null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 15:48:12 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: ./2hxv-1.9-parrot-hancs/2hxv-1.9-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./2hxv-1.9-parrot-hancs/2hxv-1.9-parrot-hancs.ins Phases from ./2hxv-1.9-parrot-hancs/2hxv-1.9-parrot-hancs.phi Native data from ./2hxv-1.9-parrot-hancs/2hxv-1.9-parrot-hancs.hkl Listing output to ./2hxv-1.9-parrot-hancs/2hxv-1.9-parrot-hancs.lst Phases output to ./2hxv-1.9-parrot-hancs/2hxv-1.9-parrot-hancs.phs Poly-Ala trace output to ./2hxv-1.9-parrot-hancs/2hxv-1.9-parrot-hancs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: I 4 2 2 Allowed origin shift code: 10 32112 Reflections read from file ./2hxv-1.9-parrot-hancs/2hxv-1.9-parrot-hancs.phi 32112 Reflections read from file ./2hxv-1.9-parrot-hancs/2hxv-1.9-parrot-hancs.hkl 32112 Unique data, highest resolution = 1.900 Angstroms Anisotropic scaling: intensities multiplied by -0.000022h^2 -0.000022k^2 +0.000033l^2 +0.000000kl +0.000000hl +0.000000hk 38 Reflections with d > 2.100 and 0 in range 2.100 > d > 1.900 added Density sharpening factor set to 0.90 Fourier grid = 256 x 256 x 58 0.000 <= z <= 0.250 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.700 = 0.300, Contrast = 0.411, Connect. = 0.755 for dens.mod. cycle 1 = 0.300, Contrast = 0.504, Connect. = 0.776 for dens.mod. cycle 2 = 0.300, Contrast = 0.604, Connect. = 0.796 for dens.mod. cycle 3 = 0.300, Contrast = 0.631, Connect. = 0.803 for dens.mod. cycle 4 = 0.300, Contrast = 0.645, Connect. = 0.806 for dens.mod. cycle 5 = 0.300, Contrast = 0.655, Connect. = 0.808 for dens.mod. cycle 6 = 0.300, Contrast = 0.661, Connect. = 0.810 for dens.mod. cycle 7 = 0.300, Contrast = 0.665, Connect. = 0.810 for dens.mod. cycle 8 = 0.300, Contrast = 0.669, Connect. = 0.811 for dens.mod. cycle 9 = 0.300, Contrast = 0.671, Connect. = 0.811 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1530 peaks > 0.5 sigma used to seed fragment search Space for about 436 unique residues taking solvent into account 377 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 19.876 2.024 0.853 0.559 0.933 0.733 CB 1.385 B: 38 31.132 2.080 0.868 0.516 0.919 0.541 CB 1.412 C: 143 53.677 2.124 0.732 0.445 0.915 0.549 CB 1.414 16 residues pruned to eliminate duplicates D: 15 34.410 2.260 0.854 0.878 1.000 0.643 CB 1.593 20 residues pruned to eliminate duplicates E: 20 20.909 2.056 1.040 0.499 0.737 0.526 CA 1.553 F: 31 30.618 2.133 0.693 0.515 0.933 0.567 CB 1.634 20 residues pruned to eliminate duplicates G: 12 30.366 2.202 0.914 0.914 1.000 0.818 CB 1.536 12 residues pruned to eliminate duplicates H: 19 15.910 1.985 0.773 0.451 0.778 0.500 CB 1.441 19 residues pruned to eliminate duplicates I: 15 35.130 2.268 0.954 0.860 1.000 0.714 CB 1.558 15 residues pruned to eliminate duplicates J: 19 36.357 2.098 1.011 0.769 0.944 0.667 CA 1.696 K: 17 24.679 2.083 0.690 0.770 0.875 0.688 CB 1.576 17 residues pruned to eliminate duplicates L: 16 14.493 2.052 0.917 0.291 0.867 0.600 CB 1.388 M: 15 19.834 2.064 0.686 0.833 0.857 0.857 CB 1.334 15 residues pruned to eliminate duplicates N: 47 30.086 2.055 0.764 0.429 0.891 0.609 CB 1.478 47 residues pruned to eliminate duplicates O: 46 47.835 2.206 0.899 0.668 0.978 0.667 CB 1.491 19 residues pruned to eliminate duplicates P: 68 46.720 2.141 0.885 0.519 0.925 0.612 CB 1.500 52 residues pruned to eliminate duplicates Q: 66 30.917 1.975 0.719 0.490 0.877 0.508 CB 1.300 77 residues pruned to eliminate duplicates R: 63 39.419 2.105 0.762 0.490 0.903 0.581 CB 1.510 63 residues pruned to eliminate duplicates S: 20 25.096 2.034 1.174 0.489 0.895 0.684 CB 1.472 20 residues pruned to eliminate duplicates T: 19 37.168 2.103 0.904 0.846 0.944 0.667 CB 1.722 19 residues pruned to eliminate duplicates U: 16 24.866 2.176 0.814 0.807 1.000 0.600 CB 1.245 16 residues pruned to eliminate duplicates V: 18 28.880 2.007 0.929 0.888 0.941 0.706 CA 1.385 W: 33 20.981 2.056 0.661 0.474 0.875 0.531 CB 1.274 33 residues pruned to eliminate duplicates X: 44 32.189 2.083 0.862 0.499 0.953 0.512 CB 1.330 44 residues pruned to eliminate duplicates Y: 56 45.500 2.173 0.910 0.576 0.927 0.618 CB 1.482 83 residues pruned to eliminate duplicates Z: 18 39.752 2.192 0.926 0.855 1.000 0.765 CB 1.684 18 residues pruned to eliminate duplicates Z: 15 24.896 2.223 1.099 0.770 1.000 0.714 CB 1.123 15 residues pruned to eliminate duplicates Z: 16 23.915 2.104 0.832 0.793 0.867 0.600 CB 1.430 16 residues pruned to eliminate duplicates Z: 19 23.594 1.942 0.624 0.905 0.944 0.833 CA 1.329 19 residues pruned to eliminate duplicates Z: 10 17.680 2.210 0.589 0.823 0.889 0.556 CB 1.427 10 residues pruned to eliminate duplicates Z: 97 45.172 2.089 0.823 0.450 0.958 0.615 CB 1.330 97 residues pruned to eliminate duplicates Z: 10 19.034 2.017 1.023 0.698 0.889 0.778 CA 1.461 6 residues pruned to eliminate duplicates Z: 14 13.756 2.024 1.068 0.508 0.846 0.538 CB 1.069 Z: 20 27.860 1.946 0.851 0.858 0.895 0.579 CA 1.460 18 residues pruned to eliminate duplicates Z: 9 22.290 2.116 1.053 0.842 0.875 0.625 CB 1.545 8 residues pruned to eliminate duplicates Z: 18 40.539 2.189 0.835 0.881 1.000 0.941 CA 1.773 18 residues pruned to eliminate duplicates Z: 9 24.162 2.118 1.175 0.881 0.875 0.750 CA 1.535 9 residues pruned to eliminate duplicates Z: 78 41.233 2.068 0.838 0.574 0.883 0.545 CB 1.303 33 residues pruned to eliminate duplicates Z: 36 32.126 2.067 0.900 0.541 0.886 0.314 CB 1.500 36 residues pruned to eliminate duplicates Z: 19 26.249 1.981 0.804 0.874 0.889 0.500 CB 1.417 19 residues pruned to eliminate duplicates Z: 101 47.915 2.081 0.947 0.444 0.950 0.550 CB 1.318 101 residues pruned to eliminate duplicates Z: 16 26.148 2.176 0.859 0.822 1.000 0.800 CB 1.263 16 residues pruned to eliminate duplicates Z: 12 26.739 2.242 0.790 0.789 1.000 0.727 CB 1.558 12 residues pruned to eliminate duplicates Z: 10 18.000 1.957 1.104 0.898 0.778 0.556 CA 1.340 9 residues pruned to eliminate duplicates Z: 14 21.437 1.913 0.632 0.866 1.000 0.692 CA 1.395 14 residues pruned to eliminate duplicates Z: 39 27.066 2.020 0.896 0.394 0.921 0.553 CB 1.392 39 residues pruned to eliminate duplicates Z: 18 40.370 2.182 1.027 0.832 0.941 0.882 CB 1.766 18 residues pruned to eliminate duplicates Z: 58 40.711 2.071 0.952 0.451 0.947 0.579 CB 1.481 58 residues pruned to eliminate duplicates Z: 12 12.374 2.177 0.439 0.349 1.000 0.727 CB 1.403 12 residues pruned to eliminate duplicates Z: 31 26.990 2.125 1.056 0.445 0.900 0.500 CB 1.326 31 residues pruned to eliminate duplicates Z: 47 25.389 2.025 0.607 0.534 0.913 0.565 CB 1.219 47 residues pruned to eliminate duplicates Z: 28 27.901 2.044 0.863 0.588 0.926 0.704 CB 1.400 28 residues pruned to eliminate duplicates Z: 12 31.012 2.181 1.024 0.895 1.000 0.636 CB 1.518 12 residues pruned to eliminate duplicates Z: 10 15.572 1.969 0.772 0.831 1.000 0.667 CB 1.118 10 residues pruned to eliminate duplicates Z: 12 24.369 2.058 0.636 0.934 1.000 0.909 CB 1.522 12 residues pruned to eliminate duplicates Z: 24 19.522 2.032 0.746 0.474 0.826 0.652 CB 1.426 24 residues pruned to eliminate duplicates Z: 20 36.448 2.036 1.053 0.797 1.000 0.684 CB 1.542 20 residues pruned to eliminate duplicates Z: 107 47.183 2.098 0.844 0.404 0.934 0.481 CB 1.402 107 residues pruned to eliminate duplicates Z: 19 29.421 1.946 0.993 0.889 0.944 0.667 CA 1.363 19 residues pruned to eliminate duplicates Z: 10 18.584 1.991 0.748 0.857 1.000 0.667 CA 1.312 10 residues pruned to eliminate duplicates Z: 7 10.447 1.915 0.279 0.794 1.000 0.500 CB 1.345 7 residues pruned to eliminate duplicates Z: 12 33.147 2.214 1.101 0.922 1.000 0.818 CB 1.511 12 residues pruned to eliminate duplicates Z: 8 16.700 2.057 1.204 0.564 1.000 0.714 CB 1.309 8 residues pruned to eliminate duplicates Z: 41 25.706 2.041 1.061 0.350 0.850 0.375 CB 1.338 41 residues pruned to eliminate duplicates Z: 151 62.539 2.147 0.850 0.483 0.920 0.560 CB 1.422 151 residues pruned to eliminate duplicates Z: 13 23.574 2.220 0.815 0.641 0.917 0.583 CB 1.615 13 residues pruned to eliminate duplicates Z: 60 36.988 2.101 0.954 0.386 0.966 0.593 CB 1.371 60 residues pruned to eliminate duplicates Z: 18 33.402 2.010 0.862 0.939 1.000 0.529 CB 1.504 18 residues pruned to eliminate duplicates Z: 89 44.223 2.068 0.846 0.418 0.943 0.602 CB 1.426 89 residues pruned to eliminate duplicates Z: 19 40.318 2.100 1.133 0.815 0.944 0.778 CA 1.708 19 residues pruned to eliminate duplicates Z: 17 37.343 2.185 0.906 0.846 0.938 0.750 CA 1.776 17 residues pruned to eliminate duplicates Z: 7 10.544 1.721 0.564 0.736 1.000 0.667 CA 1.293 7 residues pruned to eliminate duplicates Z: 14 25.307 2.018 0.684 0.901 1.000 0.769 CA 1.474 14 residues pruned to eliminate duplicates Z: 16 25.994 2.183 0.672 0.825 1.000 0.800 CA 1.387 16 residues pruned to eliminate duplicates Z: 22 24.215 2.102 1.051 0.515 0.857 0.619 CB 1.408 22 residues pruned to eliminate duplicates Z: 22 31.690 1.935 0.919 0.849 0.952 0.571 CA 1.449 22 residues pruned to eliminate duplicates Z: 17 31.616 2.059 0.875 0.933 1.000 0.625 CB 1.429 17 residues pruned to eliminate duplicates Z: 13 23.193 2.018 0.821 0.884 0.917 0.417 CB 1.436 13 residues pruned to eliminate duplicates Z: 102 48.856 2.112 0.917 0.431 0.921 0.673 CB 1.401 102 residues pruned to eliminate duplicates Z: 15 14.515 2.010 0.365 0.499 0.929 0.357 CA 1.525 15 residues pruned to eliminate duplicates Z: 12 23.066 2.061 0.582 0.911 1.000 0.727 CB 1.512 12 residues pruned to eliminate duplicates Z: 9 22.512 2.115 0.923 0.871 0.875 0.750 CA 1.632 10 residues pruned to eliminate duplicates Z: 12 24.347 2.164 0.902 0.795 1.000 0.727 CB 1.378 12 residues pruned to eliminate duplicates Z: 107 47.491 2.094 0.907 0.418 0.906 0.632 CB 1.389 107 residues pruned to eliminate duplicates Z: 13 23.242 2.017 0.737 0.864 1.000 0.667 CB 1.404 13 residues pruned to eliminate duplicates Z: 11 15.449 1.820 0.495 0.836 1.000 0.700 CA 1.345 11 residues pruned to eliminate duplicates Z: 59 36.195 2.163 0.855 0.461 0.914 0.534 CB 1.349 59 residues pruned to eliminate duplicates Z: 31 30.788 2.092 0.878 0.516 0.900 0.667 CB 1.564 31 residues pruned to eliminate duplicates Z: 9 12.028 1.743 0.565 0.791 1.000 0.500 CB 1.207 9 residues pruned to eliminate duplicates Z: 18 30.412 2.004 0.952 0.916 0.941 0.412 CB 1.414 18 residues pruned to eliminate duplicates Z: 15 16.133 1.979 0.703 0.668 0.857 0.714 CB 1.277 15 residues pruned to eliminate duplicates Z: 17 33.288 2.174 0.973 0.860 0.875 0.625 CB 1.631 17 residues pruned to eliminate duplicates Z: 14 19.507 1.913 0.462 0.916 1.000 0.923 CB 1.367 14 residues pruned to eliminate duplicates Z: 49 50.936 2.222 1.056 0.645 0.938 0.667 CB 1.500 49 residues pruned to eliminate duplicates Z: 12 11.836 2.056 0.523 0.539 0.909 0.273 CB 1.206 12 residues pruned to eliminate duplicates Z: 46 30.680 2.096 0.778 0.432 0.911 0.644 CB 1.446 46 residues pruned to eliminate duplicates Z: 79 39.038 2.034 0.761 0.571 0.859 0.577 CB 1.341 78 residues pruned to eliminate duplicates Z: 13 27.332 2.089 0.806 0.919 1.000 0.833 CB 1.475 13 residues pruned to eliminate duplicates Z: 19 40.291 2.111 1.057 0.799 1.000 0.556 CB 1.683 19 residues pruned to eliminate duplicates Z: 27 28.530 2.050 0.992 0.436 1.000 0.654 CB 1.464 27 residues pruned to eliminate duplicates Z: 15 21.803 1.896 0.596 0.896 1.000 0.714 CA 1.379 15 residues pruned to eliminate duplicates Z: 22 31.032 1.974 0.879 0.871 0.952 0.667 CB 1.398 22 residues pruned to eliminate duplicates Z: 8 17.882 2.065 0.841 0.893 1.000 0.714 CB 1.276 9 residues pruned to eliminate duplicates Z: 62 37.150 2.094 0.861 0.427 0.951 0.574 CB 1.385 62 residues pruned to eliminate duplicates Z: 14 34.464 2.392 1.043 0.861 0.923 0.615 CB 1.556 14 residues pruned to eliminate duplicates Z: 31 32.084 2.131 0.771 0.623 0.967 0.700 CB 1.430 32 residues pruned to eliminate duplicates Z: 11 23.139 2.196 1.008 0.831 0.900 0.900 CB 1.384 11 residues pruned to eliminate duplicates Z: 23 30.199 1.987 0.680 0.747 0.909 0.727 CA 1.702 23 residues pruned to eliminate duplicates Z: 15 11.039 1.932 0.828 0.244 0.857 0.571 CB 1.310 15 residues pruned to eliminate duplicates Z: 9 14.992 2.019 0.737 0.897 1.000 0.875 CB 1.083 9 residues pruned to eliminate duplicates Z: 100 45.244 2.094 0.778 0.436 0.949 0.616 CB 1.374 100 residues pruned to eliminate duplicates Z: 13 23.333 2.051 0.853 0.822 1.000 0.833 CB 1.341 13 residues pruned to eliminate duplicates Z: 11 16.234 1.990 0.633 0.753 0.800 0.500 CB 1.576 11 residues pruned to eliminate duplicates Z: 12 25.024 2.185 0.812 0.807 1.000 1.000 CA 1.458 12 residues pruned to eliminate duplicates Z: 45 28.072 2.078 0.685 0.409 0.886 0.636 CB 1.500 45 residues pruned to eliminate duplicates Z: 12 24.793 2.153 0.761 0.884 1.000 0.727 CB 1.425 12 residues pruned to eliminate duplicates Z: 79 43.030 2.075 0.834 0.569 0.885 0.564 CB 1.355 80 residues pruned to eliminate duplicates Z: 11 26.009 2.237 0.758 0.869 1.000 1.000 CB 1.527 11 residues pruned to eliminate duplicates Z: 33 26.569 2.084 0.687 0.483 0.906 0.625 CB 1.499 33 residues pruned to eliminate duplicates Z: 13 22.380 1.979 0.738 0.906 0.917 0.583 CB 1.457 13 residues pruned to eliminate duplicates Z: 33 26.758 2.089 0.748 0.573 0.875 0.625 CB 1.379 33 residues pruned to eliminate duplicates Z: 11 11.709 1.916 0.269 0.586 1.000 0.500 CA 1.401 11 residues pruned to eliminate duplicates Z: 15 33.479 2.142 1.119 0.883 1.000 0.786 CB 1.426 15 residues pruned to eliminate duplicates Z: 19 37.211 2.103 0.931 0.814 1.000 0.778 CB 1.644 19 residues pruned to eliminate duplicates Z: 18 30.900 2.012 0.976 0.921 0.941 0.647 CA 1.409 18 residues pruned to eliminate duplicates Z: 13 13.603 1.968 0.672 0.380 1.000 0.583 CB 1.357 11 residues pruned to eliminate duplicates Z: 19 40.210 2.127 1.067 0.792 0.944 0.722 CB 1.767 19 residues pruned to eliminate duplicates Z: 19 32.811 2.082 0.835 0.824 0.944 0.444 CB 1.619 19 residues pruned to eliminate duplicates Z: 11 25.762 2.104 1.021 0.904 1.000 0.800 CB 1.365 11 residues pruned to eliminate duplicates Z: 11 14.217 1.997 0.933 0.445 0.800 0.500 CB 1.540 11 residues pruned to eliminate duplicates Z: 67 51.942 2.190 0.958 0.548 0.924 0.576 CB 1.539 67 residues pruned to eliminate duplicates Z: 14 22.847 2.042 0.570 0.904 1.000 0.923 CA 1.408 14 residues pruned to eliminate duplicates Z: 12 9.529 2.003 0.686 0.327 0.818 0.364 CB 1.257 12 residues pruned to eliminate duplicates Z: 55 35.976 2.066 0.836 0.541 0.926 0.630 CB 1.339 54 residues pruned to eliminate duplicates Z: 10 6.111 1.595 0.189 0.509 0.889 0.556 N 1.197 Z: 14 23.735 1.918 0.628 0.938 1.000 0.923 CA 1.465 14 residues pruned to eliminate duplicates Z: 12 27.664 2.198 0.959 0.815 1.000 0.727 CB 1.473 12 residues pruned to eliminate duplicates Z: 38 43.323 2.135 0.901 0.625 1.000 0.703 CB 1.559 38 residues pruned to eliminate duplicates Z: 19 21.354 2.150 0.864 0.434 0.833 0.444 CA 1.613 19 residues pruned to eliminate duplicates Z: 32 29.400 2.095 0.754 0.508 0.903 0.645 CB 1.579 32 residues pruned to eliminate duplicates Z: 50 33.503 2.145 0.817 0.438 0.939 0.551 CB 1.395 50 residues pruned to eliminate duplicates Z: 19 23.731 1.948 0.517 0.890 0.944 0.778 CA 1.442 19 residues pruned to eliminate duplicates Z: 37 28.997 2.126 0.686 0.533 0.917 0.556 CB 1.423 38 residues pruned to eliminate duplicates Z: 14 24.035 2.029 0.573 0.897 1.000 0.692 CA 1.496 14 residues pruned to eliminate duplicates Z: 14 18.300 1.925 0.983 0.702 0.923 0.692 CB 1.198 14 residues pruned to eliminate duplicates Z: 12 20.959 2.108 0.771 0.801 0.909 0.818 CB 1.432 12 residues pruned to eliminate duplicates Z: 90 46.668 2.143 0.839 0.458 0.933 0.573 CB 1.404 90 residues pruned to eliminate duplicates Z: 12 18.171 2.090 0.344 0.868 1.000 1.000 CB 1.426 12 residues pruned to eliminate duplicates Z: 23 31.239 2.102 1.169 0.560 0.909 0.545 CB 1.516 23 residues pruned to eliminate duplicates Z: 13 25.822 2.037 0.836 0.918 1.000 0.833 CB 1.405 13 residues pruned to eliminate duplicates Z: 9 13.091 2.019 0.601 0.865 1.000 0.750 CB 1.049 9 residues pruned to eliminate duplicates Z: 15 19.646 2.184 0.934 0.676 0.929 0.714 CB 1.138 15 residues pruned to eliminate duplicates Z: 13 27.450 2.057 0.801 0.922 1.000 0.917 CB 1.504 13 residues pruned to eliminate duplicates Z: 19 23.095 1.963 0.513 0.896 1.000 0.778 CA 1.312 19 residues pruned to eliminate duplicates Z: 16 10.351 1.922 0.606 0.267 0.933 0.467 CB 1.209 16 residues pruned to eliminate duplicates Z: 45 38.000 2.095 0.840 0.540 0.886 0.591 CB 1.612 45 residues pruned to eliminate duplicates Z: 30 31.756 2.125 0.818 0.548 0.897 0.690 CA 1.623 30 residues pruned to eliminate duplicates Z: 81 42.037 2.110 0.791 0.441 0.925 0.588 CB 1.428 81 residues pruned to eliminate duplicates Z: 36 21.459 1.987 0.500 0.430 0.943 0.629 CA 1.388 36 residues pruned to eliminate duplicates Z: 13 31.283 2.130 1.010 0.913 1.000 0.833 CA 1.493 13 residues pruned to eliminate duplicates Z: 20 19.426 1.917 0.436 0.890 0.895 0.842 CA 1.302 19 residues pruned to eliminate duplicates Z: 20 17.514 2.028 0.950 0.386 0.895 0.632 CB 1.282 20 residues pruned to eliminate duplicates Z: 24 15.504 1.909 0.678 0.429 0.826 0.652 CB 1.315 24 residues pruned to eliminate duplicates Z: 8 19.147 2.144 0.599 0.852 1.000 0.571 CB 1.561 8 residues pruned to eliminate duplicates Z: 43 26.772 1.996 0.808 0.452 0.881 0.333 CB 1.366 43 residues pruned to eliminate duplicates Z: 63 36.882 2.064 0.917 0.384 0.952 0.629 CB 1.407 63 residues pruned to eliminate duplicates Z: 55 32.136 2.081 0.923 0.380 0.944 0.519 CB 1.315 55 residues pruned to eliminate duplicates Z: 14 20.939 1.912 0.584 0.880 0.923 0.462 CB 1.505 14 residues pruned to eliminate duplicates Z: 12 25.250 2.079 0.756 0.908 1.000 1.000 CB 1.481 12 residues pruned to eliminate duplicates Z: 13 3.905 1.464 0.297 0.310 0.750 0.333 CB 0.977 Z: 13 27.388 2.082 0.681 0.933 1.000 1.000 CB 1.577 13 residues pruned to eliminate duplicates Z: 9 6.541 1.645 0.757 0.429 0.750 0.375 N 1.148 Z: 33 24.902 1.994 0.803 0.518 0.938 0.531 CB 1.282 33 residues pruned to eliminate duplicates Z: 43 27.063 2.009 0.717 0.550 0.905 0.643 CB 1.275 43 residues pruned to eliminate duplicates Z: 70 36.986 2.093 0.886 0.460 0.855 0.551 CB 1.374 70 residues pruned to eliminate duplicates Z: 27 24.669 2.131 0.777 0.509 0.885 0.500 CB 1.432 27 residues pruned to eliminate duplicates Z: 15 21.509 2.212 0.877 0.735 1.000 0.714 CB 1.121 15 residues pruned to eliminate duplicates Z: 6 2.460 1.486 0.473 0.404 0.800 0.400 N 0.695 Z: 10 4.735 1.744 0.605 0.167 1.000 0.444 CB 0.846 10 residues pruned to eliminate duplicates Z: 14 10.313 1.982 0.538 0.337 0.923 0.615 CB 1.214 14 residues pruned to eliminate duplicates Z: 19 23.538 1.936 0.600 0.908 0.944 0.722 CA 1.347 19 residues pruned to eliminate duplicates Z: 9 13.991 1.991 0.437 0.770 1.000 0.750 CB 1.362 9 residues pruned to eliminate duplicates Z: 10 18.077 2.036 0.913 0.844 1.000 0.667 CB 1.151 10 residues pruned to eliminate duplicates Z: 71 34.924 2.006 0.877 0.471 0.871 0.429 CB 1.311 74 residues pruned to eliminate duplicates Z: 14 21.659 2.273 0.489 0.873 1.000 0.769 CB 1.293 14 residues pruned to eliminate duplicates Z: 15 21.620 2.117 0.726 0.748 0.857 0.643 CA 1.479 15 residues pruned to eliminate duplicates Z: 13 6.253 1.777 0.077 0.531 0.833 0.583 CB 1.098 Z: 11 6.117 1.653 0.273 0.405 0.800 0.700 CB 1.270 11 residues pruned to eliminate duplicates Z: 21 27.885 2.083 0.917 0.594 0.950 0.750 CB 1.503 21 residues pruned to eliminate duplicates Z: 33 44.382 2.119 1.025 0.673 0.938 0.719 CB 1.662 33 residues pruned to eliminate duplicates Z: 10 15.068 1.821 0.695 0.824 0.889 0.556 CA 1.383 10 residues pruned to eliminate duplicates Z: 48 36.563 2.164 0.868 0.473 0.936 0.660 CB 1.449 48 residues pruned to eliminate duplicates Z: 33 26.394 2.090 0.898 0.421 0.906 0.594 CB 1.409 33 residues pruned to eliminate duplicates Z: 6 7.064 1.854 1.070 0.293 0.800 0.800 CB 1.298 6 residues pruned to eliminate duplicates Z: 74 33.186 2.045 0.764 0.395 0.877 0.521 CB 1.372 74 residues pruned to eliminate duplicates Z: 7 13.913 1.942 0.595 0.878 1.000 0.667 CB 1.331 7 residues pruned to eliminate duplicates Z: 6 5.397 1.800 0.370 0.629 0.800 0.400 N 1.084 Z: 8 8.688 1.753 0.094 0.730 1.000 0.857 N 1.393 Z: 16 15.325 2.000 0.562 0.446 0.867 0.400 CA 1.545 16 residues pruned to eliminate duplicates Z: 77 38.295 2.068 0.745 0.559 0.882 0.579 CB 1.304 77 residues pruned to eliminate duplicates Z: 55 33.747 2.081 0.751 0.528 0.926 0.611 CB 1.325 55 residues pruned to eliminate duplicates Z: 37 27.323 2.034 0.588 0.475 0.917 0.667 CA 1.577 36 residues pruned to eliminate duplicates Z: 73 46.798 2.107 0.945 0.471 0.944 0.639 CB 1.467 73 residues pruned to eliminate duplicates Z: 13 21.145 1.801 0.793 0.917 1.000 0.833 CB 1.334 13 residues pruned to eliminate duplicates Z: 47 26.105 2.029 0.760 0.402 0.848 0.630 CB 1.409 47 residues pruned to eliminate duplicates Z: 44 26.640 2.018 0.682 0.473 0.860 0.488 CB 1.430 44 residues pruned to eliminate duplicates Z: 7 4.043 1.770 -0.296 0.728 1.000 0.833 CB 1.079 Z: 11 14.149 1.958 0.806 0.524 0.900 0.800 CB 1.372 11 residues pruned to eliminate duplicates Z: 13 24.903 2.028 1.106 0.875 1.000 0.917 CB 1.225 13 residues pruned to eliminate duplicates Z: 22 29.384 1.962 0.933 0.857 0.905 0.571 CB 1.377 22 residues pruned to eliminate duplicates Z: 85 48.382 2.142 0.890 0.463 0.976 0.595 CB 1.387 85 residues pruned to eliminate duplicates Z: 11 5.319 1.483 -0.033 0.604 0.900 0.500 O 1.180 7 residues pruned to eliminate duplicates Z: 6 2.667 1.320 0.224 0.443 0.800 0.400 CB 0.978 6 residues pruned to eliminate duplicates Z: 7 3.127 1.431 0.454 0.467 0.667 0.333 N 0.952 7 residues pruned to eliminate duplicates Z: 32 26.572 2.103 1.015 0.436 0.871 0.645 CB 1.381 32 residues pruned to eliminate duplicates Z: 8 8.097 1.761 0.986 0.504 0.857 0.429 CA 1.017 8 residues pruned to eliminate duplicates Z: 17 26.668 2.086 0.987 0.787 0.875 0.625 CB 1.428 17 residues pruned to eliminate duplicates Z: 95 49.441 2.098 0.910 0.433 0.957 0.617 CB 1.424 95 residues pruned to eliminate duplicates Z: 29 17.040 1.896 0.591 0.426 0.893 0.500 CB 1.290 29 residues pruned to eliminate duplicates Z: 9 7.692 1.699 0.271 0.707 0.875 0.750 CB 1.192 9 residues pruned to eliminate duplicates Z: 14 25.223 1.995 0.688 0.879 1.000 0.538 CA 1.506 14 residues pruned to eliminate duplicates Z: 19 39.598 2.118 0.971 0.871 0.944 0.889 CB 1.727 19 residues pruned to eliminate duplicates Z: 7 3.040 1.464 0.236 0.490 0.667 0.333 CB 1.038 7 residues pruned to eliminate duplicates Z: 96 48.026 2.123 0.881 0.427 0.958 0.600 CB 1.389 96 residues pruned to eliminate duplicates Z: 19 25.018 1.906 0.677 0.925 1.000 0.833 CA 1.294 19 residues pruned to eliminate duplicates Z: 14 14.602 1.949 0.672 0.381 0.923 0.615 CB 1.527 14 residues pruned to eliminate duplicates 6 1.974 1.852 0.505 0.485 0.800 0.400 CB 0.402 ? Z: 9 6.136 1.589 0.177 0.762 1.000 0.750 CB 0.919 7 residues pruned to eliminate duplicates Z: 18 10.929 1.806 0.399 0.484 0.824 0.412 CB 1.294 18 residues pruned to eliminate duplicates Z: 15 30.425 2.191 0.888 0.889 1.000 0.643 CB 1.415 15 residues pruned to eliminate duplicates Z: 17 7.374 1.880 0.159 0.469 0.750 0.500 CB 1.164 28 residues pruned to eliminate duplicates Z: 7 6.230 1.800 0.915 0.771 1.000 0.833 CB 0.580 Z: 7 4.213 1.691 -0.191 0.624 1.000 0.833 CB 1.119 Z: 57 32.985 2.034 0.791 0.522 0.911 0.536 CB 1.300 57 residues pruned to eliminate duplicates Z: 6 5.167 1.804 0.496 0.679 0.600 0.400 CB 1.210 6 residues pruned to eliminate duplicates Z: 48 36.837 2.071 0.961 0.496 0.915 0.745 CB 1.452 48 residues pruned to eliminate duplicates Z: 130 59.212 2.159 0.878 0.478 0.915 0.612 CB 1.437 130 residues pruned to eliminate duplicates Z: 6 6.548 1.843 0.298 0.810 0.800 0.800 CA 1.168 6 residues pruned to eliminate duplicates Z: 24 25.127 2.108 0.991 0.461 0.913 0.783 CB 1.423 24 residues pruned to eliminate duplicates Z: 73 43.604 2.118 0.812 0.475 0.931 0.569 CB 1.477 73 residues pruned to eliminate duplicates Z: 33 44.135 2.190 0.802 0.683 0.969 0.688 CB 1.726 33 residues pruned to eliminate duplicates Z: 47 38.542 2.069 0.869 0.530 0.935 0.630 CB 1.526 47 residues pruned to eliminate duplicates Z: 6 6.295 1.791 -0.128 0.807 1.000 0.800 O 1.379 Z: 48 33.131 2.114 0.885 0.396 0.979 0.596 CB 1.382 48 residues pruned to eliminate duplicates Z: 6 5.335 1.950 -0.006 0.710 1.000 0.800 CB 1.018 6 residues pruned to eliminate duplicates Z: 50 28.877 1.916 0.823 0.448 0.837 0.510 CB 1.489 50 residues pruned to eliminate duplicates Z: 15 18.305 1.969 1.011 0.373 0.929 0.429 CB 