null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 22:04:19 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: ./2nuj-2.0-parrot-noncs/2nuj-2.0-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2nuj-2.0-parrot-noncs/2nuj-2.0-parrot-noncs.ins Phases from ./2nuj-2.0-parrot-noncs/2nuj-2.0-parrot-noncs.phi Native data from ./2nuj-2.0-parrot-noncs/2nuj-2.0-parrot-noncs.hkl Listing output to ./2nuj-2.0-parrot-noncs/2nuj-2.0-parrot-noncs.lst Phases output to ./2nuj-2.0-parrot-noncs/2nuj-2.0-parrot-noncs.phs Poly-Ala trace output to ./2nuj-2.0-parrot-noncs/2nuj-2.0-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 41 2 2 Allowed origin shift code: 9 32500 Reflections read from file ./2nuj-2.0-parrot-noncs/2nuj-2.0-parrot-noncs.phi 32500 Reflections read from file ./2nuj-2.0-parrot-noncs/2nuj-2.0-parrot-noncs.hkl 32500 Unique data, highest resolution = 2.000 Angstroms Anisotropic scaling: intensities multiplied by 0.000077h^2 +0.000077k^2 -0.000027l^2 +0.000000kl +0.000000hl +0.000000hk 231 Reflections with d > 2.200 and 0 in range 2.200 > d > 2.000 added Density sharpening factor set to 0.75 Fourier grid = 128 x 128 x 29 0.000 <= z <= 0.125 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.715 = 0.252, Contrast = 0.122, Connect. = 0.497 for dens.mod. cycle 1 = 0.281, Contrast = 0.300, Connect. = 0.540 for dens.mod. cycle 2 = 0.300, Contrast = 0.465, Connect. = 0.609 for dens.mod. cycle 3 = 0.300, Contrast = 0.580, Connect. = 0.650 for dens.mod. cycle 4 = 0.300, Contrast = 0.667, Connect. = 0.683 for dens.mod. cycle 5 = 0.300, Contrast = 0.721, Connect. = 0.703 for dens.mod. cycle 6 = 0.300, Contrast = 0.753, Connect. = 0.715 for dens.mod. cycle 7 = 0.300, Contrast = 0.773, Connect. = 0.723 for dens.mod. cycle 8 = 0.300, Contrast = 0.785, Connect. = 0.729 for dens.mod. cycle 9 = 0.300, Contrast = 0.795, Connect. = 0.734 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2256 peaks > 0.5 sigma used to seed fragment search Space for about 510 unique residues taking solvent into account 353 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 23 20.544 1.785 0.491 0.921 1.000 1.000 CA 1.159 B: 21 26.226 1.933 0.587 0.915 1.000 0.950 CB 1.351 C: 11 8.490 1.851 0.584 0.252 0.800 0.600 CB 1.521 D: 23 24.860 1.802 0.639 0.918 1.000 0.773 CA 1.265 23 residues pruned to eliminate duplicates E: 21 22.062 1.963 0.412 0.896 0.950 0.800 CB 1.341 21 residues pruned to eliminate duplicates F: 13 15.205 1.974 0.594 0.605 0.917 0.417 CB 1.377 9 residues pruned to eliminate duplicates G: 23 23.152 1.784 0.677 0.887 1.000 0.682 CA 1.190 22 residues pruned to eliminate duplicates H: 23 17.627 1.769 0.294 0.929 1.000 0.909 CA 1.149 23 residues pruned to eliminate duplicates I: 18 22.073 1.901 0.591 0.905 0.941 0.824 CB 1.338 18 residues pruned to eliminate duplicates J: 27 28.022 1.888 0.981 0.560 0.962 0.769 CA 1.442 K: 19 21.217 1.838 0.991 0.579 0.944 0.722 CB 1.341 18 residues pruned to eliminate duplicates L: 11 14.271 1.954 0.271 0.893 1.000 0.800 CB 1.304 11 residues pruned to eliminate duplicates M: 22 30.274 1.912 0.897 0.894 1.000 0.762 CB 1.306 22 residues pruned to eliminate duplicates N: 13 21.229 1.909 1.228 0.545 0.917 0.917 CA 1.504 O: 12 13.012 1.757 0.307 0.889 0.909 0.727 CA 1.353 12 residues pruned to eliminate duplicates P: 14 7.627 1.619 0.369 0.472 0.769 0.692 CA 1.277 Q: 7 11.380 1.741 0.351 0.874 1.000 1.000 CA 1.437 R: 23 19.007 1.833 1.030 0.432 0.909 0.500 CB 1.286 13 residues pruned to eliminate duplicates S: 18 18.877 1.924 1.103 0.420 0.882 0.588 CB 1.394 18 residues pruned to eliminate duplicates T: 20 20.606 1.843 1.188 0.488 0.895 0.684 CA 1.325 20 residues pruned to eliminate duplicates U: 27 25.082 1.874 0.872 0.540 0.962 0.654 CA 1.403 27 residues pruned to eliminate duplicates V: 23 18.579 1.715 1.107 0.423 0.909 0.636 CB 1.306 23 residues pruned to eliminate duplicates W: 11 10.232 1.521 0.764 0.659 0.900 0.400 CA 1.156 9 residues pruned to eliminate duplicates X: 16 18.613 1.816 0.872 0.647 0.933 0.667 CA 1.321 16 residues pruned to eliminate duplicates Y: 23 20.583 1.824 0.394 0.924 1.000 0.955 CA 1.212 23 residues pruned to eliminate duplicates Z: 13 13.841 1.814 0.817 0.430 1.000 0.750 CB 1.303 Z: 13 15.105 1.880 0.572 0.488 1.000 0.583 CA 1.493 Z: 22 19.713 1.866 0.454 0.867 0.905 0.810 CB 1.282 22 residues pruned to eliminate duplicates Z: 10 8.372 1.756 0.157 0.755 0.889 0.778 CB 1.231 Z: 11 17.980 1.812 0.731 0.855 1.000 0.500 CA 1.337 11 residues pruned to eliminate duplicates Z: 15 13.470 1.827 0.960 0.448 0.857 0.571 CB 1.237 14 residues pruned to eliminate duplicates Z: 21 18.636 1.754 0.364 0.898 1.000 0.800 CA 1.245 21 residues pruned to eliminate duplicates Z: 11 12.445 1.783 0.678 0.703 0.900 0.900 CB 1.215 8 residues pruned to eliminate duplicates Z: 25 19.279 1.808 0.926 0.392 0.917 0.625 CB 1.382 25 residues pruned to eliminate duplicates Z: 28 25.403 1.848 1.004 0.557 0.963 0.852 CA 1.297 28 residues pruned to eliminate duplicates Z: 20 13.297 1.699 0.777 0.431 0.895 0.684 CB 1.213 15 residues pruned to eliminate duplicates Z: 9 9.682 1.874 0.119 0.830 1.000 0.875 CA 1.227 9 residues pruned to eliminate duplicates Z: 19 13.224 1.772 0.726 0.456 0.944 0.500 CB 1.128 19 residues pruned to eliminate duplicates Z: 9 10.589 1.623 0.518 0.887 1.000 0.500 CB 1.096 7 residues pruned to eliminate duplicates Z: 8 3.651 1.650 -0.102 0.433 0.857 0.571 CA 1.165 Z: 12 8.761 1.617 0.602 0.831 1.000 0.727 CB 0.766 Z: 17 12.960 1.746 1.044 0.485 0.938 0.688 CB 0.983 Z: 26 23.762 1.841 1.008 0.543 0.920 0.720 CA 1.340 26 residues pruned to eliminate duplicates Z: 8 8.076 1.830 0.061 0.863 0.857 0.857 CB 1.346 8 residues pruned to eliminate duplicates Z: 9 8.453 1.726 0.338 0.694 0.875 0.500 CA 1.239 8 residues pruned to eliminate duplicates Z: 16 13.844 1.686 0.805 0.611 0.867 0.667 CB 1.219 16 residues pruned to eliminate duplicates Z: 15 9.577 1.620 0.707 0.310 0.857 0.500 CA 1.334 15 residues pruned to eliminate duplicates Z: 19 13.033 1.790 0.879 0.416 0.833 0.500 CB 1.196 15 residues pruned to eliminate duplicates Z: 14 13.046 1.823 0.707 0.588 0.846 0.769 CB 1.263 14 residues pruned to eliminate duplicates Z: 8 6.453 1.644 0.532 0.512 0.857 0.429 CA 1.117 8 residues pruned to eliminate duplicates Z: 26 25.051 1.861 0.684 0.758 1.000 0.720 CA 1.271 25 residues pruned to eliminate duplicates Z: 21 30.944 1.950 0.815 0.931 0.950 0.800 CB 1.438 21 residues pruned to eliminate duplicates Z: 18 22.947 1.928 1.153 0.460 0.941 0.765 CB 1.484 18 residues pruned to eliminate duplicates Z: 7 9.309 1.557 0.794 0.654 1.000 0.667 CA 1.178 Z: 9 11.525 1.569 0.529 0.866 1.000 0.875 CB 1.243 9 residues pruned to eliminate duplicates Z: 8 10.127 1.888 0.231 0.774 1.000 0.714 CA 1.292 8 residues pruned to eliminate duplicates Z: 15 9.597 1.563 0.564 0.573 0.857 0.714 CA 1.141 Z: 8 2.102 1.460 0.158 0.276 0.571 0.286 CA 1.059 8 residues pruned to eliminate duplicates Z: 12 4.006 1.461 0.272 0.217 0.818 0.545 CB 1.108 10 residues pruned to eliminate duplicates Z: 22 24.125 1.913 0.446 0.876 0.952 0.857 CA 1.451 22 residues pruned to eliminate duplicates Z: 12 15.500 1.917 0.913 0.490 0.909 0.909 CB 1.415 12 residues pruned to eliminate duplicates Z: 11 6.173 1.664 0.822 0.687 0.900 0.800 CB 0.603 7 residues pruned to eliminate duplicates Z: 8 4.265 1.500 0.182 0.675 1.000 0.714 CB 0.774 Z: 21 30.122 1.958 0.872 0.920 1.000 0.600 CB 1.294 21 residues pruned to eliminate duplicates Z: 12 9.540 1.569 0.536 0.826 0.909 0.636 CB 0.991 3 residues pruned to eliminate duplicates Z: 36 18.165 1.793 0.608 0.448 0.829 0.514 CA 1.356 28 residues pruned to eliminate duplicates Z: 19 24.864 1.882 0.800 0.929 1.000 0.667 CA 1.211 19 residues pruned to eliminate duplicates Z: 28 25.364 1.844 1.059 0.538 0.963 0.704 CA 1.286 28 residues pruned to eliminate duplicates Z: 9 10.746 1.829 0.175 0.855 1.000 0.875 CA 1.304 9 residues pruned to eliminate duplicates Z: 10 4.228 1.349 0.551 0.276 1.000 0.444 CB 0.868 7 residues pruned to eliminate duplicates Z: 18 7.980 1.598 0.719 0.320 0.647 0.353 CB 1.328 18 residues pruned to eliminate duplicates Z: 6 6.754 1.538 0.938 0.587 0.800 0.400 N 1.165 6 residues pruned to eliminate duplicates Z: 8 6.851 1.428 0.742 0.669 1.000 0.571 CA 0.891 Z: 22 22.044 1.869 0.789 0.742 0.857 0.619 CA 1.351 22 residues pruned to eliminate duplicates Z: 6 6.545 1.618 0.892 0.557 1.000 0.600 CB 0.905 6 residues pruned to eliminate duplicates Z: 8 8.533 1.600 0.647 0.578 1.000 0.571 CA 1.135 8 residues pruned to eliminate duplicates Z: 6 5.428 1.647 0.031 0.714 1.000 0.600 CB 1.177 6 residues pruned to eliminate duplicates Z: 16 9.614 1.585 0.452 0.604 0.933 0.600 CB 1.047 16 residues pruned to eliminate duplicates Z: 22 19.997 1.864 0.519 0.836 0.905 0.762 CB 1.276 22 residues pruned to eliminate duplicates Z: 9 3.586 1.427 0.059 0.381 0.875 0.750 CB 1.089 Z: 6 6.506 1.663 0.515 0.585 1.000 0.400 N 1.064 Z: 13 10.393 1.948 0.432 0.598 0.750 0.750 CB 1.307 13 residues pruned to eliminate duplicates Z: 26 17.134 1.884 0.674 0.475 0.840 0.480 CB 1.327 26 residues pruned to eliminate duplicates Z: 29 25.390 1.822 1.077 0.523 0.929 0.643 CA 1.334 29 residues pruned to eliminate duplicates Z: 11 9.719 1.658 0.995 0.531 0.900 0.400 CA 1.002 11 residues pruned to eliminate duplicates Z: 22 25.855 1.850 0.868 0.939 0.952 0.667 CA 1.191 22 residues pruned to eliminate duplicates Z: 18 11.486 1.701 0.577 0.508 0.941 0.824 CA 1.095 15 residues pruned to eliminate duplicates Z: 23 19.584 1.771 0.563 0.886 0.955 0.636 CA 1.140 23 residues pruned to eliminate duplicates Z: 8 5.191 1.729 0.636 0.256 0.857 0.286 CB 1.071 Z: 10 4.791 1.507 0.454 0.325 0.889 0.333 CB 0.995 Z: 28 24.364 1.840 0.935 0.556 0.963 0.667 CA 1.295 28 residues pruned to eliminate duplicates Z: 19 14.912 1.743 0.683 0.612 0.889 0.556 CA 1.211 17 residues pruned to eliminate duplicates Z: 8 3.599 1.682 0.468 0.445 0.857 0.857 CB 0.681 8 residues pruned to eliminate duplicates Z: 8 9.481 1.534 0.300 0.893 1.000 0.857 CA 1.291 8 residues pruned to eliminate duplicates Z: 22 13.779 1.740 0.827 0.380 0.857 0.524 CA 1.255 48 residues pruned to eliminate duplicates Z: 18 17.878 1.820 1.157 0.437 0.882 0.706 CB 1.336 Z: 20 6.986 1.637 0.386 0.318 0.737 0.526 CB 1.172 11 residues pruned to eliminate duplicates Z: 11 6.594 1.674 0.429 0.466 0.800 0.800 CA 1.127 11 residues pruned to eliminate duplicates Z: 17 15.647 1.820 0.746 0.572 0.938 0.688 CA 1.225 17 residues pruned to eliminate duplicates Z: 9 12.914 1.859 0.429 0.827 1.000 0.875 CA 1.295 9 residues pruned to eliminate duplicates Z: 8 8.481 1.633 0.514 0.818 1.000 0.857 CB 0.983 8 residues pruned to eliminate duplicates Z: 9 10.705 1.843 0.615 0.460 1.000 0.500 CB 1.325 23 residues pruned to eliminate duplicates Z: 15 14.361 1.651 0.848 0.519 0.857 0.429 CA 1.440 15 residues pruned to eliminate duplicates Z: 22 18.821 1.818 0.398 0.922 1.000 0.905 CA 1.136 22 residues pruned to eliminate duplicates Z: 22 17.756 1.855 0.348 0.849 0.905 0.810 CA 1.270 22 residues pruned to eliminate duplicates Z: 7 5.610 1.595 -0.062 0.669 1.000 0.833 CB 1.309 7 residues pruned to eliminate duplicates Z: 12 15.316 1.793 1.199 0.481 1.000 0.727 CB 1.194 20 residues pruned to eliminate duplicates Z: 8 3.437 1.391 0.022 0.476 1.000 0.857 CB 0.936 Z: 22 19.971 1.822 0.477 0.850 1.000 0.667 CB 1.200 22 residues pruned to eliminate duplicates Z: 23 12.407 1.616 0.384 0.505 0.909 0.500 CB 1.294 19 residues pruned to eliminate duplicates Z: 22 26.476 1.884 0.536 0.922 1.000 0.810 CB 1.405 21 residues pruned to eliminate duplicates Z: 17 16.583 1.788 0.842 0.550 0.938 0.875 CB 1.279 18 residues pruned to eliminate duplicates Z: 19 12.723 1.818 0.472 0.473 0.889 0.778 CA 1.296 19 residues pruned to eliminate duplicates Z: 12 7.883 1.794 0.402 0.453 0.909 0.636 CB 1.091 12 residues pruned to eliminate duplicates Z: 9 9.239 1.563 0.360 0.886 1.000 0.875 CB 1.109 9 residues pruned to eliminate duplicates 6 1.615 1.263 0.542 0.150 0.800 0.200 CB 0.714 ? Z: 7 5.310 1.415 1.096 0.464 0.667 0.667 CA 1.138 10 residues pruned to eliminate duplicates Z: 6 9.482 1.836 0.797 0.717 1.000 0.800 CB 1.056 6 residues pruned to eliminate duplicates Z: 10 8.102 1.625 0.751 0.817 1.000 0.778 CB 0.721 10 residues pruned to eliminate duplicates Z: 6 5.210 1.548 0.649 0.453 1.000 1.000 CB 0.958 3 residues pruned to eliminate duplicates Z: 11 9.588 1.648 0.698 0.807 1.000 0.800 CB 0.829 12 residues pruned to eliminate duplicates Z: 8 6.950 1.754 0.577 0.286 0.857 0.429 CB 1.409 8 residues pruned to eliminate duplicates 6 1.732 1.174 0.193 0.482 0.600 0.400 CB 0.939 ? Z: 9 5.490 1.411 0.125 0.654 1.000 0.500 N 1.059 7 residues pruned to eliminate duplicates Z: 21 25.783 1.960 0.542 0.896 0.950 0.850 CB 1.438 22 residues pruned to eliminate duplicates Z: 20 22.845 1.954 0.541 0.886 0.947 0.842 CB 1.326 20 residues pruned to eliminate duplicates Z: 6 2.455 1.335 0.526 0.296 0.800 0.800 O 0.846 Z: 8 3.630 1.486 0.036 0.491 0.857 0.143 O 1.049 Z: 6 3.116 1.509 0.237 0.517 0.800 0.600 CB 0.917 Z: 22 24.645 1.900 0.577 0.882 0.952 0.857 CB 1.364 22 residues pruned to eliminate duplicates Z: 9 4.308 1.588 -0.164 0.686 0.750 0.750 CB 1.290 Z: 10 9.521 1.655 0.768 0.904 1.000 1.000 CB 0.773 9 residues pruned to eliminate duplicates Z: 39 23.856 1.756 0.829 0.584 0.947 0.474 CB 1.173 33 residues pruned to eliminate duplicates Z: 35 25.372 1.924 0.892 0.403 0.941 0.588 CB 1.405 27 residues pruned to eliminate duplicates Z: 13 7.954 1.756 0.493 0.353 0.917 0.750 CB 1.120 13 residues pruned to eliminate duplicates Z: 19 12.075 1.726 0.502 0.509 0.833 0.444 CB 1.306 19 residues pruned to eliminate duplicates Z: 8 12.733 1.888 0.631 0.810 0.857 0.286 CB 1.392 8 residues pruned to eliminate duplicates Z: 22 30.045 1.933 0.806 0.912 1.000 0.810 CB 1.330 22 residues pruned to eliminate duplicates Z: 7 5.638 1.802 -0.068 0.839 0.833 0.667 CB 1.229 7 residues pruned to eliminate duplicates Z: 8 6.167 1.414 0.201 0.795 1.000 1.000 O 1.060 8 residues pruned to eliminate duplicates Z: 11 12.267 1.828 0.858 0.531 0.900 0.700 CB 1.230 11 residues pruned to eliminate duplicates Z: 9 5.255 1.327 0.725 0.361 1.000 0.500 C 0.943 Z: 10 9.417 1.824 0.728 0.454 0.778 0.667 N 1.342 10 residues pruned to eliminate duplicates Z: 10 8.501 1.679 0.324 0.465 1.000 0.444 CA 1.321 10 residues pruned to eliminate duplicates Z: 15 13.562 1.705 1.120 0.338 0.857 0.571 O 1.396 15 residues pruned to eliminate duplicates Z: 18 13.938 1.680 0.688 0.470 0.882 0.765 CB 1.393 19 residues pruned to eliminate duplicates Z: 24 14.071 1.734 0.597 0.562 0.870 0.696 CA 1.147 24 residues pruned to eliminate duplicates Z: 18 13.600 1.728 0.622 0.551 0.941 0.824 CA 1.190 18 residues pruned to eliminate duplicates Z: 16 19.702 1.851 0.597 0.667 1.000 0.400 CA 1.475 16 residues pruned to eliminate duplicates Z: 13 6.903 1.727 0.749 0.326 0.750 0.417 CB 1.064 13 residues pruned to eliminate duplicates Z: 9 8.849 1.694 0.303 0.765 1.000 0.875 CA 1.120 9 residues pruned to eliminate duplicates Z: 7 10.539 1.964 0.418 0.832 0.833 0.333 CB 1.392 7 residues pruned to eliminate duplicates Z: 7 9.552 1.564 0.677 0.804 1.000 1.000 CA 1.140 8 residues pruned to eliminate duplicates Z: 11 11.452 1.792 0.379 0.868 1.000 1.000 CA 1.072 11 residues pruned to eliminate duplicates Z: 22 23.259 1.903 0.605 0.868 0.905 0.762 CB 1.343 22 residues pruned to eliminate duplicates Z: 17 11.331 1.607 0.679 0.532 0.938 0.562 CA 1.086 17 residues pruned to eliminate duplicates Z: 9 5.296 1.502 0.450 0.470 0.875 0.500 CA 1.013 9 residues pruned to eliminate duplicates Z: 6 2.960 1.557 0.202 0.446 0.800 0.400 CB 0.934 6 residues pruned to eliminate duplicates Z: 8 10.117 1.810 0.567 0.412 1.000 0.571 CA 1.478 8 residues pruned to eliminate duplicates Z: 19 12.924 1.661 0.658 0.408 0.944 0.667 CA 1.290 19 residues pruned to eliminate duplicates Z: 12 9.380 1.631 0.681 0.743 0.909 0.818 CB 0.913 11 residues pruned to eliminate duplicates Z: 6 2.242 1.429 0.282 0.233 0.800 0.400 O 0.933 6 residues pruned to eliminate duplicates Z: 13 16.272 1.860 0.874 0.493 1.000 0.667 CB 1.357 13 residues pruned to eliminate duplicates Z: 22 20.605 1.836 0.612 0.893 1.000 0.810 CA 1.091 22 residues pruned to eliminate duplicates Z: 13 8.143 1.748 0.579 0.706 1.000 0.500 CB 0.706 17 residues pruned to eliminate duplicates Z: 37 26.822 1.830 0.812 0.626 0.944 0.611 CA 1.267 37 residues pruned to eliminate duplicates Z: 14 13.284 1.465 0.997 0.878 0.923 0.615 CA 0.990 16 residues pruned to eliminate duplicates Z: 7 7.771 1.963 -0.018 0.690 1.000 0.833 CA 1.383 7 residues pruned to eliminate duplicates Z: 16 13.641 1.740 0.851 0.565 0.933 0.600 CB 1.100 16 residues pruned to eliminate duplicates Z: 11 9.009 1.609 0.667 0.899 1.000 0.800 CB 0.759 12 residues pruned to eliminate duplicates Z: 22 22.227 1.806 0.596 0.855 1.000 0.667 CA 1.242 22 residues pruned to eliminate duplicates Z: 9 7.855 1.415 0.544 0.820 0.875 0.500 CA 1.101 9 residues pruned to eliminate duplicates Z: 20 10.978 1.785 0.460 0.438 0.947 0.632 CA 1.088 20 residues pruned to eliminate duplicates Z: 16 13.779 1.721 0.823 0.652 1.000 0.667 CA 0.985 16 residues pruned to eliminate duplicates Z: 9 4.200 1.485 0.214 0.239 0.875 0.500 C 1.272 6 residues pruned to eliminate duplicates Z: 6 6.741 1.444 0.994 0.497 1.000 0.400 CB 1.051 6 residues pruned to eliminate duplicates Z: 50 25.090 1.737 0.734 0.503 0.959 0.673 CA 1.237 49 residues pruned to eliminate duplicates Z: 6 2.654 1.597 0.752 0.428 0.600 0.400 CB 0.762 6 residues pruned to eliminate duplicates Z: 12 10.040 1.857 0.731 0.410 0.818 0.545 CB 1.264 21 residues pruned to eliminate duplicates Z: 7 2.755 1.300 -0.019 0.526 0.833 0.833 CB 1.032 Z: 16 12.431 1.674 0.800 0.522 0.933 0.667 CB 1.117 16 residues pruned to eliminate duplicates Z: 11 15.177 1.727 0.857 0.701 1.000 0.800 CA 1.246 11 residues pruned to eliminate duplicates Z: 11 9.029 1.698 0.508 0.471 0.900 0.500 CB 1.276 11 residues pruned to eliminate duplicates 276 residues left after pruning, divided into chains as follows: A: 13 B: 59 C: 43 D: 45 E: 15 F: 19 G: 16 H: 19 I: 47 CC for partial structure against native data = 37.92 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.547, Connect. = 0.686 for dens.mod. cycle 1 = 0.300, Contrast = 0.657, Connect. = 0.727 for dens.mod. cycle 2 = 0.300, Contrast = 0.786, Connect. = 0.761 for dens.mod. cycle 3 = 0.300, Contrast = 0.809, Connect. = 0.767 for dens.mod. cycle 4 = 0.300, Contrast = 0.828, Connect. = 0.770 for dens.mod. cycle 5 = 0.300, Contrast = 0.835, Connect. = 0.772 for dens.mod. cycle 6 = 0.300, Contrast = 0.840, Connect. = 0.774 for dens.mod. cycle 7 = 0.300, Contrast = 0.841, Connect. = 0.776 for dens.mod. cycle 8 = 0.300, Contrast = 0.843, Connect. = 0.777 for dens.mod. cycle 9 = 0.300, Contrast = 0.842, Connect. = 0.778 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1711 peaks > 0.5 sigma used to seed fragment search Space for about 510 unique residues taking solvent into account 379 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 23 24.856 2.261 0.192 0.848 0.955 0.727 CA 1.527 B: 24 41.295 2.244 0.585 0.915 1.000 0.609 CA 1.711 23 residues pruned to eliminate duplicates C: 24 40.263 2.281 0.552 0.923 1.000 0.783 CA 1.667 24 residues pruned to eliminate duplicates D: 23 29.016 2.324 0.471 0.839 0.864 0.727 CA 1.564 23 residues pruned to eliminate duplicates E: 19 45.880 2.271 1.075 0.904 0.944 0.611 CA 1.730 19 residues pruned to eliminate duplicates F: 22 40.319 2.231 0.800 0.939 1.000 0.810 CA 1.522 G: 47 38.018 2.062 0.888 0.466 0.935 0.609 CB 1.595 H: 17 46.871 2.403 0.866 0.908 1.000 0.688 CA 1.857 17 residues pruned to eliminate duplicates I: 25 37.263 2.237 1.115 0.507 0.958 0.750 CA 1.666 J: 24 32.998 2.208 0.498 0.904 0.957 0.739 CA 1.549 23 residues pruned to eliminate duplicates K: 68 53.135 2.193 0.851 0.523 0.970 0.687 CB 1.613 25 residues pruned to eliminate duplicates L: 23 38.186 2.290 0.673 0.874 0.955 0.773 CA 1.621 23 residues pruned to eliminate duplicates M: 47 47.431 2.159 0.980 0.567 0.935 0.717 CA 1.641 29 residues pruned to eliminate duplicates N: 53 52.087 2.190 0.879 0.545 0.981 0.635 CB 1.712 53 residues pruned to eliminate duplicates O: 21 43.309 2.306 1.044 0.893 0.950 0.550 CA 1.553 21 residues pruned to eliminate duplicates P: 23 33.947 2.255 0.709 0.849 0.955 0.727 CA 1.458 23 residues pruned to eliminate duplicates Q: 30 36.977 2.175 1.091 0.520 0.931 0.690 CA 1.591 30 residues pruned to eliminate duplicates R: 52 46.357 2.138 1.019 0.501 0.941 0.686 CA 1.597 47 residues pruned to eliminate duplicates S: 21 20.358 2.031 0.982 0.398 0.900 0.550 CB 1.399 21 residues pruned to eliminate duplicates T: 26 27.319 2.167 1.114 0.397 0.880 0.480 CA 1.512 26 residues pruned to eliminate duplicates U: 22 34.432 2.420 0.395 0.899 0.952 0.857 CA 1.670 22 residues pruned to eliminate duplicates V: 22 36.725 2.233 0.734 0.865 0.952 0.714 CA 1.592 22 residues pruned to eliminate duplicates W: 21 43.892 2.256 1.018 0.931 0.900 0.700 CB 1.674 21 residues pruned to eliminate duplicates X: 23 38.681 2.185 0.890 0.912 0.955 0.864 CA 1.482 23 residues pruned to eliminate duplicates Y: 21 29.518 2.061 1.052 0.560 0.900 0.650 CB 1.636 21 residues pruned to eliminate duplicates Z: 21 52.238 2.444 0.754 0.924 1.000 0.650 CB 1.912 21 residues pruned to eliminate duplicates Z: 10 16.614 2.174 0.751 0.702 0.889 0.556 CA 1.362 Z: 22 34.124 2.184 1.087 0.476 0.952 0.714 CB 1.758 22 residues