null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 20:07:21 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: ./2i51-1.7-parrot-mrncs/2i51-1.7-parrot-mrncs.phi -a -n -t20 Cell and symmetry only from ./2i51-1.7-parrot-mrncs/2i51-1.7-parrot-mrncs.ins Phases from ./2i51-1.7-parrot-mrncs/2i51-1.7-parrot-mrncs.phi Native data from ./2i51-1.7-parrot-mrncs/2i51-1.7-parrot-mrncs.hkl Listing output to ./2i51-1.7-parrot-mrncs/2i51-1.7-parrot-mrncs.lst Phases output to ./2i51-1.7-parrot-mrncs/2i51-1.7-parrot-mrncs.phs Poly-Ala trace output to ./2i51-1.7-parrot-mrncs/2i51-1.7-parrot-mrncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 21 21 21 Allowed origin shift code: 4 49464 Reflections read from file ./2i51-1.7-parrot-mrncs/2i51-1.7-parrot-mrncs.phi 49464 Reflections read from file ./2i51-1.7-parrot-mrncs/2i51-1.7-parrot-mrncs.hkl 49464 Unique data, highest resolution = 1.700 Angstroms Anisotropic scaling: intensities multiplied by -0.000082h^2 +0.000162k^2 -0.000017l^2 +0.000000kl +0.000000hl +0.000000hk 3925 Reflections with d > 1.900 and 0 in range 1.900 > d > 1.700 added Density sharpening factor set to 1.20 Fourier grid = 128 x 128 x 51 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|> = 0.744 = 0.300, Contrast = 0.498, Connect. = 0.732 for dens.mod. cycle 1 = 0.300, Contrast = 0.584, Connect. = 0.749 for dens.mod. cycle 2 = 0.300, Contrast = 0.667, Connect. = 0.765 for dens.mod. cycle 3 = 0.300, Contrast = 0.682, Connect. = 0.770 for dens.mod. cycle 4 = 0.300, Contrast = 0.690, Connect. = 0.773 for dens.mod. cycle 5 = 0.300, Contrast = 0.693, Connect. = 0.775 for dens.mod. cycle 6 = 0.300, Contrast = 0.695, Connect. = 0.776 for dens.mod. cycle 7 = 0.300, Contrast = 0.695, Connect. = 0.776 for dens.mod. cycle 8 = 0.300, Contrast = 0.695, Connect. = 0.777 for dens.mod. cycle 9 = 0.300, Contrast = 0.695, Connect. = 0.777 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2637 peaks > 0.5 sigma used to seed fragment search Space for about 535 unique residues taking solvent into account 609 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 51.581 2.402 1.227 0.824 1.000 0.625 CA 1.821 B: 16 37.403 2.362 0.859 0.792 1.000 0.667 CB 1.702 C: 17 47.714 2.363 1.123 0.824 1.000 0.562 CA 1.795 17 residues pruned to eliminate duplicates D: 16 37.073 2.339 1.006 0.750 0.933 0.600 CB 1.749 15 residues pruned to eliminate duplicates E: 17 37.818 2.273 0.949 0.770 1.000 0.688 CB 1.680 17 residues pruned to eliminate duplicates F: 15 27.647 2.278 0.737 0.811 0.857 0.714 CB 1.662 15 residues pruned to eliminate duplicates G: 15 35.217 2.218 0.920 0.900 1.000 0.714 CB 1.578 H: 17 43.858 2.357 1.184 0.807 0.875 0.625 CA 1.862 17 residues pruned to eliminate duplicates I: 34 22.549 1.954 0.650 0.558 0.939 0.545 CB 1.225 J: 15 37.047 2.235 0.901 0.893 1.000 0.786 CB 1.673 15 residues pruned to eliminate duplicates K: 15 32.860 2.232 0.709 0.891 1.000 0.714 CB 1.655 15 residues pruned to eliminate duplicates L: 133 78.795 2.229 0.949 0.600 0.924 0.667 CB 1.553 20 residues pruned to eliminate duplicates M: 22 23.867 2.089 0.548 0.573 0.905 0.571 CB 1.659 N: 17 44.843 2.346 1.045 0.847 0.938 0.562 CA 1.850 17 residues pruned to eliminate duplicates O: 14 17.571 2.078 0.958 0.385 0.923 0.692 CB 1.466 7 residues pruned to eliminate duplicates P: 17 41.340 2.333 1.054 0.844 0.875 0.750 CA 1.834 17 residues pruned to eliminate duplicates Q: 18 41.749 2.249 1.056 0.816 1.000 0.706 CA 1.663 18 residues pruned to eliminate duplicates R: 15 31.559 2.249 0.725 0.871 0.929 0.857 CB 1.708 15 residues pruned to eliminate duplicates S: 32 47.608 2.266 1.004 0.688 0.968 0.742 CB 1.638 19 residues pruned to eliminate duplicates T: 32 36.461 2.106 0.905 0.558 0.968 0.645 CB 1.595 25 residues pruned to eliminate duplicates U: 29 25.434 2.014 0.648 0.477 0.929 0.429 CB 1.597 26 residues pruned to eliminate duplicates V: 19 25.869 2.107 0.538 0.780 0.944 0.722 CA 1.556 19 residues pruned to eliminate duplicates W: 35 29.661 2.008 0.807 0.490 0.912 0.559 CB 1.554 35 residues pruned to eliminate duplicates X: 16 36.653 2.268 0.920 0.803 1.000 0.667 CB 1.668 16 residues pruned to eliminate duplicates Y: 15 41.656 2.316 1.081 0.859 1.000 0.929 CB 1.700 15 residues pruned to eliminate duplicates Z: 46 58.141 2.252 1.145 0.633 0.956 0.667 CB 1.658 30 residues pruned to eliminate duplicates Z: 19 25.857 2.112 0.503 0.778 0.944 0.722 CA 1.591 19 residues pruned to eliminate duplicates Z: 17 25.324 2.036 0.775 0.854 0.875 0.750 CA 1.479 17 residues pruned to eliminate duplicates Z: 15 31.518 2.240 0.660 0.894 1.000 0.857 CB 1.625 15 residues pruned to eliminate duplicates Z: 18 28.015 2.186 0.806 0.785 0.824 0.588 CA 1.626 18 residues pruned to eliminate duplicates Z: 15 31.976 2.292 0.730 0.874 0.929 0.786 CA 1.689 15 residues pruned to eliminate duplicates Z: 19 42.306 2.152 1.142 0.794 0.944 0.667 CB 1.770 19 residues pruned to eliminate duplicates Z: 46 54.621 2.253 1.142 0.624 0.933 0.711 CB 1.608 47 residues pruned to eliminate duplicates Z: 47 56.156 2.234 1.173 0.640 0.935 0.717 CB 1.601 47 residues pruned to eliminate duplicates Z: 16 27.491 2.204 0.782 0.833 0.867 0.733 CA 1.564 16 residues pruned to eliminate duplicates Z: 33 24.910 1.969 0.525 0.511 0.969 0.562 CB 1.497 33 residues pruned to eliminate duplicates Z: 34 40.128 2.144 1.098 0.531 0.970 0.667 CB 1.552 34 residues pruned to eliminate duplicates Z: 17 47.617 2.358 1.126 0.801 1.000 0.625 CA 1.825 17 residues pruned to eliminate duplicates Z: 15 34.426 2.132 0.983 0.887 1.000 0.786 CB 1.570 15 residues pruned to eliminate duplicates Z: 11 17.102 2.106 0.896 0.871 0.800 0.300 CB 1.235 11 residues pruned to eliminate duplicates Z: 19 33.735 2.100 0.904 0.784 0.944 0.722 CB 1.640 19 residues pruned to eliminate duplicates Z: 34 40.646 2.152 1.064 0.515 0.939 0.697 CB 1.672 Z: 14 34.261 2.298 0.851 0.888 0.923 0.923 CB 1.744 14 residues pruned to eliminate duplicates Z: 26 20.302 1.951 0.543 0.534 0.880 0.560 CB 1.482 25 residues pruned to eliminate duplicates Z: 130 86.026 2.224 1.076 0.605 0.953 0.705 CB 1.557 130 residues pruned to eliminate duplicates Z: 27 24.755 2.126 0.652 0.550 0.962 0.500 CB 1.369 27 residues pruned to eliminate duplicates Z: 12 21.254 2.250 1.000 0.466 0.909 0.818 CB 1.622 13 residues pruned to eliminate duplicates Z: 15 39.406 2.344 1.088 0.859 0.929 0.500 CB 1.705 15 residues pruned to eliminate duplicates Z: 16 43.868 2.359 1.206 0.802 0.933 0.533 CB 1.791 16 residues pruned to eliminate duplicates Z: 32 27.317 2.081 0.658 0.511 0.903 0.581 CB 1.556 32 residues pruned to eliminate duplicates Z: 17 32.003 2.046 0.935 0.804 1.000 0.625 CB 1.550 17 residues pruned to eliminate duplicates Z: 102 71.694 2.226 1.099 0.574 0.941 0.683 CB 1.512 102 residues pruned to eliminate duplicates Z: 32 27.898 2.092 0.673 0.501 0.903 0.581 CB 1.583 32 residues pruned to eliminate duplicates Z: 19 31.278 2.233 1.128 0.564 0.944 0.722 CB 1.544 19 residues pruned to eliminate duplicates Z: 36 37.089 2.175 0.985 0.562 0.971 0.743 CB 1.408 36 residues pruned to eliminate duplicates Z: 88 53.764 2.143 0.858 0.563 0.908 0.678 CB 1.500 49 residues pruned to eliminate duplicates Z: 83 62.682 2.199 0.952 0.579 0.976 0.683 CB 1.532 83 residues pruned to eliminate duplicates Z: 47 43.841 2.168 0.902 0.656 0.913 0.717 CB 1.485 54 residues pruned to eliminate duplicates Z: 10 15.536 2.151 0.703 0.848 0.778 0.667 CB 1.349 10 residues pruned to eliminate duplicates Z: 17 44.718 2.354 1.011 0.797 1.000 0.688 CA 1.821 17 residues pruned to eliminate duplicates Z: 49 59.875 2.320 1.108 0.624 0.917 0.646 CB 1.714 50 residues pruned to eliminate duplicates Z: 17 43.314 2.341 0.899 0.851 1.000 0.688 CA 1.803 17 residues pruned to eliminate duplicates Z: 15 33.983 2.231 0.735 0.886 1.000 0.786 CA 1.694 15 residues pruned to eliminate duplicates Z: 25 30.274 2.122 0.788 0.528 0.917 0.500 CB 1.728 25 residues pruned to eliminate duplicates Z: 28 23.217 2.039 0.657 0.575 0.926 0.556 CB 1.328 28 residues pruned to eliminate duplicates Z: 22 21.765 2.056 0.729 0.449 0.857 0.571 CB 1.641 22 residues pruned to eliminate duplicates Z: 16 35.120 2.175 0.854 0.797 1.000 0.733 CB 1.733 16 residues pruned to eliminate duplicates Z: 10 15.435 2.110 0.548 0.772 0.889 0.667 CB 1.393 10 residues pruned to eliminate duplicates Z: 44 56.656 2.283 1.121 0.654 0.930 0.698 CB 1.663 44 residues pruned to eliminate duplicates Z: 135 72.103 2.165 0.906 0.602 0.910 0.649 CB 1.505 136 residues pruned to eliminate duplicates Z: 12 19.755 2.145 1.155 0.449 0.909 0.727 CB 1.493 12 residues pruned to eliminate duplicates Z: 86 57.492 2.181 0.920 0.576 0.906 0.671 CB 1.528 81 residues pruned to eliminate duplicates Z: 16 31.806 2.186 0.884 0.806 0.933 0.667 CB 1.636 16 residues pruned to eliminate duplicates Z: 18 17.364 2.050 0.756 0.358 0.824 0.706 CB 1.657 18 residues pruned to eliminate duplicates Z: 12 24.146 1.960 0.951 0.706 1.000 0.909 CA 1.579 Z: 15 35.733 2.217 0.985 0.868 0.929 0.571 CB 1.708 15 residues pruned to eliminate duplicates Z: 16 35.011 2.201 0.861 0.877 1.000 0.800 CA 1.603 16 residues pruned to eliminate duplicates Z: 44 44.166 2.156 1.021 0.565 0.977 0.651 CB 1.487 44 residues pruned to eliminate duplicates Z: 41 40.383 2.183 0.957 0.514 0.900 0.700 CB 1.638 41 residues pruned to eliminate duplicates Z: 11 17.461 2.054 0.416 0.888 1.000 0.800 CA 1.369 16 residues pruned to eliminate duplicates Z: 82 68.633 2.232 1.101 0.582 0.938 0.691 CB 1.602 82 residues pruned to eliminate duplicates Z: 46 40.180 2.203 0.790 0.606 0.933 0.622 CB 1.471 46 residues pruned to eliminate duplicates Z: 82 65.754 2.246 0.953 0.597 0.951 0.667 CB 1.597 82 residues pruned to eliminate duplicates Z: 12 32.510 2.200 1.255 0.667 1.000 0.818 CB 1.693 12 residues pruned to eliminate duplicates Z: 131 75.436 2.236 0.881 0.597 0.915 0.662 CB 1.567 131 residues pruned to eliminate duplicates Z: 12 19.008 1.979 0.891 0.834 0.818 0.455 CB 1.403 12 residues pruned to eliminate duplicates Z: 13 15.866 1.986 0.670 0.488 0.917 0.583 CB 1.525 13 residues pruned to eliminate duplicates Z: 33 43.292 2.129 0.981 0.676 0.969 0.719 CB 1.593 33 residues pruned to eliminate duplicates Z: 35 25.961 2.158 0.664 0.484 0.912 0.559 CB 1.383 34 residues pruned to eliminate duplicates Z: 22 24.760 1.927 0.817 0.660 0.905 0.762 CA 1.470 12 residues pruned to eliminate duplicates Z: 12 23.433 2.280 1.308 0.478 0.909 0.727 CB 1.510 12 residues pruned to eliminate duplicates Z: 10 13.495 2.147 0.329 0.840 1.000 0.778 CB 1.176 10 residues pruned to eliminate duplicates Z: 35 30.566 2.104 0.957 0.475 0.941 0.618 CB 1.387 35 residues pruned to eliminate duplicates Z: 17 30.423 2.089 0.871 0.838 0.938 0.562 CA 1.551 17 residues pruned to eliminate duplicates Z: 10 19.225 2.053 0.544 0.876 1.000 0.778 CA 1.470 10 residues pruned to eliminate duplicates Z: 17 30.633 2.249 0.609 0.795 0.938 0.688 CB 1.744 17 residues pruned to eliminate duplicates Z: 11 21.828 2.000 1.346 0.707 0.900 0.600 CA 1.354 11 residues pruned to eliminate duplicates Z: 23 20.993 1.865 0.905 0.567 0.818 0.682 CA 1.443 23 residues pruned to eliminate duplicates Z: 27 22.834 2.087 0.524 0.567 0.923 0.462 CB 1.430 27 residues pruned to eliminate duplicates Z: 95 67.282 2.204 1.005 0.587 0.947 0.691 CB 1.525 95 residues pruned to eliminate duplicates Z: 12 18.197 1.935 0.565 0.906 1.000 0.818 CB 1.289 12 residues pruned to eliminate duplicates Z: 16 12.946 1.893 0.268 0.525 0.933 0.533 CA 1.455 16 residues pruned to eliminate duplicates Z: 17 21.880 2.162 0.766 0.410 0.938 0.500 CB 1.679 16 residues pruned to eliminate duplicates Z: 37 43.712 2.179 1.165 0.543 0.917 0.750 CB 1.616 37 residues pruned to eliminate duplicates Z: 129 71.463 2.192 0.909 0.591 0.922 0.672 CB 1.501 129 residues pruned to eliminate duplicates Z: 17 27.079 2.079 0.692 0.844 0.938 0.500 CA 1.527 17 residues pruned to eliminate duplicates Z: 15 34.920 2.215 0.840 0.864 1.000 0.857 CA 1.679 15 residues pruned to eliminate duplicates Z: 13 20.952 2.219 1.004 0.563 0.833 0.583 CB 1.535 13 residues pruned to eliminate duplicates Z: 9 12.072 1.961 0.523 0.848 0.750 0.625 CB 1.414 9 residues pruned to eliminate duplicates Z: 11 17.155 1.942 0.572 0.835 0.900 0.700 CA 1.479 11 residues pruned to eliminate duplicates Z: 43 46.478 2.207 1.118 0.581 0.952 0.833 CB 1.489 43 residues pruned to eliminate duplicates Z: 12 24.057 1.967 1.326 0.699 0.909 0.818 CA 1.454 12 residues pruned to eliminate duplicates Z: 7 12.263 1.987 0.734 0.732 0.833 0.500 