++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 21:48:39 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-noncs/2f4p-1.9-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2f4p-1.9-parrot-noncs/2f4p-1.9-parrot-noncs.ins Phases from ./2f4p-1.9-parrot-noncs/2f4p-1.9-parrot-noncs.phi Native data from ./2f4p-1.9-parrot-noncs/2f4p-1.9-parrot-noncs.hkl Listing output to ./2f4p-1.9-parrot-noncs/2f4p-1.9-parrot-noncs.lst Phases output to ./2f4p-1.9-parrot-noncs/2f4p-1.9-parrot-noncs.phs Poly-Ala trace output to ./2f4p-1.9-parrot-noncs/2f4p-1.9-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 65 Allowed origin shift code: 8 43047 Reflections read from file ./2f4p-1.9-parrot-noncs/2f4p-1.9-parrot-noncs.phi 43047 Reflections read from file ./2f4p-1.9-parrot-noncs/2f4p-1.9-parrot-noncs.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 = 0.190, Contrast = 0.035, Connect. = 0.519 for dens.mod. cycle 1 = 0.197, Contrast = 0.122, Connect. = 0.554 for dens.mod. cycle 2 = 0.209, Contrast = 0.220, Connect. = 0.628 for dens.mod. cycle 3 = 0.220, Contrast = 0.305, Connect. = 0.672 for dens.mod. cycle 4 = 0.236, Contrast = 0.356, Connect. = 0.694 for dens.mod. cycle 5 = 0.249, Contrast = 0.385, Connect. = 0.702 for dens.mod. cycle 6 = 0.262, Contrast = 0.408, Connect. = 0.708 for dens.mod. cycle 7 = 0.276, Contrast = 0.423, Connect. = 0.710 for dens.mod. cycle 8 = 0.287, Contrast = 0.436, Connect. = 0.710 for dens.mod. cycle 9 = 0.296, Contrast = 0.450, Connect. = 0.713 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 4104 peaks > 0.5 sigma used to seed fragment search Space for about 617 unique residues taking solvent into account 649 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 19 17.679 1.986 0.822 0.479 0.944 0.500 CB 1.244 B: 27 21.653 2.037 0.763 0.500 0.846 0.654 CB 1.397 12 residues pruned to eliminate duplicates C: 17 20.971 2.082 0.991 0.543 0.812 0.562 CB 1.493 D: 14 9.558 1.623 0.962 0.472 0.923 0.769 CB 0.928 E: 8 7.341 1.722 0.216 0.483 0.857 0.571 N 1.572 F: 14 14.384 1.841 0.944 0.477 0.769 0.538 CA 1.484 G: 6 2.405 1.600 0.131 0.299 0.800 0.400 C 0.930 H: 14 7.166 1.662 0.725 0.454 0.846 0.538 CB 0.859 I: 32 13.798 1.740 0.770 0.332 0.806 0.516 CB 1.199 13 residues pruned to eliminate duplicates J: 11 3.406 1.621 0.675 0.403 0.700 0.500 CB 0.627 K: 11 9.328 1.562 0.753 0.474 0.900 0.600 CB 1.229 L: 11 9.405 1.765 0.609 0.564 0.800 0.800 CB 1.231 M: 31 14.331 1.720 0.790 0.320 0.867 0.533 CB 1.196 21 residues pruned to eliminate duplicates N: 7 3.706 1.602 0.668 0.266 0.667 0.500 N 1.109 O: 16 12.857 1.792 0.768 0.614 0.933 0.600 CB 1.007 P: 12 7.482 1.896 0.576 0.395 0.636 0.364 CB 1.326 12 residues pruned to eliminate duplicates Q: 30 20.510 1.836 0.727 0.455 0.828 0.655 CB 1.519 36 residues pruned to eliminate duplicates R: 14 16.355 1.960 1.012 0.520 0.846 0.538 CB 1.332 6 residues pruned to eliminate duplicates S: 17 9.259 1.829 0.685 0.388 0.688 0.438 CB 1.231 17 residues pruned to eliminate duplicates T: 8 5.199 1.787 0.492 0.484 0.571 0.571 CB 1.310 U: 25 17.159 2.004 0.993 0.427 0.833 0.583 CB 1.135 20 residues pruned to eliminate duplicates V: 14 14.655 1.936 0.883 0.472 0.769 0.462 CB 1.491 14 residues pruned to eliminate duplicates W: 18 8.542 1.618 0.690 0.420 0.941 0.588 CB 0.875 5 residues pruned to eliminate duplicates X: 10 10.533 1.751 0.836 0.475 0.889 0.556 CB 1.261 7 residues pruned to eliminate duplicates Y: 21 14.058 1.830 0.600 0.355 0.900 0.550 CB 1.395 19 residues pruned to eliminate duplicates Z: 12 10.948 1.998 0.922 0.409 0.818 0.364 CB 1.156 12 residues pruned to eliminate duplicates Z: 12 14.049 1.862 0.751 0.597 0.818 0.727 CB 1.447 Z: 8 5.764 1.536 0.802 0.522 0.857 0.714 CB 0.899 8 residues pruned to eliminate duplicates Z: 11 9.659 1.931 0.215 0.419 1.000 0.500 CA 1.417 11 residues pruned to eliminate duplicates Z: 14 5.905 1.634 0.302 0.409 0.769 0.615 CA 1.101 5 residues pruned to eliminate duplicates Z: 11 15.591 1.940 0.749 0.688 0.900 0.700 CB 1.359 11 residues pruned to eliminate duplicates Z: 15 13.583 1.898 0.790 0.458 0.857 0.571 CB 1.302 15 residues pruned to eliminate duplicates Z: 17 8.295 1.726 0.823 0.269 0.688 0.375 CB 1.246 18 residues pruned to eliminate duplicates Z: 14 15.662 2.059 0.845 0.462 0.846 0.538 CA 1.405 Z: 20 12.397 1.831 0.748 0.479 0.789 0.474 CB 1.150 15 residues pruned to eliminate duplicates Z: 8 7.087 1.824 0.806 0.463 0.714 0.429 CB 1.182 8 residues pruned to eliminate duplicates Z: 6 2.104 1.327 -0.081 0.265 1.000 0.400 N 1.009 Z: 27 13.149 1.903 0.541 0.480 0.808 0.462 CB 1.111 27 residues pruned to eliminate duplicates Z: 16 9.329 1.793 0.448 0.531 0.800 0.467 CB 1.125 14 residues pruned to eliminate duplicates Z: 7 5.655 1.761 0.299 0.537 0.833 0.667 CB 1.168 7 residues pruned to eliminate duplicates Z: 9 10.356 1.834 0.776 0.493 0.750 0.625 CA 1.510 11 residues pruned to eliminate duplicates Z: 22 8.044 1.581 0.770 0.368 0.762 0.619 CB 0.949 Z: 18 10.611 1.857 0.760 0.472 0.765 0.529 CB 1.060 13 residues pruned to eliminate duplicates Z: 8 4.683 1.816 0.016 0.717 0.857 0.857 CB 0.919 8 residues pruned to eliminate duplicates Z: 29 16.485 1.978 0.541 0.489 0.821 0.571 CA 1.258 48 residues pruned to eliminate duplicates Z: 11 3.923 1.501 0.605 0.318 0.700 0.400 CB 0.899 Z: 9 8.683 1.860 0.606 0.405 0.875 0.625 CA 1.297 9 residues pruned to eliminate duplicates Z: 18 13.039 2.056 0.662 0.433 0.824 0.529 CB 1.205 18 residues pruned to eliminate duplicates Z: 9 6.625 1.859 0.753 0.519 0.750 0.625 CB 0.940 9 residues pruned to eliminate duplicates Z: 9 5.387 1.741 0.502 0.495 0.750 0.500 CB 0.976 9 residues pruned to eliminate duplicates Z: 13 10.090 1.767 0.519 0.462 0.917 0.583 CB 1.230 13 residues pruned to eliminate duplicates Z: 7 8.376 1.759 0.871 0.373 0.833 0.667 N 1.428 Z: 21 12.637 1.903 0.754 0.398 0.800 0.450 CA 1.179 25 residues pruned to eliminate duplicates Z: 13 5.989 1.694 0.491 0.463 0.833 0.583 CB 0.853 Z: 19 10.661 1.831 0.798 0.511 0.722 0.611 CB 1.045 19 residues pruned to eliminate duplicates Z: 7 5.744 1.616 0.241 0.487 1.000 0.833 CB 1.184 7 residues pruned to eliminate duplicates Z: 31 20.554 1.791 0.868 0.413 0.933 0.667 CB 1.315 37 residues pruned to eliminate duplicates Z: 9 7.771 1.775 0.546 0.608 0.875 0.500 CB 1.033 Z: 17 9.871 1.771 0.582 0.447 0.875 0.688 CB 1.063 16 residues pruned to eliminate duplicates Z: 12 10.435 1.782 0.798 0.726 0.818 0.545 CB 0.978 13 residues pruned to eliminate duplicates Z: 9 8.560 1.946 0.468 0.500 0.875 0.750 CB 1.211 8 residues pruned to eliminate duplicates Z: 8 7.464 2.011 0.746 0.536 0.857 0.571 CB 0.905 Z: 8 9.138 1.871 0.793 0.601 0.857 0.429 CB 1.090 8 residues pruned to eliminate duplicates Z: 10 8.894 1.741 0.732 0.526 0.889 0.556 CA 1.078 12 residues pruned to eliminate duplicates Z: 12 5.023 1.469 0.269 0.567 0.818 0.636 CB 0.930 8 residues pruned to eliminate duplicates Z: 12 15.090 1.790 0.483 0.734 0.909 0.909 CB 1.529 12 residues pruned to eliminate duplicates Z: 12 9.248 1.618 0.825 0.561 1.000 0.818 CA 0.890 10 residues pruned to eliminate duplicates Z: 15 10.738 1.728 0.590 0.551 0.857 0.643 CB 1.160 14 residues pruned to eliminate duplicates Z: 12 8.154 1.734 0.613 0.441 0.818 0.455 CB 1.142 12 residues pruned to eliminate duplicates Z: 17 7.764 1.851 0.658 0.308 0.812 0.438 CB 0.963 17 residues pruned to eliminate duplicates Z: 14 11.781 1.855 0.725 0.583 0.923 0.615 CB 1.022 10 residues pruned to eliminate duplicates Z: 6 3.918 1.588 0.850 0.299 0.600 0.400 CB 1.244 6 residues pruned to eliminate duplicates Z: 6 6.220 1.492 0.413 0.633 1.000 0.400 CA 1.165 7 residues pruned to eliminate duplicates Z: 9 4.960 1.678 0.538 0.262 0.750 0.250 CB 1.190 9 residues pruned to eliminate duplicates Z: 6 3.936 1.421 1.023 0.418 1.000 0.400 N 0.667 Z: 12 6.337 1.501 0.481 0.369 0.909 0.545 CA 1.088 12 residues pruned to eliminate duplicates Z: 12 12.953 2.020 0.663 0.466 0.909 0.455 CA 1.324 12 residues pruned to eliminate duplicates Z: 12 7.746 1.649 0.560 0.460 0.818 0.636 CB 1.156 12 residues pruned to eliminate duplicates Z: 6 5.573 1.737 1.086 0.624 0.800 0.800 CB 0.765 Z: 11 5.069 1.652 0.431 0.458 0.600 0.600 CB 1.180 Z: 18 15.515 2.065 0.477 0.495 0.882 0.412 CB 1.405 20 residues pruned to eliminate duplicates Z: 7 3.824 1.489 0.528 0.610 0.833 0.500 N 0.741 7 residues pruned to eliminate duplicates Z: 6 3.723 1.449 0.740 0.287 0.800 0.400 CA 1.049 6 residues pruned to eliminate duplicates Z: 20 14.104 1.932 0.515 0.557 0.842 0.579 CA 1.242 20 residues pruned to eliminate duplicates Z: 21 7.229 1.746 0.354 0.368 0.750 0.450 CB 1.050 21 residues pruned to eliminate duplicates Z: 7 5.626 1.614 0.371 0.559 0.833 0.667 CB 1.176 6 residues pruned to eliminate duplicates Z: 10 17.221 1.920 0.576 0.724 1.000 0.889 CB 1.550 10 residues pruned to eliminate duplicates Z: 16 11.973 1.876 0.459 0.593 0.867 0.467 CB 1.192 23 residues pruned to eliminate duplicates Z: 11 8.174 1.766 0.385 0.235 1.000 0.600 CB 1.437 Z: 34 22.546 1.925 0.861 0.389 0.879 0.424 CB 1.402 48 residues pruned to eliminate duplicates Z: 22 11.265 1.717 0.701 0.373 0.810 0.524 CB 1.191 32 residues pruned to eliminate duplicates Z: 16 10.569 1.887 0.522 0.375 0.800 0.533 CA 1.357 16 residues pruned to eliminate duplicates Z: 19 17.794 1.928 1.214 0.401 0.833 0.556 CB 1.308 17 residues pruned to eliminate duplicates Z: 8 10.606 1.703 0.737 0.756 1.000 0.857 CB 1.079 8 residues pruned to eliminate duplicates Z: 7 5.487 1.534 0.799 0.375 0.833 0.667 CA 1.113 Z: 11 12.630 1.907 0.808 0.414 0.800 0.400 CB 1.585 15 residues pruned to eliminate duplicates Z: 14 10.291 1.928 0.596 0.444 0.769 0.615 CB 1.277 14 residues pruned to eliminate duplicates Z: 6 8.632 1.872 0.709 0.694 0.800 0.800 CA 1.262 6 residues pruned to eliminate duplicates Z: 6 8.807 1.757 0.806 0.789 0.800 0.800 CA 1.204 6 residues pruned to eliminate duplicates Z: 25 13.455 1.783 0.588 0.473 0.917 0.708 CB 1.087 36 residues pruned to eliminate duplicates Z: 9 9.863 1.875 0.599 0.484 0.875 0.375 CB 1.350 Z: 16 8.205 1.650 0.764 0.454 0.800 0.600 CB 0.954 16 residues pruned to eliminate duplicates Z: 8 3.113 1.453 0.667 0.547 0.857 0.429 CB 0.541 8 residues pruned to eliminate duplicates Z: 15 10.239 1.907 0.569 0.438 0.786 0.643 CB 1.241 Z: 6 10.091 1.602 1.235 0.793 1.000 0.800 N 0.974 6 residues pruned to eliminate duplicates Z: 24 11.970 1.883 0.531 0.427 0.783 0.565 CB 1.194 24 residues pruned to eliminate duplicates Z: 9 10.080 1.673 1.236 0.452 0.875 0.625 C 1.145 9 residues pruned to eliminate duplicates Z: 26 17.538 1.897 0.641 0.480 0.880 0.520 CB 1.306 41 residues pruned to eliminate duplicates Z: 8 6.373 1.541 0.654 0.643 0.857 0.714 CB 0.965 Z: 6 4.223 1.622 0.559 0.286 0.800 0.600 CB 1.187 Z: 11 6.381 1.712 0.500 0.382 1.000 0.600 CB 0.891 Z: 14 7.545 1.669 0.583 0.429 0.769 0.538 CB 1.109 14 residues pruned to eliminate duplicates Z: 40 23.319 1.950 0.759 0.442 0.897 0.487 CB 1.288 40 residues pruned to eliminate duplicates Z: 10 6.721 1.688 0.861 0.429 0.778 0.556 CB 0.987 7 residues pruned to eliminate duplicates Z: 19 16.287 1.850 0.885 0.539 0.778 0.556 CB 1.363 19 residues pruned to eliminate duplicates Z: 21 10.701 1.663 0.804 0.432 0.850 0.700 CB 1.007 21 residues pruned to eliminate duplicates Z: 8 6.161 1.609 -0.140 0.671 1.000 0.714 C 1.437 Z: 7 4.264 1.564 -0.115 0.552 1.000 0.667 CA 1.195 Z: 15 11.531 1.808 0.744 0.382 0.857 0.643 CB 1.292 15 residues pruned to eliminate duplicates Z: 10 6.573 1.794 0.418 0.340 0.778 0.222 CB 1.319 10 residues pruned to eliminate duplicates Z: 7 9.023 1.821 0.636 0.871 1.000 0.833 CB 0.902 7 residues pruned to eliminate duplicates Z: 10 11.383 1.872 0.460 0.495 0.889 0.667 CA 1.570 10 residues pruned to eliminate duplicates Z: 8 13.030 1.997 0.893 0.500 1.000 0.857 CB 1.304 8 residues pruned to eliminate duplicates Z: 12 6.368 1.656 0.642 0.380 0.909 0.545 CB 0.882 12 residues pruned to eliminate duplicates Z: 7 4.940 1.597 0.615 0.344 0.833 0.167 CB 1.112 7 residues pruned to eliminate duplicates Z: 7 5.236 1.678 0.842 0.314 0.833 0.333 N 1.020 Z: 7 4.979 1.428 0.303 0.653 1.000 0.333 CB 0.948 Z: 18 13.988 1.681 0.812 0.566 1.000 0.529 CB 1.044 12 residues pruned to eliminate duplicates Z: 9 9.377 1.627 1.017 0.629 0.750 0.625 CA 1.193 9 residues pruned to eliminate duplicates Z: 14 9.411 1.758 0.913 0.430 0.769 0.538 CB 1.085 10 residues pruned to eliminate duplicates Z: 6 4.551 1.411 0.182 0.843 1.000 1.000 CA 0.909 Z: 20 17.256 1.712 1.123 0.513 0.789 0.684 CB 1.362 16 residues pruned to eliminate duplicates Z: 7 4.648 1.580 0.140 0.624 0.667 0.667 CB 1.406 6 1.645 1.412 0.290 0.331 0.600 0.600 CB 0.811 ? Z: 10 7.299 1.569 0.720 0.537 0.778 0.667 CB 1.118 10 residues pruned to eliminate duplicates Z: 12 13.053 1.849 0.529 0.565 0.909 0.727 CB 1.437 12 residues pruned to eliminate duplicates Z: 13 10.254 1.714 0.723 0.545 0.750 0.417 CA 1.279 13 residues pruned to eliminate duplicates Z: 21 13.393 1.741 0.698 0.397 0.950 0.500 CB 1.188 21 residues pruned to eliminate duplicates Z: 47 21.858 2.017 0.616 0.447 0.935 0.565 CB 1.117 43 residues pruned to eliminate duplicates Z: 13 7.651 1.680 0.493 0.486 0.833 0.667 CB 1.071 Z: 8 3.860 1.649 0.165 0.439 0.714 0.429 CB 1.132 Z: 13 5.482 1.619 0.400 0.440 0.833 0.667 CB 0.891 Z: 8 9.031 1.702 0.434 0.890 1.000 0.714 CB 1.007 7 residues pruned to eliminate duplicates Z: 8 9.801 1.778 0.633 0.770 1.000 0.857 CB 1.005 Z: 8 5.288 1.734 0.422 0.557 0.857 0.857 CB 0.895 Z: 6 5.133 1.738 0.361 0.576 0.800 0.400 CB 1.127 Z: 16 11.227 1.809 0.745 0.468 0.867 0.667 CA 1.095 16 residues pruned to eliminate duplicates Z: 32 11.221 1.812 0.701 0.310 0.806 0.419 CB 1.001 37 residues pruned to eliminate duplicates Z: 14 6.154 1.720 0.200 0.398 0.846 0.538 CB 1.088 14 residues pruned to eliminate duplicates Z: 10 8.069 1.700 0.673 0.524 0.778 0.778 CB 1.188 9 residues pruned to eliminate duplicates Z: 16 7.148 1.677 0.448 0.397 0.867 0.533 CB 0.978 16 residues pruned to eliminate duplicates Z: 9 7.413 1.488 0.599 0.509 1.000 0.500 CA 1.092 Z: 7 4.889 1.681 0.082 0.635 0.833 0.667 CB 1.160 Z: 7 7.500 1.405 0.932 0.556 1.000 0.667 CB 1.068 Z: 8 7.859 1.425 0.582 0.887 1.000 0.857 CA 0.950 6 residues pruned to eliminate duplicates Z: 14 8.430 1.819 0.305 0.479 0.846 0.538 CB 1.189 14 residues pruned to eliminate duplicates Z: 6 6.452 2.245 0.205 0.381 0.800 0.800 CB 1.515 6 residues pruned to eliminate duplicates 6 1.830 1.382 -0.227 0.472 0.800 0.400 N 0.985 ? Z: 6 6.221 1.469 0.744 0.397 1.000 0.800 CB 1.211 Z: 7 4.414 1.422 0.438 0.497 0.833 0.500 C 1.061 Z: 12 5.407 1.326 0.350 0.505 1.000 0.818 CB 0.906 7 residues pruned to eliminate duplicates Z: 10 10.320 1.809 0.642 0.605 1.000 0.667 CB 1.048 Z: 7 6.626 1.629 0.393 0.460 1.000 0.833 N 1.242 5 residues pruned to eliminate duplicates Z: 14 11.450 1.982 0.466 0.561 1.000 0.692 CB 1.030 14 residues pruned to eliminate duplicates Z: 7 4.343 1.441 0.735 0.571 0.833 0.333 CB 0.795 Z: 6 5.342 1.582 0.932 0.608 1.000 0.600 N 0.705 Z: 12 6.278 1.734 0.511 0.457 0.818 0.545 CB 0.922 12 residues pruned to eliminate duplicates Z: 16 10.130 1.961 0.551 0.299 0.800 0.467 CB 1.345 16 residues pruned to eliminate duplicates Z: 6 4.765 1.684 0.139 0.476 0.800 0.800 CB 1.422 5 residues pruned to eliminate duplicates Z: 11 8.297 1.778 0.429 0.702 0.900 0.700 CB 0.955 12 residues pruned to eliminate duplicates Z: 29 14.724 1.989 0.581 0.396 0.750 0.429 CB 1.318 29 residues pruned to eliminate duplicates Z: 10 7.784 1.724 0.626 0.637 0.667 0.667 CA 1.221 10 residues pruned to eliminate duplicates Z: 24 14.756 2.025 0.592 0.371 0.870 0.435 CB 1.260 24 residues pruned to eliminate duplicates Z: 15 3.689 1.680 0.308 0.407 0.786 0.714 CB 0.630 15 residues pruned to eliminate duplicates Z: 7 3.773 1.477 0.649 0.529 0.833 0.667 CB 0.738 10 residues pruned to eliminate duplicates Z: 15 7.565 1.584 0.295 0.427 0.857 0.500 CB 1.241 11 residues pruned to eliminate duplicates Z: 39 19.765 1.862 0.790 0.399 0.868 0.526 CB 1.233 23 residues pruned to eliminate duplicates Z: 21 20.297 2.071 0.794 0.469 0.800 0.500 CA 1.577 34 residues pruned to eliminate duplicates Z: 14 6.613 1.644 0.588 0.409 0.769 0.538 CA 1.005 14 residues pruned to eliminate duplicates Z: 16 9.966 2.085 0.462 0.390 0.800 0.333 CB 1.186 16 residues pruned to eliminate duplicates Z: 14 7.073 1.588 0.808 0.347 0.692 0.462 CA 1.166 30 residues pruned to eliminate duplicates Z: 18 10.694 1.763 0.352 0.558 0.882 0.353 CB 1.166 18 residues pruned to eliminate duplicates Z: 8 4.666 1.580 0.144 0.681 0.857 0.857 CB 0.963 8 residues pruned to eliminate duplicates Z: 6 3.534 1.692 0.520 0.474 0.800 0.400 CB 0.788 6 residues pruned to eliminate duplicates Z: 12 4.203 1.519 0.307 0.525 0.727 0.545 CB 0.856 8 residues pruned to eliminate duplicates Z: 9 5.113 1.292 0.576 0.742 0.750 0.625 CB 0.953 Z: 6 4.905 1.661 0.401 0.628 0.800 0.800 CB 1.045 6 residues pruned to eliminate duplicates Z: 7 6.943 1.493 0.602 0.490 1.000 1.000 CB 1.198 6 residues pruned to eliminate duplicates Z: 8 7.241 1.708 0.493 0.647 1.000 1.000 CB 0.936 14 residues pruned to eliminate duplicates Z: 20 5.878 1.580 0.216 0.394 0.842 0.579 CB 0.932 22 residues pruned to eliminate duplicates Z: 23 8.988 1.695 0.257 0.402 0.818 0.318 CB 1.220 23 residues pruned to eliminate duplicates Z: 15 10.574 1.893 0.538 0.455 0.929 0.357 CB 1.095 15 residues pruned to eliminate duplicates Z: 36 20.079 1.907 0.748 0.493 0.829 0.543 CB 1.238 57 residues pruned to eliminate duplicates Z: 9 5.344 1.570 0.215 0.502 0.875 0.500 CB 1.130 9 residues pruned to eliminate duplicates Z: 9 3.433 1.579 -0.147 0.343 0.875 0.500 CB 1.221 9 residues pruned to eliminate duplicates Z: 8 6.501 1.670 0.788 0.420 0.714 0.571 N 1.252 7 residues pruned to eliminate duplicates Z: 26 21.903 1.920 0.893 0.436 0.960 0.600 CB 1.341 73 residues pruned to eliminate duplicates 6 1.343 1.222 0.411 0.566 0.800 0.800 CB 0.408 ? Z: 6 3.267 1.613 0.076 0.566 0.800 0.200 CA 0.987 Z: 7 8.094 1.718 0.623 0.798 1.000 0.833 CB 0.913 Z: 10 8.092 1.696 0.509 0.525 1.000 0.444 CB 1.028 9 residues pruned to eliminate duplicates Z: 16 6.351 1.660 0.450 0.387 0.667 0.400 CB 1.152 16 residues pruned to eliminate duplicates Z: 10 9.599 1.861 0.425 0.375 0.889 0.444 CA 1.551 10 residues pruned to eliminate duplicates Z: 10 4.866 1.782 0.456 0.419 0.667 0.333 CB 1.021 10 residues pruned to eliminate duplicates Z: 11 15.319 2.018 0.964 0.431 0.900 0.600 CA 1.459 Z: 7 3.727 1.706 0.793 0.341 0.667 0.500 CB 0.887 7 residues pruned to eliminate duplicates Z: 8 6.093 1.638 0.557 0.615 1.000 0.714 CB 0.810 Z: 9 4.154 1.583 0.570 0.477 0.625 0.375 N 0.968 9 residues pruned to eliminate duplicates Z: 6 3.421 1.681 0.070 0.577 0.800 0.400 CB 0.987 Z: 12 5.865 1.300 0.455 0.768 0.909 0.636 CB 0.811 9 residues pruned to eliminate duplicates Z: 6 4.674 1.728 0.871 0.483 0.800 0.400 CB 0.822 Z: 10 18.861 1.812 1.012 0.814 1.000 0.889 CA 1.313 10 residues pruned to eliminate duplicates Z: 14 6.359 1.697 0.383 0.379 0.846 0.231 CB 1.011 14 residues pruned to eliminate duplicates Z: 13 9.697 1.665 0.685 0.399 0.833 0.500 CB 1.333 Z: 13 6.214 1.793 0.596 0.420 0.750 0.583 CB 0.909 Z: 15 13.872 1.933 0.779 0.521 0.857 0.643 CA 1.231 15 residues pruned to eliminate duplicates 6 1.603 1.488 -0.041 0.427 0.800 0.600 CB 0.677 ? Z: 13 5.891 1.682 0.485 0.262 0.667 0.250 C 1.341 17 residues pruned to eliminate duplicates Z: 16 8.969 1.955 0.598 0.529 1.000 0.800 CB 0.720 16 residues pruned to eliminate duplicates Z: 7 9.149 1.811 1.034 0.466 0.833 0.500 CB 1.260 7 residues pruned to eliminate duplicates Z: 11 4.433 1.365 0.358 0.495 0.700 0.600 C 1.086 11 residues pruned to eliminate duplicates Z: 7 5.030 1.635 0.398 0.480 1.000 0.667 C 0.917 7 residues pruned to eliminate duplicates Z: 19 6.062 1.650 0.457 0.347 0.722 0.389 CB 0.972 17 residues pruned to eliminate duplicates Z: 12 7.323 1.712 0.581 0.585 0.727 0.636 CB 1.034 Z: 14 7.729 1.628 0.615 0.470 0.846 0.462 CB 0.994 12 residues pruned to eliminate duplicates Z: 14 14.504 2.053 0.898 0.387 0.923 0.462 CB 1.260 14 residues pruned to eliminate duplicates 6 1.136 1.481 0.484 0.226 1.000 0.600 CB 0.318 ? Z: 8 7.484 1.635 0.256 0.758 1.000 0.857 CB 1.095 14 residues pruned to eliminate duplicates Z: 19 8.222 1.676 0.833 0.382 0.778 0.556 CB 0.920 19 residues pruned to eliminate duplicates Z: 11 7.880 1.682 0.355 0.560 1.000 0.600 CB 1.031 11 residues pruned to eliminate duplicates Z: 8 3.703 1.670 0.408 0.351 0.714 0.429 CB 0.979 Z: 11 3.780 1.361 0.393 0.420 0.600 0.500 N 1.143 Z: 6 9.713 1.539 0.665 0.808 1.000 0.800 CA 1.296 6 residues pruned to eliminate duplicates Z: 8 6.324 1.663 0.387 0.713 0.857 0.571 CB 0.997 4 residues pruned to eliminate duplicates Z: 8 7.053 1.534 0.720 0.599 0.857 0.571 CA 1.072 8 residues pruned to eliminate duplicates Z: 6 2.550 1.474 0.131 0.561 0.800 0.600 CB 0.806 6 residues pruned to eliminate duplicates Z: 15 12.776 1.651 0.844 0.442 0.929 0.714 CA 1.282 15 residues pruned to eliminate duplicates Z: 11 7.513 1.892 0.814 0.395 0.800 0.600 CB 0.967 11 residues pruned to eliminate duplicates Z: 32 20.108 1.914 0.828 0.470 0.839 0.581 CA 1.269 46 residues pruned to eliminate duplicates Z: 27 23.873 2.109 0.796 0.442 0.923 0.538 CB 1.422 27 residues pruned to eliminate duplicates Z: 15 7.971 1.639 0.282 0.524 0.929 0.500 CB 1.065 15 residues pruned to eliminate duplicates Z: 10 8.522 1.674 0.269 0.593 1.000 0.556 CA 1.223 10 residues pruned to eliminate duplicates Z: 8 10.584 1.728 0.492 0.903 1.000 1.000 CB 1.106 8 residues pruned to eliminate duplicates Z: 6 3.389 1.362 0.731 0.388 0.800 0.600 CA 0.905 Z: 8 3.619 1.402 0.200 0.426 1.000 0.429 CB 0.878 5 residues pruned to eliminate duplicates Z: 21 6.688 1.824 0.241 0.388 0.700 0.450 CB 1.063 21 residues pruned to eliminate duplicates Z: 11 5.943 1.627 0.571 0.504 0.800 0.600 CB 0.915 11 residues pruned to eliminate duplicates Z: 12 2.541 1.343 0.306 0.317 0.818 0.364 CB 0.654 6 1.783 1.634 0.109 0.425 0.800 0.400 CB 0.594 ? Z: 9 4.949 1.577 0.217 0.539 0.875 0.750 CB 1.003 9 residues pruned to eliminate duplicates Z: 8 2.241 1.394 0.411 0.372 0.571 0.429 N 0.864 Z: 9 4.167 1.653 0.068 0.472 0.875 0.625 CB 0.982 9 residues pruned to eliminate duplicates Z: 7 2.744 1.401 0.440 0.351 1.000 0.667 CB 0.653 Z: 10 4.957 1.507 0.677 0.348 0.889 0.667 CB 0.867 Z: 6 4.605 1.598 0.888 0.149 0.800 0.400 CB 1.314 Z: 6 9.087 1.528 0.747 0.808 1.000 0.800 CA 1.163 6 residues pruned to eliminate duplicates Z: 9 10.324 1.753 0.850 0.531 0.875 0.625 CB 1.247 Z: 7 3.228 1.570 -0.005 0.496 0.667 0.500 CA 1.271 7 residues pruned to eliminate duplicates Z: 7 6.882 1.630 0.559 0.643 0.833 0.833 CB 1.162 Z: 8 4.999 1.676 0.571 0.705 0.857 0.714 CB 0.695 Z: 7 2.527 1.202 0.650 0.426 0.667 0.500 N 0.843 Z: 11 6.906 1.588 0.649 0.401 0.900 0.500 CB 1.028 11 residues pruned to eliminate duplicates Z: 6 6.710 1.523 0.917 0.572 0.800 0.600 CB 1.198 6 residues pruned to eliminate duplicates Z: 47 21.850 2.056 0.743 0.434 0.826 0.500 CB 1.164 47 residues pruned to eliminate duplicates Z: 6 5.182 1.660 0.412 0.838 0.600 0.400 CB 1.231 6 residues pruned to eliminate duplicates Z: 16 6.200 1.620 0.221 0.445 0.867 0.533 CB 0.988 16 residues pruned to eliminate duplicates Z: 14 8.719 1.562 0.823 0.401 0.923 0.462 CB 1.021 13 residues pruned to eliminate duplicates Z: 7 5.831 1.636 0.562 0.366 0.833 0.500 CA 1.291 7 residues pruned to eliminate duplicates Z: 21 14.471 1.882 0.612 0.436 0.850 0.450 CB 1.341 20 residues pruned to eliminate duplicates Z: 57 26.458 1.884 0.804 0.486 0.875 0.607 CB 1.207 43 residues pruned to eliminate duplicates Z: 10 8.325 1.897 0.437 0.501 0.889 0.556 CB 1.144 7 residues pruned to eliminate duplicates Z: 6 3.655 1.541 0.627 0.475 0.800 0.600 CA 0.836 Z: 20 11.009 1.731 0.731 0.441 0.842 0.579 CB 1.063 20 residues pruned to eliminate duplicates Z: 10 2.833 1.427 0.207 0.519 0.778 0.667 CB 0.692 Z: 17 7.486 1.533 0.675 0.498 0.938 0.562 CB 0.779 17 residues pruned to eliminate duplicates Z: 12 2.775 1.372 0.579 0.299 0.727 0.455 CB 0.665 12 residues pruned to eliminate duplicates Z: 10 7.058 1.750 0.594 0.398 1.000 0.333 CA 0.939 Z: 6 2.091 1.082 0.846 0.772 1.000 0.800 C 0.368 Z: 9 7.660 1.979 0.690 0.500 0.875 0.500 CB 0.926 7 residues pruned to eliminate duplicates Z: 6 4.011 1.566 0.382 0.627 0.600 0.200 CB 1.225 Z: 10 6.674 1.880 0.630 0.269 0.778 0.444 CB 1.213 Z: 11 4.086 1.453 0.330 0.458 0.700 0.500 CB 0.996 Z: 21 13.057 1.919 0.504 0.401 0.900 0.450 CB 1.248 21 residues pruned to eliminate duplicates Z: 7 4.623 1.611 0.125 0.598 1.000 0.667 CB 0.949 Z: 6 2.823 1.424 -0.041 0.624 1.000 0.600 CB 0.823 6 residues pruned to eliminate duplicates Z: 15 7.826 1.636 0.435 0.466 0.786 0.500 CB 1.174 15 residues pruned to eliminate duplicates Z: 7 2.433 1.557 0.163 0.248 0.667 0.500 CB 1.101 7 residues pruned to eliminate duplicates Z: 7 3.667 1.270 0.704 0.338 0.833 0.667 CB 0.990 Z: 9 3.428 1.589 0.593 0.381 0.750 0.500 CB 0.725 10 residues pruned to eliminate duplicates Z: 8 6.703 1.588 0.732 0.494 0.714 0.571 O 1.298 8 residues pruned to eliminate duplicates Z: 7 3.348 1.681 1.014 0.359 0.667 0.667 CB 0.705 7 residues pruned to eliminate duplicates 7 1.511 1.328 -0.036 0.249 0.667 0.500 CB 0.966 ? Z: 10 7.168 1.433 0.805 0.436 0.889 0.444 CB 1.110 Z: 12 2.957 1.595 0.381 0.366 0.636 0.455 CB 0.735 8 1.969 1.354 0.227 0.640 0.857 0.571 CB 0.459 ? Z: 9 4.866 1.578 0.290 0.408 1.000 0.625 CB 0.931 Z: 29 18.878 2.143 0.649 0.442 0.857 0.429 CB 1.250 29 residues pruned to eliminate duplicates Z: 17 10.342 1.705 0.657 0.590 0.812 0.500 CB 1.033 28 residues pruned to eliminate duplicates Z: 10 4.992 1.552 0.387 0.483 0.889 0.778 CB 0.885 Z: 6 2.092 1.163 0.317 0.693 0.600 0.600 CA 0.854 Z: 10 3.881 1.440 0.445 0.411 0.667 0.222 N 1.024 10 residues pruned to eliminate duplicates 397 residues left after pruning, divided into chains as follows: A: 6 B: 71 C: 45 D: 39 E: 28 F: 9 G: 15 H: 11 I: 59 J: 39 K: 15 L: 6 M: 17 N: 17 O: 20 CC for partial structure against native data = 31.46 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.366, Connect. = 0.662 for dens.mod. cycle 1 = 0.300, Contrast = 0.430, Connect. = 0.690 for dens.mod. cycle 2 = 0.300, Contrast = 0.519, Connect. = 0.732 for dens.mod. cycle 3 = 0.300, Contrast = 0.533, Connect. = 0.738 for dens.mod. cycle 4 = 0.300, Contrast = 0.547, Connect. = 0.743 for dens.mod. cycle 5 = 0.300, Contrast = 0.554, Connect. = 0.746 for dens.mod. cycle 6 = 0.300, Contrast = 0.560, Connect. = 0.749 for dens.mod. cycle 7 = 0.300, Contrast = 0.564, Connect. = 0.752 for dens.mod. cycle 8 = 0.300, Contrast = 