pruned to eliminate duplicates Z: 22 27.592 2.215 1.086 0.425 0.905 0.524 CA 1.556 22 residues pruned to eliminate duplicates Z: 19 32.663 2.207 1.153 0.554 0.944 0.833 CA 1.628 19 residues pruned to eliminate duplicates Z: 30 36.346 2.304 0.725 0.647 0.897 0.655 CA 1.652 30 residues pruned to eliminate duplicates Z: 31 40.046 2.155 1.135 0.566 0.933 0.700 CA 1.597 31 residues pruned to eliminate duplicates Z: 10 13.764 2.132 0.186 0.764 1.000 0.667 CA 1.436 10 residues pruned to eliminate duplicates Z: 10 16.465 2.164 0.458 0.774 1.000 0.778 CA 1.366 10 residues pruned to eliminate duplicates Z: 28 43.963 2.365 0.929 0.702 0.889 0.667 CA 1.736 28 residues pruned to eliminate duplicates Z: 23 41.507 2.292 0.570 0.909 1.000 0.636 CA 1.745 23 residues pruned to eliminate duplicates Z: 53 43.831 2.116 0.896 0.554 0.923 0.712 CB 1.557 49 residues pruned to eliminate duplicates Z: 47 36.537 2.184 0.953 0.409 0.870 0.543 CB 1.598 37 residues pruned to eliminate duplicates Z: 31 23.049 2.016 0.666 0.605 0.867 0.667 CB 1.308 Z: 41 34.888 2.242 0.902 0.441 0.850 0.525 CB 1.617 41 residues pruned to eliminate duplicates Z: 31 38.419 2.188 1.006 0.567 0.967 0.700 CA 1.549 31 residues pruned to eliminate duplicates Z: 24 33.394 2.234 0.650 0.831 0.957 0.652 CA 1.485 24 residues pruned to eliminate duplicates Z: 23 28.596 2.178 0.364 0.921 1.000 0.909 CA 1.444 23 residues pruned to eliminate duplicates Z: 23 44.668 2.278 0.783 0.870 1.000 0.636 CA 1.711 23 residues pruned to eliminate duplicates Z: 9 20.655 2.217 0.654 0.801 1.000 0.750 CA 1.530 10 residues pruned to eliminate duplicates Z: 32 24.163 1.948 0.748 0.535 0.903 0.645 CB 1.363 32 residues pruned to eliminate duplicates Z: 12 22.034 2.151 0.663 0.894 0.909 0.727 CB 1.465 15 residues pruned to eliminate duplicates Z: 21 43.429 2.237 0.934 0.933 1.000 0.600 CA 1.566 21 residues pruned to eliminate duplicates Z: 19 10.797 1.803 0.589 0.433 0.778 0.500 CB 1.224 19 residues pruned to eliminate duplicates Z: 23 33.365 2.267 0.689 0.861 0.909 0.818 CA 1.502 23 residues pruned to eliminate duplicates Z: 47 45.899 2.136 1.025 0.551 0.935 0.674 CA 1.592 47 residues pruned to eliminate duplicates Z: 21 48.412 2.431 0.809 0.928 1.000 0.750 CA 1.724 21 residues pruned to eliminate duplicates Z: 22 40.004 2.395 0.679 0.902 0.905 0.857 CA 1.712 22 residues pruned to eliminate duplicates Z: 25 19.028 2.049 0.764 0.396 0.792 0.542 CB 1.514 25 residues pruned to eliminate duplicates Z: 22 32.032 2.371 0.308 0.919 1.000 0.952 CA 1.589 22 residues pruned to eliminate duplicates Z: 22 46.039 2.235 0.981 0.912 1.000 0.857 CA 1.607 22 residues pruned to eliminate duplicates Z: 22 44.443 2.241 1.006 0.917 0.952 0.714 CA 1.598 22 residues pruned to eliminate duplicates Z: 12 23.397 2.116 0.833 0.904 0.909 0.727 CB 1.425 12 residues pruned to eliminate duplicates Z: 21 19.207 2.083 0.855 0.404 0.850 0.650 CB 1.447 21 residues pruned to eliminate duplicates Z: 20 18.392 2.088 0.522 0.487 0.895 0.421 CA 1.504 Z: 72 43.680 2.125 0.869 0.490 0.915 0.634 CB 1.439 70 residues pruned to eliminate duplicates Z: 17 45.598 2.418 0.842 0.930 1.000 0.688 CA 1.790 17 residues pruned to eliminate duplicates Z: 17 8.720 2.063 0.648 0.265 0.688 0.438 CB 1.219 17 residues pruned to eliminate duplicates Z: 22 42.598 2.239 0.885 0.936 1.000 0.524 CA 1.534 22 residues pruned to eliminate duplicates Z: 22 22.615 2.003 0.697 0.664 0.857 0.571 CB 1.455 21 residues pruned to eliminate duplicates Z: 26 29.630 2.206 1.178 0.479 0.880 0.520 CA 1.432 26 residues pruned to eliminate duplicates Z: 24 45.914 2.302 0.688 0.915 1.000 0.609 CA 1.741 24 residues pruned to eliminate duplicates Z: 11 20.843 2.076 0.710 0.891 1.000 0.700 CB 1.334 Z: 87 55.815 2.229 0.796 0.512 0.907 0.581 CA 1.637 78 residues pruned to eliminate duplicates Z: 28 42.331 2.281 0.748 0.722 1.000 0.889 CA 1.672 28 residues pruned to eliminate duplicates Z: 50 46.003 2.142 0.923 0.566 0.939 0.694 CA 1.595 50 residues pruned to eliminate duplicates Z: 12 8.786 1.873 0.487 0.493 0.818 0.636 CB 1.171 Z: 55 53.465 2.191 1.013 0.566 0.944 0.648 CB 1.639 55 residues pruned to eliminate duplicates Z: 13 21.926 2.061 0.845 0.665 0.917 0.833 CB 1.558 13 residues pruned to eliminate duplicates Z: 12 26.886 2.157 0.835 0.869 1.000 0.636 CB 1.495 11 residues pruned to eliminate duplicates Z: 20 20.078 1.956 0.770 0.543 0.895 0.789 CA 1.425 20 residues pruned to eliminate duplicates Z: 67 45.554 2.156 0.843 0.514 0.894 0.652 CB 1.556 67 residues pruned to eliminate duplicates Z: 17 48.453 2.376 0.963 0.933 1.000 0.688 CA 1.812 17 residues pruned to eliminate duplicates Z: 21 40.901 2.334 0.779 0.935 0.950 0.750 CA 1.616 21 residues pruned to eliminate duplicates Z: 13 23.091 2.056 0.718 0.859 1.000 0.750 CA 1.389 13 residues pruned to eliminate duplicates Z: 41 33.902 2.185 0.887 0.491 0.900 0.600 CB 1.457 41 residues pruned to eliminate duplicates Z: 20 42.657 2.417 0.706 0.942 1.000 0.895 CA 1.646 20 residues pruned to eliminate duplicates Z: 12 15.490 1.988 0.254 0.913 1.000 1.000 CB 1.326 12 residues pruned to eliminate duplicates Z: 11 15.524 2.000 0.803 0.738 0.900 0.400 CA 1.221 11 residues pruned to eliminate duplicates Z: 21 38.686 2.291 0.837 0.884 0.950 0.650 CA 1.563 21 residues pruned to eliminate duplicates Z: 28 17.634 1.870 0.751 0.361 0.889 0.556 CB 1.355 28 residues pruned to eliminate duplicates Z: 12 26.951 2.162 0.793 0.884 1.000 0.818 CA 1.514 16 residues pruned to eliminate duplicates Z: 13 24.308 2.113 0.701 0.876 1.000 0.833 CA 1.419 13 residues pruned to eliminate duplicates Z: 16 16.430 2.110 0.850 0.414 0.867 0.667 CB 1.373 16 residues pruned to eliminate duplicates Z: 41 39.960 2.040 1.005 0.506 0.950 0.750 CB 1.616 41 residues pruned to eliminate duplicates Z: 70 52.544 2.223 0.822 0.514 0.928 0.623 CB 1.661 70 residues pruned to eliminate duplicates Z: 7 8.870 1.720 0.774 0.678 0.833 0.667 CA 1.209 7 residues pruned to eliminate duplicates Z: 10 18.944 2.078 0.644 0.835 0.889 0.556 CA 1.557 10 residues pruned to eliminate duplicates Z: 10 12.082 1.801 0.604 0.728 1.000 0.667 CA 1.135 10 residues pruned to eliminate duplicates Z: 18 34.806 2.288 0.769 0.867 0.941 0.647 CA 1.621 18 residues pruned to eliminate duplicates Z: 12 29.269 2.128 1.119 0.908 1.000 0.818 CB 1.390 12 residues pruned to eliminate duplicates Z: 33 26.836 2.035 0.718 0.640 0.875 0.656 CB 1.360 33 residues pruned to eliminate duplicates Z: 14 7.571 1.915 -0.078 0.451 0.923 0.615 CB 1.354 Z: 40 37.690 2.206 0.909 0.511 0.923 0.641 CB 1.536 40 residues pruned to eliminate duplicates Z: 22 20.586 1.937 0.678 0.676 0.857 0.667 CB 1.371 22 residues pruned to eliminate duplicates Z: 67 54.183 2.151 0.952 0.560 0.939 0.727 CA 1.595 67 residues pruned to eliminate duplicates Z: 15 9.774 1.886 0.369 0.405 0.857 0.357 CB 1.305 15 residues pruned to eliminate duplicates Z: 39 37.608 2.243 0.847 0.456 0.947 0.684 CB 1.626 39 residues pruned to eliminate duplicates Z: 7 7.437 1.851 1.059 0.240 1.000 0.500 CB 1.077 7 residues pruned to eliminate duplicates Z: 11 2.869 1.379 0.606 0.353 0.600 0.300 CB 0.801 Z: 69 48.047 2.150 0.926 0.496 0.897 0.632 CB 1.575 69 residues pruned to eliminate duplicates Z: 21 45.817 2.225 0.997 0.922 1.000 0.500 CB 1.621 21 residues pruned to eliminate duplicates Z: 20 19.451 2.187 0.824 0.391 0.842 0.579 CB 1.491 Z: 9 13.131 1.913 0.397 0.889 0.875 0.750 CA 1.430 9 residues pruned to eliminate duplicates Z: 28 35.325 2.186 1.031 0.501 0.926 0.741 CA 1.653 28 residues pruned to eliminate duplicates Z: 13 26.902 2.048 0.842 0.869 1.000 0.667 CA 1.504 13 residues pruned to eliminate duplicates Z: 21 44.300 2.358 0.795 0.921 1.000 0.600 CA 1.647 21 residues pruned to eliminate duplicates Z: 16 15.981 1.906 0.376 0.594 0.867 0.667 N 1.660 Z: 16 15.584 2.086 0.777 0.411 0.800 0.533 CA 1.490 16 residues pruned to eliminate duplicates Z: 10 14.343 1.793 0.641 0.818 1.000 0.889 CA 1.233 10 residues pruned to eliminate duplicates Z: 22 19.182 1.961 0.611 0.653 0.952 0.857 CB 1.207 17 residues pruned to eliminate duplicates Z: 20 14.219 1.962 1.003 0.313 0.737 0.474 CB 1.385 20 residues pruned to eliminate duplicates Z: 19 26.157 2.126 0.986 0.510 0.944 0.667 CB 1.531 19 residues pruned to eliminate duplicates Z: 12 15.427 2.130 0.588 0.784 0.818 0.455 CB 1.309 12 residues pruned to eliminate duplicates Z: 9 7.952 1.759 0.127 0.622 0.875 0.750 CB 1.444 6 residues pruned to eliminate duplicates Z: 12 20.626 2.155 0.522 0.849 1.000 0.636 CB 1.405 12 residues pruned to eliminate duplicates Z: 23 28.864 2.155 1.178 0.458 0.864 0.682 CA 1.584 23 residues pruned to eliminate duplicates Z: 10 13.472 1.857 0.395 0.839 1.000 0.778 CA 1.295 10 residues pruned to eliminate duplicates Z: 12 22.216 2.127 0.616 0.847 1.000 0.727 CB 1.446 12 residues pruned to eliminate duplicates Z: 39 22.495 1.974 0.771 0.506 0.816 0.632 CB 1.271 39 residues pruned to eliminate duplicates Z: 22 36.176 2.239 0.892 0.873 0.905 0.524 CA 1.500 22 residues pruned to eliminate duplicates Z: 26 31.824 2.158 1.142 0.450 0.920 0.760 CA 1.576 26 residues pruned to eliminate duplicates Z: 54 50.099 2.231 0.983 0.497 0.962 0.679 CB 1.621 54 residues pruned to eliminate duplicates Z: 8 4.118 1.579 0.073 0.612 0.714 0.714 O 1.157 Z: 21 51.169 2.341 1.155 0.934 0.950 0.700 CB 1.665 21 residues pruned to eliminate duplicates Z: 8 7.583 1.851 0.502 0.641 0.714 0.571 CB 1.265 8 residues pruned to eliminate duplicates Z: 50 43.313 2.208 0.646 0.563 0.959 0.673 CA 1.668 61 residues pruned to eliminate duplicates Z: 47 33.519 2.161 0.806 0.490 0.870 0.609 CB 1.471 47 residues pruned to eliminate duplicates Z: 31 21.378 1.893 0.855 0.622 0.833 0.467 CB 1.189 18 residues pruned to eliminate duplicates Z: 24 45.572 2.273 0.831 0.908 0.957 0.696 CA 1.695 24 residues pruned to eliminate duplicates Z: 10 11.806 1.954 1.041 0.859 0.667 0.667 CB 1.089 10 residues pruned to eliminate duplicates Z: 10 14.419 2.086 0.713 0.699 0.889 0.556 CA 1.262 10 residues pruned to eliminate duplicates Z: 22 21.231 1.964 0.862 0.523 0.857 0.619 CB 1.445 22 residues pruned to eliminate duplicates Z: 12 20.761 2.107 0.570 0.847 1.000 0.727 CA 1.404 12 residues pruned to eliminate duplicates Z: 30 39.971 2.187 1.176 0.531 0.931 0.724 CA 1.625 30 residues pruned to eliminate duplicates Z: 49 37.039 2.172 0.967 0.455 0.938 0.646 CB 1.398 49 residues pruned to eliminate duplicates Z: 6 2.467 1.534 0.061 0.675 1.000 0.800 CB 0.577 Z: 18 17.110 1.987 0.464 0.556 0.882 0.353 CA 1.531 19 residues pruned to eliminate duplicates Z: 10 7.418 1.739 0.275 0.568 0.778 0.556 CB 1.343 10 residues pruned to eliminate duplicates Z: 49 43.077 2.126 1.011 0.532 0.917 0.688 CA 1.537 49 residues pruned to eliminate duplicates Z: 20 42.809 2.359 0.789 0.938 1.000 0.737 CA 1.619 20 residues pruned to eliminate duplicates Z: 6 3.831 1.724 0.186 0.326 0.800 0.600 CB 1.268 Z: 51 50.942 2.230 0.903 0.562 0.940 0.580 CB 1.701 51 residues pruned to eliminate duplicates Z: 10 13.869 1.758 0.900 0.569 0.889 0.889 CB 1.457 Z: 50 42.000 2.280 0.740 0.515 0.898 0.592 CA 1.659 50 residues pruned to eliminate duplicates Z: 18 18.611 2.090 0.780 0.515 0.824 0.588 CA 1.452 18 residues pruned to eliminate duplicates Z: 9 13.564 1.959 0.631 0.848 0.875 0.625 CA 1.272 9 residues pruned to eliminate duplicates Z: 99 65.658 2.230 0.962 0.511 0.918 0.582 CB 1.633 99 residues pruned to eliminate duplicates Z: 65 47.917 2.076 0.967 0.513 0.953 0.688 CB 1.518 65 residues pruned to eliminate duplicates Z: 19 23.872 2.068 0.820 0.545 1.000 0.833 CA 1.431 19 residues pruned to eliminate duplicates Z: 11 14.156 1.781 0.486 0.848 1.000 0.600 CA 1.255 11 residues pruned to eliminate duplicates Z: 6 20.082 2.108 0.938 0.783 1.000 0.600 N 1.714 6 residues pruned to eliminate duplicates Z: 12 21.824 2.178 0.847 0.847 0.818 0.727 CB 1.484 12 residues pruned to eliminate duplicates Z: 11 11.350 1.748 0.481 0.813 0.800 0.500 CA 1.320 11 residues pruned to eliminate duplicates Z: 15 8.980 1.927 0.478 0.233 0.857 0.500 CB 1.341 15 residues pruned to eliminate duplicates Z: 18 21.334 2.115 0.725 0.596 0.941 0.588 CA 1.375 18 residues pruned to eliminate duplicates Z: 21 22.320 2.099 0.642 0.556 1.000 0.650 CB 1.372 21 residues pruned to eliminate duplicates Z: 9 9.143 2.004 0.361 0.343 1.000 0.500 CA 1.406 8 residues pruned to eliminate duplicates Z: 16 13.116 2.010 0.623 0.430 0.867 0.667 CB 1.287 16 residues pruned to eliminate duplicates Z: 21 28.842 2.087 0.856 0.552 0.950 0.750 CB 1.667 21 residues pruned to eliminate duplicates Z: 29 32.856 2.290 0.556 0.682 0.964 0.679 CA 1.529 29 residues pruned to eliminate duplicates Z: 22 42.715 2.430 0.553 0.903 1.000 0.762 CA 1.760 22 residues pruned to eliminate duplicates Z: 21 18.357 2.048 0.707 0.362 0.900 0.750 CB 1.513 21 residues pruned to eliminate duplicates Z: 67 51.246 2.096 0.937 0.529 0.970 0.682 CB 1.558 65 residues pruned to eliminate duplicates Z: 13 21.210 2.022 0.803 0.850 0.917 0.750 CA 1.357 13 residues pruned to eliminate duplicates Z: 21 25.790 2.241 0.413 0.888 0.950 0.850 CA 1.381 21 residues pruned to eliminate duplicates Z: 65 48.985 2.193 0.796 0.532 0.906 0.641 CB 1.661 65 residues pruned to eliminate duplicates Z: 7 6.123 1.500 0.701 0.403 1.000 0.500 N 1.085 10 residues pruned to eliminate duplicates Z: 10 7.142 1.855 0.371 0.445 0.778 0.444 CB 1.274 8 residues pruned to eliminate duplicates Z: 7 6.367 1.756 0.190 0.631 1.000 0.667 CB 1.100 Z: 28 38.832 2.162 1.190 0.552 0.889 0.778 CA 1.689 28 residues pruned to eliminate duplicates Z: 8 3.823 1.740 0.389 0.330 0.714 0.714 CB 1.009 8 residues pruned to eliminate duplicates Z: 14 21.454 2.114 0.931 0.502 1.000 0.692 CB 1.454 14 residues pruned to eliminate duplicates Z: 20 35.182 2.198 0.658 0.916 1.000 0.842 CA 1.564 20 residues pruned to eliminate duplicates Z: 19 20.444 2.036 0.702 0.521 0.944 0.556 CA 1.442 19 residues pruned to eliminate duplicates Z: 22 17.746 2.040 0.679 0.468 0.905 0.571 CB 1.290 22 residues pruned to eliminate duplicates Z: 7 3.237 1.543 0.774 0.244 0.667 0.333 CA 0.973 Z: 9 9.002 1.845 0.714 0.332 0.875 0.500 N 1.382 2 residues pruned to eliminate duplicates Z: 20 12.600 1.819 0.490 0.558 0.737 0.421 CA 1.368 20 residues pruned to eliminate duplicates Z: 10 6.316 1.603 0.374 0.561 0.889 0.667 CB 1.014 Z: 20 21.085 2.163 0.795 0.458 0.895 0.632 CA 1.454 20 residues pruned to eliminate duplicates Z: 28 44.513 2.260 1.086 0.600 0.963 0.704 CA 1.715 28 residues pruned to eliminate duplicates Z: 6 2.710 1.544 0.334 0.447 0.600 0.600 C 1.036 Z: 7 5.930 1.701 0.977 0.469 0.667 0.667 N 1.115 Z: 20 26.394 2.108 0.924 0.539 0.895 0.684 CB 1.606 20 residues pruned to eliminate duplicates Z: 19 19.855 1.924 0.783 0.492 0.944 0.611 CB 1.457 29 residues pruned to eliminate duplicates Z: 6 7.732 1.868 0.133 0.633 1.000 0.600 CB 1.442 Z: 6 5.600 1.510 0.730 0.501 0.800 0.600 O 1.197 Z: 30 30.029 2.093 0.927 0.448 0.931 0.448 CB 1.566 30 residues pruned to eliminate duplicates Z: 21 33.707 2.096 0.907 0.839 0.900 0.650 CB 1.565 21 residues pruned to eliminate duplicates Z: 43 36.469 2.093 0.882 0.477 0.952 0.643 CA 1.536 43 residues pruned to eliminate duplicates Z: 51 36.216 2.208 0.532 0.522 0.900 0.580 CA 1.646 51 residues pruned to eliminate duplicates Z: 20 17.266 1.938 0.552 0.558 0.842 0.368 CA 1.478 20 residues pruned to eliminate duplicates Z: 48 43.396 2.240 1.071 0.491 0.872 0.638 CB 1.578 48 residues pruned to eliminate duplicates Z: 21 18.032 1.898 0.694 0.638 0.900 0.650 CB 1.224 15 residues pruned to eliminate duplicates Z: 10 5.871 1.759 -0.090 0.469 0.889 0.556 CB 1.419 10 residues pruned to eliminate duplicates Z: 7 7.448 1.656 0.661 0.574 0.833 0.667 CB 1.235 Z: 12 10.511 1.905 0.646 0.637 0.818 0.727 CB 1.086 Z: 14 12.290 1.810 0.857 0.401 0.846 0.462 CB 1.331 15 residues pruned to eliminate duplicates Z: 20 19.797 2.032 0.485 0.538 0.947 0.421 CA 1.531 21 residues pruned to eliminate duplicates Z: 22 45.312 2.262 0.889 0.926 1.000 0.810 CA 1.623 29 residues pruned to eliminate duplicates Z: 14 30.701 2.112 1.094 0.751 1.000 0.923 CA 1.539 14 residues pruned to eliminate duplicates Z: 9 9.010 1.701 0.425 0.631 0.875 0.750 N 1.327 Z: 10 16.752 2.098 0.660 0.751 1.000 0.667 CA 1.281 10 residues pruned to eliminate duplicates Z: 12 20.147 2.102 0.437 0.885 1.000 0.909 CA 1.453 12 residues pruned to eliminate duplicates Z: 61 49.426 2.168 0.960 0.609 0.917 0.667 CB 1.477 69 residues pruned to eliminate duplicates Z: 22 20.229 2.114 0.693 0.455 0.952 0.524 CB 1.356 22 residues pruned to eliminate duplicates Z: 8 2.911 1.594 0.100 0.550 0.857 0.571 CB 0.697 Z: 17 29.677 2.103 0.909 0.649 1.000 0.875 CA 1.609 17 residues pruned to eliminate duplicates Z: 16 17.538 1.985 0.663 0.537 0.933 0.400 CB 1.417 16 residues pruned to eliminate duplicates Z: 6 6.552 1.493 0.280 0.854 1.000 0.600 N 1.132 6 residues pruned to eliminate duplicates Z: 8 6.410 1.780 -0.077 0.653 0.857 0.714 CB 1.493 7 residues pruned to eliminate duplicates Z: 25 21.118 1.977 0.831 0.467 0.917 0.750 CA 1.344 25 residues pruned to eliminate duplicates Z: 26 33.578 2.188 1.095 0.483 0.920 0.600 CB 1.620 30 residues pruned to eliminate duplicates Z: 6 3.618 1.609 0.493 0.688 1.000 0.600 CB 0.567 Z: 7 4.910 1.838 -0.116 0.491 0.833 0.333 N 1.493 Z: 30 37.426 2.079 1.018 0.572 1.000 0.828 CA 1.545 30 residues pruned to eliminate duplicates Z: 30 40.522 2.161 1.116 0.578 0.966 0.690 CA 1.581 30 residues pruned to eliminate duplicates Z: 7 8.239 1.896 0.159 0.633 1.000 0.500 CB 1.351 6 residues pruned to eliminate duplicates Z: 11 21.562 2.037 0.727 0.862 1.000 0.700 CA 1.423 11 residues pruned to eliminate duplicates Z: 22 16.657 1.896 0.541 0.646 0.905 0.714 CB 1.199 22 residues pruned to eliminate duplicates 9 1.493 1.329 -0.010 0.181 0.875 0.500 CB 0.674 ? Z: 50 37.782 2.051 0.944 0.482 0.878 0.612 CB 1.570 50 residues pruned to eliminate duplicates Z: 6 3.728 1.737 -0.086 0.534 0.800 0.400 O 1.268 Z: 20 18.723 2.042 0.412 0.530 0.947 0.474 CA 1.526 20 residues pruned to eliminate duplicates Z: 13 20.727 2.058 0.601 0.822 1.000 0.667 CA 1.374 13 residues pruned to eliminate duplicates Z: 13 11.400 1.918 0.741 0.386 0.833 0.583 CA 1.336 13 residues pruned to eliminate duplicates Z: 18 16.422 1.969 0.922 0.448 0.824 0.706 CA 1.348 18 residues pruned to eliminate duplicates Z: 19 26.490 2.119 0.972 0.532 0.944 0.722 CB 1.532 19 residues pruned to eliminate duplicates Z: 40 44.875 2.258 0.963 0.615 0.897 0.692 CB 1.620 40 residues pruned to eliminate duplicates Z: 8 2.234 1.343 0.432 0.313 0.571 0.429 N 0.945 Z: 20 27.230 2.011 1.012 0.556 1.000 0.684 CB 1.461 20 residues pruned to eliminate duplicates Z: 8 10.606 2.121 0.680 0.407 1.000 0.286 CA 1.241 8 residues pruned to eliminate duplicates Z: 37 33.550 2.189 0.888 0.464 0.889 0.556 CB 1.580 37 residues pruned to eliminate duplicates Z: 20 27.765 2.116 0.846 0.574 1.000 0.737 CB 1.517 20 residues pruned to eliminate duplicates Z: 17 12.581 1.829 0.684 0.311 0.875 0.375 CB 1.439 17 residues pruned to eliminate duplicates Z: 14 3.977 1.597 -0.101 0.390 0.769 0.308 CB 1.123 14 residues pruned to eliminate duplicates Z: 10 13.985 2.048 0.766 0.810 0.778 0.333 CB 1.266 10 residues pruned to eliminate duplicates Z: 11 30.912 2.166 1.120 0.755 1.000 0.800 CA 1.698 11 residues pruned to eliminate duplicates Z: 16 13.073 1.885 0.982 0.557 0.800 0.733 CB 1.069 17 residues pruned to eliminate duplicates Z: 9 7.590 1.874 0.345 0.507 1.000 0.500 CB 1.057 13 residues pruned to eliminate duplicates Z: 19 19.720 1.861 0.796 0.515 0.944 0.556 CB 1.452 20 residues pruned to eliminate duplicates Z: 9 7.566 1.797 0.055 0.668 1.000 0.750 CB 1.208 10 residues pruned to eliminate duplicates Z: 36 28.335 2.004 0.776 0.635 0.886 0.743 CB 1.338 36 residues pruned to eliminate duplicates Z: 21 31.245 2.062 1.082 0.614 0.950 0.700 CA 1.537 21 residues pruned to eliminate duplicates Z: 21 25.739 2.082 0.592 0.587 1.000 0.650 CB 1.596 21 residues pruned to eliminate duplicates Z: 30 38.744 2.179 1.188 0.546 0.966 0.724 CA 1.495 30 residues pruned to eliminate duplicates Z: 47 48.051 2.133 0.966 0.583 0.978 0.804 CB 1.595 47 residues pruned to eliminate duplicates Z: 8 17.570 1.982 0.651 0.854 1.000 0.714 CA 1.499 8 residues pruned to eliminate duplicates Z: 11 13.496 2.182 0.278 0.767 0.900 0.700 CB 1.342 11 residues pruned to eliminate duplicates Z: 7 5.763 1.825 -0.024 0.337 1.000 0.667 C 1.578 6 residues pruned to eliminate duplicates Z: 48 41.568 2.218 0.872 0.575 0.851 0.596 CB 1.596 48 residues pruned to eliminate duplicates Z: 53 49.424 2.191 0.897 0.550 0.942 0.654 CB 1.667 53 residues pruned to eliminate duplicates Z: 17 20.094 1.957 0.712 0.583 0.938 0.500 CA 1.476 17 residues pruned to eliminate duplicates Z: 19 19.783 2.125 0.807 0.414 0.833 0.667 CB 1.596 19 residues pruned to eliminate duplicates Z: 12 21.395 2.053 0.695 0.858 1.000 0.636 CB 1.365 12 residues pruned to eliminate duplicates Z: 10 10.308 1.854 0.571 0.590 1.000 0.556 CA 1.083 10 residues pruned to eliminate duplicates Z: 9 12.822 1.864 0.347 0.820 1.000 0.500 CA 1.367 9 residues pruned to eliminate duplicates Z: 19 29.551 2.144 0.959 0.553 0.944 0.833 CA 1.667 19 residues pruned to eliminate duplicates Z: 6 2.878 1.418 -0.077 0.576 0.800 0.400 N 1.143 Z: 16 22.797 2.109 1.075 0.458 0.867 0.733 CB 1.620 16 residues pruned to eliminate duplicates Z: 14 22.653 1.969 0.924 0.588 1.000 0.769 CB 1.523 14 residues pruned to eliminate duplicates Z: 8 12.147 2.127 0.876 0.342 0.857 0.571 CA 1.594 8 