++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 16:06:32 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: ./2f4p-1.9-parrot-hancs/2f4p-1.9-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./2f4p-1.9-parrot-hancs/2f4p-1.9-parrot-hancs.ins Phases from ./2f4p-1.9-parrot-hancs/2f4p-1.9-parrot-hancs.phi Native data from ./2f4p-1.9-parrot-hancs/2f4p-1.9-parrot-hancs.hkl Listing output to ./2f4p-1.9-parrot-hancs/2f4p-1.9-parrot-hancs.lst Phases output to ./2f4p-1.9-parrot-hancs/2f4p-1.9-parrot-hancs.phs Poly-Ala trace output to ./2f4p-1.9-parrot-hancs/2f4p-1.9-parrot-hancs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 65 Allowed origin shift code: 8 43047 Reflections read from file ./2f4p-1.9-parrot-hancs/2f4p-1.9-parrot-hancs.phi 43047 Reflections read from file ./2f4p-1.9-parrot-hancs/2f4p-1.9-parrot-hancs.hkl 43047 Unique data, highest resolution = 1.900 Angstroms Anisotropic scaling: intensities multiplied by -0.000105h^2 -0.000105k^2 +0.000032l^2 +0.000000kl +0.000000hl -0.000105hk 32 Reflections with d > 2.100 and 0 in range 2.100 > d > 1.900 added Density sharpening factor set to 0.90 Fourier grid = 128 x 128 x 50 0.000 <= z <= 0.167 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.756 = 0.300, Contrast = 0.342, Connect. = 0.695 for dens.mod. cycle 1 = 0.300, Contrast = 0.390, Connect. = 0.694 for dens.mod. cycle 2 = 0.300, Contrast = 0.478, Connect. = 0.730 for dens.mod. cycle 3 = 0.300, Contrast = 0.504, Connect. = 0.740 for dens.mod. cycle 4 = 0.300, Contrast = 0.522, Connect. = 0.747 for dens.mod. cycle 5 = 0.300, Contrast = 0.533, Connect. = 0.751 for dens.mod. cycle 6 = 0.300, Contrast = 0.540, Connect. = 0.753 for dens.mod. cycle 7 = 0.300, Contrast = 0.546, Connect. = 0.756 for dens.mod. cycle 8 = 0.300, Contrast = 0.549, Connect. = 0.757 for dens.mod. cycle 9 = 0.300, Contrast = 0.552, Connect. = 0.759 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2761 peaks > 0.5 sigma used to seed fragment search Space for about 617 unique residues taking solvent into account 580 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 30 26.043 2.257 1.007 0.480 0.793 0.517 CB 1.374 B: 10 12.910 1.825 1.156 0.464 0.889 0.444 CA 1.276 C: 26 26.042 2.109 0.893 0.484 0.880 0.520 CB 1.506 D: 59 33.618 2.186 0.857 0.422 0.828 0.483 CB 1.426 30 residues pruned to eliminate duplicates E: 64 36.590 2.153 0.854 0.510 0.905 0.556 CB 1.264 F: 31 21.167 2.198 0.730 0.464 0.833 0.500 CB 1.266 31 residues pruned to eliminate duplicates G: 82 35.715 1.985 0.807 0.448 0.889 0.568 CB 1.313 H: 25 18.894 1.918 0.977 0.445 0.875 0.500 CB 1.230 25 residues pruned to eliminate duplicates I: 75 44.895 2.180 0.977 0.444 0.878 0.554 CB 1.461 43 residues pruned to eliminate duplicates J: 42 32.417 2.229 0.811 0.448 0.878 0.634 CB 1.506 42 residues pruned to eliminate duplicates K: 11 17.826 2.107 1.054 0.506 0.900 0.500 CA 1.439 L: 11 18.236 1.978 1.343 0.500 1.000 0.700 CB 1.245 2 residues pruned to eliminate duplicates M: 23 33.950 2.223 1.259 0.550 0.909 0.636 CB 1.510 N: 48 34.226 2.225 0.915 0.484 0.851 0.553 CB 1.398 48 residues pruned to eliminate duplicates O: 26 28.626 2.044 0.942 0.521 0.960 0.560 CB 1.471 26 residues pruned to eliminate duplicates P: 29 20.530 1.929 1.067 0.454 0.857 0.571 CB 1.190 5 residues pruned to eliminate duplicates Q: 15 14.181 2.078 0.817 0.474 0.857 0.786 CB 1.203 15 residues pruned to eliminate duplicates R: 25 25.407 2.143 0.982 0.440 0.917 0.500 CB 1.417 25 residues pruned to eliminate duplicates S: 16 25.045 2.232 1.178 0.495 0.933 0.600 CB 1.432 39 residues pruned to eliminate duplicates T: 27 21.001 2.009 0.672 0.374 0.962 0.615 CB 1.459 27 residues pruned to eliminate duplicates U: 10 16.381 1.985 0.966 0.502 0.889 0.667 CA 1.571 11 residues pruned to eliminate duplicates V: 23 25.984 2.044 0.904 0.404 1.000 0.636 CB 1.575 14 residues pruned to eliminate duplicates W: 41 33.031 2.198 1.107 0.449 0.825 0.550 CB 1.440 41 residues pruned to eliminate duplicates X: 27 26.083 2.145 1.044 0.466 0.885 0.654 CB 1.364 27 residues pruned to eliminate duplicates Y: 41 26.874 1.920 0.821 0.415 0.950 0.625 CA 1.399 25 residues pruned to eliminate duplicates Z: 9 17.575 2.066 0.856 0.614 0.875 0.750 CA 1.663 Z: 35 29.744 2.132 0.927 0.487 0.912 0.529 CB 1.380 34 residues pruned to eliminate duplicates Z: 32 21.643 2.015 0.658 0.541 0.903 0.548 CB 1.238 Z: 15 15.596 1.904 0.840 0.585 0.786 0.643 CA 1.396 15 residues pruned to eliminate duplicates Z: 60 35.823 2.166 0.966 0.454 0.864 0.492 CB 1.329 60 residues pruned to eliminate duplicates Z: 15 17.002 1.921 0.893 0.479 0.929 0.429 CB 1.374 9 residues pruned to eliminate duplicates Z: 36 26.376 2.032 0.872 0.430 0.886 0.657 CB 1.423 36 residues pruned to eliminate duplicates Z: 7 6.984 1.850 0.697 0.403 0.833 0.667 CB 1.207 7 residues pruned to eliminate duplicates Z: 101 42.274 2.097 0.932 0.490 0.850 0.560 CB 1.240 101 residues pruned to eliminate duplicates Z: 80 40.997 2.200 0.863 0.441 0.861 0.494 CB 1.389 58 residues pruned to eliminate duplicates Z: 49 32.424 2.180 0.887 0.466 0.896 0.562 CB 1.315 41 residues pruned to eliminate duplicates Z: 38 19.154 1.995 0.688 0.426 0.784 0.459 CB 1.289 30 residues pruned to eliminate duplicates Z: 51 33.631 2.178 0.743 0.441 0.940 0.500 CB 1.416 51 residues pruned to eliminate duplicates Z: 29 25.174 2.064 0.720 0.430 0.964 0.607 CB 1.495 29 residues pruned to eliminate duplicates Z: 46 31.433 2.230 0.871 0.471 0.867 0.578 CB 1.335 46 residues pruned to eliminate duplicates Z: 17 22.896 1.952 0.996 0.539 1.000 0.625 CB 1.413 18 residues pruned to eliminate duplicates Z: 23 31.840 2.249 1.040 0.517 0.909 0.591 CB 1.601 23 residues pruned to eliminate duplicates Z: 40 28.739 2.121 0.852 0.520 0.897 0.564 CB 1.280 40 residues pruned to eliminate duplicates Z: 28 27.958 2.232 0.909 0.424 0.889 0.481 CB 1.537 28 residues pruned to eliminate duplicates Z: 14 12.047 1.929 0.509 0.434 0.846 0.538 CB 1.452 14 residues pruned to eliminate duplicates Z: 76 43.024 2.168 0.944 0.481 0.907 0.520 CB 1.326 75 residues pruned to eliminate duplicates Z: 46 27.754 2.147 0.842 0.469 0.844 0.467 CB 1.278 46 residues pruned to eliminate duplicates Z: 60 28.562 1.940 0.856 0.400 0.847 0.559 CB 1.353 60 residues pruned to eliminate duplicates Z: 26 14.039 2.152 0.568 0.358 0.680 0.440 CB 1.426 26 residues pruned to eliminate duplicates Z: 33 21.681 1.867 0.996 0.481 0.844 0.719 CB 1.242 33 residues pruned to eliminate duplicates Z: 16 22.106 2.123 1.191 0.445 0.867 0.600 CB 1.499 16 residues pruned to eliminate duplicates Z: 18 18.339 2.079 0.782 0.347 0.941 0.588 CB 1.506 18 residues pruned to eliminate duplicates Z: 33 28.738 2.167 0.836 0.453 0.875 0.500 CB 1.531 33 residues pruned to eliminate duplicates Z: 14 7.186 1.888 0.391 0.356 0.769 0.538 CB 1.152 Z: 19 8.216 1.821 0.456 0.342 0.833 0.444 CB 1.041 19 residues pruned to eliminate duplicates Z: 14 13.545 1.992 0.984 0.483 0.769 0.538 CB 1.258 14 residues pruned to eliminate duplicates Z: 13 12.033 1.798 0.481 0.453 1.000 0.583 CB 1.369 13 residues pruned to eliminate duplicates Z: 6 4.729 1.906 -0.031 0.436 1.000 0.600 CB 1.223 Z: 10 10.395 1.886 0.688 0.523 0.778 0.444 CB 1.367 10 residues pruned to eliminate duplicates Z: 26 16.397 1.936 0.776 0.507 0.840 0.600 CB 1.127 26 residues pruned to eliminate duplicates Z: 16 20.277 2.273 0.954 0.523 0.800 0.467 CB 1.440 16 residues pruned to eliminate duplicates Z: 68 31.475 1.934 0.859 0.436 0.881 0.507 CB 1.297 68 residues pruned to eliminate duplicates Z: 61 35.975 2.162 0.937 0.453 0.883 0.483 CB 1.318 61 residues pruned to eliminate duplicates Z: 19 12.763 1.956 0.549 0.472 0.833 0.500 CB 1.226 19 residues pruned to eliminate duplicates Z: 58 33.010 2.177 0.851 0.476 0.860 0.491 CB 1.294 58 residues pruned to eliminate duplicates Z: 27 19.454 1.957 0.919 0.430 0.846 0.500 CB 1.291 27 residues pruned to eliminate duplicates Z: 24 13.970 1.836 0.724 0.423 0.870 0.609 CB 1.147 Z: 37 23.084 2.078 0.859 0.349 0.861 0.500 CB 1.363 37 residues pruned to eliminate duplicates Z: 8 6.109 2.121 0.424 0.558 0.714 0.571 CB 1.011 7 residues pruned to eliminate duplicates Z: 29 25.062 2.260 0.818 0.475 0.821 0.536 CB 1.439 29 residues pruned to eliminate duplicates Z: 18 8.914 2.034 0.194 0.303 0.824 0.471 CB 1.345 18 residues pruned to eliminate duplicates Z: 8 12.515 2.327 0.633 0.472 0.857 0.714 CB 1.494 8 residues pruned to eliminate duplicates Z: 8 11.437 1.775 1.043 0.439 0.857 0.429 C 1.481 8 residues pruned to eliminate duplicates Z: 31 12.602 1.893 0.425 0.434 0.900 0.433 CB 1.014 31 residues pruned to eliminate duplicates Z: 23 21.238 2.010 0.994 0.473 0.909 0.591 CB 1.277 23 residues pruned to eliminate duplicates Z: 34 30.960 2.184 1.128 0.384 0.879 0.455 CB 1.494 34 residues pruned to eliminate duplicates Z: 21 15.571 1.936 0.727 0.478 0.900 0.550 CB 1.183 10 residues pruned to eliminate duplicates Z: 34 22.049 2.036 0.836 0.377 0.818 0.485 CB 1.431 34 residues pruned to eliminate duplicates Z: 11 13.940 2.177 0.975 0.422 0.800 0.600 CB 1.391 11 residues pruned to eliminate duplicates Z: 10 15.265 2.072 1.076 0.486 0.778 0.556 CB 1.542 10 residues pruned to eliminate duplicates Z: 27 20.467 2.067 0.722 0.453 0.808 0.538 CB 1.465 27 residues pruned to eliminate duplicates Z: 28 20.287 1.875 0.980 0.479 0.852 0.667 CB 1.261 28 residues pruned to eliminate duplicates Z: 9 8.243 1.694 0.733 0.355 0.875 0.625 CA 1.327 9 residues pruned to eliminate duplicates Z: 24 19.530 1.933 0.944 0.401 0.913 0.522 CB 1.318 25 residues pruned to eliminate duplicates Z: 9 4.943 1.721 0.876 0.490 0.625 0.625 CB 0.875 9 residues pruned to eliminate duplicates Z: 78 32.755 1.973 0.911 0.487 0.883 0.636 CB 1.136 78 residues pruned to eliminate duplicates Z: 19 18.251 1.906 0.948 0.493 0.944 0.500 CB 1.236 19 residues pruned to eliminate duplicates Z: 24 32.958 2.232 1.214 0.499 0.870 0.609 CB 1.601 24 residues pruned to eliminate duplicates Z: 67 35.100 2.190 0.945 0.457 0.833 0.485 CB 1.272 67 residues pruned to eliminate duplicates Z: 10 8.643 1.867 0.584 0.596 0.889 0.778 CB 1.000 10 residues pruned to eliminate duplicates Z: 47 16.690 1.945 0.516 0.370 0.783 0.522 CB 1.226 47 residues pruned to eliminate duplicates Z: 56 27.326 1.985 0.821 0.407 0.873 0.527 CB 1.288 56 residues pruned to eliminate duplicates Z: 38 19.165 1.955 0.693 0.335 0.838 0.486 CB 1.360 38 residues pruned to eliminate duplicates Z: 47 33.455 2.060 0.930 0.414 0.957 0.587 CB 1.419 47 residues pruned to eliminate duplicates Z: 13 19.413 1.964 0.939 0.571 0.917 0.667 CB 1.498 13 residues pruned to eliminate duplicates Z: 16 22.461 2.159 0.648 0.629 1.000 0.533 CB 1.444 15 residues pruned to eliminate duplicates Z: 41 23.052 1.900 0.758 0.435 0.900 0.550 CB 1.297 37 residues pruned to eliminate duplicates Z: 28 23.532 1.996 1.088 0.433 0.926 0.519 CB 1.258 26 residues pruned to eliminate duplicates Z: 15 15.203 1.963 0.713 0.498 0.929 0.500 CB 1.305 15 residues pruned to eliminate duplicates Z: 34 19.999 1.893 1.029 0.444 0.848 0.333 CB 1.131 34 residues pruned to eliminate duplicates Z: 13 11.137 1.889 0.547 0.498 1.000 0.750 CB 1.102 Z: 34 28.819 2.087 1.195 0.435 0.879 0.576 CB 1.333 34 residues pruned to eliminate duplicates Z: 16 16.932 2.116 0.818 0.606 0.800 0.467 CB 1.284 16 residues pruned to eliminate duplicates Z: 60 32.120 2.130 0.780 0.500 0.898 0.559 CB 1.228 60 residues pruned to eliminate duplicates Z: 12 11.362 1.914 1.035 0.582 0.727 0.636 CB 1.117 12 residues pruned to eliminate duplicates Z: 36 24.950 2.100 0.830 0.494 0.800 0.571 CB 1.379 36 residues pruned to eliminate duplicates Z: 13 14.663 2.051 0.985 0.449 0.833 0.500 CB 1.315 13 residues pruned to eliminate duplicates Z: 50 35.801 2.193 0.873 0.467 0.878 0.551 CB 1.468 49 residues pruned to eliminate duplicates Z: 18 13.450 1.862 0.562 0.745 0.882 0.588 CB 1.021 Z: 33 21.824 2.097 0.634 0.484 0.812 0.500 CB 1.408 33 residues pruned to eliminate duplicates Z: 34 24.208 2.149 0.629 0.461 0.970 0.485 CB 1.292 34 residues pruned to eliminate duplicates Z: 23 14.660 1.909 0.638 0.489 0.909 0.682 CB 1.111 23 residues pruned to eliminate duplicates Z: 17 12.220 1.876 0.628 0.686 0.875 0.688 CB 0.964 17 residues pruned to eliminate duplicates Z: 6 6.120 1.740 0.613 0.428 0.800 0.400 CA 1.314 4 residues pruned to eliminate duplicates Z: 17 11.789 1.834 0.941 0.409 0.875 0.562 CB 1.041 17 residues pruned to eliminate duplicates Z: 11 12.242 1.880 0.709 0.585 0.900 0.600 CB 1.234 11 residues pruned to eliminate duplicates Z: 13 11.280 1.865 0.545 0.344 1.000 0.583 CB 1.338 13 residues pruned to eliminate duplicates Z: 8 8.284 1.843 0.617 0.381 1.000 0.571 CB 1.193 Z: 15 10.995 2.059 0.673 0.362 0.929 0.500 CB 1.067 Z: 10 11.216 1.969 0.704 0.640 0.778 0.556 CB 1.257 10 residues pruned to eliminate duplicates Z: 34 23.420 2.012 0.860 0.401 0.939 0.636 CB 1.287 34 residues pruned to eliminate duplicates Z: 17 11.792 1.880 0.543 0.503 0.875 0.500 CB 1.159 13 residues pruned to eliminate duplicates Z: 25 26.779 2.099 0.902 0.436 0.917 0.458 CB 1.595 25 residues pruned to eliminate duplicates Z: 8 16.299 2.310 0.756 0.498 1.000 0.714 CB 1.521 8 residues pruned to eliminate duplicates Z: 24 11.472 1.835 0.520 0.435 0.913 0.565 CB 1.005 9 residues pruned to eliminate duplicates Z: 41 26.094 1.973 1.002 0.430 0.850 0.575 CB 1.321 41 residues pruned to eliminate duplicates Z: 20 14.727 1.928 0.638 0.422 0.842 0.526 CA 1.377 20 residues pruned to eliminate duplicates Z: 38 19.125 1.907 0.773 0.406 0.838 0.514 CB 1.226 38 residues pruned to eliminate duplicates Z: 6 7.345 1.866 0.860 0.572 0.800 0.600 CA 1.103 6 residues pruned to eliminate duplicates Z: 19 17.470 1.973 0.666 0.605 0.944 0.556 CB 1.200 19 residues pruned to eliminate duplicates Z: 10 11.655 1.981 0.634 0.563 0.778 0.444 CA 1.452 10 residues pruned to eliminate duplicates Z: 11 13.775 1.941 0.573 0.631 0.900 0.600 CB 1.401 11 residues pruned to eliminate duplicates Z: 33 22.322 1.954 0.782 0.534 0.906 0.531 CB 1.209 33 residues pruned to eliminate duplicates Z: 7 17.267 2.410 0.653 0.505 1.000 0.500 CB 1.761 7 residues pruned to eliminate duplicates Z: 14 3.536 1.527 0.318 0.193 0.615 0.385 CB 1.144 Z: 43 24.183 2.075 0.552 0.515 0.857 0.357 CB 1.332 43 residues pruned to eliminate duplicates Z: 19 16.925 1.929 0.824 0.450 0.833 0.556 CA 1.432 19 residues pruned to eliminate duplicates Z: 46 30.796 2.191 0.812 0.482 0.867 0.578 CB 1.358 46 residues pruned to eliminate duplicates Z: 39 27.291 1.983 0.895 0.416 0.921 0.553 CB 1.396 39 residues pruned to eliminate duplicates Z: 63 26.309 2.087 0.757 0.447 0.839 0.435 CB 1.147 63 residues pruned to eliminate duplicates Z: 20 16.101 1.992 0.643 0.547 0.895 0.526 CB 1.204 20 residues pruned to eliminate duplicates Z: 9 6.851 2.016 0.699 0.477 0.875 0.375 CB 0.827 9 residues pruned to eliminate duplicates Z: 16 18.032 2.092 1.003 0.539 0.800 0.400 CA 1.337 16 residues pruned to eliminate duplicates Z: 39 27.468 1.961 0.912 0.417 0.895 0.553 CB 1.449 39 residues pruned to eliminate duplicates Z: 11 6.573 1.819 0.516 0.236 0.700 0.400 CB 1.462 11 residues pruned to eliminate duplicates Z: 42 26.842 2.162 0.895 0.430 0.878 0.561 CB 1.254 42 residues pruned to eliminate duplicates Z: 18 14.659 1.816 0.651 0.741 0.941 0.647 CB 1.016 18 residues pruned to eliminate duplicates Z: 31 18.114 1.928 0.497 0.503 0.933 0.600 CB 1.224 31 residues pruned to eliminate duplicates Z: 47 14.733 1.806 0.507 0.471 0.804 0.522 CB 1.022 40 residues pruned to eliminate duplicates Z: 25 12.977 1.827 0.815 0.410 0.833 0.458 CB 1.053 42 residues pruned to eliminate duplicates Z: 7 4.182 1.402 0.363 0.740 0.833 0.500 CA 0.865 7 residues pruned to eliminate duplicates Z: 21 15.060 1.866 0.670 0.572 0.900 0.650 CB 1.120 21 residues pruned to eliminate duplicates Z: 7 6.467 1.642 0.312 0.692 0.833 0.667 CA 1.234 7 residues pruned to eliminate duplicates Z: 26 18.647 1.982 0.678 0.474 0.840 0.600 CB 1.371 26 residues pruned to eliminate duplicates Z: 11 6.508 1.690 0.637 0.450 0.800 0.500 CB 0.979 11 residues pruned to eliminate duplicates Z: 11 3.176 1.593 -0.130 0.367 0.700 0.400 CB 1.195 Z: 28 28.379 2.088 0.936 0.371 0.963 0.556 CB 1.611 28 residues pruned to eliminate duplicates Z: 25 17.188 1.849 0.600 0.575 0.917 0.625 CB 1.204 25 residues pruned to eliminate duplicates Z: 22 13.725 1.863 0.838 0.475 0.905 0.476 CB 0.991 22 residues pruned to eliminate duplicates Z: 11 8.716 1.622 0.269 0.823 0.800 0.500 N 1.265 12 residues pruned to eliminate duplicates Z: 52 26.609 2.108 0.817 0.365 0.824 0.412 CB 1.366 52 residues pruned to eliminate duplicates Z: 23 13.720 1.887 0.685 0.487 0.818 0.500 CB 1.139 23 residues pruned to eliminate duplicates Z: 17 11.794 1.931 0.929 0.211 0.812 0.375 CA 1.371 17 residues pruned to eliminate duplicates Z: 14 13.430 1.968 0.737 0.525 0.923 0.692 CA 1.151 14 residues pruned to eliminate duplicates Z: 6 5.964 2.112 0.266 0.416 0.800 0.600 CA 1.362 6 residues pruned to eliminate duplicates Z: 32 21.682 1.981 0.712 0.508 0.871 0.516 CB 1.308 32 residues pruned to eliminate duplicates 8 1.904 1.740 -0.239 0.273 0.714 0.571 CB 0.985 ? Z: 57 31.446 2.158 0.781 0.490 0.857 0.536 CB 1.288 74 residues pruned to eliminate duplicates Z: 16 25.057 2.268 1.180 0.517 0.800 0.733 CB 1.608 16 residues pruned to eliminate duplicates Z: 6 2.726 1.717 -0.380 0.511 1.000 0.400 CA 1.133 Z: 25 17.315 1.968 0.570 0.498 0.917 0.542 CB 1.251 25 residues pruned to eliminate duplicates Z: 25 19.384 1.967 0.821 0.446 0.917 0.542 CB 1.274 25 residues pruned to eliminate duplicates Z: 22 17.679 2.021 0.846 0.379 0.905 0.571 CB 1.300 22 residues pruned to eliminate duplicates Z: 7 8.379 1.854 1.257 0.866 1.000 0.833 CB 0.598 7 residues pruned to eliminate duplicates Z: 7 8.448 1.865 0.913 0.891 1.000 1.000 CB 0.695 Z: 17 24.317 2.131 0.870 0.668 1.000 0.625 CB 1.306 17 residues pruned to eliminate duplicates Z: 19 10.970 1.872 0.635 0.423 0.722 0.500 CB 1.267 19 residues pruned to eliminate duplicates Z: 17 17.001 1.876 0.728 0.740 0.938 0.812 CB 1.127 7 residues pruned to eliminate duplicates Z: 21 14.582 1.886 0.712 0.508 0.900 0.500 CB 1.114 Z: 20 11.819 1.756 0.600 0.506 0.895 0.579 CB 1.073 20 residues pruned to eliminate duplicates Z: 13 15.423 1.972 0.993 0.497 0.833 0.667 CB 1.363 13 residues pruned to eliminate duplicates Z: 14 5.706 1.682 0.540 0.414 0.769 0.538 CB 0.868 Z: 7 7.838 1.655 1.373 0.569 0.833 0.667 N 0.914 Z: 8 7.631 1.667 0.713 0.556 0.857 0.429 CB 1.116 Z: 20 25.314 2.178 1.039 0.445 0.895 0.526 CB 1.547 20 residues pruned to eliminate duplicates Z: 7 10.059 1.711 0.785 0.849 1.000 0.667 CB 0.997 Z: 26 14.450 1.894 0.591 0.416 0.880 0.560 CB 1.190 47 residues pruned to eliminate duplicates Z: 25 25.776 2.183 0.999 0.451 0.833 0.667 CB 1.521 25 residues pruned to eliminate duplicates Z: 9 4.406 1.710 0.075 0.278 0.875 0.250 CB 1.245 Z: 6 5.880 1.605 0.529 0.794 0.800 0.600 N 1.036 6 residues pruned to eliminate duplicates Z: 49 25.012 2.084 0.710 0.398 0.875 0.438 CB 1.290 64 residues pruned to eliminate duplicates Z: 32 33.631 2.274 0.892 0.497 0.968 0.613 CB 1.455 32 residues pruned to eliminate duplicates Z: 28 9.863 1.731 0.586 0.344 0.704 0.481 CB 1.163 28 residues pruned to eliminate duplicates Z: 56 35.077 2.223 0.848 0.457 0.873 0.491 CB 1.379 56 residues pruned to eliminate duplicates Z: 58 30.585 2.153 0.711 0.442 0.895 0.456 CB 1.305 58 residues pruned to eliminate duplicates Z: 26 15.722 1.826 0.720 0.422 0.920 0.720 CB 1.181 26 residues pruned to eliminate duplicates Z: 7 8.530 1.763 0.530 0.636 1.000 0.833 CB 1.137 7 residues pruned to eliminate duplicates Z: 6 7.470 1.989 0.182 0.432 1.000 0.600 CB 1.524 Z: 25 15.813 1.806 0.682 0.389 0.917 0.500 CB 1.303 25 residues pruned to eliminate duplicates Z: 21 18.686 2.061 0.875 0.376 0.950 0.500 CB 1.299 21 residues pruned to eliminate duplicates Z: 21 22.905 2.020 0.711 0.525 0.950 0.550 CB 1.522 21 residues pruned to eliminate duplicates Z: 8 6.444 1.791 0.684 0.884 0.857 0.714 CB 0.681 8 residues pruned to eliminate duplicates Z: 42 28.655 2.216 0.899 0.395 0.829 0.537 CB 1.432 42 residues pruned to eliminate duplicates Z: 34 13.648 1.805 0.557 0.541 0.879 0.636 CB 0.924 8 residues pruned to eliminate duplicates Z: 59 29.498 1.971 0.898 0.413 0.879 0.638 CB 1.289 59 residues pruned to eliminate duplicates Z: 25 9.897 1.705 0.611 0.557 0.875 0.542 CB 0.795 24 residues pruned to eliminate duplicates Z: 64 30.533 1.911 0.839 0.422 0.889 0.619 CB 1.336 64 residues pruned to eliminate duplicates Z: 19 11.219 1.796 0.616 0.458 0.833 0.389 CB 1.141 19 residues pruned to eliminate duplicates Z: 35 23.194 1.976 0.824 0.412 0.912 0.588 CB 1.328 35 residues pruned to eliminate duplicates Z: 8 5.759 1.717 0.780 0.855 0.857 0.857 CB 0.613 8 residues pruned to eliminate duplicates Z: 11 19.010 2.161 0.925 0.533 0.900 0.600 CB 1.554 11 residues pruned to eliminate duplicates Z: 23 21.697 2.012 0.765 0.361 0.955 0.682 CA 1.584 23 residues pruned to eliminate duplicates Z: 18 24.955 2.341 0.865 0.561 0.882 0.529 CB 1.481 18 residues pruned to eliminate duplicates Z: 23 12.782 1.814 0.616 0.427 0.864 0.500 CB 1.161 23 residues pruned to eliminate duplicates Z: 13 12.332 1.938 0.535 0.385 0.917 0.750 CB 1.475 13 residues pruned to eliminate duplicates Z: 15 7.323 1.815 0.770 0.308 0.786 0.286 CB 0.960 15 residues pruned to eliminate duplicates Z: 25 17.061 2.069 0.685 0.498 0.833 0.625 CB 1.201 25 residues pruned to eliminate duplicates Z: 11 16.443 2.090 1.124 0.566 0.900 0.600 CB 1.221 11 residues pruned to eliminate duplicates Z: 10 7.422 1.777 0.947 0.497 0.778 0.444 CB 0.922 10 residues pruned to eliminate duplicates Z: 32 19.943 1.919 0.812 0.439 0.903 0.548 CB 1.215 32 residues pruned to eliminate duplicates Z: 10 3.260 1.722 -0.021 0.281 0.778 0.667 CB 1.062 Z: 23 26.374 2.074 0.739 0.491 1.000 0.773 CB 1.573 23 residues pruned to eliminate duplicates Z: 18 9.382 1.882 0.596 0.502 0.824 0.588 CB 0.919 18 residues pruned to eliminate duplicates Z: 8 7.335 1.960 0.517 0.631 0.857 0.571 CB 0.961 8 residues pruned to eliminate duplicates Z: 13 9.499 2.100 0.602 0.368 0.833 0.417 CB 1.128 13 residues pruned to eliminate duplicates Z: 47 37.253 2.215 0.996 0.500 0.913 0.587 CB 1.361 47 residues pruned to eliminate duplicates Z: 9 11.420 1.791 1.292 0.872 0.875 0.750 CB 0.819 Z: 6 5.633 1.655 -0.070 0.751 1.000 0.800 CB 1.308 Z: 9 10.325 1.832 1.093 0.633 0.750 0.750 CB 1.121 9 residues pruned to eliminate duplicates Z: 13 16.854 2.069 0.958 0.403 0.917 0.333 CB 1.451 13 residues pruned to eliminate duplicates Z: 7 3.461 1.571 0.070 0.483 0.667 0.333 C 1.283 7 residues pruned to eliminate duplicates Z: 14 8.733 1.831 0.465 0.391 0.769 0.462 CB 1.317 14 residues pruned to eliminate duplicates Z: 8 7.808 1.786 0.728 0.883 1.000 0.857 CB 0.691 8 residues pruned to eliminate duplicates Z: 24 13.921 1.860 0.655 0.384 0.826 0.522 CB 1.292 24 residues pruned to eliminate duplicates Z: 9 6.642 1.791 0.367 0.427 0.750 0.500 O 1.380 9 residues pruned to eliminate duplicates Z: 60 33.609 2.181 0.809 0.461 0.847 0.492 CB 1.361 60 residues pruned to eliminate duplicates Z: 16 23.352 2.111 0.941 0.482 1.000 0.533 CB 1.499 16 residues pruned to eliminate duplicates Z: 24 18.106 2.102 0.790 0.457 0.870 0.565 CB 1.206 24 residues pruned to eliminate duplicates Z: 25 23.943 2.110 0.840 0.347 0.958 0.625 CB 1.550 25 residues pruned to eliminate duplicates Z: 13 9.705 1.918 0.584 0.243 0.917 0.417 CB 1.353 13 residues pruned to eliminate duplicates Z: 7 6.018 1.708 0.637 0.859 1.000 0.667 CB 0.646 6 residues pruned to eliminate duplicates Z: 6 2.030 1.626 -0.031 0.287 1.000 0.600 CB 0.731 5 residues pruned to eliminate duplicates Z: 25 16.770 1.956 0.510 0.529 0.958 0.458 CB 1.175 25 residues pruned to eliminate duplicates Z: 8 12.516 1.808 1.043 0.569 0.857 0.571 CB 1.397 Z: 14 15.637 1.854 0.721 0.481 1.000 0.846 CB 1.387 14 residues pruned to eliminate duplicates Z: 7 7.900 1.909 0.631 0.600 1.000 0.500 CB 0.941 Z: 6 6.664 1.646 0.643 0.881 1.000 1.000 CB 0.798 6 residues pruned to eliminate duplicates Z: 13 8.805 1.809 0.382 0.278 0.917 0.583 CB 1.426 13 residues pruned to eliminate duplicates Z: 14 12.388 1.924 0.681 0.383 0.923 0.692 CB 1.303 14 residues pruned to eliminate duplicates Z: 11 17.988 2.283 0.852 0.464 0.900 0.600 CB 1.551 11 residues pruned to eliminate duplicates Z: 7 3.867 1.555 -0.111 0.688 0.833 0.833 CB 1.155 Z: 11 6.297 1.789 0.474 0.402 0.900 0.600 CB 0.930 5 residues pruned to eliminate duplicates Z: 38 28.968 1.994 0.932 0.467 0.946 0.622 CB 1.351 38 residues pruned to eliminate duplicates Z: 13 9.864 1.713 0.482 0.616 0.833 0.583 CB 1.206 13 residues pruned to eliminate duplicates Z: 31 16.898 1.958 0.591 0.527 0.833 0.467 CB 1.157 31 residues pruned to eliminate duplicates Z: 6 2.901 1.501 0.075 0.490 0.800 0.600 CB 1.014 Z: 31 14.520 1.881 0.531 0.500 0.900 0.400 CB 1.023 31 residues pruned to eliminate duplicates Z: 17 14.329 1.866 0.859 0.375 0.938 0.688 CB 1.259 17 residues pruned to eliminate duplicates Z: 12 6.287 1.698 0.350 0.515 0.818 0.636 CB 0.995 12 residues pruned to eliminate duplicates Z: 9 9.259 1.692 0.748 0.517 0.875 0.250 CB 1.244 9 residues pruned to eliminate duplicates Z: 16 17.102 1.925 0.849 0.619 1.000 0.600 CB 1.109 16 residues pruned to eliminate duplicates Z: 6 3.432 1.644 -0.096 0.422 0.800 0.400 N 1.401 Z: 17 6.136 1.605 0.469 0.514 0.750 0.625 CB 0.856 17 residues pruned to eliminate duplicates Z: 10 9.056 1.993 0.431 0.562 0.889 0.556 CB 1.121 10 residues pruned to eliminate duplicates 6 1.989 1.280 -0.142 0.567 0.800 0.600 N 0.949 ? Z: 24 22.684 2.162 0.944 0.486 0.783 0.609 CB 1.459 24 residues pruned to eliminate duplicates Z: 23 24.253 2.130 0.995 0.555 0.864 0.500 CB 1.336 23 residues pruned to eliminate duplicates Z: 53 24.059 1.985 0.669 0.460 0.846 0.596 CB 1.240 54 residues pruned to eliminate duplicates Z: 6 10.664 1.688 0.846 0.797 1.000 0.800 N 1.181 6 residues pruned to eliminate duplicates Z: 47 16.634 1.899 0.676 0.395 0.783 0.435 CB 1.099 47 residues pruned to eliminate duplicates Z: 6 7.860 1.651 0.344 0.843 1.000 0.800 CB 1.179 Z: 64 39.143 2.141 0.924 0.501 0.921 0.571 CB 1.300 65 residues pruned to eliminate duplicates Z: 7 6.421 1.743 0.544 0.854 1.000 0.667 CB 0.719 7 residues pruned to eliminate duplicates Z: 12 10.446 1.840 0.620 0.575 0.818 0.636 CB 1.202 12 residues pruned to eliminate duplicates Z: 16 18.074 1.976 0.859 0.461 0.867 0.467 CB 1.525 16 residues pruned to eliminate duplicates Z: 27 19.010 2.016 0.648 0.400 0.885 0.615 CB 1.410 27 residues pruned to eliminate duplicates Z: 7 6.191 1.703 0.313 0.564 0.833 0.333 N 1.274 7 residues pruned to eliminate duplicates Z: 23 15.051 1.804 0.767 0.532 0.864 0.591 CB 1.130 23 residues pruned to eliminate duplicates Z: 7 4.400 1.710 -0.068 0.511 0.833 0.667 N 1.337 Z: 6 5.938 1.517 0.749 0.778 0.800 0.600 CB 0.979 Z: 9 9.945 2.039 0.846 0.542 0.875 0.750 CB 1.025 9 residues pruned to eliminate duplicates Z: 15 4.450 1.571 0.122 0.375 0.714 0.357 CB 1.080 Z: 35 15.653 1.956 0.486 0.418 0.794 0.529 CB 1.267 35 residues pruned to eliminate duplicates Z: 8 2.052 1.348 0.289 0.132 0.857 0.286 CB 0.824 6 1.925 1.328 -0.068 0.416 0.800 0.600 O 0.949 ? Z: 6 3.448 1.573 0.133 0.450 0.800 0.800 CB 1.139 Z: 6 4.925 1.674 -0.146 0.706 1.000 0.800 CB 1.278 7 residues pruned to eliminate duplicates Z: 12 24.398 2.031 1.143 0.679 0.909 0.727 CB 1.576 12 residues pruned to eliminate duplicates Z: 38 25.988 1.920 0.812 0.468 0.946 0.541 CB 1.341 38 residues pruned to eliminate duplicates Z: 14 9.158 1.755 0.829 0.501 0.692 0.538 CB 1.142 14 residues pruned to eliminate duplicates Z: 25 16.878 1.889 0.767 0.405 0.875 0.625 CB 1.304 25 residues pruned to eliminate duplicates Z: 20 11.622 1.882 0.350 0.520 0.895 0.684 CB 1.150 20 residues pruned to eliminate duplicates Z: 10 6.584 1.722 0.642 0.574 0.889 0.444 CB 0.814 10 residues pruned to eliminate duplicates Z: 19 14.343 2.058 0.705 0.435 0.778 0.444 CB 1.324 19 residues pruned to eliminate duplicates Z: 6 4.822 1.650 1.011 0.321 1.000 0.800 CA 0.792 6 residues pruned to eliminate duplicates Z: 6 7.075 1.693 0.754 0.789 1.000 1.000 N 0.826 Z: 7 7.306 1.703 0.726 0.634 0.833 0.667 N 1.073 Z: 25 18.771 1.909 0.750 0.401 0.917 0.625 CB 1.389 25 residues pruned to eliminate duplicates Z: 13 18.358 2.077 0.850 0.601 0.833 0.667 CB 1.503 13 residues pruned to eliminate duplicates Z: 29 34.036 2.309 0.998 0.499 0.893 0.607 CB 1.563 29 residues pruned to eliminate duplicates Z: 7 5.625 1.607 0.674 0.825 0.833 0.667 CB 0.773 7 residues pruned to eliminate duplicates Z: 7 10.055 1.781 0.749 0.680 0.833 0.500 CA 1.340 7 residues pruned to eliminate duplicates Z: 7 7.755 1.649 0.482 0.788 0.833 0.667 CB 1.208 7 residues pruned to eliminate duplicates Z: 16 16.783 1.891 0.730 0.492 0.933 0.733 CB 1.430 16 residues pruned to eliminate duplicates Z: 33 16.900 1.941 0.701 0.443 0.781 0.594 CB 1.228 33 residues pruned to eliminate duplicates Z: 26 17.714 1.834 0.855 0.385 0.960 0.640 CB 1.226 26 residues pruned to eliminate duplicates Z: 24 10.625 1.800 0.568 0.426 0.826 0.652 CB 1.025 24 residues pruned to eliminate duplicates Z: 6 9.410 1.814 0.758 0.809 1.000 1.000 N 1.008 Z: 6 8.377 1.721 0.783 0.844 1.000 0.600 CB 0.908 6 residues pruned to eliminate duplicates Z: 14 6.158 1.604 0.383 0.439 0.846 0.769 CB 0.969 Z: 26 23.781 2.086 0.623 0.418 0.960 0.640 CB 1.595 26 residues pruned to eliminate duplicates Z: 6 3.717 1.578 0.328 0.553 0.800 0.600 CB 0.942 6 residues pruned to eliminate duplicates Z: 15 7.916 1.550 0.836 0.334 0.786 0.429 N 1.135 Z: 8 9.028 1.782 0.570 0.693 0.857 0.857 CB 1.193 Z: 13 13.412 1.805 0.630 0.564 0.917 0.667 CB 1.349 13 residues pruned to eliminate duplicates Z: 33 18.778 2.003 0.664 0.455 0.875 0.438 CB 1.192 33 residues pruned to eliminate duplicates Z: 9 8.880 1.756 0.631 0.472 0.875 0.500 CB 1.290 9 residues pruned to eliminate duplicates Z: 12 10.047 1.756 0.651 0.334 0.909 0.545 CB 1.379 12 residues pruned to eliminate duplicates Z: 14 11.254 1.674 0.700 0.590 0.846 0.538 CB 1.189 14 residues pruned to eliminate duplicates Z: 16 20.250 2.272 0.822 0.477 0.800 0.467 CB 1.616 16 residues pruned to eliminate duplicates Z: 7 7.839 1.875 0.742 0.522 0.833 0.500 CA 1.151 7 residues pruned to eliminate duplicates Z: 10 4.532 1.656 0.256 0.537 0.889 0.667 CB 0.788 10 residues pruned to eliminate duplicates Z: 8 6.561 1.699 0.711 0.446 0.857 0.286 N 1.052 Z: 10 11.717 1.837 0.450 0.619 1.000 0.556 CA 1.309 10 residues pruned to eliminate duplicates Z: 12 10.438 1.750 0.949 0.486 0.909 0.545 CB 1.029 12 residues pruned to eliminate duplicates Z: 16 11.712 1.854 0.704 0.432 0.867 0.600 CB 