0.566, Connect. = 0.753 for dens.mod. cycle 9 = 0.300, Contrast = 0.568, Connect. = 0.754 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2997 peaks > 0.5 sigma used to seed fragment search Space for about 617 unique residues taking solvent into account 589 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 31 29.200 2.166 1.016 0.453 0.833 0.533 CB 1.537 B: 49 35.849 2.222 0.910 0.491 0.854 0.604 CB 1.440 C: 36 27.247 2.083 0.603 0.432 0.943 0.686 CB 1.570 D: 11 16.512 1.972 0.756 0.532 0.900 0.800 CA 1.624 E: 20 20.224 2.070 0.934 0.480 1.000 0.579 CB 1.182 20 residues pruned to eliminate duplicates F: 53 30.286 2.157 0.611 0.476 0.904 0.519 CB 1.370 53 residues pruned to eliminate duplicates G: 61 38.158 2.257 0.843 0.440 0.850 0.550 CB 1.482 31 residues pruned to eliminate duplicates H: 49 32.715 2.223 0.779 0.448 0.833 0.521 CB 1.511 49 residues pruned to eliminate duplicates I: 29 17.222 1.982 0.517 0.516 0.857 0.464 CB 1.243 J: 25 15.639 1.954 0.691 0.375 0.792 0.542 CB 1.395 K: 13 22.121 2.160 0.859 0.535 0.917 0.583 CA 1.677 14 residues pruned to eliminate duplicates L: 17 16.638 2.103 0.396 0.465 0.875 0.688 CA 1.678 17 residues pruned to eliminate duplicates M: 49 29.772 2.165 0.770 0.427 0.896 0.667 CB 1.351 10 residues pruned to eliminate duplicates N: 52 33.815 2.218 0.670 0.455 0.922 0.529 CB 1.452 48 residues pruned to eliminate duplicates O: 63 32.610 2.115 0.683 0.483 0.871 0.468 CB 1.359 53 residues pruned to eliminate duplicates P: 6 6.512 1.588 0.658 0.769 0.800 0.600 N 1.089 6 residues pruned to eliminate duplicates Q: 11 13.139 1.861 0.840 0.538 0.800 0.600 CB 1.461 11 residues pruned to eliminate duplicates R: 17 17.765 1.982 0.829 0.507 0.938 0.500 CB 1.297 S: 42 28.730 2.085 0.868 0.493 0.878 0.634 CB 1.322 41 residues pruned to eliminate duplicates T: 29 26.212 2.057 0.759 0.433 0.929 0.643 CA 1.580 21 residues pruned to eliminate duplicates U: 22 31.054 2.296 1.045 0.528 0.952 0.714 CB 1.474 22 residues pruned to eliminate duplicates V: 26 15.933 2.061 0.398 0.502 0.920 0.480 CB 1.199 26 residues pruned to eliminate duplicates W: 20 15.121 1.870 0.729 0.425 0.895 0.474 CB 1.296 19 residues pruned to eliminate duplicates X: 32 24.987 2.239 0.669 0.424 0.839 0.484 CB 1.550 32 residues pruned to eliminate duplicates Y: 37 27.303 2.212 0.859 0.447 0.778 0.556 CB 1.502 37 residues pruned to eliminate duplicates Z: 51 31.261 2.221 0.756 0.507 0.820 0.460 CB 1.373 51 residues pruned to eliminate duplicates Z: 28 25.759 2.205 0.817 0.481 0.815 0.556 CB 1.547 28 residues pruned to eliminate duplicates Z: 49 29.004 2.171 0.698 0.448 0.833 0.562 CB 1.438 49 residues pruned to eliminate duplicates Z: 42 28.326 2.178 0.716 0.486 0.854 0.537 CB 1.407 40 residues pruned to eliminate duplicates Z: 26 19.347 2.021 0.807 0.501 0.920 0.560 CB 1.151 30 residues pruned to eliminate duplicates Z: 14 14.902 1.997 0.637 0.433 0.846 0.615 CA 1.601 9 residues pruned to eliminate duplicates Z: 10 13.596 2.086 0.642 0.421 0.889 0.556 CA 1.617 10 residues pruned to eliminate duplicates Z: 10 9.901 1.994 0.810 0.460 1.000 0.778 CB 0.952 Z: 8 9.899 2.043 0.309 0.875 1.000 0.857 CB 1.018 Z: 51 29.133 2.118 0.629 0.464 0.920 0.460 CB 1.347 40 residues pruned to eliminate duplicates Z: 19 13.111 1.982 0.533 0.342 0.778 0.444 CB 1.555 19 residues pruned to eliminate duplicates Z: 32 27.617 2.217 0.781 0.528 0.935 0.581 CB 1.307 32 residues pruned to eliminate duplicates Z: 22 22.237 2.241 0.967 0.380 0.857 0.571 CB 1.459 22 residues pruned to eliminate duplicates Z: 21 14.463 1.994 0.572 0.357 0.900 0.600 CA 1.337 21 residues pruned to eliminate duplicates Z: 48 28.680 2.150 0.758 0.444 0.851 0.511 CB 1.379 48 residues pruned to eliminate duplicates Z: 10 12.195 1.954 0.859 0.518 0.778 0.778 CA 1.413 Z: 16 12.077 1.929 0.524 0.394 0.867 0.267 CB 1.370 16 residues pruned to eliminate duplicates Z: 34 15.612 1.911 0.702 0.350 0.788 0.485 CB 1.248 34 residues pruned to eliminate duplicates Z: 33 28.944 2.141 1.048 0.444 0.844 0.625 CB 1.465 26 residues pruned to eliminate duplicates Z: 49 39.095 2.229 0.918 0.489 0.896 0.604 CB 1.489 51 residues pruned to eliminate duplicates Z: 44 22.097 2.011 0.820 0.381 0.814 0.581 CB 1.284 44 residues pruned to eliminate duplicates Z: 27 15.584 1.883 0.637 0.439 0.885 0.654 CB 1.194 27 residues pruned to eliminate duplicates Z: 33 35.308 2.319 0.883 0.495 0.906 0.688 CB 1.584 33 residues pruned to eliminate duplicates Z: 37 27.907 2.042 0.747 0.443 0.917 0.611 CB 1.508 26 residues pruned to eliminate duplicates Z: 11 9.708 1.983 0.447 0.497 0.800 0.400 CB 1.342 Z: 12 16.099 2.020 0.617 0.366 1.000 0.636 CB 1.715 Z: 26 17.042 1.900 0.743 0.434 0.880 0.560 CB 1.252 23 residues pruned to eliminate duplicates Z: 11 11.944 1.870 0.831 0.473 0.800 0.500 CB 1.417 11 residues pruned to eliminate duplicates Z: 27 25.849 2.110 0.889 0.464 0.885 0.500 CB 1.492 27 residues pruned to eliminate duplicates Z: 10 9.067 2.014 0.488 0.487 0.778 0.444 CB 1.314 10 residues pruned to eliminate duplicates Z: 55 33.326 2.231 0.830 0.458 0.815 0.556 CB 1.423 64 residues pruned to eliminate duplicates Z: 9 11.967 1.955 0.460 0.676 0.875 0.625 CB 1.441 Z: 17 19.298 2.104 0.879 0.531 0.875 0.625 CB 1.353 17 residues pruned to eliminate duplicates Z: 25 14.820 1.947 0.631 0.350 0.833 0.583 CB 1.344 25 residues pruned to eliminate duplicates Z: 9 14.049 1.981 1.492 0.504 0.875 0.625 CA 1.146 9 residues pruned to eliminate duplicates Z: 26 17.943 1.887 0.789 0.406 0.920 0.600 CB 1.275 29 residues pruned to eliminate duplicates Z: 6 10.270 1.714 1.077 0.774 0.800 0.600 CA 1.266 6 residues pruned to eliminate duplicates Z: 20 17.654 2.205 0.825 0.381 0.737 0.421 CA 1.550 20 residues pruned to eliminate duplicates Z: 13 6.636 1.692 0.562 0.471 0.750 0.333 CB 0.995 13 residues pruned to eliminate duplicates Z: 41 31.694 2.273 0.696 0.477 0.900 0.525 CB 1.479 41 residues pruned to eliminate duplicates Z: 34 19.366 1.976 0.890 0.441 0.909 0.515 CB 1.055 34 residues pruned to eliminate duplicates Z: 11 7.820 1.709 0.620 0.471 0.900 0.600 CB 1.022 Z: 20 15.109 1.978 0.677 0.516 0.842 0.474 CB 1.222 20 residues pruned to eliminate duplicates Z: 21 17.899 2.057 0.848 0.353 0.900 0.550 CB 1.373 21 residues pruned to eliminate duplicates Z: 15 21.073 2.205 1.118 0.508 0.929 0.643 CB 1.288 15 residues pruned to eliminate duplicates Z: 49 35.632 2.233 0.795 0.514 0.917 0.562 CB 1.380 49 residues pruned to eliminate duplicates Z: 26 25.526 2.099 1.012 0.452 0.880 0.480 CB 1.443 26 residues pruned to eliminate duplicates Z: 7 8.885 1.815 0.934 0.261 1.000 0.667 CB 1.359 7 residues pruned to eliminate duplicates Z: 10 22.739 2.311 0.772 0.606 1.000 0.444 CB 1.674 10 residues pruned to eliminate duplicates Z: 8 10.364 1.931 0.303 0.876 1.000 0.857 CB 1.132 7 residues pruned to eliminate duplicates Z: 30 13.743 2.061 0.357 0.444 0.759 0.552 CB 1.274 30 residues pruned to eliminate duplicates Z: 8 12.128 1.833 0.724 0.644 0.857 0.571 N 1.480 Z: 50 35.832 2.199 0.767 0.479 0.918 0.571 CB 1.466 50 residues pruned to eliminate duplicates Z: 26 21.935 2.102 0.911 0.439 0.840 0.520 CB 1.385 26 residues pruned to eliminate duplicates Z: 19 18.098 2.071 0.309 0.575 1.000 0.556 CB 1.463 16 residues pruned to eliminate duplicates Z: 11 11.126 2.167 0.741 0.508 0.700 0.400 CB 1.322 11 residues pruned to eliminate duplicates Z: 85 42.533 2.247 0.813 0.430 0.845 0.488 CB 1.450 85 residues pruned to eliminate duplicates Z: 25 20.105 1.961 0.699 0.458 0.917 0.583 CB 1.403 25 residues pruned to eliminate duplicates Z: 15 16.944 2.021 0.660 0.554 0.786 0.643 CB 1.630 15 residues pruned to eliminate duplicates Z: 49 27.503 2.113 0.794 0.429 0.854 0.542 CB 1.319 49 residues pruned to eliminate duplicates Z: 8 14.388 1.979 0.637 0.911 1.000 0.857 CB 1.190 8 residues pruned to eliminate duplicates Z: 49 43.792 2.202 0.965 0.517 0.938 0.479 CB 1.533 49 residues pruned to eliminate duplicates Z: 26 25.101 2.273 0.817 0.455 0.840 0.600 CB 1.515 26 residues pruned to eliminate duplicates Z: 25 27.523 2.139 1.017 0.484 0.917 0.625 CB 1.443 25 residues pruned to eliminate duplicates Z: 8 11.479 1.880 1.025 0.616 0.857 0.714 CB 1.191 8 residues pruned to eliminate duplicates Z: 14 6.338 1.641 0.464 0.465 0.769 0.462 CB 0.986 14 residues pruned to eliminate duplicates Z: 13 13.757 2.128 0.485 0.624 0.833 0.667 CB 1.342 13 residues pruned to eliminate duplicates Z: 13 6.769 1.654 0.590 0.240 0.917 0.417 CB 1.095 Z: 42 32.282 2.248 0.873 0.498 0.805 0.585 CB 1.491 42 residues pruned to eliminate duplicates Z: 26 16.144 1.884 0.684 0.463 0.840 0.600 CB 1.258 26 residues pruned to eliminate duplicates Z: 37 23.601 2.045 0.544 0.454 0.861 0.583 CB 1.517 37 residues pruned to eliminate duplicates Z: 50 33.819 2.207 0.974 0.468 0.816 0.551 CB 1.403 50 residues pruned to eliminate duplicates Z: 35 19.204 1.933 0.605 0.340 0.853 0.529 CB 1.481 35 residues pruned to eliminate duplicates Z: 7 6.152 1.746 -0.177 0.727 1.000 0.833 CB 1.424 Z: 6 4.182 1.886 -0.391 0.623 1.000 0.600 O 1.451 6 residues pruned to eliminate duplicates Z: 7 4.670 1.408 0.333 0.706 0.833 0.833 CA 1.011 7 residues pruned to eliminate duplicates Z: 10 10.927 2.050 0.806 0.658 0.889 0.667 CB 0.956 10 residues pruned to eliminate duplicates Z: 18 17.054 2.035 0.768 0.446 0.824 0.471 CB 1.475 18 residues pruned to eliminate duplicates Z: 10 17.218 1.905 0.679 0.860 1.000 0.667 CA 1.319 9 residues pruned to eliminate duplicates Z: 17 13.601 1.911 0.695 0.495 0.812 0.500 CB 1.299 17 residues pruned to eliminate duplicates Z: 35 29.956 2.273 0.699 0.499 0.912 0.559 CB 1.461 35 residues pruned to eliminate duplicates Z: 49 34.729 2.232 0.777 0.504 0.896 0.542 CB 1.405 63 residues pruned to eliminate duplicates Z: 14 12.401 1.931 0.634 0.634 0.769 0.462 CB 1.249 Z: 22 14.632 1.966 0.603 0.534 0.905 0.619 CB 1.082 17 residues pruned to eliminate duplicates Z: 12 12.050 1.980 0.726 0.437 0.818 0.545 CB 1.386 12 residues pruned to eliminate duplicates Z: 15 11.445 1.820 0.704 0.472 0.857 0.643 CB 1.185 11 residues pruned to eliminate duplicates Z: 34 26.831 2.265 0.696 0.482 0.848 0.515 CB 1.460 34 residues pruned to eliminate duplicates Z: 22 16.220 1.977 0.584 0.513 0.905 0.381 CB 1.233 28 residues pruned to eliminate duplicates Z: 22 16.802 2.010 0.683 0.447 0.952 0.524 CB 1.202 23 residues pruned to eliminate duplicates Z: 49 24.477 2.041 0.736 0.449 0.792 0.500 CB 1.328 49 residues pruned to eliminate duplicates Z: 8 5.601 1.953 0.949 0.476 0.714 0.714 CB 0.798 8 residues pruned to eliminate duplicates Z: 24 11.452 1.878 0.462 0.446 0.826 0.435 CB 1.113 24 residues pruned to eliminate duplicates Z: 48 35.872 2.222 0.748 0.516 0.936 0.511 CB 1.417 48 residues pruned to eliminate duplicates Z: 13 6.580 1.810 0.234 0.351 0.917 0.750 CB 1.090 13 residues pruned to eliminate duplicates Z: 51 30.507 2.201 0.980 0.428 0.780 0.460 CB 1.368 51 residues pruned to eliminate duplicates Z: 31 17.362 1.961 0.606 0.510 0.867 0.567 CB 1.149 31 residues pruned to eliminate duplicates Z: 63 35.416 2.290 0.697 0.431 0.871 0.516 CB 1.427 63 residues pruned to eliminate duplicates Z: 23 13.451 1.935 0.482 0.492 0.773 0.591 CB 1.304 23 residues pruned to eliminate duplicates Z: 37 22.837 2.039 0.520 0.405 0.917 0.611 CA 1.480 37 residues pruned to eliminate duplicates Z: 9 7.290 1.790 0.644 0.328 0.875 0.500 CB 1.209 9 residues pruned to eliminate duplicates Z: 7 7.361 1.878 1.217 0.653 0.833 0.667 CB 0.751 Z: 36 28.178 2.097 0.871 0.442 0.829 0.571 CB 1.556 36 residues pruned to eliminate duplicates Z: 49 38.784 2.239 0.853 0.508 0.938 0.667 CB 1.428 49 residues pruned to eliminate duplicates Z: 18 15.445 1.993 0.431 0.759 0.882 0.647 CB 1.183 22 residues pruned to eliminate duplicates Z: 6 2.789 1.568 0.361 0.609 0.800 0.600 CB 0.659 6 residues pruned to eliminate duplicates Z: 11 9.532 1.805 0.779 0.572 0.800 0.700 CB 1.094 11 residues pruned to eliminate duplicates Z: 10 6.793 1.648 0.700 0.512 0.889 0.778 CB 0.899 10 residues pruned to eliminate duplicates Z: 29 18.009 1.885 0.809 0.454 0.893 0.536 CB 1.172 29 residues pruned to eliminate duplicates Z: 25 19.138 1.985 0.700 0.481 0.875 0.542 CB 1.348 25 residues pruned to eliminate duplicates Z: 49 38.274 2.276 0.815 0.451 0.917 0.500 CB 1.534 49 residues pruned to eliminate duplicates Z: 10 6.217 1.520 0.782 0.369 0.889 0.444 N 0.991 Z: 9 4.623 1.719 0.284 0.316 0.750 0.375 CB 1.209 Z: 28 12.769 1.873 0.672 0.358 0.926 0.667 CB 0.988 28 residues pruned to eliminate duplicates Z: 10 4.782 1.692 -0.214 0.424 1.000 0.778 N 1.297 Z: 11 11.722 1.819 0.799 0.631 1.000 0.800 CB 1.001 Z: 27 21.018 2.130 0.655 0.423 0.846 0.538 CA 1.497 27 residues pruned to eliminate duplicates Z: 6 7.219 1.694 1.168 0.456 0.800 0.600 N 1.148 Z: 41 24.086 1.999 0.523 0.443 0.925 0.550 CB 1.434 41 residues pruned to eliminate duplicates Z: 25 24.730 2.207 0.869 0.521 0.917 0.583 CB 1.307 25 residues pruned to eliminate duplicates Z: 22 17.042 1.994 0.529 0.490 0.905 0.571 CB 1.361 22 residues pruned to eliminate duplicates 11 1.422 1.429 0.097 0.150 0.600 0.400 CB 0.735 ? Z: 19 13.936 1.889 0.910 0.412 0.889 0.500 CB 1.122 19 residues pruned to eliminate duplicates Z: 19 14.072 2.066 0.691 0.388 0.778 0.444 CB 1.374 19 residues pruned to eliminate duplicates Z: 7 6.244 1.790 0.270 0.839 1.000 0.667 CB 0.837 Z: 40 27.831 2.075 0.676 0.461 0.872 0.641 CB 1.529 40 residues pruned to eliminate duplicates Z: 6 8.803 1.787 0.562 0.888 1.000 1.000 CB 1.017 7 residues pruned to eliminate duplicates Z: 7 6.574 1.525 0.164 0.801 1.000 0.667 CA 1.162 7 residues pruned to eliminate duplicates Z: 10 5.845 1.627 0.037 0.403 1.000 0.444 CB 1.279 Z: 27 19.257 1.962 0.682 0.498 0.923 0.615 CB 1.242 26 residues pruned to eliminate duplicates Z: 61 40.003 2.244 0.982 0.437 0.833 0.550 CB 1.488 61 residues pruned to eliminate duplicates Z: 18 16.070 2.096 0.684 0.428 0.882 0.529 CB 1.349 18 residues pruned to eliminate duplicates Z: 16 11.813 1.711 0.593 0.629 0.867 0.667 CB 1.143 6 residues pruned to eliminate duplicates Z: 23 16.480 2.073 0.551 0.342 0.864 0.273 CB 1.503 23 residues pruned to eliminate duplicates Z: 7 7.651 1.855 1.040 0.584 0.833 0.333 CB 0.914 Z: 29 22.964 2.202 0.682 0.432 0.821 0.429 CA 1.531 29 residues pruned to eliminate duplicates Z: 18 19.783 2.079 0.480 0.602 1.000 0.706 CB 1.415 18 residues pruned to eliminate duplicates Z: 7 8.997 1.744 0.936 0.722 0.833 0.833 N 1.068 Z: 7 5.940 1.752 0.756 0.536 0.833 0.667 CB 0.913 7 residues pruned to eliminate duplicates Z: 9 11.933 2.070 0.442 0.575 1.000 0.625 CB 1.314 9 residues pruned to eliminate duplicates Z: 9 6.831 1.791 0.214 0.387 0.875 0.500 CA 1.431 Z: 7 5.738 1.685 0.218 0.520 1.000 0.500 CB 1.119 7 residues pruned to eliminate duplicates Z: 23 20.908 1.952 0.764 0.541 0.909 0.591 CB 1.367 23 residues pruned to eliminate duplicates Z: 48 30.420 2.272 0.626 0.462 0.830 0.574 CB 1.505 48 residues pruned to eliminate duplicates Z: 35 23.426 2.035 0.620 0.389 0.882 0.647 CB 1.553 35 residues pruned to eliminate duplicates Z: 18 7.838 1.710 0.458 0.477 0.765 0.412 CB 1.021 14 residues pruned to eliminate duplicates Z: 18 11.789 1.871 0.858 0.407 0.824 0.588 CB 1.101 18 residues pruned to eliminate duplicates Z: 11 6.585 1.529 0.149 0.565 0.900 0.600 CA 1.236 11 residues pruned to eliminate duplicates Z: 20 14.008 1.977 0.552 0.416 0.789 0.526 CB 1.448 20 residues pruned to eliminate duplicates Z: 6 4.731 1.684 -0.080 0.862 1.000 0.800 CB 1.002 6 residues pruned to eliminate duplicates Z: 48 32.448 2.224 0.669 0.458 0.872 0.383 CB 1.526 48 residues pruned to eliminate duplicates Z: 25 15.600 1.815 0.699 0.351 0.917 0.500 CB 1.324 21 residues pruned to eliminate duplicates Z: 19 12.698 1.859 0.772 0.463 0.889 0.556 CB 1.061 14 residues pruned to eliminate duplicates Z: 6 7.784 1.634 0.395 0.834 1.000 0.800 CB 1.145 Z: 23 21.654 2.053 0.976 0.451 0.818 0.500 CB 1.463 23 residues pruned to eliminate duplicates Z: 34 18.571 2.279 0.557 0.472 0.697 0.576 CB 1.346 34 residues pruned to eliminate duplicates Z: 17 13.921 1.747 0.835 0.420 0.938 0.562 CB 1.258 7 residues pruned to eliminate duplicates Z: 16 15.504 2.044 0.375 0.539 0.867 0.733 CA 1.583 16 residues pruned to eliminate duplicates Z: 20 14.200 1.972 0.366 0.547 0.895 0.474 CB 1.291 20 residues pruned to eliminate duplicates 7 1.767 1.598 -0.426 0.619 0.833 0.500 CB 0.843 ? Z: 11 9.812 1.772 0.484 0.412 1.000 0.600 CB 1.293 11 residues pruned to eliminate duplicates Z: 16 11.828 1.797 0.659 0.474 0.933 0.600 CB 1.126 16 residues pruned to eliminate duplicates Z: 32 27.077 2.283 0.685 0.553 0.839 0.581 CB 1.432 32 residues pruned to eliminate duplicates Z: 7 8.507 1.787 0.260 0.872 1.000 0.667 CB 1.124 7 residues pruned to eliminate duplicates Z: 29 21.980 1.876 1.033 0.520 0.857 0.679 CB 1.246 29 residues pruned to eliminate duplicates Z: 33 19.573 1.943 0.677 0.436 0.875 0.531 CB 1.297 33 residues pruned to eliminate duplicates Z: 6 3.543 1.517 0.470 0.297 0.800 0.600 CB 1.114 6 residues pruned to eliminate duplicates Z: 13 8.833 1.787 0.548 0.481 0.833 0.583 CB 1.128 13 residues pruned to eliminate duplicates Z: 7 4.964 1.826 0.009 0.514 0.833 0.500 N 1.302 7 residues pruned to eliminate duplicates Z: 36 26.769 2.086 0.701 0.429 0.914 0.629 CB 1.502 36 residues pruned to eliminate duplicates Z: 27 26.811 2.210 0.796 0.467 0.923 0.462 CB 1.484 27 residues pruned to eliminate duplicates Z: 10 9.946 1.907 0.563 0.544 0.889 0.667 CB 1.199 10 residues pruned to eliminate duplicates Z: 18 17.429 2.045 0.827 0.508 0.882 0.765 CB 1.271 18 residues pruned to eliminate duplicates Z: 12 12.113 1.967 0.359 0.351 1.000 0.545 CB 1.606 12 residues pruned to eliminate duplicates Z: 6 8.890 1.665 0.769 0.807 0.800 0.600 CA 1.291 6 residues pruned to eliminate duplicates Z: 40 24.270 2.026 0.621 0.394 0.897 0.564 CB 1.475 40 residues pruned to eliminate duplicates Z: 11 10.988 1.728 0.672 0.737 1.000 0.800 CB 0.972 Z: 7 4.602 1.588 0.243 0.808 1.000 0.833 CB 0.728 7 residues pruned to eliminate duplicates Z: 6 6.600 1.927 0.582 0.371 1.000 0.800 CA 1.111 6 residues pruned to eliminate duplicates Z: 6 8.782 1.876 0.354 0.884 1.000 0.800 CB 1.117 6 residues pruned to eliminate duplicates Z: 12 11.549 1.950 0.715 0.517 0.818 0.455 CB 1.251 12 residues pruned to eliminate duplicates Z: 11 12.693 1.998 0.879 0.532 0.900 0.600 CB 1.151 13 residues pruned to eliminate duplicates Z: 30 18.065 1.897 0.574 0.534 0.897 0.621 CB 1.212 30 residues pruned to eliminate duplicates Z: 19 14.931 1.969 0.908 0.472 0.833 0.500 CB 1.156 19 residues pruned to eliminate duplicates Z: 9 3.480 1.682 0.105 0.280 0.750 0.375 N 1.130 9 residues pruned to eliminate duplicates Z: 6 3.859 1.839 0.222 0.652 0.600 0.600 CA 1.111 6 residues pruned to eliminate duplicates Z: 6 12.031 1.717 1.528 0.690 0.800 0.800 CB 1.302 6 residues pruned to eliminate duplicates Z: 28 24.276 2.269 0.672 0.464 0.815 0.556 CB 1.567 28 residues pruned to eliminate duplicates Z: 17 13.622 1.978 0.542 0.695 0.875 0.625 CB 1.067 17 residues pruned to eliminate duplicates Z: 6 11.042 1.555 1.141 0.835 1.000 0.800 CA 1.111 6 residues pruned to eliminate duplicates Z: 39 19.128 1.946 0.739 0.328 0.842 0.474 CB 1.315 39 residues pruned to eliminate duplicates Z: 6 2.557 1.512 0.039 0.411 0.800 0.600 CB 1.000 6 residues pruned to eliminate duplicates Z: 10 7.850 1.680 1.167 0.401 0.778 0.556 CB 1.025 10 residues pruned to eliminate duplicates Z: 18 13.892 2.053 0.397 0.551 0.882 0.471 CB 1.266 18 residues pruned to eliminate duplicates Z: 10 9.361 1.897 0.413 0.361 1.000 0.444 CB 1.352 10 residues pruned to eliminate duplicates Z: 10 3.980 1.491 -0.074 0.270 1.000 0.556 N 1.247 Z: 7 8.778 1.652 0.906 0.861 1.000 0.833 CB 0.836 7 residues pruned to eliminate duplicates Z: 7 8.266 1.734 0.868 0.858 1.000 0.833 CB 0.767 7 residues pruned to eliminate duplicates Z: 6 8.019 1.822 0.381 0.821 1.000 0.600 CB 1.079 6 residues pruned to eliminate duplicates Z: 52 36.993 2.181 0.899 0.464 0.902 0.647 CB 1.438 52 residues pruned to eliminate duplicates Z: 23 22.369 2.034 0.766 0.559 0.909 0.682 CB 1.380 23 residues pruned to eliminate duplicates Z: 6 6.419 1.587 0.892 0.578 0.800 0.600 CB 1.109 Z: 6 2.722 1.370 0.654 0.420 0.800 0.600 CB 0.730 Z: 48 38.716 2.248 0.944 0.483 0.872 0.617 CB 1.507 48 residues pruned to eliminate duplicates Z: 14 6.819 1.685 0.293 0.403 0.846 0.615 CB 1.136 Z: 17 10.914 1.812 0.658 0.403 0.812 0.562 CB 1.238 17 residues pruned to eliminate duplicates Z: 17 10.531 1.757 0.575 0.383 0.875 0.500 CA 1.231 16 residues pruned to eliminate duplicates Z: 7 10.720 1.784 1.089 0.892 1.000 0.833 CB 0.844 7 residues pruned to eliminate duplicates Z: 6 7.163 1.385 0.816 0.841 0.800 0.800 CB 1.187 6 residues pruned to eliminate duplicates Z: 18 9.628 1.718 0.532 0.486 0.882 0.529 CB 1.020 18 residues pruned to eliminate duplicates Z: 8 5.674 1.792 0.114 0.457 0.857 0.714 CB 1.309 Z: 22 19.717 2.249 0.642 0.510 0.762 0.524 CB 1.514 22 residues pruned to eliminate duplicates Z: 6 8.152 1.909 0.553 0.703 0.800 0.800 CA 1.278 6 residues pruned to eliminate duplicates 6 1.066 1.655 0.626 0.544 0.600 0.200 CB 0.283 ? Z: 8 14.284 1.914 0.662 0.874 1.000 0.714 CA 1.235 8 residues pruned to eliminate duplicates Z: 7 6.020 1.787 0.103 0.531 1.000 0.667 CB 1.209 7 residues pruned to eliminate duplicates Z: 22 13.008 1.977 0.516 0.407 0.952 0.667 CB 1.097 22 residues pruned to eliminate duplicates Z: 25 22.542 2.042 0.841 0.490 0.833 0.500 CB 1.484 25 residues pruned to eliminate duplicates Z: 12 8.185 1.848 0.502 0.416 0.818 0.727 CB 1.187 12 residues pruned to eliminate duplicates Z: 28 14.886 2.047 0.590 0.443 0.852 0.444 CB 1.096 28 residues pruned to eliminate duplicates Z: 11 8.549 1.677 0.755 0.677 0.900 0.600 CB 0.867 9 residues pruned to eliminate duplicates Z: 13 7.414 1.900 0.260 0.278 0.833 0.333 CB 1.379 13 residues pruned to eliminate duplicates Z: 23 14.613 1.898 0.453 0.554 0.864 0.727 CB 1.240 17 residues pruned to eliminate duplicates Z: 50 37.394 2.268 0.926 0.487 0.837 0.531 CB 1.480 50 residues pruned to eliminate duplicates Z: 15 23.324 2.283 0.779 0.461 0.929 0.643 CB 1.720 15 residues pruned to eliminate duplicates Z: 7 11.202 2.292 0.519 0.495 0.833 0.500 CB 1.585 7 residues pruned to eliminate duplicates Z: 7 2.711 1.419 1.157 0.242 0.667 0.333 CB 0.731 7 residues pruned to eliminate duplicates Z: 8 10.794 2.027 0.465 0.633 0.857 0.857 CB 1.414 8 residues pruned to eliminate duplicates Z: 34 34.782 2.294 0.900 0.527 0.848 0.576 CB 1.593 34 residues pruned to eliminate duplicates Z: 17 11.104 1.790 0.400 0.706 0.875 0.750 CB 1.050 17 residues pruned to eliminate duplicates Z: 13 14.642 1.872 0.719 0.507 0.917 0.667 CB 1.422 14 residues pruned to eliminate duplicates Z: 21 12.153 1.934 0.441 0.494 0.800 0.400 CB 1.226 21 residues pruned to eliminate duplicates Z: 24 13.357 1.739 0.734 0.464 0.783 0.609 CB 1.225 20 residues pruned to eliminate duplicates Z: 8 4.825 1.630 0.417 0.873 1.000 0.714 CB 0.575 8 residues pruned to eliminate duplicates Z: 7 3.412 1.645 0.330 0.317 0.667 0.667 N 1.170 Z: 16 8.138 1.860 0.530 0.287 0.800 0.400 CB 1.172 16 residues pruned to eliminate duplicates Z: 12 13.395 1.958 1.014 0.563 0.727 0.636 CB 1.325 12 residues pruned to eliminate duplicates Z: 11 4.836 1.704 0.679 0.283 0.700 0.500 CB 0.975 Z: 6 5.979 1.743 0.281 0.487 0.800 0.400 O 1.516 6 residues pruned to eliminate duplicates Z: 15 9.874 1.903 0.454 0.550 0.857 0.643 CB 1.060 15 residues pruned to eliminate duplicates Z: 13 9.768 1.867 0.601 0.654 0.917 0.750 CB 0.892 13 residues pruned to eliminate duplicates Z: 8 3.012 1.804 -0.227 0.442 1.000 0.429 CB 0.867 Z: 8 7.315 1.792 0.083 0.649 1.000 0.571 N 1.241 10 residues pruned to eliminate duplicates Z: 12 4.629 1.600 -0.075 0.426 0.818 0.545 CB 1.244 Z: 7 5.170 1.435 0.549 0.399 1.000 0.667 CB 1.057 Z: 26 29.094 2.208 1.037 0.497 0.880 0.520 CB 1.475 26 residues pruned to eliminate duplicates Z: 7 3.700 1.754 -0.349 0.689 1.000 0.667 N 1.112 6 residues pruned to eliminate duplicates Z: 7 7.597 1.498 0.924 0.722 1.000 0.500 CB 0.881 Z: 11 11.596 1.904 0.743 0.433 0.800 0.600 CB 1.480 11 residues pruned to eliminate duplicates Z: 13 10.104 1.705 0.779 0.584 1.000 0.750 CB 0.887 10 residues pruned to eliminate duplicates Z: 24 15.870 1.917 0.433 0.453 0.957 0.478 CB 1.321 33 residues pruned to eliminate duplicates Z: 14 8.848 1.823 0.577 0.530 0.769 0.538 CB 1.078 14 residues pruned to eliminate duplicates Z: 32 22.495 2.110 0.943 0.382 0.839 0.581 CB 1.333 32 residues pruned to eliminate duplicates Z: 10 7.747 1.647 0.502 0.519 0.889 0.667 CB 1.152 10 residues pruned to eliminate duplicates Z: 11 10.424 1.869 0.737 0.503 0.900 0.600 CB 1.125 9 residues pruned to eliminate duplicates Z: 39 24.765 1.953 0.704 0.415 0.895 0.474 CB 1.475 39 residues pruned to eliminate duplicates Z: 13 4.239 1.518 0.348 0.277 0.750 0.417 CB 1.026 13 residues pruned to eliminate duplicates Z: 14 11.278 1.887 0.680 0.349 0.846 0.385 CB 1.374 14 residues pruned to eliminate duplicates Z: 8 3.926 1.388 -0.086 0.550 1.000 0.857 CB 1.114 8 residues pruned to eliminate duplicates Z: 9 7.036 1.813 0.133 0.446 1.000 0.750 CB 1.280 9 residues pruned to eliminate duplicates Z: 6 7.659 1.877 0.187 0.568 1.000 0.800 CA 1.440 6 residues pruned to eliminate duplicates Z: 11 16.058 1.944 0.341 0.684 1.000 0.900 CA 1.644 11 residues pruned to eliminate duplicates Z: 6 3.994 1.825 -0.142 0.498 0.800 0.400 C 1.429 Z: 8 3.966 1.493 0.240 0.290 0.857 0.429 CB 1.196 8 residues pruned to eliminate duplicates Z: 24 9.327 1.680 0.658 0.358 0.739 0.565 CB 1.101 24 residues pruned to eliminate duplicates Z: 12 9.531 2.038 0.155 0.399 0.818 0.455 CA 1.659 12 residues pruned to eliminate duplicates Z: 31 17.751 1.886 0.694 0.433 0.867 0.567 CB 1.255 55 residues pruned to eliminate duplicates Z: 18 15.260 1.973 0.780 0.417 0.882 0.529 CB 1.302 18 residues pruned to eliminate duplicates Z: 8 4.448 1.538 0.487 0.257 0.857 0.571 CB 1.132 Z: 9 5.413 1.553 1.099 0.486 0.625 0.500 N 0.952 Z: 12 7.185 1.799 0.398 0.393 0.818 0.455 CB 1.179 12 residues pruned to eliminate duplicates Z: 10 4.732 1.800 0.200 0.587 0.778 0.556 CB 0.863 10 residues pruned to eliminate duplicates Z: 16 27.474 2.257 1.219 0.582 0.933 0.800 CB 1.402 16 residues pruned to eliminate duplicates Z: 44 33.692 2.144 0.761 0.529 0.907 0.512 CB 1.458 44 residues pruned to eliminate duplicates Z: 33 12.232 1.728 0.423 0.550 0.938 0.625 CB 0.894 33 residues pruned to eliminate duplicates Z: 6 4.345 1.532 0.769 0.456 0.600 0.600 N 1.250 6 residues pruned to eliminate duplicates Z: 32 19.110 1.985 0.672 0.483 