++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 22:59:55 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: ./2okc-2.2-parrot-noncs/2okc-2.2-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2okc-2.2-parrot-noncs/2okc-2.2-parrot-noncs.ins Phases from ./2okc-2.2-parrot-noncs/2okc-2.2-parrot-noncs.phi Native data from ./2okc-2.2-parrot-noncs/2okc-2.2-parrot-noncs.hkl Listing output to ./2okc-2.2-parrot-noncs/2okc-2.2-parrot-noncs.lst Phases output to ./2okc-2.2-parrot-noncs/2okc-2.2-parrot-noncs.phs Poly-Ala trace output to ./2okc-2.2-parrot-noncs/2okc-2.2-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 46493 Reflections read from file ./2okc-2.2-parrot-noncs/2okc-2.2-parrot-noncs.phi 46493 Reflections read from file ./2okc-2.2-parrot-noncs/2okc-2.2-parrot-noncs.hkl 46493 Unique data, highest resolution = 2.200 Angstroms Anisotropic scaling: intensities multiplied by 0.000195h^2 +0.000025k^2 -0.000035l^2 +0.000000kl +0.000000hl +0.000000hk 3424 Reflections with d > 2.400 and 0 in range 2.400 > d > 2.200 added Density sharpening factor set to 0.45 Fourier grid = 128 x 128 x 53 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|> = 0.569 ** -f missing ?? ** = 0.274, Contrast = 0.088, Connect. = 0.517 for dens.mod. cycle 1 = 0.282, Contrast = 0.179, Connect. = 0.522 for dens.mod. cycle 2 = 0.296, Contrast = 0.379, Connect. = 0.652 for dens.mod. cycle 3 = 0.300, Contrast = 0.484, Connect. = 0.696 for dens.mod. cycle 4 = 0.300, Contrast = 0.542, Connect. = 0.717 for dens.mod. cycle 5 = 0.300, Contrast = 0.577, Connect. = 0.730 for dens.mod. cycle 6 = 0.300, Contrast = 0.598, Connect. = 0.739 for dens.mod. cycle 7 = 0.300, Contrast = 0.611, Connect. = 0.745 for dens.mod. cycle 8 = 0.300, Contrast = 0.619, Connect. = 0.749 for dens.mod. cycle 9 = 0.300, Contrast = 0.625, Connect. = 0.752 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2972 peaks > 0.5 sigma used to seed fragment search Space for about 1084 unique residues taking solvent into account 788 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 21 27.861 2.023 0.856 0.889 0.950 0.850 CB 1.258 B: 25 29.550 1.853 0.930 0.911 1.000 0.958 CB 1.196 21 residues pruned to eliminate duplicates C: 12 24.028 1.943 0.865 0.904 1.000 1.000 CB 1.424 D: 10 13.415 2.000 0.581 0.879 0.889 0.889 CB 1.154 E: 20 23.524 1.975 0.708 0.895 0.947 0.842 CA 1.211 20 residues pruned to eliminate duplicates F: 10 18.577 1.917 0.729 0.924 1.000 1.000 CB 1.312 G: 14 18.767 1.948 0.538 0.915 1.000 0.923 CB 1.228 14 residues pruned to eliminate duplicates H: 10 13.863 1.769 1.210 0.798 0.778 0.667 CB 1.171 I: 13 23.790 1.967 0.892 0.911 1.000 0.833 CB 1.308 13 residues pruned to eliminate duplicates J: 11 18.210 1.993 0.619 0.925 1.000 1.000 CA 1.252 10 residues pruned to eliminate duplicates K: 22 35.210 2.045 1.081 0.918 1.000 0.762 CA 1.273 25 residues pruned to eliminate duplicates L: 15 23.600 1.877 0.751 0.918 1.000 0.857 CA 1.354 M: 18 25.335 1.815 0.821 0.897 1.000 0.941 CB 1.330 10 residues pruned to eliminate duplicates N: 15 17.161 1.909 0.856 0.849 0.929 0.857 CB 1.034 O: 13 10.704 1.637 0.770 0.762 0.833 0.667 CB 1.014 P: 14 16.053 1.956 0.469 0.879 0.923 0.846 CB 1.217 14 residues pruned to eliminate duplicates Q: 14 20.604 1.895 1.008 0.903 0.846 0.692 CB 1.265 R: 10 10.779 1.782 0.747 0.768 0.889 0.889 CB 1.024 S: 13 13.680 1.763 0.582 0.590 0.917 0.750 CB 1.417 T: 10 13.455 1.983 0.914 0.874 0.889 0.667 CB 0.967 10 residues pruned to eliminate duplicates U: 11 22.331 1.733 1.447 0.886 0.900 0.800 CA 1.335 11 residues pruned to eliminate duplicates V: 7 12.592 1.951 0.748 0.637 1.000 0.500 CB 1.325 W: 13 22.731 1.840 1.106 0.871 1.000 0.917 CB 1.235 X: 8 5.480 1.684 0.550 0.463 0.714 0.571 CB 1.154 Y: 10 13.776 1.690 0.894 0.862 0.889 0.778 CB 1.185 Z: 13 16.833 1.770 0.660 0.859 1.000 0.833 CA 1.217 13 residues pruned to eliminate duplicates Z: 14 7.076 1.734 0.345 0.357 0.769 0.462 CB 1.276 Z: 9 12.983 2.071 0.453 0.903 0.875 0.875 CB 1.243 9 residues pruned to eliminate duplicates Z: 11 15.295 2.051 0.967 0.892 0.900 0.700 CB 0.957 11 residues pruned to eliminate duplicates Z: 20 25.624 2.013 0.659 0.910 1.000 0.895 CB 1.249 20 residues pruned to eliminate duplicates Z: 10 14.584 1.939 0.725 0.882 1.000 0.778 CB 1.052 10 residues pruned to eliminate duplicates Z: 14 20.037 1.811 1.167 0.845 0.923 0.538 CB 1.141 13 residues pruned to eliminate duplicates Z: 12 8.310 1.766 0.341 0.473 0.818 0.545 CB 1.329 Z: 14 15.540 1.837 0.466 0.900 1.000 1.000 CA 1.144 14 residues pruned to eliminate duplicates Z: 15 24.955 1.939 0.757 0.901 0.929 0.643 CA 1.506 15 residues pruned to eliminate duplicates Z: 6 2.795 1.625 0.037 0.476 0.800 0.800 CB 0.951 Z: 13 13.148 1.856 1.211 0.911 0.833 0.667 CB 0.787 Z: 22 29.392 1.952 0.841 0.932 1.000 0.952 CA 1.247 22 residues pruned to eliminate duplicates Z: 11 3.014 1.586 0.068 0.384 0.600 0.300 CB 1.060 Z: 6 11.976 1.865 1.098 0.667 0.800 0.800 O 1.466 Z: 23 37.910 2.007 1.083 0.932 0.955 0.773 CB 1.414 21 residues pruned to eliminate duplicates Z: 9 15.338 1.880 1.019 0.806 0.875 0.750 CA 1.250 8 residues pruned to eliminate duplicates Z: 13 16.755 1.814 0.721 0.818 0.917 0.667 CB 1.283 13 residues pruned to eliminate duplicates Z: 14 16.431 1.871 0.604 0.833 0.846 0.538 CA 1.347 14 residues pruned to eliminate duplicates Z: 26 14.360 1.648 0.518 0.507 0.960 0.440 CB 1.187 Z: 15 21.033 1.853 0.761 0.919 0.929 0.929 CB 1.307 14 residues pruned to eliminate duplicates Z: 23 34.760 2.016 1.100 0.920 0.864 0.636 CB 1.427 23 residues pruned to eliminate duplicates Z: 22 38.446 2.004 1.222 0.918 0.952 0.810 CB 1.395 22 residues pruned to eliminate duplicates Z: 11 18.187 1.889 0.703 0.915 1.000 1.000 CB 1.264 11 residues pruned to eliminate duplicates Z: 16 13.841 1.676 0.671 0.676 0.933 0.667 CA 1.162 13 residues pruned to eliminate duplicates Z: 11 8.465 1.544 0.440 0.761 0.900 0.700 CB 1.061 9 residues pruned to eliminate duplicates Z: 11 11.877 1.773 0.441 0.860 0.900 0.700 CA 1.201 10 residues pruned to eliminate duplicates Z: 16 23.718 1.790 1.000 0.912 1.000 0.733 CB 1.212 15 residues pruned to eliminate duplicates Z: 17 13.492 1.804 0.537 0.750 0.875 0.812 CB 1.113 Z: 19 18.269 1.825 0.895 0.900 1.000 0.500 CB 0.890 17 residues pruned to eliminate duplicates Z: 14 24.651 1.910 0.932 0.924 1.000 0.692 CB 1.301 14 residues pruned to eliminate duplicates Z: 6 8.534 1.949 0.273 0.868 1.000 0.800 CB 1.124 6 residues pruned to eliminate duplicates Z: 16 16.212 1.760 0.806 0.849 0.933 0.800 CB 1.046 15 residues pruned to eliminate duplicates Z: 10 7.662 1.754 0.449 0.626 0.889 0.778 CB 1.005 Z: 11 7.836 1.777 0.414 0.506 0.900 0.500 CB 1.090 Z: 23 21.095 1.941 0.616 0.817 0.955 0.818 CB 1.141 23 residues pruned to eliminate duplicates Z: 13 6.541 1.601 0.515 0.237 0.917 0.500 CB 1.153 Z: 13 19.080 1.959 0.956 0.934 1.000 0.500 CB 1.003 13 residues pruned to eliminate duplicates Z: 14 21.041 1.885 0.738 0.868 0.923 0.615 CA 1.411 14 residues pruned to eliminate duplicates Z: 8 4.293 1.356 0.372 0.539 0.857 0.571 N 0.980 Z: 12 11.153 1.825 0.349 0.635 0.909 0.727 CB 1.324 12 residues pruned to eliminate duplicates Z: 9 4.640 1.691 0.308 0.257 0.625 0.375 CB 1.569 9 residues pruned to eliminate duplicates Z: 6 10.824 1.649 1.056 0.813 0.800 0.600 CA 1.359 Z: 11 26.038 2.028 1.163 0.911 1.000 0.700 CB 1.331 11 residues pruned to eliminate duplicates Z: 7 2.110 1.554 0.235 0.250 0.667 0.500 CA 0.898 Z: 14 14.285 1.833 0.456 0.879 1.000 0.923 CB 1.076 14 residues pruned to eliminate duplicates Z: 10 13.698 1.771 0.858 0.818 1.000 0.667 CA 1.052 10 residues pruned to eliminate duplicates Z: 15 18.498 1.853 0.832 0.902 0.857 0.714 CB 1.211 15 residues pruned to eliminate duplicates Z: 10 18.750 1.977 0.885 0.889 1.000 0.778 CA 1.207 10 residues pruned to eliminate duplicates Z: 7 9.080 1.842 0.794 0.619 1.000 0.500 CB 1.003 5 residues pruned to eliminate duplicates Z: 10 13.007 1.825 0.603 0.769 0.889 0.556 CA 1.314 10 residues pruned to eliminate duplicates Z: 13 16.156 1.719 0.861 0.916 1.000 0.917 CB 1.029 10 residues pruned to eliminate duplicates Z: 11 11.248 1.838 0.598 0.875 1.000 0.700 CB 0.881 Z: 7 7.160 1.587 0.856 0.667 0.833 0.500 N 1.020 Z: 18 7.503 1.647 0.280 0.439 0.882 0.529 CB 1.043 Z: 18 18.996 1.935 0.612 0.840 0.941 0.882 CB 1.172 20 residues pruned to eliminate duplicates Z: 13 7.693 1.503 0.458 0.548 0.917 0.667 CB 1.056 Z: 10 9.602 1.732 0.601 0.846 1.000 0.667 CB 0.857 Z: 18 17.878 1.668 0.452 0.929 1.000 0.882 CB 1.253 Z: 16 23.982 1.921 0.852 0.903 0.933 0.867 CB 1.329 16 residues pruned to eliminate duplicates Z: 17 30.075 1.882 0.992 0.928 1.000 0.875 CB 1.405 17 residues pruned to eliminate duplicates Z: 16 13.618 1.653 0.792 0.927 0.933 0.600 CB 0.891 10 residues pruned to eliminate duplicates Z: 14 9.039 1.699 0.591 0.381 0.846 0.615 CB 1.244 Z: 15 15.004 1.634 0.854 0.729 0.929 0.714 CB 1.160 Z: 16 15.397 1.658 0.562 0.899 1.000 0.667 CB 1.098 16 residues pruned to eliminate duplicates Z: 10 12.248 1.645 0.662 0.917 1.000 0.778 CB 1.054 10 residues pruned to eliminate duplicates Z: 18 20.754 1.781 0.871 0.901 1.000 0.647 CB 1.078 18 residues pruned to eliminate duplicates Z: 17 28.352 1.844 1.093 0.919 1.000 0.688 CB 1.294 17 residues pruned to eliminate duplicates Z: 16 15.665 1.639 0.549 0.867 0.933 0.667 CA 1.249 16 residues pruned to eliminate duplicates Z: 8 6.063 1.618 0.158 0.541 0.857 0.429 CA 1.371 8 residues pruned to eliminate duplicates Z: 18 20.541 1.763 0.462 0.835 1.000 0.706 CB 1.448 18 residues pruned to eliminate duplicates Z: 26 15.669 1.930 0.544 0.542 0.920 0.640 CB 1.097 15 residues pruned to eliminate duplicates Z: 15 14.556 1.704 0.964 0.830 0.929 0.429 CB 0.941 11 residues pruned to eliminate duplicates Z: 26 18.480 1.859 0.695 0.596 0.840 0.640 CB 1.275 19 residues pruned to eliminate duplicates Z: 12 3.266 1.548 0.131 0.258 0.727 0.455 CB 1.020 Z: 15 19.175 1.793 0.878 0.895 1.000 0.786 CB 1.091 14 residues pruned to eliminate duplicates Z: 6 3.412 1.820 -0.021 0.399 0.800 0.600 CB 1.191 Z: 10 12.455 1.779 0.603 0.762 1.000 0.444 CB 1.154 10 residues pruned to eliminate duplicates Z: 6 2.831 1.643 0.498 0.588 0.600 0.600 CB 0.788 6 residues pruned to eliminate duplicates Z: 6 4.156 1.950 0.214 0.484 0.600 0.600 CB 1.329 Z: 18 18.452 1.677 0.613 0.934 1.000 0.765 CB 1.154 18 residues pruned to eliminate duplicates Z: 17 25.650 1.854 1.194 0.928 0.875 0.625 CB 1.262 17 residues pruned to eliminate duplicates Z: 16 16.285 1.676 0.698 0.908 1.000 0.533 CB 1.050 16 residues pruned to eliminate duplicates Z: 13 15.999 1.680 0.708 0.893 1.000 0.750 CB 1.155 13 residues pruned to eliminate duplicates Z: 7 7.877 1.578 0.589 0.508 1.000 0.333 CA 1.273 6 residues pruned to eliminate duplicates Z: 11 8.531 1.779 0.319 0.614 0.800 0.400 CB 1.291 Z: 13 13.655 1.948 0.443 0.839 1.000 0.917 CB 1.047 14 residues pruned to eliminate duplicates Z: 15 12.172 1.836 0.867 0.788 0.786 0.357 CB 0.938 14 residues pruned to eliminate duplicates Z: 23 35.462 1.926 1.383 0.892 0.955 0.773 CB 1.240 23 residues pruned to eliminate duplicates Z: 16 12.227 1.631 0.701 0.895 1.000 0.600 CB 0.816 16 residues pruned to eliminate duplicates Z: 6 4.267 1.805 0.425 0.354 0.800 0.400 CB 1.086 6 residues pruned to eliminate duplicates Z: 11 4.748 1.703 0.236 0.484 0.800 0.400 CB 0.906 11 residues pruned to eliminate duplicates Z: 14 11.295 1.898 0.627 0.395 0.846 0.615 CB 1.341 7 residues pruned to eliminate duplicates Z: 6 3.243 1.387 0.236 0.597 1.000 0.400 CB 0.772 6 residues pruned to eliminate duplicates Z: 12 4.185 1.595 0.378 0.200 0.818 0.273 N 1.003 12 residues pruned to eliminate duplicates Z: 15 16.452 1.882 0.725 0.799 1.000 0.714 CB 1.042 14 residues pruned to eliminate duplicates Z: 6 4.552 1.593 0.299 0.442 0.800 0.400 CB 1.306 Z: 13 10.044 1.759 0.282 0.508 0.917 0.500 CB 1.392 10 residues pruned to eliminate duplicates Z: 13 13.702 1.549 0.607 0.817 1.000 0.500 CB 1.206 25 residues pruned to eliminate duplicates Z: 12 21.217 1.866 0.961 0.872 1.000 0.818 CB 1.274 12 residues pruned to eliminate duplicates Z: 16 19.003 1.801 0.813 0.875 0.933 0.733 CB 1.171 16 residues pruned to eliminate duplicates Z: 6 5.090 1.659 0.451 0.298 1.000 0.400 CB 1.184 6 residues pruned to eliminate duplicates Z: 13 20.719 1.875 0.888 0.889 1.000 0.667 CA 1.216 14 residues pruned to eliminate duplicates Z: 8 6.672 1.497 0.686 0.484 0.857 0.571 O 1.185 Z: 7 5.280 1.460 0.297 0.456 1.000 0.667 N 1.191 Z: 7 6.595 1.803 0.602 0.736 0.833 0.667 CB 0.905 5 residues pruned to eliminate duplicates Z: 9 5.704 1.532 0.431 0.360 0.875 0.375 N 1.222 Z: 17 14.271 1.661 0.385 0.889 0.938 0.812 CB 1.191 17 residues pruned to eliminate duplicates Z: 35 20.492 1.923 0.611 0.665 0.882 0.618 CB 1.104 21 residues pruned to eliminate duplicates Z: 11 8.916 1.683 0.990 0.840 0.900 0.800 CB 0.698 11 residues pruned to eliminate duplicates Z: 22 40.189 2.034 1.365 0.927 0.952 0.667 CB 1.342 22 residues pruned to eliminate duplicates Z: 8 4.217 1.412 0.679 0.540 0.714 0.571 CB 0.905 Z: 6 5.118 1.695 0.554 0.336 0.800 0.600 O 1.299 Z: 19 16.249 1.858 0.581 0.896 1.000 0.944 CB 0.934 19 residues pruned to eliminate duplicates Z: 8 2.367 1.485 0.644 0.220 0.429 0.286 CA 1.188 8 residues pruned to eliminate duplicates Z: 11 11.065 1.571 0.606 0.868 0.900 0.800 CA 1.127 12 residues pruned to eliminate duplicates Z: 9 10.533 1.741 0.455 0.846 0.875 0.625 CA 1.249 9 residues pruned to eliminate duplicates Z: 7 2.343 1.726 0.364 0.238 0.667 0.333 CB 0.826 Z: 8 5.435 1.412 0.578 0.487 1.000 0.714 CB 0.934 Z: 18 22.664 1.759 0.824 0.901 0.941 0.471 CB 1.299 18 residues pruned to eliminate duplicates Z: 13 19.656 2.001 1.086 0.849 1.000 0.750 CB 1.008 13 residues pruned to eliminate duplicates Z: 14 20.626 1.941 0.779 0.846 1.000 0.846 CB 1.230 15 residues pruned to eliminate duplicates Z: 17 23.685 1.719 0.714 0.925 1.000 0.875 CB 1.410 17 residues pruned to eliminate duplicates Z: 14 17.791 1.807 0.490 0.874 1.000 0.692 CB 1.334 14 residues pruned to eliminate duplicates Z: 18 18.537 1.814 0.858 0.665 0.882 0.647 CB 1.298 18 residues pruned to eliminate duplicates Z: 16 16.744 1.948 0.561 0.873 1.000 0.800 CB 1.035 16 residues pruned to eliminate duplicates Z: 12 7.436 1.809 0.184 0.549 1.000 0.636 CB 0.998 12 residues pruned to eliminate duplicates Z: 9 11.553 1.651 0.346 0.861 1.000 0.875 CA 1.351 Z: 7 9.361 1.544 0.977 0.866 0.833 0.667 CA 1.099 Z: 15 23.787 1.891 0.990 0.899 0.929 0.643 CB 1.300 15 residues pruned to eliminate duplicates 6 1.384 1.394 0.285 0.514 0.400 0.400 N 0.851 ? Z: 6 12.799 1.904 0.914 0.827 0.800 0.800 CA 1.479 6 residues pruned to eliminate duplicates Z: 7 11.129 1.454 0.901 0.844 1.000 0.667 CA 1.223 6 residues pruned to eliminate duplicates Z: 11 12.034 1.565 0.481 0.856 1.000 0.600 O 1.211 11 residues pruned to eliminate duplicates Z: 25 21.460 1.830 0.665 0.629 0.917 0.708 CA 1.389 28 residues pruned to eliminate duplicates Z: 10 5.796 1.479 0.667 0.444 0.889 0.556 CB 0.934 6 residues pruned to eliminate duplicates Z: 24 32.455 1.989 1.071 0.903 0.913 0.478 CB 1.283 24 residues pruned to eliminate duplicates Z: 12 17.329 1.657 0.995 0.881 0.909 0.545 CA 1.259 9 residues pruned to eliminate duplicates Z: 13 8.745 1.850 0.446 0.395 0.833 0.750 CA 1.265 14 residues pruned to eliminate duplicates Z: 12 7.941 1.595 0.278 0.879 1.000 0.818 CB 0.852 12 residues pruned to eliminate duplicates Z: 15 29.027 1.924 0.856 0.920 1.000 0.857 CA 1.529 14 residues pruned to eliminate duplicates Z: 13 15.009 1.575 0.838 0.890 1.000 0.750 CA 1.077 8 residues pruned to eliminate duplicates Z: 15 14.113 1.698 0.923 0.859 1.000 0.643 CB 0.850 15 residues pruned to eliminate duplicates Z: 12 14.964 1.960 0.597 0.908 1.000 0.909 CB 1.024 12 residues pruned to eliminate duplicates Z: 10 4.887 1.595 0.503 0.283 0.889 0.444 CB 0.976 Z: 9 15.976 1.780 0.838 0.893 1.000 0.875 CB 1.240 9 residues pruned to eliminate duplicates Z: 13 13.622 1.720 1.023 0.890 1.000 0.833 CB 0.813 13 residues pruned to eliminate duplicates Z: 9 9.363 1.890 0.562 0.891 0.875 0.875 CA 0.922 9 residues pruned to eliminate duplicates Z: 15 16.970 1.831 0.800 0.910 0.929 0.714 CB 1.051 15 residues pruned to eliminate duplicates Z: 12 13.234 1.677 0.594 0.864 1.000 0.909 CA 1.094 12 residues pruned to eliminate duplicates Z: 7 6.340 1.542 1.081 0.794 1.000 0.500 CB 0.624 7 residues pruned to eliminate duplicates Z: 11 8.969 1.607 0.853 0.795 0.600 0.400 CA 1.226 11 residues pruned to eliminate duplicates Z: 18 8.787 1.659 0.485 0.428 0.765 0.647 CB 1.218 5 residues pruned to eliminate duplicates Z: 13 6.852 1.581 0.275 0.390 0.833 0.583 CB 1.323 7 residues pruned to eliminate duplicates Z: 10 17.307 2.020 0.971 0.892 0.889 0.889 CB 1.172 10 residues pruned to eliminate duplicates Z: 11 9.840 1.677 0.408 0.810 0.800 0.800 CA 1.258 11 residues pruned to eliminate duplicates Z: 13 11.766 1.840 0.766 0.379 0.917 0.750 CB 1.297 14 residues pruned to eliminate duplicates Z: 7 5.149 1.693 0.451 0.265 0.833 0.333 CB 1.342 7 residues pruned to eliminate duplicates Z: 14 17.928 1.793 0.617 0.908 1.000 0.769 CB 1.218 18 residues pruned to eliminate duplicates Z: 7 10.963 1.810 1.063 0.835 0.833 0.500 CB 1.077 7 residues pruned to eliminate duplicates Z: 7 3.085 1.548 0.187 0.835 0.833 0.833 CB 0.616 6 1.790 1.637 0.459 0.337 0.600 0.400 CB 0.667 ? Z: 12 19.541 2.055 0.787 0.918 1.000 0.909 CB 1.131 12 residues pruned to eliminate duplicates Z: 6 9.428 1.754 0.503 0.722 1.000 0.800 CA 1.309 6 residues pruned to eliminate duplicates Z: 15 15.811 1.739 1.006 0.903 0.857 0.286 CB 1.007 15 residues pruned to eliminate duplicates Z: 7 10.016 2.022 0.480 0.678 1.000 0.667 CB 1.160 6 residues pruned to eliminate duplicates Z: 16 13.698 1.650 0.617 0.893 1.000 0.867 CB 0.952 16 residues pruned to eliminate duplicates Z: 8 12.598 1.685 1.257 0.888 1.000 0.714 CB 0.902 8 residues pruned to eliminate duplicates Z: 8 8.239 1.596 1.076 0.467 0.857 0.429 CA 1.134 7 residues pruned to eliminate duplicates Z: 8 3.631 1.527 0.452 0.319 0.571 0.286 C 1.324 Z: 13 19.389 1.807 0.935 0.843 1.000 0.667 CB 1.192 13 residues pruned to eliminate duplicates Z: 9 2.451 1.525 0.109 0.356 0.750 0.375 CB 0.799 Z: 18 11.381 1.640 0.662 0.426 0.941 0.529 CB 1.162 13 residues pruned to eliminate duplicates Z: 10 4.102 1.622 0.298 0.400 0.667 0.333 CB 1.082 6 residues pruned to eliminate duplicates Z: 17 10.437 1.763 0.502 0.506 0.938 0.625 CB 1.045 11 residues pruned to eliminate duplicates Z: 15 8.242 1.634 0.542 0.306 0.857 0.357 CB 1.266 6 1.323 1.474 0.089 0.517 0.800 0.600 CB 0.453 ? Z: 17 13.298 1.861 0.749 0.538 0.875 0.562 CB 1.125 19 residues pruned to eliminate duplicates Z: 9 3.385 1.767 0.255 0.346 0.500 0.500 CB 1.276 9 residues pruned to eliminate duplicates Z: 27 17.725 1.862 0.712 0.561 0.885 0.731 CB 1.162 17 residues pruned to eliminate duplicates Z: 13 5.029 1.558 0.261 0.368 0.750 0.583 CB 1.134 12 residues pruned to eliminate duplicates Z: 13 17.113 1.902 0.902 0.826 1.000 0.750 CB 1.030 13 residues pruned to eliminate duplicates Z: 41 21.582 1.899 0.630 0.537 0.950 0.500 CB 1.119 45 residues pruned to eliminate duplicates Z: 13 12.720 1.866 0.587 0.882 1.000 0.667 CB 0.897 13 residues pruned to eliminate duplicates Z: 16 19.358 1.494 0.858 0.917 1.000 0.933 CA 1.271 12 residues pruned to eliminate duplicates Z: 12 14.449 1.667 0.652 0.892 1.000 0.909 CA 1.137 11 residues pruned to eliminate duplicates Z: 15 17.442 1.682 1.113 0.849 0.857 0.643 CB 1.134 16 residues pruned to eliminate duplicates Z: 14 26.438 1.870 1.096 0.923 1.000 0.923 CA 1.315 15 residues pruned to eliminate duplicates 7 0.718 1.289 0.350 0.411 0.667 0.667 CB 0.277 ? Z: 12 14.004 1.531 1.047 0.891 0.909 0.636 CB 1.066 12 residues pruned to eliminate duplicates Z: 27 17.763 1.783 0.764 0.541 0.923 0.654 CB 1.153 22 residues pruned to eliminate duplicates Z: 8 5.334 1.377 0.262 0.819 1.000 0.857 CA 0.880 8 residues pruned to eliminate duplicates Z: 11 14.746 1.719 0.512 0.903 1.000 0.800 CA 1.279 11 residues pruned to eliminate duplicates Z: 11 5.534 1.482 0.479 0.463 0.800 0.400 CB 1.037 Z: 6 3.235 1.838 -0.112 0.452 1.000 0.800 CB 0.931 5 residues pruned to eliminate duplicates Z: 6 6.593 1.497 0.705 0.890 1.000 1.000 CB 0.831 6 residues pruned to eliminate duplicates Z: 10 4.544 1.421 0.496 0.364 0.778 0.444 N 1.061 Z: 16 16.369 1.529 0.763 0.877 1.000 0.533 CA 1.139 16 residues pruned to eliminate duplicates Z: 17 4.855 1.713 0.155 0.298 0.875 0.375 CB 0.879 17 residues pruned to eliminate duplicates Z: 8 5.725 1.809 0.416 0.376 0.857 0.571 CB 1.125 7 residues pruned to eliminate duplicates Z: 11 8.120 1.552 0.693 0.461 0.800 0.800 CB 1.270 11 residues pruned to eliminate duplicates Z: 11 11.566 1.698 0.631 0.904 1.000 0.500 CB 0.941 11 residues pruned to eliminate duplicates Z: 6 3.726 1.744 0.112 0.366 1.000 0.600 CB 0.992 6 residues pruned to eliminate duplicates Z: 18 18.904 1.700 0.520 0.921 1.000 0.824 CB 1.249 18 residues pruned to eliminate duplicates Z: 18 19.753 1.658 0.574 0.878 1.000 0.765 CB 1.332 17 residues pruned to eliminate duplicates Z: 11 4.488 1.493 0.483 0.282 0.800 0.500 CB 1.024 11 residues pruned to eliminate duplicates Z: 9 14.239 1.852 0.528 0.882 1.000 0.875 CA 1.287 9 residues pruned to eliminate duplicates Z: 6 3.391 1.412 -0.015 0.610 0.800 0.800 CB 1.228 Z: 9 3.892 1.565 0.040 0.406 0.875 0.625 CB 1.067 Z: 16 6.711 1.648 0.460 0.315 0.800 0.667 CB 1.105 16 residues pruned to eliminate duplicates Z: 7 3.737 1.687 0.320 0.481 0.667 0.667 CB 1.047 7 residues pruned to eliminate duplicates Z: 20 17.258 1.905 0.776 0.456 1.000 0.526 CB 1.224 19 residues pruned to eliminate duplicates Z: 6 4.727 1.481 1.152 0.510 0.600 0.600 N 1.094 6 residues pruned to eliminate duplicates Z: 12 6.370 1.582 0.410 0.329 0.818 0.455 CB 1.270 12 residues pruned to eliminate duplicates Z: 23 22.763 1.851 0.714 0.605 1.000 0.864 CB 1.384 24 residues pruned to eliminate duplicates Z: 12 9.376 1.427 0.477 0.854 1.000 0.727 CB 0.990 7 residues pruned to eliminate duplicates Z: 15 8.676 1.638 0.679 0.312 0.857 0.643 CB 1.212 12 residues pruned to eliminate duplicates Z: 15 21.870 1.880 0.982 0.886 1.000 0.643 CB 1.132 15 residues pruned to eliminate duplicates Z: 6 2.411 1.509 0.420 0.348 0.800 0.400 CB 0.742 Z: 13 11.744 1.795 0.598 0.855 0.917 0.833 CB 0.952 13 residues pruned to eliminate duplicates Z: 25 17.042 1.833 0.504 0.570 0.958 0.625 CB 1.230 26 residues pruned to eliminate duplicates Z: 6 5.201 1.618 0.171 0.802 1.000 0.600 CB 0.943 6 residues pruned to eliminate duplicates Z: 8 2.290 1.372 0.202 0.312 0.714 0.429 CA 0.905 9 residues pruned to eliminate duplicates Z: 13 17.980 1.862 0.708 0.907 1.000 0.833 CB 1.160 13 residues pruned to eliminate duplicates Z: 9 8.316 1.645 0.488 0.772 0.750 0.500 N 1.259 9 residues pruned to eliminate duplicates Z: 16 10.218 1.778 0.653 0.299 0.933 0.800 CB 1.204 16 residues pruned to eliminate duplicates Z: 6 8.041 1.669 0.630 0.834 1.000 1.000 CB 0.991 6 residues pruned to eliminate duplicates Z: 17 15.222 1.520 0.751 0.842 0.938 0.875 CB 1.136 16 residues pruned to eliminate duplicates Z: 15 21.863 1.842 0.777 0.906 1.000 0.714 CB 1.270 15 residues pruned to eliminate duplicates Z: 9 4.577 1.781 0.403 0.232 0.750 0.250 CB 1.179 9 residues pruned to eliminate duplicates Z: 8 3.902 1.534 0.530 0.377 0.714 0.286 CB 1.003 14 residues pruned to eliminate duplicates Z: 6 2.956 1.408 0.075 0.424 0.800 0.400 C 1.181 Z: 6 3.555 1.282 0.526 0.404 0.800 0.400 O 1.125 Z: 7 10.446 1.808 0.308 0.842 1.000 0.667 CB 1.344 7 residues pruned to eliminate duplicates Z: 15 4.335 1.737 0.278 0.359 0.714 0.500 CB 0.851 15 residues pruned to eliminate duplicates Z: 9 8.792 1.738 0.988 0.826 0.750 0.500 CB 0.905 9 residues pruned to eliminate duplicates Z: 9 11.264 1.688 0.628 0.903 1.000 0.875 CB 1.033 9 residues pruned to eliminate duplicates Z: 6 2.134 1.077 0.816 0.821 0.800 0.600 CB 0.462 Z: 17 17.826 1.806 0.940 0.778 0.875 0.500 CB 1.138 17 residues pruned to eliminate duplicates Z: 14 11.497 1.868 0.772 0.842 0.923 0.692 CB 0.778 14 residues pruned to eliminate duplicates Z: 12 15.107 1.552 0.990 0.833 1.000 0.636 CB 1.107 13 residues pruned to eliminate duplicates Z: 8 3.899 1.453 0.399 0.382 0.714 0.714 CA 1.151 8 residues pruned to eliminate duplicates Z: 23 28.687 1.949 0.892 0.865 0.909 0.591 CB 1.337 23 residues pruned to eliminate duplicates Z: 15 16.420 1.725 0.636 0.899 1.000 0.714 CB 1.112 15 residues pruned to eliminate duplicates Z: 25 31.383 1.888 1.075 0.892 0.917 0.542 CB 1.282 25 residues pruned to eliminate duplicates Z: 7 3.892 1.473 0.177 0.461 1.000 0.333 CB 0.954 6 residues pruned to eliminate duplicates Z: 12 15.450 1.816 0.773 0.629 1.000 0.727 CB 1.282 14 residues pruned to eliminate duplicates Z: 6 4.825 1.498 0.370 0.762 0.800 0.600 CB 1.041 Z: 11 10.037 1.480 0.713 0.845 0.900 0.700 CB 1.034 11 residues pruned to eliminate duplicates Z: 15 18.687 1.742 0.797 0.907 1.000 0.929 CB 1.134 15 residues pruned to eliminate duplicates Z: 27 15.404 1.871 0.616 0.554 0.885 0.769 CB 1.072 27 residues pruned to eliminate duplicates Z: 14 21.345 1.815 1.171 0.863 0.846 0.462 CB 1.303 14 residues pruned to eliminate duplicates Z: 15 16.518 1.887 0.624 0.848 0.929 0.571 CB 1.151 15 residues pruned to eliminate duplicates Z: 8 2.336 1.376 0.186 0.334 0.714 0.571 N 0.909 Z: 24 11.589 1.763 0.321 0.450 0.870 0.652 CB 1.256 24 residues pruned to eliminate duplicates Z: 25 28.568 1.858 0.919 0.900 0.958 0.792 CB 1.219 25 residues pruned to eliminate duplicates Z: 14 12.227 1.916 0.609 0.507 0.846 0.692 CB 1.291 14 residues pruned to eliminate duplicates Z: 15 24.439 1.794 0.950 0.866 0.929 0.643 CB 1.471 15 residues pruned to eliminate duplicates Z: 14 6.249 1.494 0.497 0.430 0.846 0.462 CB 0.985 14 residues pruned to eliminate duplicates Z: 13 6.724 1.576 0.461 0.472 0.750 0.500 CB 1.156 17 residues pruned to eliminate duplicates Z: 12 11.633 1.757 0.307 0.569 1.000 0.727 N 1.428 12 residues pruned to eliminate duplicates Z: 6 5.337 1.466 0.269 0.828 1.000 0.600 CB 0.966 6 residues pruned to eliminate duplicates Z: 10 5.438 1.568 0.716 0.246 0.778 0.444 N 1.161 7 residues pruned to eliminate duplicates Z: 9 6.946 1.442 0.339 0.884 1.000 0.875 CB 0.919 9 residues pruned to eliminate duplicates Z: 7 4.606 1.527 0.364 0.539 1.000 0.333 CB 0.869 Z: 16 16.701 1.448 1.082 0.811 1.000 0.533 CA 1.091 17 residues pruned to eliminate duplicates Z: 7 2.904 1.200 0.694 0.294 0.833 0.333 N 0.882 Z: 11 5.905 1.588 0.370 0.514 0.800 0.400 CB 1.059 11 residues pruned to eliminate duplicates 6 1.974 1.249 0.787 0.124 0.800 0.200 O 0.792 ? Z: 17 8.328 1.661 0.487 0.347 0.812 0.688 CB 1.226 17 residues pruned to eliminate duplicates Z: 12 11.642 1.741 0.807 0.659 0.909 0.636 CB 1.059 26 residues pruned to eliminate duplicates Z: 10 4.750 1.545 0.416 0.342 0.778 0.556 CB 1.105 10 residues pruned to eliminate duplicates Z: 6 3.271 1.307 0.519 0.514 0.800 0.600 CB 0.908 Z: 11 10.717 1.646 0.764 0.791 0.800 0.500 CB 1.130 11 residues pruned to eliminate duplicates Z: 14 21.440 1.950 0.743 0.770 1.000 0.692 CA 1.377 14 residues pruned to eliminate duplicates Z: 8 5.107 1.830 0.365 0.433 0.857 0.429 CB 0.966 8 residues pruned to eliminate duplicates Z: 12 17.722 2.000 0.707 0.891 1.000 0.909 CB 1.125 12 residues pruned to eliminate duplicates Z: 14 21.769 1.833 0.793 0.907 0.923 0.769 CB 1.414 14 residues pruned to eliminate duplicates Z: 9 4.277 1.574 0.428 0.391 0.625 0.500 CB 1.208 9 residues pruned to eliminate duplicates Z: 30 14.871 1.667 0.690 0.520 0.931 0.552 CB 1.032 30 residues pruned to eliminate duplicates Z: 12 8.988 1.610 0.484 0.414 1.000 0.727 CB 1.241 12 residues pruned to eliminate duplicates Z: 6 2.240 1.342 0.393 0.293 0.800 0.800 CB 0.845 Z: 8 2.380 1.391 0.173 0.316 0.714 0.429 O 0.946 Z: 8 5.168 1.752 0.186 0.683 1.000 0.714 CB 0.795 8 residues pruned to eliminate duplicates Z: 17 19.297 1.845 0.862 0.858 0.875 0.500 CB 1.182 17 residues pruned to eliminate duplicates Z: 7 3.713 1.419 0.312 0.625 0.667 0.667 N 1.086 6 1.172 1.280 -0.154 0.366 0.800 0.400 CB 0.698 ? Z: 15 4.282 1.675 0.265 0.288 0.857 0.357 CB 0.800 5 residues pruned to eliminate duplicates Z: 9 4.677 1.546 0.580 0.505 0.625 0.625 CB 1.078 10 residues pruned to eliminate duplicates Z: 6 2.671 1.516 0.164 0.388 0.800 0.600 CB 0.953 5 residues pruned to eliminate duplicates Z: 8 3.820 1.411 0.253 0.428 0.857 0.571 N 1.027 Z: 6 4.013 1.468 0.457 0.421 0.800 0.200 CB 1.139 Z: 11 5.768 1.753 0.187 0.529 1.000 0.400 CB 0.852 11 residues pruned to eliminate duplicates Z: 7 2.000 1.507 0.386 0.083 0.667 0.167 N 1.006 Z: 6 3.942 1.414 0.264 0.464 1.000 0.800 O 1.023 Z: 7 5.684 1.546 0.426 0.527 0.833 0.833 CB 1.229 Z: 8 3.867 1.445 0.344 0.603 0.857 0.714 CB 0.796 Z: 13 8.469 1.623 0.588 0.464 0.833 0.333 CA 1.180 13 residues pruned to eliminate duplicates Z: 8 6.121 1.260 1.100 0.823 0.714 0.429 O 0.925 9 residues pruned to eliminate duplicates Z: 12 12.092 1.535 0.798 0.801 0.818 0.636 CA 1.241 12 residues pruned to eliminate duplicates 7 1.362 1.070 -0.041 0.435 0.833 0.667 N 0.695 ? Z: 37 20.684 1.835 0.875 0.670 0.917 0.667 CB 0.935 37 residues pruned to eliminate duplicates Z: 14 9.533 1.633 0.617 0.370 0.923 0.462 CA 1.247 14 residues pruned to eliminate duplicates Z: 6 4.603 1.480 0.438 0.386 1.000 0.800 C 1.091 Z: 7 11.788 1.889 0.991 0.781 0.833 0.500 CB 1.199 7 residues pruned to eliminate duplicates Z: 7 3.767 1.378 0.759 0.396 0.667 0.500 CA 1.062 Z: 14 6.845 1.798 0.488 0.304 0.846 0.615 CB 1.043 14 residues pruned to eliminate duplicates Z: 6 7.936 1.664 0.388 0.842 1.000 0.800 CB 1.145 6 residues pruned to eliminate duplicates Z: 8 5.271 1.441 0.416 0.495 0.857 0.429 CA 1.145 Z: 16 11.898 1.713 0.478 0.541 0.867 0.667 CA 1.345 16 residues pruned to eliminate duplicates Z: 13 6.005 1.384 0.228 0.812 0.917 0.750 CB 0.848 13 residues pruned to eliminate duplicates Z: 8 3.849 1.409 0.659 0.412 0.714 0.429 C 0.955 Z: 11 9.271 1.704 0.669 0.558 0.800 0.600 CB 1.218 11 residues pruned to eliminate duplicates Z: 8 5.610 1.518 0.664 0.355 0.857 0.286 O 1.146 Z: 6 2.749 1.379 0.409 0.526 1.000 0.400 C 0.617 Z: 13 8.029 1.874 0.434 0.479 0.833 0.500 CB 1.058 14 residues pruned to eliminate duplicates Z: 12 15.079 1.598 0.753 0.914 1.000 0.727 CB 1.148 12 residues pruned to eliminate duplicates Z: 11 11.599 1.651 0.365 0.897 1.000 1.000 O 1.165 11 residues pruned to eliminate duplicates Z: 22 5.654 1.488 0.510 0.292 0.762 0.381 CB 0.910 14 residues pruned to eliminate duplicates Z: 10 12.830 1.837 0.623 0.685 1.000 0.778 CB 1.211 10 residues pruned to eliminate duplicates Z: 15 13.267 1.811 0.585 0.804 0.929 0.714 CB 1.020 15 residues pruned to eliminate duplicates Z: 21 22.428 1.820 0.791 0.684 1.000 0.900 CB 1.300 21 residues pruned to eliminate duplicates Z: 23 45.686 2.010 1.311 0.944 1.000 0.864 CB 1.452 24 residues pruned to eliminate duplicates Z: 12 14.404 1.826 1.190 0.898 1.000 0.636 CB 0.777 12 residues pruned to eliminate duplicates Z: 25 18.976 1.851 0.534 0.589 0.958 0.708 CB 1.307 25 residues pruned to eliminate duplicates Z: 12 20.301 1.984 1.034 0.846 1.000 0.636 CB 1.127 12 residues pruned to eliminate duplicates Z: 11 2.921 1.287 0.279 0.463 0.800 0.500 CB 0.728 9 residues pruned to eliminate duplicates Z: 39 25.531 1.827 0.772 0.609 0.947 0.553 CB 1.217 34 residues pruned to eliminate duplicates Z: 7 4.771 1.483 0.615 0.208 1.000 0.500 CB 1.149 Z: 7 2.686 1.229 0.718 0.275 0.667 0.500 N 1.005 Z: 41 25.202 1.894 0.665 0.624 0.925 0.525 CB 1.216 46 residues pruned to eliminate duplicates Z: 8 2.660 1.566 0.087 0.290 0.857 0.571 CB 0.871 Z: 6 3.079 1.445 0.628 0.387 0.800 0.600 CA 0.825 6 residues pruned to eliminate duplicates Z: 11 3.641 1.319 0.206 0.421 0.700 0.500 CB 1.123 Z: 6 10.464 1.947 0.572 0.655 1.000 1.000 CA 1.325 6 residues pruned to eliminate duplicates Z: 14 17.265 1.824 0.689 0.867 0.923 0.692 CA 1.232 14 residues pruned to eliminate duplicates Z: 14 6.877 1.677 0.625 0.361 0.923 0.538 CB 0.881 14 residues pruned to eliminate duplicates Z: 7 3.386 1.208 0.442 0.571 0.833 0.667 N 0.889 Z: 9 2.710 1.313 0.213 0.479 0.750 0.375 CB 0.819 5 residues pruned to eliminate duplicates Z: 6 2.744 1.203 0.526 0.299 1.000 0.400 CB 0.836 Z: 11 2.603 1.326 0.703 0.102 0.700 0.300 CB 0.864 Z: 11 6.405 1.460 0.759 0.348 0.800 0.300 N 1.162 7 1.889 1.393 0.086 0.296 0.667 0.500 N 0.961 ? Z: 10 2.014 1.452 0.326 0.310 0.556 0.222 CB 0.775 Z: 24 6.411 1.548 0.498 0.318 0.826 0.478 CB 0.853 16 residues pruned to eliminate duplicates 622 residues left after pruning, divided into chains as follows: A: 7 B: 9 C: 13 D: 12 E: 8 F: 26 G: 12 H: 6 I: 27 J: 18 K: 13 L: 19 M: 42 N: 12 O: 18 P: 29 Q: 6 R: 15 S: 14 T: 27 U: 27 V: 16 W: 12 X: 27 Y: 14 Z: 13 Z: 13 Z: 12 Z: 23 Z: 18 Z: 50 Z: 30 Z: 15 Z: 19 CC for partial structure against native data = 31.22 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.457, Connect. = 0.685 for dens.mod. cycle 1 = 0.300, Contrast = 0.532, Connect. = 0.712 for dens.mod. cycle 2 = 0.300, Contrast = 0.637, Connect. = 0.747 for dens.mod. cycle 3 = 0.300, Contrast = 0.648, Connect. = 0.750 for dens.mod. cycle 4 = 0.300, Contrast = 0.658, Connect. = 0.753 for dens.mod. cycle 5 = 0.300, Contrast = 0.661, Connect. = 0.755 for dens.mod. cycle 6 = 0.300, Contrast = 0.664, Connect. = 0.757 for dens.mod. cycle 7 = 0.300, Contrast = 0.665, Connect. = 0.758 for dens.mod. cycle 8 = 0.300, Contrast = 0.666, Connect. = 0.759 for dens.mod. cycle 9 = 0.300, Contrast = 0.667, Connect. = 0.760 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3094 peaks > 0.5 sigma used to seed fragment search Space for about 1084 unique residues taking solvent into account 762 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 28 36.471 1.995 0.749 0.924 1.000 0.926 CB 1.412 B: 27 38.438 2.038 0.758 0.892 1.000 0.769 CB 1.512 28 residues pruned to eliminate duplicates C: 25 32.966 2.057 0.635 0.914 0.958 0.750 CB 1.477 25 residues pruned to eliminate duplicates D: 15 22.681 2.024 0.702 0.894 0.929 0.714 CA 1.359 E: 