CA 1.416 7 residues pruned to eliminate duplicates Z: 20 21.553 2.075 1.009 0.401 0.895 0.579 CB 1.470 20 residues pruned to eliminate duplicates Z: 16 30.711 2.156 0.804 0.839 0.933 0.400 CB 1.632 16 residues pruned to eliminate duplicates Z: 36 29.276 2.078 0.857 0.501 0.943 0.657 CB 1.358 36 residues pruned to eliminate duplicates Z: 32 16.470 1.854 0.539 0.470 0.871 0.484 CB 1.227 32 residues pruned to eliminate duplicates Z: 18 10.452 1.763 0.792 0.345 0.706 0.471 CB 1.346 18 residues pruned to eliminate duplicates Z: 10 16.707 2.072 0.412 0.899 1.000 0.778 CB 1.360 10 residues pruned to eliminate duplicates Z: 33 49.903 2.224 1.089 0.696 0.938 0.781 CB 1.694 33 residues pruned to eliminate duplicates Z: 30 25.990 2.113 0.756 0.539 0.862 0.517 CB 1.453 30 residues pruned to eliminate duplicates Z: 23 26.302 1.900 0.897 0.664 0.909 0.773 CA 1.471 22 residues pruned to eliminate duplicates Z: 89 58.840 2.135 0.972 0.583 0.920 0.693 CB 1.495 89 residues pruned to eliminate duplicates Z: 13 15.751 1.867 0.367 0.720 1.000 0.667 CA 1.460 13 residues pruned to eliminate duplicates Z: 13 13.589 1.828 0.395 0.761 0.917 0.833 CB 1.331 13 residues pruned to eliminate duplicates Z: 23 20.576 1.855 0.766 0.621 0.864 0.727 CA 1.383 22 residues pruned to eliminate duplicates Z: 32 36.935 2.116 0.769 0.561 1.000 0.613 CB 1.671 33 residues pruned to eliminate duplicates Z: 32 31.318 2.084 0.786 0.512 0.935 0.581 CB 1.595 32 residues pruned to eliminate duplicates Z: 17 11.170 1.892 0.648 0.411 0.812 0.562 CB 1.210 17 residues pruned to eliminate duplicates Z: 46 53.181 2.306 1.122 0.571 0.911 0.578 CB 1.661 46 residues pruned to eliminate duplicates Z: 46 49.850 2.250 0.986 0.625 0.889 0.733 CB 1.663 46 residues pruned to eliminate duplicates Z: 40 33.417 2.097 0.783 0.619 0.897 0.590 CB 1.426 40 residues pruned to eliminate duplicates Z: 23 24.347 1.856 0.842 0.621 0.955 0.682 CB 1.419 23 residues pruned to eliminate duplicates Z: 130 80.669 2.232 1.013 0.604 0.938 0.682 CB 1.526 130 residues pruned to eliminate duplicates Z: 13 28.482 2.314 0.581 0.861 1.000 0.917 CB 1.652 13 residues pruned to eliminate duplicates Z: 30 30.778 2.133 0.722 0.545 0.931 0.759 CB 1.599 30 residues pruned to eliminate duplicates Z: 82 59.811 2.208 0.945 0.556 0.938 0.617 CB 1.562 82 residues pruned to eliminate duplicates Z: 18 16.467 2.087 0.625 0.365 0.882 0.588 CB 1.544 18 residues pruned to eliminate duplicates Z: 7 9.619 2.052 0.707 0.741 0.667 0.500 CB 1.355 7 residues pruned to eliminate duplicates Z: 11 15.510 2.028 0.387 0.862 1.000 0.700 CA 1.281 11 residues pruned to eliminate duplicates Z: 37 44.359 2.202 1.063 0.540 0.972 0.667 CB 1.610 37 residues pruned to eliminate duplicates Z: 15 26.857 2.228 1.113 0.502 0.929 0.571 CB 1.639 15 residues pruned to eliminate duplicates Z: 61 51.767 2.202 0.970 0.557 0.933 0.667 CB 1.560 94 residues pruned to eliminate duplicates Z: 33 43.498 2.130 1.184 0.567 0.969 0.656 CB 1.599 33 residues pruned to eliminate duplicates Z: 56 42.783 2.150 0.837 0.597 0.945 0.582 CB 1.408 56 residues pruned to eliminate duplicates Z: 25 26.453 2.050 0.646 0.542 0.958 0.667 CB 1.603 Z: 47 56.331 2.273 1.067 0.623 0.978 0.630 CB 1.609 47 residues pruned to eliminate duplicates Z: 18 28.103 2.236 1.141 0.513 0.941 0.882 CB 1.494 18 residues pruned to eliminate duplicates Z: 40 36.722 2.175 0.870 0.538 0.897 0.744 CB 1.551 40 residues pruned to eliminate duplicates Z: 20 13.494 2.009 0.400 0.451 0.895 0.421 CB 1.293 20 residues pruned to eliminate duplicates Z: 11 15.120 1.933 0.553 0.897 1.000 0.800 CB 1.140 11 residues pruned to eliminate duplicates Z: 15 27.366 2.161 0.748 0.787 0.929 0.786 CB 1.620 15 residues pruned to eliminate duplicates Z: 49 54.533 2.228 1.006 0.611 0.958 0.667 CB 1.654 49 residues pruned to eliminate duplicates Z: 36 40.418 2.132 1.048 0.543 0.943 0.657 CB 1.591 36 residues pruned to eliminate duplicates Z: 15 25.724 2.158 0.718 0.852 0.929 0.500 CB 1.478 15 residues pruned to eliminate duplicates Z: 10 21.959 2.100 0.637 0.872 1.000 0.667 CB 1.552 10 residues pruned to eliminate duplicates Z: 23 23.461 1.845 0.948 0.607 0.909 0.773 CA 1.383 23 residues pruned to eliminate duplicates Z: 10 17.852 2.068 0.360 0.913 1.000 0.889 CA 1.497 10 residues pruned to eliminate duplicates Z: 132 76.632 2.194 0.997 0.595 0.901 0.656 CB 1.549 132 residues pruned to eliminate duplicates Z: 46 54.283 2.256 1.081 0.626 0.911 0.622 CB 1.681 46 residues pruned to eliminate duplicates Z: 13 16.873 1.857 0.602 0.768 0.917 0.667 CA 1.409 13 residues pruned to eliminate duplicates Z: 84 64.312 2.226 0.982 0.581 0.940 0.687 CB 1.574 84 residues pruned to eliminate duplicates Z: 24 24.171 1.838 0.978 0.559 0.913 0.696 CA 1.435 24 residues pruned to eliminate duplicates Z: 19 27.612 1.912 1.087 0.669 0.944 0.778 CA 1.477 19 residues pruned to eliminate duplicates Z: 116 82.038 2.271 1.033 0.580 0.957 0.678 CB 1.605 117 residues pruned to eliminate duplicates Z: 48 39.826 2.126 0.853 0.595 0.915 0.553 CB 1.472 48 residues pruned to eliminate duplicates Z: 77 56.692 2.201 0.926 0.617 0.921 0.632 CB 1.491 77 residues pruned to eliminate duplicates Z: 56 45.469 2.207 0.884 0.511 0.964 0.673 CB 1.514 56 residues pruned to eliminate duplicates Z: 44 48.260 2.229 0.979 0.606 0.930 0.674 CB 1.622 44 residues pruned to eliminate duplicates Z: 45 52.019 2.256 0.920 0.644 0.932 0.727 CB 1.699 45 residues pruned to eliminate duplicates Z: 72 53.370 2.148 1.028 0.544 0.915 0.718 CB 1.521 72 residues pruned to eliminate duplicates Z: 24 23.424 1.892 0.749 0.632 1.000 0.739 CB 1.304 Z: 29 23.835 2.193 0.782 0.423 0.893 0.607 CB 1.398 29 residues pruned to eliminate duplicates Z: 19 25.100 2.169 1.135 0.497 0.889 0.611 CB 1.441 19 residues pruned to eliminate duplicates Z: 11 13.581 2.012 0.294 0.820 0.900 0.400 CA 1.388 11 residues pruned to eliminate duplicates Z: 10 20.895 2.084 0.731 0.840 1.000 0.444 CB 1.440 10 residues pruned to eliminate duplicates Z: 24 23.413 1.892 0.794 0.617 0.957 0.696 CB 1.346 24 residues pruned to eliminate duplicates Z: 84 60.487 2.134 0.925 0.565 0.952 0.651 CB 1.594 75 residues pruned to eliminate duplicates Z: 53 41.206 2.124 0.792 0.621 0.904 0.712 CB 1.482 53 residues pruned to eliminate duplicates Z: 86 64.682 2.227 0.929 0.599 0.941 0.671 CB 1.579 86 residues pruned to eliminate duplicates Z: 32 44.508 2.234 1.138 0.557 0.935 0.645 CB 1.692 32 residues pruned to eliminate duplicates Z: 33 44.232 2.194 1.224 0.521 0.938 0.688 CB 1.674 33 residues pruned to eliminate duplicates Z: 32 46.753 2.205 1.148 0.573 1.000 0.774 CB 1.652 32 residues pruned to eliminate duplicates Z: 45 65.069 2.303 1.284 0.668 0.932 0.750 CB 1.712 44 residues pruned to eliminate duplicates Z: 23 19.809 1.891 0.739 0.597 0.909 0.636 CB 1.287 23 residues pruned to eliminate duplicates Z: 15 37.168 2.233 0.994 0.876 1.000 0.571 CB 1.621 15 residues pruned to eliminate duplicates Z: 6 4.983 1.536 0.028 0.823 1.000 0.800 CA 1.066 6 residues pruned to eliminate duplicates Z: 50 51.663 2.213 1.042 0.623 0.918 0.673 CB 1.584 50 residues pruned to eliminate duplicates Z: 81 52.962 2.189 0.815 0.546 0.925 0.637 CB 1.541 81 residues pruned to eliminate duplicates Z: 13 15.307 1.994 1.152 0.409 0.750 0.500 CB 1.511 13 residues pruned to eliminate duplicates Z: 24 23.811 1.864 0.755 0.643 1.000 0.696 CB 1.328 24 residues pruned to eliminate duplicates Z: 24 21.411 1.997 0.537 0.579 0.913 0.609 CB 1.476 24 residues pruned to eliminate duplicates Z: 32 38.255 2.272 0.968 0.584 0.839 0.581 CB 1.690 32 residues pruned to eliminate duplicates Z: 7 13.302 1.977 0.355 0.849 1.000 0.833 CA 1.503 7 residues pruned to eliminate duplicates Z: 54 46.228 2.239 0.811 0.602 0.962 0.717 CB 1.477 54 residues pruned to eliminate duplicates Z: 51 38.262 2.072 0.846 0.608 0.920 0.540 CB 1.388 51 residues pruned to eliminate duplicates Z: 31 16.599 1.846 0.466 0.460 0.967 0.567 CB 1.207 31 residues pruned to eliminate duplicates Z: 12 23.161 2.246 1.318 0.582 0.727 0.727 CA 1.704 12 residues pruned to eliminate duplicates Z: 49 50.460 2.196 1.022 0.615 0.938 0.688 CB 1.569 31 residues pruned to eliminate duplicates Z: 89 51.916 2.115 0.908 0.552 0.920 0.648 CB 1.416 82 residues pruned to eliminate duplicates Z: 26 20.839 2.149 0.684 0.445 0.880 0.720 CB 1.385 26 residues pruned to eliminate duplicates Z: 46 54.746 2.235 1.042 0.648 0.956 0.689 CB 1.630 46 residues pruned to eliminate duplicates Z: 17 23.169 2.112 1.202 0.552 0.812 0.812 CB 1.457 17 residues pruned to eliminate duplicates Z: 11 16.777 1.930 0.631 0.898 1.000 0.800 CB 1.205 11 residues pruned to eliminate duplicates Z: 89 57.197 2.136 0.990 0.580 0.909 0.636 CB 1.460 89 residues pruned to eliminate duplicates Z: 58 48.445 2.210 0.887 0.631 0.930 0.719 CB 1.462 58 residues pruned to eliminate duplicates Z: 132 76.325 2.196 0.920 0.595 0.931 0.687 CB 1.551 132 residues pruned to eliminate duplicates Z: 14 6.536 1.613 0.375 0.486 0.923 0.615 CB 0.898 14 residues pruned to eliminate duplicates Z: 10 15.298 2.023 0.287 0.893 1.000 0.889 CB 1.406 10 residues pruned to eliminate duplicates Z: 17 53.607 2.334 1.280 0.839 1.000 0.750 CA 1.881 17 residues pruned to eliminate duplicates Z: 21 23.322 1.895 0.811 0.695 0.950 0.800 CA 1.339 22 residues pruned to eliminate duplicates Z: 23 20.511 1.886 0.827 0.589 0.909 0.682 CB 1.282 23 residues pruned to eliminate duplicates Z: 85 55.224 2.132 0.949 0.573 0.917 0.667 CB 1.474 85 residues pruned to eliminate duplicates Z: 17 24.156 2.054 0.676 0.849 0.875 0.438 CB 1.485 17 residues pruned to eliminate duplicates Z: 27 27.115 2.023 0.802 0.650 0.923 0.654 CB 1.374 27 residues pruned to eliminate duplicates Z: 11 17.294 1.911 0.552 0.896 1.000 0.800 CB 1.322 11 residues pruned to eliminate duplicates Z: 20 28.234 2.113 0.721 0.581 0.947 0.737 CB 1.740 23 residues pruned to eliminate duplicates Z: 15 32.060 2.321 0.671 0.800 1.000 0.786 CB 1.699 15 residues pruned to eliminate duplicates Z: 8 8.846 1.879 0.327 0.623 0.857 0.286 CB 1.393 8 residues pruned to eliminate duplicates Z: 85 63.349 2.231 0.874 0.612 0.929 0.643 CB 1.602 85 residues pruned to eliminate duplicates Z: 15 25.346 2.165 1.049 0.760 0.857 0.643 CB 1.414 15 residues pruned to eliminate duplicates Z: 44 56.803 2.249 1.086 0.671 0.930 0.744 CB 1.694 44 residues pruned to eliminate duplicates Z: 26 23.457 2.115 0.679 0.549 0.880 0.480 CB 1.431 26 residues pruned to eliminate duplicates Z: 19 18.974 2.129 0.746 0.473 0.833 0.500 CA 1.484 19 residues pruned to eliminate duplicates Z: 18 30.593 2.233 1.186 0.585 0.941 0.706 CB 1.489 18 residues pruned to eliminate duplicates Z: 14 37.771 2.297 1.005 0.897 1.000 0.923 CB 1.628 14 residues pruned to eliminate duplicates Z: 16 19.714 2.218 1.039 0.446 0.800 0.600 CB 1.488 16 residues pruned to eliminate duplicates Z: 10 13.183 1.848 0.806 0.548 1.000 0.667 CB 1.256 10 residues pruned to eliminate duplicates Z: 16 28.983 2.050 0.850 0.898 0.933 0.800 CB 1.513 16 residues pruned to eliminate duplicates Z: 11 18.817 1.957 0.622 0.837 1.000 0.700 CB 1.402 11 residues pruned to eliminate duplicates Z: 48 46.078 2.185 1.066 0.557 0.915 0.766 CB 1.539 48 residues pruned to eliminate duplicates Z: 30 27.786 2.189 0.758 0.554 0.862 0.621 CB 1.475 30 residues pruned to eliminate duplicates Z: 17 17.068 2.185 0.629 0.444 1.000 0.562 CB 1.270 17 residues pruned to eliminate duplicates Z: 46 53.054 2.252 1.032 0.610 0.933 0.622 CB 1.668 46 residues pruned to eliminate duplicates Z: 23 22.518 1.926 0.760 0.590 0.955 0.636 CB 1.362 23 residues pruned to eliminate duplicates Z: 17 31.902 2.088 0.857 0.825 1.000 0.688 CA 1.553 17 residues pruned to eliminate duplicates Z: 20 19.556 2.081 0.936 0.413 0.789 0.579 CB 1.545 20 residues pruned to eliminate duplicates Z: 16 38.001 2.240 0.961 0.852 1.000 0.800 CA 1.652 16 residues pruned to eliminate duplicates Z: 11 15.599 1.928 0.374 0.791 1.000 0.800 CB 1.442 11 residues pruned to eliminate duplicates Z: 17 35.329 2.243 0.849 0.783 1.000 0.500 CB 1.659 17 residues pruned to eliminate duplicates Z: 17 31.802 2.144 0.820 0.825 0.938 0.500 CA 1.640 17 residues pruned to eliminate duplicates Z: 78 39.955 2.057 0.693 0.512 0.896 0.597 CB 1.442 78 residues pruned to eliminate duplicates Z: 58 43.697 2.151 0.829 0.578 0.930 0.614 CB 1.468 58 residues pruned to eliminate duplicates Z: 34 39.584 2.104 1.124 0.578 0.939 0.818 CB 1.522 34 residues pruned to eliminate duplicates Z: 10 19.860 2.079 0.643 0.904 1.000 0.889 CB 1.380 10 residues pruned to