1.524 15 residues pruned to eliminate duplicates Z: 25 12.616 2.064 0.448 0.398 0.750 0.500 CB 1.280 25 residues pruned to eliminate duplicates Z: 34 19.193 1.981 0.715 0.382 0.909 0.485 CB 1.227 34 residues pruned to eliminate duplicates Z: 84 45.822 2.076 0.916 0.442 0.952 0.651 CB 1.411 84 residues pruned to eliminate duplicates Z: 57 32.691 2.071 0.697 0.550 0.929 0.607 CB 1.276 57 residues pruned to eliminate duplicates Z: 26 31.063 2.240 1.030 0.581 0.880 0.720 CB 1.436 26 residues pruned to eliminate duplicates Z: 22 31.485 2.199 0.986 0.625 0.952 0.714 CB 1.468 22 residues pruned to eliminate duplicates Z: 13 21.948 2.012 0.910 0.838 0.917 0.833 CB 1.344 13 residues pruned to eliminate duplicates Z: 7 2.876 1.882 -0.063 0.397 0.667 0.667 CB 1.113 7 residues pruned to eliminate duplicates Z: 9 4.584 1.779 -0.192 0.542 0.875 0.625 CB 1.236 9 residues pruned to eliminate duplicates Z: 9 5.217 1.666 0.357 0.218 0.875 0.625 CA 1.299 9 residues pruned to eliminate duplicates Z: 14 9.146 1.938 0.269 0.369 0.923 0.308 CB 1.286 14 residues pruned to eliminate duplicates 6 1.458 1.474 0.005 0.258 0.600 0.400 N 0.969 ? Z: 62 35.504 2.098 0.809 0.479 0.918 0.590 CB 1.333 62 residues pruned to eliminate duplicates Z: 7 11.580 1.912 0.551 0.686 1.000 0.667 CB 1.344 7 residues pruned to eliminate duplicates Z: 22 28.898 2.075 0.785 0.751 0.952 0.619 CB 1.430 22 residues pruned to eliminate duplicates Z: 6 7.315 1.664 0.394 0.667 1.000 0.600 N 1.208 6 residues pruned to eliminate duplicates Z: 9 15.752 2.065 0.805 0.928 1.000 0.875 CB 1.047 9 residues pruned to eliminate duplicates Z: 15 26.873 1.962 0.904 0.909 0.929 0.643 CB 1.469 15 residues pruned to eliminate duplicates Z: 13 4.126 1.606 0.278 0.272 0.750 0.417 CB 1.001 Z: 12 16.321 2.026 0.694 0.571 0.818 0.727 CB 1.636 12 residues pruned to eliminate duplicates Z: 61 42.093 2.126 0.928 0.498 0.950 0.600 CB 1.398 61 residues pruned to eliminate duplicates 336 residues left after pruning, divided into chains as follows: A: 105 B: 231 CC for partial structure against native data = 48.39 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.458, Connect. = 0.758 for dens.mod. cycle 1 = 0.300, Contrast = 0.528, Connect. = 0.784 for dens.mod. cycle 2 = 0.300, Contrast = 0.634, Connect. = 0.806 for dens.mod. cycle 3 = 0.300, Contrast = 0.646, Connect. = 0.808 for dens.mod. cycle 4 = 0.300, Contrast = 0.659, Connect. = 0.810 for dens.mod. cycle 5 = 0.300, Contrast = 0.664, Connect. = 0.811 for dens.mod. cycle 6 = 0.300, Contrast = 0.670, Connect. = 0.812 for dens.mod. cycle 7 = 0.300, Contrast = 0.672, Connect. = 0.813 for dens.mod. cycle 8 = 0.300, Contrast = 0.675, Connect. = 0.813 for dens.mod. cycle 9 = 0.300, Contrast = 0.676, Connect. = 0.814 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1624 peaks > 0.5 sigma used to seed fragment search Space for about 436 unique residues taking solvent into account 389 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 28.679 2.341 0.632 0.824 1.000 0.571 CB 1.515 B: 46 32.367 2.137 0.806 0.453 0.889 0.622 CB 1.476 C: 31 27.778 2.131 0.837 0.495 0.833 0.500 CA 1.562 31 residues pruned to eliminate duplicates D: 9 22.381 2.150 0.878 0.905 0.875 0.750 CA 1.594 E: 19 35.615 2.161 0.814 0.821 0.944 0.778 CB 1.717 F: 7 19.364 2.276 0.629 0.846 1.000 0.833 CA 1.583 6 residues pruned to eliminate duplicates G: 16 33.840 2.286 0.928 0.806 0.933 0.467 CB 1.627 15 residues pruned to eliminate duplicates H: 31 30.532 2.180 0.805 0.498 0.867 0.600 CA 1.637 31 residues pruned to eliminate duplicates I: 16 27.384 2.264 0.697 0.794 1.000 0.667 CB 1.422 16 residues pruned to eliminate duplicates J: 41 41.366 2.215 0.856 0.639 0.900 0.650 CB 1.552 19 residues pruned to eliminate duplicates K: 15 32.350 2.314 1.015 0.852 0.857 0.643 CB 1.600 16 residues pruned to eliminate duplicates L: 85 44.968 2.157 0.844 0.427 0.905 0.619 CB 1.471 M: 15 34.845 2.288 1.010 0.855 0.929 0.571 CB 1.610 15 residues pruned to eliminate duplicates N: 18 42.690 2.228 0.969 0.821 1.000 0.588 CB 1.786 24 residues pruned to eliminate duplicates O: 15 12.507 2.054 0.532 0.284 0.929 0.643 CB 1.458 P: 15 34.565 2.256 1.155 0.760 1.000 0.643 CB 1.509 15 residues pruned to eliminate duplicates Q: 18 24.852 2.096 0.924 0.771 0.824 0.765 CB 1.428 18 residues pruned to eliminate duplicates R: 85 41.994 2.173 0.702 0.426 0.905 0.560 CB 1.477 85 residues pruned to eliminate duplicates S: 14 22.840 2.017 0.439 0.901 1.000 0.692 CB 1.558 T: 10 16.616 2.018 0.691 0.814 0.889 0.778 CA 1.389 10 residues pruned to eliminate duplicates U: 44 39.064 2.147 0.756 0.645 0.907 0.558 CB 1.521 36 residues pruned to eliminate duplicates V: 17 19.134 2.158 0.871 0.657 0.938 0.438 CB 1.092 17 residues pruned to eliminate duplicates W: 45 39.711 2.221 0.688 0.508 0.955 0.614 CB 1.659 28 residues pruned to eliminate duplicates X: 103 55.322 2.232 0.736 0.491 0.931 0.637 CB 1.532 91 residues pruned to eliminate duplicates Y: 84 43.036 2.154 0.694 0.423 0.940 0.542 CB 1.493 84 residues pruned to eliminate duplicates Z: 16 15.259 2.045 0.662 0.289 0.933 0.533 CB 1.574 15 residues pruned to eliminate duplicates Z: 19 42.433 2.129 0.966 0.844 1.000 0.778 CB 1.779 19 residues pruned to eliminate duplicates Z: 23 26.358 1.876 0.611 0.898 0.955 0.773 CA 1.394 Z: 63 41.129 2.124 0.784 0.491 0.919 0.597 CB 1.513 46 residues pruned to eliminate duplicates Z: 83 46.476 2.178 0.839 0.424 0.927 0.598 CB 1.497 84 residues pruned to eliminate duplicates Z: 85 41.386 2.119 0.707 0.427 0.905 0.571 CB 1.489 85 residues pruned to eliminate duplicates Z: 19 18.605 1.974 0.846 0.461 0.889 0.611 CB 1.409 Z: 20 25.907 2.011 0.600 0.902 0.895 0.579 CA 1.473 20 residues pruned to eliminate duplicates Z: 11 19.940 1.945 0.686 0.888 1.000 0.800 CA 1.385 11 residues pruned to eliminate duplicates Z: 31 38.547 2.295 0.977 0.632 0.933 0.600 CB 1.468 31 residues pruned to eliminate duplicates Z: 14 28.383 2.089 0.737 0.909 1.000 0.923 CB 1.540 14 residues pruned to eliminate duplicates Z: 16 33.430 2.158 1.099 0.844 0.933 0.533 CB 1.519 18 residues pruned to eliminate duplicates Z: 50 47.008 2.209 0.835 0.633 0.959 0.633 CB 1.525 49 residues pruned to eliminate duplicates Z: 11 23.422 2.171 0.845 0.850 0.900 0.800 CB 1.522 11 residues pruned to eliminate duplicates Z: 85 42.883 2.161 0.680 0.410 0.929 0.595 CB 1.524 85 residues pruned to eliminate duplicates Z: 84 40.764 2.136 0.744 0.434 0.880 0.590 CB 1.462 84 residues pruned to eliminate duplicates Z: 15 16.573 1.892 0.606 0.704 0.929 0.571 CB 1.304 15 residues pruned to eliminate duplicates Z: 10 9.711 1.712 0.197 0.806 1.000 0.667 CB 1.210 10 residues pruned to eliminate duplicates Z: 13 31.403 2.182 0.851 0.895 1.000 0.750 CA 1.608 13 residues pruned to eliminate duplicates Z: 39 33.223 2.112 0.880 0.441 0.921 0.579 CB 1.566 39 residues pruned to eliminate duplicates Z: 19 30.098 2.053 0.847 0.893 0.889 0.222 CA 1.511 22 residues pruned to eliminate duplicates Z: 13 21.922 2.108 0.775 0.844 0.917 0.750 CB 1.373 13 residues pruned to eliminate duplicates Z: 16 19.715 2.159 0.825 0.663 0.933 0.467 CB 1.190 16 residues pruned to eliminate duplicates Z: 14 20.443 1.969 0.397 0.908 1.000 0.769 CA 1.464 14 residues pruned to eliminate duplicates Z: 98 49.281 2.215 0.663 0.465 0.928 0.577 CB 1.518 98 residues pruned to eliminate duplicates Z: 21 18.175 2.087 0.736 0.542 0.800 0.600 CB 1.346 23 residues pruned to eliminate duplicates Z: 12 21.320 2.106 0.599 0.849 1.000 0.727 CB 1.416 12 residues pruned to eliminate duplicates Z: 17 22.667 2.061 0.952 0.668 0.938 0.500 CB 1.287 17 residues pruned to eliminate duplicates Z: 9 20.819 2.177 0.730 0.914 0.875 0.750 CA 1.579 9 residues pruned to eliminate duplicates Z: 10 31.674 2.209 0.820 0.917 1.000 1.000 CA 1.854 10 residues pruned to eliminate duplicates Z: 83 45.385 2.170 0.721 0.431 0.939 0.573 CB 1.535 83 residues pruned to eliminate duplicates Z: 20 29.428 2.035 0.904 0.897 0.842 0.526 CA 1.481 19 residues pruned to eliminate duplicates Z: 26 23.494 2.108 0.838 0.496 0.840 0.560 CB 1.449 26 residues pruned to eliminate duplicates Z: 12 29.956 2.208 0.829 0.910 1.000 0.818 CB 1.587 12 residues pruned to eliminate duplicates Z: 174 71.174 2.188 0.811 0.484 0.913 0.584 CB 1.520 175 residues pruned to eliminate duplicates Z: 15 28.624 2.254 0.690 0.835 1.000 0.786 CA 1.504 15 residues pruned to eliminate duplicates Z: 18 19.967 2.043 0.716 0.458 0.941 0.706 CB 1.533 18 residues pruned to eliminate duplicates Z: 10 10.215 1.967 0.956 0.376 0.778 0.556 CB 1.298 10 residues pruned to eliminate duplicates Z: 14 25.350 2.100 0.662 0.866 1.000 0.769 CB 1.474 14 residues pruned to eliminate duplicates Z: 6 7.030 2.024 0.141 0.617 1.000 0.400 CA 1.218 6 residues pruned to eliminate duplicates Z: 8 12.475 2.099 0.239 0.874 1.000 0.714 CB 1.320 8 residues pruned to eliminate duplicates Z: 14 20.961 1.993 0.433 0.890 1.000 0.846 CA 1.465 14 residues pruned to eliminate duplicates Z: 50 49.914 2.253 0.812 0.641 0.959 0.612 CB 1.595 50 residues pruned to eliminate duplicates Z: 19 32.978 2.067 0.943 0.892 0.944 0.444 CA 1.472 20 residues pruned to eliminate duplicates Z: 15 21.317 1.900 0.680 0.805 0.929 0.429 CB 1.473 15 residues pruned to eliminate duplicates Z: 11 17.149 2.157 0.654 0.708 1.000 0.700 CB 1.258 Z: 18 46.445 2.072 1.314 0.850 1.000 0.706 CB 1.740 18 residues pruned to eliminate duplicates Z: 13 21.388 2.164 0.275 0.900 1.000 0.833 CA 1.598 13 residues pruned to eliminate duplicates Z: 92 38.937 2.107 0.583 0.400 0.934 0.582 CB 1.456 92 residues pruned to eliminate duplicates Z: 19 25.939 2.041 0.684 0.914 0.944 0.944 CA 1.331 19 residues pruned to eliminate duplicates Z: 26 17.637 1.862 0.657 0.492 0.920 0.520 CB 1.252 26 residues pruned to eliminate duplicates Z: 14 26.595 2.056 0.681 0.898 1.000 0.846 CA 1.527 14 residues pruned to eliminate duplicates Z: 30 44.178 2.330 1.006 0.659 0.966 0.793 CB 1.568 30 residues pruned to eliminate duplicates Z: 19 34.398 2.126 0.797 0.838 0.944 0.500 CB 1.680 19 residues pruned to eliminate duplicates Z: 15 12.406 2.053 0.713 0.298 0.786 0.357 CB 1.503 15 residues pruned to eliminate duplicates Z: 6 9.090 1.778 1.124 0.652 0.800 0.600 N 1.168 Z: 13 21.017 2.070 0.518 0.814 1.000 0.750 CB 1.470 13 residues pruned to eliminate duplicates Z: 14 20.547 1.980 0.625 0.820 0.923 0.769 CB 1.453 14 residues pruned to eliminate duplicates Z: 13 26.931 2.079 0.675 0.938 1.000 0.833 CB 1.553 14 residues pruned to eliminate duplicates Z: 20 28.561 2.037 0.886 0.895 0.842 0.684 CA 1.452 20 residues pruned to eliminate duplicates Z: 19 32.890 2.063 0.909 0.907 0.944 0.444 CA 1.480 19 residues pruned to eliminate duplicates Z: 39 22.611 2.074 0.718 0.362 0.842 0.421 CB 1.417 39 residues pruned to eliminate duplicates Z: 14 26.381 2.020 0.696 0.869 1.000 0.538 CB 1.560 13 residues pruned to eliminate duplicates Z: 17 38.716 2.254 0.937 0.861 0.938 0.562 CB 1.738 17 residues pruned to eliminate duplicates Z: 9 15.212 2.200 0.649 0.799 1.000 0.750 CB 1.141 9 residues pruned to eliminate duplicates Z: 13 24.266 2.063 0.772 0.879 0.917 0.583 CB 1.516 13 residues pruned to eliminate duplicates Z: 13 25.737 2.118 0.722 0.883 1.000 1.000 CB 1.472 13 residues pruned to eliminate duplicates Z: 19 44.559 2.119 1.058 0.857 1.000 0.556 CB 1.774 19 residues pruned to eliminate duplicates Z: 10 20.686 2.088 0.763 0.817 0.889 0.444 CB 1.600 10 residues pruned to eliminate duplicates Z: 21 14.529 1.901 0.645 0.395 0.900 0.550 CB 1.290 21 residues pruned to eliminate duplicates Z: 9 18.752 2.119 0.819 0.873 1.000 0.875 CB 1.253 9 residues pruned to eliminate duplicates Z: 19 41.277 2.134 1.012 0.851 0.944 0.444 CB 1.775 19 residues pruned to eliminate duplicates Z: 65 39.775 2.078 0.727 0.627 0.891 0.594 CB 1.381 46 residues pruned to eliminate duplicates Z: 33 46.332 2.237 0.894 0.660 0.969 0.656 CB 1.720 33 residues pruned to eliminate duplicates Z: 8 5.144 1.748 0.301 0.600 0.857 0.429 CB 0.906 8 residues pruned to eliminate duplicates Z: 6 5.654 1.810 0.267 0.810 1.000 0.800 CA 0.841 6 residues pruned to eliminate duplicates Z: 14 12.104 2.004 0.532 0.351 0.923 0.692 CB 1.391 14 residues pruned to eliminate duplicates Z: 11 22.333 2.151 0.807 0.853 0.900 0.500 CB 1.492 11 residues pruned to eliminate duplicates Z: 19 27.797 2.041 0.856 0.895 0.833 0.167 CA 1.488 19 residues pruned to eliminate duplicates Z: 18 20.110 2.048 0.859 0.436 0.941 0.706 CB 1.455 19 residues pruned to eliminate duplicates Z: 19 34.197 2.055 0.898 0.922 0.944 0.500 CB 1.539 19 residues pruned to eliminate duplicates Z: 14 36.159 2.362 0.993 0.881 0.923 0.538 CB 1.671 14 residues pruned to eliminate duplicates Z: 34 40.364 2.189 0.877 0.589 0.939 0.485 CB 1.671 34 residues pruned to eliminate duplicates Z: 13 28.540 2.170 0.769 0.881 1.000 0.500 CA 1.555 13 residues pruned to eliminate duplicates Z: 10 12.165 2.042 0.360 0.697 1.000 0.667 CB 1.220 10 residues pruned to eliminate duplicates Z: 8 17.006 2.273 0.823 0.894 1.000 0.571 CB 1.113 8 residues pruned to eliminate duplicates Z: 11 18.029 2.153 0.774 0.657 0.900 0.800 CB 1.434 11 residues pruned to eliminate duplicates Z: 12 27.128 2.145 0.844 0.850 1.000 0.636 CA 1.531 12 residues pruned to eliminate duplicates Z: 13 26.914 2.148 0.751 0.873 1.000 0.750 CA 1.505 13 residues pruned to eliminate duplicates Z: 12 23.115 1.957 0.811 0.857 0.909 0.727 CA 1.594 12 residues pruned to eliminate duplicates Z: 16 18.121 2.127 0.751 0.434 0.867 0.733 CB 1.552 16 residues pruned to eliminate duplicates Z: 9 16.232 2.202 0.656 0.851 1.000 0.625 CB 1.165 10 residues pruned to eliminate duplicates Z: 10 16.585 1.956 0.880 0.920 1.000 0.889 CB 1.058 9 residues pruned to eliminate duplicates Z: 11 22.731 2.063 0.629 0.906 0.900 0.800 CA 1.690 11 residues pruned to eliminate duplicates Z: 59 33.151 2.092 0.698 0.526 0.897 0.552 CB 1.332 60 residues pruned to eliminate duplicates Z: 16 29.739 2.275 0.869 0.752 0.867 0.400 CB 1.664 16 residues pruned to eliminate duplicates Z: 87 44.120 2.172 0.612 0.443 0.965 0.651 CB 1.493 87 residues pruned to eliminate duplicates Z: 12 21.605 2.023 0.810 0.815 1.000 0.727 CB 1.353 12 residues pruned to eliminate duplicates Z: 111 57.515 2.231 0.729 0.473 0.964 0.645 CB 1.516 111 residues pruned to eliminate duplicates Z: 13 23.501 2.073 0.706 0.915 0.917 0.500 CB 1.479 13 residues pruned to eliminate duplicates Z: 23 20.042 1.911 0.383 0.881 0.909 0.727 CA 1.287 23 residues pruned to eliminate duplicates Z: 9 25.211 2.294 0.955 0.925 0.875 0.625 CB 1.594 9 residues pruned to eliminate duplicates Z: 10 3.254 1.525 0.072 0.397 0.889 0.333 CB 0.832 Z: 19 31.885 2.050 0.928 0.896 0.944 0.222 CA 1.443 19 residues pruned to eliminate duplicates Z: 12 22.197 2.108 0.566 0.889 1.000 0.818 CA 1.459 12 residues pruned to eliminate duplicates Z: 18 25.336 2.270 0.800 0.614 0.882 0.765 CB 1.531 18 residues pruned to eliminate duplicates Z: 23 22.582 1.995 0.574 0.821 0.864 0.591 CA 1.344 23 residues pruned to eliminate duplicates Z: 10 20.798 2.096 0.875 0.844 1.000 0.778 CB 1.313 10 residues pruned to eliminate duplicates Z: 86 42.478 2.149 0.680 0.419 0.929 0.565 CB 1.495 86 residues pruned to eliminate duplicates Z: 26 25.080 2.091 0.926 0.400 0.880 0.560 CB 1.573 26 residues pruned to eliminate duplicates Z: 11 23.010 2.105 0.962 0.895 0.900 0.400 CB 1.403 11 residues pruned to eliminate duplicates Z: 18 41.494 2.230 0.896 0.849 1.000 0.588 CB 1.765 18 residues pruned to eliminate duplicates Z: 8 3.089 1.783 -0.279 0.477 1.000 0.571 CB 0.929 Z: 18 20.826 2.101 0.748 0.435 0.941 0.706 CB 1.563 18 residues pruned to eliminate duplicates Z: 20 29.184 2.019 0.734 0.887 0.947 0.684 CA 1.455 20 residues pruned to eliminate duplicates Z: 30 26.262 2.246 0.829 0.438 0.828 0.586 CB 1.529 30 residues pruned to eliminate duplicates Z: 38 31.540 2.120 0.735 0.496 0.919 0.649 CA 1.541 37 residues pruned to eliminate duplicates Z: 11 29.396 2.203 0.850 0.938 1.000 0.700 CB 1.586 11 residues pruned to eliminate duplicates Z: 7 11.954 2.048 0.125 0.891 1.000 1.000 CB 1.522 7 residues pruned to eliminate duplicates Z: 7 5.324 1.633 0.844 0.572 0.667 0.667 N 1.011 Z: 38 29.061 2.092 0.597 0.473 0.946 0.622 CB 1.553 38 residues pruned to eliminate duplicates Z: 41 19.487 1.980 0.632 0.345 0.875 0.575 CB 1.290 41 residues pruned to eliminate duplicates Z: 10 5.412 1.810 0.296 0.354 0.889 0.333 CB 1.013 Z: 10 6.625 1.657 0.686 0.372 0.778 0.444 CA 1.164 10 residues pruned to eliminate duplicates Z: 23 27.556 2.096 0.982 0.481 0.909 0.500 CA 1.586 23 residues pruned to eliminate duplicates Z: 58 34.789 2.146 0.665 0.430 0.912 0.649 CB 1.521 58 residues pruned to eliminate duplicates Z: 6 4.561 1.861 0.414 0.275 0.800 0.600 CB 1.250 Z: 21 33.064 2.097 0.899 0.668 1.000 0.750 CB 1.590 21 residues pruned to eliminate duplicates Z: 14 22.326 2.029 0.598 0.903 0.923 0.846 CA 1.475 14 residues pruned to eliminate duplicates Z: 12 22.527 2.116 0.585 0.891 0.909 0.818 CB 1.601 12 residues pruned to eliminate duplicates Z: 98 46.744 2.174 0.714 0.435 0.918 0.557 CB 1.485 98 residues pruned to eliminate duplicates Z: 11 35.733 2.224 1.156 0.938 1.000 0.800 CB 1.639 11 residues pruned to eliminate duplicates Z: 20 25.028 2.080 0.951 0.509 0.895 0.579 CB 1.566 20 residues pruned to eliminate duplicates Z: 7 4.842 1.580 0.717 0.517 0.833 0.667 N 0.860 Z: 22 12.110 1.977 0.428 0.467 0.857 0.571 CB 1.130 22 residues pruned to eliminate duplicates Z: 112 54.944 2.221 0.685 0.475 0.937 0.613 CB 1.526 112 residues pruned to eliminate duplicates Z: 43 35.840 2.136 0.718 0.544 0.929 0.643 CB 1.555 43 residues pruned to eliminate duplicates Z: 12 11.678 2.007 0.709 0.421 0.818 0.636 CB 1.361 12 residues pruned to eliminate duplicates Z: 20 20.509 2.091 0.795 0.520 0.947 0.684 CB 1.297 20 residues pruned to eliminate duplicates Z: 10 35.414 2.176 1.191 0.902 1.000 0.556 CB 1.767 10 residues pruned to eliminate duplicates Z: 33 27.067 2.049 0.667 0.692 0.844 0.469 CB 1.393 33 residues pruned to eliminate duplicates Z: 13 31.907 2.290 0.813 0.896 1.000 0.917 CA 1.589 13 residues pruned to eliminate duplicates Z: 65 45.372 2.253 0.868 0.481 0.953 0.562 CB 1.442 65 residues pruned to eliminate duplicates Z: 48 25.242 2.007 0.594 0.466 0.851 0.574 CB 1.400 48 residues pruned to eliminate duplicates Z: 16 19.427 2.028 0.909 0.660 0.933 0.533 CB 1.196 16 residues pruned to eliminate duplicates Z: 57 33.766 2.130 0.735 0.528 0.911 0.625 CB 1.304 57 residues pruned to eliminate duplicates Z: 11 10.921 1.798 0.677 0.659 0.900 0.800 CB 1.098 11 residues pruned to eliminate duplicates Z: 23 14.759 1.866 0.375 0.420 0.909 0.773 CB 1.466 33 residues pruned to eliminate duplicates Z: 23 21.225 1.984 0.769 0.456 0.909 0.545 CB 1.483 23 residues pruned to eliminate duplicates Z: 12 26.460 2.179 0.826 0.881 0.909 0.727 CB 1.597 12 residues pruned to eliminate duplicates Z: 8 7.894 1.609 0.505 0.592 0.857 0.571 CB 1.316 7 residues pruned to eliminate duplicates Z: 10 18.551 1.987 0.873 0.742 1.000 0.778 CB 1.338 10 residues pruned to eliminate duplicates Z: 59 32.006 2.065 0.594 0.530 0.914 0.569 CB 1.357 59 residues pruned to eliminate duplicates Z: 35 34.989 2.159 0.777 0.589 0.882 0.559 CB 1.628 35 residues pruned to eliminate duplicates Z: 27 16.093 1.913 0.707 0.397 0.808 0.346 CB 1.335 27 residues pruned to eliminate duplicates Z: 37 32.764 2.122 0.842 0.488 0.889 0.694 CB 1.590 37 residues pruned to eliminate duplicates Z: 12 5.232 1.973 0.436 0.191 0.727 0.273 CB 1.108 12 residues pruned to eliminate duplicates Z: 20 24.046 2.022 0.563 0.854 0.895 0.737 CA 1.440 20 residues pruned to eliminate duplicates Z: 15 29.056 2.214 0.847 0.831 0.929 0.571 CB 1.536 15 residues pruned to eliminate duplicates Z: 7 8.282 1.987 0.076 0.829 1.000 0.500 CB 1.190 7 residues pruned to eliminate duplicates Z: 12 22.209 2.159 0.462 0.874 1.000 0.636 CB 1.545 12 residues pruned to eliminate duplicates Z: 69 34.856 2.143 0.720 0.375 0.897 0.544 CB 1.461 69 residues pruned to eliminate duplicates Z: 6 7.643 1.990 0.244 0.730 1.000 0.800 CA 1.122 6 residues pruned to eliminate duplicates Z: 149 69.038 2.206 0.747 0.521 0.919 0.608 CB 1.570 155 residues pruned to eliminate duplicates Z: 22 30.374 2.062 0.938 0.689 0.952 0.714 CB 1.465 22 residues pruned to eliminate duplicates Z: 26 23.379 2.134 0.863 0.377 0.880 0.640 CB 1.525 26 residues pruned to eliminate duplicates Z: 44 43.903 2.216 0.771 0.554 0.977 0.674 CB 1.658 44 residues pruned to eliminate duplicates Z: 10 13.563 1.817 0.629 0.585 1.000 0.778 CA 1.408 10 residues pruned to eliminate duplicates Z: 8 8.676 1.736 0.122 0.817 1.000 0.714 CB 1.278 8 residues pruned to eliminate duplicates Z: 7 3.869 1.583 0.113 0.453 0.833 0.333 CB 1.129 Z: 41 45.166 2.200 0.890 0.666 0.900 0.625 CB 1.636 41 residues pruned to eliminate duplicates Z: 7 5.387 1.781 -0.040 0.678 0.833 0.833 CB 1.311 Z: 54 29.544 2.073 0.581 0.492 0.925 0.566 CB 1.351 54 residues pruned to eliminate duplicates Z: 26 24.531 2.136 0.824 0.379 0.920 0.640 CB 1.558 26 residues pruned to eliminate duplicates Z: 64 42.507 2.110 0.936 0.485 0.905 0.635 CB 1.472 64 residues pruned to eliminate duplicates Z: 22 32.391 2.174 1.001 0.656 0.905 0.762 CB 1.553 22 residues pruned to eliminate duplicates Z: 15 15.076 2.096 0.645 0.289 1.000 0.714 CB 1.482 15 residues pruned to eliminate duplicates Z: 50 38.598 2.134 0.656 0.539 0.959 0.592 CB 1.565 50 residues pruned to eliminate duplicates Z: 13 9.794 1.843 0.634 0.482 0.750 0.583 CB 1.275 13 residues pruned to eliminate duplicates Z: 20 30.397 1.977 0.888 0.898 0.895 0.684 CA 1.494 20 residues pruned to eliminate duplicates Z: 18 38.313 2.204 0.769 0.841 1.000 0.824 CB 1.777 18 residues pruned to eliminate duplicates Z: 24 21.058 2.181 0.610 0.470 0.913 0.652 CB 1.412 24 residues pruned to eliminate duplicates Z: 39 28.495 2.035 0.750 0.473 0.921 0.658 CB 1.449 39 residues pruned to eliminate duplicates Z: 9 7.781 1.711 0.238 0.564 1.000 0.625 CB 1.220 Z: 6 5.382 1.562 0.613 0.458 1.000 0.400 CB 0.997 6 residues pruned to eliminate duplicates Z: 15 36.771 2.316 0.863 0.893 1.000 0.571 CB 1.634 15 residues pruned to eliminate duplicates Z: 80 44.942 2.076 0.756 0.599 0.911 0.557 CB 1.386 80 residues pruned to eliminate duplicates Z: 6 2.388 1.502 -0.390 0.559 1.000 0.400 CB 1.101 Z: 9 15.931 2.071 0.636 0.876 1.000 0.875 CB 1.208 9 residues pruned to eliminate duplicates Z: 11 25.018 2.070 0.696 0.878 1.000 0.600 CA 1.635 11 residues pruned to eliminate duplicates Z: 8 3.594 1.677 -0.076 0.581 0.857 0.571 CB 0.946 Z: 12 13.682 1.989 0.465 0.745 0.909 0.818 CB 1.250 12 residues pruned to eliminate duplicates Z: 59 40.987 2.170 0.775 0.475 0.931 0.638 CB 1.539 59 residues pruned to eliminate duplicates Z: 26 35.068 2.180 0.705 0.679 0.920 0.560 CB 1.741 26 residues pruned to eliminate duplicates Z: 19 18.429 2.107 0.779 0.413 0.889 0.611 CB 1.428 19 residues pruned to eliminate duplicates Z: 19 32.936 2.050 0.954 0.927 0.944 0.667 CA 1.438 20 residues pruned to eliminate duplicates Z: 23 21.215 2.128 0.624 0.427 0.955 0.591 CB 1.479 23 residues pruned to eliminate duplicates Z: 24 24.563 2.222 0.732 0.469 0.957 0.739 CB 1.436 24 residues pruned to eliminate duplicates Z: 19 10.533 1.799 0.067 0.564 0.889 0.556 CB 1.368 27 residues pruned to eliminate duplicates Z: 6 2.207 1.792 -0.126 0.427 0.800 0.800 CB 0.851 Z: 15 11.502 2.031 0.401 0.373 0.786 0.643 CB 1.575 15 residues pruned to eliminate duplicates Z: 134 49.792 2.171 0.688 0.420 0.865 0.556 CB 1.481 134 residues pruned to eliminate duplicates Z: 6 8.104 1.894 0.743 0.732 1.000 1.000 CB 0.891 6 residues pruned to eliminate duplicates Z: 46 38.069 2.246 0.899 0.475 0.889 0.622 CB 1.535 46 residues pruned to eliminate duplicates Z: 10 21.307 2.113 0.799 0.914 0.889 0.667 CB 1.487 10 residues pruned to eliminate duplicates Z: 11 23.255 1.937 0.931 0.851 1.000 0.800 CA 1.455 11 residues pruned to eliminate duplicates Z: 7 6.442 1.872 -0.108 0.796 1.000 1.000 CB 1.216 6 residues pruned to eliminate duplicates Z: 7 6.546 2.066 -0.313 0.886 1.000 0.833 CB 1.359 7 residues pruned to eliminate duplicates Z: 63 39.577 2.111 0.786 0.472 0.903 0.581 CB 1.518 63 residues pruned to eliminate duplicates Z: 12 23.864 2.137 0.772 0.813 1.000 0.727 CB 1.447 12 residues pruned to eliminate duplicates Z: 84 44.647 2.179 0.750 0.449 0.940 0.530 CB 1.441 84 residues pruned to eliminate duplicates 7 1.873 1.190 -0.018 0.424 0.833 0.500 O 0.849 ? Z: 120 57.121 2.138 0.743 0.523 0.916 0.605 CB 1.499 200 residues pruned to eliminate duplicates Z: 10 20.968 2.087 0.887 0.917 0.889 0.889 CA 1.408 10 residues pruned to eliminate duplicates Z: 80 44.430 2.121 0.722 0.576 0.899 0.570 CB 1.415 9 residues pruned