0.871 0.516 CB 1.208 33 residues pruned to eliminate duplicates Z: 32 22.721 2.162 0.528 0.455 0.871 0.484 CB 1.486 32 residues pruned to eliminate duplicates Z: 10 8.512 1.666 0.655 0.310 0.889 0.222 CB 1.429 10 residues pruned to eliminate duplicates 6 1.194 1.498 0.285 0.468 0.600 0.600 CB 0.478 ? Z: 11 9.529 1.880 0.870 0.320 0.800 0.500 CB 1.307 11 residues pruned to eliminate duplicates Z: 32 21.446 2.010 0.539 0.531 0.903 0.516 CB 1.337 32 residues pruned to eliminate duplicates Z: 17 7.337 1.690 0.802 0.333 0.750 0.500 CB 0.964 Z: 6 6.595 1.419 0.573 0.804 1.000 0.600 CA 1.014 7 residues pruned to eliminate duplicates Z: 13 10.477 1.838 0.494 0.545 0.833 0.583 CB 1.265 13 residues pruned to eliminate duplicates Z: 13 5.737 1.769 0.426 0.364 0.750 0.417 CB 1.013 13 residues pruned to eliminate duplicates Z: 8 4.819 1.783 0.294 0.371 0.857 0.429 CB 1.058 Z: 15 18.926 2.303 0.538 0.579 0.857 0.500 CA 1.544 15 residues pruned to eliminate duplicates Z: 8 5.255 1.654 0.681 0.621 0.857 0.857 CB 0.744 Z: 10 5.197 1.648 -0.130 0.625 0.889 0.889 N 1.208 8 residues pruned to eliminate duplicates Z: 13 9.287 1.892 0.053 0.681 0.917 0.667 CB 1.243 13 residues pruned to eliminate duplicates Z: 6 2.613 1.132 0.738 0.673 0.600 0.400 CA 0.843 Z: 15 12.693 1.872 0.741 0.407 0.786 0.500 CB 1.461 15 residues pruned to eliminate duplicates Z: 26 14.755 1.990 0.542 0.470 0.800 0.480 CB 1.240 26 residues pruned to eliminate duplicates Z: 11 7.054 1.737 0.253 0.632 0.800 0.700 CB 1.132 Z: 13 15.442 1.902 0.513 0.694 0.833 0.583 CB 1.556 13 residues pruned to eliminate duplicates Z: 13 10.970 1.820 0.927 0.606 0.917 0.750 CB 0.890 13 residues pruned to eliminate duplicates Z: 32 23.648 2.160 0.843 0.447 0.871 0.548 CB 1.294 32 residues pruned to eliminate duplicates Z: 8 5.711 1.650 0.743 0.697 1.000 0.714 CB 0.627 8 residues pruned to eliminate duplicates Z: 10 10.075 2.073 0.828 0.606 0.889 0.778 CB 0.902 10 residues pruned to eliminate duplicates Z: 6 4.715 1.920 1.121 0.692 1.000 0.800 CB 0.434 Z: 8 9.582 1.682 1.294 0.885 1.000 0.857 CB 0.678 8 residues pruned to eliminate duplicates Z: 7 7.746 1.567 0.720 0.690 1.000 0.500 CB 0.986 8 residues pruned to eliminate duplicates Z: 6 6.300 1.676 0.467 0.727 0.800 0.600 N 1.168 6 residues pruned to eliminate duplicates Z: 10 12.431 2.165 0.620 0.515 0.889 0.556 CB 1.309 10 residues pruned to eliminate duplicates Z: 17 19.243 1.966 0.765 0.589 0.938 0.500 CB 1.358 17 residues pruned to eliminate duplicates Z: 8 3.279 1.520 0.221 0.575 0.857 0.714 CB 0.725 9 residues pruned to eliminate duplicates Z: 17 21.260 2.029 0.858 0.590 0.938 0.688 CB 1.380 17 residues pruned to eliminate duplicates Z: 11 16.875 1.939 1.104 0.639 0.900 0.700 CB 1.276 16 residues pruned to eliminate duplicates Z: 18 21.378 2.044 0.745 0.744 0.941 0.765 CB 1.241 20 residues pruned to eliminate duplicates Z: 9 14.695 1.929 0.756 0.898 1.000 0.750 CB 1.098 8 residues pruned to eliminate duplicates Z: 32 19.019 1.927 0.791 0.406 0.871 0.516 CB 1.255 32 residues pruned to eliminate duplicates Z: 30 28.166 2.181 0.937 0.452 0.862 0.483 CB 1.508 30 residues pruned to eliminate duplicates Z: 8 2.169 1.448 0.889 0.389 0.714 0.571 CB 0.472 Z: 25 17.320 1.935 0.717 0.447 0.875 0.583 CB 1.284 25 residues pruned to eliminate duplicates Z: 20 15.383 1.967 0.463 0.550 0.895 0.632 CB 1.306 20 residues pruned to eliminate duplicates Z: 55 37.269 2.196 0.840 0.484 0.907 0.593 CB 1.406 55 residues pruned to eliminate duplicates Z: 11 7.999 1.603 0.514 0.463 0.900 0.700 CB 1.202 11 residues pruned to eliminate duplicates Z: 12 21.692 2.073 0.747 0.622 1.000 0.636 CB 1.610 12 residues pruned to eliminate duplicates Z: 15 10.655 1.889 0.316 0.447 0.929 0.714 CB 1.303 15 residues pruned to eliminate duplicates Z: 10 4.448 1.629 0.571 0.485 0.667 0.333 CB 0.882 10 residues pruned to eliminate duplicates Z: 13 6.981 1.717 0.230 0.682 0.833 0.500 CB 0.969 13 residues pruned to eliminate duplicates Z: 23 25.239 2.204 0.779 0.526 0.955 0.773 CB 1.402 23 residues pruned to eliminate duplicates Z: 16 13.170 2.045 0.654 0.463 0.867 0.533 CB 1.205 16 residues pruned to eliminate duplicates Z: 27 26.061 2.197 0.669 0.543 0.923 0.577 CB 1.447 27 residues pruned to eliminate duplicates Z: 17 11.746 1.913 0.660 0.464 0.812 0.562 CB 1.181 17 residues pruned to eliminate duplicates Z: 8 5.652 1.743 0.961 0.466 0.857 0.714 CB 0.755 8 residues pruned to eliminate duplicates Z: 7 3.058 1.400 0.425 0.461 0.833 0.667 CA 0.781 Z: 6 6.037 1.835 -0.132 0.666 1.000 0.800 N 1.454 Z: 10 11.616 1.812 1.160 0.548 0.889 0.778 CA 1.062 10 residues pruned to eliminate duplicates Z: 12 4.350 1.430 0.350 0.360 0.909 0.455 CB 0.868 12 residues pruned to eliminate duplicates Z: 7 10.221 1.839 0.431 0.827 1.000 0.833 CA 1.195 7 residues pruned to eliminate duplicates Z: 18 11.043 1.716 0.517 0.490 0.824 0.706 CB 1.262 18 residues pruned to eliminate duplicates Z: 8 12.384 2.061 0.609 0.747 1.000 0.714 CB 1.132 8 residues pruned to eliminate duplicates Z: 18 7.738 1.900 0.458 0.478 0.765 0.588 CB 0.906 18 residues pruned to eliminate duplicates Z: 16 7.096 1.943 0.508 0.210 0.800 0.533 CA 1.100 16 residues pruned to eliminate duplicates Z: 24 28.214 2.138 0.923 0.514 0.957 0.609 CB 1.475 24 residues pruned to eliminate duplicates Z: 7 7.554 1.429 1.198 0.590 0.833 0.833 CB 1.081 Z: 12 10.487 1.947 0.552 0.494 0.818 0.727 CB 1.287 12 residues pruned to eliminate duplicates Z: 6 4.574 1.575 0.934 0.473 0.800 0.800 CB 0.862 Z: 17 13.579 1.994 0.369 0.581 0.812 0.500 CB 1.415 9 residues pruned to eliminate duplicates Z: 12 8.971 1.904 0.607 0.495 0.909 0.636 CB 0.977 12 residues pruned to eliminate duplicates Z: 14 8.050 1.715 0.711 0.480 0.846 0.308 CB 0.918 14 residues pruned to eliminate duplicates Z: 13 7.289 1.828 0.441 0.521 0.750 0.667 CB 1.043 13 residues pruned to eliminate duplicates Z: 16 17.195 2.002 0.451 0.548 0.933 0.467 CB 1.564 19 residues pruned to eliminate duplicates Z: 6 2.036 1.350 0.388 0.347 0.600 0.400 CB 0.955 6 residues pruned to eliminate duplicates Z: 6 3.546 1.115 0.320 0.793 1.000 0.800 C 0.833 Z: 21 15.971 1.995 0.549 0.512 0.950 0.550 CB 1.203 37 residues pruned to eliminate duplicates Z: 9 3.752 1.497 0.474 0.347 0.875 0.375 N 0.811 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 9.717 1.882 1.010 0.471 0.800 0.800 N 1.479 6 residues pruned to eliminate duplicates Z: 7 5.618 1.597 0.664 0.317 0.833 0.333 C 1.268 7 residues pruned to eliminate duplicates Z: 6 10.387 1.730 1.111 0.690 1.000 0.800 N 1.069 Z: 6 4.006 1.750 0.223 0.460 1.000 0.800 CA 0.871 6 residues pruned to eliminate duplicates Z: 14 7.407 1.961 0.513 0.257 0.692 0.385 CB 1.321 14 residues pruned to eliminate duplicates Z: 35 22.538 2.092 0.861 0.367 0.853 0.441 CB 1.343 35 residues pruned to eliminate duplicates Z: 14 9.291 1.845 0.500 0.290 1.000 0.538 CB 1.179 14 residues pruned to eliminate duplicates Z: 44 20.245 2.117 0.608 0.410 0.837 0.535 CB 1.190 44 residues pruned to eliminate duplicates Z: 16 9.874 2.010 0.433 0.335 0.867 0.467 CB 1.223 16 residues pruned to eliminate duplicates Z: 24 20.010 2.180 0.696 0.358 0.913 0.565 CB 1.440 24 residues pruned to eliminate duplicates Z: 17 13.042 2.065 0.681 0.326 0.875 0.688 CB 1.300 17 residues pruned to eliminate duplicates Z: 16 9.269 1.871 0.520 0.328 0.867 0.533 CB 1.173 16 residues pruned to eliminate duplicates Z: 10 7.417 1.731 0.457 0.452 0.889 0.333 CB 1.158 10 residues pruned to eliminate duplicates Z: 32 28.621 2.138 0.843 0.425 0.935 0.548 CB 1.508 32 residues pruned to eliminate duplicates Z: 15 14.062 1.898 1.000 0.467 0.714 0.500 CB 1.433 15 residues pruned to eliminate duplicates Z: 25 26.904 2.145 0.868 0.479 0.958 0.542 CB 1.461 25 residues pruned to eliminate duplicates Z: 11 16.174 2.022 0.798 0.571 1.000 0.500 CB 1.314 11 residues pruned to eliminate duplicates Z: 32 34.781 2.259 1.081 0.450 0.903 0.548 CB 1.549 32 residues pruned to eliminate duplicates Z: 69 33.590 2.077 0.707 0.490 0.868 0.500 CB 1.338 71 residues pruned to eliminate duplicates Z: 6 5.843 1.843 1.135 0.231 0.800 0.800 CB 1.135 6 residues pruned to eliminate duplicates Z: 11 23.032 2.325 1.182 0.510 0.900 0.300 CB 1.579 11 residues pruned to eliminate duplicates Z: 14 17.887 2.188 1.084 0.438 0.769 0.615 CB 1.509 14 residues pruned to eliminate duplicates Z: 12 18.115 2.294 0.877 0.545 0.909 0.727 CB 1.335 12 residues pruned to eliminate duplicates Z: 56 34.089 2.259 0.737 0.456 0.836 0.473 CB 1.464 56 residues pruned to eliminate duplicates Z: 23 19.046 2.202 1.002 0.325 0.864 0.636 CB 1.293 23 residues pruned to eliminate duplicates Z: 23 17.194 2.160 0.772 0.299 0.818 0.455 CB 1.465 23 residues pruned to eliminate duplicates Z: 35 28.811 2.130 0.923 0.419 0.882 0.529 CB 1.489 35 residues pruned to eliminate duplicates Z: 41 28.694 2.208 0.915 0.414 0.825 0.650 CB 1.423 41 residues pruned to eliminate duplicates Z: 21 23.917 2.319 1.081 0.424 0.850 0.550 CB 1.411 21 residues pruned to eliminate duplicates Z: 61 36.547 2.241 0.725 0.412 0.900 0.517 CB 1.486 61 residues pruned to eliminate duplicates Z: 50 27.544 2.122 0.933 0.424 0.796 0.633 CB 1.304 50 residues pruned to eliminate duplicates Z: 11 11.806 1.928 0.867 0.303 0.900 0.400 CB 1.434 11 residues pruned to eliminate duplicates Z: 14 10.991 1.858 0.978 0.336 0.846 0.385 CA 1.172 14 residues pruned to eliminate duplicates Z: 43 39.712 2.209 0.910 0.507 0.905 0.619 CA 1.595 43 residues pruned to eliminate duplicates Z: 61 39.062 2.272 0.809 0.453 0.883 0.567 CB 1.457 61 residues pruned to eliminate duplicates Z: 37 34.185 2.345 1.019 0.415 0.833 0.528 CB 1.578 37 residues pruned to eliminate duplicates Z: 62 33.851 2.244 0.724 0.403 0.820 0.492 CB 1.512 62 residues pruned to eliminate duplicates Z: 49 37.196 2.247 0.794 0.444 0.896 0.562 CB 1.575 49 residues pruned to eliminate duplicates Z: 24 27.075 2.298 0.797 0.498 0.870 0.565 CB 1.576 24 residues pruned to eliminate duplicates Z: 42 37.217 2.279 0.862 0.490 0.927 0.585 CB 1.492 42 residues pruned to eliminate duplicates Z: 47 44.505 2.313 0.821 0.505 0.957 0.609 CB 1.620 47 residues pruned to eliminate duplicates Z: 49 35.412 2.255 0.804 0.422 0.896 0.500 CB 1.522 49 residues pruned to eliminate duplicates Z: 39 35.291 2.225 0.906 0.510 0.868 0.553 CB 1.538 39 residues pruned to eliminate duplicates Z: 34 30.979 2.283 0.855 0.479 0.879 0.576 CB 1.480 34 residues pruned to eliminate duplicates Z: 49 36.408 2.248 0.831 0.507 0.833 0.625 CB 1.520 49 residues pruned to eliminate duplicates Z: 71 43.943 2.281 0.868 0.463 0.900 0.586 CB 1.423 71 residues pruned to eliminate duplicates Z: 24 22.176 2.205 0.802 0.448 0.826 0.435 CB 1.487 24 residues pruned to eliminate duplicates Z: 20 24.795 2.291 0.706 0.482 0.895 0.421 CA 1.657 20 residues pruned to eliminate duplicates Z: 30 21.588 2.112 0.885 0.414 0.828 0.483 CB 1.331 30 residues pruned to eliminate duplicates Z: 36 38.762 2.239 1.017 0.546 0.914 0.657 CB 1.517 36 residues pruned to eliminate duplicates Z: 29 20.996 2.194 0.491 0.475 0.929 0.429 CB 1.339 29 residues pruned to eliminate duplicates Z: 39 37.426 2.187 0.983 0.530 0.921 0.526 CB 1.475 39 residues pruned to eliminate duplicates Z: 48 31.773 2.251 0.736 0.455 0.872 0.468 CB 1.423 48 residues pruned to eliminate duplicates Z: 22 23.394 2.094 0.835 0.476 0.952 0.667 CB 1.429 22 residues pruned to eliminate duplicates Z: 28 22.630 2.061 0.900 0.497 0.889 0.519 CB 1.254 28 residues pruned to eliminate duplicates Z: 50 34.866 2.202 0.900 0.438 0.857 0.571 CB 1.480 50 residues pruned to eliminate duplicates Z: 25 19.354 1.961 0.949 0.441 0.833 0.625 CB 1.319 25 residues pruned to eliminate duplicates Z: 29 16.330 2.156 0.505 0.417 0.821 0.464 CB 1.263 29 residues pruned to eliminate duplicates Z: 49 45.011 2.293 0.883 0.491 0.958 0.646 CB 1.584 49 residues pruned to eliminate duplicates Z: 50 37.953 2.260 0.913 0.472 0.878 0.592 CB 1.469 50 residues pruned to eliminate duplicates Z: 29 25.120 2.141 1.101 0.438 0.857 0.464 CB 1.313 29 residues pruned to eliminate duplicates Z: 43 34.153 2.242 0.979 0.460 0.833 0.476 CB 1.484 43 residues pruned to eliminate duplicates Z: 37 36.866 2.218 0.956 0.467 0.944 0.500 CB 1.550 37 residues pruned to eliminate duplicates Z: 20 8.246 1.799 0.794 0.278 0.684 0.263 CB 1.101 20 residues pruned to eliminate duplicates Z: 36 33.909 2.246 0.972 0.480 0.886 0.600 CB 1.491 36 residues pruned to eliminate duplicates Z: 68 33.159 2.140 0.796 0.440 0.851 0.597 CB 1.318 68 residues pruned to eliminate duplicates Z: 47 34.220 2.247 0.745 0.464 0.891 0.543 CB 1.498 47 residues pruned to eliminate duplicates Z: 36 38.691 2.248 1.097 0.525 0.943 0.686 CB 1.435 36 residues pruned to eliminate duplicates Z: 11 17.831 1.973 0.688 0.620 1.000 0.700 CA 1.512 12 residues pruned to eliminate duplicates Z: 8 6.391 1.758 0.405 0.526 0.714 0.571 CA 1.334 8 residues pruned to eliminate duplicates Z: 12 13.882 1.943 0.717 0.615 0.818 0.545 CB 1.376 12 residues pruned to eliminate duplicates Z: 41 26.318 2.023 0.778 0.412 0.875 0.450 CB 1.450 41 residues pruned to eliminate duplicates Z: 35 28.092 2.039 0.763 0.400 0.971 0.471 CA 1.535 36 residues pruned to eliminate duplicates Z: 7 7.070 1.659 0.535 0.574 0.833 0.667 CA 1.266 7 residues pruned to eliminate duplicates Z: 36 21.947 2.042 0.591 0.377 0.886 0.429 CB 1.470 36 residues pruned to eliminate duplicates Z: 37 24.392 2.063 0.648 0.401 0.889 0.444 CB 1.492 37 residues pruned to eliminate duplicates Z: 36 27.415 2.086 0.823 0.406 0.857 0.514 CA 1.569 36 residues pruned to eliminate duplicates Z: 22 15.362 1.963 0.691 0.346 0.905 0.571 CB 1.319 22 residues pruned to eliminate duplicates Z: 36 20.111 2.008 0.655 0.344 0.857 0.400 CB 1.413 36 residues pruned to eliminate duplicates Z: 29 15.436 1.831 0.753 0.361 0.821 0.500 CB 1.285 29 residues pruned to eliminate duplicates Z: 15 13.000 1.823 0.812 0.313 0.929 0.571 CB 1.393 15 residues pruned to eliminate duplicates Z: 15 12.899 1.958 0.411 0.488 0.929 0.643 CB 1.359 15 residues pruned to eliminate duplicates Z: 36 21.060 2.035 0.663 0.442 0.800 0.514 CB 1.395 36 residues pruned to eliminate duplicates Z: 29 27.144 2.120 0.885 0.399 0.929 0.571 CB 1.537 29 residues pruned to eliminate duplicates Z: 35 26.590 2.088 0.840 0.403 0.853 0.588 CB 1.541 35 residues pruned to eliminate duplicates Z: 25 22.133 2.073 0.913 0.379 0.875 0.583 CA 1.482 25 residues pruned to eliminate duplicates Z: 36 25.788 2.082 0.678 0.459 0.886 0.571 CB 1.469 36 residues pruned to eliminate duplicates Z: 34 28.327 2.125 0.755 0.401 0.939 0.667 CB 1.562 34 residues pruned to eliminate duplicates Z: 25 21.437 2.128 0.768 0.356 0.917 0.583 CA 1.482 25 residues pruned to eliminate duplicates Z: 36 26.791 2.063 0.695 0.439 0.914 0.543 CA 1.508 36 residues pruned to eliminate duplicates Z: 34 29.518 2.096 0.805 0.425 0.970 0.636 CA 1.513 34 residues pruned to eliminate duplicates Z: 43 30.581 2.006 0.812 0.452 0.952 0.595 CB 1.431 43 residues pruned to eliminate duplicates Z: 32 26.990 2.080 0.715 0.456 0.903 0.742 CB 1.573 32 residues pruned to eliminate duplicates Z: 37 21.803 1.975 0.730 0.368 0.889 0.583 CA 1.377 37 residues pruned to eliminate duplicates Z: 36 27.713 1.996 0.787 0.478 0.943 0.571 CB 1.424 36 residues pruned to eliminate duplicates Z: 36 28.025 2.074 0.775 0.418 0.886 0.629 CA 1.582 36 residues pruned to eliminate duplicates Z: 23 22.503 2.086 0.565 0.461 1.000 0.818 CB 1.530 23 residues pruned to eliminate duplicates Z: 37 28.194 2.104 0.740 0.457 0.861 0.639 CB 1.558 37 residues pruned to eliminate duplicates Z: 12 16.776 2.100 0.795 0.538 0.818 0.636 CA 1.581 12 residues pruned to eliminate duplicates Z: 24 19.875 1.862 0.766 0.526 0.870 0.609 CB 1.412 20 residues pruned to eliminate duplicates Z: 7 3.511 1.603 0.154 0.375 0.833 0.333 CA 1.062 7 residues pruned to eliminate duplicates Z: 35 22.718 1.899 0.782 0.498 0.941 0.471 CB 1.225 35 residues pruned to eliminate duplicates Z: 14 13.586 1.942 0.586 0.440 0.923 0.538 CB 1.410 14 residues pruned to eliminate duplicates Z: 8 9.644 1.856 1.047 0.585 0.857 0.714 CB 1.032 8 residues pruned to eliminate duplicates Z: 13 9.390 1.700 0.781 0.431 0.833 0.750 CB 1.154 11 residues pruned to eliminate duplicates Z: 6 4.378 1.529 0.943 0.334 1.000 0.600 N 0.790 6 residues pruned to eliminate duplicates Z: 26 17.150 2.000 0.776 0.424 0.920 0.520 CB 1.136 45 residues pruned to eliminate duplicates Z: 32 18.242 1.957 0.643 0.437 0.871 0.581 CB 1.248 32 residues pruned to eliminate duplicates Z: 36 14.214 1.923 0.526 0.398 0.800 0.457 CB 1.139 36 residues pruned to eliminate duplicates Z: 16 8.613 1.921 0.463 0.298 0.733 0.467 CB 1.351 16 residues pruned to eliminate duplicates Z: 32 19.145 1.956 0.615 0.459 0.903 0.419 CB 1.257 32 residues pruned to eliminate duplicates Z: 26 20.552 1.986 0.735 0.501 1.000 0.560 CB 1.192 26 residues pruned to eliminate duplicates Z: 21 14.943 1.985 0.552 0.515 0.900 0.500 CB 1.187 21 residues pruned to eliminate duplicates Z: 57 24.199 1.933 0.578 0.390 0.893 0.607 CB 1.334 57 residues pruned to eliminate duplicates Z: 22 15.981 1.998 0.776 0.432 0.905 0.381 CB 1.166 23 residues pruned to eliminate duplicates Z: 8 5.325 1.660 0.264 0.459 0.857 0.571 CB 1.167 8 residues pruned to eliminate duplicates Z: 21 18.911 1.998 0.721 0.510 0.900 0.700 CB 1.353 21 residues pruned to eliminate duplicates Z: 19 15.291 2.068 0.607 0.491 0.889 0.444 CB 1.231 19 residues pruned to eliminate duplicates Z: 26 17.263 1.927 0.768 0.435 0.880 0.440 CB 1.231 21 residues pruned to eliminate duplicates Z: 6 7.083 1.567 0.697 0.427 1.000 0.400 O 1.284 6 residues pruned to eliminate duplicates Z: 27 19.142 1.908 0.734 0.460 0.923 0.577 CB 1.281 27 residues pruned to eliminate duplicates Z: 33 17.000 1.950 0.482 0.478 0.906 0.562 CB 1.173 33 residues pruned to eliminate duplicates Z: 55 24.728 2.003 0.618 0.413 0.907 0.556 CB 1.253 79 residues pruned to eliminate duplicates Z: 7 4.315 1.531 0.776 0.160 1.000 0.167 CA 0.982 7 residues pruned to eliminate duplicates Z: 17 15.328 2.018 0.807 0.382 0.875 0.438 CB 1.362 17 residues pruned to eliminate duplicates Z: 17 15.956 1.939 0.887 0.397 0.875 0.500 CB 1.390 17 residues pruned to eliminate duplicates Z: 16 17.572 2.040 0.834 0.423 0.933 0.533 CB 1.408 16 residues pruned to eliminate duplicates Z: 25 13.142 1.816 0.631 0.406 0.833 0.542 CB 1.199 25 residues pruned to eliminate duplicates Z: 23 13.060 1.811 0.763 0.468 0.773 0.455 CB 1.166 23 residues pruned to eliminate duplicates Z: 17 10.924 1.953 0.817 0.371 0.750 0.375 CB 1.179 17 residues pruned to eliminate duplicates Z: 26 14.443 1.871 0.725 0.368 0.800 0.360 CB 1.289 26 residues pruned to eliminate duplicates Z: 17 15.385 1.926 0.953 0.424 0.938 0.625 CB 1.180 17 residues pruned to eliminate duplicates Z: 31 21.447 2.043 0.576 0.513 0.833 0.433 CA 1.441 31 residues pruned to eliminate duplicates Z: 32 19.620 2.016 0.687 0.454 0.806 0.387 CB 1.346 32 residues pruned to eliminate duplicates Z: 31 20.583 2.021 0.569 0.494 0.800 0.433 CB 1.490 34 residues pruned to eliminate duplicates Z: 6 4.034 1.685 -0.009 0.609 1.000 0.800 CA 0.974 6 residues pruned to eliminate duplicates Z: 24 13.657 1.839 0.511 0.422 0.870 0.348 CB 1.278 24 residues pruned to eliminate duplicates Z: 21 15.468 1.933 0.486 0.553 0.850 0.550 CA 1.346 21 residues pruned to eliminate duplicates Z: 21 12.847 1.942 0.383 0.524 0.850 0.400 CB 1.230 21 residues pruned to eliminate duplicates Z: 24 15.095 1.934 0.376 0.529 0.913 0.435 CB 1.258 24 residues pruned to eliminate duplicates Z: 21 17.065 1.954 0.389 0.523 0.950 0.300 CB 1.447 21 residues pruned to eliminate duplicates Z: 20 14.735 1.980 0.303 0.547 0.947 0.316 CB 1.320 20 residues pruned to eliminate duplicates Z: 38 21.951 1.954 0.668 0.491 0.919 0.541 CB 1.216 18 residues pruned to eliminate duplicates Z: 7 3.961 1.313 0.421 0.537 0.833 0.500 CB 1.003 7 residues pruned to eliminate duplicates Z: 17 19.197 2.120 0.418 0.611 1.000 0.438 CB 1.437 17 residues pruned to eliminate duplicates Z: 13 5.523 1.805 0.634 0.396 0.833 0.750 CB 0.724 13 residues pruned to eliminate duplicates Z: 21 15.911 1.990 0.659 0.457 0.900 0.550 CB 1.252 21 residues pruned to eliminate duplicates Z: 13 8.672 1.990 0.644 0.472 0.750 0.500 CB 1.050 13 residues pruned to eliminate duplicates Z: 7 6.992 2.034 0.761 0.535 0.833 0.833 CB 0.924 7 residues pruned to eliminate duplicates Z: 7 7.161 2.043 0.765 0.697 0.833 0.667 CB 0.812 7 residues pruned to eliminate duplicates Z: 24 10.947 1.863 0.454 0.438 0.870 0.609 CB 1.033 24 residues pruned to eliminate duplicates Z: 21 12.100 2.029 0.492 0.376 0.850 0.550 CB 1.200 21 residues pruned to eliminate duplicates Z: 17 10.214 1.817 0.287 0.683 0.875 0.688 CB 1.054 17 residues pruned to eliminate duplicates Z: 15 8.833 1.859 0.282 0.651 0.786 0.571 CB 1.095 15 residues pruned to eliminate duplicates Z: 17 8.526 1.814 0.277 0.645 0.750 0.500 CB 1.072 17 residues pruned to eliminate duplicates Z: 11 8.953 1.834 0.297 0.706 0.900 0.800 CB 1.096 11 residues pruned to eliminate duplicates Z: 15 8.529 1.722 0.350 0.559 0.714 0.643 CB 1.296 15 residues pruned to eliminate duplicates Z: 17 10.562 1.738 0.363 0.712 0.875 0.688 CB 1.051 17 residues pruned to eliminate duplicates Z: 16 10.582 1.828 0.228 0.717 0.933 0.600 CB 1.072 16 residues pruned to eliminate duplicates Z: 12 9.897 1.675 0.392 0.686 0.909 0.727 CB 1.187 11 residues pruned to eliminate duplicates Z: 7 7.563 1.805 0.428 0.864 1.000 0.667 CB 0.878 7 residues pruned to eliminate duplicates Z: 17 9.347 1.770 0.227 0.653 0.812 0.438 CB 1.149 19 residues pruned to eliminate duplicates Z: 8 8.357 1.741 0.732 0.855 1.000 0.429 CB 0.773 6 residues pruned to eliminate duplicates Z: 7 7.819 1.703 0.857 0.877 1.000 0.667 CB 0.734 7 residues pruned to eliminate duplicates Z: 10 8.604 1.688 0.334 0.758 1.000 0.778 CB 1.013 10 residues pruned to eliminate duplicates Z: 11 7.921 1.535 0.495 0.813 1.000 0.800 CB 0.831 11 residues pruned to eliminate duplicates Z: 11 7.415 1.585 0.589 0.725 1.000 0.700 CB 0.761 11 residues pruned to eliminate duplicates Z: 16 9.766 1.711 0.689 0.523 0.867 0.733 CB 0.983 16 residues pruned to eliminate duplicates Z: 28 18.210 1.935 0.610 0.538 0.852 0.481 CB 1.272 46 residues pruned to eliminate duplicates Z: 12 6.526 1.665 0.409 0.672 1.000 0.545 CB 0.715 Z: 9 6.671 1.675 0.581 0.813 0.875 0.750 CB 0.775 9 residues pruned to eliminate duplicates Z: 7 6.994 1.703 0.922 0.843 1.000 0.833 CB 0.649 7 residues pruned to eliminate duplicates Z: 12 9.712 1.637 0.825 0.770 0.909 0.545 CB 0.849 12 residues pruned to eliminate duplicates Z: 6 3.703 1.454 1.045 0.400 1.000 0.600 CB 0.618 6 residues pruned to eliminate duplicates Z: 29 17.933 2.150 0.783 0.396 0.821 0.500 CB 1.200 29 residues pruned to eliminate duplicates Z: 51 30.732 2.252 0.758 0.454 0.860 0.500 CB 1.339 51 residues pruned to eliminate duplicates Z: 74 43.194 2.166 0.931 0.487 0.918 0.521 CB 1.335 74 residues pruned to eliminate duplicates Z: 62 34.133 2.252 0.674 0.408 0.902 0.459 CB 1.417 62 residues pruned to eliminate duplicates Z: 51 32.066 2.215 0.741 0.455 0.940 0.540 CB 1.310 51 residues pruned to eliminate duplicates Z: 30 32.713 2.320 0.898 0.546 0.897 0.552 CB 1.470 30 residues pruned to eliminate duplicates Z: 44 29.376 2.198 0.788 0.443 0.837 0.535 CB 1.444 44 residues pruned to eliminate duplicates Z: 46 35.752 2.242 0.775 0.490 0.933 0.489 CB 1.449 46 residues pruned to eliminate duplicates Z: 32 25.859 2.287 0.683 0.483 0.871 0.613 CB 1.409 32 residues pruned to eliminate duplicates Z: 54 41.288 2.221 0.905 0.478 0.981 0.453 CB 1.397 54 residues pruned to eliminate duplicates Z: 42 32.889 2.272 0.838 0.469 0.878 0.610 CB 1.445 42 residues pruned to eliminate duplicates Z: 45 29.377 2.250 0.739 0.445 0.818 0.545 CB 1.465 45 residues pruned to eliminate duplicates Z: 43 36.622 2.296 0.792 0.483 0.929 0.595 CB 1.505 43 residues pruned to eliminate duplicates Z: 52 37.070 2.195 0.852 0.489 0.902 0.510 CB 1.431 52 residues pruned to eliminate duplicates Z: 60 32.466 2.173 0.703 0.469 0.864 0.508 CB 1.364 60 residues pruned to eliminate duplicates Z: 47 40.911 2.272 0.857 0.527 0.935 0.565 CB 1.489 47 residues pruned to eliminate duplicates Z: 57 30.509 2.217 0.758 0.495 0.821 0.554 CB 1.280 57 residues pruned to eliminate duplicates Z: 48 32.561 2.234 0.780 0.493 0.830 0.574 CB 1.449 59 residues pruned to eliminate duplicates Z: 6 6.245 2.028 0.277 0.365 0.800 0.400 CA 1.559 6 residues pruned to eliminate duplicates Z: 66 32.389 2.127 0.738 0.503 0.877 0.492 CB 1.236 61 residues pruned to eliminate duplicates Z: 6 6.317 1.866 0.552 0.253 1.000 0.200 CB 1.294 6 residues pruned to eliminate duplicates Z: 52 37.150 2.216 0.767 0.497 0.941 0.549 CB 1.415 52 residues pruned to eliminate duplicates Z: 30 34.335 2.347 1.013 0.465 0.862 0.552 CB 1.623 30 residues pruned to eliminate duplicates Z: 45 33.268 2.191 0.894 0.519 0.886 0.591 CB 1.338 45 residues pruned to eliminate duplicates Z: 27 17.841 2.055 0.802 0.478 0.885 0.500 CB 1.092 27 residues pruned to eliminate duplicates Z: 46 30.963 2.186 0.839 0.417 0.889 0.556 CB 1.409 46 residues pruned to eliminate duplicates Z: 49 32.051 2.142 0.705 0.544 0.938 0.583 CB 1.295 49 residues pruned to eliminate duplicates Z: 32 27.368 2.189 0.963 0.501 0.903 0.548 CB 1.265 32 residues pruned to eliminate duplicates Z: 44 33.803 2.231 0.842 0.501 0.930 0.535 CB 1.346 44 residues pruned to eliminate duplicates Z: 41 32.539 2.250 0.806 0.426 0.875 0.575 CB 1.562 41 residues pruned to eliminate duplicates Z: 58 37.363 2.213 0.813 0.468 0.930 0.526 CB 1.370 58 residues pruned to eliminate duplicates Z: 16 12.164 1.943 0.875 0.309 0.867 0.467 CB 1.229 16 residues pruned to eliminate duplicates Z: 26 21.238 2.143 0.814 0.454 0.880 0.440 CB 1.302 26 residues pruned to eliminate duplicates Z: 41 33.343 2.223 0.921 0.480 0.875 0.550 CB 1.440 41 residues pruned to eliminate duplicates Z: 48 35.151 2.239 0.884 0.492 0.851 0.638 CB 1.441 48 residues pruned to eliminate duplicates Z: 50 36.940 2.220 0.914 0.518 0.898 0.592 CB 1.359 50 residues pruned to eliminate duplicates Z: 49 36.067 2.209 0.841 0.496 0.917 0.583 CB 1.402 49 residues pruned to eliminate duplicates Z: 40 33.280 2.208 0.847 0.544 0.949 0.590 CB 1.319 40 residues pruned to eliminate duplicates Z: 29 19.823 2.114 0.793 0.438 0.821 0.357 CB 1.283 29 residues pruned to eliminate duplicates Z: 62 38.521 2.182 0.923 0.466 0.902 0.607 CB 1.350 62 residues pruned to eliminate duplicates Z: 25 14.561 2.039 0.667 0.417 0.833 0.500 CB 1.144 25 residues pruned to eliminate duplicates Z: 12 9.534 1.887 0.803 