.600 CB 0.491 ? Z: 10 3.213 1.448 0.164 0.325 0.667 0.333 N 1.156 Z: 6 3.259 1.365 -0.085 0.571 1.000 1.000 CB 1.089 Z: 17 12.213 1.755 1.164 0.563 0.812 0.562 CB 0.931 17 residues pruned to eliminate duplicates Z: 14 5.468 1.604 0.605 0.368 1.000 0.692 CB 0.679 14 residues pruned to eliminate duplicates Z: 12 3.578 1.421 0.249 0.226 0.818 0.364 CB 1.024 12 residues pruned to eliminate duplicates Z: 9 6.593 1.580 0.706 0.638 0.875 0.875 CB 0.869 Z: 20 12.644 1.836 0.497 0.507 0.842 0.579 CB 1.245 20 residues pruned to eliminate duplicates Z: 8 7.512 1.798 -0.024 0.784 1.000 0.857 CB 1.259 8 residues pruned to eliminate duplicates Z: 11 3.837 1.342 0.383 0.311 0.900 0.600 CB 0.895 9 residues pruned to eliminate duplicates Z: 23 12.293 1.846 0.364 0.512 0.909 0.636 CB 1.132 23 residues pruned to eliminate duplicates Z: 10 4.555 1.587 0.093 0.596 0.889 0.667 CB 0.898 Z: 8 4.791 1.555 0.555 0.711 0.714 0.571 CB 0.865 9 residues pruned to eliminate duplicates Z: 18 14.726 1.896 0.593 0.468 0.941 0.588 CB 1.298 18 residues pruned to eliminate duplicates Z: 9 15.894 1.850 0.842 0.699 1.000 0.875 CA 1.375 11 residues pruned to eliminate duplicates Z: 9 5.915 1.546 0.340 0.398 0.875 0.500 CB 1.285 6 1.988 1.451 0.118 0.289 0.800 0.400 N 0.868 ? Z: 8 3.983 1.663 0.412 0.697 1.000 0.714 CB 0.535 Z: 7 2.269 1.328 0.166 0.484 0.833 0.667 CB 0.730 7 residues pruned to eliminate duplicates Z: 35 19.366 1.905 0.750 0.492 0.853 0.588 CB 1.178 35 residues pruned to eliminate duplicates Z: 9 2.999 1.529 0.132 0.308 0.750 0.375 N 1.011 Z: 10 5.487 1.594 0.835 0.367 0.667 0.222 CB 1.081 5 residues pruned to eliminate duplicates Z: 6 2.743 1.518 0.277 0.297 0.800 0.600 CB 0.993 Z: 9 6.409 1.422 0.672 0.562 0.875 0.375 N 1.026 Z: 7 4.412 1.530 0.704 0.360 0.667 0.333 N 1.205 7 residues pruned to eliminate duplicates Z: 13 5.779 1.716 0.411 0.332 0.750 0.333 CB 1.104 13 residues pruned to eliminate duplicates 6 1.407 1.418 0.496 0.470 0.800 0.400 CB 0.383 ? Z: 19 12.453 1.602 0.608 0.625 0.889 0.611 CB 1.139 19 residues pruned to eliminate duplicates Z: 9 4.153 1.392 0.063 0.470 1.000 0.625 CA 1.023 Z: 8 7.831 1.753 0.513 0.442 0.857 0.857 CA 1.382 8 residues pruned to eliminate duplicates Z: 7 2.739 1.262 0.542 0.385 0.833 0.667 N 0.779 Z: 6 2.757 1.428 0.563 0.345 0.600 0.600 O 1.090 6 residues pruned to eliminate duplicates Z: 14 10.429 1.707 0.616 0.417 0.846 0.462 CA 1.352 17 residues pruned to eliminate duplicates Z: 14 5.771 1.666 0.262 0.444 0.769 0.538 CB 1.049 14 residues pruned to eliminate duplicates Z: 53 23.963 1.965 0.545 0.461 0.904 0.596 CB 1.261 53 residues pruned to eliminate duplicates Z: 8 4.238 1.515 0.509 0.298 0.857 0.429 CA 1.024 Z: 10 5.847 1.428 0.753 0.420 0.889 0.444 CA 0.952 Z: 8 2.786 1.550 0.091 0.410 0.857 0.571 CB 0.798 8 residues pruned to eliminate duplicates Z: 9 5.062 1.783 0.133 0.328 0.875 0.375 CB 1.223 9 residues pruned to eliminate duplicates Z: 8 5.081 1.677 0.371 0.438 0.714 0.429 CB 1.247 9 residues pruned to eliminate duplicates Z: 12 4.417 1.440 0.255 0.559 0.818 0.636 CB 0.851 7 residues pruned to eliminate duplicates 10 1.163 1.442 0.135 0.181 0.444 0.222 O 0.783 ? Z: 37 19.391 1.786 0.625 0.482 0.917 0.611 CA 1.237 37 residues pruned to eliminate duplicates Z: 39 23.448 1.749 0.742 0.540 0.974 0.711 CA 1.233 39 residues pruned to eliminate duplicates Z: 8 6.739 1.711 -0.242 0.846 1.000 0.857 CB 1.459 9 residues pruned to eliminate duplicates Z: 6 2.034 1.378 0.041 0.629 0.800 0.800 C 0.702 Z: 13 7.645 1.737 0.254 0.414 1.000 0.667 CB 1.109 23 residues pruned to eliminate duplicates Z: 15 9.120 1.628 0.535 0.389 0.857 0.500 CB 1.281 15 residues pruned to eliminate duplicates Z: 7 3.802 1.673 0.073 0.650 1.000 0.667 CB 0.752 Z: 28 17.170 1.819 0.665 0.522 0.852 0.481 CB 1.254 28 residues pruned to eliminate duplicates Z: 11 6.363 1.667 0.351 0.472 0.700 0.500 CB 1.314 11 residues pruned to eliminate duplicates Z: 7 5.932 1.603 0.314 0.531 1.000 0.500 N 1.115 7 residues pruned to eliminate duplicates Z: 12 11.467 1.645 0.508 0.636 1.000 0.636 CB 1.227 9 residues pruned to eliminate duplicates Z: 7 3.973 1.550 -0.184 0.632 1.000 0.667 CB 1.133 7 residues pruned to eliminate duplicates Z: 48 23.952 1.942 0.645 0.471 0.872 0.596 CB 1.290 48 residues pruned to eliminate duplicates Z: 8 7.255 1.633 0.845 0.510 0.714 0.429 O 1.262 Z: 13 9.042 1.743 0.739 0.555 0.833 0.750 CB 0.979 13 residues pruned to eliminate duplicates Z: 8 3.728 1.532 -0.173 0.575 0.857 0.714 CB 1.207 Z: 17 16.989 1.954 1.036 0.577 0.875 0.688 CB 1.132 17 residues pruned to eliminate duplicates Z: 34 19.269 1.927 0.536 0.470 0.879 0.606 CB 1.329 34 residues pruned to eliminate duplicates Z: 14 6.853 1.917 0.426 0.351 0.692 0.385 CA 1.180 14 residues pruned to eliminate duplicates Z: 11 10.290 1.755 0.757 0.671 0.900 0.800 CB 1.002 11 residues pruned to eliminate duplicates 6 1.502 1.344 0.250 0.433 1.000 0.600 CB 0.429 ? Z: 13 5.179 1.639 0.279 0.406 0.917 0.500 CB 0.859 13 residues pruned to eliminate duplicates Z: 10 8.223 1.561 0.653 0.585 0.889 0.556 CB 1.101 10 residues pruned to eliminate duplicates Z: 9 4.803 1.542 0.174 0.420 0.875 0.625 CB 1.165 Z: 60 35.001 1.993 0.762 0.527 0.932 0.610 CB 1.355 60 residues pruned to eliminate duplicates Z: 44 26.808 1.965 0.709 0.511 0.884 0.512 CB 1.363 44 residues pruned to eliminate duplicates Z: 10 13.618 1.903 0.708 0.547 1.000 0.778 CA 1.333 10 residues pruned to eliminate duplicates Z: 8 5.556 1.544 0.466 0.451 0.857 0.429 C 1.139 7 residues pruned to eliminate duplicates Z: 9 2.622 1.345 0.328 0.280 0.875 0.375 CB 0.760 Z: 43 22.584 1.993 0.604 0.502 0.857 0.548 CB 1.269 43 residues pruned to eliminate duplicates Z: 6 3.469 1.388 -0.015 0.688 0.800 0.600 O 1.193 Z: 19 8.929 1.650 0.378 0.410 0.889 0.389 CB 1.145 19 residues pruned to eliminate duplicates Z: 6 6.418 1.406 0.616 0.715 1.000 0.600 C 1.039 Z: 8 3.443 1.306 0.551 0.337 0.857 0.286 CB 0.896 Z: 11 7.803 1.651 0.419 0.490 0.800 0.700 CB 1.330 Z: 25 13.011 1.760 0.536 0.501 0.833 0.542 CB 1.177 25 residues pruned to eliminate duplicates Z: 6 3.199 1.348 0.269 0.513 0.800 0.600 CB 1.033 547 residues left after pruning, divided into chains as follows: A: 9 B: 106 C: 7 D: 135 E: 18 F: 10 G: 109 H: 26 I: 52 J: 75 CC for partial structure against native data = 35.78 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.398, Connect. = 0.701 for dens.mod. cycle 1 = 0.300, Contrast = 0.463, Connect. = 0.725 for dens.mod. cycle 2 = 0.300, Contrast = 0.551, Connect. = 0.760 for dens.mod. cycle 3 = 0.300, Contrast = 0.553, Connect. = 0.760 for dens.mod. cycle 4 = 0.300, Contrast = 0.561, Connect. = 0.763 for dens.mod. cycle 5 = 0.300, Contrast = 0.564, Connect. = 0.764 for dens.mod. cycle 6 = 0.300, Contrast = 0.568, Connect. = 0.766 for dens.mod. cycle 7 = 0.300, Contrast = 0.569, Connect. = 0.767 for dens.mod. cycle 8 = 0.300, Contrast = 0.572, Connect. = 0.768 for dens.mod. cycle 9 = 0.300, Contrast = 0.572, Connect. = 0.769 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 4328 peaks > 0.5 sigma used to seed fragment search Space for about 810 unique residues taking solvent into account 836 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 6.126 1.813 0.409 0.442 0.714 0.714 CA 1.347 B: 36 21.457 1.999 0.755 0.464 0.771 0.486 CA 1.390 C: 12 17.587 2.151 0.919 0.513 0.909 0.636 CA 1.395 D: 14 9.891 1.789 0.215 0.459 0.923 0.692 CA 1.426 E: 23 20.729 2.094 0.895 0.566 0.818 0.545 CB 1.278 F: 19 11.985 2.000 0.330 0.469 0.833 0.722 CB 1.315 G: 7 21.420 1.964 1.492 0.733 1.000 1.000 N 1.449 11 residues pruned to eliminate duplicates H: 42 30.852 1.993 0.787 0.567 0.854 0.634 CA 1.485 30 residues pruned to eliminate duplicates I: 42 29.957 1.925 0.808 0.581 0.805 0.634 CA 1.545 28 residues pruned to eliminate duplicates J: 9 10.591 1.916 1.381 0.567 0.750 0.500 CB 1.026 K: 31 26.402 1.931 0.587 0.550 0.967 0.533 CB 1.550 31 residues pruned to eliminate duplicates L: 6 5.704 1.702 1.020 0.427 0.800 0.400 C 1.000 M: 37 21.679 1.975 0.724 0.403 0.833 0.556 CA 1.410 N: 43 24.669 2.077 0.653 0.445 0.810 0.476 CB 1.449 25 residues pruned to eliminate duplicates O: 7 9.982 1.846 1.331 0.507 1.000 0.500 CB 0.941 P: 12 10.377 1.776 0.505 0.531 0.909 0.818 CB 1.249 7 residues pruned to eliminate duplicates Q: 13 10.495 1.777 1.054 0.440 0.750 0.500 CB 1.177 R: 17 20.170 2.044 1.062 0.598 0.812 0.625 CB 1.341 17 residues pruned to eliminate duplicates S: 23 24.755 2.091 0.853 0.557 0.864 0.591 CB 1.493 23 residues pruned to eliminate duplicates T: 25 25.922 2.001 0.815 0.592 1.000 0.833 CA 1.334 U: 6 3.561 1.661 0.231 0.653 0.600 0.400 CB 1.126 6 residues pruned to eliminate duplicates V: 9 8.211 1.972 0.619 0.578 0.875 0.500 CB 0.964 8 residues pruned to eliminate duplicates W: 23 18.722 1.975 0.571 0.473 0.864 0.591 CB 1.531 23 residues pruned to eliminate duplicates X: 46 16.323 2.001 0.383 0.363 0.800 0.467 CB 1.273 Y: 39 31.718 2.127 0.732 0.500 0.895 0.553 CB 1.562 43 residues pruned to eliminate duplicates Z: 11 9.574 2.007 0.738 0.338 0.800 0.500 CA 1.295 6 residues pruned to eliminate duplicates Z: 8 17.564 1.990 1.168 0.747 1.000 0.714 CB 1.234 9 residues pruned to eliminate duplicates Z: 54 40.577 2.128 0.840 0.497 0.906 0.585 CA 1.578 Z: 35 28.834 1.903 0.791 0.595 0.912 0.588 CA 1.453 34 residues pruned to eliminate duplicates Z: 16 23.431 2.164 0.740 0.552 1.000 0.533 CA 1.528 18 residues pruned to eliminate duplicates Z: 14 11.233 1.980 0.722 0.470 0.692 0.615 CB 1.360 14 residues pruned to eliminate duplicates Z: 33 19.701 1.913 0.527 0.436 0.906 0.656 CA 1.405 Z: 11 11.362 1.867 0.652 0.391 0.900 0.700 CA 1.453 10 residues pruned to eliminate duplicates Z: 57 41.736 2.170 0.756 0.537 0.911 0.625 CA 1.549 54 residues pruned to eliminate duplicates Z: 24 12.313 1.754 0.587 0.456 0.870 0.696 CB 1.110 Z: 19 17.124 1.992 0.890 0.462 0.778 0.444 CB 1.433 19 residues pruned to eliminate duplicates Z: 21 15.249 1.872 0.825 0.570 0.850 0.600 CB 1.097 Z: 44 27.673 2.106 0.637 0.459 0.860 0.535 CB 1.483 46 residues pruned to eliminate duplicates Z: 20 14.136 2.068 0.372 0.337 0.895 0.526 CA 1.526 32 residues pruned to eliminate duplicates Z: 40 26.371 2.066 0.807 0.456 0.897 0.590 CA 1.318 28 residues pruned to eliminate duplicates Z: 23 28.626 2.137 0.905 0.605 0.864 0.636 CA 1.572 23 residues pruned to eliminate duplicates Z: 16 9.695 1.965 0.472 0.327 0.800 0.467 CB 1.308 16 residues pruned to eliminate duplicates Z: 9 6.296 1.898 0.319 0.359 0.875 0.375 CB 1.183 9 residues pruned to eliminate duplicates Z: 38 29.871 2.088 0.744 0.505 0.946 0.703 CA 1.418 38 residues pruned to eliminate duplicates Z: 16 14.350 1.892 0.782 0.604 0.867 0.467 CA 1.149 Z: 34 24.009 1.997 0.677 0.440 0.909 0.697 CA 1.462 32 residues pruned to eliminate duplicates Z: 41 25.250 1.989 0.619 0.488 0.850 0.500 CB 1.476 57 residues pruned to eliminate duplicates Z: 57 33.560 2.014 0.715 0.474 0.929 0.732 CA 1.435 60 residues pruned to eliminate duplicates Z: 61 34.663 1.950 0.787 0.495 0.933 0.667 CA 1.383 46 residues pruned to eliminate duplicates Z: 18 16.520 2.038 0.586 0.553 0.824 0.529 CB 1.430 18 residues pruned to eliminate duplicates Z: 14 12.688 1.877 0.643 0.604 0.846 0.538 CB 1.221 14 residues pruned to eliminate duplicates Z: 6 4.933 1.688 0.845 0.769 0.800 0.800 CA 0.698 6 residues pruned to eliminate duplicates Z: 12 12.827 1.879 0.748 0.736 0.909 0.727 CB 1.048 12 residues pruned to eliminate duplicates Z: 21 18.045 2.013 0.607 0.466 0.900 0.550 CB 1.436 21 residues pruned to eliminate duplicates Z: 8 5.648 1.801 0.226 0.380 0.714 0.571 C 1.539 7 residues pruned to eliminate duplicates Z: 7 10.826 1.774 0.854 0.638 1.000 0.833 CB 1.182 Z: 13 13.587 1.816 0.664 0.598 0.917 0.833 CA 1.289 13 residues pruned to eliminate duplicates Z: 37 25.207 2.077 0.500 0.443 0.917 0.528 CB 1.560 37 residues pruned to eliminate duplicates Z: 48 23.948 1.968 0.596 0.447 0.872 0.511 CB 1.346 34 residues pruned to eliminate duplicates Z: 45 27.994 2.029 0.623 0.498 0.909 0.477 CA 1.413 16 residues pruned to eliminate duplicates Z: 38 25.899 2.104 0.770 0.409 0.892 0.568 CA 1.409 24 residues pruned to eliminate duplicates Z: 58 43.369 2.146 0.844 0.505 0.930 0.667 CB 1.553 56 residues pruned to eliminate duplicates Z: 20 15.144 1.987 0.417 0.423 0.895 0.579 CA 1.493 20 residues pruned to eliminate duplicates Z: 71 43.314 2.088 0.799 0.456 0.943 0.614 CB 1.529 73 residues pruned to eliminate duplicates Z: 58 37.082 2.140 0.749 0.487 0.895 0.474 CA 1.487 58 residues pruned to eliminate duplicates Z: 27 25.991 1.932 0.921 0.520 0.962 0.692 CA 1.401 27 residues pruned to eliminate duplicates Z: 107 49.563 2.128 0.713 0.468 0.915 0.547 CA 1.490 107 residues pruned to eliminate duplicates Z: 12 18.906 2.008 0.912 0.625 1.000 0.727 CA 1.320 12 residues pruned to eliminate duplicates Z: 48 29.898 2.029 0.771 0.459 0.851 0.617 CA 1.487 47 residues pruned to eliminate duplicates Z: 17 16.234 1.759 0.810 0.533 1.000 0.688 CA 1.234 17 residues pruned to eliminate duplicates Z: 10 16.323 1.923 0.988 0.629 0.889 0.556 CB 1.419 10 residues pruned to eliminate duplicates Z: 12 11.046 1.830 0.567 0.457 1.000 0.545 CA 1.213 12 residues pruned to eliminate duplicates Z: 62 44.554 2.157 0.812 0.512 0.918 0.574 CA 1.571 58 residues pruned to eliminate duplicates Z: 46 28.369 2.011 0.710 0.455 0.867 0.489 CB 1.485 46 residues pruned to eliminate duplicates Z: 13 16.911 2.145 0.519 0.530 1.000 0.583 CA 1.455 17 residues pruned to eliminate duplicates Z: 26 18.388 1.900 0.518 0.516 0.880 0.520 CA 1.426 25 residues pruned to eliminate duplicates Z: 11 10.446 1.968 0.822 0.504 0.800 0.500 CB 1.147 11 residues pruned to eliminate duplicates Z: 61 38.063 2.123 0.575 0.500 0.967 0.583 CB 1.519 61 residues pruned to eliminate duplicates Z: 55 30.295 2.030 0.693 0.445 0.926 0.574 CA 1.372 55 residues pruned to eliminate duplicates Z: 37 26.088 2.052 0.705 0.459 0.917 0.611 CB 1.415 33 residues pruned to eliminate duplicates Z: 14 21.815 1.950 0.942 0.654 0.846 0.538 CA 1.635 14 residues pruned to eliminate duplicates Z: 47 34.344 1.993 0.755 0.514 0.978 0.739 CA 1.460 47 residues pruned to eliminate duplicates Z: 20 9.460 1.854 0.322 0.405 0.789 0.684 CB 1.240 20 residues pruned to eliminate duplicates Z: 12 15.916 2.102 1.031 0.473 0.909 0.636 CA 1.271 12 residues pruned to eliminate duplicates Z: 19 21.226 2.113 0.763 0.601 0.889 0.667 CB 1.372 18 residues pruned to eliminate duplicates Z: 20 16.142 1.917 0.619 0.515 0.842 0.632 CB 1.396 27 residues pruned to eliminate duplicates Z: 15 19.985 1.901 1.064 0.678 0.786 0.714 CA 1.470 15 residues pruned to eliminate duplicates Z: 22 13.916 1.808 0.782 0.469 0.810 0.476 CA 1.202 Z: 20 13.758 1.959 0.589 0.349 0.947 0.368 CB 1.260 20 residues pruned to eliminate duplicates Z: 29 28.071 2.012 1.089 0.581 0.929 0.679 CA 1.257 27 residues pruned to eliminate duplicates Z: 73 42.939 2.138 0.673 0.498 0.944 0.583 CA 1.501 73 residues pruned to eliminate duplicates Z: 88 40.259 2.086 0.743 0.429 0.897 0.575 CA 1.425 88 residues pruned to eliminate duplicates Z: 15 17.196 1.891 0.745 0.620 0.929 0.643 CB 1.339 Z: 23 16.756 2.028 0.568 0.436 0.818 0.591 CB 1.467 23 residues pruned to eliminate duplicates Z: 47 34.933 1.966 0.935 0.561 0.935 0.761 CA 1.365 47 residues pruned to eliminate duplicates Z: 8 15.561 2.131 0.422 0.700 1.000 0.571 CB 1.617 8 residues pruned to eliminate duplicates Z: 8 8.621 1.884 0.577 0.496 0.857 0.571 CB 1.285 8 residues pruned to eliminate duplicates Z: 15 19.287 1.994 0.870 0.606 0.929 0.786 CA 1.347 15 residues pruned to eliminate duplicates Z: 8 11.375 2.089 0.835 0.569 0.857 0.571 CB 1.224 8 residues pruned to eliminate duplicates Z: 11 9.550 1.872 0.656 0.475 0.800 0.600 CB 1.249 12 residues pruned to eliminate duplicates Z: 91 40.930 2.063 0.690 0.455 0.900 0.589 CA 1.439 91 residues pruned to eliminate duplicates Z: 24 26.047 2.078 0.814 0.554 0.957 0.565 CB 1.430 24 residues pruned to eliminate duplicates Z: 29 18.693 1.968 0.511 0.501 0.929 0.607 CB 1.278 14 residues pruned to eliminate duplicates Z: 72 34.874 1.953 0.664 0.463 0.901 0.662 CA 1.467 72 residues pruned to eliminate duplicates Z: 7 3.938 1.536 -0.004 0.568 0.833 0.667 N 1.181 Z: 63 42.143 2.157 0.698 0.512 0.919 0.565 CA 1.570 63 residues pruned to eliminate duplicates Z: 7 12.581 2.038 0.626 0.564 1.000 0.667 CA 1.458 7 residues pruned to eliminate duplicates Z: 14 8.423 1.790 0.359 0.411 0.846 0.538 CA 1.245 14 residues pruned to eliminate duplicates Z: 26 27.048 2.042 0.839 0.641 0.880 0.640 CA 1.435 29 residues pruned to eliminate duplicates Z: 9 14.901 2.012 1.007 0.702 0.875 0.625 CB 1.240 9 residues pruned to eliminate duplicates Z: 11 7.406 1.854 0.232 0.513 0.800 0.500 CA 1.266 11 residues pruned to eliminate duplicates Z: 27 22.771 1.955 0.765 0.506 0.885 0.808 CA 1.454 27 residues pruned to eliminate duplicates Z: 58 35.326 2.148 0.712 0.484 0.877 0.579 CA 1.474 58 residues pruned to eliminate duplicates Z: 11 7.463 1.765 -0.080 0.616 1.000 0.700 CB 1.302 Z: 37 19.046 2.012 0.680 0.306 0.806 0.500 CA 1.446 37 residues pruned to eliminate duplicates Z: 9 7.638 1.952 -0.309 0.779 1.000 0.750 CB 1.565 Z: 18 16.106 2.057 0.718 0.563 0.824 0.647 CB 1.263 18 residues pruned to eliminate duplicates Z: 13 11.311 1.855 0.517 0.413 1.000 0.500 CA 1.270 13 residues pruned to eliminate duplicates Z: 9 6.178 1.862 0.659 0.447 0.750 0.375 CA 0.995 9 residues pruned to eliminate duplicates Z: 6 3.472 1.360 1.212 0.274 0.600 0.600 N 1.111 6 residues pruned to eliminate duplicates Z: 12 9.477 1.886 0.419 0.317 0.909 0.545 CB 1.438 12 residues pruned to eliminate duplicates Z: 18 18.116 2.110 0.575 0.516 0.882 0.529 CB 1.475 18 residues pruned to eliminate duplicates Z: 33 24.339 2.022 0.706 0.437 0.938 0.688 CA 1.419 33 residues pruned to eliminate duplicates Z: 67 42.753 2.119 0.755 0.504 0.924 0.591 CA 1.524 67 residues pruned to eliminate duplicates Z: 16 7.228 1.638 0.433 0.349 0.800 0.533 CB 1.170 16 residues pruned to eliminate duplicates Z: 24 11.680 2.036 0.382 0.367 0.826 0.391 CB 1.208 9 residues pruned to eliminate duplicates Z: 37 24.225 1.998 0.645 0.509 0.917 0.472 CB 1.328 37 residues pruned to eliminate duplicates Z: 53 33.550 2.028 0.601 0.553 0.904 0.673 CB 1.506 53 residues pruned to eliminate duplicates Z: 19 12.035 1.970 0.550 0.355 0.778 0.611 CB 1.397 19 residues pruned to eliminate duplicates Z: 17 15.060 2.132 0.330 0.473 0.938 0.438 CB 1.456 17 residues pruned to eliminate duplicates Z: 14 8.447 1.857 0.409 0.361 0.846 0.385 CA 1.228 14 residues pruned to eliminate duplicates Z: 28 23.923 1.998 0.836 0.551 0.852 0.593 CB 1.403 28 residues pruned to eliminate duplicates Z: 27 11.059 1.804 0.510 0.485 0.846 0.462 CB 0.955 28 residues pruned to eliminate duplicates Z: 17 9.236 1.706 0.509 0.298 0.875 0.500 CB 1.285 12 residues pruned to eliminate duplicates Z: 7 5.908 1.714 0.592 0.394 0.833 0.667 N 1.186 7 residues pruned to eliminate duplicates Z: 39 27.978 1.984 0.762 0.521 0.921 0.658 CA 1.381 39 residues pruned to eliminate duplicates Z: 37 22.748 2.043 0.656 0.463 0.806 0.472 CB 1.444 37 residues pruned to eliminate duplicates Z: 22 28.792 2.033 0.948 0.645 1.000 0.810 CA 1.385 22 residues pruned to eliminate duplicates Z: 104 51.003 2.149 0.755 0.477 0.913 0.612 CA 1.494 104 residues pruned to eliminate duplicates Z: 6 3.121 1.796 -0.270 0.593 1.000 0.600 CB 0.974 Z: 32 21.518 2.074 0.484 0.419 0.871 0.516 CA 1.568 32 residues pruned to eliminate duplicates Z: 18 16.737 2.036 0.458 0.472 0.882 0.647 CB 1.595 18 residues pruned to eliminate duplicates Z: 15 10.826 1.859 0.782 0.427 0.929 0.643 CB 1.015 15 residues pruned to eliminate duplicates Z: 37 28.095 2.129 0.765 0.442 0.917 0.611 CA 1.444 37 residues pruned to eliminate duplicates Z: 7 4.510 1.774 -0.015 0.371 1.000 0.667 CB 1.210 Z: 6 9.007 1.803 0.499 0.794 1.000 0.800 CB 1.151 6 residues pruned to eliminate duplicates Z: 9 9.576 1.774 0.778 0.767 1.000 0.875 CB 0.848 Z: 26 25.319 1.967 0.791 0.530 1.000 0.800 CA 1.395 26 residues pruned to eliminate duplicates Z: 27 11.095 1.810 0.414 0.372 0.769 0.577 CB 1.268 27 residues pruned to eliminate duplicates Z: 7 9.876 1.792 1.352 0.648 0.833 0.667 CA 1.000 7 residues pruned to eliminate duplicates Z: 8 10.543 1.827 0.773 0.780 0.857 0.857 CB 1.121 9 residues pruned to eliminate duplicates Z: 25 14.098 1.885 0.639 0.421 0.792 0.500 CB 1.276 17 residues pruned to eliminate duplicates Z: 6 3.660 1.517 0.728 0.382 0.800 0.400 CB 0.885 Z: 16 16.482 2.110 0.629 0.470 0.800 0.600 CB 1.596 16 residues pruned to eliminate duplicates Z: 10 10.107 1.600 0.997 0.395 0.889 0.556 CB 1.326 6 residues pruned to eliminate duplicates Z: 19 12.616 1.857 0.578 0.460 0.889 0.389 CA 1.190 14 residues pruned to eliminate duplicates Z: 43 30.830 1.966 0.734 0.502 0.952 0.619 CA 1.462 43 residues pruned to eliminate duplicates Z: 8 7.695 1.824 0.591 0.370 0.857 0.571 CA 1.344 8 residues pruned to eliminate duplicates Z: 7 5.486 1.524 0.578 0.456 0.833 0.667 CB 1.169 7 residues pruned to eliminate duplicates Z: 20 15.408 1.824 0.642 0.562 0.895 0.632 CB 1.243 20 residues pruned to eliminate duplicates Z: 21 21.547 2.004 0.779 0.516 0.950 0.700 CB 1.399 21 residues pruned to eliminate duplicates Z: 13 22.206 2.060 0.837 0.620 1.000 0.750 CB 1.513 13 residues pruned to eliminate duplicates Z: 8 7.171 1.877 0.415 0.426 0.857 0.429 CB 1.286 Z: 7 8.075 1.660 0.618 0.800 1.000 0.333 CB 0.944 Z: 9 6.803 1.810 0.535 0.513 0.750 0.500 CB 1.139 9 residues pruned to eliminate duplicates Z: 21 15.872 1.802 0.814 0.486 0.900 0.500 CB 1.223 21 residues pruned to eliminate duplicates Z: 7 4.601 1.540 0.706 0.408 0.833 0.500 CB 0.946 Z: 7 3.421 1.659 -0.186 0.835 0.667 0.500 CB 1.162 7 residues pruned to eliminate duplicates Z: 13 16.066 1.919 0.900 0.553 1.000 0.500 CB 1.208 13 residues pruned to eliminate duplicates Z: 9 3.780 1.705 0.724 0.185 0.500 0.500 CB 1.327 Z: 7 4.256 1.613 0.117 0.476 0.833 0.500 C 1.186 Z: 11 4.862 1.685 0.387 0.367 0.700 0.400 CB 1.084 Z: 27 29.102 2.060 0.793 0.681 0.923 0.846 CB 1.417 27 residues pruned to eliminate duplicates Z: 26 19.533 1.949 0.836 0.522 0.800 0.600 CB 1.335 26 residues pruned to eliminate duplicates Z: 14 16.810 2.082 0.718 0.506 0.846 0.615 CA 1.530 14 residues pruned to eliminate duplicates Z: 15 16.605 1.880 0.732 0.637 1.000 0.643 CB 1.199 15 residues pruned to eliminate duplicates Z: 37 26.785 1.944 0.760 0.505 0.917 0.667 CB 1.415 37 residues pruned to eliminate duplicates Z: 100 46.674 2.120 0.621 0.470 0.919 0.525 CA 1.531 100 residues pruned to eliminate duplicates Z: 6 2.613 1.683 -0.245 0.482 0.800 0.600 CB 1.170 Z: 15 10.742 1.811 0.920 0.486 0.714 0.500 CB 1.172 15 residues pruned to eliminate duplicates Z: 105 50.729 2.136 0.769 0.476 0.913 0.577 CA 1.477 105 residues pruned to eliminate duplicates Z: 7 8.206 1.838 0.300 0.794 1.000 0.500 CA 1.083 11 residues pruned to eliminate duplicates Z: 79 42.799 2.100 0.705 0.471 0.936 0.551 CA 1.489 79 residues pruned to eliminate duplicates Z: 6 4.305 2.055 -0.172 0.425 0.800 0.400 CB 1.530 6 residues pruned to eliminate duplicates Z: 24 18.717 1.856 0.708 0.546 0.913 0.565 CB 1.289 20 residues pruned to eliminate duplicates Z: 85 35.121 1.946 0.738 0.446 0.881 0.607 CB 1.359 85 residues pruned to eliminate duplicates Z: 55 39.179 2.020 0.739 0.560 0.926 0.648 CB 1.546 55 residues pruned to eliminate duplicates Z: 21 13.150 1.877 0.411 0.507 0.950 0.650 CB 1.161 21 residues pruned to eliminate duplicates Z: 7 6.933 2.026 0.490 0.585 1.000 0.833 CA 0.864 Z: 15 13.372 2.008 0.612 0.406 0.857 0.500 CA 1.421 15 residues pruned to eliminate duplicates Z: 12 5.898 1.732 0.026 0.482 0.818 0.455 CB 1.246 12 residues pruned to eliminate duplicates Z: 6 6.361 1.896 0.445 0.609 0.800 0.600 CB 1.170 6 residues pruned to eliminate duplicates Z: 11 3.801 1.653 -0.396 0.549 0.800 0.500 CA 1.435 6 residues pruned to eliminate duplicates Z: 19 14.033 1.927 0.385 0.610 0.833 0.500 CA 1.340 19 residues pruned to eliminate duplicates Z: 23 9.045 1.700 0.143 0.441 0.864 0.500 CB 1.222 9 residues pruned to eliminate duplicates Z: 47 27.892 1.927 0.600 0.502 0.957 0.652 CA 1.392 47 residues pruned to eliminate duplicates Z: 21 11.832 1.716 0.505 0.376 0.950 0.450 CB 1.232 21 residues pruned to eliminate duplicates Z: 30 24.409 1.947 0.674 0.572 0.897 0.655 CB 1.448 30 residues pruned to eliminate duplicates Z: 91 39.288 1.996 0.690 0.470 0.900 0.622 CA 1.406 91 residues pruned to eliminate duplicates Z: 23 16.109 1.976 0.831 0.498 0.818 0.545 CB 1.163 23 residues pruned to eliminate duplicates Z: 14 12.657 1.976 0.715 0.393 0.846 0.692 CA 1.371 14 residues pruned to eliminate duplicates Z: 37 27.478 2.060 0.601 0.482 0.917 0.556 CB 1.542 37 residues pruned to eliminate duplicates Z: 14 14.268 2.006 0.625 0.410 0.923 0.538 CA 1.446 14 residues pruned to eliminate duplicates Z: 69 38.410 2.125 0.691 0.474 0.912 0.500 CA 1.460 69 residues pruned to eliminate duplicates Z: 42 25.881 1.963 0.596 0.565 0.878 0.585 CA 1.380 42 residues pruned to eliminate duplicates Z: 49 25.320 1.908 0.568 0.457 0.917 0.562 CA 1.392 49 residues pruned to eliminate duplicates Z: 12 12.733 1.906 0.942 0.402 0.818 0.636 CA 1.405 12 residues pruned to eliminate duplicates Z: 13 4.596 1.493 0.248 0.323 0.917 0.667 CA 0.944 13 residues pruned to eliminate duplicates Z: 8 4.152 1.862 -0.208 0.439 0.714 0.429 O 1.587 8 residues pruned to eliminate duplicates Z: 22 17.064 2.039 0.501 0.441 0.857 0.571 CB 1.509 22 residues pruned to eliminate duplicates Z: 58 32.784 2.076 0.617 0.477 0.877 0.579 CA 1.509 58 residues pruned to eliminate duplicates Z: 9 5.188 1.970 0.731 0.360 0.750 0.500 CB 0.834 9 residues pruned to eliminate duplicates Z: 7 5.847 1.673 0.223 0.513 0.833 0.667 CB 1.382 7 residues pruned to eliminate duplicates Z: 65 37.506 2.090 0.704 0.502 0.891 0.531 CA 1.474 65 residues pruned to eliminate duplicates Z: 29 22.143 2.054 0.622 0.463 0.857 0.464 CA 1.523 29 residues pruned to eliminate duplicates Z: 40 23.344 1.911 0.564 0.466 0.923 0.641 CA 1.403 40 residues pruned to eliminate duplicates Z: 38 18.411 1.965 0.514 0.398 0.892 0.432 CB 1.270 38 residues pruned to eliminate duplicates 6 1.434 1.285 0.018 0.396 0.800 0.400 CB 0.684 ? Z: 12 14.973 1.969 0.597 0.577 0.909 0.636 CA 1.466 12 residues pruned to eliminate duplicates Z: 20 14.771 1.952 0.599 0.375 0.895 0.474 CA 1.387 20 residues pruned to eliminate duplicates Z: 37 23.205 2.029 0.479 0.440 0.889 0.389 CA 1.543 37 residues pruned to eliminate duplicates Z: 21 15.145 1.821 0.605 0.425 0.850 0.500 CB 1.473 21 residues pruned to eliminate duplicates Z: 13 17.662 1.914 0.907 0.653 0.917 0.583 CB 1.322 13 residues pruned to eliminate duplicates Z: 9 8.940 1.740 0.817 0.611 0.875 0.375 CB 1.028 9 residues pruned to eliminate duplicates Z: 23 14.713 1.778 0.599 0.522 0.909 0.682 CA 1.187 23 residues pruned to eliminate duplicates Z: 7 10.284 1.896 0.044 0.868 1.000 0.833 C 1.550 7 residues pruned to eliminate duplicates Z: 6 2.295 1.271 0.384 0.630 0.800 0.400 N 0.645 Z: 70 42.500 2.127 0.750 0.487 0.928 0.623 CA 1.501 70 residues pruned to eliminate duplicates Z: 15 11.557 1.994 0.474 0.345 0.929 0.714 CB 1.340 15 residues pruned to eliminate duplicates Z: 17 12.695 1.922 0.605 0.384 0.938 0.562 CB 1.241 17 residues pruned to eliminate duplicates Z: 37 20.418 2.094 0.516 0.409 0.833 0.528 CA 1.415 37 residues pruned to eliminate duplicates Z: 13 12.934 1.841 0.667 0.534 1.000 0.583 CB 1.177 13 residues pruned to eliminate duplicates Z: 9 14.577 1.999 0.535 0.786 1.000 0.750 CB 1.306 10 residues pruned to eliminate duplicates Z: 29 22.578 2.114 0.568 0.481 0.857 0.464 CB 1.530 29 residues pruned to eliminate duplicates Z: 9 7.010 1.836 -0.147 0.820 1.000 0.875 CB 1.199 Z: 78 42.070 2.077 0.755 0.470 0.948 0.532 CB 1.430 78 residues pruned to eliminate duplicates Z: 39 22.453 2.049 0.676 0.383 0.868 0.474 CA 1.383 39 residues pruned to eliminate duplicates Z: 9 4.285 1.447 0.180 0.472 0.875 0.375 CA 1.044 7 residues pruned to eliminate duplicates Z: 9 7.571 1.555 0.588 0.560 1.000 0.750 CB 1.023 Z: 27 23.692 1.948 1.040 0.569 0.808 0.615 CA 1.355 27 residues pruned to eliminate duplicates Z: 10 5.344 1.346 0.537 0.493 0.889 0.667 CA 0.975 10 residues pruned to eliminate duplicates Z: 9 7.428 1.815 0.395 0.585 0.750 0.500 CA 1.274 9 residues pruned to eliminate duplicates Z: 23 12.317 1.851 0.549 0.414 0.773 0.500 CB 1.296 23 residues pruned to eliminate duplicates Z: 11 10.034 1.892 0.390 0.564 0.900 0.600 CB 1.261 11 residues pruned to eliminate duplicates Z: 25 19.247 2.034 0.800 0.422 0.875 0.458 CA 1.331 25 residues pruned to eliminate duplicates Z: 20 16.602 2.030 0.795 0.468 0.737 0.579 CA 1.466 44 residues pruned to eliminate duplicates Z: 13 7.463 1.686 0.421 0.529 0.917 0.583 CB 0.953 Z: 22 22.142 2.160 0.681 0.471 0.952 0.667 CA 1.439 22 residues pruned to eliminate duplicates Z: 8 7.807 1.742 0.252 0.637 0.857 0.571 C 1.389 Z: 23 25.899 2.033 0.689 0.656 0.955 0.682 CA 1.456 23 residues pruned to eliminate duplicates Z: 51 36.074 2.136 0.706 0.482 0.940 0.620 CB 1.516 51 residues pruned to eliminate duplicates Z: 7 5.631 1.627 0.310 0.681 0.833 0.667 CA 1.097 8 residues pruned to eliminate duplicates Z: 11 6.781 1.693 0.347 0.434 0.900 0.500 CB 1.118 11 residues pruned to eliminate duplicates Z: 59 36.217 1.997 0.767 0.463 0.966 0.690 CA 1.450 59 residues pruned to eliminate duplicates Z: 10 10.644 1.741 0.821 0.532 1.000 0.444 CA 1.084 10 residues pruned to eliminate duplicates Z: 15 14.924 1.926 0.559 0.543 0.857 0.571 CA 1.486 15 residues pruned to eliminate duplicates Z: 19 10.669 1.683 0.664 0.425 0.778 0.667 CA 1.248 19 residues pruned to eliminate duplicates Z: 28 29.585 2.041 0.879 0.605 0.852 0.630 CB 1.578 28 residues pruned to eliminate duplicates Z: 35 27.137 2.156 0.704 0.425 0.941 0.500 CA 1.454 35 residues pruned to eliminate duplicates Z: 19 19.989 1.882 0.933 0.585 0.944 0.722 CA 1.264 19 residues pruned to eliminate duplicates Z: 10 6.462 1.662 -0.008 0.689 0.889 0.444 CB 1.237 Z: 14 5.175 1.551 -0.057 0.481 0.769 0.462 CB 1.300 13 residues pruned to eliminate duplicates Z: 39 24.842 1.984 0.668 0.491 0.895 0.605 CA 1.373 39 residues pruned to eliminate duplicates Z: 11 5.404 1.759 0.584 0.359 0.700 0.500 CB 1.020 11 residues pruned to eliminate duplicates Z: 25 26.522 2.025 0.971 0.581 0.917 0.625 CA 1.369 25 residues pruned to eliminate duplicates Z: 19 14.255 1.860 0.715 0.450 0.833 0.611 CB 1.330 12 residues pruned to eliminate duplicates Z: 21 12.489 1.845 0.677 0.431 0.950 0.500 CB 1.021 21 residues pruned to eliminate duplicates Z: 19 10.621 1.986 0.648 0.356 0.833 0.389 CB 1.073 19 residues pruned to eliminate duplicates Z: 39 26.646 1.973 0.690 0.491 0.921 0.605 CA 1.420 39 residues pruned to eliminate duplicates Z: 19 17.414 2.063 0.615 0.516 0.833 0.722 CA 1.455 14 residues pruned to eliminate duplicates Z: 7 5.846 1.515 0.702 0.518 1.000 0.667 CA 0.910 8 residues pruned to eliminate duplicates Z: 7 8.372 1.775 0.630 0.839 1.000 0.833 CB 0.882 7 residues pruned to eliminate duplicates Z: 12 6.989 1.810 0.297 0.437 0.727 0.455 CB 1.317 7 residues pruned to eliminate duplicates Z: 52 40.288 2.132 0.798 0.547 0.902 0.706 CA 1.558 52 residues pruned to eliminate duplicates Z: 36 23.152 1.919 0.712 0.520 0.914 0.657 CA 1.278 36 residues pruned to eliminate duplicates Z: 8 8.162 1.733 0.586 0.640 1.000 0.857 CB 0.985 Z: 38 25.780 2.018 0.736 0.550 0.811 0.622 CA 1.420 38 residues pruned to eliminate duplicates Z: 78 44.378 2.127 0.726 0.485 0.961 0.597 CA 1.456 78 residues pruned to eliminate duplicates Z: 7 2.695 1.507 -0.042 0.522 0.833 0.833 C 0.894 Z: 9 10.161 1.854 0.768 0.588 0.875 0.625 CA 1.151 9 residues pruned to eliminate duplicates Z: 10 7.457 1.840 0.427 0.435 0.889 0.444 CA 1.139 10 residues pruned to eliminate duplicates Z: 8 11.008 1.941 0.052 0.827 1.000 0.857 CB 1.535 10 residues pruned to eliminate duplicates Z: 6 2.728 1.457 -0.136 0.737 0.800 0.800 N 0.979 Z: 8 4.102 1.844 0.136 0.574 0.571 0.571 CB 1.207 8 residues pruned to eliminate duplicates Z: 6 4.426 1.751 0.512 0.479 0.800 0.800 CB 0.955 Z: 8 7.104 1.928 0.028 0.645 0.857 0.714 CB 1.380 8 residues pruned to eliminate duplicates Z: 16 7.070 1.801 0.505 0.466 0.867 0.533 CB 0.805 16 residues pruned to eliminate duplicates Z: 8 5.476 1.644 0.630 0.520 0.571 0.429 CA 1.325 8 residues pruned to eliminate duplicates Z: 8 2.033 1.566 -0.055 0.309 0.714 0.429 CA 0.898 Z: 25 13.882 1.905 0.520 0.420 0.792 0.583 CB 1.343 25 residues pruned to eliminate duplicates Z: 53 26.936 1.966 0.618 0.517 0.885 0.712 CA 1.305 53 residues pruned to eliminate duplicates Z: 23 17.501 1.918 0.697 0.455 0.864 0.545 CB 1.390 23 residues pruned to eliminate duplicates Z: 36 27.689 2.000 0.781 0.540 0.943 0.771 CA 1.340 36 residues pruned to eliminate duplicates Z: 10 9.590 1.807 0.729 0.562 0.778 0.556 CA 1.239 10 residues pruned to eliminate duplicates 7 1.549 1.407 0.161 0.245 0.667 0.500 CB 0.779 ? Z: 8 8.717 1.941 -0.224 0.836 1.000 0.714 CB 1.638 8 residues pruned to eliminate duplicates Z: 7 19.311 2.017 0.941 0.802 1.000 0.833 CA 1.546 7 residues pruned to eliminate duplicates Z: 7 3.620 1.250 0.206 0.582 1.000 0.500 C 0.906 Z: 6 2.077 1.706 -0.373 0.506 0.800 0.600 N 1.079 Z: 6 7.052 1.833 0.460 0.830 1.000 0.800 CA 0.886 6 residues pruned to