to eliminate duplicates Z: 10 5.221 1.821 0.082 0.618 0.889 0.667 CB 0.889 Z: 8 11.813 1.836 0.843 0.449 1.000 0.571 CB 1.391 8 residues pruned to eliminate duplicates Z: 6 3.501 1.620 0.900 0.390 0.800 0.400 CB 0.714 Z: 7 4.433 1.833 -0.253 0.607 1.000 0.667 CB 1.194 7 residues pruned to eliminate duplicates Z: 101 51.021 2.189 0.686 0.462 0.950 0.560 CB 1.513 101 residues pruned to eliminate duplicates Z: 27 24.878 2.125 0.941 0.464 0.846 0.538 CB 1.450 27 residues pruned to eliminate duplicates Z: 11 17.452 2.138 0.338 0.802 1.000 0.700 CB 1.481 11 residues pruned to eliminate duplicates Z: 62 34.594 2.100 0.625 0.471 0.918 0.607 CB 1.456 62 residues pruned to eliminate duplicates Z: 9 6.858 1.599 0.537 0.401 0.875 0.500 CA 1.252 9 residues pruned to eliminate duplicates Z: 12 6.818 1.785 0.113 0.468 0.818 0.636 CB 1.306 Z: 10 2.702 1.647 0.080 0.175 0.778 0.222 N 0.965 Z: 13 26.698 2.036 0.884 0.919 1.000 0.917 CB 1.416 13 residues pruned to eliminate duplicates Z: 9 3.370 1.422 0.555 0.315 0.625 0.375 C 1.058 Z: 6 2.776 1.773 -0.309 0.434 1.000 0.600 CB 1.086 Z: 21 12.702 1.851 0.370 0.422 0.900 0.450 CB 1.349 33 residues pruned to eliminate duplicates Z: 15 18.569 1.954 0.569 0.819 0.929 0.571 CB 1.321 15 residues pruned to eliminate duplicates Z: 6 9.248 1.971 0.201 0.861 1.000 0.800 CB 1.283 6 residues pruned to eliminate duplicates Z: 24 27.911 2.077 0.846 0.535 0.913 0.609 CB 1.606 24 residues pruned to eliminate duplicates Z: 18 39.226 2.180 0.829 0.835 1.000 0.706 CB 1.787 18 residues pruned to eliminate duplicates Z: 7 6.901 1.977 -0.165 0.811 1.000 1.000 CB 1.301 Z: 8 6.873 1.705 0.170 0.605 0.857 0.714 CB 1.375 9 residues pruned to eliminate duplicates Z: 28 26.701 2.023 0.878 0.498 0.889 0.556 CB 1.524 28 residues pruned to eliminate duplicates Z: 11 13.932 1.821 0.712 0.808 0.900 0.900 CB 1.200 11 residues pruned to eliminate duplicates Z: 7 5.005 1.868 0.575 0.236 0.833 0.500 CA 1.133 7 residues pruned to eliminate duplicates Z: 9 11.535 1.781 0.775 0.638 0.875 0.750 N 1.296 7 residues pruned to eliminate duplicates Z: 34 17.092 1.899 0.421 0.370 0.939 0.485 CB 1.349 34 residues pruned to eliminate duplicates Z: 63 38.302 2.108 0.711 0.477 0.935 0.661 CB 1.477 63 residues pruned to eliminate duplicates Z: 17 11.146 1.897 0.256 0.481 0.875 0.438 CB 1.362 24 residues pruned to eliminate duplicates Z: 19 34.441 2.120 0.691 0.871 1.000 0.722 CB 1.651 19 residues pruned to eliminate duplicates Z: 24 38.306 2.373 1.001 0.636 0.957 0.609 CB 1.548 24 residues pruned to eliminate duplicates Z: 23 23.838 2.079 0.477 0.624 0.955 0.727 CA 1.543 23 residues pruned to eliminate duplicates Z: 17 13.414 1.983 0.663 0.307 0.938 0.688 CB 1.344 16 residues pruned to eliminate duplicates Z: 19 23.002 2.090 0.911 0.412 0.944 0.611 CB 1.576 19 residues pruned to eliminate duplicates Z: 12 20.585 2.098 0.517 0.855 1.000 1.000 CA 1.439 12 residues pruned to eliminate duplicates Z: 7 3.419 1.498 0.043 0.408 1.000 0.667 CB 0.984 Z: 20 27.172 2.248 0.929 0.503 0.842 0.526 CA 1.701 20 residues pruned to eliminate duplicates Z: 53 28.623 2.154 0.712 0.338 0.885 0.577 CB 1.453 53 residues pruned to eliminate duplicates Z: 20 23.581 2.132 0.654 0.613 1.000 0.789 CB 1.378 20 residues pruned to eliminate duplicates Z: 65 34.554 2.079 0.673 0.522 0.906 0.531 CB 1.341 64 residues pruned to eliminate duplicates Z: 64 40.585 2.110 0.752 0.476 0.952 0.571 CB 1.488 64 residues pruned to eliminate duplicates Z: 6 4.922 1.844 -0.366 0.763 1.000 0.800 N 1.491 7 residues pruned to eliminate duplicates Z: 21 25.555 1.935 0.698 0.877 0.950 0.850 CA 1.329 21 residues pruned to eliminate duplicates Z: 8 5.318 1.511 0.357 0.377 1.000 0.286 O 1.118 8 residues pruned to eliminate duplicates Z: 48 40.734 2.133 0.712 0.602 0.936 0.638 CB 1.577 48 residues pruned to eliminate duplicates Z: 7 5.878 1.819 -0.062 0.626 1.000 0.667 CB 1.250 7 residues pruned to eliminate duplicates Z: 73 49.335 2.141 0.882 0.542 0.903 0.653 CB 1.534 73 residues pruned to eliminate duplicates Z: 10 4.424 1.517 0.539 0.325 0.778 0.444 C 0.985 Z: 15 34.483 2.270 0.869 0.886 0.929 0.500 CB 1.688 15 residues pruned to eliminate duplicates Z: 35 28.926 2.110 0.623 0.524 0.912 0.588 CB 1.551 35 residues pruned to eliminate duplicates Z: 15 24.047 2.149 0.944 0.512 0.929 0.571 CB 1.637 16 residues pruned to eliminate duplicates Z: 8 3.889 1.688 0.308 0.582 0.857 0.571 CB 0.718 Z: 6 5.750 2.023 -0.324 0.865 1.000 0.800 CB 1.377 6 residues pruned to eliminate duplicates Z: 57 29.630 2.109 0.608 0.513 0.893 0.500 CB 1.290 57 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 20 24.250 1.977 0.623 0.901 0.947 0.789 CA 1.307 20 residues pruned to eliminate duplicates Z: 24 28.659 2.050 0.650 0.742 0.957 0.739 CB 1.486 24 residues pruned to eliminate duplicates Z: 80 46.648 2.098 0.759 0.588 0.924 0.557 CB 1.415 80 residues pruned to eliminate duplicates Z: 19 27.765 2.014 0.778 0.908 0.944 0.667 CA 1.375 19 residues pruned to eliminate duplicates Z: 19 29.377 2.074 0.736 0.901 0.944 0.667 CA 1.453 19 residues pruned to eliminate duplicates Z: 19 31.198 2.102 0.883 0.900 0.889 0.667 CA 1.493 19 residues pruned to eliminate duplicates Z: 23 26.157 2.056 0.736 0.758 0.864 0.636 CB 1.438 23 residues pruned to eliminate duplicates Z: 19 37.982 2.109 1.100 0.893 0.944 0.500 CA 1.537 19 residues pruned to eliminate duplicates Z: 22 27.758 2.027 0.747 0.800 0.905 0.286 CA 1.454 22 residues pruned to eliminate duplicates Z: 22 32.410 2.160 0.991 0.750 0.857 0.571 CB 1.535 22 residues pruned to eliminate duplicates Z: 23 30.896 2.124 0.692 0.764 0.955 0.545 CB 1.519 23 residues pruned to eliminate duplicates Z: 25 31.139 2.052 0.829 0.747 0.917 0.583 CB 1.481 25 residues pruned to eliminate duplicates Z: 22 30.476 2.090 0.782 0.783 0.905 0.619 CB 1.539 22 residues pruned to eliminate duplicates Z: 22 32.273 2.138 0.745 0.803 0.952 0.571 CB 1.521 22 residues pruned to eliminate duplicates Z: 24 30.714 2.062 0.810 0.752 0.957 0.348 CB 1.433 24 residues pruned to eliminate duplicates Z: 22 28.967 2.105 0.877 0.755 0.857 0.524 CB 1.487 22 residues pruned to eliminate duplicates Z: 23 27.389 2.068 0.706 0.768 0.864 0.545 CB 1.511 23 residues pruned to eliminate duplicates Z: 23 30.061 2.059 0.839 0.758 0.909 0.409 CB 1.480 23 residues pruned to eliminate duplicates Z: 22 31.015 2.104 0.919 0.754 0.905 0.524 CB 1.477 22 residues pruned to eliminate duplicates Z: 34 32.971 2.089 0.705 0.681 0.939 0.606 CB 1.452 34 residues pruned to eliminate duplicates Z: 28 28.096 2.005 0.624 0.712 0.926 0.556 CB 1.481 28 residues pruned to eliminate duplicates Z: 80 43.965 2.111 0.699 0.579 0.911 0.544 CB 1.402 80 residues pruned to eliminate duplicates Z: 80 44.550 2.110 0.719 0.580 0.911 0.544 CB 1.404 80 residues pruned to eliminate duplicates Z: 12 14.362 2.141 0.563 0.568 0.909 0.818 CB 1.333 12 residues pruned to eliminate duplicates Z: 68 39.852 2.098 0.721 0.610 0.851 0.493 CB 1.429 68 residues pruned to eliminate duplicates Z: 35 33.744 2.114 0.778 0.703 0.853 0.618 CB 1.500 35 residues pruned to eliminate duplicates Z: 48 32.935 2.112 0.764 0.592 0.851 0.404 CB 1.387 48 residues pruned to eliminate duplicates Z: 39 29.609 2.105 0.808 0.620 0.842 0.447 CB 1.338 39 residues pruned to eliminate duplicates Z: 12 17.589 2.184 0.851 0.683 0.909 0.636 CB 1.220 12 residues pruned to eliminate duplicates Z: 62 28.096 2.045 0.636 0.491 0.852 0.475 CB 1.273 62 residues pruned to eliminate duplicates Z: 81 40.411 2.095 0.740 0.576 0.850 0.588 CB 1.355 81 residues pruned to eliminate duplicates Z: 7 3.924 1.555 0.612 0.178 0.833 0.333 CB 1.131 7 residues pruned to eliminate duplicates Z: 80 41.837 2.073 0.715 0.577 0.886 0.608 CB 1.387 80 residues pruned to eliminate duplicates Z: 57 34.686 2.120 0.758 0.530 0.875 0.518 CB 1.380 57 residues pruned to eliminate duplicates Z: 58 35.811 2.129 0.767 0.526 0.877 0.579 CB 1.401 58 residues pruned to eliminate duplicates Z: 57 36.276 2.127 0.737 0.518 0.929 0.589 CB 1.388 57 residues pruned to eliminate duplicates Z: 34 24.349 2.026 0.706 0.524 0.909 0.424 CB 1.318 34 residues pruned to eliminate duplicates Z: 57 34.469 2.125 0.767 0.494 0.911 0.643 CB 1.354 57 residues pruned to eliminate duplicates Z: 57 37.524 2.114 0.766 0.541 0.946 0.571 CB 1.364 57 residues pruned to eliminate duplicates Z: 80 39.146 2.117 0.640 0.561 0.873 0.494 CB 1.369 80 residues pruned to eliminate duplicates Z: 57 34.246 2.130 0.664 0.522 0.946 0.571 CB 1.335 57 residues pruned to eliminate duplicates Z: 56 33.118 2.114 0.745 0.528 0.873 0.491 CB 1.349 56 residues pruned to eliminate duplicates Z: 57 35.068 2.107 0.674 0.539 0.946 0.589 CB 1.352 57 residues pruned to eliminate duplicates Z: 47 28.241 2.068 0.718 0.481 0.891 0.522 CB 1.340 47 residues pruned to eliminate duplicates Z: 45 28.482 2.125 0.673 0.490 0.864 0.591 CB 1.413 45 residues pruned to eliminate duplicates Z: 57 32.460 2.091 0.702 0.553 0.893 0.571 CB 1.296 57 residues pruned to eliminate duplicates Z: 81 44.513 2.097 0.748 0.576 0.900 0.538 CB 1.402 81 residues pruned to eliminate duplicates Z: 57 33.075 2.104 0.732 0.533 0.911 0.625 CB 1.290 57 residues pruned to eliminate duplicates Z: 57 33.178 2.123 0.700 0.514 0.893 0.571 CB 1.356 57 residues pruned to eliminate duplicates Z: 61 33.170 2.108 0.673 0.446 0.933 0.583 CB 1.376 62 residues pruned to eliminate duplicates Z: 13 27.859 2.082 0.849 0.918 1.000 0.667 CB 1.474 13 residues pruned to eliminate duplicates Z: 32 30.534 2.140 0.755 0.582 0.903 0.645 CB 1.494 32 residues pruned to eliminate duplicates Z: 57 33.927 2.067 0.701 0.528 0.946 0.554 CB 1.325 57 residues pruned to eliminate duplicates Z: 37 29.917 2.100 0.799 0.526 0.917 0.528 CB 1.403 37 residues pruned to eliminate duplicates Z: 56 38.183 2.150 0.901 0.521 0.873 0.600 CB 1.414 56 residues pruned to eliminate duplicates Z: 48 30.309 2.106 0.705 0.480 0.915 0.532 CB 1.374 48 residues pruned to eliminate duplicates Z: 46 25.980 2.048 0.634 0.539 0.889 0.444 CB 1.253 46 residues pruned to eliminate duplicates Z: 55 37.651 2.107 0.816 0.528 0.944 0.481 CB 1.379 55 residues pruned to eliminate duplicates Z: 37 28.034 2.131 0.726 0.530 0.889 0.444 CB 1.388 37 residues pruned to eliminate duplicates Z: 45 28.437 2.082 0.761 0.497 0.909 0.523 CB 1.290 45 residues pruned to eliminate duplicates Z: 57 32.880 2.092 0.734 0.543 0.911 0.464 CB 1.275 57 residues pruned to eliminate duplicates Z: 19 15.268 1.998 0.637 0.438 0.833 0.556 CB 1.408 19 residues pruned to eliminate duplicates Z: 48 24.233 2.050 0.691 0.468 0.809 0.404 CB 1.303 48 residues pruned to eliminate duplicates Z: 7 4.742 1.835 0.458 0.204 0.833 0.333 CB 1.234 7 residues pruned to eliminate duplicates Z: 18 21.130 2.107 0.893 0.426 0.941 0.588 CB 1.474 18 residues pruned to eliminate duplicates Z: 18 16.601 2.071 0.636 0.380 0.882 0.529 CB 1.530 18 residues pruned to eliminate duplicates Z: 18 22.072 2.106 0.919 0.427 0.941 0.588 CB 1.518 18 residues pruned to eliminate duplicates Z: 17 18.145 2.130 0.807 0.377 0.875 0.562 CA 1.536 17 residues pruned to eliminate duplicates Z: 18 18.291 2.094 0.811 0.404 0.882 0.588 CB 1.467 18 residues pruned to eliminate duplicates Z: 18 15.690 2.042 0.587 0.407 0.882 0.529 CB 1.468 18 residues pruned to eliminate duplicates Z: 19 17.177 1.968 0.818 0.423 0.889 0.611 CB 1.379 19 residues pruned to eliminate duplicates Z: 59 34.131 2.091 0.768 0.516 0.897 0.517 CB 1.331 59 residues pruned to eliminate duplicates Z: 20 19.802 2.038 0.790 0.420 0.895 0.632 CA 1.513 20 residues pruned to eliminate duplicates Z: 33 32.019 2.100 0.938 0.613 0.906 0.500 CB 1.379 33 residues pruned to eliminate duplicates Z: 20 18.406 1.938 0.796 0.467 0.947 0.579 CB 1.325 20 residues pruned to eliminate duplicates Z: 56 35.591 2.074 0.773 0.508 0.945 0.618 CB 1.370 56 residues pruned to eliminate duplicates Z: 33 26.587 2.038 0.758 0.523 0.906 0.406 CB 1.415 33 residues pruned to eliminate duplicates Z: 43 23.785 1.966 0.613 0.441 0.905 0.381 CB 1.359 43 residues pruned to eliminate duplicates Z: 57 32.494 2.074 0.753 0.493 0.893 0.500 CB 1.347 57 residues pruned to eliminate duplicates Z: 20 16.806 1.909 0.731 0.420 0.947 0.632 CB 1.339 20 residues pruned to eliminate duplicates Z: 26 16.788 2.023 0.564 0.417 0.880 0.440 CB 1.315 26 residues pruned to eliminate duplicates Z: 24 20.687 2.135 0.614 0.435 0.913 0.565 CB 1.467 24 residues pruned to eliminate duplicates Z: 11 24.078 2.216 1.168 0.726 0.900 0.500 CB 1.436 11 residues pruned to eliminate duplicates Z: 24 21.395 2.176 0.691 0.433 0.913 0.652 CB 1.424 24 residues pruned to eliminate duplicates Z: 24 23.311 2.215 0.790 0.445 0.913 0.652 CB 1.420 24 residues pruned to eliminate duplicates Z: 25 24.092 2.142 0.819 0.449 0.958 0.542 CB 1.389 25 residues pruned to eliminate duplicates Z: 24 22.508 2.169 0.676 0.437 0.957 0.739 CB 1.440 24 residues pruned to eliminate duplicates Z: 24 25.154 2.210 0.831 0.458 0.957 0.783 CB 1.414 24 residues pruned to eliminate duplicates Z: 25 24.772 2.159 0.788 0.485 0.958 0.750 CB 1.388 25 residues pruned to eliminate duplicates Z: 11 18.396 2.118 0.637 0.790 0.900 0.600 CB 1.444 11 residues pruned to eliminate duplicates Z: 24 24.406 2.200 0.763 0.452 0.957 0.739 CB 1.441 24 residues pruned to eliminate duplicates Z: 24 20.934 2.172 0.617 0.420 0.957 0.696 CB 1.412 24 residues pruned to eliminate duplicates Z: 25 21.029 2.121 0.590 0.452 0.958 0.625 CB 1.395 25 residues pruned to eliminate duplicates Z: 24 22.764 2.201 0.637 0.443 0.957 0.522 CB 1.460 24 residues pruned to eliminate duplicates Z: 22 15.576 2.067 0.601 0.297 0.905 0.381 CB 1.424 22 residues pruned to eliminate duplicates Z: 16 11.991 2.075 0.460 0.258 1.000 0.467 CB 1.349 16 residues pruned to eliminate duplicates Z: 22 17.613 2.071 0.755 0.366 0.905 0.476 CB 1.350 22 residues pruned to eliminate duplicates Z: 15 14.150 2.117 0.643 0.281 0.929 0.714 CB 1.499 15 residues pruned to eliminate duplicates Z: 25 22.199 2.087 0.749 0.439 0.958 0.458 CB 1.379 25 residues pruned to eliminate duplicates Z: 24 24.308 2.197 0.774 0.472 0.957 0.522 CB 1.399 24 residues pruned to eliminate duplicates Z: 23 19.034 2.028 0.875 0.357 0.955 0.636 CB 1.304 23 residues pruned to eliminate duplicates Z: 24 24.304 2.207 0.730 0.473 0.957 0.609 CB 1.426 24 residues pruned to eliminate duplicates Z: 23 18.701 2.000 0.851 0.355 0.864 0.500 CB 1.458 23 residues pruned to eliminate duplicates Z: 41 36.523 2.199 0.859 0.611 0.875 0.575 CB 1.453 41 residues pruned to eliminate duplicates Z: 9 17.275 2.113 0.930 0.843 1.000 0.500 CB 1.115 9 residues pruned to eliminate duplicates Z: 17 23.172 2.114 0.845 0.670 0.938 0.625 CB 1.354 17 residues pruned to eliminate duplicates Z: 50 42.732 2.181 0.792 0.605 0.939 0.490 CB 1.506 50 residues pruned to eliminate duplicates Z: 17 19.716 2.148 0.712 0.655 0.938 0.562 CB 1.238 17 residues pruned to eliminate duplicates Z: 15 24.724 2.298 0.908 0.715 1.000 0.643 CB 1.240 16 residues pruned to eliminate duplicates Z: 12 12.774 2.062 0.907 0.639 1.000 0.545 CB 0.860 12 residues pruned to eliminate duplicates Z: 39 31.748 2.134 0.771 0.568 0.895 0.579 CB 1.425 39 residues pruned to eliminate duplicates Z: 42 39.118 2.198 0.805 0.617 0.902 0.561 CB 1.528 41 residues pruned to eliminate duplicates Z: 6 7.874 1.629 0.918 0.480 1.000 1.000 CA 1.149 6 residues pruned to eliminate duplicates Z: 17 23.469 2.095 0.822 0.677 1.000 0.688 CB 1.306 17 residues pruned to eliminate duplicates Z: 40 39.329 2.209 0.757 0.639 0.949 0.538 CB 1.502 40 residues pruned to eliminate duplicates Z: 51 46.719 2.197 0.924 0.642 0.920 0.600 CB 1.488 51 residues pruned to eliminate duplicates Z: 25 32.602 2.163 0.762 0.620 0.917 0.625 CB 1.701 25 residues pruned to eliminate duplicates Z: 25 32.997 2.180 0.813 0.650 0.875 0.583 CB 1.694 25 residues pruned to eliminate duplicates Z: 158 67.357 2.204 0.731 0.475 0.936 0.618 CB 1.544 158 residues pruned to eliminate duplicates Z: 158 66.158 2.210 0.706 0.469 0.936 0.510 CB 1.543 158 residues pruned to eliminate duplicates Z: 35 40.660 2.178 0.830 0.609 0.971 0.529 CB 1.626 35 residues pruned to eliminate duplicates Z: 41 33.035 2.073 0.869 0.520 0.875 0.550 CB 1.511 41 residues pruned to eliminate duplicates Z: 25 36.648 2.164 0.847 0.663 1.000 0.667 CB 1.610 25 residues pruned to eliminate duplicates Z: 51 46.822 2.191 0.788 0.565 0.940 0.480 CB 1.688 75 residues pruned to eliminate duplicates Z: 19 45.575 2.181 1.097 0.814 1.000 0.611 CB 1.787 19 residues pruned to eliminate duplicates Z: 27 31.870 2.126 0.796 0.583 0.885 0.538 CB 1.710 27 residues pruned to eliminate duplicates Z: 34 40.292 2.208 0.754 0.616 0.939 0.576 CB 1.728 34 residues pruned to eliminate duplicates Z: 25 34.331 2.174 0.876 0.601 0.958 0.542 CB 1.628 25 residues pruned to eliminate duplicates Z: 55 34.011 2.066 0.728 0.420 0.889 0.500 CB 1.586 55 residues pruned to eliminate duplicates Z: 178 64.913 2.185 0.733 0.442 0.904 0.582 CB 1.513 178 residues pruned to eliminate duplicates Z: 39 32.262 2.088 0.772 0.556 0.868 0.684 CB 1.542 39 residues pruned to eliminate duplicates Z: 25 31.838 2.202 0.746 0.600 0.875 0.625 CB 1.757 25 residues pruned to eliminate duplicates Z: 138 59.965 2.215 0.739 0.463 0.905 0.584 CB 1.526 138 residues pruned to eliminate duplicates Z: 50 45.716 2.150 0.865 0.605 0.959 0.551 CB 1.537 50 residues pruned to eliminate duplicates Z: 47 38.221 2.187 0.753 0.483 0.913 0.630 CB 1.639 47 residues pruned to eliminate duplicates Z: 34 44.170 2.229 0.775 0.631 0.970 0.545 CB 1.772 34 residues pruned to eliminate duplicates Z: 135 63.193 2.218 0.721 0.469 0.940 0.590 CB 1.571 135 residues pruned to eliminate duplicates Z: 26 30.970 2.072 0.730 0.623 0.920 0.560 CA 1.672 26 residues pruned to eliminate duplicates Z: 35 41.963 2.189 0.799 0.600 0.971 0.618 CB 1.712 35 residues pruned to eliminate duplicates Z: 181 69.299 2.187 0.746 0.464 0.911 0.600 CB 1.541 181 residues pruned to eliminate duplicates Z: 158 67.010 2.211 0.703 0.482 0.917 0.586 CB 1.576 158 residues pruned to eliminate duplicates Z: 34 50.651 2.263 0.869 0.668 1.000 0.697 CB 1.786 34 residues pruned to eliminate duplicates Z: 50 45.358 2.165 0.910 0.546 0.918 0.653 CB 1.631 50 residues pruned to eliminate duplicates Z: 45 40.432 2.232 0.759 0.517 0.886 0.591 CB 1.721 45 residues pruned to eliminate duplicates Z: 34 39.439 2.201 0.820 0.650 0.879 0.727 CB 1.696 34 residues pruned to eliminate duplicates Z: 138 61.309 2.211 0.764 0.466 0.898 0.540 CB 1.549 138 residues pruned to eliminate duplicates Z: 76 53.914 2.238 0.797 0.540 0.933 0.613 CB 1.596 76 residues pruned to eliminate duplicates Z: 45 41.943 2.215 0.865 0.530 0.886 0.682 CB 1.676 45 residues pruned to eliminate duplicates Z: 142 67.473 2.222 0.824 0.464 0.922 0.610 CB 1.578 142 residues pruned to eliminate duplicates Z: 46 39.291 2.201 0.779 0.519 0.911 0.644 CB 1.611 46 residues pruned to eliminate duplicates Z: 135 64.736 2.218 0.781 0.477 0.933 0.590 CB 1.553 135 residues pruned to eliminate duplicates Z: 124 54.745 2.210 0.698 0.438 0.935 0.593 CB 1.500 124 residues pruned to eliminate duplicates Z: 89 58.676 2.254 0.880 0.571 0.909 0.568 CB 1.516 89 residues pruned to eliminate duplicates Z: 173 71.775 2.217 0.799 0.498 0.919 0.640 CB 1.497 173 residues pruned to eliminate duplicates Z: 81 53.440 2.237 0.784 0.528 0.938 0.613 CB 1.554 81 residues pruned to eliminate duplicates Z: 51 40.702 2.181 0.863 0.455 0.940 0.680 CB 1.578 51 residues pruned to eliminate duplicates Z: 124 59.964 2.213 0.814 0.431 0.943 0.585 CB 1.534 124 residues pruned to eliminate duplicates Z: 124 54.443 2.203 0.694 0.436 0.927 0.610 CB 1.516 124 residues pruned to eliminate duplicates Z: 116 50.897 2.215 0.604 0.455 0.922 0.583 CB 1.517 116 residues pruned to eliminate duplicates Z: 135 59.753 2.213 0.733 0.472 0.888 0.612 CB 1.561 135 residues pruned to eliminate duplicates Z: 61 42.236 2.210 0.873 0.484 0.883 0.600 CB 1.516 61 residues pruned to eliminate duplicates Z: 156 66.868 2.220 0.758 0.479 0.897 0.587 CB 1.568 156 residues pruned to eliminate duplicates Z: 11 11.469 2.262 0.807 0.294 0.700 0.600 CB 1.597 11 residues pruned to eliminate duplicates Z: 117 52.651 2.206 0.693 0.453 0.922 0.603 CB 1.490 117 residues pruned to eliminate duplicates Z: 57 39.104 2.283 0.645 0.492 0.929 0.625 CB 1.511 57 residues pruned to eliminate duplicates Z: 112 52.910 2.208 0.664 0.469 0.928 0.568 CB 1.520 112 residues pruned to eliminate duplicates Z: 114 56.385 2.227 0.744 0.466 0.938 0.602 CB 1.507 114 residues pruned to eliminate duplicates Z: 113 56.725 2.224 0.742 0.475 0.929 0.616 CB 1.528 113 residues pruned to eliminate duplicates Z: 21 36.775 2.315 1.140 0.564 0.950 0.600 CB 1.643 21 residues pruned to eliminate duplicates Z: 27 34.357 2.168 1.134 0.476 0.885 0.615 CB 1.687 27 residues pruned to eliminate duplicates Z: 25 33.058 2.253 1.030 0.535 0.833 0.458 CB 1.711 25 residues pruned to eliminate duplicates Z: 51 37.512 2.206 0.975 0.434 0.860 0.540 CB 1.516 51 residues pruned to eliminate duplicates Z: 174 70.266 2.212 0.766 0.485 0.913 0.590 CB 1.520 174 residues pruned to eliminate duplicates Z: 112 49.888 2.171 0.619 0.461 0.928 0.577 CB 1.511 112 residues pruned to eliminate duplicates Z: 96 42.516 2.157 0.667 0.428 0.916 0.547 CB 1.428 96 residues pruned to eliminate duplicates Z: 112 55.632 2.219 0.739 0.470 0.928 0.631 CB 1.520 112 residues pruned to eliminate duplicates Z: 111 60.547 2.245 0.754 0.493 0.955 0.645 CB 1.546 111 residues pruned to eliminate duplicates Z: 113 56.857 2.225 0.712 0.478 0.946 0.589 CB 1.523 113 residues pruned to eliminate duplicates Z: 113 57.709 2.229 0.731 0.482 0.929 0.580 CB 1.549 113 residues pruned to eliminate duplicates Z: 112 57.355 2.234 0.709 0.476 0.937 0.550 CB 1.559 112 residues pruned to eliminate duplicates Z: 112 53.231 2.234 0.691 0.469 0.910 0.568 CB 1.517 112 residues pruned to eliminate duplicates Z: 166 63.350 2.166 0.744 0.459 0.903 0.576 CB 1.508 166 residues pruned to eliminate duplicates Z: 113 54.095 2.215 0.624 0.479 0.964 0.571 CB 1.505 113 residues pruned to eliminate duplicates Z: 72 39.405 2.242 0.660 0.439 0.930 0.493 CB 1.439 72 residues pruned to eliminate duplicates Z: 30 46.118 2.364 0.998 0.676 0.966 0.793 CB 1.598 30 residues pruned to eliminate duplicates Z: 113 56.844 2.221 0.709 0.475 0.938 0.598 CB 1.548 113 residues pruned to eliminate duplicates Z: 124 53.507 2.209 0.716 0.434 0.919 0.610 CB 1.483 124 residues pruned to eliminate duplicates Z: 117 49.911 2.188 0.657 0.466 0.879 0.647 CB 1.504 117 residues pruned to eliminate duplicates Z: 89 49.745 2.230 0.742 0.476 0.932 0.614 CB 1.500 89 residues pruned to eliminate duplicates Z: 40 33.805 2.303 0.721 0.495 0.897 0.590 CB 1.530 40 residues pruned to eliminate duplicates Z: 112 56.780 2.221 0.674 0.479 0.964 0.622 CB 1.536 112 residues pruned to eliminate duplicates Z: 82 36.813 2.202 0.686 0.394 0.864 0.556 CB 1.426 82 residues pruned to eliminate duplicates Z: 112 58.690 2.247 0.747 0.480 0.937 0.613 CB 1.546 112 residues pruned to eliminate duplicates Z: 84 41.266 2.182 0.691 0.410 0.892 0.530 CB 1.512 84 residues pruned to eliminate duplicates Z: 31 17.887 2.157 0.449 0.309 0.933 0.467 CB 1.384 31 residues pruned to eliminate duplicates Z: 113 52.750 2.213 0.676 0.453 0.920 0.616 CB 1.533 113 residues pruned to eliminate duplicates Z: 112 51.113 2.215 0.679 0.453 0.919 0.595 CB 1.490 112 residues pruned to eliminate duplicates Z: 84 35.808 2.164 0.534 0.392 0.892 0.506 CB 1.489 84 residues pruned to eliminate duplicates Z: 159 64.784 2.192 0.732 0.477 0.911 0.608 CB 1.526 159 residues pruned to eliminate duplicates Z: 65 34.900 2.151 0.650 0.373 0.953 0.469 CB 1.477 65 residues pruned to eliminate duplicates Z: 87 38.808 2.110 0.587 0.412 0.942 0.523 CB 1.454 87 residues pruned to eliminate duplicates Z: 28 19.587 2.197 0.635 0.358 0.889 0.556 CB 1.375 28 residues pruned to eliminate duplicates Z: 84 44.299 2.174 0.703 0.417 0.952 0.530 CB 1.505 84 residues pruned to eliminate duplicates Z: 113 45.724 2.151 0.723 0.400 0.893 0.589 CB 1.451 113 residues pruned to eliminate duplicates Z: 113 60.406 2.233 0.759 0.466 0.982 0.598 CB 1.532 113 residues pruned to eliminate duplicates Z: 102 50.370 2.165 0.753 0.434 0.950 0.564 CB 1.488 102 residues pruned to eliminate duplicates Z: 83 42.208 2.176 0.608 0.424 0.951 0.585 CB 1.516 83 residues pruned to eliminate duplicates Z: 82 37.037 2.161 0.603 0.427 0.889 0.580 CB 1.441 82 residues pruned to eliminate duplicates Z: 87 44.587 2.172 0.714 0.432 0.930 0.616 CB 1.489 87 residues pruned to eliminate duplicates Z: 87 44.003 2.164 0.674 0.433 0.942 0.558 CB 1.491 87 residues pruned to eliminate duplicates Z: 85 44.439 