null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 23:16:09 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-noncs/2hxv-1.9-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2hxv-1.9-parrot-noncs/2hxv-1.9-parrot-noncs.ins Phases from ./2hxv-1.9-parrot-noncs/2hxv-1.9-parrot-noncs.phi Native data from ./2hxv-1.9-parrot-noncs/2hxv-1.9-parrot-noncs.hkl Listing output to ./2hxv-1.9-parrot-noncs/2hxv-1.9-parrot-noncs.lst Phases output to ./2hxv-1.9-parrot-noncs/2hxv-1.9-parrot-noncs.phs Poly-Ala trace output to ./2hxv-1.9-parrot-noncs/2hxv-1.9-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: I 4 2 2 Allowed origin shift code: 10 32112 Reflections read from file ./2hxv-1.9-parrot-noncs/2hxv-1.9-parrot-noncs.phi 32112 Reflections read from file ./2hxv-1.9-parrot-noncs/2hxv-1.9-parrot-noncs.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 = 0.282, Contrast = 0.105, Connect. = 0.601 for dens.mod. cycle 1 = 0.300, Contrast = 0.281, Connect. = 0.636 for dens.mod. cycle 2 = 0.300, Contrast = 0.489, Connect. = 0.736 for dens.mod. cycle 3 = 0.300, Contrast = 0.582, Connect. = 0.771 for dens.mod. cycle 4 = 0.300, Contrast = 0.623, Connect. = 0.785 for dens.mod. cycle 5 = 0.300, Contrast = 0.644, Connect. = 0.794 for dens.mod. cycle 6 = 0.300, Contrast = 0.657, Connect. = 0.799 for dens.mod. cycle 7 = 0.300, Contrast = 0.666, Connect. = 0.803 for dens.mod. cycle 8 = 0.300, Contrast = 0.671, Connect. = 0.805 for dens.mod. cycle 9 = 0.300, Contrast = 0.675, Connect. = 0.807 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1596 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: 33 29.896 2.186 0.787 0.598 0.906 0.656 CB 1.360 B: 32 24.439 2.038 0.736 0.494 0.903 0.677 CB 1.381 C: 30 24.624 2.111 0.711 0.497 0.862 0.690 CB 1.473 32 residues pruned to eliminate duplicates D: 45 27.202 1.995 0.842 0.513 0.864 0.432 CB 1.275 E: 12 33.200 2.211 1.059 0.905 1.000 0.545 CB 1.564 F: 69 45.126 2.132 0.881 0.513 0.897 0.632 CB 1.501 25 residues pruned to eliminate duplicates G: 36 24.804 2.061 0.569 0.463 0.886 0.686 CB 1.521 30 residues pruned to eliminate duplicates H: 15 30.919 2.224 0.940 0.848 1.000 0.857 CB 1.420 15 residues pruned to eliminate duplicates I: 34 39.802 2.161 0.830 0.626 0.939 0.758 CB 1.656 35 residues pruned to eliminate duplicates J: 30 35.800 2.241 0.852 0.663 0.966 0.793 CB 1.426 31 residues pruned to eliminate duplicates K: 11 16.373 1.952 0.355 0.802 0.900 0.800 CA 1.671 11 residues pruned to eliminate duplicates L: 16 25.940 2.164 0.773 0.794 0.933 0.667 CB 1.446 16 residues pruned to eliminate duplicates M: 15 25.648 2.320 0.769 0.793 0.857 0.571 CB 1.508 15 residues pruned to eliminate duplicates N: 31 25.210 2.075 0.724 0.517 0.867 0.733 CB 1.460 31 residues pruned to eliminate duplicates O: 24 29.898 2.115 1.179 0.581 0.913 0.565 CB 1.371 12 residues pruned to eliminate duplicates P: 16 26.414 2.138 1.165 0.774 0.867 0.667 CB 1.334 16 residues pruned to eliminate duplicates Q: 44 34.007 2.055 0.819 0.581 0.907 0.581 CB 1.415 28 residues pruned to eliminate duplicates R: 12 31.950 2.196 0.994 0.917 1.000 0.909 CB 1.553 12 residues pruned to eliminate duplicates S: 10 17.907 1.988 0.774 0.890 0.889 0.889 CA 1.370 T: 37 27.481 2.046 0.825 0.489 0.917 0.639 CB 1.353 36 residues pruned to eliminate duplicates U: 19 30.072 1.967 0.823 0.901 1.000 0.833 CA 1.411 V: 41 43.586 2.162 0.776 0.588 0.975 0.675 CB 1.692 41 residues pruned to eliminate duplicates W: 12 24.426 2.178 0.922 0.767 0.909 0.545 CB 1.528 X: 20 26.479 1.929 0.628 0.885 1.000 0.632 CA 1.397 20 residues pruned to eliminate duplicates Y: 18 37.452 2.184 0.860 0.874 0.941 0.882 CB 1.729 18 residues pruned to eliminate duplicates Z: 17 17.758 2.037 0.941 0.611 0.938 0.625 CB 1.079 17 residues pruned to eliminate duplicates Z: 20 24.344 2.031 1.099 0.539 0.842 0.684 CA 1.497 20 residues pruned to eliminate duplicates Z: 7 9.279 1.688 0.327 0.782 1.000 0.833 CA 1.319 Z: 20 36.106 2.023 0.854 0.801 1.000 0.737 CB 1.698 20 residues pruned to eliminate duplicates Z: 10 16.143 1.927 0.721 0.873 0.889 0.778 CA 1.329 10 residues pruned to eliminate duplicates Z: 98 44.364 2.052 0.883 0.428 0.918 0.577 CB 1.369 43 residues pruned to eliminate duplicates Z: 19 25.964 1.926 0.842 0.888 0.889 0.611 CB 1.398 19 residues pruned to eliminate duplicates Z: 61 32.668 2.062 0.727 0.411 0.950 0.533 CB 1.368 61 residues pruned to eliminate duplicates Z: 12 23.642 2.113 0.897 0.842 0.909 0.909 CA 1.458 15 residues pruned to eliminate duplicates Z: 43 32.440 2.041 1.047 0.415 0.905 0.524 CB 1.447 31 residues pruned to eliminate duplicates Z: 79 38.772 2.047 0.766 0.434 0.936 0.641 CB 1.389 79 residues pruned to eliminate duplicates Z: 17 12.136 1.845 0.789 0.301 0.812 0.562 CB 1.412 Z: 14 26.131 1.996 0.740 0.904 1.000 0.769 CA 1.486 14 residues pruned to eliminate duplicates Z: 10 28.120 2.063 1.059 0.874 1.000 0.778 CA 1.607 10 residues pruned to eliminate duplicates Z: 35 26.512 2.006 0.906 0.580 0.882 0.500 CB 1.248 35 residues pruned to eliminate duplicates Z: 10 17.534 1.950 1.061 0.814 0.778 0.444 CA 1.423 10 residues pruned to eliminate duplicates Z: 19 23.828 1.958 0.753 0.851 0.889 0.667 CB 1.362 19 residues pruned to eliminate duplicates Z: 16 30.883 2.245 0.950 0.753 0.933 0.600 CB 1.557 16 residues pruned to eliminate duplicates Z: 83 33.911 1.980 0.798 0.410 0.890 0.549 CB 1.299 83 residues pruned to eliminate duplicates Z: 13 33.092 2.150 0.974 0.911 1.000 0.750 CA 1.596 13 residues pruned to eliminate duplicates Z: 85 40.946 2.047 0.816 0.429 0.940 0.595 CB 1.376 85 residues pruned to eliminate duplicates Z: 22 23.692 1.969 1.114 0.517 0.905 0.667 CB 1.350 22 residues pruned to eliminate duplicates Z: 79 38.611 2.043 0.752 0.423 0.974 0.538 CB 1.358 82 residues pruned to eliminate duplicates Z: 10 20.837 1.927 1.114 0.861 0.889 0.778 CA 1.410 10 residues pruned to eliminate duplicates Z: 18 30.816 1.979 0.897 0.907 1.000 0.647 CA 1.415 18 residues pruned to eliminate duplicates Z: 14 18.901 1.890 0.348 0.924 1.000 0.923 CA 1.445 14 residues pruned to eliminate duplicates Z: 44 29.146 2.013 0.818 0.506 0.907 0.581 CB 1.330 45 residues pruned to eliminate duplicates Z: 16 24.081 2.217 0.584 0.753 0.933 0.667 CB 1.514 16 residues pruned to eliminate duplicates Z: 60 30.715 2.059 0.795 0.389 0.915 0.593 CB 1.329 60 residues pruned to eliminate duplicates Z: 10 10.813 1.956 0.654 0.828 0.889 0.889 CB 0.944 10 residues pruned to eliminate duplicates Z: 13 6.218 1.821 0.368 0.369 0.833 0.417 CB 0.995 Z: 19 35.555 2.070 0.870 0.842 1.000 0.611 CB 1.614 19 residues pruned to eliminate duplicates Z: 10 11.902 2.018 0.603 0.802 0.889 0.556 CB 1.060 10 residues pruned to eliminate duplicates Z: 39 40.305 2.107 0.772 0.607 0.947 0.658 CB 1.671 39 residues pruned to eliminate duplicates Z: 13 8.727 1.725 0.613 0.503 0.833 0.417 CB 1.083 13 residues pruned to eliminate duplicates Z: 13 26.866 2.083 0.959 0.866 1.000 0.417 CB 1.392 13 residues pruned to eliminate duplicates Z: 39 22.300 2.062 0.584 0.388 0.947 0.474 CB 1.317 39 residues pruned to eliminate duplicates Z: 6 9.375 1.906 0.333 0.771 1.000 0.800 CA 1.298 6 residues pruned to eliminate duplicates Z: 10 29.059 2.087 1.063 0.850 1.000 0.778 CA 1.666 10 residues pruned to eliminate duplicates Z: 13 19.317 1.930 0.522 0.888 1.000 0.750 CB 1.367 13 residues pruned to eliminate duplicates Z: 34 21.071 2.025 0.711 0.393 0.879 0.545 CB 1.350 34 residues pruned to eliminate duplicates Z: 14 22.098 2.060 0.435 0.907 1.000 0.692 CA 1.474 14 residues pruned to eliminate duplicates Z: 14 28.247 2.045 0.839 0.923 1.000 0.846 CB 1.464 14 residues pruned to eliminate duplicates Z: 19 28.437 1.939 0.904 0.860 0.944 0.722 CB 1.414 19 residues pruned to eliminate duplicates Z: 35 40.853 2.092 0.806 0.659 0.971 0.676 CA 1.648 35 residues pruned to eliminate duplicates Z: 28 41.667 2.178 0.861 0.749 0.926 0.741 CB 1.711 28 residues pruned to eliminate duplicates Z: 18 35.714 2.155 1.042 0.810 0.882 0.471 CB 1.703 18 residues pruned to eliminate duplicates Z: 10 22.602 2.024 1.095 0.887 0.889 0.556 CA 1.441 10 residues pruned to eliminate duplicates Z: 10 15.241 1.843 0.913 0.909 1.000 0.778 CB 1.022 10 residues pruned to eliminate duplicates Z: 12 32.609 2.205 1.058 0.906 1.000 0.818 CB 1.542 12 residues pruned to eliminate duplicates Z: 11 22.244 1.943 1.214 0.840 0.900 0.600 CA 1.356 10 residues pruned to eliminate duplicates Z: 10 14.180 1.921 0.762 0.818 0.778 0.778 CA 1.362 10 residues pruned to eliminate duplicates Z: 18 28.995 2.006 0.974 0.914 0.882 0.412 CB 1.422 19 residues pruned to eliminate duplicates Z: 7 9.683 1.928 0.306 0.896 1.000 0.833 CB 1.125 7 residues pruned to eliminate duplicates Z: 24 30.117 2.269 1.035 0.530 0.870 0.565 CB 1.518 24 residues pruned to eliminate duplicates Z: 14 18.680 1.976 0.784 0.789 0.846 0.615 CB 1.348 14 residues pruned to eliminate duplicates Z: 8 12.016 1.989 0.493 0.826 1.000 0.571 CB 1.153 8 residues pruned to eliminate duplicates Z: 34 37.955 2.113 0.834 0.618 0.939 0.636 CB 1.623 34 residues pruned to eliminate duplicates Z: 64 28.637 2.006 0.762 0.403 0.905 0.429 CB 1.250 73 residues pruned to eliminate duplicates Z: 45 34.784 2.052 0.766 0.582 0.932 0.523 CB 1.435 45 residues pruned to eliminate duplicates Z: 11 9.193 1.745 1.176 0.451 0.700 0.600 CA 1.151 11 residues pruned to eliminate duplicates Z: 14 20.175 2.051 0.746 0.682 0.923 0.692 CB 1.432 14 residues pruned to eliminate duplicates Z: 19 33.867 2.030 0.821 0.858 1.000 0.833 CB 1.591 19 residues pruned to eliminate duplicates Z: 34 10.390 1.749 0.307 0.302 0.879 0.424 CB 1.123 34 residues pruned to eliminate duplicates Z: 14 22.993 1.997 0.551 0.873 1.000 0.769 CA 1.500 14 residues pruned to eliminate duplicates Z: 22 27.941 1.897 0.928 0.842 0.905 0.667 CB 1.374 18 residues pruned to eliminate duplicates Z: 98 44.828 2.054 0.878 0.538 0.887 0.546 CB 1.282 98 residues pruned to eliminate duplicates Z: 11 26.823 2.354 0.696 0.888 1.000 0.800 CB 1.531 11 residues pruned to eliminate duplicates Z: 20 28.021 2.057 1.138 0.584 0.947 0.737 CA 1.423 20 residues pruned to eliminate duplicates Z: 13 21.116 2.145 0.515 0.847 0.917 0.833 CB 1.520 13 residues pruned to eliminate duplicates Z: 15 15.594 1.961 0.229 0.831 0.929 0.786 CB 1.400 15 residues pruned to eliminate duplicates Z: 13 21.359 2.031 0.473 0.894 1.000 0.833 CB 1.478 13 residues pruned to eliminate duplicates Z: 17 7.401 2.005 0.729 0.244 0.688 0.500 CB 1.043 16 residues pruned to eliminate duplicates Z: 22 37.543 2.004 0.885 0.785 1.000 0.714 CA 1.688 22 residues pruned to eliminate duplicates Z: 115 46.933 2.056 0.850 0.443 0.904 0.596 CB 1.355 115 residues pruned to eliminate duplicates Z: 12 24.865 2.168 0.943 0.796 0.909 0.818 CB 1.511 12 residues pruned to eliminate duplicates Z: 13 25.956 2.101 0.636 0.903 1.000 0.917 CB 1.554 13 residues pruned to eliminate duplicates Z: 19 25.882 1.911 0.585 0.868 1.000 0.556 CB 1.472 19 residues pruned to eliminate duplicates Z: 16 32.387 2.290 0.897 0.761 1.000 0.667 CB 1.526 16 residues pruned to eliminate duplicates Z: 17 15.604 2.134 0.682 0.650 0.938 0.625 CB 1.008 17 residues pruned to eliminate duplicates Z: 12 14.692 2.043 0.593 0.443 1.000 0.818 CB 1.444 11 residues pruned to eliminate duplicates Z: 18 33.033 2.161 0.596 0.876 1.000 0.706 CB 1.689 18 residues pruned to eliminate duplicates Z: 33 20.445 1.973 0.641 0.624 0.875 0.625 CB 1.135 33 residues pruned to eliminate duplicates Z: 13 16.560 1.977 0.538 0.908 0.833 0.833 CB 1.340 13 residues pruned to eliminate duplicates Z: 44 26.741 2.010 0.807 0.506 0.907 0.442 CB 1.231 44 residues pruned to eliminate duplicates Z: 14 7.350 1.831 0.545 0.340 0.769 0.538 CB 1.115 14 residues pruned to eliminate duplicates Z: 13 20.529 2.012 1.138 0.696 0.833 0.750 CA 1.383 13 residues pruned to eliminate duplicates Z: 17 20.094 1.994 0.907 0.498 0.875 0.625 CB 1.513 17 residues pruned to eliminate duplicates Z: 12 17.922 2.124 0.795 0.743 0.818 0.727 CA 1.394 12 residues pruned to eliminate duplicates Z: 14 24.839 1.893 0.785 0.936 1.000 0.923 CB 1.419 14 residues pruned to eliminate duplicates Z: 6 2.656 1.760 -0.374 0.508 1.000 0.400 CB 1.069 Z: 66 33.221 2.026 0.770 0.379 0.969 0.508 CB 1.349 66 residues pruned to eliminate duplicates Z: 9 27.719 2.154 1.243 0.889 1.000 0.625 CA 1.460 9 residues pruned to eliminate duplicates Z: 14 19.977 1.894 0.568 0.887 1.000 0.923 CA 1.345 14 residues pruned to eliminate duplicates Z: 11 22.927 2.171 0.562 0.867 1.000 0.900 CB 1.564 11 residues pruned to eliminate duplicates Z: 13 29.195 2.097 1.012 0.913 1.000 0.750 CB 1.414 13 residues pruned to eliminate duplicates Z: 19 36.244 2.097 0.897 0.809 1.000 0.667 CB 1.640 19 residues pruned to eliminate duplicates Z: 14 23.748 1.950 0.733 0.883 1.000 0.846 CA 1.409 14 residues pruned to eliminate duplicates Z: 34 12.965 1.882 0.371 0.402 0.879 0.455 CB 1.104 34 residues pruned to eliminate duplicates Z: 18 36.089 2.154 0.888 0.894 0.941 0.706 CB 1.641 18 residues pruned to eliminate duplicates Z: 8 14.090 2.206 0.645 0.902 1.000 0.571 CB 1.047 8 residues pruned to eliminate duplicates Z: 31 26.724 2.074 0.686 0.531 0.900 0.733 CB 1.503 31 residues pruned to eliminate duplicates Z: 86 38.809 2.041 0.655 0.459 0.929 0.576 CB 1.399 86 residues pruned to eliminate duplicates Z: 10 17.277 1.929 0.508 0.928 1.000 0.778 CA 1.386 10 residues pruned to eliminate duplicates Z: 8 23.471 2.057 1.195 0.834 1.000 1.000 CB 1.473 8 residues pruned to eliminate duplicates Z: 63 37.396 2.073 0.839 0.499 0.935 0.710 CB 1.333 63 residues pruned to eliminate duplicates Z: 35 18.933 1.989 0.630 0.378 0.912 0.676 CB 1.250 35 residues pruned to eliminate duplicates Z: 20 20.608 1.856 0.855 0.549 0.895 0.632 CB 1.463 20 residues pruned to eliminate duplicates Z: 22 28.419 1.926 0.834 0.817 0.952 0.571 CB 1.400 22 residues pruned to eliminate duplicates Z: 39 21.220 1.958 0.655 0.458 0.895 0.447 CB 1.238 39 residues pruned to eliminate duplicates Z: 14 27.161 2.034 0.691 0.927 1.000 0.923 CA 1.534 14 residues pruned to eliminate duplicates 10 1.813 1.624 -0.160 0.244 0.556 0.222 CB 1.073 ? Z: 46 23.311 1.928 0.694 0.486 0.867 0.289 CB 1.245 46 residues pruned to eliminate duplicates Z: 8 11.557 1.878 0.900 0.600 0.857 0.714 CA 1.298 8 residues pruned to eliminate duplicates Z: 15 28.378 2.254 0.830 0.827 0.929 0.714 CA 1.492 15 residues pruned to eliminate duplicates Z: 32 27.676 2.025 0.775 0.626 0.935 0.645 CB 1.313 32 residues pruned to eliminate duplicates Z: 22 13.729 1.948 0.351 0.498 1.000 0.619 CB 1.141 22 residues pruned to eliminate duplicates Z: 92 38.756 2.072 0.785 0.433 0.912 0.516 CB 1.291 92 residues pruned to eliminate duplicates Z: 10 9.496 1.932 0.902 0.855 0.778 0.778 CB 0.818 10 residues pruned to eliminate duplicates Z: 35 36.459 2.054 0.801 0.622 0.912 0.765 CB 1.653 35 residues pruned to eliminate duplicates Z: 6 4.698 1.674 0.364 0.575 0.600 0.400 O 1.426 6 residues pruned to eliminate duplicates Z: 18 34.317 2.130 0.742 0.881 1.000 0.882 CB 1.624 18 residues pruned to eliminate duplicates Z: 11 24.466 2.150 0.970 0.831 0.900 0.800 CB 1.525 11 residues pruned to eliminate duplicates Z: 8 13.130 2.141 0.727 0.907 1.000 0.714 CB 0.954 8 residues pruned to eliminate duplicates Z: 9 8.839 1.854 0.569 0.846 0.875 0.625 CB 0.912 9 residues pruned to eliminate duplicates Z: 19 38.364 2.078 0.965 0.843 1.000 0.611 CB 1.649 19 residues pruned to eliminate duplicates Z: 62 33.149 2.061 0.780 0.384 0.967 0.557 CB 1.354 62 residues pruned to eliminate duplicates Z: 14 9.415 1.696 0.746 0.388 0.846 0.462 CB 1.173 14 residues pruned to eliminate duplicates Z: 12 10.358 1.973 0.769 0.538 0.909 0.727 CB 0.948 12 residues pruned to eliminate duplicates Z: 6 4.055 1.682 0.266 0.330 0.800 0.600 N 1.282 Z: 20 17.235 1.972 0.875 0.473 0.842 0.421 CB 1.305 20 residues pruned to eliminate duplicates Z: 84 52.390 2.104 0.906 0.598 0.916 0.651 CB 1.425 84 residues pruned to eliminate duplicates Z: 32 26.003 2.075 0.909 0.452 0.903 0.677 CB 1.371 32 residues pruned to eliminate duplicates Z: 10 23.910 1.949 1.025 0.892 1.000 0.889 CA 1.451 10 residues pruned to eliminate duplicates Z: 46 33.400 2.065 0.798 0.537 0.889 0.644 CB 1.454 46 residues pruned to eliminate duplicates Z: 19 21.668 1.957 0.356 0.905 1.000 0.833 CA 1.370 19 residues pruned to eliminate duplicates Z: 18 29.144 1.979 0.951 0.876 0.941 0.588 CB 1.414 18 residues pruned to eliminate duplicates Z: 27 19.485 2.040 0.781 0.345 0.885 0.462 CB 1.407 27 residues pruned to eliminate duplicates Z: 12 26.777 2.173 0.827 0.920 1.000 0.727 CB 1.433 12 residues pruned to eliminate duplicates Z: 19 19.118 1.941 0.399 0.893 0.889 0.778 CA 1.341 19 residues pruned to eliminate duplicates Z: 14 6.167 1.774 0.425 0.317 0.692 0.385 CB 1.196 14 residues pruned to eliminate duplicates Z: 31 23.988 2.028 0.573 0.464 0.967 0.533 CB 1.473 31 residues pruned to eliminate duplicates Z: 46 26.650 2.037 0.741 0.412 0.889 0.600 CB 1.382 46 residues pruned to eliminate duplicates Z: 18 28.100 1.963 0.671 0.935 1.000 0.588 CB 1.448 17 residues pruned to eliminate duplicates Z: 10 21.539 1.999 0.620 0.918 1.000 0.889 CB 1.563 10 residues pruned to eliminate duplicates Z: 6 11.058 1.803 0.866 0.667 1.000 1.000 CB 1.259 Z: 25 31.321 2.051 0.897 0.634 1.000 0.625 CB 1.450 25 residues pruned to eliminate duplicates Z: 14 22.648 1.936 0.665 0.884 1.000 0.692 CB 1.407 14 residues pruned to eliminate duplicates Z: 8 8.777 1.931 0.827 0.427 0.857 0.429 CB 1.183 8 residues pruned to eliminate duplicates Z: 16 26.958 2.107 1.100 0.672 0.933 0.600 CB 1.438 16 residues pruned to eliminate duplicates Z: 13 18.710 2.029 0.674 0.760 0.917 0.583 CB 1.378 13 residues pruned to eliminate duplicates Z: 20 25.463 1.917 0.646 0.881 0.947 0.842 CA 1.416 20 residues pruned to eliminate duplicates Z: 39 41.530 2.123 0.841 0.621 0.947 0.737 CB 1.623 39 residues pruned to eliminate duplicates Z: 7 4.774 1.571 0.477 0.521 0.833 0.667 CB 0.988 7 residues pruned to eliminate duplicates Z: 13 22.921 1.935 0.752 0.903 1.000 0.833 CA 1.391 13 residues pruned to eliminate duplicates Z: 38 21.486 1.960 0.668 0.438 0.838 0.541 CB 1.375 38 residues pruned to eliminate duplicates Z: 10 8.817 1.653 0.859 0.723 1.000 0.778 CB 0.783 Z: 44 24.382 1.980 0.537 0.528 0.884 0.488 CB 1.345 44 residues pruned to eliminate duplicates Z: 10 6.353 1.471 0.712 0.640 0.778 0.556 CB 0.949 10 residues pruned to eliminate duplicates Z: 19 39.365 2.103 0.922 0.854 1.000 0.722 CB 1.695 19 residues pruned to eliminate duplicates Z: 33 25.809 2.080 0.665 0.496 0.875 0.594 CB 1.511 33 residues pruned to eliminate duplicates Z: 85 41.743 2.062 0.786 0.457 0.917 0.583 CB 1.410 85 residues pruned to eliminate duplicates Z: 7 3.767 1.668 0.262 0.248 0.833 0.667 CA 1.171 7 residues pruned to eliminate duplicates Z: 28 27.766 2.140 0.821 0.531 0.852 0.741 CB 1.561 28 residues pruned to eliminate duplicates Z: 34 24.555 2.021 0.729 0.496 0.848 0.606 CB 1.448 34 residues pruned to eliminate duplicates Z: 7 14.155 1.767 1.091 0.663 1.000 0.667 O 1.344 7 residues pruned to eliminate duplicates Z: 13 16.067 1.862 0.583 0.903 1.000 0.750 CB 1.121 13 residues pruned to eliminate duplicates Z: 8 18.958 1.989 1.069 0.737 1.000 0.714 CB 1.407 8 residues pruned to eliminate duplicates Z: 46 34.094 2.020 0.744 0.647 0.911 0.600 CB 1.380 46 residues pruned to eliminate duplicates Z: 6 3.012 1.853 0.446 0.572 0.800 0.600 CB 0.586 Z: 56 30.474 2.010 0.728 0.430 0.945 0.582 CB 1.346 56 residues pruned to eliminate duplicates Z: 61 30.558 2.060 0.818 0.372 0.867 0.633 CB 1.394 61 residues pruned to eliminate duplicates Z: 15 29.438 2.174 0.968 0.887 0.929 0.714 CB 1.428 15 residues pruned to eliminate duplicates Z: 12 27.597 2.096 1.010 0.911 0.909 0.818 CB 1.540 12 residues pruned to eliminate duplicates Z: 9 4.458 1.730 0.336 0.605 0.875 0.625 CB 0.706 9 residues pruned to eliminate duplicates Z: 22 28.426 1.929 0.819 0.807 0.952 0.571 CB 1.421 22 residues pruned to eliminate duplicates Z: 9 4.215 1.730 -0.109 0.346 0.875 0.375 CB 1.307 Z: 24 20.039 1.983 0.822 0.418 0.870 0.522 CB 1.449 24 residues pruned to eliminate duplicates Z: 9 22.854 2.208 0.691 0.902 1.000 1.000 CA 1.544 9 residues pruned to eliminate duplicates Z: 8 3.513 1.772 -0.302 0.540 1.000 0.571 CB 1.032 Z: 95 45.034 2.073 0.807 0.465 0.926 0.596 CB 1.389 95 residues pruned to eliminate duplicates Z: 6 3.192 1.582 -0.287 0.615 1.000 0.600 CB 1.135 Z: 7 6.391 1.723 0.016 0.708 1.000 0.833 CB 1.234 6 residues pruned to eliminate duplicates Z: 23 25.098 2.079 0.888 0.543 0.955 0.773 CB 1.369 23 residues pruned to eliminate duplicates Z: 43 26.394 2.003 0.739 0.554 0.929 0.619 CB 1.196 43 residues pruned to eliminate duplicates Z: 26 27.260 2.008 1.022 0.579 1.000 0.600 CB 1.245 26 residues pruned to eliminate duplicates Z: 64 35.428 2.101 0.917 0.419 0.921 0.571 CB 1.309 64 residues pruned to eliminate duplicates Z: 6 4.218 1.990 -0.181 0.569 1.000 0.600 CB 1.084 6 residues pruned to eliminate duplicates Z: 32 23.556 2.097 0.933 0.442 0.839 0.613 CB 1.322 32 residues pruned to eliminate duplicates Z: 10 9.342 1.673 0.347 0.719 0.889 0.444 CB 1.276 10 residues pruned to eliminate duplicates Z: 6 4.352 1.973 -0.218 0.807 1.000 1.000 CB 0.965 5 residues pruned to eliminate duplicates Z: 9 17.120 2.138 0.517 0.874 0.875 0.375 CB 1.552 9 residues pruned to eliminate duplicates Z: 23 18.215 1.951 0.869 0.512 0.818 0.273 CB 1.286 23 residues pruned to eliminate duplicates Z: 32 45.227 2.151 0.960 0.688 1.000 0.806 CB 1.622 32 residues pruned to eliminate duplicates Z: 9 13.094 2.000 1.243 0.431 0.875 0.500 CB 1.267 9 residues pruned to eliminate duplicates Z: 38 26.647 2.004 0.599 0.499 0.946 0.676 CB 1.447 37 residues pruned to eliminate duplicates Z: 13 9.818 1.876 0.540 0.406 0.833 0.750 CB 1.299 13 residues pruned to eliminate duplicates Z: 38 24.565 1.949 0.780 0.607 0.838 0.622 CB 1.255 38 residues pruned to eliminate duplicates Z: 16 31.388 1.970 0.929 0.888 1.000 0.733 CB 1.537 16 residues pruned to eliminate duplicates Z: 12 6.657 1.788 0.659 0.225 0.818 0.364 CB 1.141 12 residues pruned to eliminate duplicates Z: 39 31.812 2.039 0.934 0.549 0.895 0.658 CB 1.395 39 residues pruned to eliminate duplicates Z: 8 4.648 1.702 -0.075 0.708 1.000 0.714 CB 0.924 Z: 7 2.223 1.691 0.181 0.385 0.667 0.500 CB 0.770 7 residues pruned to eliminate duplicates Z: 25 21.555 2.108 0.929 0.409 0.917 0.625 CB 1.299 26 residues pruned to eliminate duplicates Z: 41 27.246 2.006 0.752 0.536 0.875 0.575 CB 1.353 41 residues pruned to eliminate duplicates Z: 6 2.980 1.584 -0.034 0.400 1.000 0.600 CB 0.968 6 residues pruned to eliminate duplicates Z: 17 12.684 1.846 0.518 0.491 0.875 0.500 CB 1.305 25 residues pruned to eliminate duplicates Z: 13 25.268 2.024 0.741 0.920 1.000 0.833 CB 1.457 13 residues pruned to eliminate duplicates Z: 9 7.817 1.552 0.447 0.571 0.875 0.625 CB 1.313 Z: 90 43.314 2.068 0.792 0.469 0.955 0.573 CB 1.339 90 residues pruned to eliminate duplicates Z: 7 13.599 1.955 0.592 0.893 1.000 1.000 CB 1.280 7 residues pruned to eliminate duplicates Z: 15 27.188 2.169 0.942 0.895 0.929 0.571 CB 1.331 15 residues pruned to eliminate duplicates Z: 17 30.733 2.048 0.788 0.869 1.000 0.812 CB 1.533 17 residues pruned to eliminate duplicates Z: 8 8.726 1.699 0.167 0.878 1.000 0.714 CB 1.206 8 residues pruned to eliminate duplicates Z: 34 21.491 1.922 0.701 0.561 0.879 0.636 CB 1.227 34 residues pruned to eliminate duplicates Z: 13 22.790 2.092 1.042 0.799 0.833 0.667 CB 1.423 13 residues pruned to eliminate duplicates Z: 28 19.883 2.041 0.890 0.390 0.889 0.593 CB 1.253 28 residues pruned to eliminate duplicates Z: 