null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 21:44:16 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: ./1z85-2.1-parrot-noncs/1z85-2.1-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./1z85-2.1-parrot-noncs/1z85-2.1-parrot-noncs.ins Phases from ./1z85-2.1-parrot-noncs/1z85-2.1-parrot-noncs.phi Native data from ./1z85-2.1-parrot-noncs/1z85-2.1-parrot-noncs.hkl Listing output to ./1z85-2.1-parrot-noncs/1z85-2.1-parrot-noncs.lst Phases output to ./1z85-2.1-parrot-noncs/1z85-2.1-parrot-noncs.phs Poly-Ala trace output to ./1z85-2.1-parrot-noncs/1z85-2.1-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 21 21 21 Allowed origin shift code: 4 33464 Reflections read from file ./1z85-2.1-parrot-noncs/1z85-2.1-parrot-noncs.phi 33464 Reflections read from file ./1z85-2.1-parrot-noncs/1z85-2.1-parrot-noncs.hkl 33464 Unique data, highest resolution = 2.120 Angstroms Anisotropic scaling: intensities multiplied by -0.000011h^2 -0.000116k^2 +0.000111l^2 +0.000000kl +0.000000hl +0.000000hk 22 Reflections with d > 2.320 and 0 in range 2.320 > d > 2.120 added Density sharpening factor set to 0.57 Fourier grid = 128 x 128 x 39 0.000 <= z <= 0.250 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.677 = 0.205, Contrast = 0.112, Connect. = 0.582 for dens.mod. cycle 1 = 0.227, Contrast = 0.270, Connect. = 0.611 for dens.mod. cycle 2 = 0.260, Contrast = 0.414, Connect. = 0.676 for dens.mod. cycle 3 = 0.291, Contrast = 0.502, Connect. = 0.704 for dens.mod. cycle 4 = 0.300, Contrast = 0.555, Connect. = 0.715 for dens.mod. cycle 5 = 0.300, Contrast = 0.603, Connect. = 0.732 for dens.mod. cycle 6 = 0.300, Contrast = 0.646, Connect. = 0.745 for dens.mod. cycle 7 = 0.300, Contrast = 0.675, Connect. = 0.754 for dens.mod. cycle 8 = 0.300, Contrast = 0.697, Connect. = 0.760 for dens.mod. cycle 9 = 0.300, Contrast = 0.711, Connect. = 0.765 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2166 peaks > 0.5 sigma used to seed fragment search Space for about 634 unique residues taking solvent into account 492 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 27.939 2.133 0.717 0.905 0.933 0.800 CB 1.502 B: 16 39.533 2.111 1.129 0.883 1.000 0.867 CA 1.643 C: 18 30.890 1.927 1.049 0.849 1.000 0.765 CA 1.407 18 residues pruned to eliminate duplicates D: 49 43.933 2.066 0.907 0.556 0.979 0.708 CB 1.556 E: 15 33.218 2.145 0.823 0.887 1.000 0.929 CA 1.637 15 residues pruned to eliminate duplicates F: 18 27.905 2.018 0.792 0.911 1.000 0.941 CA 1.326 18 residues pruned to eliminate duplicates G: 17 29.055 2.130 0.827 0.810 0.938 0.875 CB 1.519 16 residues pruned to eliminate duplicates H: 42 19.683 1.934 0.678 0.364 0.902 0.488 CB 1.215 I: 28 31.717 2.091 1.074 0.620 0.852 0.667 CB 1.476 18 residues pruned to eliminate duplicates J: 19 27.759 1.869 1.009 0.793 1.000 0.778 CA 1.348 19 residues pruned to eliminate duplicates K: 13 17.087 1.856 0.573 0.844 0.833 0.667 CA 1.509 L: 10 21.664 2.079 0.855 0.760 1.000 0.778 CB 1.486 10 residues pruned to eliminate duplicates M: 14 21.118 1.787 0.748 0.896 1.000 0.769 CA 1.343 13 residues pruned to eliminate duplicates N: 18 23.228 1.859 0.680 0.865 0.941 0.824 CB 1.405 O: 9 19.759 2.097 1.215 0.718 0.875 0.625 CB 1.412 9 residues pruned to eliminate duplicates P: 10 19.393 2.060 0.447 0.933 1.000 1.000 CA 1.513 Q: 19 24.030 1.948 0.474 0.896 1.000 0.778 CB 1.413 R: 17 33.605 2.041 1.073 0.859 0.938 0.688 CA 1.560 17 residues pruned to eliminate duplicates S: 18 28.283 1.931 0.917 0.852 1.000 0.765 CA 1.371 18 residues pruned to eliminate duplicates T: 89 55.500 2.065 0.799 0.564 0.977 0.716 CB 1.531 93 residues pruned to eliminate duplicates U: 17 27.696 2.126 0.694 0.908 0.938 0.938 CA 1.457 17 residues pruned to eliminate duplicates V: 74 54.983 2.094 0.969 0.607 0.918 0.658 CB 1.535 74 residues pruned to eliminate duplicates W: 15 31.765 2.231 0.957 0.879 0.929 0.786 CB 1.518 15 residues pruned to eliminate duplicates X: 19 26.560 1.963 0.645 0.866 1.000 0.778 CB 1.420 19 residues pruned to eliminate duplicates Y: 16 33.815 2.123 1.080 0.849 0.933 0.667 CA 1.571 16 residues pruned to eliminate duplicates Z: 55 37.917 1.935 0.878 0.534 0.963 0.593 CB 1.426 10 residues pruned to eliminate duplicates Z: 52 41.100 2.013 0.984 0.507 0.961 0.608 CB 1.489 52 residues pruned to eliminate duplicates Z: 52 38.533 2.006 0.925 0.505 0.922 0.647 CB 1.509 52 residues pruned to eliminate duplicates Z: 49 41.583 2.075 0.804 0.559 0.958 0.729 CB 1.580 49 residues pruned to eliminate duplicates Z: 19 26.672 1.948 0.685 0.868 1.000 0.833 CB 1.400 18 residues pruned to eliminate duplicates Z: 17 29.556 2.040 0.915 0.838 0.938 0.812 CA 1.507 17 residues pruned to eliminate duplicates Z: 16 23.472 2.115 0.799 0.806 0.867 0.667 CB 1.407 16 residues pruned to eliminate duplicates Z: 13 17.202 1.802 0.734 0.878 0.917 0.667 CA 1.258 13 residues pruned to eliminate duplicates Z: 13 19.691 1.870 0.877 0.868 1.000 0.583 CB 1.184 Z: 13 23.160 1.909 0.693 0.886 1.000 0.750 CA 1.492 14 residues pruned to eliminate duplicates Z: 14 24.394 2.051 0.791 0.897 0.923 0.615 CB 1.428 14 residues pruned to eliminate duplicates Z: 60 52.176 2.040 1.100 0.673 0.932 0.712 CB 1.451 65 residues pruned to eliminate duplicates Z: 17 21.802 2.049 0.521 0.927 0.938 0.938 CA 1.307 17 residues pruned to eliminate duplicates Z: 22 23.278 1.953 1.093 0.451 1.000 0.476 CB 1.308 22 residues pruned to eliminate duplicates Z: 12 9.685 1.743 0.843 0.529 0.818 0.636 CB 1.080 Z: 69 55.970 2.088 0.994 0.610 0.941 0.676 CB 1.560 69 residues pruned to eliminate duplicates Z: 17 37.493 2.102 1.189 0.905 1.000 0.375 CB 1.449 17 residues pruned to eliminate duplicates Z: 95 59.007 2.059 0.886 0.559 0.957 0.713 CB 1.546 95 residues pruned to eliminate duplicates Z: 21 14.105 1.787 0.840 0.434 0.750 0.550 CB 1.369 18 residues pruned to eliminate duplicates Z: 39 31.525 1.954 0.772 0.584 0.947 0.579 CB 1.439 39 residues pruned to eliminate duplicates Z: 16 39.814 2.214 1.201 0.876 1.000 0.800 CB 1.533 16 residues pruned to eliminate duplicates Z: 17 33.627 2.133 0.812 0.921 1.000 0.812 CA 1.531 17 residues pruned to eliminate duplicates Z: 73 48.069 2.033 0.856 0.595 0.931 0.667 CB 1.473 73 residues pruned to eliminate duplicates Z: 13 20.154 1.839 0.726 0.814 1.000 0.667 CA 1.395 13 residues pruned to eliminate duplicates Z: 17 24.633 2.026 0.841 0.783 0.938 0.688 CA 1.373 17 residues pruned to eliminate duplicates Z: 33 33.093 2.001 0.822 0.588 0.969 0.625 CB 1.522 33 residues pruned to eliminate duplicates Z: 11 9.149 1.732 0.470 0.781 0.900 0.700 CB 0.985 11 residues pruned to eliminate duplicates Z: 57 37.018 2.029 0.866 0.537 0.893 0.714 CB 1.411 57 residues pruned to eliminate duplicates Z: 41 35.676 2.053 0.963 0.578 0.875 0.550 CB 1.484 41 residues pruned to eliminate duplicates Z: 17 25.051 1.853 0.723 0.903 1.000 0.812 CB 1.398 17 residues pruned to eliminate duplicates Z: 92 56.537 2.057 0.857 0.553 0.956 0.582 CB 1.541 92 residues pruned to eliminate duplicates Z: 17 23.005 1.861 0.657 0.915 1.000 0.875 CB 1.318 17 residues pruned to eliminate duplicates Z: 14 21.121 1.779 0.742 0.862 1.000 0.615 CA 1.388 12 residues pruned to eliminate duplicates Z: 17 21.507 1.918 0.679 0.868 0.875 0.812 CB 1.395 17 residues pruned to eliminate duplicates Z: 17 36.942 2.069 1.299 0.940 1.000 0.500 CB 1.349 17 residues pruned to eliminate duplicates Z: 12 13.113 1.977 0.790 0.509 0.818 0.455 CB 1.353 Z: 16 23.356 1.904 0.736 0.910 0.933 0.800 CB 1.387 16 residues pruned to eliminate duplicates Z: 17 33.580 2.099 1.235 0.902 1.000 0.500 CB 1.276 17 residues pruned to eliminate duplicates Z: 16 8.127 1.756 0.257 0.458 0.867 0.533 CB 1.145 Z: 18 36.010 2.072 1.154 0.918 1.000 0.824 CA 1.380 18 residues pruned to eliminate duplicates Z: 18 24.582 1.839 0.815 0.902 0.941 0.647 CB 1.354 18 residues pruned to eliminate duplicates Z: 18 27.462 1.924 0.987 0.817 0.941 0.765 CA 1.405 18 residues pruned to eliminate duplicates Z: 15 18.124 1.872 0.636 0.840 0.857 0.500 CB 1.376 15 residues pruned to eliminate duplicates Z: 10 16.005 1.804 0.908 0.814 0.889 0.667 CB 1.328 10 residues pruned to eliminate duplicates Z: 12 19.349 1.924 0.574 0.885 1.000 0.909 CA 1.390 12 residues pruned to eliminate duplicates Z: 15 20.542 1.812 0.512 0.914 1.000 0.857 O 1.418 15 residues pruned to eliminate duplicates Z: 16 32.810 2.129 0.990 0.825 0.933 0.733 CA 1.617 16 residues pruned to eliminate duplicates Z: 14 15.861 1.889 0.841 0.425 0.923 0.769 CB 1.482 14 residues pruned to eliminate duplicates Z: 15 28.850 2.132 0.672 0.911 1.000 0.857 CA 1.533 15 residues pruned to eliminate duplicates Z: 18 20.850 2.021 0.766 0.877 0.824 0.647 CB 1.249 18 residues pruned to eliminate duplicates Z: 19 17.017 1.904 0.720 0.536 0.889 0.722 CB 1.331 27 residues pruned to eliminate duplicates Z: 9 8.221 1.662 0.872 0.718 0.875 0.375 CB 0.877 9 residues pruned to eliminate duplicates Z: 32 29.203 1.982 1.048 0.602 0.903 0.645 CB 1.298 32 residues pruned to eliminate duplicates Z: 17 31.525 1.975 0.942 0.858 0.938 0.750 CB 1.615 17 residues pruned to eliminate duplicates Z: 55 49.182 2.111 1.066 0.681 0.907 0.685 CB 1.432 55 residues pruned to eliminate duplicates Z: 15 27.940 1.924 0.771 0.891 1.000 0.714 CA 1.575 15 residues pruned to eliminate duplicates Z: 10 13.199 1.899 0.955 0.602 0.889 0.667 CB 1.210 11 residues pruned to eliminate duplicates Z: 13 19.326 1.949 0.784 0.843 1.000 0.833 CA 1.195 13 residues pruned to eliminate duplicates Z: 17 30.106 1.964 0.874 0.851 1.000 0.812 CA 1.514 17 residues pruned to eliminate duplicates Z: 11 17.637 1.913 0.396 0.892 1.000 0.900 CA 1.501 11 residues pruned to eliminate duplicates Z: 14 16.394 1.821 0.453 0.807 1.000 0.923 CA 1.314 14 residues pruned to eliminate duplicates Z: 21 12.799 1.842 0.617 0.434 0.850 0.550 CB 1.210 21 residues pruned to eliminate duplicates Z: 8 4.501 1.651 0.397 0.537 0.857 0.429 CB 0.830 Z: 9 10.923 1.744 0.752 0.782 0.875 0.500 CB 1.127 9 residues pruned to eliminate duplicates Z: 13 20.557 1.972 0.952 0.896 1.000 0.750 CB 1.105 14 residues pruned to eliminate duplicates Z: 16 23.278 2.081 0.526 0.925 1.000 0.867 CA 1.329 16 residues pruned to eliminate duplicates Z: 17 12.855 1.707 0.529 0.473 0.938 0.500 CB 1.350 16 residues pruned to eliminate duplicates Z: 14 16.813 1.741 0.746 0.795 0.923 0.615 CA 1.284 13 residues pruned to eliminate duplicates Z: 51 35.922 1.904 0.779 0.612 0.960 0.660 CB 1.406 51 residues pruned to eliminate duplicates Z: 19 16.950 1.883 0.531 0.678 0.778 0.556 CB 1.513 19 residues pruned to eliminate duplicates Z: 9 5.142 1.880 0.333 0.413 0.750 0.375 CB 1.060 Z: 14 34.762 2.267 0.935 0.900 1.000 0.923 CB 1.570 14 residues pruned to eliminate duplicates Z: 15 22.761 2.141 1.362 0.883 0.714 0.357 CB 1.218 15 residues pruned to eliminate duplicates Z: 15 31.509 2.178 0.994 0.894 0.929 0.929 CA 1.498 15 residues pruned to eliminate duplicates Z: 9 8.884 2.006 0.730 0.646 0.875 0.750 CB 0.902 Z: 17 15.236 1.898 0.621 0.426 0.938 0.625 CB 1.426 18 residues pruned to eliminate duplicates Z: 19 10.478 1.763 0.598 0.414 0.778 0.444 CB 1.233 19 residues pruned to eliminate duplicates Z: 17 29.664 2.026 0.965 0.832 1.000 0.875 CA 1.398 17 residues pruned to eliminate duplicates Z: 11 10.300 1.833 0.656 0.437 0.900 0.700 CA 1.273 11 residues pruned to eliminate duplicates Z: 16 28.118 2.138 0.899 0.836 0.933 0.867 CB 1.434 16 residues pruned to eliminate duplicates Z: 16 27.208 2.096 0.735 0.838 0.933 0.800 CA 1.547 16 residues pruned to eliminate duplicates Z: 65 43.514 2.042 0.836 0.620 0.938 0.641 CB 1.382 65 residues pruned to eliminate duplicates Z: 9 13.589 1.732 1.280 0.669 0.875 0.625 CA 1.189 Z: 20 22.206 2.012 0.817 0.419 0.947 0.632 CB 1.601 20 residues pruned to eliminate duplicates Z: 7 4.677 1.701 0.621 0.454 0.667 0.500 CB 1.088 Z: 32 34.448 2.059 0.871 0.638 0.968 0.677 CB 1.458 32 residues pruned to eliminate duplicates Z: 12 7.416 1.831 0.473 0.340 0.727 0.364 CB 1.357 12 residues pruned to eliminate duplicates Z: 17 39.027 2.109 1.300 0.908 1.000 0.750 CB 1.429 17 residues pruned to eliminate duplicates Z: 17 27.083 1.933 0.835 0.909 0.938 0.875 CB 1.445 17 residues pruned to eliminate duplicates Z: 10 16.977 2.014 0.696 0.713 0.889 0.667 CB 1.536 9 residues pruned to eliminate duplicates Z: 6 6.417 1.331 1.144 0.762 1.000 0.400 C 0.797 Z: 16 29.578 2.057 0.869 0.884 1.000 0.800 CA 1.435 16 residues pruned to eliminate duplicates Z: 17 28.497 2.122 0.714 0.894 1.000 0.875 CA 1.405 17 residues pruned to eliminate duplicates Z: 16 28.065 2.042 1.114 0.897 0.933 0.600 CB 1.288 16 residues pruned to eliminate duplicates Z: 6 6.509 1.428 1.303 0.659 1.000 0.800 CA 0.764 6 residues pruned to eliminate duplicates Z: 7 6.931 1.646 0.692 0.595 0.833 0.833 CB 1.113 Z: 16 33.454 2.179 1.204 0.849 0.933 0.800 CB 1.428 16 residues pruned to eliminate duplicates Z: 46 46.973 2.087 1.025 0.579 0.978 0.756 CB 1.570 46 residues pruned to eliminate duplicates Z: 6 3.204 1.752 -0.359 0.763 1.000 0.800 CB 1.011 Z: 46 47.250 2.058 1.019 0.602 0.978 0.733 CA 1.573 47 residues pruned to eliminate duplicates Z: 32 26.551 2.019 0.723 0.599 0.839 0.581 CB 1.488 32 residues pruned to eliminate duplicates Z: 12 18.371 1.928 0.641 0.816 0.909 0.455 CA 1.463 12 residues pruned to eliminate duplicates Z: 6 5.542 1.576 0.696 0.683 0.800 0.800 CB 0.980 Z: 25 14.697 1.820 0.696 0.450 0.917 0.625 CB 1.115 25 residues pruned to eliminate duplicates Z: 7 5.196 1.569 0.371 0.608 0.833 0.667 CB 1.069 Z: 7 4.008 1.486 0.452 0.284 0.833 0.667 O 1.161 Z: 26 14.201 1.820 0.641 0.330 0.880 0.600 CB 1.303 16 residues pruned to eliminate duplicates Z: 27 35.198 2.121 1.189 0.715 0.885 0.692 CB 1.383 31 residues pruned to eliminate duplicates Z: 15 10.700 1.776 0.436 0.378 0.857 0.286 CB 1.489 15 residues pruned to eliminate duplicates Z: 19 25.142 1.914 0.793 0.838 1.000 0.722 CB 1.290 20 residues pruned to eliminate duplicates Z: 16 24.636 1.908 0.785 0.936 1.000 0.867 CB 1.301 16 residues pruned to eliminate duplicates Z: 7 9.412 1.648 0.807 0.663 0.833 0.667 CB 1.331 7 residues pruned to eliminate duplicates 6 1.767 1.577 0.282 0.412 0.800 0.400 CB 0.535 ? Z: 99 47.098 1.995 0.814 0.477 0.929 0.643 CB 1.449 99 residues pruned to eliminate duplicates Z: 14 18.642 1.790 0.622 0.825 0.923 0.692 CA 1.457 14 residues pruned to eliminate duplicates Z: 17 13.534 1.843 0.757 0.402 0.938 0.562 CB 1.236 6 residues pruned to eliminate duplicates Z: 11 11.966 1.764 0.900 0.646 0.900 0.700 CB 1.095 11 residues pruned to eliminate duplicates Z: 18 30.438 2.013 0.852 0.882 1.000 0.824 CA 1.432 18 residues pruned to eliminate duplicates Z: 12 3.971 1.736 -0.076 0.414 0.818 0.636 CB 0.998 Z: 17 23.520 2.034 0.821 0.863 0.938 0.688 CB 1.243 17 residues pruned to eliminate duplicates Z: 22 18.862 1.933 0.715 0.624 0.952 0.524 CB 1.159 22 residues pruned to eliminate duplicates Z: 18 12.188 1.853 0.460 0.279 1.000 0.412 CB 1.402 18 residues pruned to eliminate duplicates Z: 14 17.543 1.838 0.703 0.823 0.846 0.769 CA 1.388 14 residues pruned to eliminate duplicates Z: 12 8.285 1.656 0.439 0.404 1.000 0.364 CB 1.159 12 residues pruned to eliminate duplicates Z: 11 4.703 1.400 0.669 0.283 0.800 0.500 CB 1.016 Z: 86 57.919 2.067 0.914 0.571 0.965 0.659 CB 1.536 86 residues pruned to eliminate duplicates Z: 17 12.268 1.673 1.033 0.498 0.688 0.500 CB 1.314 17 residues pruned to eliminate duplicates Z: 6 7.067 1.608 0.405 0.681 1.000 0.800 N 1.185 Z: 11 16.520 1.815 1.037 0.819 0.800 0.500 CA 1.340 11 residues pruned to eliminate duplicates Z: 80 56.261 2.039 0.968 0.594 0.962 0.633 CB 1.499 80 residues pruned to eliminate duplicates Z: 18 29.210 1.880 0.942 0.934 1.000 0.941 CB 1.353 18 residues pruned to eliminate duplicates Z: 23 23.696 1.975 0.868 0.471 0.955 0.682 CB 1.477 23 residues pruned to eliminate duplicates Z: 12 12.664 1.841 0.638 0.563 0.818 0.455 CB 1.456 12 residues pruned to eliminate duplicates Z: 43 33.166 1.955 0.949 0.579 0.905 0.476 CB 1.375 43 residues pruned to eliminate duplicates Z: 13 11.539 1.895 0.688 0.371 0.833 0.417 CB 1.435 13 residues pruned to eliminate duplicates Z: 16 32.627 1.965 1.121 0.899 1.000 0.867 CB 1.445 16 residues pruned to eliminate duplicates Z: 11 9.551 1.600 0.834 0.546 0.800 0.400 CB 1.230 8 residues pruned to eliminate duplicates Z: 15 13.385 1.843 0.537 0.468 0.857 0.643 CA 1.521 15 residues pruned to eliminate duplicates Z: 22 24.508 2.061 0.778 0.563 0.952 0.667 CB 1.441 22 residues pruned to eliminate duplicates Z: 12 7.922 1.545 0.673 0.441 0.909 0.636 CA 1.080 7 residues pruned to eliminate duplicates Z: 9 10.371 1.868 0.727 0.613 0.875 0.750 CB 1.166 9 residues pruned to eliminate duplicates Z: 9 2.408 1.592 0.132 0.307 0.500 0.500 CB 1.172 Z: 12 15.120 1.960 0.972 0.911 1.000 0.727 CB 0.836 12 residues pruned to eliminate duplicates Z: 10 7.979 1.830 0.496 0.412 0.889 0.778 CB 1.198 10 residues pruned to eliminate duplicates Z: 15 23.484 1.862 0.722 0.896 1.000 0.786 CB 1.403 15 residues pruned to eliminate duplicates Z: 49 46.374 2.079 0.913 0.573 1.000 0.708 CB 1.569 49 residues pruned to eliminate duplicates Z: 9 16.427 1.961 0.796 0.608 1.000 0.500 CA 1.488 9 residues pruned to eliminate duplicates Z: 17 29.761 1.917 0.910 0.902 1.000 0.875 CB 1.449 17 residues pruned to eliminate duplicates Z: 49 42.583 2.098 0.938 0.555 0.917 0.667 CB 1.564 49 residues pruned to eliminate duplicates Z: 15 21.351 1.988 1.012 0.480 0.929 0.571 CA 1.568 15 residues pruned to eliminate duplicates Z: 8 13.651 1.764 1.185 0.661 0.857 0.714 CB 1.346 8 residues pruned to eliminate duplicates Z: 12 15.659 1.920 0.797 0.515 0.909 0.727 CA 1.482 12 residues pruned to eliminate duplicates Z: 22 13.262 1.811 0.508 0.389 0.810 0.524 CB 1.473 22 residues pruned to eliminate duplicates Z: 17 40.666 2.064 1.337 0.933 1.000 0.875 CA 1.470 17 residues pruned to eliminate duplicates Z: 17 25.637 1.988 0.813 0.853 0.938 0.875 CA 1.401 17 residues pruned to eliminate duplicates Z: 17 28.306 1.945 0.803 0.920 1.000 0.812 CB 1.421 18 residues pruned to eliminate duplicates Z: 11 16.438 2.043 1.053 0.892 0.900 0.400 CB 0.989 11 residues pruned to eliminate duplicates Z: 10 7.145 1.578 0.953 0.665 0.778 0.667 CA 0.853 10 residues pruned to eliminate duplicates Z: 16 18.933 1.855 0.435 0.842 0.933 0.733 CB 1.466 16 residues pruned to eliminate duplicates Z: 6 4.730 1.684 0.460 0.411 0.800 0.600 CB 1.181 Z: 18 22.999 1.853 0.482 0.940 1.000 0.941 CB 1.410 18 residues pruned to eliminate duplicates Z: 18 29.922 1.865 0.937 0.902 1.000 0.882 CB 1.432 17 residues pruned to eliminate duplicates Z: 15 13.808 1.886 0.756 0.403 1.000 0.571 CB 1.234 15 residues pruned to eliminate duplicates Z: 7 4.106 1.515 0.252 0.407 1.000 0.500 CB 0.974 7 residues pruned to eliminate duplicates Z: 10 4.246 1.478 0.525 0.217 0.778 0.667 CA 1.125 10 residues pruned to eliminate duplicates Z: 10 14.262 1.845 1.014 0.606 1.000 0.667 CB 1.156 10 residues pruned to eliminate duplicates Z: 13 22.238 1.884 0.813 0.854 1.000 0.583 CA 1.388 14 residues pruned to eliminate duplicates Z: 8 3.278 1.472 -0.038 0.531 0.857 0.714 CA 0.990 8 residues pruned to eliminate duplicates Z: 6 10.012 1.741 0.824 0.639 1.000 1.000 N 1.238 Z: 17 31.328 2.075 0.894 0.895 1.000 0.938 CB 1.428 17 residues pruned to eliminate duplicates 6 1.772 1.414 1.030 0.447 0.600 0.600 N 0.486 ? Z: 14 8.703 1.669 0.630 0.518 0.769 0.615 CB 1.133 Z: 13 20.004 1.837 0.992 0.840 0.917 0.750 CA 1.285 15 residues pruned to eliminate duplicates Z: 8 5.741 1.507 0.420 0.844 1.000 0.857 CB 0.754 8 residues pruned to eliminate duplicates Z: 22 9.292 1.759 0.447 0.371 0.714 0.476 CB 1.281 22 residues pruned to eliminate duplicates Z: 18 8.425 1.801 0.217 0.345 0.882 0.294 CB 1.250 18 residues pruned to eliminate duplicates Z: 15 30.764 2.216 0.877 0.909 0.929 0.857 CB 1.511 15 residues pruned to eliminate duplicates Z: 17 31.514 2.128 0.827 0.902 1.000 0.875 CA 1.446 17 residues pruned to eliminate duplicates Z: 7 7.882 1.876 0.773 0.404 0.833 0.500 CB 1.284 7 residues pruned to eliminate duplicates Z: 8 5.537 1.574 0.320 0.465 1.000 0.857 CB 1.044 Z: 18 17.049 1.942 0.681 0.859 0.882 0.529 CB 1.057 18 residues pruned to eliminate duplicates Z: 31 24.518 1.984 0.762 0.500 0.867 0.567 CB 1.477 31 residues pruned to eliminate duplicates Z: 6 11.195 2.048 0.461 0.845 0.800 0.400 CB 1.555 6 residues pruned to eliminate duplicates Z: 40 23.298 1.863 0.999 0.480 0.769 0.436 CB 1.329 40 residues pruned to eliminate duplicates Z: 17 10.520 1.674 0.636 0.498 0.812 0.500 CB 1.184 17 residues pruned to eliminate duplicates Z: 13 15.241 1.869 1.080 0.535 0.917 0.500 CB 1.193 11 residues pruned to eliminate duplicates Z: 11 11.883 1.872 0.175 0.858 1.000 0.800 CB 1.258 11 residues pruned to eliminate duplicates Z: 16 21.363 1.899 0.720 0.892 0.933 0.333 CB 1.300 16 residues pruned to eliminate duplicates Z: 6 3.492 1.640 -0.079 0.645 1.000 1.000 CB 0.903 Z: 12 16.741 1.959 0.893 0.886 1.000 0.727 CB 0.982 12 residues pruned to eliminate duplicates Z: 19 29.016 2.035 1.265 0.715 0.889 0.611 CB 1.374 19 residues pruned to eliminate duplicates Z: 8 12.713 1.666 0.778 0.654 1.000 0.857 CB 1.405 10 residues pruned to eliminate duplicates Z: 12 4.013 1.396 0.113 0.548 0.909 0.455 CB 0.818 Z: 22 20.933 1.830 0.783 0.576 0.857 0.619 CB 1.518 19 residues pruned to eliminate duplicates 7 1.717 1.281 0.365 0.217 0.833 0.500 CB 0.671 ? Z: 21 24.394 1.984 0.637 0.761 0.950 0.650 CB 1.402 21 residues pruned to eliminate duplicates Z: 7 3.552 1.519 0.271 0.466 0.833 0.667 CB 0.934 Z: 7 8.759 1.857 0.188 0.775 0.833 0.667 CA 1.525 7 residues pruned to eliminate duplicates Z: 51 45.774 2.024 1.011 0.550 1.000 0.700 CB 1.516 51 residues pruned to eliminate duplicates Z: 13 17.578 1.874 0.943 0.751 0.917 0.583 CB 1.215 13 residues pruned to eliminate duplicates Z: 16 24.449 1.872 0.715 0.883 1.000 0.933 CB 1.421 16 residues pruned to eliminate duplicates Z: 9 14.562 1.762 0.917 0.760 0.875 0.750 CA 1.382 9 residues pruned to eliminate duplicates Z: 6 5.691 1.709 0.447 0.478 0.800 0.600 CA 1.316 Z: 56 41.927 1.993 0.902 0.486 0.982 0.655 CB 1.541 56 residues pruned to eliminate duplicates Z: 9 13.366 1.731 0.873 0.744 0.875 0.750 CA 1.339 9 residues pruned to eliminate duplicates 6 0.617 1.425 0.438 0.288 0.800 0.800 CB 0.214 ? Z: 52 42.435 1.956 0.912 0.637 0.961 0.784 CB 1.455 70 residues pruned to eliminate duplicates Z: 34 20.806 1.890 0.894 0.538 0.848 0.515 CB 1.149 34 residues pruned to eliminate duplicates Z: 17 26.932 1.988 0.847 0.843 0.938 0.688 CA 1.457 17 residues pruned to eliminate duplicates Z: 18 28.443 2.002 1.023 0.873 0.941 0.824 CA 1.318 18 residues pruned to eliminate duplicates Z: 24 28.267 1.996 0.965 0.445 1.000 0.739 CA 1.589 24 residues pruned to eliminate duplicates Z: 43 35.382 2.030 0.880 0.590 0.881 0.690 CB 1.490 43 residues pruned to eliminate duplicates Z: 7 2.424 1.218 0.454 0.642 0.833 0.333 CB 0.587 5 residues pruned to eliminate duplicates Z: 8 8.333 1.581 0.509 0.719 0.857 0.714 N 1.264 12 residues pruned to eliminate duplicates Z: 10 5.402 1.557 0.070 0.555 0.889 0.667 CB 1.152 Z: 47 46.888 2.094 1.136 0.549 0.957 0.652 CB 1.540 47 residues pruned to eliminate duplicates Z: 10 4.360 1.603 0.235 0.721 0.889 0.556 CB 0.676 Z: 17 18.813 1.852 0.676 0.873 0.938 0.688 CB 1.177 17 residues pruned to eliminate duplicates Z: 11 14.644 1.773 0.652 0.744 1.000 1.000 CB 1.272 14 residues pruned to eliminate duplicates Z: 41 33.527 2.039 0.798 0.553 0.875 0.575 CB 1.569 41 residues pruned to eliminate duplicates Z: 7 4.101 1.119 1.343 0.634 0.667 0.667 N 0.845 Z: 6 4.201 1.451 0.348 0.515 0.800 0.600 CB 1.183 Z: 19 9.807 1.772 0.434 0.393 0.889 0.556 CB 1.146 19 residues pruned to eliminate duplicates Z: 11 12.993 1.554 0.703 0.815 1.000 0.700 CB 1.181 9 residues pruned to eliminate duplicates Z: 12 5.094 1.647 0.537 0.211 0.727 0.364 CB 1.173 12 residues pruned to eliminate duplicates Z: 10 5.319 1.449 0.202 0.543 0.889 0.667 CA 1.098 Z: 22 10.283 1.735 0.488 0.297 0.905 0.524 CB 1.206 22 residues pruned to eliminate duplicates Z: 7 9.629 1.739 0.671 0.537 1.000 0.833 O 1.305 6 residues pruned to eliminate duplicates Z: 33 36.577 2.037 1.011 0.591 0.875 0.656 CA 1.654 33 residues pruned to eliminate duplicates Z: 26 17.425 1.890 0.628 0.471 0.920 0.600 CB 1.267 26 residues pruned to eliminate duplicates Z: 8 2.348 1.547 0.104 0.469 0.714 0.571 CB 0.751 Z: 17 25.656 2.058 0.820 0.898 0.938 0.812 CA 1.307 17 residues pruned to eliminate duplicates Z: 19 28.307 1.938 0.984 0.874 1.000 0.778 CB 1.263 18 residues pruned to eliminate duplicates Z: 17 7.614 1.648 0.593 0.448 0.812 0.500 CB 0.942 16 residues pruned to eliminate duplicates 7 0.934 1.437 0.814 0.250 0.500 0.500 CB 0.390 ? Z: 19 27.977 1.839 1.014 0.860 1.000 0.500 CB 1.309 19 residues pruned to eliminate duplicates Z: 19 16.267 1.943 0.645 0.407 0.944 0.667 CB 1.400 19 residues pruned to eliminate duplicates Z: 79 54.408 2.019 1.076 0.577 0.936 0.692 CB 1.458 79 residues pruned to eliminate duplicates Z: 10 14.004 1.991 0.462 0.851 1.000 0.667 CA 1.187 10 residues pruned to eliminate duplicates Z: 6 3.034 1.293 0.251 0.557 0.800 0.600 CA 0.992 Z: 11 8.821 1.710 0.885 0.333 0.800 0.600 CB 1.298 11 residues pruned to eliminate duplicates Z: 31 24.014 1.840 0.755 0.546 0.933 0.600 CB 1.390 45 residues pruned to eliminate duplicates Z: 6 5.242 1.679 0.939 0.501 0.800 0.400 CB 0.899 13 