1.185 16 residues pruned to eliminate duplicates Z: 7 7.045 1.599 0.940 0.884 1.000 1.000 CB 0.670 6 residues pruned to eliminate duplicates Z: 11 18.388 2.025 1.083 0.498 0.900 0.700 CA 1.534 11 residues pruned to eliminate duplicates Z: 7 2.822 1.331 0.697 0.516 0.833 0.667 CB 0.603 Z: 13 8.543 1.804 0.624 0.558 0.917 0.583 CB 0.867 13 residues pruned to eliminate duplicates Z: 7 2.840 1.434 -0.012 0.248 1.000 0.667 CB 1.094 7 residues pruned to eliminate duplicates Z: 10 4.928 1.869 0.486 0.437 0.667 0.667 CB 0.947 10 residues pruned to eliminate duplicates Z: 11 12.564 1.856 0.595 0.758 0.900 0.700 CB 1.185 11 residues pruned to eliminate duplicates Z: 6 11.237 1.845 1.100 0.770 1.000 0.600 CB 1.021 6 residues pruned to eliminate duplicates Z: 13 5.692 1.606 0.485 0.571 0.833 0.500 CB 0.772 13 residues pruned to eliminate duplicates Z: 24 23.551 2.085 0.837 0.399 0.913 0.522 CA 1.562 24 residues pruned to eliminate duplicates Z: 8 6.492 1.696 0.633 0.444 0.714 0.429 CA 1.314 8 residues pruned to eliminate duplicates Z: 9 5.834 1.652 0.338 0.609 1.000 0.625 CB 0.841 9 residues pruned to eliminate duplicates Z: 7 2.097 1.510 0.035 0.264 0.833 0.500 CB 0.861 Z: 59 24.075 1.964 0.679 0.465 0.879 0.552 CB 1.130 59 residues pruned to eliminate duplicates Z: 28 14.995 1.909 0.647 0.396 0.852 0.519 CB 1.202 28 residues pruned to eliminate duplicates Z: 6 3.602 1.362 0.333 0.700 0.800 0.400 N 0.924 Z: 16 19.301 2.052 1.031 0.467 0.933 0.533 CB 1.326 16 residues pruned to eliminate duplicates Z: 6 4.390 1.669 0.522 0.408 0.800 0.400 CB 1.064 Z: 9 9.233 1.707 0.992 0.639 0.875 0.625 CB 0.963 8 residues pruned to eliminate duplicates Z: 23 20.920 2.125 0.565 0.452 0.909 0.500 CB 1.550 23 residues pruned to eliminate duplicates Z: 7 6.520 1.690 0.342 0.871 1.000 0.833 CB 0.855 8 residues pruned to eliminate duplicates Z: 6 2.072 1.496 0.968 0.458 1.000 0.800 CB 0.328 Z: 11 3.505 1.395 0.408 0.248 0.700 0.400 CA 1.077 11 residues pruned to eliminate duplicates Z: 20 17.232 2.092 0.741 0.477 0.842 0.737 CB 1.320 20 residues pruned to eliminate duplicates Z: 50 26.279 1.908 0.844 0.391 0.878 0.551 CB 1.365 50 residues pruned to eliminate duplicates Z: 9 8.223 1.797 1.180 0.587 1.000 0.875 CB 0.682 Z: 13 14.795 1.895 0.739 0.455 0.917 0.667 CA 1.480 13 residues pruned to eliminate duplicates Z: 8 5.383 1.696 0.830 0.848 1.000 0.571 CB 0.486 8 residues pruned to eliminate duplicates Z: 23 17.833 1.876 0.606 0.563 0.864 0.545 CB 1.374 23 residues pruned to eliminate duplicates Z: 6 2.182 1.599 0.090 0.328 0.800 0.200 CB 0.845 5 residues pruned to eliminate duplicates Z: 8 14.560 1.705 1.251 0.896 1.000 0.571 CB 1.027 7 residues pruned to eliminate duplicates Z: 20 13.169 1.914 0.570 0.388 0.842 0.474 CB 1.345 20 residues pruned to eliminate duplicates Z: 12 8.353 1.605 0.823 0.437 0.818 0.545 CA 1.123 12 residues pruned to eliminate duplicates Z: 10 3.331 1.557 0.348 0.340 0.889 0.444 CB 0.708 10 residues pruned to eliminate duplicates Z: 7 3.149 1.448 0.301 0.557 1.000 0.833 CB 0.646 Z: 26 19.057 1.915 0.711 0.527 0.880 0.560 CB 1.288 26 residues pruned to eliminate duplicates Z: 19 11.321 1.945 0.425 0.448 0.778 0.500 CB 1.306 19 residues pruned to eliminate duplicates Z: 6 8.535 1.934 0.161 0.475 1.000 0.800 CB 1.744 Z: 8 3.586 1.691 -0.120 0.535 0.857 0.571 N 1.026 6 residues pruned to eliminate duplicates Z: 31 14.174 1.795 0.602 0.548 0.867 0.533 CB 0.991 32 residues pruned to eliminate duplicates Z: 12 6.473 1.655 0.613 0.499 0.818 0.636 CB 0.894 12 residues pruned to eliminate duplicates Z: 17 6.946 1.746 0.563 0.332 0.688 0.562 CB 1.112 17 residues pruned to eliminate duplicates Z: 36 21.424 2.093 0.850 0.435 0.857 0.457 CB 1.167 36 residues pruned to eliminate duplicates Z: 7 4.191 1.758 0.258 0.522 1.000 0.500 CB 0.757 7 residues pruned to eliminate duplicates Z: 26 24.555 1.943 1.165 0.517 0.880 0.640 CB 1.305 26 residues pruned to eliminate duplicates Z: 8 5.928 1.743 0.554 0.448 0.714 0.571 CB 1.222 6 1.914 1.300 0.419 0.495 0.800 0.400 C 0.583 ? Z: 11 3.141 1.626 0.255 0.130 0.800 0.500 CB 0.965 11 residues pruned to eliminate duplicates Z: 63 26.567 2.120 0.631 0.450 0.823 0.387 CB 1.249 73 residues pruned to eliminate duplicates Z: 6 2.399 1.420 -0.185 0.661 1.000 0.800 CB 0.799 Z: 6 9.293 1.725 0.330 0.795 1.000 0.800 CB 1.399 6 residues pruned to eliminate duplicates Z: 8 4.496 1.721 0.341 0.553 0.857 0.571 CB 0.816 8 residues pruned to eliminate duplicates Z: 8 7.743 1.667 0.599 0.532 1.000 0.714 CB 1.064 8 residues pruned to eliminate duplicates Z: 11 14.253 1.968 0.557 0.750 1.000 0.800 CB 1.178 11 residues pruned to eliminate duplicates Z: 9 4.434 1.718 0.281 0.733 0.750 0.625 CB 0.771 9 residues pruned to eliminate duplicates Z: 10 3.479 1.383 0.284 0.321 0.778 0.333 CB 1.022 Z: 8 7.317 1.616 0.399 0.872 1.000 1.000 CB 0.891 8 residues pruned to eliminate duplicates Z: 7 6.657 1.456 1.084 0.649 0.833 0.833 CB 0.935 7 residues pruned to eliminate duplicates Z: 8 5.130 1.617 0.536 0.904 1.000 1.000 CB 0.556 7 residues pruned to eliminate duplicates Z: 23 13.860 1.869 0.796 0.374 0.818 0.636 CB 1.231 23 residues pruned to eliminate duplicates Z: 9 5.538 1.815 0.248 0.484 0.750 0.625 CB 1.172 9 residues pruned to eliminate duplicates Z: 7 9.196 1.831 0.944 0.888 1.000 1.000 CB 0.760 7 residues pruned to eliminate duplicates Z: 7 4.093 1.608 -0.125 0.593 0.833 0.833 O 1.303 Z: 11 9.365 2.026 0.384 0.435 0.800 0.500 CA 1.411 11 residues pruned to eliminate duplicates 500 residues left after pruning, divided into chains as follows: A: 124 B: 127 C: 47 D: 60 E: 16 F: 126 CC for partial structure against native data = 39.65 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.364, Connect. = 0.685 for dens.mod. cycle 1 = 0.300, Contrast = 0.425, Connect. = 0.712 for dens.mod. cycle 2 = 0.300, Contrast = 0.513, Connect. = 0.747 for dens.mod. cycle 3 = 0.300, Contrast = 0.527, Connect. = 0.750 for dens.mod. cycle 4 = 0.300, Contrast = 0.540, Connect. = 0.753 for dens.mod. cycle 5 = 0.300, Contrast = 0.546, Connect. = 0.755 for dens.mod. cycle 6 = 0.300, Contrast = 0.552, Connect. = 0.757 for dens.mod. cycle 7 = 0.300, Contrast = 0.555, Connect. = 0.759 for dens.mod. cycle 8 = 0.300, Contrast = 0.558, Connect. = 0.760 for dens.mod. cycle 9 = 0.300, Contrast = 0.559, Connect. = 0.760 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2865 peaks > 0.5 sigma used to seed fragment search Space for about 617 unique residues taking solvent into account 597 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 14.425 2.105 0.694 0.422 0.818 0.455 CA 1.617 B: 28 28.135 2.152 1.026 0.442 0.889 0.556 CB 1.482 C: 99 49.571 2.194 0.852 0.482 0.908 0.561 CB 1.381 27 residues pruned to eliminate duplicates D: 22 22.092 2.233 0.774 0.511 0.952 0.476 CB 1.264 22 residues pruned to eliminate duplicates E: 17 20.020 2.139 0.641 0.376 1.000 0.625 CA 1.628 F: 21 20.070 2.244 0.900 0.396 0.850 0.400 CB 1.382 21 residues pruned to eliminate duplicates G: 11 15.557 1.888 1.009 0.546 0.900 0.500 CB 1.377 11 residues pruned to eliminate duplicates H: 33 34.445 2.342 1.012 0.487 0.875 0.469 CB 1.495 33 residues pruned to eliminate duplicates I: 84 34.358 2.024 0.767 0.429 0.867 0.542 CB 1.308 17 residues pruned to eliminate duplicates J: 64 37.371 2.194 0.785 0.495 0.905 0.571 CB 1.336 64 residues pruned to eliminate duplicates K: 37 22.321 1.910 0.705 0.466 0.861 0.556 CB 1.374 13 residues pruned to eliminate duplicates L: 25 27.678 2.203 0.851 0.449 0.875 0.583 CA 1.668 25 residues pruned to eliminate duplicates M: 42 28.315 1.963 0.754 0.483 0.902 0.683 CB 1.448 36 residues pruned to eliminate duplicates N: 79 39.016 2.183 0.869 0.436 0.872 0.513 CB 1.327 O: 60 36.732 2.244 0.821 0.459 0.831 0.492 CB 1.469 60 residues pruned to eliminate duplicates P: 33 17.945 1.979 0.568 0.467 0.812 0.438 CB 1.301 Q: 34 31.900 2.221 0.716 0.556 0.939 0.606 CB 1.469 34 residues pruned to eliminate duplicates R: 19 21.174 2.094 0.908 0.476 0.889 0.611 CA 1.439 18 residues pruned to eliminate duplicates S: 18 21.281 2.003 0.808 0.554 0.824 0.588 CA 1.642 18 residues pruned to eliminate duplicates T: 25 24.438 2.294 0.719 0.467 0.875 0.500 CB 1.495 25 residues pruned to eliminate duplicates U: 25 29.790 2.131 1.093 0.498 0.917 0.458 CB 1.490 20 residues pruned to eliminate duplicates V: 35 21.449 1.994 0.668 0.360 0.971 0.529 CB 1.325 10 residues pruned to eliminate duplicates W: 24 30.742 2.187 0.958 0.497 0.913 0.565 CA 1.644 25 residues pruned to eliminate duplicates X: 23 13.241 2.079 0.602 0.384 0.818 0.455 CB 1.172 23 residues pruned to eliminate duplicates Y: 17 13.691 1.955 0.817 0.407 0.750 0.438 CB 1.417 17 residues pruned to eliminate duplicates Z: 21 19.730 2.049 0.777 0.418 0.950 0.600 CB 1.391 21 residues pruned to eliminate duplicates Z: 13 18.616 2.022 0.685 0.554 0.917 0.667 CB 1.632 13 residues pruned to eliminate duplicates Z: 9 14.182 1.909 0.941 0.591 0.875 0.625 CB 1.417 9 residues pruned to eliminate duplicates Z: 33 27.861 2.069 0.905 0.429 0.906 0.469 CB 1.484 32 residues pruned to eliminate duplicates Z: 26 23.267 2.281 0.747 0.435 0.840 0.520 CB 1.487 26 residues pruned to eliminate duplicates Z: 16 18.201 2.114 0.875 0.540 0.800 0.600 CB 1.426 16 residues pruned to eliminate duplicates Z: 71 36.434 2.202 0.797 0.437 0.843 0.500 CB 1.394 72 residues pruned to eliminate duplicates Z: 31 33.695 2.295 0.902 0.526 0.900 0.533 CB 1.527 31 residues pruned to eliminate duplicates Z: 19 18.395 2.079 0.808 0.397 0.889 0.444 CA 1.447 19 residues pruned to eliminate duplicates Z: 16 16.033 1.799 0.628 0.589 0.933 0.600 CB 1.391 16 residues pruned to eliminate duplicates Z: 83 27.322 1.972 0.600 0.428 0.854 0.561 CB 1.207 41 residues pruned to eliminate duplicates Z: 19 19.938 2.046 0.777 0.462 1.000 0.444 CB 1.344 19 residues pruned to eliminate duplicates Z: 18 18.019 1.991 0.836 0.474 0.941 0.471 CB 1.305 18 residues pruned to eliminate duplicates Z: 27 16.989 1.831 0.847 0.416 0.962 0.423 CA 1.119 27 residues pruned to eliminate duplicates Z: 29 19.931 1.964 0.750 0.430 0.929 0.643 CB 1.268 29 residues pruned to eliminate duplicates Z: 34 20.581 1.955 0.855 0.465 0.848 0.576 CB 1.207 34 residues pruned to eliminate duplicates Z: 28 26.167 2.308 0.727 0.422 0.889 0.556 CB 1.541 28 residues pruned to eliminate duplicates Z: 9 17.411 2.062 1.095 0.544 0.875 0.625 CA 1.560 9 residues pruned to eliminate duplicates Z: 18 18.639 1.946 0.822 0.421 0.941 0.588 CB 1.470 18 residues pruned to eliminate duplicates Z: 11 5.194 1.746 -0.172 0.573 1.000 0.900 CB 1.059 Z: 63 33.957 2.164 0.804 0.447 0.871 0.500 CB 1.339 63 residues pruned to eliminate duplicates Z: 58 34.800 2.222 0.865 0.473 0.860 0.474 CB 1.330 58 residues pruned to eliminate duplicates Z: 17 11.404 1.897 0.890 0.449 0.812 0.500 CB 1.031 17 residues pruned to eliminate duplicates Z: 14 21.089 2.031 0.875 0.598 0.923 0.692 CA 1.515 14 residues pruned to eliminate duplicates Z: 14 22.158 2.119 0.873 0.593 0.923 0.615 CA 1.534 14 residues pruned to eliminate duplicates Z: 29 29.869 2.148 0.870 0.480 0.857 0.500 CB 1.673 29 residues pruned to eliminate duplicates Z: 16 12.213 1.934 0.668 0.322 0.867 0.467 CB 1.373 Z: 66 35.848 2.026 0.804 0.431 0.923 0.600 CB 1.415 66 residues pruned to eliminate duplicates Z: 33 21.483 2.043 0.560 0.570 0.938 0.531 CB 1.188 33 residues pruned to eliminate duplicates Z: 34 28.582 2.305 0.830 0.467 0.879 0.606 CB 1.388 34 residues pruned to eliminate duplicates Z: 47 22.169 1.983 0.501 0.543 0.870 0.500 CB 1.211 30 residues pruned to eliminate duplicates Z: 20 16.736 2.057 0.736 0.385 0.789 0.579 CB 1.538 20 residues pruned to eliminate duplicates Z: 37 22.291 1.984 0.682 0.423 0.861 0.667 CB 1.402 37 residues pruned to eliminate duplicates Z: 18 19.968 2.155 1.001 0.499 0.824 0.529 CA 1.366 18 residues pruned to eliminate duplicates Z: 9 11.507 1.995 0.379 0.608 1.000 0.875 CB 1.335 9 residues pruned to eliminate duplicates Z: 48 24.293 1.948 0.584 0.517 0.894 0.511 CB 1.263 40 residues pruned to eliminate duplicates Z: 99 45.482 2.207 0.824 0.466 0.867 0.551 CB 1.362 99 residues pruned to eliminate duplicates Z: 11 6.976 1.790 0.896 0.249 0.700 0.300 CB 1.240 11 residues pruned to eliminate duplicates Z: 37 29.363 2.082 0.792 0.461 0.889 0.611 CB 1.535 39 residues pruned to eliminate duplicates Z: 9 12.199 2.103 1.125 0.511 0.875 0.500 CB 1.092 9 residues pruned to eliminate duplicates Z: 11 10.044 2.024 0.744 0.539 0.700 0.400 CB 1.238 11 residues pruned to eliminate duplicates Z: 14 11.103 2.054 0.539 0.389 0.846 0.769 CB 1.295 14 residues pruned to eliminate duplicates Z: 21 10.585 1.879 0.545 0.359 0.850 0.500 CB 1.116 21 residues pruned to eliminate duplicates Z: 11 4.158 1.800 -0.088 0.386 0.900 0.600 CB 1.004 11 residues pruned to eliminate duplicates Z: 27 17.551 1.915 0.894 0.451 0.885 0.577 CB 1.128 27 residues pruned to eliminate duplicates Z: 29 28.543 2.344 0.745 0.513 0.857 0.607 CB 1.518 29 residues pruned to eliminate duplicates Z: 28 21.526 2.011 0.858 0.492 0.889 0.556 CB 1.257 28 residues pruned to eliminate duplicates Z: 38 23.621 2.171 0.637 0.471 0.811 0.541 CB 1.388 38 residues pruned to eliminate duplicates Z: 10 14.341 2.036 0.735 0.572 0.889 0.556 CA 1.420 10 residues pruned to eliminate duplicates Z: 64 45.679 2.241 0.981 0.506 0.873 0.587 CB 1.475 64 residues pruned to eliminate duplicates Z: 8 11.111 2.158 0.595 0.549 1.000 0.714 CB 1.162 8 residues pruned to eliminate duplicates Z: 41 24.883 1.982 0.708 0.411 0.900 0.600 CA 1.418 32 residues pruned to eliminate duplicates Z: 30 33.670 2.332 0.944 0.490 0.966 0.586 CB 1.442 30 residues pruned to eliminate duplicates Z: 18 19.083 2.198 0.962 0.446 0.824 0.471 CB 1.377 18 residues pruned to eliminate duplicates Z: 54 24.404 1.930 0.683 0.381 0.906 0.509 CB 1.294 46 residues pruned to eliminate duplicates Z: 48 36.182 2.235 0.925 0.470 0.872 0.489 CB 1.449 48 residues pruned to eliminate duplicates Z: 24 19.697 2.029 0.791 0.393 0.870 0.652 CB 1.455 24 residues pruned to eliminate duplicates Z: 11 9.145 2.017 0.522 0.573 0.700 0.300 CB 1.255 11 residues pruned to eliminate duplicates Z: 26 15.021 1.934 0.619 0.435 0.880 0.640 CB 1.166 26 residues pruned to eliminate duplicates Z: 30 20.723 2.029 0.687 0.513 0.931 0.552 CB 1.192 30 residues pruned to eliminate duplicates Z: 6 8.531 1.656 0.416 0.828 1.000 0.800 N 1.225 7 residues pruned to eliminate duplicates Z: 30 25.673 2.211 0.860 0.466 0.862 0.379 CB 1.392 30 residues pruned to eliminate duplicates Z: 16 12.600 2.036 0.783 0.466 0.800 0.600 CB 1.159 16 residues pruned to eliminate duplicates Z: 49 31.890 2.099 0.769 0.426 0.938 0.604 CB 1.429 49 residues pruned to eliminate duplicates Z: 47 34.290 2.240 0.738 0.477 0.935 0.522 CB 1.422 47 residues pruned to eliminate duplicates Z: 77 40.659 2.178 0.910 0.464 0.855 0.500 CB 1.360 77 residues pruned to eliminate duplicates Z: 25 20.666 2.205 0.810 0.496 0.833 0.542 CB 1.273 25 residues pruned to eliminate duplicates Z: 50 24.660 2.084 0.690 0.445 0.816 0.469 CB 1.297 50 residues pruned to eliminate duplicates Z: 37 22.202 1.910 0.619 0.499 0.972 0.528 CB 1.232 39 residues pruned to eliminate duplicates Z: 49 29.832 2.002 0.788 0.407 0.896 0.458 CB 1.480 49 residues pruned to eliminate duplicates Z: 15 10.860 1.990 0.523 0.454 0.857 0.571 CB 1.171 15 residues pruned to eliminate duplicates Z: 25 13.186 1.925 0.619 0.393 0.875 0.583 CB 1.105 25 residues pruned to eliminate duplicates Z: 12 9.452 1.748 0.626 0.573 0.818 0.273 CB 1.142 Z: 8 8.721 2.011 0.587 0.474 0.857 0.714 CA 1.236 8 residues pruned to eliminate duplicates Z: 28 21.957 2.215 0.667 0.420 0.852 0.370 CB 1.460 28 residues pruned to eliminate duplicates Z: 9 5.601 1.989 0.571 0.463 0.875 0.500 CB 0.752 9 residues pruned to eliminate duplicates Z: 12 13.339 2.053 1.018 0.386 0.818 0.273 CB 1.340 12 residues pruned to eliminate duplicates Z: 18 11.023 2.039 0.657 0.468 0.824 0.471 CB 0.993 18 residues pruned to eliminate duplicates Z: 51 36.398 2.233 0.763 0.458 0.940 0.460 CB 1.452 51 residues pruned to eliminate duplicates Z: 15 8.347 1.818 0.782 0.323 0.929 0.500 CB 0.901 15 residues pruned to eliminate duplicates Z: 10 6.509 1.920 0.367 0.423 0.778 0.556 CB 1.152 10 residues pruned to eliminate duplicates Z: 24 17.066 1.994 0.581 0.497 0.826 0.652 CB 1.371 24 residues pruned to eliminate duplicates Z: 53 39.986 2.232 1.021 0.479 0.865 0.519 CB 1.452 53 residues pruned to eliminate duplicates Z: 49 30.650 2.226 0.669 0.449 0.854 0.521 CB 1.469 49 residues pruned to eliminate duplicates Z: 53 31.513 2.205 0.800 0.438 0.865 0.500 CB 1.357 53 residues pruned to eliminate duplicates Z: 58 32.464 2.048 0.798 0.443 0.877 0.579 CB 1.412 58 residues pruned to eliminate duplicates Z: 50 33.747 2.217 0.938 0.482 0.837 0.510 CB 1.365 50 residues pruned to eliminate duplicates Z: 10 7.798 1.657 0.709 0.537 0.778 0.444 CA 1.139 10 residues pruned to eliminate duplicates Z: 40 30.969 2.158 0.860 0.456 0.846 0.513 CB 1.528 40 residues pruned to eliminate duplicates Z: 59 23.813 1.944 0.583 0.427 0.845 0.534 CB 1.298 59 residues pruned to eliminate duplicates Z: 60 31.352 2.016 0.815 0.445 0.881 0.576 CB 1.340 60 residues pruned to eliminate duplicates Z: 27 12.608 2.114 0.612 0.371 0.769 0.462 CB 1.083 27 residues pruned to eliminate duplicates Z: 59 34.613 2.214 0.838 0.439 0.845 0.586 CB 1.408 59 residues pruned to eliminate duplicates Z: 8 11.622 1.843 0.988 0.917 1.000 0.857 CB 0.846 7 residues pruned to eliminate duplicates Z: 6 11.415 1.733 0.535 0.828 1.000 0.400 N 1.445 6 residues pruned to eliminate duplicates Z: 47 28.671 2.190 0.738 0.429 0.826 0.457 CB 1.448 47 residues pruned to eliminate duplicates Z: 25 18.826 2.061 0.599 0.384 0.958 0.458 CB 1.377 25 residues pruned to eliminate duplicates Z: 19 14.859 1.913 0.543 0.757 0.889 0.667 CB 1.062 19 residues pruned to eliminate duplicates Z: 40 19.600 2.123 0.707 0.396 0.821 0.538 CB 1.178 40 residues pruned to eliminate duplicates Z: 18 18.956 1.978 0.710 0.553 0.941 0.647 CA 1.372 18 residues pruned to eliminate duplicates Z: 19 14.948 1.959 0.761 0.426 0.833 0.500 CB 1.323 19 residues pruned to eliminate duplicates Z: 41 23.172 1.998 0.644 0.403 0.850 0.475 CB 1.453 41 residues pruned to eliminate duplicates Z: 32 19.452 2.028 0.562 0.455 0.903 0.387 CB 1.278 32 residues pruned to eliminate duplicates Z: 19 11.437 1.842 0.650 0.473 0.833 0.611 CB 1.095 19 residues pruned to eliminate duplicates Z: 37 26.992 2.050 0.727 0.426 0.917 0.472 CB 1.496 35 residues pruned to eliminate duplicates Z: 36 18.732 1.966 0.689 0.492 0.886 0.629 CB 1.085 36 residues pruned to eliminate duplicates Z: 7 7.487 1.945 0.407 0.658 0.833 0.833 CB 1.157 7 residues pruned to eliminate duplicates Z: 44 27.652 2.170 0.894 0.431 0.814 0.535 CB 1.354 44 residues pruned to eliminate duplicates Z: 27 18.392 2.100 0.632 0.429 0.885 0.500 CB 1.280 27 residues pruned to eliminate duplicates Z: 12 12.565 1.895 0.910 0.572 0.909 0.636 CB 1.074 12 residues pruned to eliminate duplicates Z: 22 20.511 2.098 0.826 0.507 0.857 0.571 CB 1.353 22 residues pruned to eliminate duplicates Z: 7 11.829 2.051 0.872 0.657 0.667 0.500 CA 1.632 7 residues pruned to eliminate duplicates Z: 34 21.504 1.942 0.620 0.527 0.909 0.606 CB 1.275 34 residues pruned to eliminate duplicates Z: 35 24.670 2.050 0.733 0.419 0.912 0.500 CB 1.421 35 residues pruned to eliminate duplicates Z: 11 8.820 1.733 0.819 0.475 0.700 0.500 N 1.297 Z: 87 45.902 2.236 0.911 0.462 0.884 0.488 CB 1.361 87 residues pruned to eliminate duplicates Z: 78 38.015 2.196 0.790 0.470 0.870 0.519 CB 1.306 78 residues pruned to eliminate duplicates Z: 6 6.757 1.736 0.910 0.270 0.800 0.400 CB 1.479 6 residues pruned to eliminate duplicates Z: 25 25.835 2.039 0.797 0.444 1.000 0.708 CB 1.524 25 residues pruned to eliminate duplicates Z: 22 15.098 1.890 0.608 0.492 0.857 0.619 CB 1.275 22 residues pruned to eliminate duplicates Z: 22 14.466 1.933 0.650 0.382 0.905 0.476 CB 1.241 22 residues pruned to eliminate duplicates Z: 6 3.106 1.719 0.472 0.420 0.600 0.600 N 0.994 Z: 40 24.504 1.958 0.615 0.499 0.949 0.590 CB 1.310 40 residues pruned to eliminate duplicates Z: 12 7.706 1.604 0.466 0.349 1.000 0.818 CB 1.163 12 residues pruned to eliminate duplicates Z: 49 26.245 2.054 0.779 0.355 0.875 0.479 CB 1.385 49 residues pruned to eliminate duplicates Z: 29 17.491 1.987 0.715 0.407 0.857 0.679 CB 1.248 29 residues pruned to eliminate duplicates Z: 14 7.596 1.523 0.706 0.474 0.769 0.615 CB 1.082 14 residues pruned to eliminate duplicates Z: 21 13.638 1.944 0.491 0.473 0.850 0.600 CB 1.272 21 residues pruned to eliminate duplicates Z: 39 28.054 2.024 0.808 0.447 0.868 0.605 CB 1.512 39 residues pruned to eliminate duplicates Z: 27 17.182 1.975 0.540 0.474 0.846 0.500 CB 1.344 27 residues pruned to eliminate duplicates Z: 21 15.999 1.970 0.875 0.380 0.900 0.500 CB 1.223 21 residues pruned to eliminate duplicates Z: 14 9.877 1.887 0.591 0.259 0.923 0.615 CB 1.303 14 residues pruned to eliminate duplicates Z: 11 18.431 2.168 0.969 0.442 0.900 0.500 CB 1.611 11 residues pruned to eliminate duplicates Z: 33 29.829 2.304 0.790 0.511 0.875 0.562 CB 1.445 33 residues pruned to eliminate duplicates Z: 8 3.790 1.621 0.109 0.481 0.714 0.571 CB 1.137 Z: 29 14.160 1.927 0.687 0.441 0.786 0.571 CB 1.114 131 residues pruned to eliminate duplicates Z: 8 12.197 1.822 1.116 0.618 0.857 0.714 CB 1.249 Z: 48 25.259 1.990 0.738 0.392 0.894 0.596 CB 1.336 48 residues pruned to eliminate duplicates Z: 39 21.589 1.996 0.508 0.518 0.921 0.500 CB 1.241 39 residues pruned to eliminate duplicates Z: 7 3.833 1.622 0.417 0.681 0.833 0.500 CB 0.692 7 residues pruned to eliminate duplicates Z: 32 17.258 1.850 0.694 0.384 0.903 0.581 CB 1.239 148 residues pruned to eliminate duplicates Z: 13 11.737 1.869 0.521 0.519 0.917 0.333 CB 1.276 13 residues pruned to eliminate duplicates Z: 8 6.248 1.685 0.443 0.892 1.000 0.714 CB 0.698 Z: 6 2.867 1.766 -0.296 0.477 0.800 0.400 C 1.320 Z: 60 35.092 2.208 0.828 0.435 0.847 0.441 CB 1.429 60 residues pruned to eliminate duplicates Z: 18 10.647 1.770 0.541 0.472 0.765 0.412 CA 1.273 18 residues pruned to eliminate duplicates Z: 22 14.194 1.972 0.516 0.429 0.952 0.571 CB 1.171 Z: 7 5.881 1.981 0.356 0.550 0.833 0.833 CB 1.021 7 residues pruned to eliminate duplicates Z: 24 12.977 1.894 0.486 0.377 0.870 0.522 CB 1.260 24 residues pruned to eliminate duplicates Z: 46 23.867 2.026 0.668 0.477 0.844 0.578 CB 1.276 Z: 17 13.395 1.963 0.735 0.454 0.875 0.625 CB 1.178 Z: 11 8.709 1.816 0.644 0.571 0.800 0.500 CB 1.076 11 residues pruned to eliminate duplicates Z: 51 17.968 1.859 0.497 0.337 0.820 0.380 CB 1.330 51 residues pruned to eliminate duplicates Z: 17 14.591 1.949 0.541 0.682 0.938 0.688 CB 1.096 17 residues pruned to eliminate duplicates Z: 7 12.755 1.918 0.980 0.816 1.000 0.833 CB 1.042 Z: 9 3.443 1.828 -0.143 0.293 0.750 0.375 CB 1.306 Z: 37 26.029 2.045 0.697 0.387 0.917 0.556 CB 1.538 37 residues pruned to eliminate duplicates Z: 43 23.821 2.012 0.720 0.457 0.833 0.571 CB 1.332 15 residues pruned to eliminate duplicates Z: 21 9.477 1.849 0.311 0.457 0.950 0.400 CB 0.962 15 residues pruned to eliminate duplicates Z: 72 35.491 2.017 0.837 0.431 0.873 0.549 CB 1.399 39 residues pruned to eliminate duplicates Z: 13 14.347 1.860 0.485 0.624 1.000 0.667 CB 1.334 15 residues pruned to eliminate duplicates Z: 39 28.643 2.051 0.766 0.450 0.921 0.553 CB 1.467 39 residues pruned to eliminate duplicates Z: 8 13.168 1.864 0.643 0.893 1.000 1.000 CB 1.167 Z: 31 23.810 2.205 0.715 0.412 0.867 0.533 CB 1.454 31 residues pruned to eliminate duplicates Z: 16 7.018 1.748 0.832 0.409 0.600 0.400 CB 1.038 16 residues pruned to eliminate duplicates Z: 61 34.047 2.183 0.804 0.476 0.833 0.550 CB 1.372 61 residues pruned to eliminate duplicates Z: 9 7.238 1.725 0.369 0.827 1.000 0.625 CB 0.817 Z: 41 20.953 1.973 0.648 0.498 0.850 0.450 CB 1.201 37 residues pruned to eliminate duplicates Z: 16 19.964 2.169 0.709 0.479 1.000 0.600 CB 1.421 7 residues pruned to eliminate duplicates Z: 27 10.150 1.689 0.514 0.417 0.731 0.462 CB 1.162 27 residues pruned to eliminate duplicates Z: 93 36.094 2.096 0.749 0.461 0.848 0.576 CB 1.259 95 residues pruned to eliminate duplicates Z: 64 34.845 2.205 0.781 0.488 0.841 0.524 CB 1.345 64 residues pruned to eliminate duplicates Z: 30 22.146 2.056 0.653 0.503 0.897 0.586 CB 1.346 30 residues pruned to eliminate duplicates Z: 14 11.046 1.800 0.574 0.268 1.000 0.385 CB 1.407 14 residues pruned to eliminate duplicates Z: 7 5.959 1.819 0.425 0.885 0.833 0.833 CB 0.813 7 residues pruned to eliminate duplicates Z: 7 4.892 1.478 0.392 0.360 1.000 0.667 CA 1.129 Z: 21 25.049 2.207 0.774 0.503 0.900 0.550 CB 1.585 21 residues pruned to eliminate duplicates Z: 9 9.467 1.840 0.797 0.477 0.750 0.500 CB 1.380 9 residues pruned to eliminate duplicates Z: 6 3.350 1.845 0.002 0.458 0.800 0.600 CB 1.058 Z: 8 9.205 1.812 0.487 0.870 1.000 1.000 CB 0.943 8 residues pruned to eliminate duplicates Z: 14 19.554 2.252 0.867 0.545 0.769 0.615 CB 1.604 14 residues pruned to eliminate duplicates Z: 13 11.530 1.845 0.545 0.316 0.917 0.583 CA 1.562 13 residues pruned to eliminate duplicates Z: 117 48.351 2.169 0.876 0.442 0.879 0.603 CB 1.333 126 residues pruned to eliminate duplicates Z: 14 12.716 1.932 0.652 0.538 0.846 0.615 CB 1.258 14 residues pruned to eliminate duplicates Z: 14 13.456 1.910 0.453 0.547 1.000 0.769 CB 1.284 14 residues pruned to eliminate duplicates Z: 11 2.664 1.419 -0.069 0.363 0.700 0.500 CB 1.056 Z: 43 30.094 2.150 0.897 0.456 0.857 0.524 CB 1.389 43 residues pruned to eliminate duplicates Z: 7 4.822 1.731 0.129 0.822 1.000 0.500 CB 0.762 7 residues pruned to eliminate duplicates Z: 17 15.211 2.071 0.637 0.546 0.875 0.688 CB 1.226 9 residues pruned to eliminate duplicates Z: 11 16.721 2.184 0.660 0.505 0.900 0.400 CB 1.612 11 residues pruned to eliminate duplicates Z: 12 12.293 1.908 0.529 0.284 1.000 0.364 CB 1.620 12 residues pruned to eliminate duplicates Z: 13 7.013 1.683 0.287 0.548 0.833 0.417 CB 1.070 3 residues pruned to eliminate duplicates Z: 10 13.022 1.918 0.955 0.397 0.889 0.556 CB 1.452 10 residues pruned to eliminate duplicates Z: 26 17.612 1.898 0.926 0.474 0.800 0.440 CB 1.236 26 residues pruned to eliminate duplicates Z: 7 11.847 1.925 0.773 0.834 1.000 0.833 CB 1.062 7 residues pruned to eliminate duplicates Z: 6 6.510 1.668 0.718 0.562 0.800 0.600 CA 1.195 Z: 24 27.845 2.255 0.872 0.497 0.870 0.522 CB 1.587 24 residues pruned to eliminate duplicates Z: 109 42.140 2.134 0.785 0.429 0.880 0.509 CB 1.302 109 residues pruned to eliminate duplicates Z: 11 14.072 2.020 0.524 0.405 1.000 0.600 CB 1.597 11 residues pruned to eliminate duplicates Z: 6 2.897 1.650 -0.097 0.298 1.000 0.800 CB 1.089 Z: 29 18.020 2.033 0.789 0.371 0.786 0.393 CB 1.368 29 residues pruned to eliminate duplicates Z: 9 5.581 1.494 0.226 0.674 0.875 0.750 CB 1.049 5 residues pruned to eliminate duplicates Z: 28 17.795 1.987 0.781 0.527 0.815 0.593 CB 1.157 28 residues pruned to eliminate duplicates Z: 41 28.545 2.221 0.662 0.481 0.850 0.525 CB 1.466 41 residues pruned to eliminate duplicates Z: 13 12.634 1.935 0.558 0.512 1.000 0.667 CB 1.195 7 residues pruned to eliminate duplicates Z: 50 29.677 2.028 0.650 0.392 0.918 0.571 CB 1.548 26 residues pruned to eliminate duplicates Z: 6 3.843 1.640 -0.020 0.614 0.800 0.800 CB 1.199 Z: 31 22.352 1.996 0.784 0.360 0.900 0.533 CA 1.481 28 residues pruned to eliminate duplicates Z: 7 8.240 1.796 0.338 0.900 1.000 0.833 CB 1.000 8 residues pruned to eliminate duplicates Z: 103 36.108 1.997 0.614 0.457 0.892 0.529 CB 1.299 86 residues pruned to eliminate duplicates Z: 13 5.914 1.753 0.534 0.460 0.750 0.500 CB 0.882 13 residues pruned to eliminate duplicates Z: 6 5.087 1.917 -0.211 0.443 1.000 0.600 CB 1.596 2 residues pruned to eliminate duplicates Z: 10 7.375 1.966 0.549 0.295 0.778 0.333 CB 1.305 10 residues pruned to eliminate duplicates Z: 6 6.757 1.432 0.465 0.753 1.000 0.800 CA 1.150 Z: 8 6.771 1.792 0.379 0.852 1.000 0.857 CB 0.766 8 residues pruned to eliminate duplicates Z: 15 6.059 1.808 0.072 0.374 0.857 0.500 CB 1.115 15 residues pruned to eliminate duplicates Z: 34 24.567 1.997 0.919 0.404 0.909 0.576 CB 1.357 35 residues pruned to eliminate duplicates Z: 18 9.780 1.790 0.513 0.707 0.824 0.706 CB 0.881 18 residues pruned to eliminate duplicates Z: 27 21.955 2.045 0.744 0.458 0.923 0.423 CB 1.365 35 residues pruned to eliminate duplicates Z: 8 9.327 1.780 0.485 0.728 1.000 1.000 CB 1.087 Z: 16 7.191 1.659 0.516 0.638 0.800 0.467 CB 0.811 17 residues pruned to eliminate duplicates Z: 11 23.056 1.989 1.139 0.575 1.000 0.700 CB 1.593 11 residues pruned to eliminate duplicates Z: 11 12.356 2.025 0.544 0.408 0.900 0.400 CA 1.528 11 residues pruned to eliminate duplicates Z: 11 7.976 1.692 0.561 0.567 0.900 0.800 CB 0.994 Z: 38 25.056 2.078 0.649 0.495 0.946 0.351 CB 1.278 38 residues pruned to eliminate duplicates Z: 7 3.852 1.740 -0.363 0.628 1.000 0.833 CB 1.257 Z: 16 28.576 2.397 0.901 0.629 0.933 0.667 CB 1.536 16 residues pruned to eliminate duplicates Z: 9 3.881 1.599 0.448 0.533 0.875 0.750 CB 0.656 Z: 76 32.462 1.981 0.700 0.422 0.893 0.453 CB 1.352 161 residues pruned to eliminate duplicates Z: 34 17.442 1.881 0.595 0.499 0.909 0.576 CB 1.115 33 residues pruned to eliminate duplicates Z: 7 4.417 1.783 0.282 0.814 0.833 0.667 CB 0.720 7 residues pruned to eliminate duplicates Z: 28 27.446 2.180 1.002 0.475 0.815 0.593 CB 1.523 28 residues pruned to eliminate duplicates Z: 30 16.890 1.918 0.750 0.489 0.828 0.448 CB 1.141 30 residues pruned to eliminate duplicates Z: 47 38.740 2.227 1.037 0.475 0.891 0.630 CB 1.449 47 residues pruned to eliminate duplicates Z: 8 4.204 1.641 0.003 0.451 0.714 0.714 C 1.421 8 residues pruned to eliminate duplicates Z: 7 15.875 2.214 0.780 0.644 1.000 0.833 CA 1.438 7 residues pruned to eliminate duplicates Z: 48 26.734 1.963 0.684 0.442 0.915 0.532 CB 1.369 48 residues pruned to eliminate duplicates Z: 22 13.756 1.895 0.403 0.506 0.952 0.571 CB 1.178 24 residues pruned to eliminate duplicates Z: 10 5.066 1.635 0.512 0.535 0.778 0.333 CA 0.848 10 residues pruned to eliminate duplicates Z: 18 16.071 2.008 0.798 0.497 0.765 0.529 CB 1.416 18 residues pruned to eliminate duplicates Z: 7 7.345 1.907 0.206 0.870 1.000 0.833 CB 0.952 Z: 13 15.408 1.974 0.731 0.366 1.000 0.583 CB 1.503 13 residues pruned to eliminate duplicates Z: 15 13.963 1.842 0.701 0.467 0.857 0.500 CA 1.438 Z: 16 8.636 2.027 0.432 0.360 0.733 0.333 CB 1.218 16 residues pruned to eliminate duplicates Z: 7 3.612 1.647 0.317 0.853 1.000 0.833 CB 0.502 6 residues pruned to eliminate duplicates Z: 34 20.620 2.044 0.644 0.507 