16 17.909 2.166 0.780 0.438 0.867 0.733 CB 1.476 16 residues pruned to eliminate duplicates Z: 7 8.651 1.756 0.444 0.772 1.000 0.500 CB 1.096 7 residues pruned to eliminate duplicates Z: 19 26.859 2.203 0.854 0.542 0.889 0.556 CA 1.674 20 residues pruned to eliminate duplicates Z: 67 38.132 2.124 0.787 0.484 0.939 0.591 CB 1.337 67 residues pruned to eliminate duplicates Z: 11 2.543 1.333 0.395 0.325 0.600 0.400 CB 0.873 Z: 8 6.081 1.730 0.339 0.503 0.857 0.429 CB 1.154 Z: 14 16.284 1.783 0.620 0.783 0.846 0.692 CB 1.440 14 residues pruned to eliminate duplicates Z: 20 24.591 1.903 0.598 0.892 1.000 0.737 CA 1.332 20 residues pruned to eliminate duplicates Z: 61 29.523 2.013 0.813 0.392 0.917 0.550 CB 1.278 61 residues pruned to eliminate duplicates Z: 18 10.608 1.917 0.427 0.419 0.765 0.647 CB 1.338 18 residues pruned to eliminate duplicates Z: 37 25.806 1.958 0.755 0.592 0.917 0.639 CB 1.250 37 residues pruned to eliminate duplicates Z: 8 13.933 1.663 0.658 0.862 1.000 0.429 CB 1.402 8 residues pruned to eliminate duplicates Z: 22 25.475 2.159 0.948 0.508 0.952 0.762 CB 1.376 22 residues pruned to eliminate duplicates Z: 84 40.674 2.066 0.796 0.434 0.928 0.602 CB 1.389 84 residues pruned to eliminate duplicates Z: 6 3.658 1.756 0.472 0.259 0.800 0.400 N 1.042 Z: 14 25.881 2.097 0.784 0.860 1.000 0.692 CA 1.411 14 residues pruned to eliminate duplicates Z: 9 4.879 1.604 0.204 0.479 0.750 0.750 N 1.217 Z: 7 2.931 1.515 -0.130 0.689 1.000 0.833 CB 0.764 7 residues pruned to eliminate duplicates Z: 7 4.387 1.385 0.836 0.356 0.833 0.500 CB 0.988 Z: 18 12.362 1.957 0.332 0.415 0.941 0.706 CB 1.335 18 residues pruned to eliminate duplicates Z: 13 14.658 1.914 0.724 0.380 1.000 0.583 CB 1.458 13 residues pruned to eliminate duplicates Z: 45 34.278 2.035 0.855 0.578 0.886 0.591 CB 1.432 45 residues pruned to eliminate duplicates Z: 6 4.144 1.498 0.305 0.434 1.000 0.600 CB 1.014 6 residues pruned to eliminate duplicates Z: 20 19.016 1.841 1.036 0.527 0.895 0.526 CB 1.267 20 residues pruned to eliminate duplicates Z: 7 2.247 1.613 0.453 0.253 0.667 0.500 CB 0.780 7 residues pruned to eliminate duplicates Z: 12 5.874 1.531 0.538 0.406 0.727 0.455 CB 1.141 330 residues left after pruning, divided into chains as follows: A: 233 B: 92 C: 5 CC for partial structure against native data = 47.85 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.454, Connect. = 0.753 for dens.mod. cycle 1 = 0.300, Contrast = 0.526, Connect. = 0.780 for dens.mod. cycle 2 = 0.300, Contrast = 0.634, Connect. = 0.805 for dens.mod. cycle 3 = 0.300, Contrast = 0.646, Connect. = 0.806 for dens.mod. cycle 4 = 0.300, Contrast = 0.658, Connect. = 0.809 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 = 0.674, 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) 1641 peaks > 0.5 sigma used to seed fragment search Space for about 436 unique residues taking solvent into account 384 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 112 57.546 2.218 0.689 0.482 0.946 0.604 CB 1.570 B: 33 29.889 2.114 0.862 0.484 0.906 0.531 CB 1.505 C: 15 25.977 2.322 0.663 0.782 0.929 0.500 CB 1.510 15 residues pruned to eliminate duplicates D: 62 44.555 2.169 0.820 0.496 0.951 0.590 CB 1.526 33 residues pruned to eliminate duplicates E: 16 31.003 2.219 0.946 0.811 1.000 0.667 CB 1.414 16 residues pruned to eliminate duplicates F: 61 37.645 2.103 0.798 0.462 0.917 0.667 CB 1.458 61 residues pruned to eliminate duplicates G: 19 38.471 2.145 0.935 0.835 0.944 0.556 CB 1.732 H: 10 18.926 1.975 0.801 0.847 1.000 0.889 CA 1.316 I: 16 31.010 2.329 0.738 0.794 0.933 0.733 CA 1.638 16 residues pruned to eliminate duplicates J: 22 37.019 2.236 0.980 0.634 0.952 0.667 CB 1.689 22 residues pruned to eliminate duplicates K: 24 24.425 2.113 0.870 0.474 0.957 0.609 CB 1.383 10 residues pruned to eliminate duplicates L: 19 36.995 2.159 0.827 0.835 0.944 0.833 CB 1.753 19 residues pruned to eliminate duplicates M: 17 20.790 2.129 0.685 0.769 0.938 0.688 CB 1.218 17 residues pruned to eliminate duplicates N: 16 35.803 2.269 1.014 0.817 1.000 0.733 CA 1.536 16 residues pruned to eliminate duplicates O: 23 32.068 2.242 0.896 0.560 0.909 0.636 CB 1.670 23 residues pruned to eliminate duplicates P: 37 41.525 2.195 0.811 0.632 0.917 0.667 CB 1.678 19 residues pruned to eliminate duplicates Q: 31 29.201 2.145 0.817 0.507 0.867 0.567 CA 1.568 31 residues pruned to eliminate duplicates R: 16 34.767 2.239 1.009 0.834 1.000 0.733 CB 1.496 16 residues pruned to eliminate duplicates S: 139 56.088 2.194 0.723 0.428 0.920 0.623 CB 1.479 141 residues pruned to eliminate duplicates T: 89 43.359 2.161 0.673 0.437 0.909 0.523 CB 1.501 89 residues pruned to eliminate duplicates U: 14 23.433 2.040 0.856 0.832 0.846 0.692 CB 1.523 14 residues pruned to eliminate duplicates V: 47 37.737 2.172 0.722 0.525 0.891 0.630 CB 1.628 36 residues pruned to eliminate duplicates W: 25 29.454 2.199 1.053 0.505 0.875 0.708 CB 1.514 25 residues pruned to eliminate duplicates X: 15 29.380 2.351 0.644 0.799 1.000 0.786 CB 1.564 15 residues pruned to eliminate duplicates Y: 90 43.542 2.152 0.666 0.431 0.910 0.528 CB 1.519 90 residues pruned to eliminate duplicates Z: 15 35.732 2.347 0.976 0.803 0.929 0.643 CA 1.702 15 residues pruned to eliminate duplicates Z: 131 56.497 2.200 0.746 0.473 0.892 0.615 CB 1.486 131 residues pruned to eliminate duplicates Z: 27 21.061 2.131 0.742 0.405 0.923 0.615 CB 1.331 27 residues pruned to eliminate duplicates Z: 60 39.274 2.241 0.772 0.488 0.881 0.542 CB 1.479 60 residues pruned to eliminate duplicates Z: 11 18.383 1.828 0.909 0.853 1.000 0.700 CA 1.231 11 residues pruned to eliminate duplicates Z: 11 16.738 1.953 0.690 0.879 0.900 0.800 CB 1.293 11 residues pruned to eliminate duplicates Z: 10 17.879 2.043 0.833 0.888 0.889 0.667 CB 1.290 10 residues pruned to eliminate duplicates Z: 13 26.543 2.187 0.610 0.894 1.000 0.833 CA 1.562 13 residues pruned to eliminate duplicates Z: 11 15.830 1.961 0.661 0.897 1.000 0.800 CB 1.100 Z: 135 58.183 2.160 0.802 0.455 0.925 0.627 CB 1.460 135 residues pruned to eliminate duplicates Z: 12 31.977 2.225 0.861 0.928 1.000 0.818 CB 1.631 12 residues pruned to eliminate duplicates Z: 104 52.004 2.174 0.720 0.448 0.942 0.583 CB 1.535 104 residues pruned to eliminate duplicates Z: 19 34.291 2.145 0.759 0.773 1.000 0.778 CB 1.683 19 residues pruned to eliminate duplicates Z: 64 30.498 2.103 0.658 0.414 0.921 0.571 CB 1.309 24 residues pruned to eliminate duplicates Z: 14 16.049 2.142 0.521 0.615 0.846 0.769 CB 1.448 Z: 13 33.238 2.192 0.909 0.896 1.000 0.750 CA 1.642 13 residues pruned to eliminate duplicates Z: 197 72.580 2.202 0.764 0.472 0.913 0.577 CB 1.503 195 residues pruned to eliminate duplicates Z: 18 31.260 1.981 0.985 0.925 0.941 0.529 CA 1.438 Z: 50 43.226 2.175 0.811 0.616 0.980 0.612 CB 1.434 50 residues pruned to eliminate duplicates Z: 14 21.012 1.949 0.799 0.889 0.846 0.846 CB 1.415 14 residues pruned to eliminate duplicates Z: 76 35.751 2.095 0.727 0.483 0.907 0.560 CB 1.280 75 residues pruned to eliminate duplicates Z: 32 35.968 2.171 0.785 0.656 0.903 0.710 CB 1.597 32 residues pruned to eliminate duplicates Z: 16 20.458 2.221 1.034 0.667 0.800 0.533 CB 1.253 16 residues pruned to eliminate duplicates Z: 13 26.193 2.184 0.545 0.901 1.000 0.917 CA 1.599 13 residues pruned to eliminate duplicates Z: 15 31.087 2.371 0.686 0.813 1.000 0.714 CA 1.582 15 residues pruned to eliminate duplicates Z: 13 16.319 1.935 0.648 0.757 0.833 0.583 CB 1.411 13 residues pruned to eliminate duplicates Z: 18 39.133 2.229 0.903 0.838 0.941 0.824 CB 1.776 18 residues pruned to eliminate duplicates Z: 22 27.344 1.941 0.756 0.885 0.952 0.667 CA 1.327 19 residues pruned to eliminate duplicates Z: 14 12.082 2.079 0.388 0.269 1.000 0.462 CB 1.510 14 residues pruned to eliminate duplicates Z: 104 46.569 2.151 0.686 0.436 0.913 0.583 CB 1.482 104 residues pruned to eliminate duplicates Z: 14 29.517 2.126 0.894 0.861 1.000 0.923 CA 1.494 14 residues pruned to eliminate duplicates Z: 14 20.918 2.085 0.430 0.890 1.000 0.846 CA 1.400 14 residues pruned to eliminate duplicates Z: 13 21.158 2.145 0.306 0.900 1.000 1.000 CA 1.557 13 residues pruned to eliminate duplicates Z: 20 37.203 2.066 0.896 0.857 0.947 0.632 CB 1.695 20 residues pruned to eliminate duplicates Z: 15 17.426 1.777 0.687 0.892 0.929 0.786 CB 1.201 15 residues pruned to eliminate duplicates Z: 54 42.154 2.189 0.839 0.466 0.925 0.679 CB 1.610 54 residues pruned to eliminate duplicates Z: 56 38.354 2.186 0.651 0.481 0.909 0.727 CB 1.606 56 residues pruned to eliminate duplicates Z: 14 19.389 1.900 0.826 0.609 1.000 0.846 CA 1.397 14 residues pruned to eliminate duplicates Z: 13 20.433 2.096 0.259 0.885 1.000 0.750 CA 1.613 13 residues pruned to eliminate duplicates Z: 128 63.104 2.207 0.760 0.487 0.945 0.646 CB 1.546 128 residues pruned to eliminate duplicates Z: 6 8.453 1.939 0.023 0.815 1.000 0.800 CB 1.449 6 residues pruned to eliminate duplicates Z: 101 45.046 2.145 0.689 0.418 0.910 0.590 CB 1.489 101 residues pruned to eliminate duplicates Z: 9 14.965 2.079 0.559 0.910 1.000 0.625 CB 1.157 9 residues pruned to eliminate duplicates Z: 20 24.696 1.979 0.627 0.907 0.947 0.684 CA 1.320 20 residues pruned to eliminate duplicates Z: 114 59.896 2.231 0.811 0.477 0.929 0.593 CB 1.536 114 residues pruned to eliminate duplicates Z: 19 39.419 2.141 0.836 0.852 1.000 0.667 CB 1.748 19 residues pruned to eliminate duplicates Z: 14 18.211 2.051 0.665 0.674 0.923 0.692 CB 1.365 14 residues pruned to eliminate duplicates Z: 7 10.520 2.045 0.095 0.800 1.000 0.667 CA 1.475 7 residues pruned to eliminate duplicates Z: 12 19.810 2.019 0.735 0.842 0.909 0.727 CA 1.398 12 residues pruned to eliminate duplicates Z: 7 6.531 1.604 0.219 0.843 1.000 0.667 CA 1.015 7 residues pruned to eliminate duplicates Z: 9 14.445 1.825 0.489 0.856 1.000 0.625 CA 1.387 9 residues pruned to eliminate duplicates Z: 13 21.503 2.085 0.375 0.873 1.000 0.833 CB 1.577 13 residues pruned to eliminate duplicates Z: 19 25.632 2.011 0.597 0.893 1.000 0.722 CA 1.350 19 residues pruned to eliminate duplicates Z: 22 29.465 2.036 0.914 0.849 0.857 0.524 CA 1.427 22 residues pruned to eliminate duplicates Z: 14 25.366 2.098 0.794 0.871 0.923 0.846 CA 1.477 14 residues pruned to eliminate duplicates Z: 81 40.769 2.078 0.709 0.576 0.887 0.538 CB 1.344 81 residues pruned to eliminate duplicates Z: 15 34.831 2.355 0.829 0.888 0.929 0.643 CB 1.677 15 residues pruned to eliminate duplicates Z: 19 30.789 2.029 0.910 0.887 0.944 0.778 CA 1.430 19 residues pruned to eliminate duplicates Z: 11 15.180 1.928 0.722 0.766 1.000 0.900 CB 1.142 11 residues pruned to eliminate duplicates Z: 131 59.816 2.211 0.725 0.481 0.923 0.592 CB 1.519 131 residues pruned to eliminate duplicates Z: 84 47.051 2.192 0.661 0.446 0.964 0.602 CB 1.555 84 residues pruned to eliminate duplicates Z: 35 37.049 2.178 0.842 0.606 0.912 0.618 CB 1.571 35 residues pruned to eliminate duplicates Z: 10 29.894 2.186 0.847 0.897 1.000 1.000 CB 1.766 10 residues pruned to eliminate duplicates Z: 59 31.030 2.063 0.692 0.465 0.879 0.586 CB 1.376 59 residues pruned to eliminate duplicates Z: 14 23.564 2.078 0.485 0.903 1.000 0.846 CA 1.510 14 residues pruned to eliminate duplicates Z: 21 33.444 2.019 0.891 0.752 0.950 0.600 CB 1.647 21 residues pruned to eliminate duplicates Z: 21 29.528 1.970 0.909 0.885 0.900 0.650 CA 1.408 21 residues pruned to eliminate duplicates Z: 12 13.269 2.045 0.681 0.421 0.909 0.545 CB 1.389 12 residues pruned to eliminate duplicates Z: 12 19.798 2.026 0.674 0.780 0.909 0.818 CA 1.513 12 residues pruned to eliminate duplicates Z: 12 21.708 2.126 0.841 0.850 0.818 0.636 CB 1.514 12 residues pruned to eliminate duplicates Z: 10 23.103 2.035 0.678 0.918 1.000 0.333 CB 1.590 10 residues pruned to eliminate duplicates Z: 19 39.028 2.161 0.883 0.846 0.944 0.667 CA 1.778 19 residues pruned to eliminate duplicates Z: 13 27.803 1.993 0.874 0.903 1.000 0.833 CA 1.531 13 residues pruned to eliminate duplicates Z: 33 21.296 2.110 0.711 0.402 0.812 0.531 CB 1.423 33 residues pruned to eliminate duplicates Z: 19 32.002 2.019 0.984 0.916 0.944 0.444 CA 1.408 19 residues pruned to eliminate duplicates Z: 31 28.228 2.130 0.906 0.488 0.900 0.633 CB 1.428 31 residues pruned to eliminate duplicates Z: 9 15.875 1.884 0.555 0.754 1.000 0.625 CB 1.528 9 residues pruned to eliminate duplicates Z: 19 27.739 2.063 0.965 0.888 0.833 0.556 CA 1.394 19 residues pruned to eliminate duplicates Z: 20 31.719 2.214 0.979 0.574 0.895 0.737 CA 1.728 20 residues pruned to eliminate duplicates Z: 19 26.006 2.050 0.834 0.848 0.889 0.444 CA 1.360 19 residues pruned to eliminate duplicates Z: 16 32.712 2.219 0.919 0.820 0.933 0.600 CB 1.611 16 residues pruned to eliminate duplicates Z: 38 25.190 2.142 0.695 0.406 0.919 0.595 CB 1.370 38 residues pruned to eliminate duplicates Z: 21 30.506 2.032 0.755 0.768 0.950 0.500 CB 1.588 21 residues pruned to eliminate duplicates Z: 35 30.402 2.087 0.794 0.692 0.824 0.471 CB 1.419 35 residues pruned to eliminate duplicates Z: 14 21.927 2.025 0.415 0.916 1.000 0.692 CA 1.498 14 residues pruned to eliminate duplicates Z: 19 36.745 2.159 0.755 0.812 1.000 0.722 CB 1.742 19 residues pruned to eliminate duplicates Z: 11 17.797 2.158 0.339 0.832 1.000 0.800 CB 1.463 11 residues pruned to eliminate duplicates Z: 18 21.487 2.044 0.774 0.694 0.941 0.471 CB 1.278 18 residues pruned to eliminate duplicates Z: 38 42.337 2.212 0.797 0.620 0.973 0.676 CB 1.608 38 residues pruned to eliminate duplicates Z: 112 46.018 2.165 0.704 0.368 0.919 0.559 CB 1.484 112 residues pruned to eliminate duplicates Z: 37 27.962 2.157 0.686 0.472 0.861 0.528 CB 1.532 37 residues pruned to eliminate duplicates Z: 37 31.454 2.118 0.750 0.456 0.917 0.528 CA 1.615 37 residues pruned to eliminate duplicates Z: 13 17.738 1.940 0.463 0.843 1.000 0.500 CA 1.343 13 residues pruned to eliminate duplicates Z: 16 29.645 2.282 0.724 0.743 1.000 0.600 CB 1.565 16 residues pruned to eliminate duplicates Z: 64 36.164 2.134 0.707 0.398 0.952 0.524 CB 1.462 64 residues pruned to eliminate duplicates Z: 14 29.848 2.299 0.672 0.873 1.000 0.692 CB 1.569 14 residues pruned to eliminate duplicates Z: 11 36.268 2.246 1.173 0.935 1.000 0.800 CB 1.637 11 residues pruned to eliminate duplicates Z: 30 41.697 2.318 0.855 0.691 0.966 0.759 CB 1.566 30 residues pruned to eliminate duplicates Z: 24 21.370 1.884 0.346 0.847 1.000 0.652 CA 1.304 23 residues pruned to eliminate duplicates Z: 8 14.663 2.269 0.714 0.899 1.000 0.857 CB 1.019 8 residues pruned to eliminate duplicates Z: 11 19.420 1.991 0.675 0.889 1.000 0.700 CA 1.326 11 residues pruned to eliminate duplicates Z: 19 41.917 2.152 1.033 0.832 1.000 0.722 CB 1.696 19 residues pruned to eliminate duplicates Z: 52 32.803 2.107 0.806 0.524 0.882 0.627 CB 1.336 52 residues pruned to eliminate duplicates Z: 83 44.023 2.187 0.634 0.432 0.951 0.634 CB 1.535 83 residues pruned to eliminate duplicates Z: 44 25.766 2.037 0.669 0.453 0.860 0.628 CB 1.409 44 residues pruned to eliminate duplicates Z: 35 29.649 2.155 0.878 0.432 0.971 0.706 CB 1.389 36 residues pruned to eliminate duplicates Z: 21 25.664 1.890 0.674 0.881 1.000 0.650 CA 1.314 21 residues pruned to eliminate duplicates Z: 14 25.963 2.022 0.783 0.905 0.923 0.692 CA 1.540 14 residues pruned to eliminate duplicates Z: 18 9.244 1.817 0.351 0.339 0.882 0.471 CB 1.233 18 residues pruned to eliminate duplicates Z: 9 11.834 2.014 0.699 0.792 0.875 0.875 CB 1.081 9 residues pruned to eliminate duplicates Z: 14 23.710 1.983 0.703 0.899 0.923 0.769 CA 1.508 14 residues pruned to eliminate duplicates Z: 7 13.613 2.037 0.343 0.869 1.000 0.833 CB 1.484 7 residues pruned to eliminate duplicates Z: 12 20.749 2.183 0.491 0.845 0.909 0.727 CB 1.573 12 residues pruned to eliminate duplicates Z: 20 14.958 2.075 0.860 0.383 0.737 0.579 CB 1.367 20 residues pruned to eliminate duplicates Z: 24 25.549 2.270 0.857 0.502 0.870 0.609 CB 1.451 24 residues pruned to eliminate duplicates Z: 14 11.023 2.059 0.380 0.413 0.769 0.538 CB 1.532 14 residues pruned to eliminate duplicates Z: 25 21.365 2.143 0.716 0.436 0.875 0.667 CB 1.448 25 residues pruned to eliminate duplicates Z: 38 27.648 2.041 0.678 0.550 0.919 0.514 CB 1.376 38 residues pruned to eliminate duplicates Z: 13 5.371 1.828 0.262 0.368 0.667 0.583 CB 1.162 13 residues pruned to eliminate duplicates Z: 8 3.882 1.730 0.717 0.307 0.714 0.429 CB 0.857 Z: 21 25.822 1.941 0.634 0.889 1.000 0.700 CA 1.310 21 residues pruned to eliminate duplicates Z: 16 31.832 2.030 0.917 0.934 1.000 0.400 CA 1.472 16 residues pruned to eliminate duplicates Z: 45 39.574 2.176 0.705 0.543 0.955 0.727 CB 1.615 45 residues pruned to eliminate duplicates Z: 10 16.235 2.148 0.733 0.844 0.889 0.667 CB 1.217 10 residues pruned to eliminate duplicates Z: 21 22.524 1.920 0.586 0.895 0.950 0.800 CA 1.248 21 residues pruned to eliminate duplicates Z: 26 31.214 2.144 1.002 0.535 0.920 0.760 CB 1.527 26 residues pruned to eliminate duplicates Z: 15 27.214 2.109 0.916 0.806 0.929 0.643 CA 1.484 15 residues pruned to eliminate duplicates Z: 26 10.751 1.987 0.508 0.407 0.760 0.600 CB 1.041 26 residues pruned to eliminate duplicates Z: 20 32.033 2.126 0.992 0.669 0.947 0.684 CA 1.567 20 residues pruned to eliminate duplicates Z: 63 40.533 2.145 0.756 0.478 0.919 0.661 CB 1.520 63 residues pruned to eliminate duplicates Z: 31 31.485 2.138 0.883 0.531 0.900 0.633 CB 1.538 31 residues pruned to eliminate duplicates Z: 21 25.646 2.023 0.677 0.763 0.850 0.400 CB 1.574 21 residues pruned to eliminate duplicates Z: 14 19.666 1.906 0.562 0.882 0.923 0.538 CB 1.436 14 residues pruned to eliminate duplicates Z: 7 6.612 1.769 0.404 0.697 0.667 0.333 CB 1.362 7 residues pruned to eliminate duplicates Z: 175 70.662 2.209 0.741 0.472 0.920 0.621 CB 1.559 175 residues pruned to eliminate duplicates Z: 17 18.286 2.084 0.846 0.432 0.875 0.750 CB 1.457 17 residues pruned to eliminate duplicates Z: 50 29.024 2.070 0.690 0.438 0.898 0.592 CB 1.408 50 residues pruned to eliminate duplicates Z: 18 31.369 2.037 0.807 0.945 1.000 0.765 CA 1.431 18 residues pruned to eliminate duplicates Z: 33 24.988 2.088 0.631 0.458 0.906 0.656 CB 1.495 33 residues pruned to eliminate duplicates Z: 9 9.414 1.667 0.279 0.791 1.000 0.375 CB 1.209 9 residues pruned to eliminate duplicates Z: 22 28.808 2.005 0.831 0.871 0.905 0.524 CA 1.380 22 residues pruned to eliminate duplicates Z: 81 47.744 2.201 0.734 0.438 0.963 0.625 CB 1.550 81 residues pruned to eliminate duplicates Z: 7 9.911 1.693 0.808 0.779 1.000 1.000 N 1.034 Z: 10 3.774 1.744 0.147 0.298 0.667 0.333 CB 1.183 Z: 28 32.218 2.206 0.829 0.534 0.889 0.593 CB 1.672 28 residues pruned to eliminate duplicates Z: 63 44.008 2.151 0.854 0.511 0.919 0.661 CB 1.508 63 residues pruned to eliminate duplicates Z: 8 3.670 1.317 0.327 0.341 0.857 0.571 N 1.100 Z: 37 23.730 2.145 0.676 0.356 0.944 0.556 CB 1.361 37 residues pruned to eliminate duplicates Z: 15 18.706 1.891 0.482 0.870 0.929 0.643 CB 1.403 15 residues pruned to eliminate duplicates Z: 10 24.611 2.052 1.126 0.871 1.000 0.889 CB 1.372 10 residues pruned to eliminate duplicates Z: 14 12.508 1.963 0.720 0.471 0.769 0.385 CB 1.376 14 residues pruned to eliminate duplicates Z: 11 22.772 2.099 0.657 0.858 1.000 0.700 CB 1.525 11 residues pruned to eliminate duplicates Z: 15 36.261 2.348 0.952 0.873 1.000 0.429 CB 1.541 15 residues pruned to eliminate duplicates Z: 6 4.601 1.886 -0.310 0.696 1.000 0.600 CB 1.321 Z: 8 16.064 2.114 0.547 0.882 1.000 0.857 CB 1.343 8 residues pruned to eliminate duplicates Z: 31 32.087 2.132 0.824 0.516 0.933 0.567 CA 1.588 31 residues pruned to eliminate duplicates Z: 14 29.262 2.130 0.883 0.875 1.000 0.692 CA 1.471 14 residues pruned to eliminate duplicates Z: 68 50.150 2.296 0.800 0.539 0.896 0.627 CB 1.594 68 residues pruned to eliminate duplicates Z: 6 4.780 1.752 0.286 0.652 0.800 0.600 CB 1.029 6 residues pruned to eliminate duplicates Z: 15 16.339 1.795 0.514 0.857 0.929 0.643 CB 1.276 15 residues pruned to eliminate duplicates Z: 9 6.944 1.742 0.909 0.410 0.750 0.500 N 1.082 Z: 34 30.571 2.103 0.704 0.539 0.909 0.606 CB 1.573 34 residues pruned to eliminate duplicates Z: 46 19.996 1.950 0.530 0.387 0.867 0.467 CB 1.300 46 residues pruned to eliminate duplicates Z: 46 36.437 2.135 0.718 0.483 0.933 0.644 CB 1.614 46 residues pruned to eliminate duplicates Z: 38 22.225 2.017 0.683 0.386 0.865 0.568 CB 1.404 38 residues pruned to eliminate duplicates Z: 39 37.746 2.153 0.814 0.528 0.921 0.526 CB 1.655 70 residues pruned to eliminate duplicates Z: 13 15.953 2.202 0.591 0.351 1.000 0.667 CB 1.544 13 residues pruned to eliminate duplicates Z: 32 24.109 2.065 0.945 0.466 0.806 0.645 CB 1.384 32 residues pruned to eliminate duplicates Z: 12 11.361 1.719 0.713 0.584 0.909 0.727 CB 1.181 Z: 6 5.227 1.302 0.875 0.697 0.800 0.400 CA 1.000 6 residues pruned to eliminate duplicates Z: 17 29.306 1.931 0.941 0.939 1.000 0.500 CA 1.359 17 residues pruned to eliminate duplicates Z: 11 7.294 1.930 0.655 0.470 0.600 0.500 CB 1.241 11 residues pruned to eliminate duplicates Z: 8 7.075 1.718 0.100 0.680 1.000 0.714 CB 1.199 10 residues pruned to eliminate duplicates Z: 31 21.373 2.079 0.705 0.451 0.800 0.533 CB 1.447 31 residues pruned to eliminate duplicates Z: 6 4.554 1.634 0.046 0.593 1.000 0.600 CA 1.090 6 residues pruned to eliminate duplicates Z: 38 25.429 2.047 0.661 0.489 0.892 0.514 CB 1.394 38 residues pruned to eliminate duplicates Z: 37 25.163 2.071 0.666 0.453 0.861 0.583 CB 1.481 37 residues pruned to eliminate duplicates Z: 51 38.347 2.156 0.705 0.494 0.920 0.720 CB 1.615 51 residues pruned to eliminate duplicates Z: 8 4.493 1.717 -0.073 0.657 0.857 0.714 CB 1.076 Z: 96 44.742 2.194 0.708 0.425 0.916 0.663 CB 1.446 96 residues pruned to eliminate duplicates Z: 100 42.030 2.086 0.723 0.517 0.859 0.535 CB 1.346 100 residues pruned to eliminate duplicates Z: 13 15.257 2.143 0.922 0.335 0.833 0.667 CB 1.537 13 residues pruned to eliminate duplicates Z: 7 3.911 1.916 -0.261 0.556 0.833 0.667 CB 1.281 Z: 13 23.726 2.134 0.685 0.845 1.000 0.917 CB 1.416 13 residues pruned to eliminate duplicates Z: 11 8.628 1.783 0.646 0.532 0.800 0.500 CB 1.126 11 residues pruned to eliminate duplicates Z: 11 23.683 2.100 0.489 0.884 1.000 0.800 CB 1.730 11 residues pruned to eliminate duplicates Z: 20 19.731 2.068 0.632 0.489 0.947 0.526 CB 1.431 20 residues pruned to eliminate duplicates Z: 10 10.788 1.657 0.866 0.545 0.889 0.556 CB 1.253 Z: 29 26.035 2.097 0.846 0.495 0.821 0.607 CB 1.555 29 residues pruned to eliminate duplicates Z: 15 33.021 2.313 0.734 0.806 1.000 0.429 CB 1.684 15 residues pruned to eliminate duplicates Z: 85 32.098 2.084 0.478 0.458 0.893 0.631 CB 1.330 85 residues pruned to eliminate duplicates Z: 63 40.647 2.124 0.758 0.482 0.919 0.629 CB 1.530 63 residues pruned to eliminate duplicates Z: 81 46.507 2.190 0.691 0.437 0.975 0.625 CB 1.537 81 residues pruned to eliminate duplicates 6 0.485 1.227 0.819 0.483 1.000 0.800 CB 0.099 ? Z: 6 3.624 1.524 0.369 0.481 0.800 0.600 N 0.990 Z: 6 6.504 1.595 0.687 0.552 1.000 1.000 CB 1.028 6 residues pruned to eliminate duplicates Z: 60 23.548 2.100 0.573 0.330 0.831 0.525 CB 1.347 60 residues pruned to eliminate duplicates Z: 6 5.744 1.705 0.749 0.481 0.800 0.800 CB 1.098 Z: 13 18.641 1.994 0.564 0.825 0.917 0.667 CB 1.420 13 residues pruned to eliminate duplicates Z: 6 4.044 1.633 0.409 0.417 0.800 0.600 N 1.071 Z: 39 23.253 2.100 0.647 0.362 0.921 0.658 CB 1.374 39 residues pruned to eliminate duplicates Z: 23 27.621 2.132 0.913 0.488 0.955 0.636 CB 1.532 23 residues pruned to eliminate duplicates Z: 41 20.683 1.968 0.600 0.484 0.875 0.550 CB 