13 24.784 2.006 0.750 0.901 0.917 0.833 CB 1.586 F: 14 29.911 1.961 0.918 0.887 1.000 0.615 CB 1.590 G: 19 20.355 1.893 0.458 0.883 1.000 0.778 CB 1.257 H: 12 16.998 2.070 0.555 0.843 0.818 0.818 CA 1.448 12 residues pruned to eliminate duplicates I: 15 22.217 1.931 0.711 0.887 1.000 0.857 CB 1.296 J: 25 39.937 2.079 0.786 0.936 1.000 0.917 CB 1.530 25 residues pruned to eliminate duplicates K: 19 21.841 1.929 0.490 0.868 0.944 0.778 CB 1.386 19 residues pruned to eliminate duplicates L: 14 28.909 2.012 0.990 0.878 1.000 0.692 CA 1.454 13 residues pruned to eliminate duplicates M: 25 33.810 2.044 0.577 0.931 1.000 0.917 CB 1.496 25 residues pruned to eliminate duplicates N: 13 24.414 2.036 0.563 0.939 1.000 0.917 CA 1.539 14 residues pruned to eliminate duplicates O: 19 19.396 2.041 0.522 0.838 0.944 0.778 CB 1.165 P: 22 19.445 1.928 0.313 0.858 1.000 0.857 CB 1.234 22 residues pruned to eliminate duplicates Q: 10 15.382 2.024 0.413 0.570 1.000 0.778 CB 1.675 R: 12 17.695 2.018 0.474 0.871 1.000 0.909 CA 1.309 12 residues pruned to eliminate duplicates S: 10 11.004 1.835 0.775 0.740 0.889 0.667 CB 1.021 T: 15 26.040 2.049 0.698 0.907 1.000 0.714 CA 1.421 15 residues pruned to eliminate duplicates U: 11 15.007 1.789 0.965 0.742 0.900 0.600 CB 1.208 V: 16 20.609 1.745 0.765 0.918 0.933 0.867 CA 1.305 W: 14 16.227 1.824 0.521 0.936 1.000 1.000 CA 1.130 14 residues pruned to eliminate duplicates X: 15 22.313 2.062 0.703 0.886 0.929 0.857 CA 1.319 15 residues pruned to eliminate duplicates Y: 13 23.200 1.954 0.850 0.831 1.000 0.583 CA 1.391 Z: 15 22.771 1.924 0.755 0.906 1.000 0.786 CA 1.282 15 residues pruned to eliminate duplicates Z: 14 22.340 2.015 0.390 0.917 1.000 0.923 CA 1.561 14 residues pruned to eliminate duplicates Z: 26 38.265 2.084 0.800 0.903 0.960 0.800 CB 1.515 26 residues pruned to eliminate duplicates Z: 14 8.429 1.798 0.455 0.318 0.846 0.462 CA 1.291 Z: 13 19.143 1.987 0.816 0.929 1.000 0.917 CA 1.072 13 residues pruned to eliminate duplicates Z: 12 22.534 1.936 0.977 0.882 0.909 0.818 CB 1.413 Z: 25 44.839 2.059 1.083 0.923 1.000 0.708 CB 1.500 25 residues pruned to eliminate duplicates Z: 19 24.813 1.907 0.735 0.907 1.000 0.722 CB 1.257 19 residues pruned to eliminate duplicates Z: 24 45.292 2.121 1.113 0.921 1.000 0.826 CB 1.483 25 residues pruned to eliminate duplicates Z: 12 16.072 1.768 0.696 0.848 1.000 0.727 CA 1.199 Z: 13 10.811 2.048 0.657 0.403 0.667 0.417 CB 1.528 Z: 7 11.546 2.037 0.760 0.827 0.833 0.833 CB 1.189 7 residues pruned to eliminate duplicates Z: 16 20.238 1.852 0.519 0.875 1.000 0.800 CA 1.350 16 residues pruned to eliminate duplicates Z: 14 19.984 1.903 0.712 0.860 1.000 0.692 CB 1.251 11 residues pruned to eliminate duplicates Z: 13 23.873 2.032 0.705 0.902 0.917 0.833 CB 1.548 13 residues pruned to eliminate duplicates Z: 19 21.136 1.964 0.615 0.905 1.000 0.944 CB 1.118 19 residues pruned to eliminate duplicates Z: 13 19.092 2.084 0.992 0.875 0.833 0.583 CB 1.158 Z: 25 39.669 2.045 1.104 0.896 0.917 0.792 CB 1.471 25 residues pruned to eliminate duplicates Z: 19 24.193 1.935 0.672 0.876 0.944 0.833 CB 1.357 19 residues pruned to eliminate duplicates Z: 24 40.148 2.087 0.983 0.892 0.957 0.913 CB 1.520 24 residues pruned to eliminate duplicates Z: 10 6.493 1.906 0.046 0.491 0.889 0.556 CB 1.232 Z: 26 42.875 2.050 1.009 0.913 1.000 0.760 CB 1.473 26 residues pruned to eliminate duplicates Z: 9 3.649 1.568 -0.062 0.447 0.750 0.625 N 1.234 Z: 12 14.832 1.795 0.488 0.917 1.000 1.000 CA 1.182 12 residues pruned to eliminate duplicates Z: 14 23.246 2.054 0.835 0.921 0.923 0.615 CB 1.304 13 residues pruned to eliminate duplicates Z: 10 11.924 1.876 0.299 0.853 0.889 0.778 CB 1.356 10 residues pruned to eliminate duplicates Z: 15 26.456 1.967 0.691 0.889 1.000 0.786 CA 1.531 15 residues pruned to eliminate duplicates Z: 15 22.748 1.886 0.922 0.828 1.000 0.714 CA 1.263 13 residues pruned to eliminate duplicates Z: 14 21.017 1.986 0.319 0.924 1.000 0.923 CA 1.562 14 residues pruned to eliminate duplicates Z: 18 21.982 2.022 0.650 0.906 1.000 0.765 CB 1.137 19 residues pruned to eliminate duplicates Z: 16 24.043 2.080 0.635 0.928 1.000 0.933 CB 1.279 16 residues pruned to eliminate duplicates Z: 15 16.720 1.898 0.604 0.816 0.929 0.571 CB 1.200 15 residues pruned to eliminate duplicates Z: 14 24.457 2.001 0.932 0.855 0.923 0.692 CA 1.402 14 residues pruned to eliminate duplicates Z: 7 8.180 1.848 0.581 0.557 1.000 0.833 CB 1.081 Z: 19 23.788 1.891 0.765 0.860 0.944 0.667 CB 1.307 19 residues pruned to eliminate duplicates Z: 7 3.596 1.797 0.153 0.286 0.833 0.667 CB 1.082 Z: 6 6.493 1.762 0.503 0.550 1.000 0.400 CB 1.045 Z: 15 17.829 1.972 0.503 0.881 0.929 0.786 CA 1.253 15 residues pruned to eliminate duplicates Z: 14 21.457 2.031 0.490 0.934 1.000 0.769 CA 1.371 14 residues pruned to eliminate duplicates Z: 7 7.840 2.129 0.074 0.496 1.000 0.500 CB 1.406 Z: 19 25.399 1.775 0.752 0.917 1.000 0.722 CB 1.358 16 residues pruned to eliminate duplicates Z: 18 19.873 2.053 0.426 0.856 1.000 0.765 CB 1.214 18 residues pruned to eliminate duplicates Z: 16 15.894 1.772 0.753 0.867 0.933 0.800 CB 1.036 Z: 8 9.014 1.762 0.896 0.437 1.000 0.857 CB 1.089 Z: 14 24.813 1.982 0.735 0.889 1.000 0.923 CA 1.441 14 residues pruned to eliminate duplicates Z: 44 27.276 2.042 0.579 0.511 0.930 0.535 CB 1.372 28 residues pruned to eliminate duplicates Z: 17 23.842 2.060 0.829 0.933 1.000 0.812 CB 1.104 18 residues pruned to eliminate duplicates Z: 13 21.365 2.088 0.815 0.909 0.833 0.750 CA 1.387 13 residues pruned to eliminate duplicates Z: 12 17.951 1.891 1.016 0.928 1.000 0.909 CB 0.994 12 residues pruned to eliminate duplicates Z: 16 19.341 1.771 0.758 0.899 0.867 0.600 CB 1.323 16 residues pruned to eliminate duplicates Z: 12 26.786 2.145 0.919 0.913 0.909 0.727 CB 1.527 14 residues pruned to eliminate duplicates Z: 16 20.687 1.857 0.802 0.764 0.933 0.800 CB 1.353 Z: 39 23.143 1.948 0.532 0.499 0.895 0.553 CB 1.408 37 residues pruned to eliminate duplicates Z: 13 13.911 1.787 0.419 0.900 1.000 0.667 CB 1.132 10 residues pruned to eliminate duplicates Z: 14 20.576 1.985 0.790 0.862 0.846 0.769 CB 1.393 14 residues pruned to eliminate duplicates Z: 45 27.799 1.959 0.663 0.630 0.886 0.500 CB 1.284 33 residues pruned to eliminate duplicates Z: 12 14.314 1.985 0.306 0.906 1.000 0.909 CA 1.184 12 residues pruned to eliminate duplicates Z: 14 25.970 2.005 0.643 0.895 1.000 0.692 CB 1.568 14 residues pruned to eliminate duplicates Z: 18 26.441 2.002 0.834 0.907 1.000 0.706 CB 1.242 19 residues pruned to eliminate duplicates Z: 16 20.866 1.796 0.750 0.918 1.000 0.733 CB 1.209 16 residues pruned to eliminate duplicates Z: 13 20.720 1.984 0.601 0.842 0.917 0.500 CA 1.530 13 residues pruned to eliminate duplicates Z: 14 22.073 1.977 0.740 0.852 1.000 0.846 CB 1.317 14 residues pruned to eliminate duplicates Z: 11 24.186 2.020 0.749 0.927 1.000 0.900 CB 1.517 11 residues pruned to eliminate duplicates Z: 10 15.402 1.957 0.452 0.873 1.000 0.778 CB 1.315 10 residues pruned to eliminate duplicates Z: 25 48.291 2.067 1.118 0.941 1.000 0.833 CB 1.562 26 residues pruned to eliminate duplicates Z: 17 16.847 1.623 0.624 0.872 0.938 0.875 CA 1.241 Z: 13 23.561 1.822 0.871 0.914 1.000 0.750 N 1.411 Z: 12 19.894 1.914 0.579 0.827 1.000 0.545 CA 1.496 12 residues pruned to eliminate duplicates Z: 6 2.451 1.569 0.356 0.568 0.600 0.600 CB 0.804 6 residues pruned to eliminate duplicates Z: 13 16.305 1.991 0.231 0.920 1.000 0.917 CB 1.353 13 residues pruned to eliminate duplicates Z: 7 8.022 1.750 0.637 0.803 1.000 0.833 CA 0.877 6 residues pruned to eliminate duplicates Z: 6 5.065 1.841 0.340 0.469 0.800 0.600 CB 1.185 Z: 19 31.878 2.118 0.671 0.934 1.000 0.944 CA 1.480 19 residues pruned to eliminate duplicates Z: 18 25.412 2.025 0.777 0.930 1.000 0.941 CB 1.198 18 residues pruned to eliminate duplicates Z: 15 21.864 1.947 0.611 0.870 1.000 0.929 CA 1.360 15 residues pruned to eliminate duplicates Z: 14 16.567 1.816 0.721 0.906 1.000 0.923 CB 1.046 Z: 25 55.303 2.116 1.349 0.935 1.000 0.708 CB 1.583 25 residues pruned to eliminate duplicates Z: 6 8.570 1.919 0.011 0.840 1.000 0.800 CA 1.474 Z: 13 18.954 2.016 0.841 0.739 0.833 0.667 CB 1.428 15 residues pruned to eliminate duplicates Z: 30 19.491 1.807 0.656 0.525 0.931 0.448 CB 1.267 14 residues pruned to eliminate duplicates Z: 10 12.569 2.079 0.378 0.616 0.889 0.444 CB 1.475 6 residues pruned to eliminate duplicates Z: 12 19.486 1.937 0.918 0.904 1.000 0.727 CB 1.126 12 residues pruned to eliminate duplicates Z: 21 17.280 1.906 0.521 0.561 0.900 0.550 CB 1.397 21 residues pruned to eliminate duplicates Z: 15 21.914 1.844 0.887 0.857 0.929 0.643 CB 1.335 13 residues pruned to eliminate duplicates Z: 19 22.348 1.729 0.840 0.899 0.944 0.722 CA 1.253 19 residues pruned to eliminate duplicates Z: 17 18.613 1.884 0.699 0.898 1.000 0.812 CB 1.040 17 residues pruned to eliminate duplicates Z: 14 16.004 1.731 0.496 0.870 1.000 0.846 CA 1.251 14 residues pruned to eliminate duplicates Z: 26 36.827 2.048 0.817 0.918 1.000 0.840 CB 1.397 26 residues pruned to eliminate duplicates Z: 16 14.592 1.758 0.700 0.861 0.933 0.667 CB 0.992 16 residues pruned to eliminate duplicates Z: 11 18.880 1.936 0.685 0.876 1.000 0.800 CA 1.330 11 residues pruned to eliminate duplicates Z: 25 47.061 2.105 1.094 0.950 1.000 0.833 CB 1.504 25 residues pruned to eliminate duplicates Z: 23 36.360 2.057 1.290 0.838 0.864 0.273 CB 1.423 23 residues pruned to eliminate duplicates Z: 7 7.998 1.869 0.134 0.834 1.000 0.667 CB 1.155 7 residues pruned to eliminate duplicates Z: 13 28.672 2.117 0.936 0.904 1.000 0.667 CB 1.438 14 residues pruned to eliminate duplicates Z: 13 22.351 2.059 0.653 0.869 0.917 0.750 CB 1.510 13 residues pruned to eliminate duplicates Z: 19 23.268 1.770 0.640 0.927 1.000 0.778 CA 1.325 19 residues pruned to eliminate duplicates Z: 13 14.143 2.018 0.903 0.779 0.667 0.500 CA 1.247 13 residues pruned to eliminate duplicates Z: 6 6.530 1.632 0.446 0.465 1.000 0.400 CB 1.283 Z: 8 8.495 1.915 0.488 0.655 1.000 0.714 CB 0.975 8 residues pruned to eliminate duplicates Z: 14 25.033 1.943 0.885 0.921 1.000 0.538 CB 1.335 14 residues pruned to eliminate duplicates Z: 13 8.234 1.962 0.245 0.513 0.917 0.500 CB 1.048 8 residues pruned to eliminate duplicates Z: 12 20.299 2.082 0.753 0.885 0.909 0.636 CA 1.332 12 residues pruned to eliminate duplicates Z: 16 9.281 1.825 0.189 0.450 0.933 0.733 CA 1.246 Z: 18 20.236 1.947 0.285 0.899 1.000 0.765 CB 1.402 18 residues pruned to eliminate duplicates Z: 9 9.647 1.637 0.151 0.864 1.000 1.000 CA 1.328 Z: 14 22.765 2.014 0.657 0.814 1.000 0.692 CB 1.440 14 residues pruned to eliminate duplicates Z: 14 13.453 1.966 0.375 0.625 0.923 0.692 CA 1.329 14 residues pruned to eliminate duplicates Z: 10 7.745 1.899 0.155 0.581 0.889 0.333 CB 1.225 10 residues pruned to eliminate duplicates Z: 10 18.578 1.681 1.116 0.916 1.000 0.778 CA 1.229 Z: 21 13.567 1.531 0.685 0.818 0.950 0.700 CA 0.939 20 residues pruned to eliminate duplicates Z: 7 5.219 1.672 -0.007 0.719 1.000 0.667 CB 1.053 7 residues pruned to eliminate duplicates Z: 6 7.338 1.488 0.472 0.688 1.000 0.400 CB 1.261 6 residues pruned to eliminate duplicates Z: 16 14.232 1.856 0.295 0.573 1.000 0.667 CA 1.425 8 residues pruned to eliminate duplicates Z: 15 28.559 1.937 1.003 0.924 1.000 0.643 CB 1.381 15 residues pruned to eliminate duplicates Z: 12 20.983 1.951 0.587 0.921 0.909 0.636 CA 1.582 12 residues pruned to eliminate duplicates Z: 17 8.020 1.680 0.376 0.343 0.812 0.562 CB 1.266 Z: 19 25.148 1.983 0.837 0.889 1.000 0.778 CB 1.171 19 residues pruned to eliminate duplicates Z: 15 17.348 1.659 0.570 0.872 1.000 0.714 N 1.297 16 residues pruned to eliminate duplicates Z: 15 23.314 2.064 0.565 0.716 1.000 0.714 CA 1.586 13 residues pruned to eliminate duplicates Z: 14 23.152 1.980 0.431 0.931 1.000 1.000 CA 1.584 14 residues pruned to eliminate duplicates Z: 14 20.860 1.965 0.453 0.908 0.923 0.846 CB 1.558 14 residues pruned to eliminate duplicates Z: 41 24.699 2.051 0.459 0.505 0.950 0.550 CB 1.367 41 residues pruned to eliminate duplicates Z: 8 9.481 1.818 0.774 0.549 0.857 0.714 CB 1.236 7 residues pruned to eliminate duplicates Z: 17 27.284 2.071 0.953 0.920 1.000 0.812 CB 1.188 17 residues pruned to eliminate duplicates Z: 26 23.844 1.874 0.745 0.620 0.960 0.640 CB 1.356 27 residues pruned to eliminate duplicates Z: 10 4.909 1.657 0.068 0.380 0.778 0.556 N 1.350 7 residues pruned to eliminate duplicates Z: 16 23.193 1.902 0.745 0.904 0.933 0.867 CB 1.377 16 residues pruned to eliminate duplicates Z: 16 27.895 2.071 0.817 0.867 1.000 0.667 CB 1.400 16 residues pruned to eliminate duplicates 6 1.498 1.531 -0.252 0.547 0.600 0.400 CB 0.931 ? Z: 11 8.362 1.669 0.603 0.842 0.800 0.500 CB 0.920 Z: 16 17.838 1.887 0.737 0.580 1.000 0.800 CA 1.301 16 residues pruned to eliminate duplicates Z: 19 24.010 1.949 0.716 0.849 0.944 0.667 CB 1.328 19 residues pruned to eliminate duplicates Z: 11 3.420 1.542 0.746 0.306 0.600 0.400 CB 0.831 Z: 7 6.632 1.842 0.748 0.725 1.000 0.833 CB 0.686 7 residues pruned to eliminate duplicates Z: 18 18.765 1.993 0.348 0.910 1.000 0.882 CB 1.201 17 residues pruned to eliminate duplicates Z: 18 15.297 1.934 0.716 0.401 0.824 0.471 CA 1.506 16 residues pruned to eliminate duplicates Z: 6 11.254 1.793 0.654 0.858 1.000 0.800 CB 1.249 7 residues pruned to eliminate duplicates Z: 15 20.053 1.994 0.758 0.818 0.857 0.643 CB 1.354 15 residues pruned to eliminate duplicates Z: 8 2.955 1.727 0.119 0.353 0.714 0.571 CB 0.949 7 residues pruned to eliminate duplicates Z: 6 3.762 1.366 -0.008 0.555 1.000 0.600 C 1.176 6 residues pruned to eliminate duplicates Z: 8 5.623 1.821 -0.029 0.452 0.857 0.571 CA 1.473 8 residues pruned to eliminate duplicates Z: 16 15.070 1.744 0.600 0.838 0.933 0.733 CB 1.116 17 residues pruned to eliminate duplicates Z: 7 4.434 1.709 0.057 0.419 0.833 0.333 CA 1.308 Z: 26 34.966 2.013 0.703 0.894 1.000 0.920 CB 1.464 26 residues pruned to eliminate duplicates Z: 8 8.968 1.471 0.630 0.827 0.857 0.571 N 1.243 Z: 13 10.515 1.838 0.667 0.391 0.833 0.583 CB 1.334 14 residues pruned to eliminate duplicates Z: 7 5.239 1.401 0.336 0.724 1.000 0.500 N 0.933 6 1.544 1.471 0.286 0.316 0.600 0.600 CB 0.745 ? Z: 25 49.338 2.097 1.108 0.927 1.000 0.958 CA 1.597 25 residues pruned to eliminate duplicates Z: 24 21.629 2.047 0.698 0.556 0.957 0.739 CA 1.285 24 residues pruned to eliminate duplicates Z: 15 12.395 1.585 0.624 0.898 0.786 0.643 N 1.172 15 residues pruned to eliminate duplicates Z: 14 26.620 2.066 0.843 0.828 1.000 0.615 CB 1.460 18 residues pruned to eliminate duplicates Z: 14 25.012 1.940 0.815 0.896 1.000 0.538 CB 1.411 14 residues pruned to eliminate duplicates Z: 10 6.858 1.511 0.313 0.628 1.000 0.556 CB 1.021 Z: 13 10.853 1.746 0.478 0.490 0.917 0.500 CB 1.337 Z: 8 4.775 1.762 0.421 0.360 1.000 0.714 CB 0.839 8 residues pruned to eliminate duplicates Z: 7 10.601 1.809 0.795 0.686 1.000 1.000 CB 1.124 Z: 7 9.505 1.805 0.584 0.727 0.833 0.833 CB 1.328 7 residues pruned to eliminate duplicates Z: 10 16.392 1.847 0.618 0.872 1.000 0.556 CB 1.333 10 residues pruned to eliminate duplicates Z: 17 8.496 1.852 0.207 0.363 0.875 0.562 CA 1.258 Z: 9 7.698 1.729 0.704 0.499 0.875 0.500 CB 1.057 Z: 18 9.856 1.802 0.131 0.464 0.941 0.765 CA 1.294 18 residues pruned to eliminate duplicates Z: 13 12.341 1.837 0.558 0.879 1.000 0.500 CB 0.903 13 residues pruned to eliminate duplicates Z: 6 5.691 1.799 0.430 0.732 0.800 0.200 CB 1.004 6 residues pruned to eliminate duplicates Z: 17 21.881 1.948 0.685 0.659 0.938 0.812 CB 1.534 17 residues pruned to eliminate duplicates Z: 14 26.979 2.047 0.678 0.906 1.000 0.769 CB 1.549 14 residues pruned to eliminate duplicates Z: 11 8.390 1.629 0.551 0.878 0.900 0.500 CB 0.847 11 residues pruned to eliminate duplicates Z: 12 11.110 2.054 0.385 0.763 0.727 0.545 CB 1.282 12 residues pruned to eliminate duplicates Z: 17 23.877 1.889 1.273 0.901 1.000 0.688 CB 0.993 17 residues pruned to eliminate duplicates Z: 8 7.762 1.988 0.039 0.714 1.000 0.429 CB 1.170 8 residues pruned to eliminate duplicates Z: 10 8.871 1.589 0.347 0.801 0.889 0.444 CA 1.195 10 residues pruned to eliminate duplicates Z: 8 6.798 1.750 0.249 0.726 0.857 0.714 CA 1.118 7 residues pruned to eliminate duplicates Z: 14 7.137 1.900 0.302 0.510 0.769 0.615 CB 1.030 15 residues pruned to eliminate duplicates Z: 7 4.985 1.462 0.396 0.623 1.000 0.667 CB 0.888 Z: 13 16.077 1.863 0.778 0.877 1.000 0.667 CB 1.018 12 residues pruned to eliminate duplicates Z: 13 20.261 2.028 0.434 0.944 1.000 1.000 CA 1.392 13 residues pruned to eliminate duplicates Z: 16 22.734 1.878 0.578 0.924 1.000 0.800 CA 1.391 16 residues pruned to eliminate duplicates Z: 18 20.088 1.748 0.651 0.891 1.000 0.882 CA 1.213 18 residues pruned to eliminate duplicates Z: 19 21.953 1.931 0.691 0.841 0.889 0.833 CB 1.330 19 residues pruned to eliminate duplicates Z: 9 9.431 1.590 0.480 0.861 1.000 1.000 CA 1.041 9 residues pruned to eliminate duplicates Z: 9 12.729 1.678 0.415 0.888 1.000 0.875 CB 1.366 9 residues pruned to eliminate duplicates Z: 12 15.092 1.748 0.618 0.911 1.000 0.545 CB 1.140 12 residues pruned to eliminate duplicates Z: 9 14.318 1.821 0.670 0.893 1.000 1.000 CA 1.195 9 residues pruned to eliminate duplicates Z: 13 15.085 1.686 0.564 0.909 1.000 1.000 CA 1.172 13 residues pruned to eliminate duplicates Z: 10 5.096 1.761 0.021 0.538 0.667 0.444 CB 1.365 7 residues pruned to eliminate duplicates Z: 15 15.670 1.867 0.620 0.803 0.857 0.786 CB 1.239 15 residues pruned to eliminate duplicates Z: 13 20.415 1.797 0.770 0.906 1.000 0.667 CB 1.318 13 residues pruned to eliminate duplicates Z: 6 5.084 1.435 0.473 0.658 1.000 0.600 CA 0.929 Z: 10 14.142 1.712 0.788 0.898 1.000 0.778 CA 1.102 10 residues pruned to eliminate duplicates Z: 10 9.396 1.840 0.708 0.411 0.778 0.556 CB 1.407 10 residues pruned to eliminate duplicates Z: 32 24.647 2.079 0.642 0.577 0.968 0.742 CB 1.245 32 residues pruned to eliminate duplicates Z: 6 2.452 1.770 -0.158 0.358 1.000 0.600 CB 0.857 Z: 7 2.509 1.476 0.613 0.393 1.000 0.667 CB 0.482 7 residues pruned to eliminate duplicates Z: 9 16.116 1.818 0.943 0.893 1.000 0.750 CA 1.158 9 residues pruned to eliminate duplicates Z: 14 19.488 2.051 0.600 0.777 0.923 0.846 CB 1.398 14 residues pruned to eliminate duplicates Z: 7 9.593 1.991 0.715 0.838 0.833 0.833 CB 1.029 7 residues pruned to eliminate duplicates Z: 7 7.613 1.824 0.656 0.803 0.667 0.500 CB 1.184 7 residues pruned to eliminate duplicates Z: 16 20.341 1.870 0.538 0.912 0.933 0.933 CB 1.386 16 residues pruned to eliminate duplicates Z: 12 8.826 1.789 0.509 0.448 0.818 0.364 CA 1.270 10 residues pruned to eliminate duplicates Z: 17 18.166 1.649 0.632 0.836 0.938 0.875 CA 1.347 16 residues pruned to eliminate duplicates Z: 12 8.675 1.659 0.389 0.831 1.000 0.455 CB 0.853 12 residues pruned to eliminate duplicates Z: 13 13.335 1.563 0.542 0.872 1.000 0.750 O 1.165 Z: 7 4.802 1.146 0.440 0.772 1.000 0.833 CA 0.934 Z: 10 7.089 1.430 0.779 0.786 0.778 0.556 N 0.929 10 residues pruned to eliminate duplicates Z: 26 49.589 2.030 1.358 0.935 1.000 0.720 CB 1.444 26 residues pruned to eliminate duplicates Z: 10 9.487 1.862 0.223 0.519 1.000 0.889 CA 1.363 10 residues pruned to eliminate duplicates Z: 12 16.444 1.880 0.936 0.912 1.000 0.545 CB 0.965 12 residues pruned to eliminate duplicates Z: 18 21.832 1.965 0.677 0.658 0.941 0.882 CB 1.474 18 residues pruned to eliminate duplicates Z: 14 10.380 1.979 0.296 0.365 0.923 0.615 CB 1.405 9 residues pruned to eliminate duplicates Z: 35 14.991 1.847 0.350 0.401 0.912 0.529 CB 1.255 35 residues pruned to eliminate duplicates Z: 18 13.805 1.674 0.804 0.866 1.000 0.412 CB 0.812 18 residues pruned to eliminate duplicates Z: 8 4.243 1.468 0.665 0.475 1.000 0.571 CB 0.673 Z: 8 7.673 1.699 0.026 0.847 1.000 0.714 CA 1.236 8 residues pruned to eliminate duplicates Z: 28 24.456 1.946 0.734 0.504 0.926 0.704 CB 1.501 26 residues pruned to eliminate duplicates Z: 13 15.494 1.721 0.888 0.914 1.000 0.583 CB 0.974 13 residues pruned to eliminate duplicates Z: 16 14.453 1.560 0.677 0.884 0.933 0.800 CA 1.104 14 residues pruned to eliminate duplicates Z: 10 9.845 1.566 0.428 0.811 1.000 0.778 CA 1.118 10 residues pruned to eliminate duplicates Z: 9 15.754 1.753 1.095 0.924 0.875 0.625 CA 1.217 9 residues pruned to eliminate duplicates Z: 13 11.711 1.976 0.274 0.548 0.833 0.500 CB 1.537 10 residues pruned to eliminate duplicates Z: 8 7.990 1.571 0.537 0.580 1.000 0.714 CB 1.157 9 residues pruned to eliminate duplicates Z: 14 22.304 1.975 0.506 0.913 1.000 0.769 CA 1.472 14 residues pruned to eliminate duplicates Z: 50 23.884 1.946 0.622 0.491 0.898 0.490 CB 1.215 50 residues pruned to eliminate duplicates Z: 15 24.165 1.917 0.839 0.865 1.000 0.571 CA 1.341 15 residues pruned to eliminate duplicates Z: 7 9.140 1.912 0.626 0.577 0.833 0.667 CA 1.337 Z: 10 12.757 1.623 0.736 0.871 1.000 0.889 CB 1.101 10 residues pruned to eliminate duplicates Z: 16 22.906 2.067 0.581 0.909 1.000 0.933 CB 1.285 17 residues pruned to eliminate duplicates Z: 7 6.627 1.507 0.413 0.669 1.000 0.667 O 1.086 Z: 6 3.040 1.190 0.174 0.696 1.000 0.600 C 0.814 Z: 6 8.705 1.731 0.263 0.876 1.000 1.000 CB 1.294 6 residues pruned to eliminate duplicates Z: 14 20.218 2.039 0.750 0.811 0.846 0.769 CB 1.417 14 residues pruned to eliminate duplicates Z: 14 10.882 1.609 0.608 0.761 0.769 0.692 O 1.202 14 residues pruned to eliminate duplicates Z: 29 27.582 2.030 0.860 0.723 0.964 0.643 CB 1.170 29 residues pruned to eliminate duplicates Z: 6 2.267 1.579 0.498 0.294 0.600 0.600 CB 0.899 6 1.595 1.293 0.473 0.376 0.600 0.400 C 0.713 ? Z: 18 7.100 1.682 0.412 0.325 0.765 0.471 CB 1.150 19 residues pruned to eliminate duplicates Z: 11 17.694 1.945 0.533 0.883 1.000 0.900 CB 1.357 11 residues pruned to eliminate duplicates Z: 14 22.405 2.002 0.969 0.919 0.846 0.462 CB 1.313 18 residues pruned to eliminate duplicates Z: 6 2.532 1.655 0.367 0.433 0.800 0.400 CB 0.671 Z: 7 4.628 1.468 0.358 0.800 1.000 0.833 CB 0.729 Z: 20 9.861 1.762 0.263 0.405 0.842 0.526 O 1.334 4 residues pruned to eliminate duplicates Z: 15 20.677 1.999 0.649 0.916 0.929 0.857 CA 1.274 15 residues pruned to eliminate duplicates Z: 7 3.677 1.355 0.477 0.699 0.833 0.667 N 0.751 Z: 10 11.418 1.790 0.540 0.605 0.889 0.556 CA 1.406 10 residues pruned to eliminate duplicates Z: 25 16.992 1.842 0.653 0.439 0.917 0.458 CB 1.324 22 residues pruned to eliminate duplicates Z: 12 12.789 1.758 0.522 0.571 1.000 0.818 CB 1.345 12 residues pruned to eliminate duplicates Z: 8 11.440 1.705 0.598 0.879 1.000 0.714 CA 1.151 8 residues pruned to eliminate duplicates Z: 22 16.781 1.886 0.397 0.556 0.952 0.476 CB 1.382 22 residues pruned to eliminate duplicates Z: 14 14.362 1.652 0.513 0.859 0.923 0.769 CA 1.270 14 residues pruned to eliminate duplicates Z: 13 17.679 1.711 0.645 0.900 1.000 0.750 CA 1.296 13 residues pruned to eliminate duplicates Z: 13 18.537 1.792 0.802 0.910 0.917 0.500 CB 1.281 13 residues pruned to eliminate duplicates Z: 18 18.419 1.753 0.710 0.841 0.882 0.824 CA 1.260 18 residues pruned to eliminate duplicates Z: 8 8.545 1.725 0.400 0.864 0.857 0.286 CB 1.145 7 residues pruned to eliminate duplicates Z: 17 22.655 1.766 0.709 0.912 1.000 0.812 CA 1.329 17 residues pruned to eliminate duplicates Z: 13 14.723 1.769 0.326 0.899 1.000 0.833 CB 1.294 13 residues pruned to eliminate duplicates Z: 17 23.520 1.941 0.681 0.879 1.000 0.875 CB 1.307 17 residues pruned to eliminate duplicates Z: 14 4.917 1.700 0.278 0.267 0.692 0.462 CB 1.183 17 residues pruned to eliminate duplicates Z: 16 22.299 1.842 0.709 0.941 1.000 0.800 CB 1.270 16 residues pruned to eliminate duplicates Z: 10 4.024 1.627 0.196 0.324 0.778 0.556 CB 1.076 Z: 11 7.528 1.705 0.357 0.679 0.900 0.500 CB 0.970 11 residues pruned to eliminate duplicates Z: 23 22.391 1.941 0.733 0.627 0.909 0.727 CA 1.385 23 residues pruned to eliminate duplicates Z: 13 22.857 2.022 0.757 0.883 1.000 0.750 CB 1.343 13 residues pruned to eliminate duplicates Z: 17 23.151 1.955 0.609 0.913 0.938 0.875 CB 1.389 17 residues pruned to eliminate duplicates Z: 19 24.513 1.717 0.954 0.904 0.944 0.500 CB 1.299 19 residues pruned to eliminate duplicates Z: 29 18.684 1.817 0.411 0.507 0.964 0.607 CB 1.418 29 residues pruned to eliminate duplicates Z: 14 15.362 1.629 0.564 0.846 1.000 0.923 O 1.242 20 residues pruned to eliminate duplicates Z: 9 7.649 1.608 0.664 0.514 0.750 0.625 CA 1.328 8 residues pruned to eliminate duplicates Z: 8 11.833 2.098 0.040 0.704 1.000 0.714 CB 1.702 9 residues pruned to eliminate duplicates Z: 25 16.099 1.791 0.360 0.528 0.958 0.500 CB 1.369 25 residues pruned to eliminate duplicates Z: 17 22.971 1.963 0.729 0.906 1.000 0.812 CB 1.203 17 residues pruned to eliminate duplicates Z: 10 8.637 1.703 0.346 0.890 0.889 0.778 CB 1.016 9 residues pruned to eliminate duplicates Z: 6 3.723 1.421 0.165 0.669 1.000 0.800 CB 0.860 Z: 12 18.267 2.006 0.660 0.910 0.909 0.455 CB 1.290 13 residues pruned to eliminate duplicates Z: 8 7.452 1.687 0.426 0.818 1.000 0.714 CB 0.888 8 residues pruned to eliminate duplicates Z: 16 7.834 1.736 0.394 0.395 0.667 0.467 CB 1.401 16 residues pruned to eliminate duplicates Z: 15 12.845 1.678 0.457 0.811 0.786 0.643 CA 1.364 15 residues pruned to eliminate duplicates Z: 8 2.013 1.525 0.041 0.361 0.857 0.571 CB 0.649 Z: 7 8.250 1.315 0.694 0.851 1.000 0.667 CB 1.118 7 residues pruned to eliminate duplicates Z: 6 3.970 1.516 0.655 0.469 0.600 0.400 CB 1.217 Z: 9 8.814 1.529 0.378 0.818 1.000 0.625 CB 1.123 9 residues pruned to eliminate duplicates Z: 16 16.137 1.648 0.400 0.846 0.933 0.733 O 1.437 16 residues pruned to eliminate duplicates Z: 13 16.205 1.840 0.759 0.896 1.000 0.917 CB 1.035 13 residues pruned to eliminate duplicates Z: 8 8.825 2.018 0.228 0.767 1.000 0.857 CB 1.062 8 residues pruned to eliminate duplicates Z: 9 16.883 1.765 0.883 0.900 1.000 0.750 CA 1.283 9 residues pruned to eliminate duplicates Z: 18 19.555 1.785 0.527 0.925 0.941 0.647 CB 1.297 18 residues pruned to eliminate duplicates Z: 15 6.355 1.585 0.359 0.372 0.857 0.571 CB 1.055 10 residues pruned to eliminate duplicates Z: 7 3.587 1.302 0.636 0.564 0.833 0.500 CB 0.775 Z: 13 11.336 1.870 0.399 0.483 0.917 0.750 CB 1.388 14 residues pruned to eliminate duplicates Z: 7 7.267 1.841 0.659 0.731 0.833 0.333 CB 0.947 7 residues pruned to eliminate duplicates Z: 13 16.361 1.823 0.607 0.783 0.917 0.500 CB 1.371 13 residues pruned to eliminate duplicates Z: 15 14.360 1.990 0.535 0.419 0.857 0.429 CB 1.594 15 residues pruned to eliminate duplicates Z: 6 4.374 1.706 0.373 0.512 1.000 0.600 CB 0.825 Z: 9 10.987 1.761 0.479 0.912 1.000 1.000 CA 1.056 9 residues pruned to eliminate duplicates Z: 24 28.499 2.052 0.496 0.899 0.957 0.870 CB 1.446 24 residues pruned to eliminate duplicates Z: 14 10.790 1.910 0.405 0.463 0.769 0.538 O 1.505 14 residues pruned to eliminate duplicates Z: 6 6.620 1.662 0.874 0.611 0.800 0.400 CB 1.070 6 residues pruned to eliminate duplicates Z: 8 5.580 1.691 0.240 0.490 0.857 0.571 CB 1.186 Z: 12 4.787 1.843 0.032 0.347 0.818 0.364 CB 1.095 12 residues pruned to eliminate duplicates Z: 6 2.480 1.469 0.080 0.574 0.800 0.600 CB 0.814 Z: 18 10.532 1.792 0.228 0.520 0.882 0.588 CB 1.289 18 residues pruned to eliminate duplicates Z: 8 8.336 2.013 0.357 0.687 0.857 0.714 CB 1.134 8 residues pruned to eliminate duplicates Z: 6 10.885 1.834 0.968 0.767 0.800 0.400 CB 1.331 6 residues pruned to eliminate duplicates Z: 7 3.326 1.488 0.569 0.360 0.667 0.333 CB 1.014 Z: 9 6.899 1.456 1.037 0.793 0.875 0.750 CB 0.727 8 residues pruned to eliminate duplicates Z: 9 8.586 1.584 0.453 0.794 0.875 0.750 CB 1.164 9 residues pruned to eliminate duplicates Z: 14 23.728 2.003 0.670 0.923 1.000 0.769 CA 1.382 14 residues pruned to eliminate duplicates Z: 14 10.802 1.668 0.526 0.620 0.923 0.769 CB 1.138 14 residues pruned to eliminate duplicates Z: 6 3.930 1.537 0.603 0.444 0.800 0.600 CA 0.945 Z: 20 17.683 1.915 0.546 0.565 0.947 0.895 CA 1.358 30 residues pruned to eliminate duplicates Z: 14 26.575 2.060 1.127 0.930 0.923 0.692 CA 1.274 14 residues pruned to eliminate duplicates Z: 24 49.128 2.111 1.292 0.925 1.000 0.652 CB 1.485 24 residues pruned to eliminate duplicates Z: 14 6.938 1.797 0.471 0.318 0.923 0.538 CB 0.964 14 residues pruned to eliminate duplicates Z: 15 11.701 1.780 0.570 0.439 0.857 0.286 CB 1.391 15 residues pruned to eliminate duplicates Z: 16 17.329 1.749 0.917 0.874 1.000 0.533 CB 0.971 16 residues pruned to eliminate duplicates Z: 9 5.853 1.733 0.166 0.511 0.750 0.750 CB 1.351 7 residues pruned to eliminate duplicates Z: 13 6.700 1.977 0.427 0.479 0.750 0.583 CB 0.934 13 residues pruned to eliminate duplicates Z: 17 5.965 1.629 0.443 0.283 0.688 0.438 CB 1.179 17 residues pruned to eliminate duplicates Z: 18 17.561 1.989 0.473 0.885 0.941 0.882 CB 1.115 18 residues pruned to eliminate duplicates Z: 19 17.996 1.828 0.708 0.689 0.944 0.500 CB 1.209 27 residues pruned to eliminate duplicates Z: 19 20.441 2.043 0.594 0.663 0.889 0.667 CA 1.430 17 residues pruned to eliminate duplicates Z: 14 24.056 1.927 0.618 0.930 1.000 1.000 CA 1.497 13 residues pruned to eliminate duplicates 6 1.358 1.266 0.056 0.310 0.600 0.400 C 0.935 ? Z: 6 6.414 1.532 0.869 0.578 0.800 0.800 O 1.162 Z: 12 6.569 1.987 0.286 0.436 0.727 0.455 CB 1.139 12 residues pruned to eliminate duplicates Z: 17 15.640 1.925 0.493 0.450 0.938 0.625 CA 1.528 17 residues pruned to eliminate duplicates Z: 7 3.279 1.584 0.045 0.294 0.833 0.167 CB 1.222 7 residues pruned to eliminate duplicates Z: 12 18.067 1.927 0.744 0.903 1.000 0.909 CB 1.156 12 residues pruned to eliminate duplicates Z: 7 2.667 1.582 0.026 0.355 1.000 0.333 CB 0.784 Z: 12 6.893 1.587 0.396 0.449 0.909 0.727 CB 1.087 Z: 9 5.765 1.594 0.387 0.497 1.000 0.875 CB 0.924 Z: 7 3.805 1.428 0.905 0.474 0.833 0.500 CB 0.703 Z: 6 2.008 1.835 -0.126 0.402 0.800 0.600 CB 0.775 Z: 14 14.767 1.847 0.601 0.879 1.000 0.846 CB 1.004 14 residues pruned to eliminate duplicates Z: 27 25.613 1.974 0.604 0.576 1.000 0.769 CB 1.475 31 residues pruned to eliminate duplicates Z: 7 3.628 1.341 0.264 0.539 0.833 0.667 N 1.009 5 residues pruned to eliminate duplicates Z: 10 18.059 1.704 0.946 0.899 1.000 0.667 CA 1.297 10 residues pruned to eliminate duplicates Z: 14 15.078 1.564 0.582 0.908 0.923 0.538 O 1.300 14 residues pruned to eliminate duplicates Z: 7 3.889 1.578 0.241 0.530 1.000 0.500 CB 0.787 Z: 9 2.443 1.350 0.234 0.255 0.875 0.375 N 0.785 Z: 15 20.200 2.008 0.535 0.891 0.929 0.786 CA 1.356 15 residues pruned to eliminate duplicates Z: 6 3.057 1.675 0.109 0.291 0.800 0.800 CA 1.162 Z: 7 3.664 1.413 0.587 0.295 0.833 0.500 CB 1.007 Z: 8 8.363 1.477 0.542 0.643 1.000 0.429 O 1.214 Z: 16 12.862 1.771 0.228 0.901 1.000 0.600 CB 1.090 16 residues pruned to eliminate duplicates Z: 6 3.901 1.325 1.264 0.557 0.600 0.400 N 0.917 Z: 7 2.323 1.414 0.548 0.274 0.500 0.333 CA 1.120 Z: 14 13.913 1.717 0.520 0.832 0.923 0.769 CA 1.203 14 residues pruned to eliminate duplicates Z: 7 4.855 1.325 0.719 0.819 0.833 0.667 CB 0.792 7 residues pruned to eliminate duplicates Z: 10 10.936 1.700 0.975 0.496 0.778 0.444 N 1.402 Z: 9 7.204 1.639 0.342 0.732 0.875 0.625 CB 1.073 9 residues pruned to eliminate duplicates Z: 12 6.558 1.674 0.492 0.256 0.727 0.545 CA 1.440 12 residues pruned to eliminate duplicates Z: 8 3.299 1.377 0.214 0.661 0.857 0.286 CB 0.750 6 residues pruned to eliminate duplicates Z: 12 15.893 1.953 0.292 0.617 1.000 0.727 O 1.700 12 residues pruned to eliminate duplicates Z: 6 2.996 1.554 0.260 0.768 0.800 0.400 CB 0.675 Z: 15 17.919 1.652 0.681 0.877 0.929 0.786 CA 1.349 15 residues pruned to eliminate duplicates Z: 16 19.692 1.805 0.575 0.904 0.933 0.800 CA 1.364 16 residues pruned to eliminate duplicates Z: 7 6.116 1.674 0.463 0.317 1.000 0.500 CB 1.247 Z: 6 7.326 1.689 0.524 0.863 1.000 0.800 CA 0.934 5 residues pruned to eliminate duplicates Z: 11 20.172 1.885 0.760 0.930 1.000 0.600 CB 1.344 11 residues pruned to eliminate duplicates Z: 8 21.529 2.162 0.843 0.741 1.000 0.429 CA 1.645 8 residues pruned to eliminate duplicates Z: 6 8.111 1.680 0.393 0.596 1.000 0.800 CB 1.414 6 residues pruned to eliminate duplicates Z: 6 2.891 1.354 0.567 0.407 1.000 0.600 CB 0.672 Z: 19 20.755 2.057 0.555 0.671 0.944 0.667 CA 1.383 19 residues pruned to eliminate duplicates Z: 8 6.531 1.667 0.598 0.431 0.857 0.429 CB 1.161 8 residues pruned to eliminate duplicates Z: 11 21.499 1.978 0.925 0.797 1.000 0.900 CB 1.376 11 residues pruned to eliminate duplicates Z: 7 3.940 1.411 -0.107 0.690 1.000 0.500 O 1.072 Z: 14 27.778 1.960 0.871 0.902 1.000 0.769 CB 1.499 14 residues pruned to eliminate duplicates Z: 11 11.732 1.808 0.431 0.899 1.000 1.000 CB 1.025 11 residues pruned to eliminate duplicates Z: 27 25.574 1.922 0.716 0.599 1.000 0.769 CA 1.384 26 residues pruned to eliminate duplicates Z: 10 6.086 1.754 0.558 0.575 0.556 0.333 CB 1.243 17 residues pruned to eliminate duplicates Z: 7 5.449 1.726 0.110 0.488 1.000 0.500 CB 1.175 7 residues pruned to eliminate duplicates Z: 10 4.010 1.591 0.563 0.447 0.667 0.222 CB 0.852 10 residues pruned to eliminate duplicates Z: 11 5.860 1.744 0.468 0.344 0.800 0.500 CB 1.073 11 residues pruned to eliminate duplicates 6 1.965 1.408 0.322 0.296 0.800 0.600 CB 0.742 ? Z: 13 9.215 1.716 0.425 0.785 0.833 0.583 CB 1.016 13 residues pruned to eliminate duplicates Z: 13 26.656 2.024 1.102 0.862 1.000 0.750 CA 1.328 13 residues pruned to eliminate duplicates Z: 10 8.335 1.903 0.297 0.579 0.889 0.333 CB 1.174 11 residues pruned to eliminate duplicates Z: 6 4.369 1.587 0.483 0.495 0.600 0.600 O 1.390 Z: 8 8.607 1.626 0.469 0.684 1.000 0.714 CB 1.150 10 residues pruned to eliminate duplicates Z: 14 18.463 1.806 0.721 0.880 1.000 0.692 CB 1.194 14 residues pruned to eliminate duplicates Z: 21 12.854 1.782 0.455 0.565 0.850 0.600 CB 1.225 21 residues pruned to eliminate duplicates Z: 7 6.016 1.463 0.786 0.555 0.833 0.667 CB 1.069 7 residues pruned to eliminate duplicates Z: 10 15.368 1.689 1.057 0.884 1.000 0.778 CA 1.066 10 residues