0.879 0.636 CB 1.206 15 residues pruned to eliminate duplicates Z: 26 17.685 1.950 0.676 0.470 0.840 0.400 CB 1.329 26 residues pruned to eliminate duplicates Z: 8 3.393 1.712 0.117 0.213 0.714 0.429 CB 1.316 Z: 7 10.351 1.979 0.804 0.466 0.833 0.667 CB 1.471 7 residues pruned to eliminate duplicates Z: 25 14.320 1.711 0.555 0.398 1.000 0.500 CB 1.223 27 residues pruned to eliminate duplicates Z: 8 4.830 1.794 0.534 0.862 0.857 0.857 CB 0.568 8 residues pruned to eliminate duplicates Z: 35 17.525 1.859 0.556 0.430 0.912 0.559 CB 1.225 35 residues pruned to eliminate duplicates Z: 14 6.284 1.585 0.410 0.520 0.692 0.308 CB 1.105 14 residues pruned to eliminate duplicates Z: 29 32.803 2.295 0.930 0.519 0.929 0.607 CB 1.479 29 residues pruned to eliminate duplicates Z: 13 8.302 1.780 0.514 0.414 0.917 0.417 CB 1.062 13 residues pruned to eliminate duplicates Z: 7 2.565 1.455 -0.156 0.603 0.833 0.500 CB 0.928 7 residues pruned to eliminate duplicates Z: 7 4.575 1.704 0.245 0.910 1.000 1.000 CB 0.625 7 residues pruned to eliminate duplicates Z: 7 7.633 1.706 0.473 0.544 1.000 0.333 CB 1.189 7 residues pruned to eliminate duplicates Z: 8 12.424 1.871 0.870 0.903 1.000 1.000 CB 0.957 8 residues pruned to eliminate duplicates Z: 38 21.703 1.967 0.657 0.452 0.838 0.622 CB 1.372 38 residues pruned to eliminate duplicates Z: 7 5.454 1.797 0.704 0.625 0.833 0.500 CB 0.776 7 residues pruned to eliminate duplicates Z: 6 7.161 1.781 0.468 0.893 1.000 1.000 CB 0.879 7 residues pruned to eliminate duplicates Z: 9 5.848 1.777 0.744 0.449 0.750 0.500 CB 0.937 9 residues pruned to eliminate duplicates Z: 8 9.813 1.827 0.753 0.863 1.000 0.857 CB 0.849 7 residues pruned to eliminate duplicates Z: 6 5.848 1.795 0.933 0.617 0.800 0.600 CB 0.843 Z: 27 22.587 2.027 0.834 0.382 0.923 0.615 CB 1.463 27 residues pruned to eliminate duplicates Z: 38 29.564 2.037 0.853 0.441 0.919 0.622 CB 1.489 151 residues pruned to eliminate duplicates Z: 6 5.386 1.411 0.544 0.865 1.000 1.000 CA 0.810 Z: 6 3.152 1.737 -0.029 0.562 0.800 0.600 N 0.983 Z: 13 11.898 1.823 0.634 0.615 0.833 0.583 CB 1.241 13 residues pruned to eliminate duplicates Z: 8 10.479 1.725 0.575 0.528 1.000 0.571 CB 1.418 Z: 8 11.447 1.874 0.609 0.893 1.000 0.857 CB 1.030 8 residues pruned to eliminate duplicates Z: 9 6.508 1.797 0.423 0.605 0.875 0.500 CB 0.931 9 residues pruned to eliminate duplicates Z: 60 31.354 2.146 0.984 0.487 0.847 0.559 CB 1.147 60 residues pruned to eliminate duplicates Z: 37 20.302 1.975 0.660 0.436 0.806 0.500 CB 1.368 Z: 9 3.476 1.443 0.134 0.538 0.750 0.375 CB 0.965 9 residues pruned to eliminate duplicates Z: 8 3.017 1.615 0.056 0.573 0.857 0.857 CB 0.727 8 residues pruned to eliminate duplicates Z: 16 13.502 2.165 0.348 0.584 0.800 0.533 CB 1.377 16 residues pruned to eliminate duplicates Z: 28 12.268 1.884 0.540 0.485 0.741 0.519 CB 1.115 10 residues pruned to eliminate duplicates Z: 8 7.466 1.748 0.491 0.860 1.000 1.000 CB 0.796 8 residues pruned to eliminate duplicates Z: 11 7.662 1.718 0.533 0.511 1.000 0.400 CB 0.910 11 residues pruned to eliminate duplicates Z: 9 6.569 1.748 0.172 0.509 1.000 0.500 CB 1.123 Z: 6 3.803 1.558 0.087 0.469 1.000 0.800 CB 1.036 Z: 48 37.703 2.244 0.969 0.489 0.894 0.574 CB 1.409 48 residues pruned to eliminate duplicates Z: 11 5.883 1.846 0.680 0.250 0.700 0.400 CB 1.143 11 residues pruned to eliminate duplicates Z: 45 29.366 2.184 0.954 0.470 0.841 0.682 CB 1.272 45 residues pruned to eliminate duplicates Z: 39 25.734 2.107 0.775 0.438 0.868 0.579 CB 1.370 39 residues pruned to eliminate duplicates Z: 39 28.629 2.000 0.879 0.421 0.895 0.605 CB 1.500 39 residues pruned to eliminate duplicates Z: 17 15.353 1.929 0.687 0.699 0.875 0.625 CB 1.124 7 residues pruned to eliminate duplicates Z: 6 8.149 1.459 0.740 0.715 1.000 0.600 CA 1.182 Z: 10 6.502 1.416 0.534 0.613 1.000 0.556 CB 0.896 Z: 35 22.517 1.928 0.995 0.443 0.853 0.529 CB 1.249 36 residues pruned to eliminate duplicates Z: 16 11.712 1.903 0.425 0.721 0.867 0.667 CB 1.054 16 residues pruned to eliminate duplicates Z: 10 13.805 1.867 0.782 0.576 0.889 0.889 CA 1.446 10 residues pruned to eliminate duplicates Z: 48 30.997 2.005 0.893 0.428 0.894 0.638 CB 1.437 24 residues pruned to eliminate duplicates Z: 30 15.012 1.923 0.552 0.445 0.828 0.483 CB 1.194 30 residues pruned to eliminate duplicates Z: 8 4.101 1.730 -0.049 0.448 0.857 0.571 N 1.159 14 residues pruned to eliminate duplicates Z: 34 16.687 2.011 0.561 0.481 0.818 0.455 CB 1.153 34 residues pruned to eliminate duplicates Z: 8 4.156 1.597 0.486 0.306 0.714 0.571 CB 1.150 Z: 15 15.774 2.035 0.697 0.446 0.929 0.571 CB 1.390 15 residues pruned to eliminate duplicates Z: 11 6.965 1.947 0.130 0.568 0.800 0.300 CA 1.171 11 residues pruned to eliminate duplicates Z: 29 13.995 1.835 0.770 0.368 0.750 0.321 CB 1.251 29 residues pruned to eliminate duplicates Z: 35 23.531 2.036 0.732 0.416 0.912 0.676 CB 1.371 44 residues pruned to eliminate duplicates Z: 6 2.794 1.518 -0.018 0.326 0.800 0.800 CB 1.268 Z: 40 30.356 2.035 0.793 0.509 0.949 0.513 CB 1.391 33 residues pruned to eliminate duplicates Z: 9 8.362 1.571 0.970 0.624 1.000 0.625 CB 0.850 Z: 21 18.343 2.005 0.596 0.570 0.900 0.750 CB 1.331 21 residues pruned to eliminate duplicates Z: 37 32.919 2.235 0.735 0.523 0.917 0.528 CB 1.509 37 residues pruned to eliminate duplicates Z: 8 5.534 1.829 0.597 0.639 0.714 0.429 CB 0.880 8 residues pruned to eliminate duplicates Z: 10 4.695 1.471 0.695 0.312 0.778 0.444 CB 0.993 Z: 11 8.433 1.861 0.328 0.294 1.000 0.700 CB 1.359 11 residues pruned to eliminate duplicates Z: 16 11.526 1.750 1.084 0.445 0.733 0.600 CB 1.177 14 residues pruned to eliminate duplicates Z: 7 5.479 1.765 0.163 0.883 1.000 0.833 CB 0.788 Z: 6 9.319 1.836 0.494 0.867 1.000 0.800 CB 1.112 6 residues pruned to eliminate duplicates Z: 16 8.238 1.679 0.525 0.351 0.800 0.600 CB 1.220 16 residues pruned to eliminate duplicates Z: 8 14.773 1.899 0.844 0.906 1.000 1.000 CB 1.134 8 residues pruned to eliminate duplicates Z: 6 3.786 1.396 0.823 0.483 0.800 0.600 CB 0.846 Z: 76 28.545 1.985 0.599 0.480 0.880 0.520 CB 1.204 45 residues pruned to eliminate duplicates Z: 6 2.248 1.633 -0.012 0.401 0.800 0.600 N 0.864 4 residues pruned to eliminate duplicates Z: 34 38.028 2.173 1.030 0.512 0.909 0.636 CB 1.631 34 residues pruned to eliminate duplicates Z: 23 13.191 1.831 0.620 0.526 0.727 0.636 CB 1.271 23 residues pruned to eliminate duplicates Z: 31 23.092 2.018 0.643 0.411 0.867 0.533 CB 1.611 9 residues pruned to eliminate duplicates Z: 8 4.942 1.484 0.810 0.500 0.857 0.429 O 0.811 Z: 7 2.498 1.603 -0.326 0.469 0.833 0.667 CB 1.170 7 residues pruned to eliminate duplicates Z: 9 9.221 1.912 0.814 0.439 0.875 0.625 CB 1.145 9 residues pruned to eliminate duplicates Z: 14 5.486 1.669 0.448 0.545 0.692 0.615 CB 0.871 11 residues pruned to eliminate duplicates Z: 22 11.191 1.835 0.494 0.399 0.952 0.429 CB 1.041 18 residues pruned to eliminate duplicates Z: 11 8.146 1.944 0.308 0.466 0.900 0.800 CB 1.165 11 residues pruned to eliminate duplicates Z: 26 15.838 1.908 0.476 0.505 0.800 0.560 CB 1.399 26 residues pruned to eliminate duplicates Z: 8 16.464 1.844 0.996 0.910 1.000 0.286 CB 1.199 8 residues pruned to eliminate duplicates Z: 7 4.540 1.643 0.456 0.791 0.833 0.833 CB 0.720 6 residues pruned to eliminate duplicates Z: 31 27.462 1.967 0.903 0.532 0.900 0.533 CB 1.442 31 residues pruned to eliminate duplicates Z: 74 47.593 2.171 1.051 0.528 0.918 0.616 CB 1.326 33 residues pruned to eliminate duplicates Z: 15 9.126 1.805 0.410 0.358 0.929 0.500 CB 1.203 23 residues pruned to eliminate duplicates Z: 27 19.341 1.977 0.826 0.507 0.846 0.538 CB 1.233 Z: 9 10.109 1.733 1.076 0.431 0.875 0.625 CA 1.220 9 residues pruned to eliminate duplicates Z: 7 4.047 1.431 0.239 0.440 1.000 0.667 CB 0.991 Z: 6 4.205 1.364 0.256 0.811 0.800 0.600 O 1.046 Z: 29 21.465 1.959 0.598 0.540 0.964 0.536 CB 1.292 29 residues pruned to eliminate duplicates Z: 14 9.196 1.678 0.646 0.561 0.846 0.385 CB 1.028 14 residues pruned to eliminate duplicates Z: 27 27.190 2.077 0.746 0.445 0.962 0.731 CB 1.618 27 residues pruned to eliminate duplicates Z: 13 8.095 1.621 0.592 0.572 0.833 0.500 CB 1.014 13 residues pruned to eliminate duplicates Z: 8 9.311 1.886 0.742 0.542 0.857 0.429 CB 1.199 8 residues pruned to eliminate duplicates Z: 8 8.951 1.867 0.764 0.547 0.857 0.857 CA 1.144 8 residues pruned to eliminate duplicates Z: 60 26.476 2.014 0.652 0.471 0.881 0.525 CB 1.211 87 residues pruned to eliminate duplicates Z: 10 2.962 1.461 0.326 0.280 0.778 0.556 CB 0.840 10 residues pruned to eliminate duplicates Z: 10 6.047 1.549 0.749 0.398 0.889 0.556 CB 0.932 10 residues pruned to eliminate duplicates Z: 18 6.926 1.718 0.468 0.377 0.824 0.471 CB 0.922 18 residues pruned to eliminate duplicates Z: 18 14.710 1.911 0.602 0.664 0.941 0.588 CB 1.064 18 residues pruned to eliminate duplicates Z: 17 11.061 1.861 0.772 0.428 0.812 0.562 CB 1.112 17 residues pruned to eliminate duplicates Z: 17 25.195 2.140 1.194 0.564 1.000 0.688 CB 1.261 17 residues pruned to eliminate duplicates Z: 22 24.833 2.155 0.682 0.381 1.000 0.571 CA 1.697 22 residues pruned to eliminate duplicates Z: 7 3.279 1.398 0.252 0.302 0.833 0.500 CA 1.144 7 residues pruned to eliminate duplicates Z: 29 9.083 1.849 0.248 0.470 0.786 0.429 CB 0.976 29 residues pruned to eliminate duplicates Z: 10 4.863 1.753 0.351 0.538 0.778 0.667 CB 0.847 Z: 7 8.906 1.916 0.344 0.874 1.000 1.000 CB 1.027 7 residues pruned to eliminate duplicates Z: 9 4.422 1.619 0.144 0.519 0.875 0.500 CB 0.947 9 residues pruned to eliminate duplicates Z: 8 12.025 1.848 0.866 0.848 1.000 0.857 CB 0.978 8 residues pruned to eliminate duplicates Z: 68 39.205 2.139 0.811 0.533 0.910 0.552 CB 1.314 66 residues pruned to eliminate duplicates Z: 6 3.811 1.762 -0.071 0.656 1.000 1.000 CB 0.900 6 residues pruned to eliminate duplicates Z: 17 19.022 2.065 0.905 0.532 0.938 0.688 CB 1.250 17 residues pruned to eliminate duplicates Z: 12 13.683 2.117 0.617 0.371 0.909 0.545 CB 1.521 12 residues pruned to eliminate duplicates Z: 6 2.782 1.474 -0.075 0.476 1.000 0.400 CB 0.935 Z: 10 8.374 1.842 0.385 0.680 0.889 0.556 CB 1.044 10 residues pruned to eliminate duplicates Z: 12 12.541 1.851 0.712 0.674 0.818 0.727 CB 1.242 12 residues pruned to eliminate duplicates Z: 6 3.187 1.479 0.655 0.447 0.800 0.600 CB 0.768 Z: 25 11.264 1.704 0.364 0.462 0.958 0.583 CB 1.073 25 residues pruned to eliminate duplicates Z: 6 3.490 1.343 0.271 0.340 1.000 0.600 CA 1.089 Using tripeptides from previous cycle as seeds Z: 10 13.045 1.919 0.893 0.540 0.889 0.667 CB 1.294 10 residues pruned to eliminate duplicates Z: 13 14.078 1.954 0.726 0.530 0.833 0.583 CB 1.403 13 residues pruned to eliminate duplicates Z: 13 10.813 1.868 0.885 0.552 0.750 0.583 CB 1.124 13 residues pruned to eliminate duplicates Z: 13 12.518 1.815 0.715 0.460 1.000 0.583 CB 1.209 13 residues pruned to eliminate duplicates Z: 19 8.156 1.854 0.505 0.397 0.667 0.500 CB 1.152 19 residues pruned to eliminate duplicates Z: 13 8.710 1.939 0.673 0.514 0.750 0.417 CB 1.019 13 residues pruned to eliminate duplicates Z: 25 16.394 1.904 0.715 0.443 0.875 0.667 CB 1.242 25 residues pruned to eliminate duplicates Z: 15 9.532 1.815 0.650 0.419 0.786 0.500 CB 1.179 15 residues pruned to eliminate duplicates Z: 14 11.254 1.879 0.915 0.512 0.769 0.538 CB 1.115 14 residues pruned to eliminate duplicates Z: 15 10.114 1.918 0.798 0.279 0.857 0.500 CB 1.174 15 residues pruned to eliminate duplicates Z: 30 14.042 1.849 0.781 0.307 0.759 0.379 CB 1.294 30 residues pruned to eliminate duplicates Z: 25 16.778 1.900 0.748 0.349 0.917 0.500 CB 1.326 25 residues pruned to eliminate duplicates Z: 15 9.232 1.881 0.527 0.311 0.857 0.500 CB 1.235 15 residues pruned to eliminate duplicates Z: 24 15.398 1.971 0.607 0.451 0.870 0.609 CB 1.225 24 residues pruned to eliminate duplicates Z: 17 12.385 1.880 0.617 0.221 0.938 0.375 CB 1.506 17 residues pruned to eliminate duplicates Z: 14 11.965 1.892 0.642 0.344 0.923 0.615 CB 1.371 14 residues pruned to eliminate duplicates Z: 16 12.868 1.941 0.742 0.327 0.867 0.600 CB 1.371 16 residues pruned to eliminate duplicates Z: 24 16.350 1.977 0.619 0.439 0.913 0.609 CB 1.242 24 residues pruned to eliminate duplicates Z: 16 11.054 1.938 0.551 0.300 0.867 0.667 CB 1.369 16 residues pruned to eliminate duplicates Z: 42 23.128 1.951 0.692 0.382 0.927 0.463 CB 1.338 42 residues pruned to eliminate duplicates Z: 15 9.305 1.948 0.527 0.323 0.786 0.643 CB 1.293 15 residues pruned to eliminate duplicates Z: 15 9.588 1.977 0.481 0.274 0.857 0.500 CB 1.320 15 residues pruned to eliminate duplicates Z: 14 10.707 1.836 0.549 0.455 0.846 0.462 CA 1.293 14 residues pruned to eliminate duplicates Z: 12 14.999 1.925 0.574 0.460 1.000 0.545 CB 1.555 12 residues pruned to eliminate duplicates Z: 10 18.712 2.056 0.728 0.528 1.000 0.667 CA 1.708 10 residues pruned to eliminate duplicates Z: 26 25.840 2.124 0.778 0.432 0.960 0.520 CB 1.530 26 residues pruned to eliminate duplicates Z: 12 9.063 1.892 0.393 0.377 0.818 0.455 CA 1.446 12 residues pruned to eliminate duplicates Z: 25 20.839 2.072 0.497 0.438 0.958 0.417 CA 1.526 25 residues pruned to eliminate duplicates Z: 26 19.735 2.138 0.626 0.390 0.880 0.400 CB 1.451 26 residues pruned to eliminate duplicates Z: 18 24.119 2.256 0.999 0.434 0.882 0.529 CB 1.573 18 residues pruned to eliminate duplicates Z: 26 21.938 2.104 0.757 0.438 0.880 0.480 CA 1.438 26 residues pruned to eliminate duplicates Z: 24 19.463 2.057 0.825 0.382 0.913 0.522 CB 1.342 24 residues pruned to eliminate duplicates Z: 21 15.291 2.068 0.871 0.334 0.750 0.350 CB 1.413 21 residues pruned to eliminate duplicates Z: 26 29.936 2.156 1.054 0.477 0.920 0.520 CB 1.505 26 residues pruned to eliminate duplicates Z: 22 17.859 2.139 0.980 0.372 0.810 0.476 CB 1.304 22 residues pruned to eliminate duplicates Z: 25 28.050 2.231 0.931 0.468 0.875 0.542 CB 1.569 25 residues pruned to eliminate duplicates Z: 20 20.788 2.154 1.054 0.449 0.789 0.579 CB 1.438 20 residues pruned to eliminate duplicates Z: 34 33.738 2.246 1.058 0.467 0.879 0.576 CB 1.496 34 residues pruned to eliminate duplicates Z: 100 49.288 2.181 0.902 0.493 0.879 0.596 CB 1.368 69 residues pruned to eliminate duplicates Z: 6 4.619 1.801 0.965 0.372 0.800 0.600 CA 0.837 6 residues pruned to eliminate duplicates Z: 66 43.155 2.259 0.894 0.482 0.908 0.585 CB 1.404 65 residues pruned to eliminate duplicates Z: 6 6.376 1.804 0.911 0.299 1.000 0.400 CA 1.035 6 residues pruned to eliminate duplicates Z: 13 21.266 2.168 1.071 0.473 1.000 0.583 CB 1.404 13 residues pruned to eliminate duplicates Z: 13 13.046 2.071 0.806 0.461 0.917 0.583 CB 1.143 13 residues pruned to eliminate duplicates Z: 12 17.552 2.204 0.868 0.371 0.909 0.727 CB 1.624 12 residues pruned to eliminate duplicates Z: 25 22.315 2.224 0.910 0.494 0.875 0.625 CB 1.233 25 residues pruned to eliminate duplicates Z: 68 44.646 2.288 0.839 0.482 0.896 0.463 CB 1.475 68 residues pruned to eliminate duplicates Z: 6 3.891 1.704 0.664 0.262 0.800 0.400 CA 1.007 6 residues pruned to eliminate duplicates Z: 40 31.062 2.160 1.021 0.476 0.897 0.513 CB 1.301 40 residues pruned to eliminate duplicates Z: 42 33.970 2.144 1.027 0.486 0.902 0.585 CB 1.372 41 residues pruned to eliminate duplicates Z: 6 2.319 1.318 1.036 0.273 0.800 0.400 CA 0.625 6 residues pruned to eliminate duplicates Z: 52 35.015 2.283 0.856 0.451 0.843 0.529 CB 1.443 52 residues pruned to eliminate duplicates Z: 16 11.085 2.206 0.464 0.363 0.733 0.333 CB 1.400 16 residues pruned to eliminate duplicates Z: 83 38.324 2.155 0.759 0.423 0.902 0.415 CB 1.340 83 residues pruned to eliminate duplicates Z: 83 52.498 2.271 1.040 0.492 0.902 0.561 CB 1.398 84 residues pruned to eliminate duplicates Z: 7 3.340 1.665 1.086 0.463 0.833 0.333 CB 0.490 7 residues pruned to eliminate duplicates Z: 65 30.401 2.143 0.767 0.451 0.844 0.453 CB 1.251 65 residues pruned to eliminate duplicates Z: 67 32.429 2.149 0.640 0.468 0.894 0.591 CB 1.309 67 residues pruned to eliminate duplicates Z: 64 30.978 2.189 0.778 0.441 0.810 0.476 CB 1.316 64 residues pruned to eliminate duplicates Z: 16 17.157 2.128 0.797 0.439 0.933 0.533 CB 1.321 16 residues pruned to eliminate duplicates Z: 35 30.773 2.260 0.851 0.435 0.882 0.529 CB 1.530 35 residues pruned to eliminate duplicates Z: 67 42.044 2.197 0.978 0.470 0.818 0.561 CB 1.501 66 residues pruned to eliminate duplicates Z: 6 6.808 1.924 0.672 0.368 1.000 0.800 CA 1.090 6 residues pruned to eliminate duplicates Z: 57 31.003 2.194 0.705 0.427 0.893 0.446 CB 1.338 57 residues pruned to eliminate duplicates Z: 87 45.018 2.250 0.890 0.433 0.884 0.593 CB 1.385 87 residues pruned to eliminate duplicates Z: 63 40.967 2.221 0.788 0.522 0.919 0.548 CB 1.394 63 residues pruned to eliminate duplicates Z: 65 34.987 2.202 0.744 0.491 0.859 0.516 CB 1.337 65 residues pruned to eliminate duplicates Z: 35 34.032 2.278 0.896 0.535 0.912 0.559 CB 1.432 35 residues pruned to eliminate duplicates Z: 47 42.453 2.332 0.882 0.485 0.957 0.630 CB 1.513 47 residues pruned to eliminate duplicates Z: 59 30.553 2.174 0.719 0.381 0.845 0.414 CB 1.442 59 residues pruned to eliminate duplicates Z: 31 29.586 2.312 0.896 0.477 0.867 0.467 CB 1.455 31 residues pruned to eliminate duplicates Z: 83 47.810 2.233 0.826 0.491 0.915 0.561 CB 1.429 83 residues pruned to eliminate duplicates Z: 47 31.750 2.242 0.847 0.462 0.891 0.543 CB 1.319 47 residues pruned to eliminate duplicates Z: 35 26.449 2.281 0.909 0.444 0.794 0.588 CB 1.390 35 residues pruned to eliminate duplicates Z: 67 41.938 2.255 0.887 0.480 0.879 0.561 CB 1.408 67 residues pruned to eliminate duplicates Z: 44 25.276 2.091 0.639 0.525 0.907 0.512 CB 1.209 44 residues pruned to eliminate duplicates Z: 59 35.947 2.215 0.754 0.482 0.897 0.500 CB 1.379 59 residues pruned to eliminate duplicates Z: 47 37.886 2.281 0.903 0.489 0.891 0.457 CB 1.459 47 residues pruned to eliminate duplicates Z: 48 37.646 2.292 0.836 0.470 0.957 0.511 CB 1.405 48 residues pruned to eliminate duplicates Z: 46 27.867 2.238 0.728 0.425 0.822 0.511 CB 1.412 46 residues pruned to eliminate duplicates Z: 44 33.533 2.230 0.924 0.486 0.860 0.581 CB 1.405 44 residues pruned to eliminate duplicates Z: 66 41.266 2.186 0.864 0.521 0.923 0.600 CB 1.333 66 residues pruned to eliminate duplicates Z: 69 41.485 2.221 0.876 0.470 0.897 0.544 CB 1.387 69 residues pruned to eliminate duplicates Z: 20 18.922 2.102 0.850 0.428 0.842 0.474 CB 1.429 20 residues pruned to eliminate duplicates Z: 30 22.092 2.069 0.815 0.481 0.897 0.448 CB 1.241 30 residues pruned to eliminate duplicates Z: 39 34.450 2.301 0.770 0.450 0.947 0.553 CB 1.525 39 residues pruned to eliminate duplicates Z: 34 30.693 2.241 0.898 0.496 0.909 0.394 CB 1.387 34 residues pruned to eliminate duplicates Z: 68 36.661 2.126 0.840 0.486 0.866 0.448 CB 1.342 68 residues pruned to eliminate duplicates Z: 26 16.155 2.001 0.869 0.392 0.720 0.440 CB 1.345 26 residues pruned to eliminate duplicates Z: 94 53.057 2.214 0.967 0.477 0.935 0.570 CB 1.382 94 residues pruned to eliminate duplicates Z: 44 25.462 2.135 0.657 0.478 0.884 0.558 CB 1.270 44 residues pruned to eliminate duplicates Z: 62 30.907 2.180 0.752 0.455 0.885 0.475 CB 1.226 62 residues pruned to eliminate duplicates Z: 99 46.224 2.198 0.848 0.493 0.867 0.582 CB 1.335 99 residues pruned to eliminate duplicates Z: 28 17.790 2.084 0.680 0.449 0.852 0.481 CB 1.209 28 residues pruned to eliminate duplicates Z: 41 22.559 2.009 0.711 0.541 0.900 0.550 CB 1.108 41 residues pruned to eliminate duplicates Z: 47 36.614 2.263 0.940 0.454 0.935 0.522 CB 1.378 47 residues pruned to eliminate duplicates Z: 67 30.642 2.195 0.835 0.414 0.818 0.439 CB 1.253 67 residues pruned to eliminate duplicates Z: 25 14.504 1.998 0.508 0.430 0.833 0.458 CB 1.268 25 residues pruned to eliminate duplicates Z: 61 31.068 2.142 0.850 0.440 0.883 0.533 CB 1.219 61 residues pruned to eliminate duplicates Z: 38 18.934 1.996 0.640 0.483 0.919 0.405 CB 1.052 38 residues pruned to eliminate duplicates Z: 12 7.388 1.878 0.685 0.313 0.727 0.182 CB 1.190 12 residues pruned to eliminate duplicates Z: 13 7.163 1.866 0.485 0.348 0.833 0.083 CB 1.055 13 residues pruned to eliminate duplicates Z: 28 20.397 2.122 0.728 0.427 0.926 0.370 CB 1.248 28 residues pruned to eliminate duplicates Z: 17 14.870 1.967 0.575 0.624 0.938 0.562 CB 1.139 17 residues pruned to eliminate duplicates Z: 15 8.195 1.804 0.504 0.542 0.714 0.357 CB 1.084 15 residues pruned to eliminate duplicates Z: 91 42.993 2.182 0.861 0.469 0.867 0.544 CB 1.330 91 residues pruned to eliminate duplicates Z: 18 12.866 1.879 0.388 0.691 0.882 0.706 CB 1.139 18 residues pruned to eliminate duplicates Z: 16 8.514 1.791 0.507 0.455 0.733 0.467 CB 1.162 16 residues pruned to eliminate duplicates Z: 43 20.820 2.023 0.608 0.525 0.905 0.476 CB 1.065 43 residues pruned to eliminate duplicates Z: 19 11.584 1.858 0.313 0.717 0.833 0.667 CB 1.104 19 residues pruned to eliminate duplicates Z: 20 14.128 1.859 0.726 0.609 0.895 0.737 CB 1.018 20 residues pruned to eliminate duplicates Z: 19 13.723 1.892 0.543 0.608 0.944 0.611 CB 1.058 19 residues pruned to eliminate duplicates Z: 19 11.968 1.863 0.583 0.670 0.944 0.667 CB 0.866 19 residues pruned to eliminate duplicates Z: 11 11.973 1.879 0.753 0.714 1.000 0.700 CB 0.947 11 residues pruned to eliminate duplicates Z: 12 9.175 1.672 0.653 0.728 1.000 0.818 CB 0.815 12 residues pruned to eliminate duplicates Z: 6 2.902 1.349 0.431 0.408 0.800 0.400 CB 0.926 6 residues pruned to eliminate duplicates Z: 11 11.850 1.887 0.803 0.562 0.900 0.500 CA 1.152 11 residues pruned to eliminate duplicates Z: 40 23.995 1.951 0.701 0.441 0.846 0.538 CB 1.455 183 residues pruned to eliminate duplicates Z: 12 11.460 1.857 0.792 0.583 0.818 0.545 CB 1.171 18 residues pruned to eliminate duplicates Z: 37 31.068 2.084 0.802 0.437 0.917 0.639 CB 1.605 37 residues pruned to eliminate duplicates Z: 27 19.041 1.947 0.724 0.386 0.846 0.462 CA 1.483 27 residues pruned to eliminate duplicates Z: 65 27.376 1.929 0.669 0.467 0.859 0.562 CB 1.280 65 residues pruned to eliminate duplicates Z: 69 35.247 2.059 0.824 0.425 0.868 0.574 CB 1.419 69 residues pruned to eliminate duplicates Z: 62 33.951 2.044 0.791 0.414 0.902 0.508 CB 1.442 62 residues pruned to eliminate duplicates Z: 36 15.565 1.904 0.678 0.266 0.829 0.400 CB 1.297 36 residues pruned to eliminate duplicates Z: 38 29.884 2.059 0.753 0.416 0.946 0.486 CB 1.572 38 residues pruned to eliminate duplicates Z: 43 22.754 1.941 0.668 0.367 0.881 0.452 CB 1.421 43 residues pruned to eliminate duplicates Z: 40 20.459 1.964 0.526 0.378 0.872 0.564 CB 1.428 40 residues pruned to eliminate duplicates Z: 93 36.421 2.043 0.677 0.431 0.880 0.533 CB 1.353 93 residues pruned to eliminate duplicates Z: 60 31.109 2.035 0.705 0.411 0.915 0.542 CB 1.399 60 residues pruned to eliminate duplicates Z: 35 22.342 1.944 0.733 0.433 0.882 0.588 CB 1.382 35 residues pruned to eliminate duplicates Z: 27 19.145 1.929 0.814 0.404 0.846 0.692 CB 1.403 27 residues pruned to eliminate duplicates Z: 23 20.551 2.026 0.865 0.404 0.864 0.682 CB 1.484 Z: 6 7.241 1.931 0.386 0.378 1.000 0.400 CA 1.378 6 residues pruned to eliminate duplicates Z: 62 29.039 2.006 0.739 0.411 0.836 0.541 CB 1.400 85 residues pruned to eliminate duplicates Z: 35 21.768 2.025 0.716 0.373 0.853 0.647 CB 1.443 35 residues pruned to eliminate duplicates Z: 39 33.345 2.040 0.850 0.477 0.974 0.579 CB 1.507 39 residues pruned to eliminate duplicates Z: 77 36.106 2.052 0.784 0.430 0.855 0.579 CB 1.422 77 residues pruned to eliminate duplicates Z: 115 39.673 2.019 0.678 0.462 0.877 0.491 CB 1.299 115 residues pruned to eliminate duplicates Z: 111 40.777 2.036 0.630 0.458 0.900 0.582 CB 1.359 111 residues pruned to eliminate duplicates Z: 62 30.255 2.031 0.684 0.411 0.869 0.574 CB 1.431 62 residues pruned to eliminate duplicates Z: 61 32.093 2.043 0.687 0.434 0.883 0.517 CB 1.458 61 residues pruned to eliminate duplicates Z: 14 19.222 2.109 0.663 0.551 0.846 0.615 CA 1.709 Z: 6 6.092 1.561 0.743 0.470 1.000 1.000 CA 1.032 6 residues pruned to eliminate duplicates Z: 39 26.603 2.032 0.640 0.442 0.921 0.737 CB 1.493 53 residues pruned to eliminate duplicates Z: 47 27.976 1.999 0.745 0.414 0.870 0.587 CB 1.487 47 residues pruned to eliminate duplicates Z: 30 25.893 2.051 0.833 0.458 0.931 0.586 CB 1.435 Z: 6 4.899 1.491 0.423 0.378 1.000 0.400 N 1.176 6 residues pruned to eliminate duplicates Z: 18 17.795 2.002 0.902 0.467 0.941 0.471 CB 1.244 18 residues pruned to eliminate duplicates Z: 61 31.618 1.984 0.842 0.449 0.900 0.583 CB 1.308 91 residues pruned to eliminate duplicates Z: 28 18.586 1.941 0.870 0.441 0.926 0.556 CB 1.131 Z: 8 4.040 1.308 0.416 0.459 0.857 0.429 C 1.003 8 residues pruned to eliminate duplicates Z: 7 4.183 1.446 0.639 0.365 0.667 0.333 CB 1.250 7 residues pruned to eliminate duplicates Z: 74 28.906 2.005 0.589 0.452 0.890 0.562 CB 1.252 21 residues pruned to eliminate duplicates Z: 6 4.070 1.191 1.006 0.435 1.000 0.800 N 0.815 6 residues pruned to eliminate duplicates Z: 67 33.873 2.031 0.794 0.435 0.909 0.606 CB 1.347 148 residues pruned to eliminate duplicates Z: 52 23.476 2.029 0.678 0.433 0.824 0.529 CB 1.257 Z: 6 3.244 1.503 0.585 0.423 0.800 0.400 CA 0.824 6 residues pruned to eliminate duplicates Z: 31 19.768 2.076 0.625 0.458 0.833 0.533 CB 1.340 31 residues pruned to eliminate duplicates Z: 42 25.687 2.036 0.669 0.467 0.902 0.439 CB 1.353 26 residues pruned to eliminate duplicates Z: 6 5.912 1.657 0.468 0.592 1.000 0.600 CA 0.996 6 residues pruned to eliminate duplicates Z: 21 17.337 1.971 0.653 0.534 0.900 0.450 CB 1.278 21 residues pruned to eliminate duplicates Z: 29 20.616 2.059 0.622 0.508 0.821 0.571 CB 1.409 29 residues pruned to eliminate duplicates Z: 45 27.924 1.965 0.852 0.491 0.932 0.591 CB 1.253 36 residues pruned to eliminate duplicates Z: 6 3.746 1.429 0.472 0.347 1.000 0.400 CB 0.941 6 residues pruned to eliminate duplicates Z: 32 18.931 1.971 0.542 0.483 0.903 0.484 CB 1.260 32 residues pruned to eliminate duplicates Z: 12 14.588 2.059 0.873 0.439 1.000 0.455 CB 1.214 12 residues pruned to eliminate duplicates Z: 55 23.595 1.947 0.550 0.503 0.907 0.500 CB 1.169 55 residues pruned to eliminate duplicates Z: 30 18.628 1.892 0.872 0.487 0.862 0.448 CB 1.148 30 residues pruned to eliminate duplicates Z: 11 8.583 1.938 0.381 0.537 0.900 0.500 CB 1.086 11 residues pruned to eliminate duplicates Z: 53 26.790 1.971 0.531 0.512 0.942 0.500 CB 1.291 53 residues pruned to eliminate duplicates Z: 31 16.674 1.949 0.445 0.436 0.933 0.467 CB 1.237 31 residues pruned to eliminate duplicates Z: 33 17.703 1.942 0.503 0.482 0.938 0.438 CB 1.165 33 residues pruned to eliminate duplicates Z: 32 19.726 2.006 0.594 0.479 0.903 0.613 CB 1.253 32 residues pruned to eliminate duplicates Z: 39 25.130 2.061 0.598 0.519 0.895 0.526 CB 1.357 39 residues pruned to eliminate duplicates Z: 21 17.323 1.971 0.668 0.486 0.900 0.500 CB 1.327 Z: 6 4.087 1.648 0.161 0.453 1.000 0.400 CA 1.003 6 residues pruned to eliminate duplicates Z: 23 12.456 1.930 0.414 0.443 0.909 0.545 CB 1.136 23 residues pruned to eliminate duplicates Z: 46 23.627 1.999 0.626 0.472 0.867 0.467 CB 1.287 67 residues pruned to eliminate duplicates Z: 22 11.834 1.945 0.497 0.419 0.857 0.524 CB 1.125 Z: 7 5.831 1.721 0.614 0.537 0.833 0.500 CA 0.992 7 residues pruned to eliminate duplicates Z: 23 12.700 1.896 0.591 0.463 0.818 0.636 CB 1.139 29 residues pruned to eliminate duplicates Z: 6 4.155 1.344 0.807 0.728 0.800 0.200 CA 0.779 6 residues pruned to eliminate duplicates Z: 49 21.152 1.930 0.615 0.453 0.875 0.542 CB 1.174 71 residues pruned to eliminate duplicates Z: 40 26.194 2.017 0.813 0.515 0.897 0.615 CB 1.259 40 residues pruned to eliminate duplicates Z: 22 15.887 1.901 0.601 0.500 0.952 0.714 CB 1.196 Z: 8 4.159 1.476 0.246 0.504 0.857 0.571 CB 0.994 Z: 9 5.810 1.594 0.332 0.829 1.000 0.625 CB 0.728 6 residues pruned to eliminate duplicates Z: 6 4.768 1.608 0.186 0.693 0.800 0.400 CB 1.172 6 residues pruned to eliminate duplicates Z: 10 4.820 1.658 0.455 0.559 0.778 0.333 CB 0.808 10 residues pruned to eliminate duplicates Z: 6 6.610 1.739 0.575 0.758 1.000 0.400 CB 0.858 7 residues pruned to eliminate duplicates Z: 6 7.377 1.828 0.495 0.855 1.000 0.800 CB 0.891 6 residues pruned to eliminate duplicates Z: 12 12.818 1.893 0.827 0.502 0.818 0.455 CB 1.363 11 residues pruned to eliminate duplicates Z: 6 3.573 1.407 0.420 0.348 1.000 0.400 CB 0.943 6 residues pruned to eliminate duplicates Z: 7 6.758 1.741 0.429 0.553 1.000 0.667 CA 1.053 7 residues pruned to eliminate duplicates Z: 11 13.873 1.978 1.032 0.628 0.800 0.700 CB 1.210 11 residues pruned to eliminate duplicates Z: 56 29.850 2.008 0.853 0.400 0.909 0.527 CB 1.323 56 residues pruned to eliminate duplicates Z: 6 11.843 1.909 0.744 0.793 1.000 0.600 CA 1.231 6 residues pruned to eliminate duplicates Z: 35 20.359 1.991 0.736 0.375 0.853 0.559 CB 1.353 35 residues pruned to eliminate duplicates Z: 13 9.106 1.879 0.616 0.452 0.750 0.583 CB 1.212 13 residues pruned to eliminate duplicates Z: 44 21.493 2.001 0.616 0.386 0.860 0.535 CB 1.330 44 residues pruned to eliminate duplicates Z: 59 28.279 2.047 0.726 0.370 0.862 0.448 CB 1.401 59 residues pruned to eliminate duplicates Z: 29 17.239 2.009 0.552 0.326 0.929 0.500 CB 1.363 29 residues pruned to eliminate duplicates Z: 25 18.217 2.048 0.908 0.302 0.917 0.500 CB 1.295 25 residues pruned to eliminate duplicates Z: 21 14.686 1.999 0.513 0.479 0.900 0.600 CB 1.231 21 residues pruned to eliminate duplicates Z: 6 5.583 1.698 0.407 0.260 1.000 0.600 N 1.375 6 residues pruned to eliminate duplicates Z: 18 12.210 2.011 0.764 0.299 0.824 0.647 CB 1.268 18 residues pruned to eliminate duplicates Z: 23 12.794 1.932 0.719 0.298 0.864 0.545 CB 1.192 23 residues pruned to eliminate duplicates Z: 30 12.718 1.869 0.472 0.356 0.828 0.586 CB 1.212 26 residues pruned to eliminate duplicates Z: 7 5.175 1.599 0.293 0.368 1.000 0.333 N 1.178 7 residues pruned to eliminate duplicates Z: 35 23.090 2.049 0.718 0.399 0.912 0.588 CB 1.373 35 residues pruned to eliminate duplicates Z: 27 21.868 2.097 0.740 0.384 0.962 0.731 CB 1.382 27 residues pruned to eliminate duplicates Z: 37 23.925 2.021 0.676 0.428 0.944 0.667 CB 1.342 37 residues pruned to eliminate duplicates Z: 26 18.430 1.967 0.710 0.367 0.920 0.520 CB 1.373 26 residues pruned to eliminate duplicates Z: 25 17.733 2.045 0.533 0.362 0.958 0.667 CB 1.398 25 residues pruned to eliminate duplicates Z: 59 35.048 2.110 0.770 0.440 0.897 0.552 CB 1.463 63 residues pruned to eliminate duplicates Z: 6 3.742 1.529 0.708 0.429 0.800 0.600 C 0.862 6 