eliminate duplicates Z: 84 57.938 2.161 0.947 0.594 0.904 0.602 CB 1.530 84 residues pruned to eliminate duplicates Z: 6 3.430 1.587 0.508 0.228 0.800 0.400 CB 1.101 6 residues pruned to eliminate duplicates Z: 31 32.307 2.191 1.052 0.469 0.867 0.567 CB 1.562 31 residues pruned to eliminate duplicates Z: 6 7.631 1.715 0.922 0.720 0.800 0.800 CB 1.060 6 residues pruned to eliminate duplicates Z: 10 19.526 2.191 0.885 0.545 1.000 0.778 CB 1.508 10 residues pruned to eliminate duplicates Z: 37 30.263 2.092 0.842 0.427 0.917 0.611 CB 1.540 37 residues pruned to eliminate duplicates Z: 112 72.067 2.183 1.036 0.583 0.910 0.676 CB 1.562 112 residues pruned to eliminate duplicates Z: 12 19.260 1.949 0.801 0.891 0.909 0.727 CA 1.309 12 residues pruned to eliminate duplicates Z: 90 62.773 2.211 0.981 0.538 0.910 0.629 CB 1.609 90 residues pruned to eliminate duplicates Z: 23 17.671 1.859 0.940 0.529 0.909 0.455 CB 1.117 23 residues pruned to eliminate duplicates Z: 11 17.460 1.949 0.540 0.800 1.000 0.600 CB 1.415 11 residues pruned to eliminate duplicates Z: 82 67.567 2.264 0.973 0.570 0.938 0.704 CB 1.675 82 residues pruned to eliminate duplicates Z: 43 45.013 2.161 1.150 0.481 0.952 0.690 CB 1.599 43 residues pruned to eliminate duplicates Z: 21 28.109 1.940 0.944 0.653 1.000 0.750 CB 1.446 21 residues pruned to eliminate duplicates Z: 21 19.362 1.905 0.755 0.530 0.950 0.700 CB 1.324 21 residues pruned to eliminate duplicates Z: 12 17.696 1.924 0.897 0.651 0.909 0.909 CB 1.397 12 residues pruned to eliminate duplicates Z: 9 16.181 2.253 0.702 0.659 1.000 0.875 CA 1.287 9 residues pruned to eliminate duplicates Z: 50 51.938 2.146 0.996 0.677 0.939 0.714 CB 1.568 50 residues pruned to eliminate duplicates Z: 10 17.783 2.029 0.370 0.889 1.000 1.000 CB 1.535 10 residues pruned to eliminate duplicates Z: 47 45.156 2.169 1.028 0.539 0.935 0.674 CB 1.559 47 residues pruned to eliminate duplicates Z: 23 22.625 1.868 0.723 0.644 1.000 0.773 CB 1.310 23 residues pruned to eliminate duplicates Z: 15 15.041 1.889 0.552 0.536 0.929 0.429 CB 1.425 11 residues pruned to eliminate duplicates Z: 77 56.822 2.197 0.901 0.622 0.921 0.697 CB 1.510 77 residues pruned to eliminate duplicates Z: 11 5.804 1.372 0.721 0.378 0.900 0.400 CB 0.983 11 residues pruned to eliminate duplicates Z: 20 40.141 2.273 0.925 0.755 0.947 0.579 CB 1.770 20 residues pruned to eliminate duplicates Z: 81 50.227 2.170 0.804 0.581 0.913 0.713 CB 1.455 81 residues pruned to eliminate duplicates Z: 16 38.009 2.266 0.897 0.835 1.000 0.733 CA 1.711 16 residues pruned to eliminate duplicates Z: 6 2.364 1.676 0.158 0.297 0.600 0.600 CB 1.139 6 residues pruned to eliminate duplicates Z: 16 39.771 2.240 1.034 0.843 1.000 0.800 CB 1.679 16 residues pruned to eliminate duplicates Z: 27 30.879 2.227 1.115 0.468 0.885 0.654 CB 1.501 27 residues pruned to eliminate duplicates Z: 11 17.520 1.962 0.675 0.868 0.900 0.700 CB 1.369 11 residues pruned to eliminate duplicates Z: 19 22.322 2.143 0.503 0.742 0.833 0.667 CB 1.578 19 residues pruned to eliminate duplicates Z: 41 35.341 2.011 0.833 0.545 0.900 0.650 CB 1.611 43 residues pruned to eliminate duplicates Z: 10 15.913 2.160 1.229 0.442 0.778 0.444 CA 1.503 10 residues pruned to eliminate duplicates Z: 6 4.307 1.642 0.345 0.483 0.800 0.400 CB 1.109 6 residues pruned to eliminate duplicates Z: 33 36.184 2.117 0.978 0.535 0.938 0.562 CB 1.575 33 residues pruned to eliminate duplicates Z: 44 47.482 2.222 1.134 0.477 0.930 0.674 CB 1.680 44 residues pruned to eliminate duplicates Z: 11 29.615 2.046 1.221 0.750 1.000 1.000 CA 1.649 11 residues pruned to eliminate duplicates Z: 24 21.294 1.859 0.746 0.601 0.913 0.696 CB 1.360 24 residues pruned to eliminate duplicates Z: 14 11.756 1.987 0.874 0.339 0.846 0.538 CB 1.233 14 residues pruned to eliminate duplicates Z: 10 10.497 1.860 0.480 0.643 1.000 0.778 CB 1.112 10 residues pruned to eliminate duplicates Z: 7 8.496 1.443 1.306 0.691 0.833 0.500 CB 1.050 Z: 39 36.477 2.116 0.891 0.474 0.947 0.553 CB 1.602 39 residues pruned to eliminate duplicates Z: 13 9.243 1.515 0.537 0.533 0.917 0.500 C 1.210 13 residues pruned to eliminate duplicates Z: 16 35.818 2.251 1.027 0.832 0.933 0.600 CB 1.631 16 residues pruned to eliminate duplicates Z: 22 23.231 1.906 0.863 0.567 0.952 0.619 CA 1.405 22 residues pruned to eliminate duplicates Z: 13 21.943 1.983 1.262 0.581 0.833 0.750 CB 1.568 13 residues pruned to eliminate duplicates Z: 12 31.408 2.223 1.433 0.711 0.909 0.909 CB 1.591 12 residues pruned to eliminate duplicates Z: 49 48.521 2.270 1.003 0.571 0.875 0.667 CB 1.644 49 residues pruned to eliminate duplicates Z: 16 28.112 2.138 0.801 0.829 0.933 0.733 CB 1.520 16 residues pruned to eliminate duplicates Z: 30 44.394 2.233 0.843 0.687 1.000 0.655 CB 1.688 30 residues pruned to eliminate duplicates Z: 15 15.595 2.083 0.936 0.380 0.857 0.571 CB 1.370 15 residues pruned to eliminate duplicates Z: 25 24.316 2.097 0.670 0.461 0.958 0.625 CB 1.539 25 residues pruned to eliminate duplicates Z: 46 57.482 2.280 1.165 0.587 0.911 0.622 CB 1.753 46 residues pruned to eliminate duplicates Z: 24 23.677 1.838 1.004 0.600 0.913 0.652 CA 1.335 24 residues pruned to eliminate duplicates Z: 43 21.854 1.904 0.489 0.470 0.905 0.548 CB 1.355 43 residues pruned to eliminate duplicates Z: 27 14.482 1.829 0.555 0.499 0.846 0.577 CB 1.181 27 residues pruned to eliminate duplicates Z: 6 12.288 2.061 0.444 0.844 1.000 0.800 CA 1.374 6 residues pruned to eliminate duplicates Z: 84 64.716 2.195 0.995 0.605 0.952 0.699 CB 1.542 84 residues pruned to eliminate duplicates Z: 36 41.720 2.152 0.992 0.550 1.000 0.771 CB 1.567 36 residues pruned to eliminate duplicates Z: 6 7.014 1.803 0.166 0.848 0.800 0.400 CA 1.383 6 residues pruned to eliminate duplicates Z: 46 32.227 2.084 0.741 0.601 0.867 0.533 CB 1.387 46 residues pruned to eliminate duplicates Z: 128 76.313 2.175 0.928 0.601 0.945 0.709 CB 1.552 132 residues pruned to eliminate duplicates Z: 13 22.925 2.169 0.483 0.867 1.000 0.583 CB 1.505 13 residues pruned to eliminate duplicates Z: 134 81.636 2.223 0.955 0.602 0.947 0.662 CB 1.560 134 residues pruned to eliminate duplicates Z: 8 4.190 1.684 0.175 0.470 0.857 0.571 N 0.963 Z: 9 10.499 1.949 0.578 0.753 0.750 0.625 CB 1.284 9 residues pruned to eliminate duplicates Z: 17 40.902 2.326 0.903 0.818 1.000 0.750 CA 1.754 17 residues pruned to eliminate duplicates Z: 20 26.530 2.160 0.749 0.546 0.947 0.632 CB 1.625 20 residues pruned to eliminate duplicates Z: 62 52.212 2.204 0.930 0.578 0.934 0.770 CB 1.560 62 residues pruned to eliminate duplicates Z: 24 22.536 1.980 0.642 0.607 0.913 0.609 CB 1.430 24 residues pruned to eliminate duplicates Z: 16 17.892 1.657 1.054 0.571 0.933 0.800 C 1.358 16 residues pruned to eliminate duplicates Z: 10 10.324 1.966 0.197 0.639 1.000 0.667 CB 1.284 10 residues pruned to eliminate duplicates Z: 23 36.659 2.245 1.051 0.609 0.909 0.636 CB 1.683 23 residues pruned to eliminate duplicates Z: 79 61.827 2.212 1.011 0.580 0.962 0.705 CB 1.515 79 residues pruned to eliminate duplicates Z: 11 11.667 1.877 0.464 0.332 1.000 0.600 C 1.615 11 residues pruned to eliminate duplicates Z: 7 9.080 1.832 0.716 0.696 1.000 0.667 CB 0.986 Z: 98 64.343 2.216 0.964 0.571 0.928 0.639 CB 1.510 98 residues pruned to eliminate duplicates Z: 6 8.748 2.002 0.362 0.832 1.000 0.400 CA 1.078 6 residues pruned to eliminate duplicates Z: 13 7.578 1.942 0.562 0.241 0.750 0.417 CB 1.298 13 residues pruned to eliminate duplicates Z: 28 32.282 2.016 0.949 0.566 0.926 0.778 CB 1.602 28 residues pruned to eliminate duplicates Z: 15 20.838 2.037 0.623 0.760 1.000 0.786 CB 1.338 15 residues pruned to eliminate duplicates Z: 15 33.682 2.197 0.801 0.895 1.000 0.643 CB 1.631 15 residues pruned to eliminate duplicates Z: 12 15.969 1.855 0.588 0.753 1.000 0.545 CB 1.304 12 residues pruned to eliminate duplicates Z: 8 2.058 1.375 0.025 0.528 0.714 0.429 CB 0.751 Z: 40 39.757 2.064 1.023 0.521 0.949 0.692 CB 1.574 40 residues pruned to eliminate duplicates Z: 45 54.859 2.272 1.037 0.644 0.932 0.682 CB 1.675 45 residues pruned to eliminate duplicates Z: 23 16.043 1.867 0.676 0.636 0.773 0.682 CB 1.246 23 residues pruned to eliminate duplicates Z: 55 37.049 2.166 0.707 0.620 0.907 0.685 CB 1.342 55 residues pruned to eliminate duplicates Z: 52 41.241 2.139 0.998 0.474 0.961 0.647 CB 1.445 52 residues pruned to eliminate duplicates Z: 23 28.174 2.251 0.815 0.440 1.000 0.727 CB 1.564 23 residues pruned to eliminate duplicates Z: 58 45.798 2.120 1.015 0.523 0.947 0.684 CB 1.465 58 residues pruned to eliminate duplicates Z: 10 16.213 1.922 0.581 0.864 1.000 0.667 CB 1.304 10 residues pruned to eliminate duplicates Z: 99 65.529 2.163 1.004 0.584 0.949 0.673 CB 1.484 99 residues pruned to eliminate duplicates Z: 8 15.213 1.895 1.378 0.543 0.857 0.714 CB 1.427 8 residues pruned to eliminate duplicates Z: 48 29.319 2.080 0.675 0.546 0.872 0.617 CB 1.345 48 residues pruned to eliminate duplicates Z: 12 19.647 1.924 0.613 0.850 1.000 0.727 CB 1.414 12 residues pruned to eliminate duplicates Z: 8 14.002 1.915 0.554 0.872 1.000 0.714 CA 1.296 8 residues pruned to eliminate duplicates Z: 10 20.815 2.069 0.694 0.861 1.000 0.778 CB 1.454 10 residues pruned to eliminate duplicates Z: 29 20.872 1.930 0.613 0.533 0.929 0.571 CB 1.322 29 residues pruned to eliminate duplicates Z: 12 19.728 1.899 1.156 0.716 0.909 0.818 CB 1.314 12 residues pruned to eliminate duplicates Z: 100 71.762 2.249 1.074 0.546 0.929 0.626 CB 1.591 100 residues pruned to eliminate duplicates Z: 7 4.448 1.491 0.744 0.388 1.000 0.500 CA 0.786 7 residues pruned to eliminate duplicates Z: 11 24.092 2.256 1.047 0.601 0.900 0.900 CA 1.664 11 residues pruned to eliminate duplicates Z: 12 17.969 1.927 1.154 0.533 0.909 0.636 CB 1.390 12 residues pruned to eliminate duplicates Z: 13 31.721 2.168 0.887 0.930 1.000 1.000 CA 1.566 13 residues pruned to eliminate duplicates Z: 38 24.144 1.997 0.606 0.483 0.973 0.568 CB 1.293 38 residues pruned to eliminate duplicates Z: 58 43.425 2.095 1.058 0.530 0.930 0.754 CB 1.393 58 residues pruned to eliminate duplicates Z: 12 8.119 1.615 0.553 0.566 0.818 0.545 CA 1.119 12 residues pruned to eliminate duplicates Z: 19 25.259 2.100 0.489 0.775 0.944 0.722 CA 1.582 19 residues pruned to eliminate duplicates Z: 18 31.389 2.105 0.596 0.810 1.000 0.765 CA 1.729 18 residues pruned to eliminate duplicates Z: 132 68.712 2.163 0.876 0.573 0.924 0.634 CB 1.493 132 residues pruned to eliminate duplicates Z: 17 22.893 2.030 1.011 0.536 0.938 0.750 CB 1.444 17 residues pruned to eliminate duplicates Z: 92 52.299 2.107 0.857 0.559 0.901 0.670 CB 1.467 92 residues pruned to eliminate duplicates Z: 13 5.602 1.548 0.455 0.318 0.750 0.333 CB 1.170 13 residues pruned to eliminate duplicates Z: 43 32.657 2.144 0.689 0.590 0.905 0.690 CB 1.412 43 residues pruned to eliminate duplicates Z: 41 25.543 2.032 0.711 0.478 0.900 0.575 CB 1.319 41 residues pruned to eliminate duplicates Z: 10 13.550 1.702 0.840 0.728 1.000 0.778 CB 1.175 10 residues pruned to eliminate duplicates Z: 7 8.068 1.780 0.985 0.552 1.000 0.667 CB 0.886 7 residues pruned to eliminate duplicates Z: 11 9.652 1.901 0.696 0.450 0.800 0.600 CB 1.246 11 residues pruned to eliminate duplicates Z: 15 26.809 2.139 0.966 0.602 0.929 0.714 CA 1.666 15 residues pruned to eliminate duplicates Z: 11 22.221 1.839 1.285 0.592 1.000 0.900 CA 1.531 11 residues pruned to eliminate duplicates Z: 20 12.028 1.863 0.375 0.511 0.789 0.526 CB 1.349 20 residues pruned to eliminate duplicates Z: 6 4.154 1.593 0.231 0.264 1.000 0.600 O 1.239 Z: 26 23.182 2.032 0.953 0.422 0.880 0.640 CB 1.440 26 residues pruned to eliminate duplicates Z: 19 22.456 2.117 0.808 0.575 0.944 0.778 CB 1.362 19 residues pruned to eliminate duplicates Z: 13 6.215 1.542 0.352 0.594 0.833 0.417 CB 0.944 13 residues pruned to eliminate duplicates Z: 71 45.300 2.099 0.988 0.523 0.929 0.729 CB 1.367 71 residues pruned to eliminate duplicates Z: 10 11.206 1.818 0.313 0.849 1.000 0.889 CB 1.160 10 residues pruned to eliminate duplicates Z: 16 14.814 2.057 0.822 0.397 0.933 0.667 CB 1.219 16 residues pruned to eliminate duplicates Z: 16 31.833 2.142 0.823 0.874 1.000 0.867 CA 1.532 16 residues pruned to eliminate duplicates Z: 6 3.203 1.596 0.278 0.527 0.800 0.600 CB 0.855 6 residues pruned to eliminate duplicates Z: 81 62.922 2.201 1.006 0.562 0.938 0.663 CB 1.601 81 residues pruned to eliminate duplicates Z: 6 11.758 1.657 0.765 0.848 1.000 1.000 O 1.334 6 residues pruned to eliminate duplicates