eliminate duplicates Z: 11 6.753 1.844 0.367 0.366 0.800 0.500 CA 1.223 11 residues pruned to eliminate duplicates Z: 22 13.719 1.721 0.652 0.488 0.905 0.714 CA 1.178 22 residues pruned to eliminate duplicates Z: 6 2.466 1.568 0.353 0.297 0.600 0.400 CB 1.087 Z: 17 11.889 1.791 0.489 0.564 0.875 0.625 CA 1.197 17 residues pruned to eliminate duplicates Z: 56 33.735 2.068 0.682 0.475 0.891 0.582 CB 1.506 56 residues pruned to eliminate duplicates Z: 6 3.972 1.462 0.117 0.819 1.000 1.000 N 0.825 Z: 13 6.779 1.848 0.241 0.402 0.750 0.417 CB 1.261 13 residues pruned to eliminate duplicates Z: 63 40.402 2.081 0.769 0.521 0.903 0.661 CA 1.511 63 residues pruned to eliminate duplicates Z: 16 6.538 1.597 0.986 0.350 0.800 0.467 CB 0.783 16 residues pruned to eliminate duplicates Z: 9 8.525 1.797 0.536 0.575 0.875 0.500 CB 1.162 9 residues pruned to eliminate duplicates Z: 10 4.624 1.704 0.181 0.324 0.889 0.556 CB 1.046 10 residues pruned to eliminate duplicates Z: 6 4.466 1.443 0.177 0.601 1.000 0.800 CB 1.069 Z: 20 21.069 2.064 0.803 0.603 0.842 0.684 CB 1.398 20 residues pruned to eliminate duplicates Z: 7 8.818 1.741 0.296 0.555 1.000 0.500 N 1.512 7 residues pruned to eliminate duplicates Z: 7 4.004 1.611 0.033 0.685 0.833 0.833 CB 0.995 6 residues pruned to eliminate duplicates Z: 27 19.936 1.911 0.779 0.459 0.962 0.577 CA 1.247 27 residues pruned to eliminate duplicates Z: 25 26.478 1.975 0.894 0.580 1.000 0.792 CA 1.338 25 residues pruned to eliminate duplicates Z: 6 2.853 1.495 0.260 0.249 1.000 0.400 CB 0.904 6 1.110 1.372 0.344 0.332 0.400 0.400 CB 0.809 ? Z: 10 10.247 1.635 1.060 0.539 0.889 0.556 CA 1.098 10 residues pruned to eliminate duplicates Z: 7 2.947 1.518 0.155 0.408 1.000 0.500 CB 0.755 Z: 8 9.758 1.725 0.917 0.665 0.857 0.714 CB 1.117 Z: 37 26.084 2.007 0.680 0.496 0.889 0.556 CB 1.456 37 residues pruned to eliminate duplicates Z: 6 4.519 1.825 0.298 0.507 0.800 0.800 CB 1.058 6 residues pruned to eliminate duplicates Z: 7 8.032 1.800 0.497 0.779 0.833 0.333 CB 1.142 6 residues pruned to eliminate duplicates Z: 30 12.168 1.777 0.429 0.396 0.862 0.414 CB 1.152 Z: 12 9.825 1.779 0.796 0.395 0.727 0.455 CB 1.425 12 residues pruned to eliminate duplicates Z: 33 17.147 1.989 0.525 0.417 0.938 0.438 CB 1.162 33 residues pruned to eliminate duplicates Z: 38 19.525 1.896 0.657 0.471 0.865 0.541 CB 1.217 38 residues pruned to eliminate duplicates Z: 6 4.282 1.414 0.166 0.638 1.000 0.600 CA 1.021 Z: 23 19.696 1.914 0.775 0.492 0.955 0.636 CB 1.305 30 residues pruned to eliminate duplicates Z: 40 23.620 1.904 0.626 0.429 0.923 0.564 CB 1.424 40 residues pruned to eliminate duplicates Z: 15 13.242 1.815 0.717 0.671 0.929 0.500 CB 1.045 15 residues pruned to eliminate duplicates Z: 7 5.826 1.818 0.933 0.711 0.833 0.833 CB 0.671 7 residues pruned to eliminate duplicates Z: 9 7.996 1.901 0.585 0.521 0.750 0.625 CA 1.226 9 residues pruned to eliminate duplicates Z: 18 12.280 1.894 0.468 0.383 0.882 0.471 CB 1.376 18 residues pruned to eliminate duplicates Z: 7 3.877 1.814 -0.143 0.428 0.833 0.333 CB 1.317 Z: 14 10.608 1.934 0.508 0.396 0.846 0.462 CA 1.330 14 residues pruned to eliminate duplicates Z: 8 12.497 1.652 0.971 0.762 1.000 1.000 N 1.149 Z: 13 5.458 1.742 0.038 0.463 0.750 0.500 CB 1.206 Z: 16 10.316 1.781 0.573 0.400 0.867 0.533 CA 1.219 16 residues pruned to eliminate duplicates Z: 12 8.584 1.906 0.358 0.417 0.727 0.545 CB 1.499 12 residues pruned to eliminate duplicates Z: 14 14.056 1.909 0.725 0.491 1.000 0.769 CB 1.195 14 residues pruned to eliminate duplicates Z: 6 3.667 1.705 -0.083 0.584 1.000 0.400 CB 0.967 6 residues pruned to eliminate duplicates Z: 17 7.566 1.754 0.449 0.463 0.812 0.562 CB 0.951 16 residues pruned to eliminate duplicates Z: 10 5.247 1.600 0.210 0.450 0.889 0.556 CB 1.070 10 residues pruned to eliminate duplicates Z: 57 43.410 2.167 0.784 0.547 0.946 0.607 CA 1.514 57 residues pruned to eliminate duplicates Z: 14 11.282 1.966 0.682 0.458 0.769 0.538 CB 1.283 14 residues pruned to eliminate duplicates Z: 12 4.921 1.419 0.786 0.408 0.818 0.455 CB 0.788 Z: 114 49.582 2.109 0.701 0.478 0.903 0.593 CA 1.473 114 residues pruned to eliminate duplicates Z: 7 5.648 1.456 0.525 0.732 0.667 0.333 CA 1.265 7 residues pruned to eliminate duplicates Z: 9 4.109 1.705 -0.242 0.625 0.875 0.750 CB 1.142 Z: 16 8.892 1.965 0.644 0.392 0.733 0.533 CB 1.086 16 residues pruned to eliminate duplicates Z: 20 19.512 2.060 0.630 0.535 0.895 0.632 CA 1.440 20 residues pruned to eliminate duplicates Z: 38 21.614 2.002 0.567 0.406 0.838 0.459 CB 1.492 38 residues pruned to eliminate duplicates Z: 18 13.205 1.983 0.522 0.416 0.824 0.588 CA 1.407 18 residues pruned to eliminate duplicates Z: 6 5.986 1.476 0.397 0.719 1.000 0.600 O 1.065 Z: 16 11.170 1.843 0.616 0.459 0.867 0.467 CA 1.164 16 residues pruned to eliminate duplicates Z: 52 29.334 1.917 0.678 0.481 0.941 0.686 CA 1.383 52 residues pruned to eliminate duplicates 6 1.856 1.350 0.205 0.405 0.600 0.200 N 0.940 ? Z: 8 6.570 1.718 0.326 0.679 0.857 0.571 C 1.078 8 residues pruned to eliminate duplicates Z: 6 9.836 2.058 0.857 0.496 0.800 0.600 CA 1.446 6 residues pruned to eliminate duplicates Z: 15 8.064 1.591 0.541 0.390 0.857 0.286 N 1.153 15 residues pruned to eliminate duplicates Z: 28 18.526 1.986 0.607 0.413 0.963 0.630 CA 1.270 28 residues pruned to eliminate duplicates Z: 8 2.699 1.456 0.003 0.415 0.714 0.429 CB 1.069 Z: 10 15.490 2.025 0.722 0.739 0.889 0.889 CB 1.345 10 residues pruned to eliminate duplicates Z: 10 3.872 1.550 0.375 0.248 0.889 0.444 CA 0.910 10 residues pruned to eliminate duplicates Z: 42 15.974 1.945 0.476 0.284 0.805 0.439 CB 1.378 42 residues pruned to eliminate duplicates Z: 6 3.784 1.685 -0.191 0.738 0.800 0.600 O 1.254 Z: 13 10.230 1.879 0.787 0.514 0.750 0.583 CB 1.157 12 residues pruned to eliminate duplicates Z: 28 17.255 1.857 0.651 0.456 0.963 0.556 CA 1.176 28 residues pruned to eliminate duplicates Z: 6 10.378 2.072 0.457 0.644 1.000 0.600 CA 1.344 14 residues pruned to eliminate duplicates Z: 15 10.542 1.749 0.616 0.489 0.857 0.571 CB 1.175 15 residues pruned to eliminate duplicates Z: 8 13.261 1.867 0.709 0.738 1.000 0.857 CA 1.269 8 residues pruned to eliminate duplicates Z: 9 4.595 1.709 0.163 0.352 0.750 0.500 O 1.279 Z: 9 3.747 1.385 0.386 0.489 0.750 0.500 N 0.930 Z: 11 5.889 1.732 0.371 0.370 0.800 0.500 CB 1.127 Z: 50 22.595 1.927 0.697 0.372 0.837 0.551 CB 1.352 50 residues pruned to eliminate duplicates Z: 21 13.841 1.814 0.599 0.507 0.900 0.750 CA 1.177 21 residues pruned to eliminate duplicates Z: 8 3.408 1.608 0.211 0.570 0.714 0.571 CA 0.866 9 residues pruned to eliminate duplicates Z: 6 3.899 1.547 0.284 0.483 1.000 0.600 C 0.892 6 residues pruned to eliminate duplicates Z: 6 5.126 1.826 0.095 0.475 0.800 0.600 CB 1.469 6 residues pruned to eliminate duplicates Z: 21 21.467 1.996 0.854 0.565 0.900 0.550 CB 1.353 21 residues pruned to eliminate duplicates Z: 17 12.184 1.805 0.790 0.460 0.875 0.562 CA 1.122 17 residues pruned to eliminate duplicates Z: 12 6.546 1.522 0.298 0.414 1.000 0.364 CB 1.092 11 residues pruned to eliminate duplicates Z: 22 14.032 1.756 0.611 0.488 0.905 0.619 CA 1.211 22 residues pruned to eliminate duplicates Z: 6 3.115 1.810 0.407 0.447 0.800 0.600 CB 0.722 Z: 15 10.998 1.858 0.666 0.391 0.786 0.500 CB 1.356 22 residues pruned to eliminate duplicates Z: 10 10.709 1.775 1.317 0.536 0.778 0.556 CA 1.076 11 residues pruned to eliminate duplicates Z: 12 10.219 1.825 0.501 0.483 0.909 0.636 CB 1.258 12 residues pruned to eliminate duplicates Z: 38 27.103 1.974 0.775 0.583 0.892 0.622 CA 1.317 38 residues pruned to eliminate duplicates Z: 7 5.598 1.585 0.338 0.552 0.833 0.500 C 1.230 9 residues pruned to eliminate duplicates Z: 14 15.020 2.010 1.026 0.402 0.923 0.462 CB 1.228 20 residues pruned to eliminate duplicates Z: 9 3.242 1.546 0.254 0.461 0.625 0.500 CB 0.984 9 residues pruned to eliminate duplicates Z: 7 5.839 1.849 0.459 0.229 1.000 0.333 CB 1.213 7 residues pruned to eliminate duplicates 6 1.786 1.477 0.356 0.199 0.600 0.200 CB 0.951 ? Z: 8 5.114 1.688 -0.047 0.668 0.857 0.286 CB 1.201 Z: 11 10.646 1.640 0.953 0.498 0.800 0.600 CB 1.317 11 residues pruned to eliminate duplicates Z: 19 15.254 1.961 0.468 0.478 0.889 0.611 CA 1.437 19 residues pruned to eliminate duplicates Z: 7 10.680 1.933 0.068 0.798 1.000 0.667 C 1.627 8 residues pruned to eliminate duplicates Z: 8 3.642 1.625 -0.130 0.500 0.857 0.571 N 1.136 Z: 6 3.664 1.704 0.218 0.357 0.800 0.400 C 1.151 5 residues pruned to eliminate duplicates Z: 28 18.054 1.933 0.750 0.467 0.778 0.667 CA 1.366 28 residues pruned to eliminate duplicates Z: 8 7.064 1.711 1.021 0.739 0.857 0.857 CB 0.727 5 residues pruned to eliminate duplicates Z: 43 25.960 2.003 0.784 0.378 0.881 0.500 CA 1.449 43 residues pruned to eliminate duplicates Z: 10 5.106 1.800 0.029 0.436 0.778 0.333 CB 1.263 10 residues pruned to eliminate duplicates Z: 11 3.304 1.475 0.138 0.415 0.800 0.600 CB 0.850 Z: 7 3.851 1.555 0.080 0.494 0.833 0.500 CB 1.131 Z: 7 12.311 1.857 0.501 0.662 1.000 0.667 CA 1.551 7 residues pruned to eliminate duplicates 7 1.322 1.589 0.502 0.125 0.333 0.333 CB 1.087 ? Z: 8 3.464 1.792 0.043 0.488 0.571 0.429 O 1.241 6 residues pruned to eliminate duplicates Z: 9 9.513 1.834 1.113 0.496 0.750 0.750 CB 1.162 9 residues pruned to eliminate duplicates Z: 6 4.395 1.748 -0.123 0.860 0.800 0.600 CA 1.178 6 residues pruned to eliminate duplicates Z: 6 10.355 1.913 1.053 0.848 1.000 1.000 CB 0.874 7 residues pruned to eliminate duplicates Z: 39 26.328 1.962 0.650 0.518 0.947 0.684 CA 1.368 39 residues pruned to eliminate duplicates Z: 34 16.355 1.973 0.436 0.436 0.939 0.394 CB 1.143 34 residues pruned to eliminate duplicates Z: 81 40.382 1.967 0.736 0.479 0.938 0.650 CB 1.441 81 residues pruned to eliminate duplicates Z: 20 13.150 2.067 0.348 0.369 0.842 0.421 CA 1.480 20 residues pruned to eliminate duplicates Z: 8 8.526 1.924 0.600 0.465 1.000 0.429 CB 1.084 7 residues pruned to eliminate duplicates Z: 21 8.913 1.749 0.541 0.363 0.800 0.550 CB 1.071 21 residues pruned to eliminate duplicates Z: 7 2.963 1.397 0.129 0.439 1.000 0.667 CB 0.816 Z: 16 10.348 1.781 0.391 0.593 0.800 0.733 N 1.234 11 residues pruned to eliminate duplicates Z: 6 4.983 1.766 0.437 0.645 0.800 0.800 N 0.959 6 residues pruned to eliminate duplicates Z: 11 6.118 1.685 0.468 0.304 0.900 0.400 CB 1.081 11 residues pruned to eliminate duplicates Z: 25 20.674 1.989 0.824 0.527 0.833 0.708 CA 1.359 25 residues pruned to eliminate duplicates Z: 14 7.737 1.588 0.594 0.456 0.692 0.462 CB 1.281 14 residues pruned to eliminate duplicates Z: 10 4.962 1.471 0.370 0.286 0.889 0.444 CB 1.175 Z: 27 18.615 1.931 0.870 0.430 0.808 0.615 CA 1.346 27 residues pruned to eliminate duplicates Z: 36 28.128 2.065 0.748 0.560 0.857 0.629 CA 1.450 36 residues pruned to eliminate duplicates Z: 9 5.797 1.700 0.098 0.567 0.750 0.375 O 1.371 6 residues pruned to eliminate duplicates 6 1.274 1.675 0.558 0.620 0.800 0.800 CB 0.244 ? Z: 37 29.351 2.066 0.880 0.486 0.889 0.444 CA 1.436 37 residues pruned to eliminate duplicates Z: 14 14.829 1.957 0.653 0.609 0.846 0.538 CA 1.354 14 residues pruned to eliminate duplicates Z: 19 8.043 1.682 0.568 0.368 0.722 0.500 CB 1.147 19 residues pruned to eliminate duplicates 6 1.546 1.623 0.333 0.407 0.600 0.400 CB 0.587 ? Z: 6 5.211 1.587 0.405 0.458 0.800 0.600 C 1.364 Z: 15 7.758 1.787 0.349 0.453 0.857 0.571 CA 1.053 15 residues pruned to eliminate duplicates Z: 7 5.391 1.444 0.705 0.690 0.833 0.833 N 0.902 Z: 13 7.538 1.653 0.665 0.435 0.750 0.583 CB 1.127 Z: 6 6.253 1.681 0.924 0.492 0.800 0.400 CA 1.089 6 residues pruned to eliminate duplicates Z: 36 26.523 2.060 0.655 0.548 0.857 0.543 CB 1.464 36 residues pruned to eliminate duplicates Z: 6 2.450 1.506 0.250 0.426 0.800 0.600 CB 0.785 Z: 6 2.793 1.107 0.840 0.503 0.800 0.400 CB 0.764 Z: 14 7.392 1.832 0.697 0.409 0.692 0.462 CB 1.048 9 residues pruned to eliminate duplicates Z: 15 5.736 1.517 0.579 0.434 0.786 0.571 CB 0.872 22 residues pruned to eliminate duplicates Z: 7 5.278 1.588 0.362 0.747 0.833 0.667 CA 0.959 7 residues pruned to eliminate duplicates Z: 15 11.526 1.824 0.543 0.506 1.000 0.571 CA 1.088 15 residues pruned to eliminate duplicates Z: 7 8.898 1.719 0.621 0.679 0.833 0.667 N 1.327 Z: 10 8.422 1.569 1.001 0.570 0.778 0.667 N 1.075 10 residues pruned to eliminate duplicates Z: 10 7.889 1.791 0.429 0.468 0.778 0.667 CA 1.364 10 residues pruned to eliminate duplicates Z: 8 4.593 1.418 0.736 0.324 0.857 0.571 N 0.999 Z: 7 3.024 1.492 0.020 0.526 0.833 0.500 CB 0.949 Z: 6 4.747 1.432 0.308 0.644 1.000 0.800 N 0.991 6 residues pruned to eliminate duplicates Z: 16 13.827 2.028 0.665 0.568 0.867 0.600 CA 1.142 16 residues pruned to eliminate duplicates Z: 24 8.015 1.626 0.494 0.326 0.913 0.565 CB 0.912 23 residues pruned to eliminate duplicates Z: 6 2.769 1.361 0.144 0.478 0.800 0.600 CA 1.016 Z: 8 6.212 1.775 0.066 0.529 0.857 0.571 CA 1.406 Z: 13 11.862 2.036 0.452 0.667 0.917 0.417 CA 1.083 13 residues pruned to eliminate duplicates Z: 51 37.381 2.119 0.683 0.531 0.940 0.620 CB 1.529 51 residues pruned to eliminate duplicates Z: 9 5.653 1.605 0.297 0.456 1.000 0.375 CB 1.004 9 residues pruned to eliminate duplicates Z: 7 3.449 1.517 0.169 0.537 0.833 0.833 C 0.919 7 residues pruned to eliminate duplicates 6 1.193 1.011 0.862 0.481 0.800 0.800 CA 0.361 ? Z: 18 18.142 2.030 0.754 0.511 0.824 0.588 CB 1.484 18 residues pruned to eliminate duplicates Z: 6 4.402 1.475 0.870 0.844 0.800 0.800 CA 0.664 6 residues pruned to eliminate duplicates Z: 18 9.342 1.719 0.482 0.426 0.824 0.706 CB 1.166 18 residues pruned to eliminate duplicates Z: 23 14.297 1.779 0.690 0.479 0.864 0.500 CA 1.199 19 residues pruned to eliminate duplicates Z: 8 5.930 1.753 0.111 0.551 0.857 0.571 O 1.277 Z: 15 17.600 1.904 0.721 0.577 0.857 0.500 CA 1.555 15 residues pruned to eliminate duplicates Z: 13 8.090 1.716 0.592 0.319 1.000 0.583 N 1.043 Z: 12 2.776 1.532 0.281 0.285 0.727 0.545 CB 0.746 7 residues pruned to eliminate duplicates Z: 36 20.711 1.988 0.480 0.463 0.914 0.571 CB 1.352 36 residues pruned to eliminate duplicates Z: 18 4.471 1.707 0.218 0.288 0.706 0.588 CB 0.938 18 residues pruned to eliminate duplicates Z: 13 9.763 1.599 0.850 0.597 0.833 0.583 N 1.042 Z: 10 11.688 1.825 0.674 0.459 0.889 0.556 N 1.495 10 residues pruned to eliminate duplicates Z: 11 11.413 1.728 0.525 0.554 1.000 0.700 CA 1.300 11 residues pruned to eliminate duplicates Z: 7 2.389 1.329 0.249 0.335 0.833 0.500 CB 0.845 Z: 14 13.584 1.949 0.933 0.537 0.769 0.538 CB 1.253 14 residues pruned to eliminate duplicates Z: 7 6.540 1.862 0.114 0.643 1.000 0.667 CB 1.126 7 residues pruned to eliminate duplicates Z: 21 10.847 1.767 0.595 0.366 0.700 0.450 CB 1.420 21 residues pruned to eliminate duplicates Z: 11 4.774 1.569 0.458 0.220 0.800 0.200 CB 1.146 11 residues pruned to eliminate duplicates Z: 7 4.103 1.548 0.570 0.505 0.833 0.333 CB 0.823 6 residues pruned to eliminate duplicates Z: 41 20.337 1.841 0.635 0.450 0.850 0.500 CB 1.324 41 residues pruned to eliminate duplicates Z: 11 4.578 1.548 0.085 0.507 0.900 0.600 CB 0.952 11 residues pruned to eliminate duplicates Z: 39 19.996 1.940 0.650 0.371 0.842 0.447 CA 1.382 39 residues pruned to eliminate duplicates Z: 27 12.017 1.906 0.440 0.369 0.769 0.385 CA 1.285 27 residues pruned to eliminate duplicates Z: 11 7.562 1.585 0.156 0.467 1.000 0.500 CB 1.350 11 residues pruned to eliminate duplicates Z: 9 3.345 1.518 0.698 0.367 0.625 0.500 CA 0.847 Z: 11 6.648 1.606 0.121 0.651 0.900 0.600 CB 1.127 9 residues pruned to eliminate duplicates Z: 16 8.288 1.597 0.499 0.539 0.867 0.667 CB 0.993 13 residues pruned to eliminate duplicates Z: 29 28.735 2.005 0.855 0.604 0.893 0.679 CB 1.482 29 residues pruned to eliminate duplicates Z: 33 17.956 1.922 0.480 0.522 0.875 0.438 CA 1.248 36 residues pruned to eliminate duplicates Z: 8 11.803 1.788 0.740 0.682 0.857 0.857 CB 1.415 8 residues pruned to eliminate duplicates Z: 6 3.323 1.520 0.644 0.338 0.600 0.400 CB 1.183 6 residues pruned to eliminate duplicates Z: 11 5.757 1.654 0.139 0.561 0.900 0.800 CB 1.012 14 residues pruned to eliminate duplicates Z: 9 4.389 1.555 0.360 0.340 0.750 0.500 CB 1.164 6 residues pruned to eliminate duplicates Z: 7 3.469 1.554 0.202 0.465 0.833 0.833 CB 0.942 Z: 6 5.662 1.670 0.453 0.615 0.800 0.800 CB 1.170 Z: 7 3.957 1.813 -0.153 0.278 1.000 0.333 CB 1.353 7 residues pruned to eliminate duplicates Z: 50 42.040 2.149 0.779 0.562 0.939 0.694 CB 1.576 50 residues pruned to eliminate duplicates Z: 13 6.382 1.542 0.678 0.368 0.917 0.583 CB 0.895 13 residues pruned to eliminate duplicates Z: 6 2.444 1.408 0.202 0.373 0.800 0.400 N 0.926 Z: 20 15.031 1.893 0.652 0.478 0.842 0.368 CB 1.339 20 residues pruned to eliminate duplicates Z: 17 10.853 1.940 0.503 0.414 0.812 0.438 CA 1.253 17 residues pruned to eliminate duplicates Z: 15 7.984 1.744 0.544 0.292 0.786 0.500 CB 1.274 15 residues pruned to eliminate duplicates Z: 7 5.387 1.754 0.668 0.508 0.833 0.833 CA 0.895 7 residues pruned to eliminate duplicates Z: 6 2.767 1.618 0.180 0.256 1.000 0.600 CB 0.857 Z: 17 12.089 1.872 0.705 0.424 0.750 0.625 CA 1.366 17 residues pruned to eliminate duplicates Z: 16 9.372 1.915 0.374 0.494 0.867 0.667 CB 1.068 16 residues pruned to eliminate duplicates 6 1.525 1.189 0.450 0.294 0.800 0.600 N 0.623 ? Z: 30 14.767 1.824 0.347 0.400 0.897 0.379 CB 1.383 30 residues pruned to eliminate duplicates Z: 21 14.396 1.852 0.619 0.601 0.850 0.750 CB 1.147 21 residues pruned to eliminate duplicates Z: 6 6.520 1.498 0.617 0.777 1.000 1.000 CA 0.943 Z: 14 12.577 1.888 0.481 0.634 0.923 0.769 CA 1.192 14 residues pruned to eliminate duplicates Z: 40 29.960 2.056 0.746 0.517 0.923 0.564 CA 1.424 40 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 11 9.989 2.010 0.901 0.543 0.700 0.600 CB 1.132 15 residues pruned to eliminate duplicates Z: 6 3.502 1.503 0.499 0.389 1.000 0.600 CB 0.782 6 residues pruned to eliminate duplicates Z: 9 9.673 2.042 0.909 0.510 0.750 0.625 CB 1.158 9 residues pruned to eliminate duplicates Z: 16 9.370 1.829 0.810 0.321 0.800 0.600 CB 1.113 13 residues pruned to eliminate duplicates Z: 8 12.396 1.704 0.844 0.877 1.000 0.429 CB 1.083 9 residues pruned to eliminate duplicates Z: 8 12.025 1.716 0.726 0.896 1.000 0.857 CB 1.099 8 residues pruned to eliminate duplicates Z: 19 7.880 1.824 0.544 0.374 0.722 0.611 CB 1.046 19 residues pruned to eliminate duplicates Z: 16 9.045 1.848 0.594 0.352 0.800 0.533 CB 1.164 16 residues pruned to eliminate duplicates Z: 14 7.631 1.890 0.572 0.357 0.769 0.462 CB 1.081 14 residues pruned to eliminate duplicates Z: 17 11.909 1.835 0.621 0.412 0.938 0.688 CB 1.170 17 residues pruned to eliminate duplicates Z: 18 11.708 1.803 0.814 0.367 0.765 0.588 CB 1.310 18 residues pruned to eliminate duplicates Z: 15 10.611 1.860 0.620 0.449 0.857 0.571 CB 1.157 15 residues pruned to eliminate duplicates Z: 18 10.934 1.825 0.665 0.404 0.824 0.588 CB 1.173 18 residues pruned to eliminate duplicates Z: 16 12.985 1.818 0.472 0.480 1.000 0.667 CB 1.278 17 residues pruned to eliminate duplicates Z: 6 3.471 1.585 0.281 0.430 0.800 0.400 CA 1.028 6 residues pruned to eliminate duplicates Z: 20 13.186 1.804 0.521 0.482 0.895 0.526 CB 1.254 20 residues pruned to eliminate duplicates Z: 8 7.194 1.351 0.743 0.473 1.000 1.000 CB 1.186 8 residues pruned to eliminate duplicates Z: 26 22.121 2.003 0.628 0.551 0.960 0.680 CB 1.345 26 residues pruned to eliminate duplicates Z: 28 25.393 2.063 0.851 0.527 0.889 0.593 CB 1.402 37 residues pruned to eliminate duplicates Z: 24 27.036 2.109 0.905 0.557 0.913 0.609 CA 1.454 24 residues pruned to eliminate duplicates Z: 38 22.599 2.002 0.675 0.467 0.811 0.541 CA 1.413 38 residues pruned to eliminate duplicates Z: 26 22.285 2.048 0.940 0.577 0.800 0.640 CA 1.303 26 residues pruned to eliminate duplicates Z: 48 28.710 1.983 0.731 0.554 0.830 0.681 CB 1.395 46 residues pruned to eliminate duplicates Z: 6 8.290 1.779 0.859 0.354 1.000 0.400 CA 1.313 6 residues pruned to eliminate duplicates Z: 42 26.507 1.967 0.719 0.553 0.854 0.634 CA 1.362 42 residues pruned to eliminate duplicates Z: 45 31.573 2.049 0.782 0.573 0.886 0.568 CA 1.370 48 residues pruned to eliminate duplicates Z: 6 5.090 1.368 1.174 0.435 1.000 0.800 CA 0.819 6 residues pruned to eliminate duplicates Z: 27 23.040 2.048 0.787 0.538 0.846 0.500 CA 1.405 27 residues pruned to eliminate duplicates Z: 15 13.122 2.002 0.437 0.523 0.929 0.429 CB 1.283 15 residues pruned to eliminate duplicates Z: 16 12.104 1.872 0.627 0.572 0.800 0.400 CA 1.197 16 residues pruned to eliminate duplicates Z: 40 27.959 1.974 0.831 0.572 0.872 0.718 CA 1.325 40 residues pruned to eliminate duplicates Z: 24 19.079 1.830 0.786 0.567 0.870 0.739 CB 1.311 24 residues pruned to eliminate duplicates Z: 8 9.079 1.992 0.583 0.513 0.857 0.714 CA 1.253 8 residues pruned to eliminate duplicates Z: 9 9.211 1.936 0.573 0.460 0.875 0.625 CA 1.273 9 residues pruned to eliminate duplicates Z: 18 21.892 2.057 0.646 0.609 0.941 0.588 CA 1.503 18 residues pruned to eliminate duplicates Z: 38 29.379 2.048 0.712 0.575 0.865 0.649 CA 1.482 38 residues pruned to eliminate duplicates Z: 34 22.400 1.937 0.583 0.542 0.879 0.576 CA 1.388 34 residues pruned to eliminate duplicates Z: 20 11.385 1.924 0.382 0.496 0.737 0.579 CA 1.338 20 residues pruned to eliminate duplicates Z: 23 14.412 1.877 0.413 0.427 0.955 0.636 CA 1.309 23 residues pruned to eliminate duplicates Z: 10 12.085 1.973 0.390 0.641 0.889 0.667 CA 1.449 10 residues pruned to eliminate duplicates Z: 21 14.662 1.886 0.423 0.557 0.850 0.700 CA 1.360 21 residues pruned to eliminate duplicates Z: 50 28.948 1.975 0.765 0.503 0.898 0.592 CA 1.317 50 residues pruned to eliminate duplicates Z: 20 13.999 1.894 0.428 0.510 0.895 0.368 CA 1.314 20 residues pruned to eliminate duplicates Z: 21 17.027 1.925 0.609 0.600 0.850 0.700 CA 1.315 20 residues pruned to eliminate duplicates Z: 8 3.859 1.578 0.191 0.556 0.857 0.429 CA 0.858 8 residues pruned to eliminate duplicates Z: 26 23.818 1.970 0.685 0.607 0.880 0.720 CA 1.473 26 residues pruned to eliminate duplicates Z: 26 24.969 1.975 0.819 0.579 0.920 0.680 CA 1.401 26 residues pruned to eliminate duplicates Z: 12 8.258 1.916 0.488 0.457 0.818 0.545 CA 1.115 12 residues pruned to eliminate duplicates Z: 11 9.315 1.955 0.597 0.447 0.900 0.500 CA 1.107 11 residues pruned to eliminate duplicates Z: 19 16.714 1.901 0.876 0.563 0.833 0.722 CA 1.248 19 residues pruned to eliminate duplicates Z: 23 21.038 1.860 0.683 0.586 0.909 0.773 CA 1.451 23 residues pruned to eliminate duplicates Z: 21 18.898 1.899 0.652 0.528 1.000 0.600 CA 1.310 21 residues pruned to eliminate duplicates Z: 46 20.441 1.999 0.474 0.341 0.889 0.444 CB 1.384 46 residues pruned to eliminate duplicates Z: 6 4.173 1.634 0.635 0.249 1.000 0.200 CA 0.933 6 residues pruned to eliminate duplicates Z: 61 21.822 1.983 0.459 0.350 0.817 0.533 CA 1.403 69 residues pruned to eliminate duplicates Z: 57 26.448 1.999 0.596 0.401 0.911 0.571 CA 1.350 66 residues pruned to eliminate duplicates Z: 6 5.362 1.592 1.011 0.317 0.800 0.800 C 1.146 6 residues pruned to eliminate duplicates Z: 37 21.526 2.032 0.551 0.392 0.917 0.556 CB 1.393 37 residues pruned to eliminate duplicates Z: 20 17.753 2.120 0.588 0.443 0.842 0.526 CB 1.523 20 residues pruned to eliminate duplicates Z: 18 18.590 2.127 0.672 0.433 0.882 0.471 CB 1.540 18 residues pruned to eliminate duplicates Z: 31 14.709 1.980 0.516 0.441 0.900 0.500 CB 1.057 31 residues pruned to eliminate duplicates Z: 58 20.780 1.981 0.569 0.332 0.807 0.491 CB 1.319 79 residues pruned to eliminate duplicates Z: 6 3.541 1.734 0.209 0.210 0.800 0.200 CA 1.329 6 residues pruned to eliminate duplicates Z: 27 16.434 2.086 0.531 0.363 0.885 0.423 CB 1.323 27 residues pruned to eliminate duplicates Z: 39 19.577 2.038 0.553 0.339 0.895 0.368 CB 1.337 39 residues pruned to eliminate duplicates Z: 37 22.877 2.040 0.576 0.420 0.944 0.528 CB 1.364 37 residues pruned to eliminate duplicates Z: 27 13.920 2.050 0.454 0.332 0.846 0.423 CB 1.300 27 residues pruned to eliminate duplicates Z: 18 10.678 1.906 0.529 0.363 0.824 0.471 CB 1.250 18 residues pruned to eliminate duplicates Z: 6 5.170 1.766 0.420 0.411 0.800 0.400 CB 1.264 6 residues pruned to eliminate duplicates Z: 17 13.249 1.948 0.571 0.399 0.938 0.500 CB 1.284 17 residues pruned to eliminate duplicates Z: 38 23.437 2.037 0.703 0.441 0.892 0.568 CB 1.324 38 residues pruned to eliminate duplicates Z: 23 12.001 1.906 0.521 0.329 0.909 0.409 CB 1.171 23 residues pruned to eliminate duplicates Z: 18 11.380 1.905 0.523 0.401 0.882 0.588 CB 1.196 18 residues pruned to eliminate duplicates Z: 18 14.305 1.852 0.639 0.376 1.000 0.529 CA 1.306 18 residues pruned to eliminate duplicates Z: 18 11.692 1.850 0.667 0.375 1.000 0.412 CB 1.051 18 residues pruned to eliminate duplicates Z: 18 12.949 1.909 0.830 0.291 0.941 0.412 CB 1.208 18 residues pruned to eliminate duplicates Z: 17 13.283 1.960 0.591 0.384 0.938 0.375 CB 1.285 17 residues pruned to eliminate duplicates Z: 16 16.261 2.011 0.702 0.409 0.933 0.400 CB 1.446 16 residues pruned to eliminate duplicates Z: 16 15.128 1.999 0.541 0.388 1.000 0.467 CB 1.429 16 residues pruned to eliminate duplicates Z: 21 11.966 1.869 0.690 0.320 0.900 0.400 CB 1.148 21 residues pruned to eliminate duplicates Z: 18 10.026 1.896 0.422 0.366 0.824 0.471 CB 1.265 18 residues pruned to eliminate duplicates Z: 18 11.078 1.825 0.553 0.400 0.824 0.471 CB 1.279 18 residues pruned to eliminate duplicates Z: 24 20.728 2.052 0.753 0.435 0.870 0.435 CA 1.478 24 residues pruned to eliminate duplicates Z: 8 9.560 2.093 0.680 0.402 0.857 0.429 CA 1.329 8 residues pruned to eliminate duplicates Z: 11 14.417 1.887 0.532 0.482 1.000 0.800 CA 1.605 11 residues pruned to eliminate duplicates Z: 10 9.951 2.004 0.249 0.467 0.889 0.444 CA 1.541 Z: 6 2.778 1.502 0.295 0.209 1.000 0.600 CB 0.902 6 residues pruned to eliminate duplicates Z: 10 15.149 2.150 0.502 0.515 1.000 0.667 CA 1.540 20 residues pruned to eliminate duplicates Z: 24 14.548 2.032 0.446 0.364 0.870 0.478 CB 1.374 24 residues pruned to eliminate duplicates Z: 9 11.351 1.931 0.867 0.397 1.000 0.375 CA 1.241 Z: 6 3.729 1.400 0.786 0.441 1.000 0.600 CA 0.708 Z: 6 2.685 1.558 0.112 0.160 1.000 0.600 CA 1.051 4 residues pruned to eliminate duplicates Z: 6 6.826 1.545 1.119 0.407 1.000 0.400 CA 1.028 6 residues pruned to eliminate duplicates Z: 25 16.154 1.869 0.792 0.547 0.792 0.542 CB 1.188 25 residues pruned to eliminate duplicates Z: 18 12.636 1.800 0.845 0.526 0.824 0.588 CB 1.092 18 residues pruned to eliminate duplicates Z: 9 2.690 1.381 0.346 0.333 0.875 0.500 CB 0.702 9 residues pruned to eliminate duplicates Z: 20 13.115 1.775 0.615 0.496 0.895 0.526 CB 1.178 20 residues pruned to eliminate duplicates Z: 12 4.825 1.627 -0.002 0.495 0.909 0.364 CB 0.990 12 residues pruned to eliminate duplicates Z: 75 39.142 2.070 0.721 0.477 0.892 0.581 CA 1.466 75 residues pruned to eliminate duplicates Z: 43 24.914 2.057 0.694 0.473 0.810 0.524 CA 1.401 50 residues pruned to eliminate duplicates Z: 12 9.652 1.858 0.384 0.440 0.909 0.545 CB 1.325 12 residues pruned to eliminate duplicates Z: 75 42.055 2.094 0.689 0.480 0.919 0.622 CA 1.535 82 residues pruned to eliminate duplicates Z: 114 48.227 2.128 0.645 0.460 0.903 0.513 CA 1.496 114 residues pruned to eliminate duplicates Z: 9 6.076 1.985 0.310 0.750 0.750 0.625 CB 0.881 9 residues pruned to eliminate duplicates Z: 56 31.680 2.043 0.672 0.459 0.891 0.582 CA 1.464 56 residues pruned to eliminate duplicates Z: 15 9.423 1.850 0.336 0.532 0.857 0.786 CA 1.152 15 residues pruned to eliminate duplicates Z: 61 23.732 1.889 0.565 0.435 0.867 0.617 CB 1.280 69 residues pruned to eliminate duplicates Z: 108 51.391 2.139 0.764 0.482 0.907 0.636 CA 1.479 108 residues pruned to eliminate duplicates Z: 66 41.126 2.125 0.761 0.498 0.892 0.677 CA 1.530 66 residues pruned to eliminate duplicates Z: 72 38.857 2.099 0.751 0.479 0.873 0.648 CA 1.468 72 residues pruned to eliminate duplicates Z: 40 27.018 2.036 0.812 0.471 0.872 0.513 CB 1.384 40 residues pruned to eliminate duplicates Z: 62 41.716 2.147 0.812 0.542 0.885 0.623 CA 1.489 62 residues pruned to eliminate duplicates Z: 57 39.919 2.177 0.666 0.502 0.929 0.518 CA 1.580 57 residues pruned to eliminate duplicates Z: 28 23.923 2.131 0.642 0.478 0.926 0.481 CA 1.454 28 residues pruned to eliminate duplicates Z: 65 43.117 2.122 0.728 0.510 0.953 0.562 CA 1.527 65 residues pruned to eliminate duplicates Z: 60 40.654 2.129 0.791 0.533 0.915 0.610 CA 1.468 60 residues pruned to eliminate duplicates Z: 29 16.727 2.007 0.681 0.448 0.857 0.429 CA 1.153 29 residues pruned to eliminate duplicates Z: 22 26.016 2.097 0.875 0.537 0.905 0.619 CB 1.540 22 residues pruned to eliminate duplicates Z: 56 39.963 2.153 0.746 0.505 0.909 0.582 CA 1.569 56 residues pruned to eliminate duplicates Z: 100 51.282 2.146 0.767 0.486 0.919 0.586 CA 1.500 100 residues pruned to eliminate duplicates Z: 92 49.909 2.100 0.807 0.486 0.934 0.626 CB 1.497 92 residues pruned to eliminate duplicates Z: 56 42.940 2.173 0.779 0.518 0.927 0.655 CA 1.587 56 residues pruned to eliminate duplicates Z: 13 9.709 2.001 0.329 0.320 0.833 0.417 CB 1.543 13 residues pruned to eliminate duplicates Z: 93 49.734 2.125 0.754 0.502 0.924 0.598 CA 1.502 93 residues pruned to eliminate duplicates Z: 64 41.711 2.114 0.736 0.497 0.921 0.619 CB 1.561 64 residues pruned to eliminate duplicates Z: 83 43.121 2.110 0.783 0.462 0.902 0.598 CB 1.457 83 residues pruned to eliminate duplicates Z: 28 18.260 2.004 0.705 0.404 0.889 0.593 CA 1.279 28 residues pruned to eliminate duplicates Z: 37 27.653 2.098 0.755 0.475 0.917 0.417 CA 1.401 37 residues pruned to eliminate duplicates Z: 106 46.562 2.121 0.685 0.437 0.905 0.533 CA 1.499 106 residues pruned to eliminate duplicates Z: 66 42.695 2.132 0.740 0.515 0.923 0.662 CB 1.523 66 residues pruned to eliminate duplicates Z: 79 38.003 2.093 0.623 0.478 0.897 0.577 CA 1.444 79 residues pruned to eliminate duplicates Z: 39 28.136 2.059 0.767 0.483 0.895 0.526 CA 1.425 39 residues pruned to eliminate duplicates Z: 68 41.336 2.121 0.844 0.488 0.881 0.627 CB 1.483 68 residues pruned to eliminate duplicates Z: 70 44.656 2.154 0.763 0.490 0.928 0.580 CA 1.543 70 residues pruned to eliminate duplicates Z: 80 42.861 2.103 0.744 0.464 0.924 0.608 CB 1.476 80 residues pruned to eliminate duplicates Z: 82 45.013 2.083 0.785 0.478 0.938 0.605 CA 1.466 82 residues pruned to eliminate duplicates Z: 51 47.810 2.177 0.862 0.554 0.960 0.660 CB 1.649 51 residues pruned to eliminate duplicates Z: 104 50.026 2.161 0.714 0.470 0.913 0.583 CA 1.502 104 residues pruned to eliminate duplicates Z: 64 44.730 2.143 0.787 0.499 0.952 0.603 CA 1.547 64 residues pruned to eliminate duplicates Z: 69 39.617 2.110 0.728 0.498 0.897 0.544 CB 1.471 69 residues pruned to eliminate duplicates Z: 47 26.970 2.014 0.821 0.447 0.848 0.587 CB 1.350 47 residues pruned to eliminate duplicates Z: 107 50.836 2.125 0.779 0.467 0.896 0.613 CA 1.507 107 residues pruned to eliminate duplicates Z: 79 38.343 2.060 0.731 0.434 0.885 0.551 CB 1.474 79 residues pruned to eliminate duplicates Z: 57 37.965 2.154 0.744 0.498 0.875 0.607 CA 1.546 57 residues pruned to eliminate duplicates Z: 86 45.918 2.122 0.710 0.498 0.929 0.588 CA 1.480 86 residues pruned to eliminate duplicates Z: 51 39.536 2.171 0.768 0.538 0.920 0.600 CB 1.525 51 residues pruned to eliminate duplicates Z: 69 43.315 2.139 0.825 0.487 0.926 0.618 CA 1.470 69 residues pruned to eliminate duplicates Z: 88 45.587 2.057 0.762 0.530 0.908 0.632 CB 1.443 88 residues pruned to eliminate duplicates Z: 107 50.883 2.148 0.758 0.464 0.915 0.547 CA 1.484 107 residues pruned to eliminate duplicates Z: 56 42.758 2.185 0.748 0.514 0.945 0.600 CA 1.574 56 residues pruned to eliminate duplicates Z: 81 41.504 2.129 0.703 0.492 0.863 0.600 CA 1.495 81 residues pruned to eliminate duplicates Z: 30 29.257 2.122 0.842 0.475 0.931 0.690 CA 1.532 30 residues pruned to eliminate duplicates Z: 44 30.844 2.136 0.790 0.457 0.884 0.488 CA 1.455 44 residues pruned to eliminate duplicates Z: 44 30.285 2.110 0.649 0.438 0.907 0.535 CB 1.560 44 residues pruned to eliminate duplicates Z: 91 42.922 2.086 0.699 0.446 0.922 0.633 CA 1.463 91 residues pruned to eliminate duplicates Z: 71 42.238 2.148 0.708 0.495 0.914 0.529 CA 1.513 71 residues pruned to eliminate duplicates Z: 82 45.867 2.134 0.760 0.487 0.926 0.568 CA 1.484 82 residues pruned to eliminate duplicates Z: 72 49.372 2.140 0.792 0.533 0.944 0.606 CA 1.568 72 residues pruned to eliminate duplicates Z: 56 33.495 2.051 0.812 0.442 0.927 0.582 CA 1.392 56 residues pruned to eliminate duplicates Z: 68 35.394 2.072 0.633 0.488 0.910 0.582 CB 1.421 68 residues pruned to eliminate duplicates Z: 66 42.751 2.136 0.779 0.525 0.892 0.692 CA 1.526 66 residues pruned to eliminate duplicates Z: 92 42.364 2.067 0.732 0.454 0.912 0.571 CA 1.425 92 residues pruned to eliminate duplicates Z: 56 41.805 2.152 0.841 0.539 0.891 0.636 CA 1.537 56 residues pruned to eliminate duplicates Z: 64 36.615 2.103 0.758 0.441 0.921 0.635 CA 1.440 64 residues pruned to eliminate duplicates Z: 80 41.831 2.088 0.715 0.480 0.911 0.608 CA 1.471 80 residues pruned to eliminate duplicates Z: 53 36.465 2.124 0.721 