residues pruned to eliminate duplicates Z: 19 32.767 1.959 0.948 0.886 1.000 0.833 CB 1.460 20 residues pruned to eliminate duplicates Z: 7 2.165 1.374 0.587 0.298 0.500 0.333 CB 1.016 Z: 15 14.544 1.850 0.774 0.445 0.929 0.571 CB 1.349 15 residues pruned to eliminate duplicates Z: 6 3.180 1.434 0.349 0.300 0.800 0.600 CB 1.149 Z: 9 11.116 1.587 1.207 0.592 0.750 0.750 N 1.370 8 residues pruned to eliminate duplicates Z: 14 14.276 2.000 0.563 0.456 0.846 0.615 CA 1.566 14 residues pruned to eliminate duplicates 6 1.817 1.424 -0.077 0.296 0.800 0.800 N 0.971 ? Z: 8 10.414 1.714 0.761 0.706 0.857 0.714 CB 1.262 8 residues pruned to eliminate duplicates Z: 9 11.965 1.714 0.664 0.851 0.875 0.750 CB 1.255 9 residues pruned to eliminate duplicates Z: 18 21.275 1.898 0.738 0.831 0.824 0.647 CB 1.427 18 residues pruned to eliminate duplicates Z: 6 6.318 1.620 0.320 0.581 1.000 0.600 CA 1.223 Z: 10 21.756 2.028 0.980 0.592 1.000 0.667 CA 1.654 10 residues pruned to eliminate duplicates Z: 9 11.469 1.700 1.003 0.762 0.875 0.750 CB 1.079 9 residues pruned to eliminate duplicates Z: 46 35.928 1.986 0.823 0.572 0.933 0.667 CB 1.479 46 residues pruned to eliminate duplicates Z: 6 3.816 1.375 0.209 0.680 1.000 0.600 CA 0.870 Z: 6 5.937 1.531 0.975 0.477 0.800 0.400 CA 1.124 Z: 10 9.160 1.492 0.807 0.735 0.889 0.222 CB 1.032 10 residues pruned to eliminate duplicates Z: 21 11.188 1.822 0.556 0.296 0.950 0.600 CB 1.167 21 residues pruned to eliminate duplicates Z: 65 37.026 1.994 0.822 0.590 0.828 0.625 CB 1.411 65 residues pruned to eliminate duplicates Z: 7 3.351 1.556 0.097 0.502 1.000 0.500 CB 0.800 Z: 9 2.157 1.496 0.154 0.266 0.875 0.375 CB 0.659 Z: 11 7.295 1.748 0.662 0.294 0.800 0.400 CB 1.251 7 residues pruned to eliminate duplicates Z: 17 21.462 1.989 0.898 0.853 0.938 0.750 CB 1.120 17 residues pruned to eliminate duplicates Z: 6 2.780 1.470 0.572 0.320 0.800 0.600 CB 0.820 Z: 7 19.962 1.854 1.194 0.849 1.000 0.833 N 1.486 Z: 12 16.061 1.890 0.735 0.622 0.909 0.818 N 1.448 12 residues pruned to eliminate duplicates Z: 11 6.938 1.862 0.612 0.303 0.700 0.500 CB 1.300 11 residues pruned to eliminate duplicates Z: 20 17.700 1.901 0.938 0.513 0.789 0.579 CA 1.378 20 residues pruned to eliminate duplicates Z: 6 3.050 1.306 0.044 0.645 1.000 1.000 C 0.874 Z: 27 17.784 1.906 0.519 0.487 0.962 0.654 CB 1.269 27 residues pruned to eliminate duplicates Z: 6 5.529 1.588 0.548 0.639 1.000 0.600 CB 0.882 Z: 20 9.265 1.853 0.513 0.322 0.842 0.421 CB 1.096 19 residues pruned to eliminate duplicates Z: 7 6.431 1.496 0.829 0.696 0.833 0.833 O 0.963 Z: 11 21.114 2.001 1.344 0.890 1.000 0.700 CB 1.025 11 residues pruned to eliminate duplicates Z: 21 10.883 1.769 0.667 0.407 0.900 0.550 CB 1.012 21 residues pruned to eliminate duplicates Z: 14 4.415 1.456 0.500 0.225 0.692 0.462 CB 1.117 5 residues pruned to eliminate duplicates Z: 27 17.847 1.759 0.605 0.511 0.923 0.577 CB 1.329 35 residues pruned to eliminate duplicates Z: 14 16.013 1.842 0.956 0.461 0.923 0.692 CB 1.389 14 residues pruned to eliminate duplicates 319 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 31 D: 19 E: 39 F: 10 G: 103 H: 105 CC for partial structure against native data = 39.39 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.572, Connect. = 0.720 for dens.mod. cycle 1 = 0.300, Contrast = 0.657, Connect. = 0.749 for dens.mod. cycle 2 = 0.300, Contrast = 0.777, Connect. = 0.777 for dens.mod. cycle 3 = 0.300, Contrast = 0.786, Connect. = 0.780 for dens.mod. cycle 4 = 0.300, Contrast = 0.795, Connect. = 0.781 for dens.mod. cycle 5 = 0.300, Contrast = 0.797, Connect. = 0.783 for dens.mod. cycle 6 = 0.300, Contrast = 0.798, Connect. = 0.784 for dens.mod. cycle 7 = 0.300, Contrast = 0.796, Connect. = 0.786 for dens.mod. cycle 8 = 0.300, Contrast = 0.796, Connect. = 0.787 for dens.mod. cycle 9 = 0.300, Contrast = 0.793, Connect. = 0.787 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1894 peaks > 0.5 sigma used to seed fragment search Space for about 634 unique residues taking solvent into account 450 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 45.924 2.453 1.025 0.894 0.929 0.571 CB 1.910 B: 17 39.147 2.351 1.274 0.814 0.875 0.688 CA 1.592 16 residues pruned to eliminate duplicates C: 17 37.899 2.340 1.133 0.841 0.938 0.812 CA 1.509 16 residues pruned to eliminate duplicates D: 16 42.744 2.401 1.169 0.876 0.933 0.733 CA 1.651 16 residues pruned to eliminate duplicates E: 18 28.716 2.262 0.483 0.902 1.000 1.000 CA 1.481 F: 16 44.270 2.324 1.115 0.931 1.000 0.733 CA 1.626 G: 82 49.201 2.175 0.806 0.518 0.938 0.617 CB 1.457 H: 16 49.077 2.433 1.232 0.857 0.933 0.733 CA 1.843 17 residues pruned to eliminate duplicates I: 16 34.592 2.360 0.920 0.847 0.867 0.733 CA 1.688 16 residues pruned to eliminate duplicates J: 17 43.448 2.231 1.268 0.881 0.938 0.688 CA 1.658 17 residues pruned to eliminate duplicates K: 18 36.049 2.106 0.891 0.893 1.000 0.765 CA 1.575 L: 13 22.898 2.061 0.653 0.830 0.917 0.833 CA 1.591 M: 17 42.845 2.313 1.282 0.911 0.938 0.750 CA 1.534 17 residues pruned to eliminate duplicates N: 13 23.451 2.175 0.513 0.928 1.000 0.917 CB 1.441 13 residues pruned to eliminate duplicates O: 13 20.323 1.981 0.671 0.829 0.917 0.667 CA 1.455 12 residues pruned to eliminate duplicates P: 14 53.088 2.539 1.169 0.932 1.000 0.846 CA 1.867 15 residues pruned to eliminate duplicates Q: 18 25.770 2.149 0.392 0.919 1.000 0.941 CA 1.473 18 residues pruned to eliminate duplicates R: 16 46.757 2.363 1.213 0.895 1.000 0.800 CA 1.655 16 residues pruned to eliminate duplicates S: 13 27.935 2.079 0.761 0.817 1.000 0.583 CA 1.672 13 residues pruned to eliminate duplicates T: 112 73.269 2.291 0.907 0.517 0.937 0.613 CB 1.671 82 residues pruned to eliminate duplicates U: 17 34.445 2.328 1.115 0.858 0.875 0.750 CA 1.471 17 residues pruned to eliminate duplicates V: 14 23.646 2.075 0.620 0.846 1.000 0.846 CA 1.449 14 residues pruned to eliminate duplicates W: 18 39.637 2.147 0.980 0.901 1.000 0.706 CB 1.614 18 residues pruned to eliminate duplicates X: 17 42.817 2.295 1.413 0.846 0.938 0.625 CA 1.532 17 residues pruned to eliminate duplicates Y: 55 32.781 2.166 0.705 0.483 0.870 0.630 CB 1.411 55 residues pruned to eliminate duplicates Z: 15 48.390 2.454 1.174 0.919 1.000 0.857 CA 1.708 15 residues pruned to eliminate duplicates Z: 20 39.678 2.083 1.269 0.852 1.000 0.579 CA 1.425 20 residues pruned to eliminate duplicates Z: 16 46.476 2.407 1.116 0.896 1.000 0.733 CA 1.687 16 residues pruned to eliminate duplicates Z: 18 33.928 2.283 0.761 0.897 1.000 0.941 CA 1.466 18 residues pruned to eliminate duplicates Z: 15 39.804 2.401 1.062 0.917 0.929 0.714 CA 1.633 15 residues pruned to eliminate duplicates Z: 19 43.031 2.178 1.250 0.892 1.000 0.833 CA 1.487 19 residues pruned to eliminate duplicates Z: 18 39.276 2.164 0.962 0.945 1.000 0.882 CA 1.553 17 residues pruned to eliminate duplicates Z: 85 67.510 2.262 0.907 0.598 0.905 0.631 CB 1.719 35 residues pruned to eliminate duplicates Z: 16 45.634 2.404 1.175 0.899 0.933 0.600 CA 1.725 16 residues pruned to eliminate duplicates Z: 16 47.760 2.403 1.146 0.921 1.000 0.667 CA 1.682 16 residues pruned to eliminate duplicates Z: 15 39.001 2.404 0.771 0.917 1.000 0.786 CA 1.728 15 residues pruned to eliminate duplicates Z: 78 65.350 2.280 0.901 0.592 0.922 0.636 CB 1.707 78 residues pruned to eliminate duplicates Z: 114 57.494 2.167 0.794 0.506 0.885 0.575 CB 1.563 114 residues pruned to eliminate duplicates Z: 18 34.390 2.207 0.718 0.880 1.000 0.647 CA 1.595 18 residues pruned to eliminate duplicates Z: 48 61.410 2.332 1.085 0.565 1.000 0.702 CA 1.730 48 residues pruned to eliminate duplicates Z: 20 35.010 2.088 0.915 0.885 1.000 0.789 CB 1.450 Z: 17 39.613 2.198 1.227 0.886 1.000 0.750 CA 1.460 17 residues pruned to eliminate duplicates Z: 13 30.145 2.079 1.009 0.866 1.000 0.917 CA 1.525 14 residues pruned to eliminate duplicates Z: 17 13.296 1.972 0.594 0.469 0.812 0.562 CB 1.343 17 residues pruned to eliminate duplicates Z: 48 30.378 2.155 0.631 0.471 0.894 0.574 CB 1.454 48 residues pruned to eliminate duplicates Z: 17 42.761 2.284 1.320 0.838 0.938 0.625 CA 1.608 17 residues pruned to eliminate duplicates Z: 27 29.643 2.152 0.802 0.584 0.846 0.654 CB 1.634 16 residues pruned to eliminate duplicates Z: 56 47.987 2.154 0.953 0.512 0.909 0.564 CB 1.672 54 residues pruned to eliminate duplicates Z: 17 44.990 2.267 1.258 0.894 1.000 0.625 CA 1.575 17 residues pruned to eliminate duplicates Z: 15 35.933 2.392 0.894 0.923 0.929 0.857 CA 1.605 15 residues pruned to eliminate duplicates Z: 7 15.547 2.334 0.376 0.853 1.000 0.667 CA 1.461 7 residues pruned to eliminate duplicates Z: 19 32.340 2.099 0.727 0.835 1.000 0.667 CB 1.576 19 residues pruned to eliminate duplicates Z: 13 28.983 2.192 0.575 0.888 1.000 0.833 CB 1.746 13 residues pruned to eliminate duplicates Z: 50 61.582 2.289 1.078 0.561 1.000 0.694 CA 1.742 49 residues pruned to eliminate duplicates Z: 20 32.675 2.086 0.715 0.878 1.000 0.895 CA 1.521 20 residues pruned to eliminate duplicates Z: 18 31.838 2.098 0.702 0.907 1.000 0.824 CA 1.538 18 residues pruned to eliminate duplicates Z: 89 57.424 2.239 0.900 0.540 0.898 0.580 CB 1.542 89 residues pruned to eliminate duplicates Z: 19 39.192 2.245 1.107 0.893 1.000 0.944 CA 1.402 19 residues pruned to eliminate duplicates Z: 18 33.754 2.336 0.718 0.909 1.000 0.824 CA 1.448 18 residues pruned to eliminate duplicates Z: 18 31.635 2.310 0.640 0.912 1.000 1.000 CA 1.434 18 residues pruned to eliminate duplicates Z: 19 36.719 2.165 0.926 0.893 0.944 0.667 CA 1.578 19 residues pruned to eliminate duplicates Z: 17 36.166 2.303 1.073 0.872 0.938 0.625 CA 1.472 17 residues pruned to eliminate duplicates Z: 16 18.762 1.902 0.783 0.582 0.800 0.733 CB 1.651 16 residues pruned to eliminate duplicates Z: 20 39.941 2.108 1.275 0.849 1.000 0.842 CA 1.416 20 residues pruned to eliminate duplicates Z: 15 43.120 2.436 0.887 0.907 1.000 0.643 CA 1.782 15 residues pruned to eliminate duplicates Z: 82 65.998 2.268 0.901 0.576 0.938 0.617 CB 1.684 87 residues pruned to eliminate duplicates Z: 16 44.994 2.392 1.293 0.891 0.867 0.467 CA 1.757 16 residues pruned to eliminate duplicates Z: 18 44.181 2.258 1.327 0.890 0.941 0.706 CB 1.559 18 residues pruned to eliminate duplicates Z: 11 24.148 2.268 0.529 0.894 1.000 1.000 CA 1.580 11 residues pruned to eliminate duplicates Z: 17 36.089 2.179 0.776 0.921 1.000 0.875 CA 1.640 17 residues pruned to eliminate duplicates Z: 13 23.110 2.170 0.678 0.900 1.000 0.833 CB 1.309 13 residues pruned to eliminate duplicates Z: 69 45.480 2.123 0.834 0.518 0.926 0.603 CB 1.501 64 residues pruned to eliminate duplicates Z: 15 51.160 2.413 1.323 0.923 0.929 0.714 CA 1.845 15 residues pruned to eliminate duplicates Z: 51 54.305 2.247 0.916 0.551 0.980 0.620 CB 1.732 51 residues pruned to eliminate duplicates Z: 16 43.008 2.316 1.260 0.889 0.933 0.733 CA 1.637 16 residues pruned to eliminate duplicates Z: 17 28.439 2.193 0.391 0.918 1.000 0.875 CA 1.644 17 residues pruned to eliminate duplicates Z: 17 43.316 2.247 1.133 0.882 0.938 0.750 CA 1.743 17 residues pruned to eliminate duplicates Z: 13 25.121 2.070 0.698 0.854 1.000 0.833 CA 1.524 13 residues pruned to eliminate duplicates Z: 13 25.218 2.179 0.408 0.933 1.000 1.000 CB 1.657 13 residues pruned to eliminate duplicates Z: 50 56.882 2.251 0.969 0.564 0.980 0.510 CA 1.758 50 residues pruned to eliminate duplicates Z: 84 62.439 2.150 0.892 0.570 0.940 0.687 CB 1.676 84 residues pruned to eliminate duplicates Z: 11 14.113 1.978 0.855 0.623 0.900 0.700 CB 1.204 11 residues pruned to eliminate duplicates Z: 20 35.681 2.118 0.956 0.879 0.947 0.842 CB 1.513 20 residues pruned to eliminate duplicates Z: 18 41.490 2.249 1.203 0.856 0.882 0.588 CA 1.698 18 residues pruned to eliminate duplicates Z: 19 39.493 2.184 0.883 0.902 1.000 0.889 CB 1.614 20 residues pruned to eliminate duplicates Z: 69 73.875 2.362 1.020 0.617 0.956 0.706 CA 1.759 70 residues pruned to eliminate duplicates Z: 20 22.529 1.956 0.764 0.535 0.947 0.737 CA 1.528 19 residues pruned to eliminate duplicates Z: 17 34.754 2.356 0.751 0.922 1.000 0.875 CA 1.481 17 residues pruned to eliminate duplicates Z: 49 66.319 2.312 1.234 0.573 0.979 0.771 CA 1.764 50 residues pruned to eliminate duplicates Z: 19 32.769 2.129 0.892 0.884 0.944 0.889 CB 1.467 20 residues pruned to eliminate duplicates Z: 13 30.270 2.156 0.846 0.848 1.000 0.667 CA 1.630 13 residues pruned to eliminate duplicates Z: 50 64.628 2.301 1.128 0.570 1.000 0.714 CA 1.762 50 residues pruned to eliminate duplicates Z: 17 29.248 2.199 0.636 0.684 0.938 0.812 CA 1.832 17 residues pruned to eliminate duplicates Z: 18 46.702 2.335 1.164 0.921 1.000 0.882 CA 1.577 18 residues pruned to eliminate duplicates Z: 17 31.979 2.170 0.663 0.918 1.000 0.875 CA 1.563 17 residues pruned to eliminate duplicates Z: 72 36.394 2.136 0.688 0.425 0.873 0.521 CB 1.483 72 residues pruned to eliminate duplicates Z: 77 66.324 2.256 0.986 0.597 0.908 0.632 CB 1.706 77 residues pruned to eliminate duplicates Z: 18 40.016 2.249 0.929 0.890 1.000 0.824 CB 1.609 18 residues pruned to eliminate duplicates Z: 18 28.464 2.113 0.701 0.872 0.941 0.882 CA 1.488 18 residues pruned to eliminate duplicates Z: 115 75.160 2.284 0.871 0.527 0.939 0.632 CB 1.710 115 residues pruned to eliminate duplicates Z: 13 6.844 1.661 0.401 0.328 0.833 0.500 CB 1.231 6 residues pruned to eliminate duplicates Z: 13 23.944 2.078 0.630 0.874 1.000 0.667 CB 1.485 13 residues pruned to eliminate duplicates Z: 115 74.885 2.279 0.899 0.540 0.939 0.675 CB 1.660 115 residues pruned to eliminate duplicates Z: 73 58.369 2.230 0.830 0.560 0.931 0.681 CB 1.710 73 residues pruned to eliminate duplicates Z: 6 5.688 2.007 -0.324 0.676 1.000 1.000 N 1.593 Z: 18 37.496 2.140 1.050 0.890 0.941 0.588 CA 1.585 18 residues pruned to eliminate duplicates Z: 16 34.980 2.312 0.867 0.847 0.933 0.733 CA 1.664 16 residues pruned to eliminate duplicates Z: 21 12.895 1.919 0.673 0.498 0.800 0.450 CB 1.125 14 residues pruned to eliminate duplicates Z: 49 62.445 2.314 1.200 0.566 0.938 0.708 CA 1.772 49 residues pruned to eliminate duplicates Z: 68 72.656 2.374 1.037 0.611 0.955 0.701 CA 1.729 68 residues pruned to eliminate duplicates Z: 15 46.117 2.401 1.066 0.945 1.000 1.000 CA 1.720 15 residues pruned to eliminate duplicates Z: 7 2.305 1.656 0.807 0.327 0.667 0.333 CB 0.570 Z: 13 28.051 2.179 0.976 0.927 1.000 0.750 CB 1.319 13 residues pruned to eliminate duplicates Z: 117 63.283 2.202 0.763 0.540 0.931 0.647 CB 1.563 117 residues pruned to eliminate duplicates Z: 19 43.511 2.100 1.456 0.883 1.000 0.500 CB 1.437 19 residues pruned to eliminate duplicates Z: 48 53.706 2.263 1.026 0.591 0.957 0.723 CA 1.635 48 residues pruned to eliminate duplicates Z: 15 17.978 2.108 0.765 0.419 1.000 0.643 CB 1.406 15 residues pruned to eliminate duplicates Z: 19 30.206 2.062 0.733 0.862 1.000 0.667 CA 1.463 19 residues pruned to eliminate duplicates Z: 81 64.936 2.269 0.915 0.583 0.900 0.613 CB 1.713 84 residues pruned to eliminate duplicates Z: 6 5.659 1.309 0.494 0.816 1.000 0.800 CA 0.983 6 residues pruned to eliminate duplicates Z: 22 26.068 2.152 0.864 0.411 0.952 0.524 CA 1.634 22 residues pruned to eliminate duplicates Z: 8 7.170 1.553 0.552 0.753 1.000 0.714 CA 0.898 8 residues pruned to eliminate duplicates Z: 59 36.837 2.170 0.759 0.443 0.914 0.655 CB 1.469 59 residues pruned to eliminate duplicates Z: 17 15.888 2.059 0.540 0.394 0.938 0.562 CA 1.494 17 residues pruned to eliminate duplicates Z: 18 33.258 2.128 0.814 0.914 1.000 0.471 CB 1.478 18 residues pruned to eliminate duplicates Z: 52 51.923 2.236 0.987 0.550 0.922 0.627 CB 1.692 52 residues pruned to eliminate duplicates Z: 9 17.379 2.158 1.087 0.661 0.750 0.625 CB 1.567 9 residues pruned to eliminate duplicates Z: 13 24.142 2.140 0.749 0.937 1.000 0.750 CB 1.296 13 residues pruned to eliminate duplicates Z: 11 24.183 2.174 0.809 0.842 0.900 0.700 CA 1.610 11 residues pruned to eliminate duplicates Z: 20 17.301 1.932 0.925 0.605 0.789 0.526 CB 1.223 20 residues pruned to eliminate duplicates Z: 13 24.931 2.181 0.644 0.928 1.000 0.833 CB 1.405 13 residues pruned to eliminate duplicates Z: 83 64.387 2.314 0.959 0.512 0.915 0.585 CB 1.693 83 residues pruned to eliminate duplicates Z: 8 14.041 1.843 1.090 0.644 0.857 0.857 O 1.406 Z: 18 27.848 2.157 0.486 0.878 1.000 0.824 CA 1.528 18 residues pruned to eliminate duplicates Z: 66 41.457 2.106 0.818 0.485 0.908 0.538 CB 1.503 66 residues pruned to eliminate duplicates Z: 19 25.410 1.820 0.796 0.890 1.000 0.889 CB 1.318 Z: 48 25.892 2.071 0.875 0.429 0.787 0.383 CB 1.329 48 residues pruned to eliminate duplicates Z: 10 22.748 2.278 0.623 0.836 1.000 0.778 CA 1.535 10 residues pruned to eliminate duplicates Z: 19 32.869 2.143 0.621 0.866 1.000 0.833 CA 1.633 19 residues pruned to eliminate duplicates Z: 10 8.271 1.684 0.483 0.659 0.778 0.667 CB 1.225 10 residues pruned to eliminate duplicates Z: 50 50.661 2.283 0.830 0.580 0.939 0.633 CA 1.709 50 residues pruned to eliminate duplicates Z: 16 39.042 2.362 0.995 0.881 1.000 0.867 CA 1.549 16 residues pruned to eliminate duplicates Z: 6 5.603 1.768 0.592 0.486 0.800 0.600 CA 1.129 Z: 81 75.733 2.254 1.028 0.607 0.963 0.625 CB 1.739 78 residues pruned to eliminate duplicates Z: 13 14.396 1.961 0.706 0.499 0.833 0.417 CB 1.492 13 residues pruned to eliminate duplicates Z: 13 27.944 2.146 1.092 0.897 1.000 0.500 CB 1.286 13 residues pruned to eliminate duplicates Z: 45 49.335 2.198 0.932 0.575 0.955 0.614 CB 1.707 45 residues pruned to eliminate duplicates Z: 48 30.166 2.097 0.888 0.472 0.872 0.468 CB 1.310 48 residues pruned to eliminate duplicates Z: 47 64.505 2.338 1.230 0.575 0.957 0.696 CA 1.774 47 residues pruned to eliminate duplicates Z: 16 32.824 2.282 0.816 0.913 0.933 0.867 CA 1.551 16 residues pruned to eliminate duplicates Z: 31 29.570 2.124 0.799 0.589 0.900 0.633 CB 1.442 31 residues pruned to eliminate duplicates Z: 51 48.167 2.217 0.874 0.544 0.940 0.660 CB 1.671 51 residues pruned to eliminate duplicates Z: 17 20.909 2.259 0.086 0.945 1.000 0.938 CA 1.474 17 residues pruned to eliminate duplicates Z: 19 41.702 2.185 0.990 0.883 1.000 0.889 CB 1.635 19 residues pruned to eliminate duplicates Z: 13 32.314 2.022 1.040 0.895 1.000 0.750 CA 1.621 13 residues pruned to eliminate duplicates Z: 10 4.133 1.762 0.514 0.309 0.667 0.444 CB 0.957 10 residues pruned to eliminate duplicates Z: 6 6.533 1.407 0.497 0.835 1.000 0.800 CA 1.040 6 residues pruned to eliminate duplicates Z: 47 46.635 2.318 0.745 0.562 0.935 0.717 CA 1.713 47 residues pruned to eliminate duplicates Z: 10 16.441 2.060 1.109 0.739 0.889 0.667 CB 1.146 10 residues pruned to eliminate duplicates Z: 19 38.904 2.140 0.991 0.912 0.944 0.556 CA 1.614 19 residues pruned to eliminate duplicates Z: 17 47.414 2.326 1.457 0.872 1.000 0.625 CA 1.512 17 residues pruned to eliminate duplicates Z: 25 27.758 2.140 0.888 0.432 0.958 0.667 CB 1.570 25 residues pruned to eliminate duplicates Z: 37 35.812 2.127 1.041 0.562 0.917 0.611 CB 1.413 37 residues pruned to eliminate duplicates Z: 47 59.154 2.287 1.167 0.569 0.957 0.717 CB 1.721 47 residues pruned to eliminate duplicates Z: 17 25.827 1.863 0.975 0.902 1.000 0.750 CB 1.252 18 residues pruned to eliminate duplicates Z: 85 67.276 2.245 1.018 0.589 0.917 0.690 CB 1.622 85 residues pruned to eliminate duplicates Z: 56 33.229 2.102 0.760 0.439 0.855 0.655 CB 1.509 56 residues pruned to eliminate duplicates Z: 144 78.154 2.245 0.918 0.540 0.937 0.559 CB 1.557 144 residues pruned to eliminate duplicates Z: 76 72.094 2.320 0.955 0.621 0.933 0.693 CB 1.755 76 residues pruned to eliminate duplicates Z: 19 32.314 2.013 0.950 0.814 0.944 0.778 CB 1.564 19 residues pruned to eliminate duplicates Z: 19 6.014 1.797 0.059 0.335 0.722 0.389 CB 1.235 Z: 16 44.734 2.419 1.218 0.838 1.000 0.467 CA 1.609 16 residues pruned to eliminate duplicates Z: 42 45.472 2.238 0.965 0.593 0.878 0.512 CB 1.682 42 residues pruned to eliminate duplicates Z: 16 54.996 2.472 1.466 0.882 1.000 0.733 CA 1.686 16 residues pruned to eliminate duplicates Z: 6 6.080 1.711 0.390 0.686 1.000 0.800 CA 0.964 6 residues pruned to eliminate duplicates Z: 12 29.464 2.222 0.716 0.885 1.000 0.818 CB 1.682 12 residues pruned to eliminate duplicates Z: 18 32.458 2.323 0.945 0.877 0.941 0.765 CA 1.345 18 residues pruned to eliminate duplicates Z: 16 18.188 1.870 0.529 0.907 0.867 0.800 CB 1.347 16 residues pruned to eliminate duplicates Z: 38 24.046 1.982 0.648 0.481 0.865 0.541 CB 1.427 13 residues pruned to eliminate duplicates Z: 18 36.374 2.182 0.751 0.902 1.000 0.824 CA 1.647 18 residues pruned to eliminate duplicates Z: 52 55.155 2.245 0.959 0.539 0.980 0.706 CA 1.723 52 residues pruned to eliminate duplicates Z: 47 29.747 2.127 0.800 0.465 0.913 0.391 CB 1.299 47 residues pruned to eliminate duplicates Z: 135 78.990 2.267 0.868 0.529 0.933 0.657 CB 1.679 135 residues pruned to eliminate duplicates Z: 12 25.788 2.030 1.118 0.831 0.909 0.727 CA 1.495 12 residues pruned to eliminate duplicates Z: 145 76.472 2.247 0.803 0.560 0.931 0.660 CB 1.595 145 residues pruned to eliminate duplicates Z: 13 5.784 1.675 0.277 0.480 0.750 0.583 CB 1.063 Z: 10 10.466 1.569 0.598 0.803 1.000 0.667 CB 1.068 6 residues pruned to eliminate duplicates Z: 18 17.855 1.779 0.565 0.870 1.000 0.765 CB 1.135 18 residues pruned to eliminate duplicates Z: 11 16.301 2.215 0.010 0.921 1.000 0.900 CB 1.622 11 residues pruned to eliminate duplicates Z: 14 16.401 2.076 0.685 0.601 0.769 0.692 CA 1.536 14 residues pruned to eliminate duplicates Z: 18 35.174 2.260 0.873 0.913 1.000 0.941 CA 1.426 18 residues pruned to eliminate duplicates 7 0.897 1.506 0.225 0.083 0.500 0.167 CB 0.680 ? Z: 19 25.616 1.815 0.960 0.922 1.000 0.889 CB 1.194 19 residues pruned to eliminate duplicates Z: 13 23.386 2.145 0.735 0.899 1.000 0.667 CB 1.297 13 residues pruned to eliminate duplicates Z: 114 69.658 2.236 0.853 0.513 0.929 0.717 CB 1.680 114 residues pruned to eliminate duplicates Z: 8 5.412 1.905 0.111 0.435 0.857 0.571 CB 1.206 7 residues pruned to eliminate duplicates Z: 18 21.838 1.843 0.646 0.912 1.000 0.941 CB 1.236 18 residues pruned to eliminate duplicates Z: 84 63.271 2.238 0.845 0.554 0.952 0.627 CB 1.676 84 residues pruned to eliminate duplicates Z: 37 27.099 1.992 0.672 0.557 0.889 0.583 CB 1.444 37 residues pruned to eliminate duplicates Z: 48 65.203 2.322 1.160 0.608 0.957 0.681 CA 1.788 48 residues pruned to eliminate duplicates Z: 6 3.286 1.673 0.403 0.669 0.600 0.400 CB 0.893 6 residues pruned to eliminate duplicates Z: 10 9.901 1.570 0.500 0.842 1.000 0.889 CB 1.045 10 residues pruned to eliminate duplicates Z: 31 30.162 2.101 0.960 0.622 0.867 0.500 CB 1.375 31 residues pruned to eliminate duplicates Z: 56 33.264 2.129 0.726 0.475 0.909 0.509 CB 1.378 56 residues pruned to eliminate duplicates Z: 17 26.018 1.865 0.884 0.911 1.000 0.938 CB 1.312 17 residues pruned to eliminate duplicates Z: 9 4.053 1.723 0.124 0.226 0.750 0.250 CB 1.359 9 residues pruned to eliminate duplicates Z: 99 64.961 2.247 0.999 0.513 0.908 0.561 CB 1.587 99 residues pruned to eliminate duplicates Z: 9 11.510 1.593 0.856 0.883 1.000 0.875 CB 0.995 9 residues pruned to eliminate duplicates Z: 75 63.865 2.230 0.978 0.573 0.946 0.649 CA 1.658 75 residues pruned to eliminate duplicates Z: 8 6.823 1.670 0.464 0.331 0.857 0.429 CB 1.480 Z: 48 57.419 2.277 1.148 0.563 0.936 0.702 CA 1.720 48 residues pruned to eliminate duplicates Z: 15 14.791 2.056 0.430 0.443 0.929 0.714 CB 1.534 15 residues pruned to eliminate duplicates Z: 19 19.745 1.737 0.933 0.887 1.000 0.778 CB 1.000 19 residues pruned to eliminate duplicates Z: 6 6.091 1.676 0.258 0.670 1.000 0.800 CB 1.105 6 residues pruned to eliminate duplicates Z: 16 14.394 2.059 0.518 0.344 1.000 0.467 CB 1.410 16 residues pruned to eliminate duplicates Z: 78 42.052 2.134 0.768 0.467 0.922 0.675 CB 1.424 78 residues pruned to eliminate duplicates Z: 11 11.729 1.828 0.870 0.493 0.900 0.500 CA 1.214 11 residues pruned to eliminate duplicates Z: 6 11.878 1.929 0.577 0.836 1.000 1.000 CA 1.306 Z: 7 5.022 1.552 0.331 0.421 0.833 0.167 N 1.293 Z: 18 37.195 2.281 1.002 0.906 1.000 0.529 CA 1.406 18 residues pruned to eliminate duplicates Z: 6 2.698 1.833 0.359 0.252 0.800 0.200 CB 0.805 Z: 20 23.248 1.741 0.852 0.873 1.000 0.789 CB 1.205 20 residues pruned to eliminate duplicates Z: 19 21.804 1.737 0.812 0.884 1.000 1.000 CB 1.180 19 residues pruned to eliminate duplicates Z: 46 53.678 2.302 0.962 0.572 0.956 0.689 CA 1.730 46 residues pruned to eliminate duplicates Z: 30 34.197 2.089 0.976 0.598 0.931 0.483 CB 1.504 30 residues pruned to eliminate duplicates Z: 10 5.929 1.579 0.435 0.375 0.778 0.444 CB 1.282 Z: 12 29.824 2.209 0.926 0.882 1.000 0.909 CA 1.529 12 residues pruned to eliminate duplicates Z: 7 6.845 1.961 0.036 0.646 0.833 0.500 CB 1.441 8 residues pruned to eliminate duplicates Z: 6 4.766 1.597 0.670 0.458 0.600 0.600 O 1.390 Z: 62 66.443 2.345 1.055 0.570 0.951 0.639 CA 1.736 62 residues pruned to eliminate duplicates Z: 18 40.762 2.099 1.106 0.887 1.000 0.471 CB 1.612 18 residues pruned to eliminate duplicates Z: 15 11.888 1.948 0.675 0.352 0.786 0.429 CB 1.455 15 residues pruned to eliminate duplicates Z: 18 43.443 2.116 1.112 0.878 1.000 0.529 CA 1.711 18 residues pruned to eliminate duplicates Z: 6 4.136 1.387 0.661 0.505 0.800 0.400 CA 0.998 Z: 38 60.199 2.345 1.186 0.639 