pruned to eliminate duplicates Z: 10 6.859 1.562 -0.068 0.849 1.000 0.778 CB 1.164 10 residues pruned to eliminate duplicates Z: 16 11.856 1.707 0.643 0.406 0.867 0.533 CA 1.390 16 residues pruned to eliminate duplicates Z: 12 18.262 1.903 0.477 0.839 1.000 0.545 CA 1.463 12 residues pruned to eliminate duplicates 6 1.203 1.200 0.495 0.298 0.600 0.400 O 0.626 ? Z: 17 8.616 1.779 0.344 0.405 0.875 0.500 CB 1.139 17 residues pruned to eliminate duplicates Z: 44 23.548 1.837 0.565 0.573 0.930 0.558 CB 1.252 48 residues pruned to eliminate duplicates Z: 19 28.562 2.133 0.522 0.944 1.000 0.889 CB 1.436 19 residues pruned to eliminate duplicates Z: 11 28.046 1.869 1.159 0.894 1.000 0.400 CA 1.577 11 residues pruned to eliminate duplicates Z: 17 12.206 1.835 0.256 0.556 0.938 0.625 CB 1.336 17 residues pruned to eliminate duplicates Z: 17 17.213 1.589 0.731 0.877 0.938 0.688 CA 1.211 15 residues pruned to eliminate duplicates Z: 6 3.772 1.549 0.162 0.523 0.800 0.400 CA 1.146 Z: 27 19.110 1.898 0.707 0.524 0.808 0.500 CA 1.399 26 residues pruned to eliminate duplicates Z: 17 11.154 1.630 0.525 0.513 0.875 0.312 CA 1.266 17 residues pruned to eliminate duplicates Z: 7 3.201 1.561 0.174 0.418 0.833 0.500 CB 0.933 Z: 16 11.603 1.731 0.339 0.652 0.867 0.733 N 1.295 16 residues pruned to eliminate duplicates Z: 6 2.441 1.181 0.508 0.564 0.600 0.200 N 0.961 Z: 9 8.843 1.745 0.209 0.662 1.000 0.625 N 1.275 Z: 21 11.288 1.535 0.522 0.481 0.900 0.550 N 1.224 21 residues pruned to eliminate duplicates Z: 24 19.124 1.841 0.596 0.624 0.870 0.652 CB 1.389 24 residues pruned to eliminate duplicates Z: 7 2.812 1.336 0.226 0.277 0.833 0.500 N 1.083 Z: 44 24.260 1.990 0.633 0.504 0.884 0.581 CB 1.283 44 residues pruned to eliminate duplicates Z: 12 4.615 1.885 0.034 0.201 0.909 0.273 CB 1.121 12 residues pruned to eliminate duplicates Z: 6 3.145 1.363 0.672 0.483 0.800 0.600 N 0.785 Z: 16 17.695 1.721 0.899 0.936 1.000 0.933 CB 0.973 16 residues pruned to eliminate duplicates Z: 16 19.381 1.777 0.750 0.886 1.000 0.667 CB 1.161 16 residues pruned to eliminate duplicates Z: 11 10.883 1.738 0.539 0.556 0.900 0.400 CA 1.354 11 residues pruned to eliminate duplicates Z: 11 14.621 2.038 0.367 0.542 1.000 0.500 CB 1.594 11 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 5.288 1.811 0.263 0.462 0.875 0.875 CB 0.971 9 residues pruned to eliminate duplicates Z: 15 17.598 1.689 0.524 0.879 1.000 0.643 N 1.325 15 residues pruned to eliminate duplicates Z: 22 16.222 1.974 0.580 0.470 0.810 0.524 CB 1.445 30 residues pruned to eliminate duplicates Z: 12 24.147 1.861 0.858 0.888 1.000 0.636 CA 1.517 12 residues pruned to eliminate duplicates Z: 14 13.856 1.799 0.466 0.691 0.923 0.462 CA 1.325 14 residues pruned to eliminate duplicates Z: 14 16.892 1.796 0.680 0.753 1.000 0.692 CA 1.239 14 residues pruned to eliminate duplicates Z: 30 17.433 1.852 0.423 0.546 0.862 0.414 CB 1.362 25 residues pruned to eliminate duplicates Z: 15 17.975 1.745 0.632 0.872 0.929 0.571 CA 1.324 15 residues pruned to eliminate duplicates Z: 15 21.112 1.803 0.750 0.823 1.000 1.000 CA 1.351 15 residues pruned to eliminate duplicates Z: 14 15.202 1.702 1.001 0.843 0.846 0.231 CB 1.089 14 residues pruned to eliminate duplicates Z: 15 17.787 1.750 0.732 0.799 0.929 0.714 N 1.300 15 residues pruned to eliminate duplicates Z: 15 13.461 1.678 0.786 0.704 0.929 0.571 CB 1.074 15 residues pruned to eliminate duplicates Z: 20 10.546 1.619 0.590 0.593 0.842 0.526 CB 1.021 20 residues pruned to eliminate duplicates Z: 16 14.889 1.704 0.794 0.760 1.000 0.733 CB 0.998 16 residues pruned to eliminate duplicates Z: 39 26.980 1.969 0.786 0.707 0.895 0.474 CB 1.152 39 residues pruned to eliminate duplicates Z: 13 16.352 1.836 0.771 0.850 0.917 0.833 CB 1.173 13 residues pruned to eliminate duplicates Z: 14 18.951 1.812 0.653 0.888 1.000 0.846 CB 1.264 14 residues pruned to eliminate duplicates Z: 11 14.930 1.916 0.914 0.815 0.900 0.800 CB 1.088 11 residues pruned to eliminate duplicates Z: 15 16.150 1.737 0.898 0.719 0.857 0.571 CB 1.253 15 residues pruned to eliminate duplicates Z: 12 12.845 1.861 0.417 0.863 0.909 0.636 CB 1.185 12 residues pruned to eliminate duplicates Z: 14 15.471 1.813 0.711 0.769 0.923 0.769 CB 1.180 14 residues pruned to eliminate duplicates Z: 8 7.338 1.735 0.464 0.416 1.000 0.571 CB 1.192 Z: 7 2.217 1.300 0.548 0.141 0.833 0.500 CB 0.842 7 residues pruned to eliminate duplicates Z: 9 5.508 1.639 0.417 0.307 0.875 0.375 CB 1.188 9 residues pruned to eliminate duplicates Z: 12 3.729 1.583 0.266 0.219 0.727 0.364 CB 1.074 10 residues pruned to eliminate duplicates Z: 6 9.216 1.848 0.696 0.491 1.000 1.000 CA 1.327 Z: 7 7.608 1.804 0.368 0.486 1.000 0.833 CA 1.277 7 residues pruned to eliminate duplicates Z: 22 22.474 2.005 0.612 0.650 0.905 0.857 CA 1.458 21 residues pruned to eliminate duplicates Z: 7 11.782 2.156 0.403 0.545 0.833 0.500 CB 1.826 7 residues pruned to eliminate duplicates Z: 24 24.946 1.960 0.628 0.708 0.913 0.783 CA 1.478 24 residues pruned to eliminate duplicates Z: 25 26.152 1.959 0.699 0.682 0.917 0.750 CA 1.480 24 residues pruned to eliminate duplicates Z: 15 31.122 1.984 0.917 0.927 1.000 0.786 CA 1.532 15 residues pruned to eliminate duplicates Z: 26 23.095 1.834 0.790 0.597 0.880 0.720 CB 1.457 26 residues pruned to eliminate duplicates Z: 15 26.158 1.986 0.708 0.923 1.000 0.857 CA 1.449 15 residues pruned to eliminate duplicates Z: 27 22.297 1.886 0.567 0.599 0.923 0.731 CB 1.458 27 residues pruned to eliminate duplicates Z: 20 29.072 2.029 0.788 0.721 1.000 0.789 CB 1.505 20 residues pruned to eliminate duplicates Z: 23 30.677 2.000 0.723 0.697 1.000 0.773 CA 1.585 24 residues pruned to eliminate duplicates Z: 14 27.555 2.051 0.624 0.919 1.000 0.769 CA 1.618 14 residues pruned to eliminate duplicates Z: 25 28.738 1.948 0.792 0.696 0.958 0.792 CB 1.465 25 residues pruned to eliminate duplicates Z: 24 27.573 1.990 0.813 0.661 0.913 0.739 CB 1.503 24 residues pruned to eliminate duplicates Z: 26 23.503 1.885 0.874 0.547 0.880 0.640 CB 1.445 26 residues pruned to eliminate duplicates Z: 25 23.382 1.943 0.797 0.536 0.833 0.625 CA 1.583 25 residues pruned to eliminate duplicates Z: 10 13.278 2.032 0.430 0.870 1.000 1.000 CB 1.111 10 residues pruned to eliminate duplicates Z: 12 18.506 1.957 0.783 0.868 1.000 0.818 CB 1.169 12 residues pruned to eliminate duplicates Z: 12 19.551 1.949 0.759 0.885 1.000 0.727 CA 1.242 12 residues pruned to eliminate duplicates Z: 15 14.006 1.873 0.683 0.694 0.929 0.571 CA 1.071 12 residues pruned to eliminate duplicates Z: 12 17.188 1.924 0.769 0.911 0.909 0.818 CB 1.187 12 residues pruned to eliminate duplicates Z: 11 19.732 2.022 0.787 0.909 1.000 0.700 CA 1.226 11 residues pruned to eliminate duplicates Z: 12 17.720 1.920 0.943 0.895 1.000 0.636 CB 1.027 12 residues pruned to eliminate duplicates Z: 12 18.692 1.929 0.820 0.902 1.000 0.727 CB 1.145 15 residues pruned to eliminate duplicates Z: 12 16.891 1.920 0.882 0.901 1.000 0.545 CB 1.006 12 residues pruned to eliminate duplicates Z: 12 17.199 1.946 0.760 0.888 1.000 0.727 CB 1.091 12 residues pruned to eliminate duplicates 6 1.925 1.660 0.092 0.667 0.800 0.600 CB 0.508 ? Z: 7 5.933 1.650 0.092 0.868 1.000 0.833 CB 0.982 7 residues pruned to eliminate duplicates Z: 6 5.267 1.602 0.146 0.678 1.000 0.800 CB 1.089 6 residues pruned to eliminate duplicates Z: 21 16.815 1.944 0.406 0.636 0.850 0.650 CA 1.425 21 residues pruned to eliminate duplicates Z: 23 22.185 2.030 0.629 0.622 0.909 0.636 CA 1.402 25 residues pruned to eliminate duplicates Z: 16 17.435 1.961 0.759 0.793 0.800 0.600 CA 1.262 16 residues pruned to eliminate duplicates Z: 17 21.613 2.120 0.621 0.705 0.938 0.688 CA 1.392 17 residues pruned to eliminate duplicates Z: 19 25.577 2.071 0.733 0.657 0.944 0.556 CA 1.537 19 residues pruned to eliminate duplicates Z: 22 18.218 1.888 0.601 0.572 0.905 0.429 CB 1.356 22 residues pruned to eliminate duplicates Z: 21 21.906 2.001 0.670 0.617 0.900 0.550 CA 1.458 21 residues pruned to eliminate duplicates Z: 18 21.852 2.058 0.803 0.698 0.882 0.471 CA 1.351 18 residues pruned to eliminate duplicates Z: 20 21.857 2.012 0.740 0.628 0.947 0.579 CB 1.340 20 residues pruned to eliminate duplicates Z: 19 27.028 2.099 0.690 0.676 1.000 0.556 CA 1.527 19 residues pruned to eliminate duplicates Z: 13 28.248 2.037 1.114 0.878 1.000 0.667 CA 1.375 13 residues pruned to eliminate duplicates Z: 19 20.928 2.060 0.674 0.665 0.889 0.500 CB 1.382 19 residues pruned to eliminate duplicates Z: 20 25.000 2.047 0.698 0.638 0.947 0.526 CA 1.531 20 residues pruned to eliminate duplicates Z: 21 22.712 1.989 0.784 0.626 0.900 0.550 CB 1.412 21 residues pruned to eliminate duplicates Z: 20 23.606 2.061 0.717 0.650 0.895 0.526 CB 1.487 20 residues pruned to eliminate duplicates Z: 15 21.915 2.000 0.950 0.753 0.929 0.500 CA 1.291 15 residues pruned to eliminate duplicates Z: 23 19.856 1.891 0.650 0.563 0.864 0.545 CB 1.479 23 residues pruned to eliminate duplicates Z: 20 22.519 2.023 0.589 0.658 1.000 0.737 CA 1.388 20 residues pruned to eliminate duplicates Z: 29 16.665 1.910 0.690 0.541 0.714 0.393 CB 1.312 29 residues pruned to eliminate duplicates Z: 11 6.013 1.527 0.752 0.415 0.800 0.400 CA 0.970 9 residues pruned to eliminate duplicates Z: 6 3.656 1.889 0.254 0.168 1.000 0.400 CA 1.033 6 residues pruned to eliminate duplicates Z: 19 10.441 1.732 0.356 0.393 0.944 0.556 CA 1.242 15 residues pruned to eliminate duplicates Z: 6 2.679 1.637 0.456 0.240 1.000 0.600 CA 0.679 6 residues pruned to eliminate duplicates Z: 18 11.174 1.755 0.387 0.431 0.941 0.471 CA 1.271 18 residues pruned to eliminate duplicates Z: 12 12.898 1.873 0.517 0.383 1.000 0.636 CB 1.549 12 residues pruned to eliminate duplicates Z: 15 9.379 1.831 0.279 0.394 0.857 0.500 CB 1.396 15 residues pruned to eliminate duplicates Z: 15 19.193 1.900 0.832 0.700 0.929 0.714 CB 1.323 15 residues pruned to eliminate duplicates Z: 14 26.778 1.978 1.085 0.888 0.923 0.538 CB 1.406 14 residues pruned to eliminate duplicates Z: 12 18.975 2.005 0.525 0.818 1.000 0.818 CB 1.420 12 residues pruned to eliminate duplicates Z: 14 19.411 1.924 0.865 0.745 0.846 0.769 CB 1.424 14 residues pruned to eliminate duplicates Z: 11 19.311 2.096 0.532 0.822 0.900 0.800 CA 1.599 11 residues pruned to eliminate duplicates Z: 12 24.500 2.072 0.954 0.843 0.909 0.545 CB 1.494 12 residues pruned to eliminate duplicates Z: 13 16.265 1.940 0.839 0.687 0.833 0.583 CB 1.330 13 residues pruned to eliminate duplicates Z: 13 21.881 1.938 0.705 0.811 1.000 0.833 CB 1.459 13 residues pruned to eliminate duplicates Z: 12 19.826 2.034 0.693 0.830 1.000 0.818 CB 1.305 12 residues pruned to eliminate duplicates Z: 11 16.454 1.942 0.721 0.721 0.900 0.700 CB 1.416 11 residues pruned to eliminate duplicates Z: 13 18.564 1.918 0.667 0.850 1.000 0.750 CB 1.242 13 residues pruned to eliminate duplicates Z: 18 23.423 1.806 0.646 0.890 1.000 0.824 CA 1.375 18 residues pruned to eliminate duplicates Z: 17 20.163 1.787 0.613 0.877 1.000 0.625 CA 1.270 17 residues pruned to eliminate duplicates Z: 19 21.338 1.732 0.711 0.865 1.000 0.611 CB 1.243 19 residues pruned to eliminate duplicates Z: 18 18.317 1.780 0.726 0.881 0.824 0.647 CA 1.272 18 residues pruned to eliminate duplicates Z: 15 17.399 1.816 0.561 0.898 0.929 0.786 CA 1.264 15 residues pruned to eliminate duplicates Z: 16 16.898 1.843 0.403 0.860 1.000 0.867 CA 1.240 16 residues pruned to eliminate duplicates Z: 15 19.215 1.878 0.447 0.933 1.000 1.000 CA 1.318 15 residues pruned to eliminate duplicates Z: 15 16.169 1.861 0.628 0.843 0.929 0.786 CA 1.143 15 residues pruned to eliminate duplicates Z: 13 19.447 1.961 0.568 0.919 1.000 0.917 CA 1.287 13 residues pruned to eliminate duplicates Z: 17 21.386 1.858 0.790 0.835 0.875 0.812 CA 1.376 17 residues pruned to eliminate duplicates Z: 16 18.696 1.836 0.752 0.868 0.933 0.800 CA 1.175 16 residues pruned to eliminate duplicates Z: 15 20.712 1.865 0.739 0.921 0.929 0.857 CA 1.293 15 residues pruned to eliminate duplicates Z: 15 21.749 1.902 0.820 0.854 0.929 0.857 CA 1.335 15 residues pruned to eliminate duplicates Z: 14 22.112 1.885 0.835 0.876 0.923 0.846 CA 1.396 16 residues pruned to eliminate duplicates Z: 17 22.385 1.822 0.816 0.919 0.875 0.688 CA 1.362 17 residues pruned to eliminate duplicates Z: 17 24.539 1.804 0.886 0.865 0.938 0.750 CA 1.409 15 residues pruned to eliminate duplicates Z: 13 17.716 1.765 0.924 0.847 0.917 0.500 CB 1.220 13 residues pruned to eliminate duplicates Z: 29 23.501 2.071 0.612 0.505 0.964 0.571 CB 1.373 29 residues pruned to eliminate duplicates Z: 29 19.141 2.046 0.410 0.510 0.929 0.643 CB 1.337 29 residues pruned to eliminate duplicates Z: 36 24.288 2.056 0.523 0.514 0.971 0.743 CB 1.332 36 residues pruned to eliminate duplicates Z: 28 21.015 2.058 0.493 0.552 0.926 0.704 CB 1.351 28 residues pruned to eliminate duplicates Z: 28 24.782 2.094 0.665 0.540 0.926 0.630 CB 1.420 28 residues pruned to eliminate duplicates Z: 29 24.821 2.068 0.506 0.547 1.000 0.571 CB 1.439 29 residues pruned to eliminate duplicates Z: 41 22.901 1.981 0.571 0.529 0.925 0.550 CB 1.223 41 residues pruned to eliminate duplicates Z: 33 25.923 2.090 0.562 0.551 0.938 0.594 CB 1.425 33 residues pruned to eliminate duplicates Z: 38 24.045 2.029 0.559 0.505 0.892 0.514 CB 1.395 38 residues pruned to eliminate duplicates Z: 31 20.660 1.988 0.482 0.504 0.933 0.667 CB 1.365 31 residues pruned to eliminate duplicates Z: 44 28.984 2.019 0.614 0.518 0.953 0.558 CB 1.398 44 residues pruned to eliminate duplicates Z: 17 19.707 1.996 0.597 0.796 1.000 0.750 CB 1.193 17 residues pruned to eliminate duplicates Z: 27 25.205 2.112 0.729 0.539 0.962 0.538 CB 1.355 27 residues pruned to eliminate duplicates Z: 32 23.413 2.096 0.648 0.532 0.903 0.677 CB 1.306 32 residues pruned to eliminate duplicates Z: 42 26.985 2.049 0.644 0.529 0.951 0.537 CB 1.279 42 residues pruned to eliminate duplicates Z: 44 22.161 1.978 0.586 0.460 0.907 0.465 CB 1.237 44 residues pruned to eliminate duplicates Z: 29 22.685 2.042 0.690 0.513 0.893 0.643 CB 1.372 29 residues pruned to eliminate duplicates Z: 29 22.843 2.073 0.632 0.516 1.000 0.643 CB 1.256 29 residues pruned to eliminate duplicates Z: 30 22.639 2.021 0.737 0.519 0.897 0.552 CB 1.310 30 residues pruned to eliminate duplicates Z: 32 20.885 2.024 0.563 0.500 0.935 0.645 CB 1.268 32 residues pruned to eliminate duplicates Z: 29 23.291 2.053 0.642 0.517 0.929 0.643 CB 1.383 29 residues pruned to eliminate duplicates Z: 34 24.404 2.067 0.743 0.515 0.879 0.606 CB 1.323 34 residues pruned to eliminate duplicates Z: 45 24.759 2.012 0.464 0.520 0.909 0.591 CB 1.367 45 residues pruned to eliminate duplicates Z: 42 22.960 2.034 0.486 0.504 0.902 0.537 CB 1.310 42 residues pruned to eliminate duplicates Z: 55 29.310 2.005 0.601 0.563 0.926 0.537 CB 1.262 57 residues pruned to eliminate duplicates Z: 6 5.438 1.762 0.378 0.279 1.000 0.200 CA 1.286 6 residues pruned to eliminate duplicates Z: 43 23.403 2.005 0.492 0.518 0.952 0.429 CB 1.246 43 residues pruned to eliminate duplicates Z: 23 11.872 1.787 0.389 0.448 0.909 0.500 CB 1.183 23 residues pruned to eliminate duplicates Z: 8 6.698 1.923 0.153 0.423 1.000 0.429 CB 1.237 8 residues pruned to eliminate duplicates Z: 15 8.827 1.701 0.501 0.540 0.786 0.357 CA 1.131 15 residues pruned to eliminate duplicates Z: 9 7.276 2.007 0.512 0.533 0.625 0.375 CB 1.313 9 residues pruned to eliminate duplicates Z: 11 9.930 2.052 0.142 0.650 0.900 0.600 CB 1.295 11 residues pruned to eliminate duplicates Z: 17 12.503 1.927 0.326 0.535 1.000 0.312 CB 1.182 17 residues pruned to eliminate duplicates Z: 13 12.938 1.905 0.700 0.515 0.833 0.583 CA 1.364 13 residues pruned to eliminate duplicates Z: 14 10.383 1.931 0.243 0.570 0.923 0.615 CB 1.214 14 residues pruned to eliminate duplicates Z: 47 24.094 2.014 0.535 0.552 0.891 0.457 CB 1.225 47 residues pruned to eliminate duplicates Z: 9 6.164 1.592 0.339 0.829 1.000 0.875 CB 0.769 9 residues pruned to eliminate duplicates Z: 9 9.389 1.642 0.640 0.837 1.000 0.625 CB 0.922 9 residues pruned to eliminate duplicates Z: 10 8.395 1.633 0.603 0.733 1.000 0.667 CB 0.867 10 residues pruned to eliminate duplicates Z: 11 7.661 1.577 0.517 0.823 0.900 0.300 CB 0.851 11 residues pruned to eliminate duplicates Z: 11 10.118 1.728 0.386 0.854 1.000 0.800 CB 0.986 11 residues pruned to eliminate duplicates Z: 11 10.438 1.700 0.479 0.904 0.900 0.700 CB 1.039 11 residues pruned to eliminate duplicates Z: 12 9.706 1.669 0.431 0.801 0.909 0.545 CA 1.036 12 residues pruned to eliminate duplicates Z: 9 11.659 1.685 0.644 0.897 1.000 0.875 CB 1.065 9 residues pruned to eliminate duplicates Z: 9 9.296 1.687 0.282 0.868 1.000 0.750 CB 1.111 9 residues pruned to eliminate duplicates Z: 35 24.779 1.967 0.450 0.635 0.912 0.676 CB 1.440 33 residues pruned to eliminate duplicates Z: 8 3.236 1.282 0.889 0.412 0.714 0.571 CA 0.776 8 residues pruned to eliminate duplicates Z: 14 11.916 2.047 0.548 0.462 0.846 0.538 CB 1.280 14 residues pruned to eliminate duplicates Z: 14 14.791 2.063 0.962 0.393 0.846 0.538 CB 1.341 15 residues pruned to eliminate duplicates Z: 11 14.157 1.955 0.453 0.670 1.000 0.700 CB 1.347 11 residues pruned to eliminate duplicates Z: 13 16.758 2.090 0.870 0.493 0.917 0.417 CB 1.360 14 residues pruned to eliminate duplicates Z: 9 14.191 1.856 1.132 0.763 0.875 0.375 CB 1.148 9 residues pruned to eliminate duplicates Z: 15 10.438 2.030 0.711 0.420 0.714 0.429 CB 1.223 15 residues pruned to eliminate duplicates Z: 13 14.798 2.069 0.745 0.499 0.833 0.500 CB 1.422 13 residues pruned to eliminate duplicates Z: 17 11.016 1.958 0.769 0.388 0.750 0.562 CB 1.194 17 residues pruned to eliminate duplicates Z: 17 13.065 1.956 0.761 0.457 0.875 0.438 CB 1.132 17 residues pruned to eliminate duplicates Z: 10 19.231 2.061 1.130 0.671 1.000 0.556 CB 1.247 10 residues pruned to eliminate duplicates Z: 14 15.918 2.019 0.967 0.619 0.846 0.462 CB 1.175 14 residues pruned to eliminate duplicates Z: 28 20.098 2.039 0.441 0.485 0.963 0.593 CB 1.388 30 residues pruned to eliminate duplicates Z: 8 5.776 2.052 0.347 0.551 0.714 0.571 CB 1.052 7 residues pruned to eliminate duplicates Z: 7 12.827 2.169 0.997 0.678 0.833 0.500 CB 1.232 7 residues pruned to eliminate duplicates Z: 7 10.734 2.175 0.685 0.613 0.833 0.500 CB 1.289 7 residues pruned to eliminate duplicates Z: 31 24.021 2.008 0.614 0.510 0.967 0.533 CB 1.386 31 residues pruned to eliminate duplicates Z: 8 12.869 2.198 0.914 0.557 0.857 0.571 CB 1.277 8 residues pruned to eliminate duplicates Z: 34 20.518 1.933 0.454 0.490 0.909 0.636 CB 1.412 34 residues pruned to eliminate duplicates Z: 31 19.598 1.977 0.486 0.496 0.867 0.533 CB 1.411 31 residues pruned to eliminate duplicates Z: 24 17.910 1.868 0.623 0.563 0.913 0.652 CB 1.269 24 residues pruned to eliminate duplicates Z: 27 15.251 2.006 0.430 0.413 0.885 0.500 CB 1.291 27 residues pruned to eliminate duplicates Z: 33 19.792 1.958 0.476 0.477 0.938 0.656 CB 1.322 33 residues pruned to eliminate duplicates Z: 29 21.708 2.058 0.473 0.523 0.964 0.679 CB 1.371 29 residues pruned to eliminate duplicates Z: 31 21.433 1.995 0.425 0.550 0.967 0.500 CB 1.356 30 residues pruned to eliminate duplicates Z: 10 7.667 1.660 0.048 0.600 1.000 0.667 CB 1.336 10 residues pruned to eliminate duplicates Z: 29 18.256 1.991 0.409 0.490 0.929 0.571 CB 1.337 29 residues pruned to eliminate duplicates Z: 33 16.771 1.942 0.483 0.458 0.844 0.594 CB 1.274 33 residues pruned to eliminate duplicates Z: 30 22.387 2.028 0.470 0.512 1.000 0.759 CB 1.378 30 residues pruned to eliminate duplicates Z: 28 20.359 2.007 0.431 0.535 0.963 0.667 CB 1.369 28 residues pruned to eliminate duplicates Z: 34 18.059 1.927 0.495 0.468 0.879 0.545 CB 1.282 34 residues pruned to eliminate duplicates Z: 15 19.972 1.947 0.598 0.714 1.000 0.429 CB 1.413 15 residues pruned to eliminate duplicates Z: 30 20.397 2.015 0.460 0.502 0.931 0.655 CB 1.380 30 residues pruned to eliminate duplicates Z: 15 16.807 1.945 0.632 0.717 1.000 0.714 CB 1.163 15 residues pruned to eliminate duplicates Z: 28 18.755 2.000 0.593 0.517 0.889 0.481 CB 1.253 28 residues pruned to eliminate duplicates Z: 38 20.018 1.921 0.509 0.475 0.919 0.676 CB 1.268 38 residues pruned to eliminate duplicates Z: 15 19.891 1.927 0.820 0.872 0.857 0.714 CB 1.289 15 residues pruned to eliminate duplicates Z: 30 25.701 1.984 0.697 0.538 1.000 0.621 CB 1.366 30 residues pruned to eliminate duplicates Z: 29 24.132 2.019 0.697 0.570 0.929 0.714 CB 1.340 29 residues pruned to eliminate duplicates Z: 6 3.571 1.524 0.253 0.524 0.800 0.200 CB 1.021 6 residues pruned to eliminate duplicates Z: 45 23.782 1.903 0.627 0.451 0.909 0.523 CB 1.339 45 residues pruned to eliminate duplicates Z: 19 5.637 1.567 0.336 0.286 0.833 0.556 CB 0.969 Z: 14 24.761 2.042 0.652 0.915 1.000 0.846 CA 1.439 14 residues pruned to eliminate duplicates Z: 15 18.297 2.063 0.575 0.674 0.857 0.714 CA 1.495 15 residues pruned to eliminate duplicates Z: 15 22.728 2.067 0.667 0.661 1.000 0.786 CA 1.518 15 residues pruned to eliminate duplicates Z: 17 20.320 1.985 0.621 0.637 1.000 0.875 CB 1.388 17 residues pruned to eliminate duplicates Z: 14 19.213 2.065 0.448 0.705 1.000 0.692 CA 1.479 14 residues pruned to eliminate duplicates Z: 15 19.351 2.050 0.434 0.655 1.000 0.714 CB 1.524 15 residues pruned to eliminate duplicates Z: 18 19.809 1.968 0.613 0.682 1.000 0.765 CB 1.281 18 residues pruned to eliminate duplicates Z: 15 17.208 1.981 0.741 0.668 0.786 0.571 CA 1.454 15 residues pruned to eliminate duplicates Z: 15 23.499 2.079 0.652 0.681 1.000 0.643 CA 1.548 15 residues pruned to eliminate duplicates Z: 16 19.055 1.983 0.571 0.740 0.933 0.800 CA 1.365 16 residues pruned to eliminate duplicates Z: 16 25.097 2.008 0.666 0.816 1.000 0.800 CA 1.471 16 residues pruned to eliminate duplicates Z: 17 22.762 1.955 0.715 0.766 0.938 0.812 CB 1.430 17 residues pruned to eliminate duplicates Z: 16 26.485 1.973 0.880 0.808 1.000 0.800 CA 1.410 16 residues pruned to eliminate duplicates Z: 6 2.964 1.379 0.247 0.442 1.000 0.800 N 0.819 6 residues pruned to eliminate duplicates Z: 8 7.845 1.943 0.136 0.507 0.857 0.714 O 1.556 8 residues pruned to eliminate duplicates Z: 11 7.098 1.861 0.022 0.490 0.800 0.500 CB 1.491 11 residues pruned to eliminate duplicates Z: 15 9.526 1.880 0.034 0.432 0.929 0.429 CB 1.513 15 residues pruned to eliminate duplicates Z: 14 10.617 1.792 0.393 0.460 0.923 0.615 CB 1.331 14 residues pruned to eliminate duplicates Z: 25 15.414 1.864 0.297 0.542 0.875 0.625 CB 1.428 25 residues pruned to eliminate duplicates Z: 7 4.656 1.725 0.038 0.394 0.833 0.500 N 1.426 7 residues pruned to eliminate duplicates Z: 10 11.140 1.856 0.507 0.441 1.000 0.778 CB 1.411 10 residues pruned to eliminate duplicates Z: 32 14.364 1.754 0.310 0.442 0.871 0.516 O 1.369 29 residues pruned to eliminate duplicates Z: 6 3.604 1.345 0.447 0.322 1.000 0.000 CB 1.007 Z: 6 3.073 1.740 -0.002 0.248 0.800 0.200 N 1.323 3 residues pruned to eliminate duplicates Z: 12 12.180 1.565 0.408 0.686 1.000 0.636 CA 1.405 12 residues pruned to eliminate duplicates Z: 19 14.378 1.789 0.354 0.549 0.944 0.611 CB 1.412 19 residues pruned to eliminate duplicates Z: 24 12.958 1.729 0.423 0.500 0.913 0.565 CB 1.203 24 residues pruned to eliminate duplicates Z: 28 14.162 1.773 0.295 0.402 0.963 0.481 CB 1.366 31 residues pruned to eliminate duplicates Z: 9 9.082 1.704 0.178 0.807 1.000 0.625 CA 1.223 9 residues pruned to eliminate duplicates Z: 20 12.920 1.785 0.340 0.481 0.947 0.737 CB 1.332 20 residues pruned to eliminate duplicates Z: 17 11.891 1.824 0.231 0.526 1.000 0.812 CA 1.290 17 residues pruned to eliminate duplicates Z: 23 16.589 1.826 0.404 0.519 0.955 0.682 CB 1.418 29 residues pruned to eliminate duplicates Z: 9 7.556 1.754 0.203 0.728 0.875 0.625 CB 1.178 9 residues pruned to eliminate duplicates Z: 27 15.398 1.805 0.350 0.425 0.962 0.692 CB 1.393 27 residues pruned to eliminate duplicates Z: 22 16.192 1.769 0.505 0.508 0.905 0.524 CB 1.454 22 residues pruned to eliminate duplicates Z: 23 15.821 1.796 0.450 0.475 1.000 0.682 CB 1.328 23 residues pruned to eliminate duplicates Z: 25 16.869 1.769 0.437 0.481 1.000 0.583 CB 1.380 25 residues pruned to eliminate duplicates Z: 10 7.323 1.653 0.817 0.235 1.000 0.444 CB 1.106 5 residues pruned to eliminate duplicates Z: 6 4.960 1.580 0.294 0.345 1.000 0.600 N 1.283 6 residues pruned to eliminate duplicates Z: 9 4.701 1.591 0.519 0.210 0.875 0.625 N 1.107 9 residues pruned to eliminate duplicates Z: 7 3.717 1.453 0.140 0.310 1.000 0.500 CA 1.130 7 residues pruned to eliminate duplicates Z: 12 4.821 1.580 0.336 0.263 0.727 0.455 CB 1.241 12 residues pruned to eliminate duplicates Z: 13 12.840 1.705 0.416 0.742 0.917 0.917 CA 1.349 13 residues pruned to eliminate duplicates Z: 14 16.552 1.707 0.410 0.860 1.000 0.769 CA 1.402 14 residues pruned to eliminate duplicates Z: 14 11.256 1.558 0.578 0.791 1.000 0.615 CA 0.984 14 residues pruned to eliminate duplicates Z: 14 16.220 1.720 0.319 0.899 1.000 0.769 CA 1.418 14 residues pruned to eliminate duplicates Z: 14 16.127 1.686 0.413 0.888 1.000 0.692 CA 1.353 14 residues pruned to eliminate duplicates Z: 14 13.962 1.641 0.379 0.877 1.000 0.846 CA 1.243 14 residues pruned to eliminate duplicates Z: 14 17.536 1.769 0.649 0.824 0.923 0.692 CA 1.364 14 residues pruned to eliminate duplicates Z: 12 13.257 1.741 0.473 0.789 0.909 0.818 N 1.330 12 residues pruned to eliminate duplicates Z: 14 17.069 1.701 0.669 0.801 0.923 0.769 CA 1.388 14 residues pruned to eliminate duplicates Z: 12 8.353 1.653 0.243 0.519 0.909 0.636 CB 1.323 12 residues pruned to eliminate duplicates Z: 14 13.679 1.693 0.615 0.727 0.923 0.769 CA 1.225 14 residues pruned to eliminate duplicates Z: 17 15.346 1.636 0.426 0.899 0.938 0.875 CA 1.253 17 residues pruned to eliminate duplicates Z: 12 13.391 1.639 0.654 0.737 0.909 0.818 CB 1.325 12 residues pruned to eliminate duplicates Z: 15 17.113 1.701 0.853 0.800 0.929 0.714 CA 1.203 15 residues pruned to eliminate duplicates Z: 17 6.888 1.713 0.655 0.329 0.688 0.375 CB 1.066 8 residues pruned to eliminate duplicates Z: 9 12.754 2.010 0.674 0.628 0.875 0.625 CA 1.358 12 residues pruned to eliminate duplicates Z: 7 5.381 1.375 0.994 0.475 0.833 0.500 CB 0.986 7 residues pruned to eliminate duplicates Z: 11 14.558 1.858 0.847 0.645 0.900 0.600 CB 1.302 11 residues pruned to eliminate duplicates Z: 17 21.824 2.020 0.695 0.658 0.938 0.750 CB 1.468 17 residues pruned to eliminate duplicates Z: 27 22.159 1.936 0.646 0.557 0.923 0.692 CB 1.397 27 residues pruned to eliminate duplicates Z: 15 21.775 1.995 0.850 0.581 1.000 0.714 CA 1.458 15 residues pruned to eliminate duplicates Z: 27 21.465 1.918 0.654 0.563 0.885 0.615 CB 1.410 27 residues pruned to eliminate duplicates Z: 15 19.382 2.073 0.842 0.568 0.857 0.643 CB 1.482 15 residues pruned to eliminate duplicates Z: 15 21.123 2.017 0.730 0.573 1.000 0.643 CB 1.507 15 residues pruned to eliminate duplicates Z: 31 18.822 1.879 0.488 0.497 0.900 0.567 CB 1.370 31 residues pruned to eliminate duplicates Z: 28 23.085 1.914 0.623 0.554 0.963 0.481 CB 1.409 28 residues pruned to eliminate duplicates Z: 28 22.639 1.916 0.565 0.584 0.963 0.593 CB 1.392 28 residues pruned to eliminate duplicates Z: 28 22.664 1.946 0.650 0.567 0.889 0.519 CB 1.432 28 residues pruned to eliminate duplicates Z: 25 23.108 1.949 0.726 0.567 0.917 0.500 CB 1.434 25 residues pruned to eliminate duplicates Z: 26 21.808 1.943 0.643 0.549 0.920 0.440 CB 1.415 26 residues pruned to eliminate duplicates Z: 10 22.152 1.987 0.911 0.876 1.000 0.556 CB 1.413 10 residues pruned to eliminate duplicates Z: 26 12.981 1.797 0.655 0.371 0.800 0.360 CB 1.253 26 residues pruned to eliminate duplicates Z: 11 5.488 1.824 0.585 0.257 0.700 0.400 CB 1.133 11 residues pruned to eliminate duplicates Z: 28 16.502 1.826 0.677 0.485 0.815 0.519 CB 1.292 28 residues pruned to eliminate duplicates Z: 6 5.455 1.557 0.657 0.428 1.000 0.800 CB 1.020 6 residues pruned to eliminate duplicates Z: 26 12.391 1.858 0.384 0.405 0.840 0.560 CB 1.268 26 residues pruned to eliminate duplicates Z: 10 4.802 1.714 0.418 0.227 0.778 0.333 CB 1.165 10 residues pruned to eliminate duplicates Z: 25 9.624 1.733 0.593 0.290 0.875 0.333 CB 1.029 25 residues pruned to eliminate duplicates Z: 12 5.822 1.835 0.283 0.270 0.818 0.455 CB 1.183 12 residues pruned to eliminate duplicates Z: 7 2.691 1.323 0.360 0.221 0.833 0.500 N 1.016 7 residues pruned to eliminate duplicates Z: 11 7.702 1.668 0.486 0.603 0.800 0.700 CA 1.114 11 residues pruned to eliminate duplicates Z: 17 14.936 1.681 0.673 0.659 1.000 0.750 CB 1.146 17 residues pruned to eliminate duplicates Z: 9 9.901 1.641 0.851 0.531 0.875 0.375 CB 1.277 9 residues pruned to eliminate duplicates Z: 15 11.824 1.520 0.649 0.690 0.857 0.714 O 1.236 15 residues pruned to eliminate duplicates Z: 18 11.126 1.687 0.439 0.575 0.882 0.529 CB 1.172 18 residues pruned to eliminate duplicates Z: 15 15.777 1.742 0.614 0.605 1.000 0.500 CB 1.357 15 residues pruned to eliminate duplicates Z: 13 16.068 1.721 0.597 0.804 1.000 0.500 CB 1.295 13 residues pruned to eliminate duplicates Z: 17 11.728 1.660 0.612 0.632 0.750 0.562 CB 1.290 16 residues pruned to eliminate duplicates Z: 15 12.082 1.532 0.721 0.779 0.857 0.714 CB 1.117 15 residues pruned to eliminate duplicates Z: 10 8.113 1.669 0.676 0.491 0.778 0.444 CB 1.253 10 residues pruned to eliminate duplicates Z: 8 14.653 1.758 1.025 0.639 1.000 0.571 CB 1.366 8 residues pruned to eliminate duplicates Z: 13 13.726 1.592 0.613 0.741 0.917 0.583 CB 1.356 13 residues pruned to eliminate duplicates Z: 12 13.668 1.935 0.543 0.380 1.000 0.455 CB 1.569 13 residues pruned to eliminate duplicates Z: 7 6.275 1.603 0.391 0.439 1.000 0.333 CB 1.225 7 residues pruned to eliminate duplicates Z: 13 11.052 1.870 0.555 0.370 0.917 0.500 CB 1.376 13 residues pruned to eliminate duplicates Z: 23 6.746 1.599 0.196 0.346 0.818 0.545 CB 1.086 23 residues pruned to eliminate duplicates Z: 13 13.278 1.989 0.640 0.341 0.917 0.667 CB 1.524 13 residues pruned to eliminate duplicates Z: 7 4.642 1.608 0.105 0.382 0.833 0.333 CB 1.450 7 residues pruned to eliminate duplicates Z: 16 11.762 1.813 0.504 0.423 0.933 0.667 CB 1.293 17 residues pruned to eliminate duplicates Z: 11 7.407 1.344 0.642 0.653 1.000 0.500 CB 0.920 11 residues pruned to eliminate duplicates Z: 15 12.432 1.891 0.721 0.426 0.857 0.643 CB 1.286 15 residues pruned to eliminate duplicates Z: 15 12.813 1.878 0.603 0.422 0.857 0.500 CB 1.439 15 residues pruned to eliminate duplicates Z: 13 10.179 1.940 0.551 0.368 0.833 0.750 CB 1.350 13 residues pruned to eliminate duplicates Z: 12 8.990 2.061 0.332 0.527 0.909 0.455 CB 1.057 12 residues pruned to eliminate duplicates Z: 13 7.474 2.021 0.289 0.435 0.833 0.333 CB 1.063 13 residues pruned to eliminate duplicates Z: 10 7.745 1.780 0.458 0.495 0.778 0.556 CB 1.286 11 residues pruned to eliminate duplicates Z: 8 7.647 1.766 0.292 0.525 1.000 0.286 N 1.236 8 residues pruned to eliminate duplicates Z: 12 6.345 2.040 0.097 0.379 0.818 0.545 CB 1.188 12 residues pruned to eliminate duplicates Z: 14 7.278 2.011 -0.002 0.540 0.923 0.308 CB 1.047 14 residues pruned to eliminate duplicates Z: 13 8.373 2.043 0.215 0.553 0.833 0.500 CB 1.110 13 residues pruned to eliminate duplicates Z: 9 4.585 2.131 -0.097 0.465 0.875 0.375 CB 0.998 9 residues pruned to eliminate duplicates Z: 10 13.769 1.750 0.925 0.821 1.000 0.778 CA 1.031 10 residues pruned to eliminate duplicates Z: 11 9.835 1.662 0.818 0.820 1.000 0.800 CA 0.780 11 residues pruned to eliminate duplicates Z: 10 11.496 1.733 0.687 0.793 1.000 0.667 CA 1.013 10 residues pruned to eliminate duplicates Z: 10 10.030 1.699 0.538 0.786 0.889 0.778 CA 1.119 10 residues pruned to eliminate duplicates Z: 10 10.155 1.729 0.665 0.870 0.778 0.667 CA 1.103 10 residues pruned to eliminate duplicates Z: 10 15.758 1.721 0.871 0.889 1.000 0.667 CA 1.174 10 residues pruned to eliminate duplicates Z: 9 18.201 1.826 1.153 0.792 1.000 0.625 CA 1.267 9 residues pruned to eliminate duplicates Z: 7 10.248 1.583 1.075 0.825 1.000 0.667 CA 0.961 7 residues pruned to eliminate duplicates Z: 11 14.940 1.595 1.114 0.725 1.000 0.300 CA 1.144 11 residues pruned to eliminate duplicates Z: 11 15.425 1.658 1.026 0.797 0.900 0.400 CA 1.244 11 residues pruned to eliminate duplicates Z: 24 31.440 2.021 0.575 0.907 1.000 0.870 CA 1.463 23 residues pruned to eliminate duplicates Z: 23 32.933 2.060 0.759 0.920 0.909 0.864 CB 1.501 23 residues pruned to eliminate duplicates Z: 22 38.681 2.198 1.008 0.869 0.952 0.857 CB 1.466 22 residues pruned to eliminate duplicates Z: 26 36.855 2.093 0.785 0.879 0.960 0.800 CB 1.490 26 residues pruned to eliminate duplicates Z: 23 40.734 2.161 1.115 0.859 0.955 0.727 CB 1.465 23 residues pruned to eliminate duplicates Z: 26 36.470 2.085 0.866 0.851 0.960 0.800 CB 1.447 26 residues pruned to eliminate duplicates Z: 40 41.392 2.002 0.911 0.814 0.897 0.744 CA 1.470 43 residues pruned to eliminate duplicates Z: 22 43.754 2.107 1.205 0.918 1.000 0.905 CB 1.449 22 residues pruned to eliminate duplicates Z: 27 43.672 2.054 1.044 0.880 1.000 0.769 CB 1.478 27 residues pruned to eliminate duplicates Z: 23 37.248 2.123 1.241 0.818 0.909 0.818 CB 1.393 23 residues pruned to eliminate duplicates Z: 25 39.525 2.138 0.988 0.879 0.917 0.792 CB 1.501 25 residues pruned to eliminate duplicates Z: 22 46.334 2.209 1.141 0.867 0.952 0.667 CB 1.642 22 residues pruned to eliminate duplicates Z: 26 47.720 2.096 1.184 0.883 1.000 0.800 CB 1.507 26 residues pruned to eliminate duplicates Z: 27 45.688 2.073 1.143 0.876 1.000 0.731 CB 1.466 27 residues pruned to eliminate duplicates Z: 25 51.900 2.150 1.167 0.911 1.000 0.833 CB 1.612 25 residues pruned to eliminate duplicates Z: 22 42.193 2.207 1.264 0.820 0.952 0.905 CB 1.465 22 residues pruned to eliminate duplicates Z: 26 43.185 2.048 1.198 0.840 0.960 0.720 CB 1.491 26 residues pruned to eliminate duplicates Z: 26 43.626 2.077 1.261 0.871 0.960 0.640 CB 1.412 26 residues pruned to