0.491 0.923 0.635 CB 1.513 53 residues pruned to eliminate duplicates Z: 38 27.224 2.054 0.772 0.451 0.919 0.622 CA 1.407 38 residues pruned to eliminate duplicates Z: 38 30.676 2.088 0.746 0.499 0.946 0.649 CA 1.464 38 residues pruned to eliminate duplicates Z: 76 44.106 2.091 0.711 0.510 0.933 0.613 CA 1.510 76 residues pruned to eliminate duplicates Z: 70 45.270 2.145 0.818 0.500 0.928 0.652 CA 1.507 70 residues pruned to eliminate duplicates Z: 69 40.990 2.098 0.799 0.480 0.926 0.574 CA 1.450 69 residues pruned to eliminate duplicates Z: 103 50.566 2.149 0.741 0.469 0.922 0.578 CA 1.500 103 residues pruned to eliminate duplicates Z: 95 49.680 2.148 0.736 0.474 0.926 0.596 CA 1.524 95 residues pruned to eliminate duplicates Z: 16 11.720 1.776 0.970 0.357 0.800 0.400 CA 1.261 16 residues pruned to eliminate duplicates Z: 72 44.124 2.136 0.690 0.498 0.944 0.563 CA 1.541 72 residues pruned to eliminate duplicates Z: 107 48.331 2.136 0.731 0.462 0.906 0.528 CA 1.457 107 residues pruned to eliminate duplicates Z: 18 14.518 2.079 0.337 0.466 0.941 0.647 CA 1.394 18 residues pruned to eliminate duplicates Z: 105 48.558 2.130 0.752 0.450 0.894 0.538 CA 1.501 105 residues pruned to eliminate duplicates Z: 47 25.448 2.095 0.556 0.405 0.957 0.522 CA 1.330 47 residues pruned to eliminate duplicates Z: 51 25.205 2.059 0.645 0.374 0.900 0.480 CA 1.338 51 residues pruned to eliminate duplicates Z: 48 24.894 2.080 0.581 0.349 0.915 0.468 CA 1.422 48 residues pruned to eliminate duplicates Z: 12 8.970 1.928 0.474 0.414 0.818 0.727 CA 1.273 12 residues pruned to eliminate duplicates Z: 47 28.047 2.113 0.783 0.374 0.891 0.522 CA 1.409 47 residues pruned to eliminate duplicates Z: 42 23.875 2.096 0.680 0.323 0.902 0.463 CA 1.425 42 residues pruned to eliminate duplicates Z: 42 19.312 2.098 0.515 0.314 0.878 0.415 CA 1.327 42 residues pruned to eliminate duplicates Z: 36 19.788 2.080 0.515 0.320 0.886 0.429 CA 1.462 36 residues pruned to eliminate duplicates Z: 32 23.667 2.121 0.693 0.365 0.935 0.548 CA 1.462 21 residues pruned to eliminate duplicates Z: 8 6.201 1.886 0.350 0.402 1.000 0.714 CA 1.020 8 residues pruned to eliminate duplicates Z: 38 18.872 2.005 0.631 0.336 0.865 0.514 CA 1.312 38 residues pruned to eliminate duplicates Z: 31 22.332 2.142 0.701 0.381 0.900 0.567 CA 1.412 31 residues pruned to eliminate duplicates Z: 36 24.250 2.030 0.829 0.398 0.857 0.543 CB 1.434 16 residues pruned to eliminate duplicates Z: 7 3.936 1.881 0.582 0.240 0.667 0.333 CA 1.094 7 residues pruned to eliminate duplicates Z: 107 50.895 2.131 0.764 0.467 0.934 0.575 CA 1.456 107 residues pruned to eliminate duplicates Z: 72 36.891 2.091 0.726 0.441 0.901 0.507 CA 1.430 72 residues pruned to eliminate duplicates Z: 38 24.864 2.124 0.705 0.432 0.865 0.595 CA 1.400 38 residues pruned to eliminate duplicates Z: 37 26.990 2.116 0.789 0.419 0.944 0.611 CA 1.369 37 residues pruned to eliminate duplicates Z: 40 26.065 2.077 0.740 0.430 0.872 0.590 CA 1.424 40 residues pruned to eliminate duplicates Z: 38 24.542 2.079 0.711 0.433 0.892 0.595 CA 1.363 38 residues pruned to eliminate duplicates Z: 97 47.984 2.147 0.684 0.456 0.948 0.573 CA 1.493 97 residues pruned to eliminate duplicates Z: 36 25.923 2.120 0.816 0.430 0.886 0.629 CA 1.382 36 residues pruned to eliminate duplicates Z: 36 28.036 2.143 0.821 0.398 0.943 0.629 CA 1.434 36 residues pruned to eliminate duplicates Z: 47 22.820 2.038 0.648 0.393 0.826 0.565 CA 1.359 47 residues pruned to eliminate duplicates Z: 36 23.238 2.108 0.621 0.414 0.886 0.543 CA 1.420 36 residues pruned to eliminate duplicates Z: 47 24.748 2.102 0.682 0.367 0.870 0.457 CA 1.368 47 residues pruned to eliminate duplicates Z: 40 21.912 2.032 0.672 0.363 0.846 0.513 CA 1.414 40 residues pruned to eliminate duplicates Z: 112 49.714 2.103 0.694 0.455 0.928 0.577 CA 1.495 112 residues pruned to eliminate duplicates Z: 116 50.265 2.114 0.724 0.455 0.922 0.504 CA 1.462 116 residues pruned to eliminate duplicates Z: 15 17.297 2.046 0.970 0.457 0.857 0.500 CA 1.397 15 residues pruned to eliminate duplicates Z: 19 13.135 1.808 0.922 0.351 0.833 0.500 CB 1.256 19 residues pruned to eliminate duplicates Z: 98 52.646 2.155 0.728 0.473 0.959 0.598 CA 1.539 98 residues pruned to eliminate duplicates Z: 104 49.720 2.148 0.709 0.454 0.922 0.515 CA 1.516 104 residues pruned to eliminate duplicates Z: 8 6.157 1.783 0.325 0.495 0.857 0.714 CB 1.155 8 residues pruned to eliminate duplicates Z: 18 12.960 1.950 0.710 0.357 0.824 0.471 CB 1.335 18 residues pruned to eliminate duplicates Z: 6 8.331 1.925 0.838 0.543 1.000 0.800 CB 1.010 6 residues pruned to eliminate duplicates Z: 9 12.435 2.119 0.788 0.464 0.875 0.500 CA 1.375 9 residues pruned to eliminate duplicates Z: 12 15.788 2.175 0.591 0.494 0.909 0.636 CA 1.522 12 residues pruned to eliminate duplicates Z: 12 15.764 2.171 0.671 0.460 0.909 0.273 CA 1.502 12 residues pruned to eliminate duplicates Z: 14 12.586 2.027 0.783 0.357 0.923 0.462 CA 1.222 14 residues pruned to eliminate duplicates Z: 28 15.575 1.985 0.586 0.362 0.815 0.444 CA 1.355 28 residues pruned to eliminate duplicates Z: 15 9.985 1.979 0.610 0.293 0.786 0.429 CA 1.345 15 residues pruned to eliminate duplicates Z: 11 16.040 2.013 0.924 0.475 0.900 0.400 CB 1.493 11 residues pruned to eliminate duplicates Z: 12 18.013 2.186 1.115 0.415 0.909 0.455 CA 1.412 12 residues pruned to eliminate duplicates Z: 17 15.792 1.951 0.959 0.423 0.875 0.438 CA 1.278 14 residues pruned to eliminate duplicates Z: 15 13.098 2.006 0.748 0.412 0.786 0.357 CA 1.393 15 residues pruned to eliminate duplicates Z: 19 14.594 1.950 0.821 0.439 0.778 0.444 CB 1.326 19 residues pruned to eliminate duplicates Z: 7 2.326 1.717 0.099 0.302 0.500 0.333 CB 1.255 7 residues pruned to eliminate duplicates Z: 11 8.735 1.953 0.506 0.499 0.700 0.500 CA 1.343 11 residues pruned to eliminate duplicates Z: 16 9.697 1.801 0.748 0.345 0.800 0.400 CA 1.177 16 residues pruned to eliminate duplicates Z: 10 14.847 2.038 0.733 0.600 0.889 0.444 CA 1.433 10 residues pruned to eliminate duplicates Z: 10 16.850 1.992 0.844 0.676 1.000 0.556 CA 1.300 10 residues pruned to eliminate duplicates Z: 14 14.140 1.969 0.664 0.535 0.923 0.462 CA 1.253 14 residues pruned to eliminate duplicates Z: 6 4.474 1.705 0.647 0.404 0.800 0.400 CA 0.984 6 residues pruned to eliminate duplicates Z: 8 4.878 1.989 0.110 0.411 0.714 0.429 CA 1.283 8 residues pruned to eliminate duplicates Z: 21 18.735 2.016 0.624 0.529 0.900 0.500 CB 1.381 21 residues pruned to eliminate duplicates Z: 38 23.738 1.947 0.667 0.485 0.946 0.541 CB 1.290 38 residues pruned to eliminate duplicates Z: 20 21.526 2.105 0.744 0.593 0.895 0.737 CB 1.376 20 residues pruned to eliminate duplicates Z: 37 24.513 1.993 0.727 0.548 0.861 0.611 CB 1.316 37 residues pruned to eliminate duplicates Z: 20 22.462 2.100 0.681 0.557 0.947 0.684 CB 1.458 20 residues pruned to eliminate duplicates Z: 19 20.095 2.147 0.635 0.579 0.889 0.667 CB 1.407 19 residues pruned to eliminate duplicates Z: 36 25.354 2.008 0.598 0.511 0.943 0.514 CB 1.401 36 residues pruned to eliminate duplicates Z: 20 18.287 2.056 0.665 0.543 0.895 0.474 CB 1.314 20 residues pruned to eliminate duplicates Z: 20 18.716 2.066 0.649 0.563 0.895 0.684 CB 1.326 20 residues pruned to eliminate duplicates Z: 61 31.267 1.980 0.733 0.493 0.850 0.583 CB 1.394 61 residues pruned to eliminate duplicates Z: 21 18.627 2.029 0.556 0.598 0.900 0.500 CA 1.335 21 residues pruned to eliminate duplicates Z: 19 16.544 2.039 0.547 0.567 0.889 0.722 CB 1.304 19 residues pruned to eliminate duplicates Z: 19 16.477 2.080 0.647 0.487 0.833 0.611 CB 1.379 19 residues pruned to eliminate duplicates Z: 11 19.066 2.140 0.806 0.739 0.900 0.700 CB 1.398 11 residues pruned to eliminate duplicates Z: 22 18.390 2.040 0.678 0.529 0.905 0.619 CB 1.260 22 residues pruned to eliminate duplicates Z: 39 19.324 1.947 0.609 0.433 0.868 0.500 CB 1.235 39 residues pruned to eliminate duplicates Z: 80 32.186 1.950 0.636 0.448 0.911 0.532 CB 1.314 80 residues pruned to eliminate duplicates Z: 38 28.351 1.988 0.685 0.574 0.919 0.622 CA 1.409 38 residues pruned to eliminate duplicates Z: 41 26.375 1.933 0.768 0.471 0.950 0.625 CB 1.322 41 residues pruned to eliminate duplicates Z: 43 25.152 1.910 0.718 0.469 0.952 0.595 CB 1.281 43 residues pruned to eliminate duplicates Z: 39 29.588 1.978 0.858 0.502 0.895 0.658 CB 1.456 39 residues pruned to eliminate duplicates Z: 37 23.266 1.992 0.659 0.517 0.889 0.611 CB 1.297 37 residues pruned to eliminate duplicates Z: 40 26.430 1.966 0.656 0.461 0.949 0.641 CA 1.425 40 residues pruned to eliminate duplicates Z: 17 9.641 1.818 0.501 0.424 0.750 0.312 CA 1.274 17 residues pruned to eliminate duplicates Z: 41 23.575 1.938 0.592 0.465 0.900 0.550 CB 1.391 41 residues pruned to eliminate duplicates Z: 38 24.205 1.990 0.642 0.474 0.892 0.622 CA 1.402 38 residues pruned to eliminate duplicates Z: 18 11.091 1.811 0.415 0.355 0.941 0.294 CB 1.305 18 residues pruned to eliminate duplicates Z: 18 12.223 1.790 0.483 0.378 1.000 0.412 CB 1.273 18 residues pruned to eliminate duplicates Z: 41 24.841 1.953 0.617 0.455 0.925 0.550 CB 1.408 41 residues pruned to eliminate duplicates Z: 43 25.216 1.947 0.550 0.461 0.976 0.571 CA 1.375 43 residues pruned to eliminate duplicates Z: 40 25.731 1.971 0.689 0.494 0.897 0.641 CA 1.387 40 residues pruned to eliminate duplicates Z: 40 26.435 1.957 0.681 0.462 0.923 0.538 CA 1.449 40 residues pruned to eliminate duplicates Z: 40 26.764 1.962 0.744 0.491 0.923 0.615 CA 1.370 40 residues pruned to eliminate duplicates Z: 39 27.954 1.979 0.721 0.517 0.947 0.632 CA 1.382 39 residues pruned to eliminate duplicates Z: 43 27.717 1.935 0.752 0.478 0.929 0.690 CB 1.389 43 residues pruned to eliminate duplicates Z: 38 26.343 1.985 0.713 0.496 0.919 0.568 CA 1.392 38 residues pruned to eliminate duplicates Z: 26 25.031 1.936 0.813 0.535 1.000 0.760 CA 1.377 26 residues pruned to eliminate duplicates Z: 26 21.982 1.989 0.806 0.499 0.920 0.760 CA 1.331 26 residues pruned to eliminate duplicates Z: 38 27.092 2.001 0.784 0.514 0.892 0.514 CA 1.380 38 residues pruned to eliminate duplicates Z: 28 23.681 1.884 0.805 0.512 1.000 0.778 CA 1.325 28 residues pruned to eliminate duplicates Z: 27 23.208 1.917 0.735 0.512 0.923 0.769 CA 1.465 27 residues pruned to eliminate duplicates Z: 26 26.289 1.986 0.817 0.536 1.000 0.800 CA 1.406 26 residues pruned to eliminate duplicates Z: 24 28.133 2.023 0.888 0.607 1.000 0.870 CA 1.388 24 residues pruned to eliminate duplicates Z: 49 28.867 1.932 0.738 0.507 0.938 0.708 CA 1.315 49 residues pruned to eliminate duplicates Z: 26 26.771 1.925 0.825 0.576 0.960 0.840 CA 1.476 26 residues pruned to eliminate duplicates Z: 48 31.162 1.987 0.771 0.531 0.957 0.745 CA 1.308 48 residues pruned to eliminate duplicates Z: 40 31.686 1.974 0.795 0.540 0.949 0.718 CA 1.450 40 residues pruned to eliminate duplicates Z: 30 22.351 1.860 0.793 0.476 1.000 0.828 CA 1.275 30 residues pruned to eliminate duplicates Z: 28 25.526 1.930 0.824 0.516 1.000 0.741 CB 1.373 28 residues pruned to eliminate duplicates Z: 35 27.255 1.892 0.887 0.570 0.941 0.794 CA 1.300 35 residues pruned to eliminate duplicates Z: 49 30.419 1.924 0.829 0.497 0.958 0.688 CB 1.306 49 residues pruned to eliminate duplicates Z: 61 36.524 1.996 0.717 0.525 0.950 0.733 CA 1.413 61 residues pruned to eliminate duplicates Z: 75 31.433 1.947 0.658 0.441 0.892 0.662 CA 1.349 75 residues pruned to eliminate duplicates Z: 62 32.461 1.963 0.614 0.499 0.951 0.689 CA 1.381 62 residues pruned to eliminate duplicates Z: 36 23.207 1.934 0.695 0.462 0.943 0.714 CA 1.319 36 residues pruned to eliminate duplicates Z: 52 30.633 1.973 0.725 0.454 0.941 0.667 CB 1.404 52 residues pruned to eliminate duplicates Z: 37 29.227 1.993 0.767 0.553 0.972 0.639 CA 1.352 37 residues pruned to eliminate duplicates Z: 70 39.155 2.021 0.724 0.493 0.942 0.725 CA 1.446 70 residues pruned to eliminate duplicates Z: 57 36.073 1.995 0.790 0.493 0.946 0.696 CA 1.435 57 residues pruned to eliminate duplicates Z: 51 31.746 1.987 0.712 0.513 0.960 0.640 CA 1.358 51 residues pruned to eliminate duplicates Z: 35 24.761 1.916 0.729 0.502 0.941 0.706 CB 1.359 35 residues pruned to eliminate duplicates Z: 62 36.927 2.014 0.696 0.488 0.967 0.656 CB 1.449 62 residues pruned to eliminate duplicates Z: 47 31.630 1.993 0.756 0.531 0.957 0.783 CA 1.352 47 residues pruned to eliminate duplicates Z: 49 32.520 1.961 0.783 0.518 0.979 0.812 CA 1.346 49 residues pruned to eliminate duplicates Z: 47 35.499 2.004 0.771 0.563 0.978 0.804 CA 1.418 47 residues pruned to eliminate duplicates Z: 71 34.414 1.975 0.627 0.479 0.914 0.671 CB 1.431 71 residues pruned to eliminate duplicates Z: 57 34.993 2.022 0.675 0.464 0.964 0.714 CA 1.486 57 residues pruned to eliminate duplicates Z: 67 35.332 1.966 0.695 0.498 0.939 0.727 CB 1.393 67 residues pruned to eliminate duplicates Z: 65 33.073 1.942 0.667 0.462 0.922 0.625 CA 1.440 65 residues pruned to eliminate duplicates Z: 63 33.482 1.965 0.656 0.497 0.935 0.758 CA 1.401 63 residues pruned to eliminate duplicates Z: 22 22.643 2.016 1.029 0.401 0.905 0.714 CA 1.482 22 residues pruned to eliminate duplicates Z: 33 23.053 2.012 0.676 0.401 0.938 0.625 CB 1.430 33 residues pruned to eliminate duplicates Z: 50 31.682 2.014 0.720 0.503 0.939 0.796 CA 1.388 50 residues pruned to eliminate duplicates Z: 21 17.471 2.040 0.680 0.369 0.900 0.650 CA 1.457 21 residues pruned to eliminate duplicates Z: 82 36.276 1.967 0.636 0.435 0.938 0.679 CB 1.428 82 residues pruned to eliminate duplicates Z: 23 13.380 1.992 0.691 0.239 0.818 0.409 CB 1.401 23 residues pruned to eliminate duplicates Z: 27 21.554 2.008 0.786 0.404 0.923 0.769 CB 1.412 27 residues pruned to eliminate duplicates Z: 25 17.116 1.903 0.686 0.332 0.917 0.583 CB 1.427 25 residues pruned to eliminate duplicates Z: 57 32.141 1.980 0.768 0.449 0.929 0.714 CA 1.393 57 residues pruned to eliminate duplicates Z: 25 17.059 1.870 0.802 0.386 0.917 0.583 CA 1.273 25 residues pruned to eliminate duplicates Z: 56 34.538 2.014 0.717 0.507 0.964 0.800 CA 1.388 56 residues pruned to eliminate duplicates Z: 38 24.216 1.969 0.718 0.487 0.865 0.595 CB 1.379 38 residues pruned to eliminate duplicates Z: 71 34.299 1.991 0.614 0.472 0.929 0.629 CA 1.413 71 residues pruned to eliminate duplicates Z: 13 10.520 1.926 0.700 0.378 0.917 0.500 CA 1.152 13 residues pruned to eliminate duplicates Z: 21 15.367 1.941 0.744 0.389 0.850 0.600 CB 1.343 21 residues pruned to eliminate duplicates Z: 20 10.606 1.705 0.578 0.331 0.947 0.474 CB 1.148 20 residues pruned to eliminate duplicates Z: 44 23.822 1.896 0.756 0.410 0.814 0.628 CA 1.473 65 residues pruned to eliminate duplicates Z: 17 15.345 1.924 0.638 0.492 0.875 0.500 CA 1.402 17 residues pruned to eliminate duplicates Z: 13 13.228 1.951 0.640 0.509 0.917 0.583 CB 1.291 13 residues pruned to eliminate duplicates Z: 74 34.737 1.977 0.729 0.469 0.904 0.671 CA 1.358 74 residues pruned to eliminate duplicates Z: 48 23.399 1.948 0.674 0.384 0.894 0.596 CA 1.325 48 residues pruned to eliminate duplicates Z: 13 13.419 2.044 0.497 0.476 0.917 0.667 CB 1.414 13 residues pruned to eliminate duplicates Z: 19 13.893 1.901 0.540 0.442 0.889 0.611 CB 1.336 19 residues pruned to eliminate duplicates Z: 83 39.568 1.984 0.744 0.479 0.915 0.585 CA 1.409 83 residues pruned to eliminate duplicates Z: 21 12.530 1.915 0.580 0.409 0.800 0.500 CB 1.273 21 residues pruned to eliminate duplicates Z: 17 13.841 1.966 0.539 0.459 0.875 0.500 CB 1.363 17 residues pruned to eliminate duplicates Z: 12 8.674 1.767 0.706 0.437 0.818 0.727 CB 1.132 12 residues pruned to eliminate duplicates Z: 20 10.496 1.744 0.543 0.325 0.895 0.474 CB 1.213 20 residues pruned to eliminate duplicates Z: 11 11.771 1.783 1.006 0.480 0.800 0.600 CB 1.328 12 residues pruned to eliminate duplicates Z: 9 11.129 1.898 0.413 0.541 0.875 0.875 CB 1.611 9 residues pruned to eliminate duplicates Z: 15 6.733 1.631 0.427 0.415 0.786 0.500 CB 1.076 15 residues pruned to eliminate duplicates Z: 7 5.639 1.916 0.328 0.392 0.833 0.333 CB 1.218 7 residues pruned to eliminate duplicates Z: 7 4.274 1.817 0.144 0.367 0.833 0.333 CA 1.162 7 residues pruned to eliminate duplicates Z: 7 4.053 1.795 0.224 0.418 0.833 0.833 CB 0.985 7 residues pruned to eliminate duplicates Z: 6 5.761 1.806 0.127 0.525 1.000 0.600 CB 1.235 6 residues pruned to eliminate duplicates Z: 10 7.237 1.705 0.371 0.416 1.000 0.556 CA 1.127 9 residues pruned to eliminate duplicates Z: 23 16.812 1.928 0.612 0.460 0.955 0.500 CB 1.258 23 residues pruned to eliminate duplicates Z: 24 18.211 1.905 0.621 0.501 0.957 0.522 CB 1.285 24 residues pruned to eliminate duplicates Z: 13 13.752 1.761 0.816 0.636 0.917 0.750 CB 1.192 13 residues pruned to eliminate duplicates Z: 17 17.735 1.938 0.655 0.570 0.938 0.500 CB 1.379 17 residues pruned to eliminate duplicates Z: 18 14.587 1.820 0.624 0.550 0.941 0.588 CB 1.212 18 residues pruned to eliminate duplicates Z: 16 17.859 1.956 0.751 0.578 1.000 0.600 CA 1.249 16 residues pruned to eliminate duplicates Z: 16 18.853 1.975 0.698 0.558 1.000 0.533 CA 1.372 16 residues pruned to eliminate duplicates Z: 18 13.445 1.856 0.661 0.530 0.882 0.647 CB 1.164 18 residues pruned to eliminate duplicates Z: 11 13.894 1.978 0.923 0.629 0.800 0.600 CB 1.279 11 residues pruned to eliminate duplicates Z: 18 15.036 1.868 0.754 0.501 0.824 0.588 CB 1.350 18 residues pruned to eliminate duplicates Z: 20 13.257 1.878 0.772 0.432 0.789 0.368 CA 1.241 20 residues pruned to eliminate duplicates Z: 31 13.928 1.701 0.494 0.488 0.900 0.567 CA 1.125 30 residues pruned to eliminate duplicates Z: 18 18.984 1.964 0.772 0.530 0.941 0.588 CB 1.365 18 residues pruned to eliminate duplicates Z: 20 15.795 1.893 0.695 0.576 0.895 0.526 CB 1.172 20 residues pruned to eliminate duplicates Z: 29 14.725 1.833 0.427 0.501 0.857 0.464 CB 1.240 40 residues pruned to eliminate duplicates Z: 25 12.750 1.759 0.620 0.463 0.875 0.500 CB 1.085 25 residues pruned to eliminate duplicates Z: 12 6.703 1.892 0.546 0.288 0.818 0.455 CA 1.073 12 residues pruned to eliminate duplicates Z: 12 7.391 1.669 0.076 0.622 0.909 0.636 CB 1.217 12 residues pruned to eliminate duplicates Z: 6 3.923 1.881 0.299 0.251 0.800 0.600 CB 1.194 6 residues pruned to eliminate duplicates Z: 11 5.278 1.725 0.364 0.432 0.700 0.400 CB 1.088 9 residues pruned to eliminate duplicates Z: 9 3.833 1.795 0.344 0.585 0.625 0.250 CB 0.828 9 residues pruned to eliminate duplicates Z: 11 5.523 1.887 0.544 0.331 0.700 0.300 CB 1.031 11 residues pruned to eliminate duplicates Z: 11 5.046 1.913 0.207 0.332 0.700 0.400 CB 1.187 11 residues pruned to eliminate duplicates Z: 11 5.385 1.969 0.342 0.407 0.600 0.400 CB 1.184 11 residues pruned to eliminate duplicates Z: 9 4.764 1.867 0.500 0.291 0.625 0.500 CB 1.216 9 residues pruned to eliminate duplicates Z: 11 6.120 1.969 0.379 0.350 0.700 0.500 CB 1.198 13 residues pruned to eliminate duplicates Z: 17 7.355 1.886 0.743 0.310 0.625 0.375 CB 1.105 15 residues pruned to eliminate duplicates Z: 21 8.207 2.020 0.448 0.262 0.800 0.250 CB 1.029 21 residues pruned to eliminate duplicates Z: 14 10.794 1.990 0.710 0.417 0.769 0.462 CB 1.247 17 residues pruned to eliminate duplicates Z: 14 7.421 1.989 0.367 0.399 0.692 0.462 CA 1.217 14 residues pruned to eliminate duplicates Z: 19 10.970 2.035 0.612 0.292 0.722 0.333 CB 1.379 19 residues pruned to eliminate duplicates Z: 61 25.514 2.006 0.611 0.347 0.867 0.383 CB 1.388 61 residues pruned to eliminate duplicates Z: 21 11.779 2.067 0.732 0.329 0.700 0.400 CB 1.269 21 residues pruned to eliminate duplicates Z: 60 23.760 2.062 0.578 0.399 0.746 0.407 CB 1.417 60 residues pruned to eliminate duplicates Z: 6 4.796 1.952 0.442 0.290 0.800 0.400 CA 1.206 Z: 7 8.444 1.792 1.131 0.358 0.833 0.667 N 1.263 6 residues pruned to eliminate duplicates Z: 6 4.694 1.678 0.867 0.346 0.800 0.400 N 0.990 13 residues pruned to eliminate duplicates Z: 50 25.757 2.016 0.676 0.425 0.857 0.510 CB 1.373 50 residues pruned to eliminate duplicates Z: 10 6.691 1.929 0.662 0.371 0.889 0.556 CB 0.899 10 residues pruned to eliminate duplicates Z: 9 7.843 1.851 0.825 0.409 1.000 0.625 CA 0.903 9 residues pruned to eliminate duplicates Z: 48 27.635 2.048 0.648 0.454 0.851 0.511 CB 1.471 48 residues pruned to eliminate duplicates Z: 45 29.981 2.054 0.705 0.471 0.909 0.568 CB 1.461 45 residues pruned to eliminate duplicates Z: 45 24.356 2.024 0.561 0.462 0.841 0.636 CB 1.437 45 residues pruned to eliminate duplicates Z: 40 30.527 2.116 0.816 0.489 0.846 0.538 CB 1.520 40 residues pruned to eliminate duplicates Z: 17 15.256 2.069 0.491 0.417 0.875 0.562 CB 1.540 17 residues pruned to eliminate duplicates Z: 36 27.503 2.148 0.627 0.472 0.886 0.571 CB 1.544 36 residues pruned to eliminate duplicates Z: 15 11.497 1.945 0.594 0.455 0.786 0.571 CB 1.321 15 residues pruned to eliminate duplicates Z: 36 23.748 2.043 0.558 0.458 0.857 0.514 CB 1.535 36 residues pruned to eliminate duplicates Z: 15 19.912 2.084 0.629 0.510 0.929 0.500 CB 1.672 15 residues pruned to eliminate duplicates Z: 36 30.823 2.099 0.702 0.513 0.914 0.543 CB 1.574 36 residues pruned to eliminate duplicates Z: 7 3.827 1.622 0.473 0.263 0.833 0.500 CB 1.028 7 residues pruned to eliminate duplicates Z: 40 27.928 2.145 0.658 0.462 0.872 0.590 CB 1.500 40 residues pruned to eliminate duplicates Z: 39 28.692 2.059 0.673 0.476 0.921 0.526 CB 1.504 39 residues pruned to eliminate duplicates Z: 38 28.978 2.062 0.711 0.512 0.892 0.568 CB 1.496 38 residues pruned to eliminate duplicates Z: 36 31.002 2.101 0.782 0.471 0.914 0.571 CB 1.576 36 residues pruned to eliminate duplicates Z: 45 28.091 2.054 0.645 0.500 0.886 0.500 CB 1.414 45 residues pruned to eliminate duplicates Z: 15 18.856 2.168 0.846 0.452 0.857 0.643 CB 1.543 15 residues pruned to eliminate duplicates Z: 27 18.813 1.893 0.642 0.486 0.808 0.500 CB 1.491 27 residues pruned to eliminate duplicates Z: 24 18.153 2.005 0.695 0.418 0.826 0.522 CB 1.468 24 residues pruned to eliminate duplicates Z: 25 15.988 1.986 0.673 0.405 0.792 0.625 CB 1.370 25 residues pruned to eliminate duplicates Z: 26 15.883 1.950 0.545 0.399 0.800 0.560 CA 1.467 26 residues pruned to eliminate duplicates Z: 19 15.882 2.063 0.700 0.401 0.778 0.500 CB 1.523 19 residues pruned to eliminate duplicates Z: 37 27.509 2.098 0.788 0.506 0.861 0.556 CB 1.411 37 residues pruned to eliminate duplicates Z: 24 18.702 1.993 0.698 0.475 0.783 0.565 CB 1.511 24 residues pruned to eliminate duplicates Z: 24 16.208 2.024 0.635 0.417 0.783 0.609 CB 1.422 24 residues pruned to eliminate duplicates Z: 16 17.937 2.147 0.644 0.497 0.867 0.667 CA 1.518 16 residues pruned to eliminate duplicates Z: 20 10.393 1.829 0.646 0.330 0.789 0.421 CB 1.208 20 residues pruned to eliminate duplicates Z: 23 19.910 2.036 0.782 0.418 0.864 0.591 CB 1.476 23 residues pruned to eliminate duplicates Z: 10 4.019 1.751 0.195 0.412 0.667 0.556 CB 1.053 16 residues pruned to eliminate duplicates Z: 6 4.157 1.602 0.160 0.488 1.000 0.600 CB 1.013 Z: 7 4.951 1.700 0.503 0.715 0.833 0.667 CA 0.782 7 residues pruned to eliminate duplicates Z: 18 11.296 1.848 0.630 0.363 0.824 0.353 CA 1.280 18 residues pruned to eliminate duplicates Z: 37 22.769 2.019 0.449 0.444 0.917 0.472 CA 1.500 37 residues pruned to eliminate duplicates Z: 17 7.671 1.817 0.318 0.419 0.812 0.500 CB 1.073 17 residues pruned to eliminate duplicates Z: 9 8.796 1.966 0.527 0.434 0.875 0.375 CA 1.268 9 residues pruned to eliminate duplicates Z: 39 28.081 2.018 0.701 0.470 0.947 0.579 CB 1.443 39 residues pruned to eliminate duplicates Z: 16 18.692 1.964 0.648 0.517 1.000 0.733 CA 1.467 16 residues pruned to eliminate duplicates Z: 16 17.636 1.974 0.694 0.507 0.933 0.733 CB 1.449 16 residues pruned to eliminate duplicates Z: 17 15.719 1.864 0.838 0.444 0.875 0.500 CB 1.388 25 residues pruned to eliminate duplicates Z: 7 7.397 1.669 1.063 0.447 1.000 0.500 CA 0.926 7 residues pruned to eliminate duplicates Z: 17 13.386 1.855 0.723 0.398 0.875 0.375 CB 1.333 17 residues pruned to eliminate duplicates Z: 17 11.288 1.889 0.426 0.407 0.812 0.562 CB 1.421 17 residues pruned to eliminate duplicates Z: 17 17.368 1.964 0.761 0.488 0.875 0.438 CB 1.452 17 residues pruned to eliminate duplicates Z: 51 38.737 2.053 0.788 0.532 0.940 0.620 CB 1.538 51 residues pruned to eliminate duplicates Z: 16 18.544 2.022 0.662 0.454 1.000 0.733 CA 1.494 17 residues pruned to eliminate duplicates Z: 9 5.007 1.371 0.436 0.392 1.000 0.625 C 1.009 9 residues pruned to eliminate duplicates Z: 32 25.713 1.990 0.705 0.582 0.871 0.645 CB 1.444 32 residues pruned to eliminate duplicates Z: 29 25.041 2.022 0.650 0.571 0.893 0.536 CA 1.483 29 residues pruned to eliminate duplicates Z: 29 22.240 2.067 0.533 0.517 0.929 0.536 CA 1.405 29 residues pruned to eliminate duplicates Z: 25 28.933 2.096 0.959 0.573 0.917 0.667 CB 1.461 25 residues pruned to eliminate duplicates Z: 22 27.872 2.186 0.814 0.603 0.857 0.714 CA 1.622 22 residues pruned to eliminate duplicates Z: 23 29.990 2.125 0.847 0.619 0.955 0.545 CA 1.526 23 residues pruned to eliminate duplicates Z: 27 28.339 2.050 0.901 0.562 0.885 0.654 CB 1.519 27 residues pruned to eliminate duplicates Z: 34 26.680 1.956 0.633 0.548 0.939 0.515 CB 1.476 34 residues pruned to eliminate duplicates Z: 22 24.163 2.148 0.765 0.537 0.905 0.571 CB 1.483 22 residues pruned to eliminate duplicates Z: 25 31.898 2.119 1.051 0.599 0.958 0.583 CB 1.422 25 residues pruned to eliminate duplicates Z: 24 17.110 2.101 0.655 0.387 0.870 0.565 CB 1.331 24 residues pruned to eliminate duplicates Z: 37 40.414 2.118 0.951 0.615 0.917 0.611 CA 1.595 37 residues pruned to eliminate duplicates Z: 23 25.116 2.081 0.747 0.528 0.909 0.591 CB 1.577 23 residues pruned to eliminate duplicates Z: 14 15.765 1.995 0.752 0.626 0.923 0.692 CB 1.204 14 residues pruned to eliminate duplicates Z: 37 22.726 1.970 0.642 0.487 0.861 0.611 CB 1.377 37 residues pruned to eliminate duplicates Z: 20 25.021 2.198 0.705 0.548 0.947 0.579 CA 1.542 20 residues pruned to eliminate duplicates Z: 13 29.553 2.212 0.782 0.799 1.000 0.833 CB 1.666 13 residues pruned to eliminate duplicates Z: 26 29.465 2.082 0.998 0.633 0.840 0.680 CA 1.490 26 residues pruned to eliminate duplicates Z: 46 34.259 1.987 0.892 0.545 0.844 0.533 CB 1.540 46 residues pruned to eliminate duplicates Z: 6 19.155 2.170 1.091 0.719 1.000 0.600 CA 1.549 6 residues pruned to eliminate duplicates Z: 9 16.511 1.911 0.841 0.774 1.000 0.750 CA 1.302 9 residues pruned to eliminate duplicates Z: 8 13.734 2.017 0.580 0.635 1.000 0.714 CA 1.435 8 residues pruned to eliminate duplicates Z: 23 23.976 1.955 0.840 0.564 0.864 0.591 CA 1.546 23 residues pruned to eliminate duplicates Z: 34 21.279 1.922 0.578 0.523 0.818 0.576 CB 1.459 34 residues pruned to eliminate duplicates Z: 45 27.917 1.960 0.806 0.498 0.795 0.545 CB 1.498 45 residues pruned to eliminate duplicates Z: 55 36.024 2.023 0.772 0.568 0.870 0.593 CB 1.471 55 residues pruned to eliminate duplicates Z: 43 34.099 1.987 0.811 0.588 0.881 0.595 CB 1.525 43 residues pruned to eliminate duplicates Z: 16 19.096 1.778 0.762 0.703 1.000 0.600 CA 1.308 16 residues pruned to eliminate duplicates Z: 28 32.748 2.029 0.912 0.659 0.889 0.593 CA 1.578 28 residues pruned to eliminate duplicates Z: 36 31.467 2.042 0.928 0.542 0.829 0.629 CB 1.564 36 residues pruned to eliminate duplicates Z: 21 26.244 1.958 1.046 0.625 0.850 0.600 CA 1.532 21 residues pruned to eliminate duplicates Z: 32 34.964 2.053 1.049 0.588 0.871 0.742 CB 1.576 32 residues pruned to eliminate duplicates Z: 13 24.924 2.028 1.047 0.668 0.917 0.750 CA 1.619 13 residues pruned to eliminate duplicates Z: 37 37.953 2.106 0.990 0.628 0.861 0.722 CA 1.553 37 residues pruned to eliminate duplicates Z: 11 22.685 2.108 1.181 0.734 0.900 0.900 CA 1.405 11 residues pruned to eliminate duplicates 6 1.881 1.223 0.409 0.472 0.600 0.600 CA 0.837 ? Z: 12 7.540 1.635 0.792 0.351 0.636 0.636 CA 1.433 12 residues pruned to eliminate duplicates Z: 13 14.387 1.705 0.798 0.597 1.000 0.667 CA 1.235 13 residues pruned to eliminate duplicates Z: 6 3.758 1.580 0.469 0.379 0.800 0.200 CA 1.030 6 residues pruned to eliminate duplicates Z: 11 16.506 1.953 0.835 0.634 1.000 0.800 CA 1.285 11 residues pruned to eliminate duplicates Z: 13 12.908 1.823 0.695 0.522 1.000 0.583 CA 1.180 13 residues pruned to eliminate duplicates Z: 6 4.155 1.398 1.009 0.443 0.800 0.400 N 0.876 6 residues pruned to eliminate duplicates Z: 12 12.604 1.824 0.763 0.544 1.000 0.727 CA 1.132 11 residues pruned to eliminate duplicates Z: 7 3.207 1.307 0.864 0.323 1.000 0.500 CA 0.654 8 residues pruned to eliminate duplicates Z: 6 2.539 1.268 0.266 0.431 1.000 0.600 CA 0.760 555 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 16 D: 7 E: 223 F: 8 G: 222 H: 65 CC for partial structure against native data = 37.83 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.407, Connect. = 0.705 for dens.mod. cycle 1 = 0.300, Contrast = 0.470, Connect. = 0.729 for dens.mod. cycle 2 = 0.300, Contrast = 0.556, Connect. = 0.763 for dens.mod. cycle 3 = 0.300, Contrast = 0.557, Connect. = 0.762 for dens.mod. cycle 4 = 0.300, Contrast = 0.564, Connect. = 0.763 for dens.mod. cycle 5 = 0.300, Contrast = 0.566, Connect. = 0.764 for dens.mod. cycle 6 = 0.300, Contrast = 0.570, Connect. = 0.766 for dens.mod. cycle 7 = 0.300, Contrast = 0.571, Connect. = 0.766 for dens.mod. cycle 8 = 0.300, Contrast = 0.573, Connect. = 0.768 for dens.mod. cycle 9 = 0.300, Contrast = 0.574, Connect. = 0.768 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 4398 peaks > 0.5 sigma used to seed fragment search Space for about 810 unique residues taking solvent into account 824 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 12.078 1.975 0.891 0.482 0.833 0.250 CA 1.141 B: 10 12.995 1.967 0.653 0.454 0.889 0.556 CB 1.570 C: 9 6.848 1.866 0.567 0.254 0.875 0.500 CB 1.255 D: 6 15.947 1.772 1.388 0.786 1.000 0.800 N 1.310 7 residues pruned to eliminate duplicates E: 13 11.356 1.873 0.546 0.428 0.917 0.750 CB 1.332 F: 9 6.711 1.821 0.445 0.543 0.750 0.375 CA 1.152 G: 25 24.966 2.101 0.743 0.542 0.917 0.583 CB 1.457 H: 25 26.811 2.086 0.960 0.462 0.958 0.542 CB 1.452 25 residues pruned to eliminate duplicates I: 39 30.685 2.023 0.756 0.539 0.895 0.632 CB 1.508 22 residues pruned to eliminate duplicates J: 12 9.757 1.872 0.911 0.484 0.727 0.636 CB 1.149 12 residues pruned to eliminate duplicates K: 27 19.393 1.966 0.674 0.437 0.885 0.538 CB 1.394 L: 38 20.293 2.005 0.556 0.401 0.865 0.514 CB 1.372 M: 11 6.458 1.955 0.605 0.330 0.700 0.400 CB 1.120 N: 24 13.102 1.843 0.835 0.500 0.913 0.565 CB 0.884 8 residues pruned to eliminate duplicates O: 14 11.345 2.062 0.463 0.360 0.846 0.615 CA 1.433 P: 21 17.440 1.754 0.769 0.552 0.950 0.550 CA 1.257 16 residues pruned to eliminate duplicates Q: 26 25.233 1.944 0.871 0.572 0.960 0.800 CA 1.348 R: 25 12.572 1.869 0.635 0.363 0.875 0.417 CA 1.113 S: 8 16.130 2.050 1.137 0.599 0.857 0.714 CB 1.477 10 residues pruned to eliminate duplicates T: 76 37.297 2.064 0.685 0.452 0.907 0.640 CA 1.434 41 residues pruned to eliminate duplicates U: 44 30.114 2.086 0.679 0.509 0.907 0.581 CA 1.433 12 residues pruned to eliminate duplicates V: 12 17.798 2.064 0.740 0.554 0.909 0.455 CB 1.559 W: 37 18.201 1.960 0.491 0.411 0.778 0.528 CB 1.465 17 residues pruned to eliminate duplicates X: 11 10.753 2.007 0.543 0.491 0.800 0.700 CB 1.385 10 residues pruned to eliminate duplicates Y: 10 11.182 1.947 0.807 0.484 0.889 0.778 CB 1.212 10 residues pruned to eliminate duplicates Z: 72 43.978 2.143 0.704 0.494 0.944 0.606 CA 1.523 72 residues pruned to eliminate duplicates Z: 20 17.188 1.939 0.760 0.545 0.895 0.632 CB 1.236 13 residues pruned to eliminate duplicates Z: 10 11.602 1.962 0.571 0.465 1.000 0.556 CB 1.300 Z: 84 41.433 2.126 0.644 0.426 0.940 0.506 CA 1.495 81 residues pruned to eliminate duplicates Z: 22 17.921 2.065 0.658 0.417 0.762 0.476 CB 1.634 22 residues pruned to eliminate duplicates Z: 55 28.409 2.030 0.567 0.437 0.889 0.519 CB 1.460 55 residues pruned to eliminate duplicates Z: 12 5.766 1.662 0.394 0.462 0.909 0.636 CB 0.858 12 residues pruned to eliminate duplicates Z: 37 20.012 2.052 0.492 0.415 0.889 0.556 CA 1.340 35 residues pruned to eliminate duplicates Z: 38 32.914 2.054 0.786 0.535 1.000 0.595 CB 1.426 26 residues pruned to eliminate duplicates Z: 20 12.175 1.959 0.411 0.269 0.895 0.526 CA 1.468 Z: 23 20.015 2.008 0.550 0.534 0.955 0.773 CB 1.389 10 residues pruned to eliminate duplicates Z: 13 27.349 2.162 0.906 0.795 0.917 0.917 CB 1.614 13 residues pruned to eliminate duplicates Z: 15 15.621 1.863 0.725 0.505 0.929 0.714 CB 1.392 15 residues pruned to eliminate duplicates Z: 13 13.781 1.994 0.576 0.470 0.917 0.583 CB 1.424 13 residues pruned to eliminate duplicates Z: 17 16.450 2.055 0.505 0.447 0.875 0.625 CA 1.604 17 residues pruned to eliminate duplicates Z: 79 43.344 2.106 0.716 0.459 0.949 0.628 CA 1.494 79 residues pruned to eliminate duplicates Z: 113 47.322 2.101 0.675 0.451 0.902 0.598 CA 1.482 113 residues pruned to eliminate duplicates Z: 18 15.324 2.050 0.491 0.423 0.824 0.588 CA 1.600 18 residues pruned to eliminate duplicates Z: 27 19.330 1.840 0.778 0.510 0.846 0.538 CA 1.356 27 residues pruned to eliminate duplicates Z: 8 4.590 1.729 0.495 