0.502 0.818 0.636 CB 1.031 12 residues pruned to eliminate duplicates Z: 50 29.094 2.106 0.832 0.443 0.837 0.571 CB 1.365 50 residues pruned to eliminate duplicates Z: 21 11.063 1.961 0.600 0.350 0.850 0.500 CB 1.092 21 residues pruned to eliminate duplicates Z: 56 35.120 2.144 0.752 0.493 0.891 0.527 CB 1.425 56 residues pruned to eliminate duplicates Z: 57 36.918 2.179 0.780 0.495 0.946 0.589 CB 1.350 57 residues pruned to eliminate duplicates Z: 8 6.625 1.951 0.260 0.393 0.857 0.286 CB 1.330 Z: 6 2.138 1.310 0.955 0.309 0.800 0.600 CA 0.577 6 residues pruned to eliminate duplicates Z: 14 13.451 1.926 0.702 0.518 0.846 0.538 CB 1.321 16 residues pruned to eliminate duplicates Z: 7 5.643 1.617 0.585 0.655 0.833 0.667 CB 0.934 7 residues pruned to eliminate duplicates Z: 12 9.463 1.932 0.660 0.457 0.818 0.636 CB 1.135 12 residues pruned to eliminate duplicates Z: 13 12.238 1.959 0.722 0.433 0.833 0.500 CB 1.347 13 residues pruned to eliminate duplicates Z: 41 27.469 2.022 0.661 0.461 0.900 0.700 CB 1.496 41 residues pruned to eliminate duplicates Z: 49 21.872 1.940 0.595 0.399 0.812 0.583 CB 1.397 49 residues pruned to eliminate duplicates Z: 41 24.837 2.050 0.631 0.438 0.825 0.575 CB 1.517 41 residues pruned to eliminate duplicates Z: 38 23.269 2.051 0.635 0.387 0.892 0.514 CA 1.442 38 residues pruned to eliminate duplicates Z: 46 27.590 1.973 0.821 0.417 0.889 0.556 CB 1.405 46 residues pruned to eliminate duplicates Z: 49 24.366 1.979 0.676 0.401 0.833 0.583 CB 1.413 49 residues pruned to eliminate duplicates Z: 40 27.066 2.038 0.588 0.453 0.949 0.692 CB 1.482 40 residues pruned to eliminate duplicates Z: 34 19.978 1.925 0.753 0.406 0.848 0.545 CB 1.340 34 residues pruned to eliminate duplicates Z: 40 26.303 2.017 0.587 0.418 0.949 0.462 CB 1.511 40 residues pruned to eliminate duplicates Z: 44 22.623 1.986 0.685 0.403 0.837 0.535 CB 1.364 44 residues pruned to eliminate duplicates Z: 39 21.153 2.012 0.458 0.404 0.895 0.553 CB 1.447 39 residues pruned to eliminate duplicates Z: 40 27.079 2.068 0.692 0.432 0.897 0.667 CB 1.481 40 residues pruned to eliminate duplicates Z: 41 22.211 2.032 0.542 0.389 0.825 0.650 CA 1.528 41 residues pruned to eliminate duplicates Z: 41 25.589 1.999 0.625 0.419 0.900 0.625 CA 1.506 41 residues pruned to eliminate duplicates Z: 53 24.190 1.931 0.612 0.413 0.885 0.558 CB 1.334 53 residues pruned to eliminate duplicates Z: 68 28.978 1.918 0.737 0.413 0.866 0.612 CB 1.345 88 residues pruned to eliminate duplicates Z: 7 6.228 1.920 0.466 0.371 0.833 0.667 CB 1.244 7 residues pruned to eliminate duplicates Z: 36 24.928 2.054 0.671 0.374 0.914 0.600 CB 1.537 36 residues pruned to eliminate duplicates Z: 16 15.078 2.052 0.604 0.481 0.800 0.533 CA 1.506 16 residues pruned to eliminate duplicates Z: 34 24.775 1.882 0.945 0.462 0.909 0.636 CB 1.347 34 residues pruned to eliminate duplicates Z: 17 14.026 1.965 0.748 0.408 0.750 0.500 CA 1.500 17 residues pruned to eliminate duplicates Z: 28 13.587 1.830 0.573 0.303 0.852 0.370 CB 1.328 28 residues pruned to eliminate duplicates Z: 16 15.482 2.047 0.559 0.520 0.800 0.600 CB 1.534 16 residues pruned to eliminate duplicates Z: 34 23.727 1.898 0.871 0.506 0.909 0.606 CB 1.272 34 residues pruned to eliminate duplicates Z: 39 29.212 2.079 0.780 0.440 0.947 0.658 CB 1.438 39 residues pruned to eliminate duplicates Z: 27 16.496 1.850 0.816 0.457 0.808 0.654 CB 1.246 27 residues pruned to eliminate duplicates Z: 31 23.512 2.024 0.752 0.432 0.833 0.600 CB 1.559 31 residues pruned to eliminate duplicates Z: 39 23.104 1.979 0.692 0.394 0.842 0.553 CB 1.487 39 residues pruned to eliminate duplicates Z: 18 18.486 1.958 0.919 0.479 0.882 0.647 CA 1.380 18 residues pruned to eliminate duplicates Z: 51 36.495 2.259 0.695 0.489 0.880 0.560 CB 1.549 51 residues pruned to eliminate duplicates Z: 81 41.022 2.212 0.875 0.448 0.850 0.525 CB 1.373 81 residues pruned to eliminate duplicates Z: 88 51.145 2.287 0.938 0.437 0.874 0.540 CB 1.511 88 residues pruned to eliminate duplicates Z: 26 21.434 2.217 0.710 0.419 0.840 0.440 CB 1.465 26 residues pruned to eliminate duplicates Z: 61 26.934 2.185 0.696 0.415 0.767 0.533 CB 1.337 61 residues pruned to eliminate duplicates Z: 21 14.334 2.003 0.787 0.370 0.850 0.400 CB 1.211 21 residues pruned to eliminate duplicates Z: 49 31.161 2.280 0.704 0.447 0.854 0.438 CB 1.431 49 residues pruned to eliminate duplicates Z: 35 20.878 2.267 0.717 0.354 0.765 0.382 CB 1.409 35 residues pruned to eliminate duplicates Z: 52 29.149 2.181 0.730 0.411 0.843 0.451 CB 1.408 52 residues pruned to eliminate duplicates Z: 59 35.003 2.192 0.733 0.423 0.897 0.517 CB 1.462 59 residues pruned to eliminate duplicates Z: 19 12.300 2.134 0.906 0.386 0.722 0.500 CB 1.114 19 residues pruned to eliminate duplicates Z: 6 4.687 1.694 0.307 0.376 0.800 0.600 CB 1.351 6 residues pruned to eliminate duplicates Z: 14 13.124 1.888 0.679 0.451 0.923 0.538 CB 1.309 14 residues pruned to eliminate duplicates Z: 9 5.093 1.651 0.816 0.745 0.750 0.375 CB 0.643 6 residues pruned to eliminate duplicates Z: 6 3.569 1.704 0.053 0.375 0.800 0.600 C 1.271 6 residues pruned to eliminate duplicates Z: 12 12.394 1.797 0.661 0.528 0.909 0.545 CB 1.339 12 residues pruned to eliminate duplicates Z: 24 22.840 2.152 0.900 0.502 0.826 0.565 CB 1.407 24 residues pruned to eliminate duplicates Z: 35 24.885 2.097 0.773 0.383 0.912 0.529 CB 1.426 35 residues pruned to eliminate duplicates Z: 23 27.322 2.176 0.836 0.535 0.955 0.591 CB 1.476 23 residues pruned to eliminate duplicates Z: 35 23.709 1.973 0.714 0.490 0.882 0.588 CB 1.376 38 residues pruned to eliminate duplicates Z: 6 4.802 1.546 1.142 0.294 0.600 0.600 CA 1.361 6 residues pruned to eliminate duplicates Z: 27 22.472 2.036 0.904 0.493 0.885 0.538 CB 1.294 27 residues pruned to eliminate duplicates Z: 19 17.977 2.008 0.699 0.616 0.889 0.611 CB 1.252 19 residues pruned to eliminate duplicates Z: 19 16.794 2.040 0.561 0.704 0.833 0.722 CB 1.239 19 residues pruned to eliminate duplicates Z: 15 8.231 1.899 0.470 0.466 0.786 0.500 CB 1.039 15 residues pruned to eliminate duplicates Z: 20 14.755 1.964 0.670 0.643 0.789 0.526 CB 1.143 20 residues pruned to eliminate duplicates Z: 20 16.049 1.902 0.590 0.660 0.947 0.684 CB 1.108 20 residues pruned to eliminate duplicates Z: 19 13.985 1.949 0.558 0.621 0.833 0.611 CB 1.161 19 residues pruned to eliminate duplicates Z: 19 19.937 1.991 0.555 0.791 0.944 0.722 CB 1.245 19 residues pruned to eliminate duplicates Z: 16 13.455 1.927 0.226 0.752 0.933 0.733 CB 1.258 16 residues pruned to eliminate duplicates Z: 12 11.368 1.887 0.588 0.545 0.909 0.727 CB 1.204 12 residues pruned to eliminate duplicates Z: 13 13.571 1.982 0.751 0.678 1.000 0.667 CB 0.959 13 residues pruned to eliminate duplicates Z: 19 18.774 1.996 0.854 0.733 0.944 0.667 CB 1.027 19 residues pruned to eliminate duplicates Z: 20 16.033 1.995 0.722 0.632 0.842 0.684 CB 1.123 20 residues pruned to eliminate duplicates Z: 19 17.041 1.979 0.674 0.589 0.833 0.667 CB 1.336 19 residues pruned to eliminate duplicates Z: 18 11.946 1.982 0.221 0.686 0.824 0.588 CB 1.226 18 residues pruned to eliminate duplicates Z: 13 13.795 1.871 0.770 0.665 0.917 0.500 CB 1.126 13 residues pruned to eliminate duplicates Z: 12 11.855 1.870 0.931 0.469 0.818 0.545 CB 1.249 12 residues pruned to eliminate duplicates Z: 9 10.954 1.823 0.721 0.484 1.000 0.500 CB 1.254 9 residues pruned to eliminate duplicates Z: 24 18.667 1.896 0.824 0.418 0.870 0.565 CB 1.410 24 residues pruned to eliminate duplicates Z: 35 16.186 1.914 0.597 0.296 0.853 0.471 CB 1.337 105 residues pruned to eliminate duplicates Z: 6 7.479 1.874 0.298 0.715 1.000 0.400 CA 1.131 6 residues pruned to eliminate duplicates Z: 11 10.365 1.964 0.416 0.512 0.800 0.500 CB 1.457 11 residues pruned to eliminate duplicates Z: 23 15.804 1.936 0.582 0.375 0.864 0.545 CB 1.456 23 residues pruned to eliminate duplicates Z: 25 15.590 1.877 0.443 0.392 0.958 0.500 CB 1.375 25 residues pruned to eliminate duplicates Z: 21 10.476 1.839 0.243 0.448 0.800 0.600 CB 1.352 32 residues pruned to eliminate duplicates Z: 13 11.348 1.916 0.560 0.364 0.917 0.583 CB 1.383 13 residues pruned to eliminate duplicates Z: 13 11.589 1.911 0.729 0.342 0.833 0.500 CB 1.444 13 residues pruned to eliminate duplicates Z: 24 18.692 1.903 0.997 0.419 0.913 0.565 CB 1.222 24 residues pruned to eliminate duplicates Z: 13 10.279 1.918 0.615 0.381 0.833 0.500 CB 1.305 13 residues pruned to eliminate duplicates Z: 13 8.711 1.755 0.590 0.390 0.917 0.750 CB 1.104 13 residues pruned to eliminate duplicates Z: 15 12.045 1.932 0.670 0.330 0.786 0.714 CB 1.529 15 residues pruned to eliminate duplicates Z: 23 19.035 1.945 0.765 0.427 0.909 0.682 CB 1.402 23 residues pruned to eliminate duplicates Z: 16 11.220 1.889 0.494 0.385 0.867 0.667 CB 1.338 16 residues pruned to eliminate duplicates 348 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 6 D: 117 E: 69 F: 9 G: 133 CC for partial structure against native data = 32.71 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.422, Connect. = 0.671 for dens.mod. cycle 1 = 0.300, Contrast = 0.486, Connect. = 0.704 for dens.mod. cycle 2 = 0.300, Contrast = 0.568, Connect. = 0.741 for dens.mod. cycle 3 = 0.300, Contrast = 0.573, Connect. = 0.744 for dens.mod. cycle 4 = 0.300, Contrast = 0.579, Connect. = 0.748 for dens.mod. cycle 5 = 0.300, Contrast = 0.582, Connect. = 0.750 for dens.mod. cycle 6 = 0.300, Contrast = 0.584, Connect. = 0.753 for dens.mod. cycle 7 = 0.300, Contrast = 0.584, Connect. = 0.754 for dens.mod. cycle 8 = 0.300, Contrast = 0.584, Connect. = 0.756 for dens.mod. cycle 9 = 0.300, Contrast = 0.584, Connect. = 0.757 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3061 peaks > 0.5 sigma used to seed fragment search Space for about 617 unique residues taking solvent into account 570 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 32 20.319 2.097 0.461 0.376 0.871 0.548 CA 1.562 B: 19 16.256 2.085 0.488 0.376 0.833 0.500 CB 1.692 15 residues pruned to eliminate duplicates C: 15 18.411 2.017 1.002 0.505 0.929 0.429 CB 1.305 D: 6 6.018 2.191 0.567 0.347 0.600 0.400 CA 1.542 E: 47 33.396 2.272 0.791 0.488 0.870 0.522 CB 1.409 6 residues pruned to eliminate duplicates F: 29 26.826 2.222 0.830 0.454 0.893 0.429 CB 1.463 G: 48 33.344 2.347 0.790 0.417 0.830 0.553 CB 1.520 7 residues pruned to eliminate duplicates H: 21 18.116 2.374 0.535 0.499 0.750 0.350 CB 1.484 21 residues pruned to eliminate duplicates I: 34 25.101 2.103 0.775 0.463 0.879 0.545 CB 1.383 20 residues pruned to eliminate duplicates J: 21 12.973 2.210 0.469 0.388 0.700 0.500 CB 1.438 21 residues pruned to eliminate duplicates K: 31 21.475 1.996 0.721 0.452 0.900 0.600 CB 1.332 10 residues pruned to eliminate duplicates L: 64 35.736 2.266 0.691 0.419 0.905 0.460 CB 1.413 64 residues pruned to eliminate duplicates M: 51 37.099 2.257 0.804 0.458 0.880 0.500 CA 1.529 51 residues pruned to eliminate duplicates N: 35 24.389 2.070 0.803 0.409 0.882 0.559 CB 1.398 O: 34 17.828 1.861 0.750 0.470 0.879 0.515 CB 1.118 18 residues pruned to eliminate duplicates P: 52 32.609 2.212 0.748 0.431 0.863 0.431 CB 1.470 52 residues pruned to eliminate duplicates Q: 6 7.414 1.597 0.721 0.688 1.000 0.600 CA 1.015 6 residues pruned to eliminate duplicates R: 32 31.504 2.328 0.790 0.487 0.903 0.581 CB 1.523 30 residues pruned to eliminate duplicates S: 13 16.019 1.842 0.657 0.641 0.917 0.583 CB 1.450 T: 42 28.600 2.181 0.908 0.408 0.829 0.415 CB 1.425 42 residues pruned to eliminate duplicates U: 48 33.127 2.207 0.613 0.460 0.915 0.511 CB 1.545 48 residues pruned to eliminate duplicates V: 66 37.815 2.276 0.761 0.460 0.862 0.523 CB 1.415 66 residues pruned to eliminate duplicates W: 16 17.140 1.858 0.610 0.636 0.933 0.800 CA 1.396 13 residues pruned to eliminate duplicates X: 34 31.497 2.155 1.006 0.470 0.909 0.606 CB 1.438 35 residues pruned to eliminate duplicates Y: 60 39.376 2.193 0.766 0.473 0.932 0.525 CB 1.460 60 residues pruned to eliminate duplicates Z: 20 19.992 1.967 0.892 0.497 0.895 0.632 CB 1.381 20 residues pruned to eliminate duplicates Z: 34 28.975 2.258 0.974 0.511 0.818 0.545 CB 1.368 34 residues pruned to eliminate duplicates Z: 9 9.646 1.967 0.777 0.369 0.750 0.375 CB 1.497 9 residues pruned to eliminate duplicates Z: 22 16.371 2.088 0.763 0.436 0.857 0.571 CB 1.210 Z: 58 38.689 2.242 0.777 0.502 0.912 0.491 CB 1.407 51 residues pruned to eliminate duplicates Z: 22 27.547 2.136 0.922 0.568 1.000 0.667 CB 1.371 24 residues pruned to eliminate duplicates Z: 34 24.268 2.141 0.825 0.426 0.879 0.515 CB 1.329 34 residues pruned to eliminate duplicates Z: 26 23.123 2.018 0.834 0.502 0.920 0.600 CB 1.356 26 residues pruned to eliminate duplicates Z: 14 11.587 1.854 0.780 0.312 0.769 0.385 CA 1.559 14 residues pruned to eliminate duplicates Z: 10 14.325 1.969 0.738 0.477 1.000 0.778 CB 1.428 10 residues pruned to eliminate duplicates Z: 40 38.889 2.278 0.987 0.499 0.923 0.667 CB 1.491 40 residues pruned to eliminate duplicates Z: 21 18.570 1.902 0.666 0.431 0.950 0.700 CB 1.482 13 residues pruned to eliminate duplicates Z: 54 27.860 2.238 0.639 0.423 0.811 0.396 CB 1.393 54 residues pruned to eliminate duplicates Z: 30 25.385 2.099 0.925 0.480 0.862 0.655 CB 1.382 30 residues pruned to eliminate duplicates Z: 35 18.794 1.973 0.412 0.397 0.912 0.647 CA 1.415 35 residues pruned to eliminate duplicates Z: 20 17.069 2.018 0.642 0.508 0.842 0.368 CB 1.392 Z: 8 11.727 1.899 0.604 0.887 1.000 1.000 CB 1.049 Z: 9 13.110 2.050 1.425 0.578 0.750 0.625 CA 1.153 9 residues pruned to eliminate duplicates Z: 17 22.460 2.228 1.069 0.500 0.875 0.625 CB 1.392 17 residues pruned to eliminate duplicates Z: 6 3.730 1.900 -0.188 0.460 0.800 0.600 N 1.408 Z: 30 12.680 1.836 0.424 0.450 0.828 0.483 CB 1.146 Z: 13 8.747 1.739 0.757 0.346 0.750 0.500 CB 1.303 13 residues pruned to eliminate duplicates Z: 13 11.414 2.014 0.533 0.282 0.917 0.417 CB 1.489 13 residues pruned to eliminate duplicates Z: 37 34.880 2.234 0.882 0.490 0.889 0.639 CB 1.572 37 residues pruned to eliminate duplicates Z: 42 25.278 2.050 0.669 0.422 0.854 0.561 CB 1.466 37 residues pruned to eliminate duplicates Z: 27 20.406 1.955 0.762 0.473 0.885 0.577 CB 1.350 27 residues pruned to eliminate duplicates Z: 41 15.758 1.863 0.501 0.354 0.825 0.500 CB 1.265 29 residues pruned to eliminate duplicates Z: 45 26.374 2.080 0.683 0.459 0.864 0.545 CB 1.372 45 residues pruned to eliminate duplicates Z: 51 26.670 2.089 0.624 0.456 0.800 0.480 CB 1.454 72 residues pruned to eliminate duplicates Z: 23 21.779 2.074 0.843 0.453 0.864 0.591 CB 1.476 23 residues pruned to eliminate duplicates Z: 34 26.471 2.220 0.687 0.460 0.818 0.424 CB 1.565 34 residues pruned to eliminate duplicates Z: 14 17.901 2.137 0.776 0.363 0.923 0.462 CB 1.643 14 residues pruned to eliminate duplicates Z: 21 18.231 2.062 0.797 0.429 0.850 0.500 CB 1.394 21 residues pruned to eliminate duplicates Z: 13 11.582 1.938 0.551 0.430 0.833 0.667 CB 1.436 13 residues pruned to eliminate duplicates Z: 24 24.188 2.190 0.827 0.500 0.870 0.565 CB 1.450 24 residues pruned to eliminate duplicates Z: 23 13.709 2.021 0.424 0.516 0.818 0.545 CB 1.222 23 residues pruned to eliminate duplicates Z: 86 45.359 2.263 0.900 0.448 0.847 0.506 CB 1.425 90 residues pruned to eliminate duplicates Z: 62 33.376 2.263 0.797 0.423 0.820 0.525 CB 1.389 62 residues pruned to eliminate duplicates Z: 8 11.404 1.810 0.766 0.635 1.000 0.714 CB 1.188 Z: 7 6.895 1.745 1.108 0.641 0.833 0.667 N 0.805 Z: 30 25.646 2.157 0.878 0.471 0.862 0.448 CB 1.404 30 residues pruned to eliminate duplicates Z: 19 11.374 1.813 0.685 0.485 0.833 0.556 CB 1.069 20 residues pruned to eliminate duplicates Z: 37 23.805 2.097 0.765 0.416 0.861 0.556 CB 1.359 37 residues pruned to eliminate duplicates Z: 21 13.380 2.007 0.646 0.411 0.900 0.500 CB 1.105 21 residues pruned to eliminate duplicates Z: 8 3.416 1.730 0.375 0.322 0.714 0.429 CA 0.924 8 residues pruned to eliminate duplicates Z: 21 20.372 2.087 0.978 0.463 0.900 0.550 CB 1.273 21 residues pruned to eliminate duplicates Z: 77 42.457 2.222 0.803 0.488 0.895 0.579 CB 1.375 76 residues pruned to eliminate duplicates Z: 11 10.695 1.874 0.457 0.709 0.900 0.500 CB 1.138 11 residues pruned to eliminate duplicates Z: 43 20.584 1.709 0.802 0.500 0.929 0.619 CB 1.111 15 residues pruned to eliminate duplicates Z: 12 8.929 1.867 0.498 0.523 0.727 0.636 CB 1.294 12 residues pruned to eliminate duplicates Z: 13 8.922 1.808 0.503 0.537 0.750 0.500 CB 1.219 9 residues pruned to eliminate duplicates Z: 6 8.836 1.718 0.335 0.831 1.000 0.800 N 1.295 6 residues pruned to eliminate duplicates Z: 6 7.316 1.632 0.822 0.851 0.800 0.600 N 1.018 6 residues pruned to eliminate duplicates Z: 27 17.665 1.934 0.918 0.425 0.846 0.462 CB 1.194 27 residues pruned to eliminate duplicates Z: 10 10.260 1.798 0.819 0.552 0.778 0.667 CB 1.279 10 residues pruned to eliminate duplicates Z: 26 22.276 2.094 0.760 0.460 0.920 0.560 CB 1.368 26 residues pruned to eliminate duplicates Z: 11 6.185 1.885 0.516 0.500 0.700 0.700 CB 0.978 11 residues pruned to eliminate duplicates Z: 22 20.742 2.181 0.676 0.478 0.857 0.476 CB 1.477 22 residues pruned to eliminate duplicates Z: 10 6.089 1.749 -0.137 0.506 1.000 0.778 N 1.336 6 residues pruned to eliminate duplicates Z: 69 36.876 2.038 0.723 0.456 0.926 0.603 CB 1.437 68 residues pruned to eliminate duplicates Z: 9 5.378 1.714 0.574 0.549 0.875 0.625 CB 0.768 7 residues pruned to eliminate duplicates Z: 51 25.212 2.097 0.796 0.447 0.800 0.540 CB 1.249 51 residues pruned to eliminate duplicates Z: 43 30.986 2.239 0.703 0.449 0.905 0.452 CB 1.460 43 residues pruned to eliminate duplicates Z: 26 15.473 1.839 0.755 0.495 0.840 0.560 CB 1.148 26 residues pruned to eliminate duplicates Z: 34 26.452 2.098 0.804 0.439 0.879 0.515 CB 1.475 34 residues pruned to eliminate duplicates Z: 27 12.593 1.905 0.431 0.441 0.769 0.577 CB 1.251 27 residues pruned to eliminate duplicates Z: 12 19.274 1.991 0.716 0.617 1.000 0.818 CA 1.523 12 residues pruned to eliminate duplicates Z: 63 40.031 2.251 0.990 0.456 0.823 0.516 CB 1.443 63 residues pruned to eliminate duplicates Z: 82 49.106 2.287 0.970 0.466 0.864 0.543 CB 1.450 82 residues pruned to eliminate duplicates Z: 36 31.582 2.176 0.685 0.476 0.943 0.600 CA 1.583 37 residues pruned to eliminate duplicates Z: 23 24.198 2.158 0.799 0.465 0.909 0.545 CB 1.515 23 residues pruned to eliminate duplicates Z: 6 7.120 1.741 0.367 0.859 1.000 0.600 CB 0.984 Z: 50 29.803 2.088 0.790 0.426 0.878 0.673 CB 1.402 50 residues pruned to eliminate duplicates Z: 50 31.454 2.088 0.726 0.416 0.918 0.531 CB 1.482 50 residues pruned to eliminate duplicates Z: 28 15.986 1.988 0.433 0.455 0.889 0.407 CB 1.273 28 residues pruned to eliminate duplicates Z: 23 24.414 2.086 0.823 0.454 0.955 0.591 CB 1.503 23 residues pruned to eliminate duplicates Z: 9 15.652 2.104 0.848 0.603 0.875 0.625 CB 1.475 9 residues pruned to eliminate duplicates Z: 6 6.396 1.873 0.518 0.441 0.800 0.400 CB 1.336 6 residues pruned to eliminate duplicates Z: 19 18.548 2.108 0.622 0.507 0.889 0.500 CB 1.429 19 residues pruned to eliminate duplicates Z: 6 8.335 1.558 0.746 0.826 1.000 0.600 N 1.034 6 residues pruned to eliminate duplicates Z: 16 11.153 1.847 0.520 0.590 0.867 0.533 CB 1.086 16 residues pruned to eliminate duplicates Z: 30 28.191 2.123 0.639 0.475 0.966 0.724 CA 1.598 30 residues pruned to eliminate duplicates Z: 26 26.840 2.170 0.990 0.454 0.920 0.440 CB 1.416 26 residues pruned to eliminate duplicates Z: 70 34.941 2.217 0.779 0.430 0.870 0.536 CB 1.319 70 residues pruned to eliminate duplicates Z: 45 35.550 2.295 0.771 0.475 0.886 0.545 CB 1.526 45 residues pruned to eliminate duplicates Z: 11 15.357 2.246 0.751 0.528 1.000 0.700 CB 1.201 11 residues pruned to eliminate duplicates Z: 46 19.029 1.794 0.678 0.433 0.889 0.556 CB 1.137 43 residues pruned to eliminate duplicates Z: 9 4.009 1.626 -0.031 0.319 0.875 0.250 CB 1.255 Z: 8 9.468 2.011 0.567 0.697 0.857 0.571 CB 1.108 8 residues pruned to eliminate duplicates Z: 29 14.380 1.854 0.355 0.439 0.893 0.536 CB 1.290 29 residues pruned to eliminate duplicates Z: 35 30.596 2.321 0.715 0.522 0.853 0.559 CB 1.512 35 residues pruned to eliminate duplicates Z: 82 50.598 2.273 0.921 0.470 0.901 0.568 CB 1.473 82 residues pruned to eliminate duplicates Z: 9 10.591 1.817 0.459 0.854 1.000 0.750 CB 1.043 9 residues pruned to eliminate duplicates Z: 54 32.138 2.039 0.817 0.430 0.943 0.604 CB 1.358 54 residues pruned to eliminate duplicates Z: 38 15.577 1.833 0.484 0.415 0.838 0.541 CB 1.229 38 residues pruned to eliminate duplicates Z: 6 7.211 1.830 0.589 0.876 0.800 0.800 CB 1.007 6 residues pruned to eliminate duplicates Z: 7 4.895 1.650 -0.093 0.768 1.000 1.000 CB 1.053 Z: 12 12.420 2.021 0.744 0.435 0.818 0.636 CB 1.388 12 residues pruned to eliminate duplicates Z: 11 9.341 1.718 0.493 0.557 0.800 0.700 CB 1.361 Z: 23 7.933 1.727 0.487 0.451 0.773 0.455 CB 0.896 23 residues pruned to eliminate duplicates Z: 7 6.859 1.915 0.401 0.405 1.000 0.833 CA 1.154 7 residues pruned to eliminate duplicates Z: 8 8.068 1.749 0.633 0.889 1.000 0.857 CB 0.769 6 residues pruned to eliminate duplicates Z: 27 23.666 2.260 0.712 0.395 0.885 0.423 CB 1.514 27 residues pruned to eliminate duplicates Z: 8 12.096 1.772 0.891 0.677 1.000 0.714 CB 1.160 8 residues pruned to eliminate duplicates Z: 11 17.325 2.074 1.078 0.518 0.800 0.500 CA 1.562 11 residues pruned to eliminate duplicates Z: 25 12.697 1.974 0.510 0.382 0.875 0.500 CB 1.127 21 residues pruned to eliminate duplicates Z: 8 11.662 1.926 0.596 0.897 1.000 1.000 CB 1.027 8 residues pruned to eliminate duplicates Z: 42 28.238 2.257 0.654 0.427 0.854 0.537 CB 1.493 42 residues pruned to eliminate duplicates Z: 8 2.994 1.661 0.143 0.213 0.714 0.429 CB 1.171 Z: 11 3.889 1.734 -0.055 0.325 0.800 0.600 CB 1.137 Z: 23 19.323 2.171 0.680 0.449 0.818 0.545 CB 1.456 23 residues pruned to eliminate duplicates Z: 10 5.982 1.722 0.383 0.251 0.889 0.667 CB 1.255 10 residues pruned to eliminate duplicates Z: 7 3.882 1.625 0.251 0.235 1.000 1.000 N 1.061 7 residues pruned to eliminate duplicates Z: 61 36.536 2.252 0.841 0.462 0.850 0.567 CB 1.391 61 residues pruned to eliminate duplicates Z: 31 30.832 2.214 0.848 0.538 0.900 0.600 CB 1.473 31 residues pruned to eliminate duplicates Z: 12 3.791 1.568 0.265 0.378 0.818 0.455 CB 0.802 Z: 6 7.440 1.980 0.089 0.465 1.000 0.600 CB 1.600 Z: 22 15.316 2.021 0.652 0.402 0.857 0.381 CB 1.295 22 residues pruned to eliminate duplicates Z: 13 9.738 1.729 0.595 0.312 0.917 0.417 CB 1.369 13 residues pruned to eliminate duplicates Z: 28 33.451 2.319 0.825 0.490 0.963 0.556 CB 1.596 28 residues pruned to eliminate duplicates Z: 8 9.964 1.782 0.363 0.886 1.000 1.000 CB 1.119 Z: 13 7.225 1.857 0.326 0.551 0.833 0.417 CB 0.967 12 residues pruned to eliminate duplicates Z: 11 17.271 2.229 0.690 0.518 1.000 0.800 CB 1.424 11 residues pruned to eliminate duplicates Z: 13 15.623 2.018 0.461 0.597 0.833 0.750 CA 1.674 13 residues pruned to eliminate duplicates Z: 7 3.845 1.882 0.298 0.244 0.667 0.500 CB 1.296 7 residues pruned to eliminate duplicates Z: 13 10.141 1.827 0.314 0.572 0.917 0.667 CB 1.241 13 residues pruned to eliminate duplicates Z: 33 25.486 2.185 0.637 0.383 0.906 0.469 CA 1.574 33 residues pruned to eliminate duplicates Z: 26 19.184 2.119 0.677 0.450 0.880 0.440 CB 1.292 26 residues pruned to eliminate duplicates Z: 15 12.557 2.041 0.786 0.336 0.714 0.357 N 1.542 15 residues pruned to eliminate duplicates Z: 19 9.506 1.877 0.497 0.446 0.722 0.556 CB 1.168 19 residues pruned to eliminate duplicates Z: 14 21.445 2.057 1.091 0.528 0.923 0.538 CB 1.457 14 residues pruned to eliminate duplicates Z: 61 37.872 2.228 0.850 0.451 0.900 0.433 CB 1.385 61 residues pruned to eliminate duplicates Z: 36 31.232 2.228 0.762 0.494 0.914 0.514 CB 1.480 36 residues pruned to eliminate duplicates Z: 6 9.584 1.688 0.466 0.863 1.000 0.800 N 1.271 6 residues pruned to eliminate duplicates Z: 51 35.113 2.282 0.632 0.465 0.880 0.440 CB 1.571 51 residues pruned to eliminate duplicates Z: 11 6.536 1.852 0.176 0.530 0.800 0.700 CB 1.152 Z: 47 28.622 2.158 0.640 0.453 0.848 0.543 CB 1.476 47 residues pruned to eliminate duplicates Z: 17 13.053 1.721 0.886 0.495 0.938 0.625 CB 1.078 17 residues pruned to eliminate duplicates Z: 9 8.066 1.885 0.635 0.590 0.875 0.375 CB 0.970 9 residues pruned to eliminate duplicates Z: 56 31.717 2.251 0.906 0.407 0.782 0.582 CB 1.406 56 residues pruned to eliminate duplicates Z: 57 32.684 2.104 0.744 0.425 0.857 0.589 CB 1.502 57 residues pruned to eliminate duplicates Z: 7 10.899 1.941 0.629 0.462 1.000 0.333 CA 1.462 7 residues pruned to eliminate duplicates Z: 38 22.105 2.041 0.573 0.387 0.865 0.541 CA 1.475 38 residues pruned to eliminate duplicates Z: 57 32.024 2.097 0.722 0.438 0.893 0.518 CB 1.415 57 residues pruned to eliminate duplicates Z: 17 10.760 1.983 0.809 0.364 0.812 0.625 CB 1.068 17 residues pruned to eliminate duplicates Z: 7 7.427 1.941 0.382 0.843 1.000 1.000 CB 0.841 7 residues pruned to eliminate duplicates Z: 35 27.249 2.347 0.663 0.456 0.794 0.500 CB 1.577 35 residues pruned to eliminate duplicates Z: 21 15.408 2.086 0.580 0.442 0.800 0.650 CB 1.388 21 residues pruned to eliminate duplicates Z: 21 27.862 2.223 1.109 0.514 0.850 0.450 CB 1.542 21 residues pruned to eliminate duplicates Z: 37 24.517 2.098 0.739 0.330 0.889 0.472 CB 1.518 37 residues pruned to eliminate duplicates Z: 11 17.207 2.229 1.009 0.609 0.700 0.600 CB 1.566 11 residues pruned to eliminate duplicates Z: 12 6.440 1.848 0.690 0.247 0.818 0.364 CB 1.017 12 residues pruned to eliminate duplicates Z: 6 11.185 1.652 0.849 0.789 1.000 0.600 CA 1.271 6 residues pruned to eliminate duplicates Z: 24 18.495 2.046 0.798 0.498 0.783 0.522 CB 1.343 24 residues pruned to eliminate duplicates Z: 36 18.056 1.843 0.638 0.480 0.857 0.600 CB 1.205 31 residues pruned to eliminate duplicates Z: 34 29.768 2.246 0.893 0.449 0.879 0.545 CB 1.461 34 residues pruned to eliminate duplicates Z: 19 22.505 2.140 0.640 0.589 0.944 0.611 CB 1.469 19 residues pruned to eliminate duplicates Z: 22 10.675 1.745 0.626 0.320 0.952 0.476 CB 1.051 22 residues pruned to eliminate duplicates Z: 10 10.437 1.867 0.598 0.510 1.000 0.667 CB 1.154 10 residues pruned to eliminate duplicates Z: 10 9.556 1.800 0.964 0.370 0.889 0.778 CB 1.165 10 residues pruned to eliminate duplicates Z: 10 6.664 1.792 1.146 0.556 0.778 0.556 CB 0.704 Z: 17 8.936 1.817 0.398 0.461 0.812 0.562 CB 1.126 17 residues pruned to eliminate duplicates Z: 8 13.427 1.811 0.706 0.894 1.000 0.857 CB 1.179 8 