2.171 0.692 0.426 0.940 0.571 CB 1.515 85 residues pruned to eliminate duplicates Z: 87 45.338 2.173 0.667 0.442 0.942 0.605 CB 1.520 87 residues pruned to eliminate duplicates Z: 87 42.729 2.164 0.750 0.403 0.895 0.605 CB 1.505 87 residues pruned to eliminate duplicates Z: 87 40.759 2.146 0.734 0.415 0.884 0.605 CB 1.461 87 residues pruned to eliminate duplicates Z: 84 42.277 2.167 0.696 0.413 0.928 0.627 CB 1.491 84 residues pruned to eliminate duplicates Z: 113 58.537 2.220 0.741 0.472 0.955 0.589 CB 1.542 113 residues pruned to eliminate duplicates Z: 61 34.893 2.160 0.750 0.372 0.950 0.533 CB 1.439 61 residues pruned to eliminate duplicates Z: 94 50.124 2.222 0.805 0.440 0.935 0.591 CB 1.474 94 residues pruned to eliminate duplicates Z: 86 44.097 2.155 0.749 0.425 0.918 0.576 CB 1.495 86 residues pruned to eliminate duplicates Z: 85 43.354 2.156 0.760 0.419 0.929 0.619 CB 1.461 85 residues pruned to eliminate duplicates Z: 112 57.892 2.214 0.740 0.476 0.955 0.667 CB 1.532 112 residues pruned to eliminate duplicates Z: 56 39.092 2.180 0.717 0.468 0.927 0.545 CB 1.569 56 residues pruned to eliminate duplicates Z: 56 37.284 2.153 0.649 0.448 0.945 0.545 CB 1.579 56 residues pruned to eliminate duplicates Z: 87 44.367 2.141 0.764 0.429 0.930 0.570 CB 1.466 87 residues pruned to eliminate duplicates Z: 78 39.043 2.117 0.677 0.449 0.896 0.506 CB 1.474 78 residues pruned to eliminate duplicates Z: 84 45.326 2.172 0.752 0.409 0.964 0.639 CB 1.491 84 residues pruned to eliminate duplicates Z: 88 40.277 2.148 0.619 0.409 0.931 0.621 CB 1.467 88 residues pruned to eliminate duplicates Z: 54 38.666 2.198 0.642 0.465 0.943 0.566 CB 1.617 54 residues pruned to eliminate duplicates Z: 88 38.985 2.089 0.664 0.407 0.920 0.598 CB 1.442 88 residues pruned to eliminate duplicates Z: 63 31.257 2.072 0.651 0.405 0.855 0.548 CB 1.499 63 residues pruned to eliminate duplicates Z: 85 45.699 2.162 0.777 0.420 0.940 0.560 CB 1.500 85 residues pruned to eliminate duplicates Z: 56 39.113 2.168 0.755 0.459 0.909 0.618 CB 1.591 56 residues pruned to eliminate duplicates Z: 65 34.974 2.134 0.807 0.366 0.922 0.500 CB 1.420 65 residues pruned to eliminate duplicates Z: 17 13.155 1.969 0.660 0.416 0.812 0.500 CB 1.352 17 residues pruned to eliminate duplicates Z: 112 58.195 2.218 0.757 0.475 0.955 0.577 CB 1.522 112 residues pruned to eliminate duplicates Z: 85 43.969 2.163 0.773 0.414 0.940 0.512 CB 1.455 85 residues pruned to eliminate duplicates Z: 61 33.571 2.163 0.630 0.379 0.933 0.567 CB 1.499 61 residues pruned to eliminate duplicates Z: 57 33.265 2.126 0.679 0.437 0.875 0.607 CB 1.519 57 residues pruned to eliminate duplicates Z: 76 42.776 2.171 0.661 0.452 0.933 0.653 CB 1.542 82 residues pruned to eliminate duplicates Z: 33 28.857 2.146 0.707 0.400 0.969 0.594 CB 1.598 33 residues pruned to eliminate duplicates Z: 68 38.653 2.101 0.639 0.465 0.970 0.597 CB 1.466 68 residues pruned to eliminate duplicates Z: 85 44.283 2.161 0.712 0.403 0.964 0.595 CB 1.501 85 residues pruned to eliminate duplicates Z: 83 45.987 2.192 0.753 0.423 0.951 0.598 CB 1.506 83 residues pruned to eliminate duplicates Z: 23 16.151 1.935 0.429 0.381 0.909 0.682 CB 1.555 23 residues pruned to eliminate duplicates Z: 87 43.100 2.171 0.676 0.421 0.907 0.581 CB 1.529 87 residues pruned to eliminate duplicates Z: 120 52.176 2.189 0.729 0.440 0.891 0.521 CB 1.510 120 residues pruned to eliminate duplicates Z: 61 36.827 2.172 0.792 0.384 0.950 0.600 CB 1.455 61 residues pruned to eliminate duplicates Z: 81 41.286 2.191 0.620 0.420 0.938 0.613 CB 1.507 81 residues pruned to eliminate duplicates Z: 93 45.063 2.139 0.753 0.425 0.935 0.609 CB 1.449 109 residues pruned to eliminate duplicates Z: 90 45.807 2.159 0.623 0.442 0.978 0.607 CB 1.506 90 residues pruned to eliminate duplicates Z: 61 38.397 2.143 0.678 0.424 0.983 0.600 CB 1.518 61 residues pruned to eliminate duplicates Z: 81 43.363 2.180 0.764 0.423 0.925 0.600 CB 1.476 81 residues pruned to eliminate duplicates Z: 85 45.730 2.168 0.764 0.419 0.940 0.583 CB 1.509 85 residues pruned to eliminate duplicates Z: 24 24.180 2.180 0.636 0.548 0.870 0.565 CB 1.551 24 residues pruned to eliminate duplicates Z: 23 27.266 2.216 0.655 0.565 0.909 0.727 CB 1.637 23 residues pruned to eliminate duplicates Z: 57 35.663 2.159 0.682 0.423 0.929 0.571 CB 1.530 57 residues pruned to eliminate duplicates Z: 56 40.654 2.165 0.744 0.463 0.964 0.618 CB 1.564 56 residues pruned to eliminate duplicates Z: 24 25.652 2.177 0.621 0.548 0.913 0.696 CB 1.583 24 residues pruned to eliminate duplicates Z: 22 29.184 2.222 0.703 0.599 0.952 0.667 CB 1.607 22 residues pruned to eliminate duplicates Z: 141 58.958 2.194 0.773 0.434 0.929 0.636 CB 1.476 141 residues pruned to eliminate duplicates Z: 22 32.289 2.233 0.960 0.606 0.905 0.714 CB 1.609 22 residues pruned to eliminate duplicates Z: 84 41.405 2.169 0.757 0.397 0.892 0.542 CB 1.491 84 residues pruned to eliminate duplicates Z: 61 34.032 2.115 0.771 0.375 0.917 0.533 CB 1.462 61 residues pruned to eliminate duplicates Z: 84 47.030 2.179 0.786 0.428 0.952 0.651 CB 1.501 84 residues pruned to eliminate duplicates Z: 22 32.143 2.219 0.923 0.600 0.952 0.714 CB 1.569 22 residues pruned to eliminate duplicates Z: 87 44.871 2.144 0.823 0.408 0.930 0.547 CB 1.466 87 residues pruned to eliminate duplicates Z: 41 25.427 2.014 0.857 0.476 0.800 0.550 CB 1.377 41 residues pruned to eliminate duplicates Z: 23 30.333 2.175 1.091 0.578 0.864 0.591 CB 1.528 23 residues pruned to eliminate duplicates Z: 24 28.943 2.098 0.987 0.550 0.913 0.565 CB 1.510 24 residues pruned to eliminate duplicates Z: 98 51.495 2.192 0.826 0.434 0.928 0.629 CB 1.508 98 residues pruned to eliminate duplicates Z: 128 60.051 2.201 0.812 0.463 0.929 0.567 CB 1.494 128 residues pruned to eliminate duplicates Z: 87 47.965 2.175 0.795 0.438 0.930 0.535 CB 1.518 87 residues pruned to eliminate duplicates Z: 45 36.916 2.074 0.994 0.481 0.909 0.636 CB 1.509 45 residues pruned to eliminate duplicates Z: 22 20.133 2.151 0.699 0.385 0.905 0.571 CB 1.501 22 residues pruned to eliminate duplicates Z: 22 18.028 2.085 0.446 0.568 0.857 0.714 CB 1.425 22 residues pruned to eliminate duplicates Z: 16 19.109 2.045 0.404 0.680 0.933 0.733 CB 1.561 16 residues pruned to eliminate duplicates Z: 37 23.419 2.063 0.581 0.436 0.917 0.639 CB 1.395 37 residues pruned to eliminate duplicates Z: 37 20.869 2.079 0.654 0.402 0.806 0.389 CB 1.391 37 residues pruned to eliminate duplicates Z: 20 32.032 2.202 0.821 0.651 1.000 0.737 CB 1.593 20 residues pruned to eliminate duplicates Z: 22 31.468 2.135 1.077 0.628 1.000 0.619 CB 1.373 22 residues pruned to eliminate duplicates Z: 28 20.693 1.932 0.787 0.502 0.852 0.519 CB 1.351 28 residues pruned to eliminate duplicates Z: 21 27.299 2.066 0.771 0.575 1.000 0.450 CA 1.552 21 residues pruned to eliminate duplicates Z: 19 22.217 2.120 0.840 0.482 0.889 0.500 CB 1.537 19 residues pruned to eliminate duplicates Z: 22 22.939 2.081 0.713 0.585 0.952 0.619 CB 1.359 22 residues pruned to eliminate duplicates Z: 22 26.584 2.079 0.832 0.636 0.952 0.667 CB 1.408 22 residues pruned to eliminate duplicates Z: 21 27.458 2.099 0.799 0.640 0.950 0.700 CB 1.502 21 residues pruned to eliminate duplicates Z: 21 20.936 1.989 0.589 0.658 0.950 0.750 CB 1.347 21 residues pruned to eliminate duplicates Z: 32 28.622 2.123 0.907 0.484 0.903 0.581 CB 1.429 32 residues pruned to eliminate duplicates Z: 32 24.629 2.111 0.921 0.404 0.839 0.613 CB 1.438 32 residues pruned to eliminate duplicates Z: 10 10.635 2.102 0.898 0.213 0.889 0.444 CB 1.403 10 residues pruned to eliminate duplicates Z: 9 8.739 1.933 1.282 0.214 0.750 0.500 CB 1.308 9 residues pruned to eliminate duplicates Z: 10 12.813 2.066 1.138 0.365 0.889 0.444 CB 1.258 10 residues pruned to eliminate duplicates Z: 16 13.111 2.032 1.001 0.228 0.867 0.333 CB 1.320 16 residues pruned to eliminate duplicates Z: 25 28.064 2.130 0.802 0.515 0.958 0.625 CB 1.535 25 residues pruned to eliminate duplicates Z: 16 10.781 1.993 0.817 0.228 0.800 0.667 CB 1.319 16 residues pruned to eliminate duplicates Z: 16 10.585 2.011 0.752 0.212 0.867 0.600 CB 1.257 16 residues pruned to eliminate duplicates Z: 47 30.481 2.121 0.738 0.410 0.913 0.630 CB 1.467 47 residues pruned to eliminate duplicates Z: 15 12.614 2.000 0.886 0.332 0.857 0.643 CB 1.254 15 residues pruned to eliminate duplicates Z: 16 9.580 2.041 0.756 0.263 0.800 0.667 CB 1.131 16 residues pruned to eliminate duplicates Z: 63 40.864 2.151 0.828 0.464 0.887 0.597 CB 1.543 63 residues pruned to eliminate duplicates Z: 48 34.033 2.125 0.851 0.428 0.915 0.553 CB 1.487 48 residues pruned to eliminate duplicates Z: 38 31.213 2.117 0.645 0.487 0.946 0.622 CA 1.577 38 residues pruned to eliminate duplicates Z: 30 34.056 2.218 0.819 0.533 0.931 0.655 CA 1.631 30 residues pruned to eliminate duplicates Z: 49 27.696 2.120 0.636 0.413 0.854 0.562 CB 1.477 49 residues pruned to eliminate duplicates Z: 62 43.016 2.153 0.818 0.477 0.934 0.623 CB 1.541 62 residues pruned to eliminate duplicates Z: 64 40.556 2.132 0.792 0.473 0.905 0.603 CB 1.520 64 residues pruned to eliminate duplicates Z: 50 30.102 2.092 0.766 0.401 0.918 0.612 CB 1.406 50 residues pruned to eliminate duplicates Z: 63 42.373 2.133 0.817 0.482 0.919 0.613 CB 1.538 63 residues pruned to eliminate duplicates Z: 37 31.792 2.158 0.782 0.484 0.861 0.583 CA 1.627 37 residues pruned to eliminate duplicates Z: 63 38.860 2.145 0.759 0.467 0.887 0.629 CB 1.524 63 residues pruned to eliminate duplicates Z: 63 43.216 2.150 0.814 0.480 0.935 0.613 CB 1.534 63 residues pruned to eliminate duplicates Z: 65 41.989 2.097 0.820 0.463 0.938 0.656 CB 1.523 65 residues pruned to eliminate duplicates Z: 49 30.910 2.105 0.826 0.405 0.875 0.604 CB 1.465 49 residues pruned to eliminate duplicates Z: 63 43.183 2.133 0.917 0.494 0.887 0.677 CB 1.521 63 residues pruned to eliminate duplicates Z: 48 34.428 2.152 0.803 0.426 0.915 0.596 CB 1.527 48 residues pruned to eliminate duplicates Z: 63 43.337 2.150 0.899 0.485 0.903 0.629 CB 1.515 63 residues pruned to eliminate duplicates Z: 20 27.081 2.099 1.048 0.536 0.895 0.579 CA 1.559 20 residues pruned to eliminate duplicates Z: 64 38.305 2.121 0.774 0.474 0.889 0.571 CB 1.482 64 residues pruned to eliminate duplicates Z: 47 29.488 2.126 0.784 0.413 0.848 0.565 CB 1.481 47 residues pruned to eliminate duplicates Z: 32 30.684 2.127 0.723 0.496 0.903 0.581 CA 1.671 32 residues pruned to eliminate duplicates Z: 50 34.574 2.115 0.851 0.425 0.898 0.469 CB 1.520 50 residues pruned to eliminate duplicates Z: 30 32.209 2.222 0.785 0.506 0.897 0.621 CA 1.671 30 residues pruned to eliminate duplicates Z: 20 24.755 2.110 1.035 0.504 0.842 0.579 CA 1.564 20 residues pruned to eliminate duplicates Z: 63 39.050 2.116 0.792 0.431 0.919 0.597 CB 1.528 63 residues pruned to eliminate duplicates Z: 37 31.531 2.142 0.796 0.487 0.889 0.611 CB 1.557 37 residues pruned to eliminate duplicates Z: 30 32.120 2.199 0.739 0.519 0.931 0.552 CA 1.645 30 residues pruned to eliminate duplicates Z: 60 42.034 2.162 0.877 0.454 0.915 0.576 CB 1.545 60 residues pruned to eliminate duplicates Z: 23 22.740 2.134 0.725 0.431 0.909 0.545 CA 1.556 23 residues pruned to eliminate duplicates Z: 20 27.392 2.086 1.097 0.553 0.895 0.474 CA 1.524 20 residues pruned to eliminate duplicates Z: 63 43.139 2.151 0.827 0.480 0.935 0.645 CB 1.520 64 residues pruned to eliminate duplicates 316 residues left after pruning, divided into chains as follows: A: 4 B: 312 CC for partial structure against native data = 44.14 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.461, Connect. = 0.752 for dens.mod. cycle 1 = 0.300, Contrast = 0.530, Connect. = 0.780 for dens.mod. cycle 2 = 0.300, Contrast = 0.635, Connect. = 0.805 for dens.mod. cycle 3 = 0.300, Contrast = 0.645, Connect. = 0.806 for dens.mod. cycle 4 = 0.300, Contrast = 0.657, Connect. = 0.808 for dens.mod. cycle 5 = 0.300, Contrast = 0.663, Connect. = 0.810 for dens.mod. cycle 6 = 0.300, Contrast = 0.669, Connect. = 0.811 for dens.mod. cycle 7 = 0.300, Contrast = 0.671, Connect. = 0.812 for dens.mod. cycle 8 = 0.300, Contrast = 0.673, Connect. = 0.812 for dens.mod. cycle 9 = 0.300, Contrast = 0.675, Connect. = 0.813 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1701 peaks > 0.5 sigma used to seed fragment search Space for about 436 unique residues taking solvent into account 391 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 22.660 2.114 0.569 0.838 0.933 0.600 CB 1.413 B: 123 52.020 2.218 0.726 0.443 0.885 0.615 CB 1.474 16 residues pruned to eliminate duplicates C: 45 25.583 2.052 0.680 0.454 0.886 0.364 CB 1.324 D: 19 39.266 2.177 0.920 0.841 0.889 0.611 CB 1.857 E: 61 40.803 2.180 0.793 0.472 0.900 0.633 CB 1.541 F: 17 33.821 2.267 0.909 0.784 0.938 0.500 CB 1.623 17 residues pruned to eliminate duplicates G: 35 27.440 2.148 0.673 0.456 0.853 0.559 CB 1.605 35 residues pruned to eliminate duplicates H: 16 27.476 2.280 0.851 0.711 0.933 0.600 CB 1.487 16 residues pruned to eliminate duplicates I: 22 32.488 2.247 1.006 0.647 0.905 0.714 CB 1.516 22 residues pruned to eliminate duplicates J: 33 28.932 2.122 0.785 0.480 0.906 0.469 CB 1.519 33 residues pruned to eliminate duplicates K: 12 23.423 2.061 0.818 0.793 1.000 0.818 CA 1.458 12 residues pruned to eliminate duplicates L: 15 12.785 1.972 0.666 0.284 0.929 0.429 CB 1.428 M: 14 40.201 2.435 0.927 0.875 1.000 0.615 CB 1.728 14 residues pruned to eliminate duplicates N: 10 29.962 2.219 0.751 0.904 1.000 1.000 CB 1.831 10 residues pruned to eliminate duplicates O: 57 39.874 2.197 0.895 0.405 0.946 0.625 CB 1.493 57 residues pruned to eliminate duplicates P: 17 19.054 2.048 0.787 0.422 0.938 0.500 CA 1.506 18 residues pruned to eliminate duplicates Q: 15 29.094 2.152 0.753 0.841 1.000 0.714 CA 1.537 15 residues pruned to eliminate duplicates R: 16 25.661 2.223 0.619 0.822 1.000 0.667 CA 1.393 16 residues pruned to eliminate duplicates S: 15 20.317 1.881 0.527 0.868 1.000 0.786 CA 1.382 15 residues pruned to eliminate duplicates T: 10 22.916 1.937 0.993 0.882 1.000 0.667 CB 1.431 U: 18 39.897 2.126 0.985 0.785 1.000 0.706 CB 1.784 18 residues pruned to eliminate duplicates V: 16 32.500 2.208 0.959 0.813 1.000 0.667 CB 1.477 30 residues pruned to eliminate duplicates W: 86 49.296 2.143 0.731 0.525 0.918 0.565 CB 1.533 78 residues pruned to eliminate duplicates X: 20 26.829 2.015 0.656 0.907 0.947 0.684 CA 1.384 Y: 15 31.983 2.308 1.041 0.811 0.929 0.500 CA 1.491 15 residues pruned to eliminate duplicates Z: 85 44.783 2.188 0.738 0.417 0.917 0.595 CB 1.528 85 residues pruned to eliminate duplicates Z: 62 32.559 2.168 0.694 0.390 0.885 0.574 CB 1.441 62 residues pruned to eliminate duplicates Z: 83 52.878 2.180 0.870 0.524 0.890 0.549 CB 1.571 70 residues pruned to eliminate duplicates Z: 29 35.803 2.227 0.925 0.552 0.929 0.714 CB 1.617 29 residues pruned to eliminate duplicates Z: 15 34.460 2.298 0.965 0.866 0.929 0.786 CB 1.608 15 residues pruned to eliminate duplicates Z: 18 39.459 2.246 0.802 0.829 0.941 0.647 CB 1.890 18 residues pruned to eliminate duplicates Z: 51 45.117 2.207 0.694 0.609 0.920 0.640 CB 1.674 51 residues pruned to eliminate duplicates Z: 21 30.464 2.152 0.869 0.643 0.950 0.700 CB 1.560 21 residues pruned to eliminate duplicates Z: 15 32.176 2.306 0.871 0.860 0.929 0.714 CA 1.578 15 residues pruned to eliminate duplicates Z: 61 40.410 2.144 0.769 0.460 0.950 0.600 CB 1.509 61 residues pruned to eliminate duplicates Z: 10 18.315 2.083 0.648 0.844 0.889 0.778 CB 1.488 10 residues pruned to eliminate duplicates Z: 59 32.106 2.100 0.647 0.499 0.914 0.483 CB 1.335 59 residues pruned to eliminate duplicates Z: 17 21.026 2.137 0.675 0.456 0.938 0.562 CB 1.639 17 residues pruned to eliminate duplicates Z: 87 45.891 2.187 0.701 0.435 0.942 0.581 CB 1.511 86 residues pruned to eliminate duplicates Z: 18 30.005 2.082 0.876 0.879 0.882 0.471 CB 1.531 18 residues pruned to eliminate duplicates Z: 61 39.111 2.125 0.758 0.538 0.883 0.483 CB 1.475 61 residues pruned to eliminate duplicates Z: 23 20.863 2.107 0.734 0.475 0.909 0.818 CB 1.374 33 residues pruned to eliminate duplicates Z: 139 63.327 2.202 0.811 0.472 0.928 0.623 CB 1.499 142 residues pruned to eliminate duplicates Z: 18 41.548 2.212 0.848 0.846 1.000 0.765 CB 1.832 18 residues pruned to eliminate duplicates Z: 9 11.577 1.878 0.134 0.822 1.000 0.500 CB 1.453 9 residues pruned to eliminate duplicates Z: 110 50.097 2.177 0.689 0.441 0.917 0.615 CB 1.511 110 residues pruned to eliminate duplicates Z: 19 40.033 2.128 0.926 0.836 0.944 0.667 CA 1.825 19 residues pruned to eliminate duplicates Z: 86 41.495 2.160 0.764 0.419 0.882 0.576 CB 1.457 86 residues pruned to eliminate duplicates Z: 14 34.303 2.340 0.824 0.909 0.923 0.692 CB 1.714 14 residues pruned to eliminate duplicates Z: 10 14.823 1.915 0.811 0.874 0.778 0.556 CB 1.333 Z: 7 12.579 2.093 0.362 0.861 1.000 0.833 CB 1.324 7 residues pruned to eliminate duplicates Z: 10 15.663 2.023 0.566 0.806 0.889 0.667 CB 1.420 10 residues pruned to eliminate duplicates Z: 19 32.107 2.070 0.852 0.899 0.944 0.611 CA 1.495 19 residues pruned to eliminate duplicates Z: 13 21.235 2.134 0.612 0.700 1.000 0.667 CB 1.485 13 residues pruned to eliminate duplicates Z: 51 43.125 2.159 0.783 0.544 0.900 0.540 CB 1.685 51 residues pruned to eliminate duplicates Z: 10 32.653 2.265 0.791 0.920 1.000 1.000 CB 1.888 10 residues pruned to eliminate duplicates Z: 87 42.402 2.186 0.615 0.441 0.895 0.593 CB 1.538 87 residues pruned to eliminate duplicates Z: 84 43.488 2.194 0.706 0.416 0.928 0.627 CB 1.501 84 residues pruned to eliminate duplicates Z: 11 19.641 2.129 0.464 0.865 1.000 0.800 CB 1.460 11 residues pruned to eliminate duplicates Z: 13 26.975 2.135 0.575 0.903 1.000 0.833 CB 1.650 13 residues pruned to eliminate duplicates Z: 12 19.414 2.047 0.687 0.806 0.909 0.636 CA 1.428 12 residues pruned to eliminate duplicates Z: 7 9.431 1.891 0.520 0.601 1.000 0.333 CA 1.218 7 residues pruned to eliminate duplicates Z: 21 14.312 1.883 0.312 0.427 0.900 0.650 CB 1.553 21 residues pruned to eliminate duplicates Z: 15 13.322 2.068 0.628 0.508 0.857 0.571 CB 1.224 15 residues pruned to eliminate duplicates Z: 10 17.359 2.047 0.818 0.782 0.889 0.667 CA 1.365 10 residues pruned to eliminate duplicates Z: 12 28.261 2.224 0.634 0.917 1.000 0.909 CB 1.655 12 residues pruned to eliminate duplicates Z: 13 25.799 2.194 0.550 0.928 1.000 0.917 CA 1.534 13 residues pruned to eliminate duplicates Z: 20 29.281 2.010 0.682 0.887 0.947 0.684 CB 1.512 20 residues pruned to eliminate duplicates Z: 19 38.717 2.136 0.890 0.867 0.944 0.500 CB 1.751 19 residues pruned to eliminate duplicates Z: 6 3.348 2.027 -0.012 0.289 0.600 0.600 CB 1.580 6 residues pruned to eliminate duplicates Z: 46 36.920 2.161 0.783 0.493 0.889 0.533 CB 1.618 46 residues pruned to eliminate duplicates Z: 35 22.861 2.033 0.819 0.426 0.824 0.647 CB 1.390 35 residues pruned to eliminate duplicates Z: 13 21.930 2.068 0.504 0.847 1.000 0.667 CB 1.511 13 residues pruned to eliminate duplicates Z: 48 49.417 2.181 0.880 0.661 0.936 0.596 CB 1.617 48 residues pruned to eliminate duplicates Z: 15 29.138 2.264 0.668 0.837 1.000 0.714 CB 1.542 15 residues pruned to eliminate duplicates Z: 19 39.247 2.174 0.721 0.843 1.000 0.833 CB 1.841 19 residues pruned to eliminate duplicates Z: 12 28.862 2.266 0.793 0.885 0.909 0.636 CB 1.701 12 residues pruned to eliminate duplicates Z: 18 41.950 2.228 0.885 0.871 1.000 0.765 CB 1.768 18 residues pruned to eliminate duplicates Z: 87 45.145 2.175 0.687 0.445 0.919 0.628 CB 1.529 87 residues pruned to eliminate duplicates Z: 13 27.472 2.163 1.045 0.832 0.917 0.667 CB 1.468 13 residues pruned to eliminate duplicates Z: 12 31.337 2.219 0.821 0.910 1.000 0.727 CB 1.658 12 residues pruned to eliminate duplicates Z: 111 55.909 2.227 0.711 0.470 0.945 0.600 CB 1.526 111 residues pruned to eliminate duplicates Z: 17 28.126 2.052 0.937 0.843 0.938 0.438 CB 1.404 17 residues pruned to eliminate duplicates Z: 19 42.252 2.174 0.844 0.865 1.000 0.944 CB 1.819 19 residues pruned to eliminate duplicates Z: 12 23.158 2.218 0.368 0.885 1.000 0.727 CB 1.661 12 residues pruned to eliminate duplicates Z: 15 25.029 2.282 0.505 0.848 1.000 0.714 CB 1.445 15 residues pruned to eliminate duplicates Z: 46 29.288 2.104 0.721 0.494 0.889 0.622 CB 1.366 46 residues pruned to eliminate duplicates Z: 20 29.841 2.036 0.769 0.884 0.895 0.632 CA 1.535 21 residues pruned to eliminate duplicates Z: 19 31.450 2.098 0.883 0.889 0.889 0.667 CB 1.520 18 residues pruned to eliminate duplicates Z: 15 12.225 1.872 0.554 0.389 0.857 0.571 CA 1.473 15 residues pruned to eliminate duplicates Z: 18 42.529 2.165 1.021 0.854 0.941 0.588 CB 1.850 18 residues pruned to eliminate duplicates Z: 12 33.799 2.255 0.897 0.919 1.000 0.818 CB 1.679 12 residues pruned to eliminate duplicates Z: 19 30.473 2.091 0.768 0.900 0.944 0.667 CA 1.469 19 residues pruned to eliminate duplicates Z: 11 17.765 1.963 0.420 0.933 1.000 0.900 CA 1.406 11 residues pruned to eliminate duplicates Z: 19 38.566 2.159 0.747 0.819 1.000 0.778 CB 1.827 19 residues pruned to eliminate duplicates Z: 18 19.660 2.048 0.688 0.429 0.941 0.647 CB 1.577 18 residues pruned to eliminate duplicates Z: 13 23.205 2.057 0.718 0.898 0.917 0.583 CB 1.478 13 residues pruned to eliminate duplicates Z: 11 23.500 2.179 0.824 0.879 0.900 0.700 CB 1.507 11 residues pruned to eliminate duplicates Z: 13 23.169 2.061 0.434 0.918 1.000 0.917 CA 1.597 13 residues pruned to eliminate duplicates Z: 41 35.567 2.062 0.912 0.621 0.900 0.550 CB 1.414 41 residues pruned to eliminate duplicates Z: 12 17.606 2.128 0.422 0.810 0.909 0.818 CB 1.473 12 residues pruned to eliminate duplicates Z: 7 8.503 1.780 0.187 0.702 1.000 0.500 CA 1.367 7 residues pruned to eliminate duplicates Z: 35 31.245 2.101 0.788 0.675 0.853 0.529 CB 1.424 33 residues pruned to eliminate duplicates Z: 12 13.447 2.172 0.604 0.362 0.909 0.636 CB 1.485 12 residues pruned to eliminate duplicates Z: 27 29.730 2.115 0.669 0.598 0.885 0.577 CA 1.700 27 residues pruned to eliminate duplicates Z: 52 30.636 2.112 0.717 0.391 0.863 0.549 CB 1.538 52 residues pruned to eliminate duplicates Z: 15 34.245 2.299 0.912 0.848 1.000 0.714 CA 1.544 15 residues pruned to eliminate duplicates Z: 80 43.542 2.081 0.679 0.590 0.924 0.532 CB 1.392 80 residues pruned to eliminate duplicates Z: 20 29.889 1.971 0.819 0.880 0.947 0.421 CB 1.462 20 residues pruned to eliminate duplicates Z: 19 32.459 2.072 0.845 0.895 0.944 0.444 CA 1.519 19 residues pruned to eliminate duplicates Z: 13 29.563 2.176 0.736 0.908 1.000 0.833 CA 1.605 13 residues pruned to eliminate duplicates Z: 10 19.282 1.996 0.680 0.851 1.000 0.889 CB 1.419 10 residues pruned to eliminate duplicates Z: 26 18.498 2.081 0.678 0.446 0.880 0.560 CB 1.272 26 residues pruned to eliminate duplicates Z: 9 15.390 2.098 0.904 0.877 0.750 0.625 CB 1.319 9 residues pruned to eliminate duplicates Z: 85 43.158 2.174 0.660 0.427 0.940 0.560 CB 1.497 85 residues pruned to eliminate duplicates Z: 31 21.947 2.118 0.870 0.402 0.800 0.533 CB 1.402 31 residues pruned to eliminate duplicates Z: 112 53.348 2.205 0.684 0.485 0.919 0.568 CB 1.508 112 residues pruned to eliminate duplicates Z: 83 44.082 2.194 0.645 0.436 0.951 0.610 CB 1.514 83 residues pruned to eliminate duplicates Z: 17 22.434 1.953 1.082 0.727 1.000 0.812 CB 1.124 Z: 7 2.838 1.709 -0.214 0.537 0.833 0.833 CB 0.998 Z: 15 31.858 2.343 0.803 0.812 1.000 0.500 CB 1.536 15 residues pruned to eliminate duplicates Z: 37 37.175 2.305 0.727 0.545 0.944 0.694 CB 1.576 37 residues pruned to eliminate duplicates Z: 72 39.230 2.162 0.637 0.485 0.887 0.676 CB 1.504 72 residues pruned to eliminate duplicates Z: 112 55.026 2.226 0.669 0.485 0.928 0.613 CB 1.538 112 residues pruned to eliminate duplicates Z: 36 36.012 2.162 0.871 0.709 0.886 0.629 CB 1.405 53 residues pruned to eliminate duplicates Z: 43 26.984 2.094 0.614 0.464 0.905 0.429 CB 1.413 43 residues pruned to eliminate duplicates Z: 13 23.642 2.068 0.547 0.877 1.000 0.583 CA 1.549 13 residues pruned to eliminate duplicates Z: 14 24.053 2.013 0.598 0.896 1.000 0.692 CB 1.485 14 residues pruned to eliminate duplicates Z: 18 17.816 2.046 0.684 0.384 0.941 0.588 CB 1.507 18 residues pruned to eliminate duplicates Z: 11 9.570 1.993 0.784 0.408 0.700 0.500 CB 1.338 11 residues pruned to eliminate duplicates Z: 33 18.430 2.093 0.594 0.401 0.812 0.531 CB 1.335 33 residues pruned to eliminate duplicates Z: 12 28.183 2.162 0.771 0.857 1.000 0.545 CB 1.635 12 residues pruned to eliminate duplicates Z: 7 8.140 1.931 0.742 0.458 1.000 0.500 CB 1.032 7 residues pruned to eliminate duplicates Z: 10 20.384 2.098 