residues pruned to eliminate duplicates Z: 9 10.810 1.908 0.717 0.463 0.750 0.500 CA 1.615 9 residues pruned to eliminate duplicates Z: 20 23.790 2.186 1.005 0.442 0.842 0.421 CB 1.569 20 residues pruned to eliminate duplicates Z: 48 30.598 2.116 0.736 0.445 0.915 0.617 CB 1.405 48 residues pruned to eliminate duplicates Z: 34 27.649 2.165 0.799 0.392 0.909 0.697 CB 1.524 34 residues pruned to eliminate duplicates Z: 21 16.729 2.118 0.804 0.413 0.800 0.600 CB 1.341 21 residues pruned to eliminate duplicates Z: 37 30.258 2.194 0.933 0.442 0.889 0.639 CB 1.421 37 residues pruned to eliminate duplicates Z: 17 14.284 2.109 0.958 0.374 0.688 0.438 CB 1.440 17 residues pruned to eliminate duplicates Z: 28 28.636 2.049 1.052 0.452 0.963 0.630 CB 1.430 28 residues pruned to eliminate duplicates Z: 55 28.838 2.064 0.794 0.389 0.907 0.537 CB 1.314 55 residues pruned to eliminate duplicates Z: 50 31.587 2.110 0.809 0.441 0.918 0.571 CB 1.368 50 residues pruned to eliminate duplicates Z: 66 33.945 2.127 0.849 0.407 0.877 0.585 CB 1.346 66 residues pruned to eliminate duplicates Z: 28 26.320 2.113 0.940 0.437 0.889 0.519 CB 1.483 28 residues pruned to eliminate duplicates Z: 30 22.244 2.108 0.918 0.366 0.862 0.517 CB 1.368 30 residues pruned to eliminate duplicates Z: 32 16.654 2.038 0.828 0.313 0.839 0.452 CB 1.177 32 residues pruned to eliminate duplicates Z: 39 27.656 2.103 0.776 0.421 0.947 0.658 CB 1.377 39 residues pruned to eliminate duplicates Z: 51 31.531 2.213 0.769 0.454 0.860 0.540 CB 1.388 51 residues pruned to eliminate duplicates Z: 30 20.440 2.160 0.674 0.378 0.793 0.517 CB 1.507 30 residues pruned to eliminate duplicates Z: 44 29.450 2.176 0.940 0.403 0.837 0.465 CB 1.408 44 residues pruned to eliminate duplicates Z: 20 14.651 2.141 0.736 0.371 0.789 0.579 CB 1.314 20 residues pruned to eliminate duplicates Z: 14 16.962 2.160 0.797 0.479 0.923 0.538 CB 1.341 14 residues pruned to eliminate duplicates Z: 29 21.206 2.310 0.609 0.396 0.786 0.393 CB 1.532 29 residues pruned to eliminate duplicates Z: 18 11.332 2.043 0.504 0.338 0.765 0.529 CB 1.395 18 residues pruned to eliminate duplicates Z: 63 32.337 2.173 0.758 0.501 0.871 0.516 CB 1.233 63 residues pruned to eliminate duplicates Z: 7 7.529 1.526 1.212 0.542 0.833 0.500 CA 1.049 7 residues pruned to eliminate duplicates Z: 65 40.337 2.188 0.870 0.458 0.891 0.500 CB 1.444 65 residues pruned to eliminate duplicates Z: 34 19.130 2.245 0.658 0.390 0.758 0.424 CB 1.327 34 residues pruned to eliminate duplicates Z: 104 41.997 2.152 0.820 0.424 0.883 0.524 CB 1.294 104 residues pruned to eliminate duplicates Z: 48 30.015 2.245 0.673 0.414 0.872 0.404 CB 1.461 48 residues pruned to eliminate duplicates Z: 30 18.978 2.140 0.848 0.354 0.759 0.483 CB 1.375 30 residues pruned to eliminate duplicates Z: 46 33.577 2.222 0.894 0.445 0.844 0.467 CB 1.491 46 residues pruned to eliminate duplicates Z: 19 25.976 2.225 0.936 0.508 0.889 0.556 CB 1.586 19 residues pruned to eliminate duplicates Z: 35 31.839 2.221 0.810 0.569 0.912 0.588 CB 1.394 35 residues pruned to eliminate duplicates Z: 40 28.504 2.288 0.690 0.463 0.846 0.564 CB 1.448 40 residues pruned to eliminate duplicates Z: 17 21.485 2.146 0.962 0.508 0.750 0.562 CA 1.688 17 residues pruned to eliminate duplicates Z: 46 33.096 2.278 0.848 0.476 0.844 0.533 CB 1.422 46 residues pruned to eliminate duplicates Z: 29 18.856 2.140 0.737 0.385 0.821 0.500 CB 1.318 29 residues pruned to eliminate duplicates Z: 65 25.223 2.066 0.653 0.445 0.797 0.500 CB 1.226 65 residues pruned to eliminate duplicates Z: 47 35.857 2.279 0.843 0.480 0.870 0.522 CB 1.477 47 residues pruned to eliminate duplicates Z: 43 30.150 2.162 0.883 0.493 0.857 0.452 CB 1.343 43 residues pruned to eliminate duplicates Z: 29 22.838 2.138 0.873 0.433 0.857 0.464 CB 1.348 29 residues pruned to eliminate duplicates Z: 24 22.927 2.136 0.972 0.534 0.957 0.522 CB 1.148 24 residues pruned to eliminate duplicates Z: 53 18.278 2.019 0.640 0.350 0.731 0.462 CB 1.232 53 residues pruned to eliminate duplicates Z: 48 40.146 2.249 1.075 0.486 0.894 0.532 CB 1.425 48 residues pruned to eliminate duplicates Z: 46 29.831 2.201 0.922 0.461 0.889 0.511 CB 1.231 46 residues pruned to eliminate duplicates Z: 25 23.381 2.176 0.747 0.467 0.917 0.542 CB 1.417 25 residues pruned to eliminate duplicates Z: 28 18.333 2.081 0.688 0.401 0.741 0.333 CB 1.505 28 residues pruned to eliminate duplicates Z: 34 38.725 2.264 1.053 0.536 0.939 0.394 CB 1.490 34 residues pruned to eliminate duplicates Z: 39 33.342 2.234 0.954 0.534 0.895 0.579 CB 1.339 39 residues pruned to eliminate duplicates Z: 26 21.109 2.111 0.855 0.377 0.800 0.400 CB 1.536 26 residues pruned to eliminate duplicates Z: 44 31.382 2.187 0.762 0.446 0.930 0.488 CB 1.412 44 residues pruned to eliminate duplicates Z: 37 23.879 1.993 0.869 0.403 0.861 0.528 CB 1.374 37 residues pruned to eliminate duplicates Z: 72 32.191 2.097 0.762 0.494 0.859 0.535 CB 1.211 72 residues pruned to eliminate duplicates Z: 19 21.107 2.168 0.995 0.416 0.944 0.333 CB 1.329 19 residues pruned to eliminate duplicates Z: 28 15.925 2.016 0.894 0.325 0.778 0.370 CB 1.251 28 residues pruned to eliminate duplicates Z: 59 30.641 2.083 0.890 0.410 0.845 0.414 CB 1.328 59 residues pruned to eliminate duplicates Z: 35 27.956 2.207 0.897 0.468 0.853 0.559 CB 1.387 35 residues pruned to eliminate duplicates Z: 25 22.297 1.993 0.890 0.397 0.917 0.458 CB 1.470 25 residues pruned to eliminate duplicates Z: 62 31.230 2.138 0.826 0.433 0.836 0.475 CB 1.313 62 residues pruned to eliminate duplicates Z: 60 38.045 2.169 0.975 0.443 0.915 0.492 CB 1.340 60 residues pruned to eliminate duplicates Z: 10 13.976 2.029 1.060 0.423 0.889 0.667 CB 1.359 10 residues pruned to eliminate duplicates Z: 27 24.760 2.156 1.103 0.430 0.885 0.615 CB 1.301 27 residues pruned to eliminate duplicates Z: 11 15.484 2.033 1.059 0.414 0.900 0.600 CB 1.421 11 residues pruned to eliminate duplicates Z: 32 33.828 2.160 1.180 0.497 0.903 0.645 CB 1.432 32 residues pruned to eliminate duplicates Z: 10 13.643 2.101 0.968 0.457 0.889 0.556 CB 1.293 10 residues pruned to eliminate duplicates Z: 91 40.741 2.164 0.773 0.436 0.867 0.511 CB 1.380 91 residues pruned to eliminate duplicates Z: 43 25.307 2.220 0.716 0.437 0.786 0.500 CB 1.393 43 residues pruned to eliminate duplicates Z: 38 30.283 2.256 0.904 0.446 0.865 0.649 CB 1.416 38 residues pruned to eliminate duplicates Z: 19 16.406 2.135 0.738 0.425 0.833 0.500 CB 1.352 19 residues pruned to eliminate duplicates Z: 17 17.182 2.074 0.933 0.499 0.875 0.625 CB 1.227 17 residues pruned to eliminate duplicates Z: 52 30.519 2.213 0.796 0.424 0.824 0.569 CB 1.413 52 residues pruned to eliminate duplicates Z: 78 42.002 2.188 0.858 0.444 0.883 0.545 CB 1.412 78 residues pruned to eliminate duplicates Z: 19 12.704 1.839 0.724 0.643 0.889 0.556 CB 0.930 19 residues pruned to eliminate duplicates Z: 13 9.377 1.776 0.867 0.607 0.750 0.417 CB 0.983 13 residues pruned to eliminate duplicates Z: 95 45.842 2.169 0.934 0.443 0.883 0.415 CB 1.354 95 residues pruned to eliminate duplicates Z: 17 14.033 1.901 0.642 0.710 0.875 0.688 CB 1.062 17 residues pruned to eliminate duplicates Z: 62 39.116 2.120 0.916 0.535 0.951 0.525 CB 1.253 62 residues pruned to eliminate duplicates Z: 16 13.212 1.790 0.468 0.630 0.933 0.800 CB 1.231 16 residues pruned to eliminate duplicates Z: 22 15.034 1.962 0.709 0.530 0.810 0.667 CB 1.173 22 residues pruned to eliminate duplicates Z: 12 9.447 1.741 0.338 0.667 0.909 0.636 CB 1.153 12 residues pruned to eliminate duplicates Z: 11 11.797 1.779 0.623 0.756 1.000 0.800 CB 1.029 11 residues pruned to eliminate duplicates Z: 11 9.265 1.783 0.448 0.657 0.900 0.500 CB 1.089 11 residues pruned to eliminate duplicates Z: 13 8.142 1.648 0.744 0.545 0.833 0.667 CB 0.939 13 residues pruned to eliminate duplicates Z: 18 14.691 1.907 0.697 0.734 0.941 0.647 CB 0.948 18 residues pruned to eliminate duplicates Z: 8 14.782 1.916 1.046 0.874 1.000 0.714 CB 1.037 8 residues pruned to eliminate duplicates Z: 7 11.761 1.952 1.189 0.868 1.000 0.333 CB 0.821 7 residues pruned to eliminate duplicates Z: 14 15.265 1.889 0.767 0.629 0.846 0.615 CB 1.327 13 residues pruned to eliminate duplicates Z: 6 2.472 1.552 0.537 0.227 0.800 0.200 CA 0.797 6 residues pruned to eliminate duplicates Z: 18 9.743 1.772 0.525 0.437 0.765 0.353 CB 1.221 14 residues pruned to eliminate duplicates Z: 8 7.142 1.587 0.388 0.594 1.000 0.571 CB 1.121 8 residues pruned to eliminate duplicates Z: 39 24.213 1.992 0.604 0.447 0.921 0.553 CB 1.409 39 residues pruned to eliminate duplicates Z: 13 9.709 1.750 0.481 0.470 0.917 0.250 CB 1.216 16 residues pruned to eliminate duplicates Z: 6 5.315 1.684 0.278 0.695 1.000 0.400 CA 0.924 6 residues pruned to eliminate duplicates Z: 25 16.238 1.881 0.661 0.402 0.875 0.458 CB 1.344 25 residues pruned to eliminate duplicates Z: 9 5.617 1.489 0.675 0.462 1.000 0.250 CA 0.828 9 residues pruned to eliminate duplicates Z: 38 26.694 2.013 0.824 0.407 0.892 0.649 CB 1.477 38 residues pruned to eliminate duplicates Z: 70 32.481 1.996 0.738 0.408 0.870 0.536 CB 1.427 67 residues pruned to eliminate duplicates Z: 6 2.824 1.465 0.585 0.457 1.000 0.600 CB 0.568 Z: 6 5.479 1.493 0.643 0.429 1.000 0.800 N 1.075 12 residues pruned to eliminate duplicates Z: 28 19.341 1.983 0.679 0.375 0.852 0.593 CB 1.500 28 residues pruned to eliminate duplicates Z: 41 23.399 1.937 0.613 0.399 0.925 0.600 CB 1.424 41 residues pruned to eliminate duplicates Z: 36 21.091 2.009 0.558 0.380 0.914 0.600 CB 1.415 36 residues pruned to eliminate duplicates Z: 61 31.643 1.997 0.849 0.410 0.883 0.550 CB 1.376 61 residues pruned to eliminate duplicates Z: 94 39.633 1.998 0.802 0.480 0.914 0.591 CB 1.274 77 residues pruned to eliminate duplicates 6 1.842 1.348 0.465 0.563 0.800 0.400 CB 0.490 ? Z: 7 9.298 1.967 0.864 0.490 1.000 0.333 CB 1.046 7 residues pruned to eliminate duplicates Z: 39 21.107 1.943 0.561 0.418 0.868 0.500 CB 1.417 39 residues pruned to eliminate duplicates Z: 38 24.182 2.020 0.594 0.441 0.892 0.703 CB 1.471 40 residues pruned to eliminate duplicates Z: 6 6.960 1.563 1.290 0.341 0.800 0.600 O 1.291 6 residues pruned to eliminate duplicates Z: 20 17.580 1.942 0.651 0.409 0.947 0.526 CB 1.461 20 residues pruned to eliminate duplicates Z: 38 25.475 2.015 0.780 0.444 0.892 0.568 CB 1.387 38 residues pruned to eliminate duplicates Z: 6 6.316 1.482 1.135 0.488 0.800 0.800 CA 1.130 6 residues pruned to eliminate duplicates Z: 41 24.063 1.950 0.632 0.417 0.925 0.625 CB 1.409 40 residues pruned to eliminate duplicates 6 1.817 1.259 0.629 0.495 0.800 0.800 CA 0.498 ? Z: 6 3.959 1.678 0.753 0.268 1.000 0.200 CB 0.783 6 residues pruned to eliminate duplicates Z: 62 28.178 1.936 0.631 0.411 0.918 0.508 CB 1.367 61 residues pruned to eliminate duplicates Z: 8 4.938 1.247 0.888 0.477 0.857 0.286 CA 0.946 8 residues pruned to eliminate duplicates Z: 43 30.703 1.998 0.870 0.412 0.952 0.595 CB 1.459 43 residues pruned to eliminate duplicates Z: 45 22.932 2.058 0.695 0.421 0.818 0.591 CB 1.315 45 residues pruned to eliminate duplicates Z: 17 20.965 2.093 1.067 0.437 0.938 0.562 CB 1.380 17 residues pruned to eliminate duplicates Z: 64 30.003 1.985 0.747 0.444 0.873 0.603 CB 1.323 64 residues pruned to eliminate duplicates Z: 82 34.189 2.036 0.684 0.452 0.889 0.494 CB 1.309 82 residues pruned to eliminate duplicates Z: 69 31.766 1.943 0.834 0.441 0.838 0.544 CB 1.371 69 residues pruned to eliminate duplicates Z: 58 29.672 2.039 0.755 0.482 0.860 0.544 CB 1.301 58 residues pruned to eliminate duplicates Z: 20 13.256 1.869 0.788 0.377 0.895 0.579 CB 1.159 20 residues pruned to eliminate duplicates Z: 18 23.059 2.087 0.874 0.484 1.000 0.588 CB 1.453 18 residues pruned to eliminate duplicates Z: 59 30.782 2.015 0.796 0.419 0.845 0.552 CB 1.438 59 residues pruned to eliminate duplicates Z: 41 19.923 1.948 0.634 0.431 0.875 0.525 CB 1.214 41 residues pruned to eliminate duplicates Z: 76 30.929 1.981 0.696 0.428 0.867 0.600 CB 1.322 76 residues pruned to eliminate duplicates Z: 25 20.461 1.973 0.928 0.468 0.875 0.625 CB 1.297 25 residues pruned to eliminate duplicates Z: 24 15.872 2.012 0.723 0.417 0.783 0.478 CB 1.331 24 residues pruned to eliminate duplicates Z: 37 15.488 1.944 0.480 0.452 0.806 0.500 CB 1.170 37 residues pruned to eliminate duplicates Z: 75 33.681 2.006 0.767 0.430 0.865 0.635 CB 1.375 79 residues pruned to eliminate duplicates Z: 6 3.524 1.666 0.299 0.328 0.800 0.400 CA 1.100 6 residues pruned to eliminate duplicates Z: 15 14.293 1.879 0.415 0.609 0.929 0.643 CA 1.395 15 residues pruned to eliminate duplicates Z: 26 15.416 2.076 0.456 0.434 0.800 0.480 CB 1.365 26 residues pruned to eliminate duplicates Z: 15 15.490 1.862 0.698 0.475 1.000 0.714 CA 1.343 15 residues pruned to eliminate duplicates Z: 30 19.196 2.066 0.602 0.437 0.931 0.483 CB 1.235 30 residues pruned to eliminate duplicates Z: 17 9.075 1.774 0.569 0.459 0.812 0.688 CB 1.047 17 residues pruned to eliminate duplicates Z: 32 20.455 2.043 0.656 0.538 0.903 0.613 CB 1.158 32 residues pruned to eliminate duplicates Z: 30 18.163 2.040 0.537 0.473 0.931 0.517 CB 1.187 30 residues pruned to eliminate duplicates Z: 52 28.835 2.008 0.778 0.514 0.922 0.529 CB 1.209 52 residues pruned to eliminate duplicates Z: 30 22.244 2.047 0.680 0.538 0.931 0.655 CB 1.244 30 residues pruned to eliminate duplicates Z: 36 15.614 2.006 0.508 0.420 0.800 0.457 CB 1.185 36 residues pruned to eliminate duplicates Z: 33 18.926 2.024 0.558 0.475 0.875 0.625 CB 1.244 33 residues pruned to eliminate duplicates Z: 33 23.940 2.048 0.783 0.528 0.875 0.562 CB 1.288 33 residues pruned to eliminate duplicates Z: 6 4.233 1.516 0.526 0.310 1.000 0.400 CA 1.011 6 residues pruned to eliminate duplicates Z: 16 15.214 2.091 0.451 0.553 0.933 0.467 CB 1.317 16 residues pruned to eliminate duplicates Z: 6 3.012 1.364 0.232 0.441 1.000 0.800 N 0.852 3 residues pruned to eliminate duplicates Z: 6 3.926 1.408 0.506 0.402 0.800 0.600 N 1.148 6 residues pruned to eliminate duplicates Z: 14 7.328 1.873 0.471 0.408 0.846 0.538 CB 0.961 14 residues pruned to eliminate duplicates Z: 18 10.359 1.858 0.591 0.446 0.824 0.471 CB 1.091 18 residues pruned to eliminate duplicates Z: 22 10.959 1.856 0.504 0.427 0.810 0.524 CB 1.142 22 residues pruned to eliminate duplicates Z: 28 13.257 1.822 0.440 0.585 0.889 0.556 CB 1.008 28 residues pruned to eliminate duplicates Z: 62 30.954 1.978 0.712 0.486 0.869 0.590 CB 1.366 60 residues pruned to eliminate duplicates Z: 6 2.412 1.444 0.297 0.372 0.800 0.200 CA 0.826 6 residues pruned to eliminate duplicates Z: 39 18.533 2.009 0.479 0.478 0.868 0.447 CB 1.191 42 residues pruned to eliminate duplicates Z: 6 5.433 1.692 0.220 0.495 1.000 0.400 CA 1.182 6 residues pruned to eliminate duplicates Z: 23 11.039 1.912 0.436 0.410 0.864 0.500 CB 1.090 23 residues pruned to eliminate duplicates Z: 60 26.890 1.968 0.694 0.473 0.864 0.525 CB 1.248 60 residues pruned to eliminate duplicates Z: 23 15.188 1.892 0.584 0.468 0.955 0.500 CB 1.169 23 residues pruned to eliminate duplicates Z: 28 15.442 1.872 0.637 0.513 0.963 0.519 CB 0.994 28 residues pruned to eliminate duplicates Z: 6 4.393 1.829 0.201 0.484 0.800 0.600 CA 1.136 6 residues pruned to eliminate duplicates Z: 7 5.721 1.732 0.279 0.566 0.833 0.500 CB 1.188 7 residues pruned to eliminate duplicates Z: 7 4.444 1.803 0.474 0.425 0.667 0.500 CA 1.107 7 residues pruned to eliminate duplicates Z: 29 13.118 1.825 0.542 0.525 0.786 0.607 CB 1.094 29 residues pruned to eliminate duplicates Z: 11 5.173 1.774 0.475 0.455 0.600 0.300 CA 1.091 11 residues pruned to eliminate duplicates Z: 14 5.388 1.738 0.329 0.427 0.615 0.538 CB 1.134 14 residues pruned to eliminate duplicates Z: 9 5.240 1.797 0.114 0.740 0.875 0.625 CB 0.852 9 residues pruned to eliminate duplicates Z: 17 8.277 1.799 0.384 0.685 0.750 0.562 CB 0.935 17 residues pruned to eliminate duplicates Z: 10 7.282 1.822 0.387 0.678 0.778 0.778 CB 1.048 10 residues pruned to eliminate duplicates Z: 13 9.041 1.605 0.454 0.791 0.917 0.833 CB 0.945 13 residues pruned to eliminate duplicates Z: 7 8.051 1.784 0.608 0.849 1.000 0.833 CB 0.849 7 residues pruned to eliminate duplicates Z: 12 7.495 1.702 0.506 0.639 0.818 0.455 CB 0.946 12 residues pruned to eliminate duplicates Z: 17 10.578 1.819 0.514 0.715 0.812 0.625 CB 0.973 17 residues pruned to eliminate duplicates Z: 11 10.085 1.835 0.606 0.763 1.000 0.600 CB 0.857 11 residues pruned to eliminate duplicates 471 residues left after pruning, divided into chains as follows: A: 27 B: 63 C: 16 D: 22 E: 10 F: 48 G: 10 H: 126 I: 96 J: 29 K: 24 CC for partial structure against native data = 39.64 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.385, Connect. = 0.683 for dens.mod. cycle 1 = 0.300, Contrast = 0.445, Connect. = 0.712 for dens.mod. cycle 2 = 0.300, Contrast = 0.532, Connect. = 0.746 for dens.mod. cycle 3 = 0.300, Contrast = 0.541, Connect. = 0.749 for dens.mod. cycle 4 = 0.300, Contrast = 0.550, Connect. = 0.752 for dens.mod. cycle 5 = 0.300, Contrast = 0.554, Connect. = 0.754 for dens.mod. cycle 6 = 0.300, Contrast = 0.559, Connect. = 0.756 for dens.mod. cycle 7 = 0.300, Contrast = 0.561, Connect. = 0.757 for dens.mod. cycle 8 = 0.300, Contrast = 0.562, Connect. = 0.758 for dens.mod. cycle 9 = 0.300, Contrast = 0.563, Connect. = 0.759 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2921 peaks > 0.5 sigma used to seed fragment search Space for about 617 unique residues taking solvent into account 581 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 21.849 2.185 1.036 0.472 0.765 0.412 CB 1.602 B: 82 33.310 2.034 0.680 0.442 0.852 0.605 CB 1.350 C: 60 32.417 2.032 0.662 0.394 0.932 0.559 CB 1.500 60 residues pruned to eliminate duplicates D: 43 29.847 2.211 0.653 0.506 0.833 0.500 CB 1.503 E: 53 34.908 2.259 0.844 0.438 0.865 0.538 CB 1.432 18 residues pruned to eliminate duplicates F: 34 24.223 2.014 0.858 0.426 0.909 0.667 CB 1.338 G: 40 33.591 2.301 0.777 0.470 0.872 0.513 CB 1.556 41 residues pruned to eliminate duplicates H: 13 9.685 1.870 0.841 0.569 0.750 0.417 CB 1.012 I: 12 20.115 2.074 0.792 0.559 0.909 0.545 CA 1.694 12 residues pruned to eliminate duplicates J: 28 25.521 2.161 0.782 0.481 0.889 0.519 CB 1.462 13 residues pruned to eliminate duplicates K: 42 36.564 2.249 0.808 0.509 0.951 0.659 CB 1.463 27 residues pruned to eliminate duplicates L: 68 35.733 2.212 0.721 0.460 0.881 0.373 CB 1.356 52 residues pruned to eliminate duplicates M: 51 30.657 2.155 0.862 0.423 0.860 0.480 CB 1.361 32 residues pruned to eliminate duplicates N: 99 40.066 2.147 0.664 0.490 0.847 0.531 CB 1.351 92 residues pruned to eliminate duplicates O: 48 36.564 2.264 0.792 0.481 0.915 0.574 CB 1.464 48 residues pruned to eliminate duplicates P: 26 26.733 2.100 0.965 0.466 0.880 0.520 CB 1.524 26 residues pruned to eliminate duplicates Q: 30 19.034 2.065 0.495 0.483 0.862 0.448 CB 1.351 R: 16 26.541 2.283 0.919 0.564 0.933 0.600 CB 1.575 16 residues pruned to eliminate duplicates S: 34 26.799 2.067 0.835 0.438 0.879 0.545 CB 1.492 34 residues pruned to eliminate duplicates T: 40 26.928 2.158 0.776 0.455 0.923 0.538 CB 1.277 37 residues pruned to eliminate duplicates U: 12 22.116 2.065 1.295 0.515 1.000 0.636 CB 1.386 12 residues pruned to eliminate duplicates V: 24 29.767 2.200 0.915 0.475 0.913 0.565 CB 1.655 24 residues pruned to eliminate duplicates W: 24 17.718 1.999 0.789 0.416 0.913 0.565 CB 1.234 24 residues pruned to eliminate duplicates X: 18 16.471 2.133 0.510 0.393 0.941 0.588 CB 1.476 18 residues pruned to eliminate duplicates Y: 7 4.441 1.550 0.394 0.374 0.833 0.333 CA 1.152 5 residues pruned to eliminate duplicates Z: 65 36.715 2.167 0.782 0.489 0.906 0.500 CB 1.326 65 residues pruned to eliminate duplicates Z: 49 35.163 2.190 0.841 0.490 0.896 0.479 CB 1.419 49 residues pruned to eliminate duplicates Z: 33 16.010 2.003 0.437 0.383 0.781 0.406 CB 1.425 33 residues pruned to eliminate duplicates Z: 34 22.640 2.056 0.962 0.392 0.848 0.606 CB 1.291 34 residues pruned to eliminate duplicates Z: 43 32.684 2.309 0.747 0.436 0.857 0.548 CB 1.559 44 residues pruned to eliminate duplicates Z: 29 24.634 2.097 0.941 0.453 0.893 0.536 CB 1.344 29 residues pruned to eliminate duplicates Z: 35 27.488 2.150 0.879 0.433 0.824 0.441 CB 1.520 35 residues pruned to eliminate duplicates Z: 66 32.048 2.132 0.666 0.424 0.892 0.508 CB 1.358 68 residues pruned to eliminate duplicates Z: 34 25.195 2.155 0.936 0.447 0.818 0.545 CB 1.357 35 residues pruned to eliminate duplicates Z: 27 19.627 1.952 0.783 0.405 0.885 0.654 CB 1.382 27 residues pruned to eliminate duplicates Z: 39 33.860 2.185 0.981 0.463 0.921 0.579 CB 1.430 39 residues pruned to eliminate duplicates Z: 31 32.840 2.327 0.892 0.498 0.900 0.600 CB 1.516 31 residues pruned to eliminate duplicates Z: 9 10.259 2.020 0.822 0.523 0.750 0.625 CB 1.284 9 residues pruned to eliminate duplicates Z: 11 10.230 1.875 0.613 0.451 0.900 0.500 CB 1.250 11 residues pruned to eliminate duplicates Z: 18 18.116 2.182 0.973 0.508 0.824 0.588 CB 1.230 18 residues pruned to eliminate duplicates Z: 36 22.806 1.897 0.907 0.525 0.857 0.600 CB 1.212 36 residues pruned to eliminate duplicates Z: 30 18.756 2.034 0.469 0.507 0.897 0.483 CB 1.291 31 residues pruned to eliminate duplicates Z: 61 33.138 2.178 0.675 0.460 0.883 0.500 CB 1.383 61 residues pruned to eliminate duplicates Z: 9 9.381 2.020 0.896 0.513 0.875 0.375 CB 0.977 Z: 18 23.634 1.993 1.110 0.534 0.941 0.647 CB 1.401 18 residues pruned to eliminate duplicates Z: 10 14.760 1.950 1.011 0.512 1.000 0.556 CB 1.239 10 residues pruned to eliminate duplicates Z: 16 18.857 2.095 0.614 0.633 0.933 0.533 CB 1.361 16 residues pruned to eliminate duplicates Z: 30 21.663 2.198 0.687 0.359 0.828 0.483 CB 1.527 30 residues pruned to eliminate duplicates Z: 27 32.083 2.296 0.838 0.513 0.885 0.654 CB 1.663 27 residues pruned to eliminate duplicates Z: 30 19.398 1.979 0.458 0.476 0.966 0.483 CB 1.325 30 residues pruned to eliminate duplicates Z: 41 17.206 1.919 0.525 0.444 0.825 0.650 CB 1.193 19 residues pruned to eliminate duplicates Z: 93 47.301 2.176 0.909 0.510 0.913 0.500 CB 1.288 94 residues pruned to eliminate duplicates Z: 6 4.221 1.865 -0.089 0.627 0.800 0.800 CB 1.232 Z: 8 17.264 2.027 0.912 0.759 1.000 0.857 CB 1.337 8 residues pruned to eliminate duplicates Z: 41 22.122 1.990 0.647 0.471 0.900 0.575 CB 1.221 43 residues pruned to eliminate duplicates Z: 36 37.106 2.208 0.913 0.546 0.914 0.543 CB 1.552 36 residues pruned to eliminate duplicates Z: 17 9.614 1.802 0.631 0.292 0.750 0.438 CA 1.377 17 residues pruned to eliminate duplicates Z: 26 23.961 1.993 0.883 0.509 0.920 0.600 CB 1.376 26 residues pruned to eliminate duplicates Z: 12 16.556 2.184 0.834 0.354 0.909 0.455 CB 1.604 12 residues pruned to eliminate duplicates Z: 11 10.851 1.737 0.701 0.593 0.900 0.600 CB 1.180 10 residues pruned to eliminate duplicates Z: 18 12.507 1.769 0.685 0.313 0.941 0.529 CB 1.329 Z: 29 30.860 2.269 0.964 0.447 0.893 0.571 CB 1.547 29 residues pruned to eliminate duplicates Z: 45 26.484 2.009 0.677 0.391 0.886 0.568 CB 1.500 46 residues pruned to eliminate duplicates Z: 24 26.981 2.226 0.924 0.479 0.870 0.565 CB 1.543 24 residues pruned to eliminate duplicates Z: 60 37.229 2.056 0.849 0.452 0.898 0.542 CB 1.491 58 residues pruned to eliminate duplicates Z: 67 43.326 2.218 0.861 0.482 0.924 0.576 CB 1.423 66 residues pruned to eliminate duplicates Z: 13 8.375 1.948 0.710 0.468 0.667 0.583 CB 1.125 13 residues pruned to eliminate duplicates Z: 15 8.944 1.806 0.390 0.554 0.786 0.429 CA 1.150 15 residues pruned to eliminate duplicates Z: 22 12.327 1.913 0.437 0.444 0.857 0.619 CB 1.208 22 residues pruned to eliminate duplicates Z: 59 37.057 2.042 0.950 0.457 0.897 0.621 CB 1.425 59 residues pruned to eliminate duplicates Z: 33 16.869 1.998 0.555 0.516 0.812 0.500 CB 1.163 33 residues pruned to eliminate duplicates Z: 31 18.912 2.038 0.666 0.475 0.900 0.600 CB 1.159 31 residues pruned to eliminate duplicates Z: 14 9.672 1.869 0.684 0.494 0.692 0.615 CB 1.238 14 residues pruned to eliminate duplicates Z: 30 18.293 2.044 0.481 0.472 0.897 0.517 CB 1.288 30 residues pruned to eliminate duplicates Z: 22 13.299 2.002 0.508 0.523 0.905 0.714 CB 1.039 22 residues pruned to eliminate duplicates Z: 36 19.533 1.958 0.668 0.407 0.914 0.600 CB 1.220 36 residues pruned to eliminate duplicates Z: 68 32.121 2.175 0.781 0.408 0.806 0.537 CB 1.385 68 residues pruned to eliminate duplicates Z: 34 28.154 2.038 0.953 0.488 0.818 0.667 CB 1.523 34 residues pruned to eliminate duplicates Z: 27 26.682 2.244 0.871 0.508 0.846 0.538 CB 1.462 27 residues pruned to eliminate duplicates Z: 86 36.124 2.191 0.724 0.451 0.859 0.518 CB 1.270 86 residues pruned to eliminate duplicates Z: 18 15.165 1.937 0.755 0.344 0.882 0.412 CB 1.452 18 residues pruned to eliminate duplicates Z: 22 11.358 1.706 0.475 0.441 0.857 0.571 CB 1.221 22 residues pruned to eliminate duplicates Z: 6 2.389 1.694 0.183 0.263 0.600 0.200 CB 1.164 Z: 92 30.500 1.932 0.648 0.447 0.846 0.615 CB 1.253 71 residues pruned to eliminate duplicates Z: 6 8.786 2.063 0.597 0.591 0.800 0.600 CA 1.365 6 residues pruned to eliminate duplicates Z: 29 21.482 2.114 0.741 0.407 0.857 0.429 CB 1.420 29 residues pruned to eliminate duplicates Z: 107 47.396 2.212 0.835 0.462 0.868 0.547 CB 1.358 107 residues pruned to eliminate duplicates Z: 13 11.281 2.070 0.697 0.319 0.917 0.667 CB 1.235 13 residues pruned to eliminate duplicates Z: 35 30.493 2.153 0.719 0.433 0.912 0.588 CB 1.661 36 residues pruned to eliminate duplicates Z: 30 21.446 2.074 0.661 0.501 0.931 0.586 CB 1.241 30 residues pruned to eliminate duplicates Z: 21 27.715 2.264 1.042 0.486 0.900 0.600 CB 1.510 21 residues pruned to eliminate duplicates Z: 7 9.130 2.459 0.465 0.438 0.667 0.500 CB 1.654 Z: 16 16.726 2.125 0.803 0.480 0.867 0.600 CB 1.327 16 residues pruned to eliminate duplicates Z: 8 9.881 1.675 0.801 0.447 1.000 0.571 C 1.307 8 residues pruned to eliminate duplicates Z: 24 15.953 1.957 0.540 0.426 0.870 0.522 CB 1.370 24 residues pruned to eliminate duplicates Z: 19 24.430 2.221 1.021 0.562 0.889 0.611 CB 1.359 19 residues pruned to eliminate duplicates Z: 16 14.020 2.062 0.537 0.359 0.933 0.733 CB 1.425 16 residues pruned to eliminate duplicates Z: 17 11.549 1.854 0.498 0.570 0.875 0.500 CB 1.110 16 residues pruned to eliminate duplicates Z: 8 16.028 1.901 1.143 0.885 1.000 0.571 CB 1.074 Z: 41 29.544 2.296 0.783 0.431 0.775 0.450 CB 1.582 41 residues pruned to eliminate duplicates Z: 29 27.818 2.153 0.735 0.379 0.929 0.607 CA 1.725 29 residues pruned to eliminate duplicates Z: 35 27.095 1.950 1.023 0.505 0.941 0.500 CB 1.245 34 residues pruned to eliminate duplicates Z: 50 31.248 2.099 0.761 0.426 0.898 0.592 CB 1.452 57 residues pruned to eliminate duplicates Z: 30 37.494 2.273 0.975 0.537 0.966 0.552 CB 1.548 30 residues pruned to eliminate duplicates Z: 6 8.447 2.127 0.457 0.489 1.000 0.800 CB 1.232 6 residues pruned to eliminate duplicates Z: 66 33.739 1.995 0.715 0.450 0.908 0.600 CB 1.419 66 residues pruned to eliminate duplicates Z: 8 11.093 1.833 0.667 0.891 1.000 0.857 CB 0.987 8 residues pruned to eliminate duplicates Z: 41 29.264 2.258 0.736 0.423 0.850 0.475 CB 1.504 41 residues pruned to eliminate duplicates Z: 18 9.919 1.981 0.577 0.350 0.824 0.471 CB 1.100 18 residues pruned to eliminate duplicates Z: 37 17.632 1.920 0.700 0.400 0.861 0.611 CB 1.163 37 residues pruned to eliminate duplicates Z: 13 13.351 1.924 0.806 0.501 1.000 0.667 CB 1.108 Z: 49 25.894 2.080 0.676 0.423 0.854 0.604 CB 1.360 49 residues pruned to eliminate duplicates Z: 42 27.067 2.002 0.832 0.519 0.902 0.659 CB 1.253 42 residues pruned to eliminate duplicates Z: 25 12.495 1.854 0.636 0.368 0.833 0.500 CB 1.162 24 residues pruned to eliminate duplicates Z: 18 23.816 2.176 1.009 0.458 0.882 0.529 CB 1.563 18 residues pruned to eliminate duplicates Z: 25 25.900 2.099 0.988 0.486 0.917 0.500 CB 1.402 25 residues pruned to eliminate duplicates Z: 41 30.844 2.186 0.841 0.459 0.900 0.475 CB 1.404 41 residues pruned to eliminate duplicates Z: 18 9.609 1.885 0.478 0.342 0.882 0.588 CB 1.126 18 residues pruned to eliminate duplicates Z: 8 15.157 1.904 0.905 0.891 1.000 0.857 CB 1.135 8 residues pruned to eliminate duplicates Z: 66 32.491 2.076 0.798 0.481 0.846 0.538 CB 1.301 64 residues pruned to eliminate duplicates Z: 30 18.992 2.004 0.774 0.542 0.862 0.586 CB 1.104 30 residues pruned to eliminate duplicates Z: 84 42.087 2.218 0.843 0.467 0.855 0.506 CB 1.365 84 residues pruned to eliminate duplicates Z: 14 5.354 1.532 0.705 0.356 0.769 0.385 CB 0.864 Z: 13 11.405 1.889 0.524 0.588 0.833 0.583 CB 1.261 13 residues pruned to eliminate duplicates Z: 18 16.636 2.001 0.852 0.481 0.882 0.647 CB 1.258 18 residues pruned to eliminate duplicates Z: 11 9.340 1.714 0.591 0.555 0.900 0.700 CA 1.141 11 residues pruned to eliminate duplicates Z: 47 29.996 2.267 0.704 0.456 0.804 0.500 CB 1.489 47 residues pruned to eliminate duplicates Z: 13 3.744 1.477 0.098 0.214 0.917 0.583 CB 1.018 13 residues pruned to eliminate duplicates Z: 6 7.910 1.578 0.621 0.766 1.000 0.600 CA 1.092 6 residues pruned to eliminate duplicates Z: 41 37.976 2.276 0.979 0.519 0.900 0.525 CB 1.453 41 residues pruned to eliminate duplicates Z: 17 9.817 1.899 0.296 0.504 0.875 0.625 CB 1.135 Z: 18 18.292 2.083 0.682 0.541 0.941 0.647 CB 1.293 18 residues pruned to eliminate duplicates Z: 13 10.513 1.885 0.276 0.335 1.000 0.583 CB 1.511 13 residues pruned to eliminate duplicates Z: 31 18.640 2.076 0.729 0.489 0.833 0.400 CB 1.151 31 residues pruned to eliminate duplicates Z: 17 18.354 2.070 0.705 0.564 0.875 0.375 CB 1.396 17 residues pruned to eliminate duplicates Z: 34 17.182 1.766 0.604 0.427 0.879 0.545 CB 1.297 12 residues pruned to eliminate duplicates Z: 36 36.887 2.203 0.999 0.511 0.914 0.543 CB 1.533 36 residues pruned to eliminate duplicates Z: 27 22.973 1.963 0.991 0.467 0.885 0.500 CB 1.348 27 residues pruned to eliminate duplicates Z: 13 16.324 2.103 0.949 0.473 0.833 0.500 CB 1.418 13 residues pruned to eliminate duplicates Z: 60 38.745 2.189 0.811 0.497 0.847 0.508 CB 1.507 60 residues pruned to eliminate duplicates Z: 33 28.904 2.221 0.927 0.474 0.844 0.531 CB 1.453 33 residues pruned to eliminate duplicates Z: 23 13.513 1.818 0.655 0.495 0.818 0.455 CB 1.176 11 residues pruned to eliminate duplicates Z: 15 19.389 2.055 0.688 0.525 0.929 0.643 CB 1.569 15 residues pruned to eliminate duplicates Z: 12 13.503 1.812 0.704 0.478 1.000 0.545 CA 1.349 12 residues pruned to eliminate duplicates Z: 22 12.037 1.780 0.461 0.506 0.857 0.619 CB 1.171 22 residues pruned to eliminate duplicates Z: 6 