eliminate duplicates Z: 25 53.458 2.133 1.319 0.909 1.000 0.833 CB 1.565 25 residues pruned to eliminate duplicates Z: 26 46.193 2.072 1.353 0.867 0.960 0.600 CB 1.444 26 residues pruned to eliminate duplicates Z: 27 41.804 1.991 1.240 0.866 0.962 0.500 CB 1.400 27 residues pruned to eliminate duplicates Z: 8 5.160 1.661 0.305 0.847 1.000 0.857 CB 0.668 8 residues pruned to eliminate duplicates Z: 13 3.057 1.471 0.224 0.230 0.750 0.333 CB 0.895 Z: 8 4.431 1.641 0.576 0.764 1.000 0.714 CB 0.512 8 residues pruned to eliminate duplicates Z: 8 5.100 1.677 0.497 0.727 0.857 0.714 CB 0.730 8 residues pruned to eliminate duplicates Z: 6 5.954 1.661 0.908 0.852 1.000 0.800 CA 0.622 Z: 11 15.081 1.823 0.740 0.922 0.900 0.800 CB 1.174 11 residues pruned to eliminate duplicates Z: 12 12.021 1.797 0.347 0.850 1.000 0.727 CB 1.109 12 residues pruned to eliminate duplicates Z: 18 13.822 1.733 0.661 0.834 0.941 0.647 CB 0.928 24 residues pruned to eliminate duplicates Z: 12 13.097 1.712 0.615 0.898 1.000 0.727 CB 1.021 12 residues pruned to eliminate duplicates Z: 18 15.936 1.760 0.809 0.850 0.941 0.647 CB 0.955 37 residues pruned to eliminate duplicates Z: 16 16.369 1.798 0.632 0.897 0.933 0.867 CB 1.105 16 residues pruned to eliminate duplicates Z: 16 16.785 1.768 0.752 0.816 0.933 0.600 CB 1.139 16 residues pruned to eliminate duplicates Z: 23 12.223 1.632 0.655 0.499 0.864 0.409 CB 1.118 23 residues pruned to eliminate duplicates Z: 17 18.358 1.759 0.838 0.883 1.000 0.812 CB 1.027 17 residues pruned to eliminate duplicates Z: 19 10.013 1.683 0.611 0.434 0.889 0.333 CB 1.048 19 residues pruned to eliminate duplicates Z: 27 27.349 2.137 0.546 0.712 0.962 0.769 CB 1.393 27 residues pruned to eliminate duplicates Z: 15 23.508 2.079 0.640 0.842 1.000 1.000 CA 1.373 15 residues pruned to eliminate duplicates Z: 20 18.527 1.952 0.580 0.725 0.947 0.737 CB 1.188 20 residues pruned to eliminate duplicates Z: 15 24.072 2.061 0.606 0.857 1.000 0.714 CB 1.433 15 residues pruned to eliminate duplicates Z: 16 21.438 2.058 0.524 0.907 1.000 1.000 CA 1.254 16 residues pruned to eliminate duplicates Z: 16 17.856 1.848 0.613 0.826 0.933 0.800 CB 1.249 15 residues pruned to eliminate duplicates Z: 17 21.654 2.062 0.494 0.898 1.000 1.000 CB 1.257 17 residues pruned to eliminate duplicates Z: 12 26.598 2.174 0.830 0.927 1.000 1.000 CA 1.413 12 residues pruned to eliminate duplicates Z: 18 20.137 1.940 0.587 0.888 1.000 0.706 CB 1.143 18 residues pruned to eliminate duplicates Z: 17 24.019 1.994 0.879 0.903 0.938 0.750 CB 1.218 17 residues pruned to eliminate duplicates Z: 16 32.778 2.064 1.157 0.909 1.000 0.733 CA 1.349 16 residues pruned to eliminate duplicates Z: 17 29.561 2.052 1.041 0.898 0.938 0.750 CB 1.347 17 residues pruned to eliminate duplicates Z: 24 25.603 2.094 0.665 0.725 0.957 0.609 CB 1.307 24 residues pruned to eliminate duplicates Z: 26 24.426 2.028 0.637 0.740 0.960 0.560 CB 1.236 26 residues pruned to eliminate duplicates Z: 20 24.217 2.034 0.812 0.762 0.947 0.737 CB 1.261 20 residues pruned to eliminate duplicates Z: 24 13.643 1.879 0.469 0.580 0.913 0.478 CB 1.045 24 residues pruned to eliminate duplicates Z: 25 24.759 2.069 0.811 0.737 0.958 0.625 CB 1.138 25 residues pruned to eliminate duplicates Z: 28 32.102 2.132 0.818 0.734 1.000 0.741 CB 1.292 28 residues pruned to eliminate duplicates Z: 29 27.314 2.097 0.823 0.686 0.929 0.643 CB 1.225 30 residues pruned to eliminate duplicates Z: 12 9.523 1.916 0.251 0.488 0.909 0.545 CB 1.334 12 residues pruned to eliminate duplicates Z: 30 30.728 2.095 0.873 0.686 0.966 0.552 CB 1.269 30 residues pruned to eliminate duplicates Z: 30 28.350 2.039 0.932 0.692 0.931 0.379 CB 1.205 29 residues pruned to eliminate duplicates Z: 8 10.299 1.756 0.572 0.620 0.857 0.571 CA 1.469 8 residues pruned to eliminate duplicates Z: 43 32.706 2.031 0.633 0.714 0.952 0.476 CB 1.316 43 residues pruned to eliminate duplicates Z: 51 33.420 1.952 0.704 0.670 0.940 0.580 CB 1.292 49 residues pruned to eliminate duplicates Z: 28 24.819 2.095 0.846 0.695 0.889 0.481 CB 1.163 35 residues pruned to eliminate duplicates Z: 52 31.888 1.969 0.674 0.633 0.941 0.431 CB 1.270 52 residues pruned to eliminate duplicates Z: 43 33.326 2.041 0.590 0.704 1.000 0.548 CB 1.316 43 residues pruned to eliminate duplicates Z: 42 29.318 2.036 0.617 0.677 0.902 0.585 CB 1.310 42 residues pruned to eliminate duplicates Z: 44 31.009 2.018 0.617 0.703 0.977 0.488 CB 1.233 50 residues pruned to eliminate duplicates Z: 43 34.114 2.031 0.693 0.705 0.976 0.548 CB 1.301 43 residues pruned to eliminate duplicates Z: 14 17.073 1.918 0.452 0.725 1.000 0.769 CB 1.387 14 residues pruned to eliminate duplicates Z: 12 14.321 1.892 0.572 0.589 0.909 0.545 CB 1.466 12 residues pruned to eliminate duplicates Z: 38 21.762 1.963 0.505 0.535 0.892 0.405 CB 1.311 38 residues pruned to eliminate duplicates Z: 45 33.554 2.003 0.762 0.704 0.955 0.568 CB 1.247 45 residues pruned to eliminate duplicates Z: 10 9.783 1.835 0.651 0.546 0.667 0.111 CB 1.542 10 residues pruned to eliminate duplicates Z: 41 29.855 2.016 0.694 0.685 0.925 0.575 CB 1.261 41 residues pruned to eliminate duplicates Z: 44 30.725 2.004 0.691 0.689 0.907 0.488 CB 1.283 44 residues pruned to eliminate duplicates Z: 42 32.211 2.052 0.623 0.696 0.951 0.683 CB 1.328 42 residues pruned to eliminate duplicates Z: 43 33.132 2.035 0.728 0.694 0.952 0.500 CB 1.279 43 residues pruned to eliminate duplicates Z: 43 33.009 2.037 0.744 0.716 0.905 0.452 CB 1.303 43 residues pruned to eliminate duplicates Z: 50 29.421 1.972 0.632 0.667 0.918 0.571 CB 1.219 51 residues pruned to eliminate duplicates Z: 8 4.272 1.577 0.241 0.466 0.714 0.429 CB 1.196 8 residues pruned to eliminate duplicates Z: 6 6.712 1.692 0.558 0.616 0.800 0.600 CB 1.275 8 residues pruned to eliminate duplicates Z: 9 5.052 1.643 0.313 0.452 0.875 0.375 CB 0.994 7 residues pruned to eliminate duplicates Z: 8 3.141 1.146 0.414 0.435 1.000 0.714 N 0.784 12 residues pruned to eliminate duplicates Z: 30 26.124 1.925 0.697 0.566 0.931 0.759 CB 1.496 30 residues pruned to eliminate duplicates Z: 29 26.344 1.950 0.621 0.564 0.929 0.607 CA 1.594 29 residues pruned to eliminate duplicates Z: 30 28.241 1.897 0.778 0.592 1.000 0.759 CB 1.424 28 residues pruned to eliminate duplicates Z: 7 6.855 1.649 0.851 0.556 1.000 0.500 CA 0.868 7 residues pruned to eliminate duplicates Z: 19 13.688 1.986 0.519 0.330 0.889 0.667 CB 1.451 19 residues pruned to eliminate duplicates Z: 27 25.075 1.907 0.696 0.578 0.923 0.615 CB 1.528 27 residues pruned to eliminate duplicates Z: 19 17.916 1.978 0.566 0.491 1.000 0.667 CB 1.376 19 residues pruned to eliminate duplicates Z: 31 26.345 1.936 0.652 0.555 0.967 0.800 CB 1.475 31 residues pruned to eliminate duplicates Z: 24 18.543 1.882 0.670 0.411 0.957 0.783 CB 1.411 24 residues pruned to eliminate duplicates Z: 28 28.917 1.984 0.789 0.586 1.000 0.852 CB 1.443 28 residues pruned to eliminate duplicates Z: 31 26.580 1.904 0.776 0.566 0.967 0.700 CB 1.393 31 residues pruned to eliminate duplicates Z: 31 26.585 1.921 0.713 0.564 0.967 0.667 CB 1.434 31 residues pruned to eliminate duplicates Z: 32 21.712 1.887 0.631 0.496 0.903 0.613 CB 1.408 32 residues pruned to eliminate duplicates Z: 20 16.983 1.951 0.518 0.429 0.947 0.579 CB 1.495 20 residues pruned to eliminate duplicates Z: 19 16.922 2.001 0.674 0.350 0.944 0.722 CA 1.484 19 residues pruned to eliminate duplicates Z: 25 22.735 1.982 0.606 0.553 0.958 0.750 CB 1.445 25 residues pruned to eliminate duplicates Z: 23 14.846 1.961 0.445 0.399 0.818 0.636 CA 1.519 23 residues pruned to eliminate duplicates Z: 27 25.035 1.971 0.695 0.555 0.962 0.769 CB 1.449 27 residues pruned to eliminate duplicates Z: 29 27.712 1.963 0.703 0.583 0.964 0.607 CA 1.501 29 residues pruned to eliminate duplicates Z: 26 27.422 1.985 0.716 0.561 0.960 0.720 CA 1.581 26 residues pruned to eliminate duplicates Z: 28 23.432 1.899 0.613 0.573 0.963 0.630 CB 1.426 28 residues pruned to eliminate duplicates Z: 29 24.917 1.908 0.734 0.532 0.929 0.607 CB 1.484 29 residues pruned to eliminate duplicates Z: 29 29.967 1.961 0.825 0.594 0.964 0.679 CB 1.501 36 residues pruned to eliminate duplicates Z: 14 25.391 2.046 0.937 0.915 0.923 0.846 CB 1.361 14 residues pruned to eliminate duplicates Z: 31 25.907 1.919 0.696 0.542 0.933 0.767 CB 1.494 31 residues pruned to eliminate duplicates Z: 30 26.362 1.931 0.768 0.553 0.966 0.793 CB 1.410 30 residues pruned to eliminate duplicates Z: 31 25.525 1.925 0.732 0.548 0.933 0.633 CB 1.428 31 residues pruned to eliminate duplicates Z: 22 11.206 1.771 0.290 0.440 0.905 0.524 CB 1.258 18 residues pruned to eliminate duplicates Z: 9 12.538 1.987 0.816 0.582 0.750 0.625 CA 1.514 9 residues pruned to eliminate duplicates Z: 14 12.133 1.874 0.626 0.447 0.846 0.385 CB 1.378 14 residues pruned to eliminate duplicates Z: 22 21.808 1.963 0.760 0.580 0.905 0.667 CB 1.410 22 residues pruned to eliminate duplicates Z: 12 17.718 2.004 0.660 0.517 1.000 0.455 CA 1.579 12 residues pruned to eliminate duplicates Z: 12 14.175 2.027 0.700 0.506 0.818 0.455 CA 1.506 20 residues pruned to eliminate duplicates Z: 6 8.277 1.875 0.710 0.661 0.800 0.400 CA 1.243 6 residues pruned to eliminate duplicates Z: 27 21.499 1.900 0.485 0.572 0.923 0.538 CB 1.511 25 residues pruned to eliminate duplicates Z: 18 22.956 1.957 0.533 0.882 0.941 0.706 CB 1.427 18 residues pruned to eliminate duplicates Z: 24 21.432 2.013 0.595 0.656 0.870 0.609 CB 1.385 24 residues pruned to eliminate duplicates Z: 19 20.754 1.981 0.364 0.839 0.944 0.778 CB 1.431 19 residues pruned to eliminate duplicates Z: 21 17.274 1.927 0.418 0.735 0.900 0.800 CB 1.271 21 residues pruned to eliminate duplicates Z: 17 21.416 2.025 0.402 0.885 0.938 0.875 CB 1.452 17 residues pruned to eliminate duplicates Z: 34 22.415 1.949 0.702 0.608 0.879 0.636 CB 1.209 34 residues pruned to eliminate duplicates Z: 32 23.978 1.997 0.691 0.661 0.903 0.645 CB 1.216 32 residues pruned to eliminate duplicates Z: 25 16.196 1.831 0.585 0.664 0.875 0.708 CB 1.118 25 residues pruned to eliminate duplicates Z: 19 23.406 1.974 0.677 0.818 0.944 0.778 CB 1.340 19 residues pruned to eliminate duplicates Z: 34 24.263 1.890 0.842 0.628 0.909 0.576 CB 1.183 34 residues pruned to eliminate duplicates Z: 18 23.640 1.951 0.862 0.925 1.000 0.941 CB 1.107 18 residues pruned to eliminate duplicates Z: 17 24.652 2.020 0.958 0.880 1.000 0.812 CB 1.129 17 residues pruned to eliminate duplicates Z: 19 20.947 1.966 0.750 0.806 0.944 0.778 CB 1.163 19 residues pruned to eliminate duplicates Z: 19 20.932 1.966 0.836 0.834 0.889 0.667 CB 1.153 19 residues pruned to eliminate duplicates Z: 17 25.292 1.994 0.968 0.836 0.938 0.688 CB 1.286 17 residues pruned to eliminate duplicates Z: 20 23.354 1.883 0.968 0.802 0.947 0.526 CB 1.172 20 residues pruned to eliminate duplicates Z: 17 26.250 1.937 1.010 0.907 0.938 0.750 CB 1.277 17 residues pruned to eliminate duplicates 612 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 9 D: 6 E: 16 F: 23 G: 24 H: 16 I: 14 J: 13 K: 6 L: 16 M: 11 N: 17 O: 19 P: 55 Q: 18 R: 9 S: 12 T: 10 U: 42 V: 25 W: 51 X: 47 Y: 76 Z: 64 CC for partial structure against native data = 31.13 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.468, Connect. = 0.687 for dens.mod. cycle 1 = 0.300, Contrast = 0.536, Connect. = 0.712 for dens.mod. cycle 2 = 0.300, Contrast = 0.641, Connect. = 0.749 for dens.mod. cycle 3 = 0.300, Contrast = 0.651, Connect. = 0.751 for dens.mod. cycle 4 = 0.300, Contrast = 0.661, Connect. = 0.753 for dens.mod. cycle 5 = 0.300, Contrast = 0.664, Connect. = 0.755 for dens.mod. cycle 6 = 0.300, Contrast = 0.668, Connect. = 0.757 for dens.mod. cycle 7 = 0.300, Contrast = 0.668, Connect. = 0.758 for dens.mod. cycle 8 = 0.300, Contrast = 0.670, Connect. = 0.759 for dens.mod. cycle 9 = 0.300, Contrast = 0.669, Connect. = 0.760 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3157 peaks > 0.5 sigma used to seed fragment search Space for about 1084 unique residues taking solvent into account 757 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 28 35.238 2.019 0.643 0.916 1.000 0.852 CA 1.444 B: 26 38.121 2.057 0.751 0.920 0.960 0.840 CA 1.553 26 residues pruned to eliminate duplicates C: 13 24.762 1.926 0.871 0.872 0.917 0.750 CB 1.577 D: 15 27.249 2.095 0.807 0.897 0.929 0.786 CA 1.483 E: 15 24.369 2.090 0.616 0.906 0.929 0.786 CA 1.478 15 residues pruned to eliminate duplicates F: 25 35.569 2.096 0.485 0.947 1.000 0.958 CA 1.612 25 residues pruned to eliminate duplicates G: 13 25.031 2.036 0.847 0.882 0.917 0.917 CA 1.517 13 residues pruned to eliminate duplicates H: 26 33.004 2.055 0.406 0.928 1.000 0.920 CB 1.599 26 residues pruned to eliminate duplicates I: 26 51.851 2.120 1.137 0.924 1.000 0.560 CB 1.608 26 residues pruned to eliminate duplicates J: 14 16.091 1.932 0.331 0.924 1.000 0.615 CB 1.218 K: 11 24.103 2.122 0.578 0.900 1.000 0.900 CA 1.626 11 residues pruned to eliminate duplicates L: 14 21.962 2.176 0.366 0.924 0.923 0.769 CA 1.558 14 residues pruned to eliminate duplicates M: 7 7.469 1.976 0.292 0.525 1.000 0.833 CB 1.166 N: 19 19.789 1.920 0.549 0.881 0.944 0.778 CB 1.203 O: 28 44.664 2.028 0.928 0.914 1.000 0.778 CB 1.554 28 residues pruned to eliminate duplicates P: 8 17.537 1.914 1.282 0.753 0.857 0.571 CB 1.413 Q: 14 22.543 1.966 0.535 0.907 1.000 1.000 CA 1.472 R: 15 22.813 2.001 0.625 0.919 1.000 0.714 CB 1.321 14 residues pruned to eliminate duplicates S: 19 15.874 1.901 0.321 0.870 0.944 0.833 CB 1.151 19 residues pruned to eliminate duplicates T: 16 18.420 1.899 0.426 0.897 1.000 0.800 CB 1.257 15 residues pruned to eliminate duplicates U: 15 23.423 1.907 0.766 0.890 0.929 0.500 CA 1.440 14 residues pruned to eliminate duplicates V: 26 45.404 2.104 0.849 0.936 1.000 0.920 CA 1.625 26 residues pruned to eliminate duplicates W: 25 52.792 2.158 1.133 0.930 1.000 0.708 CB 1.638 28 residues pruned to eliminate duplicates X: 25 39.632 2.154 0.660 0.912 1.000 0.875 CB 1.602 25 residues pruned to eliminate duplicates Y: 15 19.535 1.768 0.731 0.897 1.000 0.857 CA 1.221 Z: 19 17.019 1.903 0.523 0.852 0.944 0.611 CB 1.084 Z: 7 8.998 2.166 0.356 0.641 0.833 0.500 CB 1.316 Z: 14 22.910 2.077 0.476 0.916 1.000 0.846 CA 1.464 14 residues pruned to eliminate duplicates Z: 19 21.247 1.952 0.668 0.857 0.944 0.722 CB 1.200 19 residues pruned to eliminate duplicates Z: 25 47.727 2.146 0.962 0.934 1.000 0.917 CA 1.613 25 residues pruned to eliminate duplicates Z: 19 18.042 1.846 0.392 0.902 0.944 0.833 CB 1.250 19 residues pruned to eliminate duplicates Z: 16 22.060 1.994 0.653 0.848 1.000 0.733 CB 1.282 Z: 12 16.671 1.944 0.421 0.841 0.909 0.727 CA 1.492 12 residues pruned to eliminate duplicates Z: 14 19.997 1.922 0.585 0.885 0.923 0.769 CB 1.424 Z: 17 22.787 1.955 0.930 0.902 1.000 0.688 CB 1.077 19 residues pruned to eliminate duplicates Z: 9 9.881 1.945 0.569 0.630 0.875 0.625 CB 1.158 7 residues pruned to eliminate duplicates Z: 17 17.966 1.932 0.508 0.897 1.000 0.750 CB 1.104 17 residues pruned to eliminate duplicates Z: 16 16.687 1.816 0.486 0.817 1.000 0.800 CA 1.213 16 residues pruned to eliminate duplicates Z: 16 24.361 1.920 0.744 0.884 1.000 0.600 CA 1.358 15 residues pruned to eliminate duplicates Z: 26 39.641 2.095 0.801 0.910 0.960 0.880 CA 1.552 26 residues pruned to eliminate duplicates Z: 13 26.035 1.954 0.739 0.924 1.000 0.750 CA 1.553 13 residues pruned to eliminate duplicates Z: 18 12.203 1.846 0.434 0.360 0.882 0.471 CB 1.473 18 residues pruned to eliminate duplicates Z: 17 20.087 1.980 0.502 0.927 1.000 0.812 CB 1.183 17 residues pruned to eliminate duplicates Z: 19 15.933 1.926 0.256 0.891 0.944 0.944 CB 1.182 19 residues pruned to eliminate duplicates Z: 15 18.235 1.779 0.682 0.910 0.929 0.929 CA 1.244 15 residues pruned to eliminate duplicates Z: 14 25.566 2.149 0.614 0.919 0.923 0.769 CA 1.561 14 residues pruned to eliminate duplicates Z: 12 23.184 2.065 0.908 0.903 0.818 0.727 CA 1.546 12 residues pruned to eliminate duplicates Z: 15 20.331 1.942 0.533 0.878 0.929 0.786 CA 1.426 Z: 9 11.452 1.829 0.489 0.868 0.875 0.500 CB 1.242 Z: 26 44.435 2.108 1.042 0.909 0.920 0.720 CB 1.593 26 residues pruned to eliminate duplicates Z: 9 11.619 1.768 0.395 0.823 0.875 0.625 N 1.439 9 residues pruned to eliminate duplicates Z: 41 28.281 2.002 0.647 0.717 0.925 0.625 CB 1.205 17 residues pruned to eliminate duplicates Z: 8 4.434 1.825 0.315 0.388 0.714 0.286 CB 1.101 Z: 14 24.107 2.116 0.597 0.894 0.923 0.692 CA 1.538 14 residues pruned to eliminate duplicates Z: 14 21.629 1.959 0.457 0.935 1.000 0.846 CA 1.464 14 residues pruned to eliminate duplicates Z: 16 22.148 2.000 0.743 0.900 1.000 0.800 CB 1.172 16 residues pruned to eliminate duplicates Z: 28 23.009 1.986 0.588 0.571 0.963 0.667 CB 1.361 16 residues pruned to eliminate duplicates Z: 8 9.982 1.665 0.727 0.786 0.857 0.571 CB 1.191 Z: 15 23.048 2.004 0.825 0.919 1.000 0.786 CB 1.187 15 residues pruned to eliminate duplicates Z: 14 26.311 1.887 0.993 0.930 1.000 0.923 CA 1.357 15 residues pruned to eliminate duplicates Z: 15 25.440 2.092 0.512 0.919 1.000 0.857 CA 1.515 15 residues pruned to eliminate duplicates Z: 12 9.672 1.853 0.385 0.457 0.818 0.636 CB 1.451 Z: 24 43.503 2.175 0.860 0.936 1.000 0.826 CA 1.562 24 residues pruned to eliminate duplicates Z: 13 14.299 1.815 0.527 0.823 0.917 0.833 CB 1.229 13 residues pruned to eliminate duplicates Z: 14 22.023 1.998 0.777 0.882 0.846 0.462 CB 1.471 14 residues pruned to eliminate duplicates Z: 26 23.344 2.041 0.698 0.679 0.960 0.600 CB 1.190 26 residues pruned to eliminate duplicates Z: 16 17.813 1.710 0.446 0.874 1.000 0.733 CA 1.354 Z: 17 25.751 1.976 1.145 0.918 1.000 0.750 CB 1.072 17 residues pruned to eliminate duplicates Z: 17 19.861 1.742 0.500 0.908 1.000 0.812 CA 1.349 16 residues pruned to eliminate duplicates Z: 9 14.638 1.797 0.779 0.863 1.000 0.750 CB 1.188 9 residues pruned to eliminate duplicates Z: 6 2.562 1.650 0.134 0.499 0.600 0.600 CB 1.021 Z: 6 9.119 2.022 0.609 0.420 0.800 0.600 O 1.703 6 1.697 1.463 0.161 0.284 0.800 0.600 CB 0.712 ? Z: 11 25.244 2.095 1.004 0.904 0.900 0.700 CA 1.504 Z: 15 21.008 2.062 0.466 0.889 0.929 0.714 CA 1.440 15 residues pruned to eliminate duplicates Z: 15 16.674 1.724 0.590 0.886 0.929 0.857 CB 1.263 Z: 26 35.946 2.052 0.637 0.895 0.960 0.800 CB 1.598 26 residues pruned to eliminate duplicates Z: 7 7.280 1.592 0.551 0.705 1.000 0.667 CB 0.999 Z: 16 20.444 1.876 0.551 0.873 1.000 0.867 CA 1.321 16 residues pruned to eliminate duplicates Z: 17 19.590 1.735 0.609 0.883 0.938 0.812 N 1.354 16 residues pruned to eliminate duplicates Z: 44 24.415 2.017 0.490 0.528 0.907 0.512 CB 1.329 36 residues pruned to eliminate duplicates Z: 27 21.878 2.097 0.420 0.556 0.962 0.654 CB 1.419 22 residues pruned to eliminate duplicates Z: 7 6.631 1.895 0.861 0.769 0.667 0.500 CB 0.908 7 residues pruned to eliminate duplicates Z: 14 18.571 1.950 0.472 0.859 1.000 0.615 CA 1.320 14 residues pruned to eliminate duplicates Z: 14 18.026 1.896 0.721 0.823 0.923 0.538 CB 1.255 14 residues pruned to eliminate duplicates Z: 19 22.214 1.854 0.630 0.901 1.000 0.833 CB 1.237 20 residues pruned to eliminate duplicates Z: 52 31.277 2.014 0.658 0.577 0.961 0.451 CB 1.267 42 residues pruned to eliminate duplicates Z: 11 5.874 1.865 0.111 0.222 0.900 0.400 CB 1.380 Z: 13 15.428 1.736 0.596 0.810 0.917 0.917 CA 1.339 13 residues pruned to eliminate duplicates Z: 30 19.672 2.011 0.606 0.484 0.897 0.448 CB 1.282 30 residues pruned to eliminate duplicates Z: 12 14.375 1.849 0.960 0.835 0.909 0.727 CB 0.985 9 residues pruned to eliminate duplicates Z: 10 15.011 2.054 0.334 0.877 1.000 0.889 CA 1.327 10 residues pruned to eliminate duplicates Z: 13 20.453 1.952 1.032 0.861 0.833 0.750 CA 1.313 11 residues pruned to eliminate duplicates Z: 8 6.121 1.443 0.231 0.674 1.000 0.286 CB 1.109 Z: 9 10.128 1.824 0.584 0.786 0.750 0.500 CB 1.285 7 residues pruned to eliminate duplicates Z: 15 15.894 1.735 0.461 0.848 1.000 0.643 CB 1.243 15 residues pruned to eliminate duplicates Z: 7 7.095 1.527 0.168 0.790 1.000 0.667 CA 1.259 8 residues pruned to eliminate duplicates Z: 14 21.651 1.964 0.551 0.909 0.923 0.846 CA 1.516 14 residues pruned to eliminate duplicates Z: 14 17.254 1.817 0.925 0.850 0.846 0.692 CB 1.198 14 residues pruned to eliminate duplicates Z: 6 6.072 2.040 0.228 0.518 1.000 0.600 CB 1.065 Z: 14 18.493 1.788 0.551 0.921 1.000 0.923 CA 1.302 14 residues pruned to eliminate duplicates Z: 17 20.273 2.053 0.400 0.760 0.938 0.812 CA 1.493 17 residues pruned to eliminate duplicates Z: 14 20.222 1.967 0.397 0.925 1.000 1.000 CA 1.433 14 residues pruned to eliminate duplicates Z: 14 23.633 2.023 0.849 0.940 0.923 0.769 CB 1.318 14 residues pruned to eliminate duplicates Z: 6 3.101 1.869 0.229 0.193 0.800 0.400 CB 1.089 5 residues pruned to eliminate duplicates Z: 6 6.534 1.867 0.069 0.814 1.000 0.800 CA 1.115 Z: 9 5.516 1.599 0.304 0.431 0.750 0.375 O 1.339 Z: 33 22.275 1.982 0.593 0.506 0.938 0.688 CB 1.323 33 residues pruned to eliminate duplicates Z: 12 15.409 1.922 0.442 0.640 0.909 0.636 O 1.618 16 residues pruned to eliminate duplicates Z: 16 24.381 1.856 0.933 0.890 1.000 0.667 CB 1.262 16 residues pruned to eliminate duplicates Z: 10 13.922 1.614 0.965 0.862 0.889 0.556 CA 1.209 Z: 14 14.673 2.002 0.769 0.830 0.769 0.462 CB 1.124 14 residues pruned to eliminate duplicates Z: 6 3.528 1.841 0.045 0.445 0.800 0.400 CB 1.085 Z: 15 10.007 1.812 0.422 0.354 0.857 0.643 CB 1.418 Z: 12 12.948 1.851 0.528 0.865 0.909 0.727 CB 1.112 12 residues pruned to eliminate duplicates Z: 15 23.856 1.863 0.621 0.879 1.000 0.571 CB 1.531 15 residues pruned to eliminate duplicates Z: 13 15.279 1.742 0.422 0.897 1.000 0.833 CA 1.274 13 residues pruned to eliminate duplicates Z: 17 24.917 1.981 0.938 0.911 1.000 0.625 CB 1.149 17 residues pruned to eliminate duplicates Z: 15 15.969 1.937 0.527 0.814 0.857 0.714 CB 1.282 15 residues pruned to eliminate duplicates Z: 14 20.727 1.881 0.761 0.884 0.923 0.692 CB 1.358 14 residues pruned to eliminate duplicates Z: 16 8.614 1.610 0.430 0.825 0.867 0.600 CA 0.841 16 residues pruned to eliminate duplicates Z: 12 24.112 2.093 0.743 0.913 1.000 0.818 CA 1.410 13 residues pruned to eliminate duplicates Z: 13 14.010 1.777 1.016 0.821 1.000 0.667 CB 0.855 13 residues pruned to eliminate duplicates Z: 6 5.286 1.875 0.428 0.699 0.800 0.600 CB 0.920 5 residues pruned to eliminate duplicates Z: 16 16.493 1.965 0.411 0.865 1.000 0.667 CB 1.125 16 residues pruned to eliminate duplicates Z: 13 26.537 1.994 1.032 0.880 1.000 0.667 CB 1.370 14 residues pruned to eliminate duplicates Z: 15 24.008 2.080 0.824 0.720 0.929 0.714 CA 1.493 14 residues pruned to eliminate duplicates Z: 11 23.586 2.124 1.006 0.914 0.900 0.700 CA 1.376 11 residues pruned to eliminate duplicates Z: 16 20.012 1.731 0.633 0.929 1.000 0.800 CA 1.280 16 residues pruned to eliminate duplicates Z: 11 24.557 2.105 0.813 0.914 1.000 0.900 CA 1.439 11 residues pruned to eliminate duplicates Z: 12 19.298 2.038 0.487 0.898 1.000 0.909 CA 1.373 12 residues pruned to eliminate duplicates Z: 9 12.348 1.702 0.910 0.898 1.000 0.750 CB 0.961 Z: 8 10.453 1.860 0.669 0.734 0.857 0.286 CB 1.203 8 residues pruned to eliminate duplicates Z: 15 13.964 2.100 0.408 0.387 1.000 0.429 CB 1.423 11 residues pruned to eliminate duplicates Z: 23 14.367 1.918 0.549 0.406 0.909 0.591 CB 1.252 19 residues pruned to eliminate duplicates Z: 13 18.456 1.976 0.444 0.911 1.000 0.833 CA 1.323 13 residues pruned to eliminate duplicates Z: 15 20.808 2.020 0.668 0.915 1.000 0.857 CB 1.166 15 residues pruned to eliminate duplicates Z: 10 9.433 1.778 0.585 0.797 1.000 0.667 CB 0.860 10 residues pruned to eliminate duplicates Z: 12 24.415 2.068 0.813 0.922 1.000 0.818 CA 1.380 12 residues pruned to eliminate duplicates Z: 6 2.711 1.540 0.684 0.491 0.800 0.600 CB 0.590 Z: 7 5.612 1.779 0.461 0.475 0.833 0.667 N 1.085 Z: 8 12.057 1.882 0.528 0.781 1.000 0.571 CB 1.238 8 residues pruned to eliminate duplicates Z: 21 10.919 1.904 0.264 0.390 0.800 0.650 CA 1.425 7 residues pruned to eliminate duplicates Z: 6 3.512 1.719 0.191 0.438 0.600 0.400 O 1.363 6 residues pruned to eliminate duplicates Z: 12 9.724 1.769 0.846 0.484 0.727 0.545 CB 1.254 Z: 36 26.018 2.087 0.497 0.522 1.000 0.571 CB 1.377 36 residues pruned to eliminate duplicates Z: 12 15.412 1.807 0.743 0.779 0.818 0.636 CA 1.410 12 residues pruned to eliminate duplicates Z: 12 11.768 1.993 0.318 0.515 0.909 0.636 CB 1.464 16 residues pruned to eliminate duplicates Z: 18 11.214 1.813 0.320 0.410 0.882 0.412 CB 1.415 Z: 12 10.465 2.007 0.185 0.453 0.909 0.636 CB 1.532 12 residues pruned to eliminate duplicates Z: 16 26.072 2.001 0.917 0.919 1.000 1.000 CB 1.237 16 residues pruned to eliminate duplicates Z: 25 23.536 1.893 0.487 0.723 0.917 0.792 CA 1.522 24 residues pruned to eliminate duplicates Z: 13 17.316 1.879 0.362 0.801 1.000 0.583 CA 1.502 13 residues pruned to eliminate duplicates Z: 11 15.042 1.881 0.770 0.891 1.000 0.900 CB 1.027 11 residues pruned to eliminate duplicates Z: 12 12.692 1.967 0.098 0.885 0.909 0.727 CB 1.406 12 residues pruned to eliminate duplicates Z: 8 6.090 1.537 0.302 0.770 1.000 0.857 CA 0.906 6 residues pruned to eliminate duplicates Z: 16 17.004 1.874 0.323 0.910 0.933 0.867 CA 1.346 16 residues pruned to eliminate duplicates Z: 7 9.485 1.997 0.236 0.733 1.000 0.667 CA 1.272 7 residues pruned to eliminate duplicates Z: 25 44.149 2.138 0.792 0.927 1.000 0.833 CA 1.648 25 residues pruned to eliminate duplicates Z: 17 19.695 1.941 0.487 0.774 1.000 0.750 CA 1.339 17 residues pruned to eliminate duplicates Z: 26 50.258 2.091 1.229 0.892 1.000 0.440 CB 1.550 26 residues pruned to eliminate duplicates Z: 13 10.569 1.910 0.637 0.351 0.750 0.500 CA 1.529 13 residues pruned to eliminate duplicates Z: 26 33.326 2.032 0.544 0.902 1.000 0.840 CA 1.516 26 residues pruned to eliminate duplicates Z: 8 8.938 1.608 0.868 0.876 0.857 0.714 CA 0.954 6 residues pruned to eliminate duplicates Z: 14 22.712 1.946 0.751 0.889 0.923 0.769 CA 1.442 14 residues pruned to eliminate duplicates Z: 14 12.593 1.865 0.002 0.900 1.000 0.846 CA 1.335 14 residues pruned to eliminate duplicates Z: 14 16.689 2.041 0.160 0.908 1.000 1.000 CA 1.388 14 residues pruned to eliminate duplicates Z: 8 5.403 1.857 0.376 0.438 0.857 0.429 CB 0.994 Z: 15 30.221 2.110 0.818 0.908 1.000 0.929 CA 1.495 15 residues pruned to eliminate duplicates Z: 41 19.623 1.968 0.367 0.491 0.875 0.650 CB 1.330 41 residues pruned to eliminate duplicates Z: 10 14.609 1.820 0.623 0.908 0.889 0.667 CB 1.317 8 residues pruned to eliminate duplicates Z: 16 17.654 1.966 0.353 0.828 0.933 0.867 CB 1.382 14 residues pruned to eliminate duplicates Z: 18 19.441 1.959 0.761 0.845 0.941 0.588 CB 1.080 18 residues pruned to eliminate duplicates Z: 13 19.861 1.907 0.723 0.895 0.917 0.750 CA 1.364 14 residues pruned to eliminate duplicates Z: 15 17.745 1.731 0.898 0.824 0.929 0.571 CA 1.174 15 residues pruned to eliminate duplicates Z: 6 6.402 1.801 0.215 0.436 1.000 0.600 CB 1.397 6 residues pruned to eliminate duplicates Z: 19 18.679 1.969 0.566 0.883 0.889 0.778 CB 1.161 19 residues pruned to eliminate duplicates Z: 9 14.015 1.589 1.003 0.793 1.000 0.500 CA 1.204 9 residues pruned to eliminate duplicates Z: 18 19.754 1.938 0.445 0.703 1.000 0.647 CB 1.423 18 residues pruned to eliminate duplicates Z: 14 23.926 1.900 0.826 0.831 1.000 0.769 CA 1.437 14 residues pruned to eliminate duplicates Z: 15 30.008 2.013 1.089 0.902 0.929 0.571 CB 1.465 14 residues pruned to eliminate duplicates Z: 13 13.889 1.751 0.501 0.757 0.917 0.667 CB 1.324 13 residues pruned to eliminate duplicates Z: 8 5.210 1.776 0.031 0.539 1.000 0.714 CB 1.035 Z: 10 13.432 1.883 0.721 0.795 0.889 0.556 CB 1.200 10 residues pruned to eliminate duplicates Z: 9 5.056 1.661 0.256 0.444 0.875 0.500 CB 1.037 8 residues pruned to eliminate duplicates Z: 15 18.996 1.701 0.762 0.872 1.000 0.714 N 1.235 15 residues pruned to eliminate duplicates Z: 12 15.511 2.029 0.464 0.876 0.818 0.818 CB 1.399 12 residues pruned to eliminate duplicates Z: 6 3.801 1.627 0.248 0.290 0.800 0.800 CA 1.324 6 residues pruned to eliminate duplicates Z: 17 9.444 1.849 0.333 0.452 0.875 0.438 CB 1.149 Z: 13 13.533 1.827 0.380 0.835 0.917 0.667 CB 1.266 13 residues pruned to eliminate duplicates Z: 26 49.051 2.114 1.123 0.931 1.000 0.520 CB 1.527 26 residues pruned to eliminate duplicates Z: 17 22.315 1.822 0.646 0.883 1.000 0.625 CA 1.345 16 residues pruned to eliminate duplicates Z: 14 15.387 2.004 0.236 0.872 0.923 0.846 CB 1.361 14 residues pruned to eliminate duplicates Z: 9 5.135 1.472 0.429 0.791 0.875 0.750 CB 0.764 Z: 8 13.815 1.991 0.568 0.716 1.000 0.714 CB 1.376 8 residues pruned to eliminate duplicates Z: 7 5.248 1.616 0.179 0.863 1.000 0.833 CB 0.825 Z: 8 6.922 2.096 0.297 0.802 0.857 0.857 CB 0.862 8 residues pruned to eliminate duplicates Z: 12 16.095 1.834 0.770 0.756 0.909 0.545 CB 1.310 12 residues pruned to eliminate duplicates Z: 8 6.937 1.634 0.410 0.489 0.857 0.429 N 1.343 Z: 7 10.801 1.938 0.595 0.714 0.833 0.833 CA 1.410 7 residues pruned to eliminate duplicates Z: 18 6.942 1.733 0.344 0.336 0.824 0.471 CB 1.049 17 residues pruned to eliminate duplicates Z: 16 17.669 1.822 0.380 0.878 1.000 0.867 CA 1.316 16 residues pruned to eliminate duplicates Z: 6 5.069 1.904 0.282 0.573 0.800 0.600 CB 1.082 7 residues pruned to eliminate duplicates Z: 13 10.593 1.860 0.304 0.468 0.833 0.417 CB 1.562 13 residues pruned to eliminate duplicates Z: 30 19.397 1.877 0.520 0.568 0.897 0.586 CB 1.319 21 residues pruned to eliminate duplicates Z: 40 19.007 2.029 0.388 0.404 0.923 0.436 CB 1.295 40 residues pruned to eliminate duplicates Z: 14 18.535 1.889 0.855 0.759 0.923 0.615 CB 1.263 14 residues pruned to eliminate duplicates Z: 14 9.886 1.795 0.533 0.376 0.846 0.462 CB 1.344 14 residues pruned to eliminate duplicates Z: 6 2.533 1.688 0.010 0.298 0.800 0.600 CB 1.040 Z: 15 18.276 1.953 0.458 0.900 0.929 0.786 CB 1.319 16 residues pruned to eliminate duplicates Z: 12 17.868 1.848 1.150 0.862 1.000 0.727 CB 0.996 12 residues pruned to eliminate duplicates Z: 13 9.482 1.818 0.337 0.848 0.833 0.750 CB 1.002 13 residues pruned to eliminate duplicates 6 1.771 1.315 0.086 0.354 0.600 0.600 N 1.082 ? Z: 15 25.015 2.057 0.657 0.897 0.929 0.714 CB 1.512 15 residues pruned to eliminate duplicates Z: 10 19.227 1.767 0.816 0.903 1.000 0.778 CA 1.424 9 residues pruned to eliminate duplicates Z: 6 2.095 1.537 0.233 0.386 0.800 0.400 CB 0.697 Z: 10 7.141 1.971 0.163 0.422 1.000 0.556 CB 1.126 10 residues pruned to eliminate duplicates Z: 34 26.325 2.036 0.738 0.543 0.970 0.606 CB 1.281 37 residues pruned to eliminate duplicates Z: 12 14.698 1.596 0.583 0.845 1.000 0.909 CA 1.304 Z: 15 9.393 1.769 0.069 0.589 1.000 0.714 CB 1.220 7 residues pruned to eliminate duplicates Z: 20 13.385 1.990 0.386 0.447 0.842 0.421 CB 1.395 20 residues pruned to eliminate duplicates Z: 25 43.990 2.091 1.003 0.913 0.958 0.583 CB 1.584 25 residues pruned to eliminate duplicates Z: 18 19.775 1.699 0.617 0.852 0.941 0.706 CA 1.372 18 residues pruned to eliminate duplicates Z: 13 21.687 1.826 0.730 0.891 1.000 0.667 CB 1.424 14 residues pruned to eliminate duplicates Z: 7 5.843 1.632 0.229 0.616 1.000 0.500 CB 1.065 7 residues pruned to eliminate duplicates Z: 17 16.314 1.735 0.467 0.854 0.875 0.562 CA 1.353 17 residues pruned to eliminate duplicates Z: 18 21.426 1.914 0.730 0.672 0.941 0.765 CB 1.423 18 residues pruned to eliminate duplicates 6 1.473 1.565 0.272 0.356 0.600 0.600 CB 0.645 ? Z: 16 21.873 1.860 0.714 0.918 1.000 0.733 CB 1.250 16 residues pruned to eliminate duplicates Z: 41 29.552 2.089 0.487 0.537 0.975 0.600 CB 1.489 41 residues pruned to eliminate duplicates Z: 13 11.438 1.661 0.627 0.760 0.833 0.833 CB 1.163 10 residues pruned to eliminate duplicates Z: 14 18.569 1.834 0.778 0.897 0.923 0.846 CA 1.224 14 residues pruned to eliminate duplicates Z: 9 7.027 1.549 0.233 0.810 1.000 0.625 CA 0.993 8 residues pruned to eliminate duplicates Z: 16 13.672 1.726 0.263 0.817 0.867 0.800 CA 1.419 16 residues pruned to eliminate duplicates Z: 6 4.875 1.406 0.031 0.801 1.000 0.800 CA 1.155 6 residues pruned to eliminate duplicates Z: 14 20.679 1.860 0.718 0.910 0.923 0.846 CA 1.379 14 residues pruned to eliminate duplicates Z: 7 5.706 1.614 0.621 0.613 0.833 0.833 CA 0.960 6 residues pruned to eliminate duplicates Z: 14 11.641 1.590 0.464 0.802 0.846 0.769 O 1.259 15 residues pruned to eliminate duplicates Z: 17 19.210 1.779 0.671 0.910 1.000 0.875 CB 1.146 17 residues pruned to eliminate duplicates Z: 14 25.595 2.083 0.684 0.903 1.000 0.769 CA 1.442 16 residues pruned to eliminate duplicates Z: 15 23.426 1.967 0.670 0.928 1.000 0.786 CB 1.335 15 residues pruned to eliminate duplicates Z: 6 7.093 1.751 0.631 0.438 0.800 0.400 CB 1.480 7 residues pruned to eliminate duplicates Z: 44 27.705 2.060 0.464 0.548 0.977 0.628 CB 1.369 44 residues pruned to eliminate duplicates Z: 27 22.279 1.921 0.562 0.556 1.000 0.769 CA 1.378 27 residues pruned to eliminate duplicates Z: 33 20.038 1.900 0.563 0.561 0.875 0.438 CB 1.284 31 residues pruned to eliminate duplicates Z: 11 5.377 1.486 0.547 0.665 0.800 0.600 CB 0.794 11 residues pruned to eliminate duplicates Z: 6 3.320 1.720 0.476 0.847 0.800 0.800 CB 0.543 6 residues pruned to eliminate duplicates Z: 10 8.033 1.651 0.476 0.495 0.889 0.667 N 1.243 8 residues pruned to eliminate duplicates Z: 7 4.052 1.704 0.008 0.579 0.833 0.167 CB 1.071 Z: 10 14.362 1.686 0.483 0.898 1.000 0.889 CA 1.369 10 residues pruned to eliminate duplicates Z: 8 5.285 1.507 0.114 0.729 0.857 0.429 CB 1.130 7 residues pruned to eliminate duplicates Z: 8 12.261 1.738 0.635 0.872 1.000 0.857 CB 1.189 8 residues pruned to eliminate duplicates Z: 13 15.605 1.842 0.663 0.862 1.000 0.583 CB 1.079 14 residues pruned to eliminate duplicates Z: 14 25.307 1.880 0.677 0.930 1.000 0.923 CA 1.556 15 residues pruned to eliminate duplicates Z: 7 2.843 1.498 0.221 0.463 1.000 0.500 CB 0.658 7 residues pruned to eliminate duplicates Z: 14 18.500 1.704 