0.871 0.915 0.889 0.667 CB 1.377 10 residues pruned to eliminate duplicates Z: 25 20.863 2.095 0.669 0.528 0.833 0.500 CB 1.421 25 residues pruned to eliminate duplicates Z: 11 33.686 2.237 0.964 0.939 1.000 0.800 CB 1.686 11 residues pruned to eliminate duplicates Z: 12 16.487 2.027 0.653 0.817 0.909 0.909 CA 1.240 12 residues pruned to eliminate duplicates Z: 53 39.064 2.164 0.723 0.554 0.942 0.673 CB 1.463 53 residues pruned to eliminate duplicates Z: 14 18.556 2.014 0.327 0.824 1.000 0.769 CA 1.454 14 residues pruned to eliminate duplicates Z: 84 45.106 2.197 0.669 0.418 0.952 0.566 CB 1.546 84 residues pruned to eliminate duplicates Z: 22 30.277 2.054 0.928 0.812 0.857 0.333 CA 1.484 22 residues pruned to eliminate duplicates Z: 18 17.804 2.069 0.801 0.353 0.882 0.588 CB 1.539 18 residues pruned to eliminate duplicates Z: 34 45.734 2.240 0.796 0.675 0.939 0.697 CB 1.793 34 residues pruned to eliminate duplicates Z: 32 30.148 2.089 0.719 0.608 0.968 0.774 CB 1.406 32 residues pruned to eliminate duplicates Z: 88 48.295 2.140 0.796 0.500 0.885 0.586 CB 1.523 88 residues pruned to eliminate duplicates Z: 23 28.471 1.988 0.727 0.856 0.864 0.591 CA 1.510 23 residues pruned to eliminate duplicates Z: 28 15.390 1.895 0.476 0.386 0.852 0.556 CB 1.404 28 residues pruned to eliminate duplicates Z: 18 40.326 2.043 1.175 0.782 1.000 0.529 CB 1.717 18 residues pruned to eliminate duplicates Z: 63 38.546 2.088 0.831 0.467 0.903 0.613 CB 1.466 61 residues pruned to eliminate duplicates Z: 21 14.481 1.993 0.866 0.374 0.750 0.700 CB 1.328 21 residues pruned to eliminate duplicates Z: 60 32.799 2.105 0.639 0.404 0.949 0.559 CB 1.443 60 residues pruned to eliminate duplicates Z: 6 5.994 1.923 0.742 0.499 0.800 0.600 CB 1.001 Z: 61 31.364 2.091 0.570 0.501 0.867 0.500 CB 1.422 61 residues pruned to eliminate duplicates Z: 12 24.206 2.161 0.544 0.920 1.000 0.818 CA 1.541 12 residues pruned to eliminate duplicates Z: 12 20.920 2.112 0.660 0.825 1.000 0.818 CA 1.358 12 residues pruned to eliminate duplicates Z: 23 27.403 1.944 0.730 0.885 0.909 0.591 CA 1.380 23 residues pruned to eliminate duplicates Z: 6 3.080 1.605 0.934 0.266 0.800 0.400 CB 0.723 Z: 13 21.754 2.060 0.646 0.922 0.917 0.500 CB 1.421 13 residues pruned to eliminate duplicates Z: 69 29.962 2.081 0.609 0.317 0.926 0.574 CB 1.434 69 residues pruned to eliminate duplicates Z: 45 32.234 2.105 0.762 0.423 0.909 0.545 CB 1.562 46 residues pruned to eliminate duplicates Z: 10 13.216 2.096 0.943 0.360 0.889 0.667 CB 1.415 10 residues pruned to eliminate duplicates Z: 156 70.645 2.205 0.748 0.504 0.929 0.581 CB 1.578 156 residues pruned to eliminate duplicates Z: 17 17.107 2.026 0.612 0.443 0.938 0.625 CB 1.482 17 residues pruned to eliminate duplicates Z: 7 10.929 2.053 0.160 0.898 1.000 1.000 CB 1.340 7 residues pruned to eliminate duplicates Z: 13 21.270 2.063 0.434 0.885 1.000 0.917 CA 1.498 13 residues pruned to eliminate duplicates Z: 7 14.525 2.149 0.913 0.900 1.000 0.833 CB 1.030 Z: 18 11.579 1.896 0.306 0.408 0.882 0.471 CB 1.415 18 residues pruned to eliminate duplicates Z: 19 19.540 2.050 0.429 0.873 0.833 0.778 CA 1.374 19 residues pruned to eliminate duplicates Z: 23 9.840 1.817 0.319 0.271 0.955 0.364 CB 1.189 30 residues pruned to eliminate duplicates Z: 7 7.004 1.854 0.641 0.310 0.833 0.500 CB 1.391 7 residues pruned to eliminate duplicates Z: 14 13.843 2.024 0.752 0.688 0.923 0.615 CB 0.987 7 residues pruned to eliminate duplicates Z: 15 26.996 2.209 0.891 0.789 0.857 0.643 CB 1.563 15 residues pruned to eliminate duplicates Z: 18 45.163 2.158 1.191 0.827 1.000 0.706 CB 1.746 18 residues pruned to eliminate duplicates Z: 8 4.568 1.744 -0.262 0.825 0.857 0.714 CB 1.181 8 residues pruned to eliminate duplicates Z: 45 31.942 2.176 0.829 0.446 0.932 0.545 CB 1.372 45 residues pruned to eliminate duplicates Z: 62 44.513 2.234 0.919 0.485 0.967 0.639 CB 1.396 62 residues pruned to eliminate duplicates Z: 11 7.058 1.970 0.477 0.378 0.700 0.500 CB 1.249 11 residues pruned to eliminate duplicates Z: 16 11.768 1.997 0.804 0.324 0.800 0.600 CB 1.280 16 residues pruned to eliminate duplicates Z: 29 24.932 2.099 0.693 0.491 0.857 0.643 CB 1.560 29 residues pruned to eliminate duplicates Z: 14 17.508 1.959 0.336 0.873 1.000 0.923 CA 1.351 14 residues pruned to eliminate duplicates Z: 12 25.740 2.081 0.716 0.912 1.000 0.455 CB 1.539 12 residues pruned to eliminate duplicates Z: 19 30.512 2.077 0.739 0.848 0.889 0.444 CB 1.662 19 residues pruned to eliminate duplicates Z: 11 19.256 2.077 0.623 0.838 1.000 0.700 CA 1.350 11 residues pruned to eliminate duplicates Z: 32 25.201 2.046 0.724 0.531 0.935 0.387 CB 1.330 32 residues pruned to eliminate duplicates Z: 9 8.015 1.544 0.706 0.488 0.875 0.750 N 1.244 Z: 7 5.446 1.754 0.072 0.520 0.833 0.667 CA 1.391 7 residues pruned to eliminate duplicates Z: 51 36.679 2.157 0.766 0.458 0.900 0.620 CB 1.579 51 residues pruned to eliminate duplicates Z: 9 10.246 1.986 0.560 0.406 0.875 0.750 CA 1.474 9 residues pruned to eliminate duplicates Z: 22 14.881 1.891 0.339 0.431 0.905 0.810 CB 1.522 22 residues pruned to eliminate duplicates Z: 15 5.891 1.856 0.022 0.322 0.714 0.429 CB 1.414 15 residues pruned to eliminate duplicates Z: 13 10.143 1.914 0.504 0.390 0.833 0.667 CB 1.372 13 residues pruned to eliminate duplicates Z: 44 30.919 2.091 0.565 0.493 0.930 0.605 CB 1.559 44 residues pruned to eliminate duplicates Z: 9 20.740 2.166 1.034 0.634 1.000 1.000 CB 1.468 9 residues pruned to eliminate duplicates Z: 22 14.320 2.017 0.523 0.392 0.857 0.571 CB 1.330 22 residues pruned to eliminate duplicates Z: 13 31.968 2.283 0.847 0.887 1.000 0.750 CA 1.578 13 residues pruned to eliminate duplicates Z: 6 8.908 1.932 0.070 0.753 1.000 0.800 CB 1.537 Z: 9 11.752 1.797 0.412 0.763 1.000 0.750 CB 1.296 9 residues pruned to eliminate duplicates Z: 20 33.664 2.141 0.923 0.674 1.000 0.737 CA 1.598 20 residues pruned to eliminate duplicates Z: 21 13.136 1.911 0.698 0.271 0.850 0.550 CA 1.381 21 residues pruned to eliminate duplicates Z: 20 26.154 2.007 0.597 0.864 0.947 0.632 CA 1.448 20 residues pruned to eliminate duplicates Z: 16 32.787 2.009 0.856 0.922 1.000 0.600 CB 1.596 16 residues pruned to eliminate duplicates Z: 46 46.635 2.259 0.882 0.596 0.956 0.711 CB 1.562 46 residues pruned to eliminate duplicates Z: 9 13.794 1.954 0.621 0.835 1.000 0.500 CB 1.154 9 residues pruned to eliminate duplicates Z: 12 14.314 2.008 0.327 0.793 1.000 0.727 CB 1.253 12 residues pruned to eliminate duplicates Z: 57 34.091 2.118 0.688 0.463 0.875 0.571 CB 1.513 57 residues pruned to eliminate duplicates Z: 38 31.180 2.170 0.723 0.478 0.892 0.595 CB 1.572 38 residues pruned to eliminate duplicates Z: 7 6.639 1.866 0.642 0.400 0.833 0.167 CB 1.179 Z: 37 32.711 2.155 0.702 0.473 0.917 0.472 CB 1.666 37 residues pruned to eliminate duplicates Z: 22 32.371 2.039 0.891 0.850 0.905 0.762 CA 1.500 22 residues pruned to eliminate duplicates Z: 79 38.064 2.064 0.732 0.523 0.846 0.462 CB 1.393 79 residues pruned to eliminate duplicates Z: 53 29.417 2.186 0.718 0.356 0.904 0.615 CB 1.404 53 residues pruned to eliminate duplicates Z: 6 2.887 1.688 0.421 0.489 0.800 0.800 CB 0.680 6 residues pruned to eliminate duplicates Z: 10 13.029 1.948 1.310 0.758 0.778 0.556 CB 0.986 10 residues pruned to eliminate duplicates Z: 16 16.743 2.001 0.946 0.680 0.933 0.600 CB 1.008 14 residues pruned to eliminate duplicates Z: 7 5.212 1.846 -0.057 0.533 1.000 0.833 CB 1.184 Z: 21 18.032 2.116 0.610 0.504 0.900 0.600 CB 1.310 21 residues pruned to eliminate duplicates Z: 113 52.166 2.176 0.701 0.460 0.938 0.625 CB 1.481 113 residues pruned to eliminate duplicates Z: 12 17.669 2.021 0.792 0.699 0.818 0.636 CB 1.500 12 residues pruned to eliminate duplicates Z: 23 26.310 2.114 0.676 0.522 1.000 0.545 CB 1.550 23 residues pruned to eliminate duplicates Z: 13 8.206 1.501 0.431 0.566 0.917 0.500 CA 1.128 7 residues pruned to eliminate duplicates Z: 22 24.617 2.037 0.880 0.563 1.000 0.619 CB 1.319 22 residues pruned to eliminate duplicates Z: 61 39.978 2.157 0.837 0.529 0.883 0.483 CB 1.433 61 residues pruned to eliminate duplicates Z: 6 8.579 1.790 0.707 0.776 1.000 0.800 CB 0.984 Z: 60 33.922 2.175 0.643 0.411 0.932 0.593 CB 1.455 60 residues pruned to eliminate duplicates Z: 50 41.685 2.274 0.727 0.557 0.939 0.694 CB 1.528 50 residues pruned to eliminate duplicates Z: 6 4.328 1.478 0.770 0.746 0.600 0.400 N 0.989 6 residues pruned to eliminate duplicates Z: 17 17.846 2.086 0.817 0.384 0.875 0.562 CB 1.522 17 residues pruned to eliminate duplicates Z: 7 11.885 2.097 0.120 0.876 1.000 0.667 CB 1.501 7 residues pruned to eliminate duplicates Z: 9 6.766 1.612 0.913 0.443 0.875 0.500 CB 0.940 9 residues pruned to eliminate duplicates Z: 48 27.810 2.169 0.715 0.341 0.915 0.489 CB 1.416 48 residues pruned to eliminate duplicates Z: 135 55.067 2.209 0.657 0.438 0.918 0.575 CB 1.510 135 residues pruned to eliminate duplicates Z: 6 5.898 1.648 0.253 0.735 0.800 0.800 CB 1.293 6 residues pruned to eliminate duplicates Z: 10 11.718 1.868 0.688 0.755 1.000 0.667 CB 0.987 10 residues pruned to eliminate duplicates Z: 45 32.568 2.149 0.799 0.399 0.909 0.591 CB 1.554 45 residues pruned to eliminate duplicates Z: 16 16.884 2.055 0.705 0.560 0.933 0.667 CA 1.258 16 residues pruned to eliminate duplicates Z: 8 3.755 1.805 0.144 0.349 0.714 0.429 CB 1.134 Z: 7 2.131 1.424 0.150 0.247 0.833 0.667 CA 0.853 Z: 47 35.866 2.141 0.606 0.521 0.957 0.717 CB 1.574 47 residues pruned to eliminate duplicates Z: 21 38.199 2.122 1.083 0.690 1.000 0.750 CB 1.624 21 residues pruned to eliminate duplicates Z: 7 3.069 1.724 0.565 0.216 0.500 0.500 N 1.297 Z: 9 7.818 1.823 0.973 0.774 0.750 0.750 CB 0.804 9 residues pruned to eliminate duplicates Z: 16 17.850 2.051 0.693 0.456 0.933 0.733 CB 1.487 16 residues pruned to eliminate duplicates Z: 22 19.775 1.926 0.419 0.810 0.905 0.667 CA 1.333 22 residues pruned to eliminate duplicates Z: 9 18.318 2.100 1.101 0.893 0.875 0.625 CB 1.204 9 residues pruned to eliminate duplicates Z: 12 3.839 1.659 0.399 0.339 0.727 0.364 CB 0.817 Z: 23 25.572 1.890 0.724 0.860 0.909 0.636 CB 1.354 23 residues pruned to eliminate duplicates Z: 14 7.681 1.822 0.331 0.312 0.923 0.538 CB 1.172 14 residues pruned to eliminate duplicates Z: 12 9.024 1.919 0.432 0.465 0.818 0.636 CB 1.254 21 residues pruned to eliminate duplicates Z: 9 12.195 1.970 0.987 0.894 1.000 0.875 CB 0.790 10 residues pruned to eliminate duplicates Z: 11 22.331 2.063 0.747 0.863 1.000 0.700 CB 1.437 11 residues pruned to eliminate duplicates Z: 10 5.225 1.686 0.032 0.559 0.889 0.556 CB 1.063 Z: 103 45.356 2.155 0.587 0.454 0.922 0.627 CB 1.494 103 residues pruned to eliminate duplicates Z: 17 19.804 2.173 0.789 0.485 0.812 0.625 CA 1.591 17 residues pruned to eliminate duplicates Z: 19 40.728 2.144 0.823 0.851 1.000 0.833 CB 1.818 19 residues pruned to eliminate duplicates Z: 11 3.470 1.647 -0.052 0.262 0.700 0.400 O 1.318 Z: 26 23.543 2.149 0.686 0.404 0.920 0.600 CB 1.562 26 residues pruned to eliminate duplicates Z: 16 21.706 2.095 0.637 0.809 0.933 0.533 CB 1.338 16 residues pruned to eliminate duplicates Z: 28 20.247 2.000 0.618 0.415 0.889 0.667 CB 1.479 28 residues pruned to eliminate duplicates Z: 13 19.537 2.049 0.569 0.892 0.833 0.250 CB 1.512 13 residues pruned to eliminate duplicates Z: 9 11.701 1.903 0.783 0.756 0.875 0.625 CB 1.109 9 residues pruned to eliminate duplicates Z: 115 49.138 2.148 0.683 0.453 0.921 0.623 CB 1.451 115 residues pruned to eliminate duplicates Z: 13 12.267 2.037 0.747 0.319 0.833 0.667 CB 1.458 13 residues pruned to eliminate duplicates Z: 11 19.003 2.100 0.720 0.780 0.900 0.600 CA 1.444 11 residues pruned to eliminate duplicates Z: 46 29.151 2.143 0.686 0.412 0.889 0.578 CB 1.483 46 residues pruned to eliminate duplicates Z: 39 33.504 2.098 0.620 0.670 0.921 0.553 CB 1.485 39 residues pruned to eliminate duplicates Z: 7 4.351 1.712 0.069 0.484 1.000 0.833 CB 0.985 Z: 7 7.556 1.871 0.439 0.593 0.833 0.333 O 1.258 7 residues pruned to eliminate duplicates Z: 7 2.698 1.532 0.529 0.268 0.833 0.333 CB 0.734 Z: 7 9.552 2.015 0.887 0.668 0.833 0.833 N 1.053 Z: 6 4.924 1.556 0.459 0.425 1.000 0.600 CB 1.048 6 residues pruned to eliminate duplicates Z: 17 26.257 2.268 0.867 0.573 0.875 0.562 CA 1.652 17 residues pruned to eliminate duplicates Z: 38 19.990 1.984 0.632 0.381 0.892 0.541 CB 1.292 38 residues pruned to eliminate duplicates Z: 98 48.726 2.192 0.735 0.442 0.918 0.608 CB 1.505 98 residues pruned to eliminate duplicates Z: 6 5.839 2.009 -0.246 0.828 1.000 1.000 CB 1.297 6 residues pruned to eliminate duplicates Z: 7 6.557 1.701 0.577 0.454 0.833 0.667 N 1.254 Z: 12 7.774 1.849 0.599 0.377 0.727 0.545 CB 1.244 12 residues pruned to eliminate duplicates Z: 28 36.632 2.232 0.798 0.657 0.963 0.741 CB 1.576 28 residues pruned to eliminate duplicates Z: 22 20.366 1.929 0.626 0.732 0.810 0.476 CB 1.421 22 residues pruned to eliminate duplicates Z: 10 10.117 1.885 0.507 0.764 1.000 0.778 CB 0.939 10 residues pruned to eliminate duplicates Z: 22 20.491 2.082 0.902 0.410 0.952 0.571 CB 1.303 22 residues pruned to eliminate duplicates Z: 13 9.545 1.774 0.591 0.484 0.833 0.667 CB 1.191 13 residues pruned to eliminate duplicates Z: 7 4.531 1.706 -0.096 0.730 1.000 0.667 CB 0.975 Z: 10 4.487 1.683 0.363 0.271 0.778 0.333 CB 1.087 10 residues pruned to eliminate duplicates Z: 30 29.676 2.162 0.811 0.526 0.862 0.586 CB 1.591 30 residues pruned to eliminate duplicates Z: 6 12.485 1.787 0.701 0.842 1.000 0.600 CA 1.369 6 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 5.595 1.741 0.180 0.516 1.000 0.600 N 1.199 Z: 24 24.328 1.981 0.452 0.846 0.957 0.565 CA 1.370 24 residues pruned to eliminate duplicates Z: 80 42.415 2.113 0.617 0.584 0.886 0.519 CB 1.454 80 residues pruned to eliminate duplicates Z: 27 26.501 2.107 0.646 0.658 0.885 0.577 CB 1.462 27 residues pruned to eliminate duplicates Z: 55 30.725 2.000 0.664 0.558 0.852 0.574 CB 1.393 55 residues pruned to eliminate duplicates Z: 22 28.526 2.101 0.882 0.755 0.857 0.619 CB 1.463 22 residues pruned to eliminate duplicates Z: 23 30.001 2.054 0.862 0.759 0.909 0.591 CB 1.462 23 residues pruned to eliminate duplicates Z: 21 32.837 2.192 0.820 0.787 0.900 0.550 CB 1.590 21 residues pruned to eliminate duplicates Z: 20 27.267 2.061 0.888 0.794 0.842 0.526 CB 1.474 20 residues pruned to eliminate duplicates Z: 80 45.203 2.120 0.707 0.590 0.899 0.468 CB 1.435 80 residues pruned to eliminate duplicates Z: 21 33.619 2.176 0.929 0.799 0.900 0.500 CB 1.533 21 residues pruned to eliminate duplicates Z: 23 29.694 2.100 0.852 0.720 0.909 0.682 CB 1.468 23 residues pruned to eliminate duplicates Z: 94 46.847 2.168 0.600 0.499 0.935 0.613 CB 1.499 94 residues pruned to eliminate duplicates Z: 22 32.069 2.162 0.914 0.746 0.905 0.524 CB 1.500 22 residues pruned to eliminate duplicates Z: 22 35.250 2.124 0.940 0.794 0.952 0.429 CB 1.515 22 residues pruned to eliminate duplicates Z: 22 32.449 2.138 0.884 0.788 0.905 0.429 CA 1.508 22 residues pruned to eliminate duplicates Z: 21 30.039 2.143 0.841 0.746 0.900 0.450 CB 1.518 21 residues pruned to eliminate duplicates Z: 22 29.230 2.112 0.788 0.745 0.905 0.429 CB 1.499 22 residues pruned to eliminate duplicates Z: 24 29.605 1.998 0.904 0.771 0.913 0.565 CB 1.398 24 residues pruned to eliminate duplicates Z: 21 31.189 2.175 0.909 0.776 0.850 0.400 CB 1.548 21 residues pruned to eliminate duplicates Z: 79 40.922 2.121 0.593 0.580 0.897 0.500 CB 1.415 79 residues pruned to eliminate duplicates Z: 28 17.777 2.082 0.522 0.423 0.889 0.667 CB 1.315 28 residues pruned to eliminate duplicates Z: 34 25.398 2.085 0.608 0.650 0.848 0.485 CB 1.352 34 residues pruned to eliminate duplicates Z: 6 4.585 1.676 0.258 0.458 0.800 0.600 CB 1.268 6 residues pruned to eliminate duplicates Z: 56 33.839 2.128 0.675 0.528 0.909 0.436 CB 1.370 56 residues pruned to eliminate duplicates Z: 12 18.040 2.230 0.863 0.601 0.818 0.727 CB 1.454 12 residues pruned to eliminate duplicates Z: 35 31.521 2.127 0.743 0.666 0.882 0.559 CB 1.418 35 residues pruned to eliminate duplicates Z: 80 44.443 2.067 0.719 0.585 0.949 0.570 CB 1.365 80 residues pruned to eliminate duplicates Z: 10 22.151 2.218 1.098 0.645 0.889 0.778 CB 1.558 10 residues pruned to eliminate duplicates Z: 56 32.873 2.130 0.627 0.527 0.909 0.600 CB 1.370 56 residues pruned to eliminate duplicates Z: 12 24.642 2.152 1.169 0.660 0.909 0.818 CB 1.509 12 residues pruned to eliminate duplicates Z: 56 35.731 2.137 0.684 0.538 0.945 0.582 CB 1.364 56 residues pruned to eliminate duplicates Z: 63 42.147 2.097 0.796 0.645 0.903 0.516 CB 1.375 63 residues pruned to eliminate duplicates Z: 82 42.750 2.102 0.690 0.561 0.901 0.543 CB 1.398 82 residues pruned to eliminate duplicates Z: 57 34.510 2.119 0.736 0.516 0.893 0.554 CB 1.381 57 residues pruned to eliminate duplicates Z: 55 36.306 2.149 0.723 0.511 0.926 0.500 CB 1.425 55 residues pruned to eliminate duplicates Z: 60 33.906 2.098 0.660 0.515 0.898 0.576 CB 1.390 60 residues pruned to eliminate duplicates Z: 23 23.609 2.073 0.789 0.507 0.955 0.773 CB 1.412 23 residues pruned to eliminate duplicates Z: 55 35.519 2.140 0.726 0.524 0.907 0.556 CB 1.408 55 residues pruned to eliminate duplicates Z: 46 31.528 2.101 0.761 0.488 0.911 0.533 CB 1.411 46 residues pruned to eliminate duplicates Z: 56 33.237 2.124 0.745 0.519 0.873 0.545 CB 1.360 56 residues pruned to eliminate duplicates Z: 58 34.842 2.129 0.639 0.517 0.895 0.596 CB 1.453 58 residues pruned to eliminate duplicates Z: 60 32.806 2.080 0.626 0.507 0.932 0.525 CB 1.344 60 residues pruned to eliminate duplicates Z: 56 34.241 2.129 0.725 0.515 0.909 0.564 CB 1.363 56 residues pruned to eliminate duplicates Z: 67 37.890 2.067 0.641 0.603 0.909 0.530 CB 1.371 67 residues pruned to eliminate duplicates Z: 56 38.028 2.138 0.755 0.528 0.945 0.545 CB 1.406 56 residues pruned to eliminate duplicates Z: 79 41.620 2.099 0.673 0.588 0.885 0.564 CB 1.394 79 residues pruned to eliminate duplicates Z: 36 26.841 2.080 0.771 0.524 0.857 0.343 CB 1.404 36 residues pruned to eliminate duplicates Z: 33 25.270 2.101 0.681 0.561 0.812 0.562 CB 1.467 33 residues pruned to eliminate duplicates Z: 56 31.352 2.096 0.802 0.490 0.818 0.564 CB 1.382 56 residues pruned to eliminate duplicates Z: 39 26.215 2.090 0.681 0.510 0.868 0.500 CB 1.381 39 residues pruned to eliminate duplicates Z: 81 40.312 2.110 0.672 0.553 0.900 0.512 CB 1.348 81 residues pruned to eliminate duplicates Z: 40 24.041 2.021 0.558 0.512 0.923 0.564 CB 1.308 40 residues pruned to eliminate duplicates Z: 58 36.215 2.078 0.773 0.520 0.947 0.544 CB 1.348 58 residues pruned to eliminate duplicates Z: 32 28.874 2.130 0.630 0.567 0.968 0.581 CB 1.448 32 residues pruned to eliminate duplicates Z: 55 33.179 2.126 0.676 0.505 0.907 0.611 CB 1.390 55 residues pruned to eliminate duplicates Z: 46 28.830 2.100 0.631 0.487 0.911 0.533 CB 1.395 46 residues pruned to eliminate duplicates Z: 32 29.742 2.143 0.737 0.592 0.871 0.581 CB 1.510 32 residues pruned to eliminate duplicates Z: 63 38.204 2.067 0.700 0.622 0.903 0.613 CB 1.363 63 residues pruned to eliminate duplicates Z: 33 31.596 2.090 0.779 0.599 0.938 0.688 CB 1.459 33 residues pruned to eliminate duplicates Z: 55 34.993 2.132 0.759 0.501 0.907 0.574 CB 1.398 55 residues pruned to eliminate duplicates Z: 56 37.005 2.130 0.792 0.515 0.945 0.582 CB 1.362 56 residues pruned to eliminate duplicates Z: 33 32.819 2.137 0.774 0.580 0.969 0.594 CB 1.462 33 residues pruned to eliminate duplicates Z: 18 19.678 2.110 0.734 0.396 0.941 0.412 CB 1.547 18 residues pruned to eliminate duplicates Z: 16 18.506 2.202 0.642 0.394 0.933 0.533 CB 1.583 16 residues pruned to eliminate duplicates Z: 18 19.736 2.088 0.772 0.406 0.941 0.471 CB 1.517 18 residues pruned to eliminate duplicates Z: 18 17.035 2.093 0.634 0.365 0.941 0.529 CB 1.483 18 residues pruned to eliminate duplicates Z: 18 18.185 2.085 0.707 0.399 0.882 0.471 CB 1.562 18 residues pruned to eliminate duplicates Z: 55 28.417 2.086 0.653 0.491 0.852 0.630 CB 1.328 55 residues pruned to eliminate duplicates Z: 27 16.539 1.935 0.576 0.340 0.885 0.462 CB 1.431 27 residues pruned to eliminate duplicates Z: 19 15.649 1.993 0.649 0.382 0.833 0.389 CB 1.528 26 residues pruned to eliminate duplicates Z: 59 32.682 2.108 0.677 0.486 0.879 0.586 CB 1.400 59 residues pruned to eliminate duplicates Z: 17 19.442 2.120 0.811 0.403 0.938 0.562 CB 1.496 17 residues pruned to eliminate duplicates Z: 56 34.826 2.100 0.791 0.497 0.927 0.564 CB 1.351 56 residues pruned to eliminate duplicates Z: 24 19.647 2.000 0.759 0.430 0.913 0.478 CB 1.372 24 residues pruned to eliminate duplicates Z: 17 18.489 2.127 0.798 0.403 0.875 0.625 CA 1.530 17 residues pruned to eliminate duplicates Z: 18 19.787 2.077 0.713 0.428 0.941 0.412 CB 1.544 18 residues pruned to eliminate duplicates Z: 18 20.244 2.110 0.731 0.410 0.941 0.588 CB 1.569 18 residues pruned to eliminate duplicates Z: 19 15.724 1.981 0.635 0.391 0.889 0.444 CB 1.445 19 residues pruned to eliminate duplicates Z: 20 13.198 2.046 0.680 0.376 0.789 0.632 CB 1.274 30 residues pruned to eliminate duplicates Z: 26 17.086 2.019 0.636 0.429 0.760 0.560 CB 1.465 26 residues pruned to eliminate duplicates Z: 8 15.501 2.064 0.522 0.618 1.000 0.714 CB 1.668 Z: 9 22.814 2.207 0.874 0.880 1.000 0.875 CB 1.413 8 residues pruned to eliminate duplicates Z: 11 15.992 1.902 0.940 0.885 0.900 0.800 CB 1.099 9 residues pruned to eliminate duplicates Z: 9 25.226 2.032 1.089 0.878 1.000 0.750 CA 1.524 10 residues pruned to eliminate duplicates Z: 10 24.376 2.034 0.945 0.841 1.000 0.667 CB 1.532 10 residues pruned to eliminate duplicates Z: 22 22.683 2.165 0.722 0.513 0.952 0.714 CB 1.376 32 residues pruned to eliminate duplicates Z: 22 21.571 2.153 0.744 0.516 0.905 0.524 CB 1.363 22 residues pruned to eliminate duplicates Z: 22 20.549 2.149 0.618 0.510 0.905 0.619 CB 1.411 22 residues pruned to eliminate duplicates Z: 22 22.655 2.150 0.799 0.530 0.905 0.619 CB 1.371 22 residues pruned to eliminate duplicates Z: 24 19.898 2.048 0.688 0.468 0.913 0.348 CB 1.358 24 residues pruned to eliminate duplicates Z: 56 20.446 2.065 0.633 0.278 0.800 0.509 CB 1.314 56 residues pruned to eliminate duplicates Z: 33 34.342 2.131 0.730 0.543 0.906 0.719 CA 1.742 33 residues pruned to eliminate duplicates Z: 36 34.335 2.080 0.790 0.490 0.943 0.514 CB 1.669 36 residues pruned to eliminate duplicates Z: 34 36.610 2.145 0.874 0.524 0.879 0.576 CB 1.761 34 residues pruned to eliminate duplicates Z: 32 32.515 2.137 0.866 0.560 0.806 0.548 CA 1.713 32 residues pruned to eliminate duplicates Z: 158 68.112 2.221 0.706 0.480 0.930 0.605 CB 1.574 158 residues pruned to eliminate duplicates Z: 40 36.666 2.086 0.762 0.620 0.949 0.538 CB 1.504 61 residues pruned to eliminate duplicates Z: 34 31.007 2.024 0.766 0.563 0.879 0.515 CB 1.617 34 residues pruned to eliminate duplicates Z: 31 35.517 2.193 0.776 0.584 0.867 0.700 CB 1.771 31 residues pruned to eliminate duplicates Z: 44 41.455 2.140 0.892 0.541 0.884 0.558 CB 1.697 44 residues pruned to eliminate duplicates Z: 28 29.273 2.092 0.835 0.572 0.889 0.593 CB 1.540 28 residues pruned to eliminate duplicates Z: 27 33.559 2.117 0.713 0.610 0.923 0.654 CB 1.772 27 residues pruned to eliminate duplicates Z: 35 32.808 2.152 0.780 0.481 0.912 0.559 CB 1.642 35 residues pruned to eliminate duplicates Z: 38 39.078 2.178 0.743 0.608 0.919 0.676 CB 1.663 38 residues pruned to eliminate duplicates Z: 34 38.661 2.205 0.722 0.647 0.879 0.667 CB 1.758 34 residues pruned to eliminate duplicates Z: 134 60.135 2.237 0.690 0.473 0.925 0.624 CB 1.532 134 residues pruned to eliminate duplicates Z: 34 36.717 2.234 0.654 0.635 0.879 0.636 CB 1.735 34 residues pruned to eliminate duplicates Z: 33 33.157 2.148 0.679 0.556 0.906 0.625 CA 1.698 33 residues pruned to eliminate duplicates Z: 53 39.324 2.190 0.674 0.441 0.904 0.635 CB 1.748 53 residues pruned to eliminate duplicates Z: 52 41.631 2.183 0.766 0.546 0.882 0.569 CB 1.639 52 residues pruned to eliminate duplicates Z: 26 28.950 2.104 0.722 0.608 0.840 0.680 CA 1.716 26 residues pruned to eliminate duplicates Z: 29 25.573 2.045 0.743 0.512 0.857 0.571 CA 1.563 29 residues pruned to eliminate duplicates Z: 46 43.694 2.208 0.833 0.649 0.933 0.644 CB 1.501 46 residues pruned to eliminate duplicates Z: 45 43.949 2.191 0.778 0.532 0.909 0.614 CA 1.814 45 residues pruned to eliminate duplicates Z: 45 35.540 2.085 0.679 0.523 0.955 0.682 CB 1.568 45 residues pruned to eliminate duplicates Z: 162 71.855 2.236 0.787 0.479 0.919 0.578 CB 1.574 162 residues pruned to eliminate duplicates Z: 46 36.825 2.174 0.690 0.472 0.911 0.556 CB 1.688 46 residues pruned to eliminate