0.320 0.714 0.286 CA 1.146 8 residues pruned to eliminate duplicates Z: 7 8.195 1.601 0.605 0.734 1.000 0.833 CA 1.055 5 residues pruned to eliminate duplicates Z: 39 23.233 1.946 0.751 0.496 0.895 0.579 CB 1.241 9 residues pruned to eliminate duplicates Z: 28 28.130 2.003 0.861 0.635 0.926 0.630 CB 1.381 28 residues pruned to eliminate duplicates Z: 79 50.331 2.138 0.828 0.502 0.923 0.641 CA 1.576 79 residues pruned to eliminate duplicates Z: 108 48.930 2.107 0.633 0.489 0.944 0.645 CB 1.473 108 residues pruned to eliminate duplicates Z: 38 20.524 2.059 0.337 0.437 0.838 0.459 CB 1.562 38 residues pruned to eliminate duplicates Z: 16 4.776 1.603 0.421 0.278 0.600 0.600 CB 1.160 16 residues pruned to eliminate duplicates Z: 36 23.971 2.092 0.551 0.474 0.829 0.571 CB 1.548 36 residues pruned to eliminate duplicates Z: 25 17.883 1.853 0.802 0.508 0.792 0.542 CB 1.370 Z: 40 24.647 2.008 0.546 0.526 0.897 0.641 CB 1.381 40 residues pruned to eliminate duplicates Z: 27 25.149 1.932 0.761 0.549 0.962 0.808 CA 1.438 25 residues pruned to eliminate duplicates Z: 32 19.495 1.986 0.504 0.421 0.871 0.516 CB 1.461 32 residues pruned to eliminate duplicates Z: 41 19.966 1.985 0.504 0.391 0.875 0.575 CB 1.357 41 residues pruned to eliminate duplicates Z: 24 13.656 2.040 0.418 0.394 0.696 0.522 CA 1.583 24 residues pruned to eliminate duplicates Z: 12 12.521 1.985 0.634 0.569 0.909 0.545 CA 1.198 Z: 38 30.997 2.156 0.700 0.501 0.919 0.541 CB 1.512 41 residues pruned to eliminate duplicates Z: 106 42.404 2.114 0.641 0.443 0.876 0.543 CA 1.444 106 residues pruned to eliminate duplicates Z: 30 18.328 1.980 0.648 0.387 0.862 0.517 CA 1.364 31 residues pruned to eliminate duplicates Z: 41 19.337 1.916 0.595 0.486 0.800 0.575 CA 1.268 41 residues pruned to eliminate duplicates Z: 37 25.637 1.949 0.655 0.544 0.944 0.583 CA 1.344 25 residues pruned to eliminate duplicates Z: 12 8.988 1.708 0.834 0.431 0.818 0.545 CB 1.135 12 residues pruned to eliminate duplicates Z: 41 20.637 1.910 0.621 0.413 0.875 0.600 CB 1.320 42 residues pruned to eliminate duplicates Z: 26 22.027 2.018 0.814 0.556 0.840 0.600 CB 1.356 26 residues pruned to eliminate duplicates Z: 46 25.174 2.061 0.536 0.459 0.889 0.556 CA 1.391 46 residues pruned to eliminate duplicates Z: 46 25.178 2.013 0.413 0.471 0.867 0.600 CA 1.567 46 residues pruned to eliminate duplicates Z: 20 11.293 1.702 0.641 0.414 0.737 0.263 CB 1.378 20 residues pruned to eliminate duplicates Z: 9 6.939 1.645 0.674 0.407 0.750 0.750 CB 1.310 Z: 6 13.311 2.049 0.936 0.727 0.800 0.800 CA 1.528 6 residues pruned to eliminate duplicates Z: 82 43.386 2.111 0.752 0.457 0.901 0.593 CA 1.511 82 residues pruned to eliminate duplicates Z: 10 16.840 2.080 1.074 0.621 1.000 0.778 CB 1.161 13 residues pruned to eliminate duplicates Z: 7 3.808 1.517 0.639 0.432 0.667 0.500 CA 1.007 7 residues pruned to eliminate duplicates Z: 26 30.001 2.065 0.841 0.637 0.920 0.600 CB 1.508 26 residues pruned to eliminate duplicates Z: 99 44.359 2.086 0.665 0.449 0.918 0.531 CA 1.480 99 residues pruned to eliminate duplicates Z: 28 22.924 2.018 0.712 0.536 0.963 0.593 CA 1.280 16 residues pruned to eliminate duplicates Z: 12 12.298 2.128 0.649 0.438 0.818 0.636 CA 1.378 12 residues pruned to eliminate duplicates Z: 13 13.246 2.099 0.634 0.459 0.833 0.667 CA 1.395 13 residues pruned to eliminate duplicates 6 1.541 1.668 0.311 0.417 0.800 0.600 CB 0.429 ? Z: 6 3.495 1.669 0.859 0.317 0.600 0.600 CB 1.027 6 residues pruned to eliminate duplicates Z: 16 17.037 1.970 0.934 0.565 0.933 0.667 CA 1.162 15 residues pruned to eliminate duplicates Z: 37 26.253 1.971 0.752 0.540 0.972 0.750 CA 1.254 40 residues pruned to eliminate duplicates Z: 24 27.829 2.077 0.953 0.625 0.913 0.783 CA 1.393 24 residues pruned to eliminate duplicates Z: 6 7.582 1.903 0.816 0.560 0.800 0.600 CB 1.157 6 residues pruned to eliminate duplicates Z: 6 3.148 1.572 -0.172 0.506 1.000 0.400 CB 1.076 Z: 22 15.187 1.801 0.826 0.394 0.762 0.571 CB 1.479 10 residues pruned to eliminate duplicates Z: 18 15.721 2.066 0.548 0.465 0.824 0.588 CB 1.499 18 residues pruned to eliminate duplicates Z: 62 38.390 2.141 0.811 0.482 0.869 0.590 CA 1.486 62 residues pruned to eliminate duplicates Z: 54 28.888 2.062 0.578 0.448 0.868 0.585 CB 1.482 51 residues pruned to eliminate duplicates Z: 10 5.248 1.666 0.738 0.331 0.667 0.556 CB 1.091 10 residues pruned to eliminate duplicates Z: 14 9.481 1.808 0.588 0.497 0.846 0.615 CA 1.086 14 residues pruned to eliminate duplicates Z: 6 9.795 1.979 0.253 0.643 1.000 0.800 CA 1.545 8 residues pruned to eliminate duplicates Z: 6 7.340 1.665 0.837 0.574 0.800 0.400 CA 1.250 Z: 79 41.382 2.095 0.664 0.470 0.949 0.564 CA 1.460 79 residues pruned to eliminate duplicates Z: 82 42.180 2.132 0.733 0.477 0.914 0.617 CA 1.421 82 residues pruned to eliminate duplicates Z: 70 45.618 2.122 0.796 0.501 0.942 0.609 CA 1.527 70 residues pruned to eliminate duplicates Z: 6 2.550 1.775 -0.169 0.483 0.800 0.600 CB 0.982 Z: 20 19.951 1.996 0.729 0.547 0.895 0.737 CB 1.416 20 residues pruned to eliminate duplicates Z: 7 5.305 1.756 0.193 0.522 0.833 0.667 CA 1.214 Z: 28 23.067 1.928 0.841 0.501 0.963 0.815 CA 1.298 28 residues pruned to eliminate duplicates Z: 57 26.534 2.008 0.464 0.422 0.875 0.518 CB 1.495 57 residues pruned to eliminate duplicates Z: 23 16.954 1.802 0.598 0.547 0.909 0.682 CA 1.319 23 residues pruned to eliminate duplicates Z: 8 7.577 1.681 0.361 0.585 1.000 0.429 CB 1.154 8 residues pruned to eliminate duplicates Z: 81 43.459 2.139 0.718 0.489 0.913 0.562 CA 1.466 81 residues pruned to eliminate duplicates Z: 70 40.045 2.109 0.741 0.469 0.899 0.609 CA 1.508 70 residues pruned to eliminate duplicates Z: 6 5.172 1.721 0.126 0.658 1.000 0.800 CB 1.030 Z: 6 3.934 1.852 -0.071 0.534 0.800 0.400 CB 1.236 Z: 16 10.559 1.841 0.339 0.472 0.867 0.333 CA 1.313 16 residues pruned to eliminate duplicates Z: 14 10.268 1.822 0.733 0.535 0.846 0.692 CB 1.030 14 residues pruned to eliminate duplicates Z: 27 24.114 1.898 0.787 0.523 0.962 0.731 CB 1.417 27 residues pruned to eliminate duplicates Z: 15 11.538 1.773 0.800 0.505 0.714 0.500 CA 1.346 15 residues pruned to eliminate duplicates Z: 52 30.786 2.047 0.639 0.466 0.902 0.569 CB 1.474 52 residues pruned to eliminate duplicates Z: 18 22.642 2.070 0.790 0.506 0.941 0.588 CB 1.566 18 residues pruned to eliminate duplicates Z: 6 2.615 1.239 0.237 0.687 0.800 0.600 CA 0.804 6 residues pruned to eliminate duplicates Z: 7 3.528 1.714 0.362 0.443 0.667 0.333 CB 0.981 7 residues pruned to eliminate duplicates Z: 25 22.745 1.975 0.751 0.596 0.917 0.792 CA 1.337 25 residues pruned to eliminate duplicates Z: 29 23.165 1.897 0.697 0.484 0.964 0.750 CA 1.433 29 residues pruned to eliminate duplicates Z: 26 19.042 1.990 0.623 0.460 0.840 0.480 CB 1.463 26 residues pruned to eliminate duplicates Z: 33 18.464 1.935 0.619 0.411 0.875 0.562 CA 1.306 33 residues pruned to eliminate duplicates Z: 13 15.756 1.930 0.761 0.506 0.917 0.583 CB 1.451 13 residues pruned to eliminate duplicates Z: 8 10.153 1.728 0.405 0.830 1.000 0.571 CA 1.188 Z: 6 9.105 1.875 0.913 0.668 0.800 0.600 CB 1.215 6 residues pruned to eliminate duplicates Z: 37 16.852 1.976 0.484 0.358 0.861 0.417 CB 1.296 37 residues pruned to eliminate duplicates Z: 32 22.439 1.950 0.771 0.539 0.871 0.710 CA 1.290 32 residues pruned to eliminate duplicates Z: 7 6.573 1.745 0.278 0.780 1.000 0.667 CA 0.940 7 residues pruned to eliminate duplicates Z: 35 20.204 1.981 0.654 0.428 0.824 0.529 CA 1.383 35 residues pruned to eliminate duplicates 6 1.082 1.381 -0.254 0.291 0.600 0.400 CB 0.990 ? Z: 27 9.787 1.859 0.409 0.399 0.846 0.423 CB 0.964 16 residues pruned to eliminate duplicates Z: 15 20.811 2.010 0.702 0.675 0.929 0.643 CA 1.491 15 residues pruned to eliminate duplicates Z: 20 16.818 1.996 0.452 0.596 0.947 0.632 CB 1.282 20 residues pruned to eliminate duplicates Z: 10 9.895 1.968 0.308 0.487 0.889 0.444 CA 1.460 11 residues pruned to eliminate duplicates Z: 78 41.376 2.069 0.666 0.491 0.961 0.636 CA 1.436 77 residues pruned to eliminate duplicates Z: 12 14.188 1.856 0.775 0.550 0.909 0.364 CA 1.360 12 residues pruned to eliminate duplicates Z: 16 13.859 2.061 0.814 0.448 0.800 0.533 CA 1.263 16 residues pruned to eliminate duplicates Z: 6 5.061 1.675 0.116 0.593 1.000 0.800 CB 1.107 6 residues pruned to eliminate duplicates Z: 14 13.988 1.974 0.455 0.527 0.923 0.692 CB 1.425 14 residues pruned to eliminate duplicates Z: 17 10.309 1.795 0.913 0.546 0.938 0.562 CB 0.765 17 residues pruned to eliminate duplicates Z: 17 13.432 1.839 0.523 0.502 1.000 0.625 CB 1.197 13 residues pruned to eliminate duplicates Z: 7 7.531 1.658 0.661 0.686 0.833 0.667 CB 1.130 Z: 35 14.609 1.923 0.420 0.349 0.912 0.529 CB 1.186 35 residues pruned to eliminate duplicates Z: 30 17.855 1.948 0.510 0.418 0.862 0.552 CA 1.425 30 residues pruned to eliminate duplicates Z: 6 10.031 1.999 0.605 0.569 1.000 0.800 CA 1.308 6 residues pruned to eliminate duplicates 6 1.635 1.468 -0.137 0.435 0.600 0.600 CB 1.029 ? Z: 20 18.406 1.941 0.610 0.596 0.947 0.684 CA 1.302 20 residues pruned to eliminate duplicates Z: 11 6.410 1.766 0.192 0.590 0.800 0.500 CB 1.104 Z: 13 6.992 1.770 0.816 0.450 0.667 0.500 CB 0.992 Z: 10 10.576 1.882 0.635 0.668 0.778 0.778 CB 1.261 10 residues pruned to eliminate duplicates Z: 27 14.384 1.987 0.606 0.419 0.846 0.462 CB 1.137 27 residues pruned to eliminate duplicates Z: 32 12.027 1.833 0.392 0.445 0.871 0.484 CB 1.029 16 residues pruned to eliminate duplicates Z: 10 8.094 1.807 0.720 0.425 0.778 0.667 CB 1.207 10 residues pruned to eliminate duplicates Z: 57 40.464 2.174 0.796 0.527 0.875 0.625 CA 1.542 57 residues pruned to eliminate duplicates Z: 6 6.377 1.641 0.385 0.606 1.000 0.800 CB 1.135 6 residues pruned to eliminate duplicates Z: 9 8.660 1.843 -0.041 0.708 1.000 0.750 CB 1.433 Z: 84 39.142 1.998 0.676 0.496 0.928 0.627 CB 1.388 88 residues pruned to eliminate duplicates Z: 18 13.002 2.003 0.554 0.347 0.941 0.412 CA 1.271 13 residues pruned to eliminate duplicates Z: 8 8.552 1.741 0.553 0.671 0.857 0.714 CA 1.192 8 residues pruned to eliminate duplicates Z: 7 8.906 1.760 0.910 0.620 0.833 0.667 N 1.158 Z: 9 4.403 1.825 0.439 0.345 0.625 0.375 CB 1.123 9 residues pruned to eliminate duplicates Z: 9 13.971 1.705 1.069 0.801 1.000 1.000 CB 1.076 Z: 24 25.953 2.011 0.826 0.593 0.957 0.870 CA 1.410 24 residues pruned to eliminate duplicates Z: 61 28.804 1.893 0.658 0.462 0.917 0.700 CB 1.344 61 residues pruned to eliminate duplicates Z: 81 40.719 2.051 0.679 0.485 0.913 0.588 CA 1.471 81 residues pruned to eliminate duplicates Z: 10 9.768 1.992 0.639 0.365 1.000 0.556 CA 1.153 10 residues pruned to eliminate duplicates Z: 46 23.372 1.974 0.490 0.422 0.867 0.511 CB 1.482 46 residues pruned to eliminate duplicates Z: 39 33.061 2.127 0.691 0.535 0.947 0.605 CA 1.520 39 residues pruned to eliminate duplicates Z: 6 7.523 1.904 0.243 0.774 1.000 0.800 CA 1.116 6 residues pruned to eliminate duplicates Z: 25 28.928 1.996 0.905 0.603 1.000 0.833 CB 1.408 25 residues pruned to eliminate duplicates Z: 10 6.501 1.549 0.609 0.428 0.889 0.556 N 1.054 Z: 6 7.429 1.467 1.052 0.615 1.000 0.600 N 0.990 Z: 17 9.737 1.920 0.529 0.405 0.750 0.375 CB 1.222 Z: 39 26.042 1.991 0.697 0.507 0.921 0.658 CB 1.347 39 residues pruned to eliminate duplicates Z: 10 10.240 1.963 0.573 0.488 0.889 0.556 CB 1.259 10 residues pruned to eliminate duplicates Z: 7 6.413 1.790 0.296 0.374 0.833 0.500 CA 1.550 7 residues pruned to eliminate duplicates Z: 13 16.459 1.964 0.802 0.588 0.917 0.500 CB 1.346 13 residues pruned to eliminate duplicates Z: 7 5.596 1.838 0.720 0.504 0.667 0.500 CA 1.080 7 residues pruned to eliminate duplicates Z: 9 7.044 1.662 0.727 0.518 0.750 0.750 CB 1.137 Z: 11 13.030 1.943 1.006 0.613 0.900 0.700 CA 1.055 11 residues pruned to eliminate duplicates Z: 12 15.962 1.851 1.029 0.618 0.909 0.636 CB 1.260 12 residues pruned to eliminate duplicates Z: 7 2.889 1.403 0.837 0.505 0.833 0.500 CA 0.547 7 residues pruned to eliminate duplicates Z: 21 15.491 1.802 0.699 0.570 0.850 0.650 CA 1.244 21 residues pruned to eliminate duplicates Z: 40 20.841 2.027 0.547 0.330 0.897 0.487 CA 1.428 40 residues pruned to eliminate duplicates Z: 9 3.847 1.591 0.464 0.260 0.625 0.375 CB 1.228 9 residues pruned to eliminate duplicates Z: 6 4.038 1.521 0.051 0.828 1.000 1.000 CA 0.851 6 residues pruned to eliminate duplicates Z: 7 8.192 1.876 0.762 0.555 1.000 0.500 CB 0.959 7 residues pruned to eliminate duplicates Z: 52 28.464 1.970 0.676 0.475 0.922 0.647 CA 1.344 52 residues pruned to eliminate duplicates Z: 7 10.077 1.765 1.116 0.687 0.833 0.500 CB 1.114 Z: 17 6.574 1.622 0.391 0.313 0.750 0.500 CB 1.195 17 residues pruned to eliminate duplicates Z: 87 39.512 2.110 0.587 0.457 0.919 0.535 CA 1.447 87 residues pruned to eliminate duplicates Z: 8 11.378 1.729 0.472 0.872 1.000 0.714 CA 1.231 8 residues pruned to eliminate duplicates Z: 28 12.818 1.853 0.483 0.455 0.926 0.481 CB 1.014 28 residues pruned to eliminate duplicates Z: 10 11.547 1.871 0.649 0.524 0.889 0.556 CB 1.371 9 residues pruned to eliminate duplicates Z: 14 13.662 1.841 0.725 0.533 0.923 0.615 CA 1.251 14 residues pruned to eliminate duplicates Z: 76 42.238 2.107 0.711 0.474 0.933 0.667 CA 1.488 76 residues pruned to eliminate duplicates Z: 9 5.405 1.756 0.328 0.289 0.750 0.625 N 1.385 9 residues pruned to eliminate duplicates Z: 15 17.369 1.809 1.069 0.596 0.786 0.571 CA 1.440 15 residues pruned to eliminate duplicates Z: 25 26.533 2.109 0.720 0.542 0.958 0.583 CA 1.495 25 residues pruned to eliminate duplicates Z: 13 3.955 1.740 0.290 0.263 0.667 0.500 CA 1.001 13 residues pruned to eliminate duplicates Z: 47 27.283 1.960 0.682 0.501 0.891 0.565 CA 1.368 48 residues pruned to eliminate duplicates Z: 13 16.653 2.061 0.740 0.573 0.917 0.667 CA 1.363 13 residues pruned to eliminate duplicates Z: 25 25.771 2.002 0.804 0.557 1.000 0.667 CA 1.377 25 residues pruned to eliminate duplicates Z: 11 9.505 1.671 0.375 0.612 1.000 0.300 CB 1.177 Z: 7 3.843 1.398 -0.009 0.703 1.000 0.833 O 0.941 Z: 10 10.350 1.838 0.466 0.656 0.889 0.556 CA 1.246 10 residues pruned to eliminate duplicates Z: 7 3.653 1.460 0.160 0.376 0.833 0.333 N 1.207 7 residues pruned to eliminate duplicates Z: 6 3.285 1.571 -0.027 0.649 0.800 0.800 N 1.046 Z: 18 18.291 2.059 0.416 0.545 1.000 0.824 CA 1.456 18 residues pruned to eliminate duplicates Z: 10 5.795 1.578 0.415 0.520 0.778 0.556 CB 1.090 10 residues pruned to eliminate duplicates Z: 6 3.746 1.499 0.149 0.680 0.800 0.600 CA 1.031 Z: 46 30.635 1.994 0.744 0.561 0.911 0.578 CA 1.358 46 residues pruned to eliminate duplicates Z: 7 3.800 1.587 0.017 0.465 1.000 0.500 C 0.996 Z: 10 7.862 1.689 0.476 0.499 1.000 0.778 CB 1.052 Z: 10 16.943 2.070 0.603 0.703 1.000 0.778 CA 1.415 10 residues pruned to eliminate duplicates Z: 109 48.455 2.099 0.702 0.459 0.935 0.565 CA 1.455 109 residues pruned to eliminate duplicates Z: 15 11.257 1.717 0.463 0.522 0.929 0.500 CA 1.262 15 residues pruned to eliminate duplicates Z: 37 18.015 1.913 0.605 0.392 0.861 0.556 CA 1.273 37 residues pruned to eliminate duplicates Z: 54 38.743 2.102 0.778 0.502 0.906 0.585 CB 1.569 54 residues pruned to eliminate duplicates Z: 7 6.932 1.924 0.284 0.530 0.833 0.500 CB 1.335 6 residues pruned to eliminate duplicates Z: 12 10.357 1.708 0.584 0.677 0.909 0.727 CB 1.079 12 residues pruned to eliminate duplicates Z: 15 12.940 1.918 0.580 0.360 0.857 0.429 CB 1.549 15 residues pruned to eliminate duplicates Z: 11 8.196 1.816 0.266 0.498 0.900 0.400 CA 1.256 11 residues pruned to eliminate duplicates Z: 16 7.352 1.438 0.538 0.273 0.867 0.400 O 1.282 16 residues pruned to eliminate duplicates Z: 12 12.428 1.757 0.516 0.630 0.909 0.818 CA 1.369 5 residues pruned to eliminate duplicates Z: 19 11.409 1.819 0.671 0.392 0.889 0.444 CB 1.115 18 residues pruned to eliminate duplicates Z: 8 3.751 1.650 0.313 0.233 0.714 0.429 CA 1.249 8 residues pruned to eliminate duplicates Z: 12 11.509 1.836 0.597 0.457 0.909 0.455 CB 1.361 12 residues pruned to eliminate duplicates Z: 12 8.404 1.817 0.863 0.456 0.818 0.455 CB 0.958 18 residues pruned to eliminate duplicates Z: 38 26.613 2.036 0.561 0.490 0.946 0.649 CB 1.470 38 residues pruned to eliminate duplicates Z: 11 10.425 1.750 0.660 0.598 0.800 0.600 CA 1.293 11 residues pruned to eliminate duplicates Z: 6 4.276 1.779 -0.009 0.776 1.000 0.800 CB 0.851 Z: 41 28.565 2.024 0.678 0.555 0.825 0.650 CA 1.528 41 residues pruned to eliminate duplicates Z: 10 12.072 2.084 0.862 0.587 0.778 0.556 CB 1.227 10 residues pruned to eliminate duplicates Z: 18 17.848 2.067 0.799 0.518 0.824 0.588 CB 1.389 18 residues pruned to eliminate duplicates 6 1.799 1.035 0.764 0.289 0.800 0.600 C 0.698 ? Z: 7 4.619 1.678 0.064 0.447 0.833 0.333 N 1.339 Z: 6 2.667 1.470 -0.090 0.494 0.800 0.600 CB 1.121 Z: 14 8.237 1.809 0.469 0.439 0.846 0.462 CB 1.081 14 residues pruned to eliminate duplicates Z: 12 6.981 1.738 -0.099 0.702 1.000 0.636 CB 1.118 11 residues pruned to eliminate duplicates 6 1.913 1.592 0.793 0.581 0.800 0.400 CB 0.346 ? Z: 37 24.149 2.087 0.673 0.480 0.861 0.694 CB 1.365 37 residues pruned to eliminate duplicates Z: 12 18.345 2.079 1.013 0.614 0.909 0.818 CB 1.305 12 residues pruned to eliminate duplicates Z: 71 46.394 2.133 0.785 0.535 0.943 0.629 CA 1.492 71 residues pruned to eliminate duplicates Z: 22 21.746 2.052 1.008 0.569 0.810 0.667 CA 1.331 22 residues pruned to eliminate duplicates Z: 11 5.801 1.612 0.054 0.570 0.900 0.500 CB 1.122 Z: 14 4.935 1.684 0.311 0.245 0.692 0.462 CB 1.201 14 residues pruned to eliminate duplicates Z: 48 31.801 1.987 0.812 0.517 0.915 0.574 CA 1.386 48 residues pruned to eliminate duplicates Z: 30 20.453 1.915 0.689 0.474 0.966 0.759 CA 1.249 30 residues pruned to eliminate duplicates Z: 39 18.890 1.956 0.484 0.398 0.895 0.474 CA 1.314 39 residues pruned to eliminate duplicates Z: 20 12.222 1.844 0.680 0.438 0.789 0.526 CB 1.222 20 residues pruned to eliminate duplicates Z: 8 4.410 1.509 0.422 0.414 0.857 0.286 N 0.991 Z: 46 22.015 2.005 0.575 0.384 0.933 0.556 CA 1.259 46 residues pruned to eliminate duplicates Z: 11 11.643 1.959 0.587 0.530 0.900 0.600 CB 1.276 12 residues pruned to eliminate duplicates Z: 9 2.826 1.509 0.214 0.271 0.875 0.375 CB 0.808 9 residues pruned to eliminate duplicates Z: 9 4.553 1.810 0.671 0.465 0.750 0.625 CB 0.736 9 residues pruned to eliminate duplicates Z: 19 7.482 1.639 0.350 0.374 0.833 0.611 CB 1.094 19 residues pruned to eliminate duplicates Z: 7 8.137 1.837 -0.089 0.782 1.000 0.667 C 1.548 5 residues pruned to eliminate duplicates Z: 12 6.383 1.464 0.579 0.487 0.909 0.545 CA 0.928 12 residues pruned to eliminate duplicates Z: 17 10.790 1.893 0.560 0.341 0.938 0.438 CB 1.159 17 residues pruned to eliminate duplicates Z: 8 9.518 1.902 0.392 0.498 0.857 0.571 CB 1.588 8 residues pruned to eliminate duplicates Z: 27 15.412 1.901 0.479 0.449 0.923 0.654 CB 1.227 28 residues pruned to eliminate duplicates Z: 10 4.242 1.614 -0.206 0.627 0.889 0.444 CB 1.101 Z: 6 4.733 1.794 0.655 0.474 0.600 0.600 CB 1.219 Z: 15 14.526 1.837 0.810 0.618 1.000 0.714 CA 1.045 15 residues pruned to eliminate duplicates Z: 63 38.784 2.125 0.750 0.491 0.871 0.565 CA 1.535 63 residues pruned to eliminate duplicates Z: 10 6.743 1.801 0.480 0.538 0.778 0.556 CA 1.045 10 residues pruned to eliminate duplicates Z: 6 5.271 1.730 0.208 0.813 0.800 0.400 CA 1.074 5 residues pruned to eliminate duplicates Z: 8 9.332 1.819 0.030 0.845 1.000 1.000 CB 1.400 Z: 19 13.423 2.011 0.319 0.444 0.889 0.333 CB 1.421 19 residues pruned to eliminate duplicates Z: 6 3.773 1.539 0.419 0.308 1.000 0.600 CA 0.956 Z: 21 16.841 1.888 0.585 0.554 0.950 0.600 CA 1.257 25 residues pruned to eliminate duplicates Z: 10 13.251 1.795 0.508 0.815 1.000 0.444 CB 1.241 12 residues pruned to eliminate duplicates Z: 7 6.019 1.747 0.234 0.414 1.000 0.500 C 1.246 Z: 10 7.548 1.755 0.543 0.492 1.000 0.556 CB 0.936 10 residues pruned to eliminate duplicates Z: 11 4.977 1.770 0.039 0.594 0.700 0.600 CB 1.117 Z: 41 21.474 2.070 0.526 0.435 0.825 0.500 CB 1.394 41 residues pruned to eliminate duplicates Z: 30 34.837 2.184 0.791 0.572 0.966 0.655 CA 1.598 30 residues pruned to eliminate duplicates Z: 7 8.236 1.985 0.496 0.595 0.833 0.667 CA 1.240 7 residues pruned to eliminate duplicates Z: 10 5.485 1.583 0.364 0.379 0.778 0.556 CB 1.237 Z: 14 15.098 1.879 0.703 0.685 0.923 0.692 CB 1.196 14 residues pruned to eliminate duplicates Z: 10 6.688 1.711 0.298 0.549 0.778 0.556 CB 1.231 10 residues pruned to eliminate duplicates Z: 65 41.955 2.086 0.815 0.541 0.906 0.672 CA 1.468 65 residues pruned to eliminate duplicates Z: 87 41.660 2.093 0.661 0.478 0.919 0.616 CA 1.438 95 residues pruned to eliminate duplicates Z: 21 16.298 1.787 0.525 0.679 0.850 0.600 CB 1.334 10 residues pruned to eliminate duplicates Z: 24 15.265 1.950 0.479 0.411 0.826 0.565 CB 1.467 24 residues pruned to eliminate duplicates Z: 6 4.551 1.362 0.653 0.857 1.000 0.800 CB 0.666 6 residues pruned to eliminate duplicates Z: 6 2.792 1.444 -0.061 0.590 0.800 0.800 CB 1.057 4 residues pruned to eliminate duplicates Z: 10 13.542 1.828 0.605 0.677 0.889 0.778 CB 1.471 8 residues pruned to eliminate duplicates Z: 11 5.967 1.614 0.052 0.539 0.900 0.600 CB 1.188 6 residues pruned to eliminate duplicates Z: 8 10.329 1.665 0.855 0.693 0.857 0.714 CA 1.236 8 residues pruned to eliminate duplicates Z: 6 15.429 2.016 1.241 0.891 1.000 1.000 CB 1.098 8 residues pruned to eliminate duplicates Z: 36 18.956 1.890 0.563 0.450 0.857 0.514 CB 1.332 36 residues pruned to eliminate duplicates Z: 12 7.599 1.536 0.481 0.538 0.909 0.818 CB 1.067 12 residues pruned to eliminate duplicates Z: 14 13.520 1.791 0.922 0.579 0.846 0.692 CA 1.193 14 residues pruned to eliminate duplicates Z: 12 8.962 1.850 0.544 0.490 0.727 0.636 CB 1.314 Z: 14 9.173 1.886 0.546 0.425 0.846 0.462 CA 1.115 15 residues pruned to eliminate duplicates Z: 6 3.072 1.542 0.343 0.482 0.600 0.600 O 1.127 Z: 9 3.641 1.392 0.538 0.244 0.875 0.250 C 0.924 Z: 6 5.614 1.450 0.491 0.836 0.800 0.800 CA 1.087 6 residues pruned to eliminate duplicates Z: 9 4.925 1.708 0.339 0.433 0.750 0.625 CB 1.088 9 residues pruned to eliminate duplicates Z: 7 2.949 1.265 0.371 0.750 1.000 0.833 CB 0.555 Z: 27 21.997 1.945 0.806 0.507 0.885 0.769 CA 1.378 27 residues pruned to eliminate duplicates Z: 85 36.046 1.972 0.688 0.455 0.929 0.655 CB 1.333 85 residues pruned to eliminate duplicates Z: 13 8.060 1.574 0.529 0.467 1.000 0.417 CB 1.000 12 residues pruned to eliminate duplicates Z: 20 21.879 2.073 0.567 0.667 0.947 0.842 CA 1.397 20 residues pruned to eliminate duplicates Z: 31 23.433 1.976 0.853 0.520 0.867 0.600 CA 1.323 31 residues pruned to eliminate duplicates Z: 8 6.485 1.501 0.534 0.549 0.857 0.429 CA 1.185 Z: 20 17.822 1.938 0.598 0.604 0.895 0.737 CA 1.337 20 residues pruned to eliminate duplicates Z: 35 24.853 1.971 0.720 0.512 0.941 0.618 CB 1.320 35 residues pruned to eliminate duplicates Z: 8 6.982 1.648 0.262 0.594 1.000 0.571 CB 1.160 7 residues pruned to eliminate duplicates Z: 28 28.481 2.031 0.878 0.592 0.963 0.593 CA 1.367 28 residues pruned to eliminate duplicates Z: 22 13.393 1.834 0.860 0.449 0.857 0.667 CB 1.053 22 residues pruned to eliminate duplicates Z: 7 7.445 1.488 0.570 0.846 0.833 0.500 C 1.159 Z: 8 8.290 1.589 0.663 0.815 1.000 0.429 CA 0.902 8 residues pruned to eliminate duplicates Z: 19 12.655 1.828 0.645 0.428 0.833 0.500 CA 1.283 26 residues pruned to eliminate duplicates Z: 59 36.710 2.098 0.704 0.496 0.948 0.621 CB 1.427 59 residues pruned to eliminate duplicates Z: 15 9.166 1.688 0.585 0.557 0.786 0.571 CB 1.103 15 residues pruned to eliminate duplicates Z: 59 33.789 2.069 0.655 0.444 0.966 0.621 CA 1.421 59 residues pruned to eliminate duplicates Z: 9 5.446 1.563 0.194 0.603 0.875 0.625 CB 1.069 Z: 6 9.882 1.932 0.612 0.610 1.000 0.800 CA 1.278 6 residues pruned to eliminate duplicates Z: 27 22.686 1.979 0.843 0.595 0.846 0.654 CA 1.316 27 residues pruned to eliminate duplicates Z: 20 9.302 1.818 0.412 0.370 0.947 0.474 CB 1.008 20 residues pruned to eliminate duplicates Z: 6 3.037 1.473 0.203 0.375 0.800 0.600 C 1.095 Z: 8 2.239 1.574 -0.055 0.305 0.714 0.429 CA 0.989 Z: 23 14.662 1.886 0.727 0.429 0.864 0.500 CB 1.197 23 residues pruned to eliminate duplicates Z: 9 4.783 1.775 -0.009 0.515 0.875 0.625 CB 1.083 8 residues pruned to eliminate duplicates Z: 17 20.520 1.969 0.753 0.602 0.875 0.562 CA 1.541 17 residues pruned to eliminate duplicates Z: 36 26.010 2.117 0.648 0.463 0.914 0.686 CA 1.432 37 residues pruned to eliminate duplicates Z: 22 21.619 1.932 0.764 0.550 0.952 0.810 CA 1.384 22 residues pruned to eliminate duplicates Z: 35 27.170 1.866 0.804 0.604 0.882 0.676 CB 1.421 35 residues pruned to eliminate duplicates Z: 28 16.848 1.774 0.735 0.454 0.889 0.667 CA 1.242 28 residues pruned to eliminate duplicates Z: 25 13.416 1.888 0.741 0.367 0.833 0.417 CA 1.153 25 residues pruned to eliminate duplicates Z: 12 5.816 1.800 0.050 0.573 0.818 0.455 CB 1.057 11 residues pruned to eliminate duplicates Z: 27 22.059 1.934 0.864 0.463 0.962 0.731 CA 1.296 27 residues pruned to eliminate duplicates Z: 106 48.651 2.119 0.713 0.470 0.914 0.600 CA 1.474 106 residues pruned to eliminate duplicates Z: 7 3.510 1.229 0.194 0.628 1.000 0.833 C 0.866 Z: 20 17.200 1.948 0.868 0.508 0.842 0.632 CA 1.276 43 residues pruned to eliminate duplicates Z: 14 10.442 1.842 0.452 0.423 0.923 0.538 CB 1.270 14 residues pruned to eliminate duplicates Z: 14 11.180 1.881 0.442 0.571 0.923 0.538 CB 1.157 14 residues pruned to eliminate duplicates Z: 12 16.107 2.065 0.903 0.468 0.909 0.545 CA 1.405 12 residues pruned to eliminate duplicates Z: 7 4.221 1.517 0.030 0.600 0.833 0.500 CB 1.204 5 residues pruned to eliminate duplicates Z: 24 21.058 1.837 0.942 0.576 0.913 0.652 CA 1.253 24 residues pruned to eliminate duplicates Z: 31 20.075 1.905 0.695 0.420 0.900 0.600 CA 1.371 31 residues pruned to eliminate duplicates Z: 10 7.847 1.661 0.685 0.607 0.778 0.667 CB 1.085 10 residues pruned to eliminate duplicates Z: 16 14.426 1.688 0.664 0.530 0.933 0.600 N 1.380 Z: 114 49.635 2.090 0.682 0.474 0.912 0.611 CA 1.497 113 residues pruned to eliminate duplicates Z: 8 5.772 1.706 -0.086 0.568 1.000 0.429 CB 1.310 13 residues pruned to eliminate duplicates Z: 22 20.995 2.041 0.648 0.557 0.857 0.667 CB 1.503 22 residues pruned to eliminate duplicates Z: 34 23.837 2.024 0.802 0.439 0.909 0.727 CA 1.333 34 residues pruned to eliminate duplicates Z: 9 5.070 1.622 0.201 0.510 0.750 0.500 CB 1.215 9 residues pruned to eliminate duplicates Z: 39 29.451 1.973 0.809 0.549 0.868 0.579 CA 1.469 39 residues pruned to eliminate duplicates Z: 7 6.228 1.700 0.208 0.594 0.833 0.500 O 1.358 7 residues pruned to eliminate duplicates Z: 8 7.474 1.653 0.396 0.816 1.000 0.714 CA 0.930 8 residues pruned to eliminate duplicates Z: 9 14.143 1.820 0.814 0.754 1.000 0.875 CA 1.208 9 residues pruned to eliminate duplicates Z: 8 8.425 1.607 1.181 0.458 0.857 0.571 CA 1.106 8 residues pruned to eliminate duplicates Z: 12 7.397 1.758 0.175 0.537 0.909 0.455 CB 1.145 13 residues pruned to eliminate duplicates Z: 6 3.885 1.402 -0.094 0.683 1.000 0.800 C 1.157 Z: 81 44.154 2.108 0.717 0.489 0.938 0.625 CA 1.471 81 residues pruned to eliminate duplicates Z: 6 2.501 1.599 -0.037 0.297 0.800 0.600 N 1.139 Z: 6 3.851 1.580 0.578 0.431 0.800 0.600 CA 0.928 6 residues pruned to eliminate duplicates Z: 6 3.756 1.503 0.360 0.355 1.000 0.600 CB 0.961 Z: 13 10.117 1.846 0.852 0.513 0.833 0.583 CA 1.012 13 residues pruned to eliminate duplicates Z: 22 17.345 2.015 0.567 0.411 0.905 0.524 CA 1.454 22 residues pruned to eliminate duplicates Z: 15 11.094 1.736 0.724 0.490 0.929 0.571 CB 1.078 15 residues pruned to eliminate duplicates Z: 8 10.742 1.906 0.583 0.836 1.000 0.857 CB 1.007 Z: 41 32.345 2.011 0.699 0.615 0.950 0.650 CA 1.413 42 residues pruned to eliminate duplicates Z: 7 7.952 1.721 0.343 0.682 0.833 0.667 N 1.426 9 residues pruned to eliminate duplicates Z: 27 21.336 2.020 0.517 0.502 0.885 0.577 CA 1.541 27 residues pruned to eliminate duplicates Z: 7 6.247 1.864 -0.199 0.638 1.000 0.500 CB 1.500 7 residues pruned to eliminate duplicates Z: 7 4.545 1.479 0.221 0.699 0.833 0.667 N 1.029 Z: 9 4.542 1.687 0.456 0.414 0.750 0.375 CB 0.954 9 residues pruned to eliminate duplicates Z: 9 7.460 1.709 0.108 0.548 1.000 0.750 C 1.329 9 residues pruned to eliminate duplicates Z: 30 23.472 1.994 0.854 0.461 0.828 0.586 CA 1.483 30 residues pruned to eliminate duplicates Z: 14 7.093 1.725 0.347 0.286 0.846 0.308 CB 1.273 14 residues pruned to eliminate duplicates Z: 10 4.359 1.743 0.412 0.476 0.667 0.556 CB 0.908 10 residues pruned to eliminate duplicates Z: 6 13.188 2.012 1.176 0.641 0.800 0.600 N 1.476 6 residues pruned to eliminate duplicates Z: 40 25.937 1.964 0.636 0.465 0.949 0.538 CA 1.412 40 residues pruned to eliminate duplicates Z: 7 3.373 1.622 -0.089 0.382 0.833 0.167 N 1.267 Z: 9 2.697 1.339 0.409 0.398 0.625 0.625 CB 0.900 Z: 7 7.066 1.874 0.161 0.641 1.000 0.667 C 1.161 7 residues pruned to eliminate duplicates Z: 7 2.756 1.840 0.557 0.258 0.667 0.333 CB 0.777 7 residues pruned to eliminate duplicates Z: 9 14.545 1.976 0.814 0.783 1.000 0.625 CA 1.119 9 residues pruned to eliminate duplicates Z: 22 21.746 1.961 1.077 0.559 0.857 0.667 CB 1.284 22 residues pruned to eliminate duplicates Z: 25 19.089 1.882 0.871 0.624 0.875 0.667 CA 1.125 25 residues pruned to eliminate duplicates Z: 66 40.127 2.056 0.781 0.510 0.923 0.538 CA 1.458 66 residues pruned to eliminate duplicates Z: 7 2.656 1.493 0.607 0.242 0.667 0.500 CB 0.913 Z: 6 2.371 1.394 0.571 0.300 0.600 0.400 CA 1.009 Z: 29 12.776 1.829 0.559 0.341 0.786 0.571 CB 1.282 29 residues pruned to eliminate duplicates Z: 51 37.462 2.137 0.786 0.523 0.880 0.620 CA 1.541 51 residues pruned to eliminate duplicates Z: 29 21.167 2.011 0.629 0.432 0.893 0.464 CA 1.467 29 residues pruned to eliminate duplicates Z: 6 3.200 1.682 -0.392 0.878 1.000 1.000 CB 1.015 5 residues pruned to eliminate duplicates Z: 7 4.572 1.742 -0.232 0.827 0.833 0.667 C 1.262 5 residues pruned to eliminate duplicates Z: 53 22.819 1.957 0.364 0.465 0.865 0.519 CA 1.419 53 residues pruned to eliminate duplicates Z: 6 9.592 1.792 0.469 0.599 1.000 0.600 CA 1.483 6 residues pruned to eliminate duplicates Z: 7 5.884 1.662 0.531 0.671 0.833 0.667 CB 0.968 6 residues pruned to eliminate duplicates Z: 40 24.278 1.958 0.666 0.517 0.897 0.718 CA 1.306 40 residues pruned to eliminate duplicates Z: 15 10.486 1.846 0.526 0.601 0.786 0.643 CA 1.150 15 residues pruned to eliminate duplicates Z: 6 3.005 1.666 0.499 0.575 0.800 0.600 CA 0.626 Z: 8 4.092 1.579 -0.317 0.689 1.000 0.714 C 1.207 8 residues pruned to eliminate duplicates Z: 8 9.040 2.179 0.608 0.377 0.714 0.714 CA 1.556 8 residues pruned to eliminate duplicates Z: 14 8.065 1.913 0.391 0.438 0.846 0.462 CB 1.059 14 residues pruned to eliminate duplicates Z: 12 17.678 1.951 0.721 0.668 1.000 0.818 CA 1.359 12 residues pruned to eliminate duplicates Z: 8 7.009 1.839 0.119 0.496 1.000 0.857 CB 1.292 8 residues pruned to eliminate duplicates Z: 10 8.949 1.903 0.550 0.403 0.778 0.444 CA 1.440 10 residues pruned to eliminate duplicates Z: 10 8.567 1.786 0.464 0.621 0.889 0.667 CA 1.097 10 residues pruned to eliminate duplicates Z: 6 2.253 1.719 0.238 0.145 0.800 0.600 CB 0.917 Z: 8 4.522 1.437 0.346 0.429 0.857 0.429 CB 1.110 Z: 15 13.331 1.869 0.686 0.569 0.929 0.571 CB 1.139 15 residues pruned to eliminate duplicates Z: 6 4.282 1.774 -0.303 0.659 1.000 1.000 CB 1.336 Z: 21 8.307 1.582 0.479 0.359 0.800 0.350 CA 1.155 21 residues pruned to eliminate duplicates Z: 14 6.648 1.561 0.079 0.551 0.923 0.769 CB 1.128 14 residues pruned to eliminate duplicates Z: 59 29.505 1.931 0.675 0.522 0.828 0.552 CA 1.416 59 residues pruned to eliminate duplicates Z: 14 8.405 1.776 0.531 0.509 0.846 0.769 CB 1.004 14 residues pruned to eliminate duplicates Z: 8 3.625 1.452 0.207 0.344 0.857 0.571 CB 1.080 Z: 16 13.994 1.853 0.885 0.509 0.800 0.533 CA 1.282 16 residues pruned to eliminate duplicates Z: 14 14.178 1.932 0.521 0.530 0.923 0.615 CA 1.407 11 residues pruned to eliminate duplicates Z: 39 20.594 1.934 0.456 0.433 0.921 0.579 CB 1.380 39 residues pruned to eliminate duplicates Z: 8 3.997 1.605 0.541 0.327 0.714 0.429 CB 1.034 Z: 29 8.360 1.705 0.529 0.282 0.786 0.321 CB 0.986 13 residues pruned to eliminate duplicates Z: 11 9.921 1.791 0.891 0.711 1.000 0.700 CA 0.765 11 residues pruned to eliminate duplicates Z: 19 4.950 1.632 0.456 0.291 0.722 0.333 CB 0.859 19 residues pruned to eliminate duplicates Z: 8 8.268 2.089 0.598 0.350 0.857 0.714 CB 1.286 8 residues pruned to eliminate duplicates Z: 11 5.591 1.555 0.568 0.412 0.700 0.500 CB 1.136 Z: 21 11.576 1.659 0.640 0.406 0.900 0.600 CA 1.167 21 residues pruned to eliminate duplicates Z: 13 5.534 1.438 0.564 0.289 0.833 0.333 CB 1.080 13 residues pruned to eliminate duplicates Z: 92 44.691 2.109 0.711 0.489 0.912 0.549 CA 1.440 92 residues pruned to eliminate duplicates Z: 50 23.269 1.959 0.492 0.441 0.878 0.592 CB 1.378 50 residues pruned to eliminate duplicates Z: 18 15.472 1.862 0.636 0.529 1.000 0.588 CA 1.198 18 residues pruned to eliminate duplicates Z: 41 24.490 2.011 0.566 0.413 0.925 0.425 CB 1.456 41 residues pruned to eliminate duplicates Z: 31 25.069 1.914 0.732 0.567 