1.205 41 residues pruned to eliminate duplicates Z: 22 29.196 2.269 0.734 0.638 0.905 0.524 CB 1.572 22 residues pruned to eliminate duplicates Z: 26 27.873 2.109 0.804 0.533 0.960 0.680 CB 1.477 26 residues pruned to eliminate duplicates Z: 19 34.777 2.115 0.764 0.848 0.944 0.889 CB 1.726 19 residues pruned to eliminate duplicates Z: 24 16.655 1.990 0.675 0.358 0.870 0.522 CB 1.396 24 residues pruned to eliminate duplicates Z: 6 4.736 1.816 -0.208 0.849 1.000 1.000 CB 1.092 6 residues pruned to eliminate duplicates Z: 92 39.834 2.095 0.709 0.435 0.879 0.604 CB 1.419 92 residues pruned to eliminate duplicates Z: 14 23.222 2.018 0.568 0.868 1.000 0.846 CB 1.488 14 residues pruned to eliminate duplicates Z: 8 15.378 2.059 0.553 0.869 0.857 0.429 CB 1.549 8 residues pruned to eliminate duplicates Z: 25 17.366 2.021 0.688 0.329 0.958 0.500 CB 1.308 25 residues pruned to eliminate duplicates Z: 72 38.802 2.099 0.717 0.445 0.873 0.592 CB 1.548 72 residues pruned to eliminate duplicates Z: 9 2.076 1.334 0.211 0.401 0.625 0.625 CB 0.807 Z: 127 57.955 2.173 0.712 0.452 0.952 0.603 CB 1.530 127 residues pruned to eliminate duplicates Z: 101 47.557 2.160 0.726 0.428 0.910 0.600 CB 1.509 101 residues pruned to eliminate duplicates Z: 6 4.879 1.735 -0.283 0.648 1.000 0.400 CB 1.528 Z: 23 21.122 2.081 0.769 0.521 0.955 0.727 CB 1.255 23 residues pruned to eliminate duplicates Z: 9 8.402 1.886 0.188 0.747 0.875 0.375 CB 1.215 9 residues pruned to eliminate duplicates Z: 32 30.172 2.100 0.744 0.488 0.935 0.613 CB 1.601 32 residues pruned to eliminate duplicates Z: 7 2.205 1.211 0.600 0.278 0.667 0.333 C 0.895 Z: 22 22.224 1.976 0.517 0.835 0.905 0.857 CA 1.340 22 residues pruned to eliminate duplicates Z: 10 5.478 1.923 -0.050 0.552 0.778 0.667 CB 1.221 7 residues pruned to eliminate duplicates Z: 7 4.091 1.637 -0.236 0.675 1.000 0.500 CB 1.136 Z: 13 23.241 2.034 0.742 0.942 0.917 0.333 CB 1.433 13 residues pruned to eliminate duplicates Z: 22 29.747 2.093 0.772 0.624 1.000 0.667 CB 1.557 22 residues pruned to eliminate duplicates Z: 13 9.417 1.998 0.836 0.347 0.750 0.417 CB 1.166 13 residues pruned to eliminate duplicates Z: 39 24.596 2.014 0.831 0.420 0.895 0.526 CB 1.315 39 residues pruned to eliminate duplicates Z: 7 5.423 1.608 0.529 0.395 0.833 0.333 C 1.208 Z: 43 36.933 2.128 0.732 0.558 0.976 0.643 CB 1.497 43 residues pruned to eliminate duplicates Z: 24 36.356 2.112 0.984 0.619 1.000 0.652 CB 1.616 24 residues pruned to eliminate duplicates Z: 11 19.768 2.140 0.659 0.838 0.900 0.600 CB 1.462 11 residues pruned to eliminate duplicates Z: 8 14.670 2.023 0.763 0.820 0.857 0.714 CA 1.373 8 residues pruned to eliminate duplicates Z: 38 24.004 2.080 0.818 0.413 0.811 0.486 CB 1.409 38 residues pruned to eliminate duplicates Z: 13 14.127 1.974 0.651 0.378 1.000 0.750 CB 1.426 13 residues pruned to eliminate duplicates Z: 13 7.507 1.884 0.402 0.198 0.833 0.583 CB 1.410 13 residues pruned to eliminate duplicates Z: 8 7.311 1.993 0.355 0.266 1.000 0.857 CA 1.336 8 residues pruned to eliminate duplicates Z: 6 4.802 1.238 0.490 0.797 1.000 1.000 N 0.897 6 residues pruned to eliminate duplicates Z: 7 2.474 1.415 0.499 0.249 0.667 0.333 C 0.953 7 residues pruned to eliminate duplicates Z: 7 3.979 1.551 0.203 0.382 1.000 0.500 CB 0.988 Z: 7 5.358 1.514 0.463 0.718 0.833 0.667 CB 0.973 Z: 29 29.350 2.157 0.779 0.512 0.893 0.607 CA 1.601 29 residues pruned to eliminate duplicates Z: 16 11.042 1.915 0.301 0.429 0.867 0.267 CB 1.421 24 residues pruned to eliminate duplicates Z: 126 58.510 2.187 0.738 0.473 0.912 0.584 CB 1.551 115 residues pruned to eliminate duplicates Z: 14 6.997 1.638 0.475 0.339 0.846 0.692 CB 1.131 14 residues pruned to eliminate duplicates Z: 7 7.049 1.782 0.227 0.624 1.000 0.667 CB 1.171 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 11 11.288 1.990 0.596 0.739 0.900 0.600 CB 1.008 Z: 11 11.849 1.919 0.871 0.908 0.900 0.700 CB 0.823 11 residues pruned to eliminate duplicates Z: 11 17.407 1.988 0.804 0.763 0.900 0.300 CB 1.350 11 residues pruned to eliminate duplicates Z: 10 20.886 2.037 0.726 0.864 1.000 0.444 CB 1.451 10 residues pruned to eliminate duplicates Z: 16 25.309 2.246 0.919 0.659 1.000 0.600 CB 1.309 21 residues pruned to eliminate duplicates Z: 9 21.593 2.248 0.876 0.892 1.000 0.750 CB 1.300 9 residues pruned to eliminate duplicates Z: 16 24.940 2.255 0.972 0.677 0.933 0.800 CB 1.319 16 residues pruned to eliminate duplicates Z: 16 26.915 2.168 1.090 0.702 0.933 0.600 CB 1.367 16 residues pruned to eliminate duplicates Z: 12 18.603 2.087 1.046 0.665 1.000 0.455 CB 1.127 12 residues pruned to eliminate duplicates Z: 11 20.461 2.330 0.908 0.698 1.000 0.500 CB 1.215 11 residues pruned to eliminate duplicates Z: 16 26.569 2.247 0.959 0.699 1.000 0.733 CB 1.300 17 residues pruned to eliminate duplicates Z: 11 6.818 1.530 1.030 0.430 0.800 0.400 CA 0.933 11 residues pruned to eliminate duplicates Z: 50 47.369 2.213 0.784 0.645 0.959 0.571 CB 1.561 65 residues pruned to eliminate duplicates Z: 182 74.032 2.198 0.747 0.498 0.945 0.586 CB 1.519 118 residues pruned to eliminate duplicates Z: 21 32.077 2.133 0.723 0.732 0.950 0.550 CB 1.667 21 residues pruned to eliminate duplicates Z: 190 74.015 2.211 0.772 0.486 0.905 0.577 CB 1.540 182 residues pruned to eliminate duplicates Z: 17 36.140 2.234 1.049 0.828 0.875 0.375 CB 1.699 17 residues pruned to eliminate duplicates Z: 42 39.269 2.147 0.857 0.613 0.902 0.585 CB 1.531 42 residues pruned to eliminate duplicates Z: 170 67.940 2.192 0.736 0.479 0.917 0.538 CB 1.530 170 residues pruned to eliminate duplicates Z: 42 41.530 2.163 0.883 0.638 0.878 0.634 CB 1.594 42 residues pruned to eliminate duplicates Z: 43 35.388 2.086 0.887 0.573 0.905 0.500 CB 1.429 43 residues pruned to eliminate duplicates Z: 42 42.146 2.171 0.952 0.635 0.854 0.659 CB 1.603 42 residues pruned to eliminate duplicates Z: 31 27.902 2.015 0.811 0.566 0.833 0.433 CB 1.571 31 residues pruned to eliminate duplicates Z: 27 31.676 2.142 0.699 0.632 0.885 0.731 CB 1.705 27 residues pruned to eliminate duplicates Z: 26 32.742 2.125 0.840 0.596 0.920 0.640 CB 1.662 26 residues pruned to eliminate duplicates Z: 34 35.309 2.205 0.688 0.587 0.970 0.485 CB 1.567 34 residues pruned to eliminate duplicates Z: 28 30.447 2.093 0.768 0.574 0.889 0.593 CB 1.658 28 residues pruned to eliminate duplicates Z: 33 41.257 2.267 0.634 0.678 0.969 0.625 CB 1.725 33 residues pruned to eliminate duplicates Z: 46 34.921 2.162 0.685 0.497 0.911 0.644 CB 1.573 46 residues pruned to eliminate duplicates Z: 173 72.030 2.223 0.724 0.483 0.942 0.593 CB 1.547 173 residues pruned to eliminate duplicates Z: 34 42.346 2.201 0.805 0.609 1.000 0.667 CB 1.672 34 residues pruned to eliminate duplicates Z: 85 54.208 2.258 0.812 0.537 0.929 0.583 CB 1.500 85 residues pruned to eliminate duplicates Z: 49 50.142 2.264 0.928 0.653 0.958 0.688 CB 1.500 49 residues pruned to eliminate duplicates Z: 34 42.541 2.262 0.726 0.647 0.970 0.667 CB 1.705 34 residues pruned to eliminate duplicates Z: 45 41.371 2.220 0.838 0.527 0.909 0.682 CB 1.637 45 residues pruned to eliminate duplicates Z: 164 67.372 2.210 0.709 0.479 0.914 0.583 CB 1.561 164 residues pruned to eliminate duplicates Z: 174 65.025 2.189 0.671 0.475 0.925 0.601 CB 1.499 174 residues pruned to eliminate duplicates Z: 77 51.580 2.237 0.782 0.538 0.895 0.618 CB 1.598 77 residues pruned to eliminate duplicates Z: 50 48.543 2.230 0.840 0.629 0.918 0.673 CB 1.631 50 residues pruned to eliminate duplicates Z: 81 59.838 2.256 0.926 0.557 0.938 0.575 CB 1.555 81 residues pruned to eliminate duplicates Z: 163 67.641 2.175 0.711 0.463 0.944 0.568 CB 1.571 163 residues pruned to eliminate duplicates Z: 34 42.115 2.207 0.772 0.648 0.939 0.727 CB 1.739 34 residues pruned to eliminate duplicates Z: 136 53.872 2.155 0.665 0.433 0.904 0.578 CB 1.533 136 residues pruned to eliminate duplicates Z: 173 64.677 2.190 0.734 0.468 0.890 0.558 CB 1.509 173 residues pruned to eliminate duplicates Z: 190 74.552 2.214 0.787 0.494 0.910 0.608 CB 1.515 190 residues pruned to eliminate duplicates Z: 65 45.667 2.202 0.873 0.514 0.891 0.625 CB 1.532 65 residues pruned to eliminate duplicates Z: 173 73.057 2.226 0.807 0.491 0.907 0.593 CB 1.540 173 residues pruned to eliminate duplicates Z: 175 72.282 2.213 0.797 0.483 0.931 0.575 CB 1.505 175 residues pruned to eliminate duplicates Z: 158 71.314 2.218 0.807 0.487 0.943 0.573 CB 1.526 158 residues pruned to eliminate duplicates Z: 29 22.380 2.118 0.786 0.362 0.893 0.536 CB 1.453 29 residues pruned to eliminate duplicates Z: 13 5.194 1.864 0.496 0.106 0.667 0.417 CB 1.330 13 residues pruned to eliminate duplicates Z: 51 35.979 2.154 0.864 0.468 0.820 0.600 CB 1.596 51 residues pruned to eliminate duplicates Z: 54 39.175 2.152 0.796 0.467 0.906 0.585 CB 1.589 54 residues pruned to eliminate duplicates Z: 140 61.165 2.207 0.765 0.444 0.928 0.568 CB 1.520 140 residues pruned to eliminate duplicates Z: 158 69.419 2.226 0.724 0.480 0.930 0.624 CB 1.585 158 residues pruned to eliminate duplicates Z: 75 42.900 2.185 0.762 0.477 0.878 0.541 CB 1.509 75 residues pruned to eliminate duplicates Z: 117 53.537 2.219 0.651 0.453 0.922 0.534 CB 1.543 117 residues pruned to eliminate duplicates Z: 173 72.663 2.221 0.803 0.504 0.919 0.651 CB 1.501 173 residues pruned to eliminate duplicates Z: 192 73.480 2.196 0.758 0.486 0.921 0.618 CB 1.516 192 residues pruned to eliminate duplicates Z: 145 58.866 2.199 0.746 0.436 0.917 0.590 CB 1.489 145 residues pruned to eliminate duplicates Z: 31 40.429 2.323 0.868 0.619 0.967 0.767 CB 1.572 31 residues pruned to eliminate duplicates Z: 177 68.069 2.194 0.742 0.474 0.903 0.608 CB 1.526 177 residues pruned to eliminate duplicates Z: 165 72.658 2.222 0.774 0.491 0.945 0.616 CB 1.537 165 residues pruned to eliminate duplicates Z: 80 50.058 2.239 0.779 0.519 0.924 0.620 CB 1.501 80 residues pruned to eliminate duplicates Z: 112 58.677 2.236 0.714 0.482 0.937 0.613 CB 1.579 112 residues pruned to eliminate duplicates Z: 114 54.831 2.213 0.713 0.465 0.920 0.549 CB 1.532 114 residues pruned to eliminate duplicates Z: 59 37.073 2.246 0.712 0.488 0.879 0.534 CB 1.457 59 residues pruned to eliminate duplicates Z: 116 53.920 2.207 0.688 0.467 0.904 0.583 CB 1.544 116 residues pruned to eliminate duplicates Z: 31 37.742 2.339 0.863 0.637 0.900 0.667 CB 1.545 31 residues pruned to eliminate duplicates Z: 132 59.941 2.195 0.771 0.461 0.931 0.603 CB 1.505 132 residues pruned to eliminate duplicates Z: 156 62.349 2.200 0.767 0.451 0.903 0.594 CB 1.500 156 residues pruned to eliminate duplicates Z: 133 59.068 2.207 0.726 0.465 0.924 0.583 CB 1.513 133 residues pruned to eliminate duplicates Z: 130 61.109 2.219 0.771 0.472 0.907 0.581 CB 1.553 130 residues pruned to eliminate duplicates Z: 121 52.848 2.194 0.701 0.460 0.900 0.592 CB 1.496 121 residues pruned to eliminate duplicates Z: 31 37.972 2.346 0.836 0.605 0.967 0.767 CB 1.506 31 residues pruned to eliminate duplicates Z: 125 56.887 2.205 0.714 0.460 0.903 0.581 CB 1.559 125 residues pruned to eliminate duplicates Z: 99 42.727 2.147 0.680 0.409 0.888 0.531 CB 1.482 99 residues pruned to eliminate duplicates Z: 103 50.896 2.174 0.623 0.516 0.902 0.598 CB 1.558 103 residues pruned to eliminate duplicates Z: 50 41.614 2.294 0.707 0.558 0.939 0.612 CB 1.528 50 residues pruned to eliminate duplicates Z: 36 36.730 2.296 0.800 0.558 0.914 0.657 CB 1.553 36 residues pruned to eliminate duplicates Z: 124 62.894 2.220 0.790 0.492 0.935 0.593 CB 1.539 124 residues pruned to eliminate duplicates Z: 124 53.531 2.202 0.717 0.444 0.894 0.610 CB 1.512 124 residues pruned to eliminate duplicates Z: 121 61.556 2.214 0.784 0.479 0.950 0.567 CB 1.529 121 residues pruned to eliminate duplicates Z: 174 70.219 2.205 0.731 0.493 0.925 0.595 CB 1.523 174 residues pruned to eliminate duplicates Z: 132 60.319 2.203 0.775 0.469 0.924 0.595 CB 1.506 132 residues pruned to eliminate duplicates Z: 134 53.219 2.175 0.664 0.436 0.910 0.617 CB 1.497 134 residues pruned to eliminate duplicates Z: 30 36.807 2.355 0.668 0.648 0.966 0.759 CB 1.570 30 residues pruned to eliminate duplicates Z: 104 46.201 2.168 0.603 0.439 0.913 0.583 CB 1.528 104 residues pruned to eliminate duplicates Z: 123 53.376 2.214 0.665 0.433 0.918 0.574 CB 1.531 123 residues pruned to eliminate duplicates Z: 103 48.936 2.149 0.668 0.441 0.961 0.539 CB 1.496 103 residues pruned to eliminate duplicates Z: 131 56.235 2.204 0.682 0.469 0.915 0.585 CB 1.500 131 residues pruned to eliminate duplicates Z: 82 43.060 2.177 0.741 0.422 0.901 0.556 CB 1.520 82 residues pruned to eliminate duplicates Z: 90 47.533 2.171 0.750 0.445 0.921 0.539 CB 1.523 90 residues pruned to eliminate duplicates Z: 91 43.227 2.113 0.722 0.396 0.922 0.600 CB 1.516 91 residues pruned to eliminate duplicates Z: 109 52.002 2.161 0.735 0.448 0.935 0.630 CB 1.505 109 residues pruned to eliminate duplicates Z: 98 48.489 2.179 0.724 0.435 0.928 0.588 CB 1.511 98 residues pruned to eliminate duplicates Z: 126 56.066 2.163 0.719 0.480 0.904 0.584 CB 1.522 126 residues pruned to eliminate duplicates Z: 142 58.773 2.209 0.731 0.447 0.908 0.582 CB 1.506 142 residues pruned to eliminate duplicates Z: 90 47.099 2.234 0.707 0.454 0.899 0.573 CB 1.527 90 residues pruned to eliminate duplicates Z: 91 46.613 2.205 0.734 0.440 0.933 0.533 CB 1.465 91 residues pruned to eliminate duplicates Z: 90 43.152 2.162 0.590 0.447 0.921 0.584 CB 1.526 90 residues pruned to eliminate duplicates Z: 113 57.507 2.221 0.755 0.474 0.938 0.634 CB 1.527 113 residues pruned to eliminate duplicates Z: 81 46.829 2.215 0.692 0.428 0.963 0.562 CB 1.564 81 residues pruned to eliminate duplicates Z: 31 19.792 2.129 0.725 0.362 0.867 0.533 CB 1.317 31 residues pruned to eliminate duplicates Z: 97 45.272 2.139 0.779 0.417 0.917 0.510 CB 1.445 97 residues pruned to eliminate duplicates Z: 32 26.637 2.184 0.709 0.423 0.968 0.548 CB 1.434 32 residues pruned to eliminate duplicates Z: 113 56.833 2.226 0.684 0.482 0.946 0.652 CB 1.540 113 residues pruned to eliminate duplicates Z: 84 44.963 2.167 0.669 0.434 0.952 0.627 CB 1.536 84 residues pruned to eliminate duplicates Z: 115 57.051 2.195 0.772 0.465 0.947 0.588 CB 1.501 115 residues pruned to eliminate duplicates Z: 140 61.557 2.186 0.750 0.469 0.942 0.612 CB 1.494 140 residues pruned to eliminate duplicates Z: 126 60.338 2.189 0.762 0.472 0.936 0.608 CB 1.538 126 residues pruned to eliminate duplicates Z: 91 44.072 2.153 0.698 0.419 0.922 0.622 CB 1.499 78 residues pruned to eliminate duplicates Z: 7 10.157 1.847 0.683 0.597 1.000 0.667 CA 1.216 7 residues pruned to eliminate duplicates Z: 56 40.849 2.173 0.708 0.464 0.964 0.655 CB 1.597 56 residues pruned to eliminate duplicates Z: 142 57.825 2.180 0.728 0.444 0.908 0.574 CB 1.509 142 residues pruned to eliminate duplicates Z: 142 57.351 2.195 0.733 0.435 0.901 0.667 CB 1.508 142 residues pruned to eliminate duplicates Z: 99 44.679 2.140 0.672 0.421 0.929 0.571 CB 1.474 99 residues pruned to eliminate duplicates Z: 114 56.526 2.215 0.711 0.467 0.947 0.619 CB 1.532 114 residues pruned to eliminate duplicates Z: 123 55.895 2.207 0.735 0.446 0.902 0.590 CB 1.549 123 residues pruned to eliminate duplicates Z: 85 42.514 2.169 0.686 0.417 0.905 0.595 CB 1.528 85 residues pruned to eliminate duplicates Z: 102 49.376 2.169 0.730 0.422 0.931 0.584 CB 1.526 102 residues pruned to eliminate duplicates Z: 106 52.680 2.164 0.728 0.459 0.933 0.590 CB 1.535 106 residues pruned to eliminate duplicates Z: 113 57.676 2.213 0.750 0.472 0.946 0.598 CB 1.530 113 residues pruned to eliminate duplicates Z: 57 37.704 2.138 0.685 0.457 0.929 0.589 CB 1.573 57 residues pruned to eliminate duplicates Z: 104 50.692 2.174 0.714 0.442 0.942 0.612 CB 1.511 104 residues pruned to eliminate duplicates Z: 113 48.336 2.168 0.724 0.408 0.911 0.562 CB 1.479 113 residues pruned to eliminate duplicates Z: 115 44.748 2.160 0.693 0.391 0.868 0.605 CB 1.481 115 residues pruned to eliminate duplicates Z: 85 45.349 2.182 0.717 0.420 0.929 0.631 CB 1.545 85 residues pruned to eliminate duplicates Z: 196 70.954 2.203 0.775 0.446 0.903 0.595 CB 1.521 196 residues pruned to eliminate duplicates Z: 157 68.637 2.214 0.758 0.470 0.955 0.615 CB 1.524 157 residues pruned to eliminate duplicates Z: 14 12.402 2.034 0.590 0.432 0.769 0.538 CA 1.484 14 residues pruned to eliminate duplicates Z: 86 43.643 2.190 0.698 0.411 0.906 0.553 CB 1.543 86 residues pruned to eliminate duplicates Z: 106 47.434 2.157 0.661 0.413 0.933 0.600 CB 1.517 106 residues pruned to eliminate duplicates Z: 138 58.713 2.201 0.754 0.450 0.912 0.577 CB 1.499 138 residues pruned to eliminate duplicates Z: 113 48.755 2.170 0.747 0.404 0.902 0.571 CB 1.490 113 residues pruned to eliminate duplicates Z: 103 47.455 2.157 0.713 0.427 0.892 0.588 CB 1.537 103 residues pruned to eliminate duplicates Z: 104 49.173 2.176 0.672 0.437 0.932 0.612 CB 1.525 104 residues pruned to eliminate duplicates Z: 116 47.976 2.149 0.760 0.403 0.904 0.600 CB 1.450 116 residues pruned to eliminate duplicates Z: 132 57.527 2.193 0.744 0.458 0.908 0.595 CB 1.511 132 residues pruned to eliminate duplicates Z: 86 44.536 2.158 0.731 0.408 0.929 0.565 CB 1.531 86 residues pruned to eliminate duplicates Z: 75 40.538 2.136 0.651 0.448 0.932 0.608 CB 1.512 75 residues pruned to eliminate duplicates Z: 104 46.053 2.150 0.698 0.432 0.893 0.602 CB 1.494 104 residues pruned to eliminate duplicates Z: 104 48.203 2.147 0.703 0.410 0.961 0.621 CB 1.486 104 residues pruned to eliminate duplicates Z: 101 48.037 2.171 0.678 0.419 0.940 0.610 CB 1.526 101 residues pruned to eliminate duplicates Z: 83 43.211 2.178 0.650 0.407 0.951 0.585 CB 1.539 83 residues pruned to eliminate duplicates Z: 110 53.910 2.227 0.803 0.439 0.881 0.624 CB 1.555 110 residues pruned to eliminate duplicates Z: 16 16.181 2.091 0.226 0.668 0.933 0.733 CB 1.495 16 residues pruned to eliminate duplicates Z: 84 46.203 2.197 0.703 0.423 0.940 0.578 CB 1.563 84 residues pruned to eliminate duplicates Z: 56 40.003 2.153 0.689 0.448 0.982 0.618 CB 1.593 56 residues pruned to eliminate duplicates Z: 67 32.954 2.071 0.594 0.407 0.909 0.545 CB 1.491 67 residues pruned to eliminate duplicates Z: 77 40.696 2.133 0.721 0.438 0.908 0.592 CB 1.493 77 residues pruned to eliminate duplicates Z: 84 44.376 2.175 0.774 0.399 0.916 0.627 CB 1.532 84 residues pruned to eliminate duplicates Z: 113 59.643 2.215 0.827 0.468 0.946 0.580 CB 1.521 113 residues pruned to eliminate duplicates Z: 101 51.503 2.166 0.780 0.433 0.950 0.630 CB 1.507 101 residues pruned to eliminate duplicates Z: 102 51.521 2.177 0.820 0.439 0.911 0.624 CB 1.512 102 residues pruned to eliminate duplicates Z: 61 35.186 2.119 0.678 0.411 0.917 0.567 CB 1.530 61 residues pruned to eliminate duplicates Z: 109 52.480 2.218 0.745 0.420 0.926 0.630 CB 1.532 109 residues pruned to eliminate duplicates Z: 40 37.890 2.160 0.939 0.502 0.897 0.590 CB 1.611 40 residues pruned to eliminate duplicates Z: 65 36.440 2.062 0.798 0.409 0.906 0.500 CB 1.493 65 residues pruned to eliminate duplicates Z: 113 45.076 2.160 0.750 0.398 0.857 0.536 CB 1.465 113 residues pruned to eliminate duplicates Z: 83 44.265 2.206 0.748 0.407 0.915 0.561 CB 1.529 83 residues pruned to eliminate duplicates Z: 101 50.130 2.175 0.769 0.430 0.920 0.630 CB 1.523 101 residues pruned to eliminate duplicates Z: 22 38.490 2.266 1.112 0.598 0.952 0.429 CB 1.679 22 residues pruned to eliminate duplicates Z: 103 45.765 2.139 0.777 0.417 0.873 0.569 CB 1.489 103 residues pruned to eliminate duplicates Z: 39 42.895 2.221 1.070 0.533 0.895 0.526 CB 1.638 39 residues pruned to eliminate duplicates Z: 102 44.903 2.161 0.820 0.370 0.901 0.525 CB 1.449 102 residues pruned to eliminate duplicates Z: 28 23.297 2.100 0.895 0.411 0.852 0.556 CB 1.452 28 residues pruned to eliminate duplicates Z: 95 49.576 2.144 0.845 0.408 0.957 0.553 CB 1.486 95 residues pruned to eliminate duplicates Z: 30 17.743 1.890 0.628 0.449 0.862 0.517 CB 1.309 30 residues pruned to eliminate duplicates Z: 14 19.120 2.146 0.729 0.669 0.846 0.692 CB 1.445 Z: 11 25.962 2.097 0.894 0.860 1.000 0.500 CB 1.521 14 residues pruned to eliminate duplicates Z: 14 22.645 2.024 0.540 0.871 1.000 0.769 CA 1.469 12 residues pruned to eliminate duplicates Z: 11 20.878 2.113 0.720 0.814 0.900 0.600 CB 1.537 11 residues pruned to eliminate duplicates Z: 146 59.283 2.177 0.783 0.438 0.910 0.600 CB 1.486 146 residues pruned to eliminate duplicates Z: 19 25.147 2.197 0.543 0.597 1.000 0.611 CB 1.593 19 residues pruned to eliminate duplicates Z: 19 28.958 2.196 0.841 0.631 0.944 0.722 CB 1.581 19 residues pruned to eliminate duplicates Z: 20 22.691 2.078 0.796 0.602 0.947 0.737 CB 1.336 33 residues pruned to eliminate duplicates Z: 20 30.261 2.165 0.793 0.627 1.000 0.789 CB 1.587 20 residues pruned to eliminate duplicates Z: 19 26.398 2.151 0.951 0.549 0.944 0.611 CA 1.497 19 residues pruned to eliminate duplicates Z: 21 23.635 2.078 0.858 0.611 0.950 0.600 CB 1.297 21 residues pruned to eliminate duplicates Z: 20 29.194 2.072 0.892 0.648 1.000 0.842 CA 1.488 20 residues pruned to eliminate duplicates Z: 32 25.288 2.124 0.920 0.383 0.871 0.581 CB 1.448 32 residues pruned to eliminate duplicates Z: 27 26.172 2.091 1.053 0.409 0.885 0.615 CB 1.486 27 residues pruned to eliminate duplicates Z: 26 29.658 2.143 0.817 0.525 0.960 0.560 CB 1.548 26 residues pruned to eliminate duplicates Z: 31 27.139 2.162 0.797 0.444 0.933 0.600 CB 1.447 31 residues pruned to eliminate duplicates Z: 31 28.415 2.164 0.809 0.457 0.933 0.600 CB 1.484 31 residues pruned to eliminate duplicates Z: 33 25.678 2.113 0.740 0.428 0.906 0.594 CB 1.468 33 residues pruned to eliminate duplicates Z: 7 6.399 1.782 0.490 0.245 1.000 0.667 CB 1.321 7 residues pruned to eliminate duplicates Z: 16 10.329 2.058 0.672 0.266 0.800 0.467 CB 1.264 16 residues pruned to eliminate duplicates Z: 48 32.349 2.108 0.790 0.422 0.915 0.574 CB 1.483 17 residues pruned to eliminate duplicates Z: 6 4.598 1.752 0.374 0.482 1.000 0.800 CA 0.871 6 residues pruned to eliminate duplicates Z: 48 31.552 2.140 0.788 0.418 0.894 0.489 CB 1.466 48 residues pruned to eliminate duplicates Z: 63 43.601 2.155 0.847 0.482 0.935 0.532 CB 1.515 64 residues pruned to eliminate duplicates 6 1.570 1.416 0.169 0.164 0.800 0.600 CB 0.798 ? Z: 6 8.482 1.771 0.742 0.464 1.000 0.600 CB 1.275 6 residues pruned to eliminate duplicates Z: 62 44.429 2.162 0.790 0.493 0.967 0.623 CB 1.531 62 residues pruned to eliminate duplicates Z: 7 6.107 1.845 0.828 0.361 0.833 0.500 CA 1.030 7 residues pruned to eliminate duplicates Z: 48 29.060 2.111 0.783 0.400 0.851 0.617 CB 1.471 48 residues pruned to eliminate duplicates Z: 47 29.188 2.098 0.719 0.432 0.913 0.500 CB 1.403 47 residues pruned to eliminate duplicates Z: 31 32.743 2.191 0.781 0.523 0.900 0.667 CA 1.664 31 residues pruned to eliminate duplicates Z: 19 27.322 2.177 1.016 0.523 0.889 0.611 CA 1.614 19 residues pruned to eliminate duplicates Z: 31 32.378 2.180 0.766 0.538 0.900 0.667 CA 1.644 31 residues pruned to eliminate duplicates Z: 65 40.027 2.096 0.813 0.477 0.906 0.547 CB 1.487 65 residues pruned to eliminate duplicates Z: 47 30.666 2.114 0.775 0.396 0.913 0.543 CB 1.472 47 residues pruned to eliminate duplicates Z: 31 31.312 2.128 0.945 0.518 0.867 0.600 CA 1.565 31 residues pruned to eliminate duplicates Z: 46 29.547 2.121 0.791 0.404 0.867 0.556 CB 1.480 46 residues pruned to eliminate duplicates Z: 47 27.583 2.080 0.830 0.386 0.870 0.522 CB 1.387 46 residues pruned to eliminate duplicates Z: 19 24.499 2.032 0.650 0.905 0.944 0.667 CA 1.297 19 residues pruned to eliminate duplicates Z: 8 11.464 1.875 0.567 0.759 1.000 