Z: 17 13.749 2.003 0.408 0.466 0.938 0.312 CB 1.346 17 residues pruned to eliminate duplicates Z: 11 19.372 1.953 0.576 0.920 1.000 1.000 CA 1.402 11 residues pruned to eliminate duplicates Z: 8 2.901 1.210 0.113 0.522 1.000 0.571 C 0.796 Z: 33 35.455 2.068 0.987 0.532 1.000 0.812 CB 1.478 33 residues pruned to eliminate duplicates Z: 26 21.209 2.065 0.566 0.532 0.920 0.600 CB 1.382 26 residues pruned to eliminate duplicates Z: 24 14.102 2.147 0.598 0.437 0.783 0.565 CB 1.168 24 residues pruned to eliminate duplicates Z: 57 40.441 2.142 0.824 0.599 0.893 0.679 CB 1.409 57 residues pruned to eliminate duplicates Z: 8 11.241 1.787 1.397 0.350 0.857 0.571 C 1.361 8 residues pruned to eliminate duplicates Z: 35 36.761 2.100 0.868 0.536 1.000 0.676 CB 1.551 35 residues pruned to eliminate duplicates Z: 41 46.607 2.201 1.084 0.542 0.925 0.675 CA 1.667 41 residues pruned to eliminate duplicates Z: 85 64.508 2.222 0.920 0.607 0.940 0.619 CB 1.584 85 residues pruned to eliminate duplicates Z: 64 47.250 2.146 0.958 0.504 0.921 0.714 CB 1.533 64 residues pruned to eliminate duplicates Z: 22 40.042 2.136 1.145 0.721 1.000 0.524 CB 1.562 22 residues pruned to eliminate duplicates Z: 49 46.249 2.154 0.959 0.517 0.958 0.625 CA 1.623 49 residues pruned to eliminate duplicates Z: 15 31.503 2.303 0.765 0.839 1.000 0.786 CB 1.547 15 residues pruned to eliminate duplicates Z: 6 5.204 1.728 0.300 0.516 0.800 0.600 CB 1.274 6 residues pruned to eliminate duplicates Z: 22 21.236 2.198 0.605 0.498 0.952 0.524 CB 1.382 22 residues pruned to eliminate duplicates Z: 14 19.780 1.986 0.667 0.732 1.000 0.692 CB 1.345 14 residues pruned to eliminate duplicates Z: 8 2.975 1.788 0.075 0.507 0.857 0.571 CB 0.678 Z: 19 18.223 1.978 0.767 0.525 0.944 0.444 CB 1.270 19 residues pruned to eliminate duplicates Z: 13 12.753 2.065 0.768 0.359 0.833 0.583 CB 1.409 13 residues pruned to eliminate duplicates Z: 50 53.327 2.273 0.974 0.582 0.939 0.673 CB 1.671 50 residues pruned to eliminate duplicates Z: 13 21.503 2.125 1.096 0.458 0.917 0.750 CB 1.587 13 residues pruned to eliminate duplicates Z: 23 30.406 2.090 0.859 0.675 0.955 0.591 CB 1.488 23 residues pruned to eliminate duplicates 7 1.466 1.670 -0.395 0.194 0.833 0.167 CB 1.023 ? 6 1.840 1.472 -0.057 0.572 0.800 0.200 CB 0.691 ? Z: 38 41.779 2.250 0.949 0.605 0.919 0.703 CB 1.543 38 residues pruned to eliminate duplicates Z: 89 63.077 2.193 0.963 0.591 0.909 0.659 CB 1.575 89 residues pruned to eliminate duplicates Z: 15 29.915 2.177 1.006 0.764 0.929 0.857 CA 1.560 15 residues pruned to eliminate duplicates Z: 23 24.569 1.879 0.903 0.649 0.955 0.636 CA 1.336 23 residues pruned to eliminate duplicates Z: 12 21.476 1.852 1.107 0.793 0.909 0.818 CA 1.412 12 residues pruned to eliminate duplicates Z: 19 21.495 2.158 0.903 0.470 0.833 0.611 CB 1.526 19 residues pruned to eliminate duplicates Z: 9 3.843 1.406 0.957 0.335 0.750 0.500 CB 0.789 9 residues pruned to eliminate duplicates Z: 18 31.689 2.188 0.779 0.769 1.000 0.824 CB 1.556 18 residues pruned to eliminate duplicates Z: 22 38.683 2.191 1.142 0.600 1.000 0.667 CB 1.635 22 residues pruned to eliminate duplicates Z: 31 18.682 1.983 0.547 0.481 0.900 0.600 CB 1.259 31 residues pruned to eliminate duplicates Z: 11 14.750 1.840 0.414 0.905 1.000 0.900 CA 1.276 11 residues pruned to eliminate duplicates Z: 9 4.101 1.755 0.291 0.350 0.625 0.500 N 1.204 9 residues pruned to eliminate duplicates Z: 19 40.075 2.121 1.172 0.808 0.944 0.611 CB 1.660 19 residues pruned to eliminate duplicates Z: 30 33.395 2.200 0.976 0.464 0.897 0.655 CB 1.651 30 residues pruned to eliminate duplicates Z: 47 57.173 2.196 1.165 0.626 0.935 0.739 CB 1.684 47 residues pruned to eliminate duplicates Z: 27 26.667 2.074 0.634 0.541 1.000 0.692 CB 1.483 27 residues pruned to eliminate duplicates Z: 34 21.530 1.924 0.665 0.456 0.909 0.636 CB 1.347 34 residues pruned to eliminate duplicates Z: 81 64.439 2.178 1.115 0.569 0.925 0.700 CB 1.582 81 residues pruned to eliminate duplicates 378 residues left after pruning, divided into chains as follows: A: 24 B: 191 C: 163 CC for partial structure against native data = 42.88 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.457, Connect. = 0.695 for dens.mod. cycle 1 = 0.300, Contrast = 0.538, Connect. = 0.731 for dens.mod. cycle 2 = 0.300, Contrast = 0.650, Connect. = 0.763 for dens.mod. cycle 3 = 0.300, Contrast = 0.665, Connect. = 0.767 for dens.mod. cycle 4 = 0.300, Contrast = 0.678, Connect. = 0.770 for dens.mod. cycle 5 = 0.300, Contrast = 0.682, Connect. = 0.771 for dens.mod. cycle 6 = 0.300, Contrast = 0.687, Connect. = 0.773 for dens.mod. cycle 7 = 0.300, Contrast = 0.689, Connect. = 0.773 for dens.mod. cycle 8 = 0.300, Contrast = 0.690, Connect. = 0.774 for dens.mod. cycle 9 = 0.300, Contrast = 0.691, Connect. = 0.774 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2778 peaks > 0.5 sigma used to seed fragment search Space for about 535 unique residues taking solvent into account 612 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 49.128 2.390 1.187 0.787 0.938 0.688 CB 1.947 B: 17 41.736 2.391 0.907 0.840 0.938 0.812 CA 1.821 17 residues pruned to eliminate duplicates C: 15 30.146 2.248 0.718 0.837 1.000 0.786 CB 1.559 D: 15 26.632 2.229 0.411 0.846 1.000 0.857 CB 1.682 15 residues pruned to eliminate duplicates E: 17 33.019 2.362 0.767 0.776 0.875 0.562 CA 1.772 15 residues pruned to eliminate duplicates F: 17 44.717 2.434 0.940 0.828 1.000 0.625 CA 1.782 17 residues pruned to eliminate duplicates G: 16 36.311 2.183 0.949 0.891 1.000 0.800 CB 1.584 H: 16 34.879 2.175 0.903 0.889 1.000 0.800 CB 1.567 17 residues pruned to eliminate duplicates I: 33 21.861 2.005 0.535 0.522 0.875 0.531 CB 1.403 J: 17 43.146 2.426 0.903 0.826 0.938 0.625 CA 1.879 17 residues pruned to eliminate duplicates K: 16 37.064 2.193 0.974 0.888 1.000 0.733 CB 1.593 15 residues pruned to eliminate duplicates L: 20 38.260 2.152 1.025 0.788 0.947 0.737 CA 1.651 20 residues pruned to eliminate duplicates M: 16 23.529 2.222 0.205 0.856 1.000 0.800 CA 1.673 N: 17 46.022 2.390 1.211 0.791 0.938 0.750 CB 1.799 17 residues pruned to eliminate duplicates O: 20 20.473 2.107 0.541 0.473 0.947 0.632 CB 1.570 18 residues pruned to eliminate duplicates P: 16 33.937 2.160 1.046 0.899 1.000 0.733 CB 1.417 16 residues pruned to eliminate duplicates Q: 24 25.144 2.110 0.432 0.566 0.957 0.565 CB 1.702 R: 15 33.433 2.292 0.641 0.897 1.000 0.929 CB 1.700 15 residues pruned to eliminate duplicates S: 16 35.953 2.182 0.844 0.905 1.000 0.933 CB 1.642 17 residues pruned to eliminate duplicates T: 14 22.117 2.285 0.790 0.508 1.000 0.692 CB 1.488 U: 128 87.039 2.284 0.956 0.616 0.937 0.701 CB 1.652 47 residues pruned to eliminate duplicates V: 38 25.189 2.044 0.561 0.508 0.919 0.541 CB 1.401 33 residues pruned to eliminate duplicates W: 16 31.965 2.199 0.609 0.889 1.000 0.933 CB 1.679 16 residues pruned to eliminate duplicates X: 28 23.162 2.080 0.554 0.521 0.815 0.556 CB 1.657 25 residues pruned to eliminate duplicates Y: 16 32.715 2.250 0.714 0.858 1.000 0.667 CA 1.613 16 residues pruned to eliminate duplicates Z: 82 64.483 2.264 0.863 0.569 0.975 0.679 CB 1.629 17 residues pruned to eliminate duplicates Z: 16 25.371 2.231 0.362 0.864 1.000 0.733 CA 1.580 16 residues pruned to eliminate duplicates Z: 82 67.901 2.265 0.951 0.585 0.938 0.728 CB 1.678 82 residues pruned to eliminate duplicates Z: 11 25.477 2.315 1.242 0.523 0.900 0.700 CB 1.686 11 residues pruned to eliminate duplicates Z: 10 16.652 2.129 0.665 0.851 0.889 0.889 CB 1.304 10 residues pruned to eliminate duplicates Z: 16 31.905 2.281 0.714 0.851 0.933 0.733 CA 1.670 16 residues pruned to eliminate duplicates Z: 18 38.428 2.325 0.882 0.786 0.941 0.647 CA 1.760 18 residues pruned to eliminate duplicates Z: 13 23.262 2.306 0.806 0.533 0.917 0.750 CA 1.703 13 residues pruned to eliminate duplicates Z: 82 68.789 2.263 0.978 0.592 0.951 0.728 CB 1.645 82 residues pruned to eliminate duplicates Z: 96 69.473 2.280 0.835 0.588 0.968 0.663 CB 1.617 96 residues pruned to eliminate duplicates Z: 19 33.641 2.161 0.873 0.773 0.944 0.556 CA 1.630 19 residues pruned to eliminate duplicates Z: 15 35.263 2.304 0.758 0.889 1.000 0.857 CB 1.675 15 residues pruned to eliminate duplicates Z: 17 28.045 2.264 0.917 0.509 0.938 0.625 CB 1.708 11 residues pruned to eliminate duplicates Z: 83 65.246 2.294 0.838 0.588 0.927 0.732 CB 1.694 83 residues pruned to eliminate duplicates Z: 133 82.030 2.233 0.896 0.590 0.955 0.697 CB 1.620 97 residues pruned to eliminate duplicates Z: 49 49.793 2.215 0.905 0.635 0.917 0.750 CB 1.636 49 residues pruned to eliminate duplicates Z: 18 32.320 2.221 0.866 0.794 0.882 0.765 CA 1.657 18 residues pruned to eliminate duplicates Z: 24 28.853 2.096 0.677 0.555 0.957 0.609 CB 1.696 24 residues pruned to eliminate duplicates Z: 129 81.124 2.274 0.930 0.591 0.930 0.617 CB 1.611 130 residues pruned to eliminate duplicates Z: 37 37.484 2.184 0.975 0.486 0.944 0.667 CB 1.556 37 residues pruned to eliminate duplicates Z: 25 22.453 2.046 0.552 0.513 0.875 0.625 CB 1.628 25 residues pruned to eliminate duplicates Z: 16 39.064 2.397 0.757 0.833 1.000 0.667 CA 1.796 16 residues pruned to eliminate duplicates Z: 16 37.726 2.247 1.104 0.808 0.933 0.533 CB 1.688 16 residues pruned to eliminate duplicates Z: 17 32.460 2.136 0.719 0.855 1.000 0.625 CA 1.630 17 residues pruned to eliminate duplicates Z: 6 18.094 2.186 0.550 0.857 1.000 0.800 CB 1.760 6 residues pruned to eliminate duplicates Z: 32 38.471 2.172 0.842 0.534 0.968 0.677 CB 1.726 33 residues pruned to eliminate duplicates Z: 101 64.625 2.203 0.901 0.580 0.920 0.660 CB 1.553 101 residues pruned to eliminate duplicates Z: 16 36.408 2.424 1.030 0.803 0.800 0.600 CA 1.832 16 residues pruned to eliminate duplicates Z: 46 39.658 2.222 0.727 0.631 0.911 0.578 CB 1.495 46 residues pruned to eliminate duplicates Z: 22 18.522 1.954 1.124 0.467 0.762 0.619 CB 1.322 22 residues pruned to eliminate duplicates Z: 12 15.118 2.178 0.560 0.487 1.000 0.818 CB 1.359 12 residues pruned to eliminate duplicates Z: 49 49.337 2.201 1.153 0.549 0.958 0.750 CB 1.495 49 residues pruned to eliminate duplicates Z: 18 20.676 2.163 0.507 0.522 0.882 0.647 C 1.706 18 residues pruned to eliminate duplicates Z: 26 20.418 1.910 0.765 0.489 0.880 0.600 CB 1.392 Z: 46 58.412 2.334 0.987 0.654 0.956 0.622 CB 1.702 45 residues pruned to eliminate duplicates Z: 17 44.290 2.444 0.795 0.818 1.000 0.625 CA 1.914 17 residues pruned to eliminate duplicates Z: 33 28.987 2.097 0.704 0.477 0.906 0.531 CB 1.618 33 residues pruned to eliminate duplicates Z: 19 28.860 2.177 0.616 0.778 0.944 0.667 CA 1.602 19 residues pruned to eliminate duplicates Z: 16 46.113 2.391 1.092 0.860 0.933 0.667 CB 1.875 16 residues pruned to eliminate duplicates Z: 18 39.767 2.322 0.969 0.803 0.941 0.471 CA 1.721 18 residues pruned to eliminate duplicates Z: 19 41.606 2.236 1.011 0.759 0.944 0.667 CB 1.834 19 residues pruned to eliminate duplicates Z: 15 36.561 2.260 1.001 0.904 1.000 0.714 CB 1.539 15 residues pruned to eliminate duplicates Z: 11 15.655 2.020 0.481 0.860 0.900 0.800 CB 1.352 11 residues pruned to eliminate duplicates Z: 10 18.266 2.247 0.792 0.604 1.000 0.556 CB 1.370 10 residues pruned to eliminate duplicates Z: 163 84.893 2.199 0.914 0.587 0.920 0.704 CB 1.584 161 residues pruned to eliminate duplicates Z: 89 58.901 2.196 0.835 0.573 0.920 0.705 CB 1.578 89 residues pruned to eliminate duplicates Z: 41 36.146 2.185 0.788 0.534 0.975 0.750 CB 1.452 41 residues pruned to eliminate duplicates Z: 61 46.194 2.212 0.807 0.534 0.900 0.650 CB 1.602 33 residues pruned to eliminate duplicates Z: 61 40.777 2.143 0.715 0.580 0.917 0.600 CB 1.447 61 residues pruned to eliminate duplicates Z: 18 28.036 2.206 0.681 0.793 0.882 0.529 CA 1.608 18 residues pruned to eliminate duplicates Z: 11 15.980 1.979 0.458 0.892 1.000 0.900 CB 1.258 11 residues pruned to eliminate duplicates Z: 26 25.774 2.030 0.617 0.589 0.920 0.640 CA 1.568 26 residues pruned to eliminate duplicates Z: 34 29.851 2.099 0.673 0.485 0.939 0.545 CB 1.600 34 residues pruned to eliminate duplicates Z: 11 16.818 2.166 0.699 0.542 1.000 0.700 CB 1.386 11 residues pruned to eliminate duplicates Z: 95 59.059 2.253 0.854 0.536 0.904 0.628 CB 1.556 96 residues pruned to eliminate duplicates Z: 32 24.101 2.088 0.650 0.394 0.839 0.419 CB 1.676 32 residues pruned to eliminate duplicates Z: 33 41.299 2.225 0.800 0.678 0.969 0.719 CB 1.598 33 residues pruned to eliminate duplicates Z: 33 23.175 