0.849 0.871 0.923 0.615 CB 1.287 14 residues pruned to eliminate duplicates Z: 14 15.052 1.875 0.155 0.925 1.000 0.923 CA 1.352 14 residues pruned to eliminate duplicates Z: 13 7.675 1.882 0.145 0.570 0.917 0.583 CB 1.049 9 residues pruned to eliminate duplicates Z: 7 6.065 1.617 0.486 0.563 0.833 0.833 CB 1.164 Z: 17 17.488 1.712 0.333 0.889 1.000 0.750 CA 1.379 17 residues pruned to eliminate duplicates Z: 6 3.716 1.540 0.464 0.484 0.800 0.600 CB 0.937 Z: 26 34.169 2.031 0.603 0.910 0.960 0.720 CB 1.550 26 residues pruned to eliminate duplicates Z: 13 21.103 1.792 0.768 0.884 1.000 0.750 CB 1.390 13 residues pruned to eliminate duplicates Z: 15 15.125 1.746 0.740 0.876 1.000 0.857 CB 0.967 15 residues pruned to eliminate duplicates Z: 27 48.800 2.059 1.161 0.914 0.962 0.346 CA 1.581 27 residues pruned to eliminate duplicates Z: 18 7.714 1.737 0.628 0.342 0.765 0.529 CB 1.028 14 residues pruned to eliminate duplicates Z: 8 6.671 1.738 0.658 0.645 0.571 0.571 CB 1.337 8 residues pruned to eliminate duplicates Z: 7 7.517 1.464 0.478 0.820 1.000 0.667 CA 1.074 7 residues pruned to eliminate duplicates Z: 16 15.970 1.750 0.286 0.874 1.000 0.867 CA 1.333 16 residues pruned to eliminate duplicates Z: 9 8.998 1.762 0.581 0.754 0.625 0.625 CA 1.456 8 residues pruned to eliminate duplicates Z: 28 9.162 1.761 0.231 0.356 0.815 0.444 CB 1.166 23 residues pruned to eliminate duplicates Z: 10 19.760 2.011 0.575 0.925 1.000 1.000 CB 1.459 10 residues pruned to eliminate duplicates Z: 15 10.141 1.832 0.451 0.419 0.786 0.571 CB 1.413 15 residues pruned to eliminate duplicates Z: 6 6.375 1.534 0.368 0.697 1.000 0.800 CA 1.135 Z: 15 16.810 1.748 0.541 0.902 0.929 0.857 CA 1.281 15 residues pruned to eliminate duplicates Z: 16 11.804 1.789 0.709 0.520 0.800 0.600 N 1.221 13 residues pruned to eliminate duplicates Z: 18 17.927 1.914 0.398 0.864 1.000 0.824 CB 1.191 18 residues pruned to eliminate duplicates Z: 7 5.936 1.821 0.310 0.854 1.000 0.667 CB 0.751 6 residues pruned to eliminate duplicates Z: 8 4.352 1.694 0.451 0.464 0.857 0.571 CB 0.810 Z: 8 2.311 1.771 -0.188 0.204 0.857 0.143 CB 1.006 Z: 15 23.789 2.084 0.607 0.879 0.929 0.786 CA 1.483 15 residues pruned to eliminate duplicates Z: 18 13.585 1.883 0.503 0.399 0.824 0.647 CB 1.574 18 residues pruned to eliminate duplicates Z: 10 5.763 1.744 0.131 0.465 0.889 0.333 CB 1.135 8 residues pruned to eliminate duplicates 6 1.814 1.778 0.205 0.100 0.600 0.400 CB 1.052 ? Z: 10 13.453 1.701 0.670 0.850 0.889 0.889 CA 1.315 10 residues pruned to eliminate duplicates Z: 7 7.243 1.631 0.100 0.881 1.000 0.667 CB 1.193 7 residues pruned to eliminate duplicates Z: 10 7.552 1.618 0.665 0.424 0.778 0.333 CB 1.301 10 residues pruned to eliminate duplicates Z: 8 14.633 1.697 0.846 0.879 1.000 0.714 CA 1.280 8 residues pruned to eliminate duplicates Z: 11 8.208 1.560 0.471 0.570 1.000 0.800 O 1.057 Z: 13 13.906 1.790 0.761 0.717 1.000 0.667 CB 1.047 13 residues pruned to eliminate duplicates Z: 6 4.211 1.721 -0.168 0.481 1.000 0.400 N 1.342 Z: 15 23.082 1.892 0.820 0.893 0.857 0.571 CA 1.500 15 residues pruned to eliminate duplicates Z: 10 12.383 2.019 0.427 0.641 0.889 0.444 CA 1.414 13 residues pruned to eliminate duplicates Z: 8 8.323 1.928 0.576 0.771 0.857 0.429 CB 0.950 8 residues pruned to eliminate duplicates Z: 6 10.251 1.961 0.687 0.497 1.000 1.000 CA 1.391 8 residues pruned to eliminate duplicates Z: 9 3.615 1.549 0.366 0.414 0.625 0.375 CB 1.057 Z: 10 2.450 1.508 -0.065 0.446 1.000 0.556 CB 0.613 Z: 12 20.294 1.794 0.640 0.875 1.000 0.636 CB 1.513 12 residues pruned to eliminate duplicates Z: 9 6.755 1.609 0.568 0.454 0.875 0.375 CA 1.133 9 residues pruned to eliminate duplicates Z: 7 8.217 1.706 0.403 0.859 0.833 0.667 CB 1.238 7 residues pruned to eliminate duplicates Z: 9 4.684 1.795 -0.018 0.387 0.750 0.625 CA 1.413 9 residues pruned to eliminate duplicates Z: 13 13.965 2.070 0.597 0.599 0.917 0.667 CB 1.211 14 residues pruned to eliminate duplicates Z: 17 10.324 1.914 0.502 0.422 0.750 0.500 CB 1.299 11 residues pruned to eliminate duplicates Z: 16 20.856 1.817 0.900 0.833 1.000 0.600 CB 1.170 16 residues pruned to eliminate duplicates Z: 8 11.686 1.822 1.001 0.805 0.857 0.714 N 1.083 8 residues pruned to eliminate duplicates Z: 6 2.798 1.504 -0.101 0.437 0.800 0.400 CA 1.234 Z: 15 5.403 1.746 -0.001 0.283 0.786 0.500 CB 1.346 14 residues pruned to eliminate duplicates 6 1.757 1.312 0.991 0.149 0.600 0.400 N 0.772 ? Z: 11 9.299 1.597 0.480 0.805 0.800 0.800 CB 1.192 10 residues pruned to eliminate duplicates Z: 14 16.890 1.646 0.479 0.858 1.000 0.692 O 1.416 14 residues pruned to eliminate duplicates Z: 7 13.902 1.977 0.852 0.782 1.000 0.833 CA 1.208 7 residues pruned to eliminate duplicates Z: 7 7.206 1.668 0.663 0.770 1.000 0.333 CB 0.835 7 residues pruned to eliminate duplicates Z: 17 27.401 1.915 1.144 0.923 1.000 0.812 CB 1.172 17 residues pruned to eliminate duplicates Z: 10 12.275 1.719 0.496 0.865 0.889 0.556 CA 1.311 10 residues pruned to eliminate duplicates Z: 40 23.928 2.008 0.493 0.524 0.949 0.615 CB 1.316 40 residues pruned to eliminate duplicates Z: 7 10.589 1.727 0.756 0.860 1.000 0.667 CB 1.048 7 residues pruned to eliminate duplicates Z: 10 6.674 1.792 0.304 0.489 0.778 0.667 CB 1.237 12 residues pruned to eliminate duplicates Z: 9 13.055 1.707 0.632 0.888 0.875 0.875 CA 1.364 9 residues pruned to eliminate duplicates Z: 18 10.514 1.832 0.242 0.506 0.941 0.353 CB 1.185 18 residues pruned to eliminate duplicates Z: 12 8.703 1.769 0.283 0.505 0.909 0.455 CB 1.265 8 residues pruned to eliminate duplicates Z: 17 7.768 1.782 0.481 0.361 0.812 0.500 CB 1.052 17 residues pruned to eliminate duplicates Z: 12 22.178 2.123 0.575 0.907 1.000 0.818 CA 1.421 12 residues pruned to eliminate duplicates Z: 8 4.267 1.422 0.462 0.463 0.857 0.714 CB 0.940 7 1.169 1.458 0.137 0.091 0.667 0.500 N 0.730 ? Z: 12 5.690 1.854 0.203 0.480 0.909 0.455 CB 0.863 11 residues pruned to eliminate duplicates Z: 8 7.259 1.535 0.442 0.789 0.857 0.429 CA 1.122 11 residues pruned to eliminate duplicates Z: 20 11.692 1.833 0.338 0.370 0.895 0.526 CB 1.405 13 residues pruned to eliminate duplicates Z: 9 3.283 1.193 0.597 0.319 0.875 0.375 N 0.849 Z: 7 5.986 1.668 0.354 0.522 0.833 0.500 CB 1.270 6 residues pruned to eliminate duplicates Z: 14 11.777 1.723 0.575 0.690 0.923 0.846 CB 1.097 14 residues pruned to eliminate duplicates Z: 12 15.300 2.016 0.315 0.811 0.909 0.727 CA 1.459 12 residues pruned to eliminate duplicates 6 1.848 1.420 0.495 0.428 0.800 0.200 CB 0.524 ? Z: 14 6.815 1.692 0.259 0.341 0.769 0.308 CB 1.372 14 residues pruned to eliminate duplicates Z: 10 2.462 1.426 0.180 0.236 0.667 0.222 O 0.993 Z: 13 13.570 1.836 0.282 0.828 1.000 0.583 CB 1.253 13 residues pruned to eliminate duplicates Z: 6 2.683 1.294 0.068 0.508 0.800 0.800 CB 1.076 Z: 8 9.403 1.742 0.550 0.842 0.857 0.857 CB 1.144 8 residues pruned to eliminate duplicates Z: 7 7.329 1.739 0.275 0.820 0.833 0.667 N 1.226 7 residues pruned to eliminate duplicates Z: 16 12.927 1.798 0.503 0.470 1.000 0.667 CA 1.273 16 residues pruned to eliminate duplicates Z: 8 5.519 1.629 0.327 0.829 0.857 0.857 CB 0.847 Z: 7 5.797 1.553 0.775 0.684 0.833 0.500 CB 0.870 7 residues pruned to eliminate duplicates Z: 15 21.186 1.763 0.909 0.904 1.000 0.857 CA 1.198 15 residues pruned to eliminate duplicates Z: 15 23.047 2.005 0.566 0.933 1.000 0.786 CB 1.369 15 residues pruned to eliminate duplicates Z: 8 7.518 1.620 0.195 0.853 1.000 0.857 CB 1.085 8 residues pruned to eliminate duplicates Z: 8 3.547 1.507 0.243 0.314 0.714 0.429 CA 1.230 8 residues pruned to eliminate duplicates Z: 14 15.148 1.740 0.843 0.886 1.000 0.846 CB 0.946 13 residues pruned to eliminate duplicates Z: 6 2.360 1.507 0.089 0.215 1.000 0.200 CB 0.899 Z: 16 7.197 1.639 0.206 0.355 0.867 0.400 CA 1.270 16 residues pruned to eliminate duplicates Z: 13 13.909 1.669 0.520 0.781 1.000 0.833 CB 1.235 13 residues pruned to eliminate duplicates Z: 16 23.858 1.909 0.683 0.911 1.000 0.800 CB 1.359 16 residues pruned to eliminate duplicates Z: 47 27.398 1.928 0.624 0.617 0.913 0.587 CB 1.265 47 residues pruned to eliminate duplicates Z: 19 17.527 1.898 0.714 0.555 0.944 0.278 CB 1.275 19 residues pruned to eliminate duplicates Z: 10 5.100 1.585 0.219 0.486 0.778 0.556 CB 1.148 Z: 12 8.436 1.922 0.295 0.454 1.000 0.636 CB 1.071 12 residues pruned to eliminate duplicates Z: 17 21.091 1.831 0.734 0.899 1.000 0.750 CB 1.188 17 residues pruned to eliminate duplicates Z: 6 2.545 1.788 -0.022 0.371 0.800 0.600 CB 0.935 Z: 8 12.342 1.674 1.115 0.842 1.000 0.714 CA 0.982 7 residues pruned to eliminate duplicates 6 0.605 1.015 0.114 0.295 0.600 0.400 CB 0.502 ? Z: 9 2.898 1.424 0.407 0.324 0.750 0.625 N 0.828 Z: 10 11.241 1.474 0.754 0.881 1.000 0.889 N 1.049 5 residues pruned to eliminate duplicates Z: 12 19.290 2.043 1.005 0.506 0.909 0.364 CB 1.553 11 residues pruned to eliminate duplicates Z: 9 7.795 1.646 0.938 0.515 0.875 0.500 CB 0.972 Z: 14 8.219 1.647 0.417 0.372 0.923 0.538 CB 1.214 8 residues pruned to eliminate duplicates Z: 12 12.203 1.586 0.696 0.885 1.000 0.909 CB 0.988 10 residues pruned to eliminate duplicates Z: 19 19.491 1.837 0.408 0.873 1.000 0.833 CB 1.294 19 residues pruned to eliminate duplicates Z: 12 10.091 1.955 0.143 0.374 1.000 0.545 CB 1.556 11 residues pruned to eliminate duplicates Z: 7 3.215 1.329 0.172 0.557 1.000 0.833 CB 0.797 Z: 10 3.354 1.431 0.433 0.235 0.778 0.556 CB 0.953 10 residues pruned to eliminate duplicates Z: 13 8.245 1.593 0.431 0.334 1.000 0.583 CB 1.252 13 residues pruned to eliminate duplicates Z: 7 4.637 1.610 0.042 0.882 1.000 0.667 CB 0.816 7 residues pruned to eliminate duplicates Z: 6 2.666 1.615 0.433 0.403 0.800 0.600 CA 0.713 5 residues pruned to eliminate duplicates Z: 22 15.874 2.019 0.514 0.561 0.762 0.476 CA 1.402 22 residues pruned to eliminate duplicates Z: 7 4.500 1.725 0.270 0.360 0.833 0.333 CB 1.170 7 residues pruned to eliminate duplicates Z: 8 5.244 1.453 0.656 0.393 1.000 0.857 CB 0.922 Z: 8 12.414 1.644 0.968 0.752 1.000 0.857 CA 1.158 8 residues pruned to eliminate duplicates Z: 12 14.872 1.728 0.333 0.828 1.000 0.727 CB 1.466 12 residues pruned to eliminate duplicates Z: 9 10.489 2.045 0.329 0.491 0.875 0.375 CB 1.574 9 residues pruned to eliminate duplicates Z: 20 16.495 1.612 0.664 0.774 0.895 0.526 CA 1.238 17 residues pruned to eliminate duplicates Z: 8 16.345 1.969 1.065 0.897 1.000 0.286 CB 1.087 8 residues pruned to eliminate duplicates Z: 7 2.923 1.383 1.061 0.693 0.833 0.500 CB 0.421 Z: 14 23.949 1.976 0.736 0.911 0.923 0.615 CA 1.487 14 residues pruned to eliminate duplicates Z: 7 5.716 1.699 0.196 0.849 1.000 0.833 CB 0.851 8 residues pruned to eliminate duplicates Z: 14 9.481 1.803 0.320 0.318 0.923 0.538 CB 1.464 14 residues pruned to eliminate duplicates Z: 17 8.429 1.819 0.484 0.467 0.812 0.438 CB 0.994 17 residues pruned to eliminate duplicates Z: 8 5.014 1.582 -0.032 0.607 1.000 0.429 CB 1.118 Z: 25 23.409 1.926 0.524 0.653 0.958 0.708 CB 1.473 27 residues pruned to eliminate duplicates Z: 11 8.756 1.503 0.627 0.627 1.000 0.600 CA 1.004 11 residues pruned to eliminate duplicates Z: 7 2.417 1.555 0.747 0.757 0.667 0.333 CB 0.434 7 residues pruned to eliminate duplicates Z: 12 9.190 1.758 0.759 0.714 0.818 0.545 CB 0.902 12 residues pruned to eliminate duplicates Z: 14 10.964 1.466 0.600 0.891 1.000 0.615 CB 0.932 14 residues pruned to eliminate duplicates Z: 10 6.590 1.764 0.047 0.741 0.778 0.778 CA 1.232 10 residues pruned to eliminate duplicates Z: 13 7.423 1.810 0.501 0.181 0.917 0.500 CB 1.263 13 residues pruned to eliminate duplicates Z: 6 3.218 1.510 0.082 0.424 0.800 0.600 N 1.192 Z: 14 11.483 1.982 0.767 0.514 0.769 0.538 CB 1.166 14 residues pruned to eliminate duplicates Z: 13 12.392 2.009 0.305 0.881 1.000 0.667 CA 0.988 20 residues pruned to eliminate duplicates Z: 25 54.398 2.166 1.275 0.921 1.000 0.500 CB 1.586 25 residues pruned to eliminate duplicates Z: 9 4.142 1.312 0.264 0.653 0.875 0.750 CA 0.875 9 residues pruned to eliminate duplicates Z: 6 4.508 1.445 1.035 0.655 0.600 0.400 C 0.990 6 residues pruned to eliminate duplicates Z: 19 15.632 1.816 0.561 0.858 1.000 0.556 CB 0.957 19 residues pruned to eliminate duplicates Z: 8 8.958 1.575 0.776 0.752 0.857 0.429 N 1.128 8 residues pruned to eliminate duplicates Z: 17 20.837 1.957 0.858 0.895 1.000 0.750 CB 1.027 17 residues pruned to eliminate duplicates Z: 10 7.007 1.545 0.470 0.600 0.778 0.667 CB 1.201 10 residues pruned to eliminate duplicates Z: 6 4.173 1.424 0.491 0.690 0.800 0.800 CB 0.923 Z: 10 5.991 1.713 0.028 0.621 1.000 0.889 CB 1.011 7 residues pruned to eliminate duplicates Z: 9 11.301 1.740 0.438 0.843 1.000 1.000 CB 1.188 9 residues pruned to eliminate duplicates Z: 6 2.218 1.374 0.005 0.287 1.000 0.600 CB 0.913 5 residues pruned to eliminate duplicates Z: 8 6.376 1.632 0.254 0.867 1.000 0.714 CB 0.861 8 residues pruned to eliminate duplicates Z: 18 35.558 2.050 1.160 0.839 1.000 0.765 CA 1.454 18 residues pruned to eliminate duplicates Z: 7 2.588 1.557 0.208 0.400 0.833 0.167 CB 0.749 Z: 15 16.221 1.580 0.650 0.827 0.929 0.571 CB 1.349 15 residues pruned to eliminate duplicates Z: 12 7.410 1.877 0.224 0.450 0.909 0.364 CB 1.126 12 residues pruned to eliminate duplicates Z: 9 3.273 1.415 -0.084 0.520 0.750 0.500 CB 1.167 9 residues pruned to eliminate duplicates Z: 13 15.397 1.960 0.139 0.840 1.000 1.000 CB 1.485 13 residues pruned to eliminate duplicates Z: 15 10.131 1.904 0.359 0.443 0.929 0.571 CB 1.195 14 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 5.763 1.365 0.304 0.741 1.000 0.500 CB 0.922 9 residues pruned to eliminate duplicates Z: 7 4.851 1.612 0.288 0.608 0.833 0.500 CA 1.033 7 residues pruned to eliminate duplicates Z: 8 7.761 1.679 0.273 0.503 1.000 0.286 N 1.368 13 residues pruned to eliminate duplicates Z: 8 4.010 1.516 0.429 0.748 0.714 0.714 CB 0.784 8 residues pruned to eliminate duplicates Z: 16 6.332 1.570 0.350 0.479 0.933 0.467 CB 0.844 8 residues pruned to eliminate duplicates Z: 6 4.839 1.739 0.039 0.758 1.000 0.600 CB 0.952 6 residues pruned to eliminate duplicates Z: 6 6.825 1.810 0.218 0.818 1.000 0.400 CB 1.051 6 residues pruned to eliminate duplicates Z: 10 3.043 1.441 0.073 0.403 0.778 0.333 CB 0.934 10 residues pruned to eliminate duplicates Z: 14 5.584 1.478 0.184 0.376 0.923 0.462 CB 1.095 9 residues pruned to eliminate duplicates Z: 8 6.305 1.536 0.165 0.815 1.000 0.714 CB 1.013 8 residues pruned to eliminate duplicates Z: 7 6.060 1.680 -0.032 0.883 1.000 0.833 CB 1.100 7 residues pruned to eliminate duplicates Z: 9 7.531 1.848 0.263 0.619 1.000 0.875 CB 1.019 10 residues pruned to eliminate duplicates Z: 9 6.335 1.497 0.330 0.468 1.000 0.625 CA 1.163 9 residues pruned to eliminate duplicates Z: 10 6.395 1.832 0.189 0.670 1.000 0.667 CB 0.837 10 residues pruned to eliminate duplicates Z: 9 5.588 1.494 0.664 0.571 0.875 0.625 CB 0.848 Z: 19 17.110 1.654 0.575 0.856 0.944 0.778 CB 1.209 24 residues pruned to eliminate duplicates Z: 19 18.042 1.664 0.646 0.856 0.944 0.833 CA 1.212 19 residues pruned to eliminate duplicates Z: 14 15.284 1.779 0.363 0.873 0.923 0.923 N 1.379 14 residues pruned to eliminate duplicates Z: 13 12.164 1.869 0.422 0.773 0.917 0.750 CB 1.132 13 residues pruned to eliminate duplicates Z: 14 14.259 1.844 0.382 0.767 1.000 0.769 CA 1.224 14 residues pruned to eliminate duplicates Z: 19 9.939 1.662 0.353 0.531 1.000 0.667 CB 1.010 19 residues pruned to eliminate duplicates Z: 14 15.729 1.870 0.473 0.800 0.923 0.769 CB 1.320 14 residues pruned to eliminate duplicates Z: 14 15.809 1.802 0.580 0.840 0.923 0.538 CB 1.245 14 residues pruned to eliminate duplicates Z: 15 9.881 1.661 0.398 0.689 0.857 0.429 CB 1.116 15 residues pruned to eliminate duplicates Z: 14 12.761 1.805 0.528 0.727 0.923 0.692 CA 1.133 14 residues pruned to eliminate duplicates Z: 14 14.496 1.817 0.481 0.706 1.000 0.615 CB 1.239 14 residues pruned to eliminate duplicates Z: 14 13.020 1.762 0.522 0.709 0.923 0.769 CB 1.206 14 residues pruned to eliminate duplicates Z: 12 19.312 1.921 0.771 0.920 1.000 0.727 CB 1.205 12 residues pruned to eliminate duplicates Z: 13 10.937 1.990 0.119 0.526 0.917 0.750 CB 1.508 13 residues pruned to eliminate duplicates Z: 11 13.643 2.069 0.301 0.582 1.000 0.700 CA 1.482 11 residues pruned to eliminate duplicates Z: 26 22.733 1.910 0.499 0.670 0.920 0.760 CA 1.476 26 residues pruned to eliminate duplicates Z: 17 12.043 1.904 0.320 0.468 0.812 0.688 CA 1.522 16 residues pruned to eliminate duplicates Z: 6 7.707 1.607 0.609 0.459 1.000 0.800 CA 1.390 Z: 6 4.028 1.714 0.224 0.321 0.800 0.400 CA 1.308 6 residues pruned to eliminate duplicates Z: 11 11.577 2.104 0.283 0.440 0.900 0.700 CA 1.604 17 residues pruned to eliminate duplicates Z: 25 23.961 1.868 0.601 0.714 0.917 0.833 CB 1.469 25 residues pruned to eliminate duplicates Z: 14 19.795 1.904 0.537 0.883 0.923 0.846 CA 1.469 14 residues pruned to eliminate duplicates Z: 23 23.342 1.983 0.481 0.706 0.955 0.773 CA 1.472 24 residues pruned to eliminate duplicates Z: 14 26.665 1.908 0.777 0.919 1.000 0.615 CA 1.537 14 residues pruned to eliminate duplicates Z: 22 30.084 1.995 0.721 0.760 1.000 0.571 CA 1.518 22 residues pruned to eliminate duplicates Z: 24 24.229 1.955 0.638 0.636 0.913 0.609 CA 1.521 24 residues pruned to eliminate duplicates Z: 24 23.552 1.941 0.627 0.619 0.957 0.609 CB 1.453 24 residues pruned to eliminate duplicates Z: 23 25.832 2.008 0.618 0.681 0.955 0.773 CA 1.504 23 residues pruned to eliminate duplicates Z: 27 23.902 1.901 0.682 0.598 0.923 0.731 CA 1.447 27 residues pruned to eliminate duplicates Z: 23 25.702 1.993 0.675 0.691 0.909 0.727 CA 1.516 23 residues pruned to eliminate duplicates Z: 23 23.150 1.938 0.632 0.588 1.000 0.500 CB 1.434 23 residues pruned to eliminate duplicates Z: 6 17.090 2.019 1.000 0.688 1.000 0.600 N 1.594 6 residues pruned to eliminate duplicates Z: 23 26.404 1.954 0.754 0.746 0.955 0.727 CB 1.380 23 residues pruned to eliminate duplicates Z: 11 22.849 1.846 1.016 0.885 1.000 0.500 N 1.401 11 residues pruned to eliminate duplicates Z: 14 23.108 2.084 0.819 0.770 0.923 0.385 CB 1.441 19 residues pruned to eliminate duplicates Z: 13 22.222 2.135 0.754 0.836 0.833 0.667 CB 1.539 13 residues pruned to eliminate duplicates Z: 19 19.804 2.098 0.572 0.661 0.833 0.444 CA 1.463 16 residues pruned to eliminate duplicates Z: 11 20.649 2.062 0.744 0.882 0.900 0.600 CA 1.460 11 residues pruned to eliminate duplicates Z: 20 19.947 2.023 0.514 0.634 0.895 0.579 CB 1.473 18 residues pruned to eliminate duplicates Z: 12 22.061 2.052 0.576 0.923 1.000 0.727 CA 1.446 12 residues pruned to eliminate duplicates Z: 17 26.082 2.148 0.744 0.704 1.000 0.625 CA 1.446 18 residues pruned to eliminate duplicates Z: 12 18.806 2.006 0.858 0.860 0.909 0.455 CA 1.230 12 residues pruned to eliminate duplicates Z: 22 18.206 1.941 0.535 0.581 0.857 0.524 CA 1.440 22 residues pruned to eliminate duplicates Z: 20 23.988 2.083 0.600 0.657 0.947 0.526 CA 1.506 19 residues pruned to eliminate duplicates Z: 13 22.759 1.970 0.800 0.846 1.000 0.500 CA 1.377 13 residues pruned to eliminate duplicates Z: 19 22.227 2.105 0.562 0.667 0.889 0.500 CA 1.536 19 residues pruned to eliminate duplicates Z: 21 22.829 2.030 0.632 0.611 0.900 0.550 CA 1.542 21 residues pruned to eliminate duplicates Z: 11 17.357 2.095 0.847 0.623 0.800 0.300 CB 1.579 11 residues pruned to eliminate duplicates Z: 19 23.332 2.083 0.622 0.640 0.944 0.389 CB 1.512 19 residues pruned to eliminate duplicates Z: 27 19.344 1.910 0.708 0.541 0.846 0.462 CB 1.321 27 residues pruned to eliminate duplicates Z: 27 18.042 1.902 0.555 0.542 0.846 0.385 CB 1.356 27 residues pruned to eliminate duplicates Z: 28 17.994 1.924 0.600 0.520 0.778 0.481 CB 1.419 28 residues pruned to eliminate duplicates Z: 6 4.806 1.758 0.522 0.570 0.800 0.600 CB 0.939 Z: 7 3.385 1.338 1.221 0.243 0.667 0.500 CB 0.939 7 residues pruned to eliminate duplicates Z: 9 9.087 1.747 0.275 0.580 1.000 0.625 CA 1.335 9 residues pruned to eliminate duplicates Z: 26 9.132 1.696 0.313 0.297 0.800 0.480 CB 1.286 25 residues pruned to eliminate duplicates Z: 14 20.174 1.977 0.542 0.819 1.000 0.846 CB 1.392 13 residues pruned to eliminate duplicates Z: 15 14.994 1.866 0.426 0.840 0.857 0.714 CB 1.312 15 residues pruned to eliminate duplicates Z: 14 18.913 1.992 0.666 0.725 0.923 0.769 CB 1.398 14 residues pruned to eliminate duplicates Z: 14 16.658 1.998 0.465 0.723 0.923 0.846 CB 1.397 14 residues pruned to eliminate duplicates Z: 13 19.378 2.046 0.631 0.760 0.917 0.750 CB 1.452 13 residues pruned to eliminate duplicates Z: 17 16.056 1.853 0.771 0.653 0.812 0.375 CB 1.306 17 residues pruned to eliminate duplicates Z: 14 18.173 1.968 0.971 0.717 0.846 0.692 CB 1.261 14 residues pruned to eliminate duplicates Z: 14 22.630 1.917 0.664 0.886 1.000 0.692 CB 1.419 15 residues pruned to eliminate duplicates Z: 14 15.452 1.825 0.749 0.903 0.846 0.385 CB 1.131 14 residues pruned to eliminate duplicates Z: 13 12.923 1.934 0.691 0.756 0.833 0.500 CB 1.090 13 residues pruned to eliminate duplicates Z: 11 14.303 1.933 0.873 0.727 0.900 0.400 CB 1.131 11 residues pruned to eliminate duplicates Z: 18 16.452 1.804 0.750 0.670 0.882 0.471 CB 1.224 18 residues pruned to eliminate duplicates Z: 10 12.194 1.685 0.842 0.833 1.000 0.667 CA 0.983 10 residues pruned to eliminate duplicates Z: 10 10.677 1.666 0.897 0.623 0.889 0.778 CB 1.128 10 residues pruned to eliminate duplicates Z: 8 10.849 1.827 0.667 0.844 0.857 0.857 CB 1.169 8 residues pruned to eliminate duplicates Z: 31 23.413 1.889 0.486 0.639 0.933 0.567 CA 1.433 31 residues pruned to eliminate duplicates Z: 9 11.361 1.730 0.557 0.906 1.000 0.750 CB 1.061 9 residues pruned to eliminate duplicates Z: 9 8.012 1.639 0.373 0.734 0.875 0.750 CB 1.167 9 residues pruned to eliminate duplicates Z: 10 11.566 1.776 0.587 0.792 1.000 0.667 CA 1.059 10 residues pruned to eliminate duplicates Z: 6 4.063 1.574 0.782 0.479 0.800 0.800 CB 0.828 Z: 11 8.790 1.548 1.183 0.718 0.800 0.500 CB 0.844 17 residues pruned to eliminate duplicates Z: 10 11.804 1.622 1.001 0.839 1.000 0.667 CB 0.905 10 residues pruned to eliminate duplicates Z: 8 5.190 1.707 0.383 0.256 0.857 0.429 N 1.282 7 residues pruned to eliminate duplicates Z: 17 25.705 1.987 0.646 0.807 1.000 0.750 CA 1.502 17 residues pruned to eliminate duplicates Z: 18 27.336 1.957 0.747 0.799 1.000 0.706 CA 1.494 18 residues pruned to eliminate duplicates Z: 15 22.312 2.111 0.620 0.676 0.929 0.786 CA 1.597 15 residues pruned to eliminate duplicates Z: 15 21.892 2.085 0.559 0.714 0.929 0.643 CA 1.598 15 residues pruned to eliminate duplicates Z: 17 24.200 2.045 0.660 0.773 0.875 0.750 CA 1.600 17 residues pruned to eliminate duplicates Z: 16 27.059 2.007 0.664 0.885 1.000 0.933 CA 1.511 16 residues pruned to eliminate duplicates Z: 15 19.157 2.064 0.448 0.708 0.929 0.786 CA 1.528 15 residues pruned to eliminate duplicates Z: 18 21.173 1.985 0.608 0.629 1.000 0.588 CA 1.424 16 residues pruned to eliminate duplicates Z: 15 28.581 2.079 0.667 0.927 1.000 0.857 CA 1.544 15 residues pruned to eliminate duplicates Z: 18 23.553 1.976 0.793 0.683 1.000 0.765 CB 1.362 17 residues pruned to eliminate duplicates Z: 14 28.884 2.115 0.819 0.926 0.923 0.769 CA 1.581 14 residues pruned to eliminate duplicates Z: 15 28.544 2.174 0.699 0.796 1.000 0.929 CA 1.594 15 residues pruned to eliminate duplicates Z: 17 22.913 2.024 0.586 0.711 0.938 0.625 CA 1.571 17 residues pruned to eliminate duplicates Z: 19 28.681 1.929 0.924 0.762 1.000 0.778 CA 1.443 19 residues pruned to eliminate duplicates Z: 7 6.231 1.512 0.755 0.469 1.000 0.833 O 0.989 Z: 6 2.662 1.325 0.290 0.398 0.800 0.600 O 0.971 6 residues pruned to eliminate duplicates Z: 13 10.363 1.867 0.291 0.462 0.917 0.583 CB 1.407 20 residues pruned to eliminate duplicates Z: 13 10.510 1.910 0.418 0.417 0.833 0.333 CB 1.466 13 residues pruned to eliminate duplicates Z: 13 12.669 1.875 0.465 0.481 0.917 0.417 CB 1.480 13 residues pruned to eliminate duplicates Z: 6 3.545 1.498 0.902 0.375 0.800 0.600 CA 0.795 6 residues pruned to eliminate duplicates Z: 27 10.634 1.673 0.341 0.393 0.846 0.423 CB 1.231 27 residues pruned to eliminate duplicates Z: 41 17.573 1.850 0.442 0.477 0.900 0.475 CB 1.185 50 residues pruned to eliminate duplicates Z: 7 3.269 1.781 -0.192 0.383 0.833 0.167 CB 1.260 7 residues pruned to eliminate duplicates Z: 12 6.880 1.769 0.493 0.365 0.636 0.364 O 1.428 12 residues pruned to eliminate duplicates Z: 53 24.344 1.887 0.605 0.479 0.865 0.462 CB 1.316 55 residues pruned to eliminate duplicates Z: 15 16.874 1.738 0.425 0.813 0.929 0.571 CA 1.493 15 residues pruned to eliminate duplicates Z: 17 17.055 1.738 0.409 0.811 0.938 0.812 CA 1.417 17 residues pruned to eliminate duplicates Z: 18 14.831 1.706 0.355 0.750 0.941 0.765 CA 1.323 18 residues pruned to eliminate duplicates Z: 14 17.111 1.843 0.387 0.851 1.000 0.769 CA 1.374 14 residues pruned to eliminate duplicates Z: 14 14.329 1.811 0.406 0.841 0.923 0.615 CA 1.261 14 residues pruned to eliminate duplicates Z: 16 14.592 1.797 0.391 0.742 0.867 0.600 CA 1.401 16 residues pruned to eliminate duplicates Z: 16 13.681 1.798 0.244 0.793 0.867 0.733 CA 1.409 16 residues pruned to eliminate duplicates Z: 15 17.062 1.806 0.428 0.864 0.929 0.857 CA 1.396 15 residues pruned to eliminate duplicates Z: 15 17.146 1.822 0.437 0.782 1.000 0.714 CA 1.365 15 residues pruned to eliminate duplicates Z: 16 18.812 1.801 0.537 0.846 0.933 0.600 CA 1.397 16 residues pruned to eliminate duplicates Z: 15 18.919 1.811 0.512 0.868 1.000 0.714 N 1.350 16 residues pruned to eliminate duplicates Z: 21 18.992 1.654 0.660 0.838 0.950 0.800 CA 1.217 19 residues pruned to eliminate duplicates Z: 16 19.870 1.746 0.644 0.856 0.933 0.733 N 1.412 16 residues pruned to eliminate duplicates Z: 15 19.448 1.795 0.545 0.891 1.000 0.857 CA 1.347 15 residues pruned to eliminate duplicates Z: 18 14.310 1.718 0.563 0.741 0.882 0.471 CA 1.180 18 residues pruned to eliminate duplicates Z: 15 17.595 2.054 0.802 0.604 0.857 0.571 CB 1.342 15 residues pruned to eliminate duplicates Z: 25 17.120 1.904 0.583 0.589 0.875 0.625 CB 1.217 25 residues pruned to eliminate duplicates Z: 28 17.600 1.949 0.581 0.530 0.889 0.667 CB 1.201 28 residues pruned to eliminate duplicates Z: 29 21.815 1.950 0.651 0.538 0.929 0.500 CB 1.329 29 residues pruned to eliminate duplicates Z: 13 21.298 2.057 0.754 0.800 0.917 0.667 CB 1.430 13 residues pruned to eliminate duplicates Z: 30 21.985 1.923 0.568 0.549 0.966 0.655 CB 1.336 30 residues pruned to eliminate duplicates Z: 25 19.671 1.939 0.551 0.585 1.000 0.667 CB 1.230 25 residues pruned to eliminate duplicates Z: 21 24.387 2.056 0.728 0.660 0.900 0.700 CB 1.470 21 residues pruned to eliminate duplicates Z: 27 23.911 1.999 0.667 0.568 0.923 0.615 CB 1.427 27 residues pruned to eliminate duplicates Z: 21 17.119 1.935 0.604 0.537 0.900 0.650 CB 1.321 21 residues pruned to eliminate duplicates Z: 28 24.778 1.981 0.646 0.573 0.963 0.667 CB 1.415 28 residues pruned to eliminate duplicates Z: 22 24.153 2.062 0.728 0.629 0.905 0.571 CB 1.448 22 residues pruned to eliminate duplicates Z: 20 17.073 1.972 0.540 0.518 0.947 0.579 CB 1.338 21 residues pruned to eliminate duplicates Z: 14 19.796 1.989 0.596 0.794 0.923 0.385 CB 1.448 14 residues pruned to eliminate duplicates Z: 16 17.331 2.026 0.677 0.587 0.867 0.533 CB 1.397 16 residues pruned to eliminate duplicates Z: 26 19.712 1.945 0.517 0.520 0.960 0.560 CB 1.365 26 residues pruned to eliminate duplicates Z: 28 19.500 1.981 0.626 0.533 0.852 0.444 CB 1.324 28 residues pruned to eliminate duplicates Z: 27 22.918 2.005 0.620 0.558 0.923 0.615 CB 1.417 27 residues pruned to eliminate duplicates Z: 20 20.389 1.977 0.639 0.564 1.000 0.526 CB 1.357 20 residues pruned to eliminate duplicates Z: 7 5.296 1.586 0.537 0.410 1.000 0.500 CB 0.975 7 residues pruned to eliminate duplicates Z: 7 3.685 1.775 0.089 0.384 0.833 0.333 CB 1.056 7 residues pruned to eliminate duplicates Z: 14 6.229 1.879 0.231 0.321 0.769 0.462 CB 1.183 14 residues pruned to eliminate duplicates Z: 14 9.347 1.870 0.721 0.224 0.846 0.385 CB 1.314 14 residues pruned to eliminate duplicates Z: 50 20.591 1.852 0.488 0.487 0.816 0.551 CB 1.325 50 residues pruned to eliminate duplicates Z: 10 9.335 1.589 0.270 0.652 1.000 0.556 CB 1.339 10 residues pruned to eliminate duplicates Z: 17 11.693 1.844 0.259 0.578 0.875 0.688 CB 1.334 17 residues pruned to eliminate duplicates Z: 23 13.550 1.780 0.261 0.517 0.955 0.727 CB 1.326 16 residues pruned to eliminate duplicates Z: 9 6.339 1.650 -0.001 0.844 1.000 0.875 CA 1.011 9 residues pruned to eliminate duplicates Z: 16 8.523 1.836 -0.030 0.524 0.933 0.667 CB 1.293 16 residues pruned to eliminate duplicates Z: 19 12.130 1.748 0.250 0.539 0.944 0.667 CA 1.334 19 residues pruned to eliminate duplicates Z: 25 11.177 1.712 0.310 0.400 0.875 0.458 CB 1.291 25 residues pruned to eliminate duplicates Z: 28 11.874 1.705 0.341 0.424 0.815 0.444 CB 1.328 23 residues pruned to eliminate duplicates Z: 8 4.968 1.604 0.346 0.637 0.857 0.571 CB 0.892 8 residues pruned to eliminate duplicates Z: 9 7.968 1.609 0.847 0.279 0.875 0.500 O 1.391 14 residues pruned to eliminate duplicates Z: 7 4.176 1.478 0.595 0.358 0.833 0.667 CB 1.011 7 residues pruned to eliminate duplicates Z: 9 4.438 1.688 0.527 0.152 0.750 0.250 N 1.245 6 residues pruned to eliminate duplicates Z: 6 4.153 1.451 0.653 0.380 1.000 0.200 CA 0.880 6 residues pruned to eliminate duplicates Z: 10 9.588 1.805 0.412 0.508 0.889 0.222 CA 1.400 12 residues pruned to eliminate duplicates Z: 15 17.787 1.780 0.515 0.746 1.000 0.643 CB 1.415 15 residues pruned to eliminate duplicates Z: 32 16.988 1.741 0.592 0.484 0.871 0.484 CB 1.284 41 residues pruned to eliminate duplicates Z: 14 19.644 1.693 0.582 0.846 1.000 0.615 CA 1.510 14 residues pruned to eliminate duplicates Z: 13 13.896 1.741 0.744 0.512 0.917 0.500 CA 1.425 13 residues pruned to eliminate duplicates Z: 19 14.004 1.750 0.458 0.587 0.833 0.500 CB 1.428 19 residues pruned to eliminate duplicates Z: 18 11.943 1.706 0.499 0.606 0.882 0.471 CB 1.161 18 residues pruned to eliminate duplicates Z: 18 18.034 1.722 0.662 0.646 0.941 0.588 CB 1.418 17 residues pruned to eliminate duplicates Z: 15 21.278 1.651 0.683 0.867 1.000 0.714 CA 1.497 15 residues pruned to eliminate duplicates Z: 12 14.285 1.698 0.605 0.808 0.909 0.727 CB 1.328 12 residues pruned to eliminate duplicates Z: 19 15.167 1.672 0.678 0.607 0.833 0.611 CB 1.381 19 residues pruned to eliminate duplicates Z: 19 16.939 1.728 0.733 0.594 0.889 0.556 CB 1.371 19 residues pruned to eliminate duplicates Z: 19 16.957 1.723 0.662 0.579 0.889 0.444 CB 1.455 19 residues pruned to eliminate duplicates Z: 19 16.461 1.717 0.834 0.605 0.889 0.389 CB 1.254 19 residues pruned to eliminate duplicates Z: 19 18.029 1.660 0.798 0.601 0.944 0.500 CB 1.369 18 residues pruned to eliminate duplicates Z: 9 4.102 1.528 0.088 0.360 0.875 0.500 CA 1.159 9 residues pruned to eliminate duplicates Z: 16 10.794 1.716 0.487 0.393 0.933 0.467 CB 1.311 16 residues pruned to eliminate duplicates Z: 8 7.178 1.428 0.331 0.732 1.000 0.714 CA 1.159 8 residues pruned to eliminate duplicates Z: 18 9.080 1.667 0.415 0.375 0.824 0.588 CB 1.295 15 residues pruned to eliminate duplicates Z: 6 7.620 1.774 0.570 0.531 1.000 0.600 CA 1.187 6 residues pruned to eliminate duplicates Z: 10 7.042 1.691 0.217 0.395 1.000 0.556 CB 1.274 12 residues pruned to eliminate duplicates Z: 6 3.799 1.862 -0.209 0.492 1.000 0.400 CB 1.163 6 residues pruned to eliminate duplicates Z: 11 5.571 1.948 0.060 0.454 0.900 0.400 CB 0.994 11 residues pruned to eliminate duplicates Z: 14 4.175 1.915 -0.026 0.388 0.769 0.308 CB 0.909 14 residues pruned to eliminate duplicates Z: 13 5.569 1.835 0.139 0.500 0.833 0.417 CB 0.923 13 residues pruned to eliminate duplicates Z: 10 14.514 1.726 0.752 0.874 0.889 0.556 CA 1.309 10 residues pruned to eliminate duplicates Z: 10 17.887 1.735 0.922 0.887 1.000 0.778 CA 1.289 10 residues pruned to eliminate duplicates Z: 11 18.830 1.692 0.926 0.808 1.000 0.600 CB 1.396 11 residues pruned to eliminate duplicates Z: 10 14.802 1.709 0.725 0.901 0.889 0.667 CA 1.344 10 residues pruned to eliminate duplicates Z: 12 14.759 1.607 1.042 0.762 0.909 0.636 CB 1.182 12 residues pruned to eliminate duplicates Z: 11 18.403 1.735 1.061 0.839 0.900 0.800 CA 1.350 11 residues pruned to eliminate duplicates Z: 11 18.467 1.686 0.879 0.793 1.000 0.300 CA 1.425 11 residues pruned to eliminate duplicates Z: 11 18.018 1.671 0.896 0.818 1.000 0.600 CA 1.364 11 residues pruned to eliminate duplicates Z: 10 11.601 1.692 0.489 0.918 1.000 0.889 CA 1.082 7 residues pruned to eliminate duplicates Z: 19 15.808 1.624 0.456 0.905 1.000 0.778 CA 1.122 19 residues pruned to eliminate duplicates Z: 17 20.678 1.786 0.706 0.838 0.938 0.750 CA 1.353 17 residues pruned to eliminate duplicates Z: 16 17.635 1.740 0.625 0.801 0.933 0.733 CA 1.327 16 residues pruned to eliminate duplicates Z: 14 23.019 1.827 0.751 0.905 1.000 1.000 CB 1.421 14 residues pruned to eliminate duplicates Z: 14 24.035 1.840 0.810 0.904 1.000 0.923 CA 1.425 14 residues pruned to eliminate duplicates Z: 19 14.665 1.720 0.652 0.618 0.889 0.611 CA 1.225 19 residues pruned to eliminate duplicates Z: 14 21.499 1.871 0.638 0.849 1.000 0.923 CA 1.442 14 residues pruned to eliminate duplicates Z: 15 22.045 1.812 0.751 0.836 0.929 0.643 CA 1.497 15 residues pruned to eliminate duplicates Z: 15 19.879 1.779 0.778 0.817 0.929 0.857 CA 1.373 15 residues pruned to eliminate duplicates Z: 13 17.779 1.866 0.750 0.799 0.917 0.750 CA 1.320 13 residues pruned to eliminate duplicates Z: 14 19.744 1.823 0.647 0.860 1.000 0.769 CA 1.341 14 residues pruned to eliminate duplicates Z: 16 15.183 1.719 0.675 0.719 0.933 0.533 CA 1.197 16 residues pruned to eliminate duplicates Z: 15 12.579 1.779 0.475 0.766 0.857 0.643 CA 1.180 15 residues pruned to eliminate duplicates Z: 40 36.533 1.978 0.768 0.782 0.923 0.769 CA 1.414 40 residues pruned to eliminate duplicates Z: 27 36.083 