0.900 0.700 CA 1.438 31 residues pruned to eliminate duplicates 6 1.771 1.298 0.835 0.446 0.800 0.600 CB 0.439 ? Z: 9 6.439 1.575 0.386 0.595 1.000 0.500 CB 0.952 Z: 19 13.618 1.993 0.670 0.408 0.778 0.500 CB 1.366 19 residues pruned to eliminate duplicates Z: 8 5.650 1.576 0.696 0.527 0.857 0.571 N 0.908 Z: 8 5.192 1.569 0.563 0.654 0.857 0.714 CB 0.809 7 residues pruned to eliminate duplicates Z: 21 24.549 2.096 0.608 0.555 1.000 0.550 CA 1.543 21 residues pruned to eliminate duplicates Z: 13 4.320 1.584 0.220 0.294 0.667 0.500 CA 1.219 13 residues pruned to eliminate duplicates Z: 12 6.898 1.701 0.641 0.469 0.727 0.636 CA 1.058 12 residues pruned to eliminate duplicates Z: 9 3.849 1.648 0.035 0.311 0.875 0.500 CA 1.124 9 residues pruned to eliminate duplicates Z: 8 4.521 1.686 -0.159 0.599 0.857 0.714 CB 1.280 3 residues pruned to eliminate duplicates Z: 26 12.341 1.623 0.548 0.439 0.880 0.600 CB 1.190 26 residues pruned to eliminate duplicates Z: 49 29.389 1.936 0.642 0.515 0.958 0.771 CA 1.372 49 residues pruned to eliminate duplicates Z: 6 4.520 1.531 -0.022 0.749 1.000 0.800 O 1.082 Z: 9 3.740 1.381 0.346 0.343 1.000 0.250 N 0.844 6 1.329 1.593 -0.399 0.495 0.800 0.800 CB 0.780 ? Z: 7 3.947 1.561 0.402 0.789 0.667 0.667 CB 0.857 7 residues pruned to eliminate duplicates Z: 9 4.455 1.687 0.083 0.474 1.000 0.750 CB 0.885 6 residues pruned to eliminate duplicates Z: 8 4.215 1.496 0.165 0.407 1.000 0.714 CB 1.007 Z: 10 2.289 1.394 -0.082 0.383 0.889 0.444 CB 0.760 Z: 7 2.573 1.391 0.052 0.476 0.667 0.667 O 1.103 7 residues pruned to eliminate duplicates Z: 6 4.927 1.661 0.746 0.479 0.800 0.800 CA 0.970 Z: 6 4.795 1.702 -0.196 0.753 1.000 0.600 O 1.251 7 residues pruned to eliminate duplicates Z: 10 10.943 1.764 1.028 0.661 0.889 0.778 CB 0.988 17 residues pruned to eliminate duplicates Z: 8 5.606 1.636 0.572 0.378 0.714 0.429 O 1.313 Z: 16 15.495 1.941 0.560 0.570 0.933 0.733 CB 1.323 16 residues pruned to eliminate duplicates Z: 9 6.717 1.633 0.473 0.677 1.000 0.625 CB 0.839 Z: 8 5.346 1.698 0.455 0.576 0.857 0.857 CB 0.887 7 residues pruned to eliminate duplicates Z: 9 12.123 1.720 0.822 0.620 0.875 0.875 CB 1.396 9 residues pruned to eliminate duplicates Z: 17 13.906 1.928 0.568 0.461 0.938 0.625 CB 1.276 17 residues pruned to eliminate duplicates Z: 15 19.338 2.042 0.600 0.537 0.929 0.643 CA 1.643 15 residues pruned to eliminate duplicates Z: 32 17.227 1.981 0.520 0.376 0.806 0.452 CA 1.454 32 residues pruned to eliminate duplicates Z: 14 6.755 1.703 0.947 0.493 0.692 0.615 CB 0.822 14 residues pruned to eliminate duplicates Z: 10 4.469 1.634 -0.029 0.573 0.778 0.667 CB 1.125 8 residues pruned to eliminate duplicates Z: 21 22.387 2.020 0.971 0.498 0.900 0.550 CA 1.400 21 residues pruned to eliminate duplicates Z: 22 15.982 1.910 0.731 0.475 0.905 0.619 CA 1.196 22 residues pruned to eliminate duplicates 7 1.834 1.394 0.167 0.506 0.833 0.500 CB 0.549 ? Z: 9 16.308 2.099 0.441 0.735 1.000 0.500 CB 1.543 9 residues pruned to eliminate duplicates Z: 6 4.962 1.705 0.319 0.437 0.800 0.800 O 1.316 5 residues pruned to eliminate duplicates Z: 11 7.507 1.478 0.788 0.389 0.800 0.700 N 1.263 11 residues pruned to eliminate duplicates Z: 7 4.275 1.785 0.869 0.435 0.667 0.667 CB 0.840 7 residues pruned to eliminate duplicates Z: 21 22.973 2.078 1.059 0.547 0.900 0.700 CA 1.274 21 residues pruned to eliminate duplicates Z: 6 4.710 1.525 0.483 0.521 0.800 0.400 N 1.140 Z: 11 11.376 2.029 0.544 0.554 0.900 0.200 CA 1.210 11 residues pruned to eliminate duplicates Z: 36 16.153 1.862 0.549 0.393 0.886 0.514 CB 1.197 36 residues pruned to eliminate duplicates 6 1.416 1.333 0.271 0.196 0.600 0.400 CB 0.895 ? Z: 11 5.949 1.685 -0.109 0.675 0.800 0.700 CB 1.333 11 residues pruned to eliminate duplicates Z: 19 13.302 1.843 0.510 0.438 0.944 0.556 CB 1.272 19 residues pruned to eliminate duplicates Z: 11 5.319 1.849 0.368 0.213 0.800 0.500 CB 1.167 17 residues pruned to eliminate duplicates Z: 6 3.645 1.489 -0.182 0.612 1.000 0.600 CB 1.203 Z: 9 8.727 1.660 0.806 0.487 1.000 0.625 N 1.042 Z: 8 16.589 2.088 0.428 0.801 1.000 0.714 CB 1.617 8 residues pruned to eliminate duplicates Z: 6 3.771 1.189 0.383 0.539 1.000 0.600 N 0.987 5 residues pruned to eliminate duplicates Z: 21 6.106 1.664 0.261 0.335 0.700 0.500 CB 1.113 21 residues pruned to eliminate duplicates Z: 15 18.150 1.947 0.903 0.679 0.929 0.714 CA 1.196 15 residues pruned to eliminate duplicates Z: 24 18.557 1.952 0.761 0.467 0.826 0.565 CB 1.408 24 residues pruned to eliminate duplicates Z: 9 2.491 1.341 0.260 0.241 0.750 0.500 CB 0.939 9 residues pruned to eliminate duplicates Z: 8 8.714 1.907 0.480 0.548 1.000 0.429 CA 1.113 8 residues pruned to eliminate duplicates Z: 8 6.999 1.739 0.190 0.645 1.000 0.857 CB 1.117 8 residues pruned to eliminate duplicates Z: 9 5.715 1.417 0.399 0.471 1.000 0.750 CB 1.050 9 residues pruned to eliminate duplicates Z: 11 8.380 1.916 0.511 0.513 0.800 0.700 CB 1.130 11 residues pruned to eliminate duplicates 8 1.934 1.484 0.186 0.221 0.714 0.286 CA 0.806 ? Z: 70 33.305 1.997 0.663 0.445 0.913 0.580 CA 1.400 70 residues pruned to eliminate duplicates Z: 8 5.076 1.514 0.192 0.553 0.857 0.571 O 1.178 7 residues pruned to eliminate duplicates Z: 11 10.010 2.148 0.425 0.452 0.800 0.600 CA 1.357 11 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 10.931 1.904 0.875 0.548 0.750 0.625 CB 1.377 10 residues pruned to eliminate duplicates Z: 7 5.371 1.432 0.702 0.363 1.000 0.833 N 1.043 6 residues pruned to eliminate duplicates Z: 6 3.028 1.646 0.557 0.284 0.800 0.400 CB 0.843 6 residues pruned to eliminate duplicates Z: 19 6.358 1.753 0.551 0.220 0.667 0.389 CB 1.149 15 residues pruned to eliminate duplicates Z: 6 6.248 1.807 0.779 0.484 0.800 0.000 CA 1.105 6 residues pruned to eliminate duplicates Z: 9 4.859 1.970 0.136 0.250 0.750 0.250 CB 1.364 9 residues pruned to eliminate duplicates Z: 45 19.708 1.944 0.547 0.451 0.886 0.591 CB 1.173 50 residues pruned to eliminate duplicates Z: 6 4.147 1.263 0.603 0.378 1.000 1.000 CA 1.043 Z: 8 10.134 1.764 0.723 0.752 0.857 0.857 CA 1.174 8 residues pruned to eliminate duplicates Z: 16 12.131 1.822 0.768 0.423 0.867 0.667 CA 1.216 16 residues pruned to eliminate duplicates Z: 18 10.799 1.843 0.548 0.406 0.824 0.412 CB 1.230 18 residues pruned to eliminate duplicates Z: 17 12.195 1.819 0.546 0.484 0.812 0.562 CA 1.356 17 residues pruned to eliminate duplicates Z: 17 13.603 1.855 0.671 0.461 0.938 0.625 CA 1.217 18 residues pruned to eliminate duplicates Z: 6 3.202 1.521 0.606 0.357 0.600 0.400 CB 1.140 6 residues pruned to eliminate duplicates Z: 14 13.437 1.937 0.798 0.458 0.846 0.692 CB 1.319 14 residues pruned to eliminate duplicates Z: 18 11.833 1.791 0.642 0.446 0.882 0.706 CB 1.170 18 residues pruned to eliminate duplicates Z: 17 13.581 1.848 0.674 0.473 0.875 0.688 CA 1.289 17 residues pruned to eliminate duplicates Z: 22 11.648 1.749 0.601 0.373 0.810 0.571 CB 1.284 22 residues pruned to eliminate duplicates Z: 16 13.918 1.897 0.663 0.443 0.933 0.600 CB 1.294 16 residues pruned to eliminate duplicates Z: 17 12.276 1.858 0.540 0.473 0.938 0.688 CB 1.176 17 residues pruned to eliminate duplicates Z: 19 12.998 1.801 0.667 0.442 0.889 0.611 CB 1.218 19 residues pruned to eliminate duplicates Z: 46 25.715 1.933 0.694 0.461 0.911 0.578 CB 1.336 46 residues pruned to eliminate duplicates Z: 6 4.666 1.547 0.477 0.475 1.000 0.400 CA 0.937 6 residues pruned to eliminate duplicates Z: 18 20.994 2.149 0.886 0.512 0.882 0.647 CA 1.407 18 residues pruned to eliminate duplicates Z: 26 27.023 2.108 0.953 0.590 0.880 0.640 CA 1.368 26 residues pruned to eliminate duplicates Z: 47 29.199 2.006 0.701 0.570 0.891 0.630 CA 1.323 47 residues pruned to eliminate duplicates Z: 40 28.419 2.024 0.761 0.508 0.949 0.538 CA 1.335 40 residues pruned to eliminate duplicates Z: 46 27.884 2.029 0.593 0.533 0.911 0.578 CA 1.366 46 residues pruned to eliminate duplicates Z: 26 19.582 2.019 0.820 0.546 0.840 0.600 CA 1.213 26 residues pruned to eliminate duplicates Z: 44 28.745 2.065 0.662 0.583 0.907 0.721 CA 1.300 44 residues pruned to eliminate duplicates Z: 25 23.507 2.027 0.943 0.623 0.833 0.583 CA 1.302 25 residues pruned to eliminate duplicates Z: 70 27.433 1.984 0.510 0.443 0.870 0.522 CB 1.345 104 residues pruned to eliminate duplicates Z: 6 4.644 1.818 0.879 0.367 0.800 0.600 CA 0.876 6 residues pruned to eliminate duplicates Z: 26 25.590 2.095 0.956 0.553 0.840 0.680 CA 1.411 26 residues pruned to eliminate duplicates Z: 41 29.134 2.029 0.747 0.556 0.875 0.575 CA 1.407 41 residues pruned to eliminate duplicates Z: 47 29.984 2.021 0.731 0.542 0.891 0.522 CA 1.360 47 residues pruned to eliminate duplicates Z: 49 31.888 2.033 0.725 0.564 0.917 0.604 CA 1.346 56 residues pruned to eliminate duplicates Z: 48 26.019 2.020 0.637 0.508 0.894 0.468 CA 1.274 48 residues pruned to eliminate duplicates Z: 58 29.323 1.911 0.666 0.488 0.877 0.544 CA 1.408 58 residues pruned to eliminate duplicates Z: 33 20.571 1.833 0.614 0.532 0.938 0.688 CA 1.270 33 residues pruned to eliminate duplicates Z: 53 24.471 1.937 0.605 0.467 0.846 0.558 CA 1.334 53 residues pruned to eliminate duplicates Z: 38 23.582 1.967 0.647 0.514 0.865 0.622 CA 1.365 38 residues pruned to eliminate duplicates Z: 26 19.109 1.941 0.477 0.522 0.920 0.600 CA 1.417 26 residues pruned to eliminate duplicates Z: 23 15.991 1.870 0.459 0.543 0.909 0.727 CA 1.319 23 residues pruned to eliminate duplicates Z: 25 17.657 1.798 0.688 0.505 0.875 0.542 CA 1.350 25 residues pruned to eliminate duplicates Z: 31 20.395 1.813 0.661 0.494 0.900 0.667 CA 1.382 31 residues pruned to eliminate duplicates Z: 22 13.353 1.853 0.474 0.541 0.857 0.667 CA 1.196 22 residues pruned to eliminate duplicates Z: 19 19.679 2.020 0.702 0.655 0.889 0.667 CA 1.314 19 residues pruned to eliminate duplicates Z: 13 7.204 1.851 0.262 0.447 0.750 0.500 CB 1.253 13 residues pruned to eliminate duplicates Z: 16 11.996 1.778 0.708 0.479 0.933 0.533 CB 1.116 16 residues pruned to eliminate duplicates Z: 26 17.228 1.784 0.733 0.537 0.960 0.440 CA 1.119 26 residues pruned to eliminate duplicates Z: 21 17.244 1.921 0.822 0.569 0.900 0.750 CA 1.146 21 residues pruned to eliminate duplicates Z: 23 15.917 1.861 0.592 0.532 0.864 0.591 CA 1.285 23 residues pruned to eliminate duplicates Z: 28 18.821 1.981 0.500 0.559 0.926 0.556 CA 1.243 28 residues pruned to eliminate duplicates Z: 20 15.979 1.930 0.787 0.588 0.842 0.684 CA 1.160 20 residues pruned to eliminate duplicates Z: 13 10.668 1.891 0.632 0.472 0.833 0.583 CA 1.232 13 residues pruned to eliminate duplicates Z: 27 22.225 1.957 0.686 0.557 0.962 0.769 CA 1.300 27 residues pruned to eliminate duplicates Z: 28 15.888 1.841 0.700 0.439 0.815 0.556 CA 1.276 28 residues pruned to eliminate duplicates Z: 12 11.437 1.859 0.853 0.390 0.909 0.545 CA 1.238 12 residues pruned to eliminate duplicates Z: 24 17.278 1.951 0.587 0.455 0.870 0.609 CA 1.402 24 residues pruned to eliminate duplicates Z: 49 19.216 1.944 0.630 0.397 0.854 0.417 CB 1.142 49 residues pruned to eliminate duplicates Z: 21 14.285 2.053 0.582 0.470 0.850 0.500 CB 1.192 21 residues pruned to eliminate duplicates Z: 35 18.970 1.964 0.674 0.392 0.853 0.471 CB 1.301 35 residues pruned to eliminate duplicates Z: 7 6.150 1.857 0.452 0.465 0.833 0.500 CA 1.158 7 residues pruned to eliminate duplicates Z: 9 8.620 1.871 0.887 0.386 0.875 0.500 CB 1.113 9 residues pruned to eliminate duplicates Z: 38 22.456 2.024 0.681 0.436 0.892 0.595 CB 1.299 55 residues pruned to eliminate duplicates Z: 6 4.301 1.586 0.673 0.277 1.000 0.400 CA 0.933 6 residues pruned to eliminate duplicates Z: 35 19.613 1.969 0.662 0.395 0.912 0.441 CB 1.259 35 residues pruned to eliminate duplicates Z: 18 21.953 2.137 0.731 0.520 0.941 0.529 CB 1.499 18 residues pruned to eliminate duplicates Z: 20 14.266 2.079 0.645 0.379 0.789 0.579 CB 1.380 20 residues pruned to eliminate duplicates Z: 18 17.103 2.103 0.479 0.467 0.882 0.471 CB 1.562 18 residues pruned to eliminate duplicates Z: 15 17.445 2.073 0.687 0.454 0.929 0.643 CA 1.504 15 residues pruned to eliminate duplicates Z: 26 14.941 1.936 0.589 0.396 0.920 0.480 CB 1.178 23 residues pruned to eliminate duplicates Z: 6 3.022 1.452 0.720 0.361 0.800 0.600 CB 0.786 6 residues pruned to eliminate duplicates Z: 16 15.024 1.970 0.687 0.394 0.933 0.600 CB 1.398 16 residues pruned to eliminate duplicates Z: 17 14.799 1.957 0.728 0.401 0.875 0.500 CB 1.387 17 residues pruned to eliminate duplicates Z: 7 7.006 1.818 0.937 0.269 1.000 0.500 CB 1.056 7 residues pruned to eliminate duplicates Z: 18 13.030 1.928 0.545 0.329 1.000 0.588 CB 1.280 18 residues pruned to eliminate duplicates Z: 17 9.936 1.914 0.561 0.238 0.938 0.375 CB 1.202 17 residues pruned to eliminate duplicates Z: 20 13.400 1.891 0.581 0.351 0.947 0.526 CB 1.276 20 residues pruned to eliminate duplicates Z: 17 14.512 1.973 0.728 0.402 0.875 0.562 CB 1.348 17 residues pruned to eliminate duplicates Z: 19 11.119 1.921 0.494 0.342 0.944 0.556 CB 1.148 19 residues pruned to eliminate duplicates Z: 19 12.101 1.894 0.628 0.382 0.889 0.556 CB 1.179 19 residues pruned to eliminate duplicates Z: 18 13.711 1.950 0.606 0.345 0.941 0.471 CB 1.335 18 residues pruned to eliminate duplicates Z: 11 10.609 1.909 0.654 0.489 0.800 0.600 CB 1.343 11 residues pruned to eliminate duplicates Z: 10 11.003 1.916 0.597 0.446 1.000 0.444 CA 1.268 10 residues pruned to eliminate duplicates Z: 16 9.505 1.890 0.400 0.393 0.733 0.467 CA 1.416 16 residues pruned to eliminate duplicates Z: 26 8.198 1.824 0.398 0.267 0.720 0.440 CB 1.163 26 residues pruned to eliminate duplicates Z: 10 5.951 1.806 0.619 0.359 0.667 0.444 CA 1.185 10 residues pruned to eliminate duplicates Z: 19 9.948 1.805 0.542 0.511 0.833 0.500 CB 0.999 19 residues pruned to eliminate duplicates Z: 27 14.789 1.808 0.453 0.556 0.923 0.615 CB 1.133 41 residues pruned to eliminate duplicates Z: 6 5.374 1.637 0.766 0.333 1.000 0.200 CB 0.998 6 residues pruned to eliminate duplicates Z: 15 10.542 1.852 0.649 0.589 0.857 0.643 CB 0.988 15 residues pruned to eliminate duplicates Z: 15 7.231 1.717 0.292 0.404 0.929 0.500 CB 1.038 15 residues pruned to eliminate duplicates Z: 8 3.393 1.529 0.300 0.324 0.857 0.286 CB 0.913 Z: 6 3.459 1.470 0.487 0.362 1.000 0.400 CA 0.821 6 residues pruned to eliminate duplicates Z: 21 12.808 1.819 0.917 0.425 0.800 0.550 CB 1.110 21 residues pruned to eliminate duplicates Z: 10 6.384 1.825 0.537 0.531 0.778 0.444 CB 0.947 10 residues pruned to eliminate duplicates Z: 56 40.926 2.171 0.826 0.491 0.891 0.618 CA 1.577 56 residues pruned to eliminate duplicates Z: 27 24.928 2.059 0.937 0.502 0.846 0.577 CB 1.446 27 residues pruned to eliminate duplicates Z: 37 24.774 2.056 0.711 0.420 0.889 0.528 CB 1.436 37 residues pruned to eliminate duplicates Z: 78 37.329 2.083 0.716 0.431 0.857 0.519 CA 1.491 78 residues pruned to eliminate duplicates Z: 56 43.191 2.216 0.753 0.508 0.927 0.564 CA 1.603 56 residues pruned to eliminate duplicates Z: 82 44.842 2.087 0.787 0.486 0.926 0.593 CA 1.463 82 residues pruned to eliminate duplicates Z: 84 42.237 2.112 0.701 0.492 0.892 0.602 CA 1.459 84 residues pruned to eliminate duplicates Z: 44 27.263 2.034 0.684 0.492 0.907 0.442 CA 1.349 44 residues pruned to eliminate duplicates Z: 84 51.606 2.140 0.779 0.532 0.928 0.651 CB 1.554 84 residues pruned to eliminate duplicates Z: 63 40.681 2.155 0.714 0.509 0.887 0.677 CA 1.563 63 residues pruned to eliminate duplicates Z: 88 44.014 2.119 0.675 0.490 0.908 0.575 CA 1.479 88 residues pruned to eliminate duplicates Z: 70 38.478 2.152 0.641 0.464 0.899 0.551 CA 1.515 70 residues pruned to eliminate duplicates Z: 66 43.356 2.128 0.794 0.490 0.923 0.615 CA 1.541 66 residues pruned to eliminate duplicates Z: 108 42.210 2.088 0.609 0.465 0.869 0.561 CA 1.448 108 residues pruned to eliminate duplicates Z: 79 43.517 2.134 0.735 0.500 0.923 0.577 CA 1.442 79 residues pruned to eliminate duplicates Z: 53 40.748 2.169 0.718 0.524 0.942 0.654 CA 1.571 53 residues pruned to eliminate duplicates Z: 36 24.803 2.133 0.580 0.466 0.914 0.457 CA 1.408 36 residues pruned to eliminate duplicates Z: 109 48.873 2.143 0.717 0.456 0.889 0.537 CA 1.504 111 residues pruned to eliminate duplicates Z: 7 3.379 1.452 0.641 0.488 0.833 0.500 CA 0.703 7 residues pruned to eliminate duplicates Z: 100 44.928 2.124 0.652 0.456 0.909 0.576 CA 1.480 100 residues pruned to eliminate duplicates Z: 107 48.314 2.116 0.697 0.469 0.915 0.566 CA 1.474 107 residues pruned to eliminate duplicates Z: 72 42.088 2.125 0.736 0.471 0.930 0.535 CA 1.500 72 residues pruned to eliminate duplicates Z: 103 47.219 2.132 0.684 0.447 0.922 0.569 CA 1.492 103 residues pruned to eliminate duplicates Z: 76 46.879 2.108 0.784 0.532 0.947 0.613 CA 1.474 76 residues pruned to eliminate duplicates Z: 55 42.607 2.171 0.804 0.519 0.944 0.611 CA 1.539 55 residues pruned to eliminate duplicates Z: 99 46.812 2.113 0.726 0.457 0.918 0.520 CA 1.475 99 residues pruned to eliminate duplicates Z: 78 39.688 2.116 0.694 0.442 0.896 0.597 CA 1.494 86 residues pruned to eliminate duplicates Z: 67 40.545 2.124 0.746 0.456 0.924 0.606 CB 1.523 67 residues pruned to eliminate duplicates Z: 45 41.882 2.195 0.902 0.541 0.932 0.591 CA 1.560 45 residues pruned to eliminate duplicates Z: 85 45.521 2.117 0.730 0.528 0.917 0.655 CA 1.440 85 residues pruned to eliminate duplicates Z: 38 35.996 2.214 0.785 0.509 0.919 0.595 CB 1.615 38 residues pruned to eliminate duplicates Z: 88 47.765 2.127 0.753 0.472 0.931 0.655 CA 1.518 88 residues pruned to eliminate duplicates Z: 79 38.543 2.098 0.651 0.440 0.923 0.551 CA 1.452 79 residues pruned to eliminate duplicates Z: 81 40.012 2.052 0.743 0.481 0.875 0.625 CA 1.456 81 residues pruned to eliminate duplicates Z: 60 37.045 2.070 0.709 0.455 0.915 0.593 CA 1.559 60 residues pruned to eliminate duplicates Z: 105 45.451 2.111 0.696 0.443 0.904 0.529 CA 1.460 105 residues pruned to eliminate duplicates Z: 114 44.422 2.104 0.626 0.462 0.894 0.513 CA 1.421 114 residues pruned to eliminate duplicates Z: 65 41.102 2.119 0.766 0.479 0.906 0.594 CB 1.547 65 residues pruned to eliminate duplicates Z: 71 39.577 2.065 0.754 0.461 0.943 0.571 CB 1.441 71 residues pruned to eliminate duplicates Z: 51 49.147 2.210 0.846 0.550 0.960 0.700 CA 1.690 51 residues pruned to eliminate duplicates Z: 57 40.421 2.175 0.701 0.504 0.929 0.643 CA 1.566 57 residues pruned to eliminate duplicates Z: 41 34.583 2.113 0.765 0.496 0.925 0.725 CB 1.592 41 residues pruned to eliminate duplicates Z: 58 43.847 2.165 0.760 0.519 0.947 0.544 CA 1.579 58 residues pruned to eliminate duplicates Z: 68 42.317 2.106 0.710 0.520 0.940 0.642 CA 1.496 68 residues pruned to eliminate duplicates Z: 68 47.938 2.154 0.834 0.537 0.925 0.612 CB 1.546 68 residues pruned to eliminate duplicates Z: 30 22.162 1.941 0.718 0.494 0.897 0.586 CA 1.385 30 residues pruned to eliminate duplicates Z: 58 39.522 2.153 0.779 0.508 0.877 0.614 CA 1.545 58 residues pruned to eliminate duplicates Z: 100 48.776 2.130 0.712 0.498 0.909 0.596 CA 1.482 100 residues pruned to eliminate duplicates Z: 85 48.968 2.111 0.776 0.518 0.952 0.655 CA 1.470 85 residues pruned to eliminate duplicates Z: 38 29.074 2.053 0.729 0.481 0.946 0.649 CA 1.451 38 residues pruned to eliminate duplicates Z: 103 49.203 2.117 0.796 0.467 0.892 0.569 CA 1.485 103 residues pruned to eliminate duplicates Z: 65 41.859 2.142 0.800 0.504 0.891 0.578 CA 1.517 65 residues pruned to eliminate duplicates Z: 22 13.299 1.923 0.633 0.352 0.905 0.619 CA 1.198 22 residues pruned to eliminate duplicates Z: 54 38.137 2.144 0.711 0.522 0.925 0.736 CA 1.511 54 residues pruned to eliminate duplicates Z: 80 42.574 2.065 0.728 0.490 0.937 0.532 CA 1.447 80 residues pruned to eliminate duplicates Z: 24 17.620 1.955 0.700 0.418 0.870 0.652 CA 1.384 24 residues pruned to eliminate duplicates Z: 47 25.257 2.057 0.539 0.433 0.913 0.543 CA 1.381 47 residues pruned to eliminate duplicates Z: 19 16.714 2.096 0.493 0.490 0.889 0.722 CA 1.430 19 residues pruned to eliminate duplicates Z: 46 25.289 2.105 0.526 0.388 0.933 0.556 CA 1.417 46 residues pruned to eliminate duplicates Z: 69 37.702 2.096 0.692 0.449 0.912 0.574 CA 1.490 69 residues pruned to eliminate duplicates Z: 78 45.796 2.120 0.713 0.500 0.961 0.649 CA 1.495 78 residues pruned to eliminate duplicates Z: 43 22.128 2.061 0.543 0.373 0.857 0.500 CA 1.434 43 residues pruned to eliminate duplicates Z: 38 22.021 2.078 0.577 0.401 0.865 0.541 CA 1.419 38 residues pruned to eliminate duplicates Z: 102 48.386 2.154 0.701 0.461 0.911 0.594 CA 1.501 102 residues pruned to eliminate duplicates Z: 13 14.711 2.001 0.726 0.496 0.917 0.833 CA 1.346 13 residues pruned to eliminate duplicates Z: 13 12.991 2.028 0.618 0.464 0.917 0.750 CA 1.292 13 residues pruned to eliminate duplicates Z: 48 26.771 2.103 0.583 0.389 0.936 0.596 CA 1.409 48 residues pruned to eliminate duplicates Z: 83 39.198 2.105 0.653 0.430 0.915 0.537 CA 1.463 83 residues pruned to eliminate duplicates Z: 14 14.209 2.011 0.596 0.455 0.923 0.769 CA 1.394 14 residues pruned to eliminate duplicates Z: 36 20.064 2.045 0.636 0.372 0.829 0.486 CA 1.403 36 residues pruned to eliminate duplicates Z: 13 13.977 2.045 0.629 0.531 0.833 0.583 CA 1.409 13 residues pruned to eliminate duplicates Z: 35 19.469 2.110 0.453 0.418 0.853 0.412 CA 1.391 35 residues pruned to eliminate duplicates Z: 55 29.265 2.034 0.681 0.458 0.889 0.519 CA 1.368 55 residues pruned to eliminate duplicates Z: 37 21.789 2.112 0.577 0.393 0.889 0.528 CA 1.374 37 residues pruned to eliminate duplicates Z: 35 21.308 2.135 0.494 0.409 0.912 0.647 CA 1.383 35 residues pruned to eliminate duplicates Z: 32 21.564 2.113 0.757 0.375 0.903 0.548 CA 1.320 32 residues pruned to eliminate duplicates Z: 38 24.014 2.085 0.576 0.410 0.919 0.568 CA 1.437 38 residues pruned to eliminate duplicates Z: 44 19.112 2.020 0.536 0.339 0.884 0.535 CA 1.267 44 residues pruned to eliminate duplicates Z: 46 23.547 2.088 0.596 0.359 0.911 0.578 CA 1.346 46 residues pruned to eliminate duplicates Z: 56 30.968 2.030 0.684 0.460 0.891 0.545 CA 1.428 56 residues pruned to eliminate duplicates Z: 43 22.972 1.996 0.636 0.429 0.857 0.524 CA 1.364 43 residues pruned to eliminate duplicates Z: 48 26.363 2.075 0.622 0.428 0.936 0.617 CA 1.315 48 residues pruned to eliminate duplicates Z: 21 15.441 2.120 0.497 0.436 0.850 0.500 CA 1.366 21 residues pruned to eliminate duplicates Z: 67 38.311 2.106 0.687 0.431 0.955 0.606 CA 1.494 67 residues pruned to eliminate duplicates Z: 38 23.134 2.094 0.521 0.446 0.892 0.595 CA 1.415 38 residues pruned to eliminate duplicates Z: 38 24.221 2.048 0.646 0.416 0.946 0.568 CA 1.364 38 residues pruned to eliminate duplicates Z: 20 9.817 1.718 0.437 0.368 0.842 0.421 CB 1.248 20 residues pruned to eliminate duplicates Z: 73 34.609 2.077 0.627 0.418 0.931 0.611 CA 1.414 73 residues pruned to eliminate duplicates Z: 36 21.622 2.134 0.582 0.409 0.886 0.514 CA 1.345 36 residues pruned to eliminate duplicates Z: 55 30.712 2.017 0.678 0.487 0.870 0.611 CA 1.438 55 residues pruned to eliminate duplicates Z: 12 13.690 2.105 0.474 0.531 1.000 0.636 CA 1.290 12 residues pruned to eliminate duplicates Z: 37 24.679 2.106 0.636 0.444 0.917 0.556 CA 1.379 37 residues pruned to eliminate duplicates Z: 116 48.686 2.120 0.687 0.450 0.922 0.626 CA 1.450 116 residues pruned to eliminate duplicates Z: 47 23.042 2.007 0.553 0.415 0.870 0.587 CA 1.369 47 residues pruned to eliminate duplicates Z: 24 16.688 2.081 0.424 0.353 0.913 0.348 CA 1.508 24 residues pruned to eliminate duplicates Z: 26 16.754 2.130 0.603 0.382 0.840 0.440 CA 1.325 26 residues pruned to eliminate duplicates Z: 36 16.889 1.970 0.483 0.300 0.857 0.514 CA 1.426 36 residues pruned to eliminate duplicates Z: 15 13.502 2.009 0.668 0.388 0.857 0.357 CA 1.414 15 residues pruned to eliminate duplicates Z: 34 19.770 1.885 0.756 0.415 0.848 0.545 CA 1.339 34 residues pruned to eliminate duplicates Z: 28 23.720 1.992 0.698 0.603 0.889 0.630 CA 1.377 28 residues pruned to eliminate duplicates Z: 11 17.710 2.076 0.810 0.643 1.000 0.800 CA 1.304 Z: 6 4.544 1.386 0.663 0.356 1.000 0.600 CA 1.031 6 residues pruned to eliminate duplicates Z: 8 5.744 1.502 0.519 0.591 0.857 0.286 CA 1.017 8 residues pruned to eliminate duplicates Z: 11 6.412 1.974 0.382 0.342 0.700 0.600 CA 1.261 11 residues pruned to eliminate duplicates Z: 13 6.244 1.918 0.419 0.336 0.667 0.250 CB 1.188 13 residues pruned to eliminate duplicates Z: 10 4.152 1.661 0.652 0.105 0.667 0.111 CA 1.251 10 residues pruned to eliminate duplicates Z: 10 6.136 1.947 0.333 0.359 0.778 0.556 CA 1.180 10 residues pruned to eliminate duplicates Z: 15 9.765 1.980 0.488 0.449 0.714 0.571 CA 1.307 15 residues pruned to eliminate duplicates Z: 16 9.924 1.906 0.478 0.431 0.800 0.400 CB 1.222 16 residues pruned to eliminate duplicates Z: 7 3.213 1.675 0.514 0.284 0.833 0.500 CA 0.792 7 residues pruned to eliminate duplicates Z: 20 11.039 1.938 0.766 0.304 0.737 0.316 CB 1.248 24 residues pruned to eliminate duplicates Z: 6 2.937 1.710 0.515 0.304 0.800 0.200 CA 0.788 Z: 6 6.096 1.829 0.622 0.312 0.800 0.600 N 1.414 6 residues pruned to eliminate duplicates Z: 6 4.540 1.677 1.013 0.428 0.800 0.200 CA 0.810 5 residues pruned to eliminate duplicates Z: 6 4.906 1.756 0.152 0.384 0.800 0.400 CA 1.533 6 residues pruned to eliminate duplicates Z: 47 28.345 2.118 0.596 0.444 0.826 0.478 CB 1.585 47 residues pruned to eliminate duplicates Z: 38 29.528 2.057 0.710 0.540 0.919 0.514 CB 1.444 38 residues pruned to eliminate duplicates Z: 44 25.589 2.098 0.513 0.462 0.884 0.512 CB 1.446 44 residues pruned to eliminate duplicates Z: 125 43.313 2.015 0.657 0.441 0.863 0.524 CB 1.435 125 residues pruned to eliminate duplicates Z: 20 17.766 2.078 0.573 0.473 0.895 0.579 CB 1.432 20 residues pruned to eliminate duplicates Z: 54 24.483 2.078 0.440 0.416 0.868 0.491 CB 1.413 54 residues pruned to eliminate duplicates Z: 48 28.161 2.076 0.684 0.451 0.830 0.532 CB 1.490 48 residues pruned to eliminate duplicates Z: 56 28.048 2.022 0.529 0.447 0.909 0.527 CB 1.422 56 residues pruned to eliminate duplicates Z: 68 29.148 2.035 0.644 0.413 0.821 0.478 CB 1.421 68 residues pruned to eliminate duplicates Z: 51 29.783 1.987 0.635 0.431 0.960 0.520 CB 1.451 51 residues pruned to eliminate duplicates Z: 43 29.053 2.060 0.706 0.471 0.857 0.500 CB 1.532 43 residues pruned to eliminate duplicates Z: 27 18.467 1.983 0.618 0.384 0.846 0.500 CB 1.509 27 residues pruned to eliminate duplicates Z: 33 23.502 2.040 0.533 0.428 0.906 0.500 CB 1.579 33 residues pruned to eliminate duplicates Z: 51 28.371 2.022 0.597 0.453 0.860 0.580 CB 1.516 51 residues pruned to eliminate duplicates Z: 41 28.412 2.127 0.674 0.458 0.875 0.550 CB 1.505 41 residues pruned to eliminate duplicates Z: 44 22.404 2.035 0.740 0.415 0.767 0.465 CB 1.374 44 residues pruned to eliminate duplicates Z: 38 23.672 2.011 0.630 0.466 0.892 0.568 CB 1.378 38 residues pruned to eliminate duplicates Z: 43 29.519 2.079 0.663 0.474 0.881 0.524 CB 1.535 43 residues pruned to eliminate duplicates Z: 47 27.667 2.111 0.644 0.441 0.826 0.522 CB 1.513 47 residues pruned to eliminate duplicates Z: 18 15.201 2.041 0.566 0.446 0.824 0.529 CB 1.481 18 residues pruned to eliminate duplicates Z: 55 24.316 2.081 0.562 0.435 0.815 0.463 CB 1.336 55 residues pruned to eliminate duplicates Z: 34 20.173 1.955 0.597 0.437 0.879 0.455 CB 1.367 34 residues pruned to eliminate duplicates Z: 33 21.214 1.982 0.533 0.446 0.844 0.500 CA 1.546 33 residues pruned to eliminate duplicates Z: 26 15.144 2.006 0.452 0.354 0.800 0.480 CB 1.521 26 residues pruned to eliminate duplicates Z: 23 17.552 2.063 0.542 0.431 0.818 0.545 CB 1.544 23 residues pruned to eliminate duplicates Z: 19 14.959 2.021 0.405 0.406 0.833 0.556 CA 1.644 19 residues pruned to eliminate duplicates Z: 34 21.751 1.972 0.528 0.448 0.909 0.576 CA 1.459 34 residues pruned to eliminate duplicates Z: 26 15.641 2.019 0.438 0.373 0.800 0.520 CB 1.542 26 residues pruned to eliminate duplicates Z: 25 18.055 2.050 0.448 0.401 0.875 0.542 CB 1.576 25 residues pruned to eliminate duplicates Z: 32 18.412 1.985 0.424 0.422 0.871 0.548 CA 1.457 32 residues pruned to eliminate duplicates Z: 23 10.217 1.822 0.337 0.323 0.818 0.500 CB 1.328 23 residues pruned to eliminate duplicates Z: 35 23.372 2.011 0.603 0.465 0.882 0.559 CB 1.460 35 residues pruned to eliminate duplicates Z: 33 19.766 2.025 0.572 0.402 0.844 0.531 CA 1.442 33 residues pruned to eliminate duplicates Z: 23 9.544 1.744 0.344 0.362 0.773 0.409 CB 1.303 23 residues pruned to eliminate duplicates Z: 32 18.869 1.964 0.511 0.435 0.806 0.548 CA 1.514 32 residues pruned to eliminate duplicates Z: 18 13.005 1.842 0.412 0.451 1.000 0.647 CA 1.275 18 residues pruned to eliminate duplicates Z: 14 8.409 1.853 0.136 0.356 0.846 0.385 CA 1.529 14 residues pruned to eliminate duplicates Z: 16 9.925 1.873 0.248 0.422 0.867 0.467 CB 1.371 16 residues pruned to eliminate duplicates Z: 7 6.544 1.833 0.537 0.344 0.833 0.333 CB 1.349 7 residues pruned to eliminate duplicates Z: 16 9.529 1.760 0.458 0.413 0.867 0.667 CB 1.212 16 residues pruned to eliminate duplicates Z: 28 12.608 1.858 0.516 0.361 0.778 0.444 CA 1.287 28 residues pruned to eliminate duplicates Z: 15 11.133 1.831 0.380 0.446 0.857 0.643 N 1.452 15 residues pruned to eliminate duplicates Z: 13 8.215 1.741 0.646 0.371 0.833 0.500 CB 1.140 13 residues pruned to eliminate duplicates Z: 8 5.270 1.739 0.269 0.439 0.857 0.714 CB 1.121 8 residues pruned to eliminate duplicates Z: 9 2.518 1.713 0.410 0.357 0.500 0.375 CB 0.860 9 residues pruned to eliminate duplicates Z: 18 13.406 1.988 0.685 0.408 0.824 0.353 CA 1.298 18 residues pruned to eliminate duplicates Z: 20 12.765 1.860 0.546 0.336 0.895 0.474 CB 1.361 20 residues pruned to eliminate duplicates Z: 16 14.353 1.988 0.830 0.362 0.867 0.467 CB 1.363 16 residues pruned to eliminate duplicates Z: 18 12.919 1.990 0.741 0.397 0.824 0.471 CB 1.224 18 residues pruned to eliminate duplicates Z: 15 22.699 2.110 0.960 0.481 0.929 0.500 CA 1.610 15 residues pruned to eliminate duplicates Z: 26 10.105 1.761 0.483 0.253 0.840 0.400 CB 1.223 26 residues pruned to eliminate duplicates Z: 12 19.346 2.195 0.887 0.450 1.000 0.545 CA 1.482 12 residues pruned to eliminate duplicates Z: 8 8.942 1.722 0.724 0.538 0.857 0.571 CB 1.281 Z: 7 3.582 1.465 0.660 0.269 0.833 0.333 CB 0.939 Z: 6 2.923 1.303 0.681 0.428 0.800 0.600 CB 0.804 2 residues pruned to eliminate duplicates Z: 6 4.220 1.637 0.921 0.443 0.800 0.400 CA 0.795 Z: 6 5.224 1.647 1.435 0.413 1.000 0.400 CA 0.638 6 residues pruned to eliminate duplicates Z: 15 13.847 1.958 0.653 0.448 1.000 0.643 CA 1.206 21 residues pruned to eliminate duplicates Z: 24 16.241 1.866 0.577 0.512 0.870 0.565 CA 1.307 24 residues pruned to eliminate duplicates Z: 15 13.111 1.943 0.724 0.475 0.857 0.571 CA 1.252 15 residues pruned to eliminate duplicates Z: 16 15.183 1.898 0.768 0.564 0.867 0.533 CB 1.267 16 residues pruned to eliminate duplicates Z: 15 17.671 1.987 0.879 0.624 0.929 0.643 CA 1.212 15 residues pruned to eliminate duplicates Z: 18 9.514 1.773 0.584 0.323 0.824 0.294 CB 1.212 18 residues pruned to eliminate duplicates Z: 18 19.693 1.952 0.940 0.576 0.941 0.588 CA 1.245 18 residues pruned to eliminate duplicates Z: 16 14.558 2.004 0.591 0.575 0.933 0.600 CA 1.175 16 residues pruned to eliminate duplicates Z: 14 8.562 1.968 0.349 0.290 0.846 0.385 CA 1.338 14 residues pruned to eliminate duplicates Z: 33 20.724 1.973 0.770 0.408 0.844 0.469 CB 1.369 33 residues pruned to eliminate duplicates Z: 10 8.264 2.020 0.938 0.472 0.778 0.444 CB 0.930 10 residues pruned to eliminate duplicates Z: 21 21.566 2.193 0.786 0.537 0.800 0.500 CA 1.484 21 residues pruned to eliminate duplicates Z: 12 11.136 1.889 0.671 0.571 0.818 0.545 CA 1.214 12 residues pruned to eliminate duplicates Z: 8 17.125 2.170 0.822 0.743 1.000 0.571 CA 1.317 8 residues pruned to eliminate duplicates Z: 9 11.151 2.067 0.910 0.536 0.875 0.625 CA 1.102 9 residues pruned to eliminate duplicates Z: 13 12.275 1.974 0.909 0.525 0.750 0.583 CA 1.223 13 residues pruned to eliminate duplicates Z: 21 24.599 2.225 0.694 0.592 0.900 0.600 CA 1.485 21 residues pruned to eliminate duplicates Z: 61 35.234 2.031 0.773 0.519 0.900 0.617 CB 1.378 61 residues pruned to eliminate duplicates Z: 14 11.065 1.963 0.732 0.398 0.923 0.462 CB 1.089 14 residues pruned to eliminate duplicates Z: 13 7.494 2.016 0.526 0.383 0.667 0.417 CB 1.194 13 residues pruned to eliminate duplicates Z: 20 19.124 2.094 0.619 0.495 0.895 0.421 CB 1.453 20 residues pruned to eliminate duplicates Z: 36 21.689 2.013 0.620 0.497 0.800 0.514 CB 1.409 36 residues pruned to eliminate duplicates Z: 36 24.065 2.017 0.759 0.523 0.829 0.571 CA 1.352 36 residues pruned to eliminate duplicates Z: 19 23.790 2.119 0.728 0.596 0.944 0.722 CA 1.481 19 residues pruned to eliminate duplicates Z: 37 19.261 1.958 0.636 0.445 0.833 0.444 CB 1.273 37 residues pruned to eliminate duplicates Z: 23 24.634 2.147 0.769 0.511 0.909 0.545 CA 1.505 23 residues pruned to eliminate duplicates Z: 18 19.410 2.149 0.775 0.534 0.824 0.765 CA 1.450 18 residues pruned to eliminate duplicates Z: 26 16.820 1.943 0.454 0.495 0.880 0.560 CB 1.360 26 residues pruned to eliminate duplicates Z: 60 31.215 1.993 0.717 0.481 