duplicates Z: 52 39.743 2.200 0.776 0.484 0.882 0.667 CB 1.640 52 residues pruned to eliminate duplicates Z: 46 36.924 2.202 0.673 0.509 0.911 0.578 CB 1.625 46 residues pruned to eliminate duplicates Z: 164 67.505 2.242 0.705 0.473 0.902 0.613 CB 1.577 164 residues pruned to eliminate duplicates Z: 47 38.976 2.156 0.772 0.509 0.870 0.587 CA 1.714 47 residues pruned to eliminate duplicates Z: 34 45.415 2.291 0.767 0.640 0.939 0.667 CB 1.823 34 residues pruned to eliminate duplicates Z: 39 39.725 2.215 0.765 0.557 0.921 0.553 CB 1.692 39 residues pruned to eliminate duplicates Z: 35 45.112 2.248 0.831 0.641 0.912 0.618 CB 1.807 35 residues pruned to eliminate duplicates Z: 172 71.746 2.206 0.775 0.505 0.918 0.602 CB 1.518 172 residues pruned to eliminate duplicates Z: 19 8.454 1.844 0.497 0.367 0.611 0.444 CB 1.363 19 residues pruned to eliminate duplicates Z: 37 41.655 2.216 0.733 0.592 0.917 0.583 CA 1.807 37 residues pruned to eliminate duplicates Z: 157 66.142 2.219 0.706 0.480 0.910 0.571 CB 1.567 157 residues pruned to eliminate duplicates Z: 13 8.024 1.912 0.872 0.196 0.667 0.417 CA 1.396 13 residues pruned to eliminate duplicates Z: 84 53.434 2.210 0.792 0.503 0.940 0.639 CB 1.571 84 residues pruned to eliminate duplicates Z: 71 41.970 2.219 0.720 0.435 0.971 0.529 CB 1.447 71 residues pruned to eliminate duplicates Z: 145 54.721 2.173 0.727 0.415 0.903 0.528 CB 1.470 145 residues pruned to eliminate duplicates Z: 12 8.838 1.951 0.735 0.128 0.909 0.545 CB 1.379 12 residues pruned to eliminate duplicates Z: 124 54.555 2.205 0.703 0.428 0.951 0.553 CB 1.485 124 residues pruned to eliminate duplicates Z: 122 54.828 2.222 0.649 0.456 0.950 0.620 CB 1.498 122 residues pruned to eliminate duplicates Z: 123 49.764 2.197 0.646 0.440 0.902 0.615 CB 1.470 123 residues pruned to eliminate duplicates Z: 157 69.064 2.226 0.744 0.495 0.923 0.590 CB 1.552 157 residues pruned to eliminate duplicates Z: 59 47.216 2.166 0.886 0.551 0.897 0.638 CB 1.611 59 residues pruned to eliminate duplicates Z: 111 56.523 2.225 0.722 0.486 0.936 0.609 CB 1.524 111 residues pruned to eliminate duplicates Z: 117 55.798 2.222 0.747 0.490 0.888 0.569 CB 1.518 117 residues pruned to eliminate duplicates Z: 27 22.970 2.047 0.777 0.470 0.885 0.500 CB 1.444 27 residues pruned to eliminate duplicates Z: 111 51.199 2.200 0.661 0.461 0.936 0.573 CB 1.486 111 residues pruned to eliminate duplicates Z: 29 35.960 2.343 0.704 0.614 0.964 0.750 CB 1.584 29 residues pruned to eliminate duplicates Z: 112 50.067 2.219 0.624 0.466 0.919 0.532 CB 1.486 112 residues pruned to eliminate duplicates Z: 39 29.856 2.248 0.640 0.501 0.895 0.500 CB 1.466 39 residues pruned to eliminate duplicates Z: 113 52.573 2.216 0.663 0.469 0.920 0.607 CB 1.513 113 residues pruned to eliminate duplicates Z: 111 55.599 2.252 0.630 0.473 0.955 0.573 CB 1.556 111 residues pruned to eliminate duplicates Z: 112 56.468 2.234 0.753 0.472 0.919 0.613 CB 1.532 112 residues pruned to eliminate duplicates Z: 112 57.448 2.238 0.725 0.471 0.955 0.622 CB 1.524 112 residues pruned to eliminate duplicates Z: 57 40.035 2.276 0.720 0.487 0.946 0.589 CB 1.463 57 residues pruned to eliminate duplicates Z: 89 44.952 2.229 0.619 0.458 0.943 0.614 CB 1.469 89 residues pruned to eliminate duplicates Z: 28 25.843 2.203 0.768 0.462 0.889 0.630 CB 1.493 34 residues pruned to eliminate duplicates Z: 89 48.692 2.246 0.714 0.472 0.920 0.580 CB 1.507 89 residues pruned to eliminate duplicates Z: 112 56.017 2.235 0.718 0.469 0.928 0.604 CB 1.540 112 residues pruned to eliminate duplicates Z: 116 55.382 2.208 0.760 0.456 0.922 0.600 CB 1.508 116 residues pruned to eliminate duplicates Z: 130 58.839 2.229 0.727 0.473 0.891 0.581 CB 1.552 130 residues pruned to eliminate duplicates Z: 75 51.864 2.277 0.762 0.544 0.905 0.635 CB 1.590 75 residues pruned to eliminate duplicates Z: 112 56.141 2.240 0.679 0.486 0.955 0.649 CB 1.505 112 residues pruned to eliminate duplicates Z: 111 53.028 2.238 0.695 0.481 0.900 0.582 CB 1.510 111 residues pruned to eliminate duplicates Z: 93 41.111 2.148 0.593 0.427 0.913 0.533 CB 1.479 93 residues pruned to eliminate duplicates Z: 118 56.801 2.231 0.679 0.487 0.932 0.615 CB 1.524 118 residues pruned to eliminate duplicates Z: 126 53.036 2.185 0.714 0.449 0.904 0.560 CB 1.476 126 residues pruned to eliminate duplicates Z: 31 35.916 2.309 0.769 0.643 0.900 0.633 CB 1.561 31 residues pruned to eliminate duplicates Z: 110 53.820 2.219 0.702 0.472 0.945 0.624 CB 1.485 110 residues pruned to eliminate duplicates Z: 112 58.055 2.236 0.751 0.490 0.937 0.586 CB 1.518 112 residues pruned to eliminate duplicates Z: 115 53.936 2.186 0.656 0.465 0.956 0.561 CB 1.512 115 residues pruned to eliminate duplicates Z: 112 55.259 2.241 0.692 0.479 0.937 0.613 CB 1.509 112 residues pruned to eliminate duplicates Z: 34 20.093 2.143 0.456 0.380 0.970 0.576 CB 1.313 34 residues pruned to eliminate duplicates Z: 90 43.084 2.169 0.601 0.440 0.933 0.596 CB 1.501 90 residues pruned to eliminate duplicates Z: 112 54.956 2.247 0.666 0.477 0.919 0.622 CB 1.552 112 residues pruned to eliminate duplicates Z: 113 55.909 2.236 0.707 0.472 0.938 0.562 CB 1.518 113 residues pruned to eliminate duplicates Z: 63 32.657 2.133 0.652 0.370 0.952 0.516 CB 1.423 63 residues pruned to eliminate duplicates Z: 119 57.575 2.226 0.726 0.473 0.932 0.576 CB 1.521 119 residues pruned to eliminate duplicates Z: 87 44.054 2.190 0.673 0.425 0.919 0.535 CB 1.526 87 residues pruned to eliminate duplicates Z: 91 41.677 2.152 0.605 0.423 0.933 0.567 CB 1.476 91 residues pruned to eliminate duplicates Z: 89 47.194 2.232 0.672 0.457 0.955 0.568 CB 1.477 89 residues pruned to eliminate duplicates Z: 86 47.850 2.203 0.690 0.456 0.941 0.659 CB 1.548 86 residues pruned to eliminate duplicates Z: 33 20.240 2.142 0.485 0.381 0.969 0.531 CB 1.318 33 residues pruned to eliminate duplicates Z: 88 46.625 2.246 0.726 0.461 0.908 0.586 CB 1.478 88 residues pruned to eliminate duplicates Z: 61 31.995 2.179 0.655 0.397 0.867 0.483 CB 1.474 61 residues pruned to eliminate duplicates Z: 86 44.313 2.188 0.670 0.437 0.929 0.588 CB 1.511 86 residues pruned to eliminate duplicates Z: 109 51.555 2.222 0.658 0.474 0.944 0.565 CB 1.464 109 residues pruned to eliminate duplicates Z: 86 41.816 2.181 0.607 0.413 0.953 0.612 CB 1.487 86 residues pruned to eliminate duplicates Z: 112 58.249 2.237 0.757 0.486 0.928 0.613 CB 1.537 112 residues pruned to eliminate duplicates Z: 135 51.689 2.183 0.658 0.419 0.896 0.590 CB 1.499 135 residues pruned to eliminate duplicates Z: 92 41.278 2.113 0.611 0.435 0.912 0.527 CB 1.491 92 residues pruned to eliminate duplicates Z: 87 45.634 2.181 0.692 0.444 0.930 0.570 CB 1.518 87 residues pruned to eliminate duplicates Z: 183 73.179 2.208 0.715 0.479 0.940 0.599 CB 1.557 183 residues pruned to eliminate duplicates Z: 146 57.831 2.176 0.691 0.425 0.924 0.572 CB 1.527 146 residues pruned to eliminate duplicates Z: 110 51.583 2.214 0.719 0.450 0.908 0.606 CB 1.505 110 residues pruned to eliminate duplicates Z: 65 38.459 2.170 0.744 0.391 0.984 0.578 CB 1.448 65 residues pruned to eliminate duplicates Z: 90 43.248 2.169 0.683 0.424 0.933 0.573 CB 1.458 90 residues pruned to eliminate duplicates Z: 68 36.369 2.135 0.664 0.407 0.925 0.537 CB 1.489 68 residues pruned to eliminate duplicates Z: 71 35.944 2.196 0.686 0.405 0.900 0.457 CB 1.425 71 residues pruned to eliminate duplicates Z: 61 38.514 2.185 0.703 0.433 0.933 0.617 CB 1.535 61 residues pruned to eliminate duplicates Z: 82 47.197 2.202 0.746 0.436 0.963 0.605 CB 1.513 82 residues pruned to eliminate duplicates Z: 106 51.232 2.229 0.587 0.471 0.952 0.657 CB 1.529 106 residues pruned to eliminate duplicates Z: 56 41.271 2.177 0.703 0.478 0.964 0.600 CB 1.593 56 residues pruned to eliminate duplicates Z: 61 36.790 2.179 0.726 0.376 0.967 0.550 CB 1.491 61 residues pruned to eliminate duplicates Z: 80 42.635 2.209 0.736 0.438 0.924 0.595 CB 1.444 80 residues pruned to eliminate duplicates Z: 92 38.916 2.136 0.634 0.429 0.879 0.593 CB 1.430 92 residues pruned to eliminate duplicates Z: 62 36.766 2.181 0.759 0.384 0.951 0.590 CB 1.460 62 residues pruned to eliminate duplicates Z: 59 36.676 2.169 0.645 0.451 0.914 0.603 CB 1.553 59 residues pruned to eliminate duplicates Z: 113 57.080 2.228 0.743 0.465 0.938 0.652 CB 1.537 113 residues pruned to eliminate duplicates Z: 99 45.536 2.194 0.723 0.418 0.939 0.531 CB 1.412 99 residues pruned to eliminate duplicates Z: 64 37.885 2.162 0.771 0.402 0.952 0.571 CB 1.451 64 residues pruned to eliminate duplicates Z: 81 46.839 2.208 0.710 0.437 0.963 0.625 CB 1.538 81 residues pruned to eliminate duplicates Z: 73 46.571 2.167 0.717 0.484 0.958 0.583 CB 1.563 73 residues pruned to eliminate duplicates Z: 85 42.777 2.186 0.724 0.411 0.917 0.583 CB 1.483 85 residues pruned to eliminate duplicates Z: 87 43.866 2.163 0.711 0.413 0.942 0.558 CB 1.486 87 residues pruned to eliminate duplicates Z: 85 43.507 2.185 0.689 0.419 0.917 0.548 CB 1.526 85 residues pruned to eliminate duplicates Z: 112 58.401 2.239 0.765 0.475 0.946 0.613 CB 1.522 112 residues pruned to eliminate duplicates Z: 23 14.030 1.873 0.345 0.372 0.909 0.591 CB 1.498 23 residues pruned to eliminate duplicates Z: 112 57.958 2.246 0.773 0.471 0.928 0.640 CB 1.533 112 residues pruned to eliminate duplicates Z: 74 40.202 2.156 0.650 0.463 0.932 0.685 CB 1.475 74 residues pruned to eliminate duplicates Z: 22 14.879 1.908 0.374 0.386 0.905 0.667 CB 1.545 22 residues pruned to eliminate duplicates Z: 84 45.566 2.199 0.681 0.429 0.952 0.578 CB 1.531 84 residues pruned to eliminate duplicates Z: 24 12.751 1.901 0.321 0.374 0.783 0.565 CB 1.548 24 residues pruned to eliminate duplicates Z: 30 16.575 1.912 0.457 0.386 0.862 0.655 CB 1.446 30 residues pruned to eliminate duplicates Z: 48 20.362 1.948 0.514 0.369 0.809 0.574 CB 1.434 48 residues pruned to eliminate duplicates Z: 24 15.187 1.900 0.425 0.376 0.870 0.696 CB 1.536 24 residues pruned to eliminate duplicates Z: 40 25.803 2.110 0.711 0.384 0.897 0.590 CB 1.443 40 residues pruned to eliminate duplicates Z: 25 13.824 1.850 0.355 0.380 0.833 0.667 CB 1.536 25 residues pruned to eliminate duplicates Z: 82 45.546 2.210 0.731 0.409 0.951 0.593 CB 1.531 82 residues pruned to eliminate duplicates Z: 84 43.604 2.192 0.680 0.423 0.916 0.602 CB 1.537 84 residues pruned to eliminate duplicates Z: 56 34.546 2.153 0.688 0.433 0.873 0.655 CB 1.574 56 residues pruned to eliminate duplicates Z: 89 42.017 2.185 0.597 0.414 0.932 0.602 CB 1.507 89 residues pruned to eliminate duplicates Z: 85 47.190 2.184 0.744 0.413 0.964 0.643 CB 1.535 85 residues pruned to eliminate duplicates Z: 57 39.738 2.174 0.732 0.457 0.929 0.696 CB 1.587 57 residues pruned to eliminate duplicates Z: 111 59.013 2.253 0.714 0.479 0.964 0.627 CB 1.545 111 residues pruned to eliminate duplicates Z: 26 22.240 2.148 0.576 0.483 0.880 0.640 CB 1.519 26 residues pruned to eliminate duplicates Z: 24 26.017 2.203 0.623 0.575 0.870 0.739 CB 1.623 24 residues pruned to eliminate duplicates Z: 87 46.888 2.172 0.761 0.427 0.942 0.663 CB 1.513 87 residues pruned to eliminate duplicates Z: 85 43.770 2.189 0.680 0.420 0.929 0.619 CB 1.520 85 residues pruned to eliminate duplicates Z: 111 59.296 2.249 0.774 0.470 0.955 0.691 CB 1.531 111 residues pruned to eliminate duplicates Z: 86 43.181 2.184 0.702 0.416 0.918 0.612 CB 1.499 86 residues pruned to eliminate duplicates Z: 15 22.374 2.068 0.577 0.720 0.929 0.571 CB 1.619 15 residues pruned to eliminate duplicates Z: 171 70.638 2.208 0.747 0.474 0.941 0.618 CB 1.532 171 residues pruned to eliminate duplicates Z: 86 43.863 2.185 0.765 0.406 0.918 0.659 CB 1.484 86 residues pruned to eliminate duplicates Z: 85 44.287 2.194 0.714 0.417 0.940 0.643 CB 1.491 85 residues pruned to eliminate duplicates Z: 61 38.337 2.176 0.744 0.436 0.900 0.633 CB 1.549 61 residues pruned to eliminate duplicates Z: 23 27.811 2.218 0.706 0.560 0.909 0.682 CB 1.626 23 residues pruned to eliminate duplicates Z: 24 29.316 2.190 0.886 0.545 0.870 0.696 CB 1.630 24 residues pruned to eliminate duplicates Z: 84 48.234 2.197 0.830 0.422 0.940 0.627 CB 1.520 84 residues pruned to eliminate duplicates Z: 84 46.590 2.199 0.789 0.426 0.940 0.614 CB 1.494 84 residues pruned to eliminate duplicates Z: 85 46.564 2.195 0.771 0.407 0.952 0.631 CB 1.513 85 residues pruned to eliminate duplicates Z: 57 40.958 2.172 0.825 0.441 0.929 0.661 CB 1.579 57 residues pruned to eliminate duplicates Z: 75 47.804 2.161 0.795 0.458 0.946 0.595 CB 1.580 75 residues pruned to eliminate duplicates Z: 98 47.833 2.170 0.769 0.398 0.907 0.608 CB 1.553 98 residues pruned to eliminate duplicates Z: 69 43.160 2.152 0.772 0.449 0.926 0.603 CB 1.561 69 residues pruned to eliminate duplicates Z: 21 30.060 2.102 0.872 0.659 0.950 0.550 CB 1.552 21 residues pruned to eliminate duplicates Z: 13 19.021 2.051 0.864 0.774 0.833 0.583 CB 1.353 13 residues pruned to eliminate duplicates Z: 14 20.701 2.085 0.806 0.655 0.923 0.846 CB 1.431 14 residues pruned to eliminate duplicates Z: 38 37.293 2.247 0.728 0.612 0.919 0.703 CB 1.544 38 residues pruned to eliminate duplicates Z: 24 22.469 2.059 0.623 0.516 0.913 0.609 CB 1.512 24 residues pruned to eliminate duplicates Z: 14 18.376 2.125 0.574 0.617 0.923 0.769 CA 1.478 14 residues pruned to eliminate duplicates Z: 23 26.727 2.036 0.783 0.640 1.000 0.773 CB 1.377 23 residues pruned to eliminate duplicates Z: 20 33.632 2.188 0.890 0.669 1.000 0.842 CB 1.596 20 residues pruned to eliminate duplicates Z: 21 30.595 2.150 0.885 0.689 0.950 0.850 CB 1.494 21 residues pruned to eliminate duplicates Z: 31 25.400 2.182 0.874 0.434 0.833 0.500 CB 1.457 31 residues pruned to eliminate duplicates Z: 26 24.645 2.124 0.658 0.496 0.920 0.560 CB 1.527 26 residues pruned to eliminate duplicates Z: 26 23.373 2.054 0.762 0.442 0.920 0.440 CA 1.490 26 residues pruned to eliminate duplicates Z: 121 50.475 2.178 0.667 0.424 0.925 0.517 CB 1.485 121 residues pruned to eliminate duplicates Z: 53 29.852 2.078 0.617 0.425 0.904 0.615 CB 1.473 53 residues pruned to eliminate duplicates Z: 31 27.665 2.163 0.778 0.443 0.933 0.567 CB 1.492 31 residues pruned to eliminate duplicates Z: 19 13.158 2.065 0.852 0.248 0.778 0.611 CB 1.394 19 residues pruned to eliminate duplicates Z: 19 11.243 2.034 0.736 0.221 0.778 0.333 CB 1.338 19 residues pruned to eliminate duplicates Z: 47 32.640 2.173 0.776 0.420 0.891 0.543 CB 1.520 47 residues pruned to eliminate duplicates Z: 63 38.080 2.154 0.747 0.447 0.903 0.548 CB 1.501 63 residues pruned to eliminate duplicates Z: 63 40.029 2.139 0.815 0.461 0.903 0.565 CB 1.509 63 residues pruned to eliminate duplicates Z: 64 41.783 2.130 0.839 0.458 0.921 0.619 CB 1.523 64 residues pruned to eliminate duplicates Z: 32 28.791 2.129 0.948 0.435 0.903 0.581 CB 1.476 32 residues pruned to eliminate duplicates Z: 8 3.805 1.949 0.417 0.244 0.714 0.571 CB 0.979 8 residues pruned to eliminate duplicates Z: 6 4.845 2.031 0.479 0.313 0.600 0.400 CA 1.478 6 residues pruned to eliminate duplicates Z: 37 31.583 2.165 0.704 0.471 0.917 0.611 CB 1.603 37 residues pruned to eliminate duplicates Z: 32 22.478 2.049 0.796 0.448 0.871 0.548 CB 1.328 32 residues pruned to eliminate duplicates Z: 63 40.495 2.143 0.727 0.470 0.935 0.645 CB 1.531 63 residues pruned to eliminate duplicates Z: 37 33.110 2.166 0.726 0.487 0.917 0.611 CB 1.632 37 residues pruned to eliminate duplicates Z: 49 32.554 2.157 0.754 0.403 0.875 0.521 CB 1.573 49 residues pruned to eliminate duplicates Z: 37 30.107 2.166 0.641 0.472 0.889 0.639 CB 1.634 37 residues pruned to eliminate duplicates Z: 37 29.541 2.176 0.748 0.464 0.861 0.667 CB 1.560 37 residues pruned to eliminate duplicates Z: 37 30.943 2.159 0.680 0.491 0.917 0.611 CA 1.565 37 residues pruned to eliminate duplicates Z: 37 31.638 2.161 0.673 0.482 0.917 0.639 CA 1.619 37 residues pruned to eliminate duplicates Z: 7 4.573 1.777 0.276 0.470 0.833 0.667 CA 1.019 7 residues pruned to eliminate duplicates Z: 63 42.890 2.158 0.872 0.453 0.919 0.597 CB 1.539 63 residues pruned to eliminate duplicates Z: 45 28.629 2.141 0.780 0.397 0.841 0.523 CB 1.501 45 residues pruned to eliminate duplicates Z: 62 41.783 2.165 0.805 0.464 0.902 0.607 CB 1.575 62 residues pruned to eliminate duplicates Z: 31 31.841 2.174 0.778 0.505 0.900 0.633 CB 1.663 31 residues pruned to eliminate duplicates Z: 31 32.624 2.183 0.755 0.498 0.933 0.533 CA 1.670 31 residues pruned to eliminate duplicates Z: 29 35.408 2.231 0.876 0.550 0.929 0.714 CB 1.640 29 residues pruned to eliminate duplicates Z: 38 32.121 2.138 0.787 0.474 0.892 0.649 CA 1.591 38 residues pruned to eliminate duplicates Z: 38 28.544 2.109 0.731 0.465 0.865 0.568 CA 1.540 38 residues pruned to eliminate duplicates Z: 38 27.661 2.119 0.697 0.458 0.838 0.595 CB 1.576 38 residues pruned to eliminate duplicates Z: 38 29.295 2.127 0.747 0.471 0.865 0.649 CB 1.544 38 residues pruned to eliminate duplicates Z: 149 63.895 2.192 0.812 0.481 0.885 0.628 CB 1.522 149 residues pruned to eliminate duplicates Z: 37 31.091 2.143 0.722 0.494 0.917 0.556 CA 1.541 37 residues pruned to eliminate duplicates Z: 30 29.802 2.162 0.859 0.514 0.897 0.586 CB 1.516 30 residues pruned to eliminate duplicates Z: 46 33.706 2.160 0.760 0.431 0.933 0.600 CB 1.521 46 residues pruned to eliminate duplicates Z: 20 25.573 2.090 1.057 0.542 0.842 0.632 CA 1.556 20 residues pruned to eliminate duplicates Z: 31 32.844 2.179 0.850 0.496 0.933 0.600 CA 1.600 31 residues pruned to eliminate duplicates Z: 37 33.988 2.165 0.751 0.498 0.917 0.639 CB 1.634 37 residues pruned to eliminate duplicates Z: 38 27.630 2.102 0.730 0.445 0.865 0.568 CB 1.528 38 residues pruned to eliminate duplicates Z: 13 22.719 2.121 1.029 0.577 0.833 0.583 CA 1.699 13 residues pruned to eliminate duplicates Z: 29 35.410 2.237 0.880 0.549 0.929 0.607 CB 1.633 29 residues pruned to eliminate duplicates Z: 62 40.212 2.160 0.794 0.464 0.902 0.590 CB 1.529 62 residues pruned to eliminate duplicates 298 residues left after pruning, divided into chains as follows: A: 4 B: 4 C: 290 CC for partial structure against native data = 41.34 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.456, Connect. = 0.748 for dens.mod. cycle 1 = 0.300, Contrast = 0.525, Connect. = 0.776 for dens.mod. cycle 2 = 0.300, Contrast = 0.628, Connect. = 0.802 for dens.mod. cycle 3 = 0.300, Contrast = 0.640, Connect. = 0.805 for dens.mod. cycle 4 = 0.300, Contrast = 0.653, Connect. = 0.807 for dens.mod. cycle 5 = 0.300, Contrast = 0.660, Connect. = 0.808 for dens.mod. cycle 6 = 0.300, Contrast = 0.665, Connect. = 0.809 for dens.mod. cycle 7 = 0.300, Contrast = 0.668, Connect. = 0.810 for dens.mod. cycle 8 = 0.300, Contrast = 0.671, Connect. = 0.811 for dens.mod. cycle 9 = 0.300, Contrast = 0.673, Connect. = 0.812 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1735 peaks > 0.5 sigma used to seed fragment search Space for about 436 unique residues taking solvent into account 397 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 35.995 2.416 0.815 0.849 1.000 0.615 CB 1.688 B: 114 55.799 2.233 0.629 0.484 0.938 0.584 CB 1.563 19 residues pruned to eliminate duplicates C: 37 28.516 2.131 0.669 0.477 0.917 0.556 CB 1.492 D: 12 19.073 2.098 0.911 0.631 0.818 0.818 CA 1.550 13 residues pruned to eliminate duplicates E: 19 40.010 2.157 0.915 0.833 0.944 0.556 CA 1.813 F: 17 18.634 2.056 0.816 0.415 0.938 0.562 CB 1.455 G: 23 29.599 2.003 0.630 0.891 0.955 0.727 CA 1.456 H: 47 30.626 2.153 0.715 0.432 0.870 0.565 CB 1.510 36 residues pruned to eliminate duplicates I: 98 44.342 2.120 0.678 0.427 0.928 0.557 CB 1.472 98 residues pruned to eliminate duplicates J: 16 30.473 2.200 0.830 0.847 1.000 0.733 CB 1.451 16 residues pruned to eliminate duplicates K: 11 18.374 1.923 0.524 0.877 1.000 0.600 CB 1.441 L: 14 33.760 2.438 0.805 0.864 0.923 0.615 CB 1.691 14 residues pruned to eliminate duplicates M: 90 43.208 2.111 0.669 0.491 0.888 0.539 CB 1.477 36 residues pruned to eliminate duplicates N: 90 45.521 2.182 0.690 0.405 0.944 0.573 CB 1.532 93 residues pruned to eliminate duplicates O: 17 25.390 2.136 0.601 0.756 0.938 0.625 CA 1.577 17 residues pruned to eliminate duplicates P: 14 20.598 1.901 0.472 0.916 1.000 0.769 CA 1.442 14 residues pruned to eliminate duplicates Q: 37 20.962 1.996 0.537 0.489 0.889 0.417 CB 1.295 37 residues pruned to eliminate duplicates R: 49 39.390 2.149 0.792 0.556 0.875 0.604 CB 1.598 53 residues pruned to eliminate duplicates S: 18 29.179 2.076 0.808 0.872 0.941 0.235 CB 1.460 18 residues pruned to eliminate duplicates T: 15 34.304 2.335 0.965 0.867 0.929 0.714 CA 1.574 15 residues pruned to eliminate duplicates U: 51 32.500 2.213 0.801 0.358 0.940 0.560 CB 1.430 51 residues pruned to eliminate duplicates V: 14 23.336 1.957 0.687 0.900 0.923 0.923 CB 1.517 14 residues pruned to eliminate duplicates W: 11 24.443 2.081 0.615 0.855 1.000 0.800 CA 1.697 11 residues pruned to eliminate duplicates X: 78 46.476 2.175 0.691 0.465 0.961 0.571 CB 1.553 73 residues pruned to eliminate duplicates Y: 14 29.724 2.305 0.869 0.827 0.923 0.769 CA 1.562 14 residues pruned to eliminate duplicates Z: 15 10.439 1.890 0.435 0.302 1.000 0.571 CB 1.283 15 residues pruned to eliminate duplicates Z: 11 22.037 2.150 0.437 0.871 0.900 0.700 CA 1.827 11 residues pruned to eliminate duplicates Z: 13 11.829 1.949 0.626 0.353 0.917 0.417 CB 1.378 13 residues pruned to eliminate duplicates Z: 112 57.547 2.245 0.684 0.490 0.946 0.631 CB 1.542 112 residues pruned to eliminate duplicates Z: 34 40.738 2.230 0.809 0.609 0.939 0.636 CB 1.688 34 residues pruned to eliminate duplicates Z: 62 33.163 2.093 0.708 0.424 0.885 0.557 CB 1.452 62 residues pruned to eliminate duplicates Z: 84 44.073 2.184 0.728 0.408 0.928 0.566 CB 1.521 84 residues pruned to eliminate duplicates Z: 46 38.870 2.207 0.673 0.547 0.889 0.578 CB 1.686 46 residues pruned to eliminate duplicates Z: 87 42.152 2.195 0.575 0.423 0.930 0.605 CB 1.532 87 residues pruned to eliminate duplicates Z: 10 32.877 2.209 0.912 0.905 1.000 0.889 CB 1.846 10 residues pruned to eliminate duplicates Z: 169 70.271 2.231 0.691 0.480 0.929 0.637 CB 1.579 157 residues pruned to eliminate duplicates Z: 14 11.151 2.005 0.445 0.308 1.000 0.538 CB 1.321 14 residues pruned to eliminate duplicates Z: 37 30.820 2.157 0.625 0.495 0.917 0.667 CB 1.607 37 residues pruned to eliminate duplicates Z: 19 31.204 2.133 0.560 0.789 1.000 0.722 CB 1.714 19 residues pruned to eliminate duplicates Z: 64 39.013 2.107 0.835 0.458 0.905 0.619 CB 1.467 64 residues pruned to eliminate duplicates Z: 14 40.171 2.469 0.914 0.862 1.000 0.769 CB 1.731 14 residues pruned to eliminate duplicates Z: 22 23.474 1.988 0.705 0.828 0.810 0.476 CA 1.405 23 residues pruned to eliminate duplicates Z: 18 39.002 2.209 0.675 0.853 1.000 0.824 CB 1.889 18 residues pruned to eliminate duplicates Z: 36 30.436 2.217 0.680 0.472 0.886 0.543 CB 1.604 36 residues pruned to eliminate duplicates Z: 19 43.188 2.145 0.919 0.867 1.000 0.667 CA 1.809 19 residues pruned to eliminate duplicates Z: 12 21.033 2.071 0.577 0.812 1.000 0.636 CA 1.479 12 residues pruned to eliminate duplicates Z: 11 20.903 2.049 0.664 0.844 1.000 0.900 CB 1.443 11 residues pruned to eliminate duplicates Z: 10 20.618 2.192 0.492 0.829 1.000 0.889 CA 1.580 10 residues pruned to eliminate duplicates Z: 11 23.675 2.093 0.619 0.868 1.000 0.900 CA 1.615 11 residues pruned to eliminate duplicates Z: 11 9.549 2.045 0.324 0.422 0.900 0.700 CB 1.344 11 residues pruned to eliminate duplicates Z: 12 34.726 2.231 0.941 0.926 1.000 0.727 CB 1.695 12 residues pruned to eliminate duplicates Z: 13 27.894 2.172 0.703 0.876 1.000 0.917 CA 1.582 13 residues pruned to eliminate duplicates Z: 18 35.565 2.147 0.960 0.891 0.941 0.471 CA 1.567 18 residues pruned to eliminate duplicates Z: 8 7.892 1.587 0.520 0.704 0.857 0.714 CA 1.198 8 residues pruned to eliminate duplicates Z: 19 30.169 2.084 0.794 0.902 0.889 0.500 CA 1.526 18 residues pruned to eliminate duplicates Z: 82 44.440 2.223 0.686 0.422 0.926 0.630 CB 1.542 82 residues pruned to eliminate duplicates Z: 17 18.547 1.991 0.831 0.479 0.938 0.688 CB 1.385 17 residues pruned to eliminate duplicates Z: 20 21.906 2.012 0.484 0.891 0.895 0.684 CA 1.352 20 residues pruned to eliminate duplicates Z: 12 27.202 2.232 0.748 0.891 0.909 0.818 CA 1.663 12 residues pruned to eliminate duplicates Z: 58 32.778 2.096 0.812 0.410 0.807 0.544 CB 1.556 58 residues pruned to eliminate duplicates Z: 7 11.160 1.863 0.185 0.830 1.000 0.667 CA 1.551 7 residues pruned to eliminate duplicates Z: 9 12.390 2.176 0.812 0.547 1.000 0.625 CB 1.061 9 residues pruned to eliminate duplicates Z: 13 26.571 2.151 0.695 