residues pruned to eliminate duplicates Z: 7 6.479 1.609 0.730 0.430 0.833 0.667 N 1.226 7 residues pruned to eliminate duplicates Z: 30 29.017 2.041 0.899 0.529 0.897 0.793 CB 1.507 30 residues pruned to eliminate duplicates Z: 12 2.530 1.526 0.334 0.419 0.455 0.182 CB 0.897 5 residues pruned to eliminate duplicates Z: 17 12.922 1.933 0.757 0.310 0.812 0.500 CB 1.445 39 residues pruned to eliminate duplicates Z: 49 39.912 2.220 0.747 0.518 0.854 0.646 CA 1.708 49 residues pruned to eliminate duplicates Z: 14 29.775 2.264 0.792 0.877 1.000 0.769 CA 1.479 14 residues pruned to eliminate duplicates Z: 12 9.358 1.924 0.271 0.420 0.909 0.636 CB 1.379 12 residues pruned to eliminate duplicates Z: 10 9.764 1.812 0.391 0.575 1.000 0.778 CB 1.201 Z: 55 37.994 2.097 0.833 0.565 0.870 0.611 CB 1.451 55 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 5.468 1.643 0.361 0.470 1.000 0.800 CA 1.128 6 residues pruned to eliminate duplicates Z: 15 14.524 1.995 0.326 0.583 0.929 0.643 CA 1.460 15 residues pruned to eliminate duplicates Z: 37 23.151 1.949 0.593 0.459 0.889 0.472 CB 1.458 37 residues pruned to eliminate duplicates Z: 34 32.918 2.064 0.854 0.534 0.909 0.697 CB 1.593 34 residues pruned to eliminate duplicates Z: 19 14.451 1.923 0.481 0.457 0.833 0.556 CB 1.500 19 residues pruned to eliminate duplicates Z: 49 35.590 2.070 0.849 0.469 0.896 0.583 CB 1.546 49 residues pruned to eliminate duplicates Z: 19 14.131 1.893 0.649 0.410 0.833 0.667 CB 1.408 19 residues pruned to eliminate duplicates Z: 6 2.228 1.274 0.471 0.533 0.800 0.600 CA 0.643 6 residues pruned to eliminate duplicates Z: 10 11.561 1.794 0.994 0.447 0.778 0.556 CB 1.462 10 residues pruned to eliminate duplicates Z: 16 17.172 1.913 0.945 0.487 0.933 0.467 CB 1.293 16 residues pruned to eliminate duplicates Z: 25 21.780 2.093 0.624 0.414 0.917 0.542 CA 1.560 18 residues pruned to eliminate duplicates Z: 8 5.842 1.542 0.448 0.594 1.000 0.857 CA 0.904 8 residues pruned to eliminate duplicates Z: 17 23.324 2.274 0.779 0.554 0.938 0.688 CA 1.459 17 residues pruned to eliminate duplicates Z: 19 20.803 2.159 0.722 0.509 0.944 0.556 CA 1.383 19 residues pruned to eliminate duplicates Z: 18 21.695 2.232 0.665 0.526 0.941 0.765 CA 1.467 18 residues pruned to eliminate duplicates Z: 19 20.313 2.207 0.834 0.433 0.944 0.611 CA 1.343 19 residues pruned to eliminate duplicates Z: 18 20.395 2.235 0.749 0.506 0.882 0.588 CA 1.426 18 residues pruned to eliminate duplicates Z: 20 18.676 2.170 0.666 0.498 0.895 0.684 CA 1.328 20 residues pruned to eliminate duplicates Z: 20 18.279 2.159 0.649 0.452 0.947 0.579 CA 1.305 20 residues pruned to eliminate duplicates Z: 18 18.363 2.235 0.630 0.477 0.882 0.765 CA 1.418 18 residues pruned to eliminate duplicates Z: 20 21.498 2.157 0.651 0.521 0.947 0.684 CA 1.432 20 residues pruned to eliminate duplicates Z: 18 20.182 2.148 0.779 0.552 0.882 0.529 CA 1.380 18 residues pruned to eliminate duplicates Z: 68 46.754 2.237 0.635 0.539 0.955 0.597 CA 1.573 68 residues pruned to eliminate duplicates Z: 66 47.770 2.278 0.820 0.489 0.892 0.508 CA 1.619 66 residues pruned to eliminate duplicates Z: 74 44.303 2.138 0.776 0.459 0.904 0.452 CB 1.574 74 residues pruned to eliminate duplicates Z: 23 20.595 2.113 0.762 0.322 0.864 0.591 CB 1.660 23 residues pruned to eliminate duplicates Z: 65 56.361 2.289 0.920 0.529 0.922 0.609 CA 1.690 65 residues pruned to eliminate duplicates Z: 69 49.849 2.232 0.783 0.506 0.897 0.603 CA 1.684 69 residues pruned to eliminate duplicates Z: 20 24.666 2.224 0.875 0.426 0.947 0.579 CB 1.547 20 residues pruned to eliminate duplicates Z: 67 48.888 2.251 0.818 0.537 0.894 0.591 CA 1.587 67 residues pruned to eliminate duplicates Z: 19 25.796 2.193 0.716 0.479 0.944 0.611 CA 1.748 19 residues pruned to eliminate duplicates Z: 52 45.387 2.235 0.800 0.516 0.922 0.588 CB 1.688 52 residues pruned to eliminate duplicates Z: 49 49.666 2.291 0.884 0.538 0.938 0.604 CA 1.706 49 residues pruned to eliminate duplicates Z: 20 26.958 2.251 0.903 0.440 0.947 0.526 CB 1.621 20 residues pruned to eliminate duplicates Z: 69 58.144 2.260 0.878 0.521 0.941 0.588 CA 1.728 69 residues pruned to eliminate duplicates Z: 38 26.512 2.174 0.782 0.424 0.838 0.595 CA 1.453 20 residues pruned to eliminate duplicates Z: 8 9.237 1.791 0.442 0.706 1.000 0.714 CB 1.121 8 residues pruned to eliminate duplicates Z: 68 53.574 2.238 0.751 0.534 0.955 0.642 CB 1.692 68 residues pruned to eliminate duplicates Z: 63 38.389 2.209 0.596 0.499 0.919 0.532 CA 1.506 63 residues pruned to eliminate duplicates Z: 46 44.910 2.321 0.820 0.583 0.889 0.644 CA 1.646 46 residues pruned to eliminate duplicates Z: 46 54.902 2.340 0.835 0.593 1.000 0.600 CA 1.744 46 residues pruned to eliminate duplicates Z: 40 28.406 2.194 0.689 0.406 0.897 0.513 CA 1.509 40 residues pruned to eliminate duplicates Z: 7 4.007 1.841 0.335 0.328 0.833 0.667 CA 0.964 7 residues pruned to eliminate duplicates Z: 66 50.773 2.260 0.813 0.545 0.908 0.569 CA 1.621 66 residues pruned to eliminate duplicates Z: 33 34.441 2.172 0.724 0.561 0.969 0.594 CA 1.582 33 residues pruned to eliminate duplicates Z: 52 43.797 2.187 0.767 0.545 0.941 0.627 CA 1.614 52 residues pruned to eliminate duplicates Z: 34 38.505 2.223 0.678 0.577 1.000 0.636 CA 1.668 34 residues pruned to eliminate duplicates Z: 49 47.519 2.276 0.807 0.544 0.938 0.604 CA 1.704 49 residues pruned to eliminate duplicates Z: 30 39.856 2.319 0.854 0.618 0.966 0.552 CA 1.594 30 residues pruned to eliminate duplicates Z: 51 50.458 2.236 0.824 0.580 0.980 0.660 CA 1.653 51 residues pruned to eliminate duplicates Z: 31 43.916 2.296 0.881 0.622 1.000 0.767 CA 1.656 31 residues pruned to eliminate duplicates Z: 29 44.018 2.359 0.840 0.657 1.000 0.714 CA 1.656 29 residues pruned to eliminate duplicates Z: 31 43.631 2.309 0.887 0.622 0.967 0.700 CA 1.686 31 residues pruned to eliminate duplicates Z: 53 44.652 2.187 0.858 0.522 0.904 0.519 CB 1.649 53 residues pruned to eliminate duplicates Z: 29 49.470 2.366 0.997 0.652 0.964 0.571 CA 1.782 29 residues pruned to eliminate duplicates Z: 31 40.773 2.288 0.910 0.601 0.933 0.633 CA 1.658 31 residues pruned to eliminate duplicates Z: 50 48.221 2.195 0.900 0.582 0.939 0.571 CA 1.627 50 residues pruned to eliminate duplicates Z: 22 41.400 2.318 1.054 0.658 1.000 0.714 CA 1.638 22 residues pruned to eliminate duplicates Z: 22 43.459 2.318 1.088 0.650 1.000 0.571 CA 1.705 22 residues pruned to eliminate duplicates Z: 39 46.371 2.214 0.855 0.578 1.000 0.711 CA 1.698 39 residues pruned to eliminate duplicates Z: 51 51.955 2.229 0.864 0.589 0.960 0.620 CA 1.691 51 residues pruned to eliminate duplicates Z: 29 48.664 2.361 0.935 0.643 1.000 0.607 CA 1.761 29 residues pruned to eliminate duplicates Z: 34 38.933 2.195 0.844 0.591 0.939 0.576 CA 1.633 34 residues pruned to eliminate duplicates Z: 48 47.699 2.310 0.798 0.553 0.936 0.702 CA 1.700 48 residues pruned to eliminate duplicates Z: 17 46.809 2.460 0.840 0.926 1.000 0.812 CA 1.813 17 residues pruned to eliminate duplicates Z: 18 21.230 2.247 0.942 0.352 0.941 0.706 CB 1.471 18 residues pruned to eliminate duplicates Z: 23 17.983 2.019 0.865 0.384 0.909 0.455 CB 1.267 23 residues pruned to eliminate duplicates Z: 21 18.925 1.942 1.067 0.427 0.900 0.600 CB 1.263 21 residues pruned to eliminate duplicates Z: 19 16.577 2.196 0.730 0.378 0.889 0.556 CB 1.317 19 residues pruned to eliminate duplicates Z: 23 20.912 2.117 0.809 0.346 0.955 0.591 CB 1.442 23 residues pruned to eliminate duplicates Z: 38 22.044 2.037 0.711 0.410 0.865 0.405 CB 1.320 38 residues pruned to eliminate duplicates Z: 41 24.018 2.079 0.616 0.427 0.850 0.575 CB 1.434 37 residues pruned to eliminate duplicates Z: 6 3.719 1.628 1.022 0.290 1.000 0.600 CB 0.639 6 residues pruned to eliminate duplicates Z: 18 24.561 2.229 0.981 0.495 0.941 0.647 CB 1.440 18 residues pruned to eliminate duplicates Z: 23 19.871 2.052 0.758 0.435 0.864 0.409 CB 1.455 23 residues pruned to eliminate duplicates Z: 49 38.106 2.187 0.793 0.550 0.875 0.667 CB 1.526 49 residues pruned to eliminate duplicates Z: 47 47.019 2.265 0.876 0.571 0.935 0.674 CB 1.630 47 residues pruned to eliminate duplicates Z: 47 44.597 2.250 0.864 0.566 0.891 0.565 CB 1.650 47 residues pruned to eliminate duplicates Z: 19 20.823 2.133 0.780 0.428 0.944 0.444 CA 1.475 19 residues pruned to eliminate duplicates Z: 21 19.091 2.073 0.667 0.441 0.950 0.500 CB 1.382 21 residues pruned to eliminate duplicates Z: 47 48.257 2.261 0.932 0.574 0.935 0.652 CB 1.622 47 residues pruned to eliminate duplicates Z: 47 38.990 2.241 0.732 0.576 0.870 0.609 CB 1.583 47 residues pruned to eliminate duplicates Z: 47 50.770 2.238 1.028 0.588 0.913 0.630 CB 1.661 47 residues pruned to eliminate duplicates Z: 30 37.554 2.218 1.018 0.634 0.897 0.621 CA 1.533 30 residues pruned to eliminate duplicates Z: 29 39.839 2.221 0.853 0.663 0.929 0.536 CA 1.694 29 residues pruned to eliminate duplicates Z: 35 40.269 2.168 1.023 0.568 0.912 0.559 CA 1.617 35 residues pruned to eliminate duplicates Z: 29 45.137 2.282 0.940 0.650 0.964 0.500 CA 1.738 29 residues pruned to eliminate duplicates Z: 28 50.351 2.294 1.048 0.694 1.000 0.593 CA 1.727 28 residues pruned to eliminate duplicates Z: 66 42.032 2.148 0.712 0.520 0.892 0.538 CA 1.559 66 residues pruned to eliminate duplicates Z: 29 42.851 2.273 0.928 0.670 0.929 0.679 CA 1.702 29 residues pruned to eliminate duplicates Z: 29 46.779 2.270 0.952 0.689 1.000 0.607 CA 1.679 29 residues pruned to eliminate duplicates Z: 30 41.841 2.216 0.884 0.638 0.966 0.586 CA 1.694 30 residues pruned to eliminate duplicates Z: 30 43.708 2.256 1.047 0.640 0.966 0.621 CA 1.597 30 residues pruned to eliminate duplicates Z: 33 41.759 2.170 1.076 0.615 0.906 0.562 CA 1.622 33 residues pruned to eliminate duplicates Z: 48 48.573 2.200 1.049 0.527 0.957 0.468 CB 1.600 48 residues pruned to eliminate duplicates Z: 30 45.352 2.239 1.150 0.663 0.931 0.414 CA 1.616 30 residues pruned to eliminate duplicates Z: 29 49.391 2.283 1.171 0.667 0.964 0.357 CA 1.673 29 residues pruned to eliminate duplicates Z: 30 44.847 2.249 1.165 0.634 0.931 0.345 CA 1.620 30 residues pruned to eliminate duplicates Z: 28 53.203 2.284 1.259 0.688 0.963 0.630 CA 1.735 28 residues pruned to eliminate duplicates Z: 29 39.190 2.225 1.113 0.663 0.821 0.464 CA 1.648 29 residues pruned to eliminate duplicates Z: 15 9.965 1.745 0.948 0.306 0.857 0.429 CA 1.135 15 residues pruned to eliminate duplicates Z: 96 61.223 2.178 0.941 0.496 0.937 0.526 CB 1.592 96 residues pruned to eliminate duplicates Z: 30 48.405 2.219 1.180 0.639 0.966 0.483 CA 1.690 30 residues pruned to eliminate duplicates Z: 29 44.219 2.261 0.964 0.676 0.964 0.750 CA 1.660 29 residues pruned to eliminate duplicates Z: 25 52.624 2.348 1.095 0.808 1.000 0.750 CA 1.669 25 residues pruned to eliminate duplicates Z: 26 47.682 2.309 0.961 0.779 1.000 0.640 CA 1.647 26 residues pruned to eliminate duplicates Z: 23 28.373 2.197 1.007 0.445 0.864 0.591 CA 1.680 23 residues pruned to eliminate duplicates Z: 25 44.017 2.328 1.215 0.578 0.958 0.750 CB 1.686 25 residues pruned to eliminate duplicates Z: 23 33.484 2.238 1.019 0.492 0.909 0.682 CB 1.751 23 residues pruned to eliminate duplicates Z: 96 65.311 2.245 0.939 0.500 0.916 0.663 CB 1.680 96 residues pruned to eliminate duplicates Z: 42 32.034 2.210 0.869 0.374 0.878 0.488 CB 1.579 42 residues pruned to eliminate duplicates Z: 44 37.764 2.214 0.884 0.446 0.930 0.628 CB 1.570 44 residues pruned to eliminate duplicates Z: 48 54.675 2.234 1.081 0.559 0.957 0.681 CA 1.691 48 residues pruned to eliminate duplicates Z: 43 48.045 2.157 1.161 0.503 0.976 0.738 CA 1.625 43 residues pruned to eliminate duplicates Z: 24 33.598 2.253 1.244 0.445 0.957 0.652 CA 1.534 24 residues pruned to eliminate duplicates Z: 24 37.773 2.249 1.152 0.498 0.957 0.696 CB 1.704 24 residues pruned to eliminate duplicates Z: 67 56.769 2.219 1.081 0.503 0.939 0.591 CB 1.606 67 residues pruned to eliminate duplicates Z: 45 42.797 2.174 0.968 0.491 0.932 0.682 CB 1.633 45 residues pruned to eliminate duplicates Z: 25 31.141 2.193 1.116 0.429 0.875 0.583 CB 1.686 25 residues pruned to eliminate duplicates Z: 26 35.976 2.175 1.158 0.485 0.920 0.600 CA 1.692 26 residues pruned to eliminate duplicates Z: 24 38.901 2.237 1.159 0.529 0.957 0.652 CB 1.707 24 residues pruned to eliminate duplicates Z: 44 32.242 2.191 0.871 0.402 0.860 0.488 CB 1.545 44 residues pruned to eliminate duplicates Z: 114 69.895 2.257 0.875 0.528 0.912 0.637 CA 1.659 114 residues pruned to eliminate duplicates Z: 39 36.397 2.178 0.946 0.458 0.895 0.632 CB 1.626 39 residues pruned to eliminate duplicates Z: 51 42.405 2.188 0.963 0.514 0.920 0.640 CB 1.497 51 residues pruned to eliminate duplicates Z: 17 16.654 2.261 0.891 0.318 0.812 0.562 CB 1.465 17 residues pruned to eliminate duplicates Z: 37 37.127 2.288 1.051 0.409 0.861 0.611 CB 1.683 37 residues pruned to eliminate duplicates Z: 39 40.073 2.254 1.020 0.457 0.921 0.632 CB 1.620 39 residues pruned to eliminate duplicates Z: 41 35.474 2.198 0.952 0.429 0.875 0.600 CB 1.608 41 residues pruned to eliminate duplicates Z: 64 48.016 2.202 0.897 0.481 0.937 0.619 CB 1.576 64 residues pruned to eliminate duplicates Z: 39 39.992 2.255 1.089 0.427 0.921 0.632 CB 1.613 39 residues pruned to eliminate duplicates Z: 18 13.364 2.188 0.841 0.328 0.765 0.471 CB 1.271 18 residues pruned to eliminate duplicates Z: 58 43.274 2.166 0.882 0.453 0.947 0.596 CB 1.557 58 residues pruned to eliminate duplicates Z: 49 42.349 2.240 0.957 0.485 0.896 0.604 CB 1.581 49 residues pruned to eliminate duplicates Z: 41 31.610 2.197 0.761 0.427 0.900 0.625 CB 1.548 41 residues pruned to eliminate duplicates Z: 68 48.091 2.177 0.861 0.558 0.925 0.642 CB 1.481 68 residues pruned to eliminate duplicates Z: 101 59.975 2.193 0.840 0.518 0.920 0.600 CB 1.587 101 residues pruned to eliminate duplicates Z: 12 5.641 2.053 0.353 0.157 0.636 0.455 CB 1.463 12 residues pruned to eliminate duplicates Z: 23 21.169 2.098 0.840 0.434 0.864 0.545 CB 1.450 23 residues pruned to eliminate duplicates Z: 42 29.934 2.056 0.723 0.546 0.951 0.634 CB 1.326 42 residues pruned to eliminate duplicates Z: 48 25.944 2.074 0.636 0.467 0.851 0.553 CB 1.355 48 residues pruned to eliminate duplicates Z: 72 45.039 2.166 0.845 0.545 0.859 0.676 CB 1.490 72 residues pruned to eliminate duplicates Z: 43 25.246 2.043 0.643 0.510 0.857 0.524 CB 1.341 43 residues pruned to eliminate duplicates Z: 45 27.401 2.014 0.721 0.500 0.909 0.568 CB 1.311 45 residues pruned to eliminate duplicates Z: 38 24.684 1.940 0.730 0.513 0.892 0.595 CB 1.338 38 residues pruned to eliminate duplicates Z: 69 48.577 2.181 0.954 0.516 0.897 0.574 CB 1.517 69 residues pruned to eliminate duplicates Z: 6 10.745 2.115 0.759 0.553 1.000 0.600 CB 1.226 6 residues pruned to eliminate duplicates Z: 12 12.174 1.818 0.676 0.573 0.909 0.545 CB 1.235 12 residues pruned to eliminate duplicates Z: 8 15.497 1.960 1.184 0.549 0.857 0.571 CB 1.522 8 residues pruned to eliminate duplicates Z: 71 48.657 2.165 0.879 0.480 0.914 0.557 CB 1.596 71 residues pruned to eliminate duplicates Z: 43 43.796 2.215 0.916 0.553 0.929 0.571 CA 1.629 43 residues pruned to eliminate duplicates Z: 8 13.860 1.899 0.865 0.635 1.000 0.857 CA 1.303 8 residues pruned to eliminate duplicates Z: 22 24.960 2.026 0.919 0.472 0.905 0.619 CA 1.593 22 residues pruned to eliminate duplicates Z: 43 39.207 2.202 0.933 0.447 0.905 0.619 CA 1.658 43 residues pruned to eliminate duplicates Z: 23 20.642 1.969 0.951 0.437 0.818 0.773 CA 1.494 23 residues pruned to eliminate duplicates Z: 20 28.321 2.148 0.913 0.487 1.000 0.789 CB 1.603 20 residues pruned to eliminate duplicates Z: 50 46.950 2.228 0.751 0.566 0.959 0.694 CA 1.681 50 residues pruned to eliminate duplicates Z: 45 39.436 2.133 0.839 0.465 0.955 0.659 CB 1.645 45 residues pruned to eliminate duplicates Z: 20 29.350 2.132 0.925 0.524 1.000 0.737 CB 1.602 20 residues pruned to eliminate duplicates Z: 21 29.370 2.068 0.967 0.569 0.950 0.750 CA 1.589 21 residues pruned to eliminate duplicates Z: 53 49.779 2.211 0.920 0.527 0.981 0.558 CB 1.614 53 residues pruned to eliminate duplicates Z: 19 34.209 2.205 1.128 0.569 0.944 0.722 CA 1.702 19 residues pruned to eliminate duplicates Z: 22 24.586 1.973 0.727 0.693 0.952 0.714 CA 1.385 22 residues pruned to eliminate duplicates Z: 25 19.518 1.935 0.540 0.571 0.875 0.583 CA 1.426 25 residues pruned to eliminate duplicates Z: 21 23.350 2.025 0.756 0.712 0.900 0.650 CB 1.346 21 residues pruned to eliminate duplicates Z: 40 26.478 2.067 0.780 0.536 0.846 0.564 CB 1.315 40 residues pruned to eliminate duplicates Z: 22 21.961 1.963 0.740 0.641 0.905 0.619 CB 1.360 22 residues pruned to eliminate duplicates Z: 70 50.198 2.172 0.958 0.521 0.928 0.609 CB 1.501 70 residues pruned to eliminate duplicates Z: 22 24.430 2.010 0.824 0.653 0.952 0.619 CB 1.324 22 residues pruned to eliminate duplicates Z: 40 29.966 2.045 0.800 0.558 0.897 0.590 CB 1.373 40 residues pruned to eliminate duplicates Z: 22 24.005 1.989 0.787 0.657 0.905 0.571 CB 1.408 22 residues pruned to eliminate duplicates Z: 21 21.992 2.025 0.716 0.698 0.850 0.550 CB 1.390 21 residues pruned to eliminate duplicates Z: 21 24.147 2.054 0.766 0.682 0.900 0.550 CB 1.399 21 residues pruned to eliminate duplicates Z: 42 29.488 2.080 0.782 0.509 0.902 0.585 CB 1.364 42 residues pruned to eliminate duplicates Z: 22 21.555 2.005 0.767 0.638 0.857 0.667 CB 1.361 22 residues pruned to eliminate duplicates Z: 29 22.404 1.978 0.800 0.616 0.857 0.500 CB 1.243 29 residues pruned to eliminate duplicates Z: 20 28.471 2.066 1.002 0.719 0.947 0.526 CB 1.368 20 residues pruned to eliminate duplicates Z: 33 31.360 2.010 0.924 0.655 0.906 0.562 CB 1.370 33 residues pruned to eliminate duplicates Z: 8 5.050 1.430 1.040 0.411 0.714 0.571 N 1.006 Z: 6 3.045 1.200 0.997 0.252 1.000 0.400 O 0.756 Z: 14 20.111 2.158 0.752 0.788 0.923 0.538 CB 1.241 Z: 13 17.520 2.109 0.431 0.826 1.000 0.500 CB 1.264 14 residues pruned to eliminate duplicates Z: 12 24.911 2.149 0.759 0.878 1.000 0.545 CB 1.442 13 residues pruned to eliminate duplicates Z: 11 18.925 2.220 0.547 0.911 1.000 0.800 CB 1.235 11 residues pruned to eliminate duplicates Z: 33 20.837 1.792 0.776 0.621 0.938 0.500 CB 1.101 35 residues pruned to eliminate duplicates Z: 12 23.307 2.122 0.870 0.910 1.000 0.545 CB 1.256 12 residues pruned to eliminate duplicates Z: 41 26.006 1.906 0.826 0.538 0.875 0.625 CB 1.301 41 residues pruned to eliminate duplicates Z: 24 17.010 1.898 0.689 0.600 0.826 0.696 CB 1.217 17 residues pruned to eliminate duplicates Z: 12 24.730 2.141 0.970 0.902 1.000 0.727 CB 1.260 18 residues pruned to eliminate duplicates Z: 11 23.801 2.249 1.001 0.909 0.900 0.400 CB 1.319 12 residues pruned to eliminate duplicates Z: 6 5.055 1.472 0.644 0.390 1.000 0.400 CA 1.049 6 residues pruned to eliminate duplicates Z: 19 21.471 2.052 0.670 0.594 0.889 0.389 CA 1.518 19 residues pruned to eliminate duplicates Z: 13 14.195 1.703 0.609 0.703 1.000 0.583 CA 1.243 13 residues pruned to eliminate duplicates Z: 18 21.223 2.110 0.621 0.580 0.941 0.471 CA 1.480 18 residues pruned to eliminate duplicates Z: 19 17.633 2.080 0.566 0.511 0.833 0.389 CA 1.514 19 residues pruned to eliminate duplicates Z: 19 20.367 2.102 0.627 0.524 0.889 0.333 CA 1.543 19 residues pruned to eliminate duplicates Z: 10 14.041 1.800 0.643 0.802 1.000 0.444 CA 1.215 10 residues pruned to eliminate duplicates Z: 19 20.855 2.090 0.635 0.512 0.944 0.556 CA 1.504 19 residues pruned to eliminate duplicates Z: 19 19.118 2.112 0.421 0.542 0.944 0.500 CA 1.525 19 residues pruned to eliminate duplicates Z: 19 17.300 2.000 0.709 0.480 0.944 0.500 CA 1.289 19 residues pruned to eliminate duplicates Z: 18 16.758 2.112 0.639 0.430 0.824 0.353 CA 1.532 18 residues pruned to eliminate duplicates Z: 20 19.462 2.019 0.518 0.575 1.000 0.526 CA 1.355 20 residues pruned to eliminate duplicates Z: 46 39.802 2.181 0.937 0.529 0.889 0.778 CA 1.535 46 residues pruned to eliminate duplicates Z: 20 24.542 2.071 1.009 0.514 0.842 0.737 CB 1.585 20 residues pruned to eliminate duplicates Z: 45 34.509 2.117 0.886 0.488 0.909 0.614 CA 1.451 45 residues pruned to eliminate duplicates Z: 8 7.041 1.981 0.223 0.435 0.857 0.714 CA 1.370 8 residues pruned to eliminate duplicates Z: 20 25.566 2.128 0.835 0.542 0.947 0.842 CB 1.522 20 residues pruned to eliminate duplicates Z: 23 23.005 2.025 0.685 0.480 1.000 0.636 CA 1.467 23 residues pruned to eliminate duplicates Z: 47 45.625 2.183 0.968 0.539 0.957 0.696 CA 1.575 47 residues pruned to eliminate duplicates Z: 21 24.410 2.048 0.885 0.518 0.950 0.650 CB 1.463 21 residues pruned to eliminate duplicates Z: 28 33.852 2.171 0.973 0.570 0.926 0.704 CB 1.535 28 residues pruned to eliminate duplicates Z: 22 23.154 1.989 0.908 0.504 1.000 0.667 CA 1.326 22 residues pruned to eliminate duplicates Z: 18 22.571 2.027 0.896 0.499 0.941 0.765 CA 1.515 18 residues pruned to eliminate duplicates Z: 19 26.265 2.150 0.873 0.537 0.944 0.889 CA 1.569 19 residues pruned to eliminate duplicates Z: 43 38.932 2.171 0.898 0.529 0.905 0.738 CA 1.567 43 residues pruned to eliminate duplicates Z: 49 43.483 2.135 0.901 0.534 0.958 0.667 CB 1.561 49 residues pruned to eliminate duplicates Z: 48 40.060 2.157 0.900 0.516 0.936 0.702 CA 1.499 48 residues pruned to eliminate duplicates Z: 19 27.618 2.140 0.916 0.613 1.000 0.889 CA 1.427 19 residues pruned to eliminate duplicates Z: 18 28.806 2.168 0.870 0.611 1.000 