residues pruned to eliminate duplicates Z: 6 9.056 1.522 0.906 0.830 1.000 0.600 CA 1.050 6 residues pruned to eliminate duplicates Z: 7 4.396 1.810 0.034 0.419 0.667 0.333 C 1.565 Z: 62 38.354 2.264 0.831 0.435 0.852 0.525 CB 1.486 62 residues pruned to eliminate duplicates Z: 8 6.980 1.726 0.534 0.646 1.000 0.857 CB 0.870 8 residues pruned to eliminate duplicates Z: 22 13.808 1.791 0.570 0.535 0.857 0.619 CB 1.208 22 residues pruned to eliminate duplicates Z: 17 9.016 1.684 0.484 0.416 0.875 0.438 CB 1.125 17 residues pruned to eliminate duplicates Z: 10 3.178 1.211 0.428 0.318 0.778 0.556 N 0.964 Z: 19 14.472 1.941 0.653 0.430 0.833 0.500 CB 1.372 19 residues pruned to eliminate duplicates Z: 7 6.335 1.345 0.430 0.757 1.000 0.833 CA 1.069 7 residues pruned to eliminate duplicates Z: 7 6.686 1.389 0.634 0.774 0.833 0.500 N 1.132 7 residues pruned to eliminate duplicates Z: 36 30.175 2.270 0.629 0.475 0.914 0.543 CB 1.547 36 residues pruned to eliminate duplicates Z: 44 33.801 2.239 0.821 0.481 0.884 0.465 CB 1.459 44 residues pruned to eliminate duplicates Z: 64 32.270 2.175 0.856 0.414 0.825 0.476 CB 1.335 64 residues pruned to eliminate duplicates Z: 17 11.509 1.988 0.744 0.394 0.812 0.500 CB 1.142 17 residues pruned to eliminate duplicates Z: 9 3.966 1.644 0.196 0.305 0.875 0.750 CA 1.013 Z: 10 6.843 1.825 0.245 0.400 1.000 0.667 CB 1.115 10 residues pruned to eliminate duplicates Z: 7 3.058 1.550 -0.121 0.352 0.833 0.500 N 1.290 7 residues pruned to eliminate duplicates Z: 61 35.029 2.235 0.840 0.455 0.800 0.450 CB 1.438 61 residues pruned to eliminate duplicates Z: 20 17.581 2.053 0.431 0.535 0.895 0.368 CB 1.482 20 residues pruned to eliminate duplicates Z: 46 29.426 2.108 0.812 0.396 0.822 0.578 CB 1.560 46 residues pruned to eliminate duplicates Z: 22 10.766 1.954 0.460 0.358 0.762 0.476 CB 1.260 76 residues pruned to eliminate duplicates Z: 13 7.712 1.812 0.392 0.342 0.750 0.583 CB 1.396 13 residues pruned to eliminate duplicates Z: 18 8.972 1.640 0.640 0.404 0.824 0.588 CB 1.087 Z: 8 12.393 1.664 1.190 0.905 1.000 1.000 CB 0.915 8 residues pruned to eliminate duplicates Z: 19 11.870 1.935 0.627 0.308 0.778 0.556 CB 1.414 19 residues pruned to eliminate duplicates Z: 16 10.190 1.802 0.388 0.308 0.933 0.600 CA 1.396 16 residues pruned to eliminate duplicates Z: 8 5.124 1.963 0.206 0.377 0.857 0.429 CB 1.089 8 residues pruned to eliminate duplicates Z: 6 6.559 1.701 0.365 0.777 1.000 0.800 CB 0.990 6 residues pruned to eliminate duplicates Z: 13 14.983 1.969 0.550 0.407 1.000 0.583 CA 1.561 13 residues pruned to eliminate duplicates Z: 28 19.420 1.970 0.697 0.454 0.815 0.519 CB 1.438 28 residues pruned to eliminate duplicates Z: 6 2.175 1.803 -0.314 0.535 0.600 0.600 CB 1.267 Z: 6 6.724 1.925 0.077 0.377 1.000 0.400 CB 1.654 6 residues pruned to eliminate duplicates Z: 9 12.825 1.683 0.749 0.906 1.000 0.875 CB 1.095 9 residues pruned to eliminate duplicates Z: 11 5.750 1.696 0.586 0.300 0.800 0.400 CB 1.056 11 residues pruned to eliminate duplicates Z: 20 21.375 1.992 0.755 0.586 0.895 0.684 CB 1.444 20 residues pruned to eliminate duplicates Z: 8 8.564 1.664 0.705 0.876 1.000 1.000 CB 0.830 8 residues pruned to eliminate duplicates Z: 18 22.396 2.169 0.518 0.621 1.000 0.588 CA 1.472 18 residues pruned to eliminate duplicates Z: 10 7.928 1.870 0.421 0.569 0.889 0.556 CB 1.047 10 residues pruned to eliminate duplicates Z: 7 6.095 1.738 0.559 0.826 1.000 0.667 CB 0.692 7 residues pruned to eliminate duplicates Z: 6 3.934 1.779 0.068 0.725 0.600 0.400 CB 1.259 6 residues pruned to eliminate duplicates Z: 13 14.144 2.129 0.522 0.480 0.833 0.500 CB 1.543 13 residues pruned to eliminate duplicates Z: 6 5.949 1.758 0.689 0.569 1.000 0.800 CB 0.838 Z: 30 29.464 2.258 0.773 0.522 0.897 0.621 CB 1.492 30 residues pruned to eliminate duplicates Z: 8 5.059 1.400 0.631 0.366 0.857 0.714 CB 1.128 Z: 12 9.942 1.722 0.444 0.548 1.000 0.727 CA 1.151 12 residues pruned to eliminate duplicates Z: 9 7.860 1.787 0.381 0.624 0.875 0.750 CB 1.145 7 residues pruned to eliminate duplicates Z: 6 3.114 1.644 0.698 0.579 1.000 0.600 CB 0.462 Z: 8 7.610 1.746 0.135 0.816 1.000 0.857 CB 1.104 8 residues pruned to eliminate duplicates Z: 8 4.459 1.406 0.641 0.466 0.857 0.571 CB 0.882 8 residues pruned to eliminate duplicates Z: 6 11.948 1.683 0.795 0.831 1.000 0.800 N 1.328 Z: 6 2.891 1.544 -0.124 0.537 1.000 0.600 CB 0.922 Z: 17 13.905 1.875 0.645 0.552 0.875 0.688 CB 1.225 17 residues pruned to eliminate duplicates Z: 20 7.809 1.796 0.691 0.177 0.737 0.263 CB 1.182 20 residues pruned to eliminate duplicates Z: 9 3.586 1.652 0.005 0.431 0.750 0.500 CB 1.093 Z: 21 13.124 1.778 0.580 0.491 0.900 0.600 CA 1.172 22 residues pruned to eliminate duplicates Z: 8 3.491 1.256 0.329 0.321 1.000 0.714 CA 0.962 8 residues pruned to eliminate duplicates Z: 17 12.831 1.699 0.797 0.456 0.875 0.625 CB 1.255 Z: 23 12.742 1.786 0.575 0.500 0.864 0.591 CB 1.118 20 residues pruned to eliminate duplicates Z: 21 13.793 2.009 0.655 0.444 0.900 0.550 CB 1.093 21 residues pruned to eliminate duplicates Z: 9 6.935 1.751 0.582 0.490 0.750 0.625 CB 1.193 9 residues pruned to eliminate duplicates Z: 19 17.377 1.993 0.724 0.481 1.000 0.556 CB 1.215 19 residues pruned to eliminate duplicates Z: 6 4.346 1.589 0.253 0.298 1.000 0.800 CA 1.224 Z: 10 7.054 1.657 -0.089 0.580 1.000 0.667 C 1.442 9 residues pruned to eliminate duplicates Z: 10 3.236 1.404 0.329 0.304 0.778 0.444 CB 0.924 Z: 15 9.952 1.731 0.180 0.734 0.929 0.643 CB 1.137 15 residues pruned to eliminate duplicates Z: 6 5.052 1.852 0.410 0.425 0.800 0.400 CB 1.169 6 1.236 1.893 -0.099 0.465 0.800 0.800 CB 0.420 ? Z: 9 6.967 1.657 0.924 0.588 0.875 0.500 N 0.811 Z: 24 24.147 2.095 0.684 0.508 0.913 0.609 CB 1.552 24 residues pruned to eliminate duplicates Z: 15 6.370 1.669 0.222 0.362 0.857 0.286 CB 1.130 13 residues pruned to eliminate duplicates Z: 18 10.288 1.839 0.417 0.352 0.882 0.412 CB 1.273 18 residues pruned to eliminate duplicates Z: 6 4.559 1.765 -0.269 0.720 1.000 0.600 CB 1.295 Z: 18 12.162 1.916 0.586 0.310 0.882 0.647 CB 1.357 18 residues pruned to eliminate duplicates Z: 6 8.025 1.732 0.459 0.733 1.000 0.400 N 1.152 6 residues pruned to eliminate duplicates Z: 6 3.793 1.632 0.436 0.834 0.800 0.800 CB 0.678 6 residues pruned to eliminate duplicates Z: 25 14.474 1.831 0.729 0.501 0.792 0.625 CB 1.177 25 residues pruned to eliminate duplicates Z: 22 13.232 2.000 0.534 0.361 0.810 0.571 CB 1.351 22 residues pruned to eliminate duplicates Z: 7 15.074 1.781 1.086 0.898 1.000 1.000 CA 1.185 7 residues pruned to eliminate duplicates Z: 8 6.194 1.960 0.167 0.488 0.857 0.429 CB 1.209 8 residues pruned to eliminate duplicates Z: 12 14.652 1.926 0.641 0.535 0.909 0.636 CB 1.486 12 residues pruned to eliminate duplicates Z: 7 4.535 1.399 0.656 0.385 0.833 0.667 CB 1.084 Z: 25 12.693 1.701 0.652 0.482 0.875 0.458 CB 1.073 14 residues pruned to eliminate duplicates Z: 7 6.356 1.353 0.906 0.772 0.833 0.667 N 0.949 7 residues pruned to eliminate duplicates 7 1.893 1.414 -0.040 0.151 1.000 0.500 CA 0.874 ? 6 1.990 1.419 0.356 0.100 0.800 0.600 O 0.964 ? Z: 8 13.338 1.971 0.742 0.669 0.857 0.857 N 1.465 Z: 6 5.072 1.344 0.381 0.861 1.000 0.800 N 0.898 Z: 16 11.176 1.574 0.611 0.503 0.933 0.667 CB 1.216 17 residues pruned to eliminate duplicates Z: 17 15.354 2.117 0.642 0.567 0.812 0.438 CB 1.274 17 residues pruned to eliminate duplicates Z: 13 17.242 2.077 1.109 0.421 0.833 0.667 CB 1.481 13 residues pruned to eliminate duplicates Z: 23 22.514 2.032 0.678 0.468 0.955 0.591 CB 1.524 23 residues pruned to eliminate duplicates Z: 9 9.718 1.881 0.242 0.598 0.875 0.625 CB 1.531 9 residues pruned to eliminate duplicates Z: 17 9.829 1.784 0.391 0.509 0.875 0.688 CB 1.121 17 residues pruned to eliminate duplicates Z: 36 37.139 2.179 0.820 0.508 0.971 0.743 CA 1.617 37 residues pruned to eliminate duplicates Z: 10 3.998 1.590 0.273 0.477 0.778 0.667 CB 0.866 9 residues pruned to eliminate duplicates Z: 18 14.223 2.181 0.621 0.458 0.882 0.471 CB 1.155 18 residues pruned to eliminate duplicates Z: 13 19.253 2.064 0.780 0.652 0.917 0.667 CB 1.433 13 residues pruned to eliminate duplicates 8 1.505 1.162 0.561 0.219 0.714 0.571 CB 0.610 ? Z: 8 10.553 1.871 0.795 0.867 0.857 0.857 CB 1.014 8 residues pruned to eliminate duplicates Z: 6 2.791 1.542 0.261 0.313 0.800 0.600 N 0.987 Z: 19 14.069 2.108 0.808 0.448 0.778 0.556 CB 1.180 19 residues pruned to eliminate duplicates Z: 68 35.825 2.262 0.768 0.433 0.821 0.567 CB 1.430 68 residues pruned to eliminate duplicates Z: 35 37.364 2.357 0.810 0.505 0.912 0.529 CB 1.639 35 residues pruned to eliminate duplicates Z: 13 6.924 1.806 0.527 0.416 0.750 0.333 CB 1.055 13 residues pruned to eliminate duplicates 9 1.630 1.400 0.133 0.185 0.875 0.625 CB 0.606 ? Z: 10 7.156 1.642 0.302 0.462 0.889 0.556 CA 1.305 10 residues pruned to eliminate duplicates Z: 7 9.615 1.683 1.029 0.532 1.000 0.500 CB 1.114 14 residues pruned to eliminate duplicates Z: 31 23.785 2.206 0.888 0.448 0.733 0.467 CB 1.501 31 residues pruned to eliminate duplicates Z: 69 34.758 2.155 0.772 0.453 0.838 0.574 CB 1.382 69 residues pruned to eliminate duplicates Z: 35 26.284 2.099 0.779 0.465 0.853 0.471 CB 1.466 35 residues pruned to eliminate duplicates Z: 7 12.878 1.776 1.021 0.896 1.000 0.667 CA 1.049 7 residues pruned to eliminate duplicates Z: 28 17.414 2.052 0.725 0.379 0.778 0.481 CB 1.385 28 residues pruned to eliminate duplicates Z: 13 6.070 1.649 0.246 0.396 0.750 0.500 CB 1.269 13 residues pruned to eliminate duplicates Z: 29 10.425 1.669 0.337 0.472 0.821 0.500 CB 1.106 29 residues pruned to eliminate duplicates Z: 8 4.481 1.720 0.413 0.233 0.857 0.714 CB 1.109 8 residues pruned to eliminate duplicates Z: 58 29.220 2.052 0.774 0.366 0.895 0.561 CB 1.373 58 residues pruned to eliminate duplicates Z: 40 23.822 2.136 0.689 0.404 0.846 0.538 CB 1.382 40 residues pruned to eliminate duplicates Z: 7 9.207 2.213 0.963 0.397 0.667 0.500 CB 1.446 7 residues pruned to eliminate duplicates Z: 7 5.206 1.848 0.716 0.720 1.000 0.833 CB 0.549 Z: 11 14.026 1.948 0.746 0.607 0.900 0.700 CA 1.309 11 residues pruned to eliminate duplicates Z: 33 22.285 2.083 0.527 0.431 0.938 0.469 CB 1.418 33 residues pruned to eliminate duplicates Z: 7 4.514 1.673 0.731 0.416 0.833 0.833 CB 0.833 7 residues pruned to eliminate duplicates Z: 23 8.722 1.808 0.389 0.375 0.636 0.409 CB 1.329 23 residues pruned to eliminate duplicates Z: 13 11.880 1.710 0.641 0.573 1.000 0.583 CB 1.139 13 residues pruned to eliminate duplicates Z: 31 34.069 2.258 1.112 0.475 0.867 0.567 CB 1.544 31 residues pruned to eliminate duplicates Z: 6 10.196 1.486 1.167 0.801 1.000 0.600 N 1.088 6 residues pruned to eliminate duplicates Z: 13 11.856 2.079 0.695 0.419 0.833 0.500 CA 1.268 13 residues pruned to eliminate duplicates Z: 22 20.987 2.065 0.664 0.472 1.000 0.476 CB 1.371 22 residues pruned to eliminate duplicates Z: 35 18.349 1.793 0.880 0.446 0.912 0.529 CB 1.083 35 residues pruned to eliminate duplicates Z: 42 32.770 2.202 0.633 0.499 0.902 0.585 CA 1.578 60 residues pruned to eliminate duplicates Z: 6 2.216 1.643 0.481 0.432 0.600 0.400 CB 0.729 Z: 57 35.295 2.125 0.799 0.443 0.875 0.571 CB 1.495 57 residues pruned to eliminate duplicates Z: 41 26.321 2.146 0.940 0.455 0.800 0.575 CB 1.308 41 residues pruned to eliminate duplicates Z: 52 29.219 2.206 0.658 0.425 0.824 0.510 CB 1.469 52 residues pruned to eliminate duplicates Z: 46 33.285 2.140 0.792 0.502 0.867 0.667 CB 1.491 46 residues pruned to eliminate duplicates 7 1.453 1.343 -0.049 0.363 0.833 0.833 CB 0.646 ? Z: 8 16.085 1.907 0.980 0.893 1.000 0.286 CB 1.156 8 residues pruned to eliminate duplicates Z: 14 8.158 1.807 0.746 0.285 0.769 0.462 CB 1.188 14 residues pruned to eliminate duplicates Z: 8 8.729 1.716 0.667 0.863 1.000 0.857 CB 0.846 8 residues pruned to eliminate duplicates Z: 8 11.361 1.721 0.762 0.869 1.000 0.857 CB 1.034 8 residues pruned to eliminate duplicates Z: 9 2.855 1.620 0.547 0.251 0.750 0.375 CB 0.715 Z: 21 16.668 1.890 0.620 0.551 0.900 0.700 CB 1.287 21 residues pruned to eliminate duplicates Z: 15 9.551 1.752 0.568 0.357 0.857 0.643 CB 1.265 19 residues pruned to eliminate duplicates Z: 6 4.596 1.634 0.211 0.657 0.800 0.600 CA 1.122 Z: 21 9.901 1.666 0.359 0.423 0.850 0.600 CB 1.247 21 residues pruned to eliminate duplicates Z: 46 27.930 2.151 0.858 0.395 0.844 0.600 CB 1.378 46 residues pruned to eliminate duplicates Z: 8 13.660 1.924 0.748 0.857 1.000 0.571 CB 1.131 8 residues pruned to eliminate duplicates Z: 14 4.420 1.633 0.296 0.235 0.846 0.538 CB 0.932 Z: 20 11.359 1.855 0.703 0.345 0.895 0.421 CB 1.091 20 residues pruned to eliminate duplicates Z: 12 5.059 1.560 0.174 0.662 0.909 0.636 CB 0.788 Z: 8 3.179 1.787 -0.146 0.405 0.857 0.571 CB 1.016 Z: 6 4.570 1.467 0.492 0.804 1.000 1.000 CB 0.716 6 residues pruned to eliminate duplicates Z: 18 15.381 1.924 0.651 0.718 0.824 0.824 CB 1.171 18 residues pruned to eliminate duplicates Z: 26 10.204 1.813 0.392 0.279 0.840 0.560 CB 1.236 16 residues pruned to eliminate duplicates Z: 7 7.548 1.591 0.370 0.788 1.000 1.000 CB 1.097 7 residues pruned to eliminate duplicates Z: 33 22.830 1.988 0.683 0.583 0.906 0.562 CB 1.229 43 residues pruned to eliminate duplicates Z: 6 3.137 1.621 0.083 0.396 0.800 0.600 C 1.115 Z: 6 2.027 1.616 1.044 0.285 0.400 0.400 N 0.874 6 residues pruned to eliminate duplicates Z: 36 33.174 2.295 0.843 0.512 0.886 0.657 CB 1.479 36 residues pruned to eliminate duplicates Z: 10 3.917 1.446 0.516 0.533 0.889 0.778 CB 0.649 Z: 8 3.344 1.709 0.151 0.482 0.714 0.571 CB 0.916 8 residues pruned to eliminate duplicates Z: 11 6.663 1.618 0.626 0.412 0.700 0.500 N 1.255 Z: 6 5.340 1.506 0.405 0.495 1.000 0.600 CB 1.134 Z: 8 3.435 1.662 -0.189 0.333 1.000 0.286 CB 1.156 9 residues pruned to eliminate duplicates 6 1.563 1.109 0.859 0.301 0.600 0.600 CA 0.706 ? Z: 27 15.326 1.933 0.631 0.353 0.923 0.615 CB 1.211 27 residues pruned to eliminate duplicates Z: 13 5.410 1.730 0.371 0.114 0.833 0.417 N 1.287 13 residues pruned to eliminate duplicates Z: 7 5.238 1.701 0.720 0.795 0.833 0.667 CB 0.677 7 residues pruned to eliminate duplicates Z: 6 8.577 2.080 0.993 0.333 0.800 0.800 CB 1.388 6 residues pruned to eliminate duplicates Z: 19 14.209 1.887 0.407 0.705 0.889 0.667 CB 1.178 19 residues pruned to eliminate duplicates Z: 6 7.159 1.553 1.097 0.701 1.000 0.600 CB 0.819 Z: 15 5.398 1.534 0.476 0.254 0.857 0.429 CB 0.987 15 residues pruned to eliminate duplicates Z: 37 20.254 2.076 0.607 0.364 0.889 0.472 CB 1.317 37 residues pruned to eliminate duplicates Z: 32 33.687 2.230 1.076 0.513 0.935 0.581 CB 1.380 32 residues pruned to eliminate duplicates Z: 8 11.068 1.834 0.536 0.847 1.000 1.000 CB 1.102 8 residues pruned to eliminate duplicates Z: 7 4.769 1.563 0.474 0.626 0.833 0.833 CA 0.901 7 residues pruned to eliminate duplicates Z: 14 5.504 1.740 0.399 0.259 0.692 0.385 CB 1.194 14 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 11.682 1.890 0.901 0.546 1.000 0.600 CB 1.389 6 residues pruned to eliminate duplicates Z: 8 6.353 1.675 0.777 0.262 0.857 0.429 N 1.235 8 residues pruned to eliminate duplicates Z: 8 6.724 1.699 0.754 0.498 0.714 0.429 CA 1.197 8 residues pruned to eliminate duplicates Z: 11 8.072 1.701 0.453 0.522 0.900 0.600 CB 1.123 11 residues pruned to eliminate duplicates Z: 9 10.783 1.657 0.698 0.557 1.000 0.500 CB 1.283 9 residues pruned to eliminate duplicates Z: 6 4.484 1.878 -0.109 0.504 0.800 0.600 C 1.491 7 residues pruned to eliminate duplicates Z: 8 11.283 1.739 1.048 0.580 0.857 0.714 N 1.293 8 residues pruned to eliminate duplicates Z: 22 15.933 2.069 0.658 0.387 0.857 0.571 CB 1.333 22 residues pruned to eliminate duplicates Z: 23 16.586 2.003 0.684 0.413 0.909 0.500 CB 1.263 29 residues pruned to eliminate duplicates Z: 22 16.073 2.069 0.560 0.453 0.905 0.524 CB 1.260 22 residues pruned to eliminate duplicates Z: 23 13.086 1.987 0.500 0.384 0.818 0.545 CB 1.294 23 residues pruned to eliminate duplicates Z: 15 15.103 2.139 0.690 0.320 0.929 0.500 CB 1.467 15 residues pruned to eliminate duplicates Z: 23 15.925 2.027 0.767 0.408 0.818 0.636 CB 1.277 23 residues pruned to eliminate duplicates Z: 15 13.091 2.020 0.665 0.275 0.857 0.500 CB 1.565 15 residues pruned to eliminate duplicates Z: 22 15.591 2.063 0.647 0.437 0.857 0.619 CB 1.247 22 residues pruned to eliminate duplicates Z: 22 17.936 2.057 0.709 0.410 0.905 0.429 CB 1.353 22 residues pruned to eliminate duplicates Z: 6 4.032 1.436 0.849 0.304 0.800 0.400 N 1.056 6 residues pruned to eliminate duplicates Z: 21 11.054 1.916 0.512 0.293 0.850 0.450 CB 1.265 21 residues pruned to eliminate duplicates Z: 44 22.206 2.031 0.661 0.412 0.884 0.535 CB 1.245 44 residues pruned to eliminate duplicates Z: 41 21.521 2.101 0.542 0.403 0.850 0.500 CB 1.368 41 residues pruned to eliminate duplicates Z: 96 42.765 2.217 0.751 0.430 0.863 0.505 CB 1.408 96 residues pruned to eliminate duplicates Z: 16 17.310 2.058 0.633 0.496 0.867 0.733 CB 1.541 16 residues pruned to eliminate duplicates Z: 25 23.347 2.108 0.765 0.470 0.917 0.500 CB 1.441 25 residues pruned to eliminate duplicates Z: 46 30.643 2.152 0.951 0.376 0.844 0.467 CB 1.471 46 residues pruned to eliminate duplicates Z: 33 30.061 2.155 1.033 0.410 0.906 0.562 CB 1.470 33 residues pruned to eliminate duplicates Z: 20 18.245 2.036 0.753 0.492 0.895 0.526 CB 1.321 20 residues pruned to eliminate duplicates Z: 29 30.493 2.213 1.058 0.472 0.857 0.607 CB 1.518 29 residues pruned to eliminate duplicates Z: 25 25.372 2.149 0.927 0.512 0.875 0.583 CB 1.412 25 residues pruned to eliminate duplicates Z: 66 38.985 2.295 0.794 0.431 0.846 0.492 CB 1.490 66 residues pruned to eliminate duplicates Z: 27 34.355 2.304 1.097 0.423 0.923 0.538 CB 1.636 27 residues pruned to eliminate duplicates Z: 79 44.933 2.287 0.888 0.435 0.872 0.551 CB 1.446 79 residues pruned to eliminate duplicates Z: 15 15.341 2.092 0.753 0.379 0.929 0.571 CB 1.370 15 residues pruned to eliminate duplicates Z: 56 32.122 2.287 0.715 0.396 0.873 0.436 CB 1.413 56 residues pruned to eliminate duplicates Z: 70 36.124 2.127 0.783 0.470 0.884 0.464 CB 1.337 70 residues pruned to eliminate duplicates Z: 37 30.466 2.199 0.951 0.364 0.861 0.611 CB 1.590 37 residues pruned to eliminate duplicates Z: 64 42.628 2.242 0.846 0.435 0.921 0.524 CB 1.507 64 residues pruned to eliminate duplicates Z: 33 28.833 2.084 1.113 0.484 0.844 0.594 CB 1.395 33 residues pruned to eliminate duplicates Z: 26 26.357 2.081 0.988 0.536 0.920 0.640 CB 1.336 26 residues pruned to eliminate duplicates Z: 27 22.645 2.019 0.941 0.491 0.846 0.500 CB 1.351 27 residues pruned to eliminate duplicates Z: 89 53.306 2.262 0.979 0.468 0.909 0.614 CB 1.443 89 residues pruned to eliminate duplicates Z: 63 32.260 2.252 0.834 0.373 0.823 0.403 CB 1.382 63 residues pruned to eliminate duplicates Z: 82 49.865 2.304 0.942 0.469 0.852 0.593 CB 1.501 82 residues pruned to eliminate duplicates Z: 60 40.588 2.298 0.808 0.489 0.847 0.559 CB 1.518 60 residues pruned to eliminate duplicates Z: 9 18.618 1.981 1.154 0.538 1.000 0.750 CA 1.485 9 residues pruned to eliminate duplicates Z: 18 19.506 2.252 1.078 0.380 0.824 0.529 CB 1.395 18 residues pruned to eliminate duplicates Z: 27 21.074 2.067 0.736 0.416 0.808 0.538 CB 1.556 27 residues pruned to eliminate duplicates Z: 14 8.971 1.964 0.653 0.247 0.769 0.385 C 1.333 14 residues pruned to eliminate duplicates Z: 45 33.918 2.300 0.891 0.445 0.818 0.500 CB 1.521 45 residues pruned to eliminate duplicates Z: 61 43.892 2.288 0.888 0.486 0.900 0.550 CB 1.478 61 residues pruned to eliminate duplicates Z: 61 43.102 2.261 0.894 0.465 0.900 0.583 CB 1.496 61 residues pruned to eliminate duplicates Z: 47 23.565 2.142 0.650 0.390 0.804 0.391 CB 1.373 47 residues pruned to eliminate duplicates Z: 61 43.680 2.276 0.895 0.486 0.933 0.550 CB 1.422 61 residues pruned to eliminate duplicates Z: 68 46.813 2.324 0.962 0.440 0.896 0.493 CB 1.490 68 residues pruned to eliminate duplicates Z: 72 37.814 2.248 0.691 0.444 0.873 0.535 CB 1.433 72 residues pruned to eliminate duplicates Z: 61 37.475 2.284 0.794 0.423 0.900 0.433 CB 1.422 61 residues pruned to eliminate duplicates Z: 54 32.482 2.273 0.751 0.433 0.887 0.491 CB 1.355 54 residues pruned to eliminate duplicates Z: 51 38.840 2.313 0.948 0.468 0.840 0.520 CB 1.500 51 residues pruned to eliminate duplicates Z: 71 42.587 2.278 0.828 0.460 0.886 0.557 CB 1.437 71 residues pruned to eliminate duplicates Z: 61 41.066 2.276 0.975 0.434 0.850 0.483 CB 1.486 61 residues pruned to eliminate duplicates Z: 29 20.586 2.234 0.867 0.361 0.750 0.536 CB 1.445 29 residues pruned to eliminate duplicates Z: 41 31.847 2.316 0.871 0.418 0.825 0.500 CB 1.534 41 residues pruned to eliminate duplicates Z: 48 32.189 2.261 0.763 0.407 0.872 0.404 CB 1.488 48 residues pruned to eliminate duplicates Z: 17 16.996 2.122 0.910 0.369 0.875 0.500 CB 1.379 17 residues pruned to eliminate duplicates Z: 34 30.839 2.305 0.917 0.427 0.848 0.485 CB 1.546 34 residues pruned to eliminate duplicates Z: 59 39.362 2.301 0.925 0.480 0.810 0.621 CB 1.469 59 residues pruned to eliminate duplicates Z: 49 37.904 2.267 0.765 0.474 0.896 0.583 CB 1.566 49 residues pruned to eliminate duplicates Z: 39 34.327 2.238 0.883 0.431 0.895 0.526 CB 1.587 39 residues pruned to eliminate duplicates Z: 59 42.793 2.272 0.887 0.486 0.879 0.569 CB 1.511 59 residues pruned to eliminate duplicates Z: 59 47.030 2.314 1.017 0.484 0.879 0.586 CB 1.530 59 residues pruned to eliminate duplicates Z: 54 36.774 2.247 0.833 0.446 0.868 0.509 CB 1.495 54 residues pruned to eliminate duplicates Z: 22 17.885 2.256 1.056 0.298 0.714 0.476 CB 1.477 22 residues pruned to eliminate duplicates Z: 14 17.047 2.198 1.081 0.404 0.769 0.538 CB 1.487 14 residues pruned to eliminate duplicates Z: 30 28.865 2.275 1.002 0.434 0.828 0.621 CB 1.523 30 residues pruned to eliminate duplicates Z: 60 42.588 2.306 0.953 0.439 0.881 0.542 CB 1.487 60 residues pruned to eliminate duplicates Z: 39 32.166 2.258 0.803 0.458 0.895 0.579 CB 1.496 39 residues pruned to eliminate duplicates Z: 11 23.612 2.468 1.118 0.493 0.900 0.500 CB 1.599 11 residues pruned to eliminate duplicates Z: 28 26.826 2.165 0.969 0.506 0.889 0.481 CB 1.354 28 residues pruned to eliminate duplicates Z: 53 35.317 2.248 0.885 0.465 0.846 0.538 CB 1.416 53 residues pruned to eliminate duplicates Z: 53 42.638 2.251 0.998 0.479 0.904 0.481 CB 1.486 53 residues pruned to eliminate duplicates Z: 44 34.171 2.224 0.869 0.480 0.860 0.558 CB 1.486 44 residues pruned to eliminate duplicates Z: 52 36.921 2.280 0.891 0.458 0.863 0.529 CB 1.451 52 residues pruned to eliminate duplicates Z: 35 36.733 2.301 0.932 0.538 0.882 0.618 CB 1.547 35 residues pruned to eliminate duplicates Z: 53 38.011 2.255 0.888 0.475 0.846 0.538 CB 1.500 53 residues pruned to eliminate duplicates Z: 60 38.503 2.255 1.024 0.449 0.831 0.559 CB 1.394 60 residues pruned to eliminate duplicates Z: 27 26.531 2.212 0.728 0.488 0.923 0.538 CB 1.493 27 residues pruned to eliminate duplicates Z: 28 23.537 2.199 0.599 0.487 0.926 0.556 CB 1.409 28 residues pruned to eliminate duplicates Z: 21 17.960 2.082 0.729 0.353 0.850 0.450 CB 1.538 21 residues pruned to eliminate duplicates Z: 28 25.147 2.186 0.804 0.503 0.852 0.481 CB 1.436 28 residues pruned to eliminate duplicates Z: 62 44.220 2.277 0.966 0.488 0.852 0.574 CB 1.502 62 residues pruned to eliminate duplicates Z: 49 38.137 2.242 0.869 0.483 0.917 0.583 CB 1.458 49 residues pruned to eliminate duplicates Z: 24 27.506 2.200 0.894 0.527 0.913 0.435 CB 1.468 24 residues pruned to eliminate duplicates Z: 28 24.970 2.224 0.823 0.444 0.852 0.444 CB 1.474 26 residues pruned to eliminate duplicates Z: 9 12.604 1.850 0.793 0.520 1.000 0.500 CA 1.317 9 residues pruned to eliminate duplicates Z: 37 40.911 2.284 1.106 0.478 0.917 0.417 CB 1.581 37 residues pruned to eliminate duplicates Z: 53 32.752 2.188 0.932 0.414 0.846 0.538 CB 1.389 53 residues pruned to eliminate duplicates Z: 36 38.694 2.284 1.058 0.511 0.914 0.543 CB 1.505 36 residues pruned to eliminate duplicates Z: 82 45.580 2.250 0.951 0.449 0.877 0.568 CB 1.387 82 residues pruned to eliminate duplicates Z: 74 43.604 2.185 0.962 0.441 0.877 0.493 CB 1.443 74 residues pruned to eliminate duplicates Z: 36 20.930 2.004 0.602 0.504 0.857 0.600 CB 1.281 36 residues pruned to eliminate duplicates Z: 16 12.860 1.851 0.563 0.683 0.933 0.733 CB 1.039 Z: 6 6.166 1.570 0.644 0.474 1.000 0.800 CA 1.097 6 residues pruned to eliminate duplicates Z: 18 13.245 1.918 0.554 0.652 0.882 0.529 CB 1.060 17 residues pruned to eliminate duplicates Z: 10 7.429 1.800 0.362 0.786 0.889 0.667 CB 0.884 10 residues pruned to eliminate duplicates Z: 17 15.547 1.989 0.880 0.619 0.812 0.562 CB 1.143 16 residues pruned to eliminate duplicates Z: 9 11.371 1.914 0.494 0.868 1.000 0.625 CB 1.028 9 residues pruned to eliminate duplicates Z: 13 10.959 1.766 0.657 0.754 1.000 0.667 CB 0.862 13 residues pruned to eliminate duplicates Z: 19 13.117 1.844 0.527 0.749 0.889 0.722 CB 0.989 19 residues pruned to eliminate duplicates Z: 9 11.257 1.805 0.670 0.869 1.000 0.750 CB 0.964 9 residues pruned to eliminate duplicates Z: 13 8.741 1.833 0.612 0.604 0.833 0.250 CB 0.928 13 residues pruned to eliminate duplicates Z: 11 13.355 1.918 0.713 0.801 0.900 0.400 CB 1.098 11 residues pruned to eliminate duplicates Z: 7 7.648 1.820 0.422 0.562 1.000 0.833 CA 1.136 7 residues pruned to eliminate duplicates Z: 56 33.938 2.139 0.675 0.435 0.909 0.564 CB 1.504 56 residues pruned to eliminate duplicates Z: 75 30.654 2.004 0.659 0.421 0.865 0.541 CB 1.345 75 residues pruned to eliminate duplicates Z: 39 27.105 2.129 0.609 0.422 0.868 0.474 CA 1.602 39 residues pruned to eliminate duplicates Z: 37 30.619 2.146 0.669 0.442 0.944 0.556 CB 1.601 37 residues pruned to eliminate duplicates Z: 21 20.890 2.061 0.751 0.453 0.900 0.550 CB 1.509 21 residues pruned to eliminate duplicates Z: 29 25.635 2.139 0.802 0.389 0.964 0.464 CA 1.467 29 residues pruned to eliminate duplicates Z: 44 31.244 2.101 0.771 0.426 0.907 0.535 CB 1.525 44 residues pruned to eliminate duplicates Z: 37 34.283 2.179 0.812 0.465 0.917 0.583 CA 1.636 37 residues pruned to eliminate duplicates Z: 38 21.895 1.917 0.676 0.306 0.919 0.595 CB 1.513 38 residues pruned to eliminate duplicates Z: 29 23.053 2.126 0.595 0.467 0.893 0.786 CA 1.488 29 residues pruned to eliminate duplicates Z: 43 28.335 2.027 0.713 0.473 0.881 0.595 CB 1.468 43 residues pruned to eliminate duplicates Z: 44 30.072 2.079 0.701 0.421 0.907 0.558 CB 1.553 44 residues pruned to eliminate duplicates Z: 57 29.752 2.090 0.672 