0.973 0.568 CB 1.742 38 residues pruned to eliminate duplicates Z: 8 11.753 1.846 0.338 0.633 1.000 0.571 CB 1.589 13 residues pruned to eliminate duplicates Z: 7 6.011 1.551 0.601 0.674 0.833 0.667 CA 1.010 7 residues pruned to eliminate duplicates Z: 93 70.246 2.284 0.855 0.551 0.967 0.685 CA 1.700 93 residues pruned to eliminate duplicates Z: 15 3.974 1.354 0.027 0.424 0.929 0.643 CB 0.890 Z: 19 17.907 1.762 0.752 0.846 1.000 0.556 CB 1.016 19 residues pruned to eliminate duplicates Z: 49 40.621 2.125 0.837 0.553 0.917 0.583 CB 1.556 49 residues pruned to eliminate duplicates Z: 19 34.813 2.129 0.765 0.872 1.000 0.722 CA 1.591 18 residues pruned to eliminate duplicates Z: 8 10.859 1.728 0.544 0.689 1.000 0.714 CB 1.294 Z: 48 62.838 2.328 1.185 0.573 0.957 0.681 CA 1.754 48 residues pruned to eliminate duplicates Z: 34 23.354 2.003 0.755 0.453 0.848 0.636 CB 1.430 34 residues pruned to eliminate duplicates Z: 6 2.180 1.456 -0.062 0.263 0.800 0.400 CB 1.171 6 residues pruned to eliminate duplicates Z: 18 24.709 1.828 1.193 0.917 1.000 0.882 CB 1.055 17 residues pruned to eliminate duplicates Z: 6 2.401 1.571 -0.238 0.663 0.800 0.800 CB 0.964 Z: 6 2.110 1.462 -0.037 0.421 0.800 0.600 CB 0.910 Z: 36 41.612 2.233 0.823 0.607 0.971 0.714 CA 1.607 36 residues pruned to eliminate duplicates Z: 8 8.678 1.900 0.262 0.579 0.857 0.714 CB 1.480 Z: 37 62.267 2.319 1.356 0.624 0.972 0.472 CA 1.738 37 residues pruned to eliminate duplicates Z: 19 26.289 1.817 0.928 0.888 1.000 0.778 CB 1.274 19 residues pruned to eliminate duplicates Z: 19 43.817 2.177 1.217 0.911 1.000 0.944 CB 1.518 19 residues pruned to eliminate duplicates Z: 87 62.924 2.248 0.915 0.576 0.907 0.640 CB 1.615 95 residues pruned to eliminate duplicates Z: 115 76.216 2.284 0.902 0.527 0.965 0.684 CB 1.659 115 residues pruned to eliminate duplicates Z: 30 28.984 2.071 0.633 0.572 0.966 0.655 CB 1.538 30 residues pruned to eliminate duplicates Z: 52 21.850 2.002 0.585 0.328 0.882 0.451 CB 1.320 52 residues pruned to eliminate duplicates Z: 77 62.365 2.216 0.994 0.564 0.908 0.539 CB 1.676 77 residues pruned to eliminate duplicates Z: 61 52.585 2.135 0.929 0.538 0.950 0.683 CB 1.672 71 residues pruned to eliminate duplicates Z: 18 19.182 1.807 0.880 0.895 0.941 0.294 CB 1.043 18 residues pruned to eliminate duplicates Z: 19 18.855 1.762 0.744 0.894 0.944 0.611 CB 1.099 19 residues pruned to eliminate duplicates Z: 8 7.032 1.685 0.351 0.558 0.857 0.714 O 1.288 Z: 40 33.765 2.192 0.736 0.587 0.897 0.590 CB 1.457 41 residues pruned to eliminate duplicates Z: 6 2.317 1.483 -0.149 0.469 0.800 0.600 CB 1.059 Z: 12 7.104 1.681 0.209 0.293 1.000 0.364 N 1.329 8 residues pruned to eliminate duplicates Z: 54 52.939 2.162 1.110 0.524 0.925 0.566 CB 1.683 54 residues pruned to eliminate duplicates Z: 49 54.891 2.299 0.937 0.567 0.958 0.708 CA 1.739 49 residues pruned to eliminate duplicates Z: 10 15.670 2.008 0.558 0.749 0.889 0.778 CA 1.503 10 residues pruned to eliminate duplicates Z: 17 14.374 1.678 0.813 0.611 0.875 0.562 CB 1.215 16 residues pruned to eliminate duplicates Z: 6 2.347 1.118 0.601 0.447 1.000 0.800 CA 0.619 Z: 57 55.175 2.294 0.922 0.561 0.946 0.732 CB 1.666 57 residues pruned to eliminate duplicates Z: 15 23.923 2.200 0.990 0.456 0.929 0.714 CB 1.646 15 residues pruned to eliminate duplicates Z: 38 46.181 2.203 0.926 0.622 0.946 0.595 CA 1.686 38 residues pruned to eliminate duplicates Z: 16 26.591 2.113 0.823 0.771 0.933 0.667 CA 1.502 16 residues pruned to eliminate duplicates Z: 9 6.362 1.545 0.622 0.383 0.875 0.500 CB 1.163 7 residues pruned to eliminate duplicates Z: 57 36.079 2.137 0.789 0.485 0.946 0.589 CB 1.352 57 residues pruned to eliminate duplicates Z: 66 48.212 2.149 0.774 0.566 0.923 0.615 CB 1.594 66 residues pruned to eliminate duplicates Z: 31 40.920 2.225 1.019 0.611 0.900 0.633 CA 1.663 31 residues pruned to eliminate duplicates 6 1.496 1.791 0.016 0.268 0.800 0.400 CB 0.598 ? Z: 7 6.658 1.864 0.215 0.435 1.000 0.333 CB 1.283 Z: 23 26.005 2.010 0.764 0.554 0.909 0.636 CB 1.632 23 residues pruned to eliminate duplicates Z: 32 11.822 1.759 0.538 0.418 0.774 0.452 CB 1.105 32 residues pruned to eliminate duplicates Z: 8 4.124 1.716 0.078 0.348 0.857 0.714 CB 1.159 Z: 35 24.111 2.127 0.599 0.376 0.971 0.559 CB 1.430 35 residues pruned to eliminate duplicates Z: 7 8.385 1.615 1.008 0.792 1.000 0.667 CB 0.817 7 residues pruned to eliminate duplicates Z: 11 8.897 1.730 0.690 0.438 1.000 0.700 CB 1.026 Z: 18 25.126 2.267 0.509 0.897 1.000 0.882 CA 1.275 18 residues pruned to eliminate duplicates Z: 82 68.521 2.223 1.012 0.579 0.938 0.654 CB 1.682 82 residues pruned to eliminate duplicates Z: 18 41.268 2.140 1.096 0.905 1.000 0.765 CA 1.589 18 residues pruned to eliminate duplicates Z: 12 9.937 1.894 0.310 0.395 0.909 0.636 CA 1.485 12 residues pruned to eliminate duplicates Z: 20 19.438 1.801 0.891 0.654 1.000 0.789 CB 1.135 20 residues pruned to eliminate duplicates Z: 10 3.577 1.606 0.306 0.251 0.778 0.333 CB 0.973 Z: 19 35.193 2.166 0.689 0.877 1.000 0.889 CA 1.647 19 residues pruned to eliminate duplicates Z: 10 10.489 1.536 0.709 0.534 1.000 0.667 CB 1.288 10 residues pruned to eliminate duplicates Z: 24 17.331 2.085 0.534 0.375 0.913 0.609 CB 1.415 24 residues pruned to eliminate duplicates Z: 79 64.588 2.231 0.929 0.575 0.936 0.628 CB 1.689 79 residues pruned to eliminate duplicates Z: 6 5.001 1.620 0.239 0.489 1.000 0.800 CB 1.127 Z: 8 5.517 1.582 0.187 0.510 1.000 0.429 CB 1.099 8 residues pruned to eliminate duplicates Z: 14 21.948 2.248 0.711 0.684 0.846 0.615 CA 1.579 14 residues pruned to eliminate duplicates Z: 6 5.891 1.766 0.193 0.738 1.000 0.800 CA 1.011 6 residues pruned to eliminate duplicates Z: 8 6.563 1.580 0.296 0.566 1.000 0.714 CB 1.136 8 residues pruned to eliminate duplicates Z: 55 50.006 2.160 0.981 0.509 0.944 0.556 CB 1.669 55 residues pruned to eliminate duplicates Z: 50 52.906 2.214 0.958 0.575 0.959 0.755 CA 1.690 50 residues pruned to eliminate duplicates Z: 6 4.276 1.708 0.007 0.627 1.000 0.800 CB 0.986 6 residues pruned to eliminate duplicates Z: 11 11.473 1.724 0.469 0.713 0.900 0.600 CB 1.312 11 residues pruned to eliminate duplicates Z: 32 19.835 2.092 0.718 0.341 0.903 0.516 CB 1.305 32 residues pruned to eliminate duplicates Z: 64 48.335 2.148 0.774 0.543 0.937 0.714 CB 1.636 64 residues pruned to eliminate duplicates Z: 12 16.192 1.950 0.684 0.673 0.909 0.727 CA 1.394 12 residues pruned to eliminate duplicates Z: 10 3.737 1.492 -0.066 0.316 1.000 0.556 CB 1.095 Z: 7 2.079 1.129 0.611 0.247 0.833 0.833 N 0.749 Z: 18 23.938 2.127 0.484 0.658 0.941 0.647 CA 1.688 18 residues pruned to eliminate duplicates Z: 25 14.457 2.023 0.628 0.354 0.792 0.458 CB 1.326 25 residues pruned to eliminate duplicates Z: 55 48.874 2.246 0.854 0.523 0.926 0.537 CB 1.686 55 residues pruned to eliminate duplicates Z: 18 31.610 2.054 0.775 0.918 1.000 0.941 CB 1.484 18 residues pruned to eliminate duplicates Z: 7 5.412 1.739 0.254 0.424 0.833 0.500 CB 1.316 7 residues pruned to eliminate duplicates Z: 7 7.743 1.743 0.437 0.696 0.833 0.833 CB 1.267 Z: 97 78.057 2.295 0.963 0.571 0.979 0.729 CA 1.687 97 residues pruned to eliminate duplicates Z: 51 48.606 2.223 0.860 0.558 0.940 0.640 CB 1.671 51 residues pruned to eliminate duplicates Z: 87 44.536 2.153 0.800 0.465 0.872 0.651 CB 1.473 87 residues pruned to eliminate duplicates Z: 13 32.385 2.132 1.256 0.924 1.000 0.750 CB 1.365 13 residues pruned to eliminate duplicates Z: 72 69.203 2.256 0.996 0.624 0.915 0.662 CA 1.772 91 residues pruned to eliminate duplicates Z: 29 26.758 1.962 0.844 0.589 0.893 0.643 CB 1.438 29 residues pruned to eliminate duplicates Z: 20 9.706 1.657 0.551 0.540 0.789 0.474 CB 1.055 19 residues pruned to eliminate duplicates Z: 6 2.385 1.563 0.862 0.439 0.600 0.600 CB 0.651 Z: 46 62.966 2.360 1.120 0.572 0.978 0.711 CA 1.789 46 residues pruned to eliminate duplicates Z: 6 4.318 1.676 0.657 0.398 0.800 0.400 CB 0.968 Z: 8 6.341 1.237 1.060 0.622 1.000 0.429 CA 0.838 Z: 46 31.931 2.145 0.668 0.509 0.933 0.622 CB 1.412 46 residues pruned to eliminate duplicates Z: 48 53.088 2.253 0.900 0.579 0.979 0.617 CA 1.712 48 residues pruned to eliminate duplicates Z: 9 5.742 1.616 0.367 0.394 0.750 0.500 O 1.370 Using tripeptides from previous cycle as seeds Z: 6 6.025 1.484 1.020 0.473 1.000 1.000 CA 0.924 6 residues pruned to eliminate duplicates Z: 6 4.250 1.766 1.140 0.245 0.800 0.200 CA 0.844 6 residues pruned to eliminate duplicates Z: 84 43.815 2.109 0.918 0.474 0.892 0.602 CB 1.368 84 residues pruned to eliminate duplicates Z: 13 15.040 1.993 0.616 0.526 0.917 0.583 CB 1.434 13 residues pruned to eliminate duplicates Z: 39 23.217 1.957 0.737 0.438 0.842 0.526 CB 1.403 39 residues pruned to eliminate duplicates Z: 28 28.609 2.104 0.681 0.510 0.889 0.481 CB 1.734 28 residues pruned to eliminate duplicates Z: 34 30.118 1.975 0.789 0.498 0.939 0.606 CB 1.583 34 residues pruned to eliminate duplicates Z: 28 28.016 2.028 0.634 0.539 0.926 0.630 CB 1.691 28 residues pruned to eliminate duplicates Z: 20 24.537 2.040 0.635 0.595 0.895 0.632 CB 1.723 20 residues pruned to eliminate duplicates Z: 19 25.230 2.092 0.531 0.619 0.944 0.611 CA 1.757 19 residues pruned to eliminate duplicates Z: 18 29.769 2.138 0.740 0.706 0.941 0.765 CA 1.710 18 residues pruned to eliminate duplicates Z: 19 25.243 2.088 0.491 0.622 0.944 0.722 CB 1.802 19 residues pruned to eliminate duplicates Z: 22 23.846 2.068 0.569 0.533 0.905 0.619 CB 1.717 22 residues pruned to eliminate duplicates Z: 14 28.857 2.246 0.449 0.795 1.000 0.846 N 1.899 14 residues pruned to eliminate duplicates Z: 21 25.698 2.084 0.573 0.562 0.950 0.700 CB 1.738 21 residues pruned to eliminate duplicates Z: 21 22.069 1.964 0.557 0.607 0.900 0.700 CA 1.620 21 residues pruned to eliminate duplicates Z: 21 28.908 2.099 0.680 0.532 1.000 0.650 CB 1.776 21 residues pruned to eliminate duplicates Z: 19 26.222 2.077 0.667 0.633 0.944 0.611 CA 1.668 19 residues pruned to eliminate duplicates Z: 23 25.525 1.944 0.810 0.596 0.909 0.455 CB 1.552 23 residues pruned to eliminate duplicates Z: 18 27.161 2.129 0.814 0.641 0.882 0.706 CA 1.694 18 residues pruned to eliminate duplicates Z: 21 25.864 2.088 0.553 0.532 0.950 0.650 CB 1.820 21 residues pruned to eliminate duplicates Z: 11 6.476 1.547 0.661 0.318 0.900 0.500 CB 1.082 11 residues pruned to eliminate duplicates Z: 18 25.471 2.092 0.694 0.617 0.882 0.647 CA 1.768 18 residues pruned to eliminate duplicates Z: 35 22.099 1.882 0.676 0.488 0.853 0.471 CB 1.426 35 residues pruned to eliminate duplicates Z: 34 23.532 1.865 0.591 0.504 0.909 0.576 CB 1.511 34 residues pruned to eliminate duplicates Z: 37 27.382 1.991 0.751 0.506 0.889 0.556 CB 1.463 37 residues pruned to eliminate duplicates Z: 33 22.654 1.945 0.669 0.536 0.812 0.469 CB 1.466 33 residues pruned to eliminate duplicates Z: 7 2.419 1.297 0.368 0.313 0.667 0.500 N 1.026 Z: 19 40.167 2.152 1.132 0.885 1.000 0.833 CB 1.490 19 residues pruned to eliminate duplicates Z: 22 28.208 2.002 1.055 0.696 0.905 0.571 CB 1.383 22 residues pruned to eliminate duplicates Z: 22 28.706 2.132 0.966 0.709 0.905 0.714 CB 1.366 22 residues pruned to eliminate duplicates Z: 21 33.016 2.150 0.860 0.730 1.000 0.750 CB 1.501 21 residues pruned to eliminate duplicates Z: 46 59.819 2.275 1.106 0.692 0.978 0.667 CB 1.597 65 residues pruned to eliminate duplicates Z: 20 39.019 2.253 0.990 0.773 1.000 0.842 CB 1.569 Z: 20 35.462 2.091 0.942 0.858 1.000 0.737 CB 1.475 20 residues pruned to eliminate duplicates Z: 20 34.700 2.121 0.871 0.850 0.947 0.842 CA 1.568 20 residues pruned to eliminate duplicates Z: 19 38.431 2.172 0.924 0.906 1.000 0.778 CB 1.542 19 residues pruned to eliminate duplicates Z: 33 32.716 2.126 1.084 0.684 0.812 0.531 CB 1.357 53 residues pruned to eliminate duplicates Z: 20 39.941 2.267 1.089 0.785 0.947 0.842 CB 1.590 6 residues pruned to eliminate duplicates Z: 19 45.558 2.186 1.210 0.899 1.000 0.889 CB 1.589 19 residues pruned to eliminate duplicates Z: 19 41.600 2.199 0.933 0.907 1.000 0.944 CB 1.640 19 residues pruned to eliminate duplicates Z: 21 33.488 2.170 1.097 0.737 0.900 0.700 CB 1.478 21 residues pruned to eliminate duplicates Z: 20 38.114 2.241 1.057 0.775 0.947 0.842 CB 1.571 20 residues pruned to eliminate duplicates Z: 21 36.412 2.183 0.978 0.742 1.000 0.800 CB 1.517 21 residues pruned to eliminate duplicates Z: 50 48.998 2.151 0.955 0.630 0.959 0.653 CB 1.535 70 residues pruned to eliminate duplicates Z: 55 33.827 2.158 0.779 0.474 0.870 0.611 CB 1.414 55 residues pruned to eliminate duplicates Z: 55 40.990 2.183 0.762 0.516 0.981 0.611 CB 1.454 63 residues pruned to eliminate duplicates Z: 6 7.880 1.684 0.958 0.345 1.000 0.400 CB 1.265 6 residues pruned to eliminate duplicates Z: 39 34.316 2.143 0.692 0.595 0.921 0.737 CB 1.522 39 residues pruned to eliminate duplicates Z: 76 39.964 2.141 0.722 0.474 0.907 0.560 CB 1.417 76 residues pruned to eliminate duplicates Z: 84 42.283 2.161 0.719 0.455 0.880 0.590 CB 1.488 84 residues pruned to eliminate duplicates Z: 56 38.356 2.142 0.911 0.490 0.927 0.618 CB 1.376 56 residues pruned to eliminate duplicates Z: 143 81.357 2.278 0.861 0.535 0.944 0.683 CB 1.649 143 residues pruned to eliminate duplicates Z: 27 29.309 2.191 0.525 0.668 0.923 0.654 CB 1.595 27 residues pruned to eliminate duplicates Z: 30 28.846 2.156 0.683 0.626 0.897 0.655 CB 1.463 30 residues pruned to eliminate duplicates Z: 56 32.301 2.149 0.646 0.503 0.891 0.618 CB 1.377 56 residues pruned to eliminate duplicates Z: 56 34.766 2.140 0.775 0.497 0.891 0.636 CB 1.390 56 residues pruned to eliminate duplicates Z: 14 25.402 2.077 0.644 0.734 1.000 0.692 CA 1.673 14 residues pruned to eliminate duplicates Z: 27 27.106 2.156 0.664 0.654 0.923 0.731 CB 1.391 27 residues pruned to eliminate duplicates Z: 20 26.051 2.195 0.761 0.630 0.895 0.526 CB 1.530 20 residues pruned to eliminate duplicates Z: 39 32.613 2.127 0.771 0.561 0.895 0.684 CB 1.479 38 residues pruned to eliminate duplicates Z: 13 21.530 2.142 0.414 0.917 1.000 0.833 CB 1.448 13 residues pruned to eliminate duplicates Z: 146 79.880 2.261 0.877 0.535 0.917 0.607 CB 1.647 146 residues pruned to eliminate duplicates Z: 31 32.415 2.175 0.793 0.610 0.900 0.633 CB 1.520 31 residues pruned to eliminate duplicates Z: 57 37.411 2.136 0.883 0.509 0.911 0.589 CB 1.352 57 residues pruned to eliminate duplicates Z: 49 32.940 2.150 0.806 0.450 0.896 0.500 CB 1.439 49 residues pruned to eliminate duplicates Z: 145 79.360 2.262 0.891 0.530 0.917 0.653 CB 1.638 145 residues pruned to eliminate duplicates Z: 72 42.374 2.156 0.842 0.462 0.901 0.493 CB 1.460 72 residues pruned to eliminate duplicates Z: 57 26.615 2.075 0.728 0.410 0.875 0.482 CB 1.245 57 residues pruned to eliminate duplicates Z: 30 29.589 2.168 0.935 0.581 0.966 0.414 CB 1.255 30 residues pruned to eliminate duplicates Z: 17 18.930 1.867 0.946 0.656 0.875 0.562 CB 1.288 17 residues pruned to eliminate duplicates Z: 144 80.287 2.265 0.918 0.531 0.930 0.608 CB 1.611 144 residues pruned to eliminate duplicates Z: 75 42.670 2.142 0.837 0.488 0.932 0.568 CB 1.369 75 residues pruned to eliminate duplicates Z: 51 25.832 2.076 0.767 0.345 0.840 0.600 CB 1.402 51 residues pruned to eliminate duplicates Z: 40 33.354 2.140 0.907 0.560 0.872 0.538 CB 1.416 40 residues pruned to eliminate duplicates Z: 144 81.818 2.268 0.865 0.558 0.937 0.622 CB 1.633 144 residues pruned to eliminate duplicates Z: 29 35.854 2.207 1.077 0.600 0.893 0.607 CB 1.505 29 residues pruned to eliminate duplicates Z: 27 19.821 2.041 0.843 0.357 0.923 0.538 CB 1.306 27 residues pruned to eliminate duplicates Z: 119 70.912 2.255 0.883 0.516 0.915 0.678 CB 1.654 119 residues pruned to eliminate duplicates Z: 134 85.759 2.286 0.998 0.532 0.940 0.669 CB 1.679 134 residues pruned to eliminate duplicates Z: 121 69.380 2.246 0.893 0.492 0.900 0.625 CB 1.669 129 residues pruned to eliminate duplicates Z: 13 4.474 1.785 0.253 0.330 0.750 0.500 CB 0.928 6 residues pruned to eliminate duplicates Z: 7 5.727 1.738 0.293 0.555 0.833 0.833 CB 1.184 7 residues pruned to eliminate duplicates Z: 6 8.577 1.891 0.780 0.470 1.000 0.800 CA 1.175 6 residues pruned to eliminate duplicates Z: 82 62.237 2.254 0.833 0.566 0.926 0.654 CB 1.696 82 residues pruned to eliminate duplicates Z: 83 61.003 2.238 0.894 0.553 0.890 0.622 CB 1.696 83 residues pruned to eliminate duplicates Z: 82 66.392 2.205 0.909 0.587 0.951 0.704 CB 1.696 82 residues pruned to eliminate duplicates Z: 78 68.635 2.298 0.979 0.596 0.909 0.636 CB 1.727 78 residues pruned to eliminate duplicates Z: 73 63.174 2.238 0.993 0.580 0.917 0.611 CB 1.686 73 residues pruned to eliminate duplicates Z: 99 65.935 2.190 0.939 0.573 0.918 0.622 CB 1.592 99 residues pruned to eliminate duplicates Z: 76 74.438 2.327 1.005 0.626 0.933 0.707 CB 1.752 76 residues pruned to eliminate duplicates Z: 81 61.571 2.276 0.855 0.570 0.900 0.663 CB 1.693 81 residues pruned to eliminate duplicates Z: 75 77.369 2.322 1.030 0.610 0.973 0.689 CB 1.766 83 residues pruned to eliminate duplicates Z: 16 44.479 2.392 1.283 0.872 0.933 0.733 CA 1.643 16 residues pruned to eliminate duplicates Z: 28 50.945 2.380 1.195 0.729 0.852 0.704 CB 1.792 28 residues pruned to eliminate duplicates Z: 78 68.320 2.300 0.919 0.586 0.922 0.662 CA 1.761 78 residues pruned to eliminate duplicates Z: 77 68.543 2.303 0.914 0.616 0.908 0.658 CB 1.762 77 residues pruned to eliminate duplicates Z: 64 71.728 2.316 1.125 0.638 0.905 0.667 CB 1.783 64 residues pruned to eliminate duplicates Z: 69 66.346 2.301 0.961 0.607 0.941 0.706 CB 1.712 69 residues pruned to eliminate duplicates Z: 78 73.588 2.294 1.014 0.595 0.935 0.636 CB 1.774 78 residues pruned to eliminate duplicates Z: 77 74.837 2.307 0.986 0.615 0.961 0.671 CB 1.748 77 residues pruned to eliminate duplicates Z: 77 71.322 2.291 0.928 0.599 0.961 0.632 CB 1.754 77 residues pruned to eliminate duplicates Z: 82 64.561 2.244 0.925 0.565 0.926 0.667 CB 1.683 82 residues pruned to eliminate duplicates Z: 79 69.817 2.259 1.014 0.599 0.923 0.603 CB 1.713 79 residues pruned to eliminate duplicates Z: 52 48.865 2.244 0.883 0.542 0.922 0.647 CB 1.686 52 residues pruned to eliminate duplicates Z: 50 50.624 2.276 0.816 0.551 0.959 0.592 CB 1.736 50 residues pruned to eliminate duplicates Z: 77 69.738 2.307 0.928 0.616 0.934 0.658 CB 1.726 77 residues pruned to eliminate duplicates Z: 53 47.011 2.233 0.754 0.527 0.962 0.635 CB 1.686 53 residues pruned to eliminate duplicates Z: 50 54.699 2.270 0.884 0.554 1.000 0.673 CB 1.733 50 residues pruned to eliminate duplicates Z: 82 68.023 2.268 0.970 0.584 0.914 0.630 CB 1.707 82 residues pruned to eliminate duplicates Z: 68 50.400 2.168 0.802 0.535 0.955 0.537 CB 1.595 68 residues pruned to eliminate duplicates Z: 77 76.461 2.296 1.100 0.620 0.947 0.605 CB 1.714 77 residues pruned to eliminate duplicates Z: 82 70.109 2.246 0.919 0.619 0.938 0.753 CB 1.722 82 residues pruned to eliminate duplicates Z: 71 54.973 2.256 0.808 0.529 0.914 0.571 CA 1.713 71 residues pruned to eliminate duplicates Z: 69 48.988 2.156 0.862 0.518 0.926 0.544 CB 1.569 69 residues pruned to eliminate duplicates Z: 72 46.955 2.157 0.761 0.514 0.915 0.592 CB 1.580 72 residues pruned to eliminate duplicates Z: 51 53.048 2.247 0.859 0.548 0.980 0.680 CB 1.749 51 residues pruned to eliminate duplicates Z: 76 77.374 2.310 1.005 0.639 0.973 0.680 CB 1.740 76 residues pruned to eliminate duplicates Z: 50 56.974 2.282 0.885 0.586 1.000 0.714 CB 1.742 50 residues pruned to eliminate duplicates Z: 75 65.743 2.266 0.952 0.572 0.905 0.595 CB 1.780 75 residues pruned to eliminate duplicates Z: 87 67.690 2.239 1.019 0.579 0.907 0.605 CB 1.649 87 residues pruned to eliminate duplicates Z: 83 70.802 2.238 0.973 0.588 0.939 0.598 CB 1.733 83 residues pruned to eliminate duplicates Z: 78 74.970 2.296 0.999 0.621 0.948 0.701 CB 1.751 77 residues pruned to eliminate duplicates Z: 17 39.766 2.243 0.898 0.916 1.000 0.625 CB 1.649 17 residues pruned to eliminate duplicates Z: 51 54.501 2.259 0.910 0.563 0.980 0.560 CB 1.715 51 residues pruned to eliminate duplicates Z: 86 70.082 2.234 0.998 0.589 0.929 0.659 CB 1.683 86 residues pruned to eliminate duplicates Z: 54 50.622 2.183 1.005 0.513 0.925 0.585 CB 1.697 54 residues pruned to eliminate duplicates Z: 72 72.649 2.277 1.042 0.577 0.972 0.648 CB 1.773 72 residues pruned to eliminate duplicates Z: 53 52.575 2.226 0.984 0.540 0.942 0.538 CB 1.685 53 residues pruned to eliminate duplicates Z: 53 54.617 2.233 1.003 0.550 0.942 0.596 CB 1.711 53 residues pruned to eliminate duplicates Z: 94 68.184 2.188 0.941 0.595 0.925 0.645 CB 1.643 94 residues pruned to eliminate duplicates Z: 73 42.196 2.042 0.813 0.517 0.903 0.611 CB 1.463 73 residues pruned to eliminate duplicates Z: 51 58.581 2.256 0.993 0.557 1.000 0.740 CB 1.744 51 residues pruned to eliminate duplicates Z: 77 79.842 2.298 1.130 0.635 0.961 0.566 CB 1.717 76 residues pruned to eliminate duplicates Z: 20 37.844 2.167 0.980 0.839 0.947 0.526 CA 1.595 20 residues pruned to eliminate duplicates Z: 70 51.491 2.133 0.865 0.531 0.942 0.522 CB 1.604 70 residues pruned to eliminate duplicates Z: 51 52.331 2.273 0.856 0.577 0.960 0.700 CB 1.696 51 residues pruned to eliminate duplicates Z: 59 52.948 2.216 0.900 0.567 0.931 0.621 CB 1.663 59 residues pruned to eliminate duplicates Z: 81 61.021 2.241 0.921 0.583 0.900 0.588 CB 1.627 81 residues pruned to eliminate duplicates Z: 78 73.947 2.284 1.032 0.610 0.935 0.584 CB 1.749 78 residues pruned to eliminate duplicates Z: 52 53.602 2.235 0.951 0.566 0.922 0.706 CB 1.752 52 residues pruned to eliminate duplicates Z: 53 53.077 2.239 0.875 0.554 0.962 0.596 CB 1.730 53 residues pruned to eliminate duplicates Z: 83 68.324 2.218 0.980 0.586 0.915 0.646 CB 1.730 83 residues pruned to eliminate duplicates Z: 20 21.241 2.127 0.622 0.405 1.000 0.789 CB 1.562 20 residues pruned to eliminate duplicates Z: 56 47.213 2.204 0.902 0.508 0.927 0.564 CB 1.625 56 residues pruned to eliminate duplicates Z: 83 66.974 2.243 0.952 0.568 0.915 0.646 CB 1.729 83 residues pruned to eliminate duplicates Z: 93 71.342 2.241 0.976 0.587 0.946 0.576 CB 1.635 93 residues pruned to eliminate duplicates Z: 53 51.486 2.237 0.919 0.545 0.942 0.673 CB 1.689 53 residues pruned to eliminate duplicates Z: 50 42.573 2.213 0.896 0.536 0.898 0.449 CB 1.559 50 residues pruned to eliminate duplicates Z: 68 52.362 2.179 0.811 0.561 0.940 0.642 CB 1.624 68 residues pruned to eliminate duplicates Z: 49 48.132 2.237 0.905 0.518 0.938 0.500 CB 1.709 49 residues pruned to eliminate duplicates Z: 60 54.731 2.224 0.973 0.578 0.949 0.712 CB 1.587 60 residues pruned to eliminate duplicates Z: 101 63.813 2.148 0.945 0.575 0.930 0.640 CB 1.528 101 residues pruned to eliminate duplicates Z: 94 65.431 2.202 0.938 0.579 0.925 0.613 CB 1.593 94 residues pruned to eliminate duplicates Z: 69 48.994 2.161 0.842 0.548 0.926 0.588 CB 1.537 69 residues pruned to eliminate duplicates Z: 21 13.071 1.866 0.731 0.502 0.750 0.500 CB 1.204 21 residues pruned to eliminate duplicates Z: 10 13.651 2.008 0.913 0.690 0.889 0.667 CB 1.120 10 residues pruned to eliminate duplicates Z: 19 18.157 1.974 0.710 0.612 0.889 0.500 CB 1.283 19 residues pruned to eliminate duplicates Z: 19 14.880 1.959 0.708 0.548 0.833 0.556 CB 1.200 19 residues pruned to eliminate duplicates Z: 27 14.457 1.869 0.625 0.559 0.808 0.577 CB 1.091 40 residues pruned to eliminate duplicates Z: 18 17.910 1.960 0.778 0.593 0.941 0.588 CB 1.212 18 residues pruned to eliminate duplicates Z: 20 16.297 1.908 0.768 0.484 0.842 0.474 CB 1.338 20 residues pruned to eliminate duplicates Z: 21 16.658 1.872 0.864 0.538 0.850 0.450 CB 1.210 21 residues pruned to eliminate duplicates Z: 21 17.941 1.869 0.840 0.589 0.850 0.600 CB 1.261 21 residues pruned to eliminate duplicates Z: 25 10.237 1.747 0.408 0.462 0.833 0.500 CB 1.061 25 residues pruned to eliminate duplicates Z: 23 15.097 1.886 0.678 0.534 0.864 0.455 CB 1.139 23 residues pruned to eliminate duplicates Z: 10 10.129 1.686 0.861 0.613 0.778 0.444 N 1.242 10 residues pruned to eliminate duplicates Z: 12 10.126 1.618 0.762 0.658 0.818 0.545 CB 1.130 12 residues pruned to eliminate duplicates Z: 17 17.014 1.938 0.766 0.586 0.938 0.562 CB 1.221 17 residues pruned to eliminate duplicates Z: 21 19.912 1.881 0.883 0.647 0.900 0.450 CB 1.218 21 residues pruned to eliminate duplicates Z: 12 12.254 1.615 0.781 0.621 0.909 0.364 CB 1.261 12 residues pruned to eliminate duplicates Z: 145 84.256 2.267 0.998 0.543 0.910 0.646 CB 1.634 145 residues pruned to eliminate duplicates Z: 47 37.014 2.097 1.007 0.549 0.891 0.565 CB 1.387 47 residues pruned to eliminate duplicates Z: 143 75.338 2.250 0.888 0.513 0.894 0.606 CB 1.643 143 residues pruned to eliminate duplicates Z: 97 56.212 2.202 0.859 0.440 0.917 0.594 CB 1.626 97 residues pruned to eliminate duplicates Z: 17 12.304 2.065 0.590 0.209 0.875 0.438 CB 1.511 17 residues pruned to eliminate duplicates Z: 46 28.944 2.170 0.877 0.436 0.800 0.556 CB 1.415 46 residues pruned to eliminate duplicates Z: 26 11.004 1.876 0.587 0.250 0.760 0.320 CB 1.297 26 residues pruned to eliminate duplicates Z: 35 21.688 2.054 0.659 0.335 0.882 0.500 CB 1.482 35 residues pruned to eliminate duplicates Z: 34 27.331 2.136 0.761 0.399 0.939 0.576 CB 1.498 34 residues pruned to eliminate duplicates Z: 101 72.946 2.298 0.955 0.524 0.920 0.680 CB 1.723 101 residues pruned