0.765 CB 1.551 18 residues pruned to eliminate duplicates Z: 29 36.769 2.207 1.020 0.536 0.929 0.714 CA 1.620 29 residues pruned to eliminate duplicates Z: 28 38.666 2.204 0.983 0.537 1.000 0.704 CA 1.643 28 residues pruned to eliminate duplicates Z: 47 50.090 2.184 1.099 0.572 0.935 0.696 CB 1.607 47 residues pruned to eliminate duplicates Z: 43 40.427 2.108 0.949 0.489 0.952 0.619 CA 1.611 43 residues pruned to eliminate duplicates Z: 43 44.863 2.141 1.001 0.524 0.952 0.762 CA 1.656 43 residues pruned to eliminate duplicates Z: 30 42.946 2.202 1.099 0.574 0.966 0.655 CB 1.663 30 residues pruned to eliminate duplicates Z: 49 40.634 2.048 1.003 0.498 0.958 0.667 CB 1.495 49 residues pruned to eliminate duplicates Z: 28 43.509 2.240 1.147 0.602 0.926 0.741 CA 1.707 28 residues pruned to eliminate duplicates Z: 48 47.132 2.172 0.958 0.538 0.979 0.702 CB 1.591 48 residues pruned to eliminate duplicates Z: 30 43.347 2.176 1.080 0.549 1.000 0.655 CA 1.695 30 residues pruned to eliminate duplicates Z: 29 39.509 2.186 1.094 0.553 0.929 0.679 CB 1.669 29 residues pruned to eliminate duplicates Z: 46 45.130 2.176 0.982 0.530 0.956 0.667 CA 1.584 46 residues pruned to eliminate duplicates Z: 30 37.507 2.213 1.043 0.513 0.931 0.655 CA 1.634 30 residues pruned to eliminate duplicates Z: 47 50.192 2.203 1.041 0.562 0.957 0.739 CB 1.620 47 residues pruned to eliminate duplicates Z: 28 47.545 2.222 1.391 0.565 0.963 0.704 CA 1.679 28 residues pruned to eliminate duplicates Z: 30 42.314 2.180 1.247 0.562 0.897 0.690 CA 1.684 30 residues pruned to eliminate duplicates Z: 30 39.912 2.189 1.084 0.539 1.000 0.690 CA 1.563 30 residues pruned to eliminate duplicates Z: 20 31.991 2.145 1.204 0.569 0.895 0.684 CA 1.623 20 residues pruned to eliminate duplicates Z: 25 25.835 2.073 0.882 0.445 0.958 0.625 CB 1.493 25 residues pruned to eliminate duplicates Z: 47 52.840 2.180 1.142 0.540 0.957 0.761 CA 1.677 47 residues pruned to eliminate duplicates Z: 51 39.205 2.025 0.930 0.458 0.940 0.600 CA 1.575 51 residues pruned to eliminate duplicates Z: 51 40.023 2.042 1.016 0.478 0.920 0.600 CA 1.529 51 residues pruned to eliminate duplicates Z: 62 51.708 2.119 0.974 0.515 0.967 0.656 CA 1.612 62 residues pruned to eliminate duplicates Z: 29 43.080 2.207 1.050 0.572 1.000 0.643 CA 1.680 29 residues pruned to eliminate duplicates Z: 50 40.635 2.056 0.987 0.543 0.898 0.633 CA 1.517 50 residues pruned to eliminate duplicates Z: 29 45.420 2.210 1.150 0.560 1.000 0.714 CB 1.704 29 residues pruned to eliminate duplicates Z: 28 40.423 2.193 1.111 0.567 0.963 0.778 CA 1.635 28 residues pruned to eliminate duplicates Z: 46 47.024 2.136 1.018 0.565 0.978 0.778 CA 1.562 46 residues pruned to eliminate duplicates 299 residues left after pruning, divided into chains as follows: A: 109 B: 41 C: 149 CC for partial structure against native data = 42.76 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.558, Connect. = 0.701 for dens.mod. cycle 1 = 0.300, Contrast = 0.651, Connect. = 0.736 for dens.mod. cycle 2 = 0.300, Contrast = 0.781, Connect. = 0.768 for dens.mod. cycle 3 = 0.300, Contrast = 0.802, Connect. = 0.771 for dens.mod. cycle 4 = 0.300, Contrast = 0.820, Connect. = 0.774 for dens.mod. cycle 5 = 0.300, Contrast = 0.827, Connect. = 0.776 for dens.mod. cycle 6 = 0.300, Contrast = 0.833, Connect. = 0.777 for dens.mod. cycle 7 = 0.300, Contrast = 0.834, Connect. = 0.778 for dens.mod. cycle 8 = 0.300, Contrast = 0.836, Connect. = 0.779 for dens.mod. cycle 9 = 0.300, Contrast = 0.835, Connect. = 0.780 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1640 peaks > 0.5 sigma used to seed fragment search Space for about 510 unique residues taking solvent into account 376 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 22 43.972 2.423 0.583 0.927 1.000 0.762 CA 1.753 B: 22 39.144 2.399 0.545 0.939 1.000 0.714 CA 1.602 22 residues pruned to eliminate duplicates C: 21 39.262 2.446 0.449 0.926 0.950 0.650 CA 1.829 21 residues pruned to eliminate duplicates D: 23 39.288 2.322 0.673 0.923 0.955 0.773 CA 1.588 23 residues pruned to eliminate duplicates E: 23 25.713 2.262 0.306 0.900 0.955 0.773 CA 1.389 23 residues pruned to eliminate duplicates F: 25 45.213 2.182 0.897 0.923 1.000 0.667 CA 1.566 G: 17 42.704 2.423 0.781 0.926 0.938 0.562 CA 1.850 17 residues pruned to eliminate duplicates H: 23 32.667 2.265 0.525 0.887 1.000 0.818 CA 1.454 23 residues pruned to eliminate duplicates I: 22 37.118 2.323 0.592 0.907 1.000 0.810 CA 1.557 22 residues pruned to eliminate duplicates J: 24 45.982 2.313 0.636 0.909 1.000 0.696 CA 1.798 22 residues pruned to eliminate duplicates K: 22 45.842 2.412 0.680 0.918 0.952 0.619 CA 1.829 22 residues pruned to eliminate duplicates L: 19 45.613 2.285 0.965 0.895 0.944 0.611 CA 1.818 24 residues pruned to eliminate duplicates M: 29 39.134 2.194 1.163 0.583 0.893 0.750 CA 1.611 N: 21 52.246 2.422 0.780 0.913 1.000 0.500 CA 1.918 17 residues pruned to eliminate duplicates O: 43 55.159 2.278 0.965 0.574 1.000 0.667 CA 1.770 19 residues pruned to eliminate duplicates P: 20 55.751 2.457 1.119 0.942 1.000 0.579 CA 1.704 25 residues pruned to eliminate duplicates Q: 46 34.166 2.090 0.899 0.509 0.867 0.667 CB 1.468 R: 21 43.788 2.400 0.810 0.921 1.000 0.850 CA 1.586 21 residues pruned to eliminate duplicates S: 9 16.104 2.351 0.400 0.624 0.875 0.750 CA 1.760 5 residues pruned to eliminate duplicates T: 21 30.279 2.191 0.976 0.491 1.000 0.700 CA 1.579 21 residues pruned to eliminate duplicates U: 35 30.553 2.123 0.667 0.438 0.941 0.588 CB 1.677 35 residues pruned to eliminate duplicates V: 30 39.663 2.285 0.823 0.666 0.897 0.586 CA 1.692 30 residues pruned to eliminate duplicates W: 10 17.291 2.047 0.816 0.835 0.889 0.556 CB 1.307 X: 24 49.917 2.258 0.763 0.913 1.000 0.696 CA 1.851 24 residues pruned to eliminate duplicates Y: 30 43.407 2.203 1.127 0.513 1.000 0.724 CA 1.698 29 residues pruned to eliminate duplicates Z: 23 34.132 2.222 0.695 0.931 0.955 0.909 CA 1.415 23 residues pruned to eliminate duplicates Z: 8 8.472 1.770 0.744 0.483 0.857 0.571 CA 1.231 Z: 22 30.765 2.264 0.458 0.935 1.000 0.905 CA 1.418 20 residues pruned to eliminate duplicates Z: 48 45.225 2.141 1.081 0.524 0.915 0.681 CA 1.580 30 residues pruned to eliminate duplicates Z: 24 46.384 2.214 0.929 0.912 1.000 0.609 CA 1.604 23 residues pruned to eliminate duplicates Z: 29 37.696 2.105 1.092 0.573 1.000 0.607 CA 1.508 29 residues pruned to eliminate duplicates Z: 10 17.985 2.077 0.575 0.816 1.000 0.444 CB 1.393 10 residues pruned to eliminate duplicates Z: 39 37.435 2.125 0.945 0.492 0.947 0.658 CB 1.564 29 residues pruned to eliminate duplicates Z: 22 44.160 2.293 0.839 0.930 1.000 0.762 CA 1.598 22 residues pruned to eliminate duplicates Z: 24 36.205 2.265 0.509 0.899 0.957 0.609 CA 1.650 24 residues pruned to eliminate duplicates Z: 20 42.662 2.444 0.771 0.914 0.947 0.789 CA 1.688 20 residues pruned to eliminate duplicates Z: 8 9.796 1.870 0.829 0.308 1.000 0.429 CA 1.339 8 residues pruned to eliminate duplicates Z: 18 37.166 2.290 0.782 0.865 0.941 0.706 CA 1.719 18 residues pruned to eliminate duplicates Z: 10 15.952 2.117 0.582 0.846 1.000 0.667 CA 1.180 11 residues pruned to eliminate duplicates Z: 23 32.790 2.228 0.558 0.930 1.000 0.864 CA 1.409 23 residues pruned to eliminate duplicates Z: 12 25.762 2.086 1.137 0.897 1.000 0.364 CB 1.247 Z: 22 52.222 2.347 0.926 0.918 1.000 0.476 CA 1.778 22 residues pruned to eliminate duplicates Z: 47 47.420 2.319 0.839 0.591 0.913 0.674 CB 1.646 26 residues pruned to eliminate duplicates Z: 13 22.450 2.021 0.647 0.872 1.000 0.667 CA 1.418 13 residues pruned to eliminate duplicates Z: 100 64.219 2.264 0.811 0.548 0.909 0.657 CA 1.652 99 residues pruned to eliminate duplicates Z: 41 34.737 2.128 0.806 0.559 0.950 0.650 CB 1.421 19 residues pruned to eliminate duplicates Z: 15 15.988 2.012 0.571 0.401 1.000 0.429 CB 1.500 11 residues pruned to eliminate duplicates Z: 70 48.740 2.187 0.911 0.525 0.913 0.652 CB 1.501 70 residues pruned to eliminate duplicates Z: 22 37.697 2.289 0.840 0.897 0.952 0.762 CA 1.468 22 residues pruned to eliminate duplicates Z: 25 35.036 2.286 1.088 0.464 0.917 0.708 CB 1.695 25 residues pruned to eliminate duplicates Z: 25 25.629 2.051 0.849 0.498 0.958 0.583 CA 1.442 25 residues pruned to eliminate duplicates Z: 10 18.771 2.112 0.804 0.741 1.000 0.556 CA 1.323 9 residues pruned to eliminate duplicates Z: 22 45.464 2.394 0.721 0.916 1.000 0.857 CA 1.700 22 residues pruned to eliminate duplicates Z: 13 18.183 2.015 0.853 0.535 0.833 0.583 CB 1.630 13 residues pruned to eliminate duplicates Z: 10 18.115 2.138 0.658 0.792 1.000 0.778 CA 1.319 10 residues pruned to eliminate duplicates Z: 21 48.248 2.394 1.050 0.927 0.950 0.600 CA 1.622 21 residues pruned to eliminate duplicates Z: 21 23.697 2.071 0.748 0.683 0.900 0.750 CB 1.375 21 residues pruned to eliminate duplicates Z: 21 31.694 2.427 0.330 0.904 1.000 0.900 CA 1.564 21 residues pruned to eliminate duplicates Z: 97 63.150 2.149 0.944 0.534 0.948 0.635 CB 1.574 90 residues pruned to eliminate duplicates Z: 19 27.023 2.228 0.827 0.491 0.944 0.667 CA 1.672 19 residues pruned to eliminate duplicates Z: 61 51.171 2.117 1.012 0.508 0.967 0.733 CA 1.592 61 residues pruned to eliminate duplicates Z: 13 21.282 2.033 0.818 0.870 0.833 0.583 CB 1.456 13 residues pruned to eliminate duplicates Z: 65 44.023 2.118 0.833 0.505 0.938 0.672 CB 1.505 65 residues pruned to eliminate duplicates Z: 19 22.555 2.099 0.581 0.611 0.944 0.556 CA 1.528 Z: 19 19.621 1.929 0.934 0.465 0.944 0.500 CB 1.360 18 residues pruned to eliminate duplicates Z: 30 40.960 2.173 1.151 0.551 0.931 0.759 CA 1.664 30 residues pruned to eliminate duplicates Z: 21 40.334 2.385 0.720 0.930 1.000 0.900 CA 1.537 21 residues pruned to eliminate duplicates Z: 30 36.155 2.216 1.091 0.514 0.862 0.586 CA 1.658 30 residues pruned to eliminate duplicates Z: 23 20.638 2.000 0.567 0.628 0.909 0.591 CB 1.370 23 residues pruned to eliminate duplicates Z: 9 16.051 1.955 0.796 0.821 1.000 0.750 CA 1.223 11 residues pruned to eliminate duplicates Z: 10 20.124 2.136 0.645 0.834 1.000 0.667 CA 1.431 10 residues pruned to eliminate duplicates Z: 31 38.053 2.225 0.884 0.517 0.967 0.767 CA 1.685 31 residues pruned to eliminate duplicates Z: 24 28.987 2.139 0.707 0.890 0.870 0.783 CA 1.370 24 residues pruned to eliminate duplicates Z: 72 48.850 2.185 0.891 0.528 0.887 0.634 CB 1.539 72 residues pruned to eliminate duplicates Z: 21 42.204 2.387 0.901 0.897 0.950 0.850 CA 1.566 21 residues pruned to eliminate duplicates Z: 25 31.126 2.203 1.008 0.473 0.917 0.583 CA 1.610 25 residues pruned to eliminate duplicates Z: 13 26.992 2.072 0.993 0.901 1.000 0.750 CB 1.347 13 residues pruned to eliminate duplicates Z: 18 14.070 2.008 0.626 0.379 0.824 0.471 CA 1.444 Z: 112 64.034 2.249 0.869 0.465 0.892 0.568 CB 1.681 111 residues pruned to eliminate duplicates Z: 32 21.749 1.870 0.603 0.600 0.968 0.742 CB 1.224 21 residues pruned to eliminate duplicates Z: 63 45.013 2.120 0.941 0.487 0.935 0.677 CA 1.504 63 residues pruned to eliminate duplicates Z: 137 68.975 2.214 0.831 0.511 0.904 0.610 CB 1.594 137 residues pruned to eliminate duplicates Z: 7 9.539 1.808 0.742 0.747 1.000 0.667 CA 0.991 7 residues pruned to eliminate duplicates Z: 34 27.396 2.123 0.898 0.336 0.848 0.545 CA 1.669 34 residues pruned to eliminate duplicates Z: 7 7.272 1.831 -0.003 0.723 0.833 0.833 O 1.596 Z: 12 26.214 2.129 0.802 0.889 1.000 0.727 CA 1.484 12 residues pruned to eliminate duplicates Z: 21 19.255 2.046 0.569 0.656 0.850 0.700 CB 1.365 21 residues pruned to eliminate duplicates Z: 108 56.546 2.186 0.790 0.502 0.860 0.589 CB 1.622 59 residues pruned to eliminate duplicates Z: 9 5.276 1.714 0.735 0.417 0.750 0.625 CB 0.912 9 residues pruned to eliminate duplicates Z: 21 24.686 2.164 0.926 0.451 0.950 0.600 CB 1.465 21 residues pruned to eliminate duplicates Z: 39 25.570 2.128 0.666 0.459 0.816 0.553 CB 1.496 36 residues pruned to eliminate duplicates Z: 29 42.243 2.258 1.258 0.544 0.929 0.643 CB 1.616 29 residues pruned to eliminate duplicates Z: 12 26.330 2.104 0.807 0.920 1.000 0.818 CA 1.471 12 residues pruned to eliminate duplicates Z: 13 18.844 2.013 0.481 0.877 1.000 0.917 CA 1.325 18 residues pruned to eliminate duplicates Z: 27 41.928 2.279 1.081 0.569 0.962 0.577 CA 1.686 27 residues pruned to eliminate duplicates Z: 9 16.654 1.888 0.615 0.836 1.000 0.875 CA 1.445 9 residues pruned to eliminate duplicates Z: 8 7.485 1.731 0.254 0.484 1.000 0.714 CA 1.324 8 residues pruned to eliminate duplicates Z: 12 25.856 2.157 0.794 0.874 1.000 0.636 CA 1.466 12 residues pruned to eliminate duplicates Z: 13 26.435 2.073 0.851 0.857 1.000 0.583 CA 1.465 13 residues pruned to eliminate duplicates Z: 15 20.681 2.036 1.003 0.577 0.786 0.500 CB 1.602 15 residues pruned to eliminate duplicates Z: 15 17.368 2.076 0.743 0.446 0.929 0.714 CA 1.460 15 residues pruned to eliminate duplicates Z: 8 7.483 1.931 0.542 0.379 0.857 0.571 CB 1.260 8 residues pruned to eliminate duplicates Z: 70 53.028 2.210 1.007 0.550 0.899 0.667 CB 1.526 70 residues pruned to eliminate duplicates Z: 20 23.907 2.059 0.814 0.532 0.947 0.684 CA 1.502 20 residues pruned to eliminate duplicates Z: 66 51.854 2.261 0.784 0.562 0.923 0.569 CB 1.626 67 residues pruned to eliminate duplicates Z: 47 47.458 2.312 0.785 0.592 0.935 0.543 CB 1.662 47 residues pruned to eliminate duplicates Z: 19 26.453 2.227 0.913 0.477 0.889 0.611 CB 1.686 20 residues pruned to eliminate duplicates Z: 22 39.717 2.227 0.863 0.913 0.952 0.762 CA 1.553 22 residues pruned to eliminate duplicates Z: 72 53.343 2.241 0.728 0.551 0.944 0.648 CA 1.648 49 residues pruned to eliminate duplicates Z: 13 22.388 2.093 0.745 0.832 1.000 0.583 CA 1.328 13 residues pruned to eliminate duplicates Z: 10 11.977 1.837 0.566 0.829 0.778 0.444 CA 1.342 10 residues pruned to eliminate duplicates Z: 62 52.402 2.267 0.685 0.565 0.967 0.623 CA 1.706 62 residues pruned to eliminate duplicates Z: 13 20.407 2.102 0.541 0.858 1.000 0.833 CA 1.339 13 residues pruned to eliminate duplicates Z: 18 26.414 2.144 0.935 0.571 0.941 0.824 CA 1.532 18 residues pruned to eliminate duplicates Z: 31 35.853 2.247 0.944 0.509 0.900 0.667 CB 1.650 31 residues pruned to eliminate duplicates Z: 20 40.175 2.506 0.524 0.929 1.000 0.895 CA 1.689 20 residues pruned to eliminate duplicates Z: 12 6.087 1.805 0.592 0.155 0.818 0.545 CA 1.192 12 residues pruned to eliminate duplicates Z: 11 10.827 1.721 0.398 0.808 0.900 0.800 CA 1.209 11 residues pruned to eliminate duplicates Z: 6 5.694 1.326 0.628 0.754 1.000 0.600 N 0.940 6 residues pruned to eliminate duplicates Z: 34 32.368 2.136 0.783 0.473 0.939 0.606 CA 1.618 36 residues pruned to eliminate duplicates Z: 20 16.053 2.096 0.636 0.488 0.895 0.421 CA 1.214 13 residues pruned to eliminate duplicates Z: 9 15.011 2.180 0.749 0.852 0.750 0.625 CB 1.372 9 residues pruned to eliminate duplicates Z: 13 24.044 2.140 0.630 0.881 1.000 0.833 CA 1.441 13 residues pruned to eliminate duplicates Z: 6 11.576 2.070 0.341 0.870 1.000 0.800 CA 1.361 Z: 12 12.224 1.611 0.454 0.864 1.000 0.727 CA 1.154 12 residues pruned to eliminate duplicates Z: 17 15.291 2.202 0.640 0.291 0.875 0.562 CB 1.529 17 residues pruned to eliminate duplicates Z: 21 32.679 2.370 0.427 0.919 1.000 0.900 CA 1.522 21 residues pruned to eliminate duplicates Z: 16 33.021 2.217 0.832 0.853 0.933 0.600 CA 1.662 16 residues pruned to eliminate duplicates Z: 9 16.029 1.930 0.578 0.855 1.000 0.750 CA 1.374 9 residues pruned to eliminate duplicates Z: 22 34.831 2.332 0.500 0.869 0.952 0.667 CA 1.667 22 residues pruned to eliminate duplicates Z: 69 45.633 2.262 0.645 0.503 0.912 0.662 CA 1.626 69 residues pruned to eliminate duplicates Z: 19 25.816 2.216 0.721 0.569 1.000 0.611 CA 1.493 17 residues pruned to eliminate duplicates Z: 21 21.088 2.001 0.601 0.678 1.000 0.650 CB 1.250 17 residues pruned to eliminate duplicates Z: 17 20.650 2.115 0.589 0.566 0.875 0.562 CA 1.648 17 residues pruned to eliminate duplicates Z: 30 21.100 2.100 0.753 0.443 0.828 0.655 CB 1.363 30 residues pruned to eliminate duplicates Z: 19 20.064 2.069 0.500 0.572 1.000 0.611 CA 1.422 18 residues pruned to eliminate duplicates Z: 24 43.767 2.225 0.874 0.909 1.000 0.739 CA 1.553 24 residues pruned to eliminate duplicates Z: 19 30.468 2.267 0.876 0.516 1.000 0.667 CA 1.662 25 residues pruned to eliminate duplicates Z: 6 3.157 1.795 0.970 0.385 0.800 0.400 CB 0.564 Z: 21 33.233 2.250 0.630 0.882 0.950 0.850 CA 1.543 21 residues pruned to eliminate duplicates Z: 47 43.342 2.301 0.767 0.568 0.935 0.609 CB 1.574 47 residues pruned to eliminate duplicates Z: 7 12.734 1.982 0.468 0.826 1.000 1.000 CA 1.348 7 residues pruned to eliminate duplicates Z: 39 40.155 2.131 1.122 0.483 0.921 0.816 CB 1.591 39 residues pruned to eliminate duplicates Z: 22 39.830 2.314 0.946 0.892 0.952 0.810 CA 1.456 22 residues pruned to eliminate duplicates Z: 19 17.924 2.051 0.473 0.614 0.833 0.444 CA 1.506 19 residues pruned to eliminate duplicates Z: 9 6.579 1.695 0.905 0.353 0.750 0.500 CB 1.125 Z: 14 15.186 1.902 0.848 0.595 0.769 0.462 CB 1.423 14 residues pruned to eliminate duplicates Z: 21 19.389 1.975 0.609 0.522 0.900 0.450 CA 1.483 21 residues pruned to eliminate duplicates Z: 13 20.514 1.955 0.638 0.873 1.000 0.667 CA 1.347 13 residues pruned to eliminate duplicates Z: 7 3.706 1.502 0.805 0.466 0.667 0.333 CB 0.866 7 residues pruned to eliminate duplicates Z: 16 12.162 1.840 0.316 0.469 1.000 0.600 CB 1.339 16 residues pruned to eliminate duplicates Z: 12 21.390 1.962 0.889 0.877 1.000 0.636 CB 1.264 12 residues pruned to eliminate duplicates Z: 10 9.748 1.827 0.455 0.770 0.889 0.778 CA 1.083 10 residues pruned to eliminate duplicates Z: 22 47.986 2.421 0.706 0.923 1.000 0.714 CA 1.781 22 residues pruned to eliminate duplicates Z: 13 25.372 2.077 0.873 0.898 1.000 0.917 CA 1.347 13 residues pruned to eliminate duplicates Z: 8 8.079 1.783 0.682 0.421 0.857 0.286 CA 1.289 8 residues pruned to eliminate duplicates Z: 8 3.901 1.765 0.576 0.468 0.571 0.429 CB 0.958 Z: 87 61.184 2.210 0.896 0.530 0.942 0.674 CB 1.623 43 residues pruned to eliminate duplicates Z: 19 20.960 1.998 0.868 0.539 0.833 0.778 CA 1.529 19 residues pruned to eliminate duplicates Z: 36 40.209 2.098 1.043 0.524 0.943 0.686 CA 1.642 36 residues pruned to eliminate duplicates Z: 23 40.723 2.196 0.925 0.919 1.000 0.636 CA 1.447 23 residues pruned to eliminate duplicates Z: 12 14.849 2.030 0.423 0.578 1.000 0.636 CA 1.438 12 residues pruned to eliminate duplicates Z: 22 20.022 2.053 0.827 0.419 0.857 0.619 CB 1.478 22 residues pruned to eliminate duplicates Z: 9 9.596 1.814 0.276 0.802 1.000 0.875 CA 1.126 9 residues pruned to eliminate duplicates Z: 8 4.098 1.656 -0.194 0.460 0.857 0.429 O 1.411 Z: 8 12.148 1.983 0.144 0.842 1.000 1.000 CB 1.508 7 residues pruned to eliminate duplicates Z: 72 40.972 2.031 0.776 0.518 0.915 0.648 CB 1.446 72 residues pruned to eliminate duplicates Z: 74 51.256 2.223 0.788 0.545 0.890 0.630 CA 1.623 74 residues pruned to eliminate duplicates Z: 9 4.650 1.745 0.158 0.501 0.875 0.500 CB 0.929 4 residues pruned to eliminate duplicates Z: 27 17.518 1.938 0.739 0.391 0.846 0.538 CB 1.352 27 residues pruned to eliminate duplicates Z: 8 5.469 1.688 0.035 0.537 0.857 0.429 CB 1.331 8 residues pruned to eliminate duplicates Z: 9 20.942 2.128 0.858 0.674 0.875 0.750 C 1.823 9 residues pruned to eliminate duplicates Z: 8 5.624 1.697 -0.128 0.520 1.000 0.571 O 1.408 Z: 7 8.192 1.958 0.268 0.514 0.833 0.667 CA 1.594 Z: 8 4.700 1.806 0.520 0.463 0.714 0.571 CB 0.941 8 residues pruned to eliminate duplicates Z: 19 25.820 2.135 0.806 0.604 0.944 0.944 CA 1.514 19 residues pruned to eliminate duplicates Z: 19 23.260 2.012 1.050 0.443 0.889 0.722 CB 1.586 19 residues pruned to eliminate duplicates Z: 8 6.731 1.799 0.096 0.588 1.000 0.286 CB 1.186 8 residues pruned to eliminate duplicates 6 1.571 1.683 -0.097 0.397 0.400 0.400 CA 1.289 ? Z: 50 42.076 2.083 1.034 0.506 0.918 0.714 CA 1.536 50 residues pruned to eliminate duplicates Z: 10 5.582 1.528 0.339 0.381 0.889 0.556 CB 1.161 Z: 66 57.847 2.231 0.962 0.563 0.938 0.692 CB 1.643 66 residues pruned to eliminate duplicates Z: 8 2.688 1.505 0.310 0.315 0.857 0.429 CB 0.738 Z: 47 52.004 2.170 1.071 0.565 0.978 0.739 CA 1.637 47 residues pruned to eliminate duplicates Z: 19 6.951 1.531 0.414 0.258 0.778 0.444 CB 1.284 Z: 66 46.116 2.155 0.949 0.579 0.862 0.646 CB 1.464 73 residues pruned to eliminate duplicates Z: 14 6.638 1.704 0.041 0.618 0.846 0.615 CB 1.097 8 residues pruned to eliminate duplicates Z: 6 6.989 1.882 0.310 0.647 0.800 0.600 O 1.381 6 residues pruned to eliminate duplicates Z: 78 54.935 2.162 0.964 0.548 0.909 0.610 CB 1.548 78 residues pruned to eliminate duplicates Z: 22 29.278 2.149 0.408 0.919 1.000 0.952 CA 1.488 22 residues pruned to eliminate duplicates Z: 18 16.233 2.204 0.557 0.441 0.941 0.647 CB 1.295 18 residues pruned to eliminate duplicates Z: 6 3.636 1.798 0.158 0.296 0.800 0.400 CB 1.226 Z: 12 24.303 2.098 0.731 0.897 1.000 0.727 CB 1.445 16 residues pruned to eliminate duplicates Z: 20 16.426 1.934 0.426 0.595 0.895 0.421 CA 1.395 20 residues pruned to eliminate duplicates Z: 57 44.483 2.123 0.983 0.504 0.946 0.643 CB 1.486 57 residues pruned to eliminate duplicates Z: 24 18.145 1.902 0.650 0.495 0.826 0.696 CB 1.467 24 residues pruned to eliminate duplicates Z: 11 13.886 1.832 0.929 0.501 0.900 0.600 CB 1.379 11 residues pruned to eliminate duplicates Z: 