0.409 0.875 0.518 CB 1.430 57 residues pruned to eliminate duplicates Z: 66 32.353 2.025 0.730 0.461 0.877 0.615 CB 1.360 66 residues pruned to eliminate duplicates Z: 34 21.806 2.075 0.605 0.340 0.909 0.606 CB 1.493 34 residues pruned to eliminate duplicates Z: 57 32.895 2.099 0.692 0.416 0.929 0.589 CB 1.455 56 residues pruned to eliminate duplicates Z: 7 4.528 1.564 0.477 0.432 1.000 0.167 CA 0.859 7 residues pruned to eliminate duplicates Z: 35 30.045 2.161 0.633 0.450 0.941 0.618 CA 1.632 35 residues pruned to eliminate duplicates Z: 8 10.495 1.826 0.672 0.514 1.000 0.429 CB 1.281 8 residues pruned to eliminate duplicates Z: 25 25.041 2.221 0.682 0.346 0.958 0.667 CA 1.687 25 residues pruned to eliminate duplicates Z: 20 23.419 2.208 0.675 0.499 0.895 0.632 CB 1.626 20 residues pruned to eliminate duplicates Z: 14 21.846 2.208 0.658 0.499 1.000 0.538 CA 1.656 14 residues pruned to eliminate duplicates Z: 12 16.876 2.095 1.013 0.418 0.909 0.545 CA 1.445 12 residues pruned to eliminate duplicates Z: 38 24.076 2.093 0.640 0.414 0.838 0.595 CB 1.506 38 residues pruned to eliminate duplicates Z: 36 31.224 2.165 0.675 0.448 0.943 0.629 CB 1.628 36 residues pruned to eliminate duplicates Z: 37 34.681 2.157 0.768 0.469 0.972 0.694 CA 1.609 37 residues pruned to eliminate duplicates Z: 36 34.528 2.169 0.766 0.445 0.971 0.686 CA 1.659 37 residues pruned to eliminate duplicates Z: 7 3.337 1.511 0.320 0.453 0.833 0.667 CA 0.860 7 residues pruned to eliminate duplicates Z: 44 26.613 2.087 0.633 0.406 0.860 0.558 CB 1.528 44 residues pruned to eliminate duplicates Z: 59 32.943 2.084 0.759 0.384 0.897 0.517 CB 1.488 59 residues pruned to eliminate duplicates Z: 44 31.208 2.113 0.736 0.439 0.884 0.651 CB 1.563 44 residues pruned to eliminate duplicates Z: 22 19.814 2.109 0.726 0.471 0.857 0.524 CB 1.427 22 residues pruned to eliminate duplicates Z: 56 34.379 2.125 0.690 0.447 0.927 0.582 CB 1.471 56 residues pruned to eliminate duplicates Z: 58 34.118 2.077 0.846 0.433 0.895 0.632 CB 1.412 58 residues pruned to eliminate duplicates Z: 35 20.474 1.948 0.769 0.452 0.882 0.559 CB 1.212 35 residues pruned to eliminate duplicates Z: 50 27.503 2.091 0.665 0.365 0.878 0.592 CB 1.487 50 residues pruned to eliminate duplicates Z: 52 34.963 2.121 0.860 0.443 0.882 0.647 CB 1.491 52 residues pruned to eliminate duplicates Z: 55 33.649 2.083 0.728 0.425 0.944 0.574 CB 1.456 55 residues pruned to eliminate duplicates Z: 47 28.544 1.992 0.779 0.467 0.913 0.587 CB 1.345 47 residues pruned to eliminate duplicates Z: 71 32.109 1.979 0.720 0.441 0.886 0.600 CB 1.353 71 residues pruned to eliminate duplicates Z: 20 17.382 2.050 0.957 0.418 0.947 0.526 CB 1.143 20 residues pruned to eliminate duplicates Z: 20 18.378 1.992 0.991 0.453 1.000 0.526 CB 1.116 20 residues pruned to eliminate duplicates Z: 18 15.230 1.938 0.755 0.456 0.941 0.412 CB 1.207 18 residues pruned to eliminate duplicates Z: 31 29.200 2.168 0.719 0.522 0.933 0.600 CB 1.499 31 residues pruned to eliminate duplicates Z: 33 28.718 2.067 0.732 0.535 0.906 0.562 CB 1.512 33 residues pruned to eliminate duplicates Z: 34 23.570 2.067 0.639 0.492 0.818 0.515 CB 1.492 34 residues pruned to eliminate duplicates Z: 70 35.115 2.120 0.717 0.441 0.826 0.507 CB 1.495 70 residues pruned to eliminate duplicates Z: 18 20.649 2.187 0.531 0.562 0.882 0.588 CB 1.597 18 residues pruned to eliminate duplicates Z: 21 16.676 2.061 0.408 0.492 0.900 0.500 CA 1.438 21 residues pruned to eliminate duplicates Z: 21 15.929 2.064 0.508 0.534 0.850 0.500 CB 1.303 21 residues pruned to eliminate duplicates Z: 33 23.413 2.104 0.641 0.463 0.812 0.406 CB 1.532 33 residues pruned to eliminate duplicates Z: 21 16.130 2.034 0.531 0.491 0.850 0.400 CB 1.374 21 residues pruned to eliminate duplicates Z: 18 24.600 2.216 0.542 0.594 1.000 0.412 CA 1.596 18 residues pruned to eliminate duplicates Z: 11 10.250 1.908 0.660 0.412 0.900 0.400 CB 1.247 11 residues pruned to eliminate duplicates Z: 18 14.261 2.119 0.443 0.561 0.706 0.471 CB 1.510 18 residues pruned to eliminate duplicates Z: 19 23.202 2.099 0.639 0.612 0.944 0.444 CA 1.513 19 residues pruned to eliminate duplicates Z: 16 15.728 2.050 0.656 0.518 0.867 0.267 CA 1.356 16 residues pruned to eliminate duplicates Z: 13 14.560 1.990 0.754 0.502 0.917 0.333 CB 1.311 13 residues pruned to eliminate duplicates Z: 26 18.586 2.008 0.467 0.486 0.880 0.480 CB 1.454 26 residues pruned to eliminate duplicates Z: 39 26.842 2.071 0.737 0.476 0.921 0.526 CB 1.346 33 residues pruned to eliminate duplicates Z: 9 3.289 1.299 0.296 0.461 0.875 0.375 N 0.822 9 residues pruned to eliminate duplicates Z: 9 5.985 1.758 0.240 0.629 0.875 0.125 CB 0.982 6 residues pruned to eliminate duplicates Z: 8 6.706 1.741 0.313 0.758 0.857 0.429 CB 1.029 10 residues pruned to eliminate duplicates Z: 7 7.175 1.606 0.665 0.882 1.000 0.167 CB 0.793 7 residues pruned to eliminate duplicates Z: 8 6.520 1.908 0.598 0.753 0.857 0.429 CB 0.752 8 residues pruned to eliminate duplicates Z: 11 7.032 1.748 0.293 0.740 0.900 0.400 CB 0.881 10 residues pruned to eliminate duplicates Z: 7 7.267 1.894 0.543 0.847 0.833 0.500 CB 0.905 7 residues pruned to eliminate duplicates Z: 9 8.353 1.865 0.634 0.744 0.875 0.500 CB 0.891 11 residues pruned to eliminate duplicates Z: 6 4.297 1.485 0.467 0.610 0.800 0.200 CA 0.993 6 residues pruned to eliminate duplicates Z: 13 12.888 1.867 0.797 0.572 0.917 0.583 CB 1.128 13 residues pruned to eliminate duplicates Z: 6 9.465 1.942 0.804 0.411 1.000 0.600 CA 1.327 6 residues pruned to eliminate duplicates Z: 10 10.188 1.844 0.724 0.470 0.889 0.556 CB 1.239 10 residues pruned to eliminate duplicates Z: 17 9.760 1.889 0.503 0.436 0.812 0.438 CB 1.130 17 residues pruned to eliminate duplicates Z: 37 20.514 1.921 0.709 0.399 0.889 0.583 CB 1.303 37 residues pruned to eliminate duplicates Z: 10 8.137 2.049 0.454 0.274 0.889 0.222 CA 1.324 10 residues pruned to eliminate duplicates Z: 34 16.613 1.990 0.603 0.333 0.879 0.455 CB 1.239 34 residues pruned to eliminate duplicates Z: 34 18.817 2.004 0.654 0.349 0.879 0.545 CB 1.325 34 residues pruned to eliminate duplicates Z: 25 9.986 1.969 0.498 0.322 0.708 0.458 CB 1.187 25 residues pruned to eliminate duplicates Z: 13 10.966 1.930 0.763 0.395 0.833 0.500 CB 1.247 13 residues pruned to eliminate duplicates Z: 23 20.998 2.069 0.778 0.398 0.909 0.545 CB 1.491 23 residues pruned to eliminate duplicates Z: 23 18.528 2.086 0.583 0.422 0.818 0.545 CB 1.586 23 residues pruned to eliminate duplicates Z: 26 18.419 1.923 0.735 0.396 0.880 0.520 CB 1.401 26 residues pruned to eliminate duplicates Z: 28 16.496 1.953 0.662 0.347 0.889 0.593 CB 1.299 28 residues pruned to eliminate duplicates Z: 26 16.926 1.958 0.680 0.388 0.800 0.520 CB 1.448 26 residues pruned to eliminate duplicates Z: 25 18.183 2.004 0.670 0.421 0.833 0.542 CB 1.446 25 residues pruned to eliminate duplicates Z: 29 15.109 1.885 0.622 0.333 0.857 0.536 CB 1.308 29 residues pruned to eliminate duplicates Z: 22 19.038 2.076 0.699 0.439 0.905 0.381 CB 1.386 22 residues pruned to eliminate duplicates Z: 27 17.381 1.959 0.693 0.408 0.846 0.500 CB 1.338 27 residues pruned to eliminate duplicates Z: 21 19.182 2.096 0.687 0.459 0.850 0.600 CB 1.488 21 residues pruned to eliminate duplicates Z: 24 16.276 2.030 0.578 0.332 0.870 0.391 CB 1.465 24 residues pruned to eliminate duplicates Z: 15 12.205 2.068 0.637 0.269 0.786 0.429 CB 1.594 15 residues pruned to eliminate duplicates Z: 13 13.726 2.028 0.608 0.276 1.000 0.500 CB 1.565 13 residues pruned to eliminate duplicates Z: 25 19.236 2.028 0.700 0.423 0.875 0.625 CB 1.410 25 residues pruned to eliminate duplicates Z: 15 9.812 2.049 0.597 0.240 0.714 0.500 CB 1.516 15 residues pruned to eliminate duplicates Z: 26 14.679 1.976 0.547 0.334 0.880 0.520 CB 1.309 26 residues pruned to eliminate duplicates Z: 24 13.304 1.946 0.625 0.381 0.870 0.739 CB 1.145 24 residues pruned to eliminate duplicates Z: 15 8.759 1.867 0.399 0.292 0.929 0.643 CB 1.219 15 residues pruned to eliminate duplicates Z: 22 17.310 2.047 0.651 0.456 0.810 0.571 CB 1.443 22 residues pruned to eliminate duplicates Z: 22 19.187 2.106 0.624 0.433 0.905 0.571 CB 1.450 22 residues pruned to eliminate duplicates Z: 34 14.779 1.976 0.485 0.364 0.848 0.424 CB 1.196 34 residues pruned to eliminate duplicates Z: 34 16.978 2.009 0.492 0.412 0.788 0.545 CB 1.371 34 residues pruned to eliminate duplicates Z: 19 12.379 1.864 0.765 0.410 0.722 0.333 CB 1.350 19 residues pruned to eliminate duplicates Z: 32 22.811 2.211 0.754 0.414 0.839 0.387 CB 1.378 32 residues pruned to eliminate duplicates Z: 35 24.061 2.131 0.764 0.403 0.824 0.441 CB 1.476 35 residues pruned to eliminate duplicates Z: 15 15.816 1.935 0.915 0.523 0.857 0.643 CB 1.300 15 residues pruned to eliminate duplicates Z: 25 17.169 2.065 0.640 0.476 0.750 0.417 CB 1.414 25 residues pruned to eliminate duplicates Z: 25 25.723 2.235 0.923 0.491 0.833 0.625 CB 1.480 25 residues pruned to eliminate duplicates Z: 24 28.576 2.214 0.848 0.526 0.957 0.522 CB 1.484 24 residues pruned to eliminate duplicates Z: 14 21.956 2.068 1.044 0.585 0.923 0.692 CB 1.439 14 residues pruned to eliminate duplicates Z: 14 17.962 2.085 0.781 0.568 0.923 0.615 CB 1.360 14 residues pruned to eliminate duplicates Z: 54 36.744 2.214 0.740 0.459 0.906 0.547 CB 1.508 54 residues pruned to eliminate duplicates Z: 26 24.748 2.124 0.956 0.453 0.920 0.480 CB 1.360 26 residues pruned to eliminate duplicates Z: 39 30.593 2.135 0.772 0.419 0.947 0.553 CB 1.508 39 residues pruned to eliminate duplicates Z: 38 33.485 2.266 0.897 0.474 0.892 0.541 CB 1.474 38 residues pruned to eliminate duplicates Z: 34 33.009 2.219 0.947 0.426 0.909 0.485 CB 1.580 34 residues pruned to eliminate duplicates Z: 25 26.808 2.225 0.857 0.478 0.917 0.542 CB 1.477 25 residues pruned to eliminate duplicates Z: 13 13.433 2.141 0.850 0.381 0.833 0.500 CB 1.334 13 residues pruned to eliminate duplicates Z: 21 21.287 2.229 1.050 0.383 0.800 0.550 CB 1.475 21 residues pruned to eliminate duplicates Z: 35 30.524 2.185 0.918 0.430 0.912 0.471 CB 1.473 35 residues pruned to eliminate duplicates Z: 13 15.262 2.150 0.955 0.415 0.917 0.667 CB 1.249 13 residues pruned to eliminate duplicates Z: 9 14.707 2.195 0.691 0.426 1.000 0.500 CB 1.513 9 residues pruned to eliminate duplicates Z: 24 25.698 2.141 1.060 0.494 0.870 0.652 CB 1.405 24 residues pruned to eliminate duplicates Z: 75 33.708 2.199 0.681 0.373 0.878 0.486 CB 1.382 75 residues pruned to eliminate duplicates Z: 20 15.365 2.203 0.640 0.304 0.895 0.526 CB 1.357 20 residues pruned to eliminate duplicates Z: 32 28.082 2.257 0.858 0.452 0.839 0.548 CB 1.506 32 residues pruned to eliminate duplicates Z: 20 21.045 2.301 0.827 0.369 0.895 0.368 CB 1.478 20 residues pruned to eliminate duplicates Z: 12 12.735 2.027 0.900 0.240 0.909 0.364 CA 1.482 12 residues pruned to eliminate duplicates Z: 68 40.863 2.247 0.740 0.447 0.881 0.552 CB 1.530 68 residues pruned to eliminate duplicates Z: 22 15.545 2.031 0.833 0.429 0.810 0.429 CB 1.211 22 residues pruned to eliminate duplicates Z: 11 14.108 2.103 1.054 0.397 0.900 0.600 CB 1.279 11 residues pruned to eliminate duplicates Z: 12 11.694 2.040 0.812 0.307 0.909 0.636 CB 1.300 12 residues pruned to eliminate duplicates Z: 45 31.452 2.217 0.701 0.462 0.886 0.523 CB 1.474 45 residues pruned to eliminate duplicates Z: 26 19.214 2.278 0.760 0.373 0.760 0.480 CB 1.443 26 residues pruned to eliminate duplicates Z: 30 19.289 2.201 0.886 0.354 0.759 0.448 CB 1.332 30 residues pruned to eliminate duplicates Z: 7 16.050 2.120 0.919 0.727 1.000 0.833 CB 1.312 7 residues pruned to eliminate duplicates Z: 61 43.083 2.247 0.830 0.485 0.917 0.600 CB 1.499 61 residues pruned to eliminate duplicates Z: 51 36.479 2.276 0.789 0.457 0.860 0.540 CB 1.539 51 residues pruned to eliminate duplicates Z: 44 37.492 2.304 0.782 0.468 0.907 0.558 CB 1.586 44 residues pruned to eliminate duplicates Z: 65 37.930 2.305 0.757 0.420 0.828 0.500 CB 1.536 65 residues pruned to eliminate duplicates Z: 27 22.079 2.064 0.904 0.389 0.885 0.538 CB 1.401 27 residues pruned to eliminate duplicates Z: 48 36.249 2.309 0.869 0.498 0.809 0.447 CB 1.517 48 residues pruned to eliminate duplicates Z: 70 31.572 2.191 0.730 0.372 0.841 0.493 CB 1.368 65 residues pruned to eliminate duplicates Z: 6 3.077 1.696 0.655 0.332 0.800 0.600 CA 0.737 6 residues pruned to eliminate duplicates Z: 41 29.986 2.286 0.710 0.407 0.850 0.525 CB 1.573 41 residues pruned to eliminate duplicates Z: 41 36.030 2.305 0.815 0.437 0.925 0.550 CB 1.571 41 residues pruned to eliminate duplicates Z: 33 32.302 2.373 0.689 0.456 0.938 0.406 CB 1.590 33 residues pruned to eliminate duplicates Z: 44 31.712 2.285 0.622 0.436 0.860 0.512 CB 1.621 44 residues pruned to eliminate duplicates Z: 49 32.618 2.235 0.653 0.444 0.875 0.542 CB 1.543 49 residues pruned to eliminate duplicates Z: 63 33.935 2.204 0.822 0.430 0.855 0.565 CB 1.351 63 residues pruned to eliminate duplicates Z: 50 27.652 2.088 0.654 0.446 0.898 0.449 CB 1.346 50 residues pruned to eliminate duplicates Z: 44 27.485 2.255 0.676 0.451 0.884 0.558 CB 1.320 44 residues pruned to eliminate duplicates Z: 44 38.413 2.245 0.764 0.467 0.953 0.605 CB 1.605 44 residues pruned to eliminate duplicates Z: 33 26.417 2.134 0.753 0.522 0.875 0.594 CB 1.396 33 residues pruned to eliminate duplicates Z: 62 34.635 2.144 0.774 0.446 0.836 0.475 CB 1.474 62 residues pruned to eliminate duplicates Z: 52 30.576 2.159 0.691 0.527 0.824 0.471 CB 1.387 52 residues pruned to eliminate duplicates Z: 62 36.571 2.258 0.790 0.433 0.836 0.541 CB 1.485 62 residues pruned to eliminate duplicates Z: 34 30.647 2.283 0.909 0.515 0.818 0.576 CB 1.473 34 residues pruned to eliminate duplicates Z: 16 24.387 2.389 1.014 0.549 0.800 0.467 CB 1.560 16 residues pruned to eliminate duplicates Z: 31 33.323 2.392 0.844 0.487 0.800 0.600 CB 1.747 31 residues pruned to eliminate duplicates Z: 63 41.738 2.276 0.793 0.453 0.887 0.516 CB 1.536 63 residues pruned to eliminate duplicates Z: 64 35.339 2.182 0.661 0.455 0.889 0.460 CB 1.447 64 residues pruned to eliminate duplicates Z: 70 36.804 2.264 0.753 0.420 0.855 0.493 CB 1.418 70 residues pruned to eliminate duplicates Z: 43 34.185 2.342 0.839 0.477 0.857 0.571 CB 1.462 43 residues pruned to eliminate duplicates Z: 35 27.546 2.226 1.053 0.446 0.824 0.471 CB 1.327 35 residues pruned to eliminate duplicates Z: 35 33.572 2.251 1.009 0.522 0.882 0.529 CB 1.413 35 residues pruned to eliminate duplicates Z: 42 32.071 2.279 0.835 0.494 0.878 0.537 CB 1.372 42 residues pruned to eliminate duplicates Z: 26 30.877 2.292 0.904 0.502 0.920 0.480 CB 1.536 26 residues pruned to eliminate duplicates Z: 37 30.499 2.208 0.946 0.480 0.833 0.556 CB 1.448 37 residues pruned to eliminate duplicates Z: 48 30.275 2.205 0.719 0.472 0.894 0.468 CB 1.342 48 residues pruned to eliminate duplicates Z: 14 15.765 2.124 0.659 0.457 1.000 0.538 CA 1.297 14 residues pruned to eliminate duplicates Z: 46 23.070 2.141 0.597 0.442 0.867 0.489 CB 1.231 46 residues pruned to eliminate duplicates Z: 61 32.821 2.165 0.707 0.453 0.867 0.567 CB 1.388 61 residues pruned to eliminate duplicates Z: 45 39.648 2.297 0.851 0.550 0.955 0.636 CB 1.403 45 residues pruned to eliminate duplicates Z: 36 37.608 2.221 0.936 0.534 0.943 0.514 CB 1.516 36 residues pruned to eliminate duplicates Z: 22 17.127 2.062 0.777 0.385 0.905 0.476 CB 1.274 22 residues pruned to eliminate duplicates Z: 39 30.365 2.228 0.888 0.495 0.868 0.526 CB 1.355 39 residues pruned to eliminate duplicates Z: 27 17.629 2.101 0.530 0.467 0.846 0.500 CB 1.315 27 residues pruned to eliminate duplicates Z: 35 38.224 2.261 0.936 0.515 0.971 0.559 CB 1.519 35 residues pruned to eliminate duplicates Z: 32 15.892 2.056 0.641 0.409 0.806 0.387 CB 1.154 32 residues pruned to eliminate duplicates Z: 16 20.732 2.111 0.866 0.475 0.933 0.333 CB 1.493 16 residues pruned to eliminate duplicates Z: 29 16.871 2.079 0.572 0.438 0.857 0.464 CB 1.213 29 residues pruned to eliminate duplicates Z: 59 36.199 2.227 0.721 0.480 0.879 0.552 CB 1.439 59 residues pruned to eliminate duplicates Z: 29 19.950 2.054 0.661 0.423 0.821 0.464 CB 1.458 29 residues pruned to eliminate duplicates Z: 17 7.882 1.832 0.212 0.508 0.875 0.375 CB 1.007 Z: 9 13.131 1.776 0.904 0.856 1.000 0.875 CB 1.012 17 residues pruned to eliminate duplicates Z: 8 14.572 1.807 0.854 0.889 1.000 0.714 CB 1.184 8 residues pruned to eliminate duplicates Z: 9 10.047 1.750 0.850 0.812 0.875 0.625 CB 0.955 9 residues pruned to eliminate duplicates Z: 10 10.784 1.687 1.004 0.791 0.889 0.667 CB 0.926 10 residues pruned to eliminate duplicates Z: 13 11.348 1.690 0.753 0.573 1.000 0.500 CB 1.031 9 residues pruned to eliminate duplicates Z: 9 12.257 1.660 1.208 0.857 0.875 0.625 CB 0.996 9 residues pruned to eliminate duplicates Z: 7 13.198 1.871 1.321 0.738 0.833 0.833 CB 1.203 7 residues pruned to eliminate duplicates 405 residues left after pruning, divided into chains as follows: A: 8 B: 43 C: 12 D: 27 E: 100 F: 16 G: 72 H: 8 I: 108 J: 11 CC for partial structure against native data = 37.09 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.408, Connect. = 0.678 for dens.mod. cycle 1 = 0.300, Contrast = 0.469, Connect. = 0.708 for dens.mod. cycle 2 = 0.300, Contrast = 0.557, Connect. = 0.744 for dens.mod. cycle 3 = 0.300, Contrast = 0.564, Connect. = 0.747 for dens.mod. cycle 4 = 0.300, Contrast = 0.572, Connect. = 0.750 for dens.mod. cycle 5 = 0.300, Contrast = 0.575, Connect. = 0.752 for dens.mod. cycle 6 = 0.300, Contrast = 0.579, Connect. = 0.754 for dens.mod. cycle 7 = 0.300, Contrast = 0.579, Connect. = 0.755 for dens.mod. cycle 8 = 0.300, Contrast = 0.580, Connect. = 0.756 for dens.mod. cycle 9 = 0.300, Contrast = 0.580, Connect. = 0.757 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3019 peaks > 0.5 sigma used to seed fragment search Space for about 617 unique residues taking solvent into account 573 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 16.819 2.229 0.424 0.528 0.786 0.643 CA 1.753 B: 33 23.850 2.221 0.722 0.393 0.812 0.344 CB 1.519 C: 36 29.852 2.159 0.703 0.479 0.857 0.571 CB 1.636 12 residues pruned to eliminate duplicates D: 29 26.675 2.209 0.924 0.396 0.857 0.536 CB 1.545 16 residues pruned to eliminate duplicates E: 34 17.925 1.953 0.676 0.404 0.788 0.455 CB 1.338 F: 77 44.556 2.246 0.856 0.454 0.842 0.566 CB 1.526 46 residues pruned to eliminate duplicates G: 44 34.328 2.331 0.763 0.456 0.860 0.512 CB 1.549 H: 27 25.995 2.255 0.776 0.476 0.885 0.423 CB 1.475 19 residues pruned to eliminate duplicates I: 66 30.530 2.028 0.712 0.462 0.831 0.569 CB 1.365 39 residues pruned to eliminate duplicates J: 6 7.361 1.595 0.933 0.676 0.800 0.400 N 1.135 6 residues pruned to eliminate duplicates K: 11 14.200 1.947 0.839 0.486 0.900 0.400 CB 1.413 10 residues pruned to eliminate duplicates L: 15 9.821 1.900 0.433 0.343 0.857 0.500 CA 1.334 M: 34 20.398 1.933 0.551 0.372 0.939 0.576 CA 1.446 12 residues pruned to eliminate duplicates N: 20 11.395 1.833 0.426 0.431 0.789 0.368 CA 1.360 16 residues pruned to eliminate duplicates O: 40 30.899 2.282 0.641 0.483 0.923 0.462 CB 1.456 40 residues pruned to eliminate duplicates P: 12 21.400 2.204 0.898 0.628 0.818 0.727 CB 1.672 12 residues pruned to eliminate duplicates Q: 46 24.563 2.228 0.682 0.406 0.800 0.422 CB 1.348 46 residues pruned to eliminate duplicates R: 76 41.010 2.271 0.799 0.421 0.867 0.573 CB 1.453 63 residues pruned to eliminate duplicates S: 42 32.749 2.241 0.818 0.486 0.902 0.585 CB 1.411 41 residues pruned to eliminate duplicates T: 27 22.557 2.170 0.752 0.480 0.808 0.538 CB 1.470 27 residues pruned to eliminate duplicates U: 26 14.569 2.008 0.545 0.369 0.880 0.560 CB 1.228 V: 20 14.972 1.959 0.816 0.482 0.947 0.684 CB 1.038 20 residues pruned to eliminate duplicates W: 71 41.398 2.265 0.762 0.449 0.900 0.514 CB 1.451 71 residues pruned to eliminate duplicates X: 20 28.066 2.291 1.055 0.522 0.947 0.632 CB 1.413 18 residues pruned to eliminate duplicates Y: 40 36.391 2.327 0.699 0.462 0.974 0.590 CB 1.573 40 residues pruned to eliminate duplicates Z: 54 29.504 2.237 0.584 0.446 0.849 0.509 CB 1.424 54 residues pruned to eliminate duplicates Z: 36 32.129 2.304 0.862 0.412 0.886 0.600 CB 1.567 36 residues pruned to eliminate duplicates Z: 49 34.686 2.234 0.730 0.482 0.875 0.542 CB 1.508 50 residues pruned to eliminate duplicates Z: 10 17.747 1.933 0.889 0.575 1.000 0.667 CB 1.507 10 residues pruned to eliminate duplicates Z: 11 13.234 1.982 0.594 0.397 0.900 0.400 CA 1.641 11 residues pruned to eliminate duplicates Z: 47 37.010 2.212 0.850 0.492 0.935 0.565 CB 1.438 44 residues pruned to eliminate duplicates Z: 20 14.341 2.065 0.726 0.405 0.789 0.684 CB 1.291 20 residues pruned to eliminate duplicates Z: 11 12.178 1.832 0.975 0.444 0.800 0.600 C 1.409 11 residues pruned to eliminate duplicates Z: 19 18.410 2.083 0.768 0.463 0.944 0.667 CB 1.295 19 residues pruned to eliminate duplicates Z: 21 8.967 1.704 0.587 0.451 0.750 0.500 CB 1.039 Z: 61 33.109 2.255 0.632 0.454 0.867 0.533 CB 1.404 61 residues pruned to eliminate duplicates Z: 33 17.119 1.941 0.502 0.443 0.875 0.469 CB 1.257 21 residues pruned to eliminate duplicates Z: 18 19.924 2.192 1.002 0.485 0.824 0.706 CB 1.358 18 residues pruned to eliminate duplicates Z: 57 32.654 2.105 0.661 0.442 0.893 0.571 CB 1.483 57 residues pruned to eliminate duplicates Z: 25 29.090 2.201 1.002 0.507 0.917 0.583 CB 1.459 25 residues pruned to eliminate duplicates Z: 50 37.675 2.258 0.829 0.465 0.918 0.531 CB 1.471 50 residues pruned to eliminate duplicates Z: 20 10.289 1.907 0.365 0.502 0.789 0.526 CB 1.147 20 residues pruned to eliminate duplicates Z: 56 31.843 2.223 0.776 0.364 0.855 0.455 CB 1.473 40 residues pruned to eliminate duplicates Z: 12 10.216 2.021 0.425 0.454 0.909 0.455 CB 1.233 Z: 23 28.337 2.258 0.900 0.491 0.909 0.455 CB 1.563 23 residues pruned to eliminate duplicates Z: 15 12.257 2.105 0.686 0.284 0.786 0.571 CB 1.498 15 residues pruned to eliminate duplicates Z: 7 3.972 1.557 0.326 0.170 1.000 0.667 N 1.172 Z: 7 11.373 2.082 0.941 0.486 1.000 0.667 CB 1.166 7 residues pruned to eliminate duplicates Z: 24 25.242 2.229 0.932 0.479 0.870 0.435 CB 1.436 24 residues pruned to eliminate duplicates Z: 19 17.600 2.157 0.451 0.569 0.833 0.444 CB 1.488 12 residues pruned to eliminate duplicates Z: 35 25.202 2.121 0.662 0.428 0.882 0.588 CB 1.499 36 residues pruned to eliminate duplicates Z: 13 6.268 1.891 0.383 0.495 0.667 0.417 CB 1.043 13 residues pruned to eliminate duplicates Z: 30 18.701 2.051 0.416 0.508 0.828 0.552 CB 1.434 42 residues pruned to eliminate duplicates Z: 29 25.123 2.078 0.788 0.355 0.964 0.571 CB 1.550 29 residues pruned to eliminate duplicates Z: 81 45.952 2.201 0.842 0.486 0.900 0.512 CB 1.428 81 residues pruned to eliminate duplicates Z: 23 27.456 2.153 0.804 0.561 0.955 0.591 CB 1.489 23 residues pruned to eliminate duplicates Z: 26 18.112 1.935 0.808 0.463 0.880 0.560 CB 1.221 26 residues pruned to eliminate duplicates Z: 52 30.056 2.261 0.649 0.495 0.824 0.549 CB 1.378 52 residues pruned to eliminate duplicates Z: 19 24.120 2.331 0.817 0.548 0.833 0.500 CB 1.537 19 residues pruned to eliminate duplicates Z: 7 9.610 1.978 0.542 0.892 1.000 1.000 CB 0.924 Z: 27 22.292 2.052 0.842 0.414 0.846 0.462 CB 1.495 22 residues pruned to eliminate duplicates Z: 9 4.091 1.634 -0.226 0.558 0.875 0.625 CB 1.234 Z: 10 8.706 1.514 0.959 0.559 0.889 0.556 CB 1.039 Z: 24 16.012 2.107 0.918 0.442 0.826 0.522 CB 1.062 24 residues pruned to eliminate duplicates Z: 13 17.878 2.116 1.009 0.461 0.917 0.667 CB 1.378 13 residues pruned to eliminate duplicates Z: 14 18.802 2.081 0.551 0.656 0.923 0.462 CA 1.514 18 residues pruned to eliminate duplicates Z: 41 30.638 2.247 0.695 0.435 0.900 0.475 CB 1.512 41 residues pruned to eliminate duplicates Z: 80 39.485 2.160 0.872 0.487 0.848 0.506 CB 1.312 68 residues pruned to eliminate duplicates Z: 7 6.427 1.435 0.479 0.804 1.000 0.833 N 0.948 7 residues pruned to eliminate duplicates Z: 7 5.262 1.882 -0.156 0.604 1.000 1.000 CB 1.224 Z: 33 12.679 1.911 0.541 0.330 0.781 0.469 CB 1.173 12 residues pruned to eliminate duplicates Z: 6 5.248 2.125 0.087 0.479 0.800 0.600 CB 1.298 Z: 9 4.994 1.722 0.563 0.374 0.750 0.500 CB 1.001 4 residues pruned to eliminate duplicates Z: 7 9.458 1.530 0.868 0.804 0.833 0.667 CA 1.243 7 residues pruned to eliminate duplicates Z: 10 15.313 2.176 0.692 0.529 0.889 0.444 CA 1.515 11 residues pruned to eliminate duplicates Z: 6 12.193 2.063 0.471 0.815 1.000 0.600 CB 1.366 6 residues pruned to eliminate duplicates Z: 7 6.415 1.999 0.393 0.492 0.833 0.333 CB 1.138 7 residues pruned to eliminate duplicates Z: 44 26.712 2.094 0.643 0.451 0.837 0.605 CB 1.487 44 residues pruned to eliminate duplicates Z: 26 24.834 2.048 0.872 0.481 0.880 0.560 CB 1.500 25 residues pruned to eliminate duplicates Z: 9 5.860 1.435 0.521 0.521 1.000 0.625 CB 0.930 9 residues pruned to eliminate duplicates Z: 31 28.691 2.324 0.766 0.459 0.833 0.500 CB 1.597 31 residues pruned to eliminate duplicates Z: 38 18.855 1.915 0.662 0.335 0.865 0.541 CB 1.349 38 residues pruned to eliminate duplicates Z: 14 19.536 1.941 0.850 0.549 0.923 0.538 CB 1.559 Z: 84 37.183 2.177 0.795 0.462 0.831 0.590 CB 1.306 90 residues pruned to eliminate duplicates Z: 16 13.810 1.846 0.780 0.464 0.867 0.533 CB 1.300 14 residues pruned to eliminate duplicates Z: 48 31.884 2.174 0.732 0.481 0.936 0.511 CB 1.344 48 residues pruned to eliminate duplicates Z: 8 10.677 2.120 0.796 0.404 0.857 0.429 CB 1.367 8 residues pruned to eliminate duplicates Z: 52 26.179 2.062 0.787 0.390 0.843 0.510 CB 1.325 52 residues pruned to eliminate duplicates Z: 38 23.999 2.221 0.777 0.439 0.811 0.622 CB 1.314 38 residues pruned to eliminate duplicates Z: 9 6.216 1.683 0.765 0.398 0.875 0.625 CB 0.941 9 residues pruned to eliminate duplicates Z: 8 11.377 1.868 0.921 0.288 1.000 0.571 C 1.520 8 residues pruned to eliminate duplicates Z: 7 14.299 1.841 1.062 0.868 1.000 0.667 CB 1.124 Z: 13 10.566 1.740 0.753 0.359 0.833 0.417 CB 1.397 13 residues pruned to eliminate duplicates Z: 8 10.041 1.886 0.732 0.796 1.000 0.571 CB 0.896 7 residues pruned to eliminate duplicates Z: 21 17.916 1.991 0.699 0.508 0.950 0.600 CB 1.237 21 residues pruned to eliminate duplicates Z: 24 21.342 2.196 0.751 0.437 0.870 0.522 CB 1.420 24 residues pruned to eliminate duplicates Z: 20 17.979 2.191 0.764 0.501 0.895 0.474 CB 1.191 20 residues pruned to eliminate duplicates Z: 24 24.851 2.134 0.802 0.563 0.913 0.478 CB 1.388 24 residues pruned to eliminate duplicates Z: 80 39.961 2.252 