to eliminate duplicates Z: 93 57.943 2.265 0.761 0.486 0.902 0.598 CB 1.702 93 residues pruned to eliminate duplicates Z: 32 23.323 2.060 0.712 0.354 0.935 0.613 CB 1.487 32 residues pruned to eliminate duplicates Z: 64 38.379 2.170 0.852 0.444 0.889 0.556 CB 1.434 64 residues pruned to eliminate duplicates Z: 49 33.615 2.146 0.662 0.500 0.917 0.562 CB 1.484 49 residues pruned to eliminate duplicates Z: 53 50.794 2.292 0.909 0.508 0.942 0.558 CB 1.695 53 residues pruned to eliminate duplicates Z: 112 68.748 2.264 0.847 0.503 0.910 0.703 CB 1.710 112 residues pruned to eliminate duplicates Z: 105 82.157 2.305 0.986 0.552 0.971 0.635 CA 1.722 105 residues pruned to eliminate duplicates Z: 32 25.372 2.156 0.612 0.376 0.968 0.710 CB 1.547 32 residues pruned to eliminate duplicates Z: 144 88.110 2.283 0.983 0.546 0.944 0.713 CB 1.648 144 residues pruned to eliminate duplicates Z: 101 80.500 2.320 1.007 0.539 0.960 0.650 CB 1.733 101 residues pruned to eliminate duplicates Z: 106 70.701 2.281 0.858 0.510 0.943 0.676 CB 1.710 106 residues pruned to eliminate duplicates Z: 36 22.515 2.065 0.637 0.332 0.857 0.543 CB 1.579 36 residues pruned to eliminate duplicates Z: 106 74.990 2.278 0.953 0.513 0.933 0.590 CA 1.740 106 residues pruned to eliminate duplicates Z: 101 73.768 2.325 0.901 0.523 0.930 0.720 CA 1.754 101 residues pruned to eliminate duplicates Z: 102 80.157 2.314 0.961 0.550 0.960 0.614 CB 1.743 102 residues pruned to eliminate duplicates Z: 100 66.106 2.279 0.904 0.491 0.889 0.596 CB 1.738 100 residues pruned to eliminate duplicates Z: 146 78.763 2.251 0.867 0.541 0.931 0.628 CB 1.606 146 residues pruned to eliminate duplicates Z: 145 85.211 2.269 0.934 0.550 0.938 0.660 CB 1.643 145 residues pruned to eliminate duplicates Z: 140 79.599 2.255 0.908 0.540 0.921 0.655 CB 1.639 140 residues pruned to eliminate duplicates Z: 112 66.026 2.226 0.900 0.500 0.892 0.649 CB 1.662 112 residues pruned to eliminate duplicates Z: 103 82.030 2.321 0.977 0.564 0.961 0.686 CB 1.732 103 residues pruned to eliminate duplicates Z: 105 78.796 2.308 0.984 0.554 0.942 0.683 CB 1.698 105 residues pruned to eliminate duplicates Z: 103 75.697 2.305 0.913 0.542 0.951 0.598 CB 1.715 103 residues pruned to eliminate duplicates Z: 109 73.438 2.289 0.906 0.513 0.944 0.648 CB 1.692 109 residues pruned to eliminate duplicates Z: 104 79.421 2.315 0.937 0.548 0.971 0.718 CA 1.716 104 residues pruned to eliminate duplicates Z: 106 77.927 2.324 0.919 0.542 0.943 0.695 CA 1.736 106 residues pruned to eliminate duplicates Z: 104 69.841 2.303 0.840 0.521 0.932 0.641 CA 1.707 104 residues pruned to eliminate duplicates Z: 109 69.973 2.279 0.889 0.508 0.926 0.657 CB 1.676 109 residues pruned to eliminate duplicates Z: 119 72.311 2.242 0.903 0.510 0.932 0.653 CB 1.657 119 residues pruned to eliminate duplicates Z: 144 80.089 2.268 0.920 0.543 0.923 0.615 CB 1.598 144 residues pruned to eliminate duplicates Z: 101 73.831 2.315 0.968 0.529 0.920 0.620 CA 1.712 101 residues pruned to eliminate duplicates Z: 103 76.741 2.297 0.964 0.539 0.941 0.686 CA 1.723 103 residues pruned to eliminate duplicates Z: 139 75.662 2.244 0.923 0.510 0.913 0.609 CB 1.618 139 residues pruned to eliminate duplicates Z: 104 83.887 2.326 1.010 0.563 0.961 0.699 CB 1.730 104 residues pruned to eliminate duplicates Z: 105 75.287 2.310 0.852 0.556 0.942 0.712 CB 1.735 105 residues pruned to eliminate duplicates Z: 121 71.158 2.213 0.916 0.507 0.925 0.642 CB 1.646 121 residues pruned to eliminate duplicates Z: 103 79.591 2.333 0.942 0.545 0.961 0.647 CB 1.733 103 residues pruned to eliminate duplicates Z: 145 82.974 2.261 0.893 0.540 0.944 0.688 CB 1.644 145 residues pruned to eliminate duplicates Z: 103 75.909 2.298 0.951 0.550 0.941 0.686 CA 1.697 103 residues pruned to eliminate duplicates Z: 117 74.670 2.248 0.925 0.518 0.948 0.698 CB 1.660 117 residues pruned to eliminate duplicates Z: 104 83.775 2.314 1.019 0.562 0.971 0.670 CB 1.714 104 residues pruned to eliminate duplicates Z: 100 82.731 2.332 1.065 0.543 0.949 0.646 CA 1.743 100 residues pruned to eliminate duplicates Z: 144 85.091 2.279 0.968 0.547 0.930 0.664 CB 1.630 144 residues pruned to eliminate duplicates Z: 84 68.380 2.309 0.912 0.538 0.940 0.639 CB 1.744 84 residues pruned to eliminate duplicates Z: 103 75.144 2.303 0.880 0.542 0.951 0.706 CB 1.735 103 residues pruned to eliminate duplicates Z: 115 78.670 2.293 0.952 0.537 0.939 0.675 CB 1.691 115 residues pruned to eliminate duplicates Z: 97 77.769 2.328 0.917 0.565 0.969 0.677 CA 1.724 97 residues pruned to eliminate duplicates Z: 144 82.554 2.268 0.979 0.540 0.930 0.615 CB 1.590 144 residues pruned to eliminate duplicates Z: 49 58.197 2.346 0.999 0.555 0.979 0.708 CA 1.733 49 residues pruned to eliminate duplicates Z: 48 55.205 2.336 0.980 0.557 0.957 0.723 CA 1.720 48 residues pruned to eliminate duplicates Z: 50 51.882 2.281 0.871 0.553 0.980 0.714 CA 1.684 50 residues pruned to eliminate duplicates Z: 49 56.897 2.309 0.982 0.576 0.958 0.688 CA 1.741 49 residues pruned to eliminate duplicates Z: 49 55.504 2.305 0.962 0.571 0.958 0.729 CA 1.725 49 residues pruned to eliminate duplicates Z: 137 84.279 2.255 1.051 0.525 0.926 0.632 CB 1.646 137 residues pruned to eliminate duplicates Z: 48 55.847 2.330 0.920 0.565 1.000 0.745 CA 1.710 48 residues pruned to eliminate duplicates Z: 48 61.696 2.333 1.047 0.587 1.000 0.723 CA 1.734 48 residues pruned to eliminate duplicates Z: 51 50.398 2.255 0.943 0.540 0.940 0.680 CA 1.664 51 residues pruned to eliminate duplicates Z: 54 52.224 2.242 0.887 0.543 0.962 0.736 CB 1.689 54 residues pruned to eliminate duplicates Z: 49 60.057 2.331 1.036 0.574 0.979 0.688 CA 1.737 49 residues pruned to eliminate duplicates Z: 48 59.371 2.353 0.983 0.577 1.000 0.723 CA 1.723 48 residues pruned to eliminate duplicates Z: 50 56.635 2.300 0.940 0.561 1.000 0.694 CA 1.710 50 residues pruned to eliminate duplicates Z: 48 61.290 2.327 1.110 0.587 1.000 0.702 CA 1.676 48 residues pruned to eliminate duplicates Z: 48 54.815 2.310 0.996 0.574 0.979 0.681 CA 1.650 48 residues pruned to eliminate duplicates Z: 104 78.779 2.324 0.957 0.548 0.961 0.699 CA 1.694 104 residues pruned to eliminate duplicates Z: 48 53.061 2.322 0.928 0.579 0.957 0.702 CA 1.672 48 residues pruned to eliminate duplicates Z: 36 43.742 2.281 0.877 0.624 0.971 0.800 CA 1.583 36 residues pruned to eliminate duplicates Z: 49 60.482 2.309 1.062 0.582 1.000 0.792 CA 1.696 49 residues pruned to eliminate duplicates Z: 104 76.276 2.308 0.969 0.560 0.913 0.680 CB 1.709 104 residues pruned to eliminate duplicates Z: 48 60.115 2.334 1.070 0.584 1.000 0.787 CA 1.675 48 residues pruned to eliminate duplicates Z: 49 59.382 2.341 1.054 0.559 0.979 0.729 CA 1.720 49 residues pruned to eliminate duplicates Z: 49 57.423 2.333 0.932 0.568 1.000 0.688 CA 1.723 49 residues pruned to eliminate duplicates Z: 37 43.844 2.294 0.956 0.577 0.944 0.722 CA 1.601 37 residues pruned to eliminate duplicates Z: 50 56.442 2.318 0.958 0.553 0.980 0.776 CA 1.723 50 residues pruned to eliminate duplicates Z: 48 58.299 2.316 1.099 0.566 0.936 0.766 CA 1.753 48 residues pruned to eliminate duplicates Z: 50 62.702 2.309 1.099 0.561 1.000 0.694 CA 1.741 50 residues pruned to eliminate duplicates Z: 145 87.266 2.258 0.999 0.548 0.944 0.681 CB 1.628 145 residues pruned to eliminate duplicates Z: 48 63.836 2.337 1.148 0.568 0.979 0.723 CA 1.774 48 residues pruned to eliminate duplicates Z: 145 90.066 2.289 1.027 0.544 0.944 0.688 CB 1.640 145 residues pruned to eliminate duplicates Z: 77 64.658 2.227 1.004 0.546 0.934 0.684 CB 1.700 77 residues pruned to eliminate duplicates Z: 48 63.257 2.339 1.158 0.575 0.979 0.745 CA 1.737 48 residues pruned to eliminate duplicates Z: 103 78.826 2.294 1.014 0.551 0.951 0.618 CB 1.690 103 residues pruned to eliminate duplicates Z: 35 56.039 2.346 1.158 0.633 1.000 0.735 CA 1.675 35 residues pruned to eliminate duplicates Z: 146 82.935 2.252 0.971 0.531 0.938 0.641 CB 1.605 146 residues pruned to eliminate duplicates Z: 145 86.052 2.255 1.067 0.541 0.924 0.632 CB 1.600 145 residues pruned to eliminate duplicates Z: 48 63.699 2.346 1.188 0.589 0.957 0.702 CA 1.736 48 residues pruned to eliminate duplicates Z: 105 80.014 2.314 0.979 0.545 0.962 0.731 CB 1.705 105 residues pruned to eliminate duplicates Z: 133 79.916 2.254 0.995 0.517 0.939 0.667 CB 1.620 133 residues pruned to eliminate duplicates Z: 49 61.655 2.337 1.111 0.556 0.979 0.688 CA 1.745 49 residues pruned to eliminate duplicates Z: 48 64.391 2.354 1.154 0.564 0.979 0.660 CB 1.778 48 residues pruned to eliminate duplicates Z: 48 65.059 2.350 1.185 0.573 0.979 0.681 CA 1.760 48 residues pruned to eliminate duplicates Z: 101 80.816 2.308 1.037 0.554 0.960 0.670 CB 1.700 101 residues pruned to eliminate duplicates Z: 49 52.235 2.290 1.030 0.534 0.958 0.688 CA 1.638 49 residues pruned to eliminate duplicates 312 residues left after pruning, divided into chains as follows: A: 20 B: 9 C: 184 D: 99 CC for partial structure against native data = 39.59 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.601, Connect. = 0.723 for dens.mod. cycle 1 = 0.300, Contrast = 0.680, Connect. = 0.751 for dens.mod. cycle 2 = 0.300, Contrast = 0.793, Connect. = 0.779 for dens.mod. cycle 3 = 0.300, Contrast = 0.800, Connect. = 0.781 for dens.mod. cycle 4 = 0.300, Contrast = 0.806, Connect. = 0.783 for dens.mod. cycle 5 = 0.300, Contrast = 0.805, Connect. = 0.784 for dens.mod. cycle 6 = 0.300, Contrast = 0.806, Connect. = 0.786 for dens.mod. cycle 7 = 0.300, Contrast = 0.803, Connect. = 0.787 for dens.mod. cycle 8 = 0.300, Contrast = 0.802, Connect. = 0.788 for dens.mod. cycle 9 = 0.300, Contrast = 0.799, Connect. = 0.788 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1901 peaks > 0.5 sigma used to seed fragment search Space for about 634 unique residues taking solvent into account 436 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 34.773 2.203 0.782 0.900 0.941 0.765 CA 1.631 B: 16 41.916 2.401 1.020 0.893 1.000 0.933 CA 1.602 C: 17 40.485 2.294 1.057 0.893 1.000 0.875 CA 1.540 18 residues pruned to eliminate duplicates D: 19 38.701 2.295 0.919 0.900 1.000 0.944 CA 1.479 E: 16 41.260 2.371 0.983 0.892 1.000 0.933 CA 1.627 17 residues pruned to eliminate duplicates F: 116 79.260 2.312 0.911 0.527 0.974 0.635 CB 1.673 35 residues pruned to eliminate duplicates G: 18 35.579 2.342 0.641 0.889 1.000 0.941 CA 1.616 18 residues pruned to eliminate duplicates H: 17 35.332 2.288 1.041 0.869 0.938 0.812 CA 1.474 17 residues pruned to eliminate duplicates I: 16 40.142 2.322 0.968 0.909 0.933 0.867 CA 1.725 16 residues pruned to eliminate duplicates J: 18 34.902 2.204 0.728 0.904 1.000 0.824 CA 1.583 K: 17 49.446 2.320 1.335 0.914 1.000 0.812 CA 1.615 17 residues pruned to eliminate duplicates L: 15 43.456 2.457 0.927 0.924 1.000 0.786 CA 1.723 15 residues pruned to eliminate duplicates M: 15 43.894 2.486 1.145 0.906 0.857 0.786 CA 1.825 15 residues pruned to eliminate duplicates N: 16 42.213 2.403 1.174 0.918 0.867 0.733 CA 1.698 16 residues pruned to eliminate duplicates O: 19 44.676 2.290 1.156 0.867 1.000 0.722 CB 1.561 19 residues pruned to eliminate duplicates P: 18 38.497 2.197 0.939 0.872 1.000 0.765 CA 1.597 18 residues pruned to eliminate duplicates Q: 101 80.968 2.345 0.994 0.559 0.950 0.660 CB 1.722 101 residues pruned to eliminate duplicates R: 12 31.357 2.338 0.994 0.872 0.818 0.727 CA 1.806 12 residues pruned to eliminate duplicates S: 15 50.192 2.457 1.082 0.928 1.000 0.786 CA 1.836 15 residues pruned to eliminate duplicates T: 74 48.459 2.200 0.836 0.502 0.932 0.644 CB 1.504 54 residues pruned to eliminate duplicates U: 13 28.963 2.051 1.010 0.862 1.000 0.750 CA 1.489 V: 16 35.975 2.276 1.002 0.889 0.867 0.867 CA 1.694 16 residues pruned to eliminate duplicates W: 17 36.516 2.281 0.643 0.935 1.000 0.812 CA 1.698 17 residues pruned to eliminate duplicates X: 18 28.651 2.332 0.451 0.890 1.000 0.882 CA 1.478 18 residues pruned to eliminate duplicates Y: 13 27.634 2.132 0.866 0.929 1.000 0.833 CB 1.404 13 residues pruned to eliminate duplicates Z: 14 42.266 2.467 1.074 0.920 0.923 0.846 CA 1.748 14 residues pruned to eliminate duplicates Z: 15 42.890 2.464 0.954 0.916 1.000 0.857 CA 1.681 16 residues pruned to eliminate duplicates Z: 13 26.056 2.028 0.871 0.877 1.000 0.750 CA 1.440 13 residues pruned to eliminate duplicates Z: 17 38.393 2.253 0.985 0.933 0.875 0.625 CA 1.712 17 residues pruned to eliminate duplicates Z: 14 43.840 2.419 1.165 0.931 0.923 0.308 CB 1.757 14 residues pruned to eliminate duplicates Z: 15 54.310 2.451 1.389 0.918 1.000 0.643 CA 1.748 15 residues pruned to eliminate duplicates Z: 15 21.479 1.970 0.789 0.764 0.857 0.786 CB 1.504 15 residues pruned to eliminate duplicates Z: 75 71.535 2.298 0.921 0.619 0.959 0.743 CB 1.755 33 residues pruned to eliminate duplicates Z: 76 76.998 2.329 0.978 0.629 0.973 0.773 CB 1.757 75 residues pruned to eliminate duplicates Z: 19 33.878 2.249 0.709 0.866 1.000 0.722 CA 1.521 19 residues pruned to eliminate duplicates Z: 15 40.900 2.459 0.937 0.899 0.929 0.786 CA 1.767 15 residues pruned to eliminate duplicates Z: 77 73.326 2.312 0.976 0.616 0.934 0.684 CB 1.766 77 residues pruned to eliminate duplicates Z: 18 46.584 2.334 1.167 0.897 1.000 0.765 CB 1.599 18 residues pruned to eliminate duplicates Z: 17 31.263 2.143 0.583 0.935 1.000 0.875 CA 1.605 17 residues pruned to eliminate duplicates Z: 17 31.661 2.279 0.826 0.877 0.875 0.750 CA 1.579 17 residues pruned to eliminate duplicates Z: 11 24.331 2.278 0.570 0.859 1.000 0.700 CA 1.582 11 residues pruned to eliminate duplicates Z: 29 31.429 2.202 0.683 0.649 0.929 0.714 CB 1.501 21 residues pruned to eliminate duplicates Z: 18 40.474 2.215 0.902 0.938 0.941 0.882 CA 1.721 18 residues pruned to eliminate duplicates Z: 15 13.195 1.952 0.870 0.487 0.857 0.429 CB 1.143 14 residues pruned to eliminate duplicates Z: 16 44.639 2.357 1.267 0.912 0.933 0.600 CA 1.637 16 residues pruned to eliminate duplicates Z: 50 57.108 2.254 0.899 0.582 0.980 0.673 CA 1.799 50 residues pruned to eliminate duplicates Z: 7 8.611 2.018 0.687 0.523 0.833 0.500 CB 1.211 Z: 31 29.389 2.082 0.826 0.618 0.867 0.667 CB 1.457 31 residues pruned to eliminate duplicates Z: 16 27.064 2.174 0.528 0.833 0.933 0.600 CB 1.691 16 residues pruned to eliminate duplicates Z: 16 35.557 2.316 0.978 0.868 0.933 0.733 CA 1.570 16 residues pruned to eliminate duplicates Z: 13 22.238 2.056 0.400 0.844 1.000 0.750 CA 1.659 13 residues pruned to eliminate duplicates Z: 19 39.950 2.243 1.029 0.880 1.000 0.611 CA 1.498 19 residues pruned to eliminate duplicates Z: 17 37.655 2.418 0.770 0.897 1.000 0.812 CB 1.574 17 residues pruned to eliminate duplicates Z: 18 36.579 2.172 0.903 0.882 1.000 0.882 CA 1.553 18 residues pruned to eliminate duplicates Z: 27 30.018 2.173 0.681 0.623 0.846 0.615 CB 1.696 15 residues pruned to eliminate duplicates Z: 18 48.213 2.372 1.199 0.908 1.000 0.765 CA 1.592 18 residues pruned to eliminate duplicates Z: 73 72.983 2.300 0.991 0.603 0.944 0.611 CB 1.802 73 residues pruned to eliminate duplicates Z: 76 46.440 2.241 0.751 0.467 0.907 0.667 CB 1.558 76 residues pruned to eliminate duplicates Z: 29 28.221 2.119 0.707 0.566 0.857 0.679 CB 1.613 29 residues pruned to eliminate duplicates Z: 16 37.056 2.241 0.940 0.894 1.000 0.867 CA 1.579 16 residues pruned to eliminate duplicates Z: 18 28.015 2.321 0.560 0.895 1.000 0.882 CA 1.345 18 residues pruned to eliminate duplicates Z: 16 45.136 2.249 1.194 0.848 1.000 0.733 CA 1.753 16 residues pruned to eliminate duplicates Z: 18 34.113 2.117 0.772 0.906 1.000 1.000 CB 1.569 Z: 28 33.751 2.206 0.766 0.653 0.926 0.630 CB 1.562 28 residues pruned to eliminate duplicates Z: 18 24.358 2.067 0.432 0.687 0.941 0.765 CA 1.787 18 residues pruned to eliminate duplicates Z: 13 20.835 2.129 0.272 0.923 1.000 1.000 CA 1.560 13 residues pruned to eliminate duplicates Z: 143 81.059 2.272 0.910 0.536 0.944 0.585 CB 1.604 143 residues pruned to eliminate duplicates Z: 55 54.053 2.273 0.928 0.521 0.944 0.630 CA 1.741 55 residues pruned to eliminate duplicates Z: 77 46.532 2.185 0.822 0.471 0.908 0.566 CB 1.520 77 residues pruned to eliminate duplicates Z: 19 33.967 2.090 0.760 0.930 1.000 1.000 CB 1.522 18 residues pruned to eliminate duplicates Z: 49 67.040 2.396 1.106 0.570 1.000 0.604 CA 1.792 49 residues pruned to eliminate duplicates Z: 18 30.598 2.153 0.719 0.920 1.000 0.882 CA 1.413 18 residues pruned to eliminate duplicates Z: 19 34.629 2.111 0.835 0.922 1.000 0.667 CB 1.482 19 residues pruned to eliminate duplicates Z: 18 35.342 2.182 0.825 0.939 1.000 0.824 CA 1.496 18 residues pruned to eliminate duplicates Z: 103 63.898 2.264 0.941 0.497 0.882 0.598 CB 1.637 102 residues pruned to eliminate duplicates Z: 13 25.599 2.136 0.647 0.805 0.917 0.750 CA 1.756 13 residues pruned to eliminate duplicates Z: 10 18.019 2.121 0.837 0.631 0.889 0.667 CB 1.533 10 residues pruned to eliminate duplicates Z: 17 34.611 2.234 0.738 0.919 0.938 0.812 CB 1.674 17 residues pruned to eliminate duplicates Z: 16 31.780 2.341 0.556 0.902 1.000 0.867 CA 1.608 16 residues pruned to eliminate duplicates Z: 76 76.388 2.291 1.064 0.633 0.947 0.507 CB 1.739 76 residues pruned to eliminate duplicates Z: 18 10.389 1.948 0.516 0.274 0.765 0.471 CB 1.442 18 residues pruned to eliminate duplicates Z: 13 21.607 1.969 0.887 0.613 0.917 0.833 CA 1.646 13 residues pruned to eliminate duplicates Z: 53 57.694 2.261 1.058 0.540 0.981 0.692 CA 1.686 50 residues pruned to eliminate duplicates Z: 49 59.652 2.341 1.075 0.562 0.938 0.688 CA 1.779 49 residues pruned to eliminate duplicates Z: 18 46.590 2.366 1.184 0.866 1.000 0.706 CB 1.601 18 residues pruned to eliminate duplicates Z: 15 48.188 2.493 1.160 0.909 0.929 0.643 CA 1.827 15 residues pruned to eliminate duplicates Z: 13 27.680 2.166 0.806 0.911 1.000 0.833 CB 1.447 13 residues pruned to eliminate duplicates Z: 60 51.328 2.261 0.874 0.526 0.915 0.542 CA 1.679 60 residues pruned to eliminate duplicates Z: 19 35.113 2.081 1.047 0.904 1.000 0.722 CB 1.383 19 residues pruned to eliminate duplicates Z: 18 48.557 2.353 1.114 0.896 1.000 0.882 CB 1.695 18 residues pruned to eliminate duplicates Z: 145 84.382 2.284 0.973 0.554 0.917 0.639 CB 1.616 145 residues pruned to eliminate duplicates Z: 13 20.878 2.115 0.457 0.874 1.000 0.833 CB 1.424 13 residues pruned to eliminate duplicates Z: 49 61.149 2.368 1.093 0.577 0.938 0.604 CA 1.764 49 residues pruned to eliminate duplicates Z: 48 63.764 2.404 1.113 0.565 0.957 0.660 CA 1.794 48 residues pruned to eliminate duplicates Z: 77 70.386 2.312 0.963 0.600 0.934 0.684 CB 1.731 77 residues pruned to eliminate duplicates Z: 66 73.037 2.333 0.999 0.624 0.969 0.692 CB 1.782 66 residues pruned to eliminate duplicates Z: 18 44.184 2.331 1.031 0.883 1.000 0.765 CA 1.636 18 residues pruned to eliminate duplicates Z: 13 19.486 2.205 0.354 0.823 0.917 0.750 CA 1.553 13 residues pruned to eliminate duplicates Z: 12 27.598 2.240 0.664 0.881 1.000 0.909 CA 1.616 12 residues pruned to eliminate duplicates Z: 20 39.145 2.169 1.061 0.851 1.000 0.684 CA 1.486 20 residues pruned to eliminate duplicates Z: 11 13.613 1.856 0.881 0.676 0.900 0.500 CB 1.165 Z: 6 9.743 1.683 0.746 0.662 1.000 0.800 CA 1.276 6 residues pruned to eliminate duplicates Z: 30 33.900 2.287 0.821 0.595 0.828 0.655 CB 1.668 30 residues pruned to eliminate duplicates Z: 20 22.127 1.944 0.545 0.665 0.842 0.737 CA 1.722 14 residues pruned to eliminate duplicates Z: 19 20.612 2.147 0.506 0.683 0.833 0.722 CB 1.524 19 residues pruned to eliminate duplicates Z: 56 47.282 2.196 0.830 0.531 0.927 0.673 CB 1.659 56 residues pruned to eliminate duplicates Z: 19 33.951 2.074 0.797 0.909 1.000 0.944 CB 1.524 19 residues pruned to eliminate duplicates Z: 37 52.388 2.320 1.145 0.623 0.917 0.667 CA 1.704 37 residues pruned to eliminate duplicates Z: 37 26.784 2.046 0.668 0.517 0.861 0.583 CB 1.494 30 residues pruned to eliminate duplicates Z: 15 44.309 2.441 1.196 0.914 0.929 0.714 CA 1.682 15 residues pruned to eliminate duplicates Z: 51 53.878 2.247 0.909 0.557 0.940 0.640 CB 1.788 51 residues pruned to eliminate duplicates Z: 26 16.479 1.885 0.461 0.533 0.920 0.640 CB 1.260 14 residues pruned to eliminate duplicates Z: 17 39.370 2.267 0.899 0.918 1.000 0.812 CA 1.612 17 residues pruned to eliminate duplicates Z: 16 44.054 2.401 1.045 0.889 1.000 0.667 CA 1.668 16 residues pruned to eliminate duplicates Z: 71 50.214 2.151 0.837 0.568 0.914 0.657 CB 1.555 73 residues pruned to eliminate duplicates Z: 18 32.306 2.110 0.741 0.876 1.000 0.941 CB 1.550 18 residues pruned to eliminate duplicates Z: 18 29.038 1.986 0.867 0.926 1.000 0.882 CB 1.332 Z: 19 29.572 2.052 0.849 0.866 1.000 0.889 CB 1.345 19 residues pruned to eliminate duplicates Z: 84 70.303 2.265 0.945 0.602 0.928 0.711 CB 1.712 84 residues pruned to eliminate duplicates Z: 19 34.266 2.065 1.025 0.916 1.000 0.944 CB 1.364 19 residues pruned to eliminate duplicates Z: 69 66.348 2.279 0.922 0.630 0.912 0.529 CB 1.783 69 residues pruned to eliminate duplicates Z: 18 25.120 1.974 0.740 0.902 1.000 0.882 CB 1.266 18 residues pruned to eliminate duplicates Z: 50 51.844 2.274 0.812 0.556 0.980 0.673 CB 1.738 50 residues pruned to eliminate duplicates Z: 62 52.859 2.233 0.983 0.523 0.918 0.623 CB 1.627 74 residues pruned to eliminate duplicates Z: 13 5.628 1.732 0.753 0.309 0.667 0.417 CB 0.993 Z: 13 22.989 2.161 0.669 0.883 0.917 0.667 CB 1.452 13 residues pruned to eliminate duplicates Z: 18 28.249 2.082 0.904 0.875 0.941 0.706 CB 1.336 18 residues pruned to eliminate duplicates Z: 16 35.667 2.346 1.013 0.908 0.867 0.733 CA 1.598 16 residues pruned to eliminate duplicates Z: 89 54.217 2.142 0.810 0.481 0.898 0.568 CA 1.692 102 residues pruned to eliminate duplicates Z: 7 7.133 1.959 0.952 0.510 0.833 0.667 CB 0.904 Z: 48 55.399 2.308 0.950 0.582 0.957 0.617 CA 1.733 48 residues pruned to eliminate duplicates Z: 19 25.036 1.985 0.878 0.881 0.944 0.611 CB 1.214 19 residues pruned to eliminate duplicates Z: 19 24.977 1.928 0.742 0.906 1.000 0.778 CB 1.247 19 residues pruned to eliminate duplicates Z: 42 20.595 2.035 0.697 0.283 0.902 0.537 CB 1.318 42 residues pruned to eliminate duplicates Z: 18 40.221 2.318 1.102 0.857 1.000 0.706 CB 1.476 18 residues pruned to eliminate duplicates Z: 18 28.002 2.080 0.777 0.917 1.000 0.882 CB 1.297 18 residues pruned to eliminate duplicates Z: 28 20.525 2.112 0.803 0.337 0.889 0.630 CB 1.394 28 residues pruned to eliminate duplicates Z: 16 32.972 2.305 0.753 0.896 0.933 0.867 CA 1.618 16 residues pruned to eliminate duplicates Z: 19 22.671 1.909 0.702 0.883 0.944 0.833 CB 1.259 19 residues pruned to eliminate duplicates Z: 12 28.175 2.178 0.652 0.923 1.000 0.818 CB 1.660 12 residues pruned to eliminate duplicates Z: 18 26.720 2.009 0.759 0.929 1.000 0.882 CB 1.283 18 residues pruned to eliminate duplicates Z: 22 19.174 1.908 0.734 0.637 0.857 0.714 CB 1.298 22 residues pruned to eliminate duplicates Z: 76 69.563 2.242 1.006 0.599 0.947 0.587 CB 1.717 76 residues pruned to eliminate duplicates Z: 19 35.600 2.071 1.010 0.910 1.000 0.889 CB 1.430 19 residues pruned to eliminate duplicates Z: 145 82.518 2.289 0.890 0.555 0.924 0.681 CB 1.631 145 residues pruned to eliminate duplicates Z: 69 50.108 2.157 0.857 0.556 0.897 0.574 CB 1.602 69 residues pruned to eliminate duplicates Z: 13 22.008 2.171 0.714 0.902 0.917 0.583 CB 1.328 13 residues pruned to eliminate duplicates Z: 115 73.906 2.300 0.880 0.510 0.930 0.640 CB 1.704 115 residues pruned to eliminate duplicates Z: 12 23.929 2.194 0.641 0.883 1.000 0.818 CA 1.449 12 residues pruned to eliminate duplicates Z: 19 29.701 1.937 0.923 0.915 1.000 0.833 CB 1.328 18 residues pruned to eliminate duplicates Z: 78 72.190 2.291 0.973 0.608 0.935 0.636 CB 1.757 78 residues pruned to eliminate duplicates Z: 7 6.736 1.438 0.549 0.693 1.000 0.333 CA 1.034 7 residues pruned to eliminate duplicates Z: 13 29.763 2.190 0.896 0.930 1.000 0.833 CB 1.446 13 residues pruned to eliminate duplicates Z: 7 3.280 1.703 0.357 0.327 0.667 0.500 CB 1.051 7 residues pruned to eliminate duplicates Z: 28 46.233 2.343 1.087 0.675 0.889 0.704 CB 1.742 28 residues pruned to eliminate duplicates Z: 12 28.486 2.220 0.826 0.916 1.000 0.636 CB 1.496 12 residues pruned to eliminate duplicates Z: 72 49.107 2.126 0.806 0.524 0.944 0.648 CB 1.570 72 residues pruned to eliminate duplicates Z: 28 32.192 2.203 0.813 0.584 0.926 0.593 CB 1.545 28 residues pruned to eliminate duplicates Z: 54 49.114 2.209 0.869 0.509 0.925 0.566 CA 1.753 54 residues pruned to eliminate duplicates Z: 113 68.267 2.287 0.917 0.489 0.902 0.652 CB 1.650 113 residues pruned to eliminate duplicates Z: 19 44.887 2.157 1.191 0.945 1.000 0.611 CB 1.550 19 residues pruned to eliminate duplicates Z: 18 29.804 2.095 1.000 0.902 1.000 0.647 CB 1.230 18 residues pruned to eliminate duplicates Z: 18 31.226 2.011 0.936 0.929 1.000 0.824 CB 1.362 19 residues pruned to eliminate duplicates Z: 19 25.485 1.922 0.702 0.901 1.000 1.000 CB 1.311 19 residues pruned to eliminate duplicates Z: 7 8.532 1.688 0.591 0.794 0.833 0.667 CA 1.203 7 residues pruned to eliminate duplicates Z: 22 18.692 1.892 0.685 0.644 0.905 0.571 CB 1.237 22 residues pruned to eliminate duplicates Z: 13 24.798 2.137 0.667 0.916 1.000 0.917 CB 1.419 13 residues pruned to eliminate duplicates Z: 9 7.978 1.805 0.325 0.584 0.875 0.875 CB 1.244 8 residues