33 34.453 2.156 0.854 0.494 0.938 0.594 CB 1.635 33 residues pruned to eliminate duplicates Z: 8 6.328 1.855 0.625 0.323 0.714 0.429 N 1.350 8 residues pruned to eliminate duplicates Z: 9 5.272 1.605 0.491 0.504 0.750 0.625 CB 1.034 10 residues pruned to eliminate duplicates Z: 22 21.502 1.967 0.656 0.732 0.952 0.857 CB 1.228 22 residues pruned to eliminate duplicates Z: 10 13.579 2.108 1.066 0.498 0.778 0.556 CB 1.340 10 residues pruned to eliminate duplicates Z: 20 26.013 2.035 0.940 0.609 1.000 0.737 CB 1.363 20 residues pruned to eliminate duplicates Z: 49 37.173 2.049 0.910 0.519 0.917 0.583 CB 1.468 49 residues pruned to eliminate duplicates Z: 19 21.374 1.961 0.827 0.570 0.889 0.556 CA 1.478 21 residues pruned to eliminate duplicates Z: 10 6.866 1.991 -0.227 0.529 1.000 0.778 CB 1.445 Z: 12 22.941 2.159 0.612 0.877 1.000 0.727 CA 1.443 12 residues pruned to eliminate duplicates Z: 12 8.410 1.804 -0.039 0.617 1.000 0.636 CB 1.310 13 residues pruned to eliminate duplicates Z: 8 3.098 1.488 0.302 0.361 0.857 0.429 CB 0.819 Z: 32 21.722 2.116 0.616 0.416 0.839 0.548 CA 1.485 32 residues pruned to eliminate duplicates Z: 6 8.803 1.686 1.206 0.588 0.800 0.600 N 1.215 Z: 61 42.237 2.150 0.826 0.529 0.933 0.583 CB 1.447 61 residues pruned to eliminate duplicates Z: 10 8.652 1.772 0.999 0.520 0.889 0.667 CB 0.898 10 residues pruned to eliminate duplicates Z: 15 26.445 2.023 1.022 0.702 0.929 0.857 CA 1.547 15 residues pruned to eliminate duplicates Z: 8 4.227 1.720 0.365 0.211 0.714 0.429 CB 1.338 8 residues pruned to eliminate duplicates Z: 6 4.740 1.864 0.726 0.660 0.800 0.800 CB 0.710 6 residues pruned to eliminate duplicates Z: 61 44.500 2.080 0.920 0.480 0.933 0.633 CB 1.573 61 residues pruned to eliminate duplicates Z: 12 4.109 1.742 -0.141 0.427 0.818 0.545 CB 1.091 12 residues pruned to eliminate duplicates Z: 6 3.379 1.782 0.250 0.300 0.600 0.400 C 1.413 Z: 103 71.803 2.273 0.946 0.522 0.931 0.627 CB 1.689 96 residues pruned to eliminate duplicates Z: 6 6.525 1.513 0.325 0.853 1.000 0.600 C 1.076 6 residues pruned to eliminate duplicates Z: 8 7.693 1.760 0.473 0.461 1.000 0.857 N 1.166 8 residues pruned to eliminate duplicates Z: 7 3.070 1.579 0.366 0.446 0.667 0.667 CA 0.921 7 residues pruned to eliminate duplicates Z: 11 14.212 1.956 0.551 0.872 0.900 0.600 CA 1.200 11 residues pruned to eliminate duplicates Z: 10 5.056 1.597 0.351 0.428 0.889 0.556 CB 0.947 5 residues pruned to eliminate duplicates Z: 71 60.450 2.281 0.856 0.558 0.929 0.629 CA 1.737 71 residues pruned to eliminate duplicates Z: 66 61.193 2.301 0.898 0.563 0.954 0.662 CA 1.714 66 residues pruned to eliminate duplicates Z: 7 2.014 1.748 0.639 0.266 0.333 0.167 CA 1.124 7 residues pruned to eliminate duplicates Z: 7 7.207 1.836 -0.112 0.799 1.000 0.333 CB 1.390 Z: 36 28.357 1.982 0.859 0.449 0.914 0.629 CB 1.500 36 residues pruned to eliminate duplicates Z: 45 32.865 2.030 0.787 0.521 0.932 0.659 CB 1.436 45 residues pruned to eliminate duplicates Z: 6 8.015 1.806 0.853 0.610 0.800 0.800 CB 1.207 6 residues pruned to eliminate duplicates Z: 42 36.718 2.075 0.963 0.518 0.927 0.634 CB 1.492 42 residues pruned to eliminate duplicates Z: 12 14.881 2.091 0.466 0.847 0.909 0.727 CB 1.196 12 residues pruned to eliminate duplicates Z: 12 6.245 1.650 0.190 0.638 0.909 0.727 CB 0.927 10 residues pruned to eliminate duplicates Z: 13 13.315 1.783 0.894 0.481 0.917 0.583 CB 1.267 13 residues pruned to eliminate duplicates Z: 43 50.200 2.269 0.976 0.551 0.976 0.619 CA 1.683 43 residues pruned to eliminate duplicates Z: 59 48.123 2.192 0.968 0.551 0.897 0.603 CB 1.554 59 residues pruned to eliminate duplicates Z: 72 51.964 2.184 0.947 0.513 0.930 0.648 CB 1.540 58 residues pruned to eliminate duplicates Z: 22 21.789 1.969 0.747 0.680 0.952 0.762 CB 1.230 22 residues pruned to eliminate duplicates Z: 67 45.809 2.058 0.833 0.495 0.970 0.697 CB 1.550 67 residues pruned to eliminate duplicates Z: 20 21.876 1.980 0.882 0.563 0.947 0.632 CA 1.338 20 residues pruned to eliminate duplicates Z: 9 2.200 1.599 -0.437 0.493 0.750 0.625 CB 1.162 Z: 56 47.596 2.177 0.893 0.559 0.909 0.655 CA 1.618 56 residues pruned to eliminate duplicates Z: 7 5.385 1.727 0.807 0.390 0.667 0.500 CB 1.188 7 residues pruned to eliminate duplicates Z: 6 9.104 1.812 0.822 0.638 1.000 0.600 CB 1.084 6 residues pruned to eliminate duplicates Z: 34 20.981 1.916 0.583 0.432 0.879 0.545 CB 1.470 40 residues pruned to eliminate duplicates Z: 55 42.976 2.209 0.871 0.457 0.907 0.574 CB 1.629 55 residues pruned to eliminate duplicates Z: 23 20.973 1.902 0.634 0.694 1.000 0.727 CB 1.206 23 residues pruned to eliminate duplicates Z: 10 4.181 1.672 -0.342 0.680 0.889 0.778 CB 1.207 10 residues pruned to eliminate duplicates Z: 19 26.587 2.155 0.761 0.566 1.000 0.722 CA 1.549 19 residues pruned to eliminate duplicates Z: 20 40.272 2.490 0.574 0.911 1.000 0.789 CA 1.670 20 residues pruned to eliminate duplicates Z: 18 20.915 2.212 0.656 0.544 0.882 0.647 CA 1.502 18 residues pruned to eliminate duplicates Z: 65 50.833 2.129 0.909 0.532 0.953 0.750 CB 1.589 65 residues pruned to eliminate duplicates Z: 18 28.545 2.187 0.882 0.576 1.000 0.588 CA 1.564 18 residues pruned to eliminate duplicates Z: 14 8.439 1.807 0.142 0.532 0.923 0.615 CB 1.192 14 residues pruned to eliminate duplicates Z: 8 4.984 1.706 0.601 0.510 0.714 0.571 CB 0.956 Z: 7 2.411 1.630 0.534 0.308 0.500 0.500 CB 0.974 Z: 19 16.840 2.012 0.692 0.381 0.833 0.444 CA 1.589 19 residues pruned to eliminate duplicates Z: 9 5.402 1.626 0.059 0.543 0.875 0.250 CA 1.215 9 residues pruned to eliminate duplicates Z: 6 5.769 1.690 0.750 0.674 0.800 0.600 CB 0.929 Z: 11 14.371 1.711 0.535 0.836 1.000 0.900 CA 1.296 11 residues pruned to eliminate duplicates Z: 7 3.450 1.524 0.399 0.442 0.833 0.333 CB 0.841 Z: 9 8.741 1.820 0.705 0.675 0.750 0.625 CA 1.130 9 residues pruned to eliminate duplicates Z: 6 3.759 1.491 0.423 0.489 0.800 0.400 CB 1.002 Z: 6 6.062 2.202 0.476 0.783 0.400 0.400 CB 1.626 6 residues pruned to eliminate duplicates Z: 6 2.478 1.805 0.116 0.501 0.800 0.800 CB 0.687 Z: 12 30.909 2.226 1.036 0.712 1.000 0.818 CA 1.698 12 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 4.443 1.617 0.599 0.303 1.000 0.167 CA 0.874 7 residues pruned to eliminate duplicates Z: 17 23.758 2.184 0.912 0.551 0.938 0.562 CA 1.444 17 residues pruned to eliminate duplicates Z: 17 22.664 2.201 0.643 0.545 1.000 0.500 CA 1.499 17 residues pruned to eliminate duplicates Z: 19 27.428 2.190 0.826 0.573 1.000 0.611 CA 1.506 19 residues pruned to eliminate duplicates Z: 9 23.728 2.246 0.860 0.792 1.000 0.500 CA 1.555 9 residues pruned to eliminate duplicates Z: 18 25.664 2.262 0.819 0.524 1.000 0.588 CA 1.477 18 residues pruned to eliminate duplicates Z: 18 21.771 2.146 0.713 0.509 1.000 0.412 CA 1.423 18 residues pruned to eliminate duplicates Z: 19 21.597 2.220 0.625 0.532 0.944 0.389 CA 1.447 19 residues pruned to eliminate duplicates Z: 18 21.162 2.250 0.696 0.503 0.882 0.353 CA 1.519 18 residues pruned to eliminate duplicates Z: 19 22.216 2.226 0.821 0.512 0.889 0.556 CA 1.436 19 residues pruned to eliminate duplicates Z: 18 23.624 2.229 0.863 0.525 0.941 0.471 CA 1.430 18 residues pruned to eliminate duplicates Z: 19 21.468 2.181 0.823 0.528 0.889 0.556 CA 1.394 19 residues pruned to eliminate duplicates Z: 88 54.374 2.266 0.725 0.500 0.920 0.586 CA 1.622 96 residues pruned to eliminate duplicates Z: 6 3.304 1.448 0.467 0.440 1.000 0.600 CA 0.740 6 residues pruned to eliminate duplicates Z: 70 55.608 2.294 0.826 0.528 0.913 0.609 CA 1.703 70 residues pruned to eliminate duplicates Z: 69 55.172 2.306 0.743 0.538 0.941 0.618 CA 1.703 69 residues pruned to eliminate duplicates Z: 69 48.896 2.260 0.809 0.510 0.868 0.544 CA 1.655 69 residues pruned to eliminate duplicates Z: 38 32.935 2.217 0.750 0.468 0.892 0.432 CA 1.616 38 residues pruned to eliminate duplicates Z: 11 11.877 1.822 0.850 0.590 0.800 0.600 CB 1.277 11 residues pruned to eliminate duplicates Z: 50 43.381 2.308 0.652 0.544 0.898 0.551 CA 1.734 50 residues pruned to eliminate duplicates Z: 69 56.859 2.305 0.865 0.532 0.912 0.676 CA 1.705 69 residues pruned to eliminate duplicates Z: 106 65.791 2.280 0.882 0.506 0.914 0.619 CA 1.627 106 residues pruned to eliminate duplicates Z: 19 26.002 2.277 0.790 0.426 0.944 0.500 CA 1.720 19 residues pruned to eliminate duplicates Z: 86 60.338 2.306 0.842 0.502 0.918 0.600 CA 1.675 86 residues pruned to eliminate duplicates Z: 91 62.016 2.268 0.789 0.523 0.956 0.556 CA 1.649 91 residues pruned to eliminate duplicates Z: 49 49.982 2.324 0.843 0.555 0.958 0.583 CA 1.666 49 residues pruned to eliminate duplicates Z: 111 62.427 2.243 0.838 0.489 0.891 0.591 CA 1.639 111 residues pruned to eliminate duplicates Z: 70 51.961 2.295 0.678 0.536 0.928 0.594 CA 1.691 70 residues pruned to eliminate duplicates Z: 51 49.986 2.305 0.767 0.568 0.960 0.660 CA 1.692 51 residues pruned to eliminate duplicates Z: 68 51.996 2.296 0.740 0.501 0.910 0.552 CB 1.745 68 residues pruned to eliminate duplicates Z: 68 52.391 2.310 0.688 0.540 0.940 0.642 CA 1.679 68 residues pruned to eliminate duplicates Z: 34 35.060 2.284 0.624 0.587 0.909 0.636 CA 1.665 34 residues pruned to eliminate duplicates Z: 53 43.284 2.227 0.713 0.517 0.942 0.615 CA 1.642 53 residues pruned to eliminate duplicates Z: 9 20.296 2.398 0.739 0.553 0.875 0.375 CB 1.868 9 residues pruned to eliminate duplicates Z: 77 42.699 2.179 0.540 0.494 0.934 0.618 CA 1.572 77 residues pruned to eliminate duplicates Z: 22 27.058 2.368 0.228 0.908 1.000 0.762 CA 1.442 22 residues pruned to eliminate duplicates Z: 31 37.519 2.296 0.755 0.635 0.933 0.567 CA 1.604 31 residues pruned to eliminate duplicates Z: 51 45.763 2.286 0.755 0.548 0.920 0.640 CA 1.673 51 residues pruned to eliminate duplicates Z: 108 67.993 2.224 0.880 0.559 0.907 0.636 CB 1.638 108 residues pruned to eliminate duplicates Z: 69 54.633 2.278 0.807 0.528 0.912 0.588 CB 1.717 69 residues pruned to eliminate duplicates Z: 50 53.298 2.314 0.879 0.586 0.918 0.633 CA 1.756 50 residues pruned to eliminate duplicates Z: 42 49.176 2.296 0.845 0.581 0.976 0.561 CA 1.719 42 residues pruned to eliminate duplicates Z: 54 47.282 2.241 0.774 0.535 0.962 0.547 CA 1.640 54 residues pruned to eliminate duplicates Z: 40 39.355 2.227 0.709 0.583 0.923 0.590 CA 1.656 40 residues pruned to eliminate duplicates Z: 72 52.975 2.272 0.754 0.493 0.930 0.592 CA 1.709 72 residues pruned to eliminate duplicates Z: 94 63.002 2.298 0.846 0.488 0.914 0.581 CB 1.706 94 residues pruned to eliminate duplicates Z: 69 57.274 2.258 0.744 0.546 0.985 0.691 CB 1.711 69 residues pruned to eliminate duplicates Z: 56 48.041 2.235 0.717 0.533 0.964 0.582 CA 1.696 56 residues pruned to eliminate duplicates Z: 71 57.348 2.286 0.834 0.515 0.943 0.486 CA 1.709 71 residues pruned to eliminate duplicates Z: 77 62.410 2.282 0.853 0.539 0.947 0.658 CA 1.720 77 residues pruned to eliminate duplicates Z: 50 56.722 2.317 0.943 0.587 0.918 0.592 CA 1.802 50 residues pruned to eliminate duplicates Z: 106 71.549 2.271 0.899 0.522 0.924 0.600 CB 1.715 106 residues pruned to eliminate duplicates Z: 67 63.179 2.340 0.860 0.554 0.939 0.697 CA 1.805 67 residues pruned to eliminate duplicates Z: 52 49.896 2.271 0.817 0.534 0.941 0.471 CA 1.740 52 residues pruned to eliminate duplicates Z: 53 57.725 2.281 0.891 0.572 1.000 0.596 CA 1.731 53 residues pruned to eliminate duplicates Z: 42 52.507 2.300 0.964 0.604 0.976 0.634 CA 1.686 42 residues pruned to eliminate duplicates Z: 52 52.408 2.294 0.770 0.575 0.961 0.569 CA 1.750 52 residues pruned to eliminate duplicates Z: 73 61.990 2.310 0.989 0.528 0.917 0.583 CA 1.687 73 residues pruned to eliminate duplicates Z: 42 47.611 2.311 0.864 0.578 0.902 0.683 CA 1.775 42 residues pruned to eliminate duplicates Z: 117 78.050 2.298 0.984 0.523 0.922 0.655 CB 1.685 117 residues pruned to eliminate duplicates Z: 43 44.629 2.288 0.817 0.562 0.929 0.667 CA 1.680 43 residues pruned to eliminate duplicates Z: 43 40.110 2.282 0.719 0.530 0.929 0.738 CA 1.649 43 residues pruned to eliminate duplicates Z: 21 26.613 2.182 0.742 0.488 1.000 0.550 CA 1.584 21 residues pruned to eliminate duplicates Z: 58 56.834 2.287 0.993 0.547 0.930 0.649 CA 1.696 58 residues pruned to eliminate duplicates Z: 19 26.730 2.303 0.815 0.480 0.944 0.667 CA 1.629 19 residues pruned to eliminate duplicates Z: 54 53.380 2.293 0.868 0.543 0.943 0.642 CA 1.739 54 residues pruned to eliminate duplicates Z: 21 27.906 2.211 0.898 0.480 0.950 0.650 CA 1.596 21 residues pruned to eliminate duplicates Z: 99 65.083 2.258 0.943 0.480 0.908 0.602 CB 1.683 99 residues pruned to eliminate duplicates Z: 20 27.756 2.238 0.869 0.502 0.895 0.737 CB 1.698 20 residues pruned to eliminate duplicates Z: 55 50.465 2.258 0.864 0.545 0.926 0.630 CA 1.686 55 residues pruned to eliminate duplicates Z: 21 26.924 2.207 0.776 0.492 0.950 0.650 CA 1.631 21 residues pruned to eliminate duplicates Z: 53 56.289 2.281 0.930 0.555 0.942 0.596 CB 1.783 53 residues pruned to eliminate duplicates Z: 79 63.466 2.291 0.951 0.497 0.949 0.667 CA 1.700 79 residues pruned to eliminate duplicates Z: 52 51.960 2.299 0.841 0.538 0.980 0.647 CA 1.689 52 residues pruned to eliminate duplicates Z: 96 73.223 2.294 0.930 0.514 0.979 0.684 CB 1.709 96 residues pruned to eliminate duplicates Z: 44 42.443 2.229 0.924 0.505 0.953 0.698 CA 1.575 44 residues pruned to eliminate duplicates Z: 44 46.065 2.254 1.061 0.483 0.953 0.558 CA 1.614 44 residues pruned to eliminate duplicates Z: 49 40.709 2.168 1.024 0.460 0.875 0.625 CA 1.594 49 residues pruned to eliminate duplicates Z: 90 61.208 2.217 0.917 0.524 0.921 0.674 CB 1.619 90 residues pruned to eliminate duplicates Z: 27 32.661 2.188 1.019 0.486 0.962 0.692 CA 1.530 27 residues pruned to eliminate duplicates Z: 42 38.948 2.242 0.973 0.428 0.902 0.585 CB 1.641 42 residues pruned to eliminate duplicates Z: 91 56.984 2.178 0.936 0.503 0.911 0.633 CB 1.559 91 residues pruned to eliminate duplicates Z: 44 41.321 2.230 1.015 0.430 0.930 0.581 CA 1.621 44 residues pruned to eliminate duplicates Z: 71 52.620 2.194 0.970 0.521 0.929 0.614 CB 1.535 71 residues pruned to eliminate duplicates Z: 31 37.588 2.278 1.167 0.479 0.867 0.633 CB 1.640 31 residues pruned to eliminate duplicates Z: 25 38.215 2.271 1.202 0.502 0.917 0.708 CA 1.697 25 residues pruned to eliminate duplicates Z: 24 34.658 2.267 1.173 0.488 0.870 0.522 CB 1.708 24 residues pruned to eliminate duplicates Z: 76 60.805 2.291 0.911 0.510 0.933 0.600 CA 1.702 76 residues pruned to eliminate duplicates Z: 29 33.226 2.208 1.053 0.476 0.929 0.750 CA 1.529 29 residues pruned to eliminate duplicates Z: 41 41.798 2.137 1.100 0.500 0.925 0.550 CB 1.592 41 residues pruned to eliminate duplicates Z: 31 36.192 2.230 1.155 0.498 0.867 0.533 CA 1.589 31 residues pruned to eliminate duplicates Z: 23 38.138 2.259 1.293 0.484 0.955 0.545 CA 1.671 23 residues pruned to eliminate duplicates Z: 38 40.215 2.185 1.084 0.544 0.892 0.541 CB 1.559 38 residues pruned to eliminate duplicates Z: 26 41.111 2.257 1.149 0.488 0.960 0.560 CA 1.788 26 residues pruned to eliminate duplicates Z: 29 44.521 2.319 1.195 0.561 0.929 0.643 CB 1.678 29 residues pruned to eliminate duplicates Z: 44 37.395 2.188 0.937 0.430 0.884 0.512 CB 1.637 44 residues pruned to eliminate duplicates Z: 87 58.927 2.221 0.956 0.508 0.919 0.605 CB 1.580 87 residues pruned to eliminate duplicates Z: 68 52.986 2.263 0.924 0.491 0.910 0.716 CB 1.648 68 residues pruned to eliminate duplicates Z: 70 54.064 2.230 0.917 0.563 0.899 0.652 CB 1.595 70 residues pruned to eliminate duplicates Z: 29 36.658 2.203 1.047 0.500 0.929 0.607 CA 1.654 29 residues pruned to eliminate duplicates Z: 46 30.406 2.097 0.707 0.520 0.911 0.578 CB 1.362 46 residues pruned to eliminate duplicates Z: 62 49.193 2.195 1.044 0.454 0.918 0.607 CA 1.603 62 residues pruned to eliminate duplicates Z: 69 54.880 2.224 0.959 0.544 0.941 0.618 CB 1.554 69 residues pruned to eliminate duplicates Z: 10 12.518 2.205 1.027 0.238 0.889 0.778 CA 1.424 10 residues pruned to eliminate duplicates Z: 43 31.468 2.090 0.715 0.557 0.905 0.667 CB 1.417 43 residues pruned to eliminate duplicates Z: 71 49.660 2.198 0.913 0.513 0.900 0.600 CB 1.548 71 residues pruned to eliminate duplicates Z: 69 55.950 2.244 0.985 0.493 0.912 0.662 CB 1.681 69 residues pruned to eliminate duplicates Z: 69 50.362 2.218 0.948 0.509 0.882 0.588 CB 1.587 69 residues pruned to eliminate duplicates Z: 72 47.727 2.153 0.916 0.522 0.944 0.620 CB 1.424 74 residues pruned to eliminate duplicates Z: 6 4.379 1.535 0.861 0.254 0.800 0.600 CB 1.136 6 residues pruned to eliminate duplicates Z: 89 66.304 2.276 0.998 0.516 0.909 0.580 CB 1.682 89 residues pruned to eliminate duplicates Z: 16 19.981 2.016 0.954 0.477 0.867 0.467 CB 1.548 16 residues pruned to eliminate duplicates Z: 42 34.485 2.137 0.904 0.535 0.878 0.610 CB 1.456 42 residues pruned to eliminate duplicates Z: 13 24.131 2.130 1.099 0.649 1.000 0.583 CB 1.356 13 residues pruned to eliminate duplicates Z: 51 43.208 2.209 1.163 0.477 0.840 0.520 CB 1.559 51 residues pruned to eliminate duplicates Z: 70 49.634 2.198 1.006 0.502 0.884 0.551 CB 1.530 70 residues pruned to eliminate duplicates Z: 57 40.111 2.143 0.855 0.534 0.875 0.571 CB 1.490 57 residues pruned to eliminate duplicates Z: 58 38.033 2.090 0.807 0.514 0.895 0.579 CB 1.470 58 residues pruned to eliminate duplicates Z: 24 22.499 1.983 0.755 0.593 0.913 0.652 CB 1.351 24 residues pruned to eliminate duplicates Z: 20 26.352 2.156 0.692 0.721 0.895 0.684 CB 1.516 20 residues pruned to eliminate duplicates Z: 22 20.266 2.045 0.717 0.645 0.810 0.714 CB 1.359 22 residues pruned to eliminate duplicates Z: 19 23.592 2.135 0.626 0.735 0.889 0.722 CB 1.459 19 residues pruned to eliminate duplicates Z: 43 31.840 2.125 0.830 0.514 0.857 0.571 CB 1.453 43 residues pruned to eliminate duplicates Z: 136 78.916 2.275 0.882 0.528 0.926 0.615 CB 1.666 136 residues pruned to eliminate duplicates Z: 69 49.554 2.193 1.052 0.521 0.868 0.618 CB 1.508 69 residues pruned to eliminate duplicates Z: 37 35.020 2.164 0.863 0.608 0.917 0.611 CB 1.426 37 residues pruned to eliminate duplicates Z: 37 22.294 1.990 0.849 0.524 0.778 0.667 CB 1.268 37 residues pruned to eliminate duplicates Z: 20 27.450 2.128 0.871 0.723 0.895 0.684 CB 1.445 20 residues pruned to eliminate duplicates Z: 57 41.924 2.108 0.949 0.554 0.875 0.554 CB 1.479 57 residues pruned to eliminate duplicates Z: 20 25.724 2.117 0.822 0.717 0.895 0.737 CB 1.405 20 residues pruned to eliminate duplicates Z: 21 27.825 2.086 0.877 0.694 0.950 0.700 CB 1.401 21 residues pruned to eliminate duplicates Z: 21 27.322 2.090 0.820 0.684 0.950 0.700 CB 1.428 21 residues pruned to eliminate duplicates Z: 23 24.643 2.010 0.809 0.623 0.955 0.682 CB 1.348 23 residues pruned to eliminate duplicates Z: 22 23.665 2.022 0.862 0.644 0.952 0.571 CB 1.258 21 residues pruned to eliminate duplicates Z: 6 4.369 1.605 0.216 0.451 1.000 1.000 CB 1.052 6 residues pruned to eliminate duplicates Z: 18 23.008 2.192 0.701 0.505 0.941 0.471 CA 1.581 20 residues pruned to eliminate duplicates Z: 11 14.496 1.948 0.554 0.726 0.900 0.600 CA 1.373 11 residues pruned to eliminate duplicates Z: 22 20.587 1.969 0.612 0.532 0.905 0.286 CA 1.515 22 residues pruned to eliminate duplicates Z: 19 22.344 2.125 0.612 0.548 0.889 0.333 CA 1.650 19 residues pruned to eliminate duplicates Z: 21 18.491 2.067 0.443 0.462 0.950 0.500 CA 1.518 21 residues pruned to eliminate duplicates Z: 21 20.297 2.033 0.661 0.482 0.900 0.400 CA 1.521 21 residues pruned to eliminate duplicates Z: 20 21.563 2.088 0.644 0.528 0.895 0.421 CA 1.566 18 residues pruned to eliminate duplicates Z: 11 10.419 1.745 0.591 0.754 0.900 0.600 CA 1.051 11 residues pruned to eliminate duplicates Z: 19 18.216 2.130 0.462 0.538 0.889 0.500 CA 1.495 19 residues pruned to eliminate duplicates Z: 17 18.495 2.116 0.484 0.568 0.938 0.500 CA 1.471 17 residues pruned to eliminate duplicates Z: 17 18.638 2.168 0.568 0.520 0.875 0.438 CA 1.536 17 residues pruned to eliminate duplicates Z: 49 49.186 2.272 1.002 0.569 0.938 0.479 CB 1.558 49 residues pruned to eliminate duplicates Z: 68 54.898 2.234 0.940 0.536 0.925 0.642 CB 1.615 68 residues pruned to eliminate duplicates Z: 19 21.040 2.204 0.836 0.403 0.889 0.500 CB 1.527 19 residues pruned to eliminate duplicates Z: 48 44.896 2.285 0.802 0.568 0.915 0.638 CB 1.629 48 residues pruned to eliminate duplicates Z: 68 50.095 2.242 0.825 0.551 0.925 0.672 CB 1.538 68 residues pruned to eliminate duplicates Z: 48 50.272 2.304 0.939 0.558 0.936 0.660 CB 1.656 48 residues pruned to eliminate duplicates Z: 20 24.973 2.262 0.947 0.409 0.947 0.526 CB 1.511 20 residues pruned to eliminate duplicates Z: 70 52.479 2.215 0.905 0.543 0.928 0.652 CB 1.548 70 residues pruned to eliminate duplicates Z: 50 47.339 2.276 0.962 0.534 0.898 0.612 CB 1.631 50 residues pruned to eliminate duplicates Z: 70 47.988 2.203 0.836 0.525 0.899 0.594 CB 1.551 70 residues pruned to eliminate duplicates Z: 47 47.240 2.300 1.002 0.557 0.891 0.630 CB 1.605 47 residues pruned to eliminate duplicates Z: 117 59.512 2.144 0.858 0.501 0.922 0.647 CB 1.503 117 residues pruned to eliminate duplicates Z: 49 43.934 2.289 0.855 0.551 0.896 0.583 CB 1.586 49 residues pruned to eliminate duplicates Z: 48 45.619 2.292 0.770 0.564 0.936 0.617 CB 1.646 48 residues pruned to eliminate duplicates Z: 69 45.652 2.162 0.816 0.534 0.912 0.574 CB 1.496 69 residues pruned to