0.751 0.448 0.835 0.532 CB 1.439 80 residues pruned to eliminate duplicates Z: 31 11.224 1.921 0.766 0.370 0.767 0.433 CB 0.906 31 residues pruned to eliminate duplicates Z: 22 12.130 1.864 0.710 0.281 0.810 0.524 CB 1.314 22 residues pruned to eliminate duplicates Z: 12 3.946 1.456 0.176 0.295 0.818 0.364 CB 1.068 Z: 60 40.661 2.259 0.801 0.475 0.898 0.492 CB 1.486 60 residues pruned to eliminate duplicates Z: 9 9.129 1.704 0.584 0.834 0.875 0.875 CB 1.025 9 residues pruned to eliminate duplicates Z: 37 31.447 2.137 0.752 0.459 0.889 0.583 CB 1.642 37 residues pruned to eliminate duplicates Z: 18 21.000 2.103 0.652 0.624 0.941 0.588 CB 1.386 17 residues pruned to eliminate duplicates Z: 49 29.176 2.247 0.779 0.457 0.771 0.500 CB 1.429 49 residues pruned to eliminate duplicates Z: 8 8.241 2.076 0.448 0.392 0.857 0.286 CB 1.356 8 residues pruned to eliminate duplicates Z: 24 17.818 2.011 0.791 0.417 0.913 0.478 CB 1.232 24 residues pruned to eliminate duplicates Z: 22 16.837 2.007 0.400 0.537 0.905 0.381 CA 1.395 22 residues pruned to eliminate duplicates Z: 7 3.587 1.577 0.182 0.511 1.000 0.500 CB 0.777 Z: 6 12.624 1.969 0.801 0.496 1.000 0.800 CB 1.599 6 residues pruned to eliminate duplicates Z: 46 28.519 2.136 0.633 0.486 0.867 0.467 CB 1.427 46 residues pruned to eliminate duplicates Z: 52 23.695 1.977 0.698 0.459 0.843 0.569 CB 1.223 123 residues pruned to eliminate duplicates Z: 7 7.125 1.766 0.972 0.513 0.833 0.667 CB 0.989 Z: 36 27.705 2.107 0.907 0.433 0.857 0.629 CB 1.458 36 residues pruned to eliminate duplicates Z: 6 5.036 1.626 0.178 0.726 0.800 0.800 CB 1.198 6 residues pruned to eliminate duplicates Z: 22 23.353 2.147 0.867 0.471 0.857 0.476 CB 1.528 22 residues pruned to eliminate duplicates Z: 13 14.044 2.067 0.563 0.510 0.917 0.667 CB 1.355 13 residues pruned to eliminate duplicates Z: 17 8.348 1.876 0.545 0.369 0.875 0.500 CB 0.946 17 residues pruned to eliminate duplicates Z: 11 11.428 2.107 0.506 0.540 0.900 0.500 CB 1.217 11 residues pruned to eliminate duplicates Z: 11 6.391 1.724 0.951 0.412 0.800 0.500 CB 0.823 11 residues pruned to eliminate duplicates 6 1.774 1.499 0.500 0.468 0.600 0.600 CB 0.607 ? Z: 25 17.182 2.036 0.631 0.361 0.875 0.417 CB 1.401 Z: 16 10.183 1.868 0.618 0.461 0.733 0.533 CB 1.235 16 residues pruned to eliminate duplicates Z: 18 10.013 1.898 0.444 0.311 0.941 0.647 CB 1.161 18 residues pruned to eliminate duplicates Z: 11 16.252 1.920 1.045 0.546 0.900 0.600 CB 1.391 11 residues pruned to eliminate duplicates Z: 53 31.540 2.055 0.702 0.484 0.904 0.500 CB 1.406 13 residues pruned to eliminate duplicates Z: 10 10.068 1.895 0.944 0.605 0.778 0.556 CB 1.060 10 residues pruned to eliminate duplicates Z: 7 6.122 1.673 0.680 0.860 1.000 0.833 CB 0.654 Z: 6 8.981 1.659 0.583 0.823 1.000 0.600 CA 1.156 6 residues pruned to eliminate duplicates Z: 19 18.390 2.093 0.673 0.492 0.833 0.389 CB 1.498 19 residues pruned to eliminate duplicates Z: 6 6.282 1.872 0.203 0.812 0.800 0.600 CA 1.189 6 residues pruned to eliminate duplicates Z: 48 38.195 2.230 0.794 0.522 0.894 0.532 CB 1.524 48 residues pruned to eliminate duplicates Z: 48 26.748 2.009 0.719 0.446 0.915 0.489 CB 1.306 53 residues pruned to eliminate duplicates Z: 26 18.945 2.138 0.666 0.371 0.880 0.360 CB 1.388 26 residues pruned to eliminate duplicates Z: 17 21.424 2.158 0.635 0.576 1.000 0.688 CA 1.411 21 residues pruned to eliminate duplicates Z: 24 23.653 2.091 0.766 0.538 0.913 0.696 CB 1.408 24 residues pruned to eliminate duplicates Z: 21 11.047 1.863 0.425 0.413 0.800 0.450 CB 1.274 21 residues pruned to eliminate duplicates Z: 6 4.326 1.639 0.336 0.788 0.800 0.600 CA 0.857 6 residues pruned to eliminate duplicates Z: 44 34.477 2.201 0.855 0.516 0.884 0.558 CB 1.435 44 residues pruned to eliminate duplicates Z: 62 33.821 2.174 0.916 0.427 0.869 0.492 CB 1.292 62 residues pruned to eliminate duplicates Z: 7 3.801 1.844 0.232 0.380 0.667 0.333 N 1.165 Z: 37 28.221 2.161 0.542 0.467 0.889 0.694 CA 1.641 98 residues pruned to eliminate duplicates Z: 13 12.217 1.875 0.616 0.332 0.917 0.500 CB 1.525 13 residues pruned to eliminate duplicates Z: 61 33.651 2.238 0.697 0.474 0.833 0.500 CB 1.409 61 residues pruned to eliminate duplicates Z: 32 24.285 2.101 0.608 0.426 0.871 0.645 CA 1.601 Z: 22 14.743 2.000 0.694 0.392 0.857 0.571 CB 1.242 27 residues pruned to eliminate duplicates Z: 6 7.741 1.885 0.511 0.417 1.000 0.400 CB 1.325 Z: 82 45.263 2.224 0.855 0.451 0.864 0.580 CB 1.483 82 residues pruned to eliminate duplicates Z: 13 16.158 2.045 0.471 0.635 0.833 0.750 CA 1.640 11 residues pruned to eliminate duplicates Z: 27 29.212 2.303 0.856 0.482 0.808 0.577 CB 1.691 27 residues pruned to eliminate duplicates Z: 25 27.494 2.166 0.881 0.453 0.917 0.750 CB 1.576 29 residues pruned to eliminate duplicates Z: 12 8.946 1.765 0.675 0.543 0.909 0.727 CB 0.962 10 residues pruned to eliminate duplicates Z: 33 22.969 2.020 0.717 0.413 0.906 0.625 CB 1.415 40 residues pruned to eliminate duplicates Z: 27 28.316 2.277 0.746 0.499 0.962 0.577 CB 1.454 27 residues pruned to eliminate duplicates Z: 64 38.923 2.216 0.869 0.466 0.857 0.619 CB 1.429 64 residues pruned to eliminate duplicates Z: 37 19.234 1.987 0.457 0.401 0.861 0.528 CB 1.428 37 residues pruned to eliminate duplicates Z: 53 35.929 2.228 0.841 0.450 0.904 0.577 CB 1.414 53 residues pruned to eliminate duplicates Z: 8 11.703 1.909 0.547 0.901 1.000 1.000 CB 1.069 8 residues pruned to eliminate duplicates Z: 13 12.467 1.964 0.851 0.391 0.833 0.417 CB 1.333 13 residues pruned to eliminate duplicates Z: 12 15.946 1.870 0.534 0.822 1.000 0.818 CA 1.267 15 residues pruned to eliminate duplicates Z: 18 17.566 2.069 0.771 0.344 0.941 0.471 CB 1.464 18 residues pruned to eliminate duplicates Z: 11 13.781 1.805 0.788 0.476 1.000 0.500 CB 1.383 11 residues pruned to eliminate duplicates Z: 8 10.622 1.769 0.825 0.613 1.000 0.714 CB 1.117 Z: 7 11.351 1.786 0.422 0.897 1.000 1.000 CB 1.306 7 residues pruned to eliminate duplicates Z: 44 25.356 2.068 0.832 0.387 0.837 0.465 CB 1.374 44 residues pruned to eliminate duplicates Z: 11 8.361 1.749 0.391 0.616 0.800 0.600 CB 1.217 12 residues pruned to eliminate duplicates Z: 10 7.736 1.732 0.418 0.275 1.000 0.667 CB 1.355 10 residues pruned to eliminate duplicates Z: 29 25.203 2.173 0.923 0.525 0.821 0.536 CB 1.355 29 residues pruned to eliminate duplicates Z: 14 18.741 2.117 0.982 0.443 0.923 0.615 CB 1.423 14 residues pruned to eliminate duplicates Z: 32 25.334 2.180 0.901 0.448 0.839 0.516 CB 1.380 40 residues pruned to eliminate duplicates Z: 9 7.089 1.833 0.765 0.543 0.625 0.625 CB 1.188 Z: 18 21.226 2.198 0.426 0.593 1.000 0.588 CB 1.504 Z: 7 5.801 1.694 0.617 0.804 0.833 0.667 CB 0.796 7 residues pruned to eliminate duplicates Z: 11 4.697 1.723 0.255 0.405 0.700 0.600 CB 1.085 Z: 7 4.889 1.536 0.683 0.368 0.833 0.333 CB 1.067 Z: 7 5.481 1.742 0.338 0.573 0.833 0.500 CA 1.074 Z: 9 9.146 1.985 0.339 0.538 0.875 0.500 CB 1.339 Z: 15 9.964 2.190 0.279 0.447 0.786 0.571 CB 1.278 15 residues pruned to eliminate duplicates Z: 19 16.482 2.061 0.617 0.523 0.833 0.444 CB 1.367 19 residues pruned to eliminate duplicates Z: 9 13.524 2.023 0.650 0.631 0.875 0.750 CB 1.448 18 residues pruned to eliminate duplicates Z: 7 8.883 2.014 0.397 0.880 1.000 1.000 CB 0.933 7 residues pruned to eliminate duplicates Z: 17 14.013 1.949 0.652 0.411 0.875 0.562 CB 1.365 8 residues pruned to eliminate duplicates 7 1.689 1.490 0.547 0.411 0.833 0.667 CB 0.394 ? Z: 6 3.981 1.688 -0.090 0.806 1.000 0.800 CB 0.888 6 residues pruned to eliminate duplicates Z: 8 5.832 1.762 0.121 0.626 0.857 0.286 CB 1.157 8 residues pruned to eliminate duplicates Z: 80 25.825 1.867 0.578 0.436 0.873 0.494 CB 1.206 92 residues pruned to eliminate duplicates Z: 11 12.393 1.973 0.781 0.605 0.800 0.700 CB 1.261 26 residues pruned to eliminate duplicates 6 1.309 1.384 0.006 0.244 0.800 0.600 CA 0.706 ? Z: 7 5.511 1.699 0.142 0.697 1.000 0.667 CB 0.968 Z: 13 8.881 1.668 0.776 0.394 0.750 0.500 CB 1.291 Z: 37 31.425 2.131 0.874 0.481 0.917 0.528 CB 1.459 37 residues pruned to eliminate duplicates Z: 17 13.536 1.747 0.820 0.547 0.938 0.875 CB 1.084 24 residues pruned to eliminate duplicates Z: 6 2.814 1.484 0.482 0.269 0.800 0.200 CB 0.930 6 residues pruned to eliminate duplicates Z: 16 8.089 1.767 0.599 0.441 0.733 0.600 CB 1.071 15 residues pruned to eliminate duplicates Z: 22 11.985 1.754 0.705 0.485 0.810 0.571 CB 1.097 22 residues pruned to eliminate duplicates Z: 19 13.355 1.890 0.509 0.518 0.944 0.500 CB 1.148 19 residues pruned to eliminate duplicates Z: 6 2.818 1.408 0.092 0.290 1.000 0.600 N 1.038 Z: 25 9.092 1.832 0.543 0.209 0.875 0.417 CB 1.057 25 residues pruned to eliminate duplicates Z: 36 29.528 2.123 0.758 0.438 0.914 0.571 CB 1.559 30 residues pruned to eliminate duplicates Z: 7 5.380 1.676 0.905 0.539 0.667 0.500 CB 0.993 Z: 21 10.882 1.788 0.624 0.455 0.850 0.350 CB 1.032 13 residues pruned to eliminate duplicates Z: 7 8.255 1.753 0.881 0.500 0.833 0.333 CA 1.226 7 residues pruned to eliminate duplicates Z: 36 39.404 2.259 0.994 0.529 0.943 0.543 CB 1.524 36 residues pruned to eliminate duplicates Z: 16 14.338 1.940 0.768 0.517 0.800 0.533 CB 1.326 16 residues pruned to eliminate duplicates Z: 6 5.256 2.030 0.167 0.642 0.800 0.400 CB 1.086 6 residues pruned to eliminate duplicates Z: 18 12.316 1.819 0.793 0.509 0.882 0.529 CB 1.029 17 residues pruned to eliminate duplicates Z: 30 14.545 1.953 0.464 0.477 0.862 0.517 CB 1.122 30 residues pruned to eliminate duplicates Z: 7 9.513 1.658 0.422 0.739 1.000 0.500 CB 1.329 7 residues pruned to eliminate duplicates Z: 14 18.154 2.088 0.583 0.563 1.000 0.615 CB 1.432 15 residues pruned to eliminate duplicates Z: 9 11.600 1.751 0.789 0.646 0.750 0.500 CA 1.524 9 residues pruned to eliminate duplicates Z: 9 3.057 1.565 -0.112 0.447 0.625 0.375 C 1.314 9 residues pruned to eliminate duplicates Z: 52 30.107 2.107 0.830 0.467 0.922 0.451 CB 1.228 52 residues pruned to eliminate duplicates Z: 11 3.759 1.717 0.470 0.151 0.700 0.500 CB 1.034 11 residues pruned to eliminate duplicates Z: 6 5.909 1.709 0.273 0.799 1.000 0.800 CB 0.935 Z: 18 17.552 1.989 0.810 0.460 0.882 0.647 CA 1.395 18 residues pruned to eliminate duplicates Z: 6 10.438 1.701 0.683 0.843 1.000 0.800 CA 1.214 Z: 10 3.487 1.629 0.072 0.345 0.667 0.444 CB 1.181 Z: 13 12.775 1.889 0.854 0.321 0.833 0.583 N 1.538 13 residues pruned to eliminate duplicates Z: 10 5.454 1.718 0.396 0.619 0.778 0.444 CB 0.872 10 residues pruned to eliminate duplicates Z: 33 23.170 2.011 1.058 0.435 0.781 0.562 CB 1.355 33 residues pruned to eliminate duplicates Z: 28 9.793 1.655 0.434 0.387 0.815 0.481 CB 1.098 19 residues pruned to eliminate duplicates Z: 35 30.348 2.167 0.780 0.462 0.882 0.559 CB 1.590 35 residues pruned to eliminate duplicates Z: 32 29.276 2.163 1.053 0.444 0.871 0.548 CB 1.440 32 residues pruned to eliminate duplicates Z: 49 21.558 2.084 0.681 0.390 0.812 0.562 CB 1.229 55 residues pruned to eliminate duplicates Z: 6 3.213 1.757 -0.311 0.601 0.800 0.800 C 1.348 6 residues pruned to eliminate duplicates Z: 14 5.641 1.633 0.305 0.631 0.846 0.538 CB 0.767 24 residues pruned to eliminate duplicates Z: 8 4.595 1.605 0.253 0.537 0.714 0.571 C 1.166 8 residues pruned to eliminate duplicates Z: 38 25.357 2.074 0.653 0.434 0.865 0.514 CB 1.505 38 residues pruned to eliminate duplicates Z: 9 13.999 1.839 1.346 0.373 0.875 0.500 CA 1.501 9 residues pruned to eliminate duplicates Z: 6 2.269 1.733 -0.432 0.642 1.000 0.800 CB 0.902 6 residues pruned to eliminate duplicates Z: 44 22.859 1.897 0.532 0.445 0.907 0.558 CB 1.399 44 residues pruned to eliminate duplicates Z: 7 3.915 1.643 1.054 0.387 0.500 0.500 CA 1.068 Z: 46 29.801 2.153 0.685 0.509 0.933 0.533 CB 1.300 46 residues pruned to eliminate duplicates Z: 8 5.116 1.894 0.047 0.429 0.857 0.571 CB 1.225 Z: 13 6.586 1.637 0.175 0.578 0.917 0.500 CB 1.001 10 residues pruned to eliminate duplicates Z: 22 25.981 2.189 0.791 0.499 0.905 0.714 CB 1.600 22 residues pruned to eliminate duplicates Z: 19 14.212 1.984 0.659 0.430 0.722 0.556 CB 1.515 19 residues pruned to eliminate duplicates Z: 6 3.353 1.594 0.441 0.365 0.600 0.600 CB 1.258 6 residues pruned to eliminate duplicates Z: 10 8.089 1.795 0.669 0.642 0.778 0.667 CB 1.013 10 residues pruned to eliminate duplicates Z: 30 24.914 2.080 0.706 0.335 0.966 0.517 CB 1.618 35 residues pruned to eliminate duplicates Z: 8 2.184 1.730 -0.192 0.366 0.714 0.571 CB 0.955 Z: 6 3.710 1.513 -0.021 0.446 1.000 0.600 CB 1.184 Z: 18 15.275 1.976 0.616 0.569 0.882 0.647 CB 1.230 18 residues pruned to eliminate duplicates Z: 8 12.660 1.824 0.862 0.909 1.000 1.000 CB 1.000 6 residues pruned to eliminate duplicates Z: 23 20.100 2.046 0.519 0.322 1.000 0.636 CA 1.677 23 residues pruned to eliminate duplicates Z: 13 11.357 1.930 0.536 0.500 0.917 0.417 CB 1.206 13 residues pruned to eliminate duplicates Z: 8 13.400 1.788 0.965 0.706 0.857 0.857 CA 1.394 8 residues pruned to eliminate duplicates Z: 10 9.217 1.812 0.732 0.562 0.889 0.556 CB 1.036 Z: 7 3.389 1.440 0.510 0.368 0.667 0.500 O 1.100 Z: 24 17.262 1.892 0.815 0.474 0.826 0.696 CB 1.302 18 residues pruned to eliminate duplicates Z: 60 43.587 2.213 1.095 0.490 0.847 0.593 CB 1.459 46 residues pruned to eliminate duplicates Z: 11 12.349 1.948 0.630 0.579 1.000 0.600 CB 1.140 11 residues pruned to eliminate duplicates Z: 23 22.164 2.159 0.837 0.412 0.909 0.364 CB 1.437 23 residues pruned to eliminate duplicates Z: 9 4.086 1.685 0.627 0.300 0.625 0.625 N 1.054 Z: 9 3.397 1.437 0.405 0.442 0.750 0.375 CB 0.843 9 residues pruned to eliminate duplicates Z: 20 17.023 1.942 0.783 0.435 0.842 0.579 CB 1.433 20 residues pruned to eliminate duplicates Z: 13 15.555 1.877 0.688 0.617 1.000 0.750 CB 1.268 13 residues pruned to eliminate duplicates 8 1.545 1.342 0.636 0.320 0.429 0.429 N 0.757 ? Z: 6 4.615 1.700 -0.012 0.443 1.000 0.400 CA 1.303 Z: 8 18.825 2.248 1.086 0.576 0.857 0.857 CA 1.645 Z: 23 25.901 2.253 0.803 0.517 0.864 0.591 CB 1.547 23 residues pruned to eliminate duplicates Z: 7 8.597 1.885 1.061 0.481 0.833 0.500 N 1.106 Z: 7 3.567 1.500 -0.124 0.506 1.000 0.500 CB 1.101 8 residues pruned to eliminate duplicates Z: 8 8.320 1.819 0.563 0.711 1.000 1.000 N 0.914 9 residues pruned to eliminate duplicates Z: 12 9.670 1.923 0.764 0.534 0.818 0.545 CB 1.017 12 residues pruned to eliminate duplicates Z: 8 11.192 2.075 0.499 0.666 0.857 0.571 CB 1.362 8 residues pruned to eliminate duplicates Z: 7 4.611 1.504 0.815 0.505 0.833 0.500 CB 0.823 Z: 9 10.834 1.986 0.252 0.744 0.875 0.625 CA 1.415 9 residues pruned to eliminate duplicates Z: 25 23.543 1.995 0.632 0.444 1.000 0.583 CA 1.563 25 residues pruned to eliminate duplicates Z: 41 27.890 2.247 0.558 0.467 0.900 0.475 CB 1.447 49 residues pruned to eliminate duplicates Z: 54 30.321 2.233 0.632 0.453 0.849 0.434 CB 1.413 54 residues pruned to eliminate duplicates Z: 9 7.162 1.650 0.484 0.462 0.875 0.500 N 1.229 Z: 6 2.950 1.915 0.084 0.289 0.600 0.600 CB 1.342 6 residues pruned to eliminate duplicates Z: 20 23.054 2.110 0.886 0.519 0.895 0.579 CB 1.457 20 residues pruned to eliminate duplicates Z: 6 4.933 1.420 0.710 0.568 1.000 0.600 CA 0.851 6 residues pruned to eliminate duplicates Z: 13 12.719 1.830 0.948 0.435 0.750 0.583 CA 1.469 13 residues pruned to eliminate duplicates Z: 15 5.730 1.573 0.045 0.394 0.857 0.500 CB 1.216 Z: 31 16.687 2.079 0.767 0.342 0.767 0.500 CB 1.285 31 residues pruned to eliminate duplicates Z: 52 25.927 2.109 0.706 0.376 0.863 0.451 CB 1.335 52 residues pruned to eliminate duplicates Z: 22 14.220 1.942 0.611 0.387 0.810 0.571 CB 1.381 22 residues pruned to eliminate duplicates Z: 9 3.376 1.540 0.047 0.492 1.000 0.500 CB 0.746 Z: 8 5.957 1.609 0.402 0.575 0.857 0.571 CB 1.084 8 residues pruned to eliminate duplicates Z: 6 3.778 1.859 0.180 0.613 0.800 0.600 CA 0.865 6 residues pruned to eliminate duplicates Z: 6 6.903 1.785 0.400 0.729 0.800 0.600 N 1.257 7 residues pruned to eliminate duplicates Z: 6 2.871 1.603 0.367 0.598 0.800 0.600 CB 0.667 Z: 13 12.924 1.990 0.945 0.399 0.750 0.500 CB 1.430 13 residues pruned to eliminate duplicates Z: 7 3.265 1.642 0.202 0.574 0.833 0.833 CB 0.754 Z: 6 6.683 1.482 0.301 0.888 1.000 1.000 N 1.116 Z: 47 35.418 2.320 0.755 0.488 0.848 0.565 CB 1.531 47 residues pruned to eliminate duplicates Z: 23 19.698 1.961 0.837 0.438 0.864 0.545 CB 1.440 28 residues pruned to eliminate duplicates Z: 50 31.674 2.123 0.827 0.483 0.878 0.592 CB 1.353 50 residues pruned to eliminate duplicates Z: 27 17.217 1.993 0.792 0.457 0.808 0.500 CB 1.223 33 residues pruned to eliminate duplicates Z: 8 14.540 1.837 0.907 0.911 1.000 0.857 CB 1.112 8 residues pruned to eliminate duplicates Z: 12 10.243 1.648 0.780 0.363 0.909 0.636 CB 1.342 12 residues pruned to eliminate duplicates Z: 19 9.359 1.845 0.431 0.432 0.778 0.444 CB 1.153 19 residues pruned to eliminate duplicates Z: 36 23.038 2.050 0.669 0.383 0.886 0.514 CB 1.455 36 residues pruned to eliminate duplicates Z: 13 11.567 1.749 0.616 0.401 0.917 0.667 N 1.429 13 residues pruned to eliminate duplicates Z: 8 10.148 1.850 0.391 0.682 1.000 0.571 CB 1.261 8 residues pruned to eliminate duplicates Z: 14 20.690 2.211 0.920 0.589 0.923 0.692 CB 1.345 14 residues pruned to eliminate duplicates Z: 32 13.526 1.870 0.486 0.337 0.774 0.355 CA 1.349 32 residues pruned to eliminate duplicates Z: 12 4.162 1.340 0.340 0.474 0.727 0.455 CA 0.986 Z: 6 9.113 2.067 0.980 0.515 0.800 0.600 CB 1.227 6 residues pruned to eliminate duplicates Z: 22 14.377 1.721 0.698 0.474 0.952 0.571 CB 1.157 22 residues pruned to eliminate duplicates Z: 7 4.599 1.584 0.268 0.561 1.000 0.500 CB 0.881 14 residues pruned to eliminate duplicates Z: 11 4.413 1.806 0.249 0.534 0.600 0.400 CB 0.997 11 residues pruned to eliminate duplicates Z: 26 20.172 1.935 0.749 0.439 0.800 0.520 CB 1.587 26 residues pruned to eliminate duplicates Z: 6 3.702 1.529 0.487 0.589 0.800 0.600 CB 0.835 6 residues pruned to eliminate duplicates Z: 37 15.490 1.864 0.538 0.400 0.889 0.361 CB 1.126 37 residues pruned to eliminate duplicates Z: 13 16.114 1.815 0.883 0.586 0.917 0.667 CB 1.367 13 residues pruned to eliminate duplicates 6 1.273 1.483 0.032 0.342 0.600 0.400 N 0.736 ? Z: 46 29.374 2.215 0.732 0.460 0.844 0.533 CB 1.408 46 residues pruned to eliminate duplicates Z: 13 12.061 1.922 0.697 0.508 0.750 0.583 CB 1.412 13 residues pruned to eliminate duplicates Z: 7 5.195 1.646 0.902 0.506 0.833 0.500 CB 0.807 11 residues pruned to eliminate duplicates Z: 16 14.969 1.869 0.764 0.337 1.000 0.533 CB 1.400 16 residues pruned to eliminate duplicates Z: 27 11.903 1.851 0.313 0.445 0.846 0.385 CB 1.201 27 residues pruned to eliminate duplicates Z: 8 9.516 1.867 0.436 0.877 1.000 0.857 CB 0.974 8 residues pruned to eliminate duplicates Z: 11 9.160 1.836 0.305 0.635 0.800 0.500 CB 1.331 11 residues pruned to eliminate duplicates Z: 11 5.523 1.822 0.038 0.362 0.800 0.400 CB 1.340 7 residues pruned to eliminate duplicates Z: 17 26.472 2.342 0.705 0.588 0.938 0.625 CB 1.625 17 residues pruned to eliminate duplicates Z: 30 15.728 1.906 0.500 0.364 0.793 0.448 CA 1.491 30 residues pruned to eliminate duplicates Z: 6 6.295 1.789 0.365 0.836 1.000 0.800 CB 0.863 6 residues pruned to eliminate duplicates Z: 45 29.875 2.177 0.616 0.550 0.864 0.455 CB 1.412 45 residues pruned to eliminate duplicates Z: 60 34.283 2.243 0.660 0.450 0.847 0.525 CB 1.489 60 residues pruned to eliminate duplicates Z: 16 8.725 1.812 0.371 0.562 0.800 0.533 CA 1.068 16 residues pruned to eliminate duplicates Z: 7 3.055 1.533 0.093 0.485 0.667 0.667 CB 1.133 Z: 13 9.017 1.790 0.380 0.456 0.917 0.583 CA 1.202 16 residues pruned to eliminate duplicates Z: 7 4.011 1.492 0.307 0.573 0.833 0.667 CB 0.939 Z: 10 5.281 1.675 0.170 0.632 0.889 0.667 CB 0.893 10 residues pruned to eliminate duplicates Z: 20 13.277 1.829 0.668 0.385 0.842 0.579 CB 1.340 20 residues pruned to eliminate duplicates Z: 25 6.269 1.621 0.513 0.318 0.708 0.500 CB 0.901 22 residues pruned to eliminate duplicates Z: 6 3.308 1.578 -0.349 0.722 1.000 0.800 O 1.178 7 residues pruned to eliminate duplicates Z: 6 4.481 1.432 0.152 0.620 1.000 0.600 CA 1.084 Z: 32 18.495 1.938 0.579 0.501 0.935 0.516 CB 1.159 32 residues pruned to eliminate duplicates Z: 14 5.992 1.699 0.531 0.343 0.615 0.385 CB 1.231 14 residues pruned to eliminate duplicates 7 1.489 1.588 0.419 0.455 0.833 0.500 CB 0.339 ? Z: 7 2.824 1.333 0.046 0.249 1.000 0.667 O 1.103 7 residues pruned to eliminate duplicates Z: 16 10.139 1.817 0.456 0.551 0.800 0.600 CB 1.177 16 residues pruned to eliminate duplicates Z: 6 5.453 1.686 0.238 0.798 1.000 0.800 CB 0.900 6 residues pruned to eliminate duplicates Z: 14 12.649 2.031 0.757 0.417 0.769 0.462 CB 1.394 14 residues pruned to eliminate duplicates Z: 19 9.423 1.774 0.406 0.513 0.778 0.556 CB 1.131 19 residues pruned to eliminate duplicates Z: 6 2.787 1.528 0.594 0.533 0.800 0.600 O 0.619 Z: 9 11.874 1.672 0.749 0.906 1.000 0.875 CB 1.020 9 residues pruned to eliminate duplicates Z: 11 5.873 1.576 0.282 0.609 0.800 0.500 CA 1.037 11 residues pruned to eliminate duplicates Z: 36 30.514 2.117 0.689 0.452 0.914 0.657 CB 1.657 36 residues pruned to eliminate duplicates Z: 23 12.906 1.974 0.382 0.485 0.773 0.409 CB 1.325 23 residues pruned to eliminate duplicates Z: 24 23.653 2.132 0.514 0.437 0.957 0.652 CA 1.704 23 residues pruned to eliminate duplicates Z: 7 5.043 1.439 0.122 0.613 1.000 0.667 CB 1.145 Z: 12 10.480 1.799 0.778 0.464 0.909 0.818 CB 1.128 12 residues pruned to eliminate duplicates Z: 12 16.829 2.034 0.875 0.320 1.000 0.273 CB 1.622 12 residues pruned to eliminate duplicates Z: 18 17.662 2.058 0.645 0.554 0.941 0.529 CB 1.276 18 residues pruned to eliminate duplicates Z: 7 3.233 1.430 0.233 0.538 0.833 0.667 O 0.866 7 residues pruned to eliminate duplicates 6 1.282 1.671 -0.120 0.496 0.600 0.600 CB 0.653 ? Z: 6 3.327 1.717 0.078 0.616 0.800 0.600 CB 0.900 7 residues pruned to eliminate duplicates Z: 6 5.687 1.730 0.383 0.623 1.000 0.800 CB 0.946 Z: 24 15.238 2.021 0.766 0.260 0.870 0.391 CB 1.347 24 residues pruned to eliminate duplicates Z: 38 22.719 2.102 0.615 0.464 0.865 0.432 CB 1.319 38 residues pruned to eliminate duplicates Z: 31 21.594 2.063 0.726 0.439 0.933 0.567 CB 1.262 31 residues pruned to eliminate duplicates Z: 44 30.042 2.248 0.662 0.485 0.860 0.488 CB 1.447 44 residues pruned to eliminate duplicates Z: 15 11.097 1.846 0.755 0.453 0.714 0.571 CB 1.345 15 residues pruned to eliminate duplicates Z: 10 11.270 1.868 0.660 0.423 0.889 0.556 CA 1.476 10 residues pruned to eliminate duplicates 6 1.388 1.268 0.225 0.100 1.000 0.600 CB 0.666 ? Z: 8 6.219 1.945 0.153 0.559 0.714 0.429 CB 1.385 Using tripeptides from previous cycle as seeds Z: 8 6.259 1.815 0.399 0.418 0.857 0.571 CB 1.184 8 residues pruned to eliminate duplicates Z: 8 6.178 1.684 0.550 0.200 1.000 0.429 CB 1.277 12 residues pruned to eliminate duplicates Z: 6 4.578 1.441 0.547 0.298 1.000 0.600 CB 1.151 4 residues pruned to eliminate duplicates Z: 6 3.732 1.483 0.936 0.436 0.600 0.400 CA 1.035 6 residues pruned to eliminate duplicates Z: 25 14.722 1.930 0.672 0.388 0.833 0.500 CB 1.259 25 residues pruned to eliminate duplicates Z: 23 16.006 1.881 0.800 0.373 0.909 0.545 CB 1.269 23 residues pruned to eliminate duplicates Z: 50 23.278 1.984 0.646 0.424 0.857 0.449 CB 1.286 50 residues pruned to eliminate duplicates Z: 47 20.302 1.989 0.596 0.396 0.826 0.413 CB 1.274 47 residues pruned to eliminate duplicates Z: 48 22.641 1.989 0.643 0.433 0.851 0.468 CB 1.272 48 residues pruned to eliminate duplicates Z: 49 21.693 1.975 0.633 0.456 0.833 0.500 CB 1.218 49 residues pruned to eliminate duplicates Z: 6 8.058 1.398 1.499 0.431 1.000 0.200 CA 1.107 6 residues pruned to eliminate duplicates Z: 33 19.593 1.899 0.705 0.397 0.875 0.469 CB 1.363 33 residues pruned to eliminate duplicates Z: 20 8.462 1.830 0.396 0.415 0.789 0.474 CB 1.052 20 residues pruned to eliminate duplicates Z: 35 16.195 1.889 0.535 0.402 0.853 0.353 CB 1.244 35 residues pruned to eliminate duplicates Z: 9 4.805 2.089 0.372 0.432 0.625 0.500 CB 1.017 9 residues pruned to eliminate duplicates Z: 31 14.890 2.035 0.369 0.467 0.800 0.433 CB 1.261 31 residues pruned to eliminate duplicates Z: 29 16.684 1.997 0.554 0.478 0.821 0.536 CB 1.264 29 residues pruned to eliminate duplicates Z: 30 12.854 1.909 0.601 0.384 0.793 0.345 CB 1.115 30 residues pruned to eliminate duplicates Z: 16 10.839 1.930 0.557 0.426 0.867 0.467 CB 1.160 16 residues pruned to eliminate duplicates Z: 14 11.945 1.964 0.610 0.448 0.769 0.615 CB 1.437 14 residues pruned to eliminate duplicates Z: 50 22.169 1.969 0.573 0.421 0.857 0.469 CB 1.296 50 residues pruned to eliminate duplicates Z: 31 17.094 2.033 0.428 0.487 0.900 0.367 CB 1.209 31 residues pruned to eliminate duplicates Z: 31 14.263 1.937 0.417 0.475 0.833 0.467 CB 1.168 31 residues pruned to eliminate duplicates Z: 30 15.122 1.990 0.352 0.464 0.862 0.448 CB 1.255 30 residues pruned to eliminate duplicates Z: 31 15.653 1.927 0.380 0.491 0.900 0.400 CB 1.205 31 residues pruned to eliminate duplicates Z: 14 9.916 2.044 0.190 0.543 0.846 0.385 CB 1.282 14 residues pruned to eliminate duplicates Z: 49 19.646 1.921 0.611 0.460 0.750 0.396 CB 1.273 49 residues pruned to eliminate duplicates Z: 13 9.825 1.943 0.270 0.455 0.917 0.583 CB 1.313 13 residues pruned to eliminate duplicates Z: 19 13.060 1.935 0.509 0.494 0.833 0.500 CB 1.273 19 residues pruned to eliminate duplicates Z: 49 28.354 1.975 0.729 0.492 0.938 0.521 CB 1.288 49 residues pruned to eliminate duplicates Z: 6 2.643 1.457 -0.228 0.439 1.000 0.800 N 1.118 6 residues pruned to eliminate duplicates Z: 15 9.996 1.757 0.454 0.711 0.857 0.714 CB 1.008 14 residues pruned to eliminate duplicates Z: 6 3.368 1.328 0.768 0.346 0.800 0.800 CA 0.948 6 residues pruned to eliminate duplicates Z: 23 14.808 1.906 0.630 0.366 0.864 0.545 CB 1.359 23 residues pruned to eliminate duplicates Z: 34 21.330 1.997 0.637 0.401 0.879 0.515 CB 1.434 34 residues pruned to eliminate duplicates Z: 33 19.463 1.998 0.668 0.359 0.844 0.469 CB 1.424 33 residues pruned to eliminate duplicates Z: 28 20.328 1.972 0.708 0.383 0.889 0.667 CB 1.481 28 residues pruned to eliminate duplicates Z: 31 20.382 2.014 0.606 0.372 0.900 0.600 CB 1.466 31 residues pruned to eliminate duplicates Z: 33 21.560 2.025 0.529 0.427 0.906 0.625 CB 1.465 33 residues pruned to eliminate duplicates Z: 41 18.493 1.898 0.525 0.405 0.875 0.500 CB 1.276 41 residues pruned to eliminate duplicates Z: 34 21.851 1.988 0.638 0.449 0.879 0.667 CB 1.400 34 residues pruned to eliminate duplicates Z: 35 19.537 1.966 