pruned to eliminate duplicates Z: 104 72.828 2.302 0.953 0.524 0.913 0.602 CB 1.709 104 residues pruned to eliminate duplicates Z: 19 26.951 1.826 1.051 0.904 1.000 0.833 CB 1.208 18 residues pruned to eliminate duplicates Z: 20 31.693 2.014 0.895 0.901 1.000 0.842 CB 1.360 20 residues pruned to eliminate duplicates Z: 74 72.242 2.271 0.938 0.637 0.945 0.644 CB 1.788 74 residues pruned to eliminate duplicates Z: 18 44.661 2.183 1.141 0.894 1.000 0.588 CA 1.663 18 residues pruned to eliminate duplicates Z: 68 41.934 2.161 0.848 0.465 0.910 0.627 CB 1.461 68 residues pruned to eliminate duplicates Z: 22 28.472 2.151 1.020 0.622 0.857 0.714 CB 1.487 22 residues pruned to eliminate duplicates Z: 10 6.730 1.798 0.326 0.616 0.889 0.667 CB 0.949 Z: 10 16.820 2.076 0.847 0.736 0.889 0.889 CB 1.331 10 residues pruned to eliminate duplicates Z: 87 64.474 2.336 0.843 0.526 0.919 0.640 CA 1.714 87 residues pruned to eliminate duplicates Z: 46 67.213 2.374 1.209 0.632 0.956 0.778 CA 1.767 46 residues pruned to eliminate duplicates Z: 35 35.725 2.162 1.015 0.539 0.824 0.412 CB 1.644 35 residues pruned to eliminate duplicates Z: 9 15.874 2.037 0.771 0.612 0.875 0.625 CB 1.600 Z: 81 49.588 2.190 0.802 0.522 0.938 0.600 CB 1.466 81 residues pruned to eliminate duplicates Z: 24 14.373 1.773 0.692 0.563 0.870 0.565 CB 1.081 24 residues pruned to eliminate duplicates Z: 18 24.195 1.993 0.819 0.929 1.000 1.000 CB 1.133 18 residues pruned to eliminate duplicates Z: 145 88.511 2.305 0.948 0.556 0.938 0.694 CB 1.659 145 residues pruned to eliminate duplicates Z: 6 6.044 1.521 0.818 0.699 1.000 0.800 CB 0.815 Z: 19 38.591 2.110 1.030 0.900 1.000 0.667 CB 1.517 19 residues pruned to eliminate duplicates Z: 9 6.167 1.538 0.963 0.412 0.875 0.500 N 0.905 Z: 19 38.498 2.237 1.099 0.858 1.000 0.556 CB 1.424 19 residues pruned to eliminate duplicates Z: 84 63.634 2.234 0.962 0.550 0.928 0.663 CB 1.636 84 residues pruned to eliminate duplicates Z: 72 66.775 2.286 0.957 0.578 0.901 0.606 CA 1.823 72 residues pruned to eliminate duplicates Z: 50 31.778 2.148 0.850 0.453 0.857 0.449 CB 1.399 50 residues pruned to eliminate duplicates Z: 77 69.417 2.272 0.971 0.594 0.934 0.724 CB 1.740 77 residues pruned to eliminate duplicates Z: 15 44.110 2.444 1.162 0.904 0.929 0.643 CB 1.711 15 residues pruned to eliminate duplicates Z: 12 13.401 2.043 0.718 0.578 0.909 0.727 CB 1.175 12 residues pruned to eliminate duplicates Z: 14 54.693 2.474 1.299 0.930 1.000 0.692 CA 1.865 14 residues pruned to eliminate duplicates Z: 117 78.122 2.286 0.964 0.524 0.931 0.629 CB 1.695 117 residues pruned to eliminate duplicates Z: 39 32.518 2.143 0.825 0.586 0.868 0.737 CB 1.430 39 residues pruned to eliminate duplicates Z: 102 73.602 2.330 0.852 0.540 0.941 0.663 CB 1.736 102 residues pruned to eliminate duplicates Z: 17 31.982 2.161 0.963 0.921 1.000 0.625 CB 1.326 17 residues pruned to eliminate duplicates Z: 19 24.589 1.933 0.927 0.899 0.944 0.889 CB 1.177 19 residues pruned to eliminate duplicates Z: 9 4.861 1.644 -0.039 0.639 0.875 0.750 CB 1.091 Z: 15 52.493 2.480 1.272 0.922 0.929 0.714 CA 1.885 15 residues pruned to eliminate duplicates Z: 47 40.200 2.115 0.816 0.524 0.913 0.609 CB 1.649 47 residues pruned to eliminate duplicates Z: 19 23.392 1.903 0.930 0.890 0.889 0.722 CB 1.215 19 residues pruned to eliminate duplicates Z: 9 3.111 1.466 0.550 0.223 0.750 0.375 CB 0.893 Z: 18 34.103 2.300 0.745 0.948 1.000 0.941 CA 1.423 18 residues pruned to eliminate duplicates Z: 19 25.180 1.882 0.744 0.903 0.944 0.778 CB 1.364 19 residues pruned to eliminate duplicates Z: 118 73.613 2.295 0.885 0.512 0.932 0.658 CB 1.669 118 residues pruned to eliminate duplicates Z: 47 33.272 2.173 0.779 0.483 0.913 0.500 CB 1.413 47 residues pruned to eliminate duplicates Z: 12 30.134 2.224 0.807 0.917 1.000 0.818 CA 1.595 18 residues pruned to eliminate duplicates Z: 29 48.119 2.359 1.111 0.706 0.893 0.750 CB 1.697 29 residues pruned to eliminate duplicates Z: 19 25.956 1.928 0.754 0.900 1.000 0.833 CB 1.292 19 residues pruned to eliminate duplicates Z: 6 5.268 1.938 -0.181 0.602 1.000 0.800 CB 1.347 6 residues pruned to eliminate duplicates Z: 20 25.568 1.856 0.820 0.843 0.947 0.789 CB 1.365 20 residues pruned to eliminate duplicates Z: 12 23.266 2.107 1.023 0.824 0.909 0.636 CA 1.368 12 residues pruned to eliminate duplicates Z: 9 5.179 1.788 0.345 0.452 0.875 0.375 CB 0.914 Z: 117 77.852 2.304 0.901 0.538 0.940 0.664 CB 1.692 117 residues pruned to eliminate duplicates Z: 53 50.400 2.235 0.989 0.519 0.923 0.538 CB 1.672 53 residues pruned to eliminate duplicates Z: 48 50.250 2.206 0.778 0.609 0.957 0.702 CA 1.760 48 residues pruned to eliminate duplicates Z: 18 38.646 2.198 0.891 0.935 0.941 0.588 CA 1.669 18 residues pruned to eliminate duplicates Z: 11 8.828 1.534 0.179 0.890 1.000 0.900 CB 1.110 11 residues pruned to eliminate duplicates Z: 37 26.235 2.075 0.557 0.458 0.917 0.583 CB 1.540 37 residues pruned to eliminate duplicates Z: 39 51.984 2.235 1.216 0.611 0.895 0.579 CB 1.713 39 residues pruned to eliminate duplicates Z: 29 51.845 2.376 1.062 0.747 0.929 0.786 CA 1.727 29 residues pruned to eliminate duplicates Z: 146 85.667 2.285 0.967 0.540 0.924 0.669 CB 1.647 146 residues pruned to eliminate duplicates Z: 6 2.609 1.822 -0.154 0.594 1.000 0.600 CB 0.691 6 residues pruned to eliminate duplicates Z: 13 21.799 2.151 0.516 0.892 1.000 0.833 CB 1.387 13 residues pruned to eliminate duplicates Z: 8 8.644 1.931 0.202 0.558 0.857 0.571 CB 1.552 Z: 10 12.905 1.836 1.104 0.469 0.889 0.556 CB 1.293 7 residues pruned to eliminate duplicates Z: 14 32.809 2.293 1.287 0.448 1.000 0.692 CB 1.829 14 residues pruned to eliminate duplicates Z: 48 54.280 2.362 0.994 0.565 0.915 0.702 CA 1.726 48 residues pruned to eliminate duplicates Z: 19 26.135 1.930 0.833 0.898 0.944 0.833 CB 1.319 19 residues pruned to eliminate duplicates Z: 18 23.224 1.958 0.456 0.893 1.000 0.824 CB 1.418 18 residues pruned to eliminate duplicates Z: 10 17.879 2.112 0.790 0.672 1.000 0.778 CB 1.345 10 residues pruned to eliminate duplicates Z: 50 64.345 2.329 1.123 0.586 0.959 0.673 CA 1.785 50 residues pruned to eliminate duplicates Z: 8 2.741 1.644 1.131 0.259 0.286 0.286 CB 1.363 8 residues pruned to eliminate duplicates Z: 7 4.033 1.645 0.564 0.458 0.667 0.500 CB 1.003 Z: 9 10.424 1.873 0.385 0.630 0.875 0.875 O 1.437 Z: 6 4.405 1.258 0.539 0.739 1.000 0.800 O 0.822 6 residues pruned to eliminate duplicates Z: 51 26.568 2.037 0.750 0.344 0.900 0.540 CB 1.389 51 residues pruned to eliminate duplicates 7 1.980 1.581 0.341 0.276 0.667 0.333 CB 0.737 ? 6 1.474 1.726 0.250 0.543 1.000 0.400 CB 0.293 ? Z: 16 42.496 2.385 1.207 0.874 1.000 0.467 CA 1.517 16 residues pruned to eliminate duplicates Z: 26 22.949 2.099 0.566 0.562 0.880 0.640 CB 1.495 26 residues pruned to eliminate duplicates Z: 17 27.630 2.314 0.392 0.891 1.000 0.750 CA 1.542 17 residues pruned to eliminate duplicates Z: 19 13.942 1.881 0.832 0.450 0.778 0.500 CB 1.290 19 residues pruned to eliminate duplicates Z: 29 18.892 1.990 0.367 0.494 0.857 0.643 CB 1.540 29 residues pruned to eliminate duplicates Z: 22 25.511 2.056 0.746 0.566 1.000 0.762 CA 1.454 22 residues pruned to eliminate duplicates Z: 19 12.279 1.866 0.660 0.367 0.889 0.556 CA 1.212 19 residues pruned to eliminate duplicates Z: 19 28.440 2.014 0.957 0.869 0.944 0.722 CB 1.315 19 residues pruned to eliminate duplicates Z: 17 13.878 1.843 1.002 0.527 0.938 0.750 CB 0.977 17 residues pruned to eliminate duplicates Z: 136 86.642 2.304 0.959 0.549 0.948 0.585 CB 1.662 136 residues pruned to eliminate duplicates Z: 50 55.362 2.284 0.885 0.573 0.959 0.633 CB 1.784 50 residues pruned to eliminate duplicates Z: 35 41.335 2.302 0.897 0.598 0.882 0.559 CA 1.675 35 residues pruned to eliminate duplicates Z: 6 2.537 1.915 -0.257 0.381 1.000 0.600 CB 0.904 Z: 9 2.725 1.726 0.511 0.283 0.625 0.500 CB 0.755 Z: 19 38.546 2.071 1.088 0.925 1.000 0.722 CB 1.474 19 residues pruned to eliminate duplicates Z: 20 26.136 2.072 0.856 0.719 0.895 0.684 CB 1.430 20 residues pruned to eliminate duplicates Z: 17 11.383 2.045 0.674 0.384 0.812 0.438 CB 1.158 17 residues pruned to eliminate duplicates Z: 85 62.488 2.232 0.896 0.538 0.952 0.560 CB 1.629 85 residues pruned to eliminate duplicates Z: 68 68.950 2.293 1.005 0.604 0.955 0.716 CB 1.738 68 residues pruned to eliminate duplicates Z: 19 45.873 2.277 1.225 0.903 1.000 0.722 CA 1.521 19 residues pruned to eliminate duplicates Z: 9 7.196 1.578 0.668 0.487 1.000 0.625 CB 0.979 9 residues pruned to eliminate duplicates Z: 31 24.266 2.130 0.579 0.390 0.967 0.600 CB 1.530 31 residues pruned to eliminate duplicates Z: 6 7.157 1.632 0.789 0.632 0.800 0.600 CA 1.211 Z: 142 85.512 2.273 0.939 0.541 0.965 0.674 CB 1.627 142 residues pruned to eliminate duplicates Z: 79 69.826 2.282 1.016 0.612 0.923 0.756 CB 1.674 79 residues pruned to eliminate duplicates Z: 17 25.420 2.148 0.648 0.706 0.875 0.688 CA 1.701 17 residues pruned to eliminate duplicates Z: 17 17.249 2.073 0.555 0.402 1.000 0.750 CB 1.483 17 residues pruned to eliminate duplicates Z: 7 3.922 1.441 0.715 0.392 0.833 0.667 CA 0.872 Z: 15 27.973 2.256 0.725 0.837 0.857 0.786 CA 1.676 21 residues pruned to eliminate duplicates Z: 13 23.798 2.158 0.731 0.906 1.000 0.667 CB 1.308 13 residues pruned to eliminate duplicates Z: 8 6.284 1.740 0.601 0.686 0.857 0.571 CB 0.838 Z: 14 10.007 1.901 0.528 0.555 0.846 0.692 CB 1.070 24 residues pruned to eliminate duplicates Z: 7 2.968 1.765 0.485 0.553 0.667 0.500 CB 0.659 6 residues pruned to eliminate duplicates Z: 9 6.523 1.675 0.613 0.564 0.875 0.875 CB 0.917 7 residues pruned to eliminate duplicates Z: 12 4.058 1.568 0.316 0.384 0.636 0.364 CB 1.054 Z: 13 7.309 1.643 0.621 0.220 0.750 0.417 CA 1.467 Z: 7 4.230 1.573 0.134 0.449 0.833 0.333 CB 1.223 Z: 13 25.774 2.053 0.837 0.843 0.917 0.750 CA 1.603 13 residues pruned to eliminate duplicates Z: 18 44.322 2.161 1.111 0.904 1.000 0.529 CA 1.678 18 residues pruned to eliminate duplicates Z: 12 6.058 1.660 0.655 0.297 0.727 0.545 CB 1.147 Z: 17 24.486 2.092 0.624 0.698 0.875 0.812 CA 1.719 17 residues pruned to eliminate duplicates Z: 12 6.565 1.795 0.492 0.207 0.818 0.455 CB 1.277 6 1.967 1.861 0.069 0.191 0.800 0.200 CB 0.800 ? Z: 19 33.772 2.035 1.029 0.919 0.944 0.722 CB 1.439 19 residues pruned to eliminate duplicates Z: 12 36.046 2.187 1.145 0.913 1.000 0.818 CB 1.641 12 residues pruned to eliminate duplicates Z: 24 20.815 2.010 0.643 0.524 0.913 0.565 CB 1.406 24 residues pruned to eliminate duplicates Z: 6 8.353 1.688 0.849 0.736 0.800 0.800 CA 1.211 6 residues pruned to eliminate duplicates Z: 13 15.452 1.701 0.803 0.724 0.917 0.667 CB 1.296 13 residues pruned to eliminate duplicates Z: 23 20.606 2.112 0.585 0.498 0.818 0.545 CB 1.607 23 residues pruned to eliminate duplicates Z: 69 45.631 2.201 0.796 0.477 0.941 0.618 CB 1.523 69 residues pruned to eliminate duplicates Z: 7 3.345 1.556 0.147 0.387 0.667 0.500 O 1.293 7 residues pruned to eliminate duplicates Z: 50 54.347 2.264 0.836 0.569 0.980 0.653 CA 1.783 50 residues pruned to eliminate duplicates Z: 7 4.050 1.670 0.259 0.410 1.000 0.500 CB 0.864 Z: 18 28.077 1.930 0.929 0.945 1.000 0.647 CB 1.266 18 residues pruned to eliminate duplicates Z: 7 5.767 1.794 0.577 0.401 0.667 0.667 CB 1.386 Z: 18 28.953 1.996 0.847 0.925 1.000 0.882 CB 1.337 18 residues pruned to eliminate duplicates Z: 14 5.792 1.650 0.509 0.357 0.923 0.385 CB 0.816 9 residues pruned to eliminate duplicates Z: 7 4.950 1.704 0.000 0.651 1.000 0.500 N 1.031 Z: 10 9.401 1.676 0.127 0.877 1.000 1.000 CA 1.205 10 residues pruned to eliminate duplicates Z: 8 4.749 1.641 0.555 0.321 0.714 0.429 CB 1.199 Z: 13 21.059 1.979 0.835 0.920 1.000 0.667 CB 1.179 13 residues pruned to eliminate duplicates Z: 23 23.426 2.151 0.763 0.417 0.955 0.636 CB 1.505 23 residues pruned to eliminate duplicates Z: 26 22.754 2.056 0.758 0.421 1.000 0.800 CB 1.367 26 residues pruned to eliminate duplicates Z: 24 26.679 2.137 0.838 0.604 0.826 0.522 CB 1.552 24 residues pruned to eliminate duplicates Z: 19 45.382 2.224 1.281 0.890 1.000 0.889 CA 1.517 19 residues pruned to eliminate duplicates Z: 29 24.663 2.058 0.755 0.423 0.964 0.714 CA 1.450 29 residues pruned to eliminate duplicates 6 1.784 1.085 0.646 0.532 0.800 0.400 N 0.541 ? Z: 38 39.027 2.197 1.015 0.564 0.811 0.541 CA 1.680 38 residues pruned to eliminate duplicates Z: 11 8.697 1.811 0.672 0.415 0.800 0.700 CB 1.240 9 residues pruned to eliminate duplicates Z: 13 30.997 2.042 1.029 0.864 1.000 1.000 CA 1.583 13 residues pruned to eliminate duplicates Z: 8 8.342 1.984 0.560 0.339 0.857 0.429 N 1.418 8 residues pruned to eliminate duplicates Z: 11 5.989 1.652 0.431 0.415 0.700 0.500 CB 1.250 Z: 6 4.488 1.627 -0.024 0.686 1.000 0.400 CB 1.066 6 residues pruned to eliminate duplicates Z: 38 51.369 2.337 0.993 0.624 0.973 0.757 CA 1.658 38 residues pruned to eliminate duplicates Z: 115 78.603 2.325 0.914 0.527 0.939 0.649 CB 1.715 115 residues pruned to eliminate duplicates Z: 7 4.355 1.904 0.206 0.493 0.833 0.833 CB 0.935 7 residues pruned to eliminate duplicates Z: 12 11.178 1.918 0.712 0.527 0.727 0.455 N 1.374 12 residues pruned to eliminate duplicates Z: 11 11.716 1.488 0.519 0.849 1.000 1.000 CB 1.214 11 residues pruned to eliminate duplicates Z: 79 68.803 2.224 1.037 0.593 0.936 0.538 CB 1.681 79 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 22 28.842 2.028 0.972 0.702 1.000 0.619 CB 1.310 22 residues pruned to eliminate duplicates Z: 20 31.243 2.159 0.903 0.772 1.000 0.842 CB 1.371 20 residues pruned to eliminate duplicates Z: 23 25.354 2.048 0.773 0.707 0.864 0.773 CB 1.429 23 residues pruned to eliminate duplicates Z: 20 33.846 2.176 0.855 0.775 1.000 0.789 CB 1.510 20 residues pruned to eliminate duplicates Z: 20 32.539 2.169 0.977 0.770 0.947 0.789 CB 1.446 20 residues pruned to eliminate duplicates Z: 20 32.999 2.173 0.953 0.782 0.947 0.895 CB 1.469 20 residues pruned to eliminate duplicates Z: 23 27.137 2.040 0.841 0.697 0.909 0.682 CB 1.415 23 residues pruned to eliminate duplicates Z: 20 30.057 2.150 0.894 0.788 0.895 0.737 CB 1.469 20 residues pruned to eliminate duplicates Z: 21 33.265 2.148 0.788 0.775 1.000 0.750 CB 1.519 21 residues pruned to eliminate duplicates Z: 21 29.720 2.124 0.755 0.768 0.950 0.800 CB 1.480 21 residues pruned to eliminate duplicates Z: 21 34.039 2.126 0.857 0.777 1.000 0.900 CB 1.510 21 residues pruned to eliminate duplicates Z: 21 31.552 2.147 0.871 0.719 0.950 0.700 CB 1.517 21 residues pruned to eliminate duplicates Z: 21 35.028 2.157 0.897 0.776 1.000 0.600 CB 1.500 21 residues pruned to eliminate duplicates Z: 20 30.911 2.162 0.846 0.762 0.947 0.789 CB 1.486 20 residues pruned to eliminate duplicates Z: 20 33.223 2.149 1.055 0.781 0.895 0.789 CB 1.507 20 residues pruned to eliminate duplicates Z: 20 31.477 2.145 0.945 0.776 0.895 0.789 CB 1.516 20 residues pruned to eliminate duplicates Z: 22 33.795 2.114 1.033 0.734 0.952 0.524 CB 1.461 22 residues pruned to eliminate duplicates Z: 21 31.156 2.094 1.041 0.731 0.950 0.650 CB 1.394 21 residues pruned to eliminate duplicates Z: 10 4.009 1.510 0.427 0.321 0.667 0.333 CB 1.133 8 residues pruned to eliminate duplicates Z: 6 2.389 1.239 0.340 0.336 0.800 0.800 O 0.962 6 residues pruned to eliminate duplicates Z: 11 18.015 2.112 0.972 0.578 0.900 0.600 CA 1.410 11 residues pruned to eliminate duplicates Z: 145 85.224 2.290 0.922 0.536 0.944 0.632 CB 1.649 145 residues pruned to eliminate duplicates Z: 11 10.746 2.099 0.665 0.521 0.700 0.600 CA 1.360 11 residues pruned to eliminate duplicates Z: 12 17.188 2.008 0.969 0.555 0.909 0.727 CA 1.366 12 residues pruned to eliminate duplicates Z: 39 43.696 2.191 0.840 0.637 0.974 0.711 CB 1.588 39 residues pruned to eliminate duplicates Z: 39 41.641 2.221 0.984 0.594 0.921 0.605 CB 1.521 39 residues pruned to eliminate duplicates Z: 11 18.641 2.109 0.984 0.615 0.900 0.700 CA 1.404 11 residues pruned to eliminate duplicates Z: 13 13.284 1.998 0.957 0.521 0.833 0.667 CA 1.153 13 residues pruned to eliminate duplicates Z: 6 3.284 1.638 0.496 0.394 1.000 0.800 CB 0.671 6 residues pruned to eliminate duplicates Z: 31 29.890 2.148 0.794 0.594 0.867 0.667 CB 1.494 31 residues pruned to eliminate duplicates Z: 144 82.614 2.260 0.940 0.534 0.930 0.685 CB 1.639 144 residues pruned to eliminate duplicates Z: 40 23.203 2.073 0.799 0.413 0.769 0.564 CB 1.418 40 residues pruned to eliminate duplicates Z: 68 40.674 2.179 0.753 0.442 0.910 0.552 CB 1.516 68 residues pruned to eliminate duplicates Z: 73 44.485 2.178 0.829 0.496 0.917 0.611 CB 1.441 73 residues pruned to eliminate duplicates Z: 46 39.112 2.219 0.840 0.494 0.956 0.600 CB 1.503 46 residues pruned to eliminate duplicates Z: 47 32.827 2.155 0.877 0.478 0.891 0.500 CB 1.373 47 residues pruned to eliminate duplicates Z: 29 31.942 2.178 0.955 0.615 0.857 0.679 CB 1.484 29 residues pruned to eliminate duplicates Z: 137 82.663 2.302 0.937 0.529 0.926 0.618 CB 1.668 137 residues pruned to eliminate duplicates Z: 23 25.416 2.159 1.024 0.568 0.818 0.500 CB 1.419 23 residues pruned to eliminate duplicates Z: 48 38.066 2.153 0.975 0.496 0.915 0.468 CB 1.433 48 residues pruned to eliminate duplicates Z: 48 33.026 2.163 0.866 0.470 0.894 0.553 CB 1.377 48 residues pruned to eliminate duplicates Z: 145 80.482 2.284 0.894 0.529 0.917 0.604 CB 1.643 145 residues pruned to eliminate duplicates Z: 56 38.995 2.192 0.900 0.498 0.927 0.545 CB 1.364 56 residues pruned to eliminate duplicates Z: 46 27.842 2.030 0.721 0.459 0.956 0.578 CB 1.296 46 residues pruned to eliminate duplicates Z: 23 27.661 2.114 0.823 0.581 0.909 0.545 CB 1.557 23 residues pruned to eliminate duplicates Z: 142 76.547 2.259 0.895 0.508 0.908 0.610 CB 1.646 142 residues pruned to eliminate duplicates Z: 142 79.371 2.275 0.916 0.523 0.936 0.589 CB 1.601 142 residues pruned to eliminate duplicates Z: 56 39.877 2.186 0.856 0.488 0.927 0.600 CB 1.447 56 residues pruned to eliminate duplicates Z: 136 76.275 2.298 0.765 0.523 0.933 0.637 CB 1.696 136 residues pruned to eliminate duplicates Z: 135 84.822 2.293 0.937 0.545 0.940 0.604 CB 1.680 135 residues pruned to eliminate duplicates Z: 31 22.006 2.126 0.876 0.352 0.900 0.567 CB 1.314 31 residues pruned to eliminate duplicates Z: 117 76.046 2.289 0.954 0.515 0.922 0.638 CB 1.686 117 residues pruned to eliminate duplicates Z: 85 45.627 2.184 0.817 0.473 0.893 0.619 CB 1.444 85 residues pruned to eliminate duplicates Z: 26 22.789 2.210 0.781 0.394 0.880 0.680 CB 1.471 26 residues pruned to eliminate duplicates Z: 50 32.287 2.129 0.888 0.465 0.837 0.592 CB 1.420 63 residues pruned to eliminate duplicates Z: 48 35.149 2.177 0.885 0.463 0.872 0.532 CB 1.488 48 residues pruned to eliminate duplicates Z: 26 25.306 2.201 0.871 0.392 0.960 0.560 CB 1.435 26 residues pruned to eliminate duplicates Z: 39 19.086 1.978 0.805 0.326 0.868 0.553 CB 1.209 39 residues pruned to eliminate duplicates Z: 15 15.427 2.187 0.573 0.359 1.000 0.571 CB 1.395 15 residues pruned to eliminate duplicates Z: 57 37.793 2.158 0.820 0.491 0.929 0.607 CB 1.397 57 residues pruned to eliminate duplicates Z: 57 34.662 2.151 0.831 0.455 0.893 0.482 CB 1.379 57 residues pruned to eliminate duplicates Z: 47 38.544 2.182 0.811 0.471 0.957 0.457 CB 1.549 47 residues pruned to eliminate duplicates Z: 104 77.281 2.330 0.875 0.544 0.971 0.689 CA 1.720 104 residues pruned to eliminate duplicates Z: 55 34.268 2.165 0.722 0.423 0.889 0.519 CB 1.525 55 residues pruned to eliminate duplicates Z: 105 72.399 2.299 0.909 0.508 0.933 0.615 CA 1.720 105 residues pruned to eliminate duplicates Z: 25 14.094 2.061 0.483 0.269 0.792 0.417 CB 1.545 25 residues pruned to eliminate duplicates Z: 36 26.080 2.173 0.781 0.400 0.886 0.657 CB 1.428 36 residues pruned to eliminate duplicates Z: 74 42.390 2.134 0.788 0.481 0.918 0.616 CB 1.445 74 residues pruned to eliminate duplicates Z: 79 47.138 2.187 0.823 0.468 0.897 0.679 CB 1.540 79 residues pruned to eliminate duplicates Z: 103 78.795 2.334 0.939 0.543 0.971 0.696 CA 1.703 103 residues pruned to eliminate duplicates Z: 145 84.737 2.305 0.931 0.538 0.924 0.694 CB 1.655 145 residues pruned to eliminate duplicates Z: 36 24.100 2.111 0.671 0.388 0.943 0.514 CB 1.379 36 residues pruned to eliminate duplicates Z: 104 81.077 2.349 0.967 0.541 0.961 0.689 CB 1.728 104 residues pruned to eliminate duplicates Z: 144 83.449 2.267 0.977 0.502 0.951 0.580 CB 1.634 144 residues pruned to eliminate duplicates Z: 102 80.276 2.359 0.942 0.542 0.960 0.683 CB 1.742 102 residues pruned to eliminate duplicates Z: 120 74.436 2.281 0.836 0.516 0.933 0.639 CB 1.719 120 residues pruned to eliminate duplicates Z: 145 84.537 2.306 0.945 0.534 0.931 0.632 CB 1.633 145 residues pruned to eliminate duplicates Z: 102 81.033 2.345 0.963 0.531 0.970 0.663 CB 1.750 102 residues pruned to eliminate duplicates Z: 104 74.991 2.330 0.889 0.520 0.951 0.660 CA 1.730 104 residues pruned to eliminate duplicates Z: 47 28.085 2.110 0.726 0.352 0.913 0.565 CB 1.461 47 residues pruned to eliminate duplicates Z: 115 66.439 2.280 0.851 0.486 0.912 0.640 CB 1.639 115 residues pruned to eliminate duplicates Z: 145 81.616 2.287 0.869 0.538 0.924 0.660 CB 1.660 145 residues pruned to eliminate duplicates Z: 43 22.739 2.095 0.602 0.350 0.905 0.524 CB 1.359 43 residues pruned to eliminate duplicates Z: 122 73.045 2.263 0.892 0.500 0.917 0.579 CB 1.691 122 residues pruned to eliminate duplicates Z: 170 90.307 2.283 0.887 0.544 0.929 0.669 CB 1.662 167 residues pruned to eliminate duplicates Z: 6 5.418 1.836 0.594 0.406 0.800 0.400 CA 1.143 6 residues pruned to eliminate duplicates Z: 34 29.894 2.196 0.796 0.481 0.939 0.636 CB 1.432 34 residues pruned to eliminate duplicates Z: 135 84.800 2.317 0.914 0.553 0.933 0.672 CB 1.682 135 residues pruned to eliminate duplicates Z: 129 79.635 2.297 0.851 0.536 0.953 0.625 CB 1.676 129 residues pruned to eliminate duplicates Z: 130 78.714 2.284 0.844 0.538 0.930 0.682 CB 1.703 130 residues pruned to eliminate duplicates Z: 143 78.047 2.267 0.805 0.520 0.937 0.606 CB 1.676 143 residues pruned to eliminate duplicates Z: 95 85.495 2.369 1.020 0.578 0.979 0.670 CA 1.747 95 residues pruned to eliminate duplicates Z: 79 68.770 2.314 0.930 0.552 0.936 0.628 CA 1.772 79 residues pruned to eliminate duplicates Z: 104 80.405 2.358 0.901 0.570 0.961 0.650 CB 1.718 104 residues pruned to eliminate duplicates Z: 102 75.750 2.338 0.947 0.523 0.941 0.693 CB 1.721 102 residues pruned to eliminate duplicates Z: 144 85.221 2.296 0.952 0.542 0.937 0.650 CB 1.628 144 residues pruned to eliminate duplicates Z: 116 79.833 2.318 0.970 0.529 0.939 0.670 CB 1.687 116 residues pruned to eliminate duplicates Z: 106 74.811 2.320 0.865 0.532 0.952 0.676 CA 1.716 106 residues pruned to eliminate duplicates Z: 146 85.987 2.287 1.001 0.536 0.938 0.593 CB 1.606 146 residues pruned to eliminate duplicates Z: 146 85.927 2.291 0.919 0.535 0.945 0.607 CB 1.660 146 residues pruned to eliminate duplicates Z: 144 82.053 2.288 0.923 0.535 0.930 0.643 CB 1.620 144 residues pruned to eliminate duplicates Z: 105 79.741 2.345 0.916 0.551 0.952 0.663 CB 1.739 105 residues pruned to eliminate duplicates Z: 105 78.766 2.343 0.931 0.546 0.962 0.683 CB 1.698 105 residues pruned to eliminate duplicates Z: 144 85.685 2.302 0.909 0.544 0.923 0.629 CB 1.691 144 residues pruned to eliminate duplicates Z: 82 75.099 2.377 0.987 0.577 0.951 0.691 CA 1.725 82 residues pruned to eliminate duplicates Z: 115 79.156 2.322 0.962 0.541 0.930 0.623 CB 1.682 115 residues pruned to eliminate duplicates Z: 117 73.297 2.285 0.955 0.526 0.914 0.578 CB 1.625 117 residues pruned to eliminate duplicates Z: 119 78.983 2.309 0.958 0.540 0.932 0.686 CB 1.659 119 residues pruned to eliminate duplicates Z: 94 72.586 2.324 0.934 0.575 0.935 0.710 CB 1.665 94 residues pruned to eliminate duplicates Z: 108 75.460 2.318 0.911 0.552 0.944 0.682 CB 1.659 108 residues pruned to eliminate duplicates Z: 104 80.677 2.349 0.928 0.575 0.961 0.680 CB 1.699 104 residues pruned to eliminate duplicates Z: 146 82.130 2.293 0.877 0.554 0.931 0.586 CB 1.615 146 residues pruned to eliminate duplicates Z: 101 82.304 2.346 0.944 0.563 0.980 0.650 CB 1.733 101 residues pruned to eliminate duplicates Z: 102 76.061 2.297 0.970 0.561 0.921 0.663 CB 1.713 102 residues pruned to eliminate duplicates Z: 49 62.626 2.389 1.017 0.573 1.000 0.708 CA 1.748 49 residues pruned to eliminate duplicates Z: 105 78.762 2.346 0.909 0.565 0.942 0.721 CB 1.719 105 residues pruned to eliminate duplicates Z: 51 54.518 2.303 0.963 0.536 0.960 0.700 CA 1.716 51 residues pruned to eliminate duplicates Z: 117 75.498 2.301 0.874 0.526 0.940 0.724 CB 1.686 117 residues pruned to eliminate duplicates Z: 48 60.962 2.375 1.020 0.558 1.000 0.681 CA 1.752 48 residues pruned to eliminate duplicates Z: 50 58.268 2.328 1.042 0.549 0.959 0.714 CA 1.739 50 residues pruned to eliminate duplicates Z: 53 50.772 2.267 0.912 0.510 0.942 0.692 CA 1.707 53 residues pruned to eliminate duplicates Z: 50 62.490 2.338 1.172 0.563 0.959 0.694 CA 1.725 50 residues pruned to eliminate duplicates Z: 146 84.623 2.274 0.944 0.545 0.945 0.593 CB 1.610 146 residues pruned to eliminate duplicates Z: 109 84.702 2.323 0.969 0.570 0.954 0.630 CB 1.746 109 residues pruned to eliminate duplicates Z: 48 63.704 2.401 1.070 0.588 0.979 0.723 CA 1.755 48 residues pruned to eliminate duplicates Z: 55 57.779 2.274 1.084 0.551 0.944 