0.571 CA 1.172 8 residues pruned to eliminate duplicates Z: 25 26.935 2.040 0.680 0.730 0.917 0.542 CA 1.423 25 residues pruned to eliminate duplicates Z: 21 29.504 1.998 0.744 0.830 1.000 0.650 CA 1.423 21 residues pruned to eliminate duplicates Z: 25 28.109 2.044 0.828 0.729 0.875 0.667 CA 1.428 25 residues pruned to eliminate duplicates Z: 22 31.314 2.109 0.760 0.798 0.952 0.667 CB 1.489 22 residues pruned to eliminate duplicates Z: 19 31.127 2.079 0.856 0.903 0.944 0.611 CA 1.434 19 residues pruned to eliminate duplicates Z: 22 31.301 2.103 0.890 0.801 0.905 0.524 CB 1.460 22 residues pruned to eliminate duplicates Z: 25 26.949 2.019 0.785 0.716 0.917 0.375 CB 1.369 25 residues pruned to eliminate duplicates Z: 23 29.568 2.095 0.885 0.752 0.864 0.500 CB 1.476 23 residues pruned to eliminate duplicates Z: 24 30.103 2.059 0.858 0.771 0.913 0.435 CB 1.414 24 residues pruned to eliminate duplicates Z: 23 25.885 2.019 0.904 0.750 0.818 0.273 CB 1.403 23 residues pruned to eliminate duplicates Z: 27 29.454 2.079 0.715 0.710 0.923 0.346 CB 1.450 27 residues pruned to eliminate duplicates Z: 23 27.877 2.046 0.818 0.730 0.955 0.500 CB 1.361 23 residues pruned to eliminate duplicates Z: 23 31.633 2.097 0.892 0.760 0.909 0.409 CB 1.484 23 residues pruned to eliminate duplicates Z: 24 28.362 2.009 0.965 0.773 0.870 0.609 CB 1.354 24 residues pruned to eliminate duplicates Z: 35 31.836 2.096 0.739 0.696 0.853 0.441 CB 1.468 35 residues pruned to eliminate duplicates Z: 23 29.693 2.083 0.888 0.803 0.864 0.500 CA 1.430 23 residues pruned to eliminate duplicates Z: 23 27.584 2.037 0.783 0.746 0.909 0.409 CB 1.430 23 residues pruned to eliminate duplicates Z: 32 15.257 2.051 0.537 0.375 0.806 0.516 CB 1.232 32 residues pruned to eliminate duplicates Z: 7 4.848 1.890 0.254 0.351 0.833 0.333 CB 1.178 7 residues pruned to eliminate duplicates Z: 35 28.077 2.065 0.733 0.676 0.853 0.559 CB 1.341 35 residues pruned to eliminate duplicates Z: 80 42.381 2.090 0.666 0.581 0.924 0.506 CB 1.371 80 residues pruned to eliminate duplicates Z: 35 31.444 2.099 0.779 0.709 0.853 0.559 CB 1.401 35 residues pruned to eliminate duplicates Z: 101 45.262 2.083 0.748 0.548 0.910 0.580 CB 1.304 101 residues pruned to eliminate duplicates Z: 35 33.697 2.091 0.851 0.692 0.882 0.588 CB 1.420 36 residues pruned to eliminate duplicates Z: 6 5.056 1.561 0.640 0.350 1.000 0.400 CB 1.038 6 residues pruned to eliminate duplicates Z: 29 23.476 2.071 0.664 0.564 0.929 0.500 CB 1.303 29 residues pruned to eliminate duplicates Z: 67 36.107 2.131 0.748 0.465 0.909 0.485 CB 1.360 67 residues pruned to eliminate duplicates Z: 101 48.239 2.101 0.758 0.549 0.910 0.570 CB 1.369 101 residues pruned to eliminate duplicates Z: 7 3.199 1.469 0.348 0.327 0.667 0.000 CA 1.197 7 residues pruned to eliminate duplicates Z: 44 27.483 2.063 0.631 0.513 0.930 0.605 CB 1.321 44 residues pruned to eliminate duplicates Z: 43 18.953 1.937 0.588 0.408 0.857 0.452 CB 1.222 43 residues pruned to eliminate duplicates Z: 100 45.448 2.121 0.705 0.529 0.879 0.545 CB 1.398 100 residues pruned to eliminate duplicates Z: 78 37.320 2.136 0.656 0.467 0.922 0.558 CB 1.349 78 residues pruned to eliminate duplicates Z: 34 19.994 2.028 0.512 0.514 0.848 0.515 CB 1.320 34 residues pruned to eliminate duplicates Z: 66 34.108 2.121 0.687 0.454 0.938 0.569 CB 1.320 66 residues pruned to eliminate duplicates Z: 45 27.711 2.068 0.700 0.554 0.932 0.636 CB 1.211 45 residues pruned to eliminate duplicates Z: 38 16.969 1.982 0.562 0.466 0.838 0.595 CB 1.114 38 residues pruned to eliminate duplicates Z: 76 37.261 2.099 0.758 0.516 0.907 0.680 CB 1.266 76 residues pruned to eliminate duplicates Z: 77 37.486 2.131 0.691 0.472 0.908 0.539 CB 1.352 77 residues pruned to eliminate duplicates Z: 67 30.486 2.072 0.668 0.442 0.894 0.606 CB 1.290 67 residues pruned to eliminate duplicates Z: 67 32.491 2.116 0.639 0.460 0.909 0.545 CB 1.321 67 residues pruned to eliminate duplicates Z: 57 33.374 2.120 0.715 0.493 0.893 0.607 CB 1.383 57 residues pruned to eliminate duplicates Z: 34 20.982 2.038 0.637 0.507 0.848 0.576 CB 1.282 34 residues pruned to eliminate duplicates Z: 68 35.623 2.055 0.696 0.605 0.866 0.522 CB 1.306 68 residues pruned to eliminate duplicates Z: 64 36.127 2.157 0.690 0.476 0.937 0.635 CB 1.366 64 residues pruned to eliminate duplicates Z: 41 28.436 2.114 0.679 0.582 0.875 0.675 CB 1.338 41 residues pruned to eliminate duplicates Z: 59 31.704 2.097 0.663 0.479 0.914 0.621 CB 1.335 59 residues pruned to eliminate duplicates Z: 75 38.010 2.161 0.736 0.477 0.892 0.595 CB 1.352 75 residues pruned to eliminate duplicates Z: 100 45.725 2.091 0.698 0.542 0.919 0.556 CB 1.351 100 residues pruned to eliminate duplicates Z: 56 28.421 2.115 0.652 0.425 0.873 0.509 CB 1.358 56 residues pruned to eliminate duplicates Z: 100 45.541 2.109 0.740 0.529 0.889 0.515 CB 1.364 100 residues pruned to eliminate duplicates Z: 98 46.977 2.119 0.743 0.525 0.907 0.557 CB 1.388 98 residues pruned to eliminate duplicates Z: 45 23.528 2.026 0.627 0.367 0.909 0.523 CB 1.366 45 residues pruned to eliminate duplicates Z: 37 20.672 2.110 0.586 0.379 0.861 0.528 CB 1.361 37 residues pruned to eliminate duplicates Z: 38 26.518 2.127 0.749 0.391 0.946 0.595 CB 1.391 38 residues pruned to eliminate duplicates Z: 37 25.796 2.120 0.867 0.392 0.889 0.583 CB 1.370 37 residues pruned to eliminate duplicates Z: 98 42.292 2.107 0.678 0.521 0.887 0.588 CB 1.343 98 residues pruned to eliminate duplicates Z: 39 22.863 2.046 0.618 0.372 0.921 0.553 CB 1.395 39 residues pruned to eliminate duplicates Z: 97 43.404 2.112 0.697 0.522 0.917 0.552 CB 1.320 97 residues pruned to eliminate duplicates Z: 37 26.554 2.154 0.720 0.401 0.944 0.556 CB 1.403 37 residues pruned to eliminate duplicates Z: 35 28.900 2.210 0.867 0.417 0.912 0.618 CB 1.437 35 residues pruned to eliminate duplicates Z: 39 26.490 2.088 0.769 0.402 0.947 0.711 CB 1.362 39 residues pruned to eliminate duplicates Z: 36 27.813 2.204 0.810 0.385 0.943 0.571 CB 1.413 36 residues pruned to eliminate duplicates Z: 11 12.624 1.979 0.797 0.580 0.800 0.300 CB 1.299 11 residues pruned to eliminate duplicates Z: 22 26.245 2.211 0.867 0.502 0.952 0.619 CB 1.453 22 residues pruned to eliminate duplicates Z: 23 20.592 2.177 0.599 0.464 0.909 0.682 CB 1.439 23 residues pruned to eliminate duplicates Z: 11 17.027 2.026 0.856 0.723 0.900 0.400 CA 1.301 11 residues pruned to eliminate duplicates Z: 24 22.561 2.114 0.796 0.459 0.913 0.609 CB 1.415 24 residues pruned to eliminate duplicates Z: 23 23.303 2.177 0.762 0.477 0.955 0.636 CB 1.389 23 residues pruned to eliminate duplicates Z: 23 24.583 2.174 0.873 0.480 0.909 0.591 CB 1.444 23 residues pruned to eliminate duplicates Z: 24 21.569 2.054 0.839 0.464 0.870 0.522 CB 1.421 24 residues pruned to eliminate duplicates Z: 22 25.623 2.225 0.828 0.501 0.952 0.714 CB 1.442 22 residues pruned to eliminate duplicates Z: 22 27.834 2.226 1.036 0.483 0.952 0.667 CB 1.432 22 residues pruned to eliminate duplicates Z: 24 23.849 2.127 0.844 0.441 0.957 0.652 CB 1.408 24 residues pruned to eliminate duplicates Z: 16 14.689 2.014 0.638 0.346 0.867 0.400 CB 1.569 16 residues pruned to eliminate duplicates Z: 21 21.989 2.105 0.779 0.398 0.950 0.500 CB 1.539 21 residues pruned to eliminate duplicates Z: 22 26.012 2.210 0.901 0.517 0.952 0.619 CB 1.395 22 residues pruned to eliminate duplicates 307 residues left after pruning, divided into chains as follows: A: 141 B: 125 C: 34 D: 7 CC for partial structure against native data = 42.87 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.454, Connect. = 0.749 for dens.mod. cycle 1 = 0.300, Contrast = 0.526, Connect. = 0.778 for dens.mod. cycle 2 = 0.300, Contrast = 0.634, Connect. = 0.804 for dens.mod. cycle 3 = 0.300, Contrast = 0.644, Connect. = 0.805 for dens.mod. cycle 4 = 0.300, Contrast = 0.656, Connect. = 0.807 for dens.mod. cycle 5 = 0.300, Contrast = 0.662, Connect. = 0.809 for dens.mod. cycle 6 = 0.300, Contrast = 0.667, Connect. = 0.810 for dens.mod. cycle 7 = 0.300, Contrast = 0.669, Connect. = 0.812 for dens.mod. cycle 8 = 0.300, Contrast = 0.672, Connect. = 0.812 for dens.mod. cycle 9 = 0.300, Contrast = 0.673, Connect. = 0.813 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1689 peaks > 0.5 sigma used to seed fragment search Space for about 436 unique residues taking solvent into account 398 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 27.317 2.201 0.761 0.824 0.933 0.600 CB 1.472 B: 36 24.835 2.189 0.712 0.370 0.914 0.600 CB 1.408 C: 21 12.377 1.954 0.568 0.410 0.750 0.450 CB 1.324 D: 132 59.111 2.211 0.717 0.474 0.924 0.611 CB 1.512 16 residues pruned to eliminate duplicates E: 16 29.797 2.204 0.852 0.852 0.933 0.733 CB 1.493 16 residues pruned to eliminate duplicates F: 17 24.737 2.166 0.626 0.763 0.938 0.625 CA 1.483 17 residues pruned to eliminate duplicates G: 15 31.588 2.323 1.010 0.833 0.929 0.571 CB 1.461 15 residues pruned to eliminate duplicates H: 9 24.825 2.153 1.224 0.891 0.875 0.750 CA 1.506 9 residues pruned to eliminate duplicates I: 65 41.929 2.168 0.751 0.452 0.906 0.531 CB 1.600 65 residues pruned to eliminate duplicates J: 15 31.210 2.319 0.838 0.802 0.929 0.643 CB 1.618 15 residues pruned to eliminate duplicates K: 11 18.587 1.911 0.690 0.893 0.900 0.600 CA 1.452 11 residues pruned to eliminate duplicates L: 30 25.448 2.162 0.626 0.488 0.897 0.552 CB 1.517 21 residues pruned to eliminate duplicates M: 11 15.993 1.956 0.834 0.812 0.800 0.700 CA 1.343 11 residues pruned to eliminate duplicates N: 12 11.786 2.053 0.907 0.284 0.818 0.818 CA 1.416 12 residues pruned to eliminate duplicates O: 18 39.583 2.139 0.927 0.838 1.000 0.647 CA 1.741 P: 46 34.359 2.178 0.666 0.492 0.911 0.600 CB 1.561 19 residues pruned to eliminate duplicates Q: 13 15.034 2.113 0.527 0.347 1.000 0.583 CB 1.587 13 residues pruned to eliminate duplicates R: 15 36.743 2.383 0.969 0.808 1.000 0.786 CB 1.600 15 residues pruned to eliminate duplicates S: 85 42.544 2.182 0.694 0.416 0.893 0.595 CB 1.536 85 residues pruned to eliminate duplicates T: 37 35.554 2.292 0.773 0.532 0.917 0.611 CB 1.541 37 residues pruned to eliminate duplicates U: 16 29.158 2.296 0.831 0.766 0.933 0.667 CB 1.515 16 residues pruned to eliminate duplicates V: 52 41.833 2.221 0.881 0.514 0.941 0.608 CB 1.470 53 residues pruned to eliminate duplicates W: 84 45.854 2.175 0.751 0.437 0.928 0.614 CB 1.519 84 residues pruned to eliminate duplicates X: 38 27.817 2.142 0.755 0.387 0.946 0.595 CB 1.451 36 residues pruned to eliminate duplicates Y: 47 31.411 2.134 0.798 0.420 0.913 0.565 CB 1.437 38 residues pruned to eliminate duplicates Z: 110 49.093 2.159 0.758 0.415 0.899 0.587 CB 1.506 110 residues pruned to eliminate duplicates Z: 19 35.734 2.151 0.850 0.787 0.944 0.667 CB 1.741 19 residues pruned to eliminate duplicates Z: 20 15.305 1.995 0.510 0.379 0.895 0.316 CB 1.483 20 residues pruned to eliminate duplicates Z: 14 19.849 1.956 0.305 0.919 1.000 0.846 CA 1.521 Z: 20 32.217 2.034 0.749 0.811 0.947 0.632 CA 1.673 20 residues pruned to eliminate duplicates Z: 12 18.783 1.900 0.781 0.815 1.000 0.636 CA 1.273 12 residues pruned to eliminate duplicates Z: 13 17.084 1.747 0.619 0.776 1.000 0.500 CB 1.367 13 residues pruned to eliminate duplicates Z: 85 43.148 2.167 0.638 0.428 0.940 0.583 CB 1.520 85 residues pruned to eliminate duplicates Z: 87 45.650 2.193 0.607 0.441 0.953 0.593 CB 1.558 87 residues pruned to eliminate duplicates Z: 32 43.328 2.146 0.878 0.645 0.968 0.710 CA 1.742 47 residues pruned to eliminate duplicates Z: 15 31.907 2.311 0.725 0.838 1.000 0.714 CA 1.599 15 residues pruned to eliminate duplicates Z: 6 6.471 1.918 -0.084 0.826 1.000 0.600 CB 1.243 6 residues pruned to eliminate duplicates Z: 19 39.883 2.124 0.842 0.862 1.000 0.500 CA 1.763 19 residues pruned to eliminate duplicates Z: 23 19.333 2.094 0.593 0.461 0.909 0.636 CB 1.414 23 residues pruned to eliminate duplicates Z: 157 67.161 2.214 0.674 0.482 0.942 0.622 CB 1.568 143 residues pruned to eliminate duplicates Z: 13 12.954 2.159 0.624 0.333 0.833 0.667 CB 1.537 13 residues pruned to eliminate duplicates Z: 8 12.307 2.073 0.150 0.885 1.000 0.571 CB 1.409 8 residues pruned to eliminate duplicates Z: 13 23.845 2.159 0.487 0.905 1.000 0.917 CA 1.526 13 residues pruned to eliminate duplicates Z: 14 12.839 2.115 0.619 0.512 0.846 0.538 CB 1.214 Z: 52 35.023 2.159 0.724 0.516 0.941 0.667 CB 1.378 51 residues pruned to eliminate duplicates Z: 19 29.524 2.060 0.691 0.908 1.000 0.667 CA 1.419 Z: 31 37.788 2.204 0.711 0.684 0.900 0.667 CA 1.716 31 residues pruned to eliminate duplicates Z: 82 43.397 2.196 0.610 0.431 0.938 0.667 CB 1.562 82 residues pruned to eliminate duplicates Z: 19 31.191 2.055 0.811 0.893 0.944 0.444 CA 1.501 19 residues pruned to eliminate duplicates Z: 81 52.664 2.202 0.903 0.476 0.887 0.600 CB 1.623 88 residues pruned to eliminate duplicates Z: 10 24.376 2.104 0.763 0.830 1.000 0.778 CA 1.647 10 residues pruned to eliminate duplicates Z: 14 27.762 2.336 0.492 0.877 1.000 0.769 CB 1.604 14 residues pruned to eliminate duplicates Z: 12 18.194 2.122 0.629 0.749 0.909 0.818 CA 1.398 12 residues pruned to eliminate duplicates Z: 15 12.635 2.096 0.656 0.387 0.714 0.571 CB 1.535 15 residues pruned to eliminate duplicates Z: 19 31.707 2.134 0.802 0.819 0.889 0.556 CB 1.657 19 residues pruned to eliminate duplicates Z: 13 26.598 2.171 0.607 0.901 1.000 0.833 CA 1.570 13 residues pruned to eliminate duplicates Z: 19 39.555 2.138 0.839 0.854 1.000 0.444 CB 1.751 19 residues pruned to eliminate duplicates Z: 13 21.509 2.156 0.315 0.894 1.000 0.917 CA 1.570 13 residues pruned to eliminate duplicates Z: 7 11.950 2.106 0.112 0.875 1.000 1.000 CB 1.515 7 residues pruned to eliminate duplicates Z: 19 31.235 2.050 0.883 0.892 0.944 0.389 CA 1.450 19 residues pruned to eliminate duplicates Z: 19 29.680 2.056 0.819 0.897 0.944 0.667 CA 1.418 19 residues pruned to eliminate duplicates Z: 85 49.247 2.190 0.745 0.443 0.964 0.655 CB 1.546 85 residues pruned to eliminate duplicates Z: 12 15.760 2.041 0.756 0.787 0.818 0.636 CB 1.259 12 residues pruned to eliminate duplicates Z: 52 33.393 2.147 0.631 0.510 0.961 0.608 CB 1.376 52 residues pruned to eliminate duplicates Z: 19 36.073 2.140 0.894 0.797 0.944 0.500 CA 1.712 19 residues pruned to eliminate duplicates Z: 12 15.143 1.971 0.433 0.721 1.000 0.727 CA 1.324 12 residues pruned to eliminate duplicates Z: 18 34.365 2.077 0.810 0.944 1.000 0.588 CB 1.535 19 residues pruned to eliminate duplicates Z: 13 25.957 2.175 0.809 0.863 0.917 0.667 CA 1.524 13 residues pruned to eliminate duplicates Z: 113 56.007 2.229 0.686 0.477 0.938 0.634 CB 1.537 113 residues pruned to eliminate duplicates Z: 13 23.622 2.142 0.481 0.920 1.000 1.000 CA 1.513 13 residues pruned to eliminate duplicates Z: 16 36.084 2.212 1.197 0.786 0.933 0.733 CB 1.597 16 residues pruned to eliminate duplicates Z: 7 3.506 1.804 0.009 0.515 1.000 0.500 CB 0.774 7 residues pruned to eliminate duplicates Z: 13 26.562 2.180 0.603 0.889 1.000 0.833 CA 1.580 13 residues pruned to eliminate duplicates Z: 15 17.251 2.025 0.911 0.406 0.857 0.500 CB 1.534 5 residues pruned to eliminate duplicates Z: 10 20.548 1.990 0.661 0.914 0.889 0.444 CB 1.648 10 residues pruned to eliminate duplicates Z: 12 35.042 2.218 0.993 0.916 1.000 0.636 CB 1.688 12 residues pruned to eliminate duplicates Z: 15 16.388 1.974 0.622 0.641 0.857 0.714 CB 1.399 15 residues pruned to eliminate duplicates Z: 11 18.007 2.046 0.939 0.870 0.800 0.500 CA 1.309 11 residues pruned to eliminate duplicates Z: 11 14.016 2.100 0.683 0.446 1.000 0.700 CB 1.326 11 residues pruned to eliminate duplicates Z: 7 13.592 2.062 0.212 0.899 1.000 1.000 CB 1.588 7 residues pruned to eliminate duplicates Z: 12 12.936 1.873 0.374 0.780 0.909 0.636 CA 1.303 12 residues pruned to eliminate duplicates Z: 14 27.655 1.990 0.828 0.904 1.000 0.769 CA 1.501 16 residues pruned to eliminate duplicates Z: 118 44.355 2.099 0.593 0.438 0.889 0.573 CB 1.471 118 residues pruned to eliminate duplicates Z: 114 42.913 2.165 0.626 0.392 0.885 0.558 CB 1.454 114 residues pruned to eliminate duplicates Z: 64 41.683 2.118 0.800 0.486 0.952 0.667 CB 1.468 64 residues pruned to eliminate duplicates Z: 13 14.603 1.890 0.699 0.808 0.750 0.667 CB 1.338 13 residues pruned to eliminate duplicates Z: 19 38.908 2.110 0.851 0.866 1.000 0.722 CB 1.720 19 residues pruned to eliminate duplicates Z: 83 47.971 2.180 0.832 0.419 0.951 0.598 CB 1.517 83 residues pruned to eliminate duplicates Z: 17 9.235 1.954 0.530 0.347 0.750 0.688 CB 1.216 17 residues pruned to eliminate duplicates Z: 35 29.792 2.215 0.891 0.401 0.941 0.618 CB 1.439 35 residues pruned to eliminate duplicates Z: 18 39.240 2.026 1.147 0.871 1.000 0.588 CA 1.595 18 residues pruned to eliminate duplicates Z: 6 6.840 1.534 0.623 0.773 0.800 0.400 CA 1.206 6 residues pruned to eliminate duplicates Z: 20 29.013 1.993 0.781 0.862 0.947 0.316 CA 1.452 20 residues pruned to eliminate duplicates Z: 48 21.988 2.026 0.547 0.363 0.851 0.596 CB 1.394 48 residues pruned to eliminate duplicates Z: 85 42.356 2.157 0.677 0.441 0.917 0.619 CB 1.480 85 residues pruned to eliminate duplicates Z: 12 21.665 2.137 0.530 0.857 1.000 0.818 CA 1.473 12 residues pruned to eliminate duplicates Z: 14 22.936 2.035 0.569 0.903 0.923 0.846 CA 1.538 14 residues pruned to eliminate duplicates Z: 10 16.816 2.013 0.598 0.892 1.000 0.889 CB 1.252 10 residues pruned to eliminate duplicates Z: 19 31.411 2.081 0.843 0.895 0.944 0.667 CA 1.465 19 residues pruned to eliminate duplicates Z: 13 31.808 2.187 0.889 0.908 1.000 0.667 CA 1.578 13 residues pruned to eliminate duplicates Z: 16 28.782 2.278 0.833 0.774 0.933 0.667 CA 1.496 16 residues pruned to eliminate duplicates Z: 9 22.503 2.245 0.859 0.911 0.875 0.875 CB 1.545 9 residues pruned to eliminate duplicates Z: 20 31.841 2.013 0.873 0.884 0.947 0.421 CA 1.477 20 residues pruned to eliminate duplicates Z: 38 26.107 2.099 0.660 0.457 0.865 0.568 CB 1.489 38 residues pruned to eliminate duplicates Z: 16 37.457 2.329 1.056 0.803 0.933 0.533 CB 1.661 16 residues pruned to eliminate duplicates Z: 23 29.400 2.002 0.744 0.901 0.909 0.455 CA 1.410 23 residues pruned to eliminate duplicates Z: 19 40.630 2.151 0.865 0.857 1.000 0.722 CA 1.759 19 residues pruned to eliminate duplicates Z: 36 37.665 2.134 0.920 0.704 0.943 0.657 CB 1.369 36 residues pruned to eliminate duplicates Z: 63 35.973 2.105 0.731 0.396 0.903 0.548 CB 1.550 63 residues pruned to eliminate duplicates Z: 55 32.669 2.135 0.725 0.515 0.889 0.574 CB 1.338 55 residues pruned to eliminate duplicates Z: 14 20.088 1.875 0.569 0.926 1.000 0.846 CB 1.328 14 residues pruned to eliminate duplicates Z: 14 26.687 1.972 0.809 0.912 1.000 0.615 CB 1.470 14 residues pruned to eliminate duplicates Z: 87 42.396 2.164 0.611 0.441 0.930 0.640 CB 1.498 87 residues pruned to eliminate duplicates Z: 14 20.186 1.950 0.573 0.782 0.923 0.538 CB 1.543 14 residues pruned to eliminate duplicates Z: 7 4.570 1.538 0.846 0.273 0.667 0.500 CB 1.276 7 residues pruned to eliminate duplicates Z: 18 36.536 2.216 0.844 0.830 0.941 0.647 CB 1.733 18 residues pruned to eliminate duplicates Z: 84 37.788 2.154 0.601 0.402 0.892 0.602 CB 1.495 84 residues pruned to eliminate duplicates Z: 78 39.930 2.129 0.730 0.504 0.922 0.623 CB 1.334 76 residues pruned to eliminate duplicates Z: 32 38.422 2.167 0.780 0.659 0.968 0.774 CB 1.595 32 residues pruned to eliminate duplicates Z: 84 34.218 2.117 0.651 0.477 0.867 0.602 CB 1.268 84 residues pruned to eliminate duplicates Z: 16 17.679 1.926 0.855 0.741 0.933 0.600 CB 1.103 Z: 17 13.620 1.981 0.340 0.471 1.000 0.500 CB 1.321 17 residues pruned to eliminate duplicates Z: 19 19.797 2.077 0.760 0.544 0.833 0.611 CB 1.467 19 residues pruned to eliminate duplicates Z: 60 36.918 2.190 0.607 0.430 0.915 0.627 CB 1.604 60 residues pruned to eliminate duplicates Z: 21 28.775 1.977 0.695 0.863 1.000 0.750 CA 1.408 20 residues pruned to eliminate duplicates Z: 21 15.023 2.054 0.732 0.368 0.850 0.500 CB 1.280 21 residues pruned to eliminate duplicates Z: 14 22.443 2.013 0.684 0.886 0.923 0.538 CB 1.436 14 residues pruned to eliminate duplicates Z: 20 32.465 2.356 0.991 0.628 0.895 0.684 CB 1.573 20 residues pruned to eliminate duplicates Z: 17 31.036 2.132 1.028 0.852 1.000 0.625 CB 1.326 17 residues pruned to eliminate duplicates Z: 10 3.150 1.664 0.308 0.201 0.778 0.556 CB 0.885 10 residues pruned to eliminate duplicates Z: 42 21.481 2.106 0.477 0.458 0.829 0.415 CB 1.357 42 residues pruned to eliminate duplicates Z: 7 13.351 2.082 0.819 0.905 1.000 1.000 CB 1.024 8 residues pruned to eliminate duplicates Z: 14 23.478 1.961 0.618 0.938 1.000 0.769 CB 1.427 14 residues pruned to eliminate duplicates Z: 59 39.055 2.223 0.693 0.501 0.948 0.603 CB 1.436 59 residues pruned to eliminate duplicates Z: 20 29.695 2.002 0.763 0.900 1.000 0.842 CA 1.379 20 residues pruned to eliminate duplicates Z: 12 20.490 2.060 0.709 0.826 1.000 0.727 CA 1.323 12 residues pruned to eliminate duplicates Z: 37 21.663 2.080 0.428 0.424 0.944 0.583 CB 1.394 37 residues pruned to eliminate duplicates Z: 19 27.679 2.183 0.655 0.672 1.000 0.722 CA 1.541 19 residues pruned to eliminate duplicates Z: 20 30.160 2.115 0.892 0.663 1.000 0.737 CA 1.487 20 residues pruned to eliminate duplicates Z: 52 43.861 2.189 0.801 0.504 0.941 0.667 CB 1.648 52 residues pruned to eliminate duplicates Z: 7 14.137 2.083 0.338 0.893 1.000 0.833 CB 1.487 7 residues pruned to eliminate duplicates Z: 31 18.177 2.051 0.712 0.454 0.800 0.600 CB 1.238 31 residues pruned to eliminate duplicates Z: 14 24.949 2.064 0.643 0.855 1.000 0.538 CA 1.506 14 residues pruned to eliminate duplicates Z: 8 8.854 1.831 0.095 0.736 1.000 0.857 CB 1.350 Z: 14 23.904 2.064 0.545 0.871 1.000 0.846 CA 1.517 14 residues pruned to eliminate duplicates Z: 73 50.265 2.218 0.778 0.518 0.944 0.639 CB 1.563 73 residues pruned to eliminate duplicates Z: 12 18.992 1.849 0.771 0.872 0.909 0.545 CA 1.402 12 residues pruned to eliminate duplicates Z: 51 37.853 2.150 0.585 0.488 0.940 0.680 CB 1.691 51 residues pruned to eliminate duplicates Z: 17 13.805 1.846 0.713 0.659 0.938 0.312 CB 1.004 17 residues pruned to eliminate duplicates Z: 13 6.590 1.765 0.190 0.444 0.833 0.417 CB 1.151 13 residues pruned to eliminate duplicates Z: 54 32.284 2.177 0.768 0.340 0.943 0.642 CB 1.455 54 residues pruned to eliminate duplicates Z: 45 46.999 2.189 0.892 0.575 0.909 0.682 CB 1.750 45 residues pruned to eliminate duplicates Z: 8 10.871 1.887 0.113 0.907 1.000 0.857 CA 1.391 8 residues pruned to eliminate duplicates Z: 31 38.031 2.327 0.817 0.621 0.967 0.633 CB 1.516 31 residues pruned to eliminate duplicates Z: 7 8.227 1.772 0.401 0.743 0.833 0.500 CB 1.307 7 residues pruned to eliminate duplicates Z: 19 26.379 2.016 0.760 0.881 0.889 0.333 CB 1.428 19 residues pruned to eliminate duplicates Z: 9 9.861 1.865 0.655 0.732 1.000 0.875 CB 0.917 9 residues pruned to eliminate duplicates Z: 11 22.899 2.201 0.540 0.852 1.000 0.700 CB 1.580 11 residues pruned to eliminate duplicates Z: 9 11.340 2.016 0.855 0.502 0.875 0.875 CA 1.223 9 residues pruned to eliminate duplicates Z: 7 10.731 1.889 0.267 0.765 1.000 0.500 CA 1.447 7 residues pruned to eliminate duplicates Z: 35 27.648 2.134 0.775 0.454 0.912 0.735 CB 1.439 35 residues pruned to eliminate duplicates Z: 13 22.137 2.056 0.543 0.864 1.000 0.750 CB 1.476 13 residues pruned to eliminate duplicates Z: 17 12.521 2.054 0.656 0.411 0.938 0.562 CB 1.077 17 residues pruned to eliminate duplicates Z: 7 13.406 2.053 0.821 0.901 1.000 1.000 CB 1.045 7 residues pruned to eliminate duplicates Z: 16 19.482 1.958 0.972 0.743 0.933 0.733 CB 1.123 