0.864 0.576 CB 1.400 60 residues pruned to eliminate duplicates Z: 60 32.300 2.024 0.669 0.497 0.915 0.627 CB 1.364 60 residues pruned to eliminate duplicates Z: 20 17.983 2.083 0.629 0.589 0.895 0.526 CB 1.247 20 residues pruned to eliminate duplicates Z: 42 15.112 1.811 0.520 0.466 0.780 0.610 CB 1.138 42 residues pruned to eliminate duplicates Z: 57 34.349 2.005 0.875 0.500 0.875 0.589 CB 1.395 57 residues pruned to eliminate duplicates Z: 52 32.384 1.969 0.783 0.480 0.961 0.627 CB 1.372 52 residues pruned to eliminate duplicates Z: 40 24.071 1.923 0.590 0.486 0.974 0.538 CB 1.311 40 residues pruned to eliminate duplicates Z: 60 31.925 2.022 0.666 0.497 0.898 0.559 CB 1.378 60 residues pruned to eliminate duplicates Z: 15 11.942 1.951 0.583 0.467 0.857 0.429 CB 1.247 15 residues pruned to eliminate duplicates Z: 40 21.168 1.952 0.626 0.480 0.821 0.538 CB 1.328 40 residues pruned to eliminate duplicates Z: 36 25.961 1.997 0.793 0.517 0.914 0.686 CB 1.318 36 residues pruned to eliminate duplicates Z: 19 13.282 1.749 0.710 0.421 0.944 0.444 CB 1.203 19 residues pruned to eliminate duplicates Z: 40 25.640 1.988 0.636 0.482 0.949 0.590 CA 1.355 40 residues pruned to eliminate duplicates Z: 16 12.823 1.854 0.625 0.475 1.000 0.467 CA 1.128 16 residues pruned to eliminate duplicates Z: 40 25.967 1.959 0.679 0.532 0.897 0.692 CB 1.365 40 residues pruned to eliminate duplicates Z: 14 12.100 1.905 0.576 0.440 0.923 0.308 CA 1.288 14 residues pruned to eliminate duplicates Z: 37 18.853 1.958 0.593 0.402 0.833 0.361 CB 1.341 37 residues pruned to eliminate duplicates Z: 17 12.034 1.837 0.616 0.399 1.000 0.500 CB 1.128 17 residues pruned to eliminate duplicates Z: 13 9.443 1.908 0.440 0.356 0.917 0.167 CB 1.265 13 residues pruned to eliminate duplicates Z: 59 31.679 1.985 0.689 0.498 0.897 0.534 CB 1.386 59 residues pruned to eliminate duplicates Z: 38 20.639 1.879 0.654 0.445 0.892 0.568 CB 1.295 38 residues pruned to eliminate duplicates Z: 37 27.838 2.015 0.645 0.515 0.944 0.639 CB 1.460 37 residues pruned to eliminate duplicates Z: 27 22.303 1.931 0.715 0.500 1.000 0.692 CA 1.321 27 residues pruned to eliminate duplicates Z: 26 21.565 1.974 0.654 0.497 0.960 0.680 CA 1.380 26 residues pruned to eliminate duplicates Z: 36 25.309 2.023 0.697 0.459 0.971 0.714 CA 1.337 36 residues pruned to eliminate duplicates Z: 27 23.858 1.944 0.872 0.533 0.962 0.769 CA 1.295 27 residues pruned to eliminate duplicates Z: 27 26.240 1.983 0.911 0.535 0.962 0.731 CA 1.365 27 residues pruned to eliminate duplicates Z: 26 24.240 1.995 0.775 0.557 0.920 0.800 CA 1.407 26 residues pruned to eliminate duplicates Z: 30 23.129 1.950 0.737 0.479 1.000 0.690 CA 1.295 30 residues pruned to eliminate duplicates Z: 26 22.791 1.979 0.901 0.500 0.920 0.600 CA 1.317 26 residues pruned to eliminate duplicates Z: 25 25.300 2.001 0.854 0.519 0.958 0.750 CA 1.426 25 residues pruned to eliminate duplicates Z: 32 24.737 1.912 0.943 0.497 0.968 0.742 CB 1.239 32 residues pruned to eliminate duplicates Z: 39 17.893 1.902 0.691 0.372 0.789 0.605 CA 1.311 39 residues pruned to eliminate duplicates Z: 27 25.748 1.964 0.933 0.515 1.000 0.808 CA 1.310 27 residues pruned to eliminate duplicates Z: 27 24.601 1.965 0.924 0.528 0.923 0.808 CA 1.344 27 residues pruned to eliminate duplicates Z: 27 26.057 1.937 0.895 0.546 0.962 0.808 CA 1.384 27 residues pruned to eliminate duplicates Z: 37 25.342 1.891 0.714 0.475 1.000 0.722 CB 1.337 37 residues pruned to eliminate duplicates Z: 34 25.645 1.957 0.861 0.568 0.909 0.727 CB 1.262 34 residues pruned to eliminate duplicates Z: 11 11.838 1.938 0.832 0.525 0.800 0.800 CA 1.285 11 residues pruned to eliminate duplicates Z: 30 24.467 1.919 0.904 0.495 0.966 0.828 CA 1.295 30 residues pruned to eliminate duplicates Z: 27 20.327 1.910 0.817 0.477 0.885 0.692 CB 1.330 27 residues pruned to eliminate duplicates Z: 71 30.947 1.913 0.652 0.449 0.957 0.571 CB 1.289 71 residues pruned to eliminate duplicates Z: 10 5.866 1.646 0.664 0.316 0.778 0.556 CB 1.125 10 residues pruned to eliminate duplicates Z: 36 24.666 2.021 0.734 0.480 0.943 0.629 CA 1.287 36 residues pruned to eliminate duplicates Z: 49 31.496 1.994 0.721 0.534 0.917 0.729 CA 1.399 49 residues pruned to eliminate duplicates Z: 50 30.309 1.979 0.682 0.484 0.939 0.755 CA 1.408 50 residues pruned to eliminate duplicates Z: 53 26.534 1.991 0.640 0.436 0.846 0.577 CB 1.423 53 residues pruned to eliminate duplicates Z: 35 20.055 1.968 0.512 0.487 0.912 0.676 CA 1.284 35 residues pruned to eliminate duplicates Z: 51 23.858 1.943 0.547 0.407 0.860 0.560 CB 1.439 51 residues pruned to eliminate duplicates Z: 37 24.318 1.966 0.697 0.527 0.889 0.667 CA 1.331 37 residues pruned to eliminate duplicates Z: 48 33.622 1.992 0.736 0.526 0.957 0.766 CA 1.444 48 residues pruned to eliminate duplicates Z: 14 8.145 1.820 0.299 0.412 0.923 0.692 CA 1.135 14 residues pruned to eliminate duplicates Z: 45 22.919 1.960 0.570 0.433 0.886 0.568 CB 1.357 45 residues pruned to eliminate duplicates Z: 72 34.906 1.975 0.706 0.485 0.901 0.634 CA 1.385 72 residues pruned to eliminate duplicates Z: 67 33.612 2.004 0.582 0.451 0.955 0.561 CB 1.438 67 residues pruned to eliminate duplicates Z: 63 34.870 1.995 0.749 0.464 0.952 0.661 CB 1.383 63 residues pruned to eliminate duplicates Z: 55 33.871 2.020 0.706 0.481 0.981 0.630 CA 1.389 55 residues pruned to eliminate duplicates Z: 25 20.961 1.941 0.676 0.472 0.958 0.667 CB 1.412 25 residues pruned to eliminate duplicates Z: 63 32.372 1.985 0.585 0.451 0.935 0.677 CB 1.469 63 residues pruned to eliminate duplicates Z: 76 33.794 1.981 0.662 0.428 0.933 0.613 CB 1.368 76 residues pruned to eliminate duplicates Z: 45 26.580 1.997 0.717 0.420 0.909 0.614 CB 1.397 45 residues pruned to eliminate duplicates Z: 79 34.953 1.950 0.644 0.457 0.923 0.641 CB 1.398 79 residues pruned to eliminate duplicates Z: 22 18.141 2.025 0.812 0.409 0.810 0.762 CA 1.467 22 residues pruned to eliminate duplicates Z: 50 23.951 1.960 0.637 0.382 0.898 0.571 CB 1.347 50 residues pruned to eliminate duplicates Z: 75 38.528 2.011 0.745 0.456 0.919 0.649 CA 1.453 75 residues pruned to eliminate duplicates Z: 39 21.934 1.985 0.657 0.393 0.868 0.526 CB 1.395 39 residues pruned to eliminate duplicates Z: 37 24.281 1.995 0.685 0.455 0.944 0.694 CB 1.335 37 residues pruned to eliminate duplicates Z: 16 11.028 1.965 0.757 0.290 0.867 0.533 CA 1.204 16 residues pruned to eliminate duplicates Z: 35 19.932 1.965 0.616 0.389 0.882 0.588 CA 1.373 35 residues pruned to eliminate duplicates Z: 22 16.787 2.070 0.628 0.423 0.857 0.476 CA 1.374 22 residues pruned to eliminate duplicates Z: 25 14.253 1.954 0.586 0.377 0.833 0.542 CB 1.285 25 residues pruned to eliminate duplicates Z: 30 17.290 1.964 0.536 0.430 0.862 0.517 CB 1.328 30 residues pruned to eliminate duplicates Z: 44 15.697 1.831 0.466 0.346 0.814 0.512 CB 1.294 44 residues pruned to eliminate duplicates Z: 45 23.766 2.001 0.660 0.408 0.841 0.636 CA 1.412 45 residues pruned to eliminate duplicates Z: 33 20.380 1.940 0.697 0.425 0.906 0.500 CB 1.306 33 residues pruned to eliminate duplicates Z: 33 20.091 1.967 0.513 0.417 0.938 0.562 CB 1.389 33 residues pruned to eliminate duplicates Z: 38 21.454 1.981 0.523 0.456 0.892 0.568 CB 1.371 38 residues pruned to eliminate duplicates Z: 78 34.427 1.969 0.733 0.432 0.922 0.623 CA 1.338 78 residues pruned to eliminate duplicates Z: 34 19.614 1.950 0.627 0.368 0.848 0.545 CB 1.462 34 residues pruned to eliminate duplicates Z: 14 10.758 1.873 0.632 0.549 0.769 0.615 CB 1.209 14 residues pruned to eliminate duplicates Z: 30 17.581 1.934 0.726 0.318 0.897 0.552 CB 1.333 30 residues pruned to eliminate duplicates Z: 13 9.588 1.843 0.578 0.444 0.917 0.417 CB 1.100 13 residues pruned to eliminate duplicates Z: 12 10.894 1.893 0.843 0.547 0.818 0.727 CB 1.099 12 residues pruned to eliminate duplicates Z: 32 20.334 1.965 0.674 0.422 0.903 0.581 CA 1.333 32 residues pruned to eliminate duplicates Z: 20 17.804 1.900 0.735 0.459 0.947 0.579 CB 1.364 20 residues pruned to eliminate duplicates Z: 13 15.872 1.912 1.090 0.454 0.833 0.500 CB 1.443 13 residues pruned to eliminate duplicates Z: 15 14.112 1.971 0.693 0.482 0.857 0.571 CB 1.343 15 residues pruned to eliminate duplicates Z: 39 20.528 1.915 0.552 0.433 0.895 0.474 CB 1.342 39 residues pruned to eliminate duplicates Z: 21 14.502 1.859 0.603 0.470 0.900 0.550 CB 1.247 21 residues pruned to eliminate duplicates Z: 79 35.458 1.983 0.673 0.448 0.910 0.641 CB 1.402 79 residues pruned to eliminate duplicates Z: 15 15.592 2.050 0.642 0.495 0.857 0.571 CB 1.451 15 residues pruned to eliminate duplicates Z: 21 15.472 1.916 0.643 0.474 0.850 0.650 CB 1.328 21 residues pruned to eliminate duplicates Z: 79 39.305 1.998 0.740 0.471 0.923 0.641 CB 1.427 79 residues pruned to eliminate duplicates Z: 10 6.538 1.835 0.530 0.458 0.778 0.556 CB 1.043 10 residues pruned to eliminate duplicates Z: 11 6.535 1.638 0.526 0.388 0.800 0.500 CB 1.165 11 residues pruned to eliminate duplicates Z: 16 13.399 1.922 0.616 0.456 0.867 0.600 CB 1.344 16 residues pruned to eliminate duplicates Z: 16 14.017 1.980 0.529 0.500 0.867 0.533 CA 1.380 16 residues pruned to eliminate duplicates Z: 29 17.700 1.871 0.608 0.491 0.893 0.607 CA 1.256 29 residues pruned to eliminate duplicates Z: 16 16.205 1.943 0.741 0.482 0.933 0.533 CA 1.351 16 residues pruned to eliminate duplicates Z: 22 17.045 1.892 0.695 0.455 0.905 0.571 CA 1.343 28 residues pruned to eliminate duplicates Z: 7 7.337 1.594 0.416 0.547 1.000 0.833 CA 1.268 7 residues pruned to eliminate duplicates Z: 15 18.114 1.988 0.722 0.490 1.000 0.714 CB 1.428 15 residues pruned to eliminate duplicates Z: 15 19.797 2.024 0.888 0.496 1.000 0.714 CB 1.390 16 residues pruned to eliminate duplicates Z: 7 6.170 1.624 0.452 0.452 1.000 0.667 CA 1.123 7 residues pruned to eliminate duplicates Z: 18 15.638 1.948 0.611 0.451 1.000 0.529 CB 1.271 18 residues pruned to eliminate duplicates Z: 21 18.355 1.930 0.569 0.534 1.000 0.600 CA 1.312 21 residues pruned to eliminate duplicates Z: 38 30.019 2.044 0.730 0.526 0.946 0.703 CB 1.438 38 residues pruned to eliminate duplicates Z: 39 36.279 2.094 0.735 0.577 0.974 0.658 CB 1.544 39 residues pruned to eliminate duplicates Z: 27 23.835 2.014 0.784 0.487 0.885 0.615 CB 1.490 27 residues pruned to eliminate duplicates Z: 38 27.198 2.047 0.589 0.474 1.000 0.459 CA 1.411 38 residues pruned to eliminate duplicates Z: 23 26.244 2.131 0.712 0.565 0.955 0.636 CB 1.509 23 residues pruned to eliminate duplicates Z: 28 20.863 2.001 0.622 0.460 0.852 0.519 CA 1.513 28 residues pruned to eliminate duplicates Z: 23 26.408 2.173 0.821 0.535 0.864 0.591 CA 1.592 23 residues pruned to eliminate duplicates Z: 26 24.478 2.058 0.712 0.519 0.880 0.680 CB 1.550 26 residues pruned to eliminate duplicates Z: 24 18.929 2.065 0.684 0.446 0.826 0.435 CB 1.452 24 residues pruned to eliminate duplicates Z: 18 22.719 2.217 0.638 0.517 0.941 0.588 CA 1.584 18 residues pruned to eliminate duplicates Z: 38 24.723 2.014 0.641 0.478 0.919 0.541 CB 1.368 38 residues pruned to eliminate duplicates Z: 26 16.249 1.902 0.724 0.366 0.880 0.480 CA 1.300 26 residues pruned to eliminate duplicates Z: 21 16.787 2.080 0.482 0.465 0.900 0.650 CB 1.401 21 residues pruned to eliminate duplicates Z: 26 26.810 2.097 0.727 0.552 0.920 0.600 CB 1.530 26 residues pruned to eliminate duplicates Z: 25 25.514 2.132 0.783 0.547 0.875 0.708 CB 1.495 25 residues pruned to eliminate duplicates Z: 26 26.390 2.083 0.852 0.490 0.880 0.600 CB 1.570 26 residues pruned to eliminate duplicates Z: 24 24.818 2.109 0.736 0.537 0.913 0.739 CA 1.493 24 residues pruned to eliminate duplicates Z: 26 26.798 2.065 0.753 0.541 0.960 0.520 CB 1.482 26 residues pruned to eliminate duplicates Z: 40 29.123 2.018 0.688 0.539 0.897 0.641 CA 1.467 40 residues pruned to eliminate duplicates Z: 38 25.568 2.013 0.644 0.515 0.865 0.541 CB 1.446 38 residues pruned to eliminate duplicates Z: 24 30.525 2.144 0.977 0.554 0.913 0.696 CB 1.560 24 residues pruned to eliminate duplicates Z: 17 15.481 1.860 0.624 0.544 0.938 0.625 CB 1.309 17 residues pruned to eliminate duplicates Z: 27 27.334 2.044 0.833 0.603 0.808 0.654 CB 1.605 27 residues pruned to eliminate duplicates Z: 8 9.651 1.712 0.658 0.662 0.857 0.714 CA 1.291 8 residues pruned to eliminate duplicates Z: 38 34.034 2.034 0.916 0.605 0.811 0.622 CA 1.603 38 residues pruned to eliminate duplicates Z: 37 29.945 2.055 0.828 0.567 0.778 0.611 CA 1.600 37 residues pruned to eliminate duplicates Z: 23 18.850 1.897 0.671 0.560 0.773 0.591 CA 1.548 23 residues pruned to eliminate duplicates Z: 21 15.457 1.876 0.538 0.508 0.850 0.500 CA 1.399 21 residues pruned to eliminate duplicates Z: 17 16.140 1.941 0.620 0.527 0.812 0.500 CA 1.538 17 residues pruned to eliminate duplicates Z: 47 35.045 1.998 0.774 0.602 0.870 0.609 CA 1.522 47 residues pruned to eliminate duplicates Z: 42 31.612 1.978 0.753 0.616 0.854 0.537 CB 1.495 42 residues pruned to eliminate duplicates Z: 43 39.806 2.048 0.812 0.648 0.905 0.643 CA 1.593 43 residues pruned to eliminate duplicates Z: 15 19.448 1.966 0.869 0.640 0.929 0.571 CA 1.336 15 residues pruned to eliminate duplicates Z: 44 31.962 1.973 0.767 0.520 0.884 0.628 CB 1.551 44 residues pruned to eliminate duplicates Z: 28 15.994 1.761 0.673 0.466 0.889 0.630 CA 1.216 28 residues pruned to eliminate duplicates Z: 17 8.341 1.737 0.216 0.347 0.812 0.375 CA 1.434 17 residues pruned to eliminate duplicates Z: 35 25.906 1.942 0.751 0.539 0.853 0.529 CA 1.475 35 residues pruned to eliminate duplicates Z: 15 7.757 1.639 0.532 0.326 0.714 0.429 CB 1.400 15 residues pruned to eliminate duplicates Z: 27 23.036 1.888 0.735 0.617 0.885 0.692 CA 1.396 27 residues pruned to eliminate duplicates Z: 17 20.449 1.942 0.835 0.572 0.875 0.625 CA 1.530 17 residues pruned to eliminate duplicates Z: 24 19.124 1.854 0.762 0.447 0.826 0.609 CA 1.561 24 residues pruned to eliminate duplicates Z: 42 19.491 1.841 0.620 0.483 0.780 0.537 CB 1.331 42 residues pruned to eliminate duplicates Z: 17 8.338 1.726 0.603 0.366 0.688 0.375 CA 1.265 17 residues pruned to eliminate duplicates Z: 42 29.617 1.913 0.772 0.596 0.854 0.634 CA 1.459 42 residues pruned to eliminate duplicates Z: 53 32.131 1.971 0.727 0.540 0.865 0.577 CA 1.456 53 residues pruned to eliminate duplicates Z: 14 8.116 1.736 0.413 0.502 0.923 0.538 CA 0.992 15 residues pruned to eliminate duplicates 544 residues left after pruning, divided into chains as follows: A: 8 B: 6 C: 94 D: 154 E: 8 F: 209 G: 65 CC for partial structure against native data = 36.68 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.410, Connect. = 0.704 for dens.mod. cycle 1 = 0.300, Contrast = 0.472, Connect. = 0.727 for dens.mod. cycle 2 = 0.300, Contrast = 0.558, Connect. = 0.760 for dens.mod. cycle 3 = 0.300, Contrast = 0.559, Connect. = 0.760 for dens.mod. cycle 4 = 0.300, Contrast = 0.566, Connect. = 0.762 for dens.mod. cycle 5 = 0.300, Contrast = 0.568, Connect. = 0.764 for dens.mod. cycle 6 = 0.300, Contrast = 0.572, Connect. = 0.765 for dens.mod. cycle 7 = 0.300, Contrast = 0.573, Connect. = 0.766 for dens.mod. cycle 8 = 0.300, Contrast = 0.575, Connect. = 0.767 for dens.mod. cycle 9 = 0.300, Contrast = 0.575, Connect. = 0.768 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 4377 peaks > 0.5 sigma used to seed fragment search Space for about 810 unique residues taking solvent into account 809 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 7.863 2.020 0.999 0.471 0.667 0.667 CB 1.229 B: 7 11.760 2.107 0.840 0.489 0.833 0.500 CB 1.503 7 residues pruned to eliminate duplicates C: 17 12.036 1.858 0.537 0.371 0.875 0.375 CB 1.383 6 residues pruned to eliminate duplicates D: 12 13.555 1.815 0.757 0.523 0.909 0.636 CA 1.378 E: 9 11.805 2.116 0.665 0.528 0.875 0.625 CB 1.318 F: 13 11.327 1.800 0.700 0.565 0.833 0.583 CB 1.205 12 residues pruned to eliminate duplicates G: 23 13.855 1.986 0.479 0.410 0.864 0.455 CB 1.279 H: 24 21.520 1.980 0.787 0.559 0.870 0.696 CA 1.377 I: 13 23.743 2.170 0.701 0.686 1.000 0.750 CB 1.565 12 residues pruned to eliminate duplicates J: 16 15.172 1.911 0.603 0.545 0.933 0.533 CA 1.311 K: 11 9.607 2.129 0.702 0.496 0.700 0.300 CB 1.203 9 residues pruned to eliminate duplicates L: 7 17.176 2.019 0.836 0.712 1.000 1.000 CA 1.561 7 residues pruned to eliminate duplicates M: 77 38.440 2.006 0.767 0.445 0.921 0.632 CB 1.429 12 residues pruned to eliminate duplicates N: 17 17.725 2.130 0.426 0.522 0.938 0.438 CA 1.523 20 residues pruned to eliminate duplicates O: 6 7.888 1.611 0.780 0.691 1.000 0.600 CA 1.033 P: 7 7.094 2.038 0.477 0.553 0.833 0.500 CB 1.096 9 residues pruned to eliminate duplicates Q: 14 11.971 1.929 0.884 0.274 0.923 0.308 CB 1.279 R: 82 45.026 2.147 0.721 0.478 0.926 0.580 CA 1.495 S: 31 18.589 2.108 0.473 0.360 0.900 0.500 CA 1.411 16 residues pruned to eliminate duplicates T: 15 12.719 1.912 1.078 0.422 0.643 0.571 CA 1.443 17 residues pruned to eliminate duplicates U: 19 20.390 1.940 0.788 0.456 1.000 0.611 CA 1.448 19 residues pruned to eliminate duplicates V: 61 27.977 2.002 0.601 0.422 0.833 0.517 CB 1.466 19 residues pruned to eliminate duplicates W: 12 10.203 1.784 0.819 0.362 0.909 0.545 CA 1.209 12 residues pruned to eliminate duplicates X: 17 14.730 2.031 0.434 0.500 0.812 0.625 CA 1.556 17 residues pruned to eliminate duplicates Y: 19 9.444 1.876 0.435 0.388 0.722 0.389 CA 1.289 13 residues pruned to eliminate duplicates Z: 20 16.749 1.853 0.708 0.536 0.895 0.474 CA 1.311 16 residues pruned to eliminate duplicates Z: 59 41.477 2.154 0.778 0.489 0.948 0.603 CA 1.516 57 residues pruned to eliminate duplicates Z: 55 28.479 2.047 0.550 0.472 0.870 0.574 CB 1.443 54 residues pruned to eliminate duplicates Z: 9 18.044 2.102 1.078 0.737 1.000 0.625 CB 1.181 8 residues pruned to eliminate duplicates Z: 6 3.683 1.489 0.770 0.544 0.600 0.400 CA 0.997 6 residues pruned to eliminate duplicates Z: 47 33.007 1.996 0.716 0.523 0.978 0.761 CB 1.420 48 residues pruned to eliminate duplicates Z: 70 27.951 1.934 0.645 0.383 0.841 0.507 CB 1.425 67 residues pruned to eliminate duplicates Z: 103 45.522 2.137 0.642 0.471 0.902 0.637 CA 1.467 97 residues pruned to eliminate duplicates Z: 24 16.623 2.136 0.614 0.376 0.870 0.478 CA 1.319 24 residues pruned to eliminate duplicates Z: 29 20.673 2.031 0.626 0.412 0.857 0.536 CB 1.513 29 residues pruned to eliminate duplicates Z: 20 15.005 1.865 0.688 0.561 0.895 0.474 CB 1.151 Z: 11 14.223 1.977 0.730 0.600 1.000 0.500 CA 1.195 Z: 26 22.570 1.934 0.783 0.570 0.960 0.760 CA 1.274 24 residues pruned to eliminate duplicates Z: 56 42.622 2.184 0.826 0.536 0.909 0.618 CA 1.530 59 residues pruned to eliminate duplicates Z: 104 49.053 2.137 0.705 0.484 0.903 0.592 CA 1.493 104 residues pruned to eliminate duplicates Z: 16 11.139 1.960 0.687 0.445 0.733 0.533 CA 1.256 16 residues pruned to eliminate duplicates Z: 64 27.172 1.901 0.711 0.431 0.873 0.698 CA 1.295 58 residues pruned to eliminate duplicates Z: 58 33.248 2.054 0.680 0.467 0.895 0.491 CA 1.475 58 residues pruned to eliminate duplicates Z: 16 22.413 1.953 0.865 0.688 0.867 0.733 CB 1.544 16 residues pruned to eliminate duplicates Z: 26 19.737 2.057 0.377 0.507 0.880 0.720 CB 1.574 26 residues pruned to eliminate duplicates Z: 65 41.430 2.146 0.713 0.474 0.922 0.578 CA 1.569 56 residues pruned to eliminate duplicates Z: 14 8.881 1.857 0.907 0.397 0.692 0.538 CB 1.120 Z: 112 47.417 2.121 0.671 0.461 0.910 0.514 CA 1.453 111 residues pruned to eliminate duplicates Z: 84 39.949 2.078 0.623 0.465 0.916 0.602 CA 1.472 84 residues pruned to eliminate duplicates Z: 40 22.302 1.953 0.575 0.492 0.872 0.538 CB 1.342 8 residues pruned to eliminate duplicates Z: 15 10.243 1.890 0.054 0.418 1.000 0.571 CB 1.497 Z: 25 16.593 1.943 0.442 0.417 0.958 0.542 CB 1.376 25 residues pruned to eliminate duplicates Z: 31 17.755 2.004 0.411 0.419 0.867 0.500 CB 1.438 31 residues pruned to eliminate duplicates Z: 12 10.414 1.801 0.936 0.478 0.727 0.545 CB 1.266 16 residues pruned to eliminate duplicates Z: 9 15.637 2.122 0.384 0.693 1.000 0.625 CA 1.577 11 residues pruned to eliminate duplicates Z: 42 33.520 2.102 0.812 0.499 0.902 0.585 CA 1.525 41 residues pruned to eliminate duplicates Z: 30 19.956 1.840 0.696 0.459 0.966 0.724 CB 1.283 30 residues pruned to eliminate duplicates Z: 25 17.587 1.909 0.569 0.490 0.875 0.583 CB 1.383 25 residues pruned to eliminate duplicates Z: 99 48.642 2.158 0.687 0.468 0.939 0.612 CA 1.485 99 residues pruned to eliminate duplicates Z: 21 18.086 1.907 0.659 0.535 0.950 0.500 CB 1.300 20 residues pruned to eliminate duplicates Z: 36 25.660 1.941 0.715 0.505 0.971 0.743 CB 1.335 74 residues pruned to eliminate duplicates Z: 6 10.155 1.828 1.060 0.659 0.800 0.800 CA 1.301 Z: 15 7.919 1.861 0.491 0.294 0.857 0.357 CB 1.121 15 residues pruned to eliminate duplicates Z: 20 17.374 1.917 0.742 0.542 0.842 0.684 CB 1.361 16 residues pruned to eliminate duplicates Z: 7 5.223 2.036 0.209 0.338 0.833 0.500 CA 1.241 Z: 33 18.445 2.005 0.500 0.326 0.906 0.469 CB 1.448 33 residues pruned to eliminate duplicates Z: 12 20.085 1.919 1.111 0.681 0.909 0.636 CA 1.392 12 residues pruned to eliminate duplicates Z: 26 27.215 2.190 0.830 0.507 0.880 0.600 CA 1.533 26 residues pruned to eliminate duplicates Z: 21 12.657 1.734 0.599 0.525 0.800 0.450 CA 1.245 21 residues pruned to eliminate duplicates Z: 32 13.700 1.949 0.420 0.320 0.742 0.387 CB 1.462 32 residues pruned to eliminate duplicates Z: 27 16.719 1.982 0.563 0.421 0.885 0.462 CB 1.299 27 residues pruned to eliminate duplicates Z: 59 29.214 2.027 0.608 0.439 0.879 0.534 CB 1.425 59 residues pruned to eliminate duplicates Z: 37 21.172 2.083 0.562 0.464 0.833 0.611 CA 1.350 37 residues pruned to eliminate duplicates Z: 14 17.227 1.962 0.650 0.629 1.000 0.846 CA 1.307 14 residues pruned to eliminate duplicates Z: 56 41.145 2.188 0.769 0.511 0.909 0.564 CA 1.560 56 residues pruned to eliminate duplicates Z: 60 33.814 2.009 0.668 0.501 0.915 0.593 CB 1.435 60 residues pruned to eliminate duplicates Z: 17 16.946 1.995 0.670 0.540 0.812 0.625 CB 1.505 17 residues pruned to eliminate duplicates Z: 73 44.175 2.136 0.766 0.502 0.944 0.625 CA 1.459 73 residues pruned to eliminate duplicates Z: 20 17.758 1.813 0.690 0.510 0.947 0.526 CA 1.390 5 residues pruned to eliminate duplicates Z: 28 25.380 1.933 0.839 0.549 0.926 0.741 CA 1.415 28 residues pruned to eliminate duplicates Z: 31 13.766 1.819 0.536 0.472 0.800 0.467 CB 1.156 33 residues pruned to eliminate duplicates Z: 47 22.619 2.088 0.468 0.382 0.870 0.565 CA 1.420 47 residues pruned to eliminate duplicates Z: 11 4.508 1.568 0.069 0.384 0.900 0.600 CB 1.068 Z: 8 10.034 1.802 0.866 0.449 0.857 0.714 CA 1.386 Z: 6 3.487 1.801 0.204 0.578 0.600 0.200 CB 1.112 6 residues pruned to eliminate duplicates Z: 11 17.441 2.030 0.828 0.473 0.900 0.600 CB 1.698 20 residues pruned to eliminate duplicates Z: 33 22.491 1.882 0.694 0.519 0.875 0.531 CA 1.399 Z: 6 5.504 1.928 0.359 0.437 1.000 0.800 CB 1.003 6 residues pruned to eliminate duplicates Z: 17 14.353 1.793 0.793 0.522 0.875 0.625 CA 1.249 16 residues pruned to eliminate duplicates Z: 7 22.145 2.145 0.815 0.843 1.000 1.000 CA 1.729 7 residues pruned to eliminate duplicates Z: 103 47.119 2.148 0.632 0.463 0.931 0.618 CA 1.483 103 residues pruned to eliminate duplicates Z: 43 27.741 2.110 0.618 0.493 0.881 0.571 CB 1.433 43 residues pruned to eliminate duplicates Z: 7 4.215 1.857 0.393 0.374 0.667 0.333 CB 1.141 Z: 11 13.582 2.005 0.890 0.739 0.900 0.800 CB 1.016 11 residues pruned to eliminate duplicates Z: 19 11.363 1.897 0.595 0.446 0.722 0.556 CB 1.295 20 residues pruned to eliminate duplicates Z: 10 4.090 1.752 -0.026 0.327 0.667 0.333 CB 1.449 Z: 37 29.233 2.048 0.722 0.478 1.000 0.639 CA 1.412 37 residues pruned to eliminate duplicates Z: 7 5.877 1.555 0.902 0.439 0.667 0.500 CB 1.295 Z: 13 15.450 1.970 0.938 0.454 1.000 0.583 CB 1.225 Z: 20 15.733 1.976 0.728 0.406 0.842 0.474 CB 1.387 20 residues pruned to eliminate duplicates Z: 13 7.895 1.635 0.666 0.487 0.833 0.583 CB 1.017 Z: 22 22.880 2.065 0.709 0.567 0.857 0.667 CA 1.546 22 residues pruned to eliminate duplicates Z: 27 10.464 1.795 0.490 0.293 0.808 0.423 CA 1.197 27 residues pruned to eliminate duplicates Z: 56 45.516 2.206 0.837 0.533 0.927 0.600 CA 1.581 56 residues pruned to eliminate duplicates Z: 16 16.824 1.956 0.679 0.478 1.000 0.533 CB 1.352 16 residues pruned to eliminate duplicates Z: 12 8.972 1.724 0.676 0.390 0.818 0.545 CB 1.286 12 residues pruned to eliminate duplicates Z: 25 26.193 1.928 0.947 0.581 0.917 0.792 CB 1.436 25 residues pruned to eliminate duplicates Z: 7 3.904 1.732 -0.066 0.590 0.833 0.500 C 1.085 Z: 60 43.740 2.171 0.852 0.502 0.915 0.559 CA 1.544 60 residues pruned to eliminate duplicates Z: 70 29.096 2.020 0.657 0.427 0.826 0.478 CB 1.367 60 residues pruned to eliminate duplicates Z: 65 42.573 2.134 0.753 0.539 0.906 0.625 CA 1.511 65 residues pruned to eliminate duplicates Z: 64 40.542 2.162 0.711 0.484 0.905 0.556 CA 1.550 64 residues pruned to eliminate duplicates Z: 13 14.003 1.828 0.823 0.575 1.000 0.500 CB 1.129 13 residues pruned to eliminate duplicates Z: 55 23.428 2.048 0.548 0.387 0.815 0.500 CA 1.391 56 residues pruned to eliminate duplicates Z: 24 12.452 1.969 0.336 0.348 0.913 0.522 CA 1.274 24 residues pruned to eliminate duplicates Z: 28 18.238 1.853 0.647 0.493 0.778 0.444 CA 1.489 29 residues pruned to eliminate duplicates Z: 41 24.468 1.879 0.788 0.507 0.900 0.550 CB 1.271 21 residues pruned to eliminate duplicates Z: 13 8.043 1.678 0.509 0.421 0.667 0.417 CA 1.494 13 residues pruned to eliminate duplicates Z: 15 12.540 1.871 0.854 0.518 0.786 0.500 CA 1.208 15 residues pruned to eliminate duplicates Z: 17 17.737 1.982 0.578 0.599 0.938 0.688 CB 1.377 17 residues pruned to eliminate duplicates Z: 36 13.010 1.858 0.491 0.423 0.829 0.486 CB 1.038 22 residues pruned to eliminate duplicates Z: 12 12.257 1.714 0.433 0.638 0.909 0.636 CA 1.454 12 residues pruned to eliminate duplicates Z: 20 15.858 1.876 0.785 0.547 0.895 0.684 CA 1.160 20 residues pruned to eliminate duplicates Z: 23 15.367 1.884 0.669 0.512 0.864 0.682 CB 1.192 23 residues pruned to eliminate duplicates Z: 12 5.536 1.610 -0.228 0.621 0.909 0.727 CB 1.318 Z: 49 26.875 2.065 0.640 0.459 0.854 0.500 CB 1.399 50 residues pruned to eliminate duplicates Z: 14 9.924 1.846 0.653 0.450 0.923 0.462 CB 1.029 14 residues pruned to eliminate duplicates Z: 61 27.972 1.971 0.655 0.417 0.867 0.567 CA 1.393 61 residues pruned to eliminate duplicates Z: 18 14.448 1.897 0.773 0.470 0.882 0.412 CA 1.217 18 residues pruned to eliminate duplicates Z: 28 26.731 2.033 0.849 0.593 0.852 0.630 CA 1.470 28 residues pruned to eliminate duplicates Z: 26 24.305 1.926 0.798 0.555 0.960 0.800 CA 1.387 26 residues pruned to eliminate duplicates Z: 19 11.617 1.593 0.761 0.408 0.889 0.667 CB 1.209 Z: 88 45.070 2.121 0.746 0.483 0.908 0.552 CA 1.461 88 residues pruned to eliminate duplicates Z: 30 19.872 2.072 0.420 0.526 0.828 0.483 CB 1.478 30 residues pruned to eliminate duplicates Z: 104 47.974 2.146 0.717 0.474 0.903 0.592 CA 1.459 104 residues pruned to eliminate duplicates Z: 63 31.324 1.969 0.660 0.493 0.903 0.645 CB 1.357 63 residues pruned to eliminate duplicates Z: 46 35.593 2.165 0.640 0.511 0.956 0.689 CA 1.547 46 residues pruned to eliminate duplicates Z: 34 17.013 1.898 0.651 0.437 0.879 0.576 CB 1.148 31 residues pruned to eliminate duplicates Z: 49 32.055 2.060 0.708 0.511 0.938 0.604 CA 1.387 49 residues pruned to eliminate duplicates Z: 61 28.113 1.969 0.674 0.486 0.850 0.550 CB 1.314 61 residues pruned to eliminate duplicates Z: 22 14.580 2.028 0.472 0.405 0.810 0.476 CA 1.455 22 residues pruned to eliminate duplicates Z: 13 7.116 1.673 0.299 0.391 0.833 0.250 CA 1.273 13 residues pruned to eliminate duplicates Z: 64 33.742 2.009 0.686 0.471 0.921 0.619 CB 1.404 64 residues pruned to eliminate duplicates Z: 12 9.818 1.920 0.485 0.485 0.909 0.455 CB 1.159 12 residues pruned to eliminate duplicates Z: 8 9.829 1.674 0.476 0.844 1.000 0.857 CA 1.119 8 residues pruned to eliminate duplicates Z: 21 13.386 1.938 0.676 0.491 0.800 0.450 CB 1.162 21 residues pruned to eliminate duplicates Z: 28 23.102 1.961 0.762 0.579 0.889 0.593 CA 1.342 28 residues pruned to eliminate duplicates Z: 15 14.921 1.896 0.791 0.558 0.929 0.714 CB 1.196 15 residues pruned to eliminate duplicates Z: 15 12.076 1.644 0.912 0.599 0.857 0.786 CA 1.090 15 residues pruned to eliminate duplicates Z: 26 19.554 1.973 0.705 0.519 0.920 0.640 CA 1.241 26 residues pruned to eliminate duplicates Z: 7 7.315 1.715 0.660 0.494 0.833 0.333 CB 1.266 7 residues pruned to eliminate duplicates Z: 7 5.802 1.357 0.280 0.826 1.000 0.667 CA 1.028 Z: 73 38.197 2.005 0.745 0.493 0.944 0.681 CB 1.371 73 residues pruned to eliminate duplicates Z: 12 9.061 1.765 0.962 0.515 0.636 0.545 CB 1.222 12 residues pruned to eliminate duplicates Z: 17 8.308 1.817 0.243 0.323 0.750 0.438 CB 1.491 17 residues pruned to eliminate duplicates Z: 13 15.850 1.974 0.711 0.575 0.917 0.750 CA 1.375 13 residues pruned to eliminate duplicates Z: 17 14.853 2.014 0.604 0.392 0.875 0.500 CB 1.473 17 residues pruned to eliminate duplicates Z: 13 4.466 1.681 0.437 0.305 0.750 0.417 CB 0.883 Z: 13 6.063 1.597 0.446 0.386 0.750 0.583 CA 1.140 13 residues pruned to eliminate duplicates Z: 82 38.512 2.006 0.683 0.491 0.914 0.630 CA 1.401 82 residues pruned to eliminate duplicates Z: 82 36.739 1.999 0.644 0.503 0.901 0.716 CB 1.374 82 residues pruned to eliminate duplicates Z: 9 11.225 1.656 0.955 0.756 1.000 0.750 CB 0.976 9 residues pruned to eliminate duplicates Z: 86 43.172 2.053 0.718 0.466 0.929 0.553 CA 1.479 86 residues pruned to eliminate duplicates Z: 31 19.623 1.948 0.568 0.448 0.867 0.600 CB 1.428 31 residues pruned to eliminate duplicates Z: 17 17.540 1.873 0.769 0.503 0.938 0.625 CA 1.406 17 residues pruned to eliminate duplicates Z: 11 10.784 1.835 0.454 0.685 1.000 0.800 CB 1.079 Z: 11 9.198 1.776 0.138 0.645 1.000 0.600 CB 1.257 Z: 24 17.660 1.957 0.602 0.445 0.870 0.565 CB 1.428 24 residues pruned to eliminate duplicates Z: 11 13.599 1.990 0.751 0.655 0.900 0.800 CA 1.187 11 residues pruned to eliminate duplicates Z: 16 9.323 1.948 0.383 0.413 0.800 0.533 CB 1.223 16 residues pruned to eliminate duplicates Z: 8 6.787 1.659 0.535 0.464 1.000 0.714 N 1.045 Z: 19 9.930 1.843 0.512 0.383 0.778 0.611 CB 1.223 19 residues pruned to eliminate duplicates Z: 28 25.322 2.046 0.906 0.508 0.889 0.667 CA 1.394 28 residues pruned to eliminate duplicates Z: 23 32.093 2.109 0.925 0.617 1.000 0.818 CA 1.509 23 residues pruned to eliminate duplicates Z: 70 41.170 2.117 0.732 0.479 0.942 0.638 CA 1.466 70 residues pruned to eliminate duplicates Z: 104 50.749 2.140 0.721 0.481 0.932 0.612 CA 1.485 104 residues pruned to eliminate duplicates Z: 6 6.751 1.880 0.561 0.858 0.800 0.600 CB 0.948 6 residues pruned to eliminate duplicates Z: 27 15.523 2.029 0.460 0.415 0.923 0.577 CB 1.216 27 residues pruned to eliminate duplicates Z: 6 3.407 1.671 -0.292 0.461 1.000 0.400 O 1.340 Z: 6 3.970 1.492 0.270 0.788 0.800 0.400 CA 0.909 6 residues pruned to eliminate duplicates Z: 7 11.051 1.817 0.693 0.810 1.000 0.833 CA 1.119 7 residues pruned to eliminate duplicates Z: 7 5.800 1.689 0.368 0.492 0.833 0.500 CA 1.240 7 residues pruned to eliminate duplicates Z: 98 48.818 2.120 0.721 0.495 0.948 0.629 CA 1.440 98 residues pruned to eliminate duplicates Z: 7 5.111 1.795 0.443 0.390 0.667 0.500 CB 1.357 7 residues pruned to eliminate duplicates Z: 9 4.046 1.405 0.116 0.401 1.000 0.750 CB 1.012 9 residues pruned to eliminate duplicates Z: 20 17.267 1.843 0.677 0.415 1.000 0.526 CB 1.401 20 residues pruned to eliminate duplicates Z: 37 18.933 1.981 0.648 0.488 0.778 0.528 CB 1.258 37 residues pruned to eliminate duplicates Z: 57 29.428 1.964 0.681 0.461 0.929 0.696 CA 1.334 57 residues pruned to eliminate duplicates Z: 27 19.248 1.892 1.001 0.501 0.769 0.615 CB 1.294 27 residues pruned to eliminate duplicates Z: 9 5.692 1.679 -0.109 0.541 1.000 0.750 CB 1.292 Z: 7 2.087 1.758 0.324 0.139 0.667 0.500 CB 0.859 Z: 43 19.597 1.970 0.369 0.385 0.881 0.476 CB 1.438 43 residues pruned to eliminate duplicates Z: 41 22.111 1.973 0.615 0.433 0.850 0.575 CB 1.384 41 residues pruned to eliminate duplicates Z: 15 8.849 1.635 0.043 0.575 0.929 0.643 N 1.389 12 residues pruned to eliminate duplicates Z: 98 46.419 2.070 0.718 0.499 0.887 0.546 CA 1.496 98 residues pruned to eliminate duplicates Z: 7 3.901 1.430 0.599 0.373 0.833 0.333 CA 0.957 Z: 7 3.158 1.587 0.123 0.648 0.833 0.333 CB 0.756 Z: 12 3.603 1.681 0.566 0.152 0.636 0.273 CB 0.995 Z: 36 25.512 1.908 0.702 0.530 0.971 0.771 CA 1.327 36 residues pruned to eliminate duplicates Z: 16 11.409 2.086 0.689 0.426 0.667 0.200 CB 1.355 16 residues pruned to eliminate duplicates Z: 16 13.465 1.885 0.589 0.471 0.867 0.800 CB 1.379 16 residues pruned to eliminate duplicates Z: 22 17.503 1.865 0.689 0.525 0.857 0.524 CA 1.380 22 residues pruned to eliminate duplicates Z: 47 22.271 2.045 0.474 0.437 0.826 0.609 CB 1.408 47 residues pruned to eliminate duplicates Z: 7 7.392 1.895 0.001 0.599 1.000 0.833 C 1.448 Z: 26 15.857 2.024 0.656 0.369 0.800 0.520 CB 1.360 34 residues pruned to eliminate duplicates Z: 29 24.435 2.012 0.781 0.458 0.893 0.607 CA 1.506 29 residues pruned