0.648 CA 1.671 55 residues pruned to eliminate duplicates Z: 27 44.371 2.389 1.031 0.561 1.000 0.769 CA 1.690 27 residues pruned to eliminate duplicates Z: 54 51.360 2.308 0.951 0.508 0.906 0.717 CA 1.716 54 residues pruned to eliminate duplicates Z: 48 65.250 2.399 1.130 0.581 0.979 0.723 CA 1.761 48 residues pruned to eliminate duplicates Z: 102 79.823 2.356 0.937 0.540 0.960 0.624 CB 1.743 102 residues pruned to eliminate duplicates Z: 116 75.920 2.295 0.987 0.538 0.922 0.565 CB 1.622 116 residues pruned to eliminate duplicates Z: 56 51.197 2.198 1.089 0.483 0.927 0.582 CB 1.650 56 residues pruned to eliminate duplicates Z: 52 62.067 2.325 1.128 0.533 0.941 0.706 CA 1.806 52 residues pruned to eliminate duplicates Z: 49 63.645 2.360 1.190 0.548 0.938 0.667 CA 1.810 49 residues pruned to eliminate duplicates Z: 51 62.919 2.327 1.215 0.543 0.960 0.660 CA 1.724 51 residues pruned to eliminate duplicates Z: 143 92.120 2.301 1.025 0.556 0.951 0.627 CB 1.653 143 residues pruned to eliminate duplicates Z: 102 74.305 2.305 0.957 0.547 0.921 0.683 CB 1.701 102 residues pruned to eliminate duplicates Z: 148 87.459 2.257 1.029 0.554 0.939 0.599 CB 1.592 148 residues pruned to eliminate duplicates Z: 97 80.681 2.352 0.993 0.569 0.948 0.667 CB 1.732 97 residues pruned to eliminate duplicates Z: 48 67.008 2.401 1.163 0.580 0.979 0.766 CA 1.781 48 residues pruned to eliminate duplicates Z: 49 65.326 2.359 1.135 0.575 0.979 0.708 CA 1.778 49 residues pruned to eliminate duplicates Z: 53 61.407 2.272 1.152 0.547 0.942 0.596 CB 1.764 53 residues pruned to eliminate duplicates Z: 49 69.585 2.370 1.208 0.578 0.979 0.708 CA 1.818 49 residues pruned to eliminate duplicates Z: 74 69.646 2.277 0.959 0.565 0.959 0.753 CB 1.789 74 residues pruned to eliminate duplicates Z: 48 66.122 2.400 1.112 0.589 0.979 0.745 CA 1.786 48 residues pruned to eliminate duplicates Z: 142 85.197 2.284 0.967 0.538 0.936 0.610 CB 1.643 142 residues pruned to eliminate duplicates Z: 144 89.930 2.302 1.023 0.563 0.923 0.643 CB 1.646 144 residues pruned to eliminate duplicates Z: 52 56.116 2.329 1.004 0.550 0.922 0.686 CA 1.740 52 residues pruned to eliminate duplicates Z: 101 80.004 2.324 1.007 0.534 0.950 0.590 CB 1.746 101 residues pruned to eliminate duplicates Z: 142 88.494 2.297 0.992 0.553 0.929 0.645 CB 1.664 142 residues pruned to eliminate duplicates Z: 49 66.140 2.364 1.185 0.562 0.958 0.583 CA 1.817 49 residues pruned to eliminate duplicates Z: 51 64.910 2.342 1.246 0.554 0.940 0.660 CA 1.761 51 residues pruned to eliminate duplicates Z: 132 83.136 2.281 1.012 0.537 0.947 0.679 CB 1.612 132 residues pruned to eliminate duplicates Z: 48 64.280 2.401 1.059 0.581 0.979 0.766 CA 1.793 48 residues pruned to eliminate duplicates Z: 115 80.056 2.302 1.047 0.541 0.930 0.588 CB 1.644 115 residues pruned to eliminate duplicates Z: 81 61.276 2.204 0.903 0.533 0.913 0.663 CB 1.733 81 residues pruned to eliminate duplicates Z: 60 66.783 2.268 1.146 0.544 0.966 0.610 CB 1.770 60 residues pruned to eliminate duplicates Z: 53 58.989 2.263 1.052 0.538 0.981 0.654 CA 1.731 53 residues pruned to eliminate duplicates Z: 60 62.318 2.287 1.055 0.547 0.949 0.746 CB 1.737 60 residues pruned to eliminate duplicates Z: 77 60.202 2.246 0.891 0.542 0.908 0.645 CB 1.718 77 residues pruned to eliminate duplicates Z: 169 86.074 2.226 0.939 0.520 0.935 0.631 CB 1.614 168 residues pruned to eliminate duplicates Z: 6 5.863 1.643 0.472 0.377 1.000 0.600 CB 1.237 6 residues pruned to eliminate duplicates Z: 20 24.531 2.014 1.076 0.480 0.895 0.421 CB 1.535 32 residues pruned to eliminate duplicates Z: 12 17.574 2.084 0.930 0.594 0.909 0.636 CB 1.325 12 residues pruned to eliminate duplicates Z: 33 27.862 2.092 0.634 0.497 0.875 0.562 CB 1.652 33 residues pruned to eliminate duplicates Z: 36 24.143 2.055 0.497 0.488 0.857 0.514 CB 1.567 36 residues pruned to eliminate duplicates Z: 27 36.178 2.235 0.804 0.580 0.962 0.577 CB 1.695 28 residues pruned to eliminate duplicates Z: 14 26.292 2.111 0.617 0.754 1.000 0.846 CA 1.703 14 residues pruned to eliminate duplicates Z: 18 23.185 2.049 0.546 0.615 0.941 0.706 CB 1.690 18 residues pruned to eliminate duplicates Z: 18 30.903 2.181 0.630 0.646 1.000 0.706 CA 1.839 18 residues pruned to eliminate duplicates Z: 12 22.820 2.133 0.498 0.857 1.000 0.818 CA 1.587 12 residues pruned to eliminate duplicates Z: 17 28.297 2.190 0.618 0.660 0.938 0.688 CB 1.836 17 residues pruned to eliminate duplicates Z: 18 29.108 2.248 0.640 0.614 0.941 0.706 CA 1.825 18 residues pruned to eliminate duplicates Z: 17 27.760 2.132 0.618 0.659 1.000 0.750 CA 1.737 17 residues pruned to eliminate duplicates Z: 12 24.111 2.216 0.776 0.873 0.909 0.818 CA 1.480 12 residues pruned to eliminate duplicates Z: 22 20.599 1.989 0.410 0.559 0.905 0.571 CA 1.673 22 residues pruned to eliminate duplicates Z: 17 27.313 2.122 0.700 0.628 0.938 0.625 CB 1.790 17 residues pruned to eliminate duplicates Z: 18 26.416 2.157 0.874 0.624 0.824 0.588 CA 1.712 18 residues pruned to eliminate duplicates Z: 17 30.338 2.184 0.720 0.708 0.938 0.688 CB 1.783 17 residues pruned to eliminate duplicates Z: 17 30.364 2.194 0.662 0.726 0.938 0.688 CA 1.812 17 residues pruned to eliminate duplicates Z: 38 22.867 1.975 0.513 0.524 0.892 0.595 CB 1.377 44 residues pruned to eliminate duplicates Z: 7 5.979 1.593 0.483 0.482 1.000 0.667 CB 1.052 7 residues pruned to eliminate duplicates Z: 33 21.405 1.926 0.660 0.447 0.906 0.656 CB 1.380 33 residues pruned to eliminate duplicates Z: 15 7.102 1.754 0.432 0.225 0.786 0.500 CB 1.326 15 residues pruned to eliminate duplicates Z: 14 5.047 1.665 0.292 0.253 0.769 0.308 CB 1.123 14 residues pruned to eliminate duplicates Z: 16 7.831 1.768 0.517 0.344 0.800 0.333 CB 1.117 15 residues pruned to eliminate duplicates Z: 9 4.767 1.596 0.343 0.473 0.875 0.500 CB 0.923 9 residues pruned to eliminate duplicates Z: 15 6.445 1.750 0.588 0.281 0.786 0.643 CB 1.010 15 residues pruned to eliminate duplicates Z: 37 26.536 2.073 0.600 0.462 0.889 0.528 CB 1.559 37 residues pruned to eliminate duplicates Z: 38 25.864 2.037 0.644 0.486 0.892 0.649 CB 1.443 38 residues pruned to eliminate duplicates Z: 37 30.536 2.071 0.694 0.517 0.944 0.639 CB 1.510 37 residues pruned to eliminate duplicates Z: 76 79.680 2.329 1.066 0.619 0.960 0.693 CB 1.780 76 residues pruned to eliminate duplicates Z: 76 75.769 2.327 0.996 0.613 0.960 0.640 CB 1.762 76 residues pruned to eliminate duplicates Z: 73 77.027 2.330 0.970 0.633 0.972 0.694 CA 1.796 73 residues pruned to eliminate duplicates Z: 84 69.656 2.234 1.008 0.593 0.940 0.614 CB 1.659 93 residues pruned to eliminate duplicates Z: 74 70.915 2.324 0.884 0.627 0.945 0.699 CA 1.779 74 residues pruned to eliminate duplicates Z: 76 79.172 2.327 1.050 0.626 0.973 0.720 CB 1.749 76 residues pruned to eliminate duplicates Z: 83 76.728 2.270 1.060 0.622 0.951 0.768 CB 1.697 83 residues pruned to eliminate duplicates Z: 6 4.188 1.795 0.322 0.437 1.000 1.000 CA 0.842 6 residues pruned to eliminate duplicates Z: 81 69.150 2.266 0.963 0.577 0.938 0.675 CB 1.721 81 residues pruned to eliminate duplicates Z: 77 70.833 2.310 0.957 0.603 0.921 0.658 CB 1.769 77 residues pruned to eliminate duplicates Z: 27 49.276 2.391 0.959 0.760 0.923 0.769 CB 1.773 27 residues pruned to eliminate duplicates Z: 82 63.266 2.229 0.912 0.579 0.926 0.630 CB 1.651 82 residues pruned to eliminate duplicates Z: 76 73.682 2.325 0.894 0.636 0.960 0.707 CB 1.771 76 residues pruned to eliminate duplicates Z: 76 75.733 2.335 0.984 0.633 0.947 0.653 CB 1.760 76 residues pruned to eliminate duplicates Z: 76 70.403 2.330 0.871 0.617 0.933 0.640 CB 1.788 76 residues pruned to eliminate duplicates Z: 28 44.475 2.286 1.102 0.727 0.889 0.667 CB 1.634 28 residues pruned to eliminate duplicates Z: 93 67.999 2.250 0.933 0.577 0.913 0.630 CB 1.657 93 residues pruned to eliminate duplicates Z: 83 64.596 2.259 0.944 0.576 0.902 0.585 CB 1.673 83 residues pruned to eliminate duplicates Z: 76 79.394 2.330 1.019 0.623 0.973 0.640 CB 1.783 76 residues pruned to eliminate duplicates Z: 76 74.437 2.318 1.010 0.626 0.947 0.653 CB 1.731 76 residues pruned to eliminate duplicates Z: 76 70.792 2.285 1.024 0.611 0.920 0.533 CB 1.729 76 residues pruned to eliminate duplicates Z: 77 77.836 2.318 1.028 0.624 0.961 0.645 CB 1.759 77 residues pruned to eliminate duplicates Z: 75 80.849 2.318 1.108 0.633 0.946 0.662 CB 1.795 75 residues pruned to eliminate duplicates Z: 76 74.783 2.315 1.028 0.620 0.933 0.560 CB 1.760 76 residues pruned to eliminate duplicates Z: 77 69.397 2.313 0.925 0.601 0.921 0.645 CB 1.762 77 residues pruned to eliminate duplicates Z: 76 80.878 2.317 1.049 0.634 0.973 0.573 CB 1.782 76 residues pruned to eliminate duplicates Z: 75 73.463 2.297 1.016 0.617 0.932 0.622 CB 1.771 75 residues pruned to eliminate duplicates Z: 75 76.345 2.329 1.012 0.624 0.946 0.703 CB 1.781 75 residues pruned to eliminate duplicates Z: 55 50.246 2.195 0.911 0.527 0.944 0.648 CB 1.681 55 residues pruned to eliminate duplicates Z: 53 55.591 2.245 0.975 0.551 0.942 0.654 CB 1.756 53 residues pruned to eliminate duplicates Z: 87 68.915 2.264 1.002 0.577 0.919 0.581 CB 1.658 87 residues pruned to eliminate duplicates Z: 79 71.441 2.266 1.000 0.598 0.949 0.615 CB 1.713 79 residues pruned to eliminate duplicates Z: 51 63.038 2.284 1.062 0.552 1.000 0.680 CB 1.799 51 residues pruned to eliminate duplicates Z: 75 74.683 2.278 1.034 0.593 0.959 0.649 CB 1.787 75 residues pruned to eliminate duplicates Z: 76 78.890 2.312 1.057 0.628 0.960 0.627 CB 1.769 76 residues pruned to eliminate duplicates Z: 74 67.524 2.268 0.950 0.575 0.973 0.671 CB 1.711 74 residues pruned to eliminate duplicates Z: 77 75.157 2.313 0.988 0.621 0.961 0.658 CB 1.741 77 residues pruned to eliminate duplicates Z: 57 50.357 2.205 0.869 0.501 0.964 0.554 CB 1.691 57 residues pruned to eliminate duplicates Z: 76 68.712 2.287 0.924 0.594 0.947 0.587 CB 1.741 76 residues pruned to eliminate duplicates Z: 49 58.146 2.256 0.980 0.579 0.979 0.646 CA 1.779 49 residues pruned to eliminate duplicates Z: 50 59.500 2.282 0.981 0.564 0.980 0.633 CB 1.804 50 residues pruned to eliminate duplicates Z: 48 57.653 2.277 1.035 0.560 0.979 0.660 CA 1.750 48 residues pruned to eliminate duplicates Z: 87 72.449 2.279 0.993 0.598 0.942 0.640 CB 1.664 87 residues pruned to eliminate duplicates Z: 84 69.565 2.270 0.990 0.590 0.940 0.602 CB 1.650 84 residues pruned to eliminate duplicates Z: 77 74.619 2.293 1.025 0.626 0.921 0.592 CB 1.778 77 residues pruned to eliminate duplicates Z: 84 72.254 2.281 1.053 0.605 0.916 0.542 CB 1.674 84 residues pruned to eliminate duplicates Z: 49 58.653 2.290 1.021 0.558 0.958 0.625 CA 1.805 49 residues pruned to eliminate duplicates Z: 77 75.677 2.299 1.063 0.629 0.934 0.684 CB 1.734 77 residues pruned to eliminate duplicates Z: 59 49.185 2.170 0.877 0.533 0.931 0.690 CB 1.648 59 residues pruned to eliminate duplicates Z: 50 57.387 2.266 0.950 0.557 0.980 0.592 CB 1.791 50 residues pruned to eliminate duplicates Z: 51 58.143 2.275 1.033 0.562 0.960 0.600 CB 1.744 51 residues pruned to eliminate duplicates Z: 79 67.700 2.237 1.082 0.576 0.910 0.603 CB 1.681 79 residues pruned to eliminate duplicates Z: 50 55.519 2.264 0.925 0.579 1.000 0.612 CB 1.687 50 residues pruned to eliminate duplicates Z: 52 53.303 2.240 0.941 0.527 0.980 0.490 CB 1.705 52 residues pruned to eliminate duplicates Z: 54 54.476 2.218 0.993 0.513 0.943 0.604 CB 1.772 54 residues pruned to eliminate duplicates Z: 54 50.034 2.227 0.885 0.507 0.925 0.585 CA 1.759 54 residues pruned to eliminate duplicates Z: 76 75.483 2.305 1.019 0.615 0.947 0.560 CB 1.774 76 residues pruned to eliminate duplicates Z: 76 65.670 2.249 0.897 0.598 0.933 0.680 CB 1.734 76 residues pruned to eliminate duplicates Z: 48 60.583 2.282 1.033 0.574 0.979 0.596 CA 1.813 48 residues pruned to eliminate duplicates Z: 96 66.602 2.182 0.920 0.564 0.926 0.600 CB 1.654 96 residues pruned to eliminate duplicates Z: 6 4.770 1.429 0.505 0.360 1.000 0.400 CB 1.154 6 residues pruned to eliminate duplicates Z: 77 73.310 2.319 1.002 0.600 0.934 0.684 CB 1.762 77 residues pruned to eliminate duplicates Z: 51 58.535 2.264 1.021 0.543 0.980 0.560 CB 1.769 51 residues pruned to eliminate duplicates Z: 75 71.985 2.276 0.990 0.597 0.932 0.622 CB 1.807 75 residues pruned to eliminate duplicates Z: 51 57.003 2.263 0.979 0.547 0.980 0.560 CB 1.754 51 residues pruned to eliminate duplicates Z: 68 71.979 2.339 1.049 0.603 0.955 0.687 CB 1.741 68 residues pruned to eliminate duplicates Z: 75 73.426 2.303 1.003 0.606 0.932 0.676 CA 1.794 75 residues pruned to eliminate duplicates Z: 51 57.963 2.272 0.966 0.555 0.980 0.720 CB 1.775 51 residues pruned to eliminate duplicates Z: 52 57.621 2.273 1.011 0.561 0.941 0.608 CB 1.767 52 residues pruned to eliminate duplicates Z: 74 80.389 2.307 1.095 0.626 0.959 0.630 CB 1.803 74 residues pruned to eliminate duplicates Z: 53 52.396 2.205 0.914 0.557 0.962 0.654 CB 1.694 53 residues pruned to eliminate duplicates Z: 75 79.596 2.301 1.053 0.611 0.973 0.676 CB 1.812 75 residues pruned to eliminate duplicates Z: 75 71.668 2.270 1.030 0.594 0.932 0.635 CB 1.773 75 residues pruned to eliminate duplicates Z: 53 57.013 2.236 1.011 0.554 0.942 0.635 CB 1.770 53 residues pruned to eliminate duplicates Z: 87 67.649 2.234 0.997 0.564 0.907 0.523 CB 1.695 87 residues pruned to eliminate duplicates Z: 51 43.834 2.169 0.875 0.533 0.940 0.600 CB 1.570 51 residues pruned to eliminate duplicates Z: 74 49.077 2.117 0.888 0.551 0.904 0.671 CB 1.512 74 residues pruned to eliminate duplicates Z: 87 74.342 2.282 1.031 0.608 0.942 0.663 CB 1.657 87 residues pruned to eliminate duplicates Z: 11 14.286 2.052 0.744 0.587 0.900 0.600 CB 1.291 11 residues pruned to eliminate duplicates Z: 52 44.548 2.144 0.965 0.527 0.922 0.569 CB 1.565 52 residues pruned to eliminate duplicates Z: 24 18.527 1.814 0.668 0.573 0.913 0.565 CB 1.303 24 residues pruned to eliminate duplicates Z: 21 10.400 1.750 0.515 0.354 0.850 0.450 CB 1.208 21 residues pruned to eliminate duplicates Z: 15 10.622 1.864 0.794 0.478 0.786 0.500 CB 1.104 15 residues pruned to eliminate duplicates Z: 23 15.963 1.883 0.467 0.565 0.909 0.545 CB 1.273 22 residues pruned to eliminate duplicates Z: 13 12.704 1.639 0.495 0.740 1.000 0.833 CB 1.207 13 residues pruned to eliminate duplicates Z: 23 20.589 1.853 0.779 0.645 0.909 0.682 CB 1.279 23 residues pruned to eliminate duplicates Z: 10 11.676 1.668 0.483 0.851 1.000 0.889 CA 1.165 11 residues pruned to eliminate duplicates Z: 11 14.740 1.618 0.659 0.861 1.000 0.800 CA 1.276 10 residues pruned to eliminate duplicates Z: 11 10.017 1.607 0.405 0.867 0.900 0.700 CA 1.140 11 residues pruned to eliminate duplicates Z: 21 11.375 1.564 0.503 0.608 0.900 0.450 CB 1.085 13 residues pruned to eliminate duplicates Z: 11 12.173 1.627 0.460 0.831 1.000 0.800 CA 1.218 11 residues pruned to eliminate duplicates Z: 15 11.926 1.560 0.558 0.644 0.857 0.714 N 1.337 15 residues pruned to eliminate duplicates Z: 17 7.247 1.581 0.510 0.436 0.750 0.438 CB 1.081 17 residues pruned to eliminate duplicates Z: 23 17.342 1.647 0.596 0.669 0.864 0.682 CA 1.394 23 residues pruned to eliminate duplicates 327 residues left after pruning, divided into chains as follows: A: 19 B: 19 C: 6 D: 184 E: 99 CC for partial structure against native data = 43.14 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.601, Connect. = 0.730 for dens.mod. cycle 1 = 0.300, Contrast = 0.676, Connect. = 0.756 for dens.mod. cycle 2 = 0.300, Contrast = 0.793, Connect. = 0.783 for dens.mod. cycle 3 = 0.300, Contrast = 0.800, Connect. = 0.783 for dens.mod. cycle 4 = 0.300, Contrast = 0.807, Connect. = 0.784 for dens.mod. cycle 5 = 0.300, Contrast = 0.806, Connect. = 0.785 for dens.mod. cycle 6 = 0.300, Contrast = 0.807, Connect. = 0.786 for dens.mod. cycle 7 = 0.300, Contrast = 0.804, Connect. = 0.787 for dens.mod. cycle 8 = 0.300, Contrast = 0.803, Connect. = 0.788 for dens.mod. cycle 9 = 0.300, Contrast = 0.800, Connect. = 0.788 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1846 peaks > 0.5 sigma used to seed fragment search Space for about 634 unique residues taking solvent into account 443 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 36.423 2.288 1.154 0.872 0.938 0.875 CA 1.436 B: 18 32.932 2.197 0.661 0.900 0.941 0.706 CA 1.660 18 residues pruned to eliminate duplicates C: 15 34.672 2.416 0.887 0.896 0.857 0.786 CA 1.698 D: 135 81.383 2.261 0.941 0.539 0.925 0.642 CB 1.667 15 residues pruned to eliminate duplicates E: 15 38.510 2.393 0.972 0.882 0.929 0.786 CA 1.700 16 residues pruned to eliminate duplicates F: 15 42.010 2.404 0.915 0.931 1.000 0.786 CA 1.704 15 residues pruned to eliminate duplicates G: 17 38.384 2.272 1.035 0.858 1.000 0.875 CA 1.528 16 residues pruned to eliminate duplicates H: 19 40.452 2.176 0.936 0.916 1.000 0.889 CB 1.598 I: 17 33.514 2.297 0.985 0.859 0.938 0.750 CA 1.443 17 residues pruned to eliminate duplicates J: 18 36.952 2.328 0.793 0.905 1.000 0.941 CA 1.528 18 residues pruned to eliminate duplicates K: 17 39.525 2.245 1.321 0.853 0.938 0.812 CA 1.495 17 residues pruned to eliminate duplicates L: 19 30.290 2.181 0.523 0.910 1.000 0.778 CA 1.525 19 residues pruned to eliminate duplicates M: 19 37.850 2.163 0.805 0.905 1.000 0.833 CA 1.626 19 residues pruned to eliminate duplicates N: 91 74.362 2.325 0.910 0.576 0.978 0.733 CA 1.678 91 residues pruned to eliminate duplicates O: 17 35.081 2.221 0.630 0.923 1.000 0.938 CA 1.702 17 residues pruned to eliminate duplicates P: 19 36.613 2.229 0.976 0.859 1.000 0.556 CB 1.442 19 residues pruned to eliminate duplicates Q: 15 44.490 2.447 1.023 0.886 1.000 0.571 CA 1.732 15 residues pruned to eliminate duplicates R: 72 47.492 2.223 0.795 0.485 0.915 0.577 CB 1.566 41 residues pruned to eliminate duplicates S: 12 27.191 2.176 0.712 0.915 1.000 0.909 CA 1.555 12 residues pruned to eliminate duplicates T: 15 45.055 2.431 1.038 0.925 1.000 0.857 CA 1.706 15 residues pruned to eliminate duplicates U: 12 32.709 2.238 0.784 0.917 1.000 0.727 CA 1.742 12 residues pruned to eliminate duplicates V: 15 39.584 2.434 1.021 0.916 0.857 0.714 CA 1.772 15 residues pruned to eliminate duplicates W: 12 22.786 2.110 0.664 0.841 0.909 0.818 CA 1.606 12 residues pruned to eliminate duplicates X: 14 18.876 2.046 0.319 0.869 1.000 0.846 CA 1.417 14 residues pruned to eliminate duplicates Y: 145 85.918 2.273 0.962 0.545 0.944 0.681 CB 1.627 135 residues pruned to eliminate duplicates Z: 12 25.399 2.147 0.531 0.928 1.000 0.909 CA 1.632 12 residues pruned to eliminate duplicates Z: 55 42.765 2.218 0.877 0.521 0.926 0.667 CB 1.478 56 residues pruned to eliminate duplicates Z: 16 50.294 2.376 1.446 0.908 1.000 0.800 CA 1.587 17 residues pruned to eliminate duplicates Z: 78 67.384 2.278 0.902 0.598 0.922 0.688 CB 1.750 35 residues pruned to eliminate duplicates Z: 15 40.648 2.389 1.167 0.898 0.929 0.643 CA 1.617 15 residues pruned to eliminate duplicates Z: 19 30.969 2.237 0.600 0.874 1.000 0.889 CA 1.485 19 residues pruned to eliminate duplicates Z: 18 36.065 2.164 0.699 0.882 1.000 0.765 CA 1.723 18 residues pruned to eliminate duplicates Z: 16 38.909 2.349 1.071 0.849 0.933 0.800 CA 1.640 16 residues pruned to eliminate duplicates Z: 17 40.254 2.264 1.100 0.875 1.000 0.812 CA 1.539 17 residues pruned to eliminate duplicates Z: 19 32.940 2.254 0.740 0.864 1.000 0.722 CA 1.451 19 residues pruned to eliminate duplicates Z: 78 70.945 2.328 0.953 0.600 0.922 0.675 CB 1.752 78 residues pruned to eliminate duplicates Z: 17 31.256 2.288 0.976 0.809 0.938 0.875 CA 1.408 17 residues pruned to eliminate duplicates Z: 76 71.921 2.324 0.887 0.610 0.960 0.653 CB 1.777 78 residues pruned to eliminate duplicates Z: 15 40.777 2.422 0.844 0.927 1.000 0.786 CA 1.710 15 residues pruned to eliminate duplicates Z: 16 36.834 2.454 0.928 0.858 0.933 0.733 CA 1.586 16 residues pruned to eliminate duplicates Z: 17 42.266 2.302 1.134 0.897 1.000 0.750 CA 1.540 17 residues pruned to eliminate duplicates Z: 15 49.693 2.426 1.470 0.905 0.857 0.714 CA 1.841 15 residues pruned to eliminate duplicates Z: 16 42.869 2.355 1.386 0.912 0.867 0.600 CA 1.609 16 residues pruned to eliminate duplicates Z: 17 30.748 2.329 0.642 0.907 1.000 0.812 CA 1.428 17 residues pruned to eliminate duplicates Z: 16 35.142 2.326 0.911 0.904 0.933 0.800 CA 1.558 16 residues pruned to eliminate duplicates Z: 18 32.778 2.295 0.666 0.916 1.000 1.000 CA 1.468 18 residues pruned to eliminate duplicates Z: 105 73.224 2.316 0.878 0.535 0.933 0.683 CB 1.711 105 residues pruned to eliminate duplicates Z: 20 34.082 2.045 0.825 0.908 0.947 0.895 CB 1.571 Z: 49 65.979 2.345 1.209 0.581 0.958 0.812 CA 1.775 49 residues pruned to eliminate duplicates Z: 76 64.129 2.276 1.033 0.555 0.893 0.520 CB 1.699 76 residues pruned to eliminate duplicates Z: 19 35.437 2.140 0.952 0.901 1.000 0.833 CB 1.427 Z: 83 70.014 2.270 0.986 0.599 0.939 0.622 CB 1.662 83 residues pruned to eliminate duplicates Z: 76 75.769 2.324 1.013 0.618 0.960 0.653 CB 1.742 76 residues pruned to eliminate duplicates Z: 54 52.438 2.233 1.051 0.534 0.925 0.660 CB 1.645 54 residues pruned to eliminate duplicates Z: 20 28.909 2.071 0.453 0.885 1.000 0.895 CA 1.591 20 residues pruned to eliminate duplicates Z: 56 54.332 2.198 0.983 0.537 0.964 0.673 CB 1.682 56 residues pruned to eliminate duplicates Z: 18 34.836 2.160 0.788 0.925 1.000 0.882 CB 1.535 19 residues pruned to eliminate duplicates Z: 133 76.766 2.260 0.930 0.539 0.902 0.667 CB 1.636 133 residues pruned to eliminate duplicates Z: 171 88.262 2.272 0.901 0.544 0.929 0.659 CB 1.616 171 residues pruned to eliminate duplicates Z: 82 69.553 2.274 0.993 0.588 0.951 0.593 CB 1.648 82 residues pruned to eliminate duplicates Z: 94 66.476 2.226 0.931 0.569 0.892 0.613 CB 1.680 76 residues pruned to eliminate duplicates Z: 19 38.945 2.256 1.059 0.871 1.000 0.500 CB 1.441 19 residues pruned to eliminate duplicates Z: 18 44.783 2.317 1.083 0.908 1.000 0.471 CA 1.599 18 residues pruned to eliminate duplicates Z: 19 32.129 2.190 0.634 0.907 0.944 0.611 CA 1.593 19 residues pruned to eliminate duplicates Z: 19 34.467 2.155 0.898 0.894 0.944 0.889 CB 1.509 19 residues pruned to eliminate duplicates Z: 17 42.417 2.323 0.853 0.901 1.000 0.812 CA 1.758 17 residues pruned to eliminate duplicates Z: 19 25.102 2.092 0.510 0.871 0.944 0.833 CA 1.447 19 residues pruned to eliminate duplicates Z: 104 73.123 2.318 0.870 0.536 0.942 0.650 CB 1.703 104 residues pruned to eliminate duplicates Z: 16 36.311 2.360 0.810 0.948 1.000 1.000 CA 1.516 16 residues pruned to eliminate duplicates Z: 105 74.604 2.255 0.892 0.568 0.923 0.683 CB 1.739 105 residues pruned to eliminate duplicates Z: 19 36.551 2.102 0.916 0.888 1.000 0.722 CB 1.540 19 residues pruned to eliminate duplicates Z: 27 31.951 2.186 0.791 0.615 0.846 0.769 CB 1.697 27 residues pruned to eliminate duplicates Z: 53 52.663 2.239 0.977 0.549 0.942 0.596 CB 1.670 53 residues pruned to eliminate duplicates Z: 12 31.018 2.133 0.935 0.862 1.000 0.636 CA 1.664 12 residues pruned to eliminate duplicates Z: 147 71.344 2.209 0.908 0.498 0.904 0.603 CB 1.553 147 residues pruned to eliminate duplicates Z: 13 22.924 2.177 0.380 0.910 1.000 1.000 CA 1.563 13 residues pruned to eliminate duplicates Z: 15 49.872 2.481 1.269 0.920 0.929 0.500 CA 1.796 15 residues pruned to eliminate duplicates Z: 18 37.583 2.190 0.889 0.923 1.000 0.765 CB 1.549 19 residues pruned to eliminate duplicates Z: 58 35.263 2.165 0.827 0.490 0.860 0.596 CB 1.388 58 residues pruned to eliminate duplicates Z: 9 13.548 2.124 0.321 0.782 1.000 0.500 CA 1.332 9 residues pruned to eliminate duplicates Z: 12 31.491 2.199 0.815 0.926 1.000 0.909 CB 1.668 12 residues pruned to eliminate duplicates Z: 69 64.761 2.203 1.106 0.545 0.926 0.544 CB 1.748 69 residues pruned to eliminate duplicates Z: 134 84.949 2.265 1.017 0.544 0.925 0.579 CB 1.670 134 residues pruned to eliminate duplicates Z: 19 38.974 2.268 0.981 0.855 1.000 0.611 CB 1.509 19 residues pruned to eliminate duplicates Z: 16 52.038 2.371 1.389 0.905 1.000 0.933 CA 1.688 16 residues pruned to eliminate duplicates Z: 143 85.121 2.279 0.956 0.540 0.937 0.606 CB 1.645 143 residues pruned to eliminate duplicates Z: 87 65.063 2.238 0.946 0.555 0.930 0.593 CB 1.640 87 residues pruned to eliminate duplicates Z: 26 33.512 2.123 0.738 0.690 0.920 0.680 CB 1.659 26 residues pruned to eliminate duplicates Z: 15 39.528 2.400 0.897 0.947 1.000 1.000 CA 1.603 15 residues pruned to eliminate duplicates Z: 17 49.838 2.291 1.152 0.935 1.000 0.812 CA 1.762 17 residues pruned to eliminate duplicates Z: 13 24.477 2.153 0.585 0.893 1.000 0.917 CB 1.487 13 residues pruned to eliminate duplicates Z: 16 11.419 1.953 0.410 0.384 0.933 0.533 CB 1.297 16 residues pruned to eliminate duplicates Z: 14 29.942 2.013 0.800 0.914 1.000 0.692 CB 1.621 14 residues pruned to eliminate duplicates Z: 57 37.949 2.157 0.717 0.525 0.911 0.571 CB 1.466 57 residues pruned to eliminate duplicates Z: 32 31.663 2.262 0.799 0.582 0.774 0.613 CB 1.668 32 residues pruned to eliminate duplicates Z: 19 34.661 2.247 0.819 0.864 1.000 0.778 CB 1.465 19 residues pruned to eliminate duplicates Z: 19 32.891 2.076 0.993 0.911 0.889 0.833 CB 1.494 18 residues pruned to eliminate duplicates Z: 23 17.202 1.867 0.681 0.588 0.818 0.591 CB 1.313 19 residues pruned to eliminate duplicates Z: 11 18.382 1.904 1.035 0.662 