16 residues pruned to eliminate duplicates Z: 24 27.806 2.252 0.726 0.533 0.870 0.696 CB 1.660 24 residues pruned to eliminate duplicates Z: 72 36.823 2.160 0.608 0.448 0.958 0.535 CB 1.385 72 residues pruned to eliminate duplicates Z: 20 13.632 1.967 0.548 0.394 0.842 0.684 CB 1.364 20 residues pruned to eliminate duplicates Z: 14 23.806 1.986 0.672 0.872 1.000 0.846 CB 1.449 14 residues pruned to eliminate duplicates Z: 90 43.304 2.134 0.650 0.549 0.921 0.539 CB 1.349 87 residues pruned to eliminate duplicates Z: 15 8.189 1.809 0.470 0.338 0.786 0.429 CB 1.249 Z: 11 23.574 1.924 0.986 0.839 1.000 0.700 CA 1.457 11 residues pruned to eliminate duplicates Z: 63 41.520 2.151 0.801 0.467 0.952 0.629 CB 1.479 61 residues pruned to eliminate duplicates Z: 42 32.413 2.049 0.842 0.634 0.902 0.610 CB 1.311 57 residues pruned to eliminate duplicates Z: 80 33.785 2.121 0.551 0.441 0.835 0.582 CB 1.469 80 residues pruned to eliminate duplicates Z: 20 33.439 2.148 0.936 0.710 1.000 0.895 CA 1.525 20 residues pruned to eliminate duplicates Z: 32 28.397 2.117 0.664 0.515 0.935 0.645 CB 1.525 32 residues pruned to eliminate duplicates Z: 6 3.942 1.360 0.085 0.603 1.000 0.800 N 1.083 6 residues pruned to eliminate duplicates Z: 38 27.028 2.129 0.897 0.376 0.946 0.486 CB 1.327 38 residues pruned to eliminate duplicates Z: 9 4.742 1.566 0.105 0.640 1.000 0.625 CB 0.851 7 residues pruned to eliminate duplicates Z: 64 40.614 2.109 0.820 0.460 0.921 0.587 CB 1.507 64 residues pruned to eliminate duplicates Z: 14 24.862 1.951 0.704 0.899 1.000 0.846 CA 1.482 14 residues pruned to eliminate duplicates Z: 110 52.671 2.217 0.635 0.467 0.954 0.578 CB 1.508 110 residues pruned to eliminate duplicates Z: 23 28.845 2.005 0.743 0.844 0.909 0.364 CA 1.440 23 residues pruned to eliminate duplicates Z: 24 19.831 2.213 0.610 0.414 0.913 0.609 CB 1.391 24 residues pruned to eliminate duplicates Z: 45 30.725 2.142 0.824 0.386 0.886 0.614 CB 1.509 46 residues pruned to eliminate duplicates Z: 31 28.629 2.124 0.740 0.517 0.933 0.600 CB 1.490 31 residues pruned to eliminate duplicates Z: 15 36.533 2.338 0.805 0.881 1.000 0.643 CB 1.675 15 residues pruned to eliminate duplicates Z: 12 6.682 1.924 0.605 0.150 0.909 0.545 CB 1.104 12 residues pruned to eliminate duplicates Z: 32 26.154 2.090 0.569 0.496 0.935 0.548 CA 1.538 31 residues pruned to eliminate duplicates Z: 20 25.803 1.976 0.676 0.872 0.895 0.474 CA 1.457 20 residues pruned to eliminate duplicates Z: 53 28.528 2.190 0.706 0.343 0.865 0.577 CB 1.451 53 residues pruned to eliminate duplicates Z: 9 9.309 2.141 0.660 0.216 0.875 0.375 CB 1.479 9 residues pruned to eliminate duplicates Z: 13 30.808 2.135 0.845 0.917 1.000 0.833 CA 1.593 13 residues pruned to eliminate duplicates Z: 15 30.292 2.345 0.630 0.899 1.000 0.857 CB 1.514 15 residues pruned to eliminate duplicates Z: 17 19.639 2.136 0.671 0.449 0.938 0.875 CB 1.546 17 residues pruned to eliminate duplicates Z: 24 28.541 2.156 0.897 0.523 0.913 0.739 CB 1.557 24 residues pruned to eliminate duplicates Z: 19 28.198 2.054 0.683 0.878 1.000 0.722 CA 1.395 19 residues pruned to eliminate duplicates Z: 21 24.271 1.937 0.640 0.875 0.950 0.650 CA 1.308 21 residues pruned to eliminate duplicates Z: 11 20.998 1.891 0.718 0.870 1.000 0.400 CA 1.491 11 residues pruned to eliminate duplicates Z: 62 33.147 2.136 0.687 0.478 0.885 0.541 CB 1.361 62 residues pruned to eliminate duplicates Z: 6 3.436 1.598 -0.001 0.509 0.800 0.800 N 1.192 Z: 15 6.162 1.681 0.290 0.360 0.929 0.429 CB 0.951 Z: 51 35.082 2.150 0.571 0.472 0.900 0.560 CB 1.678 51 residues pruned to eliminate duplicates Z: 43 22.005 2.083 0.529 0.356 0.857 0.524 CB 1.454 43 residues pruned to eliminate duplicates Z: 6 3.552 1.705 -0.317 0.608 1.000 1.000 CB 1.231 Z: 16 9.308 1.914 0.399 0.421 0.867 0.667 CB 1.125 31 residues pruned to eliminate duplicates Z: 20 32.700 2.336 1.006 0.656 0.895 0.421 CB 1.547 20 residues pruned to eliminate duplicates Z: 12 21.582 2.133 0.624 0.851 1.000 0.636 CA 1.391 12 residues pruned to eliminate duplicates Z: 19 19.842 2.099 0.530 0.555 0.944 0.722 CB 1.462 19 residues pruned to eliminate duplicates Z: 6 2.892 1.443 0.286 0.462 0.600 0.600 C 1.207 Z: 26 8.912 1.808 0.458 0.278 0.800 0.320 CB 1.086 26 residues pruned to eliminate duplicates Z: 36 25.352 2.044 0.539 0.389 0.971 0.657 CB 1.577 36 residues pruned to eliminate duplicates Z: 112 59.598 2.234 0.798 0.478 0.919 0.604 CB 1.567 112 residues pruned to eliminate duplicates Z: 34 45.721 2.169 0.861 0.634 1.000 0.727 CB 1.739 34 residues pruned to eliminate duplicates Z: 20 17.894 2.073 0.550 0.491 0.947 0.632 CB 1.362 20 residues pruned to eliminate duplicates Z: 8 11.181 2.079 0.689 0.621 0.857 0.571 CB 1.252 8 residues pruned to eliminate duplicates Z: 7 2.462 1.611 1.147 0.320 0.500 0.500 CB 0.709 7 residues pruned to eliminate duplicates Z: 36 29.256 2.150 0.594 0.491 0.943 0.571 CB 1.544 37 residues pruned to eliminate duplicates Z: 9 13.704 1.664 0.914 0.812 1.000 0.750 CB 1.159 Z: 102 49.006 2.190 0.631 0.450 0.941 0.663 CB 1.529 102 residues pruned to eliminate duplicates Z: 18 36.844 2.107 0.987 0.844 0.941 0.824 CB 1.687 18 residues pruned to eliminate duplicates Z: 70 40.669 2.168 0.598 0.458 0.942 0.638 CB 1.566 70 residues pruned to eliminate duplicates Z: 21 22.977 2.185 0.723 0.401 1.000 0.600 CB 1.514 21 residues pruned to eliminate duplicates Z: 172 66.917 2.186 0.755 0.447 0.906 0.561 CB 1.553 172 residues pruned to eliminate duplicates Z: 13 17.668 2.001 0.902 0.795 0.833 0.667 CB 1.241 13 residues pruned to eliminate duplicates Z: 14 24.471 2.024 0.607 0.903 1.000 0.462 CB 1.487 14 residues pruned to eliminate duplicates Z: 25 15.620 1.983 0.617 0.416 0.917 0.625 CB 1.184 25 residues pruned to eliminate duplicates Z: 13 22.338 2.064 0.889 0.828 0.917 0.500 CB 1.358 13 residues pruned to eliminate duplicates Z: 9 4.682 1.622 0.394 0.422 0.750 0.500 CB 1.059 Z: 21 31.545 2.313 0.849 0.641 0.900 0.600 CB 1.605 21 residues pruned to eliminate duplicates Z: 28 28.040 2.096 0.785 0.505 0.926 0.667 CB 1.551 28 residues pruned to eliminate duplicates Z: 16 18.962 2.008 0.612 0.468 1.000 0.533 CA 1.563 16 residues pruned to eliminate duplicates Z: 26 27.235 2.220 0.538 0.521 0.960 0.720 CB 1.628 26 residues pruned to eliminate duplicates Z: 10 6.088 1.704 0.023 0.508 0.889 0.556 CB 1.299 Z: 8 6.636 1.834 0.009 0.718 1.000 0.857 CB 1.113 10 residues pruned to eliminate duplicates 7 1.419 1.410 0.476 0.212 0.500 0.167 CB 0.782 ? Z: 7 3.337 1.743 0.266 0.249 0.833 0.333 CB 0.990 7 residues pruned to eliminate duplicates Z: 48 29.537 2.148 0.727 0.449 0.851 0.489 CB 1.438 48 residues pruned to eliminate duplicates Z: 7 4.415 1.527 0.635 0.564 1.000 0.667 CB 0.678 Z: 38 25.299 2.145 0.463 0.450 0.973 0.649 CB 1.434 38 residues pruned to eliminate duplicates Z: 20 23.761 1.935 1.005 0.557 0.947 0.579 CB 1.403 20 residues pruned to eliminate duplicates Z: 9 10.436 2.051 0.468 0.379 1.000 0.625 CB 1.395 9 residues pruned to eliminate duplicates Z: 6 2.941 1.573 -0.389 0.661 1.000 0.800 C 1.178 Z: 12 5.726 1.922 0.613 0.191 0.818 0.273 CB 0.985 12 residues pruned to eliminate duplicates Z: 9 14.275 1.862 0.324 0.911 1.000 0.875 CB 1.451 9 residues pruned to eliminate duplicates Z: 29 29.169 2.211 0.735 0.513 0.893 0.643 CB 1.590 29 residues pruned to eliminate duplicates Z: 12 7.091 1.790 0.897 0.279 0.636 0.545 C 1.269 12 residues pruned to eliminate duplicates Z: 21 19.722 2.060 0.815 0.477 0.900 0.700 CB 1.341 21 residues pruned to eliminate duplicates Z: 23 26.674 2.128 0.676 0.612 0.909 0.727 CB 1.577 23 residues pruned to eliminate duplicates Z: 79 43.492 2.197 0.638 0.445 0.936 0.577 CB 1.547 79 residues pruned to eliminate duplicates Z: 22 22.903 2.169 0.743 0.524 0.952 0.714 CB 1.356 22 residues pruned to eliminate duplicates Z: 32 39.168 2.157 0.821 0.632 0.935 0.581 CB 1.691 32 residues pruned to eliminate duplicates Z: 12 9.806 1.979 0.225 0.381 1.000 0.455 CB 1.384 12 residues pruned to eliminate duplicates Z: 57 35.364 2.151 0.592 0.480 0.875 0.589 CB 1.609 57 residues pruned to eliminate duplicates Z: 28 20.247 2.168 0.635 0.360 0.963 0.630 CB 1.327 28 residues pruned to eliminate duplicates Z: 47 24.399 2.043 0.678 0.396 0.848 0.587 CB 1.381 46 residues pruned to eliminate duplicates Z: 9 5.371 1.510 0.132 0.616 1.000 0.875 N 0.995 7 residues pruned to eliminate duplicates Z: 6 3.008 1.631 -0.303 0.674 0.800 0.800 O 1.261 6 residues pruned to eliminate duplicates Z: 6 2.932 1.575 0.708 0.294 0.800 0.400 CB 0.768 Z: 19 16.449 1.834 0.796 0.577 0.833 0.667 CB 1.311 11 residues pruned to eliminate duplicates Z: 39 19.080 2.017 0.499 0.479 0.895 0.500 CB 1.169 39 residues pruned to eliminate duplicates Z: 13 19.352 2.027 0.419 0.846 1.000 0.750 CB 1.443 13 residues pruned to eliminate duplicates Z: 8 6.798 1.534 0.936 0.464 0.714 0.571 N 1.257 8 residues pruned to eliminate duplicates Z: 7 4.712 1.854 -0.405 0.696 1.000 0.667 CB 1.458 7 residues pruned to eliminate duplicates Z: 11 6.616 1.968 0.193 0.289 1.000 0.300 CB 1.130 11 residues pruned to eliminate duplicates Z: 18 21.033 2.107 0.765 0.577 0.824 0.647 CA 1.547 18 residues pruned to eliminate duplicates Z: 85 42.498 2.164 0.725 0.399 0.917 0.619 CB 1.507 85 residues pruned to eliminate duplicates Z: 19 15.708 2.120 0.544 0.517 0.944 0.667 CB 1.178 19 residues pruned to eliminate duplicates Z: 13 29.241 2.130 0.832 0.913 1.000 0.750 CA 1.531 13 residues pruned to eliminate duplicates Z: 7 7.457 1.804 0.515 0.727 1.000 0.833 CB 0.908 Z: 47 27.157 2.087 0.642 0.554 0.913 0.609 CB 1.214 47 residues pruned to eliminate duplicates Z: 8 7.378 1.854 0.935 0.493 0.857 0.714 CB 0.913 Z: 14 22.613 1.986 0.499 0.912 1.000 0.923 CA 1.492 14 residues pruned to eliminate duplicates Z: 123 51.992 2.188 0.670 0.459 0.893 0.557 CB 1.503 123 residues pruned to eliminate duplicates Z: 24 28.032 1.983 0.761 0.836 0.913 0.522 CA 1.372 24 residues pruned to eliminate duplicates Z: 10 5.578 1.654 0.361 0.444 0.889 0.667 CB 0.984 Using tripeptides from previous cycle as seeds Z: 24 27.706 1.986 0.756 0.863 0.913 0.652 CA 1.331 24 residues pruned to eliminate duplicates Z: 23 32.596 2.078 0.819 0.790 0.955 0.409 CA 1.492 23 residues pruned to eliminate duplicates Z: 18 27.546 2.086 0.727 0.887 0.941 0.471 CA 1.421 18 residues pruned to eliminate duplicates Z: 35 29.187 2.096 0.660 0.706 0.853 0.559 CB 1.399 35 residues pruned to eliminate duplicates Z: 19 27.136 2.045 0.789 0.885 0.889 0.556 CA 1.420 19 residues pruned to eliminate duplicates Z: 23 31.260 2.085 0.727 0.807 0.955 0.545 CB 1.483 23 residues pruned to eliminate duplicates Z: 20 31.169 2.019 0.843 0.889 0.947 0.579 CA 1.461 20 residues pruned to eliminate duplicates Z: 20 24.542 1.976 0.778 0.841 0.842 0.474 CA 1.420 20 residues pruned to eliminate duplicates Z: 25 26.912 2.010 0.791 0.708 0.958 0.417 CB 1.318 25 residues pruned to eliminate duplicates Z: 24 27.952 1.997 0.766 0.768 0.913 0.435 CB 1.427 24 residues pruned to eliminate duplicates Z: 23 29.220 2.094 0.773 0.759 0.909 0.409 CB 1.466 23 residues pruned to eliminate duplicates Z: 19 35.699 2.106 0.850 0.879 1.000 0.444 CA 1.566 19 residues pruned to eliminate duplicates Z: 19 34.490 2.070 0.928 0.905 0.944 0.500 CA 1.535 19 residues pruned to eliminate duplicates Z: 23 27.932 2.064 0.847 0.757 0.909 0.545 CB 1.367 23 residues pruned to eliminate duplicates Z: 19 29.126 2.069 0.808 0.903 0.944 0.833 CA 1.385 19 residues pruned to eliminate duplicates Z: 24 24.378 1.956 0.511 0.871 0.957 0.565 CA 1.311 24 residues pruned to eliminate duplicates Z: 69 38.901 2.079 0.635 0.615 0.926 0.559 CB 1.343 69 residues pruned to eliminate duplicates Z: 22 28.746 2.034 0.752 0.791 0.952 0.476 CA 1.431 22 residues pruned to eliminate duplicates Z: 23 25.577 2.011 0.579 0.792 0.909 0.409 CB 1.462 23 residues pruned to eliminate duplicates Z: 27 23.288 2.053 0.684 0.701 0.808 0.423 CB 1.362 27 residues pruned to eliminate duplicates Z: 70 34.023 2.093 0.560 0.524 0.942 0.565 CB 1.300 70 residues pruned to eliminate duplicates Z: 28 24.397 2.065 0.556 0.678 0.852 0.444 CB 1.456 28 residues pruned to eliminate duplicates Z: 28 16.476 2.034 0.582 0.442 0.852 0.556 CB 1.228 28 residues pruned to eliminate duplicates Z: 80 42.721 2.076 0.747 0.595 0.886 0.544 CB 1.366 80 residues pruned to eliminate duplicates Z: 92 35.310 2.097 0.600 0.441 0.890 0.473 CB 1.318 92 residues pruned to eliminate duplicates Z: 12 15.959 2.177 0.787 0.579 0.909 0.727 CB 1.261 12 residues pruned to eliminate duplicates Z: 23 21.515 2.166 0.694 0.475 0.955 0.636 CB 1.343 23 residues pruned to eliminate duplicates Z: 12 16.833 2.192 0.829 0.588 0.909 0.818 CB 1.281 12 residues pruned to eliminate duplicates Z: 99 46.808 2.142 0.750 0.547 0.888 0.541 CB 1.357 98 residues pruned to eliminate duplicates Z: 6 4.335 1.628 0.337 0.227 1.000 0.400 C 1.225 6 residues pruned to eliminate duplicates Z: 30 23.598 2.038 0.819 0.538 0.897 0.586 CB 1.270 30 residues pruned to eliminate duplicates Z: 48 31.781 2.105 0.672 0.583 0.894 0.532 CB 1.361 48 residues pruned to eliminate duplicates Z: 74 37.904 2.148 0.684 0.500 0.932 0.616 CB 1.316 74 residues pruned to eliminate duplicates Z: 76 36.889 2.144 0.628 0.483 0.920 0.560 CB 1.350 76 residues pruned to eliminate duplicates Z: 56 32.035 2.108 0.646 0.500 0.927 0.545 CB 1.342 56 residues pruned to eliminate duplicates Z: 80 43.563 2.127 0.689 0.570 0.911 0.544 CB 1.399 80 residues pruned to eliminate duplicates Z: 27 16.490 2.012 0.405 0.524 0.846 0.538 CB 1.321 27 residues pruned to eliminate duplicates Z: 49 26.495 2.067 0.556 0.542 0.917 0.625 CB 1.246 49 residues pruned to eliminate duplicates Z: 64 31.288 2.078 0.678 0.476 0.873 0.540 CB 1.326 64 residues pruned to eliminate duplicates Z: 53 34.551 2.150 0.793 0.520 0.904 0.577 CB 1.348 53 residues pruned to eliminate duplicates Z: 66 33.164 2.126 0.636 0.436 0.892 0.585 CB 1.417 66 residues pruned to eliminate duplicates Z: 75 38.905 2.167 0.725 0.478 0.892 0.635 CB 1.387 75 residues pruned to eliminate duplicates Z: 67 33.712 2.141 0.653 0.455 0.909 0.591 CB 1.350 67 residues pruned to eliminate duplicates Z: 75 39.998 2.190 0.696 0.487 0.919 0.649 CB 1.380 75 residues pruned to eliminate duplicates Z: 74 30.075 2.082 0.593 0.412 0.877 0.507 CB 1.327 74 residues pruned to eliminate duplicates Z: 74 39.259 2.175 0.722 0.473 0.932 0.603 CB 1.353 74 residues pruned to eliminate duplicates Z: 30 22.530 2.039 0.652 0.539 0.931 0.621 CB 1.284 30 residues pruned to eliminate duplicates Z: 64 34.172 2.131 0.602 0.475 0.937 0.667 CB 1.382 64 residues pruned to eliminate duplicates Z: 44 29.605 2.113 0.707 0.555 0.907 0.651 CB 1.307 44 residues pruned to eliminate duplicates Z: 77 37.808 2.137 0.661 0.474 0.921 0.632 CB 1.362 77 residues pruned to eliminate duplicates Z: 53 31.039 2.097 0.619 0.505 0.942 0.558 CB 1.338 53 residues pruned to eliminate duplicates Z: 98 41.039 2.082 0.614 0.511 0.918 0.433 CB 1.336 98 residues pruned to eliminate duplicates Z: 72 36.683 2.171 0.711 0.451 0.930 0.549 CB 1.326 72 residues pruned to eliminate duplicates Z: 42 23.757 2.088 0.671 0.383 0.854 0.634 CB 1.411 42 residues pruned to eliminate duplicates Z: 50 26.251 2.093 0.594 0.433 0.898 0.612 CB 1.342 50 residues pruned to eliminate duplicates Z: 35 24.528 2.216 0.696 0.386 0.912 0.647 CB 1.386 35 residues pruned to eliminate duplicates Z: 37 24.479 2.165 0.668 0.382 0.889 0.611 CB 1.441 37 residues pruned to eliminate duplicates Z: 51 29.225 2.129 0.697 0.463 0.920 0.480 CB 1.291 51 residues pruned to eliminate duplicates Z: 37 26.527 2.171 0.680 0.379 0.944 0.667 CB 1.460 37 residues pruned to eliminate duplicates Z: 86 33.640 2.078 0.611 0.421 0.906 0.541 CB 1.306 86 residues pruned to eliminate duplicates Z: 35 26.937 2.225 0.795 0.402 0.882 0.588 CB 1.453 35 residues pruned to eliminate duplicates Z: 74 38.250 2.151 0.774 0.478 0.890 0.562 CB 1.347 74 residues pruned to eliminate duplicates Z: 64 29.423 2.090 0.607 0.436 0.889 0.476 CB 1.327 64 residues pruned to eliminate duplicates Z: 40 25.883 2.070 0.774 0.382 0.897 0.641 CB 1.426 40 residues pruned to eliminate duplicates Z: 53 31.946 2.154 0.716 0.462 0.904 0.596 CB 1.377 53 residues pruned to eliminate duplicates Z: 98 47.659 2.120 0.712 0.521 0.928 0.557 CB 1.407 98 residues pruned to eliminate duplicates Z: 74 37.367 2.156 0.680 0.464 0.918 0.562 CB 1.366 74 residues pruned to eliminate duplicates Z: 37 17.950 2.054 0.525 0.340 0.806 0.472 CB 1.412 37 residues pruned to eliminate duplicates Z: 22 21.461 2.130 0.712 0.488 0.905 0.524 CB 1.437 22 residues pruned to eliminate duplicates Z: 22 25.967 2.160 0.849 0.505 0.952 0.524 CB 1.482 22 residues pruned to eliminate duplicates Z: 22 22.890 2.161 0.684 0.479 0.952 0.619 CB 1.472 22 residues pruned to eliminate duplicates Z: 24 20.407 2.107 0.839 0.480 0.870 0.609 CB 1.289 24 residues pruned to eliminate duplicates Z: 22 23.290 2.170 0.760 0.472 0.952 0.476 CB 1.438 22 residues pruned to eliminate duplicates Z: 41 29.369 2.118 0.727 0.459 0.925 0.650 CB 1.430 41 residues pruned to eliminate duplicates Z: 22 25.433 2.192 0.865 0.484 0.952 0.667 CB 1.449 22 residues pruned to eliminate duplicates Z: 23 24.641 2.145 0.788 0.474 0.955 0.591 CB 1.474 23 residues pruned to eliminate duplicates Z: 14 19.710 2.097 0.887 0.384 1.000 0.385 CB 1.563 14 residues pruned to eliminate duplicates Z: 20 23.849 2.167 0.874 0.514 0.895 0.526 CB 1.485 20 residues pruned to eliminate duplicates Z: 20 16.238 2.025 0.594 0.340 0.895 0.526 CB 1.536 20 residues pruned to eliminate duplicates Z: 43 35.802 2.069 0.804 0.596 0.833 0.595 CA 1.620 43 residues pruned to eliminate duplicates Z: 194 68.293 2.200 0.726 0.443 0.902 0.617 CB 1.522 194 residues pruned to eliminate duplicates Z: 44 41.784 2.171 0.761 0.549 0.930 0.605 CB 1.708 44 residues pruned to eliminate duplicates Z: 42 34.687 2.135 0.653 0.531 0.902 0.659 CB 1.650 42 residues pruned to eliminate duplicates Z: 24 28.337 2.146 0.812 0.603 0.870 0.478 CB 1.584 24 residues pruned to eliminate duplicates Z: 92 50.801 2.173 0.751 0.458 0.934 0.527 CB 1.564 92 residues pruned to eliminate duplicates Z: 77 50.524 2.222 0.765 0.522 0.934 0.618 CB 1.547 77 residues pruned to eliminate duplicates Z: 34 35.847 2.161 0.718 0.552 0.939 0.545 CB 1.701 34 residues pruned to eliminate duplicates Z: 33 29.306 2.164 0.717 0.531 0.844 0.531 CB 1.603 33 residues pruned to eliminate duplicates Z: 25 30.588 2.163 0.756 0.632 0.875 0.583 CB 1.660 25 residues pruned to eliminate duplicates Z: 69 51.973 2.247 0.916 0.529 0.926 0.500 CB 1.535 69 residues pruned to eliminate duplicates Z: 175 62.728 2.201 0.618 0.456 0.914 0.580 CB 1.528 175 residues pruned to eliminate duplicates Z: 31 35.214 2.186 0.883 0.536 0.900 0.533 CB 1.675 31 residues pruned to eliminate duplicates Z: 25 32.876 2.178 0.716 0.614 0.958 0.542 CB 1.681 25 residues pruned to eliminate duplicates Z: 29 30.402 2.003 0.771 0.638 0.929 0.393 CB 1.533 29 residues pruned to eliminate duplicates Z: 26 29.629 2.114 0.681 0.610 0.920 0.400 CB 1.633 26 residues pruned to eliminate duplicates Z: 24 28.243 2.108 0.631 0.626 0.913 0.522 CB 1.666 24 residues pruned to eliminate duplicates Z: 34 30.192 2.032 0.854 0.531 0.879 0.545 CB 1.540 34 residues pruned to eliminate duplicates Z: 17 28.907 2.138 0.898 0.677 0.938 0.375 CB 1.614 17 residues pruned to eliminate duplicates Z: 30 30.802 2.129 0.702 0.582 0.931 0.586 CB 1.567 30 residues pruned to eliminate duplicates Z: 193 70.051 2.189 0.711 0.465 0.917 0.589 CB 1.526 193 residues pruned to eliminate duplicates Z: 73 40.212 2.089 0.732 0.507 0.903 0.486 CB 1.440 73 residues pruned to eliminate duplicates Z: 16 18.204 2.113 0.516 0.506 0.933 0.667 CB 1.562 16 residues pruned to eliminate duplicates Z: 52 29.077 2.078 0.615 0.403 0.863 0.529 CB 1.558 52 residues pruned to eliminate duplicates Z: 16 13.872 2.120 0.444 0.456 0.800 0.467 CB 1.529 16 residues pruned to eliminate duplicates Z: 16 22.850 2.072 0.787 0.532 1.000 0.667 CB 1.544 16 residues pruned to eliminate duplicates Z: 157 60.003 2.196 0.655 0.459 0.917 0.603 CB 1.505 157 residues pruned to eliminate duplicates Z: 34 44.165 2.233 0.771 0.649 0.970 0.727 CB 1.746 34 residues pruned to eliminate duplicates Z: 172 66.684 2.202 0.729 0.463 0.901 0.620 CB 1.545 172 residues pruned to eliminate duplicates Z: 51 49.334 2.214 0.799 0.625 0.940 0.680 CB 1.656 51 residues pruned to eliminate duplicates Z: 50 35.639 2.129 0.709 0.469 0.918 0.633 CB 1.572 50 residues pruned to eliminate duplicates Z: 168 69.041 2.220 0.707 0.481 0.910 0.629 CB 1.579 168 residues pruned to eliminate duplicates Z: 171 67.310 2.191 0.731 0.474 0.918 0.582 CB 1.522 171 residues pruned to eliminate duplicates Z: 77 52.767 2.228 0.807 0.530 0.934 0.658 CB 1.563 77 residues pruned to eliminate duplicates Z: 48 36.709 2.223 0.896 0.431 0.894 0.702 CB 1.527 48 residues pruned to eliminate duplicates Z: 18 8.892 2.017 0.571 0.112 0.765 0.412 CB 1.455 18 residues pruned to eliminate duplicates Z: 154 69.905 2.215 0.797 0.472 0.941 0.569 CB 1.552 154 residues pruned to eliminate duplicates Z: 135 60.151 2.219 0.747 0.465 0.896 0.604 CB 1.550 135 residues pruned to eliminate duplicates Z: 27 24.861 2.165 0.917 0.378 0.923 0.654 CB 1.450 27 residues pruned to eliminate duplicates Z: 124 54.072 2.196 0.707 0.440 0.927 0.602 CB 1.493 124 residues pruned to eliminate duplicates Z: 123 57.580 2.228 0.719 0.456 0.926 0.631 CB 1.536 123 residues pruned to eliminate duplicates Z: 46 42.408 2.188 0.854 0.524 0.911 0.733 CB 1.670 46 residues pruned to eliminate duplicates Z: 35 28.062 2.199 0.941 0.357 0.882 0.529 CB 1.491 35 residues pruned to eliminate duplicates Z: 55 37.496 2.162 0.820 0.453 0.870 0.648 CB 1.564 55 residues pruned to eliminate duplicates Z: 16 7.620 1.970 0.670 0.097 0.800 0.400 CB 1.252 16 residues pruned to eliminate duplicates Z: 114 52.976 2.208 0.626 0.461 0.938 0.593 CB 1.540 114 residues pruned to eliminate duplicates Z: 57 43.881 2.275 0.813 0.526 0.964 0.661 CB 1.437 57 residues pruned to eliminate duplicates Z: 113 56.239 2.237 0.683 0.475 0.929 0.625 CB 1.559 113 residues pruned to eliminate duplicates Z: 81 51.384 2.250 0.807 0.523 0.887 0.637 CB 1.556 81 residues pruned to eliminate duplicates Z: 106 47.254 2.159 0.714 0.441 0.914 0.600 CB 1.449 106 residues pruned to eliminate duplicates Z: 157 64.141 2.213 0.665 0.477 0.910 0.571 CB 1.566 157 residues pruned to eliminate duplicates Z: 30 39.611 2.351 0.875 0.647 0.931 0.690 CB 1.562 30 residues pruned to eliminate duplicates Z: 31 39.339 2.326 0.880 0.639 0.933 0.667 CB 1.545 31 residues pruned to eliminate duplicates Z: 112 58.333 2.243 0.723 0.491 0.937 0.622 CB 1.544 112 residues pruned to eliminate duplicates Z: 131 56.629 2.212 0.680 0.470 0.900 0.569 CB 1.531 131 residues pruned to eliminate duplicates Z: 124 50.277 2.200 0.654 0.433 0.894 0.585 CB 1.494 124 residues pruned to eliminate duplicates Z: 89 38.700 2.157 0.601 0.399 0.875 0.591 CB 1.518 89 residues pruned to eliminate duplicates Z: 57 38.207 2.295 0.699 0.498 0.875 0.589 CB 1.499 57 residues pruned to eliminate duplicates Z: 98 45.376 2.168 0.662 0.442 0.907 0.608 CB 1.496 98 residues pruned to eliminate duplicates Z: 86 46.280 2.201 0.679 0.431 0.929 0.565 CB 1.570 86 residues pruned to eliminate duplicates Z: 34 20.872 2.123 0.623 0.352 0.939 0.485 CB 1.317 34 residues pruned to eliminate duplicates Z: 32 20.728 2.171 0.670 0.371 0.871 0.516 CB 1.352 32 residues pruned to eliminate duplicates Z: 85 43.271 2.184 0.625 0.421 0.929 0.595 CB 1.555 85 residues pruned to eliminate duplicates Z: 87 43.674 2.165 0.629 0.423 0.942 0.570 CB 1.535 87 residues pruned