eliminate duplicates Z: 20 17.653 2.190 0.852 0.414 0.842 0.526 CB 1.297 20 residues pruned to eliminate duplicates Z: 20 23.307 2.195 0.773 0.445 0.947 0.579 CB 1.534 20 residues pruned to eliminate duplicates Z: 50 48.640 2.271 0.945 0.553 0.918 0.551 CB 1.628 50 residues pruned to eliminate duplicates Z: 47 50.455 2.313 0.930 0.570 0.957 0.652 CB 1.628 47 residues pruned to eliminate duplicates Z: 48 48.230 2.308 0.925 0.545 0.936 0.511 CB 1.618 48 residues pruned to eliminate duplicates Z: 50 46.265 2.255 0.856 0.559 0.939 0.612 CB 1.588 50 residues pruned to eliminate duplicates Z: 48 52.255 2.289 1.039 0.569 0.915 0.596 CB 1.670 48 residues pruned to eliminate duplicates Z: 32 39.989 2.262 0.949 0.621 0.935 0.645 CA 1.554 32 residues pruned to eliminate duplicates Z: 31 42.003 2.265 1.015 0.617 0.933 0.567 CA 1.611 31 residues pruned to eliminate duplicates Z: 78 59.199 2.219 0.914 0.539 0.935 0.675 CA 1.635 78 residues pruned to eliminate duplicates Z: 29 46.005 2.346 0.980 0.661 0.929 0.571 CA 1.737 29 residues pruned to eliminate duplicates Z: 47 47.065 2.207 1.020 0.515 0.935 0.522 CA 1.640 47 residues pruned to eliminate duplicates Z: 73 58.500 2.197 0.973 0.578 0.917 0.653 CB 1.610 73 residues pruned to eliminate duplicates Z: 30 45.156 2.339 1.035 0.653 0.931 0.724 CA 1.641 30 residues pruned to eliminate duplicates Z: 30 39.452 2.331 0.855 0.650 0.897 0.690 CA 1.644 30 residues pruned to eliminate duplicates Z: 45 42.007 2.225 0.922 0.527 0.932 0.614 CA 1.547 45 residues pruned to eliminate duplicates Z: 61 38.204 2.069 0.864 0.463 0.900 0.567 CA 1.476 61 residues pruned to eliminate duplicates Z: 29 50.376 2.347 1.131 0.680 0.929 0.571 CA 1.737 29 residues pruned to eliminate duplicates Z: 30 42.607 2.315 1.012 0.639 0.931 0.621 CA 1.603 30 residues pruned to eliminate duplicates Z: 32 46.599 2.284 0.969 0.626 1.000 0.581 CA 1.653 32 residues pruned to eliminate duplicates Z: 33 46.596 2.159 1.074 0.588 1.000 0.438 CB 1.691 33 residues pruned to eliminate duplicates Z: 52 49.066 2.184 0.977 0.577 0.941 0.588 CB 1.569 52 residues pruned to eliminate duplicates Z: 66 55.655 2.263 0.987 0.546 0.923 0.631 CB 1.590 66 residues pruned to eliminate duplicates Z: 48 51.806 2.310 1.020 0.567 0.915 0.574 CB 1.659 48 residues pruned to eliminate duplicates Z: 79 43.852 2.076 0.947 0.420 0.897 0.538 CB 1.488 79 residues pruned to eliminate duplicates Z: 51 46.563 2.222 0.906 0.570 0.940 0.660 CA 1.546 51 residues pruned to eliminate duplicates Z: 29 44.911 2.357 0.952 0.670 0.929 0.607 CA 1.698 29 residues pruned to eliminate duplicates Z: 30 46.760 2.323 1.051 0.647 0.966 0.586 CA 1.645 30 residues pruned to eliminate duplicates Z: 30 47.599 2.282 1.014 0.648 0.966 0.621 CA 1.734 30 residues pruned to eliminate duplicates Z: 98 67.131 2.199 0.981 0.549 0.948 0.619 CB 1.573 98 residues pruned to eliminate duplicates Z: 72 52.641 2.176 0.965 0.515 0.944 0.620 CB 1.526 72 residues pruned to eliminate duplicates Z: 49 39.391 2.175 0.867 0.497 0.896 0.625 CA 1.567 49 residues pruned to eliminate duplicates Z: 37 32.818 2.129 0.735 0.564 0.917 0.556 CA 1.519 37 residues pruned to eliminate duplicates Z: 60 48.674 2.184 0.978 0.552 0.898 0.576 CB 1.552 60 residues pruned to eliminate duplicates Z: 59 42.381 2.102 0.837 0.493 0.948 0.638 CB 1.530 59 residues pruned to eliminate duplicates Z: 80 61.501 2.203 0.936 0.554 0.937 0.646 CB 1.644 80 residues pruned to eliminate duplicates Z: 19 25.894 2.053 0.977 0.555 0.944 0.778 CB 1.509 19 residues pruned to eliminate duplicates Z: 48 41.304 2.167 0.888 0.509 0.936 0.660 CB 1.559 48 residues pruned to eliminate duplicates Z: 21 23.060 2.088 0.786 0.519 0.950 0.700 CB 1.428 21 residues pruned to eliminate duplicates Z: 19 26.802 2.133 0.905 0.584 0.944 0.889 CA 1.518 19 residues pruned to eliminate duplicates Z: 25 28.074 1.959 0.990 0.509 1.000 0.583 CA 1.457 25 residues pruned to eliminate duplicates Z: 19 27.890 2.114 0.910 0.596 1.000 0.833 CA 1.486 19 residues pruned to eliminate duplicates Z: 23 25.462 2.016 0.980 0.492 0.955 0.682 CB 1.437 23 residues pruned to eliminate duplicates Z: 20 27.447 2.127 1.024 0.541 0.947 0.789 CB 1.483 20 residues pruned to eliminate duplicates Z: 96 52.482 2.124 0.915 0.467 0.895 0.621 CA 1.530 96 residues pruned to eliminate duplicates Z: 43 41.924 2.145 1.019 0.538 0.952 0.714 CA 1.511 43 residues pruned to eliminate duplicates Z: 18 28.768 2.147 0.950 0.615 0.941 0.765 CB 1.587 18 residues pruned to eliminate duplicates Z: 66 43.619 2.058 0.882 0.526 0.938 0.631 CB 1.451 66 residues pruned to eliminate duplicates Z: 66 46.902 2.117 0.832 0.519 0.938 0.677 CB 1.568 66 residues pruned to eliminate duplicates Z: 50 42.054 2.108 0.926 0.499 0.939 0.612 CA 1.577 50 residues pruned to eliminate duplicates Z: 67 44.242 2.069 0.928 0.486 0.909 0.652 CB 1.523 67 residues pruned to eliminate duplicates Z: 47 46.867 2.171 1.001 0.564 0.935 0.783 CA 1.600 47 residues pruned to eliminate duplicates Z: 48 48.051 2.145 1.024 0.560 0.936 0.702 CA 1.627 48 residues pruned to eliminate duplicates Z: 27 39.935 2.236 1.067 0.566 0.962 0.577 CA 1.652 27 residues pruned to eliminate duplicates Z: 29 41.252 2.207 1.078 0.560 0.964 0.714 CB 1.663 29 residues pruned to eliminate duplicates Z: 27 42.813 2.251 1.240 0.541 0.962 0.692 CA 1.663 27 residues pruned to eliminate duplicates Z: 47 42.579 2.123 0.928 0.515 0.957 0.696 CB 1.580 47 residues pruned to eliminate duplicates Z: 65 52.248 2.126 0.992 0.537 0.938 0.688 CB 1.586 65 residues pruned to eliminate duplicates Z: 96 64.498 2.172 0.911 0.546 0.947 0.737 CB 1.608 96 residues pruned to eliminate duplicates Z: 44 40.292 2.144 0.925 0.481 0.953 0.628 CB 1.591 44 residues pruned to eliminate duplicates Z: 26 31.442 2.191 1.052 0.494 0.880 0.680 CA 1.598 26 residues pruned to eliminate duplicates Z: 43 41.015 2.132 0.965 0.515 0.952 0.643 CB 1.563 43 residues pruned to eliminate duplicates Z: 41 40.875 2.172 1.028 0.488 0.925 0.700 CA 1.605 41 residues pruned to eliminate duplicates Z: 48 36.833 2.076 0.872 0.464 0.936 0.660 CB 1.531 48 residues pruned to eliminate duplicates Z: 26 43.594 2.244 1.201 0.528 1.000 0.720 CA 1.718 26 residues pruned to eliminate duplicates Z: 27 35.227 2.142 1.226 0.500 0.923 0.769 CA 1.569 27 residues pruned to eliminate duplicates Z: 29 37.872 2.206 1.127 0.560 0.893 0.714 CB 1.612 29 residues pruned to eliminate duplicates Z: 57 47.883 2.121 0.961 0.517 0.964 0.661 CA 1.568 57 residues pruned to eliminate duplicates Z: 49 34.912 2.053 0.914 0.440 0.896 0.667 CB 1.523 49 residues pruned to eliminate duplicates Z: 51 42.745 2.071 0.953 0.488 0.960 0.660 CA 1.576 51 residues pruned to eliminate duplicates Z: 90 49.744 2.058 0.835 0.518 0.944 0.708 CB 1.453 90 residues pruned to eliminate duplicates Z: 29 44.877 2.237 1.190 0.601 0.929 0.821 CA 1.692 29 residues pruned to eliminate duplicates Z: 28 41.630 2.223 1.174 0.534 0.963 0.741 CA 1.666 28 residues pruned to eliminate duplicates Z: 45 40.993 2.120 0.926 0.535 0.955 0.727 CA 1.532 45 residues pruned to eliminate duplicates Z: 29 44.370 2.219 1.175 0.584 0.964 0.786 CA 1.662 29 residues pruned to eliminate duplicates Z: 67 44.905 2.078 0.842 0.501 0.939 0.652 CB 1.537 67 residues pruned to eliminate duplicates Z: 42 29.533 1.980 0.816 0.540 0.927 0.488 CB 1.330 42 residues pruned to eliminate duplicates Z: 29 35.487 2.206 0.884 0.497 0.964 0.714 CA 1.678 29 residues pruned to eliminate duplicates Z: 49 45.202 2.140 0.937 0.512 0.979 0.708 CA 1.589 49 residues pruned to eliminate duplicates Z: 25 20.151 1.960 0.850 0.467 0.875 0.542 CB 1.341 25 residues pruned to eliminate duplicates Z: 25 22.741 1.939 0.935 0.521 0.917 0.667 CB 1.322 25 residues pruned to eliminate duplicates Z: 14 16.754 2.012 0.590 0.478 1.000 0.462 CB 1.486 14 residues pruned to eliminate duplicates Z: 15 14.967 1.966 0.592 0.428 1.000 0.571 CB 1.377 15 residues pruned to eliminate duplicates Z: 39 17.253 1.905 0.525 0.316 0.895 0.368 CB 1.319 39 residues pruned to eliminate duplicates Z: 17 24.771 2.078 0.759 0.523 1.000 0.688 CB 1.657 17 residues pruned to eliminate duplicates Z: 15 18.470 1.944 0.798 0.564 0.929 0.714 CA 1.428 15 residues pruned to eliminate duplicates Z: 65 48.787 2.134 0.917 0.515 0.922 0.750 CB 1.593 65 residues pruned to eliminate duplicates Z: 18 20.860 2.021 0.701 0.543 0.941 0.706 CB 1.499 18 residues pruned to eliminate duplicates Z: 17 21.607 2.074 0.635 0.573 0.938 0.688 CB 1.583 17 residues pruned to eliminate duplicates Z: 50 33.270 2.063 0.798 0.459 0.878 0.612 CB 1.523 50 residues pruned to eliminate duplicates Z: 49 38.805 2.116 0.807 0.484 0.938 0.646 CA 1.588 49 residues pruned to eliminate duplicates Z: 19 20.194 1.980 0.769 0.469 0.944 0.611 CA 1.486 19 residues pruned to eliminate duplicates Z: 48 40.225 2.099 1.099 0.468 0.915 0.660 CB 1.503 48 residues pruned to eliminate duplicates Z: 18 19.116 1.999 0.725 0.490 0.941 0.588 CB 1.444 18 residues pruned to eliminate duplicates Z: 8 8.740 1.856 0.642 0.524 0.857 0.571 CB 1.235 8 residues pruned to eliminate duplicates Z: 16 15.853 2.006 0.674 0.474 0.867 0.400 CB 1.445 16 residues pruned to eliminate duplicates Z: 70 43.639 2.050 0.876 0.496 0.928 0.609 CB 1.478 70 residues pruned to eliminate duplicates Z: 69 43.623 2.038 0.920 0.542 0.912 0.603 CB 1.423 69 residues pruned to eliminate duplicates Z: 40 26.027 1.973 0.597 0.549 0.897 0.590 CB 1.405 40 residues pruned to eliminate duplicates Z: 32 21.755 1.910 0.612 0.590 0.871 0.645 CB 1.337 32 residues pruned to eliminate duplicates Z: 23 20.743 1.954 0.691 0.666 0.909 0.727 CB 1.263 23 residues pruned to eliminate duplicates Z: 22 21.103 1.979 0.685 0.677 0.905 0.667 CB 1.297 22 residues pruned to eliminate duplicates Z: 22 20.541 1.992 0.685 0.667 0.905 0.619 CB 1.264 22 residues pruned to eliminate duplicates Z: 19 19.445 2.052 0.702 0.734 0.889 0.611 CB 1.197 19 residues pruned to eliminate duplicates Z: 70 46.736 2.041 0.950 0.558 0.942 0.638 CB 1.419 70 residues pruned to eliminate duplicates Z: 23 18.192 1.893 0.724 0.598 0.909 0.591 CB 1.190 18 residues pruned to eliminate duplicates Z: 13 20.709 2.025 0.610 0.842 1.000 0.667 CA 1.366 13 residues pruned to eliminate duplicates Z: 22 17.664 1.961 0.638 0.685 0.857 0.524 CB 1.181 22 residues pruned to eliminate duplicates Z: 13 25.214 2.071 0.787 0.867 1.000 0.667 CB 1.439 18 residues pruned to eliminate duplicates Z: 12 25.290 2.170 0.779 0.853 1.000 0.727 CA 1.461 12 residues pruned to eliminate duplicates Z: 22 18.189 1.980 0.732 0.626 0.857 0.810 CB 1.199 22 residues pruned to eliminate duplicates Z: 23 21.786 1.963 0.812 0.644 0.909 0.682 CB 1.256 23 residues pruned to eliminate duplicates Z: 40 31.102 1.941 0.803 0.607 0.923 0.615 CB 1.393 40 residues pruned to eliminate duplicates Z: 21 23.123 2.030 0.864 0.708 0.900 0.800 CB 1.257 21 residues pruned to eliminate duplicates Z: 25 17.776 1.831 0.678 0.580 0.917 0.542 CB 1.194 25 residues pruned to eliminate duplicates 307 residues left after pruning, divided into chains as follows: A: 27 B: 10 C: 118 D: 152 CC for partial structure against native data = 42.41 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.556, Connect. = 0.704 for dens.mod. cycle 1 = 0.300, Contrast = 0.648, Connect. = 0.738 for dens.mod. cycle 2 = 0.300, Contrast = 0.776, Connect. = 0.768 for dens.mod. cycle 3 = 0.300, Contrast = 0.797, Connect. = 0.771 for dens.mod. cycle 4 = 0.300, Contrast = 0.815, Connect. = 0.774 for dens.mod. cycle 5 = 0.300, Contrast = 0.821, Connect. = 0.775 for dens.mod. cycle 6 = 0.300, Contrast = 0.828, Connect. = 0.777 for dens.mod. cycle 7 = 0.300, Contrast = 0.830, Connect. = 0.777 for dens.mod. cycle 8 = 0.300, Contrast = 0.831, Connect. = 0.778 for dens.mod. cycle 9 = 0.300, Contrast = 0.832, Connect. = 0.779 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1649 peaks > 0.5 sigma used to seed fragment search Space for about 510 unique residues taking solvent into account 375 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 23 38.940 2.297 0.525 0.919 1.000 0.727 CA 1.670 B: 24 38.924 2.310 0.465 0.933 1.000 0.870 CA 1.673 23 residues pruned to eliminate duplicates C: 23 24.598 2.238 0.155 0.915 1.000 0.909 CA 1.434 23 residues pruned to eliminate duplicates D: 24 44.112 2.294 0.621 0.937 1.000 0.913 CA 1.721 24 residues pruned to eliminate duplicates E: 22 24.481 2.378 -0.005 0.920 1.000 0.952 CA 1.590 22 residues pruned to eliminate duplicates F: 24 37.262 2.305 0.535 0.910 0.957 0.783 CA 1.628 24 residues pruned to eliminate duplicates G: 21 41.641 2.399 0.696 0.919 1.000 0.850 CA 1.612 H: 22 47.153 2.399 0.719 0.916 0.952 0.619 CA 1.851 22 residues pruned to eliminate duplicates I: 23 41.317 2.329 0.520 0.894 1.000 0.636 CA 1.785 23 residues pruned to eliminate duplicates J: 22 37.470 2.441 0.441 0.917 0.952 0.810 CA 1.722 22 residues pruned to eliminate duplicates K: 22 46.187 2.376 0.611 0.922 1.000 0.810 CA 1.851 22 residues pruned to eliminate duplicates L: 23 42.922 2.236 0.832 0.894 1.000 0.773 CA 1.602 23 residues pruned to eliminate duplicates M: 25 31.409 2.152 1.200 0.428 0.917 0.667 CA 1.593 N: 22 31.898 2.273 0.625 0.897 0.952 0.762 CA 1.417 22 residues pruned to eliminate duplicates O: 11 22.023 2.442 0.471 0.846 1.000 0.900 CA 1.440 11 residues pruned to eliminate duplicates P: 65 54.055 2.173 0.939 0.537 0.953 0.766 CB 1.622 Q: 21 40.048 2.386 0.786 0.912 0.950 0.800 CA 1.566 21 residues pruned to eliminate duplicates R: 47 52.855 2.181 1.111 0.579 0.957 0.761 CA 1.639 47 residues pruned to eliminate duplicates S: 50 57.775 2.338 0.873 0.597 0.980 0.694 CA 1.754 24 residues pruned to eliminate duplicates T: 23 44.032 2.267 0.852 0.913 1.000 0.682 CA 1.582 23 residues pruned to eliminate duplicates U: 137 79.098 2.249 0.888 0.541 0.934 0.676 CB 1.643 75 residues pruned to eliminate duplicates V: 22 42.898 2.342 0.765 0.891 0.952 0.667 CA 1.711 22 residues pruned to eliminate duplicates W: 17 41.861 2.430 0.859 0.911 0.938 0.625 CA 1.751 17 residues pruned to eliminate duplicates X: 29 40.460 2.306 0.694 0.718 0.964 0.679 CA 1.666 25 residues pruned to eliminate duplicates Y: 25 30.317 2.142 1.213 0.462 0.917 0.750 CB 1.480 25 residues pruned to eliminate duplicates Z: 22 37.355 2.292 0.643 0.931 1.000 0.857 CA 1.512 22 residues pruned to eliminate duplicates Z: 25 32.621 2.172 1.153 0.463 0.917 0.583 CA 1.612 25 residues pruned to eliminate duplicates Z: 31 39.626 2.273 0.920 0.649 0.900 0.567 CA 1.603 25 residues pruned to eliminate duplicates Z: 90 53.070 2.064 0.859 0.540 0.933 0.685 CB 1.512 66 residues pruned to eliminate duplicates Z: 10 16.438 2.167 0.491 0.711 1.000 0.556 CA 1.401 Z: 22 33.296 2.240 0.549 0.918 0.952 0.857 CA 1.551 22 residues pruned to eliminate duplicates Z: 31 37.678 2.157 1.138 0.583 0.900 0.700 CA 1.531 31 residues pruned to eliminate duplicates Z: 41 33.126 2.249 0.527 0.596 0.900 0.700 CA 1.547 41 residues pruned to eliminate duplicates Z: 22 49.330 2.345 0.962 0.930 1.000 0.762 CA 1.636 22 residues pruned to eliminate duplicates Z: 21 28.309 2.341 0.346 0.909 1.000 0.950 CA 1.426 21 residues pruned to eliminate duplicates Z: 41 27.284 2.136 0.630 0.408 0.925 0.475 CA 1.476 31 residues pruned to eliminate duplicates Z: 45 33.379 2.076 0.832 0.512 0.886 0.636 CB 1.475 45 residues pruned to eliminate duplicates Z: 90 54.549 2.071 0.904 0.546 0.955 0.674 CB 1.468 89 residues pruned to eliminate duplicates Z: 40 33.222 2.180 0.967 0.389 0.897 0.538 CA 1.555 40 residues pruned to eliminate duplicates Z: 19 27.988 2.160 0.908 0.574 0.944 0.722 CA 1.579 19 residues pruned to eliminate duplicates Z: 24 36.802 2.241 0.618 0.892 1.000 0.826 CA 1.520 24 residues pruned to eliminate duplicates Z: 22 41.068 2.363 0.610 0.883 1.000 0.571 CA 1.703 22 residues pruned to eliminate duplicates Z: 45 40.657 2.149 0.979 0.491 0.955 0.636 CA 1.524 45 residues pruned to eliminate duplicates Z: 28 44.874 2.250 1.162 0.574 1.000 0.593 CA 1.653 28 residues pruned to eliminate duplicates Z: 10 18.433 2.163 0.865 0.778 0.889 0.667 CA 1.341 10 residues pruned to eliminate duplicates Z: 18 39.090 2.279 0.774 0.923 1.000 0.882 CA 1.648 18 residues pruned to eliminate duplicates Z: 23 36.685 2.305 0.632 0.882 0.955 0.727 CA 1.576 23 residues pruned to eliminate duplicates Z: 28 25.851 2.098 0.810 0.376 0.926 0.630 CA 1.616 28 residues pruned to eliminate duplicates Z: 46 35.747 2.095 0.771 0.500 0.933 0.667 CB 1.540 46 residues pruned to eliminate duplicates Z: 8 14.354 2.177 0.744 0.844 0.714 0.571 CA 1.488 8 residues pruned to eliminate duplicates Z: 11 18.865 2.018 0.743 0.816 1.000 0.600 CA 1.288 11 residues pruned to eliminate duplicates Z: 24 42.035 2.276 0.628 0.905 1.000 0.696 CA 1.685 24 residues pruned to eliminate duplicates Z: 51 34.384 2.052 0.723 0.453 0.940 0.580 CB 1.535 51 residues pruned to eliminate duplicates Z: 9 11.370 2.024 0.325 0.839 0.875 0.750 CA 1.280 Z: 12 25.042 2.219 0.765 0.872 1.000 0.818 CB 1.405 12 residues pruned to eliminate duplicates Z: 54 52.362 2.290 1.036 0.453 0.962 0.660 CB 1.683 54 residues pruned to eliminate duplicates Z: 90 63.820 2.205 0.979 0.546 0.921 0.652 CB 1.609 90 residues pruned to eliminate duplicates Z: 13 25.799 2.058 0.964 0.841 1.000 0.583 CA 1.374 16 residues pruned to eliminate duplicates Z: 22 43.812 2.333 0.793 0.931 1.000 0.810 CA 1.598 22 residues pruned to eliminate duplicates Z: 30 41.990 2.147 1.170 0.586 0.966 0.655 CB 1.596 30 residues pruned to eliminate duplicates Z: 26 28.819 2.143 0.941 0.460 0.920 0.600 CB 1.569 26 residues pruned to eliminate duplicates Z: 12 20.684 2.143 0.769 0.837 0.909 0.455 CB 1.353 12 residues pruned to eliminate duplicates Z: 21 43.743 2.454 0.620 0.935 1.000 0.800 CA 1.714 21 residues pruned to eliminate duplicates Z: 48 41.770 2.266 0.856 0.545 0.894 0.574 CB 1.551 30 residues pruned to eliminate duplicates Z: 29 29.157 2.077 0.927 0.498 0.929 0.643 CB 1.485 29 residues pruned to eliminate duplicates Z: 45 40.228 2.128 0.904 0.489 0.932 0.614 CA 1.624 45 residues pruned to eliminate duplicates Z: 21 22.125 2.057 0.731 0.684 0.850 0.650 CB 1.380 21 residues pruned to eliminate duplicates Z: 43 41.688 2.226 1.060 0.466 0.929 0.619 CB 1.565 43 residues pruned to eliminate duplicates Z: 37 30.431 2.043 0.808 0.577 0.889 0.556 CB 1.435 37 residues pruned to eliminate duplicates Z: 42 40.881 2.181 0.995 0.519 0.927 0.732 CA 1.553 42 residues pruned to eliminate duplicates Z: 25 23.433 1.996 0.922 0.480 0.875 0.708 CB 1.454 25 residues pruned to eliminate duplicates Z: 29 36.415 2.222 1.066 0.569 0.893 0.607 CB 1.571 29 residues pruned to eliminate duplicates Z: 9 9.136 1.871 0.826 0.543 0.625 0.625 CB 1.450 Z: 8 9.146 1.932 0.436 0.702 1.000 0.857 CB 1.036 5 residues pruned to eliminate duplicates Z: 50 36.538 2.074 0.940 0.472 0.878 0.633 CB 1.522 50 residues pruned to eliminate duplicates Z: 6 11.261 2.156 0.616 0.825 1.000 0.800 CA 1.090 6 residues pruned to eliminate duplicates Z: 13 22.913 2.070 0.679 0.857 1.000 0.750 CA 1.402 13 residues pruned to eliminate duplicates Z: 23 32.417 2.197 0.568 0.906 0.909 0.727 CA 1.570 23 residues pruned to eliminate duplicates Z: 23 49.396 2.262 1.050 0.933 1.000 0.682 CA 1.586 23 residues pruned to eliminate duplicates Z: 33 33.599 2.092 0.950 0.533 0.938 0.781 CB 1.503 33 residues pruned to eliminate duplicates Z: 13 20.907 2.087 0.742 0.845 0.917 0.667 CB 1.346 13 residues pruned to eliminate duplicates Z: 19 21.261 2.150 0.576 0.575 0.944 0.722 CA 1.457 19 residues pruned to eliminate duplicates Z: 23 41.605 2.245 0.708 0.924 1.000 0.636 CA 1.624 23 residues pruned to eliminate duplicates Z: 10 15.015 2.016 0.575 0.840 0.889 0.778 CB 1.323 10 residues pruned to eliminate duplicates Z: 20 45.822 2.506 0.569 0.939 1.000 0.842 CA 1.858 20 residues pruned to eliminate duplicates Z: 13 22.302 2.050 0.689 0.836 1.000 0.500 CA 1.391 13 residues pruned to eliminate duplicates Z: 23 15.681 1.854 0.490 0.668 0.864 0.636 CB 1.199 23 residues pruned to eliminate duplicates Z: 121 72.683 2.227 0.902 0.536 0.925 0.633 CB 1.635 121 residues pruned to eliminate duplicates Z: 24 42.452 2.234 0.763 0.920 1.000 0.739 CA 1.583 24 residues pruned to eliminate duplicates Z: 22 34.148 2.298 0.363 0.917 1.000 0.762 CA 1.679 22 residues pruned to eliminate duplicates Z: 68 55.310 2.252 0.909 0.526 0.896 0.582 CB 1.711 68 residues pruned to eliminate duplicates Z: 30 28.631 2.076 0.763 0.587 0.931 0.655 CB 1.435 30 residues pruned to eliminate duplicates Z: 37 34.481 2.138 0.847 0.600 0.917 0.639 CB 1.443 35 residues pruned to eliminate duplicates Z: 13 26.691 2.034 0.969 0.865 1.000 0.417 CB 1.409 13 residues pruned to eliminate duplicates Z: 20 23.093 2.097 0.731 0.708 0.895 0.789 CB 1.350 20 residues pruned to eliminate duplicates Z: 14 12.025 1.918 0.767 0.266 0.846 0.462 O 1.518 14 residues pruned to eliminate duplicates Z: 23 47.562 2.253 1.056 0.926 1.000 0.545 CA 1.535 23 residues pruned to eliminate duplicates Z: 24 46.951 2.292 0.794 0.904 1.000 0.783 CA 1.696 24 residues pruned to eliminate duplicates Z: 16 15.306 2.014 0.889 0.424 0.867 0.600 CA 1.297 16 residues pruned to eliminate duplicates Z: 10 15.358 1.883 0.637 0.802 1.000 0.333 CA 1.275 9 residues pruned to eliminate duplicates Z: 31 25.287 2.015 0.760 0.539 0.900 0.667 CB 1.393 31 residues pruned to eliminate duplicates Z: 14 25.094 1.983 0.850 0.850 1.000 0.769 CA 1.405 14 residues pruned to eliminate duplicates Z: 9 2.890 1.567 -0.103 0.410 1.000 0.500 CA 0.799 9 residues pruned to