2.159 0.655 0.453 0.875 0.562 CB 1.374 33 residues pruned to eliminate duplicates Z: 83 63.584 2.256 0.841 0.603 0.939 0.732 CB 1.632 83 residues pruned to eliminate duplicates Z: 16 34.923 2.337 0.823 0.816 0.933 0.733 CA 1.723 16 residues pruned to eliminate duplicates Z: 31 46.419 2.295 1.111 0.588 0.933 0.733 CB 1.723 31 residues pruned to eliminate duplicates Z: 10 11.453 2.098 0.222 0.760 0.778 0.667 CB 1.519 10 residues pruned to eliminate duplicates Z: 12 24.389 2.038 1.325 0.689 0.818 0.727 CA 1.596 12 residues pruned to eliminate duplicates Z: 12 19.911 1.935 0.694 0.869 0.909 0.636 CA 1.472 12 residues pruned to eliminate duplicates Z: 15 36.913 2.308 0.854 0.878 1.000 0.857 CB 1.673 15 residues pruned to eliminate duplicates Z: 50 42.921 2.257 0.734 0.605 0.898 0.612 CB 1.578 50 residues pruned to eliminate duplicates Z: 38 33.379 2.184 0.827 0.522 0.892 0.703 CB 1.508 38 residues pruned to eliminate duplicates Z: 11 21.617 2.105 0.692 0.895 1.000 0.800 CA 1.376 18 residues pruned to eliminate duplicates Z: 23 26.615 1.957 0.921 0.615 0.955 0.773 CA 1.419 24 residues pruned to eliminate duplicates Z: 16 34.055 2.226 0.695 0.881 1.000 0.800 CA 1.687 16 residues pruned to eliminate duplicates Z: 7 19.613 2.240 1.024 0.594 0.833 0.500 C 1.937 7 residues pruned to eliminate duplicates Z: 11 15.125 2.108 0.477 0.866 0.900 0.700 CB 1.250 11 residues pruned to eliminate duplicates Z: 39 38.039 2.283 0.965 0.532 0.868 0.684 CB 1.534 39 residues pruned to eliminate duplicates Z: 20 26.689 2.182 0.639 0.742 0.842 0.526 CB 1.637 20 residues pruned to eliminate duplicates Z: 33 29.009 2.099 0.537 0.510 0.969 0.688 CB 1.624 33 residues pruned to eliminate duplicates Z: 10 20.794 2.193 0.387 0.905 1.000 0.778 CA 1.622 10 residues pruned to eliminate duplicates Z: 17 34.220 2.368 0.733 0.813 0.938 0.750 CA 1.694 17 residues pruned to eliminate duplicates Z: 84 62.285 2.242 0.886 0.588 0.952 0.675 CB 1.562 84 residues pruned to eliminate duplicates Z: 10 18.285 2.128 0.400 0.902 1.000 0.889 CB 1.459 10 residues pruned to eliminate duplicates Z: 82 71.110 2.301 0.959 0.586 0.951 0.753 CB 1.699 82 residues pruned to eliminate duplicates Z: 13 12.897 1.897 0.240 0.684 0.917 0.750 CB 1.458 13 residues pruned to eliminate duplicates Z: 18 23.692 2.151 0.419 0.761 1.000 0.647 CA 1.494 18 residues pruned to eliminate duplicates Z: 44 35.496 2.164 0.693 0.614 0.884 0.581 CB 1.501 44 residues pruned to eliminate duplicates Z: 24 18.194 2.069 0.779 0.330 0.826 0.565 CB 1.504 24 residues pruned to eliminate duplicates Z: 60 50.181 2.286 0.985 0.494 0.915 0.644 CB 1.583 60 residues pruned to eliminate duplicates Z: 10 16.883 2.196 0.383 0.837 0.889 0.778 CA 1.560 10 residues pruned to eliminate duplicates Z: 34 20.777 1.964 0.560 0.413 0.848 0.576 CB 1.524 34 residues pruned to eliminate duplicates Z: 30 22.456 2.105 0.590 0.512 0.966 0.517 CB 1.276 30 residues pruned to eliminate duplicates Z: 11 13.061 2.070 0.315 0.863 0.800 0.700 CA 1.392 11 residues pruned to eliminate duplicates Z: 47 46.592 2.212 0.983 0.517 0.935 0.717 CB 1.647 47 residues pruned to eliminate duplicates Z: 82 74.451 2.304 1.045 0.595 0.963 0.704 CB 1.665 82 residues pruned to eliminate duplicates Z: 14 21.917 2.089 1.042 0.390 1.000 0.538 CA 1.602 14 residues pruned to eliminate duplicates Z: 22 22.992 1.877 0.914 0.583 0.952 0.667 CA 1.354 22 residues pruned to eliminate duplicates Z: 94 69.807 2.288 0.935 0.595 0.935 0.613 CB 1.595 94 residues pruned to eliminate duplicates Z: 48 51.511 2.253 0.916 0.627 0.936 0.660 CB 1.650 48 residues pruned to eliminate duplicates Z: 47 56.037 2.281 0.969 0.621 0.957 0.674 CB 1.716 46 residues pruned to eliminate duplicates Z: 85 56.763 2.229 0.719 0.598 0.917 0.726 CB 1.606 85 residues pruned to eliminate duplicates Z: 12 14.638 1.909 0.290 0.875 1.000 0.727 CA 1.303 12 residues pruned to eliminate duplicates Z: 44 42.225 2.277 1.056 0.462 0.884 0.721 CB 1.619 44 residues pruned to eliminate duplicates Z: 10 17.114 2.116 0.273 0.881 1.000 1.000 CA 1.533 10 residues pruned to eliminate duplicates Z: 6 9.224 2.101 0.174 0.816 0.800 0.800 CB 1.589 6 residues pruned to eliminate duplicates Z: 11 12.904 1.967 0.213 0.864 0.900 0.900 CB 1.393 11 residues pruned to eliminate duplicates Z: 13 14.082 1.862 0.347 0.812 0.917 0.750 CB 1.347 13 residues pruned to eliminate duplicates Z: 36 23.869 2.137 0.524 0.514 0.914 0.543 CB 1.336 36 residues pruned to eliminate duplicates Z: 90 58.608 2.216 0.853 0.585 0.933 0.652 CB 1.496 88 residues pruned to eliminate duplicates Z: 16 28.931 2.194 0.572 0.880 1.000 0.933 CB 1.570 16 residues pruned to eliminate duplicates Z: 15 17.363 2.275 0.225 0.823 0.786 0.643 CB 1.601 15 residues pruned to eliminate duplicates Z: 17 25.590 1.929 1.162 0.594 0.938 0.625 CB 1.496 17 residues pruned to eliminate duplicates Z: 32 30.195 2.212 0.718 0.508 0.935 0.613 CB 1.513 32 residues pruned to eliminate duplicates Z: 14 19.391 2.093 0.969 0.452 0.923 0.615 CB 1.486 14 residues pruned to eliminate duplicates Z: 13 20.717 2.174 1.123 0.430 0.833 0.583 CB 1.671 13 residues pruned to eliminate duplicates Z: 25 28.101 2.054 0.583 0.576 1.000 0.708 CB 1.639 25 residues pruned to eliminate duplicates Z: 42 42.228 2.234 0.953 0.488 0.927 0.610 CB 1.651 42 residues pruned to eliminate duplicates Z: 50 58.264 2.255 1.027 0.639 0.959 0.653 CB 1.667 50 residues pruned to eliminate duplicates Z: 38 35.623 2.140 0.804 0.493 0.919 0.595 CB 1.663 38 residues pruned to eliminate duplicates Z: 7 10.511 1.974 0.258 0.790 0.833 0.833 C 1.607 7 residues pruned to eliminate duplicates Z: 33 32.266 2.135 0.754 0.532 0.906 0.531 CB 1.628 33 residues pruned to eliminate duplicates Z: 48 51.280 2.294 1.000 0.600 0.872 0.638 CB 1.700 48 residues pruned to eliminate duplicates Z: 13 20.451 2.137 1.042 0.439 0.917 0.667 CB 1.571 13 residues pruned to eliminate duplicates Z: 12 15.792 1.963 0.614 0.863 0.818 0.727 CA 1.348 12 residues pruned to eliminate duplicates Z: 46 49.313 2.262 0.895 0.639 0.889 0.711 CB 1.693 46 residues pruned to eliminate duplicates Z: 33 54.289 2.341 0.905 0.688 1.000 0.656 CB 1.811 33 residues pruned to eliminate duplicates Z: 18 29.804 2.182 0.590 0.773 1.000 0.824 CA 1.637 18 residues pruned to eliminate duplicates Z: 45 54.551 2.317 0.893 0.672 0.932 0.682 CB 1.718 45 residues pruned to eliminate duplicates Z: 10 15.018 2.106 0.502 0.851 0.889 0.889 CB 1.317 10 residues pruned to eliminate duplicates Z: 39 26.163 2.111 0.438 0.478 0.974 0.632 CB 1.468 39 residues pruned to eliminate duplicates Z: 61 52.925 2.230 0.879 0.604 0.917 0.700 CB 1.612 62 residues pruned to eliminate duplicates Z: 57 48.708 2.254 0.859 0.545 0.929 0.696 CB 1.601 57 residues pruned to eliminate duplicates Z: 16 30.701 2.298 0.851 0.749 0.867 0.667 CB 1.722 16 residues pruned to eliminate duplicates Z: 85 62.672 2.256 0.881 0.598 0.940 0.702 CB 1.560 85 residues pruned to eliminate duplicates Z: 11 25.329 2.029 1.403 0.708 0.900 0.800 CA 1.511 11 residues pruned to eliminate duplicates Z: 7 12.243 1.904 1.002 0.550 0.833 0.833 CB 1.498 7 residues pruned to eliminate duplicates Z: 11 14.991 2.082 0.588 0.873 0.900 0.600 CB 1.160 11 residues pruned to eliminate duplicates Z: 15 27.258 2.201 0.629 0.873 1.000 0.714 CB 1.480 15 residues pruned to eliminate duplicates Z: 11 12.939 1.941 0.425 0.880 0.900 0.700 CB 1.191 11 residues pruned to eliminate duplicates Z: 7 4.732 1.547 0.125 0.812 0.833 0.833 CA 1.015 7 residues pruned to eliminate duplicates Z: 11 14.890 2.073 0.592 0.882 0.900 0.700 CB 1.147 11 residues pruned to eliminate duplicates Z: 15 38.601 2.271 1.065 0.886 1.000 0.786 CB 1.587 15 residues pruned to eliminate duplicates Z: 150 82.094 2.210 0.936 0.607 0.926 0.685 CB 1.532 132 residues pruned to eliminate duplicates Z: 47 52.246 2.322 0.904 0.608 0.913 0.717 CB 1.723 47 residues pruned to eliminate duplicates Z: 25 22.048 2.204 0.474 0.485 0.875 0.583 CB 1.607 25 residues pruned to eliminate duplicates Z: 15 8.826 1.824 0.283 0.518 0.857 0.500 CB 1.155 15 residues pruned to eliminate duplicates Z: 10 13.001 2.074 0.173 0.892 1.000 0.889 CB 1.280 10 residues pruned to eliminate duplicates Z: 31 23.131 2.131 0.462 0.504 0.933 0.567 CB 1.446 31 residues pruned to eliminate duplicates Z: 13 28.812 2.257 0.782 0.864 1.000 0.833 CB 1.516 13 residues pruned to eliminate duplicates Z: 36 32.950 2.115 1.030 0.523 0.886 0.571 CB 1.431 36 residues pruned to eliminate duplicates Z: 83 56.953 2.183 0.951 0.566 0.902 0.659 CB 1.534 83 residues pruned to eliminate duplicates Z: 25 23.187 2.054 0.463 0.525 0.917 0.583 CB 1.676 9 residues pruned to eliminate duplicates Z: 37 38.198 2.195 0.860 0.530 0.972 0.750 CB 1.558 37 residues pruned to eliminate duplicates Z: 47 33.994 2.196 0.720 0.587 0.870 0.630 CB 1.404 47 residues pruned to eliminate duplicates Z: 13 17.612 2.288 0.598 0.523 0.917 0.667 CB 1.483 13 residues pruned to eliminate duplicates Z: 10 30.073 2.272 1.174 0.615 1.000 0.889 CB 1.820 10 residues pruned to eliminate duplicates Z: 7 12.944 2.059 0.407 0.688 1.000 0.500 CA 1.536 7 residues pruned to eliminate duplicates Z: 82 67.733 2.278 1.012 0.570 0.938 0.654 CB 1.635 82 residues pruned to eliminate duplicates Z: 31 33.091 2.126 1.146 0.546 0.900 0.533 CB 1.407 31 residues pruned to eliminate duplicates Z: 11 17.077 2.038 0.658 0.834 0.900 0.700 CA 1.332 11 residues pruned to eliminate duplicates Z: 21 17.166 1.892 0.614 0.572 0.850 0.650 CB 1.379 21 residues pruned to eliminate duplicates Z: 18 27.711 2.232 0.518 0.795 0.882 0.706 CB 1.735 18 residues pruned to eliminate duplicates Z: 6 4.790 1.761 -0.114 0.759 0.800 0.800 CA 1.362 6 residues pruned to eliminate duplicates Z: 38 38.421 2.199 0.841 0.541 0.919 0.649 CB 1.630 38 residues pruned to eliminate duplicates Z: 30 21.988 2.110 0.505 0.506 0.862 0.517 CB 1.483 30 residues pruned to eliminate duplicates Z: 84 63.300 2.276 0.804 0.596 0.952 0.663 CB 1.622 84 residues pruned to eliminate duplicates Z: 12 12.296 1.749 0.365 0.820 0.909 0.818 CB 1.295 12 residues pruned to eliminate duplicates Z: 13 10.225 1.759 0.695 0.424 0.750 0.500 CB 1.429 13 residues pruned to eliminate duplicates Z: 30 33.495 2.203 0.685 0.547 0.931 0.655 CB 1.719 30 residues pruned to eliminate duplicates Z: 45 59.988 2.320 1.133 0.639 0.932 0.773 CB 1.723 45 residues pruned to eliminate duplicates Z: 11 11.445 2.140 0.405 0.541 0.900 0.600 CB 1.284 11 residues pruned to eliminate duplicates Z: 11 14.591 1.981 0.532 0.907 0.900 0.900 CB 1.200 11 residues pruned to eliminate duplicates Z: 11 15.867 2.112 0.713 0.800 0.800 0.500 CB 1.333 11 residues pruned to eliminate duplicates Z: 32 51.275 2.287 0.978 0.677 1.000 0.806 CB 1.729 32 residues pruned to eliminate duplicates Z: 8 9.726 2.073 0.653 0.437 0.714 0.714 CB 1.602 8 residues pruned to eliminate duplicates Z: 27 15.381 1.971 0.468 0.476 0.885 0.385 CB 1.208 27 residues pruned to eliminate duplicates Z: 18 37.808 2.251 0.854 0.755 0.941 0.588 CA 1.861 18 residues pruned to eliminate duplicates Z: 53 49.861 2.284 0.964 0.508 0.923 0.692 CB 1.656 53 residues pruned to eliminate duplicates Z: 22 30.250 2.005 0.905 0.677 0.952 0.810 CB 1.542 25 residues pruned to eliminate duplicates Z: 6 13.542 2.166 0.565 0.839 0.800 0.800 CA 1.668 6 residues pruned to eliminate duplicates Z: 80 71.805 2.278 1.061 0.593 0.924 0.684 CB 1.704 81 residues pruned to eliminate duplicates Z: 16 32.074 2.320 0.632 0.841 0.933 0.667 CB 1.748 16 residues pruned to eliminate duplicates Z: 12 21.528 1.943 1.087 0.736 0.909 0.818 CB 1.425 Z: 23 27.583 1.989 0.832 0.641 1.000 0.773 CA 1.415 11 residues pruned to eliminate duplicates Z: 11 17.312 1.854 0.905 0.626 1.000 0.900 CB 1.376 11 residues pruned to eliminate duplicates Z: 88 57.788 2.203 0.887 0.560 0.908 0.655 CB 1.548 88 residues pruned to eliminate duplicates Z: 24 26.708 1.928 0.934 0.607 0.913 0.652 CB 1.478 24 residues pruned to eliminate duplicates Z: 49 44.598 2.202 0.834 0.560 0.979 0.708 CB 1.536 49 residues pruned to eliminate duplicates Z: 14 36.227 2.327 1.009 0.882 1.000 0.615 CB 1.555 14 residues pruned to eliminate duplicates Z: 28 18.397 1.852 0.695 0.502 0.926 0.630 CB 1.215 28 residues pruned to eliminate duplicates Z: 17 41.858 2.446 0.920 0.830 0.938 0.750 CA 1.787 17 residues pruned to eliminate duplicates Z: 23 23.862 1.975 0.912 0.563 0.955 0.773 CA 1.328 23 residues pruned to eliminate duplicates Z: 6 11.623 1.925 0.368 0.835 1.000 0.800 CA 1.479 6 residues pruned to eliminate duplicates Z: 45 49.930 2.284 0.952 