to eliminate duplicates Z: 19 12.949 1.855 0.585 0.490 0.833 0.667 CB 1.259 19 residues pruned to eliminate duplicates Z: 11 8.305 1.862 0.206 0.623 0.900 0.700 CB 1.158 11 residues pruned to eliminate duplicates Z: 8 3.681 1.331 0.847 0.550 0.714 0.571 CA 0.754 8 residues pruned to eliminate duplicates Z: 8 5.615 1.575 0.604 0.567 0.714 0.571 CB 1.102 8 residues pruned to eliminate duplicates Z: 23 22.122 2.001 0.618 0.656 0.955 0.818 CA 1.321 23 residues pruned to eliminate duplicates Z: 14 8.947 1.949 0.354 0.532 0.769 0.462 CB 1.184 14 residues pruned to eliminate duplicates Z: 12 10.125 1.834 0.870 0.496 0.818 0.545 CB 1.092 12 residues pruned to eliminate duplicates Z: 6 4.819 1.747 1.122 0.492 0.800 0.400 CA 0.733 6 residues pruned to eliminate duplicates Z: 34 17.344 1.961 0.628 0.421 0.788 0.515 CA 1.303 34 residues pruned to eliminate duplicates Z: 9 14.356 2.052 0.468 0.780 0.875 0.750 CA 1.505 9 residues pruned to eliminate duplicates Z: 16 4.773 1.634 0.657 0.383 0.667 0.467 CB 0.773 16 residues pruned to eliminate duplicates Z: 6 3.168 1.237 0.753 0.428 0.800 0.600 CB 0.881 Z: 7 3.770 1.619 0.497 0.282 0.833 0.333 CB 0.974 7 residues pruned to eliminate duplicates Z: 38 31.273 2.081 0.725 0.491 0.973 0.784 CA 1.485 38 residues pruned to eliminate duplicates Z: 7 3.547 1.551 0.279 0.513 0.833 0.500 N 0.865 7 residues pruned to eliminate duplicates Z: 7 5.676 1.911 0.825 0.368 0.833 0.500 CB 0.919 7 residues pruned to eliminate duplicates Z: 16 10.078 1.812 0.331 0.499 0.933 0.800 CA 1.157 16 residues pruned to eliminate duplicates Z: 36 18.044 1.886 0.650 0.471 0.886 0.571 CB 1.139 35 residues pruned to eliminate duplicates Z: 30 21.430 1.881 0.726 0.496 1.000 0.690 CA 1.231 30 residues pruned to eliminate duplicates Z: 9 5.235 1.513 0.382 0.372 0.875 0.500 CA 1.160 9 residues pruned to eliminate duplicates Z: 8 5.413 1.507 0.550 0.503 1.000 0.714 CB 0.873 Z: 23 21.919 2.033 0.646 0.536 0.864 0.636 CB 1.561 23 residues pruned to eliminate duplicates Z: 10 13.212 1.818 0.750 0.393 1.000 0.778 CA 1.550 10 residues pruned to eliminate duplicates Z: 23 11.833 1.667 0.428 0.441 0.864 0.636 CB 1.304 Z: 16 6.296 1.620 0.447 0.340 0.733 0.333 CA 1.126 16 residues pruned to eliminate duplicates Z: 52 27.309 1.926 0.662 0.464 0.902 0.608 CB 1.373 52 residues pruned to eliminate duplicates Z: 11 6.837 1.734 0.217 0.618 1.000 0.700 CB 0.916 11 residues pruned to eliminate duplicates Z: 81 45.545 2.122 0.713 0.532 0.938 0.637 CA 1.447 81 residues pruned to eliminate duplicates Z: 14 6.912 1.754 0.460 0.453 0.846 0.462 CB 0.928 14 residues pruned to eliminate duplicates Z: 17 14.760 2.068 0.606 0.479 0.812 0.625 CA 1.396 17 residues pruned to eliminate duplicates Z: 6 4.504 1.406 0.062 0.841 0.800 0.800 CA 1.257 6 residues pruned to eliminate duplicates Z: 7 3.350 1.540 -0.093 0.612 0.833 0.667 C 1.057 7 residues pruned to eliminate duplicates Z: 28 20.345 1.883 0.730 0.492 0.963 0.704 CA 1.259 28 residues pruned to eliminate duplicates Z: 8 4.596 1.747 0.071 0.579 0.714 0.571 CA 1.204 8 residues pruned to eliminate duplicates Z: 21 16.365 1.913 0.503 0.468 0.900 0.700 CA 1.461 21 residues pruned to eliminate duplicates Z: 7 3.246 1.588 0.525 0.399 0.833 0.500 CB 0.730 Z: 113 50.136 2.113 0.709 0.469 0.938 0.580 CB 1.444 113 residues pruned to eliminate duplicates Z: 7 7.523 1.806 -0.041 0.823 1.000 1.000 C 1.340 7 residues pruned to eliminate duplicates Z: 20 13.790 1.915 0.362 0.487 1.000 0.526 CA 1.229 20 residues pruned to eliminate duplicates Z: 22 19.969 2.053 0.662 0.529 0.857 0.667 CB 1.448 22 residues pruned to eliminate duplicates Z: 9 3.971 1.633 0.329 0.445 0.750 0.500 CB 0.913 9 residues pruned to eliminate duplicates Z: 11 9.558 1.808 0.508 0.350 0.900 0.500 C 1.449 7 residues pruned to eliminate duplicates Z: 21 13.566 1.862 0.517 0.520 0.850 0.500 CA 1.239 21 residues pruned to eliminate duplicates Z: 6 8.678 1.766 0.335 0.802 1.000 0.800 CB 1.265 6 residues pruned to eliminate duplicates Z: 11 11.572 1.818 0.634 0.623 1.000 0.600 CA 1.097 11 residues pruned to eliminate duplicates Z: 31 18.574 2.059 0.576 0.426 0.833 0.600 CA 1.355 31 residues pruned to eliminate duplicates Z: 70 37.525 1.978 0.708 0.507 0.957 0.652 CB 1.389 70 residues pruned to eliminate duplicates Z: 9 5.686 1.733 -0.173 0.671 1.000 0.500 CB 1.199 9 residues pruned to eliminate duplicates Z: 7 11.074 1.820 0.915 0.708 0.833 0.833 CA 1.289 7 residues pruned to eliminate duplicates Z: 6 6.343 1.442 0.397 0.858 1.000 0.800 C 1.037 6 residues pruned to eliminate duplicates Z: 7 4.246 1.712 0.906 0.532 0.667 0.667 CB 0.772 7 residues pruned to eliminate duplicates Z: 6 2.675 1.633 0.344 0.373 0.600 0.400 CB 1.041 6 residues pruned to eliminate duplicates Z: 6 11.351 2.113 0.487 0.540 1.000 0.600 CA 1.553 6 residues pruned to eliminate duplicates Z: 18 6.449 1.595 0.101 0.411 0.882 0.412 CB 1.109 13 residues pruned to eliminate duplicates Z: 6 7.068 1.716 0.518 0.546 0.800 0.800 CB 1.450 6 residues pruned to eliminate duplicates Z: 60 39.421 2.123 0.761 0.472 0.915 0.644 CA 1.543 60 residues pruned to eliminate duplicates Z: 80 36.778 2.017 0.644 0.504 0.899 0.608 CB 1.383 80 residues pruned to eliminate duplicates Z: 13 5.779 1.761 0.492 0.361 0.750 0.583 CA 0.983 20 residues pruned to eliminate duplicates Z: 14 8.663 1.313 0.838 0.711 0.923 0.385 CB 0.891 Z: 15 19.642 1.829 0.778 0.664 1.000 0.643 CB 1.387 15 residues pruned to eliminate duplicates Z: 6 5.113 1.752 0.270 0.812 0.800 0.600 CB 0.979 7 residues pruned to eliminate duplicates Z: 6 5.163 1.802 -0.100 0.778 1.000 1.000 CB 1.115 Z: 51 29.999 2.000 0.617 0.543 0.940 0.660 CB 1.338 51 residues pruned to eliminate duplicates Z: 12 7.249 1.691 0.515 0.408 0.818 0.364 CB 1.148 12 residues pruned to eliminate duplicates Z: 103 46.719 2.108 0.682 0.488 0.941 0.608 CA 1.403 103 residues pruned to eliminate duplicates Z: 16 8.464 1.783 0.299 0.388 0.867 0.600 CA 1.227 16 residues pruned to eliminate duplicates Z: 25 22.049 2.054 0.681 0.599 0.917 0.625 CB 1.295 Z: 8 13.708 1.993 0.909 0.618 0.857 0.857 CA 1.420 8 residues pruned to eliminate duplicates Z: 11 4.347 1.632 -0.171 0.586 0.900 0.700 C 1.039 Z: 10 9.357 1.802 -0.112 0.779 1.000 0.667 C 1.523 Z: 20 12.650 1.922 0.644 0.457 0.789 0.421 CB 1.216 15 residues pruned to eliminate duplicates Z: 12 12.290 1.989 0.457 0.564 0.909 0.636 CA 1.322 12 residues pruned to eliminate duplicates Z: 26 25.886 2.005 0.657 0.563 0.960 0.640 CB 1.527 26 residues pruned to eliminate duplicates Z: 7 12.047 1.868 0.831 0.796 1.000 0.833 CB 1.109 7 residues pruned to eliminate duplicates Z: 16 10.052 1.886 0.427 0.403 0.800 0.533 CB 1.335 16 residues pruned to eliminate duplicates Z: 11 4.561 1.536 0.228 0.413 0.800 0.600 CB 1.047 Z: 12 11.781 1.746 0.676 0.494 0.909 0.727 CA 1.344 18 residues pruned to eliminate duplicates Z: 24 23.487 2.031 0.790 0.564 0.913 0.783 CA 1.386 24 residues pruned to eliminate duplicates Z: 16 7.954 1.485 0.781 0.399 0.867 0.533 CA 0.997 16 residues pruned to eliminate duplicates Z: 8 5.595 1.814 -0.179 0.588 0.857 0.571 C 1.523 Z: 6 5.479 1.764 0.742 0.800 1.000 1.000 CB 0.614 6 residues pruned to eliminate duplicates Z: 8 13.795 1.849 0.728 0.728 1.000 0.714 CA 1.329 8 residues pruned to eliminate duplicates Z: 50 32.036 2.005 0.669 0.527 0.939 0.612 CB 1.419 80 residues pruned to eliminate duplicates Z: 6 3.834 1.641 -0.109 0.591 1.000 0.800 CB 1.075 Z: 44 27.992 2.046 0.555 0.528 0.953 0.628 CA 1.369 64 residues pruned to eliminate duplicates Z: 10 19.211 1.932 0.775 0.658 1.000 0.667 CB 1.613 10 residues pruned to eliminate duplicates Z: 13 8.384 1.869 0.440 0.376 1.000 0.667 CB 1.027 13 residues pruned to eliminate duplicates Z: 25 15.440 1.970 0.559 0.425 0.833 0.500 CB 1.331 25 residues pruned to eliminate duplicates Z: 30 16.687 1.835 0.581 0.433 0.828 0.586 CB 1.383 53 residues pruned to eliminate duplicates Z: 26 20.056 1.932 0.693 0.546 0.880 0.840 CA 1.333 26 residues pruned to eliminate duplicates Z: 6 5.953 1.570 0.921 0.662 0.600 0.400 CA 1.266 6 residues pruned to eliminate duplicates Z: 28 26.068 2.006 0.719 0.486 0.963 0.556 CB 1.532 28 residues pruned to eliminate duplicates Z: 14 12.162 1.995 0.372 0.436 0.846 0.615 CA 1.556 14 residues pruned to eliminate duplicates Z: 8 7.263 1.623 0.760 0.658 0.857 0.714 N 0.968 Z: 6 4.430 1.756 0.281 0.599 1.000 0.400 CA 0.801 6 residues pruned to eliminate duplicates Z: 13 16.610 1.866 0.916 0.726 0.917 0.833 CA 1.194 13 residues pruned to eliminate duplicates Z: 64 40.345 2.145 0.725 0.509 0.921 0.603 CA 1.479 64 residues pruned to eliminate duplicates Z: 20 10.126 1.821 0.460 0.457 0.789 0.632 CB 1.157 20 residues pruned to eliminate duplicates Z: 14 15.650 1.964 0.608 0.644 0.923 0.692 CB 1.301 14 residues pruned to eliminate duplicates Z: 43 28.564 1.935 0.874 0.502 0.881 0.500 CA 1.378 43 residues pruned to eliminate duplicates Z: 11 7.635 1.637 -0.010 0.644 1.000 0.600 CB 1.302 7 residues pruned to eliminate duplicates Z: 9 9.167 1.775 0.489 0.635 0.875 0.750 CB 1.236 Z: 15 8.815 1.738 0.437 0.483 0.786 0.500 CA 1.221 30 residues pruned to eliminate duplicates Z: 6 3.692 1.364 0.504 0.466 0.800 0.600 C 1.042 Z: 40 26.477 2.010 0.660 0.490 0.949 0.641 CA 1.353 40 residues pruned to eliminate duplicates Z: 8 2.476 1.475 0.071 0.392 0.714 0.429 CA 0.930 Z: 23 16.783 2.079 0.415 0.456 0.909 0.364 CA 1.400 23 residues pruned to eliminate duplicates Z: 31 19.039 1.804 0.647 0.446 0.900 0.667 CB 1.373 31 residues pruned to eliminate duplicates Z: 6 9.516 1.929 0.276 0.674 1.000 0.800 CB 1.473 6 residues pruned to eliminate duplicates Z: 67 38.322 2.108 0.700 0.485 0.909 0.606 CA 1.469 67 residues pruned to eliminate duplicates Z: 8 3.761 1.383 -0.032 0.685 0.857 0.714 CB 1.045 Z: 20 10.185 1.850 0.386 0.329 0.895 0.684 CA 1.229 20 residues pruned to eliminate duplicates Z: 6 2.861 1.706 -0.151 0.428 0.800 0.600 CB 1.189 Z: 14 27.601 2.034 0.967 0.817 1.000 1.000 CB 1.452 14 residues pruned to eliminate duplicates Z: 65 35.719 2.036 0.678 0.492 0.938 0.625 CA 1.404 65 residues pruned to eliminate duplicates Z: 12 11.032 1.666 0.403 0.648 1.000 0.818 CA 1.239 12 residues pruned to eliminate duplicates Z: 21 14.705 1.792 0.868 0.567 0.850 0.500 CA 1.083 21 residues pruned to eliminate duplicates Z: 6 4.193 1.690 0.280 0.363 0.800 0.200 CB 1.255 Z: 8 7.438 1.862 0.456 0.463 0.857 0.571 CA 1.257 8 residues pruned to eliminate duplicates Z: 6 5.934 1.649 0.526 0.641 0.800 0.800 C 1.156 6 residues pruned to eliminate duplicates Z: 12 9.067 1.861 0.323 0.450 1.000 0.727 CA 1.169 12 residues pruned to eliminate duplicates Z: 15 9.560 1.755 0.339 0.377 0.929 0.571 CB 1.335 23 residues pruned to eliminate duplicates Z: 9 8.283 1.597 0.717 0.593 0.750 0.625 CA 1.302 Z: 95 43.794 2.141 0.654 0.457 0.904 0.574 CA 1.474 95 residues pruned to eliminate duplicates Z: 8 7.249 1.648 0.320 0.546 0.857 0.714 O 1.404 6 residues pruned to eliminate duplicates Z: 11 7.362 1.740 0.547 0.320 0.800 0.300 N 1.319 11 residues pruned to eliminate duplicates Z: 11 11.267 1.866 0.587 0.650 0.900 0.600 CA 1.162 10 residues pruned to eliminate duplicates Z: 17 17.877 1.923 0.709 0.559 0.938 0.625 CB 1.370 17 residues pruned to eliminate duplicates Z: 9 5.462 1.859 -0.152 0.753 1.000 0.625 CB 0.978 9 residues pruned to eliminate duplicates Z: 20 12.574 1.973 0.526 0.336 0.789 0.421 CA 1.451 20 residues pruned to eliminate duplicates Z: 21 16.095 1.861 0.766 0.545 0.950 0.650 CB 1.103 22 residues pruned to eliminate duplicates Z: 8 3.216 1.446 0.229 0.282 0.714 0.429 CA 1.225 Z: 11 8.197 1.765 0.857 0.525 0.900 0.700 CB 0.858 9 residues pruned to eliminate duplicates Z: 21 14.254 1.852 0.563 0.511 0.900 0.500 CB 1.210 21 residues pruned to eliminate duplicates Z: 45 28.804 2.058 0.627 0.479 0.932 0.455 CB 1.422 45 residues pruned to eliminate duplicates Z: 17 10.392 1.827 0.686 0.381 0.812 0.500 CB 1.179 17 residues pruned to eliminate duplicates Z: 97 34.157 1.924 0.550 0.426 0.906 0.615 CA 1.393 97 residues pruned to eliminate duplicates Z: 8 3.221 1.523 0.167 0.370 0.857 0.571 CB 0.919 Z: 9 11.557 1.888 0.541 0.654 1.000 0.875 CA 1.217 21 residues pruned to eliminate duplicates Z: 7 7.314 1.634 0.643 0.634 1.000 0.833 CB 0.981 Z: 11 8.055 1.875 0.543 0.513 0.800 0.600 CA 1.086 11 residues pruned to eliminate duplicates Z: 88 32.551 2.058 0.579 0.405 0.839 0.517 CA 1.414 102 residues pruned to eliminate duplicates Z: 90 45.719 2.157 0.719 0.471 0.899 0.573 CA 1.498 90 residues pruned to eliminate duplicates Z: 6 3.041 1.429 0.514 0.464 0.800 0.600 CB 0.815 Z: 8 7.875 1.823 0.655 0.349 1.000 0.857 CB 1.162 7 residues pruned to eliminate duplicates 6 1.191 1.385 0.280 0.381 0.600 0.400 N 0.568 ? Z: 10 5.137 1.586 0.052 0.331 0.889 0.444 CA 1.389 6 1.501 1.232 0.033 0.432 1.000 0.600 CB 0.566 ? Z: 60 29.853 2.003 0.561 0.493 0.915 0.644 CA 1.368 60 residues pruned to eliminate duplicates Z: 14 5.873 1.513 0.664 0.300 0.692 0.308 N 1.169 Z: 7 10.403 1.840 0.870 0.710 1.000 0.667 CA 1.021 7 residues pruned to eliminate duplicates Z: 9 5.952 1.802 -0.374 0.733 1.000 0.500 C 1.513 7 residues pruned to eliminate duplicates 6 1.794 1.510 0.056 0.270 0.600 0.400 CB 1.089 ? Z: 44 25.742 1.898 0.698 0.482 0.930 0.628 CA 1.334 44 residues pruned to eliminate duplicates Z: 10 8.394 1.623 0.565 0.541 0.889 0.778 CB 1.190 Z: 6 6.061 1.691 0.435 0.582 0.800 0.400 CB 1.291 Z: 11 4.624 1.528 -0.050 0.445 1.000 0.300 CB 1.067 11 residues pruned to eliminate duplicates Z: 55 27.646 1.983 0.499 0.485 0.944 0.463 CB 1.361 55 residues pruned to eliminate duplicates Z: 7 5.556 1.667 0.624 0.600 0.833 0.667 CA 0.914 7 residues pruned to eliminate duplicates Z: 7 5.135 1.602 0.232 0.523 1.000 0.667 CB 1.037 Z: 9 5.359 1.516 0.498 0.471 0.750 0.625 CA 1.146 9 residues pruned to eliminate duplicates Z: 13 12.752 1.926 0.583 0.474 0.917 0.750 CB 1.353 13 residues pruned to eliminate duplicates Z: 9 3.536 1.436 0.302 0.383 0.750 0.625 C 1.010 8 residues pruned to eliminate duplicates Z: 6 4.053 1.411 0.230 0.464 1.000 0.600 CB 1.084 Z: 16 9.393 1.710 0.411 0.452 0.867 0.667 CB 1.218 16 residues pruned to eliminate duplicates Z: 20 17.946 2.009 0.670 0.553 0.947 0.579 CA 1.231 20 residues pruned to eliminate duplicates Z: 50 30.584 1.936 0.702 0.533 0.980 0.694 CA 1.311 50 residues pruned to eliminate duplicates Z: 8 16.085 1.924 0.664 0.838 1.000 0.857 CA 1.419 8 residues pruned to eliminate duplicates Z: 7 2.058 1.396 0.165 0.385 0.667 0.500 N 0.876 5 residues pruned to eliminate duplicates Z: 7 3.881 1.321 0.459 0.340 1.000 0.500 CB 0.979 Z: 18 12.640 1.816 0.752 0.381 0.824 0.529 CA 1.327 18 residues pruned to eliminate duplicates Z: 8 5.967 1.730 0.872 0.553 1.000 0.714 CB 0.661 8 residues pruned to eliminate duplicates Z: 9 13.030 1.888 0.711 0.546 1.000 0.875 CB 1.363 8 residues pruned to eliminate duplicates Z: 15 14.441 1.923 0.560 0.553 0.929 0.643 CB 1.315 15 residues pruned to eliminate duplicates Z: 49 27.761 2.008 0.572 0.463 0.938 0.625 CA 1.406 49 residues pruned to eliminate duplicates Z: 16 10.057 1.734 0.619 0.430 0.733 0.467 CA 1.356 16 residues pruned to eliminate duplicates Z: 9 5.704 1.594 0.213 0.526 0.875 0.500 CB 1.162 9 residues pruned to eliminate duplicates Z: 9 4.318 1.646 -0.313 0.530 1.000 0.500 C 1.311 8 residues pruned to eliminate duplicates Z: 10 8.971 1.727 0.371 0.565 0.889 0.333 C 1.334 10 residues pruned to eliminate duplicates Z: 7 2.538 1.668 0.184 0.410 0.833 0.667 CB 0.692 Z: 9 7.500 1.773 0.466 0.432 1.000 0.500 CA 1.094 Z: 33 14.675 1.888 0.531 0.450 0.906 0.500 CB 1.043 33 residues pruned to eliminate duplicates Z: 18 10.145 1.772 0.431 0.501 0.882 0.529 CA 1.098 18 residues pruned to eliminate duplicates Z: 7 3.539 1.529 0.241 0.461 0.833 0.500 CB 0.951 Z: 7 8.039 2.097 0.335 0.536 0.833 0.500 CB 1.359 7 residues pruned to eliminate duplicates Z: 14 18.594 1.909 0.820 0.650 0.923 0.769 CA 1.399 14 residues pruned to eliminate duplicates Z: 6 3.092 1.560 0.535 0.817 1.000 1.000 CB 0.439 Z: 11 5.344 1.809 0.557 0.551 0.800 0.500 CB 0.714 11 residues pruned to eliminate duplicates Z: 31 21.241 2.005 0.396 0.480 0.900 0.600 CA 1.570 31 residues pruned to eliminate duplicates Z: 18 16.029 1.901 0.339 0.578 0.941 0.647 CA 1.504 18 residues pruned to eliminate duplicates Z: 8 5.225 1.752 0.301 0.427 0.857 0.429 CB 1.090 8 residues pruned to eliminate duplicates Z: 7 4.725 1.502 0.176 0.557 0.833 0.500 C 1.241 Z: 6 3.213 1.719 0.158 0.268 0.800 0.400 CA 1.176 6 residues pruned to eliminate duplicates Z: 6 4.660 1.462 0.587 0.528 0.800 0.400 C 1.093 Z: 7 3.813 1.758 -0.439 0.870 1.000 0.667 C 1.153 5 residues pruned to eliminate duplicates Z: 35 15.310 1.962 0.432 0.349 0.853 0.324 CA 1.291 23 residues pruned to eliminate duplicates Z: 12 7.133 2.042 0.220 0.413 0.818 0.455 CA 1.155 12 residues pruned to eliminate duplicates Z: 40 17.633 1.868 0.539 0.393 0.821 0.538 CB 1.341 40 residues pruned to eliminate duplicates Z: 21 23.590 2.031 0.637 0.592 0.950 0.600 CB 1.530 21 residues pruned to eliminate duplicates Z: 8 11.443 1.817 0.523 0.630 1.000 0.857 CB 1.383 Z: 7 11.601 1.898 0.963 0.649 0.833 0.500 CA 1.328 7 residues pruned to eliminate duplicates Z: 6 4.775 1.699 -0.243 0.813 1.000 1.000 C 1.264 Z: 23 13.280 1.830 0.434 0.576 0.909 0.545 CB 1.104 23 residues pruned to eliminate duplicates Z: 8 5.614 1.780 0.285 0.305 0.857 0.286 N 1.346 8 residues pruned to eliminate duplicates Z: 7 3.730 1.743 -0.130 0.604 1.000 0.833 CB 0.910 7 residues pruned to eliminate duplicates Z: 93 37.860 1.948 0.667 0.457 0.924 0.609 CB 1.375 93 residues pruned to eliminate duplicates Z: 6 5.907 1.637 0.521 0.667 1.000 1.000 CB 0.910 6 residues pruned to eliminate duplicates Z: 16 12.634 1.825 0.488 0.555 0.933 0.733 CA 1.220 16 residues pruned to eliminate duplicates Z: 6 7.860 1.744 0.367 0.668 1.000 0.600 CB 1.262 6 residues pruned to eliminate duplicates Z: 8 5.368 1.779 -0.054 0.491 1.000 0.571 CB 1.217 7 residues pruned to eliminate duplicates Z: 19 12.816 1.947 0.374 0.547 0.889 0.556 CA 1.214 19 residues pruned to eliminate duplicates Z: 6 5.121 1.815 -0.190 0.624 1.000 0.800 C 1.386 5 residues pruned to eliminate duplicates Z: 11 6.549 1.770 0.658 0.375 0.700 0.400 CB 1.152 11 residues pruned to eliminate duplicates Z: 14 8.912 1.708 0.311 0.565 0.846 0.692 CB 1.225 26 residues pruned to eliminate duplicates Z: 6 4.297 1.678 0.637 0.275 0.800 0.600 CB 1.127 Z: 26 18.338 2.039 0.578 0.479 0.800 0.560 CA 1.456 26 residues pruned to eliminate duplicates Z: 7 7.541 1.776 0.856 0.683 1.000 0.833 CB 0.789 Z: 8 5.542 1.706 -0.074 0.506 1.000 0.571 CB 1.317 8 residues pruned to eliminate duplicates 6 1.764 1.354 0.208 0.100 0.800 0.600 CA 1.005 ? Z: 101 41.319 1.978 0.749 0.453 0.920 0.640 CA 1.362 101 residues pruned to eliminate duplicates Z: 8 5.887 1.504 0.367 0.621 1.000 0.286 CA 0.966 8 residues pruned to eliminate duplicates Z: 11 10.223 1.850 0.543 0.578 0.900 0.700 CA 1.167 11 residues pruned to eliminate duplicates Z: 32 24.735 2.013 0.618 0.501 0.935 0.645 CB 1.456 32 residues pruned to eliminate duplicates Z: 6 4.670 1.670 0.656 0.455 0.800 0.600 CB 0.988 6 residues pruned to eliminate duplicates Z: 6 2.979 1.363 -0.103 0.573 1.000 0.600 C 1.016 Z: 16 7.924 1.886 0.406 0.425 0.733 0.467 CB 1.137 16 residues pruned to eliminate duplicates Z: 8 9.738 1.814 0.699 0.734 0.857 0.857 CB 1.130 8 residues pruned to eliminate duplicates Z: 14 13.322 1.870 0.733 0.560 1.000 0.538 CB 1.075 14 residues pruned to eliminate duplicates Z: 7 4.450 1.767 -0.025 0.532 0.667 0.333 CB 1.532 5 residues pruned to eliminate duplicates Z: 6 3.145 1.606 0.104 0.661 1.000 0.600 CB 0.683 6 residues pruned to eliminate duplicates 6 1.176 1.500 0.335 0.100 0.400 0.400 N 1.094 ? Z: 7 5.308 1.600 -0.097 0.722 1.000 1.000 C 1.228 7 residues pruned to eliminate duplicates Z: 42 16.972 1.896 0.663 0.340 0.854 0.488 CA 1.172 42 residues pruned to eliminate duplicates Z: 11 4.065 1.489 0.249 0.274 1.000 0.400 CB 0.893 11 residues pruned to eliminate duplicates Z: 6 2.773 1.554 0.584 0.120 0.800 0.400 CA 1.016 Z: 6 2.553 1.408 0.207 0.352 0.800 0.400 N 0.985 Z: 6 7.697 1.820 0.644 0.445 0.800 0.600 CA 1.522 Z: 13 7.158 1.758 0.541 0.462 0.833 0.667 CA 0.951 13 residues pruned to eliminate duplicates Z: 9 5.328 1.721 0.090 0.538 0.875 0.375 CB 1.106 Z: 13 4.899 1.551 0.250 0.393 0.917 0.583 N 0.891 Z: 7 3.055 1.544 -0.062 0.250 1.000 0.333 C 1.149 Z: 8 6.665 1.565 1.041 0.608 1.000 0.571 CB 0.712 Z: 8 5.685 1.723 0.033 0.635 1.000 0.714 CB 1.063 7 residues pruned to eliminate duplicates Z: 6 2.441 1.504 -0.261 0.624 1.000 0.600 CB 0.873 Z: 6 2.767 1.361 0.441 0.474 1.000 0.600 CB 0.648 Z: 12 4.755 1.710 -0.007 0.392 0.727 0.273 CA 1.301 12 residues pruned to eliminate duplicates Z: 13 8.126 1.995 0.129 0.365 0.833 0.417 CA 1.445 13 residues pruned to eliminate duplicates 7 1.966 1.610 0.126 0.085 0.667 0.167 CB 1.135 ? Z: 7 10.952 1.814 0.902 0.719 0.833 0.833 CB 1.276 7 residues pruned to eliminate duplicates Z: 80 33.861 1.942 0.638 0.488 0.911 0.658 CA 1.330 80 residues pruned to eliminate duplicates Z: 6 4.603 1.785 0.023 0.380 1.000 0.600 CB 1.282 6 residues pruned to eliminate duplicates Z: 6 5.070 1.450 0.483 0.635 0.800 0.400 CB 1.161 6 residues pruned to eliminate duplicates Z: 14 5.834 1.607 0.263 0.392 0.846 0.462 CB 1.056 25 residues pruned to eliminate duplicates 6 1.561 1.083 0.207 0.290 1.000 0.600 O 0.676 ? Z: 47 43.001 2.154 0.746 0.595 0.978 0.717 CA 1.574 47 residues pruned to eliminate duplicates Z: 9 3.729 1.562 0.044 0.359 0.750 0.375 CB 1.255 13 residues pruned to eliminate duplicates Z: 6 7.466 1.580 0.531 0.634 1.000 1.000 CB 1.217 6 residues pruned to eliminate duplicates Z: 6 2.013 1.407 -0.119 0.490 0.800 0.400 CB 0.917 Z: 7 5.465 1.720 -0.138 0.862 1.000 1.000 CB 1.104 Z: 7 2.089 1.363 0.172 0.460 0.667 0.667 CA 0.835 Z: 7 3.131 1.407 0.326 0.454 0.833 0.500 N 0.862 Z: 33 27.058 2.103 0.708 0.519 0.906 0.562 CA 1.441 33 residues pruned to eliminate duplicates Z: 20 14.893 1.763 0.417 0.682 0.842 0.632 CB 1.375 16 residues pruned to eliminate duplicates Z: 65 43.317 2.099 0.818 0.539 0.922 0.562 CA 1.481 65 residues pruned to eliminate duplicates Z: 25 15.589 2.003 0.480 0.479 0.833 0.458 CB 1.316 25 residues pruned to eliminate duplicates Z: 6 3.142 1.363 0.611 0.358 0.800 0.600 CA 0.932 6 residues pruned to eliminate duplicates Z: 9 8.574 1.704 0.536 0.494 0.875 0.500 C 1.331 9 residues pruned to eliminate duplicates Z: 8 3.156 1.305 0.230 0.585 1.000 0.429 CB 0.685 Z: 10 5.089 1.478 0.648 0.626 0.778 0.667 CB 0.795 7 residues pruned to eliminate duplicates Z: 7 4.909 1.833 0.373 0.464 0.833 0.500 CA 0.991 7 residues pruned to eliminate duplicates Z: 7 2.767 1.306 0.528 0.311 0.833 0.333 CB 0.838 Z: 11 5.206 1.497 0.634 0.398 0.900 0.400 CB 0.832 Z: 17 5.100 1.468 0.517 0.467 0.875 0.500 CB 0.677 17 residues pruned to eliminate duplicates Z: 6 7.893 1.648 0.859 0.619 0.800 0.600 CA 1.287 6 residues pruned to eliminate duplicates Z: 8 6.118 1.620 0.375 0.536 0.857 0.429 N 1.170 Z: 9 6.172 1.765 0.315 0.783 0.875 0.750 N 0.837 Z: 7 2.598 1.678 -0.094 0.529 0.667 0.667 CB 1.017 6 1.715 1.486 0.134 0.231 0.800 0.400 CB 0.779 ? Z: 8 7.155 1.766 -0.034 0.784 1.000 0.714 CB 1.235 10 residues pruned to eliminate duplicates Z: 60 30.856 2.003 0.716 0.502 0.881 0.644 CB 1.323 60 residues pruned to eliminate duplicates Z: 23 14.117 2.119 0.328 0.433 0.864 0.318 CA 1.326 23 residues pruned to eliminate duplicates Z: 16 7.973 1.578 0.500 0.402 0.800 0.267 CA 1.205 16 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 15 5.251 1.591 0.318 0.244 0.786 0.286 CA 1.145 17 residues pruned to eliminate duplicates Z: 7 3.035 1.487 0.109 0.574 0.667 0.333 CB 1.048 Z: 7 11.554 1.825 0.847 0.820 1.000 0.667 CA 1.060 7 residues pruned to eliminate duplicates Z: 18 10.245 1.785 0.677 0.375 0.824 0.647 CB 1.152 18 residues pruned to eliminate duplicates Z: 17 11.269 1.843 0.669 0.407 0.938 0.688 CB 1.078 17 residues pruned to eliminate duplicates Z: 20 13.273 1.821 0.672 0.395 0.947 0.579 CB 1.179 20 residues pruned to eliminate duplicates Z: 20 10.374 1.785 0.611 0.359 0.789 0.632 CB 1.221 20 residues pruned to eliminate duplicates Z: 16 11.231 1.861 0.728 0.394 0.867 0.600 CB 1.163 16 residues pruned to eliminate duplicates Z: 14 12.321 1.815 0.933 0.417 0.923 0.615 CB 1.151 14 residues pruned to eliminate duplicates Z: 19 12.841 1.763 0.884 0.442 0.889 0.722 CB 1.088 19 residues pruned to eliminate duplicates Z: 17 15.548 1.813 0.704 0.483 0.938 0.625 CA 1.365 17 residues pruned to eliminate duplicates Z: 14 14.910 1.954 0.738 0.498 1.000 0.692 CB 1.220 14 residues pruned to eliminate duplicates Z: 17 13.554 1.818 0.694 0.488 0.875 0.625 CA 1.272 17 residues pruned to eliminate duplicates Z: 17 16.313 1.791 0.823 0.544 1.000 0.750 CA 1.196 17 residues pruned to eliminate duplicates Z: 6 4.192 1.404 1.014 0.367 0.800 0.600 N 0.956 6 residues pruned to eliminate duplicates Z: 26 19.552 1.920 0.741 0.508 0.920 0.600 CA 1.262 26 residues pruned to eliminate duplicates Z: 13 16.275 2.025 0.776 0.534 0.917 0.500 CB 1.378 13 residues pruned to eliminate duplicates Z: 30 23.257 1.979 0.787 0.539 0.897 0.552 CA 1.310 30 residues pruned to eliminate duplicates Z: 43 27.073 1.941 0.905 0.530 0.881 0.571 CA 1.245 43 residues pruned to eliminate duplicates Z: 37 31.339 2.004 0.880 0.610 0.889 0.611 CB 1.405 37 residues pruned to eliminate duplicates Z: 21 27.372 2.055 0.950 0.607 0.950 0.700 CA 1.452 21 residues pruned to eliminate duplicates Z: 21 19.051 2.012 0.940 0.535 0.850 0.650 CA 1.240 21 residues pruned to eliminate duplicates Z: 28 24.047 1.956 1.033 0.547 0.889 0.556 CA 1.250 28 residues pruned to eliminate duplicates Z: 58 32.097 1.993 0.671 0.510 0.930 0.649 CA 1.359 58 residues pruned to eliminate duplicates Z: 38 26.691 1.994 0.810 0.528 0.892 0.649 CA 1.327 38 residues pruned to eliminate duplicates Z: 46 25.463 1.995 0.609 0.501 0.911 0.556 CA 1.297 46 residues pruned to eliminate duplicates Z: 32 27.607 1.954 0.929 0.582 0.903 0.613 CA 1.346 32 residues pruned to eliminate duplicates Z: 55 28.219 1.900 0.666 0.518 0.926 0.556 CB 1.287 142 residues pruned to eliminate duplicates Z: 43 25.846 2.024 0.587 0.509 0.905 0.571 CA 1.360 Z: 7 3.497 1.649 0.758 0.214 0.667 0.333 CA 1.035 7 residues pruned to eliminate duplicates Z: 35 20.109 1.896 0.556 0.507 0.912 0.559 CA 1.273 35 residues pruned to eliminate duplicates Z: 8 9.391 1.735 1.072 0.463 0.857 0.571 CB 1.196 8 residues pruned to eliminate duplicates Z: 14 12.908 1.806 0.764 0.518 0.692 0.692 C 1.595 14 residues pruned to eliminate duplicates Z: 27 19.731 1.962 0.490 0.513 0.962 0.615 CA 1.359 27 residues pruned to eliminate duplicates Z: 79 26.272 1.895 0.485 0.418 0.821 0.538 CA 1.403 122 residues pruned to eliminate duplicates Z: 28 19.384 1.982 0.559 0.546 0.852 0.667 CA 1.355 Z: 6 4.013 1.451 0.885 0.283 0.800 0.400 N 1.047 6 residues pruned to eliminate duplicates Z: 28 17.203 1.870 0.530 0.503 0.852 0.667 CA 1.354 29 residues pruned to eliminate duplicates Z: 7 4.521 1.296 0.878 0.511 0.833 0.667 CA 0.900 7 residues pruned to eliminate duplicates Z: 47 26.561 2.003 0.659 0.461 0.913 0.609 CB 1.343 20 residues pruned to eliminate duplicates Z: 6 5.917 1.577 0.730 0.424 0.800 0.600 CA 1.312 6 residues pruned to eliminate duplicates Z: 10 14.328 1.894 0.904 0.683 0.889 0.889 CA 1.260 10 residues pruned to eliminate duplicates Z: 12 12.615 1.848 0.457 0.560 0.909 0.455 CA 1.465 12 residues pruned to eliminate duplicates Z: 12 15.612 1.862 0.885 0.613 0.818 0.818 CA 1.472 12 residues pruned to eliminate duplicates Z: 28 20.520 1.948 0.590 0.571 0.926 0.667 CA 1.285 28 residues pruned to eliminate duplicates Z: 16 17.178 1.982 0.708 0.640 0.933 0.733 CA 1.231 16 residues pruned to eliminate duplicates Z: 19 21.571 2.014 0.748 0.581 1.000 0.722 CA 1.336 19 residues pruned to eliminate duplicates Z: 41 18.996 1.829 0.414 0.449 0.900 0.500 CB 1.360 95 residues pruned to eliminate duplicates Z: 21 16.224 1.925 0.693 0.538 0.900 0.600 CA 1.191 Z: 6 7.449 2.032 0.624 0.441 1.000 0.000 CB 1.072 6 residues pruned to eliminate duplicates Z: 27 22.905 1.972 0.748 0.588 0.923 0.538 CA 1.297 30 residues pruned to eliminate duplicates Z: 6 3.876 1.491 0.168 0.354 1.000 0.600 CA 1.165 Z: 6 4.118 1.464 0.806 0.295 1.000 0.400 CA 0.876 Z: 6 2.419 1.680 0.643 0.129 0.600 0.200 CA 1.039 5 residues pruned to eliminate duplicates Z: 6 2.412 1.801 0.366 0.145 0.800 0.200 CA 0.849 6 residues pruned to eliminate duplicates Z: 31 20.014 1.947 0.700 0.501 0.900 0.567 CB 1.226 21 residues pruned to eliminate duplicates Z: 7 4.852 1.516 0.886 0.419 1.000 0.667 CA 0.754 Z: 6 4.825 1.787 0.268 0.328 1.000 0.400 CA 1.150 8 residues pruned to eliminate duplicates Z: 6 4.908 1.447 0.651 0.453 1.000 0.400 CA 0.964 6 residues pruned to eliminate duplicates Z: 11 11.173 1.872 0.489 0.555 1.000 0.600 CB 1.202 11 residues pruned to eliminate duplicates Z: 6 3.931 1.698 0.447 0.171 0.800 0.400 C 1.333 6 residues pruned to eliminate duplicates Z: 9 14.002 2.214 0.435 0.439 1.000 0.625 CA 1.658 9 residues pruned to eliminate duplicates Z: 9 9.960 2.082 0.449 0.398 0.875 0.500 CA 1.487 9 residues pruned to eliminate duplicates Z: 26 14.986 1.981 0.666 0.341 0.920 0.520 CB 1.174 24 residues pruned to eliminate duplicates 6 1.951 1.139 0.540 0.273 1.000 0.600 CA 0.644 ? Z: 6 7.600 1.605 1.023 0.342 1.000 0.600 CA 1.242 6 residues pruned to eliminate duplicates Z: 31 17.638 1.877 0.558 0.537 0.933 0.567 CB 1.138 31 residues pruned to eliminate duplicates Z: 15 9.874 1.866 0.419 0.600 0.786 0.571 CB 1.153 15 residues pruned to eliminate duplicates Z: 14 11.124 1.896 0.447 0.563 0.769 0.538 CB 1.375 14 residues pruned to eliminate duplicates Z: 77 42.508 2.091 0.692 0.507 0.921 0.579 CB 1.486 77 residues pruned to eliminate duplicates Z: 20 16.251 1.894 0.554 0.619 0.895 0.579 CB 1.265 20 residues pruned to eliminate duplicates Z: 14 14.217 2.003 0.566 0.688 0.846 0.692 CB 1.251 14 residues pruned to eliminate duplicates Z: 12 19.734 2.020 0.815 0.674 1.000 0.727 CB 1.383 12 residues pruned to eliminate duplicates Z: 23 13.389 1.786 0.607 0.468 0.909 0.545 CB 1.130 23 residues pruned to eliminate duplicates Z: 19 11.847 1.888 0.605 0.529 0.833 0.500 CB 1.075 19 residues pruned to eliminate duplicates Z: 17 15.026 1.820 0.718 0.635 0.875 0.500 CB 1.209 17 residues pruned to eliminate duplicates Z: 12 4.463 1.684 0.463 0.309 0.818 0.273 CB 0.825 12 residues pruned to eliminate duplicates Z: 77 43.588 2.136 0.738 0.477 0.921 0.605 CA 1.497 77 residues pruned to eliminate duplicates Z: 64 42.537 2.153 0.737 0.483 0.921 0.587 CA 1.584 64 residues pruned to eliminate duplicates Z: 90 48.854 2.132 0.766 0.491 0.933 0.618 CA 1.488 90 residues pruned to eliminate duplicates Z: 8 4.348 1.727 0.386 0.257 0.857 0.571 CB 1.058 8 residues pruned to eliminate duplicates Z: 13 12.279 1.806 0.394 0.529 1.000 0.500 CA 1.368 13 residues pruned to eliminate duplicates Z: 13 7.674 1.733 0.517 0.462 0.833 0.750 CB 1.051 13 residues pruned to eliminate duplicates Z: 23 18.697 2.055 0.766 0.528 0.818 0.682 CA 1.305 23 residues pruned to eliminate duplicates Z: 37 24.294 2.081 0.642 0.468 0.861 0.472 CA 1.422 37 residues pruned to eliminate duplicates Z: 79 44.434 2.107 0.818 0.492 0.897 0.590 CA 1.476 79 residues pruned to eliminate duplicates Z: 77 40.874 2.128 0.645 0.446 0.934 0.566 CA 1.516 77 residues pruned to eliminate duplicates Z: 16 11.674 1.968 0.660 0.459 0.867 0.667 CB 1.110 16 residues pruned to eliminate duplicates Z: 82 43.434 2.163 0.681 0.487 0.914 0.580 CA 1.472 82 residues pruned to eliminate duplicates Z: 59 39.878 2.172 0.738 0.508 0.931 0.655 CA 1.478 59 residues pruned to eliminate duplicates Z: 80 41.936 2.115 0.715 0.446 0.911 0.570 CA 1.508 80 residues pruned to eliminate duplicates Z: 35 32.058 2.216 0.768 0.486 0.912 0.529 CA 1.561 35 residues pruned to eliminate duplicates Z: 34 24.679 2.101 0.736 0.414 0.909 0.515 CA 1.418 34 residues pruned to eliminate duplicates Z: 56 43.174 2.214 0.764 0.523 0.927 0.564 CA 1.571 56 residues pruned to eliminate duplicates Z: 59 40.290 2.157 0.780 0.492 0.914 0.569 CA 1.519 59 residues pruned to eliminate duplicates Z: 109 43.709 2.118 0.647 0.440 0.870 0.500 CA 1.474 109 residues pruned to eliminate duplicates Z: 93 40.612 2.105 0.652 0.444 0.891 0.609 CA 1.447 93 residues pruned to eliminate duplicates Z: 62 39.278 2.158 0.770 0.522 0.869 0.607 CA 1.482 62 residues pruned to eliminate duplicates Z: 18 15.572 2.012 0.674 0.367 0.824 0.353 CA 1.571 18 residues pruned to eliminate duplicates Z: 83 40.259 2.106 0.699 0.492 0.878 0.634 CA 1.428 83 residues pruned to eliminate duplicates Z: 57 44.860 2.213 0.700 0.525 0.964 0.661 CA 1.613 57 residues pruned to eliminate duplicates Z: 50 40.353 2.193 0.704 0.525 0.939 0.633 CA 1.604 50 residues pruned to eliminate duplicates Z: 40 28.985 2.099 0.671 0.517 0.923 0.590 CA 1.410 40 residues pruned to eliminate duplicates Z: 76 44.304 2.139 0.792 0.478 0.920 0.640 CA 1.484 76 residues pruned to eliminate duplicates Z: 26 24.396 2.139 0.676 0.479 0.920 0.640 CA 1.512 26 residues pruned to eliminate duplicates Z: 35 23.228 2.051 0.595 0.413 0.912 0.529 CB 1.463 35 residues pruned to eliminate duplicates Z: 66 44.374 2.150 0.797 0.506 0.923 0.631 CA 1.534 66 residues pruned to eliminate duplicates Z: 101 49.268 2.145 