eliminate duplicates Z: 11 11.306 1.798 0.391 0.722 1.000 0.500 CA 1.170 11 residues pruned to eliminate duplicates Z: 49 42.346 2.248 0.762 0.574 0.917 0.667 CB 1.568 47 residues pruned to eliminate duplicates Z: 13 26.363 2.109 0.785 0.895 1.000 0.667 CA 1.449 13 residues pruned to eliminate duplicates Z: 75 52.471 2.256 0.754 0.497 0.919 0.595 CA 1.684 75 residues pruned to eliminate duplicates Z: 19 20.639 2.102 0.660 0.552 0.889 0.500 CA 1.491 10 residues pruned to eliminate duplicates Z: 13 18.307 1.937 0.522 0.851 1.000 0.750 CA 1.328 13 residues pruned to eliminate duplicates Z: 15 11.199 1.861 0.720 0.505 0.929 0.643 CB 1.002 15 residues pruned to eliminate duplicates Z: 109 61.393 2.237 0.734 0.508 0.926 0.593 CA 1.631 109 residues pruned to eliminate duplicates Z: 18 19.014 2.142 0.557 0.502 0.941 0.588 CA 1.466 19 residues pruned to eliminate duplicates Z: 21 11.446 1.885 0.578 0.435 0.700 0.400 CB 1.314 21 residues pruned to eliminate duplicates Z: 10 14.559 1.899 0.557 0.776 1.000 0.778 CA 1.287 10 residues pruned to eliminate duplicates Z: 7 5.738 1.796 0.890 0.502 0.667 0.500 CB 1.032 7 residues pruned to eliminate duplicates Z: 12 11.490 1.903 0.422 0.716 1.000 0.455 CA 1.053 12 residues pruned to eliminate duplicates Z: 41 29.778 2.074 0.891 0.385 0.875 0.525 CB 1.550 41 residues pruned to eliminate duplicates Z: 23 38.044 2.236 0.746 0.932 1.000 0.727 CA 1.451 23 residues pruned to eliminate duplicates Z: 13 23.392 2.039 0.832 0.866 0.917 0.583 CA 1.443 13 residues pruned to eliminate duplicates Z: 63 36.672 1.991 0.839 0.487 0.935 0.677 CA 1.378 63 residues pruned to eliminate duplicates Z: 46 28.268 2.038 0.757 0.504 0.822 0.644 CB 1.426 46 residues pruned to eliminate duplicates Z: 7 8.762 1.782 0.772 0.656 1.000 0.333 CB 0.979 7 residues pruned to eliminate duplicates Z: 23 24.285 2.071 1.033 0.433 0.864 0.682 CA 1.526 23 residues pruned to eliminate duplicates Z: 21 19.554 1.996 0.477 0.691 1.000 0.750 CB 1.246 21 residues pruned to eliminate duplicates Z: 19 16.549 2.151 0.830 0.372 0.889 0.444 CB 1.278 19 residues pruned to eliminate duplicates Z: 24 42.356 2.255 0.797 0.873 0.913 0.565 CA 1.738 24 residues pruned to eliminate duplicates Z: 52 41.746 2.178 0.977 0.470 0.882 0.569 CB 1.587 52 residues pruned to eliminate duplicates Z: 40 31.625 2.238 0.896 0.448 0.846 0.590 CB 1.487 40 residues pruned to eliminate duplicates Z: 42 39.639 2.127 0.881 0.481 0.976 0.659 CB 1.617 42 residues pruned to eliminate duplicates Z: 13 26.900 2.126 0.803 0.894 1.000 0.833 CA 1.453 15 residues pruned to eliminate duplicates Z: 10 14.892 1.860 0.519 0.850 1.000 0.444 CB 1.301 10 residues pruned to eliminate duplicates Z: 69 55.541 2.289 0.869 0.540 0.882 0.588 CA 1.715 69 residues pruned to eliminate duplicates Z: 8 8.029 1.879 -0.140 0.813 1.000 1.000 CB 1.431 Z: 49 41.029 2.206 1.011 0.470 0.875 0.562 CB 1.573 49 residues pruned to eliminate duplicates Z: 68 58.903 2.320 0.796 0.573 0.925 0.687 CA 1.740 68 residues pruned to eliminate duplicates Z: 13 23.363 2.014 0.734 0.904 1.000 0.833 CA 1.376 13 residues pruned to eliminate duplicates Z: 10 14.402 1.937 1.113 0.499 0.889 0.556 CB 1.320 10 residues pruned to eliminate duplicates Z: 9 7.771 1.878 0.978 0.365 0.625 0.500 CB 1.368 9 residues pruned to eliminate duplicates Z: 18 21.472 2.267 0.696 0.556 0.882 0.706 CA 1.453 18 residues pruned to eliminate duplicates Z: 29 16.797 1.941 0.352 0.589 0.857 0.643 CB 1.296 37 residues pruned to eliminate duplicates Z: 68 52.113 2.227 0.888 0.518 0.925 0.582 CB 1.608 68 residues pruned to eliminate duplicates Z: 21 44.189 2.405 0.762 0.934 1.000 0.850 CA 1.626 21 residues pruned to eliminate duplicates Z: 6 12.237 2.132 0.462 0.717 1.000 0.800 CB 1.442 6 residues pruned to eliminate duplicates Z: 67 50.420 2.124 0.870 0.514 0.955 0.667 CB 1.614 67 residues pruned to eliminate duplicates Z: 29 14.097 1.921 0.757 0.365 0.786 0.393 CB 1.161 29 residues pruned to eliminate duplicates Z: 13 16.455 2.100 0.399 0.824 0.917 0.667 CA 1.332 13 residues pruned to eliminate duplicates Z: 13 23.464 2.051 0.896 0.819 0.917 0.667 CA 1.440 13 residues pruned to eliminate duplicates Z: 47 48.373 2.318 0.926 0.589 0.913 0.630 CB 1.607 48 residues pruned to eliminate duplicates Z: 6 2.712 1.466 0.243 0.433 0.800 0.600 CB 0.892 Z: 19 16.173 2.054 0.454 0.536 0.778 0.556 CA 1.584 19 residues pruned to eliminate duplicates Z: 26 14.892 1.978 0.831 0.309 0.840 0.440 CB 1.210 26 residues pruned to eliminate duplicates Z: 14 14.943 2.128 0.448 0.499 0.923 0.538 CB 1.458 14 residues pruned to eliminate duplicates Z: 21 37.306 2.362 0.535 0.920 1.000 0.900 CA 1.620 21 residues pruned to eliminate duplicates Z: 85 48.321 2.050 0.843 0.535 0.917 0.631 CB 1.471 85 residues pruned to eliminate duplicates Z: 42 31.211 2.105 0.774 0.557 0.878 0.659 CB 1.408 42 residues pruned to eliminate duplicates Z: 11 6.266 1.858 -0.013 0.581 0.900 0.500 CB 1.110 Z: 9 14.042 1.974 0.483 0.839 1.000 0.625 CA 1.267 9 residues pruned to eliminate duplicates Z: 20 21.371 2.183 0.919 0.496 0.842 0.579 CA 1.396 20 residues pruned to eliminate duplicates Z: 19 21.905 2.063 0.841 0.480 0.889 0.667 CA 1.561 19 residues pruned to eliminate duplicates Z: 8 11.620 1.729 0.814 0.469 1.000 0.571 N 1.445 8 residues pruned to eliminate duplicates Z: 7 8.214 1.854 0.428 0.826 1.000 0.833 CB 0.955 7 residues pruned to eliminate duplicates Z: 22 41.201 2.296 0.794 0.893 1.000 0.810 CA 1.567 22 residues pruned to eliminate duplicates Z: 13 5.283 1.759 0.305 0.370 0.583 0.333 CB 1.308 Z: 18 26.073 2.122 0.877 0.597 0.882 0.765 CA 1.640 18 residues pruned to eliminate duplicates Z: 15 12.231 1.995 0.444 0.464 0.786 0.643 CA 1.498 15 residues pruned to eliminate duplicates Z: 6 10.124 1.950 1.108 0.759 1.000 0.800 CB 0.875 6 residues pruned to eliminate duplicates Z: 40 34.092 2.132 0.769 0.601 0.872 0.718 CB 1.508 40 residues pruned to eliminate duplicates Z: 10 17.322 1.974 0.540 0.853 1.000 0.556 CA 1.405 10 residues pruned to eliminate duplicates Z: 42 40.482 2.163 0.865 0.508 0.976 0.634 CA 1.594 42 residues pruned to eliminate duplicates Z: 61 45.989 2.157 0.757 0.491 0.967 0.550 CA 1.635 61 residues pruned to eliminate duplicates Z: 19 24.470 2.194 0.710 0.608 0.889 0.611 CA 1.562 20 residues pruned to eliminate duplicates Z: 18 21.650 2.256 0.897 0.459 0.882 0.647 CB 1.449 18 residues pruned to eliminate duplicates Z: 13 17.554 2.006 0.568 0.801 0.917 0.500 CA 1.351 19 residues pruned to eliminate duplicates Z: 13 9.729 1.917 0.646 0.565 0.833 0.667 CB 1.002 Z: 10 7.145 1.842 0.058 0.681 0.889 0.556 CB 1.165 6 residues pruned to eliminate duplicates Z: 23 24.991 2.056 0.903 0.482 0.909 0.591 CA 1.525 23 residues pruned to eliminate duplicates Z: 90 58.628 2.183 0.922 0.530 0.921 0.629 CB 1.561 90 residues pruned to eliminate duplicates Z: 20 21.491 2.043 0.524 0.536 0.947 0.421 CB 1.612 19 residues pruned to eliminate duplicates Z: 73 42.663 2.048 0.790 0.501 0.931 0.597 CB 1.472 73 residues pruned to eliminate duplicates Z: 8 6.204 1.761 0.840 0.310 0.714 0.429 CB 1.250 8 residues pruned to eliminate duplicates Z: 9 13.646 2.011 0.797 0.863 0.750 0.250 CB 1.306 9 residues pruned to eliminate duplicates Z: 8 8.226 1.915 0.049 0.716 1.000 0.857 CB 1.273 Z: 17 18.639 2.249 0.923 0.315 0.875 0.438 CB 1.511 17 residues pruned to eliminate duplicates Z: 37 40.889 2.269 1.085 0.428 0.917 0.667 CA 1.693 37 residues pruned to eliminate duplicates Z: 52 52.654 2.262 0.893 0.553 0.961 0.647 CA 1.702 52 residues pruned to eliminate duplicates Z: 25 19.513 2.056 0.720 0.431 0.875 0.667 CB 1.383 25 residues pruned to eliminate duplicates Z: 67 47.670 2.239 0.723 0.570 0.894 0.621 CB 1.590 69 residues pruned to eliminate duplicates Z: 10 8.529 1.885 0.707 0.361 0.778 0.333 CB 1.320 10 residues pruned to eliminate duplicates Z: 7 7.808 1.882 -0.119 0.763 1.000 1.000 CB 1.523 Z: 27 20.895 2.186 0.900 0.380 0.808 0.615 CB 1.389 27 residues pruned to eliminate duplicates Z: 13 23.433 2.047 0.795 0.868 1.000 0.667 CA 1.346 13 residues pruned to eliminate duplicates Z: 108 60.265 2.197 0.794 0.516 0.916 0.664 CB 1.589 107 residues pruned to eliminate duplicates Z: 71 53.681 2.189 1.007 0.504 0.886 0.614 CB 1.642 71 residues pruned to eliminate duplicates Z: 7 11.346 1.559 0.841 0.881 1.000 1.000 CA 1.168 7 residues pruned to eliminate duplicates Z: 50 37.504 2.036 1.013 0.485 0.898 0.571 CB 1.478 50 residues pruned to eliminate duplicates Z: 78 42.757 2.089 0.882 0.487 0.844 0.623 CB 1.488 78 residues pruned to eliminate duplicates Z: 20 25.219 2.073 0.878 0.568 0.895 0.737 CA 1.556 20 residues pruned to eliminate duplicates Z: 6 4.450 1.530 0.474 0.474 0.800 0.600 N 1.132 6 residues pruned to eliminate duplicates Z: 6 5.014 1.525 0.758 0.446 0.800 0.600 CB 1.106 Z: 9 22.821 2.006 1.280 0.907 1.000 0.375 CB 1.254 9 residues pruned to eliminate duplicates Z: 20 24.369 2.153 0.727 0.530 1.000 0.789 CA 1.459 20 residues pruned to eliminate duplicates Z: 71 61.700 2.275 0.927 0.547 0.943 0.671 CA 1.704 71 residues pruned to eliminate duplicates Z: 8 2.933 1.530 -0.005 0.598 0.857 0.571 CB 0.774 Z: 8 3.294 1.589 0.597 0.223 0.571 0.571 CB 1.187 6 1.586 1.624 -0.107 0.325 0.800 0.800 CB 0.741 ? Z: 6 7.075 1.880 0.878 0.433 0.800 0.800 CB 1.201 Z: 19 19.832 2.096 0.669 0.520 0.833 0.500 CA 1.573 19 residues pruned to eliminate duplicates Z: 76 59.874 2.259 0.857 0.520 0.960 0.707 CA 1.683 76 residues pruned to eliminate duplicates Z: 36 24.815 1.998 0.798 0.516 0.914 0.571 CB 1.257 36 residues pruned to eliminate duplicates Z: 7 3.394 1.496 0.590 0.543 0.833 0.667 CB 0.671 Z: 16 35.869 2.502 0.688 0.714 1.000 0.800 CA 1.806 16 residues pruned to eliminate duplicates Z: 6 8.195 1.742 0.288 0.812 1.000 0.800 CB 1.246 Z: 19 22.921 2.146 0.576 0.583 0.944 0.500 CA 1.562 19 residues pruned to eliminate duplicates Z: 9 3.356 1.606 -0.186 0.351 0.875 0.750 CB 1.220 9 residues pruned to eliminate duplicates Z: 20 29.464 2.147 1.049 0.562 0.895 0.684 CA 1.617 20 residues pruned to eliminate duplicates Z: 6 9.722 1.997 0.904 0.467 0.800 0.600 CA 1.478 6 residues pruned to eliminate duplicates Z: 6 7.320 1.932 0.455 0.667 0.800 0.800 N 1.247 6 residues pruned to eliminate duplicates 6 1.136 1.130 0.152 0.618 1.000 0.600 CB 0.349 ? Z: 54 34.689 2.083 0.755 0.464 0.906 0.585 CB 1.493 54 residues pruned to eliminate duplicates Z: 43 38.704 2.163 0.902 0.505 0.905 0.690 CA 1.597 43 residues pruned to eliminate duplicates Z: 65 45.142 2.143 0.881 0.474 0.922 0.641 CA 1.559 65 residues pruned to eliminate duplicates Z: 19 13.553 1.817 0.819 0.474 0.889 0.611 CB 1.116 19 residues pruned to eliminate duplicates Z: 72 45.528 2.134 0.929 0.482 0.901 0.592 CB 1.484 72 residues pruned to eliminate duplicates Z: 47 45.699 2.172 0.887 0.541 0.978 0.761 CA 1.614 47 residues pruned to eliminate duplicates Z: 6 5.913 1.458 0.469 0.835 0.800 0.400 N 1.156 6 residues pruned to eliminate duplicates Z: 13 19.362 2.030 0.609 0.854 1.000 0.833 CA 1.264 13 residues pruned to eliminate duplicates Z: 7 2.719 1.581 -0.333 0.714 1.000 0.667 CB 0.866 6 residues pruned to eliminate duplicates Z: 9 8.424 1.640 0.467 0.496 1.000 0.625 CA 1.244 9 residues pruned to eliminate duplicates Z: 12 10.919 1.958 -0.043 0.664 1.000 0.727 CB 1.511 8 residues pruned to eliminate duplicates Z: 17 13.915 1.985 0.737 0.449 0.875 0.562 CB 1.215 17 residues pruned to eliminate duplicates Z: 15 18.946 1.939 0.900 0.650 0.929 0.643 CA 1.287 15 residues pruned to eliminate duplicates Z: 7 7.683 1.690 0.812 0.453 0.833 0.500 CB 1.290 Z: 38 30.226 2.012 0.632 0.585 0.973 0.730 CB 1.433 53 residues pruned to eliminate duplicates Z: 19 20.384 2.079 0.692 0.596 0.889 0.500 CB 1.402 19 residues pruned to eliminate duplicates Z: 15 21.880 2.041 1.068 0.625 0.857 0.714 CA 1.437 15 residues pruned to eliminate duplicates Z: 6 2.293 1.389 0.854 0.511 0.600 0.600 CB 0.656 Z: 50 45.031 2.163 0.869 0.509 0.959 0.653 CB 1.643 50 residues pruned to eliminate duplicates Z: 8 5.369 1.798 -0.008 0.620 0.857 0.714 CB 1.185 8 residues pruned to eliminate duplicates Z: 25 36.142 2.217 1.062 0.540 0.917 0.708 CA 1.694 25 residues pruned to eliminate duplicates Z: 10 6.637 1.817 -0.132 0.588 1.000 0.889 CB 1.289 10 residues pruned to eliminate duplicates Z: 10 7.071 1.924 0.584 0.277 0.778 0.333 CA 1.281 10 residues pruned to eliminate duplicates Z: 17 22.262 2.164 0.882 0.512 0.938 0.625 CB 1.441 17 residues pruned to eliminate duplicates Z: 6 2.956 1.463 0.009 0.336 1.000 0.400 CB 1.071 Z: 14 14.762 2.143 0.823 0.288 0.846 0.538 CB 1.572 14 residues pruned to eliminate duplicates Z: 26 21.459 1.894 0.490 0.682 0.880 0.680 CB 1.462 26 residues pruned to eliminate duplicates Z: 15 26.166 2.409 0.535 0.856 0.857 0.500 CA 1.627 15 residues pruned to eliminate duplicates Z: 20 23.510 2.004 0.683 0.678 1.000 0.737 CB 1.358 21 residues pruned to eliminate duplicates Z: 20 15.624 2.138 0.779 0.442 0.789 0.632 CB 1.267 20 residues pruned to eliminate duplicates 6 -0.169 1.587 0.371 0.652 0.800 0.800 CB-0.038 ? Z: 10 10.319 2.021 0.140 0.824 0.889 0.667 CA 1.269 10 residues pruned to eliminate duplicates Z: 10 9.417 1.977 0.538 0.423 0.778 0.556 CA 1.438 10 residues pruned to eliminate duplicates Z: 21 26.697 2.158 1.134 0.449 0.850 0.600 CB 1.608 21 residues pruned to eliminate duplicates Z: 52 34.978 2.057 0.833 0.486 0.922 0.667 CB 1.429 52 residues pruned to eliminate duplicates Z: 6 15.135 1.954 0.927 0.811 1.000 0.800 N 1.372 8 residues pruned to eliminate duplicates Z: 31 18.021 2.028 0.538 0.378 0.833 0.667 CB 1.441 31 residues pruned to eliminate duplicates Z: 14 18.629 2.062 0.813 0.650 0.923 0.615 CA 1.302 14 residues pruned to eliminate duplicates Z: 43 41.875 2.182 1.051 0.503 0.929 0.667 CB 1.551 43 residues pruned to eliminate duplicates Z: 51 51.164 2.277 0.782 0.599 0.940 0.720 CA 1.726 51 residues pruned to eliminate duplicates Z: 7 4.860 1.808 0.293 0.448 1.000 0.500 CB 0.896 Z: 9 2.354 1.517 -0.213 0.360 0.875 0.375 C 0.926 9 residues pruned to eliminate duplicates Z: 12 6.699 1.788 0.067 0.388 0.909 0.636 CB 1.312 12 residues pruned to eliminate duplicates Z: 6 2.645 1.571 0.308 0.456 0.800 0.800 CB 0.753 Z: 49 37.611 2.139 0.915 0.480 0.896 0.562 CB 1.509 49 residues pruned to eliminate duplicates Z: 42 42.195 2.181 0.987 0.546 0.951 0.732 CA 1.528 42 residues pruned to eliminate duplicates Z: 7 4.588 1.688 0.479 0.194 1.000 0.500 CB 1.080 Z: 44 33.321 2.070 0.663 0.587 0.930 0.698 CB 1.460 44 residues pruned to eliminate duplicates Z: 57 44.060 2.219 0.954 0.468 0.911 0.500 CB 1.540 57 residues pruned to eliminate duplicates Z: 13 8.611 1.805 0.339 0.620 0.917 0.750 CB 1.002 12 residues pruned to eliminate duplicates Z: 10 15.287 2.107 0.747 0.385 1.000 0.667 CA 1.565 17 residues pruned to eliminate duplicates Z: 78 49.782 2.211 0.687 0.532 0.935 0.545 CA 1.576 76 residues pruned to eliminate duplicates Z: 15 8.080 1.882 0.260 0.372 0.857 0.714 CB 1.218 15 residues pruned to eliminate duplicates Z: 14 20.698 2.016 0.992 0.501 0.923 0.692 CB 1.547 14 residues pruned to eliminate duplicates Z: 23 17.337 1.831 0.630 0.636 0.955 0.500 CB 1.142 23 residues pruned to eliminate duplicates Z: 28 40.445 2.378 0.674 0.723 0.926 0.556 CA 1.727 28 residues pruned to eliminate duplicates Z: 6 14.600 1.979 0.745 0.803 1.000 1.000 CA 1.452 6 residues pruned to eliminate duplicates Z: 6 4.896 1.702 0.156 0.513 0.800 0.400 O 1.374 Using tripeptides from previous cycle as seeds Z: 20 27.666 2.224 0.767 0.533 1.000 0.421 CA 1.564 21 residues pruned to eliminate duplicates Z: 6 5.611 1.746 0.680 0.255 1.000 0.400 CA 1.133 6 residues pruned to eliminate duplicates Z: 20 24.904 2.179 0.784 0.560 0.947 0.526 CA 1.464 20 residues pruned to eliminate duplicates Z: 19 26.363 2.261 0.715 0.568 1.000 0.556 CA 1.501 19 residues pruned to eliminate duplicates Z: 19 22.525 2.258 0.642 0.540 0.889 0.500 CA 1.549 19 residues pruned to eliminate duplicates Z: 20 16.431 2.147 0.599 0.447 0.842 0.579 CA 1.376 20 residues pruned to eliminate duplicates Z: 18 25.936 2.298 0.708 0.571 1.000 0.588 CA 1.496 18 residues pruned to eliminate duplicates Z: 10 17.720 2.175 0.750 0.792 0.889 0.667 CA 1.351 10 residues pruned to eliminate duplicates Z: 19 26.797 2.259 0.862 0.533 0.944 0.611 CA 1.539 19 residues pruned to eliminate duplicates Z: 19 21.723 2.260 0.582 0.493 0.944 0.556 CA 1.527 19 residues pruned to eliminate duplicates Z: 19 21.279 2.218 0.518 0.544 1.000 0.556 CA 1.427 19 residues pruned to eliminate duplicates Z: 21 19.670 2.135 0.570 0.481 0.950 0.600 CA 1.408 21 residues pruned to eliminate duplicates Z: 20 23.800 2.207 0.612 0.535 1.000 0.474 CA 1.484 20 residues pruned to eliminate duplicates Z: 87 59.377 2.304 0.787 0.517 0.895 0.581 CA 1.708 87 residues pruned to eliminate duplicates Z: 110 67.946 2.281 0.887 0.499 0.899 0.569 CA 1.684 110 residues pruned to eliminate duplicates Z: 88 56.766 2.276 0.705 0.508 0.931 0.621 CA 1.671 88 residues pruned to eliminate duplicates Z: 39 30.322 2.230 0.802 0.397 0.868 0.526 CB 1.573 39 residues pruned to eliminate duplicates Z: 12 7.986 1.811 0.442 0.256 0.818 0.455 CA 1.490 12 residues pruned to eliminate duplicates Z: 69 54.329 2.314 0.766 0.531 0.897 0.618 CA 1.744 69 residues pruned to eliminate duplicates Z: 87 55.270 2.288 0.775 0.499 0.872 0.616 CA 1.685 87 residues pruned to eliminate duplicates Z: 88 56.475 2.287 0.730 0.488 0.931 0.644 CA 1.663 88 residues pruned to eliminate duplicates Z: 39 33.782 2.245 0.921 0.429 0.868 0.553 CB 1.575 39 residues pruned to eliminate duplicates Z: 43 40.318 2.206 0.960 0.461 0.905 0.619 CB 1.655 43 residues pruned to eliminate duplicates Z: 24 27.762 2.093 0.914 0.472 0.957 0.696 CB 1.554 24 residues pruned to eliminate duplicates Z: 57 38.083 2.175 0.737 0.436 0.893 0.625 CA 1.611 57 residues pruned to eliminate duplicates Z: 29 23.120 2.079 0.644 0.431 0.857 0.643 CB 1.602 29 residues pruned to eliminate duplicates Z: 69 54.559 2.231 0.849 0.540 0.912 0.618 CB 1.692 69 residues pruned to eliminate duplicates Z: 57 42.485 2.173 0.852 0.447 0.893 0.679 CA 1.668 57 residues pruned to eliminate duplicates Z: 33 35.133 2.192 0.840 0.464 0.938 0.562 CA 1.703 33 residues pruned to eliminate duplicates Z: 80 67.097 2.284 0.974 0.535 0.937 0.595 CA 1.727 80 residues pruned to eliminate duplicates Z: 74 48.630 2.135 0.907 0.492 0.918 0.575 CB 1.535 74 residues pruned to eliminate duplicates Z: 31 38.075 2.128 1.184 0.497 0.900 0.633 CB 1.667 31 residues pruned to eliminate duplicates Z: 58 49.103 2.256 1.032 0.475 0.877 0.702 CB 1.660 58 residues pruned to eliminate duplicates Z: 18 30.156 2.167 0.960 0.551 0.941 0.412 CA 1.741 18 residues pruned to eliminate duplicates Z: 71 50.374 2.168 0.929 0.521 0.914 0.586 CB 1.542 67 residues pruned to eliminate duplicates Z: 6 3.916 1.342 1.252 0.337 1.000 0.800 CA 0.693 6 residues pruned to eliminate duplicates Z: 44 43.851 2.188 1.081 0.482 0.907 0.721 CB 1.649 44 residues pruned to eliminate duplicates Z: 70 52.516 2.202 0.980 0.544 0.913 0.667 CB 1.522 71 residues pruned to eliminate duplicates Z: 6 10.053 1.790 1.637 0.400 0.800 0.800 CA 1.323 6 residues pruned to eliminate duplicates Z: 120 75.009 2.239 0.869 0.554 0.941 0.613 CB 1.658 120 residues pruned to eliminate duplicates Z: 51 44.349 2.229 0.889 0.466 0.940 0.680 CB 1.640 51 residues pruned to eliminate duplicates Z: 39 40.822 2.281 1.000 0.428 0.921 0.632 CA 1.698 39 residues pruned to eliminate duplicates Z: 72 47.502 2.192 0.870 0.503 0.887 0.620 CB 1.545 72 residues pruned to eliminate duplicates Z: 52 39.323 2.206 0.916 0.435 0.882 0.549 CB 1.580 52 residues pruned to eliminate duplicates Z: 69 49.646 2.214 0.872 0.516 0.912 0.603 CB 1.569 69 residues pruned to eliminate duplicates Z: 7 11.984 1.742 1.178 0.437 1.000 0.667 CA 1.376 7 residues pruned to eliminate duplicates Z: 86 55.937 2.184 0.868 0.509 0.941 0.671 CB 1.566 86 residues pruned to eliminate duplicates Z: 71 51.091 2.177 0.874 0.459 0.957 0.629 CB 1.631 71 residues pruned to eliminate duplicates Z: 69 52.078 2.224 0.872 0.546 0.926 0.676 CB 1.565 71 residues pruned to eliminate duplicates Z: 6 5.895 1.840 0.883 0.303 1.000 0.400 CA 0.947 6 residues pruned to eliminate duplicates Z: 70 53.577 2.196 0.991 0.551 0.899 0.696 CB 1.562 68 residues pruned to eliminate duplicates Z: 6 3.624 1.341 0.674 0.439 0.800 0.400 CA 0.962 6 residues pruned to eliminate duplicates Z: 38 29.636 2.039 0.843 0.555 0.838 0.595 CB 1.466 38 residues pruned to eliminate duplicates Z: 43 33.777 2.118 0.835 0.531 0.881 0.571 CB 1.477 43 residues pruned to eliminate duplicates Z: 43 29.829 2.100 0.741 0.519 0.881 0.548 CB 1.402 43 residues pruned to eliminate duplicates Z: 53 48.496 2.218 1.074 0.497 0.904 0.615 CB 1.622 53 residues pruned to eliminate duplicates Z: 72 43.769 2.162 0.828 0.498 0.887 0.592 CB 1.484 72 residues pruned to eliminate duplicates Z: 57 46.156 2.180 0.910 0.541 0.911 0.589 CB 1.562 57 residues pruned to eliminate duplicates Z: 6 5.592 1.636 0.785 0.291 1.000 0.400 CB 1.083 6 residues pruned to eliminate duplicates Z: 90 46.828 2.136 0.849 0.461 0.843 0.596 CB 1.552 90 residues pruned to eliminate duplicates Z: 21 22.310 2.043 0.764 0.640 0.850 0.750 CB 1.429 21 residues pruned to eliminate duplicates Z: 70 48.805 2.175 0.935 0.504 0.899 0.609 CB 1.547 70 residues pruned to eliminate duplicates Z: 122 73.458 2.217 0.913 0.532 0.942 0.595 CB 1.619 122 residues pruned to eliminate duplicates Z: 21 22.785 2.061 0.884 0.657 0.800 0.700 CB 1.417 21 residues