2.101 0.611 0.855 0.962 0.923 CB 1.605 27 residues pruned to eliminate duplicates Z: 23 30.778 2.143 0.618 0.773 0.955 0.773 CB 1.556 23 residues pruned to eliminate duplicates Z: 24 34.510 2.176 0.474 0.898 1.000 0.913 CB 1.604 24 residues pruned to eliminate duplicates Z: 24 40.343 2.190 0.859 0.828 0.957 0.826 CB 1.627 24 residues pruned to eliminate duplicates Z: 27 34.910 2.107 0.688 0.825 0.923 0.808 CB 1.574 27 residues pruned to eliminate duplicates Z: 25 39.882 2.135 0.884 0.836 0.958 0.833 CB 1.580 25 residues pruned to eliminate duplicates Z: 24 50.528 2.230 0.944 0.941 1.000 0.696 CB 1.687 24 residues pruned to eliminate duplicates Z: 26 46.914 2.175 1.060 0.863 0.960 0.760 CB 1.600 26 residues pruned to eliminate duplicates Z: 26 45.355 2.168 0.969 0.860 0.960 0.640 CA 1.628 26 residues pruned to eliminate duplicates Z: 37 45.803 2.081 1.018 0.807 0.917 0.750 CA 1.517 37 residues pruned to eliminate duplicates Z: 24 47.129 2.184 1.210 0.841 0.957 0.739 CB 1.588 24 residues pruned to eliminate duplicates Z: 26 47.288 2.176 1.029 0.866 0.960 0.840 CA 1.633 26 residues pruned to eliminate duplicates Z: 26 49.163 2.166 1.029 0.879 1.000 0.760 CB 1.623 26 residues pruned to eliminate duplicates Z: 24 52.250 2.218 1.197 0.868 1.000 0.609 CB 1.635 24 residues pruned to eliminate duplicates Z: 27 45.818 2.111 1.107 0.876 0.962 0.769 CB 1.526 27 residues pruned to eliminate duplicates Z: 25 43.932 2.116 0.994 0.906 0.958 0.792 CA 1.577 25 residues pruned to eliminate duplicates Z: 26 49.752 2.163 1.125 0.862 1.000 0.680 CB 1.590 26 residues pruned to eliminate duplicates Z: 31 38.646 2.039 1.154 0.739 0.867 0.533 CA 1.496 31 residues pruned to eliminate duplicates Z: 26 47.784 2.152 1.308 0.860 0.960 0.520 CB 1.473 26 residues pruned to eliminate duplicates Z: 36 35.191 1.946 0.929 0.695 0.886 0.543 CB 1.497 36 residues pruned to eliminate duplicates Z: 26 43.867 2.122 1.213 0.845 0.960 0.440 CB 1.446 26 residues pruned to eliminate duplicates Z: 20 23.587 1.992 1.010 0.664 0.789 0.421 N 1.472 20 residues pruned to eliminate duplicates Z: 26 49.263 2.159 1.259 0.867 0.960 0.440 CB 1.539 26 residues pruned to eliminate duplicates Z: 26 52.436 2.159 1.240 0.903 1.000 0.440 CB 1.546 26 residues pruned to eliminate duplicates Z: 28 51.466 2.058 1.208 0.911 1.000 0.556 CB 1.545 28 residues pruned to eliminate duplicates Z: 7 5.140 1.723 0.041 0.820 1.000 0.833 CB 0.886 7 residues pruned to eliminate duplicates Z: 7 4.208 1.668 0.400 0.676 0.833 0.833 CB 0.751 7 residues pruned to eliminate duplicates Z: 8 5.002 1.607 0.501 0.787 0.857 0.571 CB 0.710 8 residues pruned to eliminate duplicates Z: 7 6.739 1.685 0.503 0.796 1.000 0.500 CB 0.839 7 residues pruned to eliminate duplicates Z: 17 5.544 1.556 0.227 0.556 0.750 0.375 CB 0.917 22 residues pruned to eliminate duplicates Z: 18 15.644 1.677 0.770 0.857 0.882 0.529 CB 1.067 18 residues pruned to eliminate duplicates Z: 15 15.047 1.770 0.715 0.895 0.929 0.571 CB 1.022 15 residues pruned to eliminate duplicates Z: 21 14.235 1.688 0.497 0.749 0.950 0.450 CB 1.061 21 residues pruned to eliminate duplicates Z: 21 11.963 1.694 0.515 0.684 0.850 0.600 CB 1.036 21 residues pruned to eliminate duplicates Z: 18 8.588 1.665 0.525 0.418 0.765 0.471 CB 1.168 18 residues pruned to eliminate duplicates Z: 21 10.608 1.735 0.412 0.414 0.850 0.450 CB 1.245 19 residues pruned to eliminate duplicates Z: 18 14.097 1.682 0.489 0.930 1.000 0.882 CA 0.955 18 residues pruned to eliminate duplicates Z: 24 10.872 1.725 0.340 0.448 0.870 0.478 CB 1.189 26 residues pruned to eliminate duplicates Z: 12 8.366 1.693 0.901 0.765 0.545 0.455 CB 1.136 12 residues pruned to eliminate duplicates Z: 17 9.841 1.761 0.633 0.383 0.688 0.312 CB 1.409 17 residues pruned to eliminate duplicates Z: 15 10.316 1.862 0.503 0.382 0.857 0.429 CB 1.303 15 residues pruned to eliminate duplicates Z: 17 8.018 1.769 0.427 0.499 0.812 0.500 CB 0.978 17 residues pruned to eliminate duplicates Z: 21 9.338 1.749 0.366 0.391 0.850 0.450 CB 1.153 19 residues pruned to eliminate duplicates Z: 6 4.148 1.775 0.192 0.305 0.800 0.400 N 1.362 6 residues pruned to eliminate duplicates Z: 6 3.056 1.563 0.779 0.344 0.800 0.200 O 0.728 6 residues pruned to eliminate duplicates Z: 14 7.649 1.814 0.576 0.460 0.692 0.462 CB 1.117 14 residues pruned to eliminate duplicates Z: 18 8.947 1.660 0.248 0.501 0.824 0.588 CB 1.271 18 residues pruned to eliminate duplicates Z: 13 20.224 2.002 0.983 0.771 0.917 0.667 CB 1.263 13 residues pruned to eliminate duplicates Z: 23 23.912 2.028 0.797 0.719 0.909 0.682 CB 1.263 23 residues pruned to eliminate duplicates Z: 15 22.525 2.027 0.862 0.919 0.929 0.571 CB 1.211 15 residues pruned to eliminate duplicates Z: 20 24.122 2.057 0.840 0.769 0.947 0.579 CB 1.217 20 residues pruned to eliminate duplicates Z: 13 28.180 2.076 1.071 0.913 1.000 0.667 CB 1.340 13 residues pruned to eliminate duplicates Z: 16 25.567 1.926 1.181 0.861 1.000 0.467 CB 1.155 16 residues pruned to eliminate duplicates Z: 19 26.651 2.019 1.063 0.822 1.000 0.722 CB 1.141 19 residues pruned to eliminate duplicates Z: 16 24.926 2.010 0.998 0.823 1.000 0.800 CB 1.211 16 residues pruned to eliminate duplicates Z: 40 27.991 1.994 0.651 0.719 0.923 0.615 CB 1.210 40 residues pruned to eliminate duplicates Z: 18 27.920 2.065 1.099 0.756 1.000 0.529 CB 1.244 18 residues pruned to eliminate duplicates Z: 17 23.606 1.951 1.229 0.868 0.938 0.500 CB 1.058 17 residues pruned to eliminate duplicates Z: 21 25.653 2.023 0.961 0.738 0.900 0.650 CB 1.297 21 residues pruned to eliminate duplicates Z: 19 25.635 2.032 1.057 0.817 0.944 0.500 CB 1.162 19 residues pruned to eliminate duplicates Z: 16 19.453 1.973 0.962 0.654 0.867 0.267 CB 1.297 16 residues pruned to eliminate duplicates Z: 20 22.206 1.912 0.903 0.773 1.000 0.579 CB 1.099 20 residues pruned to eliminate duplicates Z: 7 5.636 1.947 0.908 0.357 0.833 0.500 CB 0.868 7 residues pruned to eliminate duplicates Z: 27 25.286 2.057 0.770 0.728 1.000 0.500 CB 1.109 27 residues pruned to eliminate duplicates Z: 55 30.300 1.950 0.671 0.595 0.889 0.537 CB 1.300 55 residues pruned to eliminate duplicates Z: 27 22.270 2.012 0.657 0.684 0.923 0.500 CB 1.199 39 residues pruned to eliminate duplicates Z: 34 22.372 1.943 0.760 0.536 0.909 0.455 CB 1.210 34 residues pruned to eliminate duplicates Z: 31 23.311 1.976 0.718 0.692 0.967 0.633 CB 1.088 31 residues pruned to eliminate duplicates Z: 10 13.320 2.150 0.571 0.532 1.000 0.556 CB 1.273 10 residues pruned to eliminate duplicates Z: 26 26.096 2.093 0.782 0.706 0.960 0.440 CB 1.209 26 residues pruned to eliminate duplicates Z: 39 33.327 2.024 0.764 0.744 0.974 0.553 CB 1.250 39 residues pruned to eliminate duplicates Z: 9 6.168 1.613 0.797 0.578 0.750 0.375 CB 0.931 9 residues pruned to eliminate duplicates Z: 42 27.764 2.002 0.676 0.719 0.878 0.537 CB 1.207 42 residues pruned to eliminate duplicates Z: 37 31.537 2.039 0.716 0.703 0.972 0.611 CB 1.284 37 residues pruned to eliminate duplicates Z: 42 29.481 1.990 0.706 0.706 0.927 0.488 CB 1.213 42 residues pruned to eliminate duplicates Z: 42 30.796 2.010 0.679 0.689 0.951 0.610 CB 1.260 42 residues pruned to eliminate duplicates Z: 42 27.923 1.994 0.677 0.696 0.902 0.659 CB 1.209 42 residues pruned to eliminate duplicates Z: 37 30.032 2.012 0.704 0.732 0.972 0.583 CB 1.219 37 residues pruned to eliminate duplicates Z: 38 17.005 1.905 0.559 0.580 0.811 0.432 CB 1.075 38 residues pruned to eliminate duplicates Z: 41 29.017 2.017 0.605 0.683 0.950 0.525 CB 1.261 41 residues pruned to eliminate duplicates Z: 17 15.336 1.635 0.575 0.776 0.938 0.625 CA 1.244 17 residues pruned to eliminate duplicates Z: 40 28.182 2.027 0.739 0.708 0.872 0.487 CB 1.216 40 residues pruned to eliminate duplicates Z: 28 18.312 1.966 0.493 0.601 0.889 0.519 CB 1.226 28 residues pruned to eliminate duplicates Z: 49 31.003 1.980 0.654 0.683 0.979 0.562 CB 1.180 49 residues pruned to eliminate duplicates Z: 49 27.940 1.900 0.665 0.653 0.938 0.625 CB 1.179 48 residues pruned to eliminate duplicates Z: 15 18.374 1.862 0.566 0.754 0.929 0.571 CA 1.446 15 residues pruned to eliminate duplicates Z: 30 21.027 1.944 0.428 0.586 0.966 0.448 CB 1.342 30 residues pruned to eliminate duplicates Z: 35 19.857 1.941 0.402 0.577 0.912 0.559 CB 1.274 35 residues pruned to eliminate duplicates Z: 18 10.573 1.708 0.469 0.552 0.824 0.294 CB 1.180 18 residues pruned to eliminate duplicates Z: 50 29.395 1.952 0.660 0.650 0.939 0.490 CB 1.200 50 residues pruned to eliminate duplicates Z: 10 5.481 1.664 0.409 0.308 0.778 0.222 CB 1.240 10 residues pruned to eliminate duplicates Z: 27 12.327 1.709 0.634 0.447 0.808 0.231 CB 1.131 27 residues pruned to eliminate duplicates Z: 24 11.921 1.692 0.497 0.501 0.870 0.522 CB 1.127 24 residues pruned to eliminate duplicates Z: 8 7.446 1.827 0.327 0.443 0.857 0.429 CB 1.436 6 residues pruned to eliminate duplicates Z: 11 6.002 1.325 0.384 0.494 0.900 0.700 CA 1.158 Z: 6 8.542 1.698 0.799 0.617 1.000 0.600 CA 1.120 6 residues pruned to eliminate duplicates Z: 22 15.218 1.923 0.396 0.426 0.857 0.619 CB 1.559 22 residues pruned to eliminate duplicates Z: 24 13.165 1.906 0.262 0.378 0.913 0.391 CB 1.424 24 residues pruned to eliminate duplicates Z: 50 25.789 1.793 0.701 0.490 0.939 0.531 CB 1.300 46 residues pruned to eliminate duplicates Z: 7 4.939 1.521 0.791 0.358 0.833 0.667 CB 1.035 7 residues pruned to eliminate duplicates Z: 26 16.263 1.826 0.612 0.411 0.880 0.440 CB 1.379 26 residues pruned to eliminate duplicates Z: 19 15.314 1.959 0.409 0.429 0.944 0.667 CB 1.490 19 residues pruned to eliminate duplicates Z: 21 17.025 1.925 0.604 0.406 0.900 0.550 CA 1.511 21 residues pruned to eliminate duplicates Z: 42 26.080 1.927 0.594 0.546 0.927 0.634 CA 1.368 44 residues pruned to eliminate duplicates Z: 14 23.963 1.998 0.809 0.872 1.000 0.692 CA 1.340 14 residues pruned to eliminate duplicates Z: 21 18.052 1.907 0.628 0.438 0.950 0.700 CB 1.459 21 residues pruned to eliminate duplicates Z: 28 23.483 1.878 0.679 0.557 0.963 0.667 CA 1.408 28 residues pruned to eliminate duplicates Z: 38 22.616 1.881 0.597 0.529 0.838 0.622 CA 1.436 38 residues pruned to eliminate duplicates Z: 30 24.499 1.872 0.624 0.575 0.931 0.690 CB 1.495 30 residues pruned to eliminate duplicates Z: 31 22.829 1.850 0.597 0.547 0.933 0.567 CA 1.443 31 residues pruned to eliminate duplicates Z: 30 23.888 1.865 0.613 0.562 0.966 0.621 CA 1.438 30 residues pruned to eliminate duplicates Z: 31 26.240 1.868 0.732 0.572 0.933 0.567 CB 1.479 31 residues pruned to eliminate duplicates Z: 34 23.068 1.822 0.621 0.534 0.939 0.697 CB 1.401 34 residues pruned to eliminate duplicates Z: 10 6.240 1.673 0.428 0.480 0.889 0.889 CA 0.999 10 residues pruned to eliminate duplicates Z: 46 26.717 1.898 0.661 0.582 0.889 0.578 CB 1.313 47 residues pruned to eliminate duplicates Z: 18 24.068 1.910 0.829 0.802 0.941 0.824 CB 1.364 19 residues pruned to eliminate duplicates Z: 6 2.016 1.387 0.544 0.213 0.600 0.400 CB 0.983 4 residues pruned to eliminate duplicates Z: 7 6.356 1.657 0.731 0.418 0.833 0.667 CB 1.183 7 residues pruned to eliminate duplicates Z: 17 10.693 1.875 0.450 0.372 0.812 0.500 CB 1.387 15 residues pruned to eliminate duplicates Z: 6 10.319 1.853 0.295 0.863 1.000 0.800 CA 1.411 6 residues pruned to eliminate duplicates Z: 11 13.312 2.039 0.509 0.528 1.000 0.400 CA 1.331 16 residues pruned to eliminate duplicates Z: 8 10.045 1.711 0.630 0.784 0.857 0.286 CA 1.237 8 residues pruned to eliminate duplicates Z: 12 12.450 2.006 0.520 0.512 0.818 0.545 CA 1.488 12 residues pruned to eliminate duplicates Z: 6 3.550 1.696 0.486 0.433 0.600 0.200 CA 1.124 6 residues pruned to eliminate duplicates Z: 17 11.841 1.950 0.292 0.488 0.812 0.500 CA 1.464 17 residues pruned to eliminate duplicates Z: 20 13.725 1.840 0.522 0.398 0.895 0.421 CB 1.399 20 residues pruned to eliminate duplicates Z: 25 10.836 1.788 0.518 0.305 0.750 0.333 CB 1.350 25 residues pruned to eliminate duplicates Z: 19 15.183 1.893 0.466 0.517 0.889 0.556 CB 1.426 19 residues pruned to eliminate duplicates Z: 7 12.925 1.714 1.190 0.700 1.000 0.667 N 1.171 7 residues pruned to eliminate duplicates Z: 21 11.054 1.563 0.896 0.399 0.850 0.300 CB 1.091 21 residues pruned to eliminate duplicates 6 1.411 1.736 0.741 0.379 0.200 0.000 CB 1.186 ? Z: 7 6.360 1.769 0.878 0.520 0.667 0.167 CB 1.149 7 residues pruned to eliminate duplicates Z: 48 22.822 1.995 0.697 0.456 0.809 0.553 CB 1.272 48 residues pruned to eliminate duplicates Z: 37 23.482 2.001 0.668 0.497 0.917 0.556 CB 1.282 37 residues pruned to eliminate duplicates Z: 53 28.317 2.031 0.490 0.533 0.923 0.596 CB 1.362 53 residues pruned to eliminate duplicates Z: 31 21.624 1.965 0.512 0.504 0.933 0.533 CB 1.418 31 residues pruned to eliminate duplicates Z: 20 12.714 1.976 0.647 0.251 0.947 0.526 CB 1.260 20 residues pruned to eliminate duplicates Z: 53 21.443 1.960 0.348 0.490 0.865 0.538 CB 1.313 53 residues pruned to eliminate duplicates Z: 41 25.376 2.097 0.456 0.521 0.900 0.550 CB 1.430 41 residues pruned to eliminate duplicates Z: 32 19.499 1.965 0.402 0.574 0.903 0.645 CB 1.310 32 residues pruned to eliminate duplicates Z: 41 26.559 2.107 0.505 0.544 0.900 0.550 CB 1.410 41 residues pruned to eliminate duplicates Z: 41 26.933 2.084 0.437 0.511 0.975 0.475 CB 1.443 41 residues pruned to eliminate duplicates Z: 55 23.343 1.985 0.467 0.457 0.852 0.463 CB 1.338 56 residues pruned to eliminate duplicates Z: 16 22.453 2.112 0.677 0.764 1.000 0.533 CB 1.295 16 residues pruned to eliminate duplicates Z: 48 27.307 2.044 0.495 0.512 0.936 0.511 CB 1.376 58 residues pruned to eliminate duplicates Z: 14 21.844 2.027 0.736 0.926 1.000 0.769 CA 1.207 14 residues pruned to eliminate duplicates Z: 23 25.092 2.080 0.711 0.602 0.955 0.864 CB 1.429 23 residues pruned to eliminate duplicates Z: 41 24.000 2.108 0.392 0.515 0.925 0.525 CB 1.376 41 residues pruned to eliminate duplicates Z: 63 26.445 1.989 0.520 0.452 0.871 0.500 CB 1.340 63 residues pruned to eliminate duplicates Z: 43 22.372 2.058 0.464 0.465 0.881 0.548 CB 1.348 43 residues pruned to eliminate duplicates Z: 42 25.787 2.092 0.527 0.504 0.878 0.634 CB 1.431 42 residues pruned to eliminate duplicates Z: 26 24.873 2.091 0.690 0.569 0.960 0.760 CB 1.372 26 residues pruned to eliminate duplicates Z: 27 22.075 2.100 0.632 0.529 0.962 0.692 CB 1.277 27 residues pruned to eliminate duplicates Z: 43 27.162 2.089 0.591 0.519 0.881 0.548 CB 1.404 43 residues pruned to eliminate duplicates Z: 43 25.786 2.051 0.452 0.507 0.929 0.571 CB 1.430 43 residues pruned to eliminate duplicates Z: 44 26.849 2.067 0.476 0.527 0.953 0.558 CB 1.370 44 residues pruned to eliminate duplicates Z: 29 22.974 2.038 0.658 0.518 0.929 0.571 CB 1.360 29 residues pruned to eliminate duplicates Z: 50 30.566 2.066 0.571 0.587 0.898 0.551 CB 1.378 50 residues pruned to eliminate duplicates Z: 44 24.208 2.019 0.570 0.517 0.907 0.512 CB 1.262 44 residues pruned to eliminate duplicates Z: 41 28.749 2.090 0.581 0.534 0.975 0.475 CB 1.365 41 residues pruned to eliminate duplicates Z: 43 26.931 2.079 0.443 0.519 0.952 0.595 CB 1.427 43 residues pruned to eliminate duplicates Z: 53 30.386 2.036 0.626 0.559 0.885 0.538 CB 1.359 53 residues pruned to eliminate duplicates Z: 14 9.864 2.085 0.077 0.455 0.923 0.462 CA 1.382 14 residues pruned to eliminate duplicates Z: 14 13.156 2.100 0.288 0.429 1.000 0.462 CB 1.453 14 residues pruned to eliminate duplicates Z: 14 10.995 2.085 0.086 0.471 1.000 0.385 CA 1.387 14 residues pruned to eliminate duplicates Z: 53 27.750 1.993 0.551 0.538 0.904 0.538 CB 1.327 53 residues pruned to eliminate duplicates Z: 15 14.677 2.048 0.273 0.580 1.000 0.500 CB 1.393 15 residues pruned to eliminate duplicates Z: 21 13.415 1.942 0.356 0.468 0.900 0.600 CA 1.307 21 residues pruned to eliminate duplicates Z: 12 7.806 1.962 0.160 0.497 0.909 0.182 CA 1.141 12 residues pruned to eliminate duplicates Z: 43 25.686 2.053 0.419 0.555 0.929 0.595 CB 1.390 43 residues pruned to eliminate duplicates Z: 13 10.990 1.886 0.367 0.533 0.833 0.250 CB 1.429 13 residues pruned to eliminate duplicates Z: 43 29.535 2.063 0.539 0.577 0.976 0.619 CB 1.366 43 residues pruned to eliminate duplicates Z: 43 31.966 2.055 0.623 0.582 0.952 0.548 CB 1.435 43 residues pruned to eliminate duplicates Z: 21 17.703 1.962 0.556 0.621 0.800 0.400 CA 1.445 21 residues pruned to eliminate duplicates Z: 9 11.809 1.896 0.981 0.701 0.750 0.625 CB 1.234 9 residues pruned to eliminate duplicates Z: 22 15.186 1.865 0.544 0.625 0.857 0.619 CB 1.194 22 residues pruned to eliminate duplicates Z: 14 16.497 1.962 0.954 0.658 0.769 0.462 CB 1.340 14 residues pruned to eliminate duplicates Z: 12 15.792 1.890 0.976 0.761 1.000 0.727 CB 1.011 12 residues pruned to eliminate duplicates Z: 9 17.571 1.992 1.097 0.864 1.000 0.625 CB 1.090 9 residues pruned to eliminate duplicates Z: 8 21.102 2.007 1.320 0.916 1.000 1.000 CB 1.209 8 residues pruned to eliminate duplicates Z: 12 14.142 1.830 0.949 0.877 1.000 0.818 CB 0.868 12 residues pruned to eliminate duplicates Z: 10 15.715 1.956 0.952 0.887 1.000 0.889 CB 0.990 10 residues pruned to eliminate duplicates Z: 12 12.943 1.763 0.756 0.855 1.000 0.818 CB 0.931 12 residues pruned to eliminate duplicates Z: 12 14.211 1.825 0.752 0.834 1.000 0.818 CB 1.005 12 residues pruned to eliminate duplicates Z: 10 17.333 1.976 0.951 0.882 1.000 1.000 CA 1.084 10 residues pruned to eliminate duplicates Z: 25 12.244 1.828 0.381 0.709 0.958 0.667 CB 0.855 25 residues pruned to eliminate duplicates Z: 21 11.549 1.833 0.378 0.423 0.850 0.300 CB 1.302 19 residues pruned to eliminate duplicates Z: 8 5.583 1.591 0.691 0.394 0.857 0.571 N 1.023 8 residues pruned to eliminate duplicates Z: 14 11.573 1.998 0.496 0.418 0.769 0.462 CB 1.522 14 residues pruned to eliminate duplicates Z: 14 15.798 2.096 0.779 0.463 0.923 0.615 CB 1.323 14 residues pruned to eliminate duplicates Z: 13 10.564 2.088 0.406 0.361 0.833 0.333 CB 1.447 13 residues pruned to eliminate duplicates Z: 12 13.172 2.130 0.515 0.437 0.818 0.455 CB 1.606 12 residues pruned to eliminate duplicates Z: 11 9.878 1.980 0.580 0.514 0.700 0.300 CB 1.407 11 residues pruned to eliminate duplicates Z: 31 16.295 1.875 0.670 0.485 0.867 0.367 CB 1.113 35 residues pruned to eliminate duplicates Z: 8 13.919 2.007 0.745 0.624 0.857 0.429 CA 1.559 8 residues pruned to eliminate duplicates Z: 11 15.999 2.111 0.492 0.521 1.000 0.500 CB 1.573 11 residues pruned to eliminate duplicates Z: 14 13.345 2.043 0.620 0.408 0.923 0.538 CB 1.335 14 residues pruned to eliminate duplicates Z: 35 23.411 1.961 0.555 0.587 0.882 0.618 CB 1.373 31 residues pruned to eliminate duplicates Z: 29 22.337 1.869 0.541 0.778 0.893 0.643 CB 1.284 29 residues pruned to eliminate duplicates Z: 60 32.781 2.002 0.607 0.572 0.949 0.644 CB 1.304 64 residues pruned to eliminate duplicates Z: 18 19.225 1.954 0.491 0.880 0.941 0.706 CB 1.232 18 residues pruned to eliminate duplicates Z: 22 17.339 1.915 0.574 0.751 0.857 0.714 CB 1.170 22 residues pruned to eliminate duplicates Z: 20 19.386 1.928 0.653 0.806 0.947 0.789 CB 1.128 20 residues pruned to eliminate duplicates Z: 38 19.031 1.937 0.480 0.503 0.865 0.622 CB 1.258 38 residues pruned to eliminate duplicates Z: 27 16.878 1.935 0.667 0.625 0.846 0.577 CB 1.078 27 residues pruned to eliminate duplicates Z: 45 28.962 2.001 0.590 0.615 0.977 0.727 CB 1.259 45 residues pruned to eliminate duplicates Z: 18 17.191 1.967 0.609 0.804 0.941 0.706 CB 1.074 18 residues pruned to eliminate duplicates Z: 36 25.752 1.985 0.736 0.705 0.943 0.571 CB 1.111 43 residues pruned to eliminate duplicates Z: 19 20.160 1.922 0.816 0.860 0.944 0.667 CB 1.059 19 residues pruned to eliminate duplicates Z: 21 18.882 1.915 0.840 0.768 0.950 0.550 CB 0.995 21 residues pruned to eliminate duplicates Z: 18 19.652 1.983 0.874 0.830 0.941 0.765 CB 1.025 18 residues pruned to eliminate duplicates Z: 17 24.433 1.982 1.068 0.869 1.000 0.812 CB 1.089 17 residues pruned to eliminate duplicates Z: 17 19.732 1.947 1.123 0.754 0.938 0.625 CB 1.014 17 residues pruned to eliminate duplicates Z: 18 19.322 1.888 1.019 0.794 0.941 0.824 CB 1.010 18 residues pruned to eliminate duplicates Z: 20 18.943 1.938 0.806 0.718 0.895 0.421 CB 1.140 20 residues pruned to eliminate duplicates Z: 17 23.380 2.009 0.928 0.840 1.000 0.625 CB 1.126 17 residues pruned to eliminate duplicates Z: 17 24.039 2.019 0.966 0.837 1.000 0.875 CB 1.133 17 residues pruned to eliminate duplicates Z: 31 17.117 1.896 0.425 0.636 0.833 0.567 CB 1.223 31 residues pruned to eliminate duplicates Z: 27 19.483 2.025 0.891 0.681 0.808 0.500 CB 1.046 27 residues pruned to eliminate duplicates Z: 31 23.428 2.036 0.580 0.510 0.967 0.700 CB 1.362 31 residues pruned to eliminate duplicates Z: 31 21.108 2.058 0.467 0.556 0.867 0.700 CB 1.394 31 residues pruned to eliminate duplicates Z: 30 19.762 2.008 0.483 0.449 0.931 0.621 CB 1.394 30 residues pruned to eliminate duplicates Z: 27 21.613 2.108 0.344 0.576 1.000 0.692 CB 1.390 27 residues pruned to eliminate duplicates Z: 30 19.311 2.021 0.411 0.465 0.931 0.690 CB 1.399 30 residues pruned to eliminate duplicates Z: 31 24.185 2.038 0.510 0.556 0.967 0.633 CB 1.406 31 residues pruned to eliminate duplicates Z: 30 20.939 2.058 0.394 0.600 0.931 0.724 CB 1.324 30 residues pruned to eliminate duplicates Z: 30 23.075 2.030 0.529 0.570 0.931 0.655 CB 1.386 30 residues pruned to eliminate duplicates Z: 38 17.975 1.896 0.560 0.481 0.811 0.541 CB 1.257 38 residues pruned to eliminate duplicates Z: 30 21.374 2.057 0.405 0.572 0.966 0.621 CB 1.327 30 residues pruned to eliminate duplicates Z: 32 21.985 2.031 0.533 0.549 0.903 0.677 CB 1.339 32 residues pruned to eliminate duplicates Z: 66 28.203 1.878 0.630 0.598 0.877 0.631 CB 1.187 63 residues pruned to eliminate duplicates Z: 17 18.403 1.985 0.359 0.792 1.000 0.875 CB 1.320 17 residues pruned to eliminate duplicates Z: 30 21.430 2.048 0.517 0.576 0.862 0.690 CB 1.381 30 residues pruned to eliminate duplicates Z: 31 22.961 2.050 0.504 0.529 0.967 0.600 CB 1.367 31 residues pruned to eliminate duplicates Z: 31 22.531 2.081 0.467 0.513 0.967 0.767 CB 1.377 31 residues pruned to eliminate duplicates Z: 31 20.677 2.016 0.444 0.540 0.900 0.700 CB 1.385 31 residues pruned to eliminate duplicates Z: 30 20.817 2.085 0.323 0.542 0.931 0.724 CB 1.445 30 residues pruned to eliminate duplicates Z: 30 24.019 2.071 0.554 0.547 0.931 0.552 CB 1.422 30 residues pruned to eliminate duplicates Z: 52 30.149 1.987 0.629 0.626 0.941 0.686 CB 1.231 52 residues pruned to eliminate duplicates Z: 32 22.128 2.023 0.544 0.547 0.935 0.613 CB 1.299 32 residues pruned to eliminate duplicates Z: 30 20.905 2.011 0.599 0.569 0.862 0.586 CB 1.310 30 residues pruned to eliminate duplicates Z: 32 21.177 2.034 0.486 0.529 0.935 0.452 CB 1.306 32 residues pruned to eliminate duplicates Z: 31 20.326 2.058 0.523 0.493 0.900 0.433 CB 1.325 31 residues pruned to eliminate duplicates Z: 32 21.750 2.039 0.519 0.519 0.935 0.645 CB 1.323 32 residues pruned to eliminate duplicates Z: 31 25.734 2.050 0.624 0.583 0.967 0.533 CB 1.349 31 residues pruned to eliminate duplicates Z: 32 23.019 2.012 0.673 0.561 0.903 0.742 CB 1.281 32 residues pruned to eliminate duplicates 607 residues left after pruning, divided into chains as follows: A: 8 B: 14 C: 8 D: 15 E: 23 F: 13 G: 31 H: 6 I: 21 J: 22 K: 35 L: 14 M: 11 N: 42 O: 37 P: 46 Q: 140 R: 115 S: 6 CC for partial structure against native data = 31.01 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.472, Connect. = 0.690 for dens.mod. cycle 1 = 0.300, Contrast = 0.540, Connect. = 0.715 for dens.mod. cycle 2 = 0.300, Contrast = 0.646, Connect. = 0.750 for dens.mod. cycle 3 = 0.300, Contrast = 0.654, Connect. = 0.752 for dens.mod. cycle 4 = 0.300, Contrast = 0.662, Connect. = 0.754 for dens.mod. cycle 5 = 0.300, Contrast = 0.665, Connect. = 0.756 for dens.mod. cycle 6 = 0.300, Contrast = 0.668, Connect. = 0.758 for dens.mod. cycle 7 = 0.300, Contrast = 0.669, Connect. = 0.759 for dens.mod. cycle 8 = 0.300, Contrast = 0.669, Connect. = 0.760 for dens.mod. cycle 9 = 0.300, Contrast = 0.669, Connect. = 0.760 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3241 peaks > 0.5 sigma used to seed fragment search Space for about 1084 unique residues taking solvent into account 785 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 24 33.670 2.150 0.430 0.928 1.000 0.870 CB 1.599 B: 22 27.066 2.128 0.268 0.930 1.000 0.952 CA 1.530 22 residues pruned to eliminate duplicates C: 25 33.819 2.068 0.648 0.893 1.000 0.833 CA 1.454 22 residues pruned to eliminate duplicates D: 23 34.063 2.096 0.638 0.905 1.000 0.955 CB 1.506 23 residues pruned to eliminate duplicates E: 13 27.531 2.151 0.733 0.934 1.000 0.833 CA 1.487 F: 14 19.247 2.070 0.161 0.937 1.000 1.000 CA 1.545 G: 13 25.257 2.125 0.602 0.932 1.000 0.833 CA 1.496 13 residues pruned to eliminate duplicates H: 25 33.195 2.040 0.555 0.904 1.000 0.750 CA 1.522 25 residues pruned to eliminate duplicates I: 15 24.704 1.949 0.648 0.937 1.000 0.643 CB 1.430 J: 16 19.560 1.973 0.412 0.866 1.000 0.467 CB 1.328 K: 16 20.275 1.756 0.823 0.880 0.933 0.800 CA 1.270 L: 25 39.070 2.134 0.703 0.920 0.958 0.833 CA 1.611 27 residues pruned to eliminate duplicates M: 16 29.403 1.996 0.769 0.904 1.000 0.733 CA 1.531 14 residues pruned to eliminate duplicates N: 26 44.858 2.078 0.964 0.908 1.000 0.440 CB 1.561 26 residues pruned to eliminate duplicates O: 14 19.669 1.915 0.449 0.869 1.000 0.846 CA 1.435 P: 14 32.286 2.057 1.004 0.908 1.000 0.538 CA 1.542 13 residues pruned to eliminate duplicates Q: 18 23.266 1.925 0.812 0.898 1.000 0.529 CB 1.157 R: 8 7.937 1.932 0.109 0.528 1.000 0.571 CB 1.362 S: 28 40.600 1.972 1.025 0.910 0.963 0.593 CB 1.441 28 residues pruned to eliminate duplicates T: 26 46.850 2.044 1.047 0.915 1.000 0.560 CB 1.582 26 residues pruned to eliminate duplicates U: 16 22.185 1.922 0.625 0.883 1.000 0.800 CB 1.326 14 residues pruned to eliminate duplicates V: 19 22.226 1.982 0.494 0.873 0.944 0.833 CB 1.364 20 residues pruned to eliminate duplicates W: 15 18.988 1.852 0.728 0.919 1.000 0.714 CA 1.117 15 residues pruned to eliminate duplicates X: 15 19.925 1.918 0.763 0.894 1.000 0.786 CA 1.130 15 residues pruned to eliminate duplicates Y: 14 18.284 1.881 0.610 0.876 0.923 0.692 CA 1.319 Z: 15 24.344 1.935 0.753 0.895 0.929 0.357 CA 1.481 16 residues pruned to eliminate duplicates Z: 26 37.832 2.062 0.831 0.906 0.960 0.680 CB 1.485 26 residues pruned to eliminate duplicates Z: 14 17.347 2.003 0.150 0.904 1.000 0.923 CB 1.487 14 residues pruned to eliminate duplicates Z: 7 8.188 1.915 0.539 0.536 1.000 0.833 CB 1.094 Z: 16 20.433 1.994 0.415 0.927 0.933 0.933 CB 1.405 16 residues pruned to eliminate duplicates Z: 15 27.504 2.072 0.629 0.921 1.000 0.929 CA 1.532 15 residues pruned to eliminate duplicates Z: 14 11.280 1.585 0.510 0.852 1.000 0.692 CB 0.967 Z: 16 20.850 1.870 0.937 0.851 0.933 0.800 CA 1.179 16 residues pruned to eliminate duplicates Z: 9 11.661 1.691 0.748 0.855 1.000 0.500 CA 1.030 Z: 25 42.111 2.096 0.724 0.927 1.000 0.917 CB 1.668 25 residues pruned to eliminate duplicates Z: 8 4.919 1.832 -0.035 0.743 0.714 0.571 CB 1.184 Z: 7 6.761 1.717 0.538 0.538 1.000 0.833 CA 1.007 6 residues pruned to eliminate duplicates Z: 14 21.688 1.862 0.667 0.921 1.000 0.923 CA 1.364 14 residues pruned to eliminate duplicates Z: 9 9.883 1.938 0.745 0.559 0.875 0.375 CB 1.115 Z: 22 34.683 2.197 0.524 0.918 0.952 0.857 CB 1.674 22 residues pruned to eliminate duplicates Z: 14 21.391 1.845 0.750 0.906 1.000 0.846 CA 1.306 14 residues pruned to eliminate duplicates Z: 16 24.762 2.015 0.531 0.859 1.000 0.733 CA 1.525 16 residues pruned to eliminate duplicates Z: 12 26.518 2.104 0.941 0.928 0.909 0.727 CB 1.508 Z: 13 17.633 2.004 0.644 0.853 0.917 0.750 CB 1.245 Z: 11 19.599 2.083 0.692 0.916 1.000 0.700 CB 1.242 11 residues pruned to eliminate duplicates Z: 13 15.433 2.068 0.068 0.934 1.000 1.000 CB 1.407 13 residues pruned to eliminate duplicates Z: 25 48.302 2.127 1.134 0.917 1.000 0.625 CB 1.534 26 residues pruned to eliminate duplicates Z: 15 10.445 1.827 0.175 0.574 0.929 0.643 CB 1.304 Z: 16 18.402 1.999 0.191 0.913 1.000 0.867 CB 1.412 16 residues pruned to eliminate duplicates 6 1.167 1.561 -0.040 0.290 0.800 0.600 CB 0.551 ? Z: 14 17.890 1.871 0.622 0.858 0.923 0.769 CA 1.305 14 residues pruned to eliminate duplicates Z: 15 26.349 1.986 0.685 0.914 1.000 0.857 CA 1.488 14 residues pruned to eliminate duplicates Z: 15 17.398 1.988 0.123 0.888 1.000 0.857 CB 1.501 15 residues pruned to eliminate duplicates Z: 16 26.337 1.795 1.043 0.922 1.000 0.933 CA 1.304 15 residues pruned to eliminate duplicates Z: 14 14.911 1.995 0.577 0.784 0.923 0.615 CB 1.109 12 residues pruned to eliminate duplicates Z: 14 22.784 2.005 0.637 0.864 0.923 0.692 CA 1.530 14 residues pruned to eliminate duplicates Z: 11 17.881 2.130 0.591 0.917 0.900 0.700 CB 1.309 11 residues pruned to eliminate duplicates Z: 20 16.786 1.845 0.403 0.858 0.895 0.789 CB 1.224 20 residues pruned to eliminate duplicates Z: 10 14.843 1.812 0.461 0.901 1.000 0.889 CB 1.334 8 residues pruned to eliminate duplicates Z: 17 16.381 1.721 0.279 0.815 1.000 0.688 CA 1.414 Z: 16 24.475 1.997 0.493 0.908 1.000 0.800 CA 1.506 16 residues pruned to eliminate duplicates Z: 14 11.536 1.698 0.645 0.899 1.000 0.846 CB 0.819 Z: 16 27.993 2.000 0.648 0.918 1.000 0.533 CA 1.547 16 residues pruned to eliminate duplicates Z: 8 12.519 1.662 0.938 0.825 0.857 0.714 CA 1.293 Z: 12 6.830 1.823 0.188 0.491 0.909 0.455 CB 1.056 Z: 6 5.240 1.751 0.602 0.430 0.800 0.400 CB 1.123 Z: 12 17.247 1.851 0.432 0.891 1.000 0.818 CA 1.410 12 residues pruned to eliminate duplicates Z: 14 21.639 1.936 0.732 0.853 1.000 0.769 CB 1.323 14 residues pruned to eliminate duplicates Z: 6 9.097 1.937 0.726 0.825 0.800 0.800 CA 1.149 6 residues pruned to eliminate duplicates Z: 12 20.332 1.940 0.973 0.817 0.909 0.545 N 1.337 12 residues pruned to eliminate duplicates Z: 22 45.182 2.238 0.868 0.913 1.000 0.857 CA 1.668 22 residues pruned to eliminate duplicates Z: 10 15.238 1.739 0.979 0.790 0.889 0.667 CA 1.288 Z: 13 17.909 1.824 0.405 0.879 1.000 0.667 CA 1.463 16 residues pruned to eliminate duplicates Z: 10 18.357 2.087 0.912 0.874 0.889 0.444 CB 1.256 10 residues pruned to eliminate duplicates Z: 12 11.686 2.032 0.401 0.422 0.818 0.455 CB 1.641 Z: 11 7.034 1.739 0.256 0.506 0.900 0.700 CB 1.126 Z: 6 3.250 1.303 -0.057 0.715 1.000 0.800 CA 0.973 6 residues pruned to eliminate duplicates Z: 13 11.926 1.692 0.280 0.879 1.000 0.750 CA 1.153 Z: 15 17.088 1.865 0.641 0.856 0.929 0.714 CA 1.185 15 residues pruned to eliminate duplicates Z: 19 21.829 2.002 0.516 0.856 0.944 0.833 CB 1.324 17 residues pruned to eliminate duplicates Z: 17 19.585 1.706 0.686 0.873 0.938 0.625 CA 1.323 14 residues pruned to eliminate duplicates Z: 19 18.521 1.929 0.468 0.829 0.944 0.833 CB 1.228 18 residues pruned to eliminate duplicates Z: 8 13.482 1.971 0.881 0.605 0.857 0.571 CB 1.451 Z: 14 22.024 1.953 0.910 0.779 0.923 0.615 CB 1.386 14 residues pruned to eliminate duplicates Z: 9 9.459 1.833 0.288 0.725 0.875 0.625 CB 1.321 9 residues pruned to eliminate duplicates Z: 16 8.672 2.109 0.403 0.441 0.867 0.533 CB 0.928 5 residues pruned to eliminate duplicates Z: 11 8.447 1.706 0.722 0.865 1.000 1.000 CB 0.666 11 residues pruned to eliminate duplicates Z: 11 13.759 1.734 0.737 0.870 0.900 0.800 CB 1.172 10 residues pruned to eliminate duplicates Z: 7 10.889 2.100 0.619 0.749 0.833 0.667 CB 1.256 7 residues pruned to eliminate duplicates Z: 14 13.332 1.714 0.498 0.862 1.000 0.846 CB 1.058 13 residues pruned to eliminate duplicates Z: 41 26.646 2.056 0.459 0.558 0.950 0.625 CB 1.398 25 residues pruned to eliminate duplicates Z: 14 12.934 1.892 0.067 0.889 1.000 0.846 CB 1.279 14 residues pruned to eliminate duplicates Z: 14 18.675 1.914 0.720 0.864 0.923 0.692 CB 1.249 14 residues pruned to eliminate duplicates Z: 10 8.560 1.725 0.348 0.581 0.889 0.556 CB 1.278 Z: 13 35.140 2.124 1.124 0.915 1.000 0.917 CA 1.589 14 residues pruned to eliminate duplicates Z: 14 13.362 1.730 0.485 0.873 1.000 0.846 CB 1.051 14 residues pruned to eliminate duplicates Z: 13 27.647 2.084 1.125 0.913 0.917 0.583 CB 1.392 13 residues pruned to eliminate duplicates Z: 8 7.058 1.845 0.425 0.375 0.857 0.571 CB 1.353 Z: 15 15.583 1.900 0.227 0.871 0.929 0.929 CB 1.404 15 residues pruned to eliminate duplicates Z: 24 23.844 1.931 0.745 0.661 0.870 0.522 CB 1.461 15 residues pruned to eliminate duplicates Z: 14 24.650 1.945 0.782 0.902 1.000 0.923 CB 1.407 14 residues pruned to eliminate duplicates Z: 14 9.034 1.937 0.401 0.540 0.923 0.462 CB 0.962 Z: 6 6.561 1.874 0.472 0.437 0.800 0.800 CB 1.419 Z: 16 20.261 1.988 0.411 0.892 1.000 0.800 CB 1.340 16 residues pruned to eliminate duplicates Z: 17 28.448 2.059 0.583 0.835 1.000 0.688 CA 1.634 17 residues pruned to eliminate duplicates Z: 13 25.822 2.103 1.040 0.916 0.917 0.667 CA 1.339 13 residues pruned to eliminate duplicates Z: 16 16.252 1.670 0.714 0.889 0.867 0.667 CA 1.218 16 residues pruned to eliminate duplicates Z: 26 41.756 2.042 0.963 0.917 1.000 0.600 CA 1.470 26 residues pruned to eliminate duplicates Z: 14 22.305 2.032 0.709 0.834 1.000 0.769 CB 1.336 14 residues pruned to eliminate duplicates Z: 8 8.680 1.917 0.442 0.830 0.857 0.571 CB 1.041 8 residues pruned to eliminate duplicates Z: 6 3.986 2.033 -0.032 0.732 0.800 0.600 CB 0.919 8 residues pruned to eliminate duplicates Z: 44 27.046 1.985 0.642 0.472 0.953 0.581 CB 1.365 39 residues pruned to eliminate duplicates Z: 19 28.016 2.001 0.961 0.911 0.944 0.667 CB 1.263 20 residues pruned to eliminate duplicates Z: 14 19.927 1.891 0.672 0.845 0.923 0.615 CB 1.408 14 residues pruned to eliminate duplicates Z: 17 19.607 1.848 0.549 0.908 1.000 0.625 CB 1.216 17 residues pruned to eliminate duplicates Z: 11 9.656 1.645 0.470 0.644 1.000 0.500 CA 1.104 10 residues pruned to eliminate duplicates Z: 13 15.187 2.085 0.607 0.869 0.917 0.750 CB 1.042 13 residues pruned to eliminate duplicates Z: 14 22.696 1.933 