0.636 0.909 0.659 CB 1.634 45 residues pruned to eliminate duplicates Z: 24 12.874 1.972 0.230 0.445 0.870 0.348 CB 1.348 24 residues pruned to eliminate duplicates Z: 16 42.890 2.376 0.935 0.864 0.933 0.667 CA 1.892 16 residues pruned to eliminate duplicates Z: 12 8.064 1.908 0.894 0.250 0.727 0.545 CB 1.233 12 residues pruned to eliminate duplicates Z: 130 77.277 2.219 0.912 0.589 0.938 0.682 CB 1.570 130 residues pruned to eliminate duplicates Z: 46 30.140 2.078 0.726 0.514 0.844 0.556 CB 1.463 46 residues pruned to eliminate duplicates Z: 24 26.533 2.165 0.578 0.534 0.913 0.565 CB 1.715 28 residues pruned to eliminate duplicates Z: 11 15.195 2.131 0.328 0.807 1.000 0.900 CB 1.299 11 residues pruned to eliminate duplicates Z: 23 24.742 1.915 0.738 0.640 1.000 0.727 CB 1.391 23 residues pruned to eliminate duplicates Z: 119 78.133 2.241 0.935 0.592 0.941 0.661 CB 1.614 119 residues pruned to eliminate duplicates Z: 12 12.267 1.846 0.436 0.712 0.909 0.727 CB 1.266 12 residues pruned to eliminate duplicates Z: 10 14.534 2.012 0.177 0.888 1.000 0.778 CA 1.474 10 residues pruned to eliminate duplicates Z: 27 31.107 2.308 0.927 0.501 0.885 0.577 CB 1.549 27 residues pruned to eliminate duplicates Z: 18 44.802 2.324 1.049 0.825 0.941 0.824 CA 1.829 18 residues pruned to eliminate duplicates Z: 17 19.177 2.143 0.775 0.465 0.812 0.562 CB 1.608 17 residues pruned to eliminate duplicates Z: 11 5.936 1.809 0.280 0.498 0.900 0.600 CB 0.902 11 residues pruned to eliminate duplicates Z: 11 20.406 1.944 0.694 0.925 1.000 0.800 CA 1.375 11 residues pruned to eliminate duplicates Z: 14 37.221 2.355 0.949 0.893 1.000 0.615 CB 1.615 14 residues pruned to eliminate duplicates Z: 81 59.741 2.216 0.888 0.598 0.938 0.738 CB 1.551 81 residues pruned to eliminate duplicates Z: 84 52.267 2.199 0.834 0.564 0.904 0.566 CB 1.480 84 residues pruned to eliminate duplicates Z: 11 17.208 2.088 0.616 0.508 1.000 0.700 CA 1.601 11 residues pruned to eliminate duplicates Z: 6 16.184 2.127 0.539 0.847 1.000 0.600 CA 1.641 6 residues pruned to eliminate duplicates Z: 45 49.280 2.281 0.844 0.615 0.955 0.705 CB 1.659 45 residues pruned to eliminate duplicates Z: 10 20.109 2.103 0.540 0.860 1.000 0.889 CB 1.521 10 residues pruned to eliminate duplicates Z: 79 63.862 2.251 0.938 0.601 0.962 0.692 CB 1.566 79 residues pruned to eliminate duplicates Z: 133 75.225 2.206 0.879 0.584 0.924 0.674 CB 1.576 133 residues pruned to eliminate duplicates Z: 25 19.551 1.859 0.652 0.538 0.958 0.583 CB 1.306 25 residues pruned to eliminate duplicates Z: 46 50.424 2.307 0.874 0.579 0.933 0.689 CB 1.726 46 residues pruned to eliminate duplicates Z: 33 53.683 2.308 1.038 0.707 0.938 0.719 CB 1.783 33 residues pruned to eliminate duplicates Z: 11 11.496 1.903 0.494 0.568 0.800 0.600 CB 1.496 11 residues pruned to eliminate duplicates Z: 6 4.527 1.663 0.206 0.768 0.800 0.600 CB 0.995 6 residues pruned to eliminate duplicates Z: 16 32.920 2.253 0.636 0.872 1.000 0.667 CA 1.680 16 residues pruned to eliminate duplicates Z: 12 15.582 1.914 0.425 0.867 0.909 0.818 CB 1.386 12 residues pruned to eliminate duplicates Z: 19 29.131 2.157 0.976 0.585 0.889 0.722 CB 1.670 19 residues pruned to eliminate duplicates Z: 37 40.853 2.225 1.103 0.521 0.917 0.722 CB 1.555 37 residues pruned to eliminate duplicates Z: 8 9.225 1.983 0.292 0.643 1.000 0.429 CB 1.191 8 residues pruned to eliminate duplicates Z: 6 7.617 1.492 0.700 0.752 1.000 0.800 CB 1.072 6 residues pruned to eliminate duplicates Z: 132 72.979 2.203 0.888 0.580 0.916 0.664 CB 1.549 132 residues pruned to eliminate duplicates Z: 12 17.718 2.040 0.824 0.592 0.818 0.636 CA 1.606 12 residues pruned to eliminate duplicates Z: 16 42.044 2.347 0.884 0.845 1.000 0.733 CA 1.824 16 residues pruned to eliminate duplicates Z: 17 38.999 2.374 0.831 0.835 0.938 0.750 CA 1.792 17 residues pruned to eliminate duplicates Z: 54 48.436 2.139 0.883 0.602 0.925 0.642 CB 1.621 54 residues pruned to eliminate duplicates Z: 33 21.470 2.028 0.477 0.519 0.906 0.500 CB 1.371 33 residues pruned to eliminate duplicates Z: 21 29.755 2.203 0.469 0.721 1.000 0.800 CB 1.683 21 residues pruned to eliminate duplicates Z: 44 51.332 2.337 0.829 0.605 0.953 0.651 CB 1.738 44 residues pruned to eliminate duplicates Z: 23 22.371 1.980 0.852 0.526 0.909 0.636 CA 1.395 23 residues pruned to eliminate duplicates Z: 11 11.332 1.768 0.609 0.606 0.900 0.700 CB 1.266 11 residues pruned to eliminate duplicates Z: 7 6.103 1.427 0.968 0.704 0.833 0.333 CB 0.884 7 residues pruned to eliminate duplicates Z: 95 66.982 2.268 0.920 0.583 0.936 0.628 CB 1.564 95 residues pruned to eliminate duplicates Z: 10 19.595 2.105 0.870 0.761 0.889 0.889 CB 1.479 10 residues pruned to eliminate duplicates Z: 23 22.693 1.876 0.886 0.668 0.909 0.864 CB 1.288 23 residues pruned to eliminate duplicates Z: 53 38.285 2.185 0.758 0.590 0.885 0.654 CB 1.434 53 residues pruned to eliminate duplicates Z: 79 64.862 2.274 0.898 0.596 0.974 0.692 CB 1.594 79 residues pruned to eliminate duplicates Z: 38 31.526 2.174 0.659 0.496 0.946 0.595 CB 1.525 38 residues pruned to eliminate duplicates Z: 15 25.871 2.286 0.461 0.837 0.929 0.929 CA 1.668 15 residues pruned to eliminate duplicates Z: 23 22.287 1.958 0.912 0.577 0.864 0.727 CB 1.364 23 residues pruned to eliminate duplicates Z: 7 4.995 1.549 0.264 0.783 0.833 0.500 CB 0.974 7 residues pruned to eliminate duplicates Z: 32 18.528 1.956 0.356 0.478 0.968 0.581 CB 1.325 32 residues pruned to eliminate duplicates Z: 20 35.256 2.346 0.881 0.682 0.895 0.684 CA 1.733 20 residues pruned to eliminate duplicates Z: 35 37.221 2.179 0.818 0.566 0.941 0.647 CB 1.606 35 residues pruned to eliminate duplicates Z: 12 12.970 1.979 0.357 0.551 0.909 0.545 CB 1.524 12 residues pruned to eliminate duplicates Z: 160 85.647 2.247 0.864 0.598 0.943 0.642 CB 1.566 160 residues pruned to eliminate duplicates Z: 32 27.912 2.069 0.640 0.471 0.935 0.548 CB 1.627 32 residues pruned to eliminate duplicates Z: 11 17.328 1.970 0.412 0.829 1.000 0.600 CB 1.483 11 residues pruned to eliminate duplicates Z: 24 21.518 1.881 0.638 0.597 1.000 0.652 CB 1.327 24 residues pruned to eliminate duplicates Z: 18 15.882 2.102 0.804 0.451 0.765 0.588 CA 1.397 18 residues pruned to eliminate duplicates Z: 16 31.904 2.315 0.804 0.856 0.867 0.533 CB 1.678 16 residues pruned to eliminate duplicates Z: 118 85.649 2.304 0.989 0.590 0.957 0.701 CB 1.655 118 residues pruned to eliminate duplicates Z: 82 60.599 2.246 0.773 0.575 0.963 0.667 CB 1.633 82 residues pruned to eliminate duplicates Z: 17 50.575 2.428 1.045 0.848 1.000 0.750 CA 1.890 17 residues pruned to eliminate duplicates Z: 16 38.995 2.373 0.722 0.857 1.000 0.733 CA 1.816 16 residues pruned to eliminate duplicates Z: 10 18.571 2.059 0.558 0.869 1.000 0.889 CB 1.410 10 residues pruned to eliminate duplicates Z: 33 42.623 2.211 1.106 0.559 0.938 0.656 CB 1.631 33 residues pruned to eliminate duplicates Z: 12 27.349 2.186 1.315 0.481 1.000 0.636 CB 1.662 12 residues pruned to eliminate duplicates Z: 76 55.234 2.197 0.833 0.590 0.933 0.693 CB 1.557 76 residues pruned to eliminate duplicates Z: 80 58.485 2.276 0.851 0.554 0.873 0.671 CB 1.697 80 residues pruned to eliminate duplicates Z: 46 47.930 2.219 0.913 0.641 0.956 0.778 CB 1.544 46 residues pruned to eliminate duplicates Z: 34 53.099 2.313 1.117 0.621 0.970 0.606 CB 1.736 34 residues pruned to eliminate duplicates Z: 25 30.246 2.140 0.815 0.550 0.958 0.667 CB 1.580 25 residues pruned to eliminate duplicates Z: 7 2.527 1.452 0.117 0.258 0.833 0.667 CA 1.007 Z: 9 16.180 2.079 0.361 0.900 1.000 0.750 CA 1.443 9 residues pruned to eliminate duplicates Z: 22 29.118 1.961 1.072 0.599 1.000 0.714 CB 1.424 22 residues pruned to eliminate duplicates Z: 27 20.177 1.780 0.721 0.507 0.962 0.654 CB 1.334 27 residues pruned to eliminate duplicates Z: 52 43.772 2.188 0.721 0.618 0.941 0.706 CB 1.547 59 residues pruned to eliminate duplicates Z: 33 56.256 2.323 1.037 0.716 0.969 0.656 CB 1.784 33 residues pruned to eliminate duplicates Z: 11 29.873 2.086 1.459 0.776 0.900 0.900 CA 1.604 11 residues pruned to eliminate duplicates Z: 23 11.290 1.808 0.385 0.410 0.909 0.500 CB 1.162 23 residues pruned to eliminate duplicates Z: 6 3.158 1.380 0.549 0.581 0.800 0.400 CA 0.764 Z: 28 36.959 2.187 1.115 0.526 0.963 0.630 CB 1.556 28 residues pruned to eliminate duplicates Z: 14 19.084 2.148 0.566 0.639 1.000 0.615 CB 1.382 14 residues pruned to eliminate duplicates Z: 51 45.233 2.247 0.794 0.640 0.920 0.620 CB 1.513 51 residues pruned to eliminate duplicates Z: 27 20.446 1.767 0.872 0.582 0.962 0.769 CB 1.165 27 residues pruned to eliminate duplicates Z: 46 45.341 2.276 0.889 0.555 0.933 0.778 CB 1.597 46 residues pruned to eliminate duplicates Z: 23 47.118 2.355 0.939 0.688 1.000 0.818 CA 1.851 23 residues pruned to eliminate duplicates Z: 7 3.866 1.579 0.434 0.386 0.833 0.833 CB 0.944 7 residues pruned to eliminate duplicates Z: 83 64.264 2.247 0.900 0.552 0.951 0.622 CB 1.661 83 residues pruned to eliminate duplicates Z: 12 27.482 2.232 1.211 0.682 0.909 0.818 CB 1.562 12 residues pruned to eliminate duplicates Z: 114 71.831 2.262 0.867 0.573 0.929 0.664 CB 1.605 114 residues pruned to eliminate duplicates Z: 102 50.847 2.138 0.691 0.559 0.901 0.594 CB 1.467 102 residues pruned to eliminate duplicates Z: 15 35.133 2.267 0.858 0.894 1.000 0.714 CB 1.598 15 residues pruned to eliminate duplicates Z: 28 18.465 1.914 0.409 0.521 0.963 0.630 CB 1.340 28 residues pruned to eliminate duplicates Z: 9 7.550 2.063 0.103 0.657 0.875 0.750 CB 1.159 9 residues pruned to eliminate duplicates Z: 55 47.548 2.211 0.856 0.605 0.907 0.630 CB 1.573 55 residues pruned to eliminate duplicates Z: 11 24.402 2.006 1.068 0.773 1.000 1.000 CA 1.461 11 residues pruned to eliminate duplicates Z: 35 31.338 2.198 0.682 0.568 0.882 0.735 CB 1.543 35 residues pruned to eliminate duplicates Z: 42 32.123 2.138 0.708 0.596 0.854 0.683 CB 1.467 42 residues pruned to eliminate duplicates Z: 78 55.645 2.187 0.789 0.605 0.961 0.662 CB 1.526 78 residues pruned to eliminate duplicates Z: 22 19.164 1.881 0.791 0.589 0.857 0.714 CB 1.329 22 residues pruned to eliminate duplicates Z: 11 9.869 2.114 0.330 0.584 0.900 0.800 CB 1.138 11 residues pruned to eliminate duplicates Z: 89 68.490 2.298 0.909 0.560 0.943 0.705 CB 1.665 89 residues pruned to eliminate duplicates Z: 6 4.375 1.515 0.247 0.453 1.000 0.600 CB 1.087 6 residues pruned to eliminate duplicates Z: 79 62.323 2.258 0.801 0.622 0.962 0.705 CB 1.608 79 residues pruned to eliminate duplicates Z: 12 8.921 1.705 0.666 0.523 0.818 0.727 CA 1.132 12 residues pruned to eliminate duplicates Z: 14 22.246 2.182 0.532 0.662 1.000 0.923 CB 1.588 14 residues pruned to eliminate duplicates Z: 24 22.988 2.062 0.344 0.556 1.000 0.652 CB 1.638 24 residues pruned to eliminate duplicates Z: 13 16.836 1.934 0.605 0.788 0.833 0.583 CB 1.460 13 residues pruned to eliminate duplicates Z: 45 37.175 2.203 0.739 0.581 0.909 0.523 CB 1.488 45 residues pruned to eliminate duplicates Z: 60 62.426 2.343 1.116 0.562 0.898 0.661 CB 1.719 60 residues pruned to eliminate duplicates Z: 10 22.625 2.152 0.615 0.897 1.000 0.889 CB 1.553 10 residues pruned to eliminate duplicates Z: 21 25.381 2.148 0.481 0.627 0.900 0.700 CB 1.758 21 residues pruned to eliminate duplicates Z: 10 14.803 2.071 0.313 0.886 0.889 0.889 CB 1.472 10 residues pruned to eliminate duplicates Z: 7 7.770 1.667 0.337 0.760 0.833 0.667 CB 1.355 7 residues pruned to eliminate duplicates Z: 129 82.521 2.295 0.860 0.612 0.914 0.688 CB 1.681 129 residues pruned to eliminate duplicates Z: 11 13.284 1.945 0.351 0.663 1.000 0.800 CA 1.374 11 residues pruned to eliminate duplicates Z: 12 18.558 1.879 0.943 0.615 1.000 0.727 CB 1.375 12 residues pruned to eliminate duplicates Z: 21 19.859 2.021 0.782 0.392 0.900 0.550 CB 1.536 21 residues pruned to eliminate duplicates Z: 40 55.965 2.277 0.961 0.676 0.974 0.641 CB 1.752 40 residues pruned to eliminate duplicates Z: 39 33.853 2.123 0.756 0.562 0.974 0.658 CB 1.424 39 residues pruned to eliminate duplicates Z: 10 12.548 1.925 0.618 0.517 1.000 0.778 CA 1.320 10 residues pruned to eliminate duplicates Z: 6 8.335 1.800 0.680 0.607 0.800 0.800 CB 1.392 6 residues pruned to eliminate duplicates Z: 9 16.250 2.041 0.889 0.686 0.875 0.875 CB 1.436 9 residues pruned to eliminate duplicates Z: 30 22.017 2.275 0.428 0.423 0.897 0.483 CB 1.521 29 residues pruned to eliminate duplicates Z: 13 22.710 2.092 0.925 0.538 1.000 0.750 CB 1.569 13 residues pruned to