pruned to eliminate duplicates Z: 68 43.789 2.130 0.907 0.519 0.881 0.537 CB 1.467 68 residues pruned to eliminate duplicates Z: 72 48.057 2.130 0.809 0.533 0.901 0.606 CA 1.591 72 residues pruned to eliminate duplicates Z: 33 32.779 2.080 0.866 0.614 0.906 0.656 CA 1.478 33 residues pruned to eliminate duplicates Z: 36 30.015 2.063 0.770 0.560 0.886 0.657 CB 1.481 36 residues pruned to eliminate duplicates Z: 43 26.634 2.066 0.833 0.491 0.810 0.595 CB 1.354 43 residues pruned to eliminate duplicates Z: 21 22.967 2.074 0.594 0.684 0.950 0.700 CB 1.382 21 residues pruned to eliminate duplicates Z: 29 21.007 1.892 0.636 0.537 0.929 0.571 CA 1.332 29 residues pruned to eliminate duplicates Z: 26 17.805 1.909 0.636 0.565 0.840 0.600 CB 1.275 26 residues pruned to eliminate duplicates Z: 20 20.605 1.897 0.946 0.562 0.842 0.526 CA 1.432 20 residues pruned to eliminate duplicates Z: 20 24.808 2.091 0.846 0.687 0.895 0.684 CB 1.388 21 residues pruned to eliminate duplicates Z: 6 6.960 1.906 0.677 0.315 0.800 0.200 CB 1.494 6 residues pruned to eliminate duplicates Z: 9 17.163 2.012 1.085 0.568 0.875 0.500 CB 1.547 9 residues pruned to eliminate duplicates Z: 68 57.598 2.302 0.792 0.544 0.925 0.537 CA 1.765 68 residues pruned to eliminate duplicates Z: 138 74.875 2.254 0.830 0.516 0.920 0.613 CB 1.660 137 residues pruned to eliminate duplicates Z: 7 7.038 1.923 0.448 0.663 0.833 0.333 CA 1.064 7 residues pruned to eliminate duplicates Z: 23 18.485 2.118 0.811 0.339 0.818 0.500 CB 1.497 23 residues pruned to eliminate duplicates Z: 85 53.272 2.248 0.739 0.501 0.929 0.595 CA 1.600 85 residues pruned to eliminate duplicates Z: 21 24.177 2.280 0.934 0.394 0.900 0.650 CB 1.523 21 residues pruned to eliminate duplicates Z: 51 43.036 2.280 0.713 0.528 0.920 0.640 CA 1.647 51 residues pruned to eliminate duplicates Z: 66 55.058 2.333 0.872 0.552 0.908 0.662 CA 1.638 66 residues pruned to eliminate duplicates Z: 93 59.864 2.272 0.796 0.510 0.902 0.652 CA 1.679 93 residues pruned to eliminate duplicates Z: 98 69.592 2.281 0.885 0.519 0.938 0.619 CA 1.719 98 residues pruned to eliminate duplicates Z: 50 43.147 2.323 0.528 0.579 0.959 0.735 CA 1.678 50 residues pruned to eliminate duplicates Z: 54 49.302 2.262 0.769 0.562 0.943 0.698 CA 1.688 54 residues pruned to eliminate duplicates Z: 53 42.429 2.343 0.671 0.507 0.923 0.558 CA 1.617 53 residues pruned to eliminate duplicates Z: 16 29.618 2.404 0.849 0.676 0.867 0.800 CA 1.687 16 residues pruned to eliminate duplicates Z: 52 55.604 2.302 0.867 0.590 0.980 0.667 CA 1.695 52 residues pruned to eliminate duplicates Z: 88 69.843 2.302 0.938 0.531 0.931 0.644 CA 1.748 88 residues pruned to eliminate duplicates Z: 88 60.701 2.282 0.796 0.523 0.931 0.609 CA 1.667 88 residues pruned to eliminate duplicates Z: 61 45.752 2.195 0.826 0.498 0.900 0.667 CA 1.640 61 residues pruned to eliminate duplicates Z: 74 52.663 2.255 0.804 0.513 0.904 0.589 CA 1.654 74 residues pruned to eliminate duplicates Z: 36 36.137 2.215 0.768 0.546 0.886 0.571 CA 1.683 36 residues pruned to eliminate duplicates Z: 70 44.994 2.215 0.688 0.511 0.899 0.710 CA 1.594 70 residues pruned to eliminate duplicates Z: 71 62.841 2.273 0.953 0.566 0.943 0.671 CA 1.684 71 residues pruned to eliminate duplicates Z: 43 43.137 2.284 0.806 0.567 0.905 0.595 CA 1.672 43 residues pruned to eliminate duplicates Z: 42 49.721 2.302 0.815 0.601 0.976 0.634 CA 1.731 42 residues pruned to eliminate duplicates Z: 32 39.304 2.338 0.670 0.596 0.968 0.677 CA 1.704 32 residues pruned to eliminate duplicates Z: 67 51.041 2.247 0.734 0.535 0.939 0.652 CA 1.658 67 residues pruned to eliminate duplicates Z: 50 58.825 2.335 0.870 0.605 1.000 0.673 CA 1.741 50 residues pruned to eliminate duplicates Z: 53 51.796 2.269 0.837 0.555 0.981 0.712 CA 1.666 53 residues pruned to eliminate duplicates Z: 41 29.910 2.123 0.628 0.435 0.925 0.575 CB 1.582 41 residues pruned to eliminate duplicates Z: 33 32.995 2.193 0.680 0.478 0.969 0.656 CB 1.672 33 residues pruned to eliminate duplicates Z: 12 18.702 2.154 0.634 0.454 1.000 0.727 CA 1.680 12 residues pruned to eliminate duplicates Z: 51 53.470 2.321 0.819 0.578 0.980 0.660 CA 1.696 51 residues pruned to eliminate duplicates Z: 32 36.610 2.313 0.629 0.592 0.968 0.613 CA 1.650 32 residues pruned to eliminate duplicates Z: 30 41.592 2.356 0.724 0.625 0.966 0.690 CA 1.751 30 residues pruned to eliminate duplicates Z: 36 29.006 2.105 0.814 0.455 0.857 0.571 CA 1.568 36 residues pruned to eliminate duplicates Z: 43 44.524 2.287 0.731 0.603 0.905 0.667 CA 1.738 43 residues pruned to eliminate duplicates Z: 39 31.394 2.137 0.776 0.448 0.921 0.632 CB 1.536 39 residues pruned to eliminate duplicates Z: 69 54.432 2.304 0.756 0.536 0.941 0.706 CA 1.673 69 residues pruned to eliminate duplicates Z: 20 28.829 2.168 0.728 0.543 1.000 0.737 CB 1.694 20 residues pruned to eliminate duplicates Z: 53 51.092 2.277 0.782 0.545 0.962 0.577 CA 1.739 53 residues pruned to eliminate duplicates Z: 38 34.295 2.193 0.811 0.458 0.919 0.622 CB 1.612 38 residues pruned to eliminate duplicates Z: 92 61.870 2.260 0.873 0.485 0.934 0.615 CA 1.664 92 residues pruned to eliminate duplicates Z: 69 49.999 2.304 0.653 0.525 0.912 0.632 CA 1.703 69 residues pruned to eliminate duplicates Z: 32 23.412 2.048 0.762 0.380 0.903 0.516 CB 1.466 32 residues pruned to eliminate duplicates Z: 63 50.921 2.217 0.933 0.468 0.935 0.581 CB 1.667 63 residues pruned to eliminate duplicates Z: 92 59.962 2.186 0.929 0.529 0.912 0.626 CB 1.589 92 residues pruned to eliminate duplicates Z: 27 26.282 2.088 0.823 0.420 0.923 0.615 CB 1.594 27 residues pruned to eliminate duplicates Z: 20 19.131 2.117 0.609 0.503 0.842 0.421 CA 1.525 20 residues pruned to eliminate duplicates Z: 21 21.330 2.046 0.617 0.495 0.900 0.300 CA 1.610 21 residues pruned to eliminate duplicates Z: 18 18.030 2.075 0.656 0.508 0.882 0.353 CA 1.430 18 residues pruned to eliminate duplicates Z: 19 23.425 2.160 0.708 0.529 0.944 0.444 CA 1.539 20 residues pruned to eliminate duplicates Z: 6 5.467 1.633 1.319 0.183 1.000 0.400 CA 0.945 6 residues pruned to eliminate duplicates Z: 20 19.794 2.137 0.601 0.496 0.895 0.632 CA 1.489 20 residues pruned to eliminate duplicates Z: 7 7.233 1.656 0.464 0.482 1.000 0.667 CA 1.241 7 residues pruned to eliminate duplicates Z: 19 24.325 2.155 0.693 0.546 0.944 0.444 CA 1.592 19 residues pruned to eliminate duplicates Z: 19 22.349 2.158 0.679 0.514 0.889 0.389 CA 1.612 19 residues pruned to eliminate duplicates Z: 22 18.795 1.926 0.580 0.503 0.905 0.476 CA 1.485 22 residues pruned to eliminate duplicates Z: 22 19.742 2.033 0.550 0.478 0.905 0.381 CB 1.546 22 residues pruned to eliminate duplicates Z: 18 24.333 2.171 0.733 0.543 0.941 0.471 CA 1.598 18 residues pruned to eliminate duplicates Z: 19 21.702 2.138 0.668 0.484 0.944 0.389 CA 1.543 19 residues pruned to eliminate duplicates Z: 18 19.771 2.162 0.615 0.470 0.882 0.412 CA 1.605 18 residues pruned to eliminate duplicates Z: 18 23.135 2.180 0.687 0.503 0.941 0.294 CA 1.616 18 residues pruned to eliminate duplicates Z: 37 30.981 2.147 0.833 0.434 0.917 0.389 CB 1.532 37 residues pruned to eliminate duplicates Z: 21 20.758 2.021 0.697 0.471 0.950 0.500 CA 1.467 21 residues pruned to eliminate duplicates Z: 20 21.329 2.039 0.681 0.522 0.947 0.526 CA 1.474 20 residues pruned to eliminate duplicates Z: 46 42.236 2.330 0.742 0.569 0.889 0.689 CB 1.633 46 residues pruned to eliminate duplicates Z: 67 48.600 2.254 0.748 0.538 0.909 0.606 CB 1.609 67 residues pruned to eliminate duplicates Z: 65 48.998 2.259 0.766 0.550 0.891 0.594 CB 1.642 65 residues pruned to eliminate duplicates Z: 47 42.990 2.313 0.708 0.578 0.913 0.652 CB 1.629 47 residues pruned to eliminate duplicates Z: 50 41.214 2.250 0.837 0.538 0.878 0.612 CB 1.564 50 residues pruned to eliminate duplicates Z: 19 13.865 2.173 0.741 0.327 0.778 0.500 CB 1.343 19 residues pruned to eliminate duplicates Z: 47 46.870 2.319 0.811 0.578 0.935 0.652 CB 1.632 47 residues pruned to eliminate duplicates Z: 46 47.107 2.353 0.797 0.587 0.911 0.733 CB 1.677 46 residues pruned to eliminate duplicates Z: 19 23.724 2.224 0.954 0.450 0.889 0.611 CB 1.524 19 residues pruned to eliminate duplicates Z: 45 47.732 2.339 0.862 0.591 0.932 0.682 CB 1.625 45 residues pruned to eliminate duplicates Z: 67 46.025 2.228 0.760 0.532 0.909 0.652 CB 1.540 67 residues pruned to eliminate duplicates Z: 21 19.050 2.190 0.807 0.387 0.850 0.550 CB 1.428 21 residues pruned to eliminate duplicates Z: 47 50.421 2.324 0.958 0.596 0.913 0.652 CB 1.632 47 residues pruned to eliminate duplicates Z: 46 50.484 2.326 0.869 0.592 0.933 0.644 CB 1.699 46 residues pruned to eliminate duplicates Z: 47 42.646 2.218 0.863 0.555 0.913 0.630 CB 1.580 47 residues pruned to eliminate duplicates Z: 66 55.435 2.255 0.877 0.561 0.954 0.631 CB 1.606 66 residues pruned to eliminate duplicates Z: 50 43.444 2.247 0.909 0.562 0.878 0.653 CB 1.552 50 residues pruned to eliminate duplicates Z: 48 48.224 2.284 0.908 0.559 0.936 0.553 CB 1.628 48 residues pruned to eliminate duplicates Z: 105 64.838 2.211 0.917 0.531 0.923 0.683 CB 1.576 105 residues pruned to eliminate duplicates Z: 68 47.428 2.213 0.801 0.543 0.896 0.642 CA 1.557 68 residues pruned to eliminate duplicates Z: 49 43.086 2.273 0.795 0.588 0.896 0.646 CB 1.564 49 residues pruned to eliminate duplicates Z: 45 46.620 2.317 0.793 0.601 0.955 0.705 CB 1.610 45 residues pruned to eliminate duplicates Z: 29 41.303 2.337 0.871 0.673 0.893 0.750 CA 1.705 29 residues pruned to eliminate duplicates Z: 48 40.212 2.258 0.692 0.537 0.936 0.638 CA 1.581 48 residues pruned to eliminate duplicates Z: 46 48.717 2.282 0.855 0.580 0.956 0.756 CB 1.663 46 residues pruned to eliminate duplicates Z: 49 46.528 2.278 0.843 0.556 0.938 0.646 CB 1.617 49 residues pruned to eliminate duplicates Z: 34 37.956 2.246 0.810 0.592 0.939 0.606 CA 1.584 34 residues pruned to eliminate duplicates Z: 31 36.039 2.274 0.778 0.635 0.900 0.667 CA 1.592 31 residues pruned to eliminate duplicates Z: 29 42.403 2.367 0.789 0.669 0.964 0.679 CA 1.679 29 residues pruned to eliminate duplicates Z: 32 39.803 2.243 0.951 0.627 0.935 0.677 CA 1.550 32 residues pruned to eliminate duplicates Z: 67 39.993 2.225 0.620 0.509 0.879 0.545 CA 1.540 67 residues pruned to eliminate duplicates Z: 46 49.437 2.289 0.844 0.572 1.000 0.644 CB 1.628 46 residues pruned to eliminate duplicates Z: 30 39.644 2.339 0.863 0.650 0.897 0.690 CA 1.638 30 residues pruned to eliminate duplicates Z: 28 46.632 2.345 0.871 0.714 1.000 0.815 CA 1.684 28 residues pruned to eliminate duplicates Z: 51 37.405 2.154 0.862 0.476 0.860 0.520 CA 1.572 51 residues pruned to eliminate duplicates Z: 47 50.518 2.318 0.988 0.588 0.913 0.609 CB 1.628 47 residues pruned to eliminate duplicates Z: 34 41.010 2.230 1.036 0.594 0.909 0.606 CA 1.581 34 residues pruned to eliminate duplicates Z: 65 49.269 2.261 0.762 0.539 0.953 0.562 CA 1.560 65 residues pruned to eliminate duplicates Z: 30 39.124 2.293 0.821 0.673 0.931 0.724 CA 1.594 30 residues pruned to eliminate duplicates Z: 62 52.763 2.242 0.863 0.573 0.934 0.607 CB 1.614 62 residues pruned to eliminate duplicates Z: 34 37.845 2.201 0.901 0.601 0.970 0.636 CA 1.475 34 residues pruned to eliminate duplicates Z: 65 47.999 2.244 0.741 0.566 0.906 0.609 CB 1.590 65 residues pruned to eliminate duplicates Z: 28 43.247 2.378 0.915 0.689 0.926 0.593 CA 1.660 28 residues pruned to eliminate duplicates Z: 68 43.656 2.188 0.815 0.532 0.851 0.552 CB 1.531 68 residues pruned to eliminate duplicates Z: 49 42.917 2.202 0.945 0.528 0.896 0.542 CA 1.571 49 residues pruned to eliminate duplicates Z: 31 35.490 2.244 0.709 0.644 0.967 0.667 CA 1.528 31 residues pruned to eliminate duplicates Z: 29 38.033 2.321 0.802 0.652 0.929 0.643 CA 1.607 29 residues pruned to eliminate duplicates Z: 23 21.302 2.014 0.992 0.473 0.909 0.682 CB 1.280 23 residues pruned to eliminate duplicates Z: 20 24.077 2.136 0.749 0.534 0.947 0.789 CB 1.508 20 residues pruned to eliminate duplicates Z: 20 24.758 2.127 0.860 0.521 0.895 0.737 CA 1.572 20 residues pruned to eliminate duplicates Z: 26 19.008 1.939 0.770 0.410 0.880 0.680 CB 1.383 26 residues pruned to eliminate duplicates Z: 63 46.966 2.158 0.808 0.518 0.935 0.629 CA 1.605 63 residues pruned to eliminate duplicates Z: 44 36.117 2.150 0.802 0.493 0.930 0.674 CA 1.540 44 residues pruned to eliminate duplicates Z: 47 46.472 2.218 0.957 0.535 0.957 0.652 CA 1.594 47 residues pruned to eliminate duplicates Z: 83 53.873 2.154 0.953 0.512 0.890 0.659 CB 1.570 83 residues pruned to eliminate duplicates Z: 64 45.810 2.120 0.904 0.494 0.952 0.651 CA 1.511 64 residues pruned to eliminate duplicates Z: 19 29.132 2.093 1.010 0.591 0.944 0.833 CB 1.584 19 residues pruned to eliminate duplicates Z: 21 25.254 2.035 0.870 0.530 1.000 0.750 CB 1.441 21 residues pruned to eliminate duplicates Z: 19 29.886 2.185 0.922 0.578 1.000 0.778 CA 1.556 19 residues pruned to eliminate duplicates Z: 22 23.640 2.059 0.922 0.518 0.905 0.667 CB 1.415 22 residues pruned to eliminate duplicates Z: 47 41.672 2.191 0.905 0.510 0.957 0.630 CA 1.524 47 residues pruned to eliminate duplicates Z: 29 34.460 2.143 0.955 0.569 0.964 0.786 CA 1.509 29 residues pruned to eliminate duplicates Z: 44 42.251 2.170 0.973 0.508 0.930 0.721 CB 1.604 44 residues pruned to eliminate duplicates Z: 31 33.203 2.158 0.968 0.541 0.900 0.700 CA 1.524 31 residues pruned to eliminate duplicates Z: 47 42.877 2.185 0.862 0.542 0.957 0.696 CA 1.559 47 residues pruned to eliminate duplicates Z: 60 43.403 2.122 0.941 0.471 0.915 0.644 CA 1.543 60 residues pruned to eliminate duplicates Z: 48 46.930 2.192 0.985 0.548 0.936 0.766 CB 1.604 48 residues pruned to eliminate duplicates Z: 24 31.683 2.244 0.967 0.507 0.913 0.652 CA 1.628 24 residues pruned to eliminate duplicates Z: 24 26.976 2.205 0.902 0.475 0.913 0.522 CA 1.507 24 residues pruned to eliminate duplicates Z: 70 48.442 2.083 0.905 0.524 0.942 0.652 CB 1.524 70 residues pruned to eliminate duplicates Z: 42 41.621 2.184 0.943 0.527 0.951 0.634 CA 1.568 42 residues pruned to eliminate duplicates Z: 23 29.307 2.217 0.861 0.526 0.909 0.682 CA 1.624 23 residues pruned to eliminate duplicates Z: 30 41.151 2.214 1.064 0.548 1.000 0.655 CA 1.596 30 residues pruned to eliminate duplicates Z: 57 42.774 2.130 0.851 0.476 0.946 0.714 CA 1.570 57 residues pruned to eliminate duplicates Z: 50 46.286 2.107 1.094 0.497 0.918 0.633 CA 1.638 50 residues pruned to eliminate duplicates Z: 29 42.724 2.211 1.210 0.547 0.964 0.571 CA 1.637 29 residues pruned to eliminate duplicates Z: 51 32.651 2.040 0.782 0.442 0.880 0.540 CB 1.533 51 residues pruned to eliminate duplicates Z: 42 44.959 2.153 1.070 0.553 0.951 0.732 CA 1.573 42 residues pruned to eliminate duplicates Z: 51 39.712 2.093 0.914 0.451 0.920 0.560 CA 1.603 51 residues pruned to eliminate duplicates Z: 39 39.696 2.165 0.982 0.481 0.947 0.605 CA 1.615 39 residues pruned to eliminate duplicates Z: 35 32.413 2.115 0.895 0.480 0.912 0.618 CA 1.551 35 residues pruned to eliminate duplicates Z: 56 50.190 2.146 1.051 0.530 0.964 0.727 CB 1.549 56 residues pruned to eliminate duplicates Z: 85 47.514 2.097 0.840 0.516 0.893 0.619 CB 1.481 85 residues pruned to eliminate duplicates Z: 46 38.264 2.097 0.860 0.503 0.911 0.622 CB 1.599 46 residues pruned to eliminate duplicates Z: 30 41.546 2.200 1.191 0.534 0.966 0.655 CA 1.603 30 residues pruned to eliminate duplicates Z: 50 39.024 2.101 0.939 0.475 0.918 0.571 CB 1.529 50 residues pruned to eliminate duplicates Z: 26 21.755 2.083 0.784 0.420 0.880 0.480 CB 1.447 26 residues pruned to eliminate duplicates Z: 30 40.518 2.203 1.103 0.557 1.000 0.621 CA 1.536 30 residues pruned to eliminate duplicates Z: 47 46.008 2.193 0.910 0.574 0.957 0.783 CA 1.576 47 residues pruned to eliminate duplicates Z: 46 33.623 2.105 0.962 0.414 0.867 0.600 CA 1.532 46 residues pruned to eliminate duplicates Z: 60 47.969 2.137 1.006 0.511 0.949 0.712 CA 1.519 60 residues pruned to eliminate duplicates Z: 63 47.030 2.132 0.848 0.504 0.952 0.677 CA 1.586 63 residues pruned to eliminate duplicates Z: 47 45.385 2.154 0.933 0.541 1.000 0.717 CA 1.543 47 residues pruned to eliminate duplicates Z: 37 35.251 2.152 1.068 0.456 0.889 0.556 CA 1.553 37 residues pruned to eliminate duplicates Z: 113 64.197 2.196 0.933 0.514 0.902 0.652 CA 1.562 113 residues pruned to eliminate duplicates Z: 26 23.152 2.017 0.823 0.496 0.880 0.400 CB 1.437 26 residues pruned to eliminate duplicates Z: 18 19.037 2.009 0.592 0.481 0.941 0.471 CB 1.564 18 residues pruned to eliminate duplicates Z: 20 19.456 1.950 0.766 0.478 0.947 0.526 CB 1.400 20 residues pruned to eliminate duplicates Z: 42 27.123 1.949 0.693 0.539 0.927 0.585 CB 1.333 42 residues pruned to eliminate duplicates Z: 53 22.953 1.823 0.681 0.475 0.865 0.615 CB 1.231 53 residues pruned to eliminate duplicates Z: 26 23.047 1.975 0.835 0.444 0.920 0.520 CA 1.465 26 residues pruned to eliminate duplicates Z: 48 39.280 2.123 0.821 0.430 0.979 0.596 CB 1.627 48 residues pruned to eliminate duplicates Z: 23 16.452 1.903 0.530 0.457 0.955 0.591 CB 1.319 23 residues pruned to eliminate duplicates Z: 42 38.822 2.149 0.891 0.483 0.927 0.585 CA 1.638 42 residues pruned to eliminate duplicates Z: 15 12.474 2.018 0.481 0.395 0.929 0.571 CA 1.342 15 residues pruned to eliminate duplicates Z: 37 23.062 1.928 0.620 0.526 0.917 0.583 CB 1.308 37 residues pruned to eliminate duplicates Z: 31 20.661 1.966 0.744 0.402 0.867 0.600 CB 1.407 31 residues pruned to eliminate duplicates Z: 49 37.248 2.114 0.880 0.454 0.917 0.604 CA 1.546 49 residues pruned to eliminate duplicates Z: 18 20.709 2.034 0.791 0.504 0.941 0.471 CB 1.459 18 residues pruned to eliminate duplicates Z: 48 43.985 2.135 1.033 0.509 0.915 0.617 CA 1.601 48 residues pruned to eliminate duplicates Z: 16 15.697 2.070 0.587 0.434 0.867 0.400 CA 1.525 16 residues pruned to eliminate duplicates Z: 40 23.495 1.923 0.590 0.538 0.872 0.590 CB 1.360 40 residues pruned to eliminate duplicates Z: 72 41.555 1.995 0.862 0.515 0.915 0.676 CB 1.428 72 residues pruned to eliminate duplicates Z: 72 42.767 1.987 0.843 0.515 0.944 0.634 CB 1.448 72 residues pruned to eliminate duplicates Z: 23 19.708 1.930 0.616 0.667 0.955 0.591 CB 1.209 23 residues pruned to eliminate duplicates Z: 41 23.544 1.930 0.566 0.547 0.875 0.650 CB 1.345 41 residues pruned to eliminate duplicates Z: 21 19.649 1.961 0.555 0.713 0.950 0.750 CB 1.250 21 residues pruned to eliminate duplicates Z: 23 21.143 1.899 0.729 0.679 0.955 0.727 CB 1.220 23 residues pruned to eliminate duplicates Z: 21 18.078 1.981 0.558 0.704 0.900 0.700 CB 1.209 21 residues pruned to eliminate duplicates Z: 22 19.602 1.951 0.493 0.713 0.952 0.857 CB 1.271 22 residues pruned to eliminate duplicates Z: 24 19.043 1.878 0.666 0.642 0.957 0.652 CB 1.161 24 residues pruned to eliminate duplicates Z: 23 19.459 1.903 0.752 0.635 0.909 0.591 CB 1.206 23 residues pruned to eliminate duplicates Z: 18 21.643 2.063 0.655 0.755 1.000 0.588 CB 1.225 18 residues pruned to eliminate duplicates Z: 23 17.407 1.949 0.604 0.621 0.864 0.545 CB 1.226 23 residues pruned to eliminate duplicates Z: 17 24.502 2.124 0.823 0.792 0.938 0.750 CB 1.307 17 residues pruned to eliminate duplicates Z: 22 20.986 1.913 0.717 0.668 0.952 0.619 CB 1.253 22 residues pruned to eliminate duplicates Z: 18 24.696 2.041 0.963 0.727 0.941 0.647 CB 1.295 18 residues pruned to eliminate duplicates Z: 19 20.700 2.016 0.789 0.735 0.889 0.611 CB 1.232 19 residues pruned to eliminate duplicates Z: 18 24.532 2.098 0.901 0.769 0.941 0.529 CB 1.249 18 residues pruned to eliminate duplicates Z: 17 30.115 2.122 1.030 0.830 1.000 0.750 CB 1.314 17 residues pruned to eliminate duplicates 313 residues left after pruning, divided into chains as follows: A: 157 B: 156 CC for partial structure against native data = 45.18 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 4 used as input for final density modification = 0.300, Contrast = 0.562, Connect. = 0.710 for dens.mod. cycle 1 = 0.301, Contrast = 0.652, Connect. = 0.744 for dens.mod. cycle 2 = 0.301, Contrast = 0.788, Connect. = 0.772 for dens.mod. cycle 3 = 0.301, Contrast = 0.809, Connect. = 0.775 for dens.mod. cycle 4 = 0.301, Contrast = 0.827, Connect. = 0.776 for dens.mod. cycle 5 = 0.301, Contrast = 0.834, Connect. = 0.778 for dens.mod. cycle 6 = 0.301, Contrast = 0.840, Connect. = 0.779 for dens.mod. cycle 7 = 0.301, Contrast = 0.842, Connect. = 0.779 for dens.mod. cycle 8 = 0.301, Contrast = 0.844, Connect. = 0.780 for dens.mod. cycle 9 = 0.301, Contrast = 0.845, Connect. = 0.781 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 4.39 - 3.46 - 3.02 - 2.74 - 2.53 - 2.38 - 2.26 - 2.16 - 2.08 - 2.01 0.742 0.794 0.797 0.770 0.768 0.748 0.726 0.707 0.692 0.658 0.868 0.899 0.913 0.895 0.893 0.874 0.849 0.821 0.802 0.758 N 3262 3277 3212 3256 3432 3250 3264 3315 3092 3140 Estimated mean FOM = 0.741 Pseudo-free CC = 75.67 % Best trace (cycle 4 with CC 45.18%) was saved as ./2nuj-2.0-parrot-noncs/2nuj-2.0-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.3 - Setup, data input and phasing 4.6 - FFTs and peak-searches 6.6 - Sphere of influence 0.3 - Rest of density modification 0.0 - Alpha-helix search 614.4 - Tripeptide search 7010.6 - Chain tracing 0.0 - NCS analysis 22.4 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 00:12:33 Total time: 7659.47 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 128.24 Used memory is bytes: 22486856