0.755 0.471 0.930 0.590 CA 1.450 101 residues pruned to eliminate duplicates Z: 66 42.502 2.151 0.724 0.508 0.923 0.723 CA 1.528 66 residues pruned to eliminate duplicates Z: 83 42.043 2.114 0.725 0.458 0.902 0.585 CA 1.472 83 residues pruned to eliminate duplicates Z: 74 43.588 2.108 0.747 0.491 0.945 0.644 CA 1.478 74 residues pruned to eliminate duplicates Z: 64 40.330 2.157 0.691 0.482 0.921 0.603 CA 1.540 64 residues pruned to eliminate duplicates Z: 53 39.078 2.167 0.756 0.497 0.904 0.615 CA 1.580 53 residues pruned to eliminate duplicates Z: 57 37.811 2.161 0.817 0.489 0.875 0.589 CA 1.487 57 residues pruned to eliminate duplicates Z: 104 46.017 2.138 0.652 0.450 0.922 0.515 CA 1.465 104 residues pruned to eliminate duplicates Z: 102 48.473 2.147 0.729 0.450 0.921 0.634 CA 1.484 102 residues pruned to eliminate duplicates Z: 83 42.961 2.133 0.708 0.478 0.902 0.610 CA 1.476 83 residues pruned to eliminate duplicates Z: 80 40.864 2.100 0.727 0.455 0.911 0.582 CA 1.457 80 residues pruned to eliminate duplicates Z: 59 40.404 2.143 0.806 0.502 0.914 0.621 CA 1.497 59 residues pruned to eliminate duplicates Z: 92 44.459 2.112 0.723 0.448 0.901 0.505 CA 1.500 92 residues pruned to eliminate duplicates Z: 114 46.711 2.079 0.687 0.435 0.903 0.522 CA 1.485 114 residues pruned to eliminate duplicates Z: 68 43.280 2.149 0.824 0.497 0.925 0.612 CA 1.462 68 residues pruned to eliminate duplicates Z: 38 28.957 2.099 0.875 0.471 0.919 0.649 CA 1.355 38 residues pruned to eliminate duplicates Z: 90 42.707 2.122 0.735 0.452 0.876 0.573 CA 1.474 90 residues pruned to eliminate duplicates Z: 56 44.580 2.222 0.780 0.522 0.927 0.600 CA 1.603 56 residues pruned to eliminate duplicates Z: 61 44.826 2.155 0.883 0.523 0.917 0.667 CA 1.520 61 residues pruned to eliminate duplicates Z: 37 30.407 2.082 0.787 0.542 0.889 0.639 CA 1.471 37 residues pruned to eliminate duplicates Z: 81 45.125 2.158 0.706 0.492 0.925 0.613 CA 1.493 81 residues pruned to eliminate duplicates Z: 63 38.675 2.147 0.671 0.480 0.919 0.629 CA 1.520 63 residues pruned to eliminate duplicates Z: 86 40.426 2.128 0.662 0.452 0.882 0.529 CA 1.476 86 residues pruned to eliminate duplicates Z: 83 45.491 2.131 0.773 0.491 0.927 0.659 CA 1.447 83 residues pruned to eliminate duplicates Z: 79 41.492 2.091 0.734 0.452 0.936 0.551 CA 1.455 79 residues pruned to eliminate duplicates Z: 82 46.531 2.146 0.775 0.504 0.926 0.704 CA 1.460 82 residues pruned to eliminate duplicates Z: 76 37.585 2.145 0.644 0.441 0.893 0.520 CA 1.464 76 residues pruned to eliminate duplicates Z: 80 47.223 2.179 0.697 0.513 0.937 0.671 CA 1.514 80 residues pruned to eliminate duplicates Z: 79 40.463 2.115 0.755 0.445 0.872 0.538 CA 1.498 79 residues pruned to eliminate duplicates Z: 58 42.263 2.196 0.745 0.507 0.930 0.526 CA 1.560 58 residues pruned to eliminate duplicates Z: 71 36.245 2.074 0.628 0.461 0.900 0.529 CA 1.483 61 residues pruned to eliminate duplicates Z: 6 5.430 1.752 0.490 0.456 0.800 0.400 CA 1.216 6 residues pruned to eliminate duplicates Z: 68 37.968 2.119 0.726 0.468 0.881 0.582 CA 1.488 68 residues pruned to eliminate duplicates Z: 104 48.327 2.159 0.683 0.477 0.922 0.524 CA 1.453 104 residues pruned to eliminate duplicates Z: 80 46.496 2.166 0.776 0.512 0.911 0.671 CA 1.474 80 residues pruned to eliminate duplicates Z: 115 46.346 2.099 0.634 0.442 0.930 0.632 CA 1.445 115 residues pruned to eliminate duplicates Z: 48 23.434 2.096 0.533 0.416 0.872 0.383 CA 1.331 48 residues pruned to eliminate duplicates Z: 13 6.703 1.957 0.323 0.348 0.833 0.500 CA 1.057 13 residues pruned to eliminate duplicates Z: 109 49.622 2.137 0.654 0.490 0.917 0.602 CA 1.489 109 residues pruned to eliminate duplicates Z: 96 48.779 2.139 0.701 0.492 0.937 0.642 CA 1.480 96 residues pruned to eliminate duplicates Z: 11 7.804 1.966 0.539 0.312 0.800 0.400 CA 1.256 11 residues pruned to eliminate duplicates Z: 45 23.807 2.118 0.565 0.414 0.841 0.477 CA 1.409 45 residues pruned to eliminate duplicates Z: 65 42.990 2.138 0.749 0.488 0.953 0.625 CA 1.527 65 residues pruned to eliminate duplicates Z: 105 50.069 2.163 0.678 0.489 0.933 0.567 CA 1.467 105 residues pruned to eliminate duplicates Z: 14 10.548 1.922 0.691 0.314 0.846 0.308 CB 1.307 14 residues pruned to eliminate duplicates Z: 95 48.955 2.139 0.739 0.480 0.904 0.585 CA 1.533 95 residues pruned to eliminate duplicates Z: 102 49.868 2.174 0.714 0.481 0.911 0.594 CA 1.491 102 residues pruned to eliminate duplicates Z: 51 37.462 2.099 0.790 0.502 0.960 0.780 CA 1.465 51 residues pruned to eliminate duplicates Z: 80 45.056 2.151 0.666 0.490 0.937 0.582 CA 1.525 80 residues pruned to eliminate duplicates Z: 57 27.319 2.091 0.475 0.412 0.929 0.518 CA 1.398 45 residues pruned to eliminate duplicates Z: 6 2.498 1.413 0.279 0.471 0.800 0.800 N 0.796 Z: 6 4.491 1.450 0.852 0.323 1.000 0.400 CB 0.908 5 residues pruned to eliminate duplicates Z: 7 3.820 1.501 0.858 0.366 0.833 0.500 CA 0.775 Z: 6 3.105 1.438 0.647 0.334 1.000 0.400 CA 0.703 13 residues pruned to eliminate duplicates Z: 38 20.764 2.073 0.549 0.387 0.865 0.459 CA 1.385 45 residues pruned to eliminate duplicates Z: 37 22.843 2.146 0.558 0.403 0.889 0.472 CA 1.419 37 residues pruned to eliminate duplicates Z: 73 37.036 2.084 0.671 0.461 0.931 0.597 CA 1.401 73 residues pruned to eliminate duplicates Z: 21 10.588 2.070 0.398 0.315 0.850 0.350 CA 1.181 21 residues pruned to eliminate duplicates Z: 39 21.211 2.039 0.518 0.396 0.895 0.553 CB 1.388 39 residues pruned to eliminate duplicates Z: 100 49.995 2.156 0.745 0.476 0.949 0.586 CA 1.442 100 residues pruned to eliminate duplicates Z: 35 18.322 2.073 0.523 0.292 0.912 0.412 CA 1.378 35 residues pruned to eliminate duplicates Z: 37 21.302 2.099 0.609 0.366 0.889 0.472 CA 1.365 37 residues pruned to eliminate duplicates Z: 37 23.290 2.131 0.589 0.424 0.917 0.417 CA 1.354 37 residues pruned to eliminate duplicates Z: 11 11.939 2.206 0.680 0.384 0.900 0.300 CA 1.281 11 residues pruned to eliminate duplicates Z: 20 14.608 2.127 0.405 0.472 0.895 0.474 CA 1.288 20 residues pruned to eliminate duplicates Z: 39 24.460 2.132 0.631 0.450 0.895 0.632 CA 1.341 39 residues pruned to eliminate duplicates Z: 20 13.005 2.112 0.421 0.384 0.842 0.316 CA 1.335 20 residues pruned to eliminate duplicates Z: 31 18.147 2.089 0.563 0.419 0.867 0.600 CA 1.275 31 residues pruned to eliminate duplicates Z: 17 11.318 1.983 0.629 0.429 0.812 0.438 CB 1.161 17 residues pruned to eliminate duplicates Z: 37 22.605 2.105 0.582 0.423 0.917 0.556 CA 1.338 37 residues pruned to eliminate duplicates Z: 13 8.265 1.934 0.309 0.460 0.917 0.500 CA 1.070 13 residues pruned to eliminate duplicates Z: 14 10.741 2.041 0.412 0.483 0.846 0.462 CB 1.243 14 residues pruned to eliminate duplicates Z: 24 17.438 2.126 0.462 0.444 0.870 0.435 CA 1.425 24 residues pruned to eliminate duplicates Z: 43 21.589 2.072 0.611 0.427 0.857 0.548 CB 1.256 43 residues pruned to eliminate duplicates Z: 14 13.672 1.999 0.681 0.429 0.846 0.462 CA 1.435 14 residues pruned to eliminate duplicates Z: 15 12.051 2.024 0.576 0.397 0.786 0.357 CA 1.431 15 residues pruned to eliminate duplicates Z: 22 13.520 2.041 0.464 0.369 0.857 0.286 CA 1.326 22 residues pruned to eliminate duplicates Z: 12 15.386 2.108 0.747 0.453 0.909 0.364 CA 1.454 12 residues pruned to eliminate duplicates Z: 15 13.103 2.113 0.709 0.416 0.857 0.429 CB 1.236 15 residues pruned to eliminate duplicates Z: 22 16.897 2.080 0.626 0.445 0.857 0.476 CB 1.345 23 residues pruned to eliminate duplicates Z: 7 3.333 1.708 0.247 0.296 0.833 0.500 CB 0.963 7 residues pruned to eliminate duplicates Z: 8 10.974 2.148 0.673 0.575 0.857 0.286 CB 1.253 8 residues pruned to eliminate duplicates Z: 14 12.248 1.891 0.902 0.423 0.923 0.538 CB 1.108 14 residues pruned to eliminate duplicates Z: 10 13.616 2.004 1.226 0.543 0.889 0.667 CB 1.097 10 residues pruned to eliminate duplicates Z: 6 4.445 1.554 0.680 0.330 1.000 0.600 C 0.917 6 residues pruned to eliminate duplicates Z: 10 16.085 2.106 0.706 0.716 0.889 0.778 CA 1.381 10 residues pruned to eliminate duplicates Z: 6 2.756 1.325 0.603 0.347 0.800 0.600 N 0.857 5 residues pruned to eliminate duplicates Z: 7 5.118 1.482 0.510 0.479 0.833 0.500 O 1.145 7 residues pruned to eliminate duplicates Z: 18 5.832 1.979 0.219 0.279 0.588 0.353 CB 1.280 18 residues pruned to eliminate duplicates Z: 60 26.478 2.030 0.442 0.439 0.864 0.424 CB 1.451 60 residues pruned to eliminate duplicates Z: 21 9.838 1.984 0.403 0.354 0.700 0.300 CB 1.323 45 residues pruned to eliminate duplicates Z: 6 4.443 1.580 0.313 0.584 0.800 0.200 CA 1.105 6 residues pruned to eliminate duplicates Z: 59 24.639 1.999 0.572 0.371 0.810 0.500 CB 1.459 59 residues pruned to eliminate duplicates Z: 21 8.147 1.896 0.450 0.307 0.600 0.400 CB 1.369 21 residues pruned to eliminate duplicates Z: 20 10.602 1.979 0.581 0.302 0.684 0.368 CB 1.417 20 residues pruned to eliminate duplicates Z: 10 4.766 1.588 0.501 0.259 0.778 0.333 CB 1.129 10 residues pruned to eliminate duplicates Z: 18 9.967 1.827 0.649 0.346 0.765 0.353 CA 1.240 18 residues pruned to eliminate duplicates Z: 9 7.228 1.803 0.823 0.255 0.875 0.125 CA 1.177 9 residues pruned to eliminate duplicates Z: 16 14.199 2.004 0.550 0.440 0.933 0.400 CB 1.345 16 residues pruned to eliminate duplicates Z: 43 25.071 2.058 0.633 0.436 0.857 0.500 CB 1.436 43 residues pruned to eliminate duplicates Z: 16 8.261 1.727 0.623 0.244 0.867 0.533 CB 1.180 16 residues pruned to eliminate duplicates Z: 11 7.613 1.964 0.428 0.307 0.900 0.700 CB 1.182 11 residues pruned to eliminate duplicates Z: 48 22.635 2.052 0.515 0.401 0.851 0.553 CB 1.385 48 residues pruned to eliminate duplicates Z: 54 26.843 2.060 0.514 0.429 0.887 0.547 CB 1.436 54 residues pruned to eliminate duplicates Z: 11 7.462 1.986 0.512 0.365 0.900 0.500 CB 1.009 11 residues pruned to eliminate duplicates Z: 59 31.035 2.046 0.598 0.454 0.897 0.517 CB 1.457 59 residues pruned to eliminate duplicates Z: 13 12.261 2.081 0.872 0.392 0.750 0.583 CB 1.358 13 residues pruned to eliminate duplicates Z: 52 29.031 2.045 0.525 0.476 0.882 0.529 CB 1.514 52 residues pruned to eliminate duplicates Z: 38 27.099 2.114 0.677 0.490 0.865 0.541 CB 1.468 38 residues pruned to eliminate duplicates Z: 19 19.306 2.052 0.626 0.493 0.944 0.611 CB 1.455 19 residues pruned to eliminate duplicates Z: 50 28.257 2.061 0.592 0.479 0.898 0.531 CB 1.400 50 residues pruned to eliminate duplicates Z: 46 24.751 2.015 0.595 0.439 0.844 0.511 CB 1.448 46 residues pruned to eliminate duplicates Z: 47 26.339 2.073 0.598 0.456 0.870 0.522 CB 1.410 47 residues pruned to eliminate duplicates Z: 56 28.617 2.055 0.607 0.457 0.818 0.527 CB 1.492 56 residues pruned to eliminate duplicates Z: 32 22.710 2.030 0.628 0.495 0.871 0.452 CB 1.425 32 residues pruned to eliminate duplicates Z: 44 24.690 2.061 0.484 0.465 0.884 0.535 CB 1.445 44 residues pruned to eliminate duplicates Z: 45 27.237 2.042 0.559 0.476 0.886 0.477 CB 1.491 45 residues pruned to eliminate duplicates Z: 54 25.423 1.985 0.521 0.432 0.868 0.396 CB 1.430 54 residues pruned to eliminate duplicates Z: 36 15.613 1.966 0.438 0.415 0.857 0.429 CB 1.191 36 residues pruned to eliminate duplicates Z: 59 30.034 2.066 0.639 0.466 0.845 0.534 CB 1.426 59 residues pruned to eliminate duplicates Z: 39 26.765 2.122 0.635 0.484 0.868 0.500 CB 1.464 39 residues pruned to eliminate duplicates Z: 54 32.935 2.077 0.646 0.467 0.925 0.472 CB 1.480 54 residues pruned to eliminate duplicates Z: 28 21.027 2.062 0.558 0.458 0.963 0.593 CB 1.365 28 residues pruned to eliminate duplicates Z: 44 18.350 2.009 0.556 0.365 0.791 0.488 CB 1.308 44 residues pruned to eliminate duplicates Z: 38 26.464 2.123 0.592 0.496 0.892 0.595 CB 1.449 38 residues pruned to eliminate duplicates Z: 19 16.787 2.038 0.602 0.399 0.833 0.444 CB 1.617 19 residues pruned to eliminate duplicates Z: 34 24.416 2.007 0.597 0.441 0.909 0.576 CB 1.549 34 residues pruned to eliminate duplicates Z: 33 23.714 2.041 0.546 0.445 0.906 0.562 CA 1.552 33 residues pruned to eliminate duplicates Z: 30 20.326 2.023 0.653 0.425 0.828 0.517 CB 1.474 30 residues pruned to eliminate duplicates Z: 46 23.329 1.911 0.470 0.450 0.867 0.622 CB 1.504 46 residues pruned to eliminate duplicates Z: 19 16.152 2.018 0.571 0.474 0.833 0.556 CB 1.479 19 residues pruned to eliminate duplicates Z: 32 24.088 2.066 0.591 0.455 0.903 0.516 CB 1.526 32 residues pruned to eliminate duplicates Z: 31 18.907 2.004 0.488 0.445 0.867 0.567 CB 1.414 31 residues pruned to eliminate duplicates Z: 22 18.663 2.087 0.519 0.458 0.857 0.524 CB 1.564 22 residues pruned to eliminate duplicates Z: 56 26.186 2.002 0.524 0.442 0.891 0.582 CB 1.379 56 residues pruned to eliminate duplicates Z: 20 11.215 1.952 0.387 0.332 0.895 0.368 CB 1.277 20 residues pruned to eliminate duplicates Z: 40 20.948 1.957 0.486 0.417 0.923 0.410 CB 1.363 40 residues pruned to eliminate duplicates Z: 40 22.609 1.990 0.531 0.419 0.897 0.487 CA 1.441 40 residues pruned to eliminate duplicates Z: 25 17.817 2.032 0.620 0.364 0.833 0.583 CB 1.535 25 residues pruned to eliminate duplicates Z: 17 12.632 1.914 0.408 0.407 0.875 0.562 CA 1.476 17 residues pruned to eliminate duplicates Z: 17 13.184 1.870 0.441 0.403 0.938 0.500 CB 1.444 17 residues pruned to eliminate duplicates Z: 15 10.337 1.798 0.415 0.423 0.857 0.571 CB 1.373 15 residues pruned to eliminate duplicates Z: 17 11.977 1.898 0.351 0.422 0.938 0.500 CA 1.351 17 residues pruned to eliminate duplicates Z: 40 20.735 1.904 0.438 0.419 0.949 0.487 CB 1.391 40 residues pruned to eliminate duplicates Z: 18 12.215 1.828 0.329 0.352 0.941 0.412 CA 1.520 18 residues pruned to eliminate duplicates Z: 10 7.905 1.863 0.244 0.523 0.889 0.222 CA 1.250 10 residues pruned to eliminate duplicates Z: 22 13.872 1.842 0.494 0.400 0.857 0.571 CB 1.426 22 residues pruned to eliminate duplicates Z: 25 16.330 1.907 0.665 0.363 0.917 0.583 CB 1.327 25 residues pruned to eliminate duplicates Z: 18 9.585 1.835 0.596 0.459 0.765 0.529 CB 1.082 18 residues pruned to eliminate duplicates Z: 16 16.011 1.955 0.899 0.417 0.867 0.667 CA 1.401 29 residues pruned to eliminate duplicates Z: 17 8.792 1.851 0.372 0.379 0.750 0.562 CB 1.313 17 residues pruned to eliminate duplicates Z: 15 11.362 1.787 0.724 0.411 0.857 0.500 CB 1.262 Z: 6 2.154 1.408 -0.016 0.417 1.000 0.400 CA 0.757 6 residues pruned to eliminate duplicates Z: 12 10.694 1.955 0.534 0.452 0.909 0.636 CA 1.243 12 residues pruned to eliminate duplicates Z: 11 19.503 2.169 0.739 0.482 1.000 0.600 CA 1.664 11 residues pruned to eliminate duplicates Z: 10 15.909 2.002 0.646 0.640 1.000 0.556 CA 1.412 10 residues pruned to eliminate duplicates Z: 14 13.964 1.879 0.845 0.496 0.846 0.538 CB 1.326 14 residues pruned to eliminate duplicates Z: 12 14.679 1.974 1.017 0.488 0.818 0.545 CA 1.375 12 residues pruned to eliminate duplicates Z: 32 20.925 2.022 0.715 0.493 0.806 0.548 CB 1.353 32 residues pruned to eliminate duplicates Z: 17 11.401 1.947 0.354 0.388 0.938 0.438 CB 1.299 17 residues pruned to eliminate duplicates Z: 7 13.955 2.143 0.564 0.555 1.000 0.833 CA 1.611 7 residues pruned to eliminate duplicates Z: 13 14.550 2.101 0.829 0.555 0.833 0.667 CB 1.243 13 residues pruned to eliminate duplicates Z: 37 20.440 1.999 0.703 0.509 0.778 0.667 CB 1.275 37 residues pruned to eliminate duplicates Z: 39 24.655 1.991 0.650 0.508 0.868 0.553 CB 1.391 39 residues pruned to eliminate duplicates Z: 59 30.977 2.003 0.699 0.507 0.897 0.621 CB 1.323 59 residues pruned to eliminate duplicates Z: 61 29.534 1.990 0.686 0.511 0.867 0.667 CB 1.297 61 residues pruned to eliminate duplicates Z: 62 31.036 1.986 0.616 0.518 0.885 0.656 CA 1.374 62 residues pruned to eliminate duplicates Z: 44 23.578 1.990 0.784 0.527 0.791 0.581 CB 1.247 44 residues pruned to eliminate duplicates Z: 16 17.245 2.036 0.681 0.563 0.867 0.467 CA 1.412 Z: 6 3.905 1.728 0.820 0.327 0.600 0.400 CA 1.119 6 residues pruned to eliminate duplicates Z: 60 34.135 2.012 0.731 0.521 0.898 0.678 CB 1.391 76 residues pruned to eliminate duplicates Z: 60 31.320 2.013 0.587 0.516 0.881 0.627 CB 1.426 60 residues pruned to eliminate duplicates Z: 64 30.148 1.999 0.642 0.494 0.873 0.603 CB 1.333 64 residues pruned to eliminate duplicates Z: 32 27.687 2.074 0.811 0.519 0.903 0.613 CB 1.439 32 residues pruned to eliminate duplicates Z: 62 35.146 2.025 0.653 0.520 0.951 0.639 CB 1.386 62 residues pruned to eliminate duplicates Z: 54 29.709 1.989 0.554 0.525 0.981 0.604 CB 1.314 54 residues pruned to eliminate duplicates Z: 25 22.697 2.047 0.567 0.604 0.958 0.458 CB 1.365 Z: 6 3.891 1.754 0.322 0.216 1.000 0.400 CB 1.049 6 residues pruned to eliminate duplicates Z: 12 13.016 1.926 0.491 0.594 1.000 0.818 CB 1.250 12 residues pruned to eliminate duplicates Z: 7 4.909 1.487 0.284 0.508 0.833 0.833 CA 1.250 7 residues pruned to eliminate duplicates Z: 20 10.528 1.812 0.427 0.455 0.789 0.421 CA 1.239 20 residues pruned to eliminate duplicates Z: 40 24.622 1.956 0.654 0.459 0.923 0.641 CB 1.378 65 residues pruned to eliminate duplicates Z: 61 31.775 2.014 0.602 0.524 0.900 0.617 CB 1.380 61 residues pruned to eliminate duplicates Z: 63 29.870 1.976 0.590 0.479 0.887 0.565 CB 1.390 63 residues pruned to eliminate duplicates Z: 58 34.891 2.037 0.690 0.534 0.930 0.667 CB 1.397 58 residues pruned to eliminate duplicates Z: 58 30.922 2.014 0.670 0.502 0.877 0.509 CB 1.386 58 residues pruned to eliminate duplicates Z: 53 34.302 2.025 0.740 0.564 0.923 0.673 CB 1.375 53 residues pruned to eliminate duplicates Z: 59 32.718 2.009 0.616 0.525 0.931 0.603 CB 1.386 59 residues pruned to eliminate duplicates Z: 64 34.783 2.028 0.652 0.515 0.905 0.635 CB 1.424 64 residues pruned to eliminate duplicates Z: 59 32.667 2.043 0.637 0.519 0.914 0.638 CB 1.377 59 residues pruned to eliminate duplicates Z: 75 37.515 2.000 0.710 0.496 0.932 0.676 CB 1.372 75 residues pruned to eliminate duplicates Z: 36 23.032 1.922 0.620 0.452 0.971 0.714 CA 1.352 36 residues pruned to eliminate duplicates Z: 62 31.733 2.001 0.619 0.447 0.967 0.557 CA 1.368 62 residues pruned to eliminate duplicates Z: 37 21.438 1.902 0.671 0.430 0.917 0.694 CA 1.318 37 residues pruned to eliminate duplicates Z: 27 23.597 1.972 0.726 0.485 1.000 0.846 CA 1.380 27 residues pruned to eliminate duplicates Z: 30 19.271 1.928 0.685 0.463 0.897 0.724 CA 1.276 30 residues pruned to eliminate duplicates Z: 25 23.288 1.997 0.739 0.558 0.958 0.708 CA 1.350 25 residues pruned to eliminate duplicates Z: 26 21.464 1.969 0.739 0.526 0.960 0.640 CA 1.272 26 residues pruned to eliminate duplicates Z: 53 21.663 1.869 0.610 0.423 0.904 0.558 CA 1.196 53 residues pruned to eliminate duplicates Z: 26 20.036 1.955 0.713 0.507 0.920 0.640 CA 1.292 26 residues pruned to eliminate duplicates Z: 26 23.964 1.928 0.765 0.561 1.000 0.840 CA 1.327 26 residues pruned to eliminate duplicates Z: 28 25.065 1.961 0.853 0.496 0.963 0.741 CB 1.385 28 residues pruned to eliminate duplicates Z: 28 22.699 1.897 0.747 0.523 0.963 0.815 CA 1.338 28 residues pruned to eliminate duplicates Z: 26 24.566 1.960 0.817 0.566 0.960 0.800 CA 1.348 26 residues pruned to eliminate duplicates Z: 60 24.427 1.882 0.594 0.405 0.915 0.627 CB 1.280 60 residues pruned to eliminate duplicates Z: 37 23.687 1.890 0.636 0.505 0.972 0.694 CB 1.307 37 residues pruned to eliminate duplicates Z: 27 25.099 1.933 0.782 0.524 1.000 0.731 CB 1.395 27 residues pruned to eliminate duplicates Z: 27 23.772 1.894 0.892 0.528 1.000 0.808 CA 1.265 27 residues pruned to eliminate duplicates Z: 26 22.256 1.959 0.793 0.567 0.960 0.880 CA 1.237 26 residues pruned to eliminate duplicates Z: 55 33.527 2.039 0.713 0.469 0.944 0.611 CA 1.427 55 residues pruned to eliminate duplicates Z: 71 37.336 1.996 0.712 0.495 0.957 0.686 CA 1.372 71 residues pruned to eliminate duplicates Z: 72 38.411 1.988 0.760 0.475 0.958 0.676 CA 1.395 72 residues pruned to eliminate duplicates Z: 28 20.859 1.962 0.806 0.467 0.926 0.704 CB 1.265 28 residues pruned to eliminate duplicates Z: 37 27.636 2.015 0.736 0.513 0.972 0.667 CA 1.338 37 residues pruned to eliminate duplicates Z: 75 37.833 1.999 0.740 0.466 0.932 0.635 CA 1.404 75 residues pruned to eliminate duplicates Z: 77 36.811 1.973 0.696 0.489 0.908 0.671 CA 1.405 77 residues pruned to eliminate duplicates Z: 37 25.948 1.956 0.732 0.523 0.972 0.694 CA 1.283 37 residues pruned to eliminate duplicates Z: 107 37.124 1.989 0.608 0.438 0.877 0.547 CB 1.370 107 residues pruned to eliminate duplicates Z: 58 34.074 1.959 0.734 0.507 0.965 0.860 CA 1.367 58 residues pruned to eliminate duplicates Z: 49 29.727 1.954 0.646 0.518 0.979 0.688 CA 1.339 49 residues pruned to eliminate duplicates Z: 38 27.509 1.984 0.763 0.498 0.946 0.622 CA 1.369 38 residues pruned to eliminate duplicates Z: 77 29.788 1.901 0.558 0.426 0.908 0.553 CB 1.372 77 residues pruned to eliminate duplicates Z: 56 31.039 2.012 0.618 0.459 0.927 0.655 CB 1.446 56 residues pruned to eliminate duplicates Z: 24 16.657 1.988 0.564 0.406 0.913 0.522 CA 1.351 24 residues pruned to eliminate duplicates Z: 98 41.687 2.007 0.633 0.484 0.938 0.557 CB 1.399 98 residues pruned to eliminate duplicates Z: 17 11.934 1.733 0.860 0.426 0.812 0.562 CA 1.230 17 residues pruned to eliminate duplicates Z: 54 29.472 1.996 0.629 0.462 0.906 0.547 CB 1.429 54 residues pruned to eliminate duplicates Z: 50 32.108 1.983 0.750 0.488 0.980 0.694 CA 1.365 50 residues pruned to eliminate duplicates Z: 12 17.260 2.024 1.125 0.544 0.818 0.636 CA 1.417 12 residues pruned to eliminate duplicates Z: 43 26.088 2.027 0.646 0.424 0.929 0.571 CB 1.407 43 residues pruned to eliminate duplicates Z: 71 35.197 1.982 0.702 0.457 0.914 0.600 CA 1.425 71 residues pruned to eliminate duplicates Z: 54 29.705 2.010 0.679 0.453 0.906 0.623 CB 1.402 54 residues pruned to eliminate duplicates Z: 57 32.960 1.995 0.685 0.454 0.982 0.625 CA 1.399 57 residues pruned to eliminate duplicates Z: 69 32.497 2.005 0.650 0.421 0.926 0.618 CA 1.396 69 residues pruned to eliminate duplicates Z: 45 25.373 1.971 0.618 0.419 0.955 0.568 CB 1.367 45 residues pruned to eliminate duplicates Z: 84 42.135 2.015 0.732 0.496 0.940 0.699 CA 1.415 84 residues pruned to eliminate duplicates Z: 79 37.031 1.995 0.670 0.452 0.936 0.615 CA 1.413 79 residues pruned to eliminate duplicates Z: 42 22.583 1.920 0.640 0.427 0.878 0.634 CB 1.375 42 residues pruned to eliminate duplicates Z: 70 33.600 1.966 0.730 0.471 0.942 0.609 CB 1.300 70 residues pruned to eliminate duplicates Z: 24 17.152 1.990 0.590 0.469 0.870 0.609 CB 1.341 24 residues pruned to eliminate duplicates Z: 77 35.509 1.957 0.654 0.513 0.934 0.632 CB 1.329 77 residues pruned to eliminate duplicates Z: 36 18.881 1.947 0.574 0.378 0.857 0.571 CA 1.384 36 residues pruned to eliminate duplicates Z: 29 17.214 1.956 0.656 0.406 0.786 0.536 CA 1.411 29 residues pruned to eliminate duplicates Z: 73 38.358 2.007 0.794 0.446 0.944 0.639 CB 1.405 73 residues pruned to eliminate duplicates Z: 52 27.988 2.014 0.558 0.421 0.961 0.588 CB 1.412 52 residues pruned to eliminate duplicates Z: 87 37.006 1.955 0.696 0.445 0.919 0.605 CA 1.387 87 residues pruned to eliminate duplicates Z: 48 25.173 2.000 0.551 0.447 0.894 0.638 CA 1.398 48 residues pruned to eliminate duplicates Z: 36 27.371 1.994 0.768 0.487 0.914 0.600 CA 1.455 36 residues pruned to eliminate duplicates Z: 16 15.289 1.974 0.517 0.593 0.867 0.667 CB 1.392 16 residues pruned to eliminate duplicates Z: 78 35.039 1.980 0.661 0.458 0.935 0.688 CA 1.355 78 residues pruned to eliminate duplicates Z: 23 17.276 1.876 0.811 0.441 0.864 0.636 CB 1.333 23 residues pruned to eliminate duplicates Z: 14 11.585 1.915 0.764 0.407 0.846 0.308 CB 1.239 14 residues pruned to eliminate duplicates Z: 39 22.483 1.992 0.694 0.433 0.842 0.526 CA 1.375 39 residues pruned to eliminate duplicates Z: 35 26.775 2.019 0.719 0.434 0.971 0.559 CB 1.459 35 residues pruned to eliminate duplicates Z: 15 13.678 1.873 1.070 0.411 0.929 0.429 CB 1.115 15 residues pruned to eliminate duplicates Z: 45 24.888 1.962 0.597 0.433 0.932 0.614 CB 1.378 45 residues pruned to eliminate duplicates Z: 20 15.667 1.962 0.576 0.481 0.895 0.526 CB 1.324 20 residues pruned to eliminate duplicates Z: 19 13.028 1.883 0.602 0.405 0.833 0.556 CB 1.350 19 residues pruned to eliminate duplicates Z: 45 30.551 2.015 0.737 0.456 0.955 0.636 CB 1.442 45 residues pruned to eliminate duplicates Z: 83 36.157 1.957 0.758 0.444 0.927 0.646 CB 1.326 83 residues pruned to eliminate duplicates Z: 79 32.303 1.961 0.588 0.452 0.923 0.654 CB 1.337 79 residues pruned to eliminate duplicates Z: 92 36.364 1.967 0.669 0.445 0.901 0.615 CB 1.364 92 residues pruned to eliminate duplicates Z: 9 8.385 1.864 0.631 0.409 0.875 0.625 CB 1.226 9 residues pruned to eliminate duplicates Z: 78 36.555 1.984 0.777 0.453 0.922 0.623 CB 1.345 78 residues pruned to eliminate duplicates Z: 88 38.501 1.952 0.752 0.458 0.943 0.701 CB 1.337 88 residues pruned to eliminate duplicates Z: 20 12.270 1.788 0.770 0.412 0.842 0.526 CB 1.158 20 residues pruned to eliminate duplicates Z: 13 7.344 1.859 0.426 0.441 0.750 0.500 CB 1.133 13 residues pruned to eliminate duplicates Z: 15 8.239 1.826 0.545 0.369 0.786 0.500 CB 1.143 15 residues pruned to eliminate duplicates Z: 13 8.182 1.893 0.960 0.422 0.667 0.500 CB 1.036 13 residues pruned to eliminate duplicates Z: 11 7.880 1.574 0.848 0.519 0.800 0.600 CB 1.051 11 residues pruned to eliminate duplicates Z: 8 8.117 1.845 0.756 0.523 0.857 0.714 CB 1.080 8 residues pruned to eliminate duplicates Z: 11 5.311 1.638 0.322 0.288 0.900 0.600 CB 1.094 11 residues pruned to eliminate duplicates Z: 24 13.951 1.760 0.468 0.403 0.957 0.565 CB 1.302 24 residues pruned to eliminate duplicates Z: 17 14.763 1.958 0.530 0.467 0.938 0.500 CA 1.359 17 residues pruned to eliminate duplicates Z: 24 13.701 1.834 0.455 0.469 0.870 0.522 CB 1.270 24 residues pruned to eliminate duplicates Z: 17 15.670 1.918 0.818 0.407 1.000 0.562 CB 1.239 17 residues pruned to eliminate duplicates Z: 15 16.511 2.026 0.765 0.384 1.000 0.500 CB 1.397 15 residues pruned to eliminate duplicates Z: 15 16.543 1.898 0.760 0.503 1.000 0.571 CB 1.320 15 residues pruned to eliminate duplicates Z: 17 12.726 1.875 0.765 0.490 0.938 0.812 CB 1.036 17 residues pruned to eliminate duplicates Z: 19 12.529 1.862 0.693 0.371 0.889 0.444 CB 1.210 19 residues pruned to eliminate duplicates Z: 13 7.202 1.593 0.738 0.296 0.750 0.417 O 1.258 13 residues pruned to eliminate duplicates Z: 17 13.157 1.931 0.680 0.459 0.812 0.625 CB 1.302 17 residues pruned to eliminate duplicates Z: 18 13.238 1.890 0.604 0.461 0.882 0.412 CB 1.249 18 residues pruned to eliminate duplicates Z: 16 15.261 1.973 0.645 0.479 0.933 0.667 CB 1.328 16 residues pruned to eliminate duplicates Z: 36 30.697 2.082 0.704 0.505 0.971 0.714 CA 1.498 36 residues pruned to eliminate duplicates Z: 7 6.432 1.728 0.470 0.489 1.000 0.500 CA 1.046 7 residues pruned to eliminate duplicates Z: 40 25.649 1.963 0.732 0.531 0.872 0.538 CB 1.343 40 residues pruned to eliminate duplicates Z: 12 13.383 1.910 0.811 0.538 0.909 0.636 CA 1.236 12 residues pruned to eliminate duplicates Z: 39 31.609 2.000 0.847 0.578 0.947 0.632 CA 1.358 39 residues pruned to eliminate duplicates Z: 26 25.456 2.043 0.769 0.565 0.960 0.640 CB 1.377 26 residues pruned to eliminate duplicates Z: 31 19.555 1.916 0.701 0.476 0.867 0.533 CA 1.296 31 residues pruned to eliminate duplicates Z: 25 31.422 2.048 1.045 0.539 1.000 0.625 CB 1.474 25 residues pruned to eliminate duplicates Z: 31 20.630 1.987 0.739 0.402 0.900 0.500 CB 1.343 31 residues pruned to eliminate duplicates Z: 23 20.981 2.023 0.664 0.564 0.864 0.500 CB 1.447 23 residues pruned to eliminate duplicates Z: 24 25.751 2.075 0.847 0.531 0.957 0.565 CB 1.420 24 residues pruned to eliminate duplicates Z: 40 26.327 1.964 0.747 0.459 0.949 0.487 CB 1.351 40 residues pruned to eliminate duplicates Z: 25 27.285 2.029 0.909 0.513 0.958 0.625 CB 1.481 25 residues pruned to eliminate duplicates Z: 38 27.046 2.030 0.633 0.481 0.946 0.622 CA 1.445 38 residues pruned to eliminate duplicates Z: 22 21.826 2.070 0.599 0.527 0.905 0.571 CA 1.549 22 residues pruned to eliminate duplicates Z: 26 25.097 1.987 0.934 0.492 0.880 0.520 CB 1.495 26 residues pruned to eliminate duplicates Z: 21 19.362 2.116 0.725 0.494 0.850 0.550 CB 1.404 21 residues pruned to eliminate duplicates Z: 39 29.755 2.025 0.737 0.565 0.921 0.684 CB 1.399 39 residues pruned to eliminate duplicates Z: 20 20.872 2.055 0.725 0.529 1.000 0.579 CB 1.312 20 residues pruned to eliminate duplicates Z: 29 26.554 1.955 0.753 0.644 0.929 0.571 CA 1.378 29 residues pruned to eliminate duplicates Z: 14 21.077 2.048 0.712 0.737 0.923 0.769 CB 1.460 14 residues pruned to eliminate duplicates Z: 27 28.942 2.023 0.941 0.599 0.885 0.615 CB 1.486 27 residues pruned to eliminate duplicates Z: 15 19.600 1.944 0.757 0.659 0.929 0.643 CB 1.425 15 residues pruned to eliminate duplicates Z: 23 18.802 2.006 0.816 0.611 0.773 0.727 CB 1.282 23 residues pruned to eliminate duplicates Z: 27 27.493 1.986 0.798 0.604 0.885 0.577 CA 1.546 27 residues pruned to eliminate duplicates Z: 46 34.573 1.978 0.785 0.579 0.867 0.600 CB 1.561 46 residues pruned to eliminate duplicates Z: 45 30.451 1.956 0.689 0.558 0.909 0.568 CA 1.444 45 residues pruned to eliminate duplicates Z: 46 31.417 1.966 0.786 0.602 0.822 0.644 CA 1.472 46 residues pruned to eliminate duplicates Z: 39 23.585 1.961 0.667 0.473 0.842 0.553 CA 1.429 39 residues pruned to eliminate duplicates Z: 19 19.734 1.902 0.662 0.585 1.000 0.556 CA 1.356 19 residues pruned to eliminate duplicates Z: 25 16.053 1.745 0.565 0.476 0.875 0.458 CA 1.405 25 residues pruned to eliminate duplicates Z: 23 18.833 1.919 0.653 0.539 0.864 0.500 CA 1.411 23 residues pruned to eliminate duplicates Z: 37 34.200 2.021 0.835 0.619 0.917 0.667 CA 1.498 37 residues pruned to eliminate duplicates Z: 42 31.205 1.989 0.735 0.579 0.902 0.683 CA 1.450 42 residues pruned to eliminate duplicates Z: 16 13.069 1.879 0.661 0.502 0.867 0.467 CA 1.244 16 residues pruned to eliminate duplicates Z: 16 19.819 1.928 0.837 0.629 0.933 0.600 CA 1.371 16 residues pruned to eliminate duplicates Z: 17 19.104 1.865 0.916 0.568 0.938 0.562 CA 1.335 17 residues pruned to eliminate duplicates Z: 34 21.166 1.886 0.565 0.497 0.909 0.636 CA 1.377 34 residues pruned to eliminate duplicates Z: 26 11.358 1.708 0.351 0.358 0.880 0.480 CA 1.304 26 residues pruned to eliminate duplicates Z: 30 14.647 1.777 0.827 0.374 0.759 0.414 CB 1.263 30 residues pruned to eliminate duplicates Z: 14 7.683 1.751 0.624 0.338 0.769 0.385 CA 1.162 14 residues pruned to eliminate duplicates Z: 12 7.161 1.697 0.685 0.384 0.818 0.455 CA 1.043 12 residues pruned to eliminate duplicates Z: 21 10.951 1.781 0.533 0.421 0.800 0.550 CA 1.216 21 residues pruned to eliminate duplicates Z: 11 11.154 1.689 0.663 0.579 0.900 0.800 CA 1.294 11 residues pruned to eliminate duplicates Z: 13 9.324 1.692 0.492 0.512 1.000 0.583 CA 1.053 13 residues pruned to eliminate duplicates Z: 12 7.502 1.815 0.533 0.561 0.818 0.727 CA 0.936 12 residues pruned to eliminate duplicates Z: 11 9.149 1.805 0.663 0.689 0.900 0.700 CA 0.901 12 residues pruned to eliminate duplicates Z: 6 3.306 1.276 1.069 0.479 1.000 0.400 CA 0.572 6 residues pruned to eliminate duplicates Z: 19 9.862 1.695 0.298 0.502 0.889 0.611 CB 1.186 19 residues pruned to eliminate duplicates Z: 17 10.896 1.729 0.480 0.525 0.875 0.625 CB 1.187 11 residues pruned to eliminate duplicates 516 residues left after pruning, divided into chains as follows: A: 6 B: 10 C: 163 D: 10 E: 29 F: 180 G: 9 H: 67 I: 35 J: 7 CC for partial structure against native data = 34.11 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 2 used as input for final density modification = 0.300, Contrast = 0.414, Connect. = 0.700 for dens.mod. cycle 1 = 0.300, Contrast = 0.477, Connect. = 0.722 for dens.mod. cycle 2 = 0.301, Contrast = 0.563, Connect. = 0.758 for dens.mod. cycle 3 = 0.300, Contrast = 0.562, Connect. = 0.758 for dens.mod. cycle 4 = 0.300, Contrast = 0.570, Connect. = 0.760 for dens.mod. cycle 5 = 0.300, Contrast = 0.572, Connect. = 0.761 for dens.mod. cycle 6 = 0.300, Contrast = 0.577, Connect. = 0.764 for dens.mod. cycle 7 = 0.300, Contrast = 0.579, Connect. = 0.765 for dens.mod. cycle 8 = 0.300, Contrast = 0.581, Connect. = 0.766 for dens.mod. cycle 9 = 0.300, Contrast = 0.581, Connect. = 0.767 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 4.39 - 3.47 - 3.02 - 2.74 - 2.54 - 2.39 - 2.26 - 2.16 - 2.08 - 2.00 0.722 0.730 0.726 0.680 0.654 0.658 0.629 0.609 0.614 0.591 0.881 0.889 0.898 0.848 0.820 0.826 0.861 0.846 0.776 0.724 N 5071 5015 5093 5032 5069 5009 5355 5091 4824 4827 Estimated mean FOM = 0.662 Pseudo-free CC = 68.95 % Best trace (cycle 2 with CC 37.83%) was saved as ./2ich-2.0-parrot-noncs/2ich-2.0-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.5 - Setup, data input and phasing 6.1 - FFTs and peak-searches 20.6 - Sphere of influence 0.5 - Rest of density modification 0.0 - Alpha-helix search 1532.2 - Tripeptide search 11604.1 - Chain tracing 0.0 - NCS analysis 42.3 - B-value refinement for trace 0.3 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 01:19:41 Total time: 13206.53 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 221.15 Used memory is bytes: 5147816