0.869 1.000 0.667 CA 1.536 13 residues pruned to eliminate duplicates Z: 37 31.532 2.168 0.773 0.500 0.889 0.639 CB 1.538 37 residues pruned to eliminate duplicates Z: 18 40.845 2.224 0.804 0.834 1.000 0.706 CB 1.851 18 residues pruned to eliminate duplicates Z: 13 22.845 2.054 0.582 0.825 1.000 0.833 CB 1.532 13 residues pruned to eliminate duplicates Z: 111 57.144 2.233 0.665 0.503 0.955 0.609 CB 1.530 111 residues pruned to eliminate duplicates Z: 13 22.066 1.999 0.601 0.842 1.000 0.750 CB 1.483 13 residues pruned to eliminate duplicates Z: 14 21.627 1.927 0.658 0.892 0.923 0.615 CB 1.461 14 residues pruned to eliminate duplicates Z: 14 34.333 2.387 1.008 0.867 0.923 0.538 CB 1.575 14 residues pruned to eliminate duplicates Z: 19 40.516 2.136 0.836 0.858 1.000 0.667 CA 1.793 19 residues pruned to eliminate duplicates Z: 11 23.153 2.073 0.760 0.847 0.900 0.800 CA 1.656 11 residues pruned to eliminate duplicates Z: 19 30.479 2.064 0.721 0.884 0.944 0.389 CA 1.548 19 residues pruned to eliminate duplicates Z: 6 6.734 2.060 -0.183 0.880 1.000 0.800 CB 1.297 6 residues pruned to eliminate duplicates Z: 37 26.361 2.161 0.615 0.386 0.944 0.472 CB 1.504 37 residues pruned to eliminate duplicates Z: 13 19.657 1.976 0.408 0.913 1.000 0.750 CB 1.444 13 residues pruned to eliminate duplicates Z: 19 28.274 2.078 0.781 0.861 0.889 0.611 CA 1.489 20 residues pruned to eliminate duplicates Z: 19 37.816 2.141 0.762 0.809 1.000 0.556 CB 1.805 19 residues pruned to eliminate duplicates Z: 85 46.353 2.196 0.855 0.412 0.917 0.583 CB 1.486 85 residues pruned to eliminate duplicates Z: 12 29.534 2.220 0.923 0.878 0.909 0.818 CA 1.666 12 residues pruned to eliminate duplicates Z: 23 21.254 1.912 0.419 0.857 0.864 0.545 CA 1.424 23 residues pruned to eliminate duplicates Z: 20 40.084 2.076 0.931 0.805 1.000 0.579 CB 1.757 20 residues pruned to eliminate duplicates Z: 13 23.139 2.095 0.758 0.743 1.000 0.750 CA 1.459 13 residues pruned to eliminate duplicates Z: 19 33.685 2.100 0.811 0.837 0.889 0.500 CB 1.756 19 residues pruned to eliminate duplicates Z: 14 22.815 2.040 0.574 0.855 1.000 0.692 CA 1.455 14 residues pruned to eliminate duplicates Z: 24 26.827 2.172 0.863 0.549 0.870 0.478 CB 1.515 24 residues pruned to eliminate duplicates Z: 24 32.957 2.297 0.952 0.488 0.913 0.652 CB 1.699 24 residues pruned to eliminate duplicates Z: 70 51.530 2.184 0.776 0.548 0.942 0.594 CB 1.620 70 residues pruned to eliminate duplicates Z: 20 30.362 2.007 0.822 0.894 0.895 0.632 CA 1.527 20 residues pruned to eliminate duplicates Z: 14 25.214 2.118 0.664 0.862 1.000 0.846 CA 1.456 14 residues pruned to eliminate duplicates Z: 14 23.189 2.118 0.497 0.877 1.000 0.846 CA 1.472 14 residues pruned to eliminate duplicates Z: 47 22.421 1.991 0.529 0.488 0.870 0.609 CB 1.264 47 residues pruned to eliminate duplicates Z: 10 15.450 2.011 0.864 0.755 0.778 0.111 CB 1.407 10 residues pruned to eliminate duplicates Z: 11 25.658 2.125 0.900 0.844 1.000 0.900 CB 1.496 11 residues pruned to eliminate duplicates Z: 16 16.206 1.869 0.982 0.722 0.933 0.600 CB 0.991 Z: 21 27.302 2.002 0.714 0.878 0.900 0.550 CB 1.435 21 residues pruned to eliminate duplicates Z: 66 36.113 2.177 0.619 0.390 0.954 0.554 CB 1.498 66 residues pruned to eliminate duplicates Z: 13 30.207 2.186 0.856 0.860 1.000 0.667 CB 1.580 13 residues pruned to eliminate duplicates Z: 13 24.636 2.146 0.584 0.841 1.000 0.833 CB 1.560 13 residues pruned to eliminate duplicates Z: 112 55.413 2.246 0.653 0.476 0.928 0.595 CB 1.564 112 residues pruned to eliminate duplicates Z: 9 8.468 1.746 0.551 0.468 0.875 0.750 CB 1.305 9 residues pruned to eliminate duplicates Z: 11 12.166 1.736 0.715 0.910 1.000 0.700 CB 0.917 Z: 15 16.499 1.985 1.122 0.705 0.929 0.643 CB 0.935 15 residues pruned to eliminate duplicates Z: 11 22.406 2.108 0.694 0.850 1.000 0.800 CA 1.470 11 residues pruned to eliminate duplicates Z: 12 18.432 2.133 0.299 0.842 1.000 0.727 CA 1.495 12 residues pruned to eliminate duplicates Z: 44 30.197 2.078 0.685 0.550 0.953 0.605 CB 1.313 44 residues pruned to eliminate duplicates Z: 15 28.939 2.313 0.832 0.826 0.929 0.857 CA 1.482 15 residues pruned to eliminate duplicates Z: 38 39.691 2.204 0.761 0.617 0.892 0.676 CB 1.687 38 residues pruned to eliminate duplicates Z: 20 29.715 2.130 0.786 0.682 1.000 0.842 CB 1.516 20 residues pruned to eliminate duplicates Z: 7 4.974 1.863 -0.268 0.708 0.833 0.667 C 1.479 Z: 17 5.548 1.916 0.276 0.205 0.625 0.312 CB 1.288 17 residues pruned to eliminate duplicates Z: 29 17.063 2.198 0.429 0.387 0.857 0.536 CB 1.351 29 residues pruned to eliminate duplicates Z: 85 40.772 2.162 0.609 0.434 0.917 0.619 CB 1.494 85 residues pruned to eliminate duplicates Z: 56 30.409 2.044 0.683 0.529 0.909 0.473 CB 1.275 57 residues pruned to eliminate duplicates Z: 47 30.748 2.227 0.678 0.362 0.935 0.522 CB 1.505 47 residues pruned to eliminate duplicates Z: 7 6.245 2.084 -0.389 0.865 1.000 0.667 CB 1.466 7 residues pruned to eliminate duplicates Z: 16 16.359 1.829 0.426 0.786 0.867 0.800 CB 1.454 16 residues pruned to eliminate duplicates Z: 22 22.065 1.960 0.397 0.889 0.952 0.714 CA 1.329 22 residues pruned to eliminate duplicates Z: 79 36.432 2.044 0.657 0.558 0.859 0.500 CB 1.341 78 residues pruned to eliminate duplicates Z: 19 23.037 2.019 0.505 0.882 0.944 0.833 CA 1.370 19 residues pruned to eliminate duplicates Z: 12 22.580 2.159 0.403 0.864 1.000 0.818 CA 1.648 12 residues pruned to eliminate duplicates Z: 49 43.683 2.176 0.777 0.639 0.938 0.562 CB 1.527 49 residues pruned to eliminate duplicates Z: 83 36.822 2.147 0.641 0.375 0.915 0.573 CB 1.443 83 residues pruned to eliminate duplicates Z: 12 24.230 2.019 0.803 0.818 1.000 0.727 CA 1.523 12 residues pruned to eliminate duplicates Z: 36 21.339 2.108 0.533 0.302 0.914 0.543 CB 1.523 36 residues pruned to eliminate duplicates Z: 10 15.803 1.928 0.741 0.872 0.889 0.778 CB 1.288 11 residues pruned to eliminate duplicates Z: 70 34.161 2.030 0.695 0.600 0.826 0.522 CB 1.315 70 residues pruned to eliminate duplicates Z: 25 29.171 2.164 0.877 0.493 0.958 0.667 CA 1.541 25 residues pruned to eliminate duplicates Z: 38 23.115 2.126 0.640 0.344 0.946 0.622 CB 1.365 38 residues pruned to eliminate duplicates Z: 14 17.969 1.880 0.567 0.909 0.923 0.923 CB 1.301 14 residues pruned to eliminate duplicates Z: 174 70.129 2.205 0.709 0.491 0.913 0.578 CB 1.563 174 residues pruned to eliminate duplicates Z: 13 23.698 2.009 0.764 0.907 0.917 0.833 CB 1.497 13 residues pruned to eliminate duplicates Z: 6 2.896 1.799 -0.128 0.433 0.600 0.400 CB 1.475 Z: 65 36.071 2.101 0.719 0.437 0.891 0.594 CB 1.496 65 residues pruned to eliminate duplicates Z: 126 57.732 2.198 0.718 0.481 0.904 0.544 CB 1.542 126 residues pruned to eliminate duplicates Z: 26 19.849 1.967 0.557 0.469 1.000 0.680 CB 1.338 26 residues pruned to eliminate duplicates Z: 37 31.598 2.186 0.718 0.480 0.917 0.611 CB 1.561 37 residues pruned to eliminate duplicates Z: 12 6.646 1.935 0.618 0.224 0.636 0.545 CA 1.390 12 residues pruned to eliminate duplicates Z: 22 30.404 2.028 0.729 0.885 0.905 0.571 CA 1.510 22 residues pruned to eliminate duplicates Z: 10 11.905 1.841 0.610 0.829 0.778 0.556 CB 1.295 10 residues pruned to eliminate duplicates Z: 15 11.587 1.978 0.318 0.420 0.857 0.714 CB 1.507 15 residues pruned to eliminate duplicates Z: 7 13.727 1.915 1.013 0.791 0.833 0.667 N 1.352 Z: 9 5.929 1.696 -0.126 0.667 1.000 0.625 CB 1.212 Z: 37 34.548 2.196 0.723 0.488 0.917 0.556 CB 1.680 37 residues pruned to eliminate duplicates Z: 10 20.171 2.193 1.011 0.652 0.889 0.778 CB 1.490 10 residues pruned to eliminate duplicates Z: 10 11.533 1.890 0.929 0.546 0.778 0.778 CB 1.296 10 residues pruned to eliminate duplicates Z: 15 31.613 2.312 1.054 0.823 0.857 0.429 CA 1.569 15 residues pruned to eliminate duplicates Z: 10 11.884 1.884 0.738 0.889 1.000 0.778 CB 0.871 9 residues pruned to eliminate duplicates Z: 7 3.306 1.627 0.218 0.768 0.667 0.333 CB 0.806 7 residues pruned to eliminate duplicates Z: 29 17.646 2.052 0.598 0.424 0.821 0.571 CB 1.340 29 residues pruned to eliminate duplicates Z: 16 12.179 1.809 0.698 0.469 0.733 0.533 CB 1.441 Z: 60 36.388 2.156 0.636 0.435 0.898 0.678 CB 1.600 60 residues pruned to eliminate duplicates Z: 52 29.800 2.100 0.642 0.436 0.843 0.510 CB 1.535 52 residues pruned to eliminate duplicates Z: 9 19.278 2.034 0.857 0.929 1.000 0.750 CB 1.263 9 residues pruned to eliminate duplicates Z: 6 8.617 2.062 -0.038 0.864 1.000 0.800 CB 1.424 6 residues pruned to eliminate duplicates Z: 13 8.138 1.930 0.568 0.210 0.833 0.417 CB 1.312 13 residues pruned to eliminate duplicates Z: 15 16.742 1.999 0.745 0.482 0.857 0.643 CB 1.524 22 residues pruned to eliminate duplicates Z: 11 14.336 1.778 0.752 0.895 0.900 0.800 CB 1.159 11 residues pruned to eliminate duplicates Z: 23 30.398 2.301 0.755 0.529 0.909 0.773 CB 1.717 23 residues pruned to eliminate duplicates Z: 29 16.693 1.975 0.638 0.366 0.893 0.393 CB 1.261 29 residues pruned to eliminate duplicates Z: 94 42.848 2.139 0.649 0.417 0.935 0.581 CB 1.469 94 residues pruned to eliminate duplicates Z: 6 3.486 1.601 0.219 0.463 0.800 0.800 CB 1.037 Z: 16 14.896 1.929 0.694 0.553 0.933 0.600 CB 1.198 16 residues pruned to eliminate duplicates Z: 12 21.020 2.182 0.290 0.913 1.000 0.727 CA 1.594 12 residues pruned to eliminate duplicates Z: 9 11.781 1.856 1.220 0.453 0.750 0.500 CB 1.415 9 residues pruned to eliminate duplicates Z: 15 12.515 1.897 0.737 0.600 0.929 0.571 CB 0.994 15 residues pruned to eliminate duplicates Z: 56 29.129 2.053 0.667 0.489 0.891 0.455 CB 1.303 72 residues pruned to eliminate duplicates Z: 50 35.749 2.211 0.574 0.480 0.918 0.653 CB 1.631 50 residues pruned to eliminate duplicates Z: 56 33.549 2.086 0.655 0.563 0.909 0.545 CB 1.356 56 residues pruned to eliminate duplicates Z: 10 15.101 1.867 0.471 0.864 1.000 0.889 CB 1.344 10 residues pruned to eliminate duplicates Z: 29 24.612 2.228 0.696 0.316 0.964 0.536 CB 1.565 29 residues pruned to eliminate duplicates Z: 122 54.662 2.209 0.707 0.440 0.901 0.562 CB 1.556 122 residues pruned to eliminate duplicates Z: 32 24.419 2.015 0.626 0.565 0.935 0.645 CB 1.343 32 residues pruned to eliminate duplicates Z: 23 15.598 1.825 0.705 0.434 0.909 0.455 CB 1.258 23 residues pruned to eliminate duplicates Z: 112 53.450 2.227 0.664 0.465 0.919 0.595 CB 1.544 112 residues pruned to eliminate duplicates Z: 12 7.783 1.833 0.479 0.453 0.818 0.455 CA 1.111 12 residues pruned to eliminate duplicates Z: 9 12.824 1.871 0.268 0.846 1.000 0.750 CB 1.419 9 residues pruned to eliminate duplicates Z: 157 63.724 2.226 0.639 0.473 0.917 0.590 CB 1.568 157 residues pruned to eliminate duplicates Z: 7 7.676 2.026 -0.137 0.882 1.000 0.833 CB 1.298 7 residues pruned to eliminate duplicates Z: 32 43.612 2.218 0.726 0.677 0.968 0.677 CB 1.796 32 residues pruned to eliminate duplicates Z: 13 21.205 2.019 0.655 0.870 0.917 0.583 CB 1.459 13 residues pruned to eliminate duplicates Z: 7 4.911 1.996 0.180 0.458 0.667 0.500 CB 1.333 Z: 123 56.337 2.199 0.675 0.478 0.926 0.648 CB 1.528 123 residues pruned to eliminate duplicates Z: 40 30.781 2.096 0.739 0.635 0.872 0.538 CB 1.366 40 residues pruned to eliminate duplicates Z: 37 32.005 2.155 0.757 0.487 0.917 0.639 CB 1.558 37 residues pruned to eliminate duplicates Z: 18 40.817 2.180 0.867 0.851 1.000 0.824 CB 1.800 18 residues pruned to eliminate duplicates Z: 19 30.557 2.042 0.855 0.864 0.889 0.389 CA 1.568 19 residues pruned to eliminate duplicates Z: 9 13.255 2.079 0.775 0.888 1.000 0.875 CB 0.915 9 residues pruned to eliminate duplicates Z: 7 4.455 1.557 0.407 0.552 0.833 0.833 CB 0.947 Z: 18 31.022 2.103 0.651 0.837 0.941 0.647 CB 1.722 18 residues pruned to eliminate duplicates Z: 15 9.264 1.887 0.800 0.330 0.786 0.429 CB 1.117 15 residues pruned to eliminate duplicates Z: 8 6.373 1.814 0.014 0.644 1.000 0.571 N 1.145 Z: 16 16.644 1.996 0.910 0.437 0.867 0.600 CB 1.389 16 residues pruned to eliminate duplicates Z: 19 24.430 2.062 0.777 0.868 0.833 0.556 CA 1.378 19 residues pruned to eliminate duplicates Z: 7 6.150 1.826 -0.134 0.698 1.000 0.667 CB 1.326 7 residues pruned to eliminate duplicates Z: 13 28.935 2.044 0.847 0.904 1.000 0.833 CB 1.575 13 residues pruned to eliminate duplicates 6 1.601 1.565 0.139 0.208 0.600 0.400 O 0.945 ? Z: 55 33.864 2.182 0.612 0.446 0.889 0.667 CB 1.558 55 residues pruned to eliminate duplicates Z: 106 60.041 2.252 0.771 0.483 0.952 0.581 CB 1.570 106 residues pruned to eliminate duplicates Z: 13 7.474 1.889 0.016 0.421 0.917 0.500 CB 1.331 13 residues pruned to eliminate duplicates Z: 47 47.257 2.197 0.817 0.574 0.935 0.609 CB 1.739 47 residues pruned to eliminate duplicates Z: 22 19.878 1.987 0.738 0.552 0.857 0.571 CB 1.394 22 residues pruned to eliminate duplicates Z: 9 8.972 2.066 0.509 0.853 0.875 0.875 CB 0.860 9 residues pruned to eliminate duplicates Z: 24 32.204 1.942 0.807 0.846 0.957 0.609 CB 1.487 24 residues pruned to eliminate duplicates Z: 10 12.056 1.966 0.550 0.413 1.000 0.444 CB 1.445 10 residues pruned to eliminate duplicates Z: 61 36.654 2.178 0.742 0.378 0.967 0.500 CB 1.470 61 residues pruned to eliminate duplicates Z: 26 30.984 2.129 1.068 0.505 0.920 0.680 CB 1.522 26 residues pruned to eliminate duplicates Z: 11 11.714 2.134 0.678 0.407 0.900 0.900 CB 1.267 11 residues pruned to eliminate duplicates Z: 19 30.449 2.068 0.610 0.811 0.944 0.556 CB 1.741 19 residues pruned to eliminate duplicates Z: 7 4.037 1.726 -0.076 0.726 1.000 0.833 CB 0.843 7 residues pruned to eliminate duplicates Z: 8 9.621 1.712 0.734 0.616 0.857 0.857 CB 1.280 Z: 20 26.307 1.957 0.757 0.868 0.947 0.526 CA 1.354 20 residues pruned to eliminate duplicates Z: 18 42.493 2.154 0.981 0.840 1.000 0.353 CB 1.803 18 residues pruned to eliminate duplicates Z: 23 13.811 1.921 0.521 0.496 0.818 0.455 CB 1.236 23 residues pruned to eliminate duplicates Z: 13 13.433 1.941 0.597 0.631 0.917 0.750 CB 1.206 13 residues pruned to eliminate duplicates Z: 40 37.800 2.289 0.768 0.523 0.923 0.641 CB 1.583 40 residues pruned to eliminate duplicates Z: 12 19.454 1.932 0.546 0.935 1.000 1.000 CB 1.369 12 residues pruned to eliminate duplicates Z: 9 3.882 1.605 0.739 0.573 0.875 0.500 N 0.524 Z: 181 68.636 2.198 0.688 0.460 0.933 0.594 CB 1.540 181 residues pruned to eliminate duplicates Z: 22 26.410 2.089 1.072 0.600 0.857 0.810 CB 1.412 22 residues pruned to eliminate duplicates Z: 9 13.767 1.846 0.730 0.901 1.000 0.625 CB 1.088 9 residues pruned to eliminate duplicates Z: 7 7.933 1.863 1.028 0.356 0.833 0.500 CA 1.201 7 residues pruned to eliminate duplicates Z: 9 8.439 1.762 0.320 0.591 1.000 0.750 CB 1.176 8 residues pruned to eliminate duplicates Z: 11 13.878 1.962 0.656 0.422 1.000 0.600 CB 1.465 11 residues pruned to eliminate duplicates Z: 37 30.306 2.187 0.685 0.476 0.861 0.583 CB 1.631 37 residues pruned to eliminate duplicates Z: 17 16.976 1.964 0.713 0.416 0.938 0.688 CB 1.469 17 residues pruned to eliminate duplicates Z: 16 31.834 2.161 0.956 0.829 0.933 0.467 CB 1.567 16 residues pruned to eliminate duplicates Z: 24 25.542 2.124 0.768 0.528 0.913 0.696 CA 1.511 24 residues pruned to eliminate duplicates Z: 6 11.464 1.909 0.737 0.797 1.000 0.800 CB 1.193 6 residues pruned to eliminate duplicates Z: 19 31.910 2.154 0.642 0.833 0.944 0.500 CB 1.689 19 residues pruned to eliminate duplicates Z: 46 22.664 1.998 0.499 0.499 0.867 0.511 CB 1.302 46 residues pruned to eliminate duplicates Z: 50 22.557 1.997 0.463 0.431 0.878 0.633 CB 1.350 57 residues pruned to eliminate duplicates Z: 6 3.390 1.755 -0.315 0.590 0.800 0.600 N 1.446 Z: 23 19.645 2.010 0.703 0.484 0.955 0.636 CB 1.302 23 residues pruned to eliminate duplicates Z: 22 31.533 2.002 0.798 0.825 1.000 0.571 CA 1.443 22 residues pruned to eliminate duplicates Z: 11 21.313 2.082 0.389 0.858 1.000 0.900 CA 1.716 11 residues pruned to eliminate duplicates Z: 120 49.568 2.162 0.655 0.433 0.899 0.580 CB 1.513 120 residues pruned to eliminate duplicates Z: 26 14.641 2.002 0.406 0.410 0.920 0.640 CB 1.242 26 residues pruned to eliminate duplicates Z: 10 6.109 1.720 0.152 0.872 0.889 0.667 CB 0.843 10 residues pruned to eliminate duplicates 6 1.629 1.608 0.364 0.300 0.600 0.400 CB 0.692 ? Z: 24 25.126 2.156 0.561 0.576 0.957 0.696 CB 1.512 24 residues pruned to eliminate duplicates Z: 22 28.772 2.052 0.785 0.845 0.857 0.429 CB 1.487 22 residues pruned to eliminate duplicates Z: 23 17.598 2.110 0.623 0.392 0.909 0.636 CB 1.351 23 residues pruned to eliminate duplicates Z: 22 30.225 2.324 0.917 0.509 0.857 0.762 CB 1.712 22 residues pruned to eliminate duplicates Z: 7 4.143 1.754 -0.157 0.723 1.000 0.667 CB 0.935 Z: 18 30.804 2.107 0.605 0.922 1.000 0.941 CA 1.553 18 residues pruned to eliminate duplicates Z: 48 27.130 2.149 0.535 0.421 0.936 0.532 CB 1.391 48 residues pruned to eliminate duplicates Z: 14 42.779 2.381 1.074 0.882 1.000 0.615 CA 1.738 14 residues pruned to eliminate duplicates Z: 23 11.024 1.793 0.269 0.419 0.864 0.409 CB 1.302 23 residues pruned to eliminate duplicates Z: 17 19.455 2.218 0.609 0.539 0.812 0.688 CA 1.615 17 residues pruned to eliminate duplicates Z: 34 22.154 2.016 0.728 0.493 0.848 0.424 CB 1.314 34 residues pruned to eliminate duplicates Z: 55 29.925 2.072 0.632 0.522 0.889 0.537 CB 1.326 55 residues pruned to eliminate duplicates Z: 7 3.528 1.690 -0.059 0.483 0.833 0.667 CB 1.106 Z: 8 9.079 2.028 0.985 0.819 0.857 0.714 CB 0.754 8 residues pruned to eliminate duplicates Z: 11 19.037 2.110 0.768 0.791 0.900 0.600 CA 1.388 11 residues pruned to eliminate duplicates 6 1.878 1.562 0.118 0.282 0.800 0.200 CB 0.768 ? Z: 7 2.880 1.836 0.345 0.239 0.833 0.333 CB 0.773 7 residues pruned to eliminate duplicates Z: 15 14.168 2.023 0.444 0.446 0.929 0.571 CB 1.476 22 residues pruned to eliminate duplicates Z: 25 27.861 2.120 0.986 0.515 0.917 0.667 CB 1.451 25 residues pruned to eliminate duplicates Z: 9 10.087 1.877 0.665 0.711 0.875 0.625 CB 1.077 9 residues pruned to eliminate duplicates Z: 58 35.607 2.180 0.755 0.383 0.930 0.561 CB 1.502 58 residues pruned to eliminate duplicates Z: 92 41.255 2.151 0.553 0.424 0.934 0.571 CB 1.501 92 residues pruned to eliminate duplicates Z: 8 7.622 1.792 0.026 0.708 1.000 0.857 CB 1.296 8 residues pruned to eliminate duplicates Z: 17 13.609 2.035 0.319 0.516 0.875 0.562 CB 1.426 17 residues pruned to eliminate duplicates Z: 44 27.070 2.199 0.608 0.349 0.930 0.581 CB 1.477 44 residues pruned to eliminate duplicates Z: 19 36.095 2.142 0.626 0.848 1.000 0.667 CA 1.812 19 residues pruned to eliminate duplicates Z: 102 46.146 2.189 0.610 0.448 0.921 0.574 CB 1.492 102 residues pruned to eliminate duplicates Z: 23 15.310 1.960 0.411 0.476 1.000 0.727 CB 1.210 23 residues pruned to eliminate duplicates Z: 11 9.678 1.890 0.793 0.432 0.800 0.600 CB 1.212 11 residues pruned to eliminate duplicates Z: 7 4.597 1.509 0.345 0.640 0.833 0.500 CB 0.973 7 residues pruned to eliminate duplicates Z: 6 2.980 1.625 -0.134 0.467 1.000 0.600 CB 0.980 Z: 111 52.888 2.170 0.656 0.491 0.936 0.600 CB 1.512 111 residues pruned to eliminate duplicates Z: 9 15.385 2.075 0.472 0.862 1.000 0.625 CA 1.307 9 residues pruned to eliminate duplicates Z: 13 21.952 2.016 0.495 0.886 1.000 0.667 CB 1.517 13 residues pruned to eliminate duplicates Z: 20 31.159 2.310 0.947 0.623 0.895 0.632 CB 1.582 20 residues pruned to eliminate duplicates Z: 16 29.090 2.033 0.694 0.926 1.000 0.867 CA 1.529 15 residues pruned to eliminate duplicates Z: 13 24.581 2.102 0.737 0.853 1.000 0.417 CB 1.436 13 residues pruned to eliminate duplicates Z: 20 15.240 1.944 0.504 0.462 0.947 0.737 CB 1.313 20 residues pruned to eliminate duplicates Z: 15 10.879 1.836 0.410 0.538 0.857 0.500 CB 1.263 15 residues pruned to eliminate duplicates Z: 17 9.896 1.867 0.485 0.404 0.750 0.500 CB 1.316 17 residues pruned to eliminate duplicates Z: 60 42.949 2.154 0.814 0.506 0.949 0.644 CB 1.499 60 residues pruned to eliminate duplicates Z: 6 2.101 1.254 0.088 0.441 0.800 0.800 CB 0.915 Z: 9 5.145 1.741 0.147 0.532 0.750 0.625 CB 1.177 Z: 56 32.242 2.124 0.644 0.427 0.891 0.600 CB 1.508 56 residues pruned to eliminate duplicates Z: 86 47.433 2.232 0.750 0.433 0.929 0.565 CB 1.520 86 residues pruned to eliminate duplicates Z: 40 29.989 2.202 0.636 0.503 0.897 0.590 CB 1.480 40 residues pruned to eliminate duplicates Z: 26 17.510 1.915 0.772 0.553 0.880 0.560 CB 1.114 26 residues pruned to eliminate duplicates Z: 8 8.081 1.565 0.377 0.668 0.857 0.714 CA 1.416 8 residues pruned to eliminate duplicates Z: 25 32.348 2.199 0.993 0.516 0.917 0.708 CB 1.618 25 residues pruned to eliminate duplicates Z: 7 7.102 1.713 0.507 0.522 0.833 0.667 N 1.319 8 residues pruned to eliminate duplicates Z: 24 35.305 2.409 0.904 0.582 0.957 0.609 CB 1.552 24 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 13 8.242 1.708 0.384 0.654 0.833 0.583 CB 1.046 13 residues pruned to eliminate duplicates Z: 19 22.991 2.016 0.603 0.893 0.944 0.778 CA 1.276 19 residues pruned to eliminate duplicates Z: 24 27.719 2.044 0.719 0.736 0.957 0.609 CA 1.391 24 residues pruned to eliminate duplicates Z: 19 30.765 2.110 0.763 0.901 0.944 0.889 CA 1.474 19 residues pruned to eliminate duplicates Z: 27 28.762 2.097 0.678 0.721 0.885 0.615 CB 1.484 27 residues pruned to eliminate duplicates Z: 81 40.497 2.066 0.643 0.575 0.887 0.575 CB 1.399 81 residues pruned to eliminate duplicates Z: 18 33.279 2.141 0.984 0.907 0.882 0.647 CA 1.531 19 residues pruned to eliminate duplicates Z: 19 34.289 2.079 0.937 0.907 0.944 0.556 CA 1.510 18 residues pruned to eliminate duplicates Z: 20 34.771 2.024 0.881 0.879 1.000 0.368 CA 1.519 20 residues pruned to eliminate duplicates Z: 23 28.474 2.069 0.870 0.769 0.864 0.409 CB 1.431 23 residues pruned to eliminate duplicates Z: 20 30.171 2.079 0.922 0.842 0.842 0.474 CA 1.534 20 residues pruned to eliminate duplicates Z: 69 36.918 2.024 0.710 0.576 0.897 0.500 CB 1.340 69 residues pruned to eliminate duplicates Z: 23 30.283 2.021 0.911 0.837 0.864 0.727 CA 1.448 24 residues pruned to eliminate duplicates Z: 21 33.529 2.017 0.888 0.895 0.950 0.700 CB 1.486 21 residues pruned to eliminate duplicates Z: 20 29.798 2.070 0.892 0.841 0.895 0.579 CA 1.454 20 residues pruned to eliminate duplicates Z: 22 33.754 2.140 0.878 0.798 0.905 0.381 CB 1.560 22 residues pruned to eliminate duplicates Z: 20 31.667 2.096 0.869 0.855 0.895 0.632 CA 1.530 20 residues pruned to eliminate duplicates Z: 23 28.309 2.063 0.854 0.767 0.818 0.455 CB 1.523 23 residues pruned to eliminate duplicates Z: 28 16.812 1.948 0.684 0.612 0.778 0.259 CB 1.140 28 residues pruned to eliminate duplicates Z: 27 28.030 2.096 0.592 0.730 0.885 0.500 CB 1.515 27 residues pruned to eliminate duplicates Z: 43 31.722 2.107 0.664 0.575 0.881 0.595 CB 1.474 43 residues pruned to eliminate duplicates Z: 80 43.833 2.051 0.643 0.590 0.962 0.468 CB 1.397 79 residues pruned to eliminate duplicates Z: 23 27.859 1.988 0.711 0.834 0.909 0.545 CA 1.439 23 residues pruned to eliminate duplicates Z: 78 44.694 2.100 0.763 0.594 0.896 0.571 CB 1.404 78 residues pruned to eliminate duplicates Z: 10 10.249 2.143 0.491 0.520 1.000 0.778 CB 1.048 10 residues pruned to eliminate duplicates Z: 72 28.004 1.986 0.580 0.518 0.859 0.563 CB 1.211 72 residues pruned to eliminate duplicates Z: 11 17.723 2.176 0.855 0.636 0.900 0.700 CB 1.357 11 residues pruned to eliminate duplicates Z: 54 35.070 2.082 0.812 0.516 0.943 0.604 CB 1.332 54 residues pruned to eliminate duplicates Z: 54 33.925 2.096 0.751 0.522 0.943 0.528 CB 1.318 54 residues pruned to eliminate duplicates Z: 34 30.821 2.123 0.782 0.656 0.848 0.455 CB 1.446 35 residues pruned to eliminate duplicates Z: 6 8.500 1.663 0.641 0.490 1.000 0.400 CA 1.407 6 residues pruned to eliminate duplicates Z: 55 32.302 2.102 0.675 0.521 0.889 0.556 CB 1.375 55 residues pruned to eliminate duplicates Z: 24 22.041 2.139 0.820 0.400 0.957 0.609 CB 1.371 24 residues pruned to eliminate duplicates Z: 56 33.611 2.104 0.720 0.534 0.927 0.636 CB 1.306 56 residues pruned to eliminate duplicates Z: 45 29.133 2.057 0.755 0.508 0.932 0.545 CB 1.295 45 residues pruned to eliminate duplicates Z: 40 28.841 2.111 0.593 0.573 0.974 0.641 CB 1.314 40 residues pruned to eliminate duplicates Z: 79 44.207 2.100 0.744 0.578 0.897 0.449 CB 1.413 79 residues pruned to eliminate duplicates Z: 47 25.911 2.059 0.604 0.531 0.870 0.587 CB 1.289 47 residues pruned to eliminate duplicates Z: 55 31.407 2.067 0.702 0.497 0.889 0.556 CB 1.372 55 residues pruned to eliminate duplicates Z: 57 36.887 2.079 0.778 0.550 0.946 0.661 CB 1.342 57 residues pruned to eliminate duplicates Z: 56 29.260 2.050 0.697 0.506 0.873 0.545 CB 1.292 56 residues pruned to eliminate duplicates Z: 40 19.776 1.947 0.688 0.480 