6.798 1.942 -0.172 0.675 1.000 0.800 N 1.609 Z: 26 24.169 2.062 1.018 0.489 0.920 0.520 CB 1.277 26 residues pruned to eliminate duplicates Z: 59 37.143 2.243 0.829 0.495 0.879 0.517 CB 1.360 59 residues pruned to eliminate duplicates Z: 31 11.505 1.800 0.384 0.422 0.800 0.367 CB 1.143 31 residues pruned to eliminate duplicates Z: 10 11.173 1.977 0.823 0.627 0.778 0.556 CB 1.179 10 residues pruned to eliminate duplicates Z: 16 8.158 1.964 0.443 0.230 0.800 0.467 CB 1.273 16 residues pruned to eliminate duplicates Z: 13 8.576 2.027 0.538 0.442 0.833 0.417 CB 1.011 13 residues pruned to eliminate duplicates Z: 37 30.783 2.128 0.586 0.487 0.944 0.667 CA 1.631 36 residues pruned to eliminate duplicates Z: 12 7.292 1.707 0.740 0.504 0.818 0.273 CB 0.901 10 residues pruned to eliminate duplicates Z: 34 23.996 2.294 0.574 0.469 0.848 0.545 CB 1.407 34 residues pruned to eliminate duplicates Z: 53 34.719 2.111 0.683 0.551 0.962 0.654 CB 1.341 53 residues pruned to eliminate duplicates Z: 9 4.868 1.635 0.475 0.637 1.000 0.500 CB 0.628 11 residues pruned to eliminate duplicates Z: 24 20.649 2.089 0.858 0.540 0.870 0.609 CB 1.227 24 residues pruned to eliminate duplicates Z: 16 14.151 2.042 0.868 0.575 0.800 0.600 CB 1.114 16 residues pruned to eliminate duplicates Z: 36 28.171 2.077 0.652 0.456 0.943 0.600 CB 1.541 36 residues pruned to eliminate duplicates Z: 7 8.273 1.827 0.486 0.882 1.000 0.667 CB 0.900 Z: 29 22.820 2.168 0.733 0.444 0.893 0.464 CB 1.363 29 residues pruned to eliminate duplicates Z: 29 19.812 2.001 0.766 0.386 0.929 0.536 CB 1.288 29 residues pruned to eliminate duplicates Z: 59 36.281 2.059 0.765 0.470 0.914 0.638 CB 1.478 59 residues pruned to eliminate duplicates Z: 37 27.823 2.065 0.627 0.440 0.917 0.556 CB 1.602 37 residues pruned to eliminate duplicates Z: 23 12.933 1.847 0.585 0.446 0.864 0.545 CB 1.152 13 residues pruned to eliminate duplicates Z: 8 8.475 1.640 1.031 0.603 0.857 0.571 CB 1.018 Z: 30 21.762 2.036 0.594 0.519 0.966 0.586 CB 1.266 30 residues pruned to eliminate duplicates Z: 7 10.780 1.789 0.914 0.640 1.000 0.667 CA 1.127 Z: 6 4.923 1.740 0.694 0.297 1.000 0.600 CB 0.937 6 residues pruned to eliminate duplicates Z: 8 7.748 1.830 0.730 0.890 0.857 0.857 CB 0.776 8 residues pruned to eliminate duplicates Z: 33 24.058 2.012 0.752 0.506 0.906 0.469 CB 1.324 33 residues pruned to eliminate duplicates Z: 12 7.174 1.785 0.604 0.490 0.727 0.545 CB 1.049 9 residues pruned to eliminate duplicates Z: 15 10.832 1.743 0.530 0.518 1.000 0.571 CB 1.067 15 residues pruned to eliminate duplicates Z: 17 9.431 1.795 0.371 0.463 0.750 0.375 CB 1.326 17 residues pruned to eliminate duplicates Z: 30 14.540 1.848 0.646 0.411 0.966 0.310 CB 1.009 53 residues pruned to eliminate duplicates Z: 8 13.441 1.874 0.836 0.867 1.000 1.000 CB 1.080 8 residues pruned to eliminate duplicates Z: 11 9.522 1.921 0.599 0.567 0.800 0.500 CB 1.148 11 residues pruned to eliminate duplicates Z: 30 26.214 2.334 0.570 0.454 0.897 0.517 CB 1.553 30 residues pruned to eliminate duplicates Z: 29 12.779 2.106 0.601 0.302 0.714 0.500 CB 1.251 29 residues pruned to eliminate duplicates Z: 6 2.317 1.629 -0.078 0.460 0.800 0.400 CB 0.899 Z: 55 22.972 1.913 0.776 0.414 0.796 0.519 CB 1.264 55 residues pruned to eliminate duplicates Z: 26 21.770 2.171 0.671 0.420 0.800 0.480 CB 1.630 26 residues pruned to eliminate duplicates Z: 11 4.913 1.717 0.160 0.285 0.700 0.600 CB 1.420 Z: 8 13.592 1.899 0.785 0.902 1.000 1.000 CB 1.080 8 residues pruned to eliminate duplicates Z: 14 11.288 1.910 0.407 0.382 0.846 0.385 N 1.561 14 residues pruned to eliminate duplicates Z: 19 17.122 2.031 0.722 0.428 0.944 0.611 CB 1.316 19 residues pruned to eliminate duplicates Z: 26 15.900 1.959 0.637 0.506 0.840 0.520 CB 1.174 26 residues pruned to eliminate duplicates Z: 13 10.976 1.912 0.430 0.506 1.000 0.833 CB 1.151 13 residues pruned to eliminate duplicates Z: 12 12.249 1.917 0.644 0.441 0.909 0.455 CB 1.370 Z: 11 12.725 1.816 0.460 0.809 1.000 1.000 CB 1.160 11 residues pruned to eliminate duplicates Z: 16 12.893 1.891 0.692 0.548 0.800 0.667 CB 1.241 16 residues pruned to eliminate duplicates Z: 12 12.760 1.999 0.932 0.578 0.818 0.545 CB 1.129 12 residues pruned to eliminate duplicates Z: 16 11.585 1.871 0.958 0.430 0.933 0.400 CB 0.940 16 residues pruned to eliminate duplicates Z: 7 11.758 1.869 1.021 0.776 0.833 0.833 CB 1.195 7 residues pruned to eliminate duplicates Z: 31 21.853 2.028 0.569 0.522 0.967 0.500 CB 1.270 30 residues pruned to eliminate duplicates Z: 9 6.660 1.710 0.562 0.336 0.750 0.500 CB 1.406 9 residues pruned to eliminate duplicates Z: 10 5.444 1.642 0.698 0.353 1.000 0.778 CB 0.763 Z: 24 25.775 2.137 0.998 0.509 0.913 0.522 CB 1.366 24 residues pruned to eliminate duplicates Z: 15 14.939 1.880 0.832 0.560 0.929 0.571 CB 1.178 15 residues pruned to eliminate duplicates Z: 13 11.603 1.911 0.825 0.499 0.917 0.750 CB 1.048 13 residues pruned to eliminate duplicates Z: 48 35.744 2.256 0.840 0.438 0.894 0.468 CB 1.498 48 residues pruned to eliminate duplicates Z: 20 8.480 1.958 0.515 0.171 0.895 0.526 CB 1.093 20 residues pruned to eliminate duplicates Z: 49 34.221 2.182 0.828 0.459 0.875 0.583 CB 1.475 49 residues pruned to eliminate duplicates Z: 13 10.291 1.815 0.881 0.339 0.833 0.583 CB 1.245 13 residues pruned to eliminate duplicates Z: 30 20.123 2.065 0.600 0.507 0.897 0.517 CB 1.253 30 residues pruned to eliminate duplicates Z: 16 13.833 1.991 0.765 0.482 0.867 0.600 CA 1.195 16 residues pruned to eliminate duplicates Z: 15 17.377 1.957 0.597 0.619 0.929 0.643 CB 1.431 22 residues pruned to eliminate duplicates Z: 31 17.568 1.872 0.786 0.307 0.967 0.500 CB 1.231 31 residues pruned to eliminate duplicates Z: 6 2.230 1.464 -0.077 0.615 0.800 0.400 CB 0.827 Z: 34 27.813 2.172 0.968 0.477 0.879 0.545 CB 1.319 34 residues pruned to eliminate duplicates Z: 25 13.511 1.925 0.570 0.523 0.833 0.500 CB 1.070 25 residues pruned to eliminate duplicates Z: 17 12.991 1.973 0.593 0.477 0.750 0.500 CA 1.410 17 residues pruned to eliminate duplicates Z: 16 15.252 1.994 0.552 0.593 0.933 0.533 CB 1.247 16 residues pruned to eliminate duplicates Z: 12 7.994 1.762 0.635 0.593 0.818 0.727 CB 0.936 12 residues pruned to eliminate duplicates Z: 8 6.242 1.584 0.957 0.450 0.857 0.714 CB 0.935 Z: 44 28.217 2.061 0.646 0.433 0.884 0.512 CB 1.539 44 residues pruned to eliminate duplicates Z: 8 5.830 1.787 -0.084 0.571 0.857 0.571 N 1.467 6 residues pruned to eliminate duplicates Z: 8 2.185 1.418 0.381 0.435 0.714 0.429 N 0.631 Z: 31 18.910 2.045 0.541 0.502 0.867 0.467 CB 1.262 31 residues pruned to eliminate duplicates Z: 8 6.569 1.608 0.304 0.905 1.000 1.000 CB 0.842 Z: 29 14.119 1.913 0.583 0.435 0.750 0.500 CB 1.257 29 residues pruned to eliminate duplicates Z: 57 28.924 2.031 0.645 0.476 0.911 0.536 CB 1.302 57 residues pruned to eliminate duplicates Z: 20 26.255 2.208 0.950 0.469 0.947 0.737 CB 1.523 20 residues pruned to eliminate duplicates Z: 39 17.562 1.829 0.580 0.402 0.842 0.474 CB 1.298 39 residues pruned to eliminate duplicates Z: 8 3.507 1.529 -0.011 0.505 0.857 0.429 N 1.018 Z: 6 3.939 1.634 0.484 0.660 0.800 0.600 CB 0.783 Z: 19 23.112 2.291 0.762 0.545 0.833 0.611 CB 1.551 19 residues pruned to eliminate duplicates Z: 52 31.623 2.113 0.882 0.432 0.843 0.431 CB 1.418 52 residues pruned to eliminate duplicates Z: 58 31.926 2.016 0.791 0.437 0.877 0.596 CB 1.426 58 residues pruned to eliminate duplicates Z: 52 19.944 1.922 0.438 0.497 0.843 0.471 CB 1.202 45 residues pruned to eliminate duplicates Z: 14 24.939 2.197 1.208 0.600 0.846 0.692 CB 1.532 14 residues pruned to eliminate duplicates Z: 7 4.696 1.545 0.425 0.377 0.833 0.667 CB 1.191 7 residues pruned to eliminate duplicates Z: 10 4.368 1.720 -0.169 0.595 0.778 0.778 CB 1.197 6 residues pruned to eliminate duplicates Z: 32 20.634 1.993 0.703 0.522 0.903 0.548 CB 1.183 32 residues pruned to eliminate duplicates Z: 7 5.771 1.661 0.405 0.881 1.000 0.833 CB 0.731 6 residues pruned to eliminate duplicates Z: 16 21.895 2.118 0.702 0.644 1.000 0.600 CB 1.371 16 residues pruned to eliminate duplicates Z: 10 9.110 1.928 0.644 0.541 0.778 0.444 CA 1.184 10 residues pruned to eliminate duplicates Z: 17 6.833 1.633 0.317 0.553 0.812 0.562 CB 0.928 17 residues pruned to eliminate duplicates Z: 48 16.499 1.942 0.528 0.418 0.745 0.511 CB 1.187 164 residues pruned to eliminate duplicates Z: 8 4.503 1.579 0.445 0.371 0.857 0.429 CA 1.000 Z: 20 11.052 1.902 0.465 0.438 0.842 0.579 CB 1.152 Z: 8 13.614 1.853 0.731 0.859 1.000 0.571 CB 1.180 8 residues pruned to eliminate duplicates Z: 7 8.366 1.867 1.325 0.638 1.000 0.667 CB 0.691 7 residues pruned to eliminate duplicates Z: 6 9.013 1.983 0.573 0.605 1.000 0.800 CB 1.170 6 residues pruned to eliminate duplicates Z: 22 16.716 1.897 0.693 0.475 0.952 0.667 CB 1.223 7 residues pruned to eliminate duplicates 6 1.888 1.127 0.565 0.298 0.800 0.800 CA 0.750 ? Z: 12 8.865 1.682 0.795 0.456 0.909 0.364 CB 1.018 12 residues pruned to eliminate duplicates Z: 11 10.760 1.970 0.581 0.571 0.800 0.600 CA 1.275 11 residues pruned to eliminate duplicates Z: 39 38.015 2.208 1.128 0.513 0.947 0.579 CB 1.368 39 residues pruned to eliminate duplicates Z: 15 12.475 1.798 0.503 0.560 0.929 0.714 CB 1.253 8 residues pruned to eliminate duplicates Z: 31 17.537 2.053 0.461 0.532 0.867 0.533 CB 1.194 31 residues pruned to eliminate duplicates Z: 81 43.877 2.190 0.943 0.447 0.887 0.512 CB 1.371 81 residues pruned to eliminate duplicates Z: 14 8.333 1.939 0.207 0.286 0.923 0.769 CB 1.360 14 residues pruned to eliminate duplicates Z: 7 5.165 1.615 -0.051 0.785 1.000 0.500 CB 1.071 Z: 33 25.111 2.133 0.953 0.452 0.844 0.531 CB 1.326 33 residues pruned to eliminate duplicates Z: 23 25.281 2.144 1.046 0.425 0.864 0.591 CB 1.538 23 residues pruned to eliminate duplicates Z: 26 16.114 1.885 0.754 0.398 0.840 0.520 CB 1.291 26 residues pruned to eliminate duplicates Z: 21 15.475 1.873 0.521 0.494 1.000 0.450 CB 1.222 21 residues pruned to eliminate duplicates Z: 15 11.436 1.818 0.522 0.300 0.929 0.500 N 1.487 15 residues pruned to eliminate duplicates Z: 25 8.037 1.593 0.286 0.455 0.917 0.583 CB 0.914 26 residues pruned to eliminate duplicates Z: 14 11.983 1.811 0.518 0.566 0.846 0.538 CB 1.340 14 residues pruned to eliminate duplicates Z: 6 2.678 1.697 0.882 0.290 1.000 0.400 CB 0.475 6 residues pruned to eliminate duplicates Z: 6 4.566 1.645 0.188 0.474 1.000 0.800 N 1.072 Z: 8 9.452 1.744 0.741 0.735 1.000 0.857 N 0.952 Z: 14 14.908 1.937 0.481 0.437 1.000 0.692 CB 1.538 14 residues pruned to eliminate duplicates Z: 25 20.616 1.988 0.712 0.442 0.958 0.750 CB 1.369 25 residues pruned to eliminate duplicates Z: 29 17.377 1.967 0.934 0.397 0.857 0.500 CB 1.122 29 residues pruned to eliminate duplicates Z: 6 2.370 1.418 -0.087 0.502 1.000 0.600 CB 0.817 Z: 49 29.969 2.197 0.743 0.462 0.833 0.521 CB 1.409 49 residues pruned to eliminate duplicates Z: 8 5.191 1.819 -0.018 0.820 1.000 0.714 CB 0.832 8 residues pruned to eliminate duplicates Z: 14 4.341 1.650 0.194 0.224 0.846 0.385 CB 0.997 14 residues pruned to eliminate duplicates Z: 12 6.690 1.918 0.471 0.218 0.818 0.273 CB 1.218 12 residues pruned to eliminate duplicates Z: 8 5.293 1.877 0.588 0.549 0.714 0.429 CB 0.896 8 residues pruned to eliminate duplicates Z: 9 4.007 1.665 0.811 0.298 0.625 0.500 CA 0.942 9 residues pruned to eliminate duplicates Z: 31 17.001 1.973 0.501 0.508 0.900 0.567 CB 1.156 31 residues pruned to eliminate duplicates Z: 6 7.452 1.831 0.476 0.828 1.000 0.600 CB 0.928 6 residues pruned to eliminate duplicates Z: 37 24.119 2.054 0.723 0.387 0.861 0.528 CA 1.488 37 residues pruned to eliminate duplicates Z: 7 3.738 1.669 0.113 0.897 1.000 1.000 CB 0.588 7 residues pruned to eliminate duplicates Z: 7 2.477 1.288 0.449 0.233 0.833 0.500 CA 0.886 Z: 7 3.126 1.642 0.134 0.538 0.667 0.500 CB 0.990 Z: 8 4.965 1.704 0.330 0.862 1.000 0.857 CB 0.608 8 residues pruned to eliminate duplicates Z: 13 17.092 2.084 0.682 0.607 1.000 0.583 CB 1.272 16 residues pruned to eliminate duplicates Z: 13 10.827 1.796 0.508 0.540 0.917 0.667 CB 1.210 14 residues pruned to eliminate duplicates Z: 9 5.712 1.815 0.609 0.347 0.750 0.375 CB 1.089 9 residues pruned to eliminate duplicates Z: 13 11.292 1.682 0.883 0.520 0.750 0.583 CB 1.346 Z: 53 33.586 2.216 0.677 0.502 0.923 0.558 CB 1.355 53 residues pruned to eliminate duplicates Z: 12 13.741 1.906 0.942 0.616 0.818 0.636 CB 1.225 12 residues pruned to eliminate duplicates Z: 7 3.715 1.456 0.211 0.438 1.000 0.667 CB 0.917 Z: 10 9.919 1.747 0.735 0.650 0.889 0.778 CB 1.067 10 residues pruned to eliminate duplicates Z: 6 9.495 1.573 1.122 0.824 0.800 0.800 CA 1.201 6 residues pruned to eliminate duplicates Z: 32 17.975 1.995 0.614 0.500 0.839 0.452 CB 1.195 32 residues pruned to eliminate duplicates Z: 15 12.346 1.893 0.652 0.422 0.857 0.571 CB 1.335 15 residues pruned to eliminate duplicates Z: 10 3.583 1.553 0.282 0.426 0.667 0.444 N 0.972 4 residues pruned to eliminate duplicates Z: 22 14.805 1.893 0.707 0.368 0.857 0.571 CB 1.343 22 residues pruned to eliminate duplicates Z: 38 24.472 2.013 0.746 0.379 0.865 0.622 CB 1.505 38 residues pruned to eliminate duplicates Z: 44 23.487 1.877 0.789 0.403 0.907 0.581 CB 1.302 13 residues pruned to eliminate duplicates Z: 8 13.038 1.845 1.000 0.895 1.000 0.857 CB 0.958 8 residues pruned to eliminate duplicates Z: 24 17.802 1.944 0.706 0.454 0.870 0.652 CB 1.350 24 residues pruned to eliminate duplicates Z: 9 15.809 2.131 0.813 0.622 1.000 0.625 CB 1.289 9 residues pruned to eliminate duplicates Z: 25 13.388 1.935 0.484 0.459 0.833 0.500 CB 1.190 25 residues pruned to eliminate duplicates Z: 7 5.989 1.777 0.487 0.394 0.667 0.667 CA 1.553 7 residues pruned to eliminate duplicates Z: 7 4.550 1.669 0.448 0.251 0.833 0.500 CB 1.228 Z: 7 2.259 1.777 0.349 0.153 0.667 0.333 CB 0.883 Z: 26 18.480 1.984 0.747 0.442 0.880 0.560 CB 1.287 26 residues pruned to eliminate duplicates Z: 8 8.959 1.877 0.542 0.608 0.857 0.714 CB 1.232 Z: 8 5.132 1.763 0.235 0.300 0.857 0.714 CA 1.299 8 residues pruned to eliminate duplicates Z: 9 6.445 1.852 -0.093 0.526 1.000 0.500 CB 1.321 8 residues pruned to eliminate duplicates Z: 7 6.257 1.602 0.851 0.865 1.000 0.833 CB 0.631 7 residues pruned to eliminate duplicates Z: 7 3.597 1.283 0.397 0.731 0.833 0.833 CA 0.799 7 residues pruned to eliminate duplicates Z: 6 4.467 1.638 -0.014 0.615 0.800 0.600 CB 1.387 Z: 65 36.702 2.141 0.854 0.468 0.844 0.594 CB 1.416 65 residues pruned to eliminate duplicates Z: 16 10.404 1.987 0.641 0.371 0.800 0.400 CB 1.182 16 residues pruned to eliminate duplicates Z: 27 25.253 2.144 0.886 0.481 0.962 0.577 CB 1.298 27 residues pruned to eliminate duplicates Z: 8 8.613 1.784 0.228 0.888 1.000 0.857 CB 1.070 8 residues pruned to eliminate duplicates Z: 31 21.123 2.045 0.736 0.453 0.900 0.500 CB 1.267 31 residues pruned to eliminate duplicates Z: 6 4.002 1.692 0.118 0.477 0.800 0.600 C 1.210 6 residues pruned to eliminate duplicates Z: 17 7.380 1.648 0.253 0.596 0.875 0.625 CB 0.932 15 residues pruned to eliminate duplicates Z: 29 27.676 2.180 0.969 0.484 0.893 0.607 CB 1.386 29 residues pruned to eliminate duplicates Z: 24 27.279 2.122 1.129 0.511 0.913 0.696 CB 1.364 24 residues pruned to eliminate duplicates Z: 51 20.053 1.985 0.604 0.418 0.820 0.500 CB 1.183 52 residues pruned to eliminate duplicates Z: 8 3.816 1.510 0.215 0.462 0.857 0.429 CB 0.954 Z: 18 10.868 1.902 0.374 0.464 0.824 0.471 CB 1.271 18 residues pruned to eliminate duplicates Z: 9 10.768 2.065 0.464 0.343 1.000 0.625 CA 1.494 9 residues pruned to eliminate duplicates Z: 8 5.463 1.617 0.618 0.438 0.857 0.429 N 0.981 Z: 8 6.985 1.814 0.453 0.577 0.857 0.571 CA 1.085 8 residues pruned to eliminate duplicates Z: 8 2.353 1.387 0.181 0.554 0.857 0.571 CB 0.601 3 residues pruned to eliminate duplicates Z: 34 24.284 2.230 0.665 0.405 0.848 0.515 CB 1.484 40 residues pruned to eliminate duplicates Z: 11 7.924 1.616 0.439 0.618 0.800 0.700 CB 1.204 11 residues pruned to eliminate duplicates Z: 10 5.829 1.481 0.856 0.574 0.889 0.778 CB 0.740 Z: 18 13.674 1.920 0.481 0.644 0.882 0.471 CB 1.156 18 residues pruned to eliminate duplicates Z: 8 5.237 1.735 0.977 0.477 0.857 0.857 CB 0.689 6 residues pruned to eliminate duplicates Z: 14 9.665 1.744 0.432 0.513 0.846 0.538 CB 1.253 14 residues pruned to eliminate duplicates Z: 6 3.161 1.317 0.154 0.564 0.800 0.400 CA 1.093 6 residues pruned to eliminate duplicates Z: 9 7.304 2.014 0.446 0.425 1.000 0.500 CA 0.958 9 residues pruned to eliminate duplicates Z: 11 10.568 1.791 0.569 0.594 1.000 0.800 CB 1.087 11 residues pruned to eliminate duplicates Z: 16 21.493 2.122 0.884 0.474 0.867 0.733 CB 1.645 16 residues pruned to eliminate duplicates Z: 9 10.737 1.786 0.868 0.564 0.875 0.500 CB 1.222 9 residues pruned to eliminate duplicates Z: 8 13.428 1.813 0.754 0.868 1.000 0.714 CB 1.166 8 residues pruned to eliminate duplicates Z: 10 10.034 1.919 0.747 0.513 0.889 0.667 CA 1.108 10 residues pruned to eliminate duplicates Z: 8 16.379 1.875 1.043 0.909 1.000 1.000 CB 1.147 8 residues pruned to eliminate duplicates Z: 6 5.735 1.524 1.073 0.756 0.600 0.600 N 1.077 6 residues pruned to eliminate duplicates Z: 28 24.435 2.274 0.819 0.481 0.778 0.593 CB 1.490 28 residues pruned to eliminate duplicates Z: 33 25.123 2.060 0.882 0.435 0.812 0.562 CB 1.508 33 residues pruned to eliminate duplicates Z: 40 29.303 2.239 0.576 0.515 0.897 0.538 CB 1.459 40 residues pruned to eliminate duplicates Z: 42 32.085 2.167 0.851 0.467 0.902 0.561 CB 1.431 42 residues pruned to eliminate duplicates Z: 23 19.115 2.019 0.990 0.377 0.864 0.500 CB 1.339 23 residues pruned to eliminate duplicates Z: 30 26.352 2.190 0.856 0.489 0.862 0.621 CB 1.411 30 residues pruned to eliminate duplicates Z: 7 2.919 1.159 0.267 0.749 1.000 0.500 CA 0.650 Z: 11 4.127 1.526 0.223 0.512 0.800 0.600 CB 0.864 8 residues pruned to eliminate duplicates Z: 34 18.663 1.772 0.778 0.429 0.909 0.515 CB 1.221 111 residues pruned to eliminate duplicates Z: 7 2.781 1.457 0.320 0.515 0.833 0.667 CB 0.698 Z: 6 5.249 1.600 0.422 0.803 0.600 0.400 N 1.321 6 residues pruned to eliminate duplicates Z: 37 19.545 1.983 0.643 0.397 0.889 0.583 CB 1.254 37 residues pruned to eliminate duplicates Z: 8 7.043 1.703 0.507 0.862 1.000 0.714 CB 0.761 8 residues pruned to eliminate duplicates Z: 10 3.106 1.395 0.540 0.253 0.778 0.556 CB 0.823 9 residues pruned to eliminate duplicates Z: 47 27.066 2.070 0.739 0.427 0.891 0.565 CB 1.341 47 residues pruned to eliminate duplicates Z: 6 8.732 1.816 0.496 0.866 1.000 1.000 CB 1.053 7 residues pruned to eliminate duplicates Z: 6 5.615 1.674 0.479 0.790 0.800 0.600 CB 0.983 6 residues pruned to eliminate duplicates Z: 40 31.833 2.261 0.943 0.441 0.872 0.641 CB 1.414 40 residues pruned to eliminate duplicates 6 1.535 1.262 0.065 0.476 1.000 0.600 CB 0.523 ? Z: 10 10.288 1.852 0.619 0.712 0.889 0.778 CB 1.061 10 residues pruned to eliminate duplicates Z: 15 9.259 1.961 0.742 0.438 0.786 0.429 CB 0.983 15 residues pruned to eliminate duplicates Z: 9 4.474 1.506 0.269 0.636 0.875 0.375 CB 0.833 9 residues pruned to eliminate duplicates Z: 8 2.688 1.418 0.329 0.353 0.571 0.429 CB 1.105 8 residues pruned to eliminate duplicates Z: 14 15.225 1.890 0.894 0.453 0.846 0.462 CB 1.464 14 residues pruned to eliminate duplicates Z: 7 9.145 1.757 0.527 0.895 1.000 0.833 CB 0.998 7 residues pruned to eliminate duplicates Z: 50 21.380 1.997 0.545 0.483 0.837 0.571 CB 1.204 Z: 6 5.152 1.648 -0.047 0.753 0.800 0.800 O 1.464 Using tripeptides from previous cycle as seeds Z: 8 9.733 1.989 0.405 0.536 1.000 0.571 CA 1.271 8 residues pruned to eliminate duplicates Z: 16 28.657 2.380 0.817 0.602 0.867 0.667 CB 1.791 16 residues pruned to eliminate duplicates Z: 52 29.608 2.117 0.666 0.535 0.902 0.490 CB 1.259 52 residues pruned to eliminate duplicates Z: 49 42.737 2.217 0.953 0.528 0.958 0.542 CB 1.446 49 residues pruned to eliminate duplicates Z: 35 35.054 2.260 0.999 0.504 0.912 0.529 CB 1.453 35 residues pruned to eliminate duplicates Z: 11 14.702 2.185 1.085 0.442 0.900 0.400 CB 1.204 11 residues pruned to eliminate duplicates Z: 42 37.549 2.272 0.907 0.472 0.902 0.610 CB 1.543 42 residues pruned to eliminate duplicates Z: 35 37.252 2.266 0.985 0.474 0.941 0.618 CB 1.548 35 residues pruned to eliminate duplicates Z: 55 36.817 2.220 0.877 0.447 0.907 0.519 CB 1.398 55 residues pruned to eliminate duplicates Z: 41 23.167 2.101 0.670 0.527 0.875 0.525 CB 1.161 41 residues pruned to eliminate duplicates Z: 62 37.854 2.163 0.819 0.495 0.934 0.557 CB 1.325 62 residues pruned to eliminate duplicates Z: 67 37.870 2.142 0.860 0.515 0.894 0.606 CB 1.290 67 residues pruned to eliminate duplicates Z: 52 35.916 2.133 0.919 0.548 0.902 0.529 CB 1.299 52 residues pruned to eliminate duplicates Z: 39 23.146 2.026 0.831 0.509 0.895 0.526 CB 1.121 41 residues pruned to eliminate duplicates Z: 7 8.547 1.899 0.433 0.352 1.000 0.500 CA 1.505 7 residues pruned to eliminate duplicates Z: 66 35.644 2.095 0.824 0.506 0.923 0.492 CB 1.246 66 residues pruned to eliminate duplicates Z: 48 25.082 2.135 0.863 0.438 0.787 0.404 CB 1.245 48 residues pruned to eliminate duplicates Z: 45 33.923 2.221 0.881 0.464 0.886 0.545 CB 1.433 45 residues pruned to eliminate duplicates Z: 66 35.128 2.125 0.721 0.529 0.923 0.569 CB 1.254 66 residues pruned to eliminate duplicates Z: 42 26.107 2.110 0.713 0.508 0.902 0.561 CB 1.241 42 residues pruned to eliminate duplicates Z: 19 14.090 2.075 0.887 0.288 0.833 0.500 CB 1.292 19 residues pruned to eliminate duplicates Z: 30 29.097 2.200 0.898 0.499 0.931 0.724 CB 1.392 30 residues pruned to eliminate duplicates Z: 34 27.684 2.145 0.895 0.410 0.939 0.485 CB 1.388 34 residues pruned to eliminate duplicates Z: 19 22.707 2.126 1.080 0.524 0.833 0.556 CB 1.419 19 residues pruned to eliminate duplicates Z: 24 19.487 2.137 1.087 0.359 0.783 0.522 CB 1.356 24 residues pruned to eliminate duplicates Z: 46 26.538 2.150 0.790 0.415 0.844 0.511 CB 1.331 46 residues pruned to eliminate duplicates Z: 29 23.650 2.178 0.876 0.450 0.857 0.571 CB 1.343 29 residues pruned to eliminate duplicates Z: 40 31.560 2.123 0.959 0.495 0.923 0.538 CB 1.323 40 residues pruned to eliminate duplicates Z: 20 26.669 2.271 0.980 0.435 0.947 0.579 CB 1.536 20 residues pruned to eliminate duplicates Z: 25 25.638 2.138 1.027 0.501 0.875 0.625 CB 1.378 25 residues pruned to eliminate duplicates Z: 57 28.337 2.053 0.678 0.486 0.857 0.518 CB 1.300 57 residues pruned to eliminate duplicates Z: 34 19.843 1.877 0.957 0.352 0.848 0.515 CB 1.301 34 residues pruned to eliminate duplicates Z: 32 32.625 2.198 1.059 0.487 0.968 0.516 CB 1.356 32 residues pruned to eliminate duplicates Z: 71 39.910 2.241 0.844 0.464 0.871 0.529 CB 1.374 71 residues pruned to eliminate duplicates Z: 28 30.260 2.211 1.129 0.449 0.852 0.556 CB 1.530 28 residues pruned to eliminate duplicates Z: 55 36.990 2.301 0.735 0.465 0.907 0.500 CB 1.439 55 residues pruned to eliminate duplicates Z: 33 24.797 2.110 0.876 0.366 0.844 0.469 CB 1.515 33 residues pruned to eliminate duplicates Z: 71 41.176 2.236 0.763 0.471 0.914 0.514 CB 1.407 71 residues pruned to eliminate duplicates Z: 26 21.116 2.185 0.934 0.396 0.760 0.480 CB 1.468 26 residues pruned to eliminate duplicates Z: 47 22.815 1.966 0.812 0.395 0.804 0.543 CB 1.311 47 residues pruned to eliminate duplicates Z: 34 20.079 2.058 0.913 0.431 0.758 0.606 CB 1.259 34 residues pruned to eliminate duplicates Z: 58 30.261 1.953 0.876 0.434 0.877 0.509 CB 1.335 58 residues pruned to eliminate duplicates Z: 13 6.616 1.574 0.575 0.461 0.833 0.500 CB 0.962 13 residues pruned to eliminate duplicates Z: 14 8.329 1.647 0.525 0.507 0.846 0.538 CA 1.079 14 residues pruned to eliminate duplicates Z: 35 20.530 1.957 0.778 0.485 0.794 0.559 CB 1.294 35 residues pruned to eliminate duplicates Z: 7 2.318 1.667 0.923 0.118 0.667 0.167 CB 0.717 7 residues pruned to eliminate duplicates Z: 40 21.736 1.981 0.847 0.434 0.821 0.513 CB 1.240 40 residues pruned to eliminate duplicates Z: 26 11.417 1.779 0.573 0.399 0.760 0.440 CB 1.194 26 residues pruned to eliminate duplicates Z: 19 9.502 1.825 0.605 0.428 0.722 0.556 CB 1.140 19 residues pruned to eliminate duplicates Z: 65 26.528 1.951 0.674 0.407 0.844 0.484 CB 1.327 73 residues pruned to eliminate duplicates Z: 12 11.015 1.843 0.717 0.506 0.818 0.545 CB 1.276 12 residues pruned to eliminate duplicates Z: 21 10.082 1.762 0.522 0.430 0.800 0.450 CB 1.130 20 residues pruned to eliminate duplicates Z: 8 8.574 1.767 0.792 0.529 0.714 0.571 CA 1.392 8 residues pruned to eliminate duplicates Z: 12 11.365 1.780 0.738 0.586 0.818 0.636 CB 1.247 12 residues pruned to eliminate duplicates Z: 13 8.810 1.810 0.779 0.392 0.917 0.417 CB 0.966 13 residues pruned to eliminate duplicates Z: 11 10.846 1.975 0.834 0.539 0.800 0.400 CB 1.140 11 residues pruned to eliminate duplicates Z: 25 14.745 1.851 0.644 0.395 0.917 0.458 CB 1.206 25 residues pruned to eliminate duplicates Z: 33 15.410 1.871 0.588 0.373 0.844 0.438 CB 1.245 33 residues pruned to eliminate duplicates Z: 25 16.014 1.920 0.556 0.406 0.875 0.500 CB 1.380 25 residues pruned to eliminate duplicates Z: 13 13.598 2.019 0.629 0.312 1.000 0.583 CB 1.470 13 residues pruned to eliminate duplicates Z: 17 12.220 2.041 0.458 0.320 0.875 0.562 CB 1.432 17 residues pruned to eliminate duplicates Z: 24 12.777 1.913 0.374 0.332 0.913 0.652 CB 1.334 24 residues pruned to eliminate duplicates Z: 17 10.403 1.956 0.429 0.296 0.812 0.562 CB 1.438 17 residues pruned to eliminate duplicates Z: 15 12.038 1.946 0.612 0.319 0.929 0.500 CB 1.349 15 residues pruned to eliminate duplicates Z: 14 11.619 1.983 0.507 0.284 0.923 0.615 CB 1.489 14 residues pruned to eliminate duplicates Z: 25 16.763 1.987 0.645 0.395 0.917 0.625 CB 1.276 25 residues pruned to eliminate duplicates Z: 14 11.232 2.040 0.379 0.339 0.923 0.538 CB 1.429 14 residues pruned to eliminate duplicates Z: 24 16.951 1.930 0.588 0.418 0.957 0.565 CB 1.313 24 residues pruned to eliminate duplicates Z: 24 12.530 1.935 0.459 0.429 0.870 0.652 CB 1.145 24 residues pruned to eliminate duplicates Z: 23 15.901 2.033 0.558 0.414 0.909 0.682 CB 1.288 23 residues pruned to eliminate duplicates Z: 23 15.771 1.995 0.478 0.368 0.955 0.500 CB 1.376 23 residues pruned to eliminate duplicates Z: 66 26.018 1.985 0.636 0.383 0.862 0.523 CB 1.306 66 residues pruned to eliminate duplicates Z: 28 11.560 1.853 0.353 0.298 0.889 0.519 CB 1.250 28 residues pruned to eliminate duplicates Z: 34 17.881 1.964 0.648 0.393 0.848 0.606 CB 1.269 34 residues pruned to eliminate duplicates Z: 10 7.502 1.604 0.514 0.524 0.778 0.444 CB 1.293 10 residues pruned to eliminate duplicates Z: 13 11.351 1.982 0.747 0.611 0.833 0.750 CB 1.023 13 residues pruned to eliminate duplicates Z: 79 44.627 2.207 0.792 0.484 0.923 0.538 CB 1.407 79 residues pruned to eliminate duplicates Z: 24 22.641 2.188 0.686 0.487 0.913 0.522 CB 1.420 24 residues pruned to eliminate duplicates Z: 24 20.634 2.039 0.658 0.481 0.870 0.478 CB 1.493 24 residues pruned to eliminate duplicates Z: 89 37.249 2.147 0.687 0.452 0.852 0.545 CB 1.351 89 residues pruned to eliminate duplicates Z: 14 15.390 2.003 0.709 0.488 0.923 0.462 CB 1.368 14 residues pruned to eliminate duplicates Z: 14 16.902 2.017 0.715 0.529 0.923 0.385 CB 1.428 14 residues pruned to eliminate duplicates Z: 33 28.118 2.281 0.822 0.478 0.844 0.594 CB 1.450 33 residues pruned to eliminate duplicates Z: 93 45.076 2.162 0.827 0.458 0.902 0.522 CB 1.377 93 residues pruned to eliminate duplicates Z: 29 18.048 2.076 0.707 0.355 0.821 0.464 CB 1.370 29 residues pruned to eliminate duplicates Z: 43 30.667 2.194 0.805 0.435 0.881 0.500 CB 1.450 43 residues pruned to eliminate duplicates Z: 88 41.107 2.177 0.904 0.444 0.862 0.506 CB 1.306 88 residues pruned to eliminate duplicates Z: 32 23.805 2.163 0.776 0.481 0.871 0.613 CB 1.302 32 residues pruned to eliminate duplicates Z: 36 22.721 2.157 0.770 0.356 0.800 0.457 CB 1.470 36 residues pruned to eliminate duplicates Z: 25 19.608 2.001 0.880 0.460 0.917 0.500 CB 1.209 10 residues pruned to eliminate duplicates Z: 6 2.338 1.622 0.406 0.140 0.800 0.600 CA 0.895 Z: 6 4.114 1.771 0.725 0.296 0.800 0.600 CA 0.946 Z: 6 4.345 1.526 1.208 0.292 0.800 0.600 CA 0.911 5 residues pruned to eliminate duplicates Z: 6 8.553 1.641 1.180 0.795 0.800 0.400 N 1.032 6 residues pruned to eliminate duplicates Z: 38 22.984 2.090 0.711 0.447 0.946 0.486 CB 1.180 38 residues pruned to eliminate duplicates Z: 44 28.560 2.103 0.799 0.514 0.930 0.535 CB 1.221 44 residues pruned to eliminate duplicates Z: 41 35.510 2.217 0.846 0.487 0.975 0.500 CB 1.425 41 residues pruned to eliminate duplicates Z: 62 39.615 2.202 0.874 0.489 0.885 0.525 CB 1.404 75 residues pruned to eliminate duplicates Z: 37 24.667 2.093 0.821 0.475 0.917 0.472 CB 1.207 37 residues pruned to eliminate duplicates Z: 26 16.361 1.981 0.797 0.409 0.840 0.480 CB 1.204 26 residues pruned to eliminate duplicates Z: 15 8.932 1.834 0.525 0.452 0.714 0.357 CB 1.255 15 residues pruned to eliminate duplicates Z: 19 9.905 1.762 0.516 0.573 0.833 0.667 CB 0.978 19 residues pruned to eliminate duplicates Z: 13 9.933 1.916 0.490 0.490 0.750 0.417 CB 1.353 13 residues pruned to eliminate duplicates Z: 18 12.587 1.920 0.394 0.639 0.882 0.765 CB 1.134 18 residues pruned to eliminate duplicates Z: 21 15.115 1.831 0.563 0.637 0.850 0.450 CB 1.223 21 residues pruned to eliminate duplicates Z: 18 14.096 1.883 0.587 0.674 0.824 0.588 CB 1.183 18 residues pruned to eliminate duplicates Z: 19 10.852 1.809 0.386 0.627 0.833 0.556 CB 1.086 19 residues pruned to eliminate duplicates Z: 13 8.657 1.729 0.292 0.595 0.917 0.583 CB 1.115 13 residues pruned to eliminate duplicates Z: 19 14.069 1.847 0.503 0.749 0.944 0.667 CB 1.012 19 residues pruned to eliminate duplicates Z: 20 11.662 1.785 0.405 0.588 0.895 0.526 CB 1.096 20 residues pruned to eliminate duplicates Z: 13 11.083 1.828 0.487 0.770 1.000 0.583 CB 0.927 13 residues pruned to eliminate duplicates Z: 15 8.394 1.630 0.467 0.611 0.929 0.643 CB 0.909 15 residues pruned to eliminate duplicates Z: 8 9.143 1.791 0.730 0.759 0.857 0.714 CB 1.034 8 residues pruned to eliminate duplicates Z: 13 10.780 1.930 1.161 0.521 0.833 0.500 CB 0.877 Z: 6 7.360 1.690 1.124 0.535 0.800 0.400 N 1.108 5 residues pruned to eliminate duplicates Z: 6 2.085 1.532 0.242 0.389 0.800 0.200 CA 0.689 6 residues pruned to eliminate duplicates Z: 27 20.438 1.998 1.007 0.465 0.885 0.538 CB 1.170 30 residues pruned to eliminate duplicates Z: 6 6.494 1.684 0.440 0.455 1.000 0.600 C 1.253 6 residues pruned to eliminate duplicates Z: 29 18.066 1.939 0.827 0.454 0.857 0.607 CB 1.179 29 residues pruned to