0.760 0.901 1.000 0.692 CB 1.321 14 residues pruned to eliminate duplicates Z: 11 21.025 2.070 0.612 0.910 1.000 0.600 CA 1.414 11 residues pruned to eliminate duplicates Z: 14 13.998 1.858 0.631 0.662 0.846 0.385 CB 1.303 Z: 7 9.612 2.064 0.512 0.802 0.833 0.833 CB 1.159 7 residues pruned to eliminate duplicates Z: 14 11.064 2.025 0.258 0.576 0.846 0.615 CB 1.324 11 residues pruned to eliminate duplicates Z: 14 15.073 1.705 0.365 0.862 0.923 0.615 CA 1.429 14 residues pruned to eliminate duplicates Z: 16 22.842 1.996 0.543 0.888 0.933 0.667 CB 1.478 16 residues pruned to eliminate duplicates Z: 26 42.963 2.061 0.907 0.912 1.000 0.600 CB 1.549 26 residues pruned to eliminate duplicates Z: 12 23.967 2.087 0.601 0.915 1.000 0.818 CA 1.529 12 residues pruned to eliminate duplicates Z: 28 24.591 2.044 0.815 0.526 0.926 0.704 CB 1.343 30 residues pruned to eliminate duplicates Z: 6 7.784 1.836 0.410 0.768 0.800 0.800 CB 1.325 Z: 16 21.680 1.836 0.798 0.892 1.000 0.733 CA 1.218 16 residues pruned to eliminate duplicates Z: 11 13.751 1.891 0.354 0.906 1.000 1.000 CB 1.208 11 residues pruned to eliminate duplicates Z: 16 7.640 1.855 0.420 0.300 0.800 0.533 CB 1.170 16 residues pruned to eliminate duplicates Z: 26 11.669 1.826 0.386 0.447 0.840 0.480 CB 1.159 15 residues pruned to eliminate duplicates Z: 7 6.547 1.627 0.378 0.489 1.000 0.500 CB 1.205 7 residues pruned to eliminate duplicates Z: 9 14.582 1.778 0.841 0.848 0.875 0.375 CA 1.336 Z: 13 26.334 2.078 0.719 0.927 1.000 1.000 CA 1.492 13 residues pruned to eliminate duplicates Z: 9 12.939 1.849 0.977 0.701 0.750 0.500 CB 1.389 9 residues pruned to eliminate duplicates Z: 14 14.471 1.739 0.839 0.871 1.000 0.615 CB 0.916 16 residues pruned to eliminate duplicates Z: 14 12.420 2.024 0.324 0.579 0.923 0.462 CB 1.291 15 residues pruned to eliminate duplicates Z: 15 30.449 2.125 0.677 0.929 1.000 0.786 CA 1.598 15 residues pruned to eliminate duplicates Z: 6 8.677 1.994 0.566 0.726 0.800 0.600 CB 1.267 6 residues pruned to eliminate duplicates Z: 12 13.100 1.661 0.489 0.896 1.000 0.727 CA 1.144 12 residues pruned to eliminate duplicates Z: 15 18.878 1.959 0.274 0.894 1.000 0.929 CA 1.450 15 residues pruned to eliminate duplicates Z: 8 13.941 2.002 0.535 0.737 1.000 0.857 CA 1.386 14 residues pruned to eliminate duplicates Z: 15 16.565 2.008 0.152 0.935 1.000 1.000 CA 1.335 15 residues pruned to eliminate duplicates Z: 6 2.769 1.723 -0.062 0.448 0.600 0.400 O 1.348 Z: 16 13.626 1.686 0.588 0.782 0.800 0.600 N 1.281 16 residues pruned to eliminate duplicates Z: 23 38.686 2.106 0.811 0.913 1.000 0.636 CB 1.531 23 residues pruned to eliminate duplicates Z: 17 23.127 2.045 0.522 0.895 0.938 0.875 CB 1.420 17 residues pruned to eliminate duplicates Z: 14 9.313 1.930 0.678 0.379 0.692 0.308 CB 1.311 10 residues pruned to eliminate duplicates Z: 15 14.033 1.994 0.417 0.762 0.786 0.643 CB 1.338 15 residues pruned to eliminate duplicates Z: 8 4.826 1.701 0.565 0.426 0.714 0.429 CB 1.036 8 residues pruned to eliminate duplicates Z: 12 23.810 2.128 0.935 0.922 0.909 0.455 CA 1.349 12 residues pruned to eliminate duplicates Z: 7 11.998 1.823 0.602 0.740 1.000 0.667 CB 1.352 8 residues pruned to eliminate duplicates Z: 6 9.078 1.802 0.702 0.787 1.000 0.800 CB 1.028 Z: 7 2.053 1.209 0.651 0.366 0.833 0.333 N 0.582 6 1.043 1.396 -0.204 0.277 0.800 0.200 CB 0.675 ? Z: 7 10.854 1.709 0.928 0.808 0.833 0.667 N 1.234 Z: 17 19.788 1.668 0.553 0.924 1.000 0.562 CA 1.342 17 residues pruned to eliminate duplicates Z: 12 11.522 1.556 0.757 0.829 0.909 0.727 CB 1.052 12 residues pruned to eliminate duplicates Z: 19 24.804 1.886 0.907 0.900 1.000 0.611 CB 1.161 20 residues pruned to eliminate duplicates Z: 15 21.994 1.933 0.743 0.882 1.000 0.714 CB 1.263 15 residues pruned to eliminate duplicates Z: 9 7.740 1.634 0.327 0.734 1.000 0.500 CA 1.023 9 residues pruned to eliminate duplicates Z: 16 21.808 1.861 0.947 0.869 0.933 0.600 CB 1.216 16 residues pruned to eliminate duplicates Z: 10 14.100 1.769 0.704 0.888 1.000 0.556 CB 1.123 10 residues pruned to eliminate duplicates Z: 10 4.180 1.571 0.003 0.271 0.889 0.333 O 1.291 Z: 12 12.800 1.448 0.577 0.843 1.000 0.727 N 1.259 6 residues pruned to eliminate duplicates Z: 11 6.185 1.740 0.393 0.324 0.800 0.300 CB 1.224 Z: 15 16.172 1.772 0.688 0.870 0.929 0.714 CA 1.136 15 residues pruned to eliminate duplicates Z: 7 12.475 1.589 1.085 0.787 1.000 0.500 CA 1.195 7 residues pruned to eliminate duplicates Z: 11 15.166 1.783 0.573 0.894 1.000 0.900 CB 1.226 11 residues pruned to eliminate duplicates Z: 12 18.877 2.018 0.531 0.885 1.000 0.455 CA 1.330 12 residues pruned to eliminate duplicates Z: 6 6.841 2.065 0.142 0.502 1.000 0.800 CB 1.295 6 residues pruned to eliminate duplicates Z: 11 6.848 1.625 0.333 0.397 0.900 0.500 CB 1.239 11 residues pruned to eliminate duplicates Z: 12 10.043 1.863 0.202 0.785 0.909 0.636 CB 1.158 12 residues pruned to eliminate duplicates Z: 15 9.005 2.092 0.426 0.266 0.786 0.429 CB 1.341 9 residues pruned to eliminate duplicates Z: 15 24.292 1.947 0.568 0.923 1.000 0.857 CA 1.495 15 residues pruned to eliminate duplicates Z: 15 23.489 1.953 0.673 0.897 1.000 0.571 CB 1.375 15 residues pruned to eliminate duplicates Z: 8 9.216 2.090 0.556 0.494 0.857 0.714 CB 1.258 8 residues pruned to eliminate duplicates Z: 10 10.665 1.697 0.879 0.828 1.000 0.889 CB 0.839 10 residues pruned to eliminate duplicates Z: 19 19.873 1.925 0.746 0.898 0.944 0.667 CB 1.056 19 residues pruned to eliminate duplicates Z: 13 4.911 1.845 -0.097 0.324 0.833 0.500 CB 1.240 13 residues pruned to eliminate duplicates Z: 41 24.751 2.037 0.327 0.537 0.925 0.600 CB 1.510 41 residues pruned to eliminate duplicates Z: 26 38.573 2.015 0.949 0.901 1.000 0.440 CB 1.402 26 residues pruned to eliminate duplicates Z: 7 10.251 1.643 0.576 0.794 1.000 0.667 CB 1.249 6 residues pruned to eliminate duplicates Z: 11 15.594 1.685 0.933 0.874 1.000 0.500 CA 1.102 8 residues pruned to eliminate duplicates Z: 9 4.997 1.668 0.460 0.274 0.750 0.250 N 1.249 Z: 21 35.849 2.137 1.111 0.897 0.900 0.500 CB 1.412 21 residues pruned to eliminate duplicates Z: 8 7.431 1.561 0.219 0.822 1.000 0.714 CA 1.116 Z: 12 13.386 1.713 0.557 0.891 1.000 0.818 CA 1.088 12 residues pruned to eliminate duplicates Z: 7 7.778 1.923 0.065 0.536 1.000 0.500 CB 1.497 7 residues pruned to eliminate duplicates Z: 6 7.285 1.746 0.419 0.841 0.800 0.800 CA 1.225 6 residues pruned to eliminate duplicates Z: 15 21.706 1.930 0.597 0.903 1.000 0.857 CB 1.341 13 residues pruned to eliminate duplicates Z: 13 12.640 1.994 0.696 0.848 0.833 0.667 CB 0.961 13 residues pruned to eliminate duplicates Z: 15 6.403 1.682 0.156 0.263 0.857 0.500 CB 1.346 15 residues pruned to eliminate duplicates Z: 14 22.482 1.971 0.644 0.917 1.000 1.000 CA 1.358 14 residues pruned to eliminate duplicates Z: 16 13.687 1.700 0.299 0.803 0.933 0.600 CA 1.316 16 residues pruned to eliminate duplicates Z: 16 23.562 1.925 0.582 0.880 1.000 0.800 CA 1.448 16 residues pruned to eliminate duplicates Z: 32 10.086 1.732 0.365 0.413 0.774 0.387 CB 1.084 43 residues pruned to eliminate duplicates Z: 32 22.674 1.935 0.766 0.520 0.935 0.548 CB 1.249 32 residues pruned to eliminate duplicates Z: 19 28.238 1.961 0.984 0.905 0.944 0.611 CB 1.288 19 residues pruned to eliminate duplicates Z: 11 13.508 1.778 1.075 0.874 1.000 1.000 CB 0.843 11 residues pruned to eliminate duplicates Z: 17 27.315 2.017 0.837 0.919 1.000 0.812 CB 1.299 17 residues pruned to eliminate duplicates Z: 11 4.906 1.509 0.360 0.320 0.800 0.400 CA 1.152 Z: 15 16.752 1.911 0.312 0.910 1.000 0.929 CA 1.266 15 residues pruned to eliminate duplicates Z: 12 23.637 1.944 0.883 0.892 0.909 0.727 CA 1.539 12 residues pruned to eliminate duplicates Z: 31 15.043 1.892 0.412 0.434 0.867 0.500 CB 1.271 14 residues pruned to eliminate duplicates Z: 14 20.040 2.044 0.335 0.921 1.000 0.846 CB 1.433 14 residues pruned to eliminate duplicates Z: 14 22.006 1.964 0.607 0.868 0.923 0.692 CA 1.531 14 residues pruned to eliminate duplicates Z: 13 23.630 2.064 0.603 0.872 1.000 0.833 CA 1.502 13 residues pruned to eliminate duplicates Z: 12 18.629 2.102 0.549 0.887 0.909 0.818 CA 1.368 12 residues pruned to eliminate duplicates Z: 18 20.130 1.610 0.674 0.882 1.000 0.647 N 1.312 17 residues pruned to eliminate duplicates Z: 15 18.772 1.735 0.678 0.894 1.000 0.786 CA 1.237 15 residues pruned to eliminate duplicates Z: 12 15.556 1.843 0.692 0.893 1.000 0.818 CB 1.080 14 residues pruned to eliminate duplicates Z: 14 13.884 1.641 0.346 0.818 1.000 0.615 CA 1.323 10 residues pruned to eliminate duplicates Z: 6 3.742 1.676 0.067 0.646 0.800 0.600 CB 1.021 Z: 13 10.481 1.632 0.414 0.788 0.917 0.583 CB 1.110 13 residues pruned to eliminate duplicates Z: 14 15.287 1.619 0.782 0.723 0.923 0.538 CA 1.302 13 residues pruned to eliminate duplicates Z: 15 10.267 1.942 0.447 0.502 0.786 0.429 CB 1.240 15 residues pruned to eliminate duplicates Z: 15 15.918 1.764 0.514 0.919 0.929 0.929 CA 1.209 15 residues pruned to eliminate duplicates Z: 6 3.202 1.426 0.261 0.467 0.800 0.600 N 1.029 Z: 26 38.133 2.042 0.888 0.891 0.960 0.600 CA 1.482 26 residues pruned to eliminate duplicates Z: 15 11.891 1.679 0.282 0.694 0.929 0.714 CB 1.332 17 residues pruned to eliminate duplicates Z: 8 5.481 1.536 0.518 0.465 0.857 0.857 CB 1.074 Z: 19 14.612 2.019 0.402 0.417 0.944 0.556 CB 1.405 19 residues pruned to eliminate duplicates Z: 18 12.092 1.904 0.583 0.510 0.882 0.471 CB 1.092 18 residues pruned to eliminate duplicates Z: 7 11.895 1.958 0.840 0.757 0.833 0.333 CB 1.286 7 residues pruned to eliminate duplicates 6 1.321 1.456 0.202 0.160 0.600 0.200 CB 0.853 ? Z: 6 3.172 1.243 0.215 0.590 1.000 0.600 N 0.861 Z: 18 23.227 1.910 0.635 0.761 1.000 0.706 CB 1.431 18 residues pruned to eliminate duplicates Z: 13 20.289 1.892 0.700 0.921 1.000 0.583 CA 1.281 13 residues pruned to eliminate duplicates Z: 14 22.784 1.945 0.687 0.914 1.000 0.923 CB 1.362 14 residues pruned to eliminate duplicates Z: 7 10.260 1.834 0.207 0.878 1.000 0.833 CB 1.373 7 residues pruned to eliminate duplicates Z: 20 10.452 1.924 0.177 0.502 0.842 0.421 CB 1.254 20 residues pruned to eliminate duplicates Z: 10 14.674 1.934 0.628 0.853 1.000 0.667 CA 1.148 10 residues pruned to eliminate duplicates Z: 16 15.297 1.893 0.178 0.872 0.933 0.867 CB 1.383 16 residues pruned to eliminate duplicates Z: 12 17.378 1.877 0.532 0.918 1.000 0.818 CB 1.285 12 residues pruned to eliminate duplicates Z: 12 15.307 1.694 0.706 0.796 0.909 0.545 CA 1.356 12 residues pruned to eliminate duplicates Z: 26 16.835 1.865 0.620 0.534 0.880 0.360 CB 1.225 21 residues pruned to eliminate duplicates Z: 14 13.781 1.761 0.267 0.820 0.923 0.462 CA 1.406 14 residues pruned to eliminate duplicates Z: 25 38.479 2.064 0.972 0.914 0.917 0.375 CB 1.488 25 residues pruned to eliminate duplicates Z: 8 3.100 1.518 0.303 0.358 0.714 0.429 CB 0.966 Z: 31 19.014 1.839 0.564 0.555 0.867 0.700 CA 1.320 32 residues pruned to eliminate duplicates Z: 15 20.934 1.786 0.743 0.909 0.929 0.857 CA 1.373 15 residues pruned to eliminate duplicates Z: 25 40.009 2.097 0.716 0.922 1.000 0.875 CB 1.596 25 residues pruned to eliminate duplicates Z: 7 11.915 1.688 1.070 0.868 0.833 0.667 CA 1.221 7 residues pruned to eliminate duplicates Z: 6 8.323 1.708 0.964 0.845 0.600 0.600 CB 1.375 6 residues pruned to eliminate duplicates Z: 17 20.907 2.020 0.437 0.812 0.938 0.875 CB 1.464 16 residues pruned to eliminate duplicates Z: 44 18.239 1.858 0.591 0.480 0.884 0.512 CB 1.087 46 residues pruned to eliminate duplicates Z: 12 16.413 1.842 0.611 0.853 1.000 0.727 CB 1.233 12 residues pruned to eliminate duplicates Z: 30 25.607 2.074 0.663 0.524 0.931 0.621 CB 1.446 30 residues pruned to eliminate duplicates Z: 10 9.991 1.798 0.538 0.648 0.778 0.444 CA 1.349 8 residues pruned to eliminate duplicates Z: 37 16.847 1.886 0.302 0.446 0.917 0.611 CB 1.319 37 residues pruned to eliminate duplicates Z: 7 3.026 1.175 0.084 0.716 0.833 0.500 CA 0.957 Z: 7 2.289 1.506 0.045 0.760 0.833 0.833 CB 0.565 Z: 12 7.027 1.676 0.203 0.326 0.909 0.455 N 1.399 11 residues pruned to eliminate duplicates Z: 12 13.129 1.791 0.558 0.833 1.000 0.636 CB 1.064 12 residues pruned to eliminate duplicates Z: 9 5.468 1.687 0.326 0.411 0.750 0.375 CB 1.266 Z: 8 4.622 1.598 0.450 0.395 0.857 0.714 CB 0.982 Z: 13 7.507 1.600 0.607 0.363 0.917 0.333 CA 1.065 9 residues pruned to eliminate duplicates Z: 26 45.760 2.028 1.195 0.907 0.960 0.360 CB 1.522 26 residues pruned to eliminate duplicates Z: 16 9.285 1.778 0.362 0.451 0.800 0.333 CB 1.301 14 residues pruned to eliminate duplicates Z: 11 13.746 1.674 0.751 0.894 0.900 0.800 CA 1.183 11 residues pruned to eliminate duplicates Z: 12 9.687 1.687 0.413 0.517 0.909 0.545 CB 1.324 12 residues pruned to eliminate duplicates Z: 8 6.463 1.892 0.171 0.595 1.000 0.714 CB 1.007 8 residues pruned to eliminate duplicates Z: 17 22.447 1.743 0.609 0.900 1.000 0.625 CA 1.429 16 residues pruned to eliminate duplicates Z: 13 5.931 1.727 0.158 0.272 0.917 0.250 CB 1.209 7 residues pruned to eliminate duplicates Z: 6 4.373 1.800 0.196 0.622 0.800 0.800 CB 1.012 6 residues pruned to eliminate duplicates Z: 16 17.184 1.743 0.539 0.895 0.867 0.467 CA 1.369 16 residues pruned to eliminate duplicates Z: 17 14.516 1.952 0.363 0.573 0.875 0.625 CB 1.452 17 residues pruned to eliminate duplicates Z: 10 6.902 1.661 0.437 0.804 0.889 0.667 CB 0.831 10 residues pruned to eliminate duplicates Z: 16 24.346 1.982 0.599 0.925 1.000 0.600 CB 1.392 17 residues pruned to eliminate duplicates Z: 9 2.991 1.807 0.280 0.261 0.750 0.250 CB 0.801 9 residues pruned to eliminate duplicates Z: 7 3.297 1.419 0.220 0.830 0.667 0.167 CB 0.877 5 residues pruned to eliminate duplicates Z: 6 4.988 1.604 0.110 0.490 1.000 0.800 N 1.266 Z: 15 10.862 2.022 0.468 0.393 0.786 0.500 CB 1.394 Z: 11 18.277 2.076 0.454 0.871 1.000 0.800 CA 1.397 11 residues pruned to eliminate duplicates Z: 6 6.932 1.673 0.320 0.839 1.000 0.600 CB 1.048 6 residues pruned to eliminate duplicates Z: 16 13.077 1.895 0.641 0.361 0.867 0.533 CB 1.455 13 residues pruned to eliminate duplicates Z: 14 19.598 1.663 0.856 0.814 1.000 0.769 CA 1.340 16 residues pruned to eliminate duplicates Z: 10 4.459 1.629 0.102 0.394 0.778 0.333 N 1.190 10 residues pruned to eliminate duplicates Z: 7 5.617 1.796 1.079 0.625 0.833 0.833 CB 0.655 7 residues pruned to eliminate duplicates Z: 13 22.135 1.951 0.635 0.921 1.000 0.917 CB 1.410 13 residues pruned to eliminate duplicates Z: 7 3.744 1.269 0.264 0.529 1.000 0.833 CA 0.926 Z: 13 12.052 1.769 0.525 0.787 0.917 0.500 CB 1.094 13 residues pruned to eliminate duplicates Z: 10 18.263 1.804 0.866 0.900 1.000 0.889 CA 1.291 11 residues pruned to eliminate duplicates Z: 11 9.472 1.792 0.630 0.661 0.800 0.700 CB 1.104 11 residues pruned to eliminate duplicates Z: 14 28.705 1.930 1.164 0.932 1.000 0.308 CA 1.331 14 residues pruned to eliminate duplicates Z: 14 9.016 1.978 0.260 0.551 0.846 0.308 CB 1.128 14 residues pruned to eliminate duplicates Z: 8 16.023 2.158 0.787 0.670 1.000 0.714 CB 1.343 8 residues pruned to eliminate duplicates Z: 8 4.697 1.513 0.038 0.813 1.000 0.857 CB 0.861 8 residues pruned to eliminate duplicates Z: 11 5.432 1.975 0.017 0.430 0.900 0.500 CB 1.022 11 residues pruned to eliminate duplicates Z: 9 4.744 1.693 0.324 0.270 0.875 0.625 CB 1.111 9 residues pruned to eliminate duplicates Z: 6 6.540 1.621 0.358 0.680 1.000 0.800 CB 1.126 Z: 21 7.157 1.719 0.135 0.303 0.800 0.400 CB 1.277 16 residues pruned to eliminate duplicates Z: 11 4.188 1.441 0.099 0.367 0.900 0.700 CB 1.072 Z: 6 6.496 1.655 0.828 0.341 0.800 0.600 O 1.428 Z: 13 10.601 1.787 0.476 0.858 0.917 0.750 CB 0.932 13 residues pruned to eliminate duplicates Z: 6 6.052 1.725 0.103 0.802 1.000 0.600 CB 1.093 6 residues pruned to eliminate duplicates Z: 9 3.717 1.639 0.550 0.321 0.625 0.500 CB 1.008 9 residues pruned to eliminate duplicates Z: 6 3.424 1.459 0.402 0.826 1.000 0.600 CB 0.564 6 1.796 1.691 0.524 0.299 0.800 0.400 CB 0.488 ? Z: 9 4.449 1.615 0.143 0.500 0.750 0.500 CB 1.137 9 residues pruned to eliminate duplicates Z: 8 8.031 1.711 0.087 0.862 1.000 0.857 CB 1.198 8 residues pruned to eliminate duplicates Z: 14 9.360 2.047 0.433 0.355 0.846 0.385 CB 1.223 14 residues pruned to eliminate duplicates Z: 14 21.066 2.019 0.507 0.879 1.000 0.846 CB 1.393 14 residues pruned to eliminate duplicates Z: 7 9.099 1.748 0.233 0.754 1.000 0.833 CA 1.374 7 residues pruned to eliminate duplicates Z: 14 17.500 1.696 0.614 0.755 0.923 0.769 N 1.530 14 residues pruned to eliminate duplicates 8 1.909 1.415 0.121 0.221 0.571 0.429 CB 1.105 ? Z: 6 4.564 1.488 0.793 0.388 1.000 0.400 C 0.861 Z: 15 14.569 1.936 0.316 0.895 1.000 0.857 CA 1.096 15 residues pruned to eliminate duplicates Z: 12 14.819 1.852 0.581 0.892 0.909 0.636 CB 1.206 12 residues pruned to eliminate duplicates Z: 6 3.621 1.359 0.219 0.535 0.800 0.600 CA 1.181 7 0.646 1.123 0.060 0.246 0.667 0.333 C 0.446 ? Z: 9 14.221 1.737 0.906 0.766 1.000 0.375 CB 1.200 9 residues pruned to eliminate duplicates Z: 13 17.017 1.656 0.995 0.738 0.833 0.750 CA 1.441 13 residues pruned to eliminate duplicates Z: 18 24.980 1.891 0.765 0.905 1.000 0.824 CB 1.292 18 residues pruned to eliminate duplicates Z: 16 16.040 1.693 0.713 0.891 0.933 0.800 CA 1.100 15 residues pruned to eliminate duplicates Z: 8 8.775 1.707 0.260 0.694 1.000 0.429 CA 1.292 8 residues pruned to eliminate duplicates Z: 7 9.085 1.904 0.870 0.802 1.000 1.000 CA 0.800 7 residues pruned to eliminate duplicates Z: 9 6.456 1.727 0.646 0.550 0.625 0.625 CB 1.223 9 residues pruned to eliminate duplicates Z: 7 10.285 1.640 0.521 0.799 1.000 0.667 CA 1.296 Z: 14 21.528 1.941 0.727 0.922 0.923 0.538 CA 1.357 14 residues pruned to eliminate duplicates Z: 8 2.137 1.656 -0.176 0.368 0.857 0.429 CB 0.796 Z: 16 21.015 1.771 0.698 0.908 0.933 0.733 CA 1.373 16 residues pruned to eliminate duplicates Z: 7 4.274 1.391 0.715 0.323 0.833 0.667 CB 1.066 Z: 10 7.733 1.740 0.478 0.653 0.889 0.556 CB 0.978 10 residues pruned to eliminate duplicates Z: 30 13.544 1.834 0.560 0.434 0.828 0.414 CB 1.138 30 residues pruned to eliminate duplicates Z: 9 5.512 1.516 0.320 0.412 1.000 0.625 CB 1.068 Z: 16 21.282 1.989 0.689 0.899 0.933 0.533 CB 1.253 16 residues pruned to eliminate duplicates Z: 13 14.583 1.610 0.879 0.852 1.000 0.917 CA 1.029 13 residues pruned to eliminate duplicates Z: 17 15.924 1.623 0.489 0.887 0.938 0.562 CB 1.267 17 residues pruned to eliminate duplicates Z: 9 5.224 1.585 0.121 0.319 1.000 0.625 CA 1.269 9 residues pruned to eliminate duplicates Z: 7 10.712 1.711 0.568 0.851 1.000 0.833 CA 1.207 7 residues pruned to eliminate duplicates Z: 14 22.610 1.931 0.994 0.832 0.923 0.769 CB 1.324 14 residues pruned to eliminate duplicates Z: 7 5.185 1.534 0.544 0.707 0.667 0.500 CB 1.110 7 residues pruned to eliminate duplicates Z: 9 2.724 1.487 0.059 0.278 0.750 0.375 CB 1.048 Z: 26 17.393 1.893 0.566 0.516 0.880 0.440 CB 1.312 26 residues pruned to eliminate duplicates 6 1.993 1.356 0.500 0.100 0.800 0.600 O 0.912 ? Z: 33 19.674 1.996 0.705 0.509 0.812 0.594 CB 1.246 34 residues pruned to eliminate duplicates Z: 12 14.459 1.827 0.482 0.859 1.000 1.000 CB 1.185 12 residues pruned to eliminate duplicates Z: 9 8.269 1.650 0.414 0.545 0.875 0.500 O 1.371 14 residues pruned to eliminate duplicates Z: 7 3.405 1.551 0.321 0.258 1.000 0.667 CB 0.895 Z: 20 11.981 1.753 0.357 0.525 0.947 0.421 CA 1.190 20 residues pruned to eliminate duplicates Z: 19 19.884 1.973 0.452 0.849 0.944 0.722 CB 1.285 19 residues pruned to eliminate duplicates Z: 10 17.308 1.926 0.852 0.874 1.000 0.778 CB 1.177 10 residues pruned to eliminate duplicates Z: 13 13.481 2.024 0.548 0.451 0.917 0.583 CB 1.424 22 residues pruned to eliminate duplicates Z: 21 14.239 1.922 0.385 0.389 0.900 0.750 CB 1.496 21 residues pruned to eliminate duplicates Z: 7 10.289 1.707 0.444 0.851 1.000 0.667 CB 1.262 7 residues pruned to eliminate duplicates Z: 6 3.397 1.442 0.347 0.404 0.800 0.600 CB 1.082 6 1.774 1.391 0.043 0.396 0.800 0.600 CA 0.763 ? Z: 13 10.047 1.919 0.447 0.240 0.917 0.833 CA 1.541 14 residues pruned to eliminate duplicates Z: 14 14.630 1.954 0.560 0.891 1.000 0.923 CB 0.957 14 residues pruned to eliminate duplicates 6 0.847 1.426 0.094 0.100 0.400 0.400 CB 1.012 ? Z: 8 3.072 1.396 -0.011 0.440 0.857 0.571 CA 1.043 8 residues pruned to eliminate duplicates Z: 16 30.974 1.980 0.811 0.913 1.000 0.733 CA 1.578 16 residues pruned to eliminate duplicates Z: 10 4.170 1.407 0.073 0.369 0.889 0.667 N 1.193 Z: 21 14.803 1.805 0.529 0.416 0.900 0.650 CB 1.455 21 residues pruned to eliminate duplicates Z: 12 10.760 2.012 0.613 0.475 0.818 0.364 CB 1.253 12 residues pruned to eliminate duplicates Z: 11 6.294 1.505 0.223 0.424 0.900 0.400 N 1.301 11 residues pruned to eliminate duplicates 8 1.599 1.311 0.179 0.282 0.857 0.286 CB 0.583 ? Z: 7 4.298 1.496 0.530 0.663 0.667 0.333 CA 0.989 7 residues pruned to eliminate duplicates Z: 8 2.806 1.507 0.017 0.194 0.857 0.571 CB 1.164 Z: 9 8.258 1.841 0.402 0.778 0.875 0.750 CB 1.012 9 residues pruned to eliminate duplicates 7 1.889 1.533 0.134 0.254 0.500 0.500 N 1.177 ? Z: 9 4.562 1.573 0.525 0.227 0.750 0.375 CB 1.234 Z: 7 5.543 1.841 0.045 0.498 0.833 0.500 CB 1.415 8 residues pruned to eliminate duplicates Z: 13 8.892 1.491 0.226 0.804 0.917 0.750 CB 1.175 13 residues pruned to eliminate duplicates Z: 12 14.266 1.888 0.352 0.876 1.000 0.909 CB 1.224 12 residues pruned to eliminate duplicates Z: 7 5.586 1.703 0.499 0.877 1.000 1.000 CB 0.649 Z: 12 20.569 1.840 0.749 0.875 0.909 0.636 N 1.541 12 residues pruned to eliminate duplicates Z: 25 13.016 1.833 0.232 0.534 0.917 0.667 CB 1.242 25 residues pruned to eliminate duplicates Z: 16 35.334 2.010 1.045 0.941 1.000 0.667 CB 1.540 16 residues pruned to eliminate duplicates Z: 12 8.437 1.588 0.224 0.798 0.909 0.545 CB 1.110 12 residues pruned to eliminate duplicates Z: 16 11.210 1.833 0.440 0.445 0.867 0.533 CB 1.339 16 residues pruned to eliminate duplicates Z: 12 9.192 1.596 0.670 0.454 0.909 0.636 CA 1.199 20 residues pruned to eliminate duplicates Z: 10 9.168 1.712 0.323 0.754 0.889 0.556 CA 1.210 10 residues pruned to eliminate duplicates Z: 42 20.709 1.844 0.429 0.534 0.976 0.610 CB 1.217 41 residues pruned to eliminate duplicates Z: 44 19.247 1.924 0.509 0.455 0.837 0.558 CB 1.265 44 residues pruned to eliminate duplicates Z: 6 2.199 1.444 0.344 0.368 1.000 0.600 CB 0.584 Z: 7 3.022 1.888 0.446 0.195 0.833 0.333 CB 0.780 7 residues pruned to eliminate duplicates Z: 7 3.394 1.335 0.466 0.390 1.000 0.667 CB 0.796 Z: 7 5.791 1.726 0.469 0.558 0.667 0.667 CA 1.321 7 residues pruned to eliminate duplicates Z: 8 4.388 1.566 0.507 0.221 0.714 0.429 C 1.365 Z: 7 6.142 1.482 0.329 0.655 0.833 0.833 C 1.323 Z: 9 14.236 1.972 1.171 0.768 1.000 1.000 CB 0.927 9 residues pruned to eliminate duplicates Z: 8 14.218 2.026 0.417 0.783 1.000 0.857 CA 1.459 8 residues pruned to eliminate duplicates Z: 16 4.855 1.557 0.574 0.282 0.600 0.333 CB 1.090 16 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 7.642 1.741 0.132 0.603 1.000 0.875 O 1.243 9 residues pruned to eliminate duplicates Z: 7 2.159 1.318 0.176 0.553 0.667 0.500 CB 0.810 5 residues pruned to eliminate duplicates Z: 6 2.314 1.380 0.109 0.358 0.800 0.600 O 0.985 8 residues pruned to eliminate duplicates Z: 18 17.973 1.783 0.500 0.847 0.941 0.824 CB 1.286 12 residues pruned to eliminate duplicates Z: 12 14.535 1.666 0.773 0.814 0.909 0.636 CA 1.242 12 residues pruned to eliminate duplicates Z: 14 14.148 1.844 0.415 0.827 0.846 0.692 CB 1.339 14 residues pruned to eliminate duplicates Z: 12 11.111 1.901 0.684 0.458 0.818 0.545 CA 1.335 12 residues pruned to eliminate duplicates Z: 11 15.704 1.761 0.696 0.781 1.000 0.600 CA 1.298 11 residues pruned to eliminate duplicates Z: 14 13.129 1.740 0.580 0.689 1.000 0.615 CB 1.114 14 residues pruned to eliminate duplicates Z: 12 13.694 1.746 0.599 0.646 1.000 0.545 CB 1.290 12 residues pruned to eliminate duplicates Z: 10 12.381 1.754 0.755 0.740 0.889 0.556 CB 1.216 10 residues pruned to eliminate duplicates Z: 14 12.626 1.736 0.556 0.703 0.923 0.692 CB 1.167 14 residues pruned to eliminate duplicates Z: 14 9.849 1.693 0.551 0.666 0.846 0.462 CB 1.054 14 residues pruned to eliminate duplicates Z: 14 13.652 1.731 0.797 0.710 0.846 0.769 CB 1.189 14 residues pruned to eliminate duplicates Z: 16 10.750 1.616 0.651 0.672 0.867 0.467 CB 1.025 16 residues pruned to eliminate duplicates Z: 14 13.042 1.756 0.571 0.799 0.923 0.692 CB 1.094 14 residues pruned to eliminate duplicates Z: 24 20.794 1.922 0.413 0.693 0.913 0.783 CA 1.466 27 residues pruned to eliminate duplicates Z: 6 6.581 1.656 0.377 0.471 1.000 0.800 CA 1.329 Z: 22 25.112 1.997 0.527 0.711 1.000 0.810 CB 1.484 28 residues pruned to eliminate duplicates Z: 26 23.929 1.922 0.769 0.653 0.920 0.560 CB 1.327 26 residues pruned to eliminate duplicates Z: 25 24.774 1.921 0.781 0.639 0.917 0.542 CA 1.416 25 residues pruned to eliminate duplicates Z: 23 24.503 1.975 0.621 0.699 1.000 0.682 CA 1.360 23 residues pruned to eliminate duplicates Z: 17 20.133 1.977 0.518 0.714 0.938 0.688 CA 1.474 17 residues pruned to eliminate duplicates Z: 13 9.592 1.916 0.649 0.436 0.833 0.750 CA 1.123 13 residues pruned to eliminate duplicates Z: 21 21.186 1.940 0.695 0.604 0.900 0.750 CA 1.451 21 residues pruned to eliminate duplicates Z: 24 25.451 1.970 0.750 0.653 0.957 0.565 CA 1.395 24 residues pruned to eliminate duplicates Z: 15 27.318 2.009 0.728 0.910 1.000 0.643 CA 1.492 15 residues pruned to eliminate duplicates Z: 12 17.562 1.959 0.803 0.644 0.818 0.545 CB 1.601 12 residues pruned to eliminate duplicates Z: 23 28.212 2.017 0.736 0.705 0.955 0.727 CA 1.493 23 residues pruned to eliminate duplicates Z: 15 27.115 1.958 0.771 0.916 0.929 0.714 CA 1.589 15 residues pruned to eliminate duplicates Z: 15 21.155 2.030 0.590 0.840 0.857 0.500 CA 1.526 15 residues pruned to eliminate duplicates Z: 23 25.981 1.967 0.750 0.702 0.909 0.545 CA 1.472 23 residues pruned to eliminate duplicates Z: 24 25.594 1.930 0.837 0.631 0.957 0.478 CB 1.391 24 residues pruned to eliminate duplicates Z: 24 15.084 1.886 0.799 0.549 0.696 0.304 CB 1.271 24 residues pruned to eliminate duplicates Z: 14 23.165 1.992 0.848 0.761 1.000 0.769 CB 1.384 14 residues pruned to eliminate duplicates Z: 14 21.448 1.977 0.702 0.885 0.923 0.692 CB 1.383 14 residues pruned to eliminate duplicates Z: 14 18.383 2.009 0.686 0.748 0.846 0.846 CB 1.425 14 residues pruned to eliminate duplicates Z: 14 15.283 1.964 0.742 0.694 0.846 0.846 CB 1.227 14 residues pruned to eliminate duplicates Z: 14 17.006 2.007 0.700 0.696 0.923 0.615 CB 1.252 14 residues pruned to eliminate duplicates Z: 14 13.930 1.992 0.645 0.705 0.846 0.615 CB 1.157 14 residues pruned to eliminate duplicates Z: 14 15.481 1.946 0.838 0.706 0.846 0.692 CB 1.176 14 residues pruned to eliminate duplicates Z: 13 18.391 2.019 0.714 0.759 0.917 0.417 CB 1.330 13 residues pruned to eliminate duplicates Z: 15 20.681 1.960 0.776 0.719 1.000 0.643 CB 1.303 15 residues pruned to eliminate duplicates Z: 13 21.503 2.029 0.882 0.764 0.917 0.750 CB 1.402 15 residues pruned to eliminate duplicates Z: 13 27.575 2.030 1.004 0.843 1.000 0.500 CB 1.457 12 residues pruned to eliminate duplicates Z: 9 12.413 1.766 0.753 0.856 0.875 0.500 CA 1.195 8 residues pruned to eliminate duplicates Z: 10 10.875 1.742 0.789 0.813 0.889 0.667 CB 0.997 10 residues pruned to eliminate duplicates Z: 10 11.633 1.780 0.570 0.750 0.889 0.778 CB 1.249 10 residues pruned to eliminate duplicates Z: 11 8.824 1.737 0.453 0.670 0.800 0.700 CB 1.181 11 residues pruned to eliminate duplicates Z: 11 11.985 1.741 0.543 0.706 0.900 0.800 CB 1.300 11 residues pruned to eliminate duplicates Z: 10 13.571 1.734 0.813 0.759 0.889 0.667 CB 1.287 10 residues pruned to eliminate duplicates Z: 10 14.765 1.735 0.655 0.758 1.000 0.667 CB 1.363 9 residues pruned to eliminate duplicates Z: 10 11.061 1.680 0.620 0.691 1.000 0.667 CA 1.138 10 residues pruned to eliminate duplicates Z: 14 9.137 1.619 0.582 0.521 0.923 0.538 CB 1.051 14 residues pruned to eliminate duplicates Z: 10 10.819 1.755 0.520 0.689 0.889 0.444 CB 1.280 10 residues pruned to eliminate duplicates Z: 22 19.151 1.961 0.367 0.543 0.952 0.429 N 1.568 16 residues pruned to eliminate duplicates Z: 15 19.381 2.067 0.448 0.720 1.000 0.714 CA 1.419 15 residues pruned to eliminate duplicates Z: 22 18.352 1.983 0.371 0.578 0.857 0.381 CB 1.594 22 residues pruned to eliminate duplicates Z: 20 18.756 2.043 0.291 0.619 0.895 0.474 CB 1.629 20 residues pruned to eliminate duplicates Z: 31 17.477 1.864 0.325 0.561 0.867 0.567 CB 1.405 32 residues pruned to eliminate duplicates Z: 12 17.492 2.125 0.376 0.906 0.909 0.818 CA 1.411 12 residues pruned to eliminate duplicates Z: 22 18.221 1.923 0.404 0.619 0.952 0.524 CB 1.382 22 residues pruned to eliminate duplicates Z: 15 20.331 2.193 0.353 0.714 1.000 0.714 CA 1.509 15 residues pruned to eliminate duplicates Z: 22 17.775 1.914 0.433 0.542 1.000 0.667 CA 1.357 18 residues pruned to eliminate duplicates Z: 13 14.324 1.894 0.423 0.834 0.917 0.500 CA 1.254 13 residues pruned to eliminate duplicates Z: 20 24.275 2.062 0.550 0.654 0.947 0.474 CA 1.594 21 residues pruned to eliminate duplicates Z: 11 25.280 2.153 0.991 0.904 0.900 0.600 CA 1.476 11 residues pruned to eliminate duplicates Z: 24 16.677 1.888 0.494 0.525 0.870 0.522 CB 1.384 24 residues pruned to eliminate duplicates Z: 17 22.408 2.110 0.534 0.671 0.938 0.562 CB 1.576 17 residues pruned to eliminate duplicates Z: 17 21.087 2.071 0.771 0.687 0.938 0.250 CB 1.291 17 residues pruned to eliminate duplicates Z: 24 9.889 1.737 0.484 0.410 0.783 0.478 CB 1.123 11 residues pruned to eliminate duplicates Z: 17 27.453 2.007 0.713 0.791 1.000 0.562 CB 1.546 19 residues pruned to eliminate duplicates Z: 16 31.257 2.133 0.800 0.804 1.000 0.800 CB 1.613 16 residues pruned to eliminate duplicates Z: 19 25.773 1.935 0.905 0.664 0.944 0.556 CB 1.499 19 residues pruned to eliminate duplicates Z: 21 26.061 1.946 0.754 0.738 1.000 0.650 CB 1.379 21 residues pruned to eliminate duplicates Z: 20 25.851 1.955 0.684 0.741 1.000 0.684 CB 1.452 17 residues pruned to eliminate duplicates Z: 16 29.532 2.008 0.720 0.898 1.000 0.600 CB 1.579 16 residues pruned to eliminate duplicates Z: 21 28.148 1.957 1.038 0.734 1.000 0.650 CB 1.280 20 residues pruned to eliminate duplicates Z: 16 27.484 1.964 0.827 0.891 1.000 0.467 CB 1.422 16 residues pruned to eliminate duplicates Z: 18 21.700 2.008 0.754 0.720 0.941 0.588 CB 1.301 18 residues pruned to eliminate duplicates Z: 20 24.925 1.955 1.047 0.702 0.895 0.368 CB 1.329 20 residues pruned to eliminate duplicates Z: 18 19.787 2.010 0.822 0.701 0.882 0.647 CB 1.236 18 residues pruned to eliminate duplicates Z: 19 20.674 1.977 1.020 0.685 0.778 0.500 CB 1.323 19 residues pruned to eliminate duplicates Z: 17 25.637 2.069 0.834 0.736 0.938 0.625 CB 1.457 17 residues pruned to eliminate duplicates Z: 19 27.817 2.016 0.755 0.765 1.000 0.889 CB 1.465 19 residues pruned to eliminate duplicates Z: 21 23.034 1.965 0.774 0.729 0.950 0.800 CB 1.266 21 residues pruned to eliminate duplicates 6 1.761 1.082 0.328 0.256 0.800 0.600 CB 0.906 ? Z: 6 2.487 1.187 0.433 0.519 0.800 0.600 CA 0.802 Z: 18 16.998 1.722 0.453 0.850 1.000 0.765 CA 1.220 18 residues pruned to eliminate duplicates Z: 17 17.947 1.726 0.715 0.805 0.875 0.625 CA 1.327 17 residues pruned to eliminate duplicates Z: 16 14.583 1.764 0.575 0.693 0.867 0.533 CA 1.311 16 residues pruned to eliminate duplicates Z: 14 17.254 1.826 0.496 0.803 0.923 0.692 CA 1.457 14 residues pruned to eliminate duplicates Z: 14 20.684 1.855 0.551 0.877 1.000 0.769 CA 1.448 16 residues pruned to eliminate duplicates Z: 16 17.445 1.817 0.521 0.871 0.867 0.667 CA 1.372 14 residues pruned to eliminate duplicates Z: 15 21.274 1.786 0.649 0.839 1.000 0.714 CA 1.442 15 residues pruned to eliminate duplicates Z: 15 16.207 1.825 0.481 0.798 0.929 0.500 CA 1.330 15 residues pruned to eliminate duplicates Z: 14 17.450 1.812 0.453 0.861 1.000 0.769 CA 1.350 14 residues pruned to eliminate duplicates Z: 15 17.729 1.826 0.371 0.857 1.000 0.786 CA 1.395 15 residues pruned to eliminate duplicates Z: 15 15.552 1.773 0.494 0.721 0.929 0.643 CA 1.384 15 residues pruned to eliminate duplicates Z: 16 18.323 1.792 0.444 0.826 1.000 0.733 CA 1.379 18 residues pruned to eliminate duplicates Z: 17 19.315 1.738 0.562 0.882 1.000 0.688 CA 1.287 17 residues pruned to eliminate duplicates Z: 17 17.846 1.777 0.486 0.860 1.000 0.750 CA 1.242 16 residues pruned to eliminate duplicates Z: 17 18.853 1.751 0.631 0.893 1.000 0.688 CA 1.185 17 residues pruned to eliminate duplicates Z: 15 17.742 1.781 0.493 0.849 1.000 0.571 CA 1.322 15 residues pruned to eliminate duplicates Z: 18 18.029 1.724 0.550 0.820 1.000 0.765 CA 1.240 18 residues pruned to eliminate duplicates Z: 7 4.359 1.586 0.235 0.431 0.833 0.667 CA 1.172 7 residues pruned to eliminate duplicates Z: 15 12.968 1.919 0.427 0.428 0.929 0.643 CB 1.469 16 residues pruned to eliminate duplicates Z: 6 3.296 1.614 0.332 0.388 0.800 0.200 CB 0.965 6 residues pruned to eliminate duplicates Z: 17 11.161 1.827 0.342 0.356 0.938 0.500 CB 1.418 16 residues pruned to eliminate duplicates 7 1.973 1.524 -0.001 0.395 0.667 0.333 CB 0.887 ? 