0.528 0.390 0.912 0.529 CB 1.375 35 residues pruned to eliminate duplicates Z: 35 20.519 1.992 0.703 0.402 0.824 0.588 CB 1.397 35 residues pruned to eliminate duplicates Z: 35 20.568 1.993 0.722 0.359 0.824 0.559 CB 1.452 35 residues pruned to eliminate duplicates Z: 11 7.969 2.070 0.307 0.364 0.700 0.600 CB 1.540 11 residues pruned to eliminate duplicates Z: 13 10.576 1.947 0.210 0.450 1.000 0.750 CA 1.365 13 residues pruned to eliminate duplicates Z: 12 10.651 2.090 0.519 0.427 0.727 0.636 CA 1.500 12 residues pruned to eliminate duplicates Z: 21 20.382 2.113 0.710 0.332 0.950 0.600 CB 1.596 21 residues pruned to eliminate duplicates Z: 20 19.532 2.090 0.662 0.342 1.000 0.684 CA 1.532 20 residues pruned to eliminate duplicates Z: 47 24.545 1.904 0.742 0.394 0.913 0.500 CB 1.337 45 residues pruned to eliminate duplicates Z: 6 4.610 1.422 0.936 0.380 1.000 0.600 CB 0.850 6 residues pruned to eliminate duplicates Z: 10 8.538 1.822 0.855 0.483 0.889 0.444 CB 0.963 10 residues pruned to eliminate duplicates Z: 13 8.247 1.821 0.816 0.424 0.750 0.500 CB 1.039 13 residues pruned to eliminate duplicates Z: 11 8.990 1.853 0.687 0.564 0.900 0.500 CB 0.949 11 residues pruned to eliminate duplicates Z: 11 8.095 1.717 0.716 0.491 1.000 0.600 CB 0.877 11 residues pruned to eliminate duplicates Z: 11 7.322 1.738 0.582 0.482 0.800 0.800 CB 1.072 11 residues pruned to eliminate duplicates Z: 13 12.620 1.928 0.775 0.521 0.917 0.583 CB 1.137 13 residues pruned to eliminate duplicates Z: 17 8.649 1.697 0.708 0.345 0.750 0.188 CB 1.177 17 residues pruned to eliminate duplicates Z: 7 12.005 2.024 0.950 0.652 1.000 0.500 CB 1.078 7 residues pruned to eliminate duplicates Z: 23 16.045 1.940 0.616 0.452 0.909 0.409 CB 1.260 23 residues pruned to eliminate duplicates Z: 29 17.226 1.907 0.710 0.378 0.857 0.393 CB 1.326 29 residues pruned to eliminate duplicates Z: 22 15.285 2.022 0.593 0.430 0.810 0.619 CB 1.376 22 residues pruned to eliminate duplicates Z: 16 13.328 1.993 0.626 0.292 0.933 0.600 CB 1.436 16 residues pruned to eliminate duplicates Z: 13 10.514 2.004 0.584 0.358 0.833 0.583 CB 1.338 13 residues pruned to eliminate duplicates Z: 12 13.794 1.831 0.934 0.401 1.000 0.545 CB 1.304 12 residues pruned to eliminate duplicates Z: 16 12.041 1.983 0.546 0.328 0.867 0.600 CB 1.414 16 residues pruned to eliminate duplicates Z: 27 16.048 1.990 0.736 0.383 0.808 0.500 CB 1.277 27 residues pruned to eliminate duplicates Z: 24 15.827 1.974 0.650 0.416 0.913 0.522 CB 1.212 24 residues pruned to eliminate duplicates Z: 16 12.853 2.026 0.691 0.344 0.867 0.533 CB 1.325 16 residues pruned to eliminate duplicates Z: 23 12.060 1.926 0.550 0.310 0.864 0.409 CB 1.232 23 residues pruned to eliminate duplicates Z: 41 25.555 2.121 0.731 0.460 0.825 0.625 CB 1.390 41 residues pruned to eliminate duplicates Z: 27 13.468 1.922 0.386 0.429 0.885 0.615 CB 1.207 27 residues pruned to eliminate duplicates Z: 32 21.489 2.047 0.713 0.429 0.903 0.548 CB 1.312 32 residues pruned to eliminate duplicates Z: 21 16.057 2.051 0.584 0.375 0.900 0.700 CB 1.404 21 residues pruned to eliminate duplicates Z: 16 14.362 2.014 0.769 0.447 0.800 0.533 CB 1.374 16 residues pruned to eliminate duplicates Z: 53 34.919 2.104 0.831 0.485 0.885 0.481 CB 1.443 53 residues pruned to eliminate duplicates Z: 25 22.413 2.090 0.680 0.480 0.917 0.625 CB 1.451 25 residues pruned to eliminate duplicates Z: 32 26.144 2.101 0.826 0.421 0.871 0.677 CB 1.525 32 residues pruned to eliminate duplicates Z: 31 24.375 1.996 0.819 0.489 0.867 0.633 CB 1.429 37 residues pruned to eliminate duplicates Z: 51 26.242 2.120 0.723 0.388 0.820 0.620 CB 1.396 51 residues pruned to eliminate duplicates Z: 21 22.180 2.236 0.797 0.437 0.900 0.500 CB 1.464 21 residues pruned to eliminate duplicates Z: 71 32.373 2.144 0.860 0.386 0.843 0.571 CB 1.300 71 residues pruned to eliminate duplicates Z: 24 24.346 2.194 0.838 0.536 0.913 0.565 CB 1.331 24 residues pruned to eliminate duplicates Z: 41 26.307 2.108 0.822 0.395 0.850 0.575 CB 1.423 41 residues pruned to eliminate duplicates Z: 31 25.721 2.199 0.912 0.402 0.900 0.600 CB 1.376 31 residues pruned to eliminate duplicates Z: 35 23.201 2.121 0.740 0.381 0.853 0.588 CB 1.434 35 residues pruned to eliminate duplicates Z: 20 26.830 2.258 0.989 0.490 0.895 0.632 CB 1.547 20 residues pruned to eliminate duplicates Z: 71 36.708 2.173 0.833 0.419 0.857 0.514 CB 1.398 71 residues pruned to eliminate duplicates Z: 65 25.978 2.068 0.682 0.418 0.828 0.562 CB 1.228 65 residues pruned to eliminate duplicates Z: 26 24.127 1.976 0.851 0.518 0.960 0.600 CB 1.351 26 residues pruned to eliminate duplicates Z: 45 27.609 2.223 0.846 0.403 0.795 0.523 CB 1.411 45 residues pruned to eliminate duplicates Z: 21 21.193 2.159 1.070 0.455 0.850 0.700 CB 1.307 21 residues pruned to eliminate duplicates Z: 44 30.837 2.180 0.886 0.462 0.860 0.581 CB 1.381 44 residues pruned to eliminate duplicates Z: 17 19.180 2.210 0.779 0.478 0.938 0.562 CB 1.331 17 residues pruned to eliminate duplicates Z: 60 44.410 2.278 0.861 0.471 0.898 0.559 CB 1.563 60 residues pruned to eliminate duplicates Z: 65 37.706 2.193 0.851 0.454 0.859 0.547 CB 1.417 65 residues pruned to eliminate duplicates Z: 15 13.477 1.866 0.943 0.273 0.929 0.571 CB 1.383 15 residues pruned to eliminate duplicates Z: 30 30.088 2.173 0.962 0.538 0.862 0.621 CB 1.464 30 residues pruned to eliminate duplicates Z: 63 43.851 2.220 0.888 0.495 0.871 0.629 CB 1.533 63 residues pruned to eliminate duplicates Z: 11 17.820 2.154 0.856 0.344 1.000 0.500 C 1.671 11 residues pruned to eliminate duplicates Z: 80 46.381 2.250 0.832 0.461 0.899 0.506 CB 1.466 80 residues pruned to eliminate duplicates Z: 77 50.811 2.283 0.904 0.490 0.895 0.592 CB 1.514 77 residues pruned to eliminate duplicates Z: 61 41.559 2.281 0.790 0.482 0.883 0.483 CB 1.514 61 residues pruned to eliminate duplicates Z: 62 39.782 2.284 0.834 0.418 0.869 0.492 CB 1.525 62 residues pruned to eliminate duplicates Z: 55 37.984 2.303 0.821 0.421 0.852 0.519 CB 1.570 55 residues pruned to eliminate duplicates Z: 27 23.426 2.286 0.742 0.400 0.885 0.423 CB 1.450 27 residues pruned to eliminate duplicates Z: 33 35.033 2.363 0.864 0.494 0.906 0.469 CB 1.561 33 residues pruned to eliminate duplicates Z: 43 20.605 2.111 0.643 0.365 0.810 0.500 CB 1.309 43 residues pruned to eliminate duplicates Z: 72 38.235 2.239 0.800 0.450 0.845 0.493 CB 1.403 72 residues pruned to eliminate duplicates Z: 68 34.099 2.198 0.572 0.509 0.866 0.507 CB 1.379 68 residues pruned to eliminate duplicates Z: 69 39.178 2.248 0.877 0.418 0.838 0.515 CB 1.463 69 residues pruned to eliminate duplicates Z: 63 36.486 2.246 0.696 0.418 0.871 0.484 CB 1.521 63 residues pruned to eliminate duplicates Z: 49 44.031 2.282 0.855 0.493 0.938 0.646 CB 1.612 49 residues pruned to eliminate duplicates Z: 52 35.042 2.294 0.886 0.445 0.824 0.529 CB 1.458 52 residues pruned to eliminate duplicates Z: 29 26.267 2.208 0.840 0.383 0.893 0.500 CB 1.549 29 residues pruned to eliminate duplicates Z: 37 26.158 2.301 0.861 0.453 0.722 0.528 CB 1.480 37 residues pruned to eliminate duplicates Z: 50 35.093 2.199 0.764 0.448 0.918 0.612 CB 1.485 50 residues pruned to eliminate duplicates Z: 60 37.896 2.251 0.852 0.427 0.881 0.458 CB 1.449 60 residues pruned to eliminate duplicates Z: 37 32.674 2.254 0.902 0.418 0.889 0.528 CB 1.557 37 residues pruned to eliminate duplicates Z: 26 22.216 2.260 0.688 0.467 0.800 0.480 CB 1.505 26 residues pruned to eliminate duplicates Z: 47 34.414 2.308 0.702 0.443 0.891 0.457 CB 1.537 47 residues pruned to eliminate duplicates Z: 42 28.811 2.296 0.745 0.415 0.878 0.561 CB 1.397 42 residues pruned to eliminate duplicates Z: 22 25.011 2.131 0.842 0.470 0.952 0.667 CB 1.505 29 residues pruned to eliminate duplicates Z: 50 34.197 2.267 0.760 0.452 0.837 0.531 CB 1.537 50 residues pruned to eliminate duplicates Z: 16 33.130 2.329 1.014 0.573 0.933 0.600 CB 1.821 16 residues pruned to eliminate duplicates Z: 60 41.507 2.293 0.829 0.464 0.898 0.542 CB 1.488 60 residues pruned to eliminate duplicates Z: 50 29.381 2.180 0.713 0.458 0.837 0.531 CB 1.403 50 residues pruned to eliminate duplicates Z: 49 40.000 2.295 0.834 0.487 0.896 0.521 CB 1.551 49 residues pruned to eliminate duplicates Z: 60 34.922 2.209 0.737 0.451 0.847 0.492 CB 1.470 60 residues pruned to eliminate duplicates Z: 36 39.666 2.269 0.988 0.496 0.943 0.657 CB 1.582 36 residues pruned to eliminate duplicates Z: 48 41.594 2.300 0.868 0.460 0.915 0.553 CB 1.607 48 residues pruned to eliminate duplicates Z: 61 43.537 2.247 0.913 0.483 0.883 0.500 CB 1.506 61 residues pruned to eliminate duplicates Z: 36 22.914 1.957 0.894 0.427 0.829 0.400 CB 1.361 36 residues pruned to eliminate duplicates Z: 83 40.490 2.078 0.915 0.475 0.866 0.585 CB 1.331 83 residues pruned to eliminate duplicates Z: 32 38.099 2.314 1.017 0.544 0.903 0.645 CB 1.556 32 residues pruned to eliminate duplicates Z: 61 41.390 2.283 0.907 0.442 0.900 0.517 CB 1.447 61 residues pruned to eliminate duplicates Z: 44 24.898 2.075 0.776 0.449 0.860 0.535 CB 1.262 44 residues pruned to eliminate duplicates Z: 23 27.307 2.148 0.951 0.518 0.955 0.500 CB 1.430 23 residues pruned to eliminate duplicates Z: 34 25.564 2.128 0.793 0.400 0.848 0.485 CB 1.527 34 residues pruned to eliminate duplicates Z: 26 23.602 2.110 0.890 0.505 0.880 0.560 CB 1.338 26 residues pruned to eliminate duplicates Z: 53 29.647 2.156 0.817 0.424 0.808 0.423 CB 1.406 36 residues pruned to eliminate duplicates Z: 6 2.552 1.601 0.756 0.218 0.800 0.200 CA 0.706 6 residues pruned to eliminate duplicates Z: 19 20.609 2.130 0.859 0.453 0.889 0.500 CB 1.448 19 residues pruned to eliminate duplicates Z: 35 32.592 2.265 0.940 0.507 0.882 0.441 CB 1.432 35 residues pruned to eliminate duplicates Z: 36 24.152 2.122 0.765 0.381 0.886 0.343 CB 1.397 36 residues pruned to eliminate duplicates Z: 52 34.677 2.219 0.870 0.423 0.882 0.490 CB 1.436 52 residues pruned to eliminate duplicates Z: 49 37.182 2.245 0.919 0.423 0.896 0.604 CB 1.506 49 residues pruned to eliminate duplicates Z: 41 37.425 2.255 0.981 0.475 0.900 0.500 CB 1.510 41 residues pruned to eliminate duplicates Z: 23 15.361 2.114 0.725 0.373 0.909 0.364 CB 1.132 23 residues pruned to eliminate duplicates Z: 15 10.521 1.978 0.888 0.467 0.643 0.429 CB 1.211 15 residues pruned to eliminate duplicates Z: 19 23.447 2.237 0.899 0.461 0.944 0.556 CB 1.433 19 residues pruned to eliminate duplicates Z: 7 5.919 1.934 -0.003 0.750 0.833 0.500 CB 1.204 Z: 12 12.326 1.910 0.602 0.699 0.909 0.727 CB 1.115 Z: 11 12.535 1.776 0.911 0.710 1.000 0.700 CB 0.965 11 residues pruned to eliminate duplicates Z: 8 13.941 1.934 0.816 0.879 1.000 0.571 CB 1.088 8 residues pruned to eliminate duplicates Z: 10 11.062 1.839 0.684 0.837 1.000 0.667 CB 0.890 10 residues pruned to eliminate duplicates Z: 28 24.868 2.010 0.916 0.555 0.926 0.630 CB 1.272 40 residues pruned to eliminate duplicates Z: 12 15.297 1.897 0.780 0.716 0.909 0.364 CB 1.235 Z: 8 14.045 1.954 0.712 0.865 1.000 0.286 CB 1.162 8 residues pruned to eliminate duplicates Z: 12 13.913 1.843 0.838 0.639 1.000 0.636 CB 1.088 12 residues pruned to eliminate duplicates Z: 19 15.124 1.917 0.653 0.576 0.833 0.556 CB 1.255 19 residues pruned to eliminate duplicates Z: 8 8.693 1.680 0.712 0.545 0.857 0.286 CB 1.275 8 residues pruned to eliminate duplicates Z: 57 34.783 2.116 0.703 0.455 0.893 0.589 CB 1.514 54 residues pruned to eliminate duplicates Z: 6 7.850 1.469 0.591 0.843 1.000 0.800 CA 1.118 6 residues pruned to eliminate duplicates Z: 35 27.732 2.139 0.588 0.425 0.941 0.559 CB 1.608 35 residues pruned to eliminate duplicates Z: 38 27.632 2.071 0.573 0.433 0.946 0.568 CB 1.580 38 residues pruned to eliminate duplicates Z: 57 35.823 2.103 0.815 0.436 0.929 0.554 CB 1.443 57 residues pruned to eliminate duplicates 6 1.915 1.482 0.258 0.218 0.600 0.600 CA 1.066 ? Z: 6 2.653 1.294 1.147 0.303 0.800 0.600 N 0.665 6 residues pruned to eliminate duplicates Z: 57 32.452 2.101 0.673 0.416 0.929 0.500 CB 1.450 57 residues pruned to eliminate duplicates Z: 44 26.148 2.037 0.659 0.414 0.907 0.605 CB 1.423 44 residues pruned to eliminate duplicates Z: 36 27.885 2.127 0.558 0.442 0.971 0.514 CB 1.554 36 residues pruned to eliminate duplicates Z: 36 26.580 2.170 0.617 0.452 0.886 0.514 CB 1.518 36 residues pruned to eliminate duplicates Z: 56 29.507 2.045 0.666 0.378 0.891 0.491 CB 1.492 56 residues pruned to eliminate duplicates Z: 58 31.915 2.065 0.838 0.408 0.860 0.474 CB 1.426 58 residues pruned to eliminate duplicates Z: 37 26.725 2.114 0.656 0.435 0.861 0.611 CB 1.581 37 residues pruned to eliminate duplicates Z: 56 31.608 2.121 0.605 0.416 0.927 0.564 CB 1.473 56 residues pruned to eliminate duplicates Z: 35 26.348 2.143 0.558 0.447 0.912 0.588 CB 1.567 35 residues pruned to eliminate duplicates Z: 39 29.575 2.156 0.636 0.449 0.921 0.500 CB 1.557 39 residues pruned to eliminate duplicates Z: 37 27.465 2.143 0.573 0.446 0.889 0.528 CB 1.615 37 residues pruned to eliminate duplicates Z: 6 2.791 1.639 0.584 0.168 0.800 0.200 CA 0.900 6 residues pruned to eliminate duplicates Z: 56 37.874 2.134 0.776 0.474 0.927 0.600 CB 1.492 56 residues pruned to eliminate duplicates Z: 6 6.990 1.586 0.993 0.411 1.000 0.800 N 1.085 6 residues pruned to eliminate duplicates Z: 57 33.155 2.118 0.756 0.445 0.857 0.679 CB 1.471 57 residues pruned to eliminate duplicates Z: 57 36.364 2.136 0.799 0.465 0.875 0.518 CB 1.498 57 residues pruned to eliminate duplicates Z: 6 4.461 1.694 0.687 0.351 1.000 0.400 CA 0.820 6 residues pruned to eliminate duplicates Z: 55 34.504 2.131 0.693 0.435 0.889 0.593 CB 1.566 55 residues pruned to eliminate duplicates Z: 18 13.804 2.055 0.754 0.382 0.824 0.471 CB 1.279 18 residues pruned to eliminate duplicates Z: 32 18.482 1.810 0.761 0.468 0.871 0.484 CA 1.236 35 residues pruned to eliminate duplicates Z: 6 3.427 1.696 0.592 0.398 0.800 0.200 CA 0.790 6 residues pruned to eliminate duplicates Z: 22 17.239 1.993 0.579 0.517 0.905 0.286 CB 1.299 19 residues pruned to eliminate duplicates Z: 7 3.409 1.619 0.491 0.516 0.833 0.667 CA 0.681 7 residues pruned to eliminate duplicates Z: 22 17.692 2.034 0.527 0.468 0.857 0.476 CA 1.499 24 residues pruned to eliminate duplicates Z: 6 3.000 1.512 0.645 0.364 0.800 0.600 C 0.781 6 residues pruned to eliminate duplicates Z: 34 22.549 2.082 0.536 0.531 0.879 0.424 CB 1.354 51 residues pruned to eliminate duplicates Z: 6 5.609 1.797 0.478 0.395 1.000 0.200 CA 1.055 6 residues pruned to eliminate duplicates Z: 21 18.255 2.027 0.555 0.502 0.900 0.400 CB 1.435 21 residues pruned to eliminate duplicates Z: 36 22.180 2.081 0.563 0.452 0.857 0.457 CB 1.412 36 residues pruned to eliminate duplicates Z: 51 34.375 2.116 0.715 0.500 0.920 0.540 CB 1.457 51 residues pruned to eliminate duplicates Z: 33 24.254 2.134 0.663 0.497 0.875 0.438 CB 1.385 33 residues pruned to eliminate duplicates Z: 12 7.605 1.573 0.302 0.651 1.000 0.455 CB 0.973 7 residues pruned to eliminate duplicates Z: 9 7.147 1.824 0.355 0.770 1.000 0.250 CB 0.805 9 residues pruned to eliminate duplicates Z: 7 6.971 1.724 0.755 0.875 1.000 0.500 CB 0.684 7 residues pruned to eliminate duplicates Z: 11 5.369 1.672 0.253 0.591 0.900 0.200 CB 0.826 11 residues pruned to eliminate duplicates Z: 15 8.528 1.732 0.248 0.608 0.857 0.357 CB 1.111 11 residues pruned to eliminate duplicates Z: 7 6.465 1.650 0.551 0.862 1.000 0.333 CB 0.757 7 residues pruned to eliminate duplicates Z: 38 20.545 1.905 0.605 0.379 0.865 0.514 CB 1.453 38 residues pruned to eliminate duplicates Z: 39 19.584 1.898 0.705 0.327 0.868 0.526 CB 1.367 39 residues pruned to eliminate duplicates Z: 35 19.107 1.982 0.567 0.318 0.882 0.559 CA 1.461 35 residues pruned to eliminate duplicates Z: 20 15.148 1.869 0.713 0.450 0.895 0.474 CB 1.277 22 residues pruned to eliminate duplicates Z: 6 2.001 1.646 0.001 0.209 0.600 0.000 CA 1.277 6 residues pruned to eliminate duplicates Z: 13 9.301 1.880 0.681 0.285 0.833 0.333 CA 1.299 13 residues pruned to eliminate duplicates Z: 36 17.806 1.903 0.650 0.350 0.857 0.457 CB 1.317 110 residues pruned to eliminate duplicates Z: 9 8.014 1.500 1.084 0.539 0.750 0.750 CB 1.163 9 residues pruned to eliminate duplicates Z: 21 21.353 2.042 0.968 0.449 0.900 0.650 CB 1.391 21 residues pruned to eliminate duplicates Z: 12 10.351 1.985 0.739 0.579 0.727 0.636 CB 1.152 12 residues pruned to eliminate duplicates Z: 12 13.026 1.996 0.640 0.582 0.818 0.727 CB 1.355 12 residues pruned to eliminate duplicates Z: 21 19.971 2.056 0.807 0.487 0.850 0.700 CB 1.433 30 residues pruned to eliminate duplicates Z: 12 15.434 2.020 1.042 0.590 0.909 0.455 CB 1.139 12 residues pruned to eliminate duplicates Z: 22 19.182 2.049 0.923 0.447 0.810 0.571 CB 1.386 22 residues pruned to eliminate duplicates Z: 17 10.104 1.966 0.620 0.212 0.812 0.500 CB 1.371 17 residues pruned to eliminate duplicates Z: 38 20.265 1.972 0.666 0.411 0.838 0.568 CB 1.329 38 residues pruned to eliminate duplicates Z: 12 11.702 1.947 0.603 0.314 0.909 0.455 CB 1.526 12 residues pruned to eliminate duplicates Z: 25 18.934 1.968 0.703 0.424 0.917 0.583 CB 1.361 25 residues pruned to eliminate duplicates Z: 15 12.999 2.043 0.716 0.283 0.857 0.571 CB 1.476 15 residues pruned to eliminate duplicates Z: 25 15.200 1.921 0.634 0.351 0.833 0.667 CB 1.394 25 residues pruned to eliminate duplicates Z: 23 19.413 2.032 0.875 0.459 0.864 0.636 CB 1.312 23 residues pruned to eliminate duplicates Z: 15 9.239 1.959 0.533 0.265 0.929 0.571 CB 1.158 15 residues pruned to eliminate duplicates Z: 31 18.167 1.981 0.575 0.415 0.833 0.533 CB 1.394 31 residues pruned to eliminate duplicates Z: 23 15.731 1.938 0.849 0.448 0.818 0.591 CB 1.207 23 residues pruned to eliminate duplicates Z: 35 21.234 2.044 0.592 0.452 0.853 0.529 CB 1.378 35 residues pruned to eliminate duplicates Z: 12 15.961 1.934 1.308 0.445 1.000 0.455 CB 1.142 12 residues pruned to eliminate duplicates Z: 26 17.829 2.055 0.654 0.394 0.920 0.440 CB 1.276 26 residues pruned to eliminate duplicates Z: 16 19.292 1.958 0.872 0.517 0.933 0.467 CB 1.431 16 residues pruned to eliminate duplicates Z: 18 12.853 1.921 0.703 0.462 0.765 0.471 CB 1.295 18 residues pruned to eliminate duplicates Z: 19 19.343 2.034 0.983 0.371 0.889 0.611 CB 1.459 19 residues pruned to eliminate duplicates Z: 21 21.769 2.157 0.814 0.496 0.850 0.550 CB 1.469 21 residues pruned to eliminate duplicates Z: 19 14.747 1.912 0.644 0.390 0.889 0.444 CA 1.397 19 residues pruned to eliminate duplicates Z: 26 25.449 2.148 0.827 0.471 0.920 0.640 CB 1.452 26 residues pruned to eliminate duplicates Z: 41 31.965 2.261 0.865 0.467 0.875 0.625 CB 1.417 41 residues pruned to eliminate duplicates Z: 41 27.619 2.149 0.910 0.486 0.825 0.500 CB 1.308 41 residues pruned to eliminate duplicates Z: 33 27.402 2.264 0.829 0.425 0.875 0.531 CB 1.445 33 residues pruned to eliminate duplicates Z: 45 23.310 2.000 0.730 0.414 0.886 0.568 CB 1.255 45 residues pruned to eliminate duplicates Z: 72 34.411 2.232 0.658 0.409 0.873 0.493 CB 1.391 72 residues pruned to eliminate duplicates Z: 25 28.410 2.206 1.104 0.517 0.875 0.667 CB 1.404 25 residues pruned to eliminate duplicates Z: 12 17.446 2.304 0.809 0.463 0.909 0.545 CB 1.441 12 residues pruned to eliminate duplicates Z: 13 10.755 2.222 0.578 0.360 0.833 0.417 CB 1.235 13 residues pruned to eliminate duplicates Z: 22 29.745 2.294 0.881 0.478 0.905 0.524 CB 1.699 22 residues pruned to eliminate duplicates Z: 24 27.909 2.194 0.921 0.529 0.913 0.565 CB 1.470 24 residues pruned to eliminate duplicates Z: 88 39.304 2.205 0.779 0.431 0.862 0.460 CB 1.339 88 residues pruned to eliminate duplicates Z: 11 12.623 2.056 0.608 0.349 0.900 0.300 CB 1.580 11 residues pruned to eliminate duplicates Z: 24 30.042 2.224 0.924 0.507 0.957 0.652 CB 1.520 24 residues pruned to eliminate duplicates Z: 21 23.184 2.263 0.996 0.316 0.950 0.450 CB 1.480 21 residues pruned to eliminate duplicates Z: 24 27.343 2.234 0.999 0.511 0.870 0.609 CB 1.453 24 residues pruned to eliminate duplicates Z: 71 39.222 2.221 0.730 0.438 0.900 0.471 CB 1.445 71 residues pruned to eliminate duplicates Z: 22 18.383 2.003 1.077 0.410 0.857 0.524 CB 1.237 22 residues pruned to eliminate duplicates Z: 12 14.418 1.893 1.066 0.297 1.000 0.364 C 1.396 12 residues pruned to eliminate duplicates Z: 31 27.610 2.146 1.008 0.476 0.800 0.600 CB 1.499 31 residues pruned to eliminate duplicates Z: 55 34.020 2.247 0.716 0.438 0.870 0.481 CB 1.470 55 residues pruned to eliminate duplicates Z: 61 36.999 2.221 0.828 0.475 0.867 0.517 CB 1.392 61 residues pruned to eliminate duplicates Z: 22 18.989 2.128 0.847 0.392 0.857 0.524 CB 1.379 22 residues pruned to eliminate duplicates Z: 50 33.611 2.201 0.854 0.483 0.878 0.571 CB 1.364 50 residues pruned to eliminate duplicates Z: 71 31.128 2.152 0.713 0.453 0.829 0.543 CB 1.278 71 residues pruned to eliminate duplicates Z: 17 13.495 2.195 0.775 0.465 0.688 0.438 CB 1.305 17 residues pruned to eliminate duplicates Z: 7 11.939 2.309 0.997 0.603 0.667 0.500 CA 1.437 7 residues pruned to eliminate duplicates Z: 43 28.304 2.249 0.584 0.424 0.905 0.524 CB 1.467 43 residues pruned to eliminate duplicates Z: 70 27.363 2.124 0.659 0.366 0.797 0.406 CB 1.355 70 residues pruned to eliminate duplicates Z: 39 24.599 2.190 0.842 0.428 0.789 0.553 CB 1.349 39 residues pruned to eliminate duplicates Z: 38 27.773 2.297 0.890 0.425 0.838 0.622 CB 1.357 38 residues pruned to eliminate duplicates Z: 48 27.263 2.193 0.585 0.420 0.872 0.532 CB 1.425 48 residues pruned to eliminate duplicates Z: 27 25.295 2.255 0.751 0.485 0.846 0.615 CB 1.508 27 residues pruned to eliminate duplicates Z: 78 32.104 2.171 0.675 0.403 0.831 0.455 CB 1.340 78 residues pruned to eliminate duplicates Z: 61 38.052 2.207 0.776 0.427 0.917 0.467 CB 1.475 61 residues pruned to eliminate duplicates Z: 68 37.180 2.239 0.741 0.448 0.881 0.552 CB 1.395 68 residues pruned to eliminate duplicates Z: 28 23.079 2.258 0.717 0.405 0.852 0.370 CB 1.486 28 residues pruned to eliminate duplicates Z: 43 30.805 2.314 0.694 0.468 0.833 0.429 CB 1.504 43 residues pruned to eliminate duplicates Z: 101 42.219 2.128 0.768 0.452 0.870 0.500 CB 1.355 109 residues pruned to eliminate duplicates Z: 41 31.594 2.270 0.772 0.463 0.850 0.475 CB 1.518 41 residues pruned to eliminate duplicates Z: 65 34.744 2.098 0.788 0.468 0.859 0.578 CB 1.391 65 residues pruned to eliminate duplicates Z: 49 30.904 2.205 0.767 0.447 0.812 0.500 CB 1.488 49 residues pruned to eliminate duplicates Z: 54 38.477 2.275 0.904 0.485 0.887 0.585 CB 1.396 54 residues pruned to eliminate duplicates Z: 50 32.062 2.194 0.785 0.439 0.837 0.408 CB 1.489 50 residues pruned to eliminate duplicates Z: 35 29.655 2.221 0.946 0.470 0.824 0.500 CB 1.473 35 residues pruned to eliminate duplicates Z: 35 27.950 2.134 0.871 0.478 0.853 0.471 CB 1.439 35 residues pruned to eliminate duplicates Z: 42 33.583 2.268 0.765 0.498 0.878 0.610 CB 1.495 42 residues pruned to eliminate duplicates Z: 34 30.057 2.206 0.789 0.461 0.939 0.455 CB 1.468 34 residues pruned to eliminate duplicates Z: 42 30.467 2.224 0.862 0.448 0.854 0.659 CB 1.419 42 residues pruned to eliminate duplicates Z: 40 36.491 2.277 0.770 0.486 0.949 0.564 CB 1.549 40 residues pruned to eliminate duplicates Z: 32 36.073 2.311 1.001 0.565 0.903 0.548 CB 1.458 32 residues pruned to eliminate duplicates Z: 27 23.593 2.281 0.775 0.467 0.846 0.500 CB 1.397 27 residues pruned to eliminate duplicates Z: 28 28.476 2.257 0.878 0.511 0.926 0.444 CB 1.381 28 residues pruned to eliminate duplicates Z: 28 31.637 2.279 0.926 0.507 0.889 0.667 CB 1.549 28 residues pruned to eliminate duplicates Z: 32 23.201 2.162 0.673 0.430 0.871 0.452 CB 1.422 32 residues pruned to eliminate duplicates Z: 30 26.445 2.279 0.808 0.521 0.862 0.621 CB 1.354 30 residues pruned to eliminate duplicates Z: 28 28.025 2.276 0.863 0.479 0.889 0.556 CB 1.461 28 residues pruned to eliminate duplicates Z: 20 13.992 2.140 0.634 0.429 0.789 0.421 CB 1.252 20 residues pruned to eliminate duplicates Z: 52 25.549 2.160 0.596 0.420 0.843 0.490 CB 1.338 52 residues pruned to eliminate duplicates Z: 55 35.413 2.255 0.880 0.470 0.833 0.556 CB 1.406 55 residues pruned to eliminate duplicates Z: 28 27.618 2.249 0.955 0.488 0.889 0.556 CB 1.376 28 residues pruned to eliminate duplicates Z: 28 32.604 2.263 1.070 0.514 0.926 0.667 CB 1.427 28 residues pruned to eliminate duplicates Z: 14 9.995 2.072 0.776 0.260 0.846 0.462 CB 1.171 14 residues pruned to eliminate duplicates Z: 16 13.852 2.059 1.028 0.294 0.867 0.400 CB 1.245 16 residues pruned to eliminate duplicates Z: 44 32.929 2.201 0.959 0.459 0.860 0.605 CB 1.411 44 residues pruned to eliminate duplicates Z: 41 38.683 2.267 0.994 0.493 0.925 0.550 CB 1.473 41 residues pruned to eliminate duplicates Z: 59 40.075 2.289 0.801 0.472 0.897 0.603 CB 1.465 59 residues pruned to eliminate duplicates Z: 15 7.668 1.699 0.384 0.488 0.857 0.357 CB 1.030 Z: 9 9.260 1.903 0.430 0.746 1.000 0.625 CB 0.965 11 residues pruned to eliminate duplicates Z: 8 12.258 1.857 0.841 0.901 1.000 0.857 CB 0.967 7 residues pruned to eliminate duplicates Z: 8 11.301 1.849 0.719 0.899 1.000 1.000 CB 0.961 8 residues pruned to eliminate duplicates Z: 8 12.888 1.820 0.802 0.893 1.000 1.000 CB 1.066 8 residues pruned to eliminate duplicates Z: 9 10.077 1.710 0.835 0.845 0.875 0.750 CB 0.965 9 residues pruned to eliminate duplicates Z: 7 12.030 1.914 0.992 0.724 0.833 0.667 CB 1.262 7 residues pruned to eliminate duplicates Z: 7 15.925 1.890 0.967 0.897 1.000 0.833 CB 1.251 7 residues pruned to eliminate duplicates Z: 11 9.104 1.739 0.656 0.716 0.800 0.700 CB 1.028 11 residues pruned to eliminate duplicates 363 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 28 D: 101 E: 17 F: 68 G: 10 H: 42 I: 54 J: 29 CC for partial structure against native data = 33.52 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 3 used as input for final density modification = 0.300, Contrast = 0.430, Connect. = 0.675 for dens.mod. cycle 1 = 0.300, Contrast = 0.494, Connect. = 0.706 for dens.mod. cycle 2 = 0.300, Contrast = 0.573, Connect. = 0.743 for dens.mod. cycle 3 = 0.300, Contrast = 0.577, Connect. = 0.746 for dens.mod. cycle 4 = 0.300, Contrast = 0.583, Connect. = 0.749 for dens.mod. cycle 5 = 0.300, Contrast = 0.585, Connect. = 0.751 for dens.mod. cycle 6 = 0.300, Contrast = 0.588, Connect. = 0.753 for dens.mod. cycle 7 = 0.300, Contrast = 0.588, Connect. = 0.755 for dens.mod. cycle 8 = 0.300, Contrast = 0.588, Connect. = 0.756 for dens.mod. cycle 9 = 0.300, Contrast = 0.588, Connect. = 0.757 for dens.mod. cycle 10 TimeTaking 138.1