to eliminate duplicates Z: 84 41.503 2.190 0.641 0.428 0.892 0.590 CB 1.532 84 residues pruned to eliminate duplicates Z: 85 44.482 2.194 0.680 0.435 0.905 0.583 CB 1.557 85 residues pruned to eliminate duplicates Z: 65 36.238 2.157 0.673 0.401 0.938 0.531 CB 1.485 65 residues pruned to eliminate duplicates Z: 84 41.857 2.190 0.625 0.424 0.916 0.602 CB 1.527 84 residues pruned to eliminate duplicates Z: 65 35.675 2.163 0.667 0.381 0.969 0.484 CB 1.450 65 residues pruned to eliminate duplicates Z: 105 48.295 2.184 0.588 0.453 0.933 0.587 CB 1.536 105 residues pruned to eliminate duplicates Z: 85 42.803 2.182 0.706 0.422 0.881 0.583 CB 1.545 85 residues pruned to eliminate duplicates Z: 87 45.213 2.192 0.636 0.434 0.942 0.663 CB 1.546 87 residues pruned to eliminate duplicates Z: 29 21.966 2.197 0.665 0.391 0.893 0.536 CB 1.426 29 residues pruned to eliminate duplicates Z: 89 44.089 2.244 0.659 0.455 0.886 0.568 CB 1.492 89 residues pruned to eliminate duplicates Z: 86 43.086 2.167 0.642 0.418 0.929 0.576 CB 1.538 86 residues pruned to eliminate duplicates Z: 109 53.198 2.181 0.725 0.427 0.963 0.565 CB 1.525 109 residues pruned to eliminate duplicates Z: 85 41.959 2.172 0.628 0.429 0.917 0.631 CB 1.520 85 residues pruned to eliminate duplicates Z: 86 45.870 2.180 0.715 0.424 0.929 0.529 CB 1.550 86 residues pruned to eliminate duplicates Z: 85 44.908 2.186 0.666 0.419 0.940 0.512 CB 1.557 85 residues pruned to eliminate duplicates Z: 90 50.003 2.227 0.768 0.449 0.955 0.551 CB 1.486 90 residues pruned to eliminate duplicates Z: 87 47.969 2.202 0.642 0.445 0.953 0.616 CB 1.587 87 residues pruned to eliminate duplicates Z: 86 45.287 2.179 0.706 0.421 0.941 0.671 CB 1.525 86 residues pruned to eliminate duplicates Z: 84 43.421 2.188 0.665 0.420 0.928 0.614 CB 1.532 84 residues pruned to eliminate duplicates Z: 66 36.763 2.137 0.627 0.427 0.969 0.646 CB 1.460 66 residues pruned to eliminate duplicates Z: 87 48.824 2.191 0.722 0.435 0.965 0.640 CB 1.546 87 residues pruned to eliminate duplicates Z: 112 59.785 2.238 0.794 0.475 0.946 0.613 CB 1.532 112 residues pruned to eliminate duplicates Z: 58 38.025 2.188 0.586 0.446 0.930 0.632 CB 1.650 58 residues pruned to eliminate duplicates Z: 86 43.296 2.177 0.670 0.425 0.918 0.588 CB 1.521 86 residues pruned to eliminate duplicates Z: 86 44.261 2.167 0.719 0.425 0.918 0.624 CB 1.519 86 residues pruned to eliminate duplicates Z: 86 45.997 2.161 0.717 0.431 0.941 0.635 CB 1.535 86 residues pruned to eliminate duplicates Z: 56 38.742 2.180 0.594 0.465 0.945 0.600 CB 1.647 56 residues pruned to eliminate duplicates Z: 84 46.999 2.198 0.733 0.428 0.940 0.639 CB 1.553 84 residues pruned to eliminate duplicates Z: 89 44.993 2.178 0.690 0.423 0.932 0.636 CB 1.516 89 residues pruned to eliminate duplicates Z: 58 36.502 2.157 0.711 0.453 0.877 0.632 CB 1.567 58 residues pruned to eliminate duplicates Z: 85 43.731 2.172 0.658 0.442 0.917 0.583 CB 1.535 85 residues pruned to eliminate duplicates Z: 85 44.151 2.195 0.678 0.436 0.893 0.631 CB 1.565 85 residues pruned to eliminate duplicates Z: 83 44.979 2.206 0.695 0.436 0.915 0.671 CB 1.551 83 residues pruned to eliminate duplicates Z: 140 58.239 2.204 0.766 0.426 0.906 0.604 CB 1.512 140 residues pruned to eliminate duplicates Z: 85 46.029 2.187 0.693 0.421 0.952 0.607 CB 1.547 85 residues pruned to eliminate duplicates Z: 65 36.441 2.176 0.693 0.381 0.938 0.609 CB 1.496 65 residues pruned to eliminate duplicates Z: 84 46.235 2.195 0.721 0.432 0.928 0.590 CB 1.554 84 residues pruned to eliminate duplicates Z: 85 42.870 2.165 0.721 0.417 0.893 0.571 CB 1.534 85 residues pruned to eliminate duplicates Z: 87 42.667 2.177 0.638 0.417 0.942 0.663 CB 1.494 87 residues pruned to eliminate duplicates Z: 88 41.607 2.156 0.725 0.394 0.885 0.621 CB 1.516 88 residues pruned to eliminate duplicates Z: 56 38.921 2.161 0.666 0.443 0.945 0.691 CB 1.635 56 residues pruned to eliminate duplicates Z: 95 41.592 2.168 0.635 0.408 0.883 0.617 CB 1.510 95 residues pruned to eliminate duplicates Z: 89 41.761 2.180 0.646 0.420 0.898 0.580 CB 1.502 89 residues pruned to eliminate duplicates Z: 62 34.981 2.167 0.612 0.412 0.918 0.639 CB 1.531 62 residues pruned to eliminate duplicates Z: 103 46.302 2.177 0.660 0.413 0.931 0.588 CB 1.491 103 residues pruned to eliminate duplicates Z: 116 49.641 2.182 0.694 0.402 0.930 0.522 CB 1.492 116 residues pruned to eliminate duplicates Z: 86 44.416 2.180 0.711 0.411 0.941 0.624 CB 1.506 86 residues pruned to eliminate duplicates Z: 37 25.770 2.145 0.640 0.345 0.917 0.583 CB 1.576 37 residues pruned to eliminate duplicates Z: 21 9.557 1.767 0.365 0.427 0.750 0.500 CA 1.275 21 residues pruned to eliminate duplicates Z: 112 55.675 2.235 0.757 0.468 0.910 0.658 CB 1.528 112 residues pruned to eliminate duplicates Z: 131 58.496 2.208 0.734 0.478 0.908 0.615 CB 1.510 131 residues pruned to eliminate duplicates Z: 86 43.429 2.157 0.642 0.412 0.941 0.624 CB 1.549 86 residues pruned to eliminate duplicates Z: 113 59.388 2.246 0.756 0.481 0.938 0.571 CB 1.547 113 residues pruned to eliminate duplicates Z: 84 43.847 2.194 0.724 0.427 0.880 0.566 CB 1.559 84 residues pruned to eliminate duplicates Z: 105 51.146 2.173 0.698 0.447 0.942 0.596 CB 1.523 105 residues pruned to eliminate duplicates Z: 57 36.195 2.172 0.597 0.447 0.893 0.643 CB 1.650 57 residues pruned to eliminate duplicates Z: 23 22.637 2.173 0.480 0.567 0.864 0.591 CA 1.628 23 residues pruned to eliminate duplicates Z: 86 41.844 2.179 0.660 0.418 0.918 0.576 CB 1.489 86 residues pruned to eliminate duplicates Z: 27 22.773 2.065 0.615 0.471 0.885 0.577 CB 1.558 27 residues pruned to eliminate duplicates Z: 83 44.697 2.198 0.701 0.411 0.927 0.598 CB 1.565 83 residues pruned to eliminate duplicates Z: 35 29.800 2.187 0.643 0.522 0.853 0.618 CB 1.632 35 residues pruned to eliminate duplicates Z: 85 40.861 2.180 0.684 0.388 0.893 0.583 CB 1.532 85 residues pruned to eliminate duplicates Z: 117 52.580 2.167 0.739 0.424 0.905 0.543 CB 1.550 117 residues pruned to eliminate duplicates Z: 85 42.206 2.202 0.651 0.415 0.893 0.607 CB 1.550 85 residues pruned to eliminate duplicates Z: 112 53.015 2.202 0.781 0.450 0.901 0.577 CB 1.499 112 residues pruned to eliminate duplicates Z: 56 37.797 2.180 0.672 0.436 0.909 0.564 CB 1.643 56 residues pruned to eliminate duplicates Z: 29 24.363 2.061 0.704 0.492 0.857 0.607 CA 1.543 29 residues pruned to eliminate duplicates Z: 93 48.670 2.180 0.733 0.433 0.924 0.576 CB 1.559 93 residues pruned to eliminate duplicates Z: 23 29.943 2.211 0.898 0.570 0.864 0.682 CB 1.647 23 residues pruned to eliminate duplicates Z: 23 31.530 2.136 0.954 0.587 0.909 0.727 CB 1.630 23 residues pruned to eliminate duplicates Z: 59 40.152 2.169 0.801 0.425 0.914 0.552 CB 1.597 59 residues pruned to eliminate duplicates Z: 166 73.115 2.219 0.813 0.474 0.921 0.685 CB 1.577 166 residues pruned to eliminate duplicates Z: 104 51.569 2.185 0.797 0.439 0.903 0.592 CB 1.525 104 residues pruned to eliminate duplicates Z: 86 43.039 2.143 0.755 0.404 0.929 0.624 CB 1.476 86 residues pruned to eliminate duplicates Z: 99 52.758 2.200 0.835 0.429 0.929 0.602 CB 1.531 99 residues pruned to eliminate duplicates Z: 31 31.682 2.160 0.930 0.499 0.900 0.600 CB 1.543 31 residues pruned to eliminate duplicates Z: 102 42.197 2.130 0.758 0.380 0.881 0.515 CB 1.445 102 residues pruned to eliminate duplicates Z: 18 21.270 2.120 0.889 0.486 0.882 0.588 CB 1.480 18 residues pruned to eliminate duplicates Z: 59 34.739 2.177 0.716 0.439 0.879 0.586 CB 1.479 59 residues pruned to eliminate duplicates Z: 87 58.025 2.218 0.915 0.554 0.907 0.651 CB 1.541 87 residues pruned to eliminate duplicates Z: 26 26.822 2.182 0.906 0.498 0.880 0.640 CB 1.468 26 residues pruned to eliminate duplicates Z: 19 31.240 2.246 0.705 0.673 1.000 0.778 CA 1.639 19 residues pruned to eliminate duplicates Z: 25 26.333 2.221 0.677 0.499 0.958 0.583 CB 1.508 25 residues pruned to eliminate duplicates Z: 19 28.586 2.242 0.782 0.599 0.944 0.667 CB 1.624 19 residues pruned to eliminate duplicates Z: 20 29.770 2.165 0.833 0.588 1.000 0.789 CA 1.582 20 residues pruned to eliminate duplicates Z: 32 21.518 2.107 0.738 0.444 0.871 0.516 CB 1.284 32 residues pruned to eliminate duplicates Z: 27 25.227 2.035 0.791 0.505 0.962 0.769 CB 1.405 27 residues pruned to eliminate duplicates Z: 26 20.945 2.073 0.670 0.511 0.920 0.800 CB 1.301 26 residues pruned to eliminate duplicates Z: 20 27.643 2.136 0.880 0.574 0.947 0.684 CB 1.552 20 residues pruned to eliminate duplicates Z: 23 21.624 2.008 0.802 0.581 0.864 0.727 CB 1.366 23 residues pruned to eliminate duplicates Z: 19 30.698 2.217 0.872 0.626 1.000 0.778 CB 1.548 19 residues pruned to eliminate duplicates Z: 22 28.754 2.062 1.069 0.578 0.905 0.762 CA 1.508 22 residues pruned to eliminate duplicates Z: 21 24.826 2.071 0.883 0.547 0.900 0.700 CB 1.511 21 residues pruned to eliminate duplicates Z: 126 56.595 2.191 0.694 0.458 0.936 0.544 CB 1.522 126 residues pruned to eliminate duplicates Z: 125 57.002 2.193 0.681 0.479 0.919 0.573 CB 1.543 125 residues pruned to eliminate duplicates Z: 66 43.973 2.152 0.838 0.513 0.877 0.631 CB 1.553 66 residues pruned to eliminate duplicates Z: 130 59.265 2.226 0.731 0.463 0.915 0.651 CB 1.536 130 residues pruned to eliminate duplicates Z: 21 33.795 2.387 0.995 0.555 0.900 0.750 CB 1.671 21 residues pruned to eliminate duplicates Z: 30 38.079 2.341 0.802 0.601 0.966 0.690 CB 1.576 30 residues pruned to eliminate duplicates Z: 113 53.377 2.227 0.676 0.460 0.929 0.536 CB 1.515 113 residues pruned to eliminate duplicates Z: 111 56.856 2.249 0.702 0.481 0.927 0.645 CB 1.558 111 residues pruned to eliminate duplicates Z: 30 42.588 2.365 0.892 0.646 0.966 0.724 CB 1.597 30 residues pruned to eliminate duplicates Z: 125 53.001 2.204 0.705 0.444 0.895 0.597 CB 1.499 125 residues pruned to eliminate duplicates Z: 163 67.785 2.218 0.723 0.475 0.920 0.617 CB 1.554 163 residues pruned to eliminate duplicates Z: 109 50.197 2.219 0.602 0.467 0.907 0.630 CB 1.548 109 residues pruned to eliminate duplicates Z: 109 53.365 2.229 0.641 0.489 0.917 0.648 CB 1.549 109 residues pruned to eliminate duplicates Z: 91 48.018 2.230 0.667 0.445 0.956 0.522 CB 1.508 91 residues pruned to eliminate duplicates Z: 34 26.181 2.118 0.753 0.458 0.909 0.606 CB 1.409 34 residues pruned to eliminate duplicates Z: 27 28.123 2.110 0.792 0.508 0.962 0.615 CB 1.506 27 residues pruned to eliminate duplicates Z: 63 39.059 2.151 0.740 0.471 0.919 0.581 CB 1.484 63 residues pruned to eliminate duplicates Z: 26 31.003 2.209 0.939 0.537 0.920 0.760 CB 1.518 26 residues pruned to eliminate duplicates Z: 71 39.532 2.190 0.840 0.395 0.914 0.671 CB 1.434 71 residues pruned to eliminate duplicates Z: 32 27.717 2.135 0.811 0.483 0.935 0.548 CB 1.400 32 residues pruned to eliminate duplicates Z: 64 38.965 2.134 0.729 0.482 0.937 0.587 CB 1.447 64 residues pruned to eliminate duplicates Z: 37 26.675 2.150 0.667 0.457 0.833 0.528 CB 1.556 37 residues pruned to eliminate duplicates Z: 62 40.022 2.186 0.714 0.485 0.918 0.623 CB 1.513 71 residues pruned to eliminate duplicates Z: 7 5.602 1.716 0.204 0.504 1.000 0.500 CA 1.102 Z: 6 5.949 1.763 0.499 0.489 1.000 0.600 CA 1.018 6 residues pruned to eliminate duplicates Z: 30 29.660 2.193 0.655 0.515 0.931 0.586 CB 1.606 37 residues pruned to eliminate duplicates Z: 6 5.426 1.596 0.495 0.471 1.000 0.400 CA 1.048 6 residues pruned to eliminate duplicates Z: 37 32.112 2.166 0.676 0.487 0.917 0.556 CB 1.630 37 residues pruned to eliminate duplicates Z: 31 29.027 2.159 0.682 0.476 0.933 0.633 CA 1.602 31 residues pruned to eliminate duplicates Z: 63 40.055 2.155 0.730 0.468 0.935 0.613 CB 1.507 63 residues pruned to eliminate duplicates Z: 38 26.992 2.122 0.589 0.446 0.865 0.541 CB 1.609 38 residues pruned to eliminate duplicates Z: 38 29.630 2.126 0.684 0.462 0.892 0.514 CA 1.586 38 residues pruned to eliminate duplicates Z: 30 27.961 2.189 0.652 0.478 0.931 0.621 CB 1.576 30 residues pruned to eliminate duplicates Z: 20 20.765 2.115 0.841 0.497 0.789 0.526 CB 1.555 20 residues pruned to eliminate duplicates Z: 29 32.252 2.238 0.744 0.537 0.929 0.571 CB 1.622 29 residues pruned to eliminate duplicates Z: 33 27.399 2.120 0.701 0.482 0.906 0.594 CB 1.509 33 residues pruned to eliminate duplicates Z: 62 42.240 2.162 0.804 0.484 0.918 0.574 CB 1.535 62 residues pruned to eliminate duplicates Z: 29 30.203 2.228 0.659 0.521 0.929 0.500 CB 1.628 29 residues pruned to eliminate duplicates Z: 30 27.545 2.193 0.611 0.512 0.897 0.552 CB 1.595 30 residues pruned to eliminate duplicates Z: 30 28.831 2.198 0.674 0.524 0.862 0.655 CB 1.648 30 residues pruned to eliminate duplicates Z: 63 36.941 2.120 0.794 0.471 0.871 0.645 CB 1.458 63 residues pruned to eliminate duplicates Z: 29 31.826 2.230 0.790 0.514 0.929 0.536 CB 1.599 29 residues pruned to eliminate duplicates Z: 39 28.183 2.154 0.690 0.445 0.842 0.605 CB 1.578 39 residues pruned to eliminate duplicates Z: 30 30.763 2.176 0.794 0.531 0.931 0.621 CB 1.525 30 residues pruned to eliminate duplicates Z: 62 39.636 2.193 0.685 0.486 0.918 0.607 CB 1.518 62 residues pruned to eliminate duplicates 317 residues left after pruning, divided into chains as follows: A: 9 B: 308 CC for partial structure against native data = 45.14 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.464, Connect. = 0.752 for dens.mod. cycle 1 = 0.300, Contrast = 0.532, Connect. = 0.779 for dens.mod. cycle 2 = 0.300, Contrast = 0.637, Connect. = 0.805 for dens.mod. cycle 3 = 0.300, Contrast = 0.647, Connect. = 0.806 for dens.mod. cycle 4 = 0.300, Contrast = 0.659, Connect. = 0.808 for dens.mod. cycle 5 = 0.300, Contrast = 0.663, Connect. = 0.809 for dens.mod. cycle 6 = 0.300, Contrast = 0.669, Connect. = 0.810 for dens.mod. cycle 7 = 0.300, Contrast = 0.671, Connect. = 0.811 for dens.mod. cycle 8 = 0.300, Contrast = 0.674, Connect. = 0.812 for dens.mod. cycle 9 = 0.300, Contrast = 0.675, Connect. = 0.812 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1738 peaks > 0.5 sigma used to seed fragment search Space for about 436 unique residues taking solvent into account 393 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 28.228 2.265 0.659 0.811 1.000 0.667 CB 1.480 B: 45 27.950 2.131 0.708 0.406 0.841 0.568 CB 1.520 C: 16 29.481 2.227 0.779 0.836 1.000 0.467 CB 1.438 16 residues pruned to eliminate duplicates D: 21 41.101 2.332 1.067 0.644 0.950 0.700 CB 1.754 E: 19 13.527 1.953 0.520 0.362 0.944 0.278 CB 1.319 F: 35 26.250 2.151 0.713 0.412 0.941 0.647 CB 1.423 18 residues pruned to eliminate duplicates G: 30 30.268 2.190 0.762 0.491 0.897 0.586 CA 1.640 30 residues pruned to eliminate duplicates H: 16 27.138 2.181 0.588 0.847 1.000 0.800 CB 1.502 16 residues pruned to eliminate duplicates I: 14 34.085 2.424 0.715 0.847 1.000 0.692 CB 1.688 16 residues pruned to eliminate duplicates J: 28 27.062 2.176 0.711 0.486 0.889 0.556 CB 1.596 28 residues pruned to eliminate duplicates K: 18 39.550 2.244 0.827 0.817 1.000 0.706 CB 1.776 L: 16 36.445 2.272 0.860 0.851 1.000 0.667 CB 1.649 14 residues pruned to eliminate duplicates M: 25 28.900 2.123 0.873 0.579 0.917 0.750 CB 1.500 8 residues pruned to eliminate duplicates N: 16 37.174 2.305 1.044 0.815 1.000 0.733 CA 1.550 16 residues pruned to eliminate duplicates O: 48 31.694 2.204 0.840 0.331 0.957 0.617 CB 1.433 P: 19 39.387 2.177 0.837 0.790 1.000 0.778 CB 1.800 19 residues pruned to eliminate duplicates Q: 11 19.790 2.112 0.737 0.876 0.900 0.900 CB 1.377 11 residues pruned to eliminate duplicates R: 90 43.017 2.178 0.632 0.441 0.921 0.596 CB 1.480 71 residues pruned to eliminate duplicates S: 21 36.993 2.327 1.055 0.613 0.900 0.800 CB 1.727 21 residues pruned to eliminate duplicates T: 14 24.625 1.994 0.670 0.863 1.000 0.769 CA 1.505 U: 50 33.061 2.156 0.738 0.454 0.878 0.673 CB 1.505 18 residues pruned to eliminate duplicates V: 29 33.184 2.219 0.814 0.546 0.929 0.643 CA 1.604 29 residues pruned to eliminate duplicates W: 18 38.956 2.218 0.911 0.819 0.941 0.824 CB 1.795 18 residues pruned to eliminate duplicates X: 47 44.677 2.103 0.902 0.678 0.935 0.717 CB 1.496 50 residues pruned to eliminate duplicates Y: 9 17.434 2.102 0.599 0.909 1.000 0.875 CA 1.301 9 residues pruned to eliminate duplicates Z: 62 35.209 2.143 0.569 0.421 0.918 0.623 CB 1.585 62 residues pruned to eliminate duplicates Z: 83 40.279 2.192 0.614 0.423 0.878 0.561 CB 1.552 83 residues pruned to eliminate duplicates Z: 16 27.751 2.231 0.799 0.780 0.933 0.667 CB 1.495 16 residues pruned to eliminate duplicates Z: 18 37.250 2.154 0.768 0.851 1.000 0.588 CA 1.756 18 residues pruned to eliminate duplicates Z: 19 10.008 1.986 0.248 0.343 0.833 0.500 CB 1.356 19 residues pruned to eliminate duplicates Z: 35 23.952 2.167 0.637 0.391 0.941 0.618 CB 1.382 35 residues pruned to eliminate duplicates Z: 20 30.224 2.226 0.878 0.578 0.895 0.684 CA 1.720 20 residues pruned to eliminate duplicates Z: 42 41.809 2.217 0.694 0.553 0.927 0.537 CB 1.782 42 residues pruned to eliminate duplicates Z: 14 28.422 2.092 0.954 0.868 0.923 0.846 CB 1.527 14 residues pruned to eliminate duplicates Z: 16 33.460 2.307 0.837 0.767 1.000 0.467 CA 1.608 15 residues pruned to eliminate duplicates Z: 15 28.567 2.253 0.797 0.856 0.857 0.357 CB 1.622 15 residues pruned to eliminate duplicates Z: 21 26.239 1.990 0.729 0.866 0.950 0.700 CA 1.314 Z: 16 32.586 2.207 0.981 0.847 0.933 0.533 CB 1.531 16 residues pruned to eliminate duplicates Z: 37 23.024 2.118 0.676 0.383 0.889 0.556 CB 1.378 37 residues pruned to eliminate duplicates Z: 19 33.392 2.130 0.598 0.808 1.000 0.722 CB 1.767 19 residues pruned to eliminate duplicates Z: 14 24.137 2.000 0.550 0.895 1.000 0.923 CB 1.548 14 residues pruned to eliminate duplicates Z: 42 37.280 2.178 0.812 0.474 0.976 0.537 CB 1.553 42 residues pruned to eliminate duplicates Z: 9 14.213 1.935 0.304 0.829 1.000 0.625 CB 1.499 7 residues pruned to eliminate duplicates Z: 65 35.340 2.141 0.663 0.380 0.953 0.594 CB 1.480 65 residues pruned to eliminate duplicates Z: 6 9.901 1.943 0.471 0.824 0.800 0.600 CA 1.463 6 residues pruned to eliminate duplicates Z: 70 35.810 2.039 0.618 0.626 0.913 0.580 CB 1.270 42 residues pruned to eliminate duplicates Z: 9 17.884 2.096 0.626 0.918 1.000 0.750 CA 1.309 9 residues pruned to eliminate duplicates Z: 15 22.590 2.227 0.770 0.601 0.929 0.571 CB 1.498 13 residues pruned to eliminate duplicates Z: 42 40.526 2.229 0.640 0.577 0.902 0.561 CB 1.781 42 residues pruned to eliminate duplicates Z: 67 36.018 2.147 0.634 0.398 0.955 0.652 CB 1.475 67 residues pruned to eliminate duplicates Z: 9 10.588 1.962 0.545 0.788 0.750 0.625 CB 1.278 9 residues pruned to eliminate duplicates Z: 84 41.757 2.189 0.660 0.421 0.892 0.639 CB 1.536 84 residues pruned to eliminate duplicates Z: 85 41.600 2.170 0.661 0.424 0.893 0.619 CB 1.527 85 residues pruned to eliminate duplicates Z: 13 31.399 2.215 0.828 0.892 1.000 0.667 CA 1.608 13 residues pruned to eliminate duplicates Z: 30 28.272 2.173 0.719 0.513 0.862 0.552 CB 1.610 30 residues pruned to eliminate duplicates Z: 14 22.086 2.111 0.463 0.824 1.000 0.846 CA 1.498 14 residues pruned to eliminate duplicates Z: 14 25.343 2.079 0.525 0.900 1.000 0.769 CA 1.583 14 residues pruned to eliminate duplicates Z: 15 33.428 2.297 0.999 0.828 0.929 0.500 CB 1.577 15 residues pruned to eliminate duplicates Z: 13 31.253 2.217 0.802 0.907 1.000 0.833 CA 1.604 13 residues pruned to eliminate duplicates Z: 74 39.940 2.178 0.612 0.439 0.945 0.589 CB 1.501 74 residues pruned to eliminate duplicates Z: 124 54.209 2.218 0.707 0.440 0.902 0.577 CB 1.522 108 residues pruned to eliminate duplicates Z: 9 20.123 2.094 1.118 0.903 0.875 0.750 CB 1.307 9 residues pruned to eliminate duplicates Z: 12 19.556 2.000 0.426 0.855 1.000 0.727 CA 1.526 12 residues pruned to eliminate duplicates Z: 10 22.469 2.121 1.116 0.830 0.889 0.778 CB 1.411 10 residues pruned to eliminate duplicates Z: 6 4.340 1.813 -0.071 0.600 1.000 0.600 CB 1.048 6 residues pruned to eliminate duplicates Z: 17 11.721 1.805 0.605 0.349 0.875 0.500 CB 1.362 16 residues pruned to eliminate duplicates Z: 11 16.588 1.965 0.446 0.866 1.000 0.700 CB 1.351 11 residues pruned to eliminate duplicates Z: 7 6.503 1.771 0.719 0.421 0.667 0.333 CB 1.421 7 residues pruned to eliminate duplicates Z: 15 21.129 1.965 0.608 0.841 0.929 0.786 CA 1.436 15 residues pruned to eliminate duplicates Z: 14 24.486 2.063 0.619 0.887 0.923 0.692 CA 1.589 14 residues pruned to eliminate duplicates Z: 17 40.375 2.168 1.127 0.805 1.000 0.750 CB 1.677 17 residues pruned to eliminate duplicates Z: 82 45.732 2.242 0.754 0.438 0.951 0.531 CB 1.449 82 residues pruned to eliminate duplicates Z: 19 41.595 2.155 0.877 0.864 1.000 0.722 CB 1.776 19 residues pruned to eliminate duplicates Z: 14 19.112 2.016 0.344 0.862 1.000 0.923 CA 1.436 14 residues pruned to eliminate duplicates Z: 11 17.624 2.139 0.409 0.818 1.000 0.700 CB 1.403 11 residues pruned to eliminate duplicates Z: 14 22.937 2.077 0.454 0.880 1.000 0.769 CA 1.527 14 residues pruned to eliminate duplicates Z: 34 27.047 2.078 0.658 0.633 0.848 0.515 CB 1.423 34 residues pruned to eliminate duplicates Z: 23 27.740 2.112 1.056 0.576 0.864 0.591 CB 1.466 23 residues pruned to eliminate duplicates Z: 9 17.819 2.064 1.124 0.894 1.000 0.875 CB 1.031 9 residues pruned to eliminate duplicates Z: 13 20.013 2.090 0.690 0.709 1.000 0.750 CB 1.352 13 residues pruned to eliminate duplicates Z: 9 19.398 2.087 0.707 0.897 1.000 0.750 CA 1.378 9 residues pruned to eliminate duplicates Z: 20 29.552 2.000 0.699 0.899 1.000 0.789 CA 1.426 19 residues pruned to eliminate duplicates Z: 7 17.252 2.249 0.772 0.909 1.000 1.000 CB 1.255 8 residues pruned to eliminate duplicates Z: 10 21.636 2.139 0.954 0.843 0.889 0.667 CB 1.445 10 residues pruned to eliminate duplicates Z: 14 17.342 1.955 0.318 0.880 0.923 0.692 CA 1.465 14 residues pruned to eliminate duplicates Z: 20 15.583 2.038 0.439 0.560 0.895 0.526 CB 1.285 20 residues pruned to eliminate duplicates Z: 13 27.110 2.170 0.921 0.857 0.917 0.667 CB 1.510 13 residues pruned to eliminate duplicates Z: 62 33.860 2.177 0.605 0.382 0.951 0.607 CB 1.479 62 residues pruned to eliminate duplicates Z: 15 27.039 2.340 0.702 0.801 0.929 0.643 CA 1.502 15 residues pruned to eliminate duplicates Z: 17 41.745 2.155 1.077 0.853 1.000 0.688 CB 1.724 17 residues pruned to eliminate duplicates Z: 14 18.678 2.024 0.386 0.859 0.923 0.692 CB 1.472 14 residues pruned to eliminate duplicates Z: 36 22.747 2.013 0.583 0.495 0.943 0.543 CB 1.286 36 residues pruned to eliminate duplicates Z: 12 24.193 2.187 0.506 0.905 1.000 0.636 CA 1.576 12 residues pruned to eliminate duplicates Z: 11 21.227 1.901 0.788 0.904 1.000 0.400 CA 1.406 11 residues pruned to eliminate duplicates Z: 84 39.286 2.189 0.578 0.399 0.916 0.578 CB 1.516 84 residues pruned to eliminate duplicates Z: 20 28.085 2.020 0.710 0.874 0.947 0.684 CA 1.433 20 residues pruned to eliminate duplicates Z: 14 24.406 1.975 0.607 0.936 1.000 0.923 CA 1.485 14 residues pruned to eliminate duplicates Z: 90 43.355 2.163 0.628 0.447 0.921 0.607 CB 1.496 77 residues pruned to eliminate duplicates Z: 12 18.067 1.992 0.410 0.875 1.000 0.727 CB 1.410 12 residues pruned to eliminate duplicates Z: 16 17.051 1.964 0.537 0.508 1.000 0.600 CB 1.448 16 residues pruned to eliminate duplicates Z: 8 5.861 1.761 0.369 0.406 0.857 0.429 N 1.183 Z: 44 41.405 2.079 0.801 0.561 0.953 0.581 CB 1.668 45 residues pruned to eliminate duplicates Z: 27 25.567 2.252 0.930 0.469 0.808 0.462 CB 1.474 27 residues pruned to eliminate duplicates Z: 19 37.793 2.135 0.827 0.810 1.000 0.556 CB 1.743 19 residues pruned to eliminate duplicates