0.900 0.700 CB 1.435 11 residues pruned to eliminate duplicates Z: 49 53.223 2.245 0.933 0.582 0.958 0.667 CA 1.707 49 residues pruned to eliminate duplicates Z: 26 31.178 2.173 0.753 0.612 0.880 0.640 CB 1.673 26 residues pruned to eliminate duplicates Z: 56 45.414 2.184 0.816 0.500 0.945 0.582 CB 1.633 56 residues pruned to eliminate duplicates Z: 38 49.610 2.202 1.154 0.581 0.973 0.568 CB 1.636 38 residues pruned to eliminate duplicates Z: 17 43.612 2.408 0.987 0.921 1.000 0.812 CA 1.603 17 residues pruned to eliminate duplicates Z: 19 34.468 2.086 0.799 0.914 1.000 0.944 CB 1.531 19 residues pruned to eliminate duplicates Z: 23 17.733 1.711 0.706 0.594 0.864 0.682 CA 1.371 21 residues pruned to eliminate duplicates Z: 14 26.431 1.885 0.954 0.815 1.000 0.538 CB 1.514 14 residues pruned to eliminate duplicates Z: 18 33.438 2.117 0.949 0.929 1.000 0.765 CB 1.376 19 residues pruned to eliminate duplicates Z: 19 35.388 2.141 0.758 0.900 1.000 0.889 CB 1.583 19 residues pruned to eliminate duplicates Z: 18 41.744 2.225 1.038 0.938 1.000 0.882 CA 1.553 18 residues pruned to eliminate duplicates Z: 135 86.591 2.302 0.969 0.542 0.940 0.694 CB 1.685 135 residues pruned to eliminate duplicates Z: 19 39.642 2.151 0.965 0.905 1.000 0.722 CA 1.573 19 residues pruned to eliminate duplicates Z: 15 16.252 1.916 0.920 0.520 0.786 0.571 CB 1.473 15 residues pruned to eliminate duplicates Z: 16 44.824 2.288 1.087 0.915 1.000 0.867 CA 1.713 16 residues pruned to eliminate duplicates Z: 45 55.692 2.239 0.985 0.579 1.000 0.705 CA 1.752 45 residues pruned to eliminate duplicates Z: 20 33.062 2.099 0.778 0.901 0.947 0.895 CB 1.532 20 residues pruned to eliminate duplicates Z: 31 29.805 2.151 0.789 0.559 0.933 0.567 CB 1.431 31 residues pruned to eliminate duplicates Z: 12 19.407 2.094 0.368 0.815 1.000 0.727 CA 1.554 12 residues pruned to eliminate duplicates Z: 13 29.096 2.194 0.814 0.876 1.000 0.583 CB 1.533 13 residues pruned to eliminate duplicates Z: 19 31.304 2.138 0.840 0.903 0.889 0.889 CB 1.504 19 residues pruned to eliminate duplicates Z: 16 13.656 1.569 0.700 0.610 0.933 0.667 CB 1.276 15 residues pruned to eliminate duplicates Z: 102 70.190 2.287 0.922 0.524 0.931 0.634 CB 1.668 102 residues pruned to eliminate duplicates Z: 13 26.386 2.141 1.016 0.870 0.833 0.750 CA 1.546 13 residues pruned to eliminate duplicates Z: 19 38.401 2.262 1.008 0.839 1.000 0.611 CB 1.488 19 residues pruned to eliminate duplicates Z: 19 35.421 2.157 1.068 0.899 0.944 0.889 CB 1.416 18 residues pruned to eliminate duplicates Z: 19 31.950 2.149 0.742 0.901 1.000 0.889 CB 1.436 19 residues pruned to eliminate duplicates Z: 26 17.906 1.765 0.724 0.588 0.920 0.560 CB 1.176 26 residues pruned to eliminate duplicates Z: 17 32.123 2.163 0.921 0.911 1.000 0.750 CB 1.370 17 residues pruned to eliminate duplicates Z: 17 45.665 2.249 1.063 0.922 1.000 0.750 CA 1.730 17 residues pruned to eliminate duplicates Z: 20 22.556 2.014 0.598 0.886 0.895 0.579 CB 1.297 20 residues pruned to eliminate duplicates Z: 16 49.609 2.419 1.336 0.878 1.000 0.600 CA 1.646 16 residues pruned to eliminate duplicates Z: 12 20.632 2.165 0.346 0.904 1.000 0.818 CA 1.521 12 residues pruned to eliminate duplicates Z: 102 58.689 2.199 0.905 0.539 0.911 0.604 CB 1.474 102 residues pruned to eliminate duplicates Z: 10 12.761 1.962 1.043 0.637 0.778 0.667 CB 1.200 10 residues pruned to eliminate duplicates Z: 13 27.762 2.156 0.989 0.911 1.000 0.500 CB 1.325 13 residues pruned to eliminate duplicates Z: 17 36.336 2.266 0.889 0.901 1.000 0.750 CA 1.514 17 residues pruned to eliminate duplicates Z: 99 69.565 2.229 0.856 0.601 0.918 0.622 CB 1.680 99 residues pruned to eliminate duplicates Z: 9 18.733 2.205 0.775 0.544 1.000 0.750 CB 1.620 9 residues pruned to eliminate duplicates Z: 57 53.270 2.189 0.962 0.555 0.964 0.643 CB 1.629 57 residues pruned to eliminate duplicates Z: 20 31.766 2.030 0.801 0.906 0.947 0.895 CB 1.497 20 residues pruned to eliminate duplicates Z: 58 40.616 2.174 0.896 0.507 0.930 0.544 CB 1.394 57 residues pruned to eliminate duplicates Z: 27 27.402 2.148 0.810 0.582 0.769 0.615 CB 1.662 27 residues pruned to eliminate duplicates Z: 76 70.843 2.264 0.913 0.591 0.973 0.667 CB 1.777 76 residues pruned to eliminate duplicates Z: 35 33.598 2.181 0.814 0.586 0.882 0.559 CB 1.521 35 residues pruned to eliminate duplicates Z: 19 36.151 2.077 1.060 0.895 1.000 0.778 CB 1.428 18 residues pruned to eliminate duplicates Z: 18 28.248 2.122 0.797 0.893 0.941 0.706 CB 1.370 18 residues pruned to eliminate duplicates Z: 18 29.670 2.109 1.007 0.916 0.882 0.588 CB 1.361 18 residues pruned to eliminate duplicates Z: 12 23.807 2.125 0.494 0.889 1.000 0.909 CA 1.628 12 residues pruned to eliminate duplicates Z: 23 14.000 1.764 0.730 0.584 0.818 0.591 CB 1.102 23 residues pruned to eliminate duplicates Z: 115 75.196 2.300 0.915 0.515 0.939 0.667 CB 1.678 115 residues pruned to eliminate duplicates Z: 116 70.169 2.266 0.864 0.490 0.922 0.626 CB 1.697 116 residues pruned to eliminate duplicates Z: 152 74.373 2.198 0.877 0.505 0.907 0.603 CB 1.608 152 residues pruned to eliminate duplicates Z: 12 25.140 2.121 0.707 0.876 0.909 0.636 CA 1.674 12 residues pruned to eliminate duplicates Z: 19 28.646 2.240 0.560 0.848 1.000 0.833 CA 1.434 19 residues pruned to eliminate duplicates Z: 17 20.861 2.112 0.337 0.673 0.875 0.688 CA 1.799 17 residues pruned to eliminate duplicates Z: 6 8.535 1.702 0.752 0.556 1.000 0.400 CA 1.212 6 residues pruned to eliminate duplicates Z: 19 31.838 2.094 1.097 0.900 0.944 0.556 CB 1.292 19 residues pruned to eliminate duplicates Z: 19 33.397 2.088 0.746 0.921 1.000 1.000 CB 1.519 19 residues pruned to eliminate duplicates Z: 10 14.349 1.825 0.880 0.657 1.000 0.778 CB 1.205 Z: 51 55.118 2.257 0.912 0.565 0.960 0.680 CB 1.767 51 residues pruned to eliminate duplicates Z: 57 39.883 2.169 0.931 0.509 0.893 0.607 CB 1.413 57 residues pruned to eliminate duplicates Z: 18 29.167 2.216 0.578 0.879 0.941 0.765 CA 1.558 18 residues pruned to eliminate duplicates Z: 104 71.933 2.288 0.888 0.511 0.942 0.660 CB 1.722 104 residues pruned to eliminate duplicates Z: 38 25.457 1.957 0.685 0.533 0.946 0.622 CB 1.298 38 residues pruned to eliminate duplicates Z: 31 28.940 2.072 0.727 0.532 0.900 0.667 CB 1.590 31 residues pruned to eliminate duplicates Z: 47 26.974 2.084 0.692 0.397 0.913 0.609 CB 1.377 47 residues pruned to eliminate duplicates Z: 8 2.788 1.593 0.538 0.203 0.714 0.571 CA 0.857 Z: 12 26.352 2.110 0.690 0.887 1.000 0.364 CA 1.607 12 residues pruned to eliminate duplicates Z: 16 34.579 2.314 0.910 0.865 1.000 0.867 CA 1.480 16 residues pruned to eliminate duplicates Z: 11 12.652 1.644 0.574 0.803 1.000 0.700 CA 1.187 11 residues pruned to eliminate duplicates Z: 38 33.175 2.136 1.044 0.542 0.811 0.595 CB 1.479 38 residues pruned to eliminate duplicates Z: 90 67.614 2.293 0.932 0.571 0.910 0.618 CB 1.660 90 residues pruned to eliminate duplicates Z: 19 45.661 2.194 1.183 0.911 0.944 0.667 CB 1.686 19 residues pruned to eliminate duplicates Z: 19 38.587 2.245 1.261 0.831 0.944 0.500 CB 1.425 19 residues pruned to eliminate duplicates Z: 17 31.842 2.209 0.577 0.913 0.938 0.812 CB 1.725 17 residues pruned to eliminate duplicates Z: 19 22.375 2.179 0.438 0.862 0.944 0.889 CA 1.309 19 residues pruned to eliminate duplicates Z: 13 32.905 2.175 1.024 0.888 1.000 0.833 CA 1.554 13 residues pruned to eliminate duplicates Z: 86 69.708 2.217 0.981 0.635 0.941 0.612 CB 1.611 86 residues pruned to eliminate duplicates Z: 10 11.024 1.653 0.378 0.832 1.000 0.889 CB 1.211 10 residues pruned to eliminate duplicates Z: 13 28.068 2.195 0.876 0.926 1.000 0.833 CB 1.380 13 residues pruned to eliminate duplicates Z: 12 14.171 1.858 0.816 0.622 0.909 0.818 CB 1.241 12 residues pruned to eliminate duplicates Z: 18 29.705 2.136 0.661 0.909 1.000 0.941 CA 1.442 18 residues pruned to eliminate duplicates Z: 17 37.381 2.200 1.066 0.917 1.000 0.688 CB 1.451 19 residues pruned to eliminate duplicates Z: 19 31.923 2.227 0.659 0.865 1.000 0.778 CA 1.492 19 residues pruned to eliminate duplicates Z: 28 18.150 1.768 0.800 0.553 0.889 0.593 CB 1.172 28 residues pruned to eliminate duplicates Z: 12 7.190 1.963 0.299 0.470 0.818 0.727 CA 1.071 12 residues pruned to eliminate duplicates Z: 37 55.998 2.361 1.064 0.622 0.972 0.722 CA 1.755 37 residues pruned to eliminate duplicates Z: 29 20.931 2.045 0.652 0.501 0.786 0.607 CB 1.488 29 residues pruned to eliminate duplicates Z: 11 14.482 1.922 0.936 0.643 0.800 0.600 CB 1.345 11 residues pruned to eliminate duplicates Z: 18 38.264 2.198 1.063 0.918 0.941 0.765 CB 1.534 19 residues pruned to eliminate duplicates Z: 50 59.037 2.310 1.153 0.589 0.918 0.673 CA 1.696 50 residues pruned to eliminate duplicates Z: 42 33.801 2.201 0.807 0.491 0.927 0.683 CB 1.446 42 residues pruned to eliminate duplicates Z: 57 46.143 2.190 0.711 0.545 0.964 0.679 CB 1.633 57 residues pruned to eliminate duplicates Z: 6 6.321 1.513 0.596 0.663 1.000 0.400 CA 1.006 6 residues pruned to eliminate duplicates Z: 44 42.759 2.173 0.821 0.555 0.930 0.581 CB 1.678 44 residues pruned to eliminate duplicates Z: 31 34.373 2.134 0.974 0.600 0.867 0.567 CB 1.563 31 residues pruned to eliminate duplicates 6 1.929 1.487 0.283 0.284 0.600 0.400 CB 0.961 ? Z: 13 16.481 1.978 0.286 0.912 1.000 0.917 CA 1.325 13 residues pruned to eliminate duplicates Z: 33 20.888 1.963 0.623 0.375 0.938 0.438 CB 1.413 33 residues pruned to eliminate duplicates Z: 9 5.356 1.897 -0.154 0.372 0.875 0.500 CB 1.547 Z: 8 2.298 1.444 0.671 0.298 0.571 0.286 CB 0.789 Z: 36 42.854 2.266 1.141 0.558 0.857 0.657 CB 1.647 36 residues pruned to eliminate duplicates Z: 20 31.622 2.048 0.692 0.902 1.000 0.947 CA 1.494 20 residues pruned to eliminate duplicates Z: 147 85.776 2.278 0.982 0.543 0.932 0.705 CB 1.619 147 residues pruned to eliminate duplicates Z: 50 58.712 2.325 1.011 0.572 0.959 0.796 CA 1.744 50 residues pruned to eliminate duplicates Z: 40 34.397 2.165 0.800 0.510 0.846 0.590 CB 1.654 40 residues pruned to eliminate duplicates Z: 12 9.289 1.850 0.731 0.390 0.727 0.455 CB 1.352 Z: 29 24.467 2.122 1.021 0.350 0.857 0.429 CA 1.480 29 residues pruned to eliminate duplicates Z: 12 5.303 1.697 0.479 0.267 0.727 0.182 CB 1.143 Z: 19 30.996 2.046 1.071 0.901 0.944 0.500 CB 1.304 19 residues pruned to eliminate duplicates Z: 8 5.483 1.728 0.049 0.541 0.857 0.571 N 1.280 9 residues pruned to eliminate duplicates Z: 20 30.657 2.076 0.565 0.836 1.000 0.737 CB 1.620 19 residues pruned to eliminate duplicates Z: 13 19.813 1.916 0.715 0.870 1.000 0.750 N 1.270 13 residues pruned to eliminate duplicates Z: 12 17.245 1.980 0.913 0.658 0.818 0.727 CA 1.449 12 residues pruned to eliminate duplicates Z: 9 10.847 1.677 0.573 0.849 0.875 0.875 CB 1.232 9 residues pruned to eliminate duplicates Z: 9 4.740 1.693 0.459 0.452 0.750 0.625 CB 0.950 Z: 14 6.131 1.818 0.361 0.243 0.692 0.538 CB 1.336 Z: 6 6.322 1.473 0.871 0.696 0.800 0.800 CA 1.072 6 residues pruned to eliminate duplicates Z: 107 69.969 2.286 0.872 0.524 0.925 0.679 CB 1.677 107 residues pruned to eliminate duplicates Z: 51 52.090 2.239 0.897 0.559 0.940 0.700 CA 1.743 51 residues pruned to eliminate duplicates Z: 33 30.126 2.101 0.701 0.519 0.938 0.656 CB 1.561 33 residues pruned to eliminate duplicates Z: 117 77.153 2.299 0.983 0.533 0.905 0.698 CB 1.681 117 residues pruned to eliminate duplicates Z: 15 29.103 2.191 0.669 0.849 0.929 0.571 CA 1.697 15 residues pruned to eliminate duplicates Z: 16 20.298 2.224 0.208 0.900 0.933 0.867 CA 1.493 16 residues pruned to eliminate duplicates Z: 85 65.752 2.252 0.899 0.595 0.940 0.655 CB 1.628 85 residues pruned to eliminate duplicates Z: 6 4.313 1.690 0.447 0.289 0.800 0.600 CB 1.250 6 residues pruned to eliminate duplicates Z: 13 33.395 2.190 1.164 0.928 1.000 0.583 CB 1.424 13 residues pruned to eliminate duplicates Z: 10 14.110 1.657 0.642 0.903 1.000 0.889 CB 1.232 10 residues pruned to eliminate duplicates Z: 15 10.561 2.051 0.641 0.281 0.786 0.500 CB 1.365 15 residues pruned to eliminate duplicates Z: 33 42.642 2.240 0.935 0.657 0.906 0.625 CB 1.658 33 residues pruned to eliminate duplicates Z: 8 5.629 1.590 0.223 0.549 0.857 0.429 CB 1.217 Z: 29 45.637 2.293 1.308 0.623 0.857 0.571 CB 1.693 29 residues pruned to eliminate duplicates Z: 7 4.157 1.604 0.740 0.471 0.667 0.500 CB 0.939 Z: 16 7.296 1.750 0.468 0.280 0.733 0.467 CB 1.283 14 residues pruned to eliminate duplicates Z: 55 32.633 2.030 0.654 0.480 0.907 0.630 CB 1.488 55 residues pruned to eliminate duplicates Z: 134 81.604 2.304 0.947 0.531 0.902 0.602 CB 1.696 134 residues pruned to eliminate duplicates Z: 18 42.060 2.294 1.040 0.936 1.000 0.706 CA 1.518 18 residues pruned to eliminate duplicates Z: 15 25.411 2.215 1.181 0.487 0.857 0.714 CB 1.662 15 residues pruned to eliminate duplicates Z: 23 12.914 1.941 0.412 0.314 0.818 0.500 N 1.510 23 residues pruned to eliminate duplicates Z: 16 44.479 2.288 1.324 0.858 0.933 0.533 CA 1.704 16 residues pruned to eliminate duplicates Z: 68 69.079 2.297 1.032 0.605 0.955 0.687 CA 1.713 68 residues pruned to eliminate duplicates Z: 93 76.056 2.325 0.880 0.576 0.978 0.674 CA 1.723 93 residues pruned to eliminate duplicates Z: 16 32.620 2.279 1.063 0.864 0.800 0.533 CA 1.642 16 residues pruned to eliminate duplicates Z: 8 10.872 1.905 0.581 0.704 0.857 0.857 CB 1.322 Z: 8 2.833 1.421 0.123 0.402 0.714 0.429 O 1.041 Z: 11 13.551 1.614 0.625 0.831 1.000 0.600 CB 1.228 11 residues pruned to eliminate duplicates Z: 6 4.348 1.486 0.534 0.690 1.000 0.600 C 0.717 Z: 17 21.155 2.267 0.296 0.888 1.000 0.938 CA 1.297 17 residues pruned to eliminate duplicates Z: 58 55.472 2.187 0.946 0.570 0.965 0.754 CB 1.672 65 residues pruned to eliminate duplicates Z: 71 45.754 2.141 0.853 0.478 0.871 0.543 CB 1.617 89 residues pruned to eliminate duplicates Z: 50 54.939 2.290 0.853 0.549 1.000 0.653 CB 1.763 50 residues pruned to eliminate duplicates Z: 21 33.251 2.131 0.892 0.757 1.000 0.550 CB 1.467 Z: 11 8.333 1.670 0.426 0.500 1.000 0.400 CA 1.107 11 residues pruned to eliminate duplicates Z: 103 67.880 2.287 0.845 0.528 0.912 0.627 CB 1.700 103 residues pruned to eliminate duplicates Z: 13 28.143 2.003 1.055 0.871 1.000 0.750 CA 1.440 13 residues pruned to eliminate duplicates Z: 13 28.423 2.154 0.975 0.879 1.000 0.667 CB 1.399 13 residues pruned to eliminate duplicates Z: 104 68.185 2.308 0.823 0.515 0.922 0.621 CA 1.706 104 residues pruned to eliminate duplicates Z: 116 73.574 2.276 0.928 0.509 0.922 0.661 CB 1.681 116 residues pruned to eliminate duplicates Z: 12 15.289 2.018 0.549 0.825 0.727 0.636 CA 1.530 12 residues pruned to eliminate duplicates Z: 7 8.061 1.613 0.577 0.666 1.000 0.833 N 1.110 Z: 20 34.573 2.032 0.874 0.905 1.000 0.789 CB 1.483 21 residues pruned to eliminate duplicates 6 0.798 1.326 0.581 0.437 0.600 0.400 CB 0.303 ? Z: 8 3.805 1.826 0.396 0.254 0.571 0.429 CB 1.309 8 residues pruned to eliminate duplicates Z: 7 3.551 1.596 0.679 0.349 0.667 0.333 CB 0.955 Z: 90 69.892 2.291 1.073 0.543 0.910 0.562 CB 1.643 90 residues pruned to eliminate duplicates Z: 13 22.960 2.130 0.833 0.682 0.917 0.750 CB 1.567 13 residues pruned to eliminate duplicates Z: 20 38.655 2.057 1.041 0.878 0.947 0.632 CA 1.619 20 residues pruned to eliminate duplicates Z: 6 6.218 2.164 0.825 0.450 0.600 0.600 CB 1.236 6 residues pruned to eliminate duplicates Z: 54 47.248 2.218 0.841 0.494 0.943 0.679 CB 1.695 54 residues pruned to eliminate duplicates Z: 19 15.617 1.771 0.926 0.551 0.889 0.611 CB 1.156 19 residues pruned to eliminate duplicates Z: 38 48.375 2.303 1.138 0.610 0.892 0.676 CA 1.632 38 residues pruned to eliminate duplicates Z: 19 36.805 2.093 0.982 0.910 1.000 0.556 CB 1.483 19 residues pruned to eliminate duplicates Z: 12 30.378 2.200 0.763 0.903 1.000 0.727 CA 1.683 12 residues pruned to eliminate duplicates Z: 135 83.902 2.266 0.979 0.545 0.933 0.627 CB 1.658 135 residues pruned to eliminate duplicates Z: 21 25.821 2.016 0.703 0.571 0.950 0.750 CA 1.653 21 residues pruned to eliminate duplicates Z: 16 20.397 2.187 0.599 0.466 1.000 0.533 CA 1.559 16 residues pruned to eliminate duplicates Z: 8 5.959 1.796 0.508 0.359 0.714 0.286 CA 1.355 8 residues pruned to eliminate duplicates Z: 22 17.539 2.057 0.544 0.382 0.905 0.476 CB 1.510 22 residues pruned to eliminate duplicates Z: 37 47.399 2.313 0.870 0.640 0.972 0.722 CA 1.648 37 residues pruned to eliminate duplicates Z: 19 26.534 2.059 0.715 0.854 0.889 0.778 CB 1.472 19 residues pruned to eliminate duplicates Z: 24 17.474 1.793 0.677 0.596 0.870 0.696 CB 1.272 24 residues pruned to eliminate duplicates Z: 9 4.129 1.412 0.772 0.357 0.625 0.375 C 1.089 Z: 49 59.917 2.345 1.030 0.573 0.958 0.688 CA 1.767 49 residues pruned to eliminate duplicates Z: 8 2.976 1.484 0.497 0.213 0.714 0.286 CB 0.994 8 residues pruned to eliminate duplicates Z: 39 44.777 2.306 0.853 0.588 0.921 0.684 CA 1.696 39 residues pruned to eliminate duplicates Z: 52 48.002 2.182 0.853 0.577 0.922 0.647 CB 1.675 52 residues pruned to eliminate duplicates Z: 6 2.214 1.356 0.240 0.289 1.000 0.600 CB 0.747 Z: 22 20.782 2.036 0.619 0.466 1.000 0.714 CB 1.425 22 residues pruned to eliminate duplicates Z: 6 2.022 1.657 -0.156 0.248 0.800 0.400 CB 1.081 Z: 26 16.208 1.604 0.654 0.588 0.920 0.560 CA 1.221 26 residues pruned to eliminate duplicates Z: 6 2.145 1.197 0.535 0.716 1.000 1.000 CB 0.429 6 residues pruned to eliminate duplicates Z: 10 7.241 1.662 0.683 0.328 0.889 0.556 O 1.172 Z: 12 25.977 2.160 0.903 0.830 1.000 0.818 CA 1.433 12 residues pruned to eliminate duplicates Z: 18 35.353 2.125 1.052 0.910 1.000 0.529 CB 1.394 19 residues pruned to eliminate duplicates Z: 51 59.105 2.329 0.994 0.615 0.900 0.720 CA 1.794 51 residues pruned to eliminate duplicates Z: 9 5.179 1.530 0.088 0.538 0.875 0.500 O 1.211 Z: 18 28.623 2.080 0.720 0.728 0.941 0.824 CA 1.679 18 residues pruned to eliminate duplicates Z: 75 80.968 2.324 1.076 0.625 0.973 0.662 CB 1.782 81 residues pruned to eliminate duplicates Z: 83 37.025 2.038 0.707 0.443 0.902 0.610 CB 1.380 83 residues pruned to eliminate duplicates Z: 11 2.821 1.620 0.105 0.255 0.600 0.600 CB 1.101 Z: 42 30.986 2.173 0.618 0.430 0.951 0.659 CB 1.556 42 residues pruned to eliminate duplicates Z: 10 3.451 1.786 0.494 0.226 0.667 0.444 CB 0.891 Z: 93 68.805 2.233 0.931 0.589 0.913 0.663 CB 1.673 93 residues pruned to eliminate duplicates Z: 154 76.676 2.217 0.829 0.523 0.935 0.588 CB 1.599 154 residues pruned to eliminate duplicates Z: 20 24.986 1.990 0.532 0.654 0.947 0.789 CA 1.720 20 residues pruned to eliminate duplicates Z: 13 29.272 2.174 0.907 0.904 1.000 0.833 CB 1.452 13 residues pruned to eliminate duplicates Z: 8 5.422 1.545 0.387 0.452 0.857 0.571 CB 1.172 8 residues pruned to eliminate duplicates Z: 48 48.473 2.210 0.788 0.602 0.957 0.681 CB 1.696 48 residues pruned to eliminate duplicates Z: 144 76.140 2.253 0.895 0.524 0.902 0.643 CB 1.615 144 residues pruned to eliminate duplicates Z: 12 5.290 1.509 0.439 0.443 0.818 0.636 CB 0.951 Z: 11 6.492 1.797 0.623 0.392 0.600 0.600 CB 1.315 11 residues pruned to eliminate duplicates Z: 137 77.008 2.265 0.870 0.521 0.934 0.662 CB 1.634 137 residues pruned to eliminate duplicates Z: 48 62.153 2.321 1.140 0.595 0.936 0.745 CA 1.780 48 residues pruned to eliminate duplicates Z: 9 6.787 1.696 0.479 0.386 0.875 0.625 CA 1.234 9 residues pruned to eliminate duplicates Z: 24 13.854 1.646 0.558 0.579 0.826 0.696 CB 1.264 24 residues pruned to eliminate duplicates Z: 29 28.222 2.083 0.643 0.649 0.821 0.607 CA 1.651 45 residues pruned to eliminate duplicates Z: 20 29.358 2.030 0.516 0.891 1.000 0.737 CB 1.573 20 residues pruned to eliminate duplicates Z: 16 45.956 2.393 1.088 0.870 1.000 0.533 CA 1.733 16 residues pruned to eliminate duplicates Z: 6 5.348 1.343 0.928 0.777 1.000 0.800 CB 0.723 6 residues pruned to eliminate duplicates Z: 7 2.269 1.388 0.721 0.211 0.500 0.167 O 1.090 Z: 37 29.107 2.073 0.481 0.579 0.944 0.694 CB 1.550 37 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 20 36.807 2.066 0.979 0.924 1.000 0.895 CB 1.450 19 residues pruned to eliminate duplicates Z: 20 36.082 2.052 0.941 0.892 1.000 0.789 CB 1.493 20 residues pruned to eliminate duplicates Z: 19 34.979 2.117 0.837 0.891 1.000 0.778 CB 1.524 19 residues pruned to eliminate duplicates Z: 23 28.642 2.028 0.851 0.697 0.909 0.500 CB 1.495 23 residues pruned to eliminate duplicates Z: 22 31.388 2.093 0.939 0.721 0.905 0.619 CB 1.527 22 residues pruned to eliminate duplicates Z: 18 37.204 2.159 1.119 0.917 1.000 0.941 CB 1.392 18 residues pruned to eliminate duplicates Z: 22 32.659 2.107 0.951 0.736 0.905 0.762 CB 1.550 22 residues pruned to eliminate duplicates Z: 22 33.208 2.050 0.864 0.719 1.000 0.762 CB 1.555 22 residues pruned to eliminate duplicates Z: 21 34.890 2.142 0.960 0.779 0.950 0.650 CB 1.530 21 residues pruned to eliminate duplicates Z: 22 34.113 2.093 0.948 0.731 0.952 0.619 CB 1.557 22 residues pruned to eliminate duplicates Z: 20 31.859 2.148 0.852 0.785 0.947 0.842 CB 1.509 20 residues pruned to eliminate duplicates Z: 21 35.616 2.130 0.991 0.773 0.950 0.550 CB 1.553 21 residues pruned to eliminate duplicates Z: 20 39.335 2.164 1.140 0.775 1.000 0.684 CB 1.528 20 residues pruned to eliminate duplicates Z: 19 38.582 2.114 1.104 0.897 1.000 0.944 CB 1.464 19 residues pruned to eliminate duplicates Z: 22 35.449 2.060 1.035 0.743 1.000 0.619 CB 1.485 22 residues pruned to eliminate duplicates Z: 19 43.526 2.086 1.223 0.922 1.000 0.778 CB 1.557 19 residues pruned to eliminate duplicates Z: 19 41.596 2.120 1.142 0.926 1.000 0.889 CB 1.514 19 residues pruned to eliminate duplicates Z: 21 32.010 2.121 0.923 0.733 0.950 0.750 CB 1.498 21 residues pruned to eliminate duplicates Z: 20 39.866 2.201 1.129 0.785 1.000 0.737 CB 1.518 19 residues pruned to eliminate duplicates Z: 19 34.595 2.143 0.982 0.886 0.944 0.944 CB 1.467 19 residues pruned to eliminate duplicates Z: 20 38.002 2.194 1.110 0.780 0.947 0.842 CB 1.553 20 residues pruned to eliminate duplicates Z: 20 33.574 2.089 0.820 0.874 0.947 0.895 CB 1.557 20 residues pruned to eliminate duplicates Z: 21 35.400 2.135 0.963 0.737 1.000 0.850 CB 1.528 21 residues pruned to eliminate duplicates Z: 20 37.031 2.192 1.027 0.776 1.000 0.737 CB 1.498 20 residues pruned to eliminate duplicates Z: 22 27.270 1.968 1.063 0.704 0.857 0.762 CB 1.420 22 residues pruned to eliminate duplicates Z: 20 34.891 2.192 0.967 0.764 0.947 0.737 CB 1.550 20 residues pruned to eliminate duplicates Z: 54 45.305 2.100 0.945 0.592 0.925 0.660 CB 1.510 54 residues pruned to eliminate duplicates Z: 21 37.688 2.130 1.217 0.740 1.000 0.700 CB 1.439 21 residues pruned to eliminate duplicates Z: 21 35.127 2.122 1.030 0.736 1.000 0.700 CB 1.475 21 residues pruned to eliminate duplicates Z: 21 32.936 2.060 1.160 0.748 0.950 0.750 CB 1.397 21 residues pruned to eliminate duplicates Z: 46 45.213 2.082 1.061 0.631 0.933 0.622 CB 1.488 46 residues pruned to eliminate duplicates Z: 21 36.684 2.136 1.168 0.744 0.950 0.650 CB 1.499 21 residues pruned to eliminate duplicates Z: 21 36.378 2.079 1.114 0.800 1.000 0.650 CB 1.423 21 residues pruned to eliminate duplicates Z: 20 39.676 2.141 1.080 0.862 1.000 0.737 CB 1.500 20 residues pruned to eliminate duplicates Z: 7 6.896 1.710 0.311 0.516 0.833 0.667 CB 1.483 7 residues pruned to eliminate duplicates Z: 6 3.508 1.504 0.723 0.469 0.800 0.400 CA 0.781 6 residues pruned to eliminate duplicates Z: 11 15.347 2.137 0.992 0.517 0.900 0.600 CA 1.245 11 residues pruned to eliminate duplicates Z: 12 13.151 1.999 1.031 0.546 0.727 0.636 CA 1.283 12 residues pruned to eliminate duplicates Z: 11 18.845 2.112 0.924 0.626 0.900 0.700 CA 1.447 11 residues pruned to eliminate duplicates Z: 13 17.784 2.067 1.028 0.487 0.917 0.500 CB 1.354 13 residues pruned to eliminate duplicates Z: 6 8.860 1.517 0.888 0.632 1.000 1.000 C 1.223 6 residues pruned to eliminate duplicates Z: 56 36.218 2.172 0.770 0.491 0.891 0.636 CB 1.439 56 residues pruned to eliminate duplicates Z: 134 86.257 2.314 0.988 0.538 0.940 0.669 CB 1.668 134 residues pruned to eliminate duplicates Z: 116 70.473 2.292 0.839 0.539 0.922 0.661 CB 1.629 116 residues pruned to eliminate duplicates Z: 57 38.966 2.174 0.839 0.500 0.911 0.643 CB 1.430 57 residues pruned to eliminate duplicates Z: 162 89.657 2.284 0.938 0.541 0.925 0.671 CB 1.657 162 residues pruned to eliminate duplicates Z: 37 32.419 2.149 0.813 0.572 0.861 0.694 CB 1.501 37 residues pruned to eliminate duplicates Z: 146 83.348 2.285 0.920 0.540 0.938 0.669 CB 1.618 146 residues pruned to eliminate duplicates Z: 68 41.292 2.144 0.805 0.502 0.881 0.597 CB 1.478 68 residues pruned to eliminate duplicates Z: 31 36.627 2.203 1.072 0.609 0.867 0.567 CB 1.524 31 residues pruned to eliminate duplicates Z: 145 81.364 2.279 0.954 0.529 0.931 0.681 CB 1.590 145 residues pruned to eliminate duplicates Z: 46 28.056 2.062 0.818 0.407 0.889 0.511 CB 1.384 46 residues pruned to eliminate duplicates Z: 49 34.212 2.154 0.916 0.481 0.854 0.562 CB 1.429 49 residues pruned to eliminate duplicates Z: 144 83.601 2.301 0.954 0.547 0.923 0.650 CB 1.608 144 residues pruned to eliminate duplicates Z: 172 87.315 2.262 0.896 0.551 0.930 0.667 CB 1.593 172 residues pruned to eliminate duplicates Z: 47 39.992 2.174 1.091 0.570 0.891 0.587 CB 1.360 47 residues pruned to eliminate duplicates Z: 48 34.527 2.161 0.866 0.472 0.915 0.532 CB 1.404 48 residues pruned to eliminate