eliminate duplicates Z: 40 16.713 1.850 0.493 0.404 0.795 0.487 CB 1.348 40 residues pruned to eliminate duplicates Z: 15 17.492 2.124 0.718 0.541 0.857 0.643 CB 1.436 15 residues pruned to eliminate duplicates Z: 47 45.503 2.199 0.837 0.625 0.935 0.717 CB 1.579 47 residues pruned to eliminate duplicates Z: 40 32.582 2.110 0.686 0.621 0.923 0.692 CB 1.417 40 residues pruned to eliminate duplicates Z: 23 12.951 1.887 0.625 0.403 0.818 0.682 CB 1.219 23 residues pruned to eliminate duplicates Z: 8 5.315 1.753 0.714 0.433 0.714 0.571 CA 1.003 8 residues pruned to eliminate duplicates Z: 30 26.291 2.305 0.450 0.459 0.966 0.517 CB 1.577 30 residues pruned to eliminate duplicates Z: 16 31.192 2.207 0.608 0.875 1.000 0.867 CA 1.650 16 residues pruned to eliminate duplicates Z: 13 15.926 1.935 0.944 0.663 1.000 0.667 CB 1.051 13 residues pruned to eliminate duplicates Z: 13 26.131 2.237 0.477 0.921 1.000 1.000 CA 1.607 13 residues pruned to eliminate duplicates Z: 56 31.544 2.059 0.617 0.538 0.836 0.582 CB 1.471 56 residues pruned to eliminate duplicates Z: 8 5.640 1.849 0.421 0.369 0.857 0.429 CB 1.089 8 residues pruned to eliminate duplicates 6 1.923 1.551 -0.043 0.433 0.800 0.600 CB 0.776 ? Z: 11 14.154 1.820 0.543 0.854 0.900 0.800 CA 1.308 11 residues pruned to eliminate duplicates Z: 9 16.640 2.155 0.436 0.804 1.000 0.750 CB 1.459 9 residues pruned to eliminate duplicates Z: 82 66.216 2.260 0.919 0.594 0.926 0.778 CB 1.674 82 residues pruned to eliminate duplicates Z: 29 22.371 2.062 0.500 0.523 0.964 0.679 CB 1.385 29 residues pruned to eliminate duplicates Z: 8 3.640 1.371 0.345 0.334 0.857 0.286 CA 1.043 Z: 48 39.905 2.120 0.896 0.469 0.936 0.660 CB 1.597 48 residues pruned to eliminate duplicates Z: 9 12.667 1.910 0.858 0.565 0.750 0.625 C 1.580 9 residues pruned to eliminate duplicates Z: 37 32.522 2.072 0.954 0.501 0.944 0.722 CB 1.416 37 residues pruned to eliminate duplicates Z: 50 31.468 2.030 0.511 0.566 0.959 0.592 CB 1.434 50 residues pruned to eliminate duplicates Z: 23 26.692 1.977 1.016 0.640 0.909 0.682 CB 1.377 23 residues pruned to eliminate duplicates Z: 47 41.603 2.172 0.836 0.484 0.913 0.543 CB 1.712 47 residues pruned to eliminate duplicates Z: 12 21.980 1.911 1.026 0.756 1.000 1.000 CB 1.363 12 residues pruned to eliminate duplicates Z: 6 2.294 1.433 0.305 0.396 0.600 0.600 CA 1.019 Z: 21 28.508 1.985 1.125 0.600 0.950 0.800 CB 1.446 21 residues pruned to eliminate duplicates Z: 84 57.083 2.231 0.689 0.591 0.976 0.651 CB 1.561 84 residues pruned to eliminate duplicates Z: 19 25.393 2.028 0.714 0.759 0.944 0.611 CB 1.449 19 residues pruned to eliminate duplicates Z: 22 27.421 1.987 1.030 0.626 0.952 0.714 CB 1.384 22 residues pruned to eliminate duplicates Z: 28 47.928 2.423 0.935 0.660 0.926 0.704 CA 1.832 28 residues pruned to eliminate duplicates Z: 6 5.267 1.685 0.332 0.537 0.800 0.400 CB 1.264 6 residues pruned to eliminate duplicates Z: 28 13.650 1.860 0.588 0.391 0.815 0.556 CB 1.225 28 residues pruned to eliminate duplicates Z: 32 35.875 2.148 0.935 0.524 0.935 0.742 CB 1.618 32 residues pruned to eliminate duplicates Z: 32 24.770 2.039 0.494 0.539 0.968 0.710 CB 1.453 32 residues pruned to eliminate duplicates Z: 8 7.256 1.764 0.678 0.641 0.857 0.714 CB 0.947 Z: 24 28.607 2.225 0.644 0.629 0.870 0.652 CB 1.661 24 residues pruned to eliminate duplicates Z: 26 21.866 1.793 0.826 0.522 0.960 0.720 CA 1.362 26 residues pruned to eliminate duplicates Z: 14 32.129 2.139 1.063 0.640 1.000 0.846 CB 1.770 14 residues pruned to eliminate duplicates Z: 22 27.488 1.974 0.972 0.607 1.000 0.667 CA 1.392 22 residues pruned to eliminate duplicates Z: 24 24.911 2.120 0.806 0.444 0.957 0.609 CB 1.503 24 residues pruned to eliminate duplicates Z: 87 59.032 2.183 0.925 0.569 0.919 0.709 CB 1.542 87 residues pruned to eliminate duplicates Z: 46 48.698 2.292 0.822 0.574 0.933 0.667 CB 1.735 46 residues pruned to eliminate duplicates Z: 9 9.738 1.938 0.460 0.650 1.000 0.875 CB 1.058 9 residues pruned to eliminate duplicates Z: 46 62.806 2.356 1.119 0.644 0.933 0.689 CB 1.757 46 residues pruned to eliminate duplicates Z: 11 8.441 1.734 0.768 0.364 0.800 0.400 CA 1.260 11 residues pruned to eliminate duplicates Z: 46 49.201 2.220 0.939 0.658 0.889 0.756 CA 1.655 46 residues pruned to eliminate duplicates Z: 11 16.396 1.950 0.804 0.648 0.900 0.900 CA 1.426 11 residues pruned to eliminate duplicates Z: 51 36.297 2.170 0.797 0.523 0.920 0.740 CB 1.399 51 residues pruned to eliminate duplicates Z: 6 4.233 1.603 0.476 0.482 0.600 0.600 N 1.358 Z: 9 18.830 1.893 1.019 0.866 1.000 0.750 CB 1.276 9 residues pruned to eliminate duplicates Z: 100 67.849 2.271 0.960 0.544 0.909 0.707 CB 1.613 100 residues pruned to eliminate duplicates Z: 10 8.818 1.805 0.672 0.575 0.889 0.667 CB 1.019 10 residues pruned to eliminate duplicates Z: 10 19.049 2.169 0.815 0.795 0.889 0.556 CB 1.402 10 residues pruned to eliminate duplicates Z: 7 10.611 1.904 0.399 0.865 1.000 0.833 CB 1.192 7 residues pruned to eliminate duplicates Z: 43 36.812 2.217 0.711 0.606 0.929 0.786 CB 1.458 43 residues pruned to eliminate duplicates Z: 39 32.335 2.156 0.693 0.579 0.921 0.658 CB 1.445 49 residues pruned to eliminate duplicates Z: 82 68.803 2.267 0.941 0.551 0.963 0.667 CB 1.716 82 residues pruned to eliminate duplicates Z: 6 4.036 1.498 -0.183 0.738 1.000 1.000 CB 1.191 Z: 53 45.182 2.247 0.807 0.616 0.923 0.654 CB 1.499 53 residues pruned to eliminate duplicates Z: 23 16.496 1.824 0.758 0.545 0.909 0.773 CB 1.154 23 residues pruned to eliminate duplicates Z: 11 4.936 1.438 0.515 0.329 0.900 0.600 CB 0.961 Z: 16 28.968 2.280 1.196 0.453 0.867 0.533 CB 1.808 16 residues pruned to eliminate duplicates Z: 8 4.976 1.603 0.760 0.403 0.857 0.429 CA 0.861 Z: 6 2.310 1.354 0.421 0.581 0.800 0.400 CB 0.620 Z: 6 7.094 1.864 0.818 0.393 0.800 0.600 CB 1.310 6 residues pruned to eliminate duplicates Z: 6 3.580 1.511 0.077 0.528 1.000 1.000 N 0.957 Z: 29 36.839 2.155 0.955 0.529 1.000 0.786 CB 1.606 29 residues pruned to eliminate duplicates Z: 11 9.851 1.901 0.256 0.855 0.700 0.500 CA 1.376 11 residues pruned to eliminate duplicates Z: 17 17.889 2.035 0.486 0.691 0.938 0.750 CB 1.325 17 residues pruned to eliminate duplicates Z: 10 17.972 1.894 0.819 0.840 1.000 0.778 CB 1.298 10 residues pruned to eliminate duplicates Z: 12 23.395 2.348 0.790 0.603 0.909 0.818 CA 1.673 12 residues pruned to eliminate duplicates Z: 13 15.625 1.953 0.431 0.558 1.000 0.417 CB 1.525 9 residues pruned to eliminate duplicates Z: 25 26.043 2.059 0.552 0.587 0.958 0.750 CB 1.596 25 residues pruned to eliminate duplicates Z: 71 53.165 2.161 0.963 0.573 0.929 0.686 CB 1.504 71 residues pruned to eliminate duplicates Z: 47 33.065 2.129 0.862 0.411 0.891 0.652 CB 1.515 47 residues pruned to eliminate duplicates Z: 16 25.677 2.139 0.544 0.873 0.933 0.867 CB 1.567 16 residues pruned to eliminate duplicates Z: 13 6.602 1.704 0.195 0.590 0.833 0.417 CB 1.030 13 residues pruned to eliminate duplicates Z: 12 11.479 2.040 0.286 0.632 0.818 0.727 CB 1.424 12 residues pruned to eliminate duplicates Z: 6 2.791 1.515 0.103 0.446 1.000 0.600 N 0.790 Z: 45 56.796 2.360 1.110 0.578 0.909 0.568 CB 1.754 45 residues pruned to eliminate duplicates Z: 7 4.407 1.627 0.263 0.409 0.833 0.667 CB 1.156 7 residues pruned to eliminate duplicates Z: 9 9.361 1.868 0.520 0.480 0.875 0.625 CB 1.359 9 residues pruned to eliminate duplicates Z: 24 31.395 2.208 0.984 0.482 0.957 0.652 CB 1.591 24 residues pruned to eliminate duplicates Z: 7 4.156 1.416 0.612 0.353 0.833 0.500 C 1.045 Z: 37 36.763 2.209 0.844 0.476 0.972 0.694 CB 1.585 37 residues pruned to eliminate duplicates Z: 69 46.802 2.132 0.993 0.540 0.897 0.618 CB 1.433 69 residues pruned to eliminate duplicates Z: 83 51.196 2.181 0.775 0.564 0.927 0.707 CB 1.481 83 residues pruned to eliminate duplicates Z: 11 4.967 1.476 0.557 0.354 0.800 0.400 CB 1.001 11 residues pruned to eliminate duplicates Z: 13 22.543 2.180 0.580 0.712 1.000 0.667 CB 1.559 13 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 24 23.571 1.925 0.777 0.557 1.000 0.696 CA 1.359 24 residues pruned to eliminate duplicates Z: 13 18.258 1.854 0.983 0.644 0.917 0.917 CB 1.368 13 residues pruned to eliminate duplicates Z: 12 19.157 1.973 1.026 0.622 0.909 0.727 CA 1.417 12 residues pruned to eliminate duplicates Z: 12 25.024 2.005 1.117 0.698 1.000 0.909 CA 1.484 12 residues pruned to eliminate duplicates Z: 6 6.737 1.489 1.167 0.475 1.000 0.800 CA 0.958 6 residues pruned to eliminate duplicates Z: 24 24.004 1.911 0.839 0.563 0.957 0.652 CB 1.401 25 residues pruned to eliminate duplicates Z: 6 4.907 1.703 1.036 0.290 0.800 0.600 CA 1.001 6 residues pruned to eliminate duplicates Z: 14 14.200 1.766 0.784 0.595 0.846 0.692 CB 1.350 14 residues pruned to eliminate duplicates Z: 17 15.669 1.881 0.860 0.549 0.875 0.562 CA 1.220 17 residues pruned to eliminate duplicates Z: 21 19.224 1.869 0.783 0.602 0.950 0.800 CA 1.232 21 residues pruned to eliminate duplicates Z: 25 21.804 1.895 0.784 0.546 0.917 0.750 CB 1.373 25 residues pruned to eliminate duplicates Z: 25 19.944 1.864 0.662 0.554 1.000 0.667 CB 1.247 25 residues pruned to eliminate duplicates Z: 26 19.619 1.836 0.623 0.535 1.000 0.720 CB 1.273 26 residues pruned to eliminate duplicates Z: 26 19.829 1.841 0.755 0.513 0.960 0.640 CA 1.262 26 residues pruned to eliminate duplicates Z: 11 12.893 1.832 0.546 0.570 1.000 0.600 CA 1.346 11 residues pruned to eliminate duplicates Z: 25 21.162 1.927 0.773 0.521 0.917 0.625 CB 1.351 25 residues pruned to eliminate duplicates Z: 23 23.166 1.966 0.727 0.583 1.000 0.591 CB 1.344 23 residues pruned to eliminate duplicates Z: 11 12.927 1.807 0.547 0.675 1.000 0.800 CB 1.245 11 residues pruned to eliminate duplicates Z: 11 13.943 1.814 0.481 0.681 1.000 0.700 CB 1.389 11 residues pruned to eliminate duplicates Z: 25 21.160 1.850 0.749 0.615 0.917 0.667 CB 1.306 25 residues pruned to eliminate duplicates Z: 25 27.921 1.932 0.970 0.565 1.000 0.667 CB 1.406 25 residues pruned to eliminate duplicates Z: 20 38.150 2.316 0.861 0.776 0.947 0.737 CA 1.679 20 residues pruned to eliminate duplicates Z: 33 57.594 2.360 1.026 0.692 0.969 0.656 CB 1.845 33 residues pruned to eliminate duplicates Z: 45 60.373 2.356 1.011 0.647 0.932 0.705 CB 1.797 45 residues pruned to eliminate duplicates Z: 49 56.647 2.284 0.981 0.624 0.938 0.688 CB 1.714 49 residues pruned to eliminate duplicates Z: 34 57.776 2.341 1.091 0.676 0.970 0.697 CB 1.803 34 residues pruned to eliminate duplicates Z: 82 67.181 2.312 0.897 0.576 0.951 0.728 CB 1.664 82 residues pruned to eliminate duplicates Z: 46 58.207 2.343 0.981 0.619 0.956 0.711 CB 1.749 46 residues pruned to eliminate duplicates Z: 33 59.321 2.378 1.127 0.677 0.969 0.594 CB 1.817 33 residues pruned to eliminate duplicates Z: 34 53.670 2.351 1.089 0.650 0.939 0.636 CB 1.761 34 residues pruned to eliminate duplicates Z: 45 55.897 2.353 1.022 0.610 0.909 0.705 CB 1.755 45 residues pruned to eliminate duplicates Z: 32 58.743 2.348 1.145 0.697 1.000 0.613 CA 1.750 32 residues pruned to eliminate duplicates Z: 91 71.385 2.348 0.954 0.576 0.911 0.700 CB 1.673 91 residues pruned to eliminate duplicates Z: 45 55.841 2.323 0.965 0.621 0.932 0.591 CB 1.766 45 residues pruned to eliminate duplicates Z: 61 49.785 2.261 0.925 0.508 0.900 0.617 CB 1.627 61 residues pruned to eliminate duplicates Z: 48 54.655 2.288 1.005 0.578 0.936 0.596 CA 1.722 48 residues pruned to eliminate duplicates Z: 46 58.136 2.334 1.055 0.617 0.933 0.689 CB 1.732 46 residues pruned to eliminate duplicates Z: 49 50.232 2.273 0.958 0.601 0.875 0.646 CB 1.692 49 residues pruned to eliminate duplicates Z: 33 57.379 2.322 1.077 0.680 0.969 0.688 CA 1.840 33 residues pruned to eliminate duplicates Z: 46 63.225 2.359 1.097 0.638 0.956 0.689 CB 1.752 46 residues pruned to eliminate duplicates Z: 47 55.987 2.339 1.015 0.598 0.935 0.674 CB 1.705 47 residues pruned to eliminate duplicates Z: 136 79.081 2.256 0.861 0.583 0.926 0.681 CB 1.617 136 residues pruned to eliminate duplicates Z: 34 57.619 2.335 0.985 0.700 1.000 0.697 CB 1.803 34 residues pruned to eliminate duplicates Z: 46 58.899 2.345 1.001 0.622 0.978 0.622 CB 1.706 46 residues pruned to eliminate duplicates Z: 34 51.399 2.297 0.971 0.648 0.970 0.667 CB 1.776 34 residues pruned to eliminate duplicates Z: 50 53.640 2.331 0.968 0.588 0.898 0.673 CB 1.710 50 residues pruned to eliminate duplicates Z: 134 81.583 2.257 0.900 0.611 0.932 0.677 CB 1.593 134 residues pruned to eliminate duplicates Z: 47 56.904 