8 1.650 1.258 0.101 0.288 0.857 0.429 CB 0.667 ? Z: 16 11.911 1.592 0.461 0.702 0.933 0.733 CA 1.178 16 residues pruned to eliminate duplicates Z: 17 16.475 1.731 0.563 0.696 1.000 0.500 CA 1.274 17 residues pruned to eliminate duplicates Z: 9 14.538 1.854 0.818 0.517 1.000 0.500 CB 1.501 9 residues pruned to eliminate duplicates Z: 15 17.922 1.569 0.842 0.749 0.929 0.714 CA 1.429 15 residues pruned to eliminate duplicates Z: 17 19.019 1.744 0.794 0.658 0.938 0.562 CA 1.400 17 residues pruned to eliminate duplicates Z: 18 19.540 1.789 0.609 0.634 0.941 0.588 CB 1.542 16 residues pruned to eliminate duplicates Z: 13 15.906 1.685 0.778 0.766 0.917 0.583 CB 1.320 13 residues pruned to eliminate duplicates Z: 19 14.734 1.716 0.611 0.577 0.833 0.444 CA 1.399 19 residues pruned to eliminate duplicates Z: 15 15.814 1.742 0.733 0.646 0.929 0.500 CB 1.316 15 residues pruned to eliminate duplicates Z: 18 19.770 1.761 0.668 0.599 1.000 0.412 CA 1.486 18 residues pruned to eliminate duplicates Z: 12 14.878 1.720 0.611 0.774 0.909 0.545 N 1.398 12 residues pruned to eliminate duplicates Z: 18 17.941 1.735 0.917 0.600 0.882 0.353 CA 1.348 18 residues pruned to eliminate duplicates Z: 19 18.768 1.739 0.570 0.645 1.000 0.500 CB 1.415 19 residues pruned to eliminate duplicates Z: 18 17.072 1.741 0.768 0.587 0.882 0.412 CB 1.403 18 residues pruned to eliminate duplicates Z: 14 15.780 1.684 0.705 0.773 0.923 0.538 CB 1.297 14 residues pruned to eliminate duplicates Z: 15 9.773 1.803 0.717 0.268 0.857 0.500 CB 1.281 15 residues pruned to eliminate duplicates Z: 17 11.641 1.879 0.421 0.340 0.875 0.438 CB 1.483 16 residues pruned to eliminate duplicates Z: 6 7.409 1.572 1.095 0.367 1.000 0.600 O 1.161 6 residues pruned to eliminate duplicates Z: 17 10.059 1.876 0.379 0.267 0.812 0.500 CB 1.561 17 residues pruned to eliminate duplicates Z: 36 19.867 1.929 0.445 0.524 0.886 0.543 CB 1.328 33 residues pruned to eliminate duplicates Z: 7 5.868 1.561 0.371 0.554 0.833 0.500 CA 1.274 7 residues pruned to eliminate duplicates Z: 13 12.747 2.031 0.344 0.365 0.917 0.500 CB 1.702 13 residues pruned to eliminate duplicates Z: 16 10.197 1.846 0.321 0.368 0.933 0.533 CB 1.332 16 residues pruned to eliminate duplicates Z: 15 12.337 1.961 0.500 0.330 0.857 0.500 CB 1.575 15 residues pruned to eliminate duplicates Z: 17 10.255 1.820 0.446 0.317 0.875 0.375 CB 1.363 17 residues pruned to eliminate duplicates Z: 15 9.750 1.907 0.420 0.358 0.786 0.571 CB 1.428 15 residues pruned to eliminate duplicates Z: 14 12.672 1.985 0.375 0.402 0.923 0.615 CA 1.547 14 residues pruned to eliminate duplicates Z: 10 13.667 1.655 0.937 0.855 0.889 0.556 CB 1.180 10 residues pruned to eliminate duplicates Z: 12 16.463 1.681 0.960 0.749 0.909 0.545 CA 1.327 11 residues pruned to eliminate duplicates Z: 11 20.541 1.716 1.106 0.895 1.000 0.400 CA 1.289 12 residues pruned to eliminate duplicates Z: 11 20.946 1.722 1.103 0.902 1.000 0.700 CA 1.305 11 residues pruned to eliminate duplicates Z: 9 16.879 1.715 1.095 0.877 1.000 0.750 CA 1.207 9 residues pruned to eliminate duplicates Z: 11 17.493 1.709 0.763 0.807 1.000 0.800 CA 1.405 11 residues pruned to eliminate duplicates Z: 7 9.539 1.665 0.989 0.570 0.833 0.667 CB 1.319 7 residues pruned to eliminate duplicates Z: 8 10.601 1.664 0.857 0.624 0.857 0.714 CA 1.345 8 residues pruned to eliminate duplicates Z: 7 17.228 1.789 1.315 0.724 1.000 0.333 CA 1.387 7 residues pruned to eliminate duplicates Z: 11 10.881 1.670 0.345 0.812 1.000 0.800 CA 1.168 11 residues pruned to eliminate duplicates Z: 8 4.242 1.462 0.222 0.485 0.857 0.286 CA 1.063 7 residues pruned to eliminate duplicates Z: 18 16.919 1.685 0.501 0.899 0.941 0.765 CA 1.233 19 residues pruned to eliminate duplicates Z: 16 16.210 1.774 0.404 0.904 0.933 0.733 CA 1.283 16 residues pruned to eliminate duplicates Z: 13 22.541 1.930 0.762 0.935 1.000 0.750 CA 1.333 13 residues pruned to eliminate duplicates Z: 12 21.866 1.942 0.669 0.934 1.000 1.000 CA 1.418 14 residues pruned to eliminate duplicates Z: 15 17.801 1.767 0.754 0.892 0.929 0.857 CA 1.188 15 residues pruned to eliminate duplicates Z: 13 14.566 1.828 0.524 0.842 0.917 0.833 CA 1.227 13 residues pruned to eliminate duplicates Z: 13 17.957 1.848 0.689 0.837 0.917 0.667 CA 1.356 13 residues pruned to eliminate duplicates Z: 13 20.902 1.946 0.624 0.836 1.000 0.833 CA 1.429 13 residues pruned to eliminate duplicates Z: 15 17.318 1.803 0.606 0.829 0.857 0.714 CA 1.403 15 residues pruned to eliminate duplicates Z: 13 22.546 1.923 0.759 0.891 1.000 0.917 CA 1.383 13 residues pruned to eliminate duplicates Z: 15 14.173 1.808 0.564 0.785 0.786 0.643 CA 1.327 15 residues pruned to eliminate duplicates Z: 37 40.810 2.100 0.694 0.800 0.917 0.833 CA 1.605 36 residues pruned to eliminate duplicates Z: 26 37.070 2.104 0.608 0.891 1.000 0.880 CB 1.575 26 residues pruned to eliminate duplicates Z: 28 30.528 2.099 0.699 0.713 0.889 0.815 CA 1.528 28 residues pruned to eliminate duplicates Z: 25 31.327 2.061 0.623 0.778 0.917 0.667 N 1.632 25 residues pruned to eliminate duplicates Z: 25 43.140 2.166 0.811 0.896 1.000 0.958 CA 1.608 25 residues pruned to eliminate duplicates Z: 26 39.923 2.154 0.771 0.863 1.000 0.760 CB 1.535 26 residues pruned to eliminate duplicates Z: 24 35.277 2.123 0.727 0.834 0.957 0.870 CB 1.573 24 residues pruned to eliminate duplicates Z: 24 49.221 2.214 1.074 0.871 1.000 0.870 CA 1.631 24 residues pruned to eliminate duplicates Z: 25 47.840 2.164 0.962 0.902 1.000 0.667 CA 1.640 25 residues pruned to eliminate duplicates Z: 25 48.061 2.183 1.018 0.901 0.958 0.625 CA 1.658 25 residues pruned to eliminate duplicates Z: 22 45.168 2.184 0.975 0.876 1.000 0.619 CA 1.660 22 residues pruned to eliminate duplicates Z: 27 41.080 2.123 0.936 0.832 0.923 0.615 CB 1.594 27 residues pruned to eliminate duplicates Z: 23 49.462 2.243 1.098 0.898 1.000 0.682 CB 1.603 23 residues pruned to eliminate duplicates Z: 36 44.132 2.090 0.916 0.837 0.914 0.743 CB 1.524 36 residues pruned to eliminate duplicates Z: 24 39.532 2.146 1.136 0.733 0.913 0.565 CB 1.597 24 residues pruned to eliminate duplicates Z: 38 39.188 2.026 0.755 0.795 0.946 0.865 CA 1.479 38 residues pruned to eliminate duplicates Z: 25 44.996 2.167 0.942 0.896 1.000 0.708 CB 1.563 25 residues pruned to eliminate duplicates Z: 22 47.528 2.247 1.262 0.816 0.952 0.619 CB 1.628 22 residues pruned to eliminate duplicates Z: 22 50.731 2.255 1.218 0.896 0.952 0.762 CA 1.665 22 residues pruned to eliminate duplicates Z: 23 53.627 2.246 1.201 0.897 1.000 0.636 CB 1.656 23 residues pruned to eliminate duplicates Z: 26 45.817 2.147 1.129 0.854 1.000 0.520 CB 1.480 26 residues pruned to eliminate duplicates Z: 26 47.349 2.115 1.127 0.858 1.000 0.520 CB 1.550 26 residues pruned to eliminate duplicates Z: 38 36.365 1.932 0.957 0.738 0.892 0.649 CA 1.432 38 residues pruned to eliminate duplicates Z: 26 47.488 2.152 1.245 0.869 0.920 0.440 CB 1.561 26 residues pruned to eliminate duplicates Z: 27 49.793 2.081 1.239 0.869 1.000 0.615 CB 1.531 27 residues pruned to eliminate duplicates Z: 26 44.371 2.115 1.177 0.889 0.960 0.400 CB 1.446 26 residues pruned to eliminate duplicates Z: 8 6.958 1.588 0.366 0.723 0.857 0.429 CB 1.156 7 residues pruned to eliminate duplicates Z: 6 3.385 1.589 -0.081 0.756 0.800 0.600 CB 1.032 6 residues pruned to eliminate duplicates Z: 11 6.034 1.638 0.372 0.376 0.800 0.300 CB 1.211 6 residues pruned to eliminate duplicates Z: 9 5.588 1.422 -0.044 0.760 1.000 0.625 CB 1.153 8 residues pruned to eliminate duplicates Z: 7 4.149 1.539 0.242 0.561 0.833 0.500 N 1.003 7 residues pruned to eliminate duplicates Z: 9 7.551 1.609 0.506 0.548 0.875 0.500 CB 1.201 11 residues pruned to eliminate duplicates Z: 7 5.332 1.615 0.470 0.691 0.833 0.667 CB 0.924 7 residues pruned to eliminate duplicates Z: 31 11.662 1.665 0.561 0.410 0.800 0.267 CB 1.125 28 residues pruned to eliminate duplicates Z: 6 7.620 1.671 0.593 0.822 1.000 0.800 CB 0.969 6 residues pruned to eliminate duplicates Z: 9 4.090 1.489 0.357 0.500 0.750 0.500 CA 0.954 9 residues pruned to eliminate duplicates Z: 7 5.266 1.586 0.402 0.679 0.833 0.667 CB 0.985 7 residues pruned to eliminate duplicates Z: 7 4.820 1.584 0.490 0.629 0.833 0.500 CA 0.886 7 residues pruned to eliminate duplicates Z: 16 6.898 1.605 0.523 0.564 0.800 0.533 CB 0.856 16 residues pruned to eliminate duplicates Z: 13 14.533 1.813 0.744 0.729 0.833 0.417 CB 1.296 28 residues pruned to eliminate duplicates Z: 11 16.137 1.662 0.786 0.887 1.000 0.800 CA 1.240 11 residues pruned to eliminate duplicates Z: 14 13.949 1.822 0.670 0.738 0.923 0.615 CB 1.113 14 residues pruned to eliminate duplicates Z: 17 12.019 1.690 0.528 0.631 0.875 0.438 CB 1.176 17 residues pruned to eliminate duplicates Z: 14 13.356 1.668 0.714 0.653 0.846 0.538 CB 1.329 14 residues pruned to eliminate duplicates Z: 13 9.980 1.767 0.534 0.573 0.750 0.583 CB 1.320 13 residues pruned to eliminate duplicates Z: 12 11.496 1.806 0.540 0.653 0.909 0.455 CB 1.189 12 residues pruned to eliminate duplicates Z: 13 9.872 1.812 0.644 0.637 0.833 0.667 CB 1.009 13 residues pruned to eliminate duplicates Z: 21 12.808 1.710 0.565 0.716 0.900 0.550 CB 0.979 14 residues pruned to eliminate duplicates Z: 11 15.169 1.745 0.764 0.721 1.000 0.700 CB 1.276 11 residues pruned to eliminate duplicates Z: 30 13.808 1.650 0.533 0.530 0.862 0.345 CB 1.143 30 residues pruned to eliminate duplicates Z: 16 10.287 1.779 0.553 0.526 0.800 0.600 CB 1.172 16 residues pruned to eliminate duplicates Z: 23 12.999 1.765 0.470 0.467 0.818 0.409 CB 1.350 23 residues pruned to eliminate duplicates Z: 25 14.328 1.731 0.544 0.433 0.917 0.458 CB 1.279 24 residues pruned to eliminate duplicates Z: 7 3.466 1.664 0.356 0.584 0.667 0.500 O 0.868 7 residues pruned to eliminate duplicates Z: 19 11.751 1.833 0.316 0.505 0.889 0.444 CB 1.285 19 residues pruned to eliminate duplicates Z: 19 12.718 1.830 0.567 0.506 0.833 0.444 CB 1.247 20 residues pruned to eliminate duplicates Z: 6 4.627 1.616 0.374 0.473 1.000 0.400 N 0.958 6 residues pruned to eliminate duplicates Z: 13 7.789 1.973 0.088 0.530 0.917 0.333 CB 1.110 13 residues pruned to eliminate duplicates Z: 16 6.878 1.850 0.213 0.514 0.733 0.467 CB 1.064 16 residues pruned to eliminate duplicates Z: 20 11.222 1.785 0.376 0.513 0.895 0.368 CB 1.157 20 residues pruned to eliminate duplicates Z: 8 2.525 1.504 0.523 0.358 0.714 0.143 CB 0.680 Z: 7 2.895 1.532 0.271 0.342 0.667 0.333 N 1.082 7 residues pruned to eliminate duplicates Z: 21 18.933 1.976 0.547 0.419 0.950 0.650 CA 1.585 21 residues pruned to eliminate duplicates Z: 35 16.600 1.876 0.417 0.434 0.882 0.500 CB 1.299 43 residues pruned to eliminate duplicates Z: 39 17.727 1.905 0.476 0.404 0.842 0.500 CB 1.344 39 residues pruned to eliminate duplicates Z: 37 20.249 1.930 0.522 0.439 0.889 0.472 CB 1.377 37 residues pruned to eliminate duplicates Z: 36 18.990 1.907 0.443 0.478 0.914 0.457 CB 1.305 36 residues pruned to eliminate duplicates Z: 37 21.335 1.898 0.500 0.464 0.944 0.528 CB 1.371 37 residues pruned to eliminate duplicates Z: 37 20.440 1.893 0.587 0.436 0.917 0.472 CB 1.321 37 residues pruned to eliminate duplicates Z: 23 24.237 1.912 0.809 0.600 0.955 0.773 CA 1.422 23 residues pruned to eliminate duplicates Z: 26 17.832 1.935 0.534 0.438 0.920 0.600 CB 1.392 26 residues pruned to eliminate duplicates Z: 26 27.092 1.983 0.817 0.581 0.960 0.520 CB 1.450 26 residues pruned to eliminate duplicates Z: 29 24.206 1.911 0.610 0.586 0.929 0.750 CA 1.474 29 residues pruned to eliminate duplicates Z: 43 24.708 1.905 0.668 0.540 0.857 0.452 CB 1.346 43 residues pruned to eliminate duplicates Z: 33 22.235 1.875 0.594 0.517 0.906 0.656 CA 1.427 33 residues pruned to eliminate duplicates Z: 48 25.434 1.888 0.617 0.489 0.851 0.489 CB 1.444 52 residues pruned to eliminate duplicates Z: 15 27.088 2.032 0.840 0.907 0.929 0.786 CA 1.483 15 residues pruned to eliminate duplicates Z: 31 22.643 1.898 0.589 0.554 0.933 0.600 CA 1.394 31 residues pruned to eliminate duplicates Z: 43 20.846 1.882 0.555 0.473 0.857 0.524 CB 1.318 43 residues pruned to eliminate duplicates Z: 15 27.956 1.995 0.996 0.938 0.929 0.857 CA 1.405 15 residues pruned to eliminate duplicates Z: 13 28.029 2.066 0.937 0.838 1.000 0.917 CA 1.512 13 residues pruned to eliminate duplicates Z: 46 24.355 1.912 0.588 0.527 0.889 0.622 CB 1.310 46 residues pruned to eliminate duplicates Z: 47 26.521 1.903 0.549 0.547 0.913 0.609 CA 1.388 51 residues pruned to eliminate duplicates Z: 9 9.893 1.849 0.485 0.555 0.875 0.875 CA 1.380 9 residues pruned to eliminate duplicates Z: 13 7.257 1.873 0.314 0.376 0.750 0.583 CB 1.296 13 residues pruned to eliminate duplicates Z: 19 11.403 1.793 0.585 0.428 0.833 0.444 CB 1.223 24 residues pruned to eliminate duplicates Z: 7 5.209 1.504 0.457 0.675 0.833 0.667 CA 0.990 7 residues pruned to eliminate duplicates Z: 14 9.629 1.663 0.328 0.574 0.923 0.769 CB 1.220 14 residues pruned to eliminate duplicates Z: 13 9.409 1.709 0.541 0.475 0.750 0.333 CB 1.412 7 residues pruned to eliminate duplicates Z: 11 7.275 1.656 0.249 0.689 0.900 0.900 CA 1.039 11 residues pruned to eliminate duplicates Z: 19 13.401 1.841 0.395 0.538 0.889 0.389 CA 1.334 24 residues pruned to eliminate duplicates Z: 12 12.382 1.465 0.612 0.892 1.000 0.818 CB 1.135 12 residues pruned to eliminate duplicates Z: 8 9.853 1.605 0.730 0.616 0.857 0.429 N 1.403 8 residues pruned to eliminate duplicates Z: 7 4.267 1.580 0.558 0.454 0.667 0.500 CB 1.112 7 residues pruned to eliminate duplicates 6 1.851 1.487 0.247 0.346 0.600 0.200 CB 0.879 ? Z: 42 25.697 2.049 0.363 0.536 0.951 0.561 CB 1.459 42 residues pruned to eliminate duplicates Z: 28 24.254 2.052 0.507 0.586 0.963 0.704 CA 1.443 28 residues pruned to eliminate duplicates Z: 7 9.012 2.148 0.163 0.352 1.000 0.833 N 1.728 7 residues pruned to eliminate duplicates Z: 36 26.685 1.945 0.619 0.545 0.943 0.686 CB 1.454 36 residues pruned to eliminate duplicates Z: 35 23.856 2.037 0.399 0.495 0.971 0.441 CB 1.487 35 residues pruned to eliminate duplicates Z: 39 21.756 2.028 0.432 0.461 0.895 0.579 CB 1.413 34 residues pruned to eliminate duplicates Z: 6 6.938 1.817 0.801 0.282 1.000 0.600 CB 1.213 6 residues pruned to eliminate duplicates Z: 25 23.995 2.095 0.551 0.596 0.917 0.750 CB 1.500 25 residues pruned to eliminate duplicates Z: 40 26.598 2.000 0.630 0.456 0.949 0.615 CB 1.441 40 residues pruned to eliminate duplicates Z: 41 28.585 2.083 0.529 0.519 0.950 0.650 CB 1.466 41 residues pruned to eliminate duplicates Z: 25 24.504 2.102 0.624 0.516 1.000 0.667 CB 1.442 25 residues pruned to eliminate duplicates Z: 40 28.268 2.071 0.513 0.510 0.949 0.615 CB 1.507 40 residues pruned to eliminate duplicates Z: 28 20.460 2.031 0.604 0.509 0.889 0.519 CB 1.347 28 residues pruned to eliminate duplicates Z: 41 28.531 2.091 0.504 0.522 0.975 0.525 CB 1.439 41 residues pruned to eliminate duplicates Z: 35 23.829 2.066 0.518 0.482 0.941 0.588 CB 1.410 35 residues pruned to eliminate duplicates Z: 40 23.947 2.013 0.605 0.429 0.897 0.615 CB 1.424 40 residues pruned to eliminate duplicates Z: 30 28.381 2.028 0.822 0.562 0.966 0.655 CB 1.391 30 residues pruned to eliminate duplicates Z: 40 26.065 2.021 0.641 0.434 0.949 0.538 CB 1.421 40 residues pruned to eliminate duplicates Z: 27 26.412 2.067 0.774 0.558 0.962 0.846 CB 1.389 27 residues pruned to eliminate duplicates Z: 27 25.003 2.035 0.795 0.476 1.000 0.654 CB 1.376 27 residues pruned to eliminate duplicates Z: 42 26.614 2.082 0.520 0.519 0.951 0.512 CB 1.355 42 residues pruned to eliminate duplicates Z: 43 24.835 1.991 0.516 0.498 0.929 0.571 CB 1.370 43 residues pruned to eliminate duplicates Z: 44 23.142 1.944 0.518 0.495 0.907 0.535 CB 1.326 44 residues pruned to eliminate duplicates Z: 30 19.457 1.997 0.599 0.501 0.862 0.483 CB 1.311 30 residues pruned to eliminate duplicates Z: 47 23.628 1.997 0.595 0.430 0.891 0.435 CB 1.320 47 residues pruned to eliminate duplicates Z: 41 24.090 2.000 0.466 0.466 0.925 0.575 CB 1.455 41 residues pruned to eliminate duplicates Z: 43 23.095 1.956 0.449 0.459 0.929 0.524 CB 1.412 43 residues pruned to eliminate duplicates Z: 41 28.368 2.049 0.509 0.542 0.950 0.500 CB 1.465 41 residues pruned to eliminate duplicates Z: 36 25.674 2.058 0.428 0.541 1.000 0.486 CB 1.419 36 residues pruned to eliminate duplicates Z: 41 28.751 2.067 0.638 0.530 0.950 0.450 CB 1.373 41 residues pruned to eliminate duplicates Z: 52 28.042 2.016 0.542 0.539 0.922 0.627 CB 1.319 53 residues pruned to eliminate duplicates Z: 9 12.235 1.881 0.476 0.740 1.000 0.625 N 1.257 9 residues pruned to eliminate duplicates Z: 40 26.124 2.052 0.571 0.479 0.923 0.590 CB 1.435 40 residues pruned to eliminate duplicates Z: 44 26.606 2.014 0.568 0.530 0.907 0.488 CB 1.376 44 residues pruned to eliminate duplicates Z: 7 4.575 2.013 0.188 0.545 0.833 0.333 CB 0.897 7 residues pruned to eliminate duplicates Z: 8 9.565 2.108 0.247 0.596 0.857 0.429 CB 1.464 8 residues pruned to eliminate duplicates Z: 8 8.337 2.045 0.011 0.695 0.857 0.286 CB 1.488 8 residues pruned to eliminate duplicates Z: 23 18.477 1.958 0.491 0.630 0.955 0.409 CB 1.251 23 residues pruned to eliminate duplicates Z: 48 29.095 2.040 0.630 0.511 0.936 0.553 CB 1.348 48 residues pruned to eliminate duplicates Z: 8 7.503 1.838 0.939 0.605 0.857 0.571 CB 0.840 8 residues pruned to eliminate duplicates Z: 8 8.435 1.823 1.270 0.647 0.714 0.429 CB 0.941 8 residues pruned to eliminate duplicates Z: 10 10.530 1.938 0.889 0.655 1.000 0.667 CB 0.830 10 residues pruned to eliminate duplicates Z: 50 19.572 1.990 0.436 0.450 0.837 0.408 CB 1.231 50 residues pruned to eliminate duplicates Z: 9 9.565 1.885 0.677 0.617 0.875 0.625 CB 1.094 9 residues pruned to eliminate duplicates Z: 25 12.674 1.856 0.201 0.509 1.000 0.500 CB 1.151 25 residues pruned to eliminate duplicates Z: 47 17.367 1.894 0.460 0.474 0.804 0.478 CB 1.182 54 residues pruned to eliminate duplicates Z: 10 6.712 1.790 0.517 0.728 1.000 0.667 CB 0.671 10 residues pruned to eliminate duplicates Z: 10 6.765 1.825 0.106 0.344 0.889 0.444 CB 1.489 10 residues pruned to eliminate duplicates Z: 23 13.439 1.848 0.392 0.491 0.909 0.591 CB 1.236 23 residues pruned to eliminate duplicates Z: 15 13.661 1.868 0.603 0.566 0.929 0.714 CB 1.231 15 residues pruned to eliminate duplicates Z: 23 13.881 1.857 0.249 0.472 1.000 0.545 CB 1.312 23 residues pruned to eliminate duplicates Z: 17 10.374 1.848 0.336 0.324 0.875 0.312 CB 1.457 17 residues pruned to eliminate duplicates Z: 22 13.669 1.896 0.254 0.469 0.905 0.524 CB 1.432 22 residues pruned to eliminate duplicates Z: 19 8.834 1.792 0.327 0.277 0.889 0.389 CB 1.269 19 residues pruned to eliminate duplicates Z: 13 4.089 1.737 0.147 0.130 0.750 0.250 CB 1.253 13 residues pruned to eliminate duplicates Z: 21 12.999 1.833 0.312 0.342 0.950 0.600 CB 1.511 21 residues pruned to eliminate duplicates Z: 16 9.535 1.873 0.277 0.319 0.867 0.467 CB 1.450 16 residues pruned to eliminate duplicates Z: 10 5.835 1.833 0.210 0.274 0.778 0.444 CB 1.456 10 residues pruned to eliminate duplicates Z: 10 6.612 1.807 0.197 0.375 0.778 0.444 O 1.496 10 residues pruned to eliminate duplicates Z: 25 16.500 1.817 0.537 0.458 0.958 0.500 CB 1.313 25 residues pruned to eliminate duplicates Z: 21 12.216 1.722 0.482 0.432 0.900 0.500 CB 1.275 21 residues pruned to eliminate duplicates Z: 12 9.266 1.787 0.400 0.380 1.000 0.455 CB 1.269 12 residues pruned to eliminate duplicates Z: 16 12.573 1.799 0.566 0.342 1.000 0.267 CB 1.368 16 residues pruned to eliminate duplicates Z: 47 23.479 1.878 0.649 0.457 0.891 0.500 CB 1.311 47 residues pruned to eliminate duplicates Z: 31 15.705 1.877 0.657 0.484 0.833 0.500 CB 1.124 31 residues pruned to eliminate duplicates Z: 29 17.791 1.927 0.516 0.516 0.857 0.536 CB 1.322 29 residues pruned to eliminate duplicates Z: 29 12.857 1.856 0.494 0.472 0.821 0.571 CB 1.098 29 residues pruned to eliminate duplicates Z: 27 17.124 1.953 0.505 0.524 0.923 0.615 CB 1.209 27 residues pruned to eliminate duplicates Z: 33 17.536 1.792 0.702 0.507 0.906 0.500 CB 1.113 33 residues pruned to eliminate duplicates Z: 22 17.716 1.974 0.579 0.648 0.810 0.619 CB 1.335 22 residues pruned to eliminate duplicates Z: 17 20.237 2.046 0.539 0.759 0.938 0.625 CB 1.361 17 residues pruned to eliminate duplicates Z: 25 15.415 1.965 0.453 0.588 0.833 0.542 CB 1.215 25 residues pruned to eliminate duplicates Z: 21 18.557 1.936 0.647 0.652 0.900 0.600 CB 1.255 21 residues pruned to eliminate duplicates Z: 26 20.993 1.983 0.704 0.574 0.880 0.520 CB 1.315 26 residues pruned to eliminate duplicates Z: 21 20.214 2.017 0.651 0.682 0.950 0.600 CB 1.208 21 residues pruned to eliminate duplicates Z: 31 22.615 1.861 0.801 0.564 0.933 0.567 CB 1.240 31 residues pruned to eliminate duplicates Z: 27 17.447 1.931 0.657 0.526 0.923 0.423 CB 1.129 27 residues pruned to eliminate duplicates Z: 29 18.597 1.875 0.653 0.541 0.857 0.500 CB 1.270 29 residues pruned to eliminate duplicates Z: 22 19.453 1.937 0.662 0.530 0.952 0.524 CB 1.344 22 residues pruned to eliminate duplicates Z: 27 20.982 1.844 0.894 0.465 0.885 0.346 CB 1.380 27 residues pruned to eliminate duplicates Z: 22 18.403 1.917 0.719 0.541 0.952 0.381 CB 1.229 22 residues pruned to eliminate duplicates Z: 29 20.365 1.869 0.655 0.518 0.964 0.429 CB 1.268 29 residues pruned to eliminate duplicates Z: 27 15.282 1.810 0.517 0.421 0.885 0.385 CB 1.339 27 residues pruned to eliminate duplicates Z: 23 17.503 1.914 0.783 0.481 0.818 0.409 CB 1.362 23 residues pruned to eliminate duplicates Z: 22 17.384 1.948 0.642 0.490 0.857 0.476 CB 1.398 22 residues pruned to eliminate duplicates Z: 30 26.134 1.875 0.910 0.530 0.931 0.276 CB 1.413 30 residues pruned to eliminate duplicates Z: 28 24.530 1.962 0.771 0.569 0.963 0.481 CB 1.320 28 residues pruned to eliminate duplicates Z: 29 22.487 1.936 0.683 0.553 0.893 0.643 CB 1.387 29 residues pruned to eliminate duplicates Z: 28 21.966 1.934 0.696 0.561 0.926 0.444 CB 1.312 28 residues pruned to eliminate duplicates Z: 29 21.797 1.887 0.738 0.540 0.929 0.607 CB 1.301 29 residues pruned to eliminate duplicates Z: 23 18.156 1.905 0.821 0.463 0.864 0.545 CB 1.342 23 residues pruned to eliminate duplicates Z: 39 20.786 1.842 0.476 0.481 0.921 0.500 CB 1.373 39 residues pruned to eliminate duplicates Z: 40 21.917 1.918 0.440 0.498 0.897 0.538 CB 1.420 40 residues pruned to eliminate duplicates Z: 15 7.693 1.712 0.138 0.379 0.857 0.500 CB 1.400 15 residues pruned to eliminate duplicates Z: 29 10.580 1.716 0.176 0.366 0.857 0.464 CB 1.334 17 residues pruned to eliminate duplicates Z: 12 7.789 1.544 0.377 0.575 0.909 0.636 N 1.130 12 residues pruned to eliminate duplicates Z: 16 9.751 1.803 0.224 0.436 0.867 0.533 CA 1.406 16 residues pruned to eliminate duplicates Z: 13 8.533 1.928 0.008 0.439 0.917 0.583 CB 1.473 13 residues pruned to eliminate duplicates Z: 16 13.044 1.856 0.260 0.614 1.000 0.733 CB 1.293 16 residues pruned to eliminate duplicates Z: 25 13.316 1.779 0.361 0.442 0.875 0.500 CB 1.362 25 residues pruned to eliminate duplicates Z: 27 11.744 1.719 0.345 0.430 0.808 0.538 CB 1.327 27 residues pruned to eliminate duplicates Z: 25 11.742 1.695 0.350 0.444 0.917 0.667 CB 1.210 25 residues pruned to eliminate duplicates Z: 23 11.432 1.792 0.276 0.434 0.864 0.636 CB 1.321 23 residues pruned to eliminate duplicates Z: 18 12.551 1.814 0.318 0.557 0.941 0.588 CB 1.280 18 residues pruned to eliminate duplicates Z: 11 9.241 1.692 0.496 0.411 1.000 0.600 CB 1.267 11 residues pruned to eliminate duplicates Z: 29 15.238 1.745 0.335 0.442 0.964 0.607 CB 1.361 29 residues pruned to eliminate duplicates Z: 6 3.517 1.491 0.527 0.474 0.800 0.600 N 0.887 6 residues pruned to eliminate duplicates Z: 10 5.303 1.636 0.359 0.247 0.889 0.222 N 1.198 11 residues pruned to eliminate duplicates Z: 9 16.715 2.070 0.632 0.625 1.000 0.625 CA 1.554 11 residues pruned to eliminate duplicates Z: 10 13.646 1.986 0.498 0.602 1.000 0.556 CB 1.388 10 residues pruned to eliminate duplicates Z: 13 15.450 1.973 0.786 0.465 0.917 0.417 CB 1.431 12 residues pruned to eliminate duplicates Z: 8 14.732 2.001 0.624 0.713 1.000 0.571 CA 1.412 9 residues pruned to eliminate duplicates Z: 9 13.191 1.936 0.923 0.759 0.750 0.500 CA 1.326 8 residues pruned to eliminate duplicates Z: 10 12.966 1.690 0.969 0.745 0.889 0.556 CB 1.173 10 residues pruned to eliminate duplicates Z: 10 13.302 2.053 0.653 0.458 0.889 0.333 CB 1.535 10 residues pruned to eliminate duplicates Z: 10 14.825 2.094 0.778 0.467 0.889 0.444 CB 1.544 10 residues pruned to eliminate duplicates Z: 18 11.518 1.827 0.740 0.390 0.882 0.412 CB 1.119 18 residues pruned to eliminate duplicates Z: 36 23.724 1.926 0.491 0.588 0.914 0.657 CB 1.404 35 residues pruned to eliminate duplicates Z: 20 13.142 1.837 0.307 0.904 0.789 0.789 CB 1.133 20 residues pruned to eliminate duplicates Z: 49 26.231 2.011 0.393 0.582 0.938 0.708 CB 1.333 67 residues pruned to eliminate duplicates Z: 20 19.857 1.900 0.543 0.874 0.947 0.684 CB 1.193 20 residues pruned to eliminate duplicates Z: 18 26.741 2.025 0.790 0.844 1.000 0.882 CB 1.331 20 residues pruned to eliminate duplicates Z: 18 21.763 2.028 0.461 0.907 1.000 0.765 CB 1.266 17 residues pruned to eliminate duplicates Z: 19 21.216 1.992 0.536 0.848 0.944 0.722 CB 1.284 18 residues pruned to eliminate duplicates Z: 18 29.406 2.010 0.973 0.917 1.000 0.706 CB 1.269 19 residues pruned to eliminate duplicates Z: 19 22.261 1.920 0.905 0.914 0.944 0.722 CB 1.074 19 residues pruned to eliminate duplicates Z: 18 23.321 2.043 0.977 0.818 0.882 0.765 CB 1.204 18 residues pruned to eliminate duplicates Z: 19 23.187 2.024 1.038 0.808 0.944 0.556 CB 1.072 19 residues pruned to eliminate duplicates Z: 18 26.011 2.007 0.949 0.844 1.000 0.529 CB 1.201 18 residues pruned to eliminate duplicates Z: 19 22.864 2.004 0.752 0.804 0.944 0.778 CB 1.247 19 residues pruned to eliminate duplicates Z: 18 26.783 1.991 0.826 0.855 1.000 0.588 CB 1.318 18 residues pruned to eliminate duplicates Z: 18 26.504 2.024 0.927 0.860 0.941 0.941 CB 1.287 18 residues pruned to eliminate duplicates Z: 18 28.020 2.019 1.015 0.858 0.941 0.706 CB 1.306 18 residues pruned to eliminate duplicates Z: 23 25.314 1.947 0.985 0.720 0.909 0.727 CB 1.259 19 residues pruned to eliminate duplicates Z: 17 26.478 2.064 0.955 0.846 0.938 0.875 CB 1.300 17 residues pruned to eliminate duplicates Z: 21 19.821 1.912 0.749 0.788 0.900 0.700 CB 1.144 21 residues pruned to eliminate duplicates Z: 19 24.439 1.982 1.088 0.818 0.944 0.278 CB 1.118 19 residues pruned to eliminate duplicates Z: 57 29.463 1.994 0.578 0.598 0.911 0.732 CB 1.251 57 residues pruned to eliminate duplicates Z: 38 19.519 2.014 0.505 0.482 0.811 0.649 CB 1.329 38 residues pruned to eliminate duplicates Z: 31 23.524 2.053 0.533 0.561 0.967 0.633 CB 1.331 31 residues pruned to eliminate duplicates Z: 33 20.383 2.034 0.476 0.522 0.938 0.594 CB 1.253 33 residues pruned to eliminate duplicates Z: 48 28.119 2.048 0.544 0.638 0.936 0.723 CB 1.217 48 residues pruned to eliminate duplicates Z: 32 21.881 2.099 0.465 0.521 0.935 0.742 CB 1.339 32 residues pruned to eliminate duplicates Z: 49 31.005 2.068 0.606 0.611 0.917 0.688 CB 1.323 49 residues pruned to eliminate duplicates Z: 29 20.760 2.081 0.466 0.586 0.893 0.607 CB 1.326 29 residues pruned to eliminate duplicates Z: 40 19.535 2.001 0.345 0.473 0.897 0.667 CB 1.330 40 residues pruned to eliminate duplicates Z: 30 20.663 2.100 0.469 0.564 0.862 0.690 CB 1.355 30 residues pruned to eliminate duplicates Z: 50 28.073 2.008 0.704 0.616 0.918 0.633 CB 1.144 50 residues pruned to eliminate duplicates Z: 40 19.573 1.951 0.421 0.484 0.923 0.641 CB 1.244 40 residues pruned to eliminate duplicates Z: 49 18.220 1.885 0.478 0.496 0.812 0.562 CB 1.166 49 residues pruned to eliminate duplicates Z: 32 19.589 2.065 0.379 0.514 0.935 0.677 CB 1.302 32 residues pruned to eliminate duplicates Z: 34 18.240 2.046 0.270 0.493 0.879 0.667 CB 1.400 34 residues pruned to eliminate duplicates Z: 30 21.407 2.084 0.361 0.513 0.966 0.621 CB 1.434 30 residues pruned to eliminate duplicates Z: 32 18.877 2.024 0.613 0.549 0.871 0.677 CB 1.137 32 residues pruned to eliminate duplicates Z: 36 17.904 1.992 0.402 0.493 0.886 0.571 CB 1.233 36 residues pruned to eliminate duplicates Z: 43 19.471 1.935 0.493 0.466 0.857 0.690 CB 1.256 43 residues pruned to eliminate duplicates Z: 34 19.655 2.007 0.428 0.517 0.909 0.727 CB 1.292 34 residues pruned to eliminate duplicates Z: 34 20.296 2.054 0.461 0.498 0.879 0.697 CB 1.341 34 residues pruned to eliminate duplicates Z: 40 16.950 1.921 0.420 0.460 0.821 0.538 CB 1.263 40 residues pruned to eliminate duplicates Z: 71 27.857 1.963 0.618 0.532 0.814 0.543 CB 1.248 72 residues pruned to eliminate duplicates Z: 15 22.057 1.983 0.535 0.900 1.000 0.786 CB 1.383 15 residues pruned to eliminate duplicates Z: 69 30.467 1.962 0.610 0.565 0.897 0.544 CB 1.224 69 residues pruned to eliminate duplicates Z: 43 16.111 1.869 0.379 0.421 0.833 0.548 CB 1.256 43 residues pruned to eliminate duplicates Z: 37 20.083 2.015 0.396 0.502 0.917 0.694 CB 1.296 37 residues pruned to eliminate duplicates Z: 37 20.200 1.918 0.495 0.503 0.917 0.639 CB 1.277 37 residues pruned to eliminate duplicates Z: 52 25.612 1.949 0.687 0.516 0.882 0.431 CB 1.216 52 residues pruned to eliminate duplicates Z: 36 21.946 2.010 0.590 0.502 0.886 0.657 CB 1.307 36 residues pruned to eliminate duplicates Z: 35 20.612 2.046 0.497 0.476 0.882 0.529 CB 1.340 35 residues pruned to eliminate duplicates Z: 40 20.488 1.964 0.560 0.457 0.897 0.462 CB 1.247 40 residues pruned to eliminate duplicates Z: 52 20.183 1.918 0.416 0.475 0.863 0.627 CB 1.238 52 residues pruned to eliminate duplicates Z: 36 19.387 1.958 0.365 0.502 0.886 0.543 CB 1.381 36 residues pruned to eliminate duplicates Z: 36 21.860 2.017 0.502 0.486 0.914 0.543 CB 1.352 36 residues pruned to eliminate duplicates Z: 63 32.452 1.965 0.668 0.591 0.952 0.694 CB 1.211 63 residues pruned to eliminate duplicates Z: 45 19.700 1.854 0.543 0.539 0.886 0.568 CB 1.128 45 residues pruned to eliminate duplicates Z: 50 19.869 1.888 0.579 0.461 0.816 0.531 CB 1.213 50 residues pruned to eliminate duplicates Z: 8 8.152 1.686 0.435 0.582 1.000 0.714 CA 1.177 8 residues pruned to eliminate duplicates Z: 20 10.538 1.626 0.455 0.433 0.895 0.579 CB 1.224 20 residues pruned to eliminate duplicates Z: 19 9.535 1.742 0.458 0.474 0.722 0.444 CB 1.258 19 residues pruned to eliminate duplicates Z: 11 9.024 1.715 0.788 0.513 0.800 0.500 CB 1.148 11 residues pruned to eliminate duplicates Z: 13 9.496 1.820 0.662 0.587 0.750 0.417 CB 1.112 13 residues pruned to eliminate duplicates Z: 35 19.318 1.941 0.631 0.614 0.824 0.441 CB 1.141 35 residues pruned to eliminate duplicates Z: 23 17.837 1.997 0.612 0.664 0.909 0.591 CB 1.116 23 residues pruned to eliminate duplicates Z: 13 9.073 1.830 0.606 0.508 0.750 0.250 CB 1.178 13 residues pruned to eliminate duplicates Z: 19 9.033 1.928 0.407 0.415 0.833 0.444 CB 1.029 19 residues pruned to eliminate duplicates Z: 8 5.278 1.936 0.408 0.527 0.857 0.429 CB 0.831 8 residues pruned to eliminate duplicates Z: 12 9.935 2.054 0.519 0.504 0.818 0.364 CB 1.170 12 residues pruned to eliminate duplicates Z: 17 8.014 2.081 0.254 0.406 0.812 0.375 CB 1.042 17 residues pruned to eliminate duplicates Z: 27 15.151 1.999 0.652 0.555 0.769 0.462 CB 1.109 27 residues pruned to eliminate duplicates Z: 15 13.104 2.161 0.556 0.523 0.929 0.500 CB 1.096 15 residues pruned to eliminate duplicates Z: 16 10.088 2.098 0.234 0.491 0.933 0.600 CB 1.087 16 residues pruned to eliminate duplicates Z: 25 11.152 1.911 0.560 0.370 0.792 0.375 CB 1.109 25 residues pruned to eliminate duplicates Z: 25 17.504 1.998 0.765 0.605 0.833 0.458 CB 1.100 25 residues pruned to eliminate duplicates Z: 16 11.034 2.131 0.446 0.437 0.933 0.333 CB 1.058 16 residues pruned to eliminate duplicates Z: 20 10.983 2.034 0.379 0.439 0.895 0.421 CB 1.069 20 residues pruned to eliminate duplicates Z: 29 10.956 1.884 0.485 0.496 0.750 0.357 CB 0.991 29 residues pruned to eliminate duplicates Z: 45 16.654 1.905 0.370 0.481 0.818 0.409 CB 1.198 45 residues pruned to eliminate duplicates Z: 25 16.743 2.007 0.417 0.591 0.958 0.542 CB 1.150 25 residues pruned to eliminate duplicates Z: 28 16.371 1.940 0.439 0.576 0.889 0.481 CB 1.180 28 residues pruned to eliminate duplicates Z: 37 15.565 1.873 0.523 0.512 0.778 0.444 CB 1.155 37 residues pruned to eliminate duplicates Z: 27 16.373 1.917 0.493 0.548 0.962 0.385 CB 1.113 27 residues pruned to eliminate duplicates Z: 30 15.490 1.930 0.544 0.571 0.828 0.552 CB 1.089 30 residues pruned to eliminate duplicates Z: 13 13.638 1.910 0.625 0.671 0.917 0.583 CA 1.181 13 residues pruned to eliminate duplicates Z: 30 19.751 1.913 0.589 0.574 0.931 0.414 CB 1.207 30 residues pruned to eliminate duplicates Z: 15 14.642 1.881 0.839 0.690 0.857 0.500 CB 1.109 15 residues pruned to eliminate duplicates Z: 16 12.788 1.787 0.696 0.617 0.800 0.333 CB 1.218 16 residues pruned to eliminate duplicates Z: 32 14.094 1.880 0.399 0.530 0.871 0.323 CB 1.073 32 residues pruned to eliminate duplicates Z: 30 17.980 1.963 0.675 0.558 0.862 0.414 CB 1.114 30 residues pruned to eliminate duplicates Z: 14 10.303 1.767 0.897 0.725 0.692 0.154 CB 1.006 14 residues pruned to eliminate duplicates Z: 9 5.255 1.789 1.123 0.425 0.625 0.375 CB 0.846 9 residues pruned to eliminate duplicates Z: 10 6.898 1.835 0.923 0.583 0.667 0.222 CB 0.903 10 residues pruned to eliminate duplicates Z: 7 9.655 1.845 1.053 0.503 0.833 0.000 CB 1.245 7 residues pruned to eliminate duplicates Z: 12 6.789 1.722 0.576 0.414 0.727 0.545 CB 1.135 16 residues pruned to eliminate duplicates Z: 6 3.571 1.371 0.765 0.364 1.000 0.800 O 0.764 6 residues pruned to eliminate duplicates Z: 13 7.430 1.692 0.442 0.313 0.833 0.333 CB 1.298 7 residues pruned to eliminate duplicates 573 residues left after pruning, divided into chains as follows: A: 14 B: 7 C: 9 D: 14 E: 23 F: 13 G: 31 H: 18 I: 17 J: 14 K: 18 L: 11 M: 41 N: 26 O: 44 P: 21 Q: 8 R: 125 S: 119 CC for partial structure against native data = 28.35 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 1 used as input for final density modification = 0.300, Contrast = 0.485, Connect. = 0.688 for dens.mod. cycle 1 = 0.316, Contrast = 0.555, Connect. = 0.712 for dens.mod. cycle 2 = 0.317, Contrast = 0.681, Connect. = 0.759 for dens.mod. cycle 3 = 0.317, Contrast = 0.679, Connect. = 0.759 for dens.mod. cycle 4 = 0.317, Contrast = 0.692, Connect. = 0.762 for dens.mod. cycle 5 = 0.317, Contrast = 0.692, Connect. = 0.764 for dens.mod. cycle 6 = 0.317, Contrast = 0.696, Connect. = 0.765 for dens.mod. cycle 7 = 0.317, Contrast = 0.695, Connect. = 0.767 for dens.mod. cycle 8 = 0.317, Contrast = 0.697, Connect. = 0.768 for dens.mod. cycle 9 TimeTaking 128.75