Z: 92 37.130 2.149 0.574 0.421 0.846 0.571 CB 1.475 92 residues pruned to eliminate duplicates Z: 23 13.161 1.840 0.318 0.387 0.864 0.682 CB 1.511 23 residues pruned to eliminate duplicates Z: 14 23.284 2.056 0.539 0.889 0.923 0.692 CB 1.592 14 residues pruned to eliminate duplicates Z: 14 25.804 2.119 0.576 0.846 1.000 0.692 CA 1.592 14 residues pruned to eliminate duplicates Z: 23 30.084 2.001 0.683 0.866 0.955 0.455 CA 1.460 23 residues pruned to eliminate duplicates Z: 9 9.982 1.789 0.171 0.849 1.000 1.000 CA 1.249 9 residues pruned to eliminate duplicates Z: 19 20.715 1.990 0.469 0.884 0.944 0.722 CA 1.278 19 residues pruned to eliminate duplicates Z: 35 27.700 2.199 0.764 0.412 0.941 0.647 CB 1.427 35 residues pruned to eliminate duplicates Z: 17 34.978 2.089 1.006 0.940 1.000 0.250 CB 1.449 17 residues pruned to eliminate duplicates Z: 30 41.094 2.332 0.830 0.673 0.966 0.586 CB 1.579 30 residues pruned to eliminate duplicates Z: 9 18.789 2.095 1.071 0.839 0.875 0.750 CB 1.307 9 residues pruned to eliminate duplicates Z: 12 22.423 1.989 0.696 0.809 1.000 0.545 CA 1.531 12 residues pruned to eliminate duplicates Z: 9 11.462 2.000 0.808 0.519 0.750 0.625 CA 1.466 9 residues pruned to eliminate duplicates Z: 12 18.685 1.959 0.474 0.808 1.000 0.818 CA 1.492 12 residues pruned to eliminate duplicates Z: 11 17.726 1.811 0.949 0.922 0.900 0.800 CA 1.241 11 residues pruned to eliminate duplicates Z: 14 26.321 2.082 0.838 0.822 1.000 0.769 CB 1.442 14 residues pruned to eliminate duplicates Z: 94 43.153 2.144 0.613 0.429 0.925 0.581 CB 1.505 110 residues pruned to eliminate duplicates Z: 24 20.541 2.048 0.628 0.504 0.913 0.522 CB 1.401 24 residues pruned to eliminate duplicates Z: 18 31.446 2.071 0.815 0.934 0.941 0.471 CB 1.504 18 residues pruned to eliminate duplicates Z: 85 45.014 2.177 0.681 0.439 0.929 0.619 CB 1.539 85 residues pruned to eliminate duplicates Z: 20 28.437 2.041 0.718 0.892 0.947 0.421 CA 1.411 20 residues pruned to eliminate duplicates Z: 8 8.125 2.088 -0.234 0.886 1.000 0.857 CB 1.386 8 residues pruned to eliminate duplicates Z: 77 35.194 2.115 0.537 0.480 0.934 0.684 CB 1.357 77 residues pruned to eliminate duplicates Z: 14 21.127 1.952 0.483 0.915 1.000 0.923 CA 1.430 14 residues pruned to eliminate duplicates Z: 20 32.463 2.085 0.741 0.814 0.947 0.789 CB 1.648 20 residues pruned to eliminate duplicates Z: 14 24.122 2.060 0.499 0.878 1.000 0.692 CA 1.572 14 residues pruned to eliminate duplicates Z: 85 40.075 2.185 0.620 0.434 0.857 0.607 CB 1.542 85 residues pruned to eliminate duplicates Z: 6 3.674 1.515 0.001 0.453 1.000 0.800 O 1.136 Z: 63 41.370 2.104 0.760 0.648 0.919 0.532 CB 1.344 64 residues pruned to eliminate duplicates Z: 9 17.041 1.996 0.666 0.898 1.000 1.000 CA 1.297 9 residues pruned to eliminate duplicates Z: 82 41.190 2.197 0.626 0.409 0.914 0.580 CB 1.543 82 residues pruned to eliminate duplicates Z: 11 7.925 1.848 0.041 0.507 0.900 0.600 CB 1.438 11 residues pruned to eliminate duplicates Z: 13 30.383 2.178 0.770 0.898 1.000 0.917 CA 1.627 13 residues pruned to eliminate duplicates Z: 37 31.266 2.142 0.730 0.481 0.917 0.639 CB 1.564 37 residues pruned to eliminate duplicates Z: 14 37.247 2.334 0.973 0.875 1.000 0.308 CB 1.632 14 residues pruned to eliminate duplicates Z: 13 19.476 2.250 0.816 0.532 0.917 0.750 CB 1.455 13 residues pruned to eliminate duplicates Z: 15 23.967 2.132 1.133 0.760 1.000 0.643 CB 1.118 15 residues pruned to eliminate duplicates Z: 47 29.409 2.136 0.650 0.435 0.891 0.543 CB 1.477 46 residues pruned to eliminate duplicates Z: 61 30.238 2.018 0.697 0.430 0.883 0.617 CB 1.387 61 residues pruned to eliminate duplicates Z: 67 35.952 2.137 0.707 0.367 0.955 0.561 CB 1.467 67 residues pruned to eliminate duplicates Z: 12 14.333 2.004 0.718 0.794 0.818 0.727 CA 1.186 12 residues pruned to eliminate duplicates Z: 7 7.286 1.838 -0.099 0.624 1.000 0.333 CB 1.599 Z: 11 17.955 2.047 0.674 0.817 0.900 0.700 CA 1.398 11 residues pruned to eliminate duplicates Z: 7 3.023 1.923 -0.272 0.434 1.000 0.667 CB 0.943 Z: 11 17.084 1.887 0.938 0.796 1.000 0.600 CB 1.140 11 residues pruned to eliminate duplicates Z: 35 24.098 2.113 0.633 0.410 0.912 0.647 CB 1.443 35 residues pruned to eliminate duplicates Z: 19 36.589 2.098 0.718 0.845 1.000 0.778 CB 1.779 19 residues pruned to eliminate duplicates Z: 52 37.977 2.178 0.610 0.475 0.941 0.647 CB 1.652 52 residues pruned to eliminate duplicates Z: 23 26.781 2.077 0.903 0.582 0.955 0.727 CB 1.399 23 residues pruned to eliminate duplicates Z: 15 13.831 1.959 0.466 0.693 0.929 0.786 CB 1.162 15 residues pruned to eliminate duplicates Z: 15 21.678 2.023 0.638 0.891 1.000 0.643 CA 1.257 15 residues pruned to eliminate duplicates Z: 54 43.194 2.181 0.764 0.475 0.943 0.585 CB 1.676 54 residues pruned to eliminate duplicates Z: 84 43.954 2.181 0.755 0.420 0.904 0.614 CB 1.517 84 residues pruned to eliminate duplicates Z: 21 11.745 1.809 0.335 0.424 0.900 0.550 CB 1.308 21 residues pruned to eliminate duplicates Z: 19 36.554 2.089 0.806 0.839 1.000 0.722 CB 1.706 19 residues pruned to eliminate duplicates Z: 11 15.514 2.118 0.493 0.593 0.900 0.700 CB 1.577 11 residues pruned to eliminate duplicates Z: 9 12.916 1.969 0.605 0.764 1.000 0.750 CB 1.144 9 residues pruned to eliminate duplicates Z: 29 31.513 2.215 0.737 0.538 0.929 0.679 CA 1.607 29 residues pruned to eliminate duplicates Z: 21 17.566 2.124 0.819 0.354 0.850 0.450 CB 1.401 21 residues pruned to eliminate duplicates Z: 14 26.574 2.183 0.714 0.897 1.000 0.615 CA 1.410 14 residues pruned to eliminate duplicates 6 1.679 1.366 0.007 0.207 0.800 0.200 CB 0.965 ? Z: 24 32.854 2.116 1.045 0.624 0.913 0.783 CB 1.544 24 residues pruned to eliminate duplicates Z: 13 25.939 2.176 0.829 0.840 0.917 0.750 CA 1.532 13 residues pruned to eliminate duplicates Z: 49 40.774 2.165 0.701 0.624 0.979 0.688 CB 1.453 49 residues pruned to eliminate duplicates Z: 6 10.432 1.787 0.545 0.775 1.000 0.400 CA 1.325 6 residues pruned to eliminate duplicates Z: 6 8.026 2.031 0.559 0.653 0.800 0.800 CB 1.229 6 residues pruned to eliminate duplicates Z: 16 12.271 1.911 0.256 0.506 0.800 0.733 CB 1.640 22 residues pruned to eliminate duplicates Z: 66 43.430 2.247 0.768 0.470 0.969 0.615 CB 1.443 66 residues pruned to eliminate duplicates Z: 90 47.576 2.199 0.758 0.468 0.910 0.584 CB 1.480 90 residues pruned to eliminate duplicates Z: 158 65.923 2.211 0.682 0.477 0.924 0.637 CB 1.569 158 residues pruned to eliminate duplicates Z: 11 16.712 2.166 0.658 0.631 0.900 0.600 CB 1.446 11 residues pruned to eliminate duplicates Z: 19 31.830 2.161 0.918 0.681 1.000 0.833 CB 1.534 19 residues pruned to eliminate duplicates Z: 16 10.744 1.935 0.558 0.307 0.867 0.533 CB 1.315 16 residues pruned to eliminate duplicates Z: 20 28.896 2.026 0.732 0.883 0.947 0.632 CA 1.442 20 residues pruned to eliminate duplicates Z: 9 17.959 2.042 0.608 0.829 1.000 0.750 CB 1.455 9 residues pruned to eliminate duplicates Z: 23 12.301 1.852 0.550 0.339 0.773 0.545 CB 1.410 23 residues pruned to eliminate duplicates Z: 10 22.469 1.947 0.990 0.858 1.000 0.667 CA 1.423 10 residues pruned to eliminate duplicates Z: 62 40.626 2.149 0.804 0.497 0.918 0.705 CB 1.466 62 residues pruned to eliminate duplicates Z: 60 39.464 2.048 0.754 0.523 0.898 0.661 CB 1.556 60 residues pruned to eliminate duplicates Z: 6 4.425 1.746 0.185 0.693 0.800 0.600 CB 1.002 6 residues pruned to eliminate duplicates Z: 77 50.356 2.216 0.705 0.520 0.947 0.658 CB 1.582 77 residues pruned to eliminate duplicates Z: 15 15.919 2.035 0.810 0.449 0.857 0.714 CB 1.421 15 residues pruned to eliminate duplicates Z: 19 19.123 1.984 0.468 0.898 0.889 0.778 CA 1.246 19 residues pruned to eliminate duplicates Z: 23 25.059 2.132 0.724 0.530 0.864 0.636 CA 1.635 23 residues pruned to eliminate duplicates Z: 11 34.910 2.212 1.140 0.934 1.000 0.700 CB 1.626 11 residues pruned to eliminate duplicates Z: 7 3.011 1.661 -0.107 0.440 0.833 0.333 CB 1.058 Z: 17 11.105 2.024 0.409 0.440 0.875 0.500 CB 1.183 17 residues pruned to eliminate duplicates Z: 26 19.377 2.073 0.641 0.448 0.920 0.800 CB 1.306 26 residues pruned to eliminate duplicates Z: 13 16.454 1.849 0.647 0.837 0.917 0.667 CB 1.273 13 residues pruned to eliminate duplicates Z: 10 7.067 1.633 0.742 0.393 0.778 0.444 CB 1.193 10 residues pruned to eliminate duplicates Z: 31 22.864 2.056 0.628 0.503 0.900 0.633 CA 1.381 30 residues pruned to eliminate duplicates Z: 12 10.268 2.060 0.415 0.433 0.818 0.727 CB 1.391 12 residues pruned to eliminate duplicates Z: 18 16.790 2.055 0.788 0.496 0.882 0.706 CB 1.261 18 residues pruned to eliminate duplicates Z: 12 15.540 1.946 0.425 0.803 1.000 0.727 CA 1.297 12 residues pruned to eliminate duplicates Z: 28 18.242 1.989 0.768 0.387 0.889 0.519 CB 1.265 28 residues pruned to eliminate duplicates Z: 29 38.458 2.142 0.845 0.641 0.964 0.643 CB 1.672 29 residues pruned to eliminate duplicates Z: 21 33.681 2.284 1.063 0.630 0.900 0.700 CB 1.572 21 residues pruned to eliminate duplicates Z: 76 42.685 2.194 0.744 0.422 0.933 0.560 CB 1.496 76 residues pruned to eliminate duplicates Z: 13 21.742 2.082 0.537 0.888 0.917 0.583 CB 1.542 13 residues pruned to eliminate duplicates Z: 111 57.952 2.240 0.683 0.489 0.945 0.636 CB 1.567 111 residues pruned to eliminate duplicates Z: 11 24.317 1.895 0.895 0.916 1.000 0.500 CA 1.512 11 residues pruned to eliminate duplicates Z: 8 6.433 1.734 0.164 0.615 1.000 0.571 CB 1.080 8 residues pruned to eliminate duplicates Z: 16 20.565 2.017 0.954 0.674 1.000 0.667 CB 1.147 16 residues pruned to eliminate duplicates Z: 12 10.276 1.997 0.441 0.284 0.909 0.364 CB 1.510 12 residues pruned to eliminate duplicates 7 1.974 1.447 0.083 0.220 0.667 0.500 CB 1.072 ? 8 1.489 1.470 -0.094 0.301 0.571 0.286 CB 0.923 ? Z: 15 4.575 1.506 0.179 0.290 0.786 0.571 CB 1.110 8 residues pruned to eliminate duplicates 8 1.836 1.341 0.303 0.393 0.429 0.286 C 1.037 ? Z: 8 10.979 1.869 1.023 0.407 0.857 0.571 CA 1.412 8 residues pruned to eliminate duplicates Z: 9 14.846 2.009 0.719 0.867 0.875 0.500 CB 1.271 9 residues pruned to eliminate duplicates Z: 10 13.011 1.775 0.385 0.874 1.000 0.667 CB 1.283 10 residues pruned to eliminate duplicates Z: 57 32.943 2.104 0.826 0.375 0.929 0.536 CB 1.410 57 residues pruned to eliminate duplicates Z: 12 8.990 1.974 0.498 0.248 0.909 0.364 CB 1.349 12 residues pruned to eliminate duplicates Z: 6 7.123 1.634 1.017 0.691 1.000 1.000 CB 0.811 Z: 7 5.536 1.839 -0.132 0.712 1.000 0.833 CB 1.167 14 residues pruned to eliminate duplicates Z: 22 28.684 2.033 0.729 0.763 0.952 0.524 CB 1.480 22 residues pruned to eliminate duplicates Z: 42 38.901 2.181 0.709 0.554 0.902 0.585 CB 1.713 42 residues pruned to eliminate duplicates Z: 16 12.055 1.948 0.949 0.374 0.800 0.533 CB 1.172 16 residues pruned to eliminate duplicates Z: 62 33.325 2.120 0.653 0.480 0.918 0.525 CB 1.354 62 residues pruned to eliminate duplicates Z: 65 27.981 2.068 0.490 0.434 0.906 0.516 CB 1.340 65 residues pruned to eliminate duplicates Z: 14 15.859 2.126 0.626 0.568 0.846 0.692 CB 1.407 14 residues pruned to eliminate duplicates Z: 14 20.151 1.950 0.871 0.815 0.846 0.615 CA 1.377 14 residues pruned to eliminate duplicates Z: 30 26.972 2.116 0.801 0.560 0.862 0.414 CB 1.438 30 residues pruned to eliminate duplicates Z: 85 46.937 2.152 0.804 0.409 0.952 0.536 CB 1.524 85 residues pruned to eliminate duplicates Z: 47 23.500 2.139 0.494 0.407 0.848 0.565 CB 1.410 47 residues pruned to eliminate duplicates Z: 63 44.997 2.190 0.846 0.483 0.887 0.629 CB 1.621 85 residues pruned to eliminate duplicates Z: 14 14.883 2.040 0.532 0.548 1.000 0.615 CB 1.261 14 residues pruned to eliminate duplicates Z: 7 11.461 2.102 0.386 0.608 1.000 0.333 CA 1.449 7 residues pruned to eliminate duplicates Z: 27 20.288 2.009 0.708 0.440 0.885 0.692 CB 1.394 27 residues pruned to eliminate duplicates Z: 12 11.335 1.886 0.530 0.343 0.909 0.545 CB 1.545 12 residues pruned to eliminate duplicates Z: 11 17.039 2.147 0.358 0.874 0.900 0.900 CB 1.495 11 residues pruned to eliminate duplicates Z: 13 20.755 2.072 0.492 0.903 0.917 0.417 CB 1.507 13 residues pruned to eliminate duplicates Z: 23 32.620 1.960 0.849 0.891 0.955 0.682 CB 1.445 23 residues pruned to eliminate duplicates Z: 10 21.418 2.171 0.881 0.769 0.889 0.889 CA 1.550 10 residues pruned to eliminate duplicates Z: 130 52.012 2.160 0.597 0.467 0.922 0.605 CB 1.488 30 residues pruned to eliminate duplicates Z: 11 4.586 1.837 0.367 0.226 0.800 0.400 CB 0.994 11 residues pruned to eliminate duplicates Z: 20 13.951 1.796 0.873 0.371 0.789 0.579 CB 1.383 20 residues pruned to eliminate duplicates Z: 15 4.984 1.633 0.194 0.377 0.786 0.429 CB 0.992 Z: 32 26.288 2.105 0.984 0.443 0.903 0.710 CB 1.327 32 residues pruned to eliminate duplicates Z: 9 20.234 2.058 1.097 0.883 1.000 0.750 CB 1.199 Z: 114 50.875 2.146 0.676 0.466 0.903 0.637 CB 1.526 98 residues pruned to eliminate duplicates Z: 9 18.554 2.100 0.704 0.889 1.000 0.875 CB 1.320 9 residues pruned to eliminate duplicates Z: 49 27.028 2.160 0.720 0.328 0.896 0.521 CB 1.416 49 residues pruned to eliminate duplicates Z: 7 7.364 1.899 -0.007 0.502 1.000 0.500 CB 1.591 7 residues pruned to eliminate duplicates Z: 7 2.656 1.716 -0.274 0.387 0.833 0.667 CB 1.177 Z: 18 29.420 2.360 0.971 0.661 0.882 0.647 CB 1.497 18 residues pruned to eliminate duplicates Z: 87 44.986 2.156 0.720 0.442 0.919 0.605 CB 1.512 87 residues pruned to eliminate duplicates Z: 92 35.645 2.122 0.535 0.410 0.890 0.549 CB 1.417 92 residues pruned to eliminate duplicates Z: 11 17.608 1.818 0.792 0.848 0.900 0.500 CA 1.409 11 residues pruned to eliminate duplicates Z: 54 30.588 2.125 0.720 0.366 0.925 0.547 CB 1.436 54 residues pruned to eliminate duplicates Z: 9 17.196 1.978 0.759 0.749 1.000 0.875 CA 1.399 9 residues pruned to eliminate duplicates Z: 6 2.612 1.710 0.296 0.296 0.800 0.600 CB 0.828 6 residues pruned to eliminate duplicates Z: 13 24.579 2.276 0.890 0.640 1.000 0.833 CB 1.447 13 residues pruned to eliminate duplicates Z: 7 3.811 1.601 1.245 0.249 0.500 0.500 N 1.156 Z: 124 50.514 2.178 0.638 0.443 0.886 0.585 CB 1.527 124 residues pruned to eliminate duplicates Z: 18 18.985 2.061 0.662 0.563 0.882 0.588 CB 1.433 18 residues pruned to eliminate duplicates Z: 6 2.309 1.317 0.182 0.245 1.000 0.600 CA 0.891 Z: 27 19.906 2.064 0.515 0.488 0.923 0.692 CB 1.368 27 residues pruned to eliminate duplicates Z: 13 28.513 2.149 0.764 0.893 1.000 0.667 CA 1.559 13 residues pruned to eliminate duplicates Z: 17 23.158 2.179 0.795 0.554 0.875 0.625 CA 1.605 17 residues pruned to eliminate duplicates Z: 11 4.686 1.861 -0.062 0.432 0.800 0.600 CB 1.138 11 residues pruned to eliminate duplicates 6 1.658 1.303 0.254 0.303 1.000 0.200 CB 0.565 ? 6 0.749 0.982 0.329 0.300 0.600 0.600 CB 0.535 ? Z: 62 30.969 2.134 0.615 0.385 0.918 0.541 CB 1.416 62 residues pruned to eliminate duplicates Z: 12 5.079 1.935 0.359 0.171 0.727 0.455 CB 1.193 12 residues pruned to eliminate duplicates Z: 10 4.273 1.827 0.355 0.324 0.889 0.556 CB 0.785 10 residues pruned to eliminate duplicates Z: 18 17.393 2.029 0.678 0.425 0.941 0.706 CB 1.424 18 residues pruned to eliminate duplicates Z: 9 10.392 2.015 0.972 0.346 0.625 0.625 C 1.749 9 residues pruned to eliminate duplicates Z: 14 27.438 2.052 0.667 0.921 1.000 0.615 CB 1.565 14 residues pruned to eliminate duplicates Z: 33 22.715 2.027 0.388 0.556 0.938 0.625 CB 1.442 33 residues pruned to eliminate duplicates Z: 20 19.728 1.947 0.420 0.861 0.947 0.842 CA 1.269 20 residues pruned to eliminate duplicates Z: 7 2.291 1.431 0.399 0.173 0.833 0.333 CB 0.834 Z: 73 47.229 2.192 0.717 0.492 0.944 0.639 CB 1.579 73 residues pruned to eliminate duplicates Z: 12 8.432 1.795 0.444 0.374 0.818 0.545 CA 1.372 12 residues pruned to eliminate duplicates Z: 35 22.785 2.134 0.589 0.346 0.882 0.588 CB 1.543 35 residues pruned to eliminate duplicates Z: 6 4.468 1.465 0.232 0.702 1.000 0.400 CB 0.921 Using tripeptides from previous cycle as seeds Z: 8 16.086 2.080 0.607 0.893 1.000 0.857 CB 1.306 8 residues pruned to eliminate duplicates Z: 14 23.989 2.065 1.178 0.730 1.000 0.692 CB 1.203 8 residues pruned to eliminate duplicates Z: 9 20.514 1.974 0.890 0.841 1.000 0.625 CB 1.450 10 residues pruned to eliminate duplicates Z: 10 13.133 1.994 0.588 0.781 1.000 0.444 CB 1.079 9 residues pruned to eliminate duplicates Z: 10 11.251 2.006 0.860 0.855 1.000 0.778 CB 0.742 10 residues pruned to eliminate duplicates Z: 11 12.672 1.890 0.675 0.699 1.000 0.800 CB 1.056 11 residues pruned to eliminate duplicates Z: 91 40.362 2.125 0.613 0.443 0.922 0.544 CB 1.428 91 residues pruned to eliminate duplicates Z: 19 29.447 2.075 0.709 0.904 0.944 0.778 CA 1.476 19 residues pruned to eliminate duplicates Z: 22 29.337 2.109 0.706 0.787 0.905 0.571 CA 1.527 22 residues pruned to eliminate duplicates Z: 23 29.036 2.032 0.668 0.801 0.955 0.545 CA 1.471 28 residues pruned to eliminate duplicates Z: 10 11.576 1.811 0.466 0.858 0.778 0.111 CB 1.376 10 residues pruned to eliminate duplicates Z: 23 29.876 2.088 0.791 0.759 0.909 0.455 CB 1.488 23 residues pruned to eliminate duplicates Z: 98 41.212 2.117 0.663 0.518 0.887 0.567 CB 1.317 99 residues pruned to eliminate duplicates Z: 19 33.813 2.100 0.840 0.902 1.000 0.500 CA 1.471 19 residues pruned to eliminate duplicates Z: 22 32.029 2.109 0.824 0.798 0.952 0.524 CB 1.470 22 residues pruned to eliminate duplicates Z: 23 29.943 2.039 0.905 0.761 0.909 0.409 CB 1.433 23 residues pruned to eliminate duplicates Z: 21 31.354 2.020 0.853 0.841 0.950 0.450 CA 1.471 21 residues pruned to eliminate duplicates Z: 43 30.691 2.031 0.698 0.572 0.881 0.500 CB 1.454 43 residues pruned to eliminate duplicates Z: 21 30.110 2.084 0.905 0.804 0.900 0.500 CB 1.445 21 residues pruned to eliminate duplicates Z: 25 30.740 2.035 0.945 0.740 0.917 0.500 CB 1.394 25 residues pruned to eliminate duplicates Z: 24 29.188 2.049 0.834 0.770 0.870 0.261 CB 1.466 24 residues pruned to eliminate duplicates Z: 21 31.332 2.106 0.924 0.798 0.900 0.450 CB 1.480 21 residues pruned to eliminate duplicates Z: 19 30.488 2.067 0.811 0.917 0.944 0.389 CA 1.435 19 residues pruned to eliminate duplicates Z: 18 37.496 2.111 0.888 0.950 1.000 0.647 CB 1.573 18 residues pruned to eliminate duplicates Z: 23 23.700 2.020 0.660 0.753 0.864 0.364 CB 1.392 23 residues pruned to eliminate duplicates Z: 23 30.473 2.056 0.897 0.735 0.955 0.500 CA 1.413 23 residues pruned to eliminate duplicates Z: 100 43.284 2.096 0.617 0.536 0.909 0.515 CB 1.363 100 residues pruned to eliminate duplicates Z: 25 23.445 1.949 0.635 0.749 0.833 0.583 CA 1.443 25 residues pruned to eliminate duplicates Z: 23 26.771 2.053 0.757 0.762 0.864 0.455 CB 1.451 23 residues pruned to eliminate duplicates Z: 116 46.916 2.098 0.585 0.532 0.922 0.522 CB 1.383 116 residues pruned to eliminate duplicates Z: 35 29.631 2.097 0.656 0.683 0.853 0.500 CB 1.450 35 residues pruned to eliminate duplicates Z: 55 31.751 2.141 0.610 0.511 0.926 0.556 CB 1.339 55 residues pruned to eliminate duplicates Z: 35 32.840 2.078 0.772 0.678 0.912 0.647 CB 1.423 35 residues pruned to eliminate duplicates Z: 39 29.556 2.118 0.698 0.597 0.947 0.632 CB 1.283 39 residues pruned to eliminate duplicates Z: 44 27.650 2.116 0.703 0.528 0.907 0.558 CB 1.255 44 residues pruned to eliminate duplicates Z: 76 37.457 2.128 0.678 0.480 0.920 0.600 CB 1.343 76 residues pruned to eliminate duplicates Z: 13 17.221 2.048 0.825 0.632 0.833 0.750 CB 1.410 13 residues pruned to eliminate duplicates Z: 100 44.572 2.123 0.641 0.543 0.919 0.566 CB 1.342 100 residues pruned to eliminate duplicates Z: 38 32.255 2.096 0.716 0.685 0.919 0.595 CB 1.354 38 residues pruned to eliminate duplicates Z: 76 35.885 2.127 0.685 0.477 0.907 0.560 CB 1.305 76 residues pruned to eliminate duplicates Z: 92 41.297 2.098 0.629 0.548 0.901 0.571 CB 1.341 92 residues pruned to eliminate duplicates Z: 77 36.905 2.124 0.664 0.483 0.921 0.526 CB 1.323 77 residues pruned to eliminate duplicates Z: 42 29.199 2.088 0.720 0.586 0.878 0.561 CB 1.331 42 residues pruned to eliminate duplicates Z: 76 35.882 2.108 0.624 0.494 0.907 0.587 CB 1.342 76 residues pruned to eliminate duplicates Z: 99 43.770 2.106 0.651 0.553 0.898 0.561 CB 1.345 99 residues pruned to eliminate duplicates Z: 39 30.292 2.133 0.765 0.579 0.921 0.526 CB 1.313 39 residues pruned to eliminate duplicates Z: 28 25.974 2.104 0.668 0.571 0.963 0.481 CB 1.381 28 residues pruned to eliminate duplicates Z: 99 45.581 2.096 0.628 0.561 0.929 0.612 CB 1.370 99 residues pruned to eliminate duplicates Z: 66 31.834 2.074 0.638 0.508 0.877 0.569 CB 1.315 66 residues pruned to eliminate duplicates Z: 75 34.336 2.109 0.591 0.478 0.905 0.568 CB 1.343 75 residues pruned to eliminate duplicates Z: 65 33.382 2.103 0.664 0.448 0.922 0.578 CB 1.364 65 residues pruned to eliminate duplicates Z: 76 33.956 2.106 0.661 0.460 0.893 0.600 CB 1.307 76 residues pruned to eliminate duplicates Z: 71 39.692 2.132 0.713 0.531 0.957 0.643 CB 1.316 71 residues pruned to eliminate duplicates Z: 88 40.526 2.099 0.623 0.565 0.897 0.494 CB 1.336 88 residues pruned to eliminate duplicates Z: 55 32.467 2.088 0.766 0.480 0.907 0.574 CB 1.347 55 residues pruned to eliminate duplicates Z: 29 19.477 1.954 0.516 0.477 0.929 0.393 CB 1.369 29 residues pruned to eliminate duplicates Z: 69 31.756 2.112 0.582 0.481 0.897 0.588 CB 1.310 69 residues pruned to eliminate duplicates Z: 63 35.420 2.155 0.732 0.466 0.903 0.581 CB 1.381 63 residues pruned to eliminate duplicates Z: 65 32.242 2.097 0.677 0.447 0.891 0.500 CB 1.359 65 residues pruned to eliminate duplicates Z: 64 35.854 2.145 0.728 0.457 0.937 0.587 CB 1.359 64 residues pruned to eliminate duplicates Z: 88 44.512 2.108 0.723 0.580 0.920 0.540 CB 1.323 88 residues pruned to eliminate duplicates Z: 77 35.544 2.107 0.596 0.482 0.934 0.566 CB 1.321 77 residues pruned to eliminate duplicates Z: 64 36.967 2.149 0.720 0.458 0.937 0.540 CB 1.405 64 residues pruned to eliminate duplicates Z: 67 35.148 2.059 0.647 0.585 0.894 0.606 CB 1.315 67 residues pruned to eliminate duplicates Z: 53 29.844 2.013 0.667 0.497 0.923 0.519 CB 1.340 53 residues pruned to eliminate duplicates Z: 63 40.493 2.095 0.726 0.639 0.919 0.597 CB 1.358 63 residues pruned to eliminate duplicates Z: 65 38.576 2.135 0.770 0.528 0.922 0.609 CB 1.347 65 residues pruned to eliminate duplicates Z: 99 44.120 2.124 0.608 0.542 0.918 0.612 CB 1.364 99 residues pruned to eliminate duplicates Z: 98 49.467 2.131 0.736 0.531 0.938 0.495 CB 1.404 98 residues pruned to eliminate duplicates Z: 75 37.332 2.150 0.708 0.471 0.905 0.635 CB 1.343 75 residues pruned to eliminate duplicates Z: 64 34.101 2.123 0.640 0.458 0.952 0.540 CB 1.353 64 residues pruned to eliminate duplicates Z: 27 18.819 2.039 0.723 0.386 0.885 0.577 CB 1.340 27 residues pruned to eliminate duplicates Z: 57 25.585 2.126 0.602 0.457 0.821 0.554 CB 1.277 57 residues pruned to eliminate duplicates Z: 73 32.901 2.086 0.734 0.465 0.903 0.514 CB 1.231 73 residues pruned to eliminate duplicates Z: 17 15.296 2.105 0.744 0.327 0.875 0.750 CA 1.439 17 residues pruned to eliminate duplicates Z: 38 20.795 2.105 0.604 0.367 0.865 0.622 CB 1.350 38 residues pruned to eliminate duplicates Z: 19 12.731 2.036 0.638 0.271 0.833 0.611 CB 1.401 19 residues pruned to eliminate duplicates Z: 36 24.388 2.170 0.657 0.381 0.914 0.600 CB 1.423 36 residues pruned to eliminate duplicates Z: 39 21.947 2.055 0.677 0.374 0.895 0.632 CB 1.321 39 residues pruned to eliminate duplicates Z: 37 25.473 2.123 0.695 0.402 0.944 0.611 CB 1.384 37 residues pruned to eliminate duplicates Z: 26 22.987 2.078 0.836 0.460 0.920 0.680 CB 1.365 26 residues pruned to eliminate duplicates Z: 