eliminate duplicates Z: 92 31.058 1.926 0.635 0.448 0.879 0.527 CB 1.240 154 residues pruned to eliminate duplicates Z: 6 3.905 1.476 0.600 0.351 0.800 0.400 N 1.086 Z: 6 3.408 1.562 0.655 0.437 0.600 0.600 CA 1.049 Z: 6 2.440 1.393 0.324 0.216 0.800 0.400 CA 1.033 Z: 6 4.594 1.385 0.662 0.433 1.000 0.400 N 0.957 4 residues pruned to eliminate duplicates Z: 6 2.562 1.358 0.331 0.350 1.000 0.800 CA 0.745 6 residues pruned to eliminate duplicates Z: 24 15.461 1.940 0.563 0.501 0.826 0.652 CB 1.286 14 residues pruned to eliminate duplicates Z: 6 2.968 1.709 0.662 0.100 0.800 0.400 CA 0.974 Z: 7 5.971 1.540 0.615 0.497 1.000 0.333 C 0.983 6 residues pruned to eliminate duplicates Z: 7 2.899 1.464 0.260 0.268 1.000 0.333 CB 0.836 7 residues pruned to eliminate duplicates Z: 16 22.104 2.141 0.618 0.599 1.000 0.467 CB 1.499 15 residues pruned to eliminate duplicates Z: 7 3.401 1.363 0.645 0.330 0.833 0.500 CA 0.895 7 residues pruned to eliminate duplicates Z: 32 28.726 2.080 0.785 0.489 0.935 0.548 CB 1.502 22 residues pruned to eliminate duplicates Z: 6 2.381 1.432 0.297 0.157 1.000 0.400 CA 0.872 6 residues pruned to eliminate duplicates Z: 17 19.610 2.046 0.997 0.469 0.875 0.438 CB 1.415 17 residues pruned to eliminate duplicates Z: 11 6.038 1.574 0.270 0.633 0.900 0.700 CB 0.936 11 residues pruned to eliminate duplicates Z: 10 4.846 1.669 0.078 0.663 0.889 0.778 CB 0.868 10 residues pruned to eliminate duplicates Z: 9 3.941 1.698 -0.005 0.609 0.875 0.750 CB 0.850 9 residues pruned to eliminate duplicates Z: 9 6.159 1.780 0.175 0.675 1.000 0.625 CB 0.886 9 residues pruned to eliminate duplicates Z: 18 8.743 1.588 0.571 0.598 0.941 0.588 CB 0.822 18 residues pruned to eliminate duplicates Z: 6 4.373 1.682 0.508 0.780 1.000 0.600 CB 0.603 6 residues pruned to eliminate duplicates Z: 16 10.182 1.764 0.556 0.615 0.867 0.467 CB 0.991 16 residues pruned to eliminate duplicates Z: 10 5.281 1.643 0.343 0.574 0.778 0.667 CB 0.954 10 residues pruned to eliminate duplicates Z: 39 22.429 1.936 0.682 0.385 0.921 0.526 CB 1.370 39 residues pruned to eliminate duplicates Z: 37 25.286 2.004 0.798 0.385 0.972 0.556 CB 1.358 36 residues pruned to eliminate duplicates 6 1.333 1.543 0.445 0.448 0.600 0.600 CB 0.470 ? Z: 9 9.544 1.548 0.733 0.617 0.875 0.875 N 1.287 9 residues pruned to eliminate duplicates Z: 10 9.007 1.868 0.660 0.538 0.889 0.778 CB 1.050 10 residues pruned to eliminate duplicates Z: 12 9.729 1.760 0.743 0.492 0.727 0.545 CB 1.326 12 residues pruned to eliminate duplicates Z: 11 13.314 1.955 0.938 0.651 0.900 0.700 CB 1.072 11 residues pruned to eliminate duplicates Z: 89 44.388 2.221 0.836 0.423 0.864 0.602 CB 1.456 89 residues pruned to eliminate duplicates Z: 12 9.860 1.986 0.745 0.546 0.818 0.545 CB 1.002 12 residues pruned to eliminate duplicates Z: 68 33.600 2.135 0.864 0.403 0.851 0.522 CB 1.343 68 residues pruned to eliminate duplicates Z: 25 19.054 2.054 0.803 0.348 0.917 0.667 CB 1.350 25 residues pruned to eliminate duplicates Z: 36 20.025 1.979 0.720 0.397 0.914 0.543 CB 1.213 36 residues pruned to eliminate duplicates Z: 12 13.613 2.125 0.588 0.326 1.000 0.727 CB 1.473 12 residues pruned to eliminate duplicates Z: 37 22.481 1.995 0.806 0.430 0.861 0.611 CB 1.298 37 residues pruned to eliminate duplicates Z: 15 8.464 1.990 0.553 0.199 0.857 0.571 CB 1.221 15 residues pruned to eliminate duplicates Z: 36 20.526 1.990 0.593 0.387 0.914 0.600 CB 1.350 36 residues pruned to eliminate duplicates Z: 36 18.348 1.993 0.690 0.353 0.857 0.571 CB 1.259 36 residues pruned to eliminate duplicates Z: 28 15.546 1.979 0.517 0.361 0.926 0.630 CB 1.250 28 residues pruned to eliminate duplicates Z: 24 12.872 1.980 0.582 0.411 0.870 0.565 CB 1.082 24 residues pruned to eliminate duplicates Z: 27 16.771 2.002 0.673 0.388 0.923 0.538 CB 1.198 28 residues pruned to eliminate duplicates Z: 6 5.317 1.839 0.185 0.328 1.000 0.400 CA 1.317 6 residues pruned to eliminate duplicates Z: 27 16.877 2.032 0.600 0.351 0.923 0.577 CB 1.296 27 residues pruned to eliminate duplicates Z: 52 23.711 2.014 0.700 0.363 0.882 0.608 CB 1.273 52 residues pruned to eliminate duplicates Z: 25 23.823 2.219 0.680 0.483 0.917 0.583 CB 1.448 25 residues pruned to eliminate duplicates Z: 40 23.170 2.115 0.649 0.339 0.897 0.513 CB 1.413 40 residues pruned to eliminate duplicates Z: 28 21.017 2.029 0.730 0.425 0.926 0.630 CB 1.346 28 residues pruned to eliminate duplicates Z: 36 24.522 2.045 0.682 0.467 0.943 0.657 CB 1.321 36 residues pruned to eliminate duplicates Z: 17 15.980 1.999 0.655 0.529 1.000 0.562 CB 1.173 17 residues pruned to eliminate duplicates Z: 29 16.986 2.043 0.548 0.349 0.893 0.643 CB 1.338 29 residues pruned to eliminate duplicates Z: 15 21.562 2.154 1.090 0.555 0.857 0.643 CB 1.415 15 residues pruned to eliminate duplicates Z: 16 15.615 1.977 0.716 0.503 0.867 0.667 CA 1.368 16 residues pruned to eliminate duplicates Z: 49 28.834 2.133 0.817 0.425 0.854 0.646 CB 1.359 49 residues pruned to eliminate duplicates Z: 23 28.030 2.279 0.762 0.473 0.909 0.545 CB 1.682 23 residues pruned to eliminate duplicates Z: 24 28.406 2.219 0.808 0.445 0.913 0.478 CA 1.712 24 residues pruned to eliminate duplicates Z: 25 26.922 2.196 0.883 0.447 0.875 0.542 CB 1.604 25 residues pruned to eliminate duplicates Z: 20 17.705 2.188 0.823 0.348 0.737 0.368 CB 1.630 20 residues pruned to eliminate duplicates Z: 26 30.982 2.233 0.969 0.482 0.920 0.480 CB 1.560 26 residues pruned to eliminate duplicates Z: 33 33.385 2.262 0.962 0.450 0.938 0.531 CB 1.494 33 residues pruned to eliminate duplicates Z: 25 28.375 2.196 1.075 0.454 0.875 0.583 CB 1.523 25 residues pruned to eliminate duplicates Z: 50 29.729 2.131 0.748 0.427 0.918 0.612 CB 1.339 49 residues pruned to eliminate duplicates Z: 6 5.015 1.834 0.628 0.380 0.800 0.600 CA 1.067 6 residues pruned to eliminate duplicates Z: 21 21.474 2.186 0.973 0.382 0.850 0.550 CB 1.485 21 residues pruned to eliminate duplicates Z: 50 29.557 2.103 0.776 0.413 0.918 0.612 CB 1.348 50 residues pruned to eliminate duplicates Z: 12 18.144 2.254 1.026 0.399 1.000 0.545 CB 1.334 12 residues pruned to eliminate duplicates Z: 11 11.153 2.049 0.766 0.461 0.900 0.700 CB 1.127 11 residues pruned to eliminate duplicates Z: 50 30.200 2.128 0.808 0.426 0.898 0.551 CB 1.348 50 residues pruned to eliminate duplicates Z: 69 41.259 2.229 0.829 0.436 0.912 0.471 CB 1.439 69 residues pruned to eliminate duplicates Z: 48 33.306 2.254 0.822 0.408 0.851 0.489 CB 1.530 48 residues pruned to eliminate duplicates Z: 13 16.897 1.995 0.774 0.425 0.917 0.417 CA 1.626 13 residues pruned to eliminate duplicates Z: 16 19.191 2.225 1.025 0.394 0.867 0.467 CB 1.419 16 residues pruned to eliminate duplicates Z: 47 31.594 2.291 0.719 0.422 0.891 0.391 CB 1.440 47 residues pruned to eliminate duplicates Z: 60 40.881 2.304 0.752 0.474 0.898 0.475 CB 1.507 60 residues pruned to eliminate duplicates Z: 72 38.397 2.220 0.706 0.426 0.873 0.394 CB 1.489 72 residues pruned to eliminate duplicates Z: 63 37.423 2.243 0.767 0.452 0.871 0.548 CB 1.446 63 residues pruned to eliminate duplicates Z: 57 34.283 2.210 0.793 0.420 0.893 0.446 CB 1.407 57 residues pruned to eliminate duplicates Z: 44 29.991 2.213 0.811 0.435 0.860 0.535 CB 1.418 44 residues pruned to eliminate duplicates Z: 67 39.071 2.196 0.784 0.518 0.864 0.470 CB 1.396 67 residues pruned to eliminate duplicates Z: 38 32.320 2.297 0.906 0.434 0.865 0.514 CB 1.502 38 residues pruned to eliminate duplicates Z: 49 30.633 2.244 0.846 0.439 0.833 0.438 CB 1.364 49 residues pruned to eliminate duplicates Z: 58 40.410 2.326 0.959 0.449 0.825 0.491 CB 1.501 58 residues pruned to eliminate duplicates Z: 19 18.747 2.133 1.009 0.426 0.889 0.389 CB 1.253 19 residues pruned to eliminate duplicates Z: 49 40.421 2.292 0.880 0.464 0.896 0.521 CB 1.567 49 residues pruned to eliminate duplicates Z: 32 28.712 2.349 0.674 0.515 0.871 0.516 CB 1.484 32 residues pruned to eliminate duplicates Z: 42 27.204 2.228 0.693 0.434 0.854 0.537 CB 1.412 42 residues pruned to eliminate duplicates Z: 48 29.714 2.248 0.683 0.454 0.851 0.447 CB 1.412 48 residues pruned to eliminate duplicates Z: 31 26.164 2.266 0.784 0.404 0.800 0.433 CB 1.633 31 residues pruned to eliminate duplicates Z: 14 12.203 2.188 0.639 0.409 0.769 0.462 CB 1.350 14 residues pruned to eliminate duplicates Z: 29 27.562 2.394 0.599 0.442 0.857 0.464 CB 1.685 29 residues pruned to eliminate duplicates Z: 60 24.879 2.136 0.549 0.429 0.814 0.407 CB 1.295 60 residues pruned to eliminate duplicates Z: 29 24.184 2.272 0.711 0.389 0.786 0.464 CB 1.684 29 residues pruned to eliminate duplicates Z: 49 34.646 2.271 0.753 0.458 0.875 0.438 CB 1.499 49 residues pruned to eliminate duplicates Z: 40 37.664 2.295 0.939 0.424 0.897 0.462 CB 1.635 40 residues pruned to eliminate duplicates Z: 30 19.775 2.194 0.609 0.321 0.828 0.414 CB 1.532 30 residues pruned to eliminate duplicates Z: 21 17.533 2.337 0.440 0.352 0.850 0.350 CB 1.608 21 residues pruned to eliminate duplicates Z: 29 22.495 2.334 0.488 0.390 0.857 0.464 CB 1.604 29 residues pruned to eliminate duplicates Z: 45 23.697 2.265 0.566 0.415 0.795 0.500 CB 1.384 45 residues pruned to eliminate duplicates Z: 48 36.098 2.289 0.706 0.444 0.915 0.511 CB 1.561 48 residues pruned to eliminate duplicates Z: 67 35.538 2.186 0.753 0.479 0.894 0.576 CB 1.304 67 residues pruned to eliminate duplicates Z: 30 26.420 2.247 0.825 0.449 0.828 0.517 CB 1.524 30 residues pruned to eliminate duplicates Z: 31 28.641 2.279 0.913 0.465 0.800 0.600 CB 1.554 31 residues pruned to eliminate duplicates Z: 32 30.574 2.331 0.749 0.474 0.839 0.516 CB 1.650 32 residues pruned to eliminate duplicates Z: 39 22.929 2.195 0.819 0.423 0.763 0.500 CB 1.322 39 residues pruned to eliminate duplicates Z: 48 38.308 2.262 0.929 0.500 0.894 0.574 CB 1.433 48 residues pruned to eliminate duplicates Z: 46 31.822 2.131 0.812 0.512 0.911 0.489 CB 1.333 46 residues pruned to eliminate duplicates Z: 40 36.602 2.293 1.062 0.440 0.872 0.564 CB 1.514 40 residues pruned to eliminate duplicates Z: 40 35.884 2.282 0.829 0.462 0.923 0.538 CB 1.550 40 residues pruned to eliminate duplicates Z: 50 34.422 2.225 0.813 0.480 0.878 0.633 CB 1.418 50 residues pruned to eliminate duplicates Z: 42 27.626 2.101 0.764 0.442 0.927 0.415 CB 1.334 42 residues pruned to eliminate duplicates Z: 52 41.399 2.264 0.854 0.496 0.941 0.529 CB 1.473 52 residues pruned to eliminate duplicates Z: 39 18.014 2.043 0.703 0.409 0.763 0.342 CB 1.211 39 residues pruned to eliminate duplicates Z: 48 40.769 2.288 0.877 0.508 0.915 0.574 CB 1.501 48 residues pruned to eliminate duplicates Z: 50 32.084 2.158 0.823 0.386 0.918 0.551 CB 1.432 28 residues pruned to eliminate duplicates Z: 7 3.512 1.720 0.836 0.212 0.833 0.500 CB 0.766 7 residues pruned to eliminate duplicates Z: 26 26.865 2.209 0.897 0.505 0.880 0.480 CB 1.450 26 residues pruned to eliminate duplicates Z: 29 27.787 2.191 0.870 0.475 0.893 0.464 CB 1.472 29 residues pruned to eliminate duplicates Z: 51 42.073 2.246 0.980 0.486 0.940 0.620 CB 1.444 51 residues pruned to eliminate duplicates Z: 44 32.977 2.225 0.771 0.489 0.884 0.535 CB 1.459 44 residues pruned to eliminate duplicates Z: 16 24.893 2.210 0.996 0.501 0.933 0.600 CA 1.560 16 residues pruned to eliminate duplicates Z: 50 40.596 2.273 0.913 0.511 0.959 0.510 CB 1.375 48 residues pruned to eliminate duplicates Z: 7 9.903 2.011 0.676 0.551 0.833 0.500 CA 1.370 7 residues pruned to eliminate duplicates Z: 37 24.533 2.139 0.854 0.426 0.806 0.417 CB 1.382 37 residues pruned to eliminate duplicates Z: 21 16.598 2.051 0.897 0.396 0.850 0.650 CB 1.253 21 residues pruned to eliminate duplicates Z: 34 22.314 2.059 0.750 0.424 0.909 0.455 CB 1.283 34 residues pruned to eliminate duplicates Z: 34 22.482 2.072 0.932 0.477 0.879 0.455 CB 1.139 34 residues pruned to eliminate duplicates Z: 69 37.825 2.178 0.867 0.452 0.882 0.471 CB 1.343 69 residues pruned to eliminate duplicates Z: 15 8.715 1.742 0.734 0.469 0.714 0.214 CA 1.114 15 residues pruned to eliminate duplicates Z: 11 6.118 1.770 0.587 0.459 0.800 0.400 CB 0.898 11 residues pruned to eliminate duplicates Z: 11 8.899 1.845 0.606 0.631 0.800 0.200 CB 1.049 11 residues pruned to eliminate duplicates Z: 13 8.547 1.801 0.647 0.599 0.917 0.500 CB 0.826 13 residues pruned to eliminate duplicates Z: 36 21.535 2.039 0.697 0.511 0.914 0.543 CB 1.138 36 residues pruned to eliminate duplicates Z: 38 19.503 1.966 0.755 0.451 0.838 0.486 CB 1.166 38 residues pruned to eliminate duplicates Z: 25 15.370 1.968 0.689 0.585 0.792 0.542 CB 1.099 25 residues pruned to eliminate duplicates Z: 17 15.230 1.868 0.830 0.500 0.875 0.562 CB 1.272 17 residues pruned to eliminate duplicates Z: 19 15.029 1.836 0.664 0.741 0.889 0.611 CB 1.051 19 residues pruned to eliminate duplicates Z: 19 14.638 1.924 0.658 0.651 0.833 0.556 CB 1.127 19 residues pruned to eliminate duplicates Z: 13 13.431 1.876 0.787 0.786 0.917 0.667 CB 0.981 13 residues pruned to eliminate duplicates Z: 23 21.800 2.025 0.751 0.597 0.909 0.727 CB 1.315 23 residues pruned to eliminate duplicates Z: 12 12.642 1.686 0.907 0.739 0.909 0.545 CA 1.053 12 residues pruned to eliminate duplicates Z: 25 14.886 1.848 0.887 0.553 0.750 0.500 CA 1.103 25 residues pruned to eliminate duplicates Z: 8 16.658 1.917 1.063 0.876 1.000 0.571 CB 1.157 8 residues pruned to eliminate duplicates Z: 20 14.031 1.822 0.522 0.701 0.947 0.421 CB 1.020 20 residues pruned to eliminate duplicates Z: 16 13.016 1.944 0.587 0.503 0.800 0.400 CB 1.359 16 residues pruned to eliminate duplicates Z: 16 10.646 1.729 0.641 0.569 0.933 0.467 CB 0.971 16 residues pruned to eliminate duplicates Z: 17 13.260 1.962 0.619 0.477 0.812 0.438 CB 1.314 17 residues pruned to eliminate duplicates Z: 11 9.318 1.888 0.525 0.466 0.900 0.500 CA 1.176 11 residues pruned to eliminate duplicates Z: 29 12.509 1.844 0.376 0.446 0.821 0.429 CB 1.198 29 residues pruned to eliminate duplicates Z: 40 26.699 2.043 0.630 0.409 0.872 0.385 CA 1.620 40 residues pruned to eliminate duplicates Z: 38 23.718 2.095 0.566 0.375 0.865 0.514 CA 1.571 38 residues pruned to eliminate duplicates Z: 15 9.385 1.829 0.432 0.509 0.857 0.571 CB 1.108 15 residues pruned to eliminate duplicates Z: 38 30.378 2.115 0.801 0.415 0.865 0.541 CA 1.657 39 residues pruned to eliminate duplicates Z: 7 8.565 1.653 0.721 0.626 1.000 0.667 CA 1.092 7 residues pruned to eliminate duplicates Z: 61 35.618 2.069 0.779 0.442 0.883 0.500 CB 1.502 60 residues pruned to eliminate duplicates Z: 6 7.747 1.554 1.247 0.407 1.000 0.800 CA 1.094 6 residues pruned to eliminate duplicates Z: 57 37.390 2.100 0.847 0.435 0.893 0.571 CB 1.544 57 residues pruned to eliminate duplicates Z: 41 27.776 2.066 0.705 0.397 0.900 0.575 CB 1.545 41 residues pruned to eliminate duplicates Z: 68 33.738 2.015 0.747 0.442 0.896 0.537 CB 1.388 68 residues pruned to eliminate duplicates Z: 28 20.672 2.119 0.483 0.373 0.889 0.593 CA 1.631 28 residues pruned to eliminate duplicates Z: 36 24.378 2.086 0.563 0.394 0.914 0.571 CB 1.546 36 residues pruned to eliminate duplicates Z: 52 25.755 2.017 0.511 0.396 0.922 0.549 CB 1.433 52 residues pruned to eliminate duplicates Z: 35 26.503 2.122 0.623 0.415 0.941 0.559 CB 1.533 35 residues pruned to eliminate duplicates Z: 36 28.687 2.106 0.740 0.416 0.914 0.571 CB 1.580 36 residues pruned to eliminate duplicates Z: 35 27.056 2.136 0.621 0.423 0.882 0.559 CB 1.646 35 residues pruned to eliminate duplicates Z: 91 36.345 2.034 0.674 0.440 0.889 0.533 CB 1.346 91 residues pruned to eliminate duplicates Z: 78 36.525 2.011 0.695 0.458 0.896 0.532 CB 1.422 78 residues pruned to eliminate duplicates Z: 41 27.328 2.052 0.631 0.445 0.900 0.625 CA 1.518 41 residues pruned to eliminate duplicates Z: 33 29.971 2.107 0.861 0.439 0.906 0.562 CB 1.589 33 residues pruned to eliminate duplicates Z: 40 23.902 2.008 0.622 0.406 0.897 0.564 CB 1.446 40 residues pruned to eliminate duplicates Z: 15 17.129 2.102 0.536 0.545 0.857 0.429 CA 1.584 15 residues pruned to eliminate duplicates Z: 60 31.780 2.039 0.757 0.405 0.898 0.542 CB 1.420 60 residues pruned to eliminate duplicates Z: 59 37.866 2.100 0.848 0.444 0.879 0.534 CB 1.544 59 residues pruned to eliminate duplicates Z: 38 28.365 2.114 0.676 0.465 0.865 0.649 CA 1.577 38 residues pruned to eliminate duplicates Z: 42 28.098 2.044 0.750 0.479 0.829 0.537 CB 1.512 42 residues pruned to eliminate duplicates Z: 92 34.115 2.026 0.652 0.428 0.846 0.571 CB 1.361 92 residues pruned to eliminate duplicates Z: 60 36.057 2.054 0.830 0.459 0.881 0.542 CB 1.479 60 residues pruned to eliminate duplicates Z: 59 37.378 2.060 0.779 0.461 0.931 0.603 CB 1.497 59 residues pruned to eliminate duplicates Z: 58 32.555 2.042 0.831 0.406 0.930 0.526 CB 1.369 58 residues pruned to eliminate duplicates Z: 20 19.567 2.046 1.159 0.418 0.895 0.526 CB 1.237 20 residues pruned to eliminate duplicates Z: 20 20.340 2.006 1.069 0.414 0.947 0.579 CB 1.299 20 residues pruned to eliminate duplicates Z: 19 25.359 2.070 1.114 0.461 1.000 0.556 CB 1.421 19 residues pruned to eliminate duplicates Z: 49 21.248 1.876 0.750 0.446 0.875 0.500 CB 1.128 49 residues pruned to eliminate duplicates Z: 20 19.298 1.975 1.060 0.426 0.947 0.526 CB 1.240 20 residues pruned to eliminate duplicates Z: 35 22.698 1.921 0.943 0.392 0.912 0.500 CB 1.282 35 residues pruned to eliminate duplicates Z: 39 19.570 1.878 0.702 0.409 0.895 0.474 CB 1.220 39 residues pruned to eliminate duplicates Z: 58 33.270 2.038 0.766 0.413 0.895 0.614 CB 1.498 58 residues pruned to eliminate duplicates Z: 18 21.129 1.933 1.060 0.465 0.941 0.471 CB 1.416 18 residues pruned to eliminate duplicates Z: 37 25.891 1.914 1.168 0.485 0.861 0.556 CB 1.226 37 residues pruned to eliminate duplicates Z: 35 25.269 1.937 0.962 0.496 0.882 0.706 CB 1.298 35 residues pruned to eliminate duplicates Z: 72 37.571 2.029 0.834 0.464 0.887 0.606 CB 1.400 72 residues pruned to eliminate duplicates Z: 20 17.605 1.953 0.821 0.482 0.895 0.526 CB 1.292 20 residues pruned to eliminate duplicates Z: 60 37.177 2.050 0.777 0.463 0.915 0.661 CB 1.508 60 residues pruned to eliminate duplicates Z: 37 27.494 1.965 0.869 0.411 0.861 0.556 CB 1.590 37 residues pruned to eliminate duplicates Z: 21 16.093 1.939 1.003 0.413 0.850 0.500 CB 1.194 21 residues pruned to eliminate duplicates Z: 39 19.173 1.876 0.729 0.432 0.816 0.474 CB 1.261 39 residues pruned to eliminate duplicates Z: 53 26.387 2.003 0.707 0.476 0.885 0.577 CB 1.239 53 residues pruned to eliminate duplicates Z: 12 6.775 1.743 0.772 0.355 0.727 0.636 CB 1.064 12 residues pruned to eliminate duplicates Z: 26 11.636 1.937 0.429 0.454 0.720 0.560 CB 1.224 26 residues pruned to eliminate duplicates Z: 68 35.028 2.035 0.803 0.425 0.866 0.552 CB 1.457 68 residues pruned to eliminate duplicates Z: 10 7.757 1.836 0.791 0.444 0.889 0.556 CB 0.937 10 residues pruned to eliminate duplicates Z: 17 8.361 1.721 0.724 0.382 0.750 0.375 CB 1.065 17 residues pruned to eliminate duplicates Z: 17 7.550 1.887 0.371 0.438 0.750 0.562 CB 1.037 17 residues pruned to eliminate duplicates Z: 31 20.018 2.084 0.623 0.507 0.900 0.567 CB 1.192 31 residues pruned to eliminate duplicates Z: 32 18.974 2.025 0.611 0.506 0.839 0.419 CB 1.238 32 residues pruned to eliminate duplicates Z: 33 18.361 2.008 0.580 0.487 0.875 0.594 CB 1.185 33 residues pruned to eliminate duplicates Z: 31 13.774 2.054 0.424 0.428 0.767 0.500 CB 1.208 31 residues pruned to eliminate duplicates Z: 17 12.571 1.863 0.507 0.554 0.938 0.688 CB 1.133 17 residues pruned to eliminate duplicates Z: 26 14.618 2.005 0.535 0.489 0.880 0.480 CB 1.092 26 residues pruned to eliminate duplicates Z: 16 10.117 1.872 0.477 0.473 0.867 0.600 CB 1.121 16 residues pruned to eliminate duplicates Z: 30 14.923 2.042 0.490 0.454 0.793 0.517 CB 1.204 30 residues pruned to eliminate duplicates Z: 30 19.577 2.070 0.526 0.489 0.931 0.517 CB 1.249 30 residues pruned to eliminate duplicates Z: 32 19.596 2.003 0.537 0.527 0.903 0.484 CB 1.233 32 residues pruned to eliminate duplicates Z: 34 14.164 2.018 0.440 0.440 0.758 0.424 CB 1.191 34 residues pruned to eliminate duplicates Z: 30 18.825 2.024 0.529 0.470 0.931 0.345 CB 1.251 30 residues pruned to eliminate duplicates Z: 32 18.128 2.025 0.620 0.468 0.871 0.452 CB 1.177 32 residues pruned to eliminate duplicates Z: 28 19.018 1.972 0.774 0.521 0.815 0.667 CB 1.258 28 residues pruned to eliminate duplicates Z: 33 23.275 2.003 0.949 0.485 0.906 0.594 CB 1.180 33 residues pruned to eliminate duplicates Z: 15 8.852 1.937 0.436 0.381 0.857 0.571 CB 1.127 15 residues pruned to eliminate duplicates Z: 30 23.919 2.080 0.652 0.542 0.966 0.552 CB 1.285 30 residues pruned to eliminate duplicates Z: 32 17.465 2.014 0.540 0.504 0.871 0.548 CB 1.157 32 residues pruned to eliminate duplicates Z: 21 18.723 2.064 0.759 0.551 0.900 0.650 CB 1.220 21 residues pruned to eliminate duplicates Z: 16 21.920 2.137 0.752 0.635 1.000 0.467 CB 1.331 16 residues pruned to eliminate duplicates Z: 30 18.541 2.013 0.657 0.495 0.828 0.586 CB 1.253 30 residues pruned to eliminate duplicates Z: 27 18.603 2.011 0.623 0.549 0.885 0.538 CB 1.205 25 residues pruned to eliminate duplicates Z: 6 4.644 1.503 0.539 0.471 1.000 0.800 CA 0.924 6 residues pruned to eliminate duplicates Z: 13 10.675 1.903 0.590 0.466 1.000 0.583 CB 1.054 10 residues pruned to eliminate duplicates Z: 6 5.167 1.929 0.136 0.495 1.000 0.000 CA 1.060 6 residues pruned to eliminate duplicates Z: 27 14.172 1.839 0.512 0.534 0.846 0.538 CB 1.142 27 residues pruned to eliminate duplicates Z: 25 13.343 1.883 0.585 0.413 0.917 0.500 CB 1.090 25 residues pruned to eliminate duplicates Z: 25 13.895 1.857 0.576 0.382 1.000 0.417 CB 1.099 25 residues pruned to eliminate duplicates Z: 24 10.320 1.814 0.509 0.435 0.826 0.565 CB 1.017 24 residues pruned to eliminate duplicates Z: 23 13.422 1.893 0.519 0.455 0.909 0.409 CB 1.146 23 residues pruned to eliminate duplicates Z: 41 23.373 1.989 0.585 0.541 0.950 0.700 CB 1.185 43 residues pruned to eliminate duplicates Z: 6 5.328 1.396 0.850 0.353 1.000 0.400 CB 1.082 6 residues pruned to eliminate duplicates Z: 16 8.744 1.733 0.419 0.553 0.867 0.533 CB 1.006 16 residues pruned to eliminate duplicates Z: 19 14.746 1.782 0.636 0.718 0.944 0.667 CB 1.036 29 residues pruned to eliminate duplicates Z: 9 7.881 1.683 0.536 0.868 1.000 0.750 CB 0.788 8 residues pruned to eliminate duplicates Z: 7 6.174 1.710 0.442 0.879 1.000 0.833 CB 0.741 7 residues pruned to eliminate duplicates Z: 8 5.810 1.740 0.418 0.910 1.000 1.000 CB 0.631 8 residues pruned to eliminate duplicates Z: 20 9.030 1.654 0.366 0.693 0.947 0.789 CB 0.812 20 residues pruned to eliminate duplicates Z: 19 7.722 1.754 0.419 0.622 0.833 0.667 CB 0.782 19 residues pruned to eliminate duplicates Z: 15 6.820 1.522 0.523 0.742 1.000 0.571 CB 0.633 15 residues pruned to eliminate duplicates Z: 23 12.680 1.895 0.552 0.441 0.864 0.455 CB 1.131 23 residues pruned to eliminate duplicates Z: 22 13.233 1.904 0.567 0.444 0.905 0.429 CB 1.134 22 residues pruned to eliminate duplicates Z: 23 14.184 1.914 0.445 0.464 0.955 0.455 CB 1.188 23 residues pruned to eliminate duplicates Z: 21 17.902 1.962 0.613 0.498 1.000 0.500 CB 1.268 23 residues pruned to eliminate duplicates Z: 6 5.220 1.657 0.291 0.435 1.000 0.600 CA 1.168 6 residues pruned to eliminate duplicates Z: 24 12.226 1.893 0.497 0.433 0.826 0.478 CB 1.167 24 residues pruned to eliminate duplicates Z: 18 13.288 1.948 0.573 0.499 0.882 0.471 CB 1.193 18 residues pruned to eliminate duplicates Z: 23 12.180 1.818 0.596 0.426 0.864 0.545 CB 1.120 23 residues pruned to eliminate duplicates Z: 16 16.936 1.975 0.602 0.555 0.933 0.600 CB 1.403 16 residues pruned to eliminate duplicates Z: 16 15.338 1.908 0.642 0.477 0.933 0.600 CB 1.387 16 residues pruned to eliminate duplicates Z: 27 18.717 1.900 0.506 0.533 0.962 0.500 CB 1.292 27 residues pruned to eliminate duplicates Z: 33 15.282 1.858 0.402 0.532 0.938 0.625 CB 1.072 33 residues pruned to eliminate duplicates Z: 16 12.042 1.885 0.675 0.402 0.867 0.533 CB 1.259 16 residues pruned to eliminate duplicates Z: 17 13.316 1.876 0.610 0.441 0.938 0.625 CB 1.250 17 residues pruned to eliminate duplicates Z: 20 16.926 2.016 0.683 0.506 0.895 0.632 CB 1.272 20 residues pruned to eliminate duplicates Z: 22 12.863 1.917 0.575 0.452 0.905 0.571 CB 1.080 22 residues pruned to eliminate duplicates Z: 21 16.497 1.986 0.585 0.499 0.900 0.600 CB 1.304 21 residues pruned to eliminate duplicates Z: 6 5.570 1.726 0.260 0.535 1.000 0.600 CA 1.106 6 residues pruned to eliminate duplicates Z: 21 15.839 1.954 0.682 0.461 0.900 0.450 CB 1.247 21 residues pruned to eliminate duplicates Z: 22 15.612 1.963 0.562 0.454 0.905 0.571 CB 1.287 22 residues pruned to eliminate duplicates 459 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 7 D: 130 E: 48 F: 6 G: 72 H: 26 I: 127 J: 31 CC for partial structure against native data = 39.79 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.402, Connect. = 0.685 for dens.mod. cycle 1 = 0.300, Contrast = 0.460, Connect. = 0.713 for dens.mod. cycle 2 = 0.300, Contrast = 0.544, Connect. = 0.746 for dens.mod. cycle 3 = 0.300, Contrast = 0.550, Connect. = 0.749 for dens.mod. cycle 4 = 0.300, Contrast = 0.558, Connect. = 0.752 for dens.mod. cycle 5 = 0.300, Contrast = 0.561, Connect. = 0.754 for dens.mod. cycle 6 = 0.300, Contrast = 0.564, Connect. = 0.756 for dens.mod. cycle 7 = 0.300, Contrast = 0.565, Connect. = 0.757 for dens.mod. cycle 8 = 0.300, Contrast = 0.566, Connect. = 0.758 for dens.mod. cycle 9 = 0.300, Contrast = 0.566, Connect. = 0.759 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2985 peaks > 0.5 sigma used to seed fragment search Space for about 617 unique residues taking solvent into account 579 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 31 23.904 2.258 0.703 0.413 0.733 0.433 CA 1.695 B: 13 14.059 2.198 0.191 0.371 0.917 0.500 CA 1.942 C: 63 32.185 2.180 0.628 0.415 0.887 0.468 CB 1.419 25 residues pruned to eliminate duplicates D: 43 29.358 2.268 0.668 0.478 0.905 0.452 CB 1.354 18 residues pruned to eliminate duplicates E: 15 19.783 2.184 0.712 0.525 0.786 0.571 CA 1.756 12 residues pruned to eliminate duplicates F: 43 35.783 2.304 0.768 0.493 0.905 0.595 CB 1.509 G: 27 27.955 2.327 0.606 0.468 0.962 0.538 CB 1.577 27 residues pruned to eliminate duplicates H: 95 48.810 2.212 0.796 0.490 0.904 0.543 CB 1.415 62 residues pruned to eliminate duplicates I: 9 13.856 1.984 0.691 0.498 1.000 0.750 CA 1.462 J: 29 32.046 2.253 0.868 0.499 0.929 0.607 CB 1.552 29 residues pruned to eliminate duplicates K: 27 24.624 2.117 0.846 0.505 0.808 0.500 CB 1.523 27 residues pruned to eliminate duplicates L: 26 20.729 2.092 0.642 0.390 0.880 0.600 CA 1.540 11 residues pruned to eliminate duplicates M: 45 27.399 2.056 0.811 0.468 0.818 0.523 CB 1.402 16 residues pruned to eliminate duplicates N: 11 8.250 1.679 0.645 0.429 0.800 0.500 C 1.271 11 residues pruned to eliminate duplicates O: 16 18.173 2.105 0.706 0.421 0.933 0.533 CB 1.520 P: 36 27.956 2.075 1.046 0.462 0.886 0.571 CB 1.306 14 residues pruned to eliminate duplicates Q: 100 44.735 2.175 0.816 0.478 0.889 0.586 CB 1.309 75 residues pruned to eliminate duplicates R: 62 36.243 2.193 0.821 0.436 0.885 0.525 CB 1.402 62 residues pruned to eliminate duplicates S: 37 26.982 2.218 0.724 0.433 0.861 0.556 CB 1.464 37 residues pruned to eliminate duplicates T: 31 23.890 2.186 0.696 0.426 0.867 0.500 CB 1.466 31 residues pruned to eliminate duplicates U: 6 8.103 1.631 1.181 0.820 0.800 0.400 N 0.965 6 residues pruned to eliminate duplicates V: 40 28.550 2.137 0.963 0.461 0.846 0.564 CB 1.341 40 residues pruned to eliminate duplicates W: 47 37.322 2.288 0.851 0.487 0.870 0.565 CB 1.514 47 residues pruned to eliminate duplicates X: 12 11.699 2.091 0.634 0.418 0.818 0.455 CB 1.375 12 residues pruned to eliminate duplicates Y: 40 29.639 2.126 0.817 0.413 0.949 0.667 CB 1.418 25 residues pruned to eliminate duplicates Z: 86 38.652 2.192 0.770 0.460 0.859 0.506 CB 1.311 86 residues pruned to eliminate duplicates Z: 35 28.435 2.111 0.886 0.501 0.882 0.588 CB 1.387 35 residues pruned to eliminate duplicates Z: 39 33.019 2.210 0.906 0.481 0.921 0.553 CB 1.407 39 residues pruned to eliminate duplicates Z: 62 32.681 2.270 0.784 0.352 0.803 0.426 CB 1.509 62 residues pruned to eliminate duplicates Z: 53 27.099 2.229 0.614 0.382 0.827 0.442 CB 1.432 53 residues pruned to eliminate duplicates Z: 16 14.081 1.911 0.580 0.524 0.867 0.667 CB 1.356 Z: 14 10.243 1.979 0.595 0.486 0.692 0.308 CB 1.318 Z: 32 27.799 2.219 0.886 0.401 0.806 0.516 CB 1.641 32 residues pruned to eliminate duplicates Z: 75 44.898 2.263 0.842 0.472 0.932 0.514 CB 1.381 75 residues pruned to eliminate duplicates Z: 31 29.332 2.326 0.704 0.495 0.867 0.567 CB 1.566 31 residues pruned to eliminate duplicates Z: 65 33.803 2.029 0.722 0.423 0.906 0.656 CB 1.446 69 residues pruned to eliminate duplicates Z: 51 41.068 2.353 0.896 0.487 0.900 0.600 CB 1.466 50 residues pruned to eliminate duplicates Z: 10 8.399 1.882 0.479 0.340 0.889 0.556 CB 1.347 9 residues pruned to eliminate duplicates Z: 14 13.923 2.097 0.821 0.338 0.846 0.538 CB 1.426 14 residues pruned to eliminate duplicates Z: 16 15.539 1.944 1.040 0.536 0.800 0.667 CB 1.221 16 residues pruned to eliminate duplicates Z: 59 24.681 1.945 0.651 0.468 0.862 0.552 CB 1.210 30 residues pruned to eliminate duplicates Z: 27 21.699 2.207 0.666 0.459 0.731 0.577 CB 1.651 27 residues pruned to eliminate duplicates Z: 49 25.845 2.047 0.724 0.417 0.896 0.625 CB 1.287 40 residues pruned to eliminate duplicates Z: 52 35.898 2.199 0.768 0.462 0.902 0.471 CB 1.490 52 residues pruned to eliminate duplicates Z: 83 38.437 2.167 0.741 0.415 0.927 0.500 CB 1.326 83 residues pruned to eliminate duplicates Z: 62 40.207 2.215 0.910 0.459 0.869 0.557 CB 1.460 63 residues pruned to eliminate duplicates Z: 24 21.073 2.143 0.716 0.522 0.826 0.652 CB 1.416 24 residues pruned to eliminate duplicates Z: 8 6.914 1.959 0.141 0.487 1.000 0.714 CB 1.184 8 residues pruned to eliminate duplicates Z: 31 21.720 2.211 0.651 0.381 0.767 0.433 CB 1.609 31 residues pruned to eliminate duplicates Z: 35 33.537 2.147 1.067 0.459 0.941 0.618 CB 1.435 35 residues pruned to eliminate duplicates Z: 69 33.221 2.010 0.794 0.411 0.882 0.588 CB 1.389 69 residues pruned to eliminate duplicates Z: 22 12.666 1.843 0.574 0.533 0.810 0.524 CB 1.140 Z: 72 34.823 2.000 0.710 0.466 0.901 0.577 CB 1.388 73 residues pruned to eliminate duplicates Z: 59 36.544 2.075 0.747 0.421 0.931 0.552 CB 1.542 59 residues pruned to eliminate duplicates Z: 13 11.400 1.951 0.624 0.376 0.833 0.250 CB 1.422 13 residues pruned to eliminate duplicates Z: 13 10.124 