duplicates Z: 135 87.151 2.297 0.986 0.543 0.940 0.627 CB 1.682 135 residues pruned to eliminate duplicates Z: 75 40.552 2.140 0.726 0.478 0.932 0.554 CB 1.399 75 residues pruned to eliminate duplicates Z: 44 33.040 2.127 0.807 0.467 0.884 0.558 CB 1.534 44 residues pruned to eliminate duplicates Z: 56 36.613 2.177 0.877 0.473 0.891 0.545 CB 1.394 56 residues pruned to eliminate duplicates Z: 135 82.795 2.301 0.913 0.544 0.925 0.612 CB 1.682 135 residues pruned to eliminate duplicates Z: 46 37.560 2.217 0.893 0.502 0.911 0.622 CB 1.462 46 residues pruned to eliminate duplicates Z: 73 42.352 2.157 0.743 0.493 0.958 0.625 CB 1.396 73 residues pruned to eliminate duplicates Z: 46 37.911 2.212 0.916 0.504 0.889 0.578 CB 1.495 46 residues pruned to eliminate duplicates Z: 59 26.791 2.014 0.823 0.389 0.793 0.466 CB 1.360 59 residues pruned to eliminate duplicates Z: 57 40.371 2.183 0.969 0.495 0.893 0.589 CB 1.413 57 residues pruned to eliminate duplicates Z: 56 37.933 2.146 0.872 0.503 0.891 0.564 CB 1.425 56 residues pruned to eliminate duplicates Z: 48 35.221 2.178 0.817 0.463 0.936 0.553 CB 1.440 48 residues pruned to eliminate duplicates Z: 45 28.765 2.095 0.860 0.401 0.886 0.523 CB 1.394 45 residues pruned to eliminate duplicates Z: 56 38.544 2.193 0.820 0.481 0.891 0.655 CB 1.489 56 residues pruned to eliminate duplicates Z: 136 82.522 2.308 0.890 0.527 0.948 0.644 CB 1.672 136 residues pruned to eliminate duplicates Z: 57 41.799 2.188 0.893 0.469 0.946 0.607 CB 1.469 57 residues pruned to eliminate duplicates Z: 14 13.883 2.119 0.670 0.218 1.000 0.462 CB 1.516 14 residues pruned to eliminate duplicates Z: 56 33.006 2.113 0.785 0.457 0.891 0.527 CB 1.384 56 residues pruned to eliminate duplicates Z: 70 35.798 2.149 0.638 0.442 0.884 0.638 CB 1.471 70 residues pruned to eliminate duplicates Z: 47 36.029 2.188 0.774 0.446 0.957 0.587 CB 1.513 47 residues pruned to eliminate duplicates Z: 15 11.976 2.061 0.623 0.217 0.929 0.357 CB 1.437 15 residues pruned to eliminate duplicates Z: 146 79.204 2.262 0.871 0.518 0.924 0.628 CB 1.653 146 residues pruned to eliminate duplicates Z: 37 23.137 2.084 0.588 0.389 0.917 0.694 CB 1.429 37 residues pruned to eliminate duplicates Z: 46 27.279 2.116 0.678 0.350 0.889 0.622 CB 1.515 46 residues pruned to eliminate duplicates Z: 137 83.551 2.294 0.938 0.534 0.926 0.632 CB 1.683 137 residues pruned to eliminate duplicates Z: 145 88.067 2.292 1.003 0.554 0.924 0.632 CB 1.642 145 residues pruned to eliminate duplicates Z: 115 75.020 2.309 0.927 0.509 0.921 0.658 CB 1.700 115 residues pruned to eliminate duplicates Z: 125 75.836 2.283 0.897 0.512 0.935 0.653 CB 1.660 125 residues pruned to eliminate duplicates Z: 75 47.107 2.157 0.840 0.493 0.919 0.662 CB 1.513 75 residues pruned to eliminate duplicates Z: 145 85.787 2.286 0.958 0.544 0.924 0.674 CB 1.657 145 residues pruned to eliminate duplicates Z: 90 69.900 2.336 0.862 0.564 0.933 0.685 CA 1.716 90 residues pruned to eliminate duplicates Z: 106 78.293 2.307 0.979 0.536 0.952 0.657 CB 1.696 106 residues pruned to eliminate duplicates Z: 104 74.843 2.332 0.933 0.534 0.932 0.660 CB 1.698 104 residues pruned to eliminate duplicates Z: 66 41.114 2.178 0.785 0.445 0.908 0.615 CB 1.529 66 residues pruned to eliminate duplicates Z: 121 79.269 2.301 0.984 0.559 0.908 0.667 CB 1.648 121 residues pruned to eliminate duplicates Z: 105 65.154 2.223 0.934 0.504 0.913 0.587 CB 1.620 105 residues pruned to eliminate duplicates Z: 76 44.458 2.166 0.826 0.493 0.933 0.600 CB 1.401 76 residues pruned to eliminate duplicates Z: 135 84.775 2.314 0.949 0.533 0.933 0.679 CB 1.684 135 residues pruned to eliminate duplicates Z: 82 59.536 2.292 0.830 0.499 0.926 0.667 CB 1.705 82 residues pruned to eliminate duplicates Z: 92 71.924 2.326 0.959 0.552 0.934 0.637 CB 1.683 92 residues pruned to eliminate duplicates Z: 90 71.396 2.339 0.975 0.547 0.910 0.640 CA 1.718 90 residues pruned to eliminate duplicates Z: 144 83.672 2.307 0.893 0.536 0.937 0.685 CB 1.650 144 residues pruned to eliminate duplicates Z: 124 75.321 2.285 0.961 0.541 0.919 0.650 CB 1.585 124 residues pruned to eliminate duplicates Z: 135 80.046 2.265 0.886 0.537 0.940 0.612 CB 1.660 135 residues pruned to eliminate duplicates Z: 119 78.297 2.302 0.963 0.519 0.941 0.619 CB 1.664 119 residues pruned to eliminate duplicates Z: 101 71.642 2.315 0.877 0.514 0.960 0.660 CA 1.693 101 residues pruned to eliminate duplicates Z: 75 42.107 2.168 0.796 0.461 0.892 0.554 CB 1.467 75 residues pruned to eliminate duplicates Z: 105 79.396 2.338 0.895 0.560 0.981 0.712 CB 1.690 105 residues pruned to eliminate duplicates Z: 125 73.884 2.284 0.893 0.502 0.919 0.653 CB 1.665 125 residues pruned to eliminate duplicates Z: 144 81.800 2.280 0.917 0.557 0.909 0.678 CB 1.630 144 residues pruned to eliminate duplicates Z: 136 74.199 2.271 0.878 0.523 0.896 0.615 CB 1.634 136 residues pruned to eliminate duplicates Z: 73 60.594 2.296 0.965 0.506 0.917 0.653 CB 1.717 73 residues pruned to eliminate duplicates Z: 104 57.339 2.196 0.797 0.528 0.922 0.563 CB 1.510 104 residues pruned to eliminate duplicates Z: 135 84.885 2.302 0.926 0.547 0.940 0.672 CB 1.679 135 residues pruned to eliminate duplicates Z: 138 83.764 2.275 0.956 0.533 0.942 0.628 CB 1.653 138 residues pruned to eliminate duplicates Z: 104 74.959 2.302 0.840 0.543 0.961 0.631 CA 1.739 104 residues pruned to eliminate duplicates Z: 99 66.499 2.263 0.917 0.556 0.939 0.663 CB 1.562 99 residues pruned to eliminate duplicates Z: 136 86.230 2.304 0.970 0.536 0.948 0.637 CB 1.664 136 residues pruned to eliminate duplicates Z: 76 78.577 2.382 1.096 0.607 0.933 0.707 CA 1.759 76 residues pruned to eliminate duplicates Z: 74 78.316 2.402 1.040 0.625 0.945 0.685 CA 1.760 74 residues pruned to eliminate duplicates Z: 116 75.390 2.305 0.903 0.529 0.930 0.600 CB 1.674 116 residues pruned to eliminate duplicates Z: 103 77.521 2.336 0.935 0.534 0.951 0.637 CB 1.726 103 residues pruned to eliminate duplicates Z: 95 79.310 2.336 0.985 0.575 0.968 0.638 CB 1.695 95 residues pruned to eliminate duplicates Z: 101 79.061 2.335 1.004 0.559 0.940 0.610 CB 1.698 101 residues pruned to eliminate duplicates Z: 103 75.649 2.302 0.947 0.541 0.961 0.637 CB 1.671 103 residues pruned to eliminate duplicates Z: 138 75.792 2.239 0.924 0.527 0.920 0.562 CB 1.591 138 residues pruned to eliminate duplicates Z: 102 74.849 2.311 0.940 0.509 0.950 0.564 CB 1.731 102 residues pruned to eliminate duplicates Z: 145 87.874 2.298 0.993 0.546 0.944 0.632 CB 1.619 145 residues pruned to eliminate duplicates Z: 146 83.049 2.273 0.972 0.535 0.924 0.614 CB 1.609 146 residues pruned to eliminate duplicates Z: 6 3.331 1.883 0.429 0.329 0.800 0.400 CA 0.835 6 residues pruned to eliminate duplicates Z: 26 40.072 2.396 0.968 0.536 0.960 0.800 CA 1.710 26 residues pruned to eliminate duplicates Z: 136 86.789 2.304 1.017 0.540 0.941 0.578 CB 1.644 136 residues pruned to eliminate duplicates Z: 50 56.671 2.322 0.993 0.571 0.939 0.755 CA 1.739 50 residues pruned to eliminate duplicates Z: 50 57.885 2.349 0.971 0.551 0.959 0.714 CB 1.773 50 residues pruned to eliminate duplicates Z: 146 83.264 2.257 0.941 0.520 0.945 0.600 CB 1.637 146 residues pruned to eliminate duplicates Z: 105 78.718 2.323 0.953 0.567 0.933 0.760 CB 1.710 105 residues pruned to eliminate duplicates Z: 52 61.778 2.299 1.138 0.536 0.980 0.667 CA 1.733 52 residues pruned to eliminate duplicates Z: 74 77.219 2.347 1.177 0.610 0.918 0.630 CA 1.737 74 residues pruned to eliminate duplicates Z: 112 71.514 2.262 0.891 0.519 0.937 0.658 CA 1.662 112 residues pruned to eliminate duplicates Z: 51 59.179 2.325 1.074 0.555 0.960 0.680 CA 1.713 51 residues pruned to eliminate duplicates Z: 78 56.977 2.221 0.825 0.534 0.896 0.623 CA 1.728 78 residues pruned to eliminate duplicates Z: 123 75.342 2.273 0.920 0.527 0.918 0.639 CB 1.658 123 residues pruned to eliminate duplicates Z: 61 49.275 2.219 0.910 0.495 0.900 0.667 CB 1.676 61 residues pruned to eliminate duplicates Z: 100 65.144 2.274 0.927 0.519 0.919 0.677 CB 1.596 100 residues pruned to eliminate duplicates Z: 96 71.308 2.276 0.912 0.558 0.947 0.653 CA 1.678 96 residues pruned to eliminate duplicates Z: 57 49.775 2.232 0.930 0.489 0.929 0.696 CA 1.682 57 residues pruned to eliminate duplicates Z: 49 66.741 2.361 1.170 0.585 0.979 0.688 CA 1.769 49 residues pruned to eliminate duplicates Z: 87 53.187 2.150 0.866 0.477 0.907 0.558 CB 1.613 87 residues pruned to eliminate duplicates Z: 114 76.716 2.261 1.013 0.527 0.929 0.593 CB 1.661 114 residues pruned to eliminate duplicates Z: 77 64.957 2.244 0.921 0.552 0.934 0.632 CB 1.758 77 residues pruned to eliminate duplicates Z: 105 83.304 2.331 0.998 0.549 0.971 0.721 CB 1.722 105 residues pruned to eliminate duplicates Z: 146 85.247 2.279 1.012 0.548 0.917 0.593 CB 1.607 146 residues pruned to eliminate duplicates Z: 116 79.852 2.299 1.022 0.536 0.939 0.635 CB 1.647 116 residues pruned to eliminate duplicates Z: 50 59.395 2.329 1.062 0.564 0.939 0.653 CA 1.770 50 residues pruned to eliminate duplicates Z: 49 63.447 2.357 1.184 0.582 0.958 0.792 CA 1.716 49 residues pruned to eliminate duplicates Z: 52 58.766 2.289 1.167 0.535 0.941 0.627 CA 1.704 52 residues pruned to eliminate duplicates Z: 98 70.627 2.290 0.907 0.535 0.928 0.629 CB 1.711 98 residues pruned to eliminate duplicates Z: 101 77.993 2.319 0.979 0.519 0.960 0.590 CB 1.737 101 residues pruned to eliminate duplicates Z: 129 82.541 2.273 0.931 0.554 0.953 0.656 CB 1.655 129 residues pruned to eliminate duplicates Z: 115 77.843 2.281 0.982 0.529 0.956 0.596 CB 1.639 115 residues pruned to eliminate duplicates Z: 49 64.804 2.362 1.146 0.573 0.958 0.729 CA 1.795 49 residues pruned to eliminate duplicates Z: 139 79.357 2.269 0.944 0.519 0.935 0.543 CB 1.608 139 residues pruned to eliminate duplicates Z: 49 60.562 2.358 1.060 0.563 0.958 0.708 CA 1.767 49 residues pruned to eliminate duplicates Z: 51 57.387 2.315 1.046 0.562 0.940 0.660 CA 1.716 51 residues pruned to eliminate duplicates Z: 137 84.050 2.294 1.032 0.549 0.912 0.618 CB 1.617 137 residues pruned to eliminate duplicates Z: 143 85.186 2.286 0.932 0.547 0.937 0.676 CB 1.652 143 residues pruned to eliminate duplicates Z: 50 60.258 2.341 1.034 0.558 0.959 0.612 CA 1.782 50 residues pruned to eliminate duplicates Z: 117 73.251 2.268 1.009 0.515 0.914 0.638 CB 1.608 117 residues pruned to eliminate duplicates Z: 131 76.383 2.228 0.874 0.531 0.931 0.685 CB 1.673 131 residues pruned to eliminate duplicates Z: 107 77.131 2.314 0.994 0.559 0.925 0.642 CB 1.659 107 residues pruned to eliminate duplicates Z: 52 60.397 2.308 1.129 0.546 0.961 0.647 CB 1.713 52 residues pruned to eliminate duplicates Z: 52 58.677 2.297 1.056 0.533 0.961 0.647 CA 1.753 52 residues pruned to eliminate duplicates Z: 49 62.127 2.344 1.092 0.583 0.979 0.667 CA 1.725 49 residues pruned to eliminate duplicates Z: 102 75.441 2.301 0.968 0.532 0.941 0.624 CB 1.707 102 residues pruned to eliminate duplicates Z: 149 84.087 2.245 0.991 0.545 0.926 0.635 CB 1.598 149 residues pruned to eliminate duplicates Z: 127 79.629 2.263 0.982 0.565 0.905 0.651 CB 1.641 127 residues pruned to eliminate duplicates Z: 99 75.906 2.296 0.956 0.568 0.939 0.694 CB 1.704 99 residues pruned to eliminate duplicates Z: 76 68.116 2.268 1.024 0.556 0.933 0.640 CB 1.740 76 residues pruned to eliminate duplicates Z: 29 26.597 2.120 0.568 0.525 0.929 0.643 CB 1.588 29 residues pruned to eliminate duplicates Z: 12 12.689 1.982 0.578 0.555 0.818 0.545 CB 1.418 12 residues pruned to eliminate duplicates Z: 11 19.858 2.158 0.916 0.675 0.900 0.700 CB 1.436 11 residues pruned to eliminate duplicates Z: 35 26.651 2.032 0.673 0.544 0.853 0.500 CB 1.509 35 residues pruned to eliminate duplicates Z: 29 26.843 2.075 0.687 0.578 0.857 0.643 CB 1.568 29 residues pruned to eliminate duplicates Z: 36 28.955 2.006 0.689 0.535 0.886 0.600 CB 1.575 36 residues pruned to eliminate duplicates Z: 36 25.662 2.000 0.710 0.491 0.857 0.514 CB 1.494 36 residues pruned to eliminate duplicates Z: 31 34.100 2.144 0.795 0.539 0.933 0.600 CB 1.668 31 residues pruned to eliminate duplicates Z: 27 32.641 2.197 0.701 0.578 0.923 0.538 CB 1.721 27 residues pruned to eliminate duplicates Z: 17 26.883 2.136 0.578 0.626 1.000 0.688 CB 1.771 17 residues pruned to eliminate duplicates Z: 20 20.732 1.921 0.370 0.581 1.000 0.526 N 1.672 20 residues pruned to eliminate duplicates Z: 37 31.187 2.044 0.813 0.498 0.917 0.694 CB 1.533 37 residues pruned to eliminate duplicates Z: 17 30.244 2.155 0.693 0.645 1.000 0.688 CB 1.810 17 residues pruned to eliminate duplicates Z: 18 33.576 2.141 0.987 0.650 0.941 0.765 CA 1.768 18 residues pruned to eliminate duplicates Z: 18 25.398 2.116 0.667 0.624 0.882 0.706 CA 1.761 18 residues pruned to eliminate duplicates Z: 21 25.021 2.009 0.605 0.547 0.950 0.750 CB 1.743 21 residues pruned to eliminate duplicates Z: 17 31.269 2.198 0.737 0.681 0.938 0.812 CA 1.849 17 residues pruned to eliminate duplicates Z: 20 25.512 2.010 0.799 0.593 0.895 0.632 CB 1.656 20 residues pruned to eliminate duplicates Z: 35 30.676 2.041 0.764 0.585 0.912 0.618 CB 1.477 35 residues pruned to eliminate duplicates Z: 18 30.323 2.131 0.923 0.646 0.882 0.706 CA 1.774 18 residues pruned to eliminate duplicates Z: 17 29.647 2.194 0.642 0.685 0.938 0.812 N 1.853 17 residues pruned to eliminate duplicates Z: 19 26.914 2.104 0.763 0.633 0.889 0.611 CA 1.698 19 residues pruned to eliminate duplicates Z: 32 23.819 1.971 0.518 0.495 0.935 0.613 CB 1.537 32 residues pruned to eliminate duplicates Z: 37 23.305 1.893 0.532 0.494 0.889 0.500 CB 1.515 37 residues pruned to eliminate duplicates Z: 33 25.799 1.989 0.574 0.520 0.969 0.594 CB 1.474 22 residues pruned to eliminate duplicates Z: 8 6.337 1.537 0.356 0.499 1.000 0.429 CB 1.150 8 residues pruned to eliminate duplicates Z: 16 9.609 1.842 0.551 0.318 0.867 0.667 CB 1.224 15 residues pruned to eliminate duplicates Z: 7 6.221 1.463 0.591 0.656 0.833 0.667 CA 1.132 7 residues pruned to eliminate duplicates Z: 32 23.483 1.938 0.602 0.449 0.935 0.613 CB 1.530 32 residues pruned to eliminate duplicates Z: 42 25.297 1.936 0.743 0.394 0.854 0.537 CB 1.534 42 residues pruned to eliminate duplicates Z: 33 21.403 1.935 0.570 0.490 0.875 0.531 CB 1.437 33 residues pruned to eliminate duplicates Z: 15 8.812 1.848 0.570 0.303 0.786 0.571 CB 1.287 15 residues pruned to eliminate duplicates Z: 31 21.720 1.973 0.554 0.424 0.900 0.633 CB 1.556 31 residues pruned to eliminate duplicates Z: 31 21.717 2.004 0.530 0.491 0.900 0.467 CB 1.450 31 residues pruned to eliminate duplicates Z: 18 8.916 1.808 0.425 0.316 0.824 0.529 CB 1.248 17 residues pruned to eliminate duplicates Z: 6 4.609 1.787 0.601 0.293 1.000 0.600 CA 0.908 6 residues pruned to eliminate duplicates Z: 80 68.646 2.291 0.951 0.575 0.924 0.684 CB 1.739 80 residues pruned to eliminate duplicates Z: 79 70.585 2.312 0.998 0.583 0.923 0.692 CB 1.731 79 residues pruned to eliminate duplicates Z: 75 79.913 2.346 1.037 0.627 0.973 0.743 CB 1.774 76 residues pruned to eliminate duplicates Z: 6 5.911 1.791 0.501 0.450 0.800 0.600 CA 1.294 6 residues pruned to eliminate duplicates Z: 99 72.160 2.216 0.882 0.602 0.969 0.663 CB 1.636 99 residues pruned to eliminate duplicates Z: 81 60.280 2.256 0.942 0.532 0.875 0.663 CB 1.703 81 residues pruned to eliminate duplicates Z: 77 77.103 2.337 0.990 0.624 0.947 0.658 CB 1.785 77 residues pruned to eliminate duplicates Z: 79 68.465 2.305 0.981 0.582 0.910 0.667 CB 1.723 79 residues pruned to eliminate duplicates Z: 84 75.585 2.272 1.049 0.617 0.940 0.663 CB 1.698 76 residues pruned to eliminate duplicates Z: 16 43.389 2.333 1.131 0.901 1.000 0.800 CA 1.608 16 residues pruned to eliminate duplicates Z: 76 76.326 2.340 0.987 0.626 0.960 0.747 CB 1.755 76 residues pruned to eliminate duplicates Z: 77 72.891 2.327 0.995 0.594 0.934 0.658 CB 1.763 77 residues pruned to eliminate duplicates Z: 75 74.403 2.353 0.981 0.610 0.946 0.689 CB 1.768 75 residues pruned to eliminate duplicates Z: 70 69.441 2.338 1.005 0.570 0.957 0.638 CB 1.743 70 residues pruned to eliminate duplicates Z: 78 74.017 2.318 1.008 0.609 0.948 0.649 CB 1.723 78 residues pruned to eliminate duplicates Z: 79 72.312 2.313 1.023 0.599 0.936 0.679 CB 1.702 79 residues pruned to eliminate duplicates Z: 76 80.430 2.346 1.021 0.641 0.960 0.773 CB 1.788 76 residues pruned to eliminate duplicates Z: 79 70.079 2.308 0.990 0.596 0.923 0.692 CB 1.708 79 residues pruned to eliminate duplicates Z: 77 73.130 2.328 1.023 0.596 0.934 0.737 CB 1.740 77 residues pruned to eliminate duplicates Z: 82 70.922 2.296 0.971 0.616 0.914 0.741 CB 1.708 82 residues pruned to eliminate duplicates Z: 70 64.070 2.275 0.971 0.575 0.928 0.710 CB 1.724 70 residues pruned to eliminate duplicates Z: 76 78.848 2.347 1.017 0.635 0.947 0.707 CB 1.791 83 residues pruned to eliminate duplicates Z: 18 42.373 2.395 1.167 0.791 0.882 0.471 CA 1.738 18 residues pruned to eliminate duplicates Z: 77 72.914 2.336 0.953 0.616 0.934 0.645 CB 1.758 77 residues pruned to eliminate duplicates Z: 76 71.954 2.318 0.917 0.630 0.933 0.760 CB 1.774 76 residues pruned to eliminate duplicates Z: 74 76.375 2.334 1.043 0.621 0.932 0.726 CB 1.794 74 residues pruned to eliminate duplicates Z: 86 67.830 2.271 0.930 0.588 0.918 0.682 CB 1.682 86 residues pruned to eliminate duplicates Z: 80 67.343 2.264 0.928 0.599 0.924 0.709 CB 1.710 80 residues pruned to eliminate duplicates Z: 73 75.000 2.325 0.994 0.615 0.944 0.667 CA 1.809 73 residues pruned to eliminate duplicates Z: 78 74.204 2.302 1.029 0.614 0.922 0.662 CB 1.762 78 residues pruned to eliminate duplicates Z: 98 66.516 2.196 0.869 0.590 0.938 0.629 CB 1.608 98 residues pruned to eliminate duplicates Z: 69 55.999 2.204 0.892 0.540 0.971 0.632 CB 1.613 69 residues pruned to eliminate duplicates Z: 75 75.530 2.308 0.947 0.618 0.959 0.743 CA 1.822 75 residues pruned to eliminate duplicates Z: 51 58.260 2.279 0.930 0.563 0.980 0.700 CB 1.798 51 residues pruned to eliminate duplicates Z: 51 55.545 2.303 0.895 0.561 0.960 0.700 CB 1.768 51 residues pruned to eliminate duplicates Z: 72 50.866 2.141 0.837 0.552 0.944 0.634 CB 1.547 72 residues pruned to eliminate duplicates Z: 78 67.776 2.299 0.973 0.561 0.948 0.662 CB 1.693 78 residues pruned to eliminate duplicates Z: 76 75.312 2.319 1.013 0.611 0.947 0.587 CB 1.771 76 residues pruned to eliminate duplicates Z: 50 58.799 2.295 1.011 0.554 0.980 0.755 CB 1.763 50 residues pruned to eliminate duplicates Z: 78 67.131 2.262 0.928 0.616 0.922 0.623 CB 1.704 78 residues pruned to eliminate duplicates Z: 68 51.674 2.195 0.829 0.528 0.925 0.657 CB 1.653 68 residues pruned to eliminate duplicates Z: 54 52.858 2.204 1.023 0.523 0.925 0.585 CA 1.721 54 residues pruned to eliminate duplicates Z: 79 75.926 2.308 1.067 0.607 0.949 0.603 CB 1.716 79 residues pruned to eliminate duplicates Z: 77 74.942 2.322 1.036 0.617 0.934 0.658 CB 1.742 77 residues pruned to eliminate duplicates Z: 75 56.343 2.118 0.927 0.551 0.946 0.595 CB 1.615 77 residues pruned to eliminate duplicates Z: 16 32.611 2.239 0.570 0.920 1.000 0.867 CA 1.686 16 residues pruned to eliminate duplicates Z: 94 70.483 2.236 1.003 0.578 0.935 0.645 CB 1.619 94 residues pruned to eliminate duplicates Z: 77 74.634 2.320 1.017 0.622 0.934 0.711 CB 1.746 77 residues pruned to eliminate duplicates Z: 82 67.605 2.227 0.989 0.563 0.926 0.654 CA 1.722 82 residues pruned to eliminate duplicates Z: 54 54.401 2.225 0.979 0.523 0.962 0.660 CB 1.723 54 residues pruned to eliminate duplicates Z: 86 75.240 2.290 1.025 0.595 0.941 0.718 CB 1.708 86 residues pruned to eliminate duplicates Z: 19 36.581 2.160 0.942 0.869 0.944 0.778 CB 1.590 19 residues pruned to eliminate duplicates Z: 84 72.122 2.236 0.969 0.618 0.964 0.663 CB 1.669 84 residues pruned to eliminate duplicates Z: 69 67.379 2.288 1.046 0.599 0.926 0.588 CB 1.714 69 residues pruned to eliminate duplicates Z: 52 56.276 2.280 0.969 0.557 0.961 0.686 CB 1.728 52 residues pruned to eliminate duplicates Z: 76 81.360 2.319 1.159 0.628 0.933 0.587 CB 1.782 76 residues pruned to eliminate duplicates Z: 51 59.223 2.271 1.005 0.559 0.980 0.660 CA 1.772 51 residues pruned to eliminate duplicates Z: 53 53.619 2.258 1.006 0.540 0.942 0.596 CB 1.675 53 residues pruned to eliminate duplicates Z: 51 56.689 2.270 0.928 0.569 0.980 0.660 CB 1.748 51 residues pruned to eliminate duplicates Z: 100 67.609 2.168 0.905 0.595 0.949 0.636 CB 1.583 100 residues pruned to eliminate duplicates Z: 78 71.600 2.295 0.970 0.608 0.961 0.636 CB 1.696 78 residues pruned to eliminate duplicates Z: 78 76.385 2.320 1.052 0.611 0.935 0.636 CB 1.761 78 residues pruned to eliminate duplicates Z: 74 68.317 2.303 0.967 0.601 0.932 0.671 CB 1.721 74 residues pruned to eliminate duplicates Z: 59 55.257 2.242 0.914 0.544 0.966 0.569 CB 1.677 59 residues pruned to eliminate duplicates Z: 58 57.476 2.210 1.012 0.578 0.965 0.684 CB 1.646 58 residues pruned to eliminate duplicates Z: 57 52.012 2.222 0.963 0.530 0.929 0.643 CA 1.666 57 residues pruned to eliminate duplicates Z: 50 56.565 2.296 1.014 0.557 0.959 0.592 CB 1.723 50 residues pruned to eliminate duplicates Z: 86 75.639 2.280 1.046 0.616 0.941 0.706 CB 1.674 86 residues pruned to eliminate duplicates Z: 50 54.187 2.295 0.898 0.553 0.980 0.633 CB 1.722 50 residues pruned to eliminate duplicates Z: 52 43.944 2.169 0.835 0.533 0.941 0.627 CB 1.589 52 residues pruned to eliminate duplicates Z: 51 41.421 2.165 0.862 0.530 0.900 0.620 CB 1.567 51 residues pruned to eliminate duplicates Z: 86 74.984 2.283 1.012 0.594 0.953 0.647 CB 1.698 86 residues pruned to eliminate duplicates Z: 103 70.301 2.177 0.919 0.584 0.941 0.647 CB 1.633 103 residues pruned to eliminate duplicates Z: 84 71.534 2.267 1.022 0.602 0.904 0.663 CB 1.720 84 residues pruned to eliminate duplicates Z: 24 17.567 1.752 0.833 0.583 0.870 0.609 CB 1.211 22 residues pruned to eliminate duplicates Z: 6 4.558 1.557 0.862 0.412 1.000 0.800 CB 0.771 6 residues pruned to eliminate duplicates Z: 10 18.512 2.070 1.107 0.738 0.889 0.667 CB 1.286 10 residues pruned to eliminate duplicates Z: 26 19.156 1.808 0.671 0.604 0.920 0.600 CB 1.248 26 residues pruned to eliminate duplicates Z: 25 16.235 1.819 0.475 0.552 0.917 0.583 CB 1.280 25 residues pruned to eliminate duplicates Z: 25 16.584 1.768 0.702 0.588 0.833 0.542 CB 1.241 25 residues pruned to eliminate duplicates Z: 20 18.795 1.880 0.793 0.605 0.895 0.632 CB 1.294 20 residues pruned to eliminate duplicates Z: 24 17.565 1.808 0.618 0.584 0.870 0.739 CB 1.328 24 residues pruned to eliminate duplicates Z: 15 14.498 1.554 0.708 0.694 1.000 0.571 CB 1.223 15 residues pruned to eliminate duplicates Z: 23 20.916 1.855 0.819 0.611 0.909 0.591 CB 1.308 23 residues pruned to eliminate duplicates Z: 14 11.761 1.648 0.513 0.650 0.923 0.769 CB 1.233 14 residues pruned to eliminate duplicates Z: 17 14.923 1.610 0.704 0.603 1.000 0.375 CB 1.233 17 residues pruned to eliminate duplicates Z: 13 14.897 1.709 0.611 0.727 0.917 0.667 CA 1.389 13 residues pruned to eliminate duplicates Z: 12 16.344 1.786 0.574 0.715 1.000 0.727 CB 1.444 12 residues pruned to eliminate duplicates Z: 16 14.287 1.589 0.668 0.668 1.000 0.667 CA 1.191 16 residues pruned to eliminate duplicates Z: 15 13.880 1.666 0.581 0.652 0.929 0.714 CA 1.316 15 residues pruned to eliminate duplicates Z: 23 19.688 1.871 0.735 0.640 0.864 0.727 CB 1.313 23 residues pruned to eliminate duplicates Z: 29 15.505 1.694 0.493 0.444 0.893 0.571 CB 1.376 29 residues pruned to eliminate duplicates Z: 16 13.280 1.586 0.540 0.648 0.933 0.600 CB 1.311 16 residues pruned to eliminate duplicates 340 residues left after pruning, divided into chains as follows: A: 20 B: 20 C: 8 D: 184 E: 99 F: 9 CC for partial structure against native data = 44.52 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 4 used as input for final density modification = 0.300, Contrast = 0.597, Connect. = 0.732 for dens.mod. cycle 1 = 0.300, Contrast = 0.672, Connect. = 0.758 for dens.mod. cycle 2 = 0.300, Contrast = 0.790, Connect. = 0.783 for dens.mod. cycle 3 = 0.300, Contrast = 0.799, Connect. = 0.784 for dens.mod. cycle 4 = 0.300, Contrast = 0.807, Connect. = 0.785 for dens.mod. cycle 5 = 0.300, Contrast = 0.807, Connect. = 0.786 for dens.mod. cycle 6 = 0.300, Contrast = 0.809, Connect. = 0.787 for dens.mod. cycle 7 = 0.300, Contrast = 0.807, Connect. = 0.788 for dens.mod. cycle 8 = 0.300, Contrast = 0.807, Connect. = 0.788 for dens.mod. cycle 9 = 0.300, Contrast = 0.804, Connect. = 0.789 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 4.66 - 3.67 - 3.20 - 2.90 - 2.69 - 2.53 - 2.40 - 2.29 - 2.20 - 2.13 0.722 0.770 0.761 0.727 0.678 0.659 0.657 0.636 0.595 0.557 0.827 0.877 0.894 0.869 0.810 0.781 0.773 0.742 0.699 0.651 N 3352 3379 3333 3396 3346 3321 3408 3480 3391 3058 Estimated mean FOM = 0.677 Pseudo-free CC = 69.86 % Best trace (cycle 4 with CC 44.52%) was saved as ./1z85-2.1-parrot-noncs/1z85-2.1-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.3 - Setup, data input and phasing 3.3 - FFTs and peak-searches 9.8 - Sphere of influence 0.4 - Rest of density modification 0.0 - Alpha-helix search 632.9 - Tripeptide search 11761.7 - Chain tracing 0.0 - NCS analysis 19.0 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 01:12:22 Total time: 12427.56 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 208.1 Used memory is bytes: 24903560