0.795 0.462 CB 1.236 40 residues pruned to eliminate duplicates Z: 31 18.788 1.939 0.549 0.515 0.900 0.433 CB 1.251 31 residues pruned to eliminate duplicates Z: 31 27.277 2.069 0.666 0.595 0.967 0.467 CB 1.366 31 residues pruned to eliminate duplicates Z: 45 30.415 2.069 0.747 0.503 0.932 0.545 CB 1.358 45 residues pruned to eliminate duplicates Z: 46 23.849 2.024 0.566 0.525 0.911 0.556 CB 1.200 46 residues pruned to eliminate duplicates Z: 80 39.154 2.068 0.632 0.550 0.899 0.481 CB 1.383 80 residues pruned to eliminate duplicates Z: 13 27.043 2.037 0.765 0.910 1.000 0.417 CB 1.540 13 residues pruned to eliminate duplicates Z: 47 24.917 2.011 0.767 0.448 0.826 0.457 CB 1.321 47 residues pruned to eliminate duplicates Z: 54 30.146 2.075 0.715 0.481 0.906 0.509 CB 1.309 54 residues pruned to eliminate duplicates Z: 53 32.341 2.113 0.753 0.510 0.885 0.654 CB 1.355 53 residues pruned to eliminate duplicates Z: 43 27.320 2.083 0.662 0.460 0.952 0.524 CB 1.332 43 residues pruned to eliminate duplicates Z: 29 22.102 2.083 0.606 0.531 0.893 0.571 CB 1.357 29 residues pruned to eliminate duplicates Z: 19 14.902 1.941 0.626 0.373 0.944 0.556 CB 1.350 19 residues pruned to eliminate duplicates Z: 9 5.574 1.681 0.307 0.421 0.750 0.500 CB 1.299 9 residues pruned to eliminate duplicates Z: 18 12.890 2.013 0.586 0.374 0.824 0.588 CB 1.360 18 residues pruned to eliminate duplicates Z: 53 27.733 2.092 0.584 0.481 0.904 0.500 CB 1.309 53 residues pruned to eliminate duplicates Z: 43 25.464 2.107 0.664 0.413 0.905 0.500 CB 1.356 43 residues pruned to eliminate duplicates Z: 80 37.461 2.072 0.642 0.525 0.886 0.481 CB 1.364 80 residues pruned to eliminate duplicates Z: 17 15.810 2.077 0.599 0.458 0.938 0.688 CB 1.325 17 residues pruned to eliminate duplicates Z: 46 21.412 2.046 0.515 0.414 0.867 0.489 CB 1.300 46 residues pruned to eliminate duplicates Z: 22 16.309 2.033 0.532 0.468 0.905 0.524 CB 1.305 22 residues pruned to eliminate duplicates Z: 18 11.342 1.863 0.615 0.370 0.765 0.353 CB 1.373 18 residues pruned to eliminate duplicates Z: 88 47.343 2.140 0.748 0.524 0.885 0.552 CB 1.497 88 residues pruned to eliminate duplicates Z: 41 35.182 2.106 0.793 0.513 0.850 0.675 CB 1.712 41 residues pruned to eliminate duplicates Z: 73 43.570 2.123 0.708 0.517 0.917 0.528 CB 1.519 73 residues pruned to eliminate duplicates Z: 43 41.318 2.222 0.768 0.543 0.905 0.524 CB 1.719 43 residues pruned to eliminate duplicates Z: 25 38.169 2.212 0.829 0.662 0.917 0.583 CB 1.808 25 residues pruned to eliminate duplicates Z: 23 35.396 2.166 0.825 0.647 0.909 0.545 CB 1.831 23 residues pruned to eliminate duplicates Z: 55 43.991 2.154 0.922 0.526 0.870 0.667 CB 1.619 55 residues pruned to eliminate duplicates Z: 25 38.412 2.211 0.796 0.623 0.958 0.583 CB 1.836 25 residues pruned to eliminate duplicates Z: 25 33.700 2.165 0.778 0.641 0.917 0.583 CB 1.710 25 residues pruned to eliminate duplicates Z: 30 32.439 2.137 0.680 0.577 0.897 0.586 CB 1.737 30 residues pruned to eliminate duplicates Z: 23 39.304 2.198 0.922 0.643 0.955 0.500 CB 1.818 23 residues pruned to eliminate duplicates Z: 25 28.229 2.061 0.716 0.575 0.875 0.542 N 1.731 25 residues pruned to eliminate duplicates Z: 36 32.824 2.088 0.786 0.521 0.886 0.600 CA 1.646 36 residues pruned to eliminate duplicates Z: 163 65.355 2.232 0.681 0.466 0.907 0.599 CB 1.561 163 residues pruned to eliminate duplicates Z: 34 43.805 2.247 0.811 0.639 0.970 0.606 CB 1.696 34 residues pruned to eliminate duplicates Z: 25 32.486 2.148 0.556 0.680 1.000 0.792 CB 1.681 25 residues pruned to eliminate duplicates Z: 176 72.912 2.220 0.701 0.493 0.937 0.646 CB 1.569 176 residues pruned to eliminate duplicates Z: 57 38.067 2.189 0.613 0.485 0.893 0.589 CB 1.637 57 residues pruned to eliminate duplicates Z: 47 41.890 2.184 0.614 0.557 0.935 0.565 CB 1.774 47 residues pruned to eliminate duplicates Z: 35 38.186 2.193 0.674 0.591 0.912 0.588 CB 1.794 35 residues pruned to eliminate duplicates Z: 32 46.764 2.266 0.736 0.651 1.000 0.645 CB 1.856 32 residues pruned to eliminate duplicates Z: 76 51.954 2.262 0.714 0.530 0.933 0.640 CB 1.610 76 residues pruned to eliminate duplicates Z: 41 43.143 2.272 0.696 0.581 0.900 0.675 CB 1.819 41 residues pruned to eliminate duplicates Z: 110 44.391 2.128 0.674 0.445 0.881 0.486 CB 1.434 110 residues pruned to eliminate duplicates Z: 47 33.608 2.170 0.774 0.491 0.848 0.543 CB 1.532 47 residues pruned to eliminate duplicates Z: 93 53.641 2.219 0.787 0.569 0.902 0.587 CB 1.463 93 residues pruned to eliminate duplicates Z: 85 45.201 2.170 0.674 0.530 0.881 0.536 CB 1.496 85 residues pruned to eliminate duplicates Z: 45 36.510 2.215 0.658 0.496 0.932 0.591 CB 1.615 45 residues pruned to eliminate duplicates Z: 34 43.781 2.247 0.664 0.655 0.970 0.606 CB 1.819 34 residues pruned to eliminate duplicates Z: 36 39.961 2.157 0.702 0.626 0.914 0.571 CB 1.788 36 residues pruned to eliminate duplicates Z: 35 40.953 2.262 0.718 0.619 0.912 0.588 CB 1.772 35 residues pruned to eliminate duplicates Z: 117 58.814 2.216 0.754 0.483 0.922 0.612 CB 1.550 117 residues pruned to eliminate duplicates Z: 61 33.728 2.111 0.699 0.436 0.850 0.450 CB 1.526 61 residues pruned to eliminate duplicates Z: 55 29.608 2.071 0.564 0.421 0.833 0.537 CB 1.621 55 residues pruned to eliminate duplicates Z: 61 41.855 2.140 0.770 0.529 0.900 0.550 CB 1.541 61 residues pruned to eliminate duplicates Z: 66 55.667 2.280 0.862 0.515 0.969 0.600 CB 1.653 66 residues pruned to eliminate duplicates Z: 158 69.475 2.237 0.696 0.479 0.943 0.637 CB 1.583 158 residues pruned to eliminate duplicates Z: 103 49.746 2.182 0.712 0.463 0.892 0.657 CB 1.535 103 residues pruned to eliminate duplicates Z: 12 6.106 2.048 0.657 0.117 0.727 0.545 CB 1.209 12 residues pruned to eliminate duplicates Z: 129 63.779 2.253 0.753 0.458 0.930 0.609 CB 1.602 129 residues pruned to eliminate duplicates Z: 162 69.736 2.235 0.734 0.477 0.913 0.565 CB 1.589 162 residues pruned to eliminate duplicates Z: 63 40.879 2.170 0.836 0.429 0.887 0.597 CB 1.580 63 residues pruned to eliminate duplicates Z: 45 38.626 2.223 0.649 0.502 0.955 0.545 CB 1.662 45 residues pruned to eliminate duplicates Z: 48 37.181 2.154 0.840 0.508 0.830 0.596 CB 1.636 48 residues pruned to eliminate duplicates Z: 118 54.044 2.114 0.734 0.517 0.915 0.547 CB 1.466 118 residues pruned to eliminate duplicates Z: 35 26.270 2.160 0.878 0.344 0.882 0.529 CB 1.492 35 residues pruned to eliminate duplicates Z: 162 58.966 2.190 0.717 0.452 0.913 0.516 CB 1.421 162 residues pruned to eliminate duplicates Z: 129 51.226 2.214 0.628 0.436 0.898 0.586 CB 1.495 129 residues pruned to eliminate duplicates Z: 94 45.131 2.222 0.633 0.434 0.925 0.559 CB 1.494 94 residues pruned to eliminate duplicates Z: 117 50.681 2.194 0.611 0.463 0.905 0.612 CB 1.527 117 residues pruned to eliminate duplicates Z: 141 56.436 2.199 0.625 0.441 0.936 0.529 CB 1.515 141 residues pruned to eliminate duplicates Z: 113 54.773 2.239 0.610 0.477 0.955 0.634 CB 1.538 113 residues pruned to eliminate duplicates Z: 185 66.020 2.196 0.702 0.452 0.902 0.565 CB 1.516 185 residues pruned to eliminate duplicates Z: 123 57.225 2.226 0.725 0.441 0.934 0.607 CB 1.535 123 residues pruned to eliminate duplicates Z: 91 46.857 2.238 0.666 0.457 0.922 0.500 CB 1.501 91 residues pruned to eliminate duplicates Z: 174 74.114 2.222 0.727 0.491 0.931 0.618 CB 1.592 174 residues pruned to eliminate duplicates Z: 37 34.253 2.281 0.721 0.529 0.917 0.694 CB 1.542 37 residues pruned to eliminate duplicates Z: 113 56.596 2.239 0.734 0.475 0.920 0.616 CB 1.536 113 residues pruned to eliminate duplicates Z: 33 33.686 2.281 0.739 0.608 0.906 0.688 CB 1.496 33 residues pruned to eliminate duplicates Z: 128 57.437 2.201 0.716 0.470 0.921 0.598 CB 1.511 128 residues pruned to eliminate duplicates Z: 114 55.031 2.225 0.694 0.472 0.903 0.593 CB 1.565 114 residues pruned to eliminate duplicates Z: 112 56.556 2.237 0.680 0.484 0.937 0.649 CB 1.549 112 residues pruned to eliminate duplicates Z: 80 39.497 2.220 0.666 0.414 0.924 0.544 CB 1.423 80 residues pruned to eliminate duplicates Z: 124 55.760 2.217 0.725 0.437 0.927 0.585 CB 1.513 124 residues pruned to eliminate duplicates Z: 115 53.569 2.216 0.639 0.464 0.939 0.623 CB 1.527 115 residues pruned to eliminate duplicates Z: 116 49.426 2.184 0.651 0.435 0.896 0.609 CB 1.527 116 residues pruned to eliminate duplicates Z: 94 49.007 2.228 0.663 0.440 0.957 0.538 CB 1.524 94 residues pruned to eliminate duplicates Z: 113 53.955 2.231 0.637 0.468 0.929 0.598 CB 1.553 113 residues pruned to eliminate duplicates Z: 117 57.275 2.228 0.701 0.471 0.957 0.569 CB 1.511 117 residues pruned to eliminate duplicates Z: 112 58.012 2.247 0.712 0.481 0.946 0.613 CB 1.542 112 residues pruned to eliminate duplicates Z: 125 52.153 2.226 0.624 0.444 0.895 0.613 CB 1.534 125 residues pruned to eliminate duplicates Z: 77 38.578 2.255 0.614 0.412 0.882 0.526 CB 1.512 77 residues pruned to eliminate duplicates Z: 111 55.669 2.260 0.647 0.493 0.918 0.600 CB 1.564 111 residues pruned to eliminate duplicates Z: 91 40.482 2.182 0.587 0.431 0.889 0.578 CB 1.490 91 residues pruned to eliminate duplicates Z: 97 47.480 2.195 0.604 0.450 0.927 0.573 CB 1.563 97 residues pruned to eliminate duplicates Z: 90 47.257 2.186 0.690 0.458 0.944 0.640 CB 1.500 90 residues pruned to eliminate duplicates Z: 171 67.733 2.232 0.678 0.467 0.912 0.588 CB 1.573 171 residues pruned to eliminate duplicates Z: 92 40.604 2.137 0.579 0.415 0.934 0.582 CB 1.475 92 residues pruned to eliminate duplicates Z: 87 43.311 2.208 0.620 0.439 0.895 0.605 CB 1.553 87 residues pruned to eliminate duplicates Z: 134 54.731 2.194 0.744 0.416 0.910 0.541 CB 1.488 134 residues pruned to eliminate duplicates Z: 83 43.783 2.209 0.618 0.439 0.915 0.585 CB 1.575 83 residues pruned to eliminate duplicates Z: 85 43.572 2.189 0.673 0.410 0.929 0.583 CB 1.536 85 residues pruned to eliminate duplicates Z: 87 45.678 2.207 0.710 0.436 0.895 0.628 CB 1.557 87 residues pruned to eliminate duplicates Z: 117 53.952 2.221 0.687 0.454 0.922 0.603 CB 1.519 117 residues pruned to eliminate duplicates Z: 117 55.063 2.218 0.669 0.473 0.931 0.612 CB 1.524 117 residues pruned to eliminate duplicates Z: 91 42.082 2.163 0.632 0.417 0.922 0.589 CB 1.485 91 residues pruned to eliminate duplicates Z: 49 31.706 2.211 0.680 0.382 0.958 0.542 CB 1.457 49 residues pruned to eliminate duplicates Z: 85 41.974 2.174 0.637 0.423 0.940 0.560 CB 1.482 85 residues pruned to eliminate duplicates Z: 92 43.219 2.164 0.669 0.399 0.923 0.549 CB 1.511 92 residues pruned to eliminate duplicates Z: 85 44.414 2.203 0.663 0.432 0.940 0.595 CB 1.510 85 residues pruned to eliminate duplicates Z: 87 42.723 2.188 0.592 0.452 0.907 0.628 CB 1.532 87 residues pruned to eliminate duplicates Z: 66 44.842 2.289 0.710 0.490 0.954 0.585 CB 1.506 66 residues pruned to eliminate duplicates Z: 84 41.743 2.194 0.646 0.425 0.904 0.590 CB 1.518 84 residues pruned to eliminate duplicates Z: 91 47.735 2.175 0.766 0.438 0.922 0.544 CB 1.515 91 residues pruned to eliminate duplicates Z: 84 44.280 2.200 0.658 0.434 0.928 0.627 CB 1.538 84 residues pruned to eliminate duplicates Z: 88 45.976 2.194 0.702 0.433 0.931 0.609 CB 1.519 88 residues pruned to eliminate duplicates Z: 89 50.173 2.246 0.681 0.468 0.955 0.580 CB 1.534 89 residues pruned to eliminate duplicates Z: 109 47.557 2.156 0.750 0.411 0.880 0.611 CB 1.514 109 residues pruned to eliminate duplicates Z: 91 46.061 2.162 0.735 0.438 0.933 0.578 CB 1.478 91 residues pruned to eliminate duplicates Z: 92 41.356 2.162 0.611 0.436 0.879 0.560 CB 1.512 92 residues pruned to eliminate duplicates Z: 87 47.204 2.210 0.654 0.450 0.953 0.547 CB 1.538 87 residues pruned to eliminate duplicates Z: 85 41.207 2.193 0.639 0.407 0.905 0.607 CB 1.524 85 residues pruned to eliminate duplicates Z: 76 53.726 2.298 0.846 0.474 0.987 0.627 CB 1.521 76 residues pruned to eliminate duplicates Z: 61 38.339 2.201 0.690 0.431 0.917 0.583 CB 1.559 61 residues pruned to eliminate duplicates Z: 30 24.176 2.161 0.734 0.330 0.966 0.414 CB 1.496 30 residues pruned to eliminate duplicates Z: 91 41.348 2.163 0.648 0.404 0.911 0.578 CB 1.485 91 residues pruned to eliminate duplicates Z: 85 43.442 2.189 0.686 0.422 0.917 0.619 CB 1.520 85 residues pruned to eliminate duplicates Z: 87 47.317 2.195 0.720 0.444 0.953 0.605 CB 1.502 87 residues pruned to eliminate duplicates Z: 56 38.238 2.193 0.614 0.454 0.945 0.600 CB 1.615 56 residues pruned to eliminate duplicates Z: 57 38.815 2.194 0.704 0.448 0.911 0.607 CB 1.607 57 residues pruned to eliminate duplicates Z: 61 40.379 2.190 0.714 0.444 0.950 0.667 CB 1.548 61 residues pruned to eliminate duplicates Z: 25 25.162 2.222 0.852 0.338 0.958 0.667 CB 1.555 25 residues pruned to eliminate duplicates Z: 60 43.769 2.204 0.782 0.468 0.949 0.661 CB 1.579 60 residues pruned to eliminate duplicates Z: 57 39.594 2.172 0.732 0.446 0.946 0.607 CB 1.571 57 residues pruned to eliminate duplicates Z: 60 35.867 2.167 0.615 0.450 0.915 0.593 CB 1.535 60 residues pruned to eliminate duplicates Z: 62 34.986 2.153 0.614 0.425 0.869 0.607 CB 1.604 62 residues pruned to eliminate duplicates Z: 93 39.402 2.143 0.607 0.397 0.902 0.576 CB 1.473 93 residues pruned to eliminate duplicates Z: 59 36.669 2.171 0.668 0.438 0.914 0.655 CB 1.552 59 residues pruned to eliminate duplicates Z: 59 37.490 2.204 0.632 0.461 0.897 0.621 CB 1.590 59 residues pruned to eliminate duplicates Z: 157 68.968 2.228 0.769 0.478 0.904 0.603 CB 1.585 157 residues pruned to eliminate duplicates Z: 58 38.200 2.171 0.616 0.447 0.947 0.614 CB 1.608 58 residues pruned to eliminate duplicates Z: 83 44.418 2.220 0.689 0.436 0.927 0.646 CB 1.508 83 residues pruned to eliminate duplicates Z: 65 36.224 2.177 0.637 0.381 0.969 0.547 CB 1.489 65 residues pruned to eliminate duplicates Z: 43 22.138 2.060 0.556 0.362 0.857 0.667 CB 1.442 43 residues pruned to eliminate duplicates Z: 60 37.087 2.187 0.616 0.429 0.949 0.627 CB 1.549 60 residues pruned to eliminate duplicates Z: 86 45.464 2.186 0.780 0.431 0.906 0.659 CB 1.502 86 residues pruned to eliminate duplicates Z: 22 15.379 1.936 0.423 0.373 0.905 0.619 CB 1.543 22 residues pruned to eliminate duplicates Z: 92 38.770 2.152 0.530 0.432 0.912 0.615 CB 1.452 92 residues pruned to eliminate duplicates Z: 22 15.517 1.917 0.358 0.404 0.905 0.714 CB 1.591 22 residues pruned to eliminate duplicates Z: 21 16.174 1.924 0.468 0.394 0.900 0.750 CB 1.592 21 residues pruned to eliminate duplicates Z: 94 42.451 2.141 0.708 0.421 0.892 0.602 CB 1.464 94 residues pruned to eliminate duplicates Z: 59 36.428 2.162 0.604 0.441 0.914 0.638 CB 1.604 59 residues pruned to eliminate duplicates Z: 86 43.168 2.188 0.672 0.404 0.953 0.635 CB 1.486 86 residues pruned to eliminate duplicates Z: 85 45.410 2.195 0.679 0.422 0.952 0.571 CB 1.531 85 residues pruned to eliminate duplicates Z: 56 37.020 2.203 0.603 0.466 0.891 0.582 CB 1.643 56 residues pruned to eliminate duplicates Z: 87 44.610 2.204 0.629 0.424 0.942 0.628 CB 1.539 87 residues pruned to eliminate duplicates Z: 93 42.356 2.158 0.673 0.384 0.935 0.576 CB 1.480 93 residues pruned to eliminate duplicates Z: 82 44.698 2.209 0.714 0.412 0.938 0.642 CB 1.532 82 residues pruned to eliminate duplicates Z: 85 45.243 2.204 0.702 0.417 0.940 0.619 CB 1.525 85 residues pruned to eliminate duplicates Z: 26 24.177 2.157 0.713 0.494 0.880 0.640 CB 1.496 26 residues pruned to eliminate duplicates Z: 23 29.517 2.240 0.812 0.567 0.864 0.636 CB 1.684 23 residues pruned to eliminate duplicates Z: 85 45.667 2.187 0.730 0.424 0.952 0.571 CB 1.497 85 residues pruned to eliminate duplicates Z: 87 44.931 2.184 0.701 0.408 0.965 0.558 CB 1.489 87 residues pruned to eliminate duplicates Z: 84 43.813 2.196 0.718 0.408 0.928 0.542 CB 1.514 84 residues pruned to eliminate duplicates Z: 25 27.112 2.203 0.816 0.527 0.875 0.750 CB 1.539 25 residues pruned to eliminate duplicates Z: 109 54.541 2.218 0.775 0.441 0.935 0.620 CB 1.516 109 residues pruned to eliminate duplicates Z: 22 34.889 2.262 0.996 0.607 0.905 0.762 CA 1.684 22 residues pruned to eliminate duplicates Z: 86 48.478 2.194 0.797 0.419 0.953 0.612 CB 1.522 86 residues pruned to eliminate duplicates Z: 159 69.453 2.234 0.727 0.472 0.930 0.608 CB 1.583 159 residues pruned to eliminate duplicates Z: 99 55.282 2.247 0.816 0.474 0.929 0.612 CB 1.513 99 residues pruned to eliminate duplicates Z: 23 32.401 2.234 1.082 0.577 0.864 0.591 CB 1.597 23 residues pruned to eliminate duplicates Z: 24 27.636 2.212 0.909 0.540 0.870 0.652 CB 1.509 24 residues pruned to eliminate duplicates Z: 85 45.436 2.185 0.764 0.424 0.905 0.643 CB 1.539 85 residues pruned to eliminate duplicates Z: 91 44.499 2.180 0.743 0.419 0.922 0.611 CB 1.458 91 residues pruned to eliminate duplicates Z: 69 43.205 2.204 0.805 0.412 0.956 0.559 CB 1.511 69 residues pruned to eliminate duplicates Z: 56 36.891 2.182 0.708 0.412 0.927 0.582 CB 1.579 56 residues pruned to eliminate duplicates Z: 82 47.532 2.215 0.750 0.428 0.963 0.642 CB 1.524 82 residues pruned to eliminate duplicates Z: 99 51.684 2.205 0.773 0.430 0.918 0.582 CB 1.564 99 residues pruned to eliminate duplicates Z: 46 34.451 2.191 0.917 0.478 0.800 0.533 CB 1.563 46 residues pruned to eliminate duplicates Z: 33 32.067 2.107 0.955 0.543 0.812 0.531 CB 1.624 33 residues pruned to eliminate duplicates Z: 61 38.455 2.143 0.776 0.461 0.883 0.550 CB 1.536 61 residues pruned to eliminate duplicates Z: 9 11.368 1.949 0.604 0.674 0.875 0.500 CA 1.252 9 residues pruned to eliminate duplicates Z: 8 13.550 2.043 0.953 0.776 0.857 0.857 CA 1.174 8 residues pruned to eliminate duplicates Z: 39 41.947 2.160 1.071 0.577 0.868 0.658 CB 1.626 39 residues pruned to eliminate duplicates Z: 25 27.355 2.151 1.002 0.490 0.875 0.625 CB 1.497 25 residues pruned to eliminate duplicates Z: 25 27.065 2.170 0.840 0.492 0.917 0.708 CB 1.522 25 residues pruned to eliminate duplicates Z: 19 31.772 2.179 0.918 0.629 1.000 0.556 CB 1.587 19 residues pruned to eliminate duplicates Z: 20 35.609 2.118 1.115 0.685 1.000 0.737 CB 1.540 20 residues pruned to eliminate duplicates Z: 62 39.184 2.178 0.736 0.471 0.902 0.639 CB 1.516 62 residues pruned to eliminate duplicates Z: 7 4.692 1.730 0.460 0.195 1.000 0.333 CA 1.091 7 residues pruned to eliminate duplicates Z: 25 25.339 2.079 0.819 0.435 0.958 0.583 CB 1.527 25 residues pruned to eliminate duplicates Z: 51 40.395 2.197 0.877 0.490 0.940 0.600 CB 1.489 51 residues pruned to eliminate duplicates Z: 16 11.884 2.089 0.828 0.227 0.800 0.400 CB 1.382 16 residues pruned to eliminate duplicates Z: 62 39.930 2.181 0.762 0.462 0.902 0.557 CB 1.534 62 residues pruned to eliminate duplicates Z: 63 37.727 2.136 0.716 0.434 0.919 0.565 CB 1.522 63 residues pruned to eliminate duplicates Z: 63 40.556 2.162 0.719 0.465 0.952 0.468 CB 1.509 63 residues pruned to eliminate duplicates Z: 46 35.715 2.179 0.828 0.428 0.933 0.667 CB 1.543 46 residues pruned to eliminate duplicates Z: 25 28.516 2.161 0.829 0.481 0.958 0.500 CA 1.566 25 residues pruned to eliminate duplicates Z: 25 27.704 2.093 0.883 0.496 0.958 0.667 CB 1.503 25 residues pruned to eliminate duplicates Z: 17 10.129 2.051 0.881 0.249 0.688 0.500 CB 1.276 17 residues pruned to eliminate duplicates Z: 62 38.955 2.182 0.740 0.459 0.885 0.590 CB 1.548 62 residues pruned to eliminate duplicates Z: 18 10.996 2.112 0.824 0.250 0.706 0.471 CB 1.307 18 residues pruned to eliminate duplicates Z: 36 31.231 2.228 0.673 0.479 0.914 0.629 CB 1.582 36 residues pruned to eliminate duplicates Z: 37 31.280 2.188 0.689 0.481 0.889 0.667 CA 1.617 37 residues pruned to eliminate duplicates Z: 63 35.981 2.136 0.692 0.442 0.919 0.645 CB 1.460 63 residues pruned to eliminate duplicates Z: 46 30.719 2.191 0.747 0.408 0.867 0.644 CB 1.520 46 residues pruned to eliminate duplicates Z: 46 30.921 2.183 0.707 0.429 0.867 0.578 CB 1.536 46 residues pruned to eliminate duplicates Z: 62 44.241 2.188 0.845 0.490 0.918 0.590 CB 1.544 62 residues pruned to eliminate duplicates Z: 49 29.664 2.120 0.714 0.424 0.854 0.542 CB 1.493 49 residues pruned to eliminate duplicates Z: 52 32.692 2.162 0.664 0.382 0.922 0.588 CB 1.566 52 residues pruned to eliminate duplicates Z: 51 34.249 2.169 0.726 0.436 0.880 0.560 CB 1.572 51 residues pruned to eliminate duplicates Z: 37 31.291 2.198 0.671 0.469 0.889 0.583 CA 1.649 37 residues pruned to eliminate duplicates Z: 46 33.415 2.180 0.766 0.442 0.889 0.644 CB 1.545 46 residues pruned to eliminate duplicates Z: 62 36.238 2.174 0.687 0.431 0.902 0.607 CB 1.507 62 residues pruned to eliminate duplicates Z: 32 30.387 2.194 0.661 0.499 0.903 0.613 CA 1.659 32 residues pruned to eliminate duplicates Z: 62 42.282 2.170 0.832 0.464 0.918 0.639 CB 1.538 62 residues pruned to eliminate duplicates Z: 62 41.492 2.171 0.753 0.468 0.934 0.607 CB 1.543 62 residues pruned to eliminate duplicates Z: 37 29.829 2.191 0.636 0.472 0.861 0.528 CA 1.658 37 residues pruned to eliminate duplicates Z: 31 32.147 2.204 0.811 0.502 0.900 0.633 CB 1.631 31 residues pruned to eliminate duplicates Z: 61 40.662 2.145 0.815 0.445 0.933 0.600 CB 1.529 61 residues pruned to eliminate duplicates Z: 37 30.823 2.177 0.705 0.487 0.889 0.611 CB 1.577 37 residues pruned to eliminate duplicates Z: 64 36.615 2.142 0.734 0.452 0.873 0.571 CB 1.493 64 residues pruned to eliminate duplicates Z: 39 28.516 2.142 0.733 0.476 0.868 0.684 CB 1.470 39 residues pruned to eliminate duplicates Z: 19 26.537 2.135 1.013 0.541 0.889 0.556 CB 1.572 19 residues pruned to eliminate duplicates Z: 32 29.070 2.143 0.770 0.494 0.903 0.613 CB 1.533 32 residues pruned to eliminate duplicates Z: 48 35.768 2.186 0.861 0.443 0.894 0.596 CB 1.522 48 residues pruned to eliminate duplicates Z: 63 40.037 2.138 0.758 0.496 0.903 0.645 CB 1.504 63 residues pruned to eliminate duplicates Z: 37 33.681 2.189 0.810 0.492 0.889 0.556 CA 1.606 37 residues pruned to eliminate duplicates Z: 38 29.285 2.187 0.653 0.468 0.892 0.514 CB 1.543 38 residues pruned to eliminate duplicates Z: 25 31.936 2.238 0.884 0.545 0.875 0.583 CB 1.691 25 residues pruned to eliminate duplicates Z: 48 31.964 2.163 0.751 0.433 0.894 0.702 CB 1.478 48 residues pruned to eliminate duplicates Z: 62 38.472 2.166 0.733 0.475 0.918 0.656 CB 1.467 62 residues pruned to eliminate duplicates Z: 20 24.270 2.120 0.997 0.500 0.842 0.526 CB 1.563 20 residues pruned to eliminate duplicates Z: 37 30.002 2.163 0.724 0.473 0.889 0.611 CB 1.550 37 residues pruned to eliminate duplicates Z: 52 27.680 2.100 0.626 0.414 0.843 0.569 CB 1.473 52 residues pruned to eliminate duplicates Z: 31 32.232 2.175 0.849 0.529 0.900 0.600 CA 1.580 31 residues pruned to eliminate duplicates Z: 38 31.078 2.138 0.747 0.473 0.892 0.595 CB 1.577 38 residues pruned to eliminate duplicates 313 residues left after pruning, divided into chains as follows: A: 14 B: 10 C: 289 CC for partial structure against native data = 44.21 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 1 used as input for final density modification = 0.300, Contrast = 0.462, Connect. = 0.751 for dens.mod. cycle 1 = 0.300, Contrast = 0.531, Connect. = 0.778 for dens.mod. cycle 2 = 0.300, Contrast = 0.641, Connect. = 0.804 for dens.mod. cycle 3 = 0.300, Contrast = 0.650, Connect. = 0.806 for dens.mod. cycle 4 = 0.300, Contrast = 0.663, Connect. = 0.807 for dens.mod. cycle 5 = 0.300, Contrast = 0.667, Connect. = 0.809 for dens.mod. cycle 6 = 0.300, Contrast = 0.673, Connect. = 0.810 for dens.mod. cycle 7 = 0.300, Contrast = 0.675, Connect. = 0.811 for dens.mod. cycle 8 = 0.300, Contrast = 0.678, Connect. = 0.812 for dens.mod. cycle 9 = 0.300, Contrast = 0.679, Connect. = 0.813 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 4.17 - 3.30 - 2.87 - 2.60 - 2.41 - 2.27 - 2.15 - 2.05 - 1.97 - 1.91 0.653 0.731 0.713 0.712 0.733 0.719 0.703 0.673 0.641 0.618 0.798 0.877 0.858 0.859 0.875 0.855 0.832 0.796 0.754 0.723 N 3240 3182 3250 3245 3249 3101 3364 3418 3239 2824 Estimated mean FOM = 0.690 Pseudo-free CC = 70.94 % Best trace (cycle 1 with CC 48.39%) was saved as ./2hxv-1.9-parrot-hancs/2hxv-1.9-parrot-hancs.pdb ============================================================================== CPU times required in seconds ----------------------------- 2.5 - Setup, data input and phasing 12.4 - FFTs and peak-searches 20.2 - Sphere of influence 0.4 - Rest of density modification 0.0 - Alpha-helix search 708.3 - Tripeptide search 10449.2 - Chain tracing 0.0 - NCS analysis 26.4 - B-value refinement for trace 0.4 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 18:56:06 Total time: 11219.74 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 187.9 Used memory is bytes: 4902280