1.918 0.476 0.266 0.917 0.417 CB 1.469 Z: 7 9.139 2.031 0.274 0.475 1.000 0.500 CB 1.480 7 residues pruned to eliminate duplicates Z: 16 16.698 1.950 0.584 0.530 0.933 0.400 CA 1.452 16 residues pruned to eliminate duplicates Z: 33 35.282 2.333 0.819 0.565 0.938 0.594 CB 1.473 33 residues pruned to eliminate duplicates Z: 16 10.347 1.949 0.542 0.486 0.733 0.467 CB 1.229 15 residues pruned to eliminate duplicates Z: 54 21.343 1.931 0.723 0.471 0.755 0.566 CB 1.203 54 residues pruned to eliminate duplicates Z: 26 18.867 2.106 0.891 0.431 0.840 0.440 CB 1.212 26 residues pruned to eliminate duplicates Z: 15 10.065 1.918 0.492 0.469 0.786 0.571 CB 1.234 15 residues pruned to eliminate duplicates Z: 88 40.008 2.160 0.724 0.474 0.897 0.483 CB 1.320 88 residues pruned to eliminate duplicates Z: 24 18.952 2.035 0.640 0.357 0.957 0.609 CB 1.444 24 residues pruned to eliminate duplicates Z: 23 34.753 2.320 0.799 0.595 1.000 0.682 CB 1.621 23 residues pruned to eliminate duplicates Z: 100 42.284 2.172 0.804 0.472 0.869 0.485 CB 1.284 100 residues pruned to eliminate duplicates Z: 18 19.849 1.895 0.887 0.505 1.000 0.471 CB 1.340 18 residues pruned to eliminate duplicates Z: 16 16.394 2.078 0.494 0.577 0.933 0.467 CB 1.356 16 residues pruned to eliminate duplicates Z: 71 34.421 1.989 0.793 0.426 0.900 0.571 CB 1.385 72 residues pruned to eliminate duplicates Z: 49 28.880 2.149 0.687 0.423 0.896 0.542 CB 1.391 49 residues pruned to eliminate duplicates Z: 9 10.723 1.696 0.883 0.647 0.875 0.750 N 1.183 Z: 18 19.564 2.124 0.800 0.586 0.882 0.647 CB 1.295 18 residues pruned to eliminate duplicates Z: 52 29.442 2.196 0.747 0.450 0.824 0.451 CB 1.373 52 residues pruned to eliminate duplicates Z: 38 27.323 2.186 0.775 0.460 0.838 0.486 CB 1.440 38 residues pruned to eliminate duplicates Z: 52 21.622 1.927 0.671 0.375 0.824 0.431 CB 1.305 115 residues pruned to eliminate duplicates Z: 14 12.906 1.844 0.738 0.482 0.769 0.462 CB 1.479 14 residues pruned to eliminate duplicates Z: 29 17.929 2.040 0.425 0.485 0.929 0.393 CB 1.275 29 residues pruned to eliminate duplicates Z: 48 37.563 2.256 0.870 0.467 0.915 0.489 CB 1.468 48 residues pruned to eliminate duplicates Z: 25 25.217 2.119 0.889 0.456 0.917 0.500 CB 1.468 25 residues pruned to eliminate duplicates Z: 25 22.394 2.091 0.785 0.461 0.917 0.542 CB 1.391 24 residues pruned to eliminate duplicates Z: 43 28.889 2.236 0.765 0.453 0.905 0.571 CB 1.310 43 residues pruned to eliminate duplicates Z: 7 11.471 1.876 0.809 0.898 1.000 0.833 CB 0.987 7 residues pruned to eliminate duplicates Z: 58 36.082 2.231 0.717 0.502 0.895 0.509 CB 1.392 58 residues pruned to eliminate duplicates Z: 29 19.148 1.983 0.879 0.422 0.857 0.607 CB 1.229 29 residues pruned to eliminate duplicates Z: 50 35.980 2.247 0.807 0.433 0.959 0.510 CB 1.415 50 residues pruned to eliminate duplicates Z: 60 35.118 2.180 0.703 0.463 0.898 0.492 CB 1.423 60 residues pruned to eliminate duplicates Z: 47 22.878 1.993 0.627 0.440 0.848 0.413 CB 1.305 30 residues pruned to eliminate duplicates Z: 41 22.863 2.053 0.576 0.415 0.825 0.525 CB 1.481 40 residues pruned to eliminate duplicates Z: 17 16.988 1.922 0.682 0.545 0.938 0.562 CB 1.341 17 residues pruned to eliminate duplicates Z: 8 12.575 1.840 1.042 0.857 1.000 0.714 CB 0.932 Z: 44 32.742 2.290 0.842 0.459 0.860 0.581 CB 1.434 44 residues pruned to eliminate duplicates Z: 47 33.184 2.126 0.844 0.435 0.870 0.587 CB 1.536 Z: 23 17.996 1.958 0.902 0.419 0.909 0.500 CB 1.233 24 residues pruned to eliminate duplicates Z: 22 16.140 1.943 0.591 0.529 0.857 0.667 CB 1.292 23 residues pruned to eliminate duplicates Z: 20 16.902 1.917 0.554 0.551 0.842 0.579 CB 1.471 67 residues pruned to eliminate duplicates Z: 38 23.041 2.048 0.741 0.399 0.892 0.514 CB 1.325 38 residues pruned to eliminate duplicates Z: 19 12.042 1.902 0.724 0.430 0.833 0.611 CB 1.117 13 residues pruned to eliminate duplicates Z: 40 32.218 2.235 0.766 0.462 0.897 0.590 CB 1.514 31 residues pruned to eliminate duplicates Z: 8 7.469 1.642 0.659 0.420 1.000 0.571 CA 1.126 8 residues pruned to eliminate duplicates Z: 15 10.356 1.816 0.682 0.512 0.786 0.429 CA 1.140 15 residues pruned to eliminate duplicates Z: 29 32.920 2.220 1.173 0.530 0.929 0.571 CB 1.348 29 residues pruned to eliminate duplicates Z: 36 21.384 2.059 0.706 0.499 0.800 0.543 CB 1.288 36 residues pruned to eliminate duplicates Z: 23 16.808 1.962 0.554 0.505 0.818 0.636 CB 1.430 22 residues pruned to eliminate duplicates Z: 24 15.477 2.105 0.744 0.320 0.826 0.391 CB 1.297 24 residues pruned to eliminate duplicates Z: 10 13.593 2.024 0.829 0.649 0.778 0.444 CB 1.369 Z: 88 37.342 2.134 0.714 0.449 0.874 0.563 CB 1.320 88 residues pruned to eliminate duplicates Z: 13 14.491 2.156 0.853 0.434 0.750 0.500 CB 1.494 13 residues pruned to eliminate duplicates Z: 35 32.517 2.271 0.822 0.497 0.941 0.618 CB 1.435 43 residues pruned to eliminate duplicates Z: 7 5.487 1.984 0.691 0.245 0.833 0.500 CA 1.075 Z: 12 11.282 1.608 0.789 0.494 1.000 0.636 CA 1.190 Z: 21 16.929 2.178 0.448 0.408 0.850 0.550 CB 1.554 21 residues pruned to eliminate duplicates Z: 56 39.488 2.265 0.872 0.415 0.927 0.582 CB 1.481 56 residues pruned to eliminate duplicates Z: 28 15.538 1.850 0.816 0.412 0.815 0.630 CB 1.197 28 residues pruned to eliminate duplicates Z: 75 34.975 2.025 0.699 0.437 0.919 0.541 CB 1.372 105 residues pruned to eliminate duplicates Z: 8 11.185 1.931 0.694 0.574 1.000 0.857 CB 1.204 8 residues pruned to eliminate duplicates Z: 12 8.000 1.907 0.628 0.564 0.636 0.364 CB 1.148 12 residues pruned to eliminate duplicates Z: 29 19.489 1.951 0.842 0.393 0.964 0.536 CB 1.190 29 residues pruned to eliminate duplicates Z: 31 21.840 2.027 0.641 0.491 0.967 0.500 CB 1.251 Z: 34 29.303 2.075 0.791 0.513 0.909 0.606 CB 1.490 Z: 9 9.306 1.826 0.621 0.495 0.875 0.625 CA 1.276 10 residues pruned to eliminate duplicates Z: 6 3.159 1.395 0.270 0.760 1.000 0.600 CA 0.633 Z: 7 2.996 1.782 0.029 0.402 0.667 0.667 N 1.109 Z: 59 35.776 2.096 0.722 0.456 0.879 0.603 CB 1.548 99 residues pruned to eliminate duplicates Z: 48 29.659 2.199 0.714 0.432 0.894 0.511 CB 1.378 48 residues pruned to eliminate duplicates Z: 27 30.202 2.310 0.833 0.481 0.885 0.615 CB 1.612 27 residues pruned to eliminate duplicates Z: 18 13.140 2.127 0.748 0.378 0.765 0.471 CB 1.277 18 residues pruned to eliminate duplicates Z: 26 26.921 2.110 0.862 0.509 0.920 0.760 CB 1.476 26 residues pruned to eliminate duplicates Z: 7 6.158 1.551 0.366 0.785 1.000 0.667 CA 0.924 Z: 23 14.310 1.811 0.573 0.492 0.909 0.591 CB 1.187 Z: 13 11.650 1.851 0.487 0.375 0.917 0.500 CB 1.524 13 residues pruned to eliminate duplicates Z: 34 20.901 1.840 0.786 0.414 0.909 0.576 CB 1.332 10 residues pruned to eliminate duplicates Z: 26 21.121 2.140 0.615 0.393 0.880 0.560 CA 1.556 Z: 13 10.035 1.745 0.608 0.412 0.833 0.583 CB 1.358 13 residues pruned to eliminate duplicates Z: 14 13.277 1.970 0.676 0.575 0.923 0.769 CB 1.124 9 residues pruned to eliminate duplicates Z: 6 3.504 1.643 0.130 0.298 1.000 0.800 N 1.058 6 residues pruned to eliminate duplicates Z: 7 9.364 2.078 0.480 0.609 0.833 0.667 CA 1.345 7 residues pruned to eliminate duplicates Z: 8 8.242 1.782 0.390 0.871 1.000 0.857 CB 0.917 7 residues pruned to eliminate duplicates Z: 31 22.355 1.953 0.683 0.445 0.933 0.567 CB 1.408 31 residues pruned to eliminate duplicates Z: 6 3.271 1.777 0.453 0.454 0.600 0.600 CA 0.990 6 residues pruned to eliminate duplicates Z: 55 33.313 2.046 1.053 0.451 0.870 0.481 CB 1.304 55 residues pruned to eliminate duplicates Z: 48 29.476 2.179 0.839 0.473 0.830 0.532 CB 1.329 48 residues pruned to eliminate duplicates Z: 17 12.408 2.031 0.717 0.357 0.812 0.500 CB 1.278 17 residues pruned to eliminate duplicates Z: 6 8.362 1.992 0.239 0.436 1.000 0.600 N 1.620 Z: 49 27.808 2.010 0.632 0.445 0.896 0.604 CB 1.445 33 residues pruned to eliminate duplicates Z: 8 10.050 1.876 0.730 0.837 1.000 0.714 CB 0.875 8 residues pruned to eliminate duplicates Z: 12 4.305 1.737 -0.085 0.364 0.818 0.545 CB 1.155 7 residues pruned to eliminate duplicates Z: 19 9.588 1.751 0.435 0.327 0.889 0.556 CA 1.224 8 residues pruned to eliminate duplicates Z: 47 38.995 2.269 0.738 0.519 0.957 0.609 CB 1.496 82 residues pruned to eliminate duplicates Z: 72 36.727 2.015 0.688 0.484 0.915 0.648 CB 1.422 71 residues pruned to eliminate duplicates Z: 7 6.541 1.742 1.348 0.653 0.833 0.667 CB 0.679 Z: 20 23.075 2.155 0.915 0.523 0.895 0.684 CB 1.402 20 residues pruned to eliminate duplicates Z: 10 6.806 1.832 0.846 0.341 0.667 0.222 CB 1.197 10 residues pruned to eliminate duplicates Z: 29 11.479 1.842 0.560 0.389 0.893 0.464 CB 0.951 29 residues pruned to eliminate duplicates Z: 19 11.240 1.912 0.324 0.451 0.889 0.444 CB 1.237 19 residues pruned to eliminate duplicates Z: 13 11.668 1.923 0.800 0.419 0.833 0.583 CB 1.270 13 residues pruned to eliminate duplicates Z: 8 13.881 1.856 0.830 0.876 1.000 0.857 CB 1.123 8 residues pruned to eliminate duplicates Z: 60 32.614 2.026 0.794 0.433 0.864 0.644 CB 1.449 47 residues pruned to eliminate duplicates Z: 18 7.183 1.764 0.266 0.448 0.824 0.471 CA 0.999 Z: 69 31.433 2.162 0.644 0.425 0.868 0.485 CB 1.336 69 residues pruned to eliminate duplicates Z: 12 7.767 1.710 0.574 0.363 0.818 0.455 CB 1.232 12 residues pruned to eliminate duplicates Z: 15 9.646 1.893 0.574 0.480 0.786 0.357 CB 1.125 15 residues pruned to eliminate duplicates Z: 11 10.011 1.756 0.770 0.778 0.900 0.900 CB 0.885 11 residues pruned to eliminate duplicates Z: 6 4.782 1.545 0.225 0.482 1.000 0.600 CB 1.151 Z: 62 38.666 2.234 0.923 0.454 0.836 0.475 CB 1.444 62 residues pruned to eliminate duplicates Z: 40 27.490 2.114 0.616 0.415 0.872 0.487 CB 1.614 100 residues pruned to eliminate duplicates Z: 8 3.988 1.493 0.337 0.212 0.857 0.429 CB 1.238 8 residues pruned to eliminate duplicates Z: 11 5.403 1.850 0.228 0.340 0.800 0.500 CB 1.119 11 residues pruned to eliminate duplicates Z: 17 22.208 2.075 0.738 0.571 0.938 0.562 CA 1.532 17 residues pruned to eliminate duplicates Z: 32 13.441 1.863 0.512 0.453 0.806 0.355 CB 1.115 17 residues pruned to eliminate duplicates Z: 14 5.184 1.565 0.130 0.363 0.846 0.462 CB 1.113 Z: 6 6.755 1.421 0.802 0.785 0.800 0.800 CA 1.148 6 residues pruned to eliminate duplicates Z: 58 33.347 2.069 0.835 0.420 0.877 0.579 CB 1.441 58 residues pruned to eliminate duplicates Z: 33 27.382 2.243 0.781 0.461 0.844 0.562 CB 1.494 33 residues pruned to eliminate duplicates Z: 22 16.095 1.819 0.637 0.440 0.905 0.571 CB 1.387 22 residues pruned to eliminate duplicates Z: 43 37.934 2.154 0.922 0.454 0.952 0.667 CB 1.556 Z: 79 40.775 2.170 0.889 0.436 0.885 0.615 CB 1.360 79 residues pruned to eliminate duplicates Z: 19 14.195 1.786 0.860 0.493 0.833 0.667 CB 1.217 19 residues pruned to eliminate duplicates Z: 23 13.558 1.879 0.581 0.483 0.864 0.636 CB 1.146 20 residues pruned to eliminate duplicates Z: 54 37.309 2.223 0.790 0.442 0.962 0.491 CB 1.421 54 residues pruned to eliminate duplicates Z: 10 13.219 2.100 0.822 0.352 1.000 0.444 CB 1.352 10 residues pruned to eliminate duplicates Z: 14 15.400 1.894 0.749 0.532 0.923 0.615 CA 1.354 14 residues pruned to eliminate duplicates Z: 16 15.144 2.045 0.586 0.477 0.867 0.400 CB 1.424 16 residues pruned to eliminate duplicates Z: 7 4.845 1.737 0.839 0.546 0.667 0.667 N 0.888 Z: 16 9.415 1.821 0.638 0.275 0.933 0.467 CB 1.126 16 residues pruned to eliminate duplicates Z: 9 10.742 1.854 0.765 0.704 0.875 0.250 CA 1.102 9 residues pruned to eliminate duplicates Z: 16 10.177 1.777 0.437 0.383 0.933 0.600 CB 1.249 16 residues pruned to eliminate duplicates Z: 10 13.817 2.038 0.830 0.569 0.889 0.556 CA 1.300 10 residues pruned to eliminate duplicates Z: 24 20.690 1.980 0.867 0.477 0.826 0.609 CB 1.445 24 residues pruned to eliminate duplicates Z: 27 18.264 1.900 0.858 0.457 0.885 0.462 CB 1.198 27 residues pruned to eliminate duplicates Z: 24 15.985 1.852 0.629 0.479 0.913 0.609 CB 1.235 3 residues pruned to eliminate duplicates Z: 9 3.965 1.361 0.493 0.351 0.875 0.375 CA 0.927 Z: 29 23.306 2.093 0.712 0.418 0.893 0.536 CA 1.499 25 residues pruned to eliminate duplicates Z: 12 14.494 1.956 0.553 0.370 1.000 0.545 CB 1.654 12 residues pruned to eliminate duplicates Z: 7 5.808 1.688 0.584 0.806 1.000 0.667 CB 0.679 Z: 22 18.823 1.921 0.704 0.588 0.905 0.667 CB 1.275 22 residues pruned to eliminate duplicates Z: 63 36.028 2.105 0.920 0.495 0.887 0.548 CB 1.283 66 residues pruned to eliminate duplicates Z: 43 31.882 2.276 0.781 0.478 0.881 0.619 CB 1.409 43 residues pruned to eliminate duplicates Z: 11 24.814 2.237 0.880 0.652 0.900 0.800 CA 1.800 Z: 13 7.520 1.584 0.609 0.371 0.917 0.583 CB 1.067 Z: 12 6.302 1.537 0.561 0.451 0.909 0.455 CA 0.916 7 residues pruned to eliminate duplicates Z: 32 17.812 1.851 0.660 0.468 0.871 0.613 CB 1.235 32 residues pruned to eliminate duplicates Z: 26 16.897 1.928 0.658 0.529 0.920 0.560 CB 1.116 26 residues pruned to eliminate duplicates Z: 7 4.564 1.661 0.622 0.823 1.000 0.333 CB 0.523 7 residues pruned to eliminate duplicates Z: 34 21.540 2.035 0.628 0.442 0.848 0.545 CB 1.416 36 residues pruned to eliminate duplicates Z: 8 3.612 1.425 0.284 0.343 0.857 0.429 C 1.032 8 residues pruned to eliminate duplicates Z: 12 4.007 1.764 0.262 0.259 0.727 0.455 CB 0.984 12 residues pruned to eliminate duplicates Z: 8 5.324 1.827 0.207 0.503 1.000 0.714 CB 0.910 8 residues pruned to eliminate duplicates Z: 8 13.422 1.832 0.831 0.896 1.000 1.000 CB 1.084 8 residues pruned to eliminate duplicates Z: 19 13.742 1.837 0.584 0.507 0.889 0.500 CA 1.244 19 residues pruned to eliminate duplicates Z: 48 27.847 2.134 0.729 0.452 0.851 0.617 CB 1.359 48 residues pruned to eliminate duplicates Z: 8 8.259 1.951 0.572 0.448 0.857 0.286 CB 1.252 8 residues pruned to eliminate duplicates Z: 25 17.715 2.018 0.688 0.501 0.875 0.625 CB 1.212 25 residues pruned to eliminate duplicates Z: 8 11.440 1.738 0.819 0.820 1.000 0.857 CB 1.036 Z: 6 3.543 1.728 0.465 0.838 1.000 1.000 CB 0.468 Z: 6 10.369 1.632 0.956 0.750 1.000 0.800 O 1.162 Z: 7 7.426 1.845 0.595 0.603 0.833 0.500 CB 1.120 Z: 13 16.439 1.970 0.697 0.527 1.000 0.500 CB 1.382 13 residues pruned to eliminate duplicates Z: 33 12.222 1.646 0.537 0.308 0.875 0.469 CB 1.208 33 residues pruned to eliminate duplicates Z: 17 10.065 1.795 0.455 0.464 0.875 0.500 CB 1.142 17 residues pruned to eliminate duplicates Z: 6 4.339 1.786 0.829 0.455 0.800 0.600 CB 0.778 6 residues pruned to eliminate duplicates Z: 13 9.151 2.060 0.518 0.391 0.833 0.750 CB 1.138 13 residues pruned to eliminate duplicates Z: 13 11.086 1.960 0.505 0.347 0.917 0.583 CB 1.397 13 residues pruned to eliminate duplicates Z: 16 8.260 1.762 0.903 0.428 0.733 0.600 CB 0.934 16 residues pruned to eliminate duplicates Z: 6 2.758 1.585 0.701 0.360 0.800 0.400 CB 0.665 6 residues pruned to eliminate duplicates Z: 7 8.085 1.846 0.563 0.891 1.000 0.833 CB 0.822 Z: 24 17.178 2.048 0.594 0.562 0.870 0.652 CB 1.187 24 residues pruned to eliminate duplicates Z: 37 18.187 1.755 0.582 0.458 0.889 0.556 CB 1.283 33 residues pruned to eliminate duplicates Z: 10 9.733 1.941 0.656 0.542 0.778 0.667 CB 1.245 10 residues pruned to eliminate duplicates Z: 61 33.271 2.124 0.784 0.436 0.917 0.517 CB 1.321 61 residues pruned to eliminate duplicates Z: 40 28.216 2.142 0.910 0.504 0.897 0.590 CB 1.225 40 residues pruned to eliminate duplicates Z: 16 11.145 1.921 0.663 0.534 0.800 0.400 CB 1.089 16 residues pruned to eliminate duplicates Z: 19 15.774 1.974 0.581 0.546 0.944 0.556 CB 1.206 19 residues pruned to eliminate duplicates Z: 9 9.273 1.878 0.540 0.337 0.875 0.500 CB 1.549 9 residues pruned to eliminate duplicates Z: 8 3.886 1.773 -0.147 0.352 1.000 0.429 CB 1.139 8 residues pruned to eliminate duplicates Z: 9 4.749 1.531 0.161 0.642 1.000 0.750 CB 0.827 9 residues pruned to eliminate duplicates Z: 7 8.907 1.709 1.345 0.703 0.833 0.833 CB 0.905 7 residues pruned to eliminate duplicates Z: 17 18.358 2.041 0.697 0.456 0.938 0.375 CB 1.477 17 residues pruned to eliminate duplicates Z: 7 4.883 1.479 0.711 0.727 0.833 0.667 N 0.771 Z: 15 11.089 1.808 0.613 0.341 0.857 0.643 CB 1.409 15 residues pruned to eliminate duplicates Z: 6 6.785 1.405 1.342 0.695 0.800 0.400 N 0.964 Z: 16 5.334 1.648 0.154 0.322 0.800 0.467 CB 1.102 16 residues pruned to eliminate duplicates Z: 30 18.321 2.001 0.552 0.502 0.828 0.586 CB 1.321 30 residues pruned to eliminate duplicates Z: 16 9.509 1.877 0.577 0.342 0.800 0.533 CB 1.232 16 residues pruned to eliminate duplicates Z: 7 5.523 1.648 0.644 0.574 0.833 0.833 CB 0.930 Z: 18 22.668 2.261 0.721 0.526 0.882 0.529 CB 1.560 18 residues pruned to eliminate duplicates Z: 8 7.342 1.638 0.709 0.550 1.000 0.714 CB 0.944 Z: 20 13.424 1.940 0.743 0.477 0.895 0.632 CB 1.042 20 residues pruned to eliminate duplicates Z: 7 7.027 1.812 0.753 0.549 0.833 0.500 CB 1.033 7 residues pruned to eliminate duplicates Z: 14 8.712 1.665 0.352 0.596 0.923 0.615 CB 1.061 16 residues pruned to eliminate duplicates Z: 33 26.707 2.301 0.674 0.482 0.844 0.469 CB 1.479 33 residues pruned to eliminate duplicates Z: 6 9.042 1.724 1.402 0.718 1.000 0.600 CB 0.802 6 residues pruned to eliminate duplicates Z: 32 17.688 1.893 0.496 0.547 0.903 0.516 CB 1.186 32 residues pruned to eliminate duplicates Z: 11 11.502 1.924 0.669 0.629 0.900 0.700 CB 1.115 11 residues pruned to eliminate duplicates Z: 9 7.494 1.860 0.079 0.656 1.000 0.250 CB 1.142 9 residues pruned to eliminate duplicates Z: 22 15.167 1.865 0.875 0.380 0.762 0.524 CB 1.411 22 residues pruned to eliminate duplicates Z: 8 7.383 1.715 0.669 0.635 0.857 0.714 CB 1.002 8 residues pruned to eliminate duplicates Z: 13 23.468 2.185 1.097 0.577 0.833 0.500 CB 1.647 13 residues pruned to eliminate duplicates Z: 8 11.845 2.133 0.429 0.592 1.000 0.857 CB 1.346 8 residues pruned to eliminate duplicates Z: 11 7.592 1.991 0.467 0.519 0.800 0.200 CB 1.008 11 residues pruned to eliminate duplicates Z: 7 9.492 1.590 0.577 0.841 1.000 0.667 CA 1.153 Z: 63 36.736 2.153 0.918 0.466 0.903 0.548 CB 1.295 63 residues pruned to eliminate duplicates Z: 10 4.441 1.489 0.083 0.499 1.000 0.778 CB 0.919 11 residues pruned to eliminate duplicates Z: 22 13.705 1.793 0.479 0.449 0.857 0.524 CB 1.387 22 residues pruned to eliminate duplicates Z: 22 11.448 1.747 0.616 0.405 0.762 0.524 CB 1.283 22 residues pruned to eliminate duplicates Z: 19 15.530 2.160 0.743 0.314 0.833 0.333 CB 1.433 19 residues pruned to eliminate duplicates Z: 56 37.422 2.061 0.789 0.484 0.909 0.673 CB 1.529 103 residues pruned to eliminate duplicates Z: 15 9.942 1.744 0.417 0.506 0.929 0.643 CB 1.151 15 residues pruned to eliminate duplicates Z: 22 19.061 2.181 0.612 0.443 0.857 0.571 CB 1.464 22 residues pruned to eliminate duplicates Z: 6 5.385 1.681 0.793 0.888 1.000 0.800 CB 0.576 6 residues pruned to eliminate duplicates Z: 35 27.794 2.209 0.916 0.389 0.912 0.588 CB 1.389 35 residues pruned to eliminate duplicates Z: 6 3.381 1.419 0.279 0.479 1.000 0.400 CB 0.851 Z: 78 36.554 2.051 0.722 0.433 0.883 0.597 CB 1.431 41 residues pruned to eliminate duplicates Z: 15 10.315 1.734 0.482 0.452 0.929 0.571 CB 1.213 15 residues pruned to eliminate duplicates Z: 10 5.134 1.712 0.406 0.774 0.889 0.778 CB 0.628 10 residues pruned to eliminate duplicates Z: 22 17.084 1.999 0.635 0.393 0.952 0.476 CB 1.341 22 residues pruned to eliminate duplicates Z: 7 6.732 1.714 0.597 0.607 0.833 0.667 CB 1.088 7 residues pruned to eliminate duplicates Z: 36 25.468 2.116 0.855 0.452 0.857 0.543 CB 1.344 36 residues pruned to eliminate duplicates Z: 6 4.445 2.094 0.006 0.487 0.800 0.600 CB 1.195 6 residues pruned to eliminate duplicates Z: 34 17.237 1.954 0.624 0.376 0.818 0.455 CB 1.319 41 residues pruned to eliminate duplicates Z: 10 6.726 1.888 0.445 0.585 0.778 0.778 CB 0.974 10 residues pruned to eliminate duplicates 6 0.923 1.325 0.012 0.347 0.600 0.400 CB 0.606 ? Z: 8 13.004 1.818 0.965 0.905 1.000 0.857 CB 0.979 8 residues pruned to eliminate duplicates Z: 34 15.966 1.978 0.520 0.392 0.788 0.394 CB 1.315 34 residues pruned to eliminate duplicates Z: 9 5.018 1.546 0.619 0.546 0.625 0.500 CB 1.084 9 residues pruned to eliminate duplicates Z: 10 4.583 1.608 0.477 0.489 0.889 0.444 CB 0.732 10 residues pruned to eliminate duplicates Z: 9 4.896 1.478 0.470 0.365 0.750 0.500 CB 1.228 Z: 51 20.558 1.947 0.705 0.377 0.820 0.500 CB 1.218 51 residues pruned to eliminate duplicates Z: 30 16.051 1.969 0.556 0.427 0.862 0.517 CB 1.218 30 residues pruned to eliminate duplicates Z: 33 14.527 1.821 0.472 0.412 0.844 0.562 CB 1.245 33 residues pruned to eliminate duplicates Z: 8 14.490 1.919 0.817 0.875 1.000 0.857 CB 1.142 8 residues pruned to eliminate duplicates Z: 6 4.759 1.646 -0.208 0.744 1.000 1.000 C 1.312 Z: 6 7.301 1.451 0.768 0.817 1.000 1.000 CA 0.967 6 residues pruned to eliminate duplicates Z: 15 12.310 1.984 0.497 0.559 1.000 0.643 CB 1.046 15 residues pruned to eliminate duplicates Z: 13 3.799 1.858 0.177 0.180 0.667 0.500 CB 1.107 13 residues pruned to eliminate duplicates Z: 7 4.901 1.801 0.329 0.814 0.833 0.500 CB 0.763 7 residues pruned to eliminate duplicates Z: 6 3.857 1.794 -0.060 0.578 0.800 0.600 CB 1.185 6 residues pruned to eliminate duplicates Z: 28 19.954 2.006 0.647 0.454 0.926 0.630 CB 1.316 28 residues pruned to eliminate duplicates Z: 8 6.389 1.677 0.515 0.452 0.857 0.429 CB 1.165 8 residues pruned to eliminate duplicates Z: 9 8.209 1.444 0.995 0.477 0.875 0.625 CB 1.178 Z: 75 29.850 1.941 0.833 0.405 0.797 0.514 CB 1.351 75 residues pruned to eliminate duplicates Z: 12 12.303 2.019 0.484 0.407 0.909 0.545 CB 1.502 12 residues pruned to eliminate duplicates Z: 30 23.382 2.042 0.659 0.552 0.897 0.621 CB 1.359 30 residues pruned to eliminate duplicates Z: 8 8.519 1.595 0.676 0.684 0.857 0.714 CA 1.186 Z: 6 3.192 1.625 0.069 0.413 1.000 0.400 CB 0.900 Z: 7 4.886 1.590 0.588 0.597 0.833 0.500 CB 0.865 7 residues pruned to eliminate duplicates Z: 6 5.542 1.777 1.038 0.554 0.800 0.600 N 0.812 Z: 6 11.446 2.046 0.316 0.809 1.000 1.000 CB 1.452 6 residues pruned to eliminate duplicates Z: 10 3.910 1.641 0.182 0.429 0.889 0.444 CB 0.814 10 residues pruned to eliminate duplicates Z: 17 10.202 1.688 0.649 0.474 0.875 0.375 CA 1.075 17 residues pruned to eliminate duplicates Z: 15 7.052 1.709 0.584 0.249 0.714 0.429 CA 1.301 15 residues pruned to eliminate duplicates Z: 7 2.879 1.651 0.397 0.303 0.667 0.500 CB 0.951 7 residues pruned to eliminate duplicates Z: 13 24.687 2.390 0.910 0.550 0.833 0.667 CB 1.784 13 residues pruned to eliminate duplicates Z: 30 13.159 1.845 0.518 0.502 0.828 0.552 CB 1.053 30 residues pruned to eliminate duplicates Z: 7 4.985 1.550 0.538 0.776 0.833 0.667 CB 0.802 7 residues pruned to eliminate duplicates Z: 9 10.424 1.791 0.757 0.870 0.875 0.625 CB 0.977 9 residues pruned to eliminate duplicates Z: 11 15.858 1.962 0.393 0.579 1.000 0.700 CA 1.702 11 residues pruned to eliminate duplicates Z: 7 6.253 1.797 0.429 0.863 1.000 0.833 CB 0.730 7 residues pruned to eliminate duplicates Z: 8 3.657 1.543 0.121 0.337 0.857 0.571 N 1.113 8 residues pruned to eliminate duplicates Z: 7 10.528 1.864 0.575 0.725 1.000 1.000 CB 1.196 7 residues pruned to eliminate duplicates Z: 27 17.259 1.935 0.764 0.450 0.808 0.423 CB 1.292 27 residues pruned to eliminate duplicates Z: 11 4.651 1.814 0.283 0.268 0.700 0.300 CB 1.176 11 residues pruned to eliminate duplicates Z: 23 13.003 1.714 0.950 0.545 0.864 0.591 CB 0.919 23 residues pruned to eliminate duplicates Z: 26 14.257 1.799 0.613 0.468 0.880 0.640 CB 1.153 26 residues pruned to eliminate duplicates Z: 11 11.656 1.836 0.426 0.605 1.000 0.700 CB 1.273 11 residues pruned to eliminate duplicates Z: 8 14.621 1.837 0.883 0.888 1.000 0.429 CB 1.151 8 residues pruned to eliminate duplicates Z: 6 6.781 1.609 1.166 0.559 0.800 0.800 N 1.027 6 residues pruned to eliminate duplicates Z: 6 3.111 1.637 0.403 0.788 0.800 0.600 CB 0.588 6 residues pruned to eliminate duplicates Z: 16 20.057 2.237 0.910 0.514 0.867 0.533 CB 1.380 16 residues pruned to eliminate duplicates Z: 6 5.783 1.767 0.236 0.847 1.000 1.000 CB 0.879 6 residues pruned to eliminate duplicates 6 1.821 1.272 0.259 0.533 0.600 0.600 N 0.821 ? Z: 14 6.251 1.657 0.392 0.462 0.769 0.538 CB 1.015 36 residues pruned to eliminate duplicates Z: 19 16.570 2.118 0.751 0.423 0.889 0.500 CB 1.283 19 residues pruned to eliminate duplicates Z: 59 37.628 2.252 0.824 0.466 0.845 0.586 CB 1.473 59 residues pruned to eliminate duplicates Z: 28 22.374 2.131 0.745 0.399 0.889 0.556 CB 1.449 28 residues pruned to eliminate duplicates Z: 6 4.472 1.622 0.089 0.483 1.000 0.800 CB 1.152 Z: 34 21.534 1.830 0.907 0.473 0.909 0.545 CB 1.214 34 residues pruned to eliminate duplicates Z: 6 2.618 1.528 0.036 0.553 0.800 0.400 CA 0.878 Z: 9 11.393 1.752 0.786 0.574 1.000 0.625 CB 1.199 10 residues pruned to eliminate duplicates Z: 31 17.804 1.970 0.567 0.506 0.933 0.567 CB 1.121 31 residues pruned to eliminate duplicates Z: 19 11.659 1.938 0.570 0.364 0.833 0.500 CB 1.255 19 residues pruned to eliminate duplicates Z: 22 8.053 1.748 0.047 0.399 0.905 0.524 CB 1.181 22 residues pruned to eliminate duplicates Z: 8 7.216 1.681 0.674 0.845 1.000 0.857 CB 0.721 Z: 17 10.479 1.707 0.402 0.385 0.938 0.500 CB 1.320 17 residues pruned to eliminate duplicates Z: 13 5.183 1.599 0.235 0.296 0.917 0.333 CB 1.039 Z: 11 5.015 1.635 0.639 0.499 0.900 0.600 CB 0.658 11 residues pruned to eliminate duplicates Z: 6 3.922 1.235 0.354 0.708 1.000 0.600 O 0.868 Z: 15 12.374 1.798 0.887 0.432 0.929 0.571 CB 1.126 15 residues pruned to eliminate duplicates Z: 8 11.403 2.137 0.568 0.463 0.857 0.571 CB 1.559 8 residues pruned to eliminate duplicates Z: 7 4.104 1.851 0.532 0.248 0.833 0.500 CB 0.948 Z: 6 3.064 1.636 0.285 0.802 0.800 0.800 CB 0.626 6 residues pruned to eliminate duplicates Z: 34 27.010 2.042 0.993 0.451 0.848 0.394 CB 1.431 34 residues pruned to eliminate duplicates Z: 8 4.013 1.662 0.389 0.298 0.714 0.571 CB 1.153 8 residues pruned to eliminate duplicates Z: 45 29.912 2.227 0.676 0.419 0.886 0.523 CB 1.482 45 residues pruned to eliminate duplicates Z: 11 10.746 1.700 0.589 0.561 0.900 0.900 CB 1.318 11 residues pruned to eliminate duplicates Z: 35 18.260 2.056 0.679 0.467 0.794 0.500 CB 1.182 35 residues pruned to eliminate duplicates Z: 7 4.616 1.755 0.359 0.864 1.000 0.667 CB 0.579 7 residues pruned to eliminate duplicates Z: 6 2.077 1.490 0.430 0.295 0.600 0.400 CA 0.914 Z: 9 4.871 1.528 0.218 0.611 1.000 0.750 CB 0.833 7 1.562 1.338 -0.049 0.276 1.000 0.333 CB 0.646 ? Z: 6 5.242 1.600 0.237 0.384 1.000 0.600 N 1.339 6 residues pruned to eliminate duplicates Z: 36 33.274 2.248 0.854 0.510 0.914 0.600 CB 1.462 36 residues pruned to eliminate duplicates Z: 69 29.183 2.097 0.676 0.497 0.853 0.544 CB 1.183 69 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 6.201 1.552 0.366 0.686 1.000 1.000 CB 1.007 8 residues pruned to eliminate duplicates Z: 7 5.424 1.583 0.332 0.719 0.833 0.833 CB 1.033 7 residues pruned to eliminate duplicates Z: 8 6.137 1.611 0.577 0.581 1.000 0.857 CB 0.844 7 residues pruned to eliminate duplicates Z: 8 5.941 1.611 0.732 0.565 1.000 0.714 CB 0.756 8 residues pruned to eliminate duplicates Z: 19 9.611 1.631 0.515 0.443 0.833 0.556 CA 1.167 19 residues pruned to eliminate duplicates Z: 6 2.643 1.524 0.554 0.463 0.800 0.800 CA 0.648 6 residues pruned to eliminate duplicates Z: 36 17.796 1.758 0.687 0.403 0.886 0.600 CB 1.268 36 residues pruned to eliminate duplicates Z: 10 11.089 1.846 0.546 0.534 0.889 0.444 CB 1.409 11 residues pruned to eliminate duplicates Z: 9 10.225 1.623 0.871 0.583 1.000 0.500 CA 1.099 Z: 6 3.856 1.582 0.355 0.485 0.800 0.600 CB 1.021 6 residues pruned to eliminate duplicates Z: 10 7.130 1.900 0.496 0.488 0.667 0.444 CB 1.268 8 residues pruned to eliminate duplicates 6 1.132 1.317 0.011 0.419 0.800 0.800 C 0.517 ? Z: 6 5.331 1.550 0.508 0.294 1.000 0.600 CB 1.284 Z: 7 4.396 1.515 0.268 0.360 1.000 0.667 N 1.086 Z: 7 5.609 1.529 0.912 0.349 1.000 0.500 CA 0.922 7 residues pruned to eliminate duplicates Z: 6 5.986 1.467 0.954 0.393 1.000 0.800 CB 1.046 6 residues pruned to eliminate duplicates Z: 15 14.287 2.000 0.754 0.542 0.857 0.500 CB 1.219 15 residues pruned to eliminate duplicates Z: 11 16.044 1.995 1.020 0.428 1.000 0.400 CB 1.357 11 residues pruned to eliminate duplicates Z: 11 14.501 1.896 0.911 0.445 0.900 0.600 C 1.489 11 residues pruned to eliminate duplicates Z: 24 17.517 2.137 0.979 0.313 0.826 0.478 CB 1.286 24 residues pruned to eliminate duplicates Z: 57 34.122 2.069 0.767 0.493 0.946 0.589 CB 1.327 58 residues pruned to eliminate duplicates Z: 6 6.449 1.872 0.526 0.422 0.800 0.400 CB 1.368 6 residues pruned to eliminate duplicates Z: 34 35.662 2.174 1.015 0.526 0.970 0.606 CB 1.425 34 residues pruned to eliminate duplicates Z: 20 22.261 2.105 0.888 0.463 0.947 0.632 CB 1.408 20 residues pruned to eliminate duplicates Z: 27 24.149 2.048 0.908 0.497 0.885 0.538 CB 1.373 27 residues pruned to eliminate duplicates Z: 22 20.997 2.055 0.839 0.414 0.905 0.571 CB 1.466 22 residues pruned to eliminate duplicates Z: 82 47.268 2.249 0.928 0.464 0.877 0.580 CB 1.434 82 residues pruned to eliminate duplicates Z: 33 33.533 2.198 0.942 0.448 0.969 0.562 CB 1.513 33 residues pruned to eliminate duplicates Z: 20 25.180 2.242 1.063 0.446 0.947 0.474 CB 1.393 20 residues pruned to eliminate duplicates Z: 94 47.031 2.205 0.824 0.466 0.903 0.570 CB 1.390 94 residues pruned to eliminate duplicates Z: 75 35.267 2.167 0.859 0.408 0.851 0.432 CB 1.316 75 residues pruned to eliminate duplicates Z: 20 27.738 2.269 0.979 0.521 0.947 0.579 CB 1.465 20 residues pruned to eliminate duplicates Z: 48 31.442 2.113 0.852 0.442 0.915 0.617 CB 1.360 48 residues pruned to eliminate duplicates Z: 52 38.308 2.269 0.801 0.457 0.922 0.549 CB 1.489 52 residues pruned to eliminate duplicates Z: 31 24.031 2.054 0.996 0.402 0.867 0.467 CB 1.369 31 residues pruned to eliminate duplicates Z: 84 45.890 2.174 0.837 0.477 0.904 0.518 CB 1.429 84 residues pruned to eliminate duplicates Z: 26 34.922 2.286 1.128 0.525 0.920 0.600 CB 1.522 26 residues pruned to eliminate duplicates Z: 21 28.594 2.267 1.015 0.429 0.950 0.450 CA 1.585 21 residues pruned to eliminate duplicates Z: 95 42.087 2.196 0.769 0.427 0.862 0.457 CB 1.399 95 residues pruned to eliminate duplicates Z: 23 24.825 2.127 1.107 0.353 0.909 0.500 CB 1.523 23 residues pruned to eliminate duplicates Z: 42 25.131 2.129 0.878 0.430 0.805 0.585 CB 1.312 42 residues pruned to eliminate duplicates Z: 34 32.079 2.259 0.990 0.491 0.939 0.636 CB 1.334 34 residues pruned to eliminate duplicates Z: 96 44.510 2.175 0.840 0.452 0.884 0.558 CB 1.355 96 residues pruned to eliminate duplicates Z: 30 17.437 1.986 0.711 0.326 0.828 