36 26.970 2.154 0.797 0.399 0.943 0.600 CB 1.389 36 residues pruned to eliminate duplicates Z: 45 29.080 2.089 0.861 0.481 0.864 0.523 CB 1.330 45 residues pruned to eliminate duplicates Z: 35 26.702 2.144 0.769 0.406 0.971 0.588 CB 1.373 35 residues pruned to eliminate duplicates Z: 30 20.526 2.095 0.700 0.420 0.897 0.552 CB 1.297 30 residues pruned to eliminate duplicates Z: 37 25.095 2.126 0.803 0.384 0.889 0.667 CB 1.389 37 residues pruned to eliminate duplicates Z: 74 34.972 2.128 0.577 0.437 0.959 0.548 CB 1.358 74 residues pruned to eliminate duplicates Z: 20 19.878 2.167 0.690 0.470 0.947 0.579 CB 1.355 20 residues pruned to eliminate duplicates Z: 8 5.398 1.849 0.842 0.237 0.714 0.429 CA 1.138 8 residues pruned to eliminate duplicates Z: 39 22.819 2.051 0.536 0.376 0.895 0.526 CB 1.499 39 residues pruned to eliminate duplicates Z: 20 22.883 2.111 0.933 0.373 0.947 0.579 CB 1.556 20 residues pruned to eliminate duplicates Z: 20 16.120 2.031 0.749 0.325 0.895 0.579 CB 1.410 20 residues pruned to eliminate duplicates Z: 20 20.288 2.074 0.762 0.387 0.947 0.579 CB 1.516 20 residues pruned to eliminate duplicates Z: 17 17.535 2.078 0.560 0.385 0.938 0.562 CB 1.629 17 residues pruned to eliminate duplicates Z: 18 23.944 2.104 1.013 0.673 0.941 0.647 CB 1.242 18 residues pruned to eliminate duplicates Z: 20 20.614 2.022 0.659 0.449 1.000 0.632 CB 1.485 20 residues pruned to eliminate duplicates Z: 42 37.682 2.152 0.709 0.596 0.878 0.732 CB 1.663 42 residues pruned to eliminate duplicates Z: 42 42.050 2.198 0.771 0.543 0.927 0.707 CB 1.746 42 residues pruned to eliminate duplicates Z: 40 35.856 2.113 0.655 0.571 0.923 0.641 CB 1.662 40 residues pruned to eliminate duplicates Z: 34 39.578 2.211 0.652 0.644 0.970 0.727 CB 1.700 34 residues pruned to eliminate duplicates Z: 25 35.382 2.194 0.688 0.636 0.958 0.750 CA 1.792 25 residues pruned to eliminate duplicates Z: 60 32.320 2.085 0.671 0.460 0.864 0.593 CB 1.455 60 residues pruned to eliminate duplicates Z: 51 43.705 2.169 0.876 0.634 0.920 0.660 CB 1.456 66 residues pruned to eliminate duplicates Z: 25 32.261 2.148 0.707 0.634 0.917 0.625 CB 1.728 25 residues pruned to eliminate duplicates Z: 156 65.283 2.232 0.723 0.464 0.903 0.581 CB 1.565 156 residues pruned to eliminate duplicates Z: 29 36.693 2.064 0.745 0.635 1.000 0.679 CB 1.697 29 residues pruned to eliminate duplicates Z: 21 32.053 2.200 0.808 0.705 0.850 0.600 CB 1.759 21 residues pruned to eliminate duplicates Z: 40 28.991 2.035 0.676 0.515 0.846 0.513 CB 1.585 40 residues pruned to eliminate duplicates Z: 30 26.923 2.039 0.633 0.523 0.862 0.483 CB 1.702 30 residues pruned to eliminate duplicates Z: 27 33.777 2.114 0.697 0.669 0.962 0.692 CB 1.642 27 residues pruned to eliminate duplicates Z: 34 37.666 2.242 0.597 0.613 0.939 0.636 CB 1.752 34 residues pruned to eliminate duplicates Z: 46 39.520 2.167 0.668 0.570 0.911 0.600 CB 1.672 46 residues pruned to eliminate duplicates Z: 165 62.937 2.215 0.680 0.447 0.872 0.585 CB 1.599 165 residues pruned to eliminate duplicates Z: 55 37.250 2.161 0.692 0.450 0.889 0.630 CB 1.642 55 residues pruned to eliminate duplicates Z: 172 68.506 2.214 0.700 0.462 0.918 0.596 CB 1.576 172 residues pruned to eliminate duplicates Z: 36 38.126 2.152 0.668 0.594 0.971 0.657 CB 1.690 36 residues pruned to eliminate duplicates Z: 164 67.365 2.226 0.681 0.466 0.926 0.583 CB 1.576 164 residues pruned to eliminate duplicates Z: 50 42.421 2.137 0.778 0.604 0.939 0.592 CB 1.539 50 residues pruned to eliminate duplicates Z: 32 39.701 2.254 0.673 0.681 0.935 0.677 CB 1.712 32 residues pruned to eliminate duplicates Z: 34 42.001 2.219 0.715 0.636 0.970 0.576 CB 1.745 34 residues pruned to eliminate duplicates Z: 102 49.824 2.233 0.668 0.477 0.891 0.574 CB 1.529 102 residues pruned to eliminate duplicates Z: 34 40.622 2.242 0.727 0.612 0.939 0.636 CB 1.747 34 residues pruned to eliminate duplicates Z: 43 39.105 2.138 0.757 0.548 0.905 0.619 CB 1.694 43 residues pruned to eliminate duplicates Z: 33 35.241 2.220 0.652 0.636 0.906 0.594 CB 1.649 33 residues pruned to eliminate duplicates Z: 168 65.979 2.203 0.669 0.485 0.910 0.587 CB 1.549 168 residues pruned to eliminate duplicates Z: 115 48.843 2.221 0.628 0.452 0.895 0.526 CB 1.484 115 residues pruned to eliminate duplicates Z: 182 69.924 2.213 0.686 0.471 0.906 0.602 CB 1.584 182 residues pruned to eliminate duplicates Z: 112 56.981 2.212 0.817 0.477 0.910 0.568 CB 1.513 112 residues pruned to eliminate duplicates Z: 45 42.514 2.229 0.790 0.509 0.932 0.636 CB 1.709 45 residues pruned to eliminate duplicates Z: 36 39.714 2.205 0.715 0.617 0.943 0.629 CB 1.686 36 residues pruned to eliminate duplicates Z: 36 45.358 2.208 0.870 0.617 0.971 0.714 CB 1.711 36 residues pruned to eliminate duplicates Z: 60 44.365 2.187 0.820 0.489 0.898 0.576 CB 1.634 60 residues pruned to eliminate duplicates Z: 164 68.436 2.235 0.724 0.477 0.896 0.626 CB 1.591 164 residues pruned to eliminate duplicates Z: 157 59.512 2.212 0.657 0.462 0.885 0.615 CB 1.528 157 residues pruned to eliminate duplicates Z: 156 65.716 2.198 0.690 0.477 0.916 0.568 CB 1.587 156 residues pruned to eliminate duplicates Z: 35 28.402 2.180 1.138 0.377 0.853 0.588 CB 1.397 35 residues pruned to eliminate duplicates Z: 123 55.291 2.211 0.627 0.462 0.934 0.623 CB 1.548 123 residues pruned to eliminate duplicates Z: 18 14.907 2.139 0.837 0.203 0.824 0.588 CB 1.588 18 residues pruned to eliminate duplicates Z: 46 39.064 2.194 0.808 0.502 0.933 0.644 CB 1.570 46 residues pruned to eliminate duplicates Z: 84 30.929 2.138 0.556 0.381 0.855 0.446 CB 1.354 84 residues pruned to eliminate duplicates Z: 124 50.177 2.210 0.644 0.440 0.878 0.618 CB 1.510 124 residues pruned to eliminate duplicates Z: 66 46.250 2.241 0.829 0.491 0.908 0.569 CB 1.555 66 residues pruned to eliminate duplicates Z: 30 22.985 2.113 0.828 0.340 0.862 0.621 CB 1.526 30 residues pruned to eliminate duplicates Z: 7 2.273 1.533 0.187 0.229 0.667 0.333 CB 1.049 7 residues pruned to eliminate duplicates Z: 29 39.706 2.260 0.933 0.666 0.964 0.643 CB 1.527 29 residues pruned to eliminate duplicates Z: 115 56.302 2.210 0.671 0.467 0.965 0.482 CB 1.531 115 residues pruned to eliminate duplicates Z: 116 52.498 2.199 0.631 0.467 0.913 0.609 CB 1.546 116 residues pruned to eliminate duplicates Z: 91 60.420 2.234 0.840 0.526 0.933 0.567 CB 1.618 91 residues pruned to eliminate duplicates Z: 115 53.082 2.196 0.703 0.457 0.921 0.570 CB 1.508 115 residues pruned to eliminate duplicates Z: 32 36.623 2.307 0.828 0.616 0.903 0.710 CB 1.547 32 residues pruned to eliminate duplicates Z: 113 55.055 2.233 0.608 0.486 0.938 0.598 CB 1.567 113 residues pruned to eliminate duplicates Z: 136 54.160 2.177 0.684 0.450 0.896 0.563 CB 1.494 136 residues pruned to eliminate duplicates Z: 37 34.699 2.296 0.670 0.542 0.972 0.583 CB 1.490 37 residues pruned to eliminate duplicates Z: 23 36.396 2.451 0.906 0.619 0.909 0.591 CB 1.633 23 residues pruned to eliminate duplicates Z: 58 41.509 2.267 0.745 0.487 0.947 0.596 CB 1.486 58 residues pruned to eliminate duplicates Z: 120 55.234 2.214 0.677 0.465 0.916 0.555 CB 1.543 120 residues pruned to eliminate duplicates Z: 112 54.814 2.247 0.675 0.469 0.919 0.640 CB 1.553 112 residues pruned to eliminate duplicates Z: 62 35.374 2.222 0.647 0.469 0.918 0.541 CB 1.392 62 residues pruned to eliminate duplicates Z: 112 57.018 2.231 0.746 0.472 0.919 0.622 CB 1.557 112 residues pruned to eliminate duplicates Z: 111 52.995 2.240 0.655 0.470 0.909 0.591 CB 1.544 111 residues pruned to eliminate duplicates Z: 113 54.990 2.217 0.705 0.474 0.929 0.598 CB 1.520 113 residues pruned to eliminate duplicates Z: 174 73.744 2.214 0.724 0.500 0.936 0.578 CB 1.569 174 residues pruned to eliminate duplicates Z: 125 55.744 2.201 0.668 0.474 0.927 0.548 CB 1.510 125 residues pruned to eliminate duplicates Z: 128 55.432 2.193 0.641 0.484 0.898 0.591 CB 1.548 128 residues pruned to eliminate duplicates Z: 94 48.006 2.205 0.705 0.438 0.914 0.548 CB 1.545 94 residues pruned to eliminate duplicates Z: 112 56.975 2.239 0.723 0.489 0.919 0.658 CB 1.543 112 residues pruned to eliminate duplicates Z: 124 54.301 2.216 0.702 0.441 0.919 0.610 CB 1.502 124 residues pruned to eliminate duplicates Z: 83 53.003 2.240 0.779 0.536 0.902 0.671 CB 1.571 83 residues pruned to eliminate duplicates Z: 114 53.908 2.223 0.686 0.470 0.920 0.628 CB 1.515 114 residues pruned to eliminate duplicates Z: 114 53.631 2.208 0.623 0.474 0.929 0.549 CB 1.555 114 residues pruned to eliminate duplicates Z: 41 24.316 2.187 0.578 0.379 0.900 0.450 CB 1.408 41 residues pruned to eliminate duplicates Z: 93 41.351 2.143 0.668 0.421 0.880 0.641 CB 1.487 93 residues pruned to eliminate duplicates Z: 90 40.795 2.147 0.608 0.407 0.921 0.573 CB 1.500 90 residues pruned to eliminate duplicates Z: 90 42.870 2.171 0.629 0.439 0.899 0.640 CB 1.523 90 residues pruned to eliminate duplicates Z: 87 39.245 2.172 0.547 0.420 0.895 0.547 CB 1.528 87 residues pruned to eliminate duplicates Z: 12 8.833 1.991 0.219 0.304 0.909 0.364 CA 1.502 12 residues pruned to eliminate duplicates Z: 86 40.360 2.155 0.634 0.401 0.906 0.624 CB 1.523 86 residues pruned to eliminate duplicates Z: 86 41.295 2.145 0.687 0.403 0.882 0.576 CB 1.553 86 residues pruned to eliminate duplicates Z: 82 42.729 2.196 0.667 0.413 0.926 0.605 CB 1.534 82 residues pruned to eliminate duplicates Z: 84 40.298 2.184 0.608 0.403 0.904 0.566 CB 1.544 84 residues pruned to eliminate duplicates Z: 88 39.181 2.151 0.603 0.399 0.908 0.598 CB 1.493 88 residues pruned to eliminate duplicates Z: 93 40.222 2.109 0.606 0.428 0.913 0.587 CB 1.461 93 residues pruned to eliminate duplicates Z: 87 39.169 2.155 0.609 0.397 0.895 0.570 CB 1.516 87 residues pruned to eliminate duplicates Z: 82 39.716 2.201 0.621 0.426 0.864 0.580 CB 1.545 82 residues pruned to eliminate duplicates Z: 85 42.399 2.179 0.622 0.427 0.929 0.583 CB 1.520 85 residues pruned to eliminate duplicates Z: 85 41.551 2.190 0.554 0.433 0.940 0.536 CB 1.518 85 residues pruned to eliminate duplicates Z: 83 42.888 2.200 0.647 0.436 0.902 0.610 CB 1.548 83 residues pruned to eliminate duplicates Z: 61 31.577 2.173 0.579 0.374 0.917 0.483 CB 1.483 61 residues pruned to eliminate duplicates Z: 100 45.793 2.167 0.562 0.441 0.939 0.677 CB 1.539 100 residues pruned to eliminate duplicates Z: 85 42.245 2.185 0.602 0.423 0.940 0.571 CB 1.517 85 residues pruned to eliminate duplicates Z: 85 41.956 2.196 0.594 0.417 0.929 0.560 CB 1.535 85 residues pruned to eliminate duplicates Z: 85 40.274 2.174 0.606 0.419 0.917 0.560 CB 1.494 85 residues pruned to eliminate duplicates Z: 84 42.022 2.178 0.595 0.416 0.940 0.578 CB 1.542 84 residues pruned to eliminate duplicates Z: 84 42.056 2.170 0.629 0.441 0.916 0.639 CB 1.515 84 residues pruned to eliminate duplicates Z: 58 40.828 2.267 0.750 0.501 0.930 0.632 CB 1.465 58 residues pruned to eliminate duplicates Z: 86 42.845 2.181 0.676 0.402 0.929 0.600 CB 1.516 86 residues pruned to eliminate duplicates Z: 87 45.958 2.191 0.671 0.443 0.930 0.593 CB 1.544 87 residues pruned to eliminate duplicates Z: 117 50.461 2.197 0.710 0.439 0.897 0.569 CB 1.481 117 residues pruned to eliminate duplicates Z: 84 43.472 2.192 0.622 0.427 0.940 0.663 CB 1.541 84 residues pruned to eliminate duplicates Z: 84 40.856 2.176 0.657 0.416 0.892 0.639 CB 1.522 84 residues pruned to eliminate duplicates Z: 89 51.411 2.234 0.784 0.476 0.943 0.636 CB 1.493 89 residues pruned to eliminate duplicates Z: 86 43.491 2.169 0.641 0.434 0.929 0.635 CB 1.527 86 residues pruned to eliminate duplicates Z: 91 44.756 2.177 0.664 0.443 0.911 0.589 CB 1.516 91 residues pruned to eliminate duplicates Z: 86 44.458 2.181 0.657 0.421 0.953 0.600 CB 1.520 86 residues pruned to eliminate duplicates Z: 84 42.460 2.195 0.645 0.427 0.904 0.590 CB 1.542 84 residues pruned to eliminate duplicates Z: 59 36.520 2.162 0.586 0.430 0.931 0.569 CB 1.615 59 residues pruned to eliminate duplicates Z: 113 51.967 2.222 0.668 0.477 0.911 0.643 CB 1.490 113 residues pruned to eliminate duplicates Z: 85 42.556 2.180 0.662 0.404 0.940 0.607 CB 1.507 85 residues pruned to eliminate duplicates Z: 85 40.324 2.193 0.633 0.406 0.893 0.571 CB 1.520 85 residues pruned to eliminate duplicates Z: 86 38.361 2.160 0.657 0.398 0.882 0.565 CB 1.467 86 residues pruned to eliminate duplicates Z: 38 26.171 2.151 0.646 0.385 0.919 0.514 CB 1.494 38 residues pruned to eliminate duplicates Z: 58 37.476 2.168 0.669 0.440 0.912 0.596 CB 1.600 58 residues pruned to eliminate duplicates Z: 59 37.815 2.187 0.618 0.440 0.948 0.672 CB 1.574 59 residues pruned to eliminate duplicates Z: 84 41.062 2.194 0.690 0.429 0.867 0.627 CB 1.509 84 residues pruned to eliminate duplicates Z: 92 38.577 2.114 0.618 0.396 0.879 0.516 CB 1.501 92 residues pruned to eliminate duplicates Z: 91 39.579 2.148 0.620 0.433 0.856 0.544 CB 1.502 91 residues pruned to eliminate duplicates Z: 49 30.860 2.204 0.753 0.353 0.917 0.542 CB 1.474 49 residues pruned to eliminate duplicates Z: 91 44.088 2.167 0.671 0.441 0.922 0.689 CB 1.478 91 residues pruned to eliminate duplicates Z: 83 42.307 2.201 0.717 0.407 0.890 0.622 CB 1.532 83 residues pruned to eliminate duplicates Z: 87 44.529 2.178 0.706 0.429 0.919 0.628 CB 1.515 87 residues pruned to eliminate duplicates Z: 85 40.376 2.162 0.640 0.405 0.940 0.619 CB 1.460 85 residues pruned to eliminate duplicates Z: 86 41.860 2.178 0.704 0.409 0.906 0.565 CB 1.485 86 residues pruned to eliminate duplicates Z: 58 39.036 2.175 0.656 0.453 0.930 0.702 CB 1.620 58 residues pruned to eliminate duplicates Z: 60 34.731 2.151 0.630 0.416 0.915 0.576 CB 1.538 60 residues pruned to eliminate duplicates Z: 85 44.888 2.185 0.698 0.421 0.940 0.583 CB 1.524 85 residues pruned to eliminate duplicates Z: 90 44.392 2.179 0.643 0.434 0.933 0.596 CB 1.508 90 residues pruned to eliminate duplicates Z: 57 36.161 2.175 0.697 0.450 0.875 0.607 CB 1.576 57 residues pruned to eliminate duplicates Z: 85 40.731 2.172 0.600 0.415 0.929 0.631 CB 1.504 85 residues pruned to eliminate duplicates Z: 84 41.017 2.190 0.670 0.421 0.880 0.651 CB 1.521 84 residues pruned to eliminate duplicates Z: 83 43.582 2.154 0.691 0.430 0.915 0.659 CB 1.554 83 residues pruned to eliminate duplicates Z: 90 43.940 2.172 0.734 0.423 0.910 0.573 CB 1.472 90 residues pruned to eliminate duplicates Z: 57 38.594 2.189 0.704 0.430 0.911 0.625 CB 1.632 57 residues pruned to eliminate duplicates Z: 57 37.963 2.174 0.665 0.437 0.946 0.554 CB 1.580 57 residues pruned to eliminate duplicates Z: 58 36.650 2.163 0.684 0.428 0.895 0.667 CB 1.605 58 residues pruned to eliminate duplicates Z: 85 41.049 2.180 0.638 0.430 0.893 0.583 CB 1.510 85 residues pruned to eliminate duplicates Z: 86 40.141 2.181 0.643 0.402 0.894 0.612 CB 1.506 86 residues pruned to eliminate duplicates Z: 85 45.322 2.183 0.767 0.420 0.905 0.607 CB 1.540 85 residues pruned to eliminate duplicates Z: 24 26.206 2.213 0.607 0.548 0.913 0.609 CB 1.606 24 residues pruned to eliminate duplicates Z: 86 43.208 2.182 0.681 0.410 0.953 0.600 CB 1.474 86 residues pruned to eliminate duplicates Z: 58 35.421 2.170 0.634 0.413 0.930 0.561 CB 1.558 58 residues pruned to eliminate duplicates Z: 87 42.703 2.166 0.698 0.412 0.907 0.663 CB 1.514 87 residues pruned to eliminate duplicates Z: 92 39.736 2.163 0.565 0.411 0.912 0.549 CB 1.481 92 residues pruned to eliminate duplicates Z: 116 48.886 2.181 0.669 0.400 0.922 0.539 CB 1.509 103 residues pruned to eliminate duplicates Z: 14 31.327 2.118 1.008 0.866 1.000 0.692 CA 1.495 14 residues pruned to eliminate duplicates Z: 73 43.073 2.187 0.847 0.436 0.903 0.583 CB 1.487 73 residues pruned to eliminate duplicates Z: 83 45.747 2.210 0.707 0.420 0.951 0.585 CB 1.530 83 residues pruned to eliminate duplicates Z: 27 25.424 2.148 0.774 0.496 0.846 0.500 CB 1.553 27 residues pruned to eliminate duplicates Z: 84 46.710 2.213 0.741 0.419 0.928 0.651 CB 1.562 84 residues pruned to eliminate duplicates Z: 24 31.060 2.229 0.901 0.560 0.870 0.609 CB 1.659 24 residues pruned to eliminate duplicates Z: 87 46.825 2.186 0.769 0.416 0.942 0.640 CB 1.512 87 residues pruned to eliminate duplicates Z: 84 47.655 2.201 0.803 0.417 0.952 0.602 CB 1.510 84 residues pruned to eliminate duplicates Z: 61 38.736 2.166 0.755 0.431 0.917 0.617 CB 1.541 61 residues pruned to eliminate duplicates Z: 22 33.198 2.259 0.862 0.602 0.952 0.762 CB 1.641 22 residues pruned to eliminate duplicates Z: 98 46.688 2.181 0.759 0.406 0.897 0.557 CB 1.520 98 residues pruned to eliminate duplicates Z: 40 34.293 2.165 0.931 0.513 0.846 0.590 CB 1.533 40 residues pruned to eliminate duplicates Z: 93 46.053 2.157 0.758 0.438 0.902 0.576 CB 1.496 93 residues pruned to eliminate duplicates Z: 17 21.131 2.123 0.841 0.487 0.938 0.562 CB 1.461 17 residues pruned to eliminate duplicates Z: 19 25.853 2.135 0.935 0.640 0.889 0.722 CB 1.455 19 residues pruned to eliminate duplicates Z: 19 29.194 2.173 0.794 0.697 0.944 0.833 CB 1.561 19 residues pruned to eliminate duplicates Z: 12 15.661 1.899 0.801 0.666 0.818 0.727 CA 1.448 12 residues pruned to eliminate duplicates Z: 21 25.453 2.085 0.763 0.648 0.950 0.600 CB 1.419 21 residues pruned to eliminate duplicates Z: 21 27.096 2.107 0.921 0.627 0.900 0.650 CB 1.476 21 residues pruned to eliminate duplicates Z: 20 27.551 2.111 0.861 0.642 0.947 0.737 CB 1.488 20 residues pruned to eliminate duplicates Z: 69 40.821 2.210 0.911 0.424 0.853 0.574 CB 1.488 69 residues pruned to eliminate duplicates Z: 49 32.414 2.142 0.882 0.478 0.854 0.646 CB 1.390 49 residues pruned to eliminate duplicates Z: 20 28.376 2.111 0.953 0.613 1.000 0.684 CA 1.419 20 residues pruned to eliminate duplicates Z: 21 31.110 2.091 0.936 0.705 1.000 0.900 CB 1.427 21 residues pruned to eliminate duplicates Z: 31 28.335 2.196 0.833 0.470 0.900 0.667 CB 1.472 31 residues pruned to eliminate duplicates Z: 19 30.745 2.162 0.924 0.692 1.000 0.833 CB 1.462 19 residues pruned to eliminate duplicates Z: 11 8.181 1.933 0.792 0.250 0.800 0.600 CB 1.244 11 residues pruned to eliminate duplicates Z: 10 11.473 2.021 0.882 0.312 0.778 0.556 CA 1.592 10 residues pruned to eliminate duplicates Z: 58 37.489 2.164 0.836 0.460 0.930 0.596 CB 1.401 58 residues pruned to eliminate duplicates Z: 25 30.210 2.191 0.882 0.552 0.958 0.667 CB 1.483 25 residues pruned to eliminate duplicates Z: 34 27.265 2.112 0.819 0.451 0.939 0.606 CB 1.383 34 residues pruned to eliminate duplicates Z: 38 24.230 2.163 0.825 0.353 0.838 0.541 CB 1.412 38 residues pruned to eliminate duplicates Z: 31 24.652 2.131 0.832 0.398 0.900 0.600 CB 1.425 31 residues pruned to eliminate duplicates Z: 25 25.356 2.138 0.724 0.501 0.958 0.542 CB 1.464 25 residues pruned to eliminate duplicates Z: 6 5.832 2.180 0.531 0.279 0.800 0.400 CB 1.254 6 residues pruned to eliminate duplicates Z: 6 8.818 2.134 0.471 0.341 0.800 0.400 CB 1.866 6 residues pruned to eliminate duplicates Z: 9 3.902 1.819 0.248 0.173 0.875 0.500 CB 1.032 9 residues pruned to eliminate duplicates Z: 33 25.348 2.146 0.672 0.430 0.938 0.562 CB 1.432 33 residues pruned to eliminate duplicates Z: 34 27.121 2.118 0.791 0.424 0.939 0.545 CB 1.434 34 residues pruned to eliminate duplicates Z: 88 50.101 2.213 0.772 0.490 0.920 0.598 CB 1.504 88 residues pruned to eliminate duplicates Z: 63 35.415 2.118 0.704 0.443 0.903 0.613 CB 1.464 63 residues pruned to eliminate duplicates Z: 30 28.799 2.194 0.684 0.534 0.862 0.655 CA 1.623 30 residues pruned to eliminate duplicates Z: 30 28.778 2.165 0.682 0.509 0.897 0.655 CA 1.622 30 residues pruned to eliminate duplicates Z: 62 40.796 2.147 0.783 0.478 0.918 0.607 CB 1.519 62 residues pruned to eliminate duplicates Z: 34 25.475 2.114 0.698 0.466 0.848 0.545 CA 1.508 34 residues pruned to eliminate duplicates Z: 29 31.973 2.200 0.733 0.538 0.964 0.679 CA 1.583 29 residues pruned to eliminate duplicates Z: 62 42.510 2.161 0.768 0.489 0.934 0.656 CB 1.542 62 residues pruned to eliminate duplicates Z: 45 30.295 2.155 0.728 0.406 0.886 0.545 CB 1.526 45 residues pruned to eliminate duplicates Z: 46 30.380 2.157 0.700 0.426 0.911 0.578 CB 1.465 61 residues pruned to eliminate duplicates Z: 31 30.525 2.152 0.721 0.509 0.933 0.533 CB 1.599 31 residues pruned to eliminate duplicates Z: 30 28.860 2.177 0.744 0.519 0.862 0.552 CA 1.607 30 residues pruned to eliminate duplicates Z: 30 31.585 2.183 0.769 0.545 0.897 0.586 CB 1.620 30 residues pruned to eliminate duplicates Z: 60 42.534 2.209 0.753 0.491 0.915 0.593 CB 1.576 60 residues pruned to eliminate duplicates Z: 36 28.095 2.162 0.716 0.459 0.886 0.571 CB 1.507 36 residues pruned to eliminate duplicates Z: 32 29.522 2.155 0.696 0.480 0.903 0.516 CB 1.639 32 residues pruned to eliminate duplicates Z: 36 31.063 2.181 0.621 0.497 0.943 0.657 CA 1.580 36 residues pruned to eliminate duplicates Z: 31 28.639 2.160 0.704 0.502 0.867 0.500 CB 1.635 31 residues pruned to eliminate duplicates Z: 47 28.916 2.127 0.681 0.425 0.870 0.652 CB 1.482 47 residues pruned to eliminate duplicates Z: 63 41.222 2.141 0.750 0.499 0.919 0.645 CB 1.520 63 residues pruned to eliminate duplicates Z: 28 28.939 2.230 0.689 0.526 0.889 0.630 CA 1.621 28 residues pruned to eliminate duplicates Z: 88 51.862 2.209 0.820 0.482 0.931 0.575 CB 1.513 88 residues pruned to eliminate duplicates Z: 32 29.650 2.106 0.829 0.482 0.903 0.516 CB 1.558 32 residues pruned to eliminate duplicates Z: 37 26.518 2.105 0.769 0.447 0.833 0.556 CB 1.505 37 residues pruned to eliminate duplicates Z: 61 39.542 2.137 0.816 0.453 0.900 0.567 CB 1.533 61 residues pruned to eliminate duplicates Z: 65 33.653 2.068 0.750 0.439 0.875 0.531 CB 1.415 65 residues pruned to eliminate duplicates Z: 29 30.253 2.166 0.728 0.529 0.929 0.571 CA 1.599 29 residues pruned to eliminate duplicates Z: 35 34.220 2.155 0.802 0.465 0.941 0.559 CB 1.663 35 residues pruned to eliminate duplicates Z: 62 34.705 2.111 0.722 0.459 0.902 0.672 CB 1.413 62 residues pruned to eliminate duplicates 300 residues left after pruning, divided into chains as follows: A: 300 CC for partial structure against native data = 42.85 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 1 used as input for final density modification = 0.300, Contrast = 0.459, Connect. = 0.747 for dens.mod. cycle 1 = 0.300, Contrast = 0.530, Connect. = 0.777 for dens.mod. cycle 2 = 0.300, Contrast = 0.639, Connect. = 0.804 for dens.mod. cycle 3 = 0.300, Contrast = 0.649, Connect. = 0.806 for dens.mod. cycle 4 = 0.300, Contrast = 0.662, Connect. = 0.807 for dens.mod. cycle 5 = 0.300, Contrast = 0.668, Connect. = 0.809 for dens.mod. cycle 6 = 0.300, Contrast = 0.674, Connect. = 0.810 for dens.mod. cycle 7 = 0.300, Contrast = 0.677, Connect. = 0.811 for dens.mod. cycle 8 = 0.300, Contrast = 0.680, Connect. = 0.812 for dens.mod. cycle 9 = 0.300, Contrast = 0.681, Connect. = 0.812 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 0.675 0.744 0.712 0.699 0.718 0.720 0.706 0.682 0.655 0.628 0.822 0.892 0.856 0.845 0.857 0.853 0.836 0.803 0.768 0.734 N 3240 3182 3250 3245 3249 3101 3364 3418 3239 2824 Estimated mean FOM = 0.694 Pseudo-free CC = 71.51 % Best trace (cycle 1 with CC 47.85%) was saved as ./2hxv-1.9-parrot-noncs/2hxv-1.9-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 2.5 - Setup, data input and phasing 15.5 - FFTs and peak-searches 20.8 - Sphere of influence 0.4 - Rest of density modification 0.0 - Alpha-helix search 731.6 - Tripeptide search 15999.4 - Chain tracing 0.0 - NCS analysis 27.6 - B-value refinement for trace 0.4 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 03:57:48 Total time: 16798.32 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 281.66 Used memory is bytes: 14029152