0.414 CB 1.394 30 residues pruned to eliminate duplicates Z: 28 25.800 2.248 1.005 0.459 0.815 0.593 CB 1.409 28 residues pruned to eliminate duplicates Z: 87 47.947 2.270 0.905 0.470 0.884 0.558 CB 1.394 87 residues pruned to eliminate duplicates Z: 42 25.363 2.175 0.813 0.452 0.780 0.561 CB 1.352 42 residues pruned to eliminate duplicates Z: 25 26.353 2.187 1.000 0.458 0.875 0.542 CB 1.468 25 residues pruned to eliminate duplicates Z: 91 40.740 2.201 0.737 0.442 0.889 0.500 CB 1.342 91 residues pruned to eliminate duplicates Z: 121 47.265 2.110 0.713 0.492 0.917 0.533 CB 1.312 121 residues pruned to eliminate duplicates Z: 47 28.849 2.217 0.767 0.414 0.848 0.435 CB 1.401 47 residues pruned to eliminate duplicates Z: 49 31.255 2.228 0.783 0.436 0.896 0.500 CB 1.355 49 residues pruned to eliminate duplicates Z: 40 26.702 2.185 0.761 0.397 0.897 0.564 CB 1.381 40 residues pruned to eliminate duplicates Z: 85 43.095 2.215 0.824 0.474 0.893 0.571 CB 1.339 85 residues pruned to eliminate duplicates Z: 66 31.519 2.149 0.677 0.467 0.892 0.523 CB 1.257 66 residues pruned to eliminate duplicates Z: 61 34.903 2.171 0.728 0.404 0.950 0.483 CB 1.398 61 residues pruned to eliminate duplicates Z: 63 33.245 2.137 0.793 0.410 0.871 0.484 CB 1.390 63 residues pruned to eliminate duplicates Z: 60 32.133 2.174 0.821 0.425 0.831 0.593 CB 1.376 60 residues pruned to eliminate duplicates Z: 49 34.624 2.248 0.824 0.494 0.833 0.646 CB 1.472 49 residues pruned to eliminate duplicates Z: 113 38.408 2.074 0.753 0.425 0.839 0.500 CB 1.286 113 residues pruned to eliminate duplicates Z: 61 31.335 2.179 0.742 0.434 0.867 0.550 CB 1.317 61 residues pruned to eliminate duplicates Z: 64 34.096 2.180 0.696 0.503 0.873 0.587 CB 1.327 64 residues pruned to eliminate duplicates Z: 60 23.911 2.096 0.473 0.422 0.881 0.407 CB 1.241 60 residues pruned to eliminate duplicates Z: 20 13.750 2.200 0.299 0.374 0.895 0.263 CB 1.411 20 residues pruned to eliminate duplicates Z: 20 15.972 2.121 0.479 0.417 0.895 0.474 CB 1.424 20 residues pruned to eliminate duplicates Z: 44 25.408 2.089 0.689 0.420 0.837 0.628 CB 1.426 44 residues pruned to eliminate duplicates Z: 82 51.622 2.259 0.922 0.502 0.926 0.593 CB 1.423 82 residues pruned to eliminate duplicates Z: 40 40.191 2.240 1.093 0.507 0.949 0.487 CB 1.436 40 residues pruned to eliminate duplicates Z: 43 32.137 2.180 0.821 0.500 0.952 0.429 CB 1.312 43 residues pruned to eliminate duplicates Z: 25 32.645 2.232 0.965 0.515 0.958 0.500 CB 1.562 25 residues pruned to eliminate duplicates Z: 23 26.578 2.180 0.898 0.556 0.909 0.409 CB 1.427 23 residues pruned to eliminate duplicates Z: 57 34.983 2.214 0.944 0.468 0.857 0.411 CB 1.309 57 residues pruned to eliminate duplicates Z: 71 33.499 2.139 0.837 0.421 0.800 0.500 CB 1.382 71 residues pruned to eliminate duplicates Z: 31 36.218 2.273 0.852 0.556 0.933 0.667 CB 1.594 31 residues pruned to eliminate duplicates Z: 38 25.025 2.104 0.874 0.427 0.919 0.432 CB 1.225 38 residues pruned to eliminate duplicates Z: 24 22.222 2.168 0.851 0.479 0.957 0.565 CB 1.234 24 residues pruned to eliminate duplicates Z: 35 21.231 2.095 0.761 0.439 0.824 0.441 CB 1.276 35 residues pruned to eliminate duplicates Z: 52 33.811 2.210 0.927 0.513 0.863 0.549 CB 1.271 52 residues pruned to eliminate duplicates Z: 95 43.813 2.192 0.780 0.464 0.894 0.553 CB 1.344 95 residues pruned to eliminate duplicates Z: 36 34.841 2.202 0.921 0.500 0.886 0.514 CB 1.571 36 residues pruned to eliminate duplicates Z: 38 26.045 2.062 0.766 0.574 0.919 0.622 CB 1.191 38 residues pruned to eliminate duplicates Z: 34 20.893 2.033 0.761 0.456 0.939 0.485 CB 1.132 34 residues pruned to eliminate duplicates Z: 16 11.448 2.092 0.800 0.459 0.733 0.333 CB 1.116 16 residues pruned to eliminate duplicates Z: 85 47.000 2.223 1.009 0.472 0.869 0.536 CB 1.359 85 residues pruned to eliminate duplicates Z: 23 20.309 2.138 0.929 0.454 0.909 0.364 CB 1.210 23 residues pruned to eliminate duplicates Z: 40 19.903 2.101 0.700 0.403 0.769 0.359 CB 1.285 40 residues pruned to eliminate duplicates Z: 37 20.346 2.102 0.880 0.405 0.806 0.472 CB 1.177 37 residues pruned to eliminate duplicates Z: 34 29.796 2.246 0.985 0.483 0.848 0.485 CB 1.395 34 residues pruned to eliminate duplicates Z: 27 25.449 2.170 0.960 0.499 0.885 0.538 CB 1.328 27 residues pruned to eliminate duplicates Z: 23 15.121 2.158 0.798 0.364 0.864 0.500 CB 1.113 23 residues pruned to eliminate duplicates Z: 44 33.847 2.210 0.899 0.483 0.907 0.442 CB 1.378 44 residues pruned to eliminate duplicates Z: 41 34.032 2.219 0.852 0.516 0.950 0.550 CB 1.356 41 residues pruned to eliminate duplicates Z: 41 40.486 2.247 0.967 0.511 0.925 0.575 CB 1.549 41 residues pruned to eliminate duplicates Z: 79 38.153 2.103 0.876 0.500 0.885 0.564 CB 1.238 79 residues pruned to eliminate duplicates Z: 19 13.636 1.840 0.610 0.677 0.889 0.556 CB 1.037 19 residues pruned to eliminate duplicates Z: 15 11.447 1.951 0.503 0.530 0.929 0.571 CB 1.090 15 residues pruned to eliminate duplicates Z: 18 13.898 1.844 0.573 0.647 0.941 0.471 CB 1.076 18 residues pruned to eliminate duplicates Z: 29 13.777 1.848 0.562 0.360 0.857 0.536 CB 1.223 29 residues pruned to eliminate duplicates Z: 11 11.747 1.946 0.807 0.520 0.900 0.600 CB 1.152 11 residues pruned to eliminate duplicates Z: 13 6.105 1.722 0.447 0.477 0.750 0.333 CB 0.965 13 residues pruned to eliminate duplicates Z: 18 9.987 1.809 0.488 0.599 0.882 0.647 CB 0.928 18 residues pruned to eliminate duplicates Z: 19 12.280 1.852 0.379 0.672 0.889 0.722 CB 1.088 19 residues pruned to eliminate duplicates Z: 12 9.425 1.767 0.508 0.653 1.000 0.727 CB 0.925 12 residues pruned to eliminate duplicates Z: 18 10.074 1.820 0.402 0.689 0.941 0.647 CB 0.856 18 residues pruned to eliminate duplicates Z: 12 10.991 1.712 0.450 0.737 0.909 0.455 CB 1.188 12 residues pruned to eliminate duplicates Z: 8 6.518 1.849 0.174 0.747 0.857 0.714 CB 1.062 8 residues pruned to eliminate duplicates Z: 11 9.730 1.825 0.426 0.666 1.000 0.700 CB 1.014 11 residues pruned to eliminate duplicates Z: 9 8.378 1.879 0.521 0.796 0.875 0.750 CB 0.914 9 residues pruned to eliminate duplicates Z: 26 15.612 2.067 0.561 0.337 0.840 0.520 CB 1.376 26 residues pruned to eliminate duplicates Z: 55 32.554 2.213 0.790 0.425 0.852 0.463 CB 1.420 55 residues pruned to eliminate duplicates Z: 31 18.805 2.022 0.498 0.476 0.900 0.400 CB 1.290 31 residues pruned to eliminate duplicates Z: 31 17.973 2.002 0.587 0.469 0.867 0.600 CB 1.230 31 residues pruned to eliminate duplicates Z: 28 19.429 2.070 0.533 0.424 0.889 0.444 CB 1.434 28 residues pruned to eliminate duplicates Z: 31 15.472 1.954 0.299 0.489 0.900 0.500 CB 1.250 31 residues pruned to eliminate duplicates Z: 14 11.862 1.909 0.584 0.561 0.846 0.692 CB 1.212 14 residues pruned to eliminate duplicates Z: 19 9.856 1.882 0.214 0.462 0.889 0.556 CB 1.189 19 residues pruned to eliminate duplicates Z: 21 7.628 1.687 0.246 0.369 0.800 0.550 CA 1.167 21 residues pruned to eliminate duplicates Z: 31 19.043 2.009 0.547 0.474 0.967 0.533 CB 1.188 31 residues pruned to eliminate duplicates Z: 30 17.508 1.986 0.466 0.482 0.931 0.483 CB 1.222 30 residues pruned to eliminate duplicates Z: 30 19.918 2.051 0.497 0.516 0.897 0.448 CB 1.322 30 residues pruned to eliminate duplicates Z: 29 18.252 2.045 0.575 0.497 0.821 0.393 CB 1.308 29 residues pruned to eliminate duplicates Z: 25 14.415 2.008 0.375 0.472 0.833 0.458 CB 1.315 25 residues pruned to eliminate duplicates Z: 30 17.190 1.980 0.549 0.495 0.862 0.586 CB 1.213 30 residues pruned to eliminate duplicates Z: 10 11.260 2.007 0.813 0.385 0.889 0.667 CB 1.310 10 residues pruned to eliminate duplicates Z: 30 24.129 2.040 0.623 0.529 0.966 0.552 CB 1.361 30 residues pruned to eliminate duplicates Z: 32 21.342 2.015 0.570 0.443 0.871 0.581 CB 1.475 32 residues pruned to eliminate duplicates Z: 30 20.094 2.013 0.506 0.523 0.966 0.517 CB 1.246 30 residues pruned to eliminate duplicates Z: 48 25.836 2.031 0.645 0.450 0.894 0.511 CB 1.329 32 residues pruned to eliminate duplicates Z: 6 3.956 1.706 0.444 0.440 1.000 0.200 CA 0.764 Z: 6 5.598 1.774 0.407 0.292 1.000 0.400 C 1.265 6 residues pruned to eliminate duplicates Z: 9 13.863 2.026 0.730 0.562 1.000 0.500 CB 1.317 9 residues pruned to eliminate duplicates Z: 49 22.361 1.980 0.580 0.423 0.854 0.479 CB 1.308 49 residues pruned to eliminate duplicates Z: 25 17.094 1.974 0.520 0.515 0.917 0.458 CB 1.249 25 residues pruned to eliminate duplicates Z: 48 25.658 2.021 0.661 0.446 0.872 0.468 CB 1.351 48 residues pruned to eliminate duplicates Z: 49 28.387 2.021 0.722 0.459 0.917 0.562 CB 1.339 49 residues pruned to eliminate duplicates Z: 50 23.259 2.024 0.614 0.487 0.857 0.490 CB 1.202 50 residues pruned to eliminate duplicates Z: 17 23.110 2.100 0.976 0.473 1.000 0.500 CB 1.430 17 residues pruned to eliminate duplicates Z: 26 20.560 1.972 0.882 0.451 0.880 0.560 CB 1.324 26 residues pruned to eliminate duplicates Z: 33 21.413 1.881 0.765 0.498 0.969 0.562 CB 1.179 33 residues pruned to eliminate duplicates Z: 19 18.228 2.041 0.872 0.456 0.944 0.556 CB 1.245 19 residues pruned to eliminate duplicates Z: 20 18.875 2.007 1.091 0.466 0.842 0.526 CB 1.268 20 residues pruned to eliminate duplicates Z: 20 18.621 1.981 0.987 0.439 0.947 0.579 CB 1.220 20 residues pruned to eliminate duplicates Z: 38 24.589 1.942 0.890 0.462 0.892 0.514 CB 1.283 64 residues pruned to eliminate duplicates Z: 6 4.753 1.441 0.899 0.330 1.000 0.600 CA 0.936 Z: 6 2.794 1.509 0.737 0.136 0.800 0.400 N 0.937 Z: 6 2.957 1.754 0.296 0.181 1.000 0.400 CA 0.855 6 residues pruned to eliminate duplicates Z: 27 22.124 2.227 0.742 0.419 0.808 0.577 CB 1.506 27 residues pruned to eliminate duplicates Z: 52 37.904 2.304 0.906 0.423 0.882 0.588 CB 1.484 52 residues pruned to eliminate duplicates Z: 10 10.922 2.135 0.823 0.367 0.889 0.556 CB 1.213 10 residues pruned to eliminate duplicates Z: 25 17.745 1.997 0.696 0.369 0.958 0.542 CB 1.284 25 residues pruned to eliminate duplicates Z: 20 9.490 1.974 0.390 0.313 0.895 0.579 CB 1.091 20 residues pruned to eliminate duplicates Z: 19 12.998 1.946 0.853 0.264 0.889 0.667 CB 1.251 19 residues pruned to eliminate duplicates Z: 43 20.585 2.012 0.585 0.343 0.929 0.571 CB 1.273 43 residues pruned to eliminate duplicates Z: 68 26.802 2.002 0.640 0.399 0.896 0.582 CB 1.239 68 residues pruned to eliminate duplicates Z: 25 26.406 2.220 0.868 0.472 0.875 0.542 CB 1.528 25 residues pruned to eliminate duplicates Z: 22 17.121 2.019 0.539 0.340 0.952 0.476 CB 1.503 22 residues pruned to eliminate duplicates Z: 29 19.317 2.014 0.627 0.409 0.929 0.571 CB 1.320 29 residues pruned to eliminate duplicates Z: 12 19.101 1.981 0.948 0.631 1.000 0.636 CB 1.319 12 residues pruned to eliminate duplicates Z: 24 20.069 2.154 0.597 0.452 0.783 0.391 CB 1.633 24 residues pruned to eliminate duplicates Z: 63 28.874 2.104 0.574 0.442 0.887 0.435 CB 1.324 63 residues pruned to eliminate duplicates Z: 30 23.623 2.155 0.681 0.424 0.897 0.414 CB 1.461 30 residues pruned to eliminate duplicates Z: 43 26.307 2.098 0.746 0.386 0.929 0.500 CB 1.346 43 residues pruned to eliminate duplicates Z: 42 27.627 2.096 0.694 0.406 0.927 0.610 CB 1.447 42 residues pruned to eliminate duplicates Z: 25 29.584 2.175 0.884 0.521 0.875 0.500 CA 1.649 25 residues pruned to eliminate duplicates Z: 25 26.766 2.153 0.920 0.459 0.833 0.542 CB 1.653 25 residues pruned to eliminate duplicates Z: 55 24.087 1.978 0.591 0.399 0.889 0.556 CB 1.303 55 residues pruned to eliminate duplicates Z: 26 30.160 2.153 1.022 0.475 0.880 0.520 CB 1.614 26 residues pruned to eliminate duplicates Z: 64 44.279 2.285 0.830 0.465 0.873 0.476 CB 1.584 64 residues pruned to eliminate duplicates Z: 21 19.508 1.952 0.881 0.439 0.800 0.400 C 1.581 21 residues pruned to eliminate duplicates Z: 13 15.593 2.134 0.691 0.372 0.917 0.250 CB 1.560 13 residues pruned to eliminate duplicates Z: 12 15.121 2.299 0.947 0.336 0.818 0.091 CB 1.488 12 residues pruned to eliminate duplicates Z: 24 26.729 2.179 1.008 0.476 0.826 0.478 CB 1.580 24 residues pruned to eliminate duplicates Z: 14 17.903 2.200 0.819 0.371 0.923 0.385 CB 1.543 14 residues pruned to eliminate duplicates Z: 72 39.236 2.242 0.689 0.429 0.915 0.465 CB 1.446 72 residues pruned to eliminate duplicates Z: 25 27.962 2.161 0.978 0.485 0.875 0.542 CB 1.549 25 residues pruned to eliminate duplicates Z: 40 23.786 2.126 0.692 0.366 0.923 0.513 CB 1.325 40 residues pruned to eliminate duplicates Z: 13 17.419 2.078 0.969 0.466 0.917 0.583 CB 1.387 13 residues pruned to eliminate duplicates Z: 27 24.780 2.246 0.955 0.383 0.846 0.423 CB 1.481 27 residues pruned to eliminate duplicates Z: 55 27.100 2.083 0.692 0.392 0.907 0.519 CB 1.292 55 residues pruned to eliminate duplicates Z: 34 20.361 1.984 0.678 0.417 0.848 0.394 CB 1.368 34 residues pruned to eliminate duplicates Z: 21 22.292 2.179 0.905 0.359 0.950 0.550 CB 1.473 21 residues pruned to eliminate duplicates Z: 53 32.152 2.300 0.738 0.406 0.827 0.462 CB 1.488 53 residues pruned to eliminate duplicates Z: 12 15.618 2.090 0.964 0.279 0.909 0.455 CB 1.619 12 residues pruned to eliminate duplicates Z: 15 20.482 2.272 0.888 0.454 0.929 0.500 CB 1.441 15 residues pruned to eliminate duplicates Z: 47 26.276 2.180 0.770 0.395 0.804 0.522 CB 1.395 47 residues pruned to eliminate duplicates Z: 30 26.642 2.316 0.764 0.395 0.862 0.552 CB 1.570 30 residues pruned to eliminate duplicates Z: 42 37.261 2.361 0.898 0.474 0.878 0.610 CB 1.518 42 residues pruned to eliminate duplicates Z: 17 21.887 2.223 0.957 0.466 0.875 0.625 CA 1.487 17 residues pruned to eliminate duplicates Z: 53 32.354 2.173 0.923 0.413 0.827 0.519 CB 1.422 53 residues pruned to eliminate duplicates Z: 38 33.670 2.312 0.855 0.456 0.838 0.541 CB 1.610 38 residues pruned to eliminate duplicates Z: 83 34.952 2.175 0.791 0.352 0.829 0.488 CB 1.402 83 residues pruned to eliminate duplicates Z: 61 37.956 2.262 0.791 0.443 0.850 0.533 CB 1.509 61 residues pruned to eliminate duplicates Z: 73 43.367 2.264 0.829 0.447 0.861 0.597 CB 1.514 73 residues pruned to eliminate duplicates Z: 42 36.706 2.298 0.960 0.421 0.854 0.439 CB 1.619 42 residues pruned to eliminate duplicates Z: 51 37.930 2.325 0.846 0.427 0.900 0.460 CB 1.498 51 residues pruned to eliminate duplicates Z: 22 17.430 2.184 0.740 0.280 0.810 0.476 CB 1.585 22 residues pruned to eliminate duplicates Z: 40 31.847 2.294 0.698 0.444 0.923 0.436 CB 1.502 40 residues pruned to eliminate duplicates Z: 42 35.111 2.325 0.805 0.475 0.878 0.537 CB 1.525 42 residues pruned to eliminate duplicates Z: 31 28.665 2.320 0.602 0.455 0.933 0.533 CB 1.579 31 residues pruned to eliminate duplicates Z: 41 31.515 2.225 0.839 0.431 0.875 0.550 CB 1.495 41 residues pruned to eliminate duplicates Z: 16 13.944 2.161 0.615 0.353 0.867 0.600 CA 1.395 16 residues pruned to eliminate duplicates Z: 41 35.032 2.271 0.771 0.487 0.900 0.625 CB 1.550 41 residues pruned to eliminate duplicates Z: 29 35.100 2.359 0.782 0.526 0.964 0.571 CB 1.595 29 residues pruned to eliminate duplicates Z: 45 33.322 2.255 0.773 0.448 0.909 0.591 CB 1.458 45 residues pruned to eliminate duplicates Z: 42 32.967 2.196 0.731 0.453 0.927 0.488 CB 1.533 42 residues pruned to eliminate duplicates Z: 22 18.768 2.008 1.029 0.422 0.762 0.571 CA 1.431 22 residues pruned to eliminate duplicates Z: 36 31.532 2.310 0.853 0.456 0.857 0.486 CB 1.519 36 residues pruned to eliminate duplicates Z: 66 27.304 2.128 0.637 0.368 0.846 0.400 CB 1.324 66 residues pruned to eliminate duplicates Z: 33 28.597 2.365 0.812 0.453 0.781 0.500 CB 1.585 33 residues pruned to eliminate duplicates Z: 42 32.552 2.301 0.776 0.470 0.878 0.561 CB 1.460 42 residues pruned to eliminate duplicates Z: 34 30.757 2.322 0.801 0.448 0.879 0.485 CB 1.537 34 residues pruned to eliminate duplicates Z: 30 36.316 2.367 0.834 0.493 0.931 0.586 CB 1.681 30 residues pruned to eliminate duplicates Z: 8 17.112 2.407 0.597 0.580 1.000 0.429 CB 1.558 8 residues pruned to eliminate duplicates Z: 41 35.595 2.283 0.809 0.491 0.925 0.650 CB 1.487 41 residues pruned to eliminate duplicates Z: 28 24.802 2.089 0.777 0.518 0.963 0.556 CB 1.312 28 residues pruned to eliminate duplicates Z: 20 18.889 2.187 0.882 0.473 0.895 0.474 CB 1.210 20 residues pruned to eliminate duplicates Z: 11 17.330 2.172 1.173 0.450 0.900 0.500 CB 1.358 11 residues pruned to eliminate duplicates Z: 40 31.788 2.308 0.799 0.447 0.846 0.564 CB 1.529 40 residues pruned to eliminate duplicates Z: 27 29.943 2.300 0.842 0.533 0.923 0.577 CB 1.453 27 residues pruned to eliminate duplicates Z: 27 20.712 2.093 0.789 0.461 0.923 0.385 CB 1.224 27 residues pruned to eliminate duplicates Z: 19 11.501 2.000 0.635 0.369 0.833 0.333 CB 1.145 19 residues pruned to eliminate duplicates Z: 20 13.561 2.033 0.776 0.462 0.789 0.632 CB 1.135 20 residues pruned to eliminate duplicates Z: 18 17.157 2.132 0.896 0.527 0.941 0.471 CB 1.065 18 residues pruned to eliminate duplicates Z: 44 21.221 1.983 0.739 0.471 0.837 0.395 CB 1.154 44 residues pruned to eliminate duplicates Z: 33 17.648 1.964 0.620 0.441 0.875 0.406 CB 1.191 33 residues pruned to eliminate duplicates Z: 32 19.465 2.049 0.697 0.468 0.935 0.452 CB 1.110 32 residues pruned to eliminate duplicates Z: 45 23.090 1.951 0.675 0.449 0.864 0.523 CB 1.301 45 residues pruned to eliminate duplicates Z: 37 26.288 2.123 0.895 0.464 0.889 0.472 CB 1.271 37 residues pruned to eliminate duplicates Z: 11 8.898 1.917 0.695 0.556 0.800 0.400 CB 1.025 11 residues pruned to eliminate duplicates Z: 19 9.573 1.890 0.622 0.511 0.722 0.500 CB 1.008 19 residues pruned to eliminate duplicates Z: 16 12.406 1.949 0.606 0.572 0.800 0.533 CB 1.193 24 residues pruned to eliminate duplicates Z: 11 7.191 1.621 0.103 0.710 1.000 0.700 CA 1.051 11 residues pruned to eliminate duplicates Z: 17 14.299 1.934 0.415 0.681 0.938 0.562 CB 1.179 16 residues pruned to eliminate duplicates Z: 8 13.044 1.869 0.821 0.866 1.000 0.857 CB 1.061 7 residues pruned to eliminate duplicates Z: 8 13.762 1.821 1.015 0.886 1.000 0.714 CB 1.022 8 residues pruned to eliminate duplicates Z: 10 8.373 1.826 0.647 0.701 0.778 0.667 CB 0.994 10 residues pruned to eliminate duplicates Z: 8 14.825 1.898 1.182 0.896 1.000 1.000 CB 0.969 8 residues pruned to eliminate duplicates Z: 13 11.729 1.797 0.944 0.733 0.917 0.583 CB 0.857 12 residues pruned to eliminate duplicates Z: 8 16.454 1.914 1.257 0.885 1.000 0.714 CB 1.039 9 residues pruned to eliminate duplicates Z: 8 6.162 1.655 0.363 0.520 0.857 0.714 CB 1.181 Z: 24 15.315 1.876 0.702 0.424 0.870 0.522 CB 1.244 31 residues pruned to eliminate duplicates Z: 8 8.245 1.672 0.705 0.508 0.857 0.429 CA 1.265 5 residues pruned to eliminate duplicates Z: 8 10.146 1.700 0.860 0.562 1.000 0.714 CA 1.142 8 residues pruned to eliminate duplicates Z: 36 28.680 2.126 0.626 0.443 0.914 0.543 CB 1.626 36 residues pruned to eliminate duplicates Z: 61 33.731 2.063 0.660 0.425 0.917 0.550 CB 1.500 61 residues pruned to eliminate duplicates Z: 39 23.988 2.069 0.609 0.379 0.816 0.526 CA 1.630 39 residues pruned to eliminate duplicates Z: 24 19.837 1.904 0.655 0.485 0.913 0.609 CA 1.460 24 residues pruned to eliminate duplicates Z: 61 35.334 2.064 0.806 0.457 0.867 0.500 CB 1.476 61 residues pruned to eliminate duplicates Z: 36 29.707 2.143 0.658 0.438 0.914 0.571 CA 1.648 36 residues pruned to eliminate duplicates Z: 40 25.274 1.997 0.687 0.432 0.897 0.564 CA 1.436 39 residues pruned to eliminate duplicates Z: 6 7.130 1.902 0.555 0.463 1.000 0.400 CB 1.120 6 residues pruned to eliminate duplicates Z: 39 31.263 2.127 0.767 0.451 0.868 0.553 CB 1.634 39 residues pruned to eliminate duplicates Z: 47 25.217 2.048 0.571 0.381 0.848 0.413 CB 1.548 47 residues pruned to eliminate duplicates Z: 57 33.966 2.101 0.714 0.409 0.911 0.607 CB 1.523 57 residues pruned to eliminate duplicates Z: 69 38.936 2.042 0.830 0.474 0.882 0.588 CB 1.470 70 residues pruned to eliminate duplicates Z: 8 7.636 1.899 0.345 0.586 1.000 0.571 CB 1.040 8 residues pruned to eliminate duplicates Z: 76 34.480 2.014 0.679 0.455 0.880 0.600 CB 1.402 76 residues pruned to eliminate duplicates Z: 15 17.283 2.195 0.488 0.494 0.786 0.429 CA 1.810 15 residues pruned to eliminate duplicates Z: 13 19.718 2.240 0.484 0.545 0.917 0.583 CA 1.788 13 residues pruned to eliminate duplicates Z: 36 31.057 2.145 0.746 0.446 0.914 0.657 CB 1.621 38 residues pruned to eliminate duplicates Z: 6 2.489 1.692 0.512 0.405 0.400 0.400 C 1.201 6 residues pruned to eliminate duplicates Z: 50 33.878 2.111 0.791 0.430 0.878 0.531 CB 1.569 50 residues pruned to eliminate duplicates Z: 13 14.671 2.016 0.521 0.604 0.833 0.583 CA 1.501 13 residues pruned to eliminate duplicates Z: 42 31.894 2.053 0.972 0.490 0.854 0.585 CB 1.456 42 residues pruned to eliminate duplicates Z: 59 35.444 2.059 0.764 0.468 0.914 0.569 CB 1.449 59 residues pruned to eliminate duplicates Z: 6 2.780 1.503 0.681 0.265 1.000 0.400 CB 0.643 6 residues pruned to eliminate duplicates Z: 44 33.900 2.029 0.882 0.445 0.930 0.581 CB 1.541 44 residues pruned to eliminate duplicates Z: 33 31.445 2.117 0.958 0.498 0.906 0.531 CB 1.483 33 residues pruned to eliminate duplicates Z: 43 22.804 1.945 0.761 0.427 0.881 0.405 CB 1.258 43 residues pruned to eliminate duplicates Z: 59 35.834 2.056 0.771 0.454 0.914 0.638 CB 1.481 59 residues pruned to eliminate duplicates Z: 58 40.982 2.104 0.833 0.442 0.947 0.684 CB 1.578 58 residues pruned to eliminate duplicates Z: 6 6.820 1.662 0.686 0.377 1.000 0.800 C 1.241 6 residues pruned to eliminate duplicates Z: 34 24.177 1.945 0.811 0.476 0.939 0.636 CB 1.302 34 residues pruned to eliminate duplicates Z: 20 21.370 2.024 0.980 0.483 0.947 0.632 CB 1.314 20 residues pruned to eliminate duplicates Z: 59 38.296 2.073 0.729 0.480 0.931 0.655 CB 1.538 58 residues pruned to eliminate duplicates Z: 6 5.519 1.303 1.306 0.391 1.000 0.600 CA 0.923 6 residues pruned to eliminate duplicates Z: 28 15.689 1.945 0.555 0.491 0.815 0.593 CB 1.237 28 residues pruned to eliminate duplicates Z: 15 9.341 1.781 0.339 0.533 0.786 0.571 CB 1.290 15 residues pruned to eliminate duplicates Z: 20 10.687 1.848 0.373 0.435 0.842 0.632 CB 1.227 20 residues pruned to eliminate duplicates Z: 7 6.832 1.994 0.495 0.432 0.667 0.500 CB 1.506 7 residues pruned to eliminate duplicates Z: 20 14.258 2.016 0.440 0.499 0.789 0.579 CB 1.427 20 residues pruned to eliminate duplicates Z: 30 15.526 2.026 0.598 0.486 0.759 0.414 CB 1.190 30 residues pruned to eliminate duplicates Z: 25 15.838 1.919 0.668 0.541 0.792 0.500 CB 1.226 25 residues pruned to eliminate duplicates Z: 59 21.373 1.915 0.487 0.455 0.879 0.414 CB 1.173 59 residues pruned to eliminate duplicates Z: 10 10.567 1.784 0.566 0.560 1.000 0.556 CB 1.189 10 residues pruned to eliminate duplicates Z: 24 13.350 1.990 0.495 0.432 0.783 0.522 CB 1.284 24 residues pruned to eliminate duplicates Z: 26 19.304 2.014 0.566 0.496 0.960 0.600 CB 1.281 26 residues pruned to eliminate duplicates Z: 22 12.616 1.931 0.494 0.512 0.810 0.429 CB 1.165 22 residues pruned to eliminate duplicates Z: 93 40.732 2.020 0.728 0.462 0.924 0.533 CB 1.368 93 residues pruned to eliminate duplicates Z: 50 22.104 1.960 0.566 0.485 0.857 0.490 CB 1.219 50 residues pruned to eliminate duplicates Z: 31 21.597 2.023 0.706 0.504 0.900 0.600 CB 1.264 31 residues pruned to eliminate duplicates Z: 45 24.085 1.995 0.597 0.510 0.955 0.568 CB 1.182 45 residues pruned to eliminate duplicates Z: 43 22.543 1.967 0.518 0.518 0.929 0.524 CB 1.233 43 residues pruned to eliminate duplicates Z: 55 23.149 1.952 0.722 0.476 0.833 0.500 CB 1.153 55 residues pruned to eliminate duplicates Z: 25 18.878 1.985 0.666 0.466 0.875 0.542 CB 1.378 25 residues pruned to eliminate duplicates Z: 48 19.825 1.983 0.440 0.499 0.851 0.511 CB 1.191 48 residues pruned to eliminate duplicates Z: 12 13.976 2.121 0.620 0.519 0.909 0.636 CB 1.324 12 residues pruned to eliminate duplicates Z: 18 18.555 2.109 0.726 0.569 0.882 0.471 CB 1.310 18 residues pruned to eliminate duplicates Z: 28 15.565 1.890 0.593 0.482 0.926 0.444 CB 1.094 28 residues pruned to eliminate duplicates Z: 32 18.174 1.931 0.710 0.482 0.871 0.516 CB 1.156 32 residues pruned to eliminate duplicates Z: 38 24.515 1.997 0.721 0.532 0.946 0.459 CB 1.201 38 residues pruned to eliminate duplicates Z: 19 15.894 2.041 0.630 0.544 0.889 0.500 CB 1.213 19 residues pruned to eliminate duplicates Z: 36 18.389 1.901 0.513 0.508 0.886 0.514 CB 1.210 36 residues pruned to eliminate duplicates Z: 48 25.212 1.976 0.555 0.547 0.936 0.617 CB 1.221 48 residues pruned to eliminate duplicates Z: 58 21.792 1.928 0.486 0.481 0.877 0.456 CB 1.171 58 residues pruned to eliminate duplicates Z: 42 21.980 1.980 0.611 0.518 0.902 0.537 CB 1.171 42 residues pruned to eliminate duplicates Z: 44 23.610 1.985 0.634 0.509 0.907 0.581 CB 1.214 44 residues pruned to eliminate duplicates Z: 35 20.279 1.988 0.560 0.494 0.912 0.529 CB 1.238 35 residues pruned to eliminate duplicates Z: 31 20.179 2.025 0.569 0.480 1.000 0.433 CB 1.183 31 residues pruned to eliminate duplicates Z: 70 26.003 1.960 0.655 0.449 0.855 0.493 CB 1.189 65 residues pruned to eliminate duplicates Z: 6 2.229 1.245 1.046 0.375 0.600 0.400 C 0.745 6 residues pruned to eliminate duplicates Z: 51 22.460 1.957 0.658 0.482 0.900 0.460 CB 1.107 51 residues pruned to eliminate duplicates Z: 19 11.972 1.854 0.475 0.417 0.889 0.444 CB 1.266 19 residues pruned to eliminate duplicates Z: 18 10.787 1.881 0.667 0.407 0.824 0.529 CB 1.117 18 residues pruned to eliminate duplicates Z: 49 23.870 1.945 0.656 0.496 0.938 0.521 CB 1.146 49 residues pruned to eliminate duplicates Z: 41 21.935 1.989 0.631 0.496 0.900 0.550 CB 1.192 41 residues pruned to eliminate duplicates Z: 22 11.497 1.898 0.670 0.374 0.762 0.381 CB 1.190 22 residues pruned to eliminate duplicates Z: 24 11.329 1.808 0.511 0.406 0.826 0.522 CB 1.154 24 residues pruned to eliminate duplicates Z: 30 15.069 1.869 0.706 0.494 0.793 0.586 CB 1.113 30 residues pruned to eliminate duplicates Z: 24 14.285 1.916 0.691 0.460 0.913 0.565 CB 1.049 24 residues pruned to eliminate duplicates Z: 15 11.848 2.012 0.624 0.448 0.857 0.643 CB 1.193 15 residues pruned to eliminate duplicates Z: 26 12.758 1.874 0.529 0.468 0.880 0.480 CB 1.045 26 residues pruned to eliminate duplicates Z: 54 22.459 1.989 0.599 0.489 0.849 0.566 CB 1.155 54 residues pruned to eliminate duplicates Z: 8 5.796 1.712 0.675 0.502 0.714 0.571 CA 1.068 8 residues pruned to eliminate duplicates Z: 8 8.206 1.781 0.538 0.523 0.857 0.429 CA 1.292 8 residues pruned to eliminate duplicates Z: 32 15.044 1.907 0.706 0.390 0.903 0.516 CB 1.033 32 residues pruned to eliminate duplicates Z: 60 23.613 1.952 0.548 0.495 0.881 0.542 CB 1.160 60 residues pruned to eliminate duplicates Z: 12 6.557 1.614 0.530 0.508 0.727 0.364 CB 1.092 12 residues pruned to eliminate duplicates Z: 11 7.773 1.754 0.627 0.400 0.900 0.400 CB 1.063 11 residues pruned to eliminate duplicates Z: 16 8.587 1.652 0.438 0.603 0.867 0.467 CB 0.976 16 residues pruned to eliminate duplicates Z: 15 9.628 1.757 0.499 0.667 0.857 0.714 CB 0.977 15 residues pruned to eliminate duplicates Z: 11 6.655 1.678 0.261 0.750 1.000 0.600 CB 0.796 Z: 6 5.531 1.700 0.395 0.881 1.000 1.000 CB 0.755 6 residues pruned to eliminate duplicates Z: 7 4.098 1.652 0.376 0.818 1.000 0.500 CB 0.559 7 residues pruned to eliminate duplicates Z: 10 5.952 1.730 0.303 0.741 1.000 0.778 CB 0.710 10 residues pruned to eliminate duplicates Z: 16 9.242 1.733 0.450 0.698 0.867 0.667 CB 0.915 27 residues pruned to eliminate duplicates Z: 19 8.477 1.676 0.407 0.637 0.889 0.444 CB 0.838 19 residues pruned to eliminate duplicates Z: 18 10.038 1.746 0.652 0.676 0.882 0.529 CB 0.813 18 residues pruned to eliminate duplicates Z: 18 11.262 1.705 0.527 0.680 0.941 0.471 CB 0.945 18 residues pruned to eliminate duplicates Z: 22 17.681 1.908 0.685 0.474 0.952 0.429 CA 1.293 22 residues pruned to eliminate duplicates Z: 18 12.401 1.900 0.532 0.439 0.882 0.588 CB 1.247 18 residues pruned to eliminate duplicates Z: 22 15.376 1.917 0.569 0.477 0.905 0.619 CB 1.262 22 residues pruned to eliminate duplicates Z: 16 17.773 2.008 0.567 0.509 1.000 0.800 CA 1.446 16 residues pruned to eliminate duplicates Z: 22 18.477 1.936 0.691 0.486 0.905 0.619 CB 1.380 22 residues pruned to eliminate duplicates Z: 15 17.756 2.035 0.835 0.501 0.857 0.643 CB 1.481 15 residues pruned to eliminate duplicates Z: 14 20.114 2.110 0.758 0.613 0.923 0.538 CB 1.464 14 residues pruned to eliminate duplicates Z: 16 14.562 1.922 0.685 0.516 0.800 0.467 CB 1.427 16 residues pruned to eliminate duplicates Z: 23 16.349 1.869 0.548 0.451 1.000 0.545 CA 1.266 23 residues pruned to eliminate duplicates Z: 24 15.929 1.829 0.640 0.424 1.000 0.478 CB 1.198 24 residues pruned to eliminate duplicates Z: 22 17.544 1.937 0.618 0.452 0.952 0.619 CA 1.347 34 residues pruned to eliminate duplicates Z: 6 8.816 1.375 1.017 0.810 1.000 0.800 CA 1.086 6 residues pruned to eliminate duplicates Z: 34 18.058 1.822 0.712 0.532 0.909 0.545 CB 1.074 31 residues pruned to eliminate duplicates Z: 7 3.716 1.403 0.558 0.377 0.667 0.500 C 1.186 7 residues pruned to eliminate duplicates Z: 10 5.310 1.636 0.296 0.695 1.000 0.778 CB 0.698 10 residues pruned to eliminate duplicates Z: 6 2.948 1.612 0.020 0.623 1.000 0.800 CB 0.714 Z: 7 3.068 1.769 -0.041 0.828 1.000 0.667 CB 0.556 7 residues pruned to eliminate duplicates Z: 9 6.037 1.789 0.515 0.751 0.875 0.875 CB 0.719 15 residues pruned to eliminate duplicates Z: 10 6.421 1.653 0.237 0.735 1.000 0.667 CB 0.848 10 residues pruned to eliminate duplicates Z: 15 7.924 1.762 0.305 0.698 0.857 0.714 CB 0.897 15 residues pruned to eliminate duplicates Z: 8 8.295 1.685 0.667 0.666 0.857 0.571 CB 1.116 8 residues pruned to eliminate duplicates Z: 11 8.358 1.603 0.754 0.686 1.000 0.700 CB 0.793 11 residues pruned to eliminate duplicates 479 residues left after pruning, divided into chains as follows: A: 38 B: 124 C: 53 D: 60 E: 17 F: 111 G: 48 H: 28 CC for partial structure against native data = 41.26 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 4 used as input for final density modification = 0.300, Contrast = 0.395, Connect. = 0.687 for dens.mod. cycle 1 = 0.300, Contrast = 0.456, Connect. = 0.717 for dens.mod. cycle 2 = 0.300, Contrast = 0.544, Connect. = 0.750 for dens.mod. cycle 3 = 0.300, Contrast = 0.553, Connect. = 0.751 for dens.mod. cycle 4 = 0.300, Contrast = 0.562, Connect. = 0.753 for dens.mod. cycle 5 = 0.300, Contrast = 0.566, Connect. = 0.755 for dens.mod. cycle 6 = 0.300, Contrast = 0.570, Connect. = 0.756 for dens.mod. cycle 7 = 0.300, Contrast = 0.572, Connect. = 0.757 for dens.mod. cycle 8 TimeTaking 206.58