2.345 0.964 0.598 0.957 0.652 CB 1.735 47 residues pruned to eliminate duplicates Z: 34 49.859 2.268 1.003 0.648 0.939 0.697 CB 1.773 34 residues pruned to eliminate duplicates Z: 45 58.950 2.381 1.057 0.603 0.932 0.614 CB 1.765 45 residues pruned to eliminate duplicates Z: 47 54.646 2.299 0.988 0.593 0.935 0.696 CB 1.724 47 residues pruned to eliminate duplicates Z: 84 67.436 2.280 0.865 0.601 0.916 0.627 CB 1.726 84 residues pruned to eliminate duplicates Z: 24 22.209 2.110 0.842 0.428 0.826 0.522 CB 1.555 24 residues pruned to eliminate duplicates Z: 13 23.899 2.301 0.896 0.511 0.917 0.583 CA 1.706 13 residues pruned to eliminate duplicates Z: 14 22.496 2.340 1.043 0.476 0.846 0.692 CB 1.580 14 residues pruned to eliminate duplicates Z: 12 24.802 2.366 1.075 0.584 0.818 0.545 CB 1.717 12 residues pruned to eliminate duplicates Z: 14 20.606 2.303 1.084 0.527 0.769 0.615 CB 1.508 14 residues pruned to eliminate duplicates Z: 14 23.621 2.319 1.050 0.551 0.846 0.692 CB 1.549 14 residues pruned to eliminate duplicates Z: 48 58.197 2.302 1.098 0.628 0.915 0.638 CB 1.702 48 residues pruned to eliminate duplicates Z: 131 79.928 2.276 0.831 0.593 0.946 0.631 CB 1.626 131 residues pruned to eliminate duplicates Z: 98 62.072 2.268 0.825 0.578 0.918 0.670 CB 1.540 98 residues pruned to eliminate duplicates Z: 45 58.843 2.349 1.085 0.633 0.909 0.705 CB 1.759 45 residues pruned to eliminate duplicates Z: 131 82.128 2.272 0.874 0.586 0.954 0.592 CB 1.632 131 residues pruned to eliminate duplicates Z: 6 3.609 1.677 0.816 0.159 0.800 0.200 CA 1.005 6 residues pruned to eliminate duplicates Z: 59 50.815 2.314 0.925 0.561 0.897 0.655 CB 1.575 59 residues pruned to eliminate duplicates Z: 84 56.866 2.233 0.794 0.556 0.940 0.699 CB 1.571 84 residues pruned to eliminate duplicates Z: 87 60.887 2.248 0.869 0.538 0.942 0.628 CB 1.598 87 residues pruned to eliminate duplicates Z: 127 81.548 2.304 0.840 0.604 0.937 0.651 CB 1.657 127 residues pruned to eliminate duplicates Z: 101 65.508 2.254 0.827 0.586 0.930 0.730 CB 1.575 101 residues pruned to eliminate duplicates Z: 85 59.568 2.253 0.822 0.570 0.917 0.643 CB 1.615 85 residues pruned to eliminate duplicates Z: 37 36.263 2.251 0.986 0.507 0.861 0.639 CB 1.560 37 residues pruned to eliminate duplicates Z: 51 35.421 2.074 0.766 0.508 0.900 0.680 CB 1.507 51 residues pruned to eliminate duplicates Z: 39 42.623 2.285 0.890 0.510 0.947 0.711 CB 1.674 39 residues pruned to eliminate duplicates Z: 101 62.390 2.224 0.789 0.576 0.920 0.610 CB 1.584 101 residues pruned to eliminate duplicates Z: 83 63.179 2.290 0.809 0.587 0.939 0.671 CB 1.649 83 residues pruned to eliminate duplicates Z: 130 73.416 2.269 0.827 0.581 0.915 0.651 CB 1.577 130 residues pruned to eliminate duplicates Z: 128 78.149 2.277 0.880 0.596 0.906 0.677 CB 1.632 128 residues pruned to eliminate duplicates Z: 95 66.298 2.286 0.835 0.590 0.915 0.691 CB 1.634 95 residues pruned to eliminate duplicates Z: 85 60.217 2.264 0.775 0.590 0.929 0.655 CB 1.615 85 residues pruned to eliminate duplicates Z: 49 51.210 2.289 1.005 0.530 0.938 0.708 CB 1.668 49 residues pruned to eliminate duplicates Z: 91 57.470 2.195 0.817 0.577 0.922 0.600 CB 1.529 91 residues pruned to eliminate duplicates Z: 34 39.857 2.243 0.912 0.526 0.970 0.697 CB 1.627 34 residues pruned to eliminate duplicates Z: 78 61.297 2.269 0.836 0.625 0.935 0.584 CB 1.594 78 residues pruned to eliminate duplicates Z: 130 86.887 2.295 0.925 0.610 0.946 0.651 CB 1.649 130 residues pruned to eliminate duplicates Z: 114 57.856 2.180 0.687 0.561 0.929 0.637 CB 1.501 114 residues pruned to eliminate duplicates Z: 50 51.058 2.280 0.957 0.528 0.959 0.612 CB 1.657 50 residues pruned to eliminate duplicates Z: 37 39.079 2.188 1.015 0.505 0.972 0.694 CB 1.511 37 residues pruned to eliminate duplicates Z: 39 39.209 2.250 0.736 0.525 0.974 0.632 CB 1.632 39 residues pruned to eliminate duplicates Z: 96 74.721 2.289 0.986 0.571 0.958 0.684 CB 1.644 96 residues pruned to eliminate duplicates Z: 126 85.268 2.291 0.942 0.609 0.936 0.632 CB 1.650 126 residues pruned to eliminate duplicates Z: 33 41.165 2.250 0.879 0.545 1.000 0.750 CB 1.646 33 residues pruned to eliminate duplicates Z: 87 55.268 2.206 0.767 0.574 0.919 0.605 CB 1.549 87 residues pruned to eliminate duplicates Z: 62 49.766 2.269 0.692 0.617 0.934 0.656 CB 1.590 62 residues pruned to eliminate duplicates Z: 133 83.308 2.268 0.894 0.606 0.947 0.712 CB 1.611 133 residues pruned to eliminate duplicates Z: 73 58.872 2.275 0.828 0.611 0.931 0.708 CB 1.615 73 residues pruned to eliminate duplicates Z: 133 87.986 2.280 0.962 0.614 0.939 0.682 CB 1.636 131 residues pruned to eliminate duplicates Z: 7 5.116 1.886 -0.059 0.509 0.833 0.333 CA 1.399 7 residues pruned to eliminate duplicates Z: 79 64.313 2.272 0.934 0.629 0.936 0.692 CB 1.569 79 residues pruned to eliminate duplicates Z: 99 63.658 2.245 0.916 0.566 0.918 0.673 CB 1.528 99 residues pruned to eliminate duplicates Z: 82 61.313 2.230 0.842 0.590 0.963 0.679 CB 1.579 82 residues pruned to eliminate duplicates Z: 95 58.826 2.228 0.871 0.557 0.883 0.617 CB 1.559 95 residues pruned to eliminate duplicates Z: 46 49.926 2.283 0.830 0.647 0.956 0.711 CB 1.625 46 residues pruned to eliminate duplicates Z: 87 51.643 2.211 0.721 0.582 0.919 0.640 CB 1.472 87 residues pruned to eliminate duplicates Z: 127 80.744 2.282 0.940 0.592 0.921 0.667 CB 1.616 127 residues pruned to eliminate duplicates Z: 42 38.990 2.224 0.706 0.666 0.951 0.659 CB 1.446 42 residues pruned to eliminate duplicates Z: 63 53.141 2.276 1.001 0.513 0.919 0.613 CB 1.591 63 residues pruned to eliminate duplicates Z: 49 47.169 2.270 0.906 0.547 0.979 0.604 CB 1.535 49 residues pruned to eliminate duplicates Z: 103 58.122 2.179 0.860 0.571 0.892 0.667 CB 1.486 103 residues pruned to eliminate duplicates Z: 95 62.485 2.271 0.876 0.564 0.915 0.691 CB 1.554 95 residues pruned to eliminate duplicates Z: 101 71.745 2.283 1.023 0.563 0.920 0.700 CB 1.588 101 residues pruned to eliminate duplicates Z: 84 59.551 2.255 0.887 0.566 0.940 0.627 CB 1.533 84 residues pruned to eliminate duplicates Z: 83 60.690 2.247 0.816 0.600 0.976 0.659 CB 1.530 83 residues pruned to eliminate duplicates Z: 129 81.483 2.274 0.937 0.578 0.945 0.648 CB 1.604 129 residues pruned to eliminate duplicates Z: 128 76.949 2.282 0.873 0.585 0.913 0.661 CB 1.613 129 residues pruned to eliminate duplicates Z: 18 36.381 2.188 0.907 0.768 0.941 0.765 CA 1.772 18 residues pruned to eliminate duplicates Z: 126 78.805 2.290 0.899 0.562 0.928 0.648 CB 1.645 126 residues pruned to eliminate duplicates Z: 44 32.502 2.179 0.670 0.502 0.884 0.581 CB 1.539 44 residues pruned to eliminate duplicates Z: 39 41.811 2.231 0.782 0.635 0.895 0.632 CB 1.680 39 residues pruned to eliminate duplicates Z: 72 52.150 2.212 0.840 0.530 0.972 0.704 CB 1.519 72 residues pruned to eliminate duplicates Z: 46 40.977 2.195 0.742 0.621 0.956 0.622 CB 1.491 46 residues pruned to eliminate duplicates Z: 128 84.709 2.294 0.954 0.597 0.945 0.685 CB 1.617 128 residues pruned to eliminate duplicates Z: 14 25.082 2.348 0.411 0.882 0.923 0.846 CA 1.646 14 residues pruned to eliminate duplicates Z: 57 38.225 2.154 0.755 0.599 0.857 0.643 CB 1.434 57 residues pruned to eliminate duplicates Z: 82 59.836 2.252 0.856 0.584 0.926 0.642 CB 1.584 82 residues pruned to eliminate duplicates Z: 90 59.932 2.209 0.890 0.574 0.933 0.685 CB 1.518 90 residues pruned to eliminate duplicates Z: 101 62.212 2.231 0.863 0.564 0.920 0.690 CB 1.529 101 residues pruned to eliminate duplicates Z: 31 40.375 2.250 0.752 0.719 0.900 0.633 CB 1.705 31 residues pruned to eliminate duplicates Z: 99 64.820 2.259 0.875 0.575 0.939 0.653 CB 1.532 99 residues pruned to eliminate duplicates Z: 53 45.797 2.236 0.860 0.601 0.885 0.596 CB 1.568 53 residues pruned to eliminate duplicates Z: 58 46.679 2.203 0.792 0.612 0.947 0.596 CB 1.488 58 residues pruned to eliminate duplicates Z: 59 40.876 2.179 0.753 0.580 0.897 0.655 CB 1.452 59 residues pruned to eliminate duplicates Z: 44 42.936 2.236 0.775 0.630 0.953 0.651 CB 1.531 44 residues pruned to eliminate duplicates Z: 81 60.738 2.251 0.814 0.610 0.963 0.738 CB 1.558 81 residues pruned to eliminate duplicates Z: 49 41.908 2.222 0.820 0.616 0.854 0.646 CB 1.569 49 residues pruned to eliminate duplicates Z: 65 40.676 2.121 0.684 0.545 0.891 0.609 CB 1.529 38 residues pruned to eliminate duplicates Z: 12 22.259 2.017 0.942 0.859 0.909 0.545 CB 1.387 14 residues pruned to eliminate duplicates Z: 11 17.975 2.141 0.753 0.845 0.900 0.600 CB 1.252 11 residues pruned to eliminate duplicates Z: 85 67.020 2.280 0.870 0.594 0.976 0.690 CB 1.605 85 residues pruned to eliminate duplicates Z: 86 62.269 2.215 0.888 0.591 0.965 0.741 CB 1.534 86 residues pruned to eliminate duplicates Z: 130 81.591 2.288 0.943 0.575 0.915 0.620 CB 1.643 130 residues pruned to eliminate duplicates Z: 48 33.179 2.115 0.602 0.589 0.872 0.702 CB 1.504 48 residues pruned to eliminate duplicates Z: 91 59.575 2.192 0.853 0.574 0.933 0.689 CB 1.543 91 residues pruned to eliminate duplicates Z: 30 42.304 2.250 0.646 0.750 1.000 0.793 CB 1.698 30 residues pruned to eliminate duplicates Z: 6 4.238 1.720 0.186 0.447 0.800 0.200 CB 1.226 6 residues pruned to eliminate duplicates Z: 6 4.657 1.447 0.296 0.496 1.000 0.400 CB 1.115 6 residues pruned to eliminate duplicates 6 1.536 1.377 0.423 0.564 0.800 0.600 CB 0.412 ? Z: 31 22.745 2.126 0.408 0.483 0.967 0.533 CB 1.460 31 residues pruned to eliminate duplicates Z: 12 5.291 1.684 0.479 0.286 0.909 0.636 CB 0.896 12 residues pruned to eliminate duplicates Z: 95 47.274 2.181 0.623 0.533 0.904 0.585 CB 1.474 52 residues pruned to eliminate duplicates Z: 6 5.729 1.602 0.521 0.653 1.000 0.200 CB 0.912 6 residues pruned to eliminate duplicates Z: 18 8.012 1.742 0.317 0.458 0.882 0.588 CB 1.001 18 residues pruned to eliminate duplicates Z: 30 21.757 2.108 0.500 0.480 0.897 0.483 CB 1.454 30 residues pruned to eliminate duplicates Z: 33 24.199 2.052 0.613 0.446 0.938 0.438 CB 1.456 33 residues pruned to eliminate duplicates Z: 72 40.931 2.144 0.616 0.578 0.915 0.606 CB 1.420 72 residues pruned to eliminate duplicates Z: 38 31.555 2.190 0.585 0.502 0.973 0.514 CB 1.533 38 residues pruned to eliminate duplicates Z: 7 8.890 1.970 0.767 0.291 0.833 0.333 C 1.582 Z: 45 24.157 1.880 0.631 0.484 0.909 0.545 CB 1.328 75 residues pruned to eliminate duplicates Z: 18 11.612 2.057 0.392 0.474 0.765 0.353 CB 1.320 18 residues pruned to eliminate duplicates Z: 18 21.077 2.326 0.359 0.471 1.000 0.529 CB 1.666 18 residues pruned to eliminate duplicates Z: 40 26.277 2.120 0.565 0.449 0.846 0.513 CB 1.579 40 residues pruned to eliminate duplicates Z: 40 28.710 2.155 0.572 0.455 0.949 0.538 CB 1.498 40 residues pruned to eliminate duplicates Z: 26 24.864 2.202 0.561 0.528 0.920 0.520 CB 1.530 26 residues pruned to eliminate duplicates Z: 17 24.035 2.407 0.419 0.527 1.000 0.500 CB 1.713 17 residues pruned to eliminate duplicates Z: 41 20.575 1.909 0.547 0.444 0.900 0.525 CB 1.296 41 residues pruned to eliminate duplicates Z: 33 22.214 2.042 0.467 0.500 0.969 0.562 CB 1.353 33 residues pruned to eliminate duplicates Z: 32 25.617 2.234 0.445 0.464 0.968 0.548 CB 1.527 32 residues pruned to eliminate duplicates Z: 32 23.525 2.096 0.330 0.486 1.000 0.516 CB 1.538 32 residues pruned to eliminate duplicates Z: 41 26.180 2.119 0.495 0.484 0.900 0.525 CB 1.476 41 residues pruned to eliminate duplicates Z: 34 20.852 2.041 0.427 0.467 0.970 0.515 CB 1.329 34 residues pruned to eliminate duplicates Z: 31 20.529 2.091 0.416 0.486 0.900 0.500 CB 1.425 31 residues pruned to eliminate duplicates Z: 28 23.648 2.115 0.477 0.538 1.000 0.444 CB 1.404 28 residues pruned to eliminate duplicates Z: 31 31.362 2.296 0.697 0.499 0.967 0.700 CB 1.522 31 residues pruned to eliminate duplicates Z: 41 26.946 2.118 0.559 0.489 0.900 0.650 CB 1.450 41 residues pruned to eliminate duplicates Z: 40 25.148 2.081 0.559 0.440 0.949 0.487 CB 1.392 40 residues pruned to eliminate duplicates Z: 17 27.254 2.296 0.692 0.517 1.000 0.688 CB 1.725 17 residues pruned to eliminate duplicates Z: 10 6.849 1.525 0.741 0.422 0.778 0.333 CA 1.199 10 residues pruned to eliminate duplicates Z: 40 31.427 2.146 0.631 0.516 0.949 0.667 CB 1.492 40 residues pruned to eliminate duplicates Z: 18 29.579 2.345 0.842 0.588 0.882 0.765 CB 1.730 18 residues pruned to eliminate duplicates Z: 12 20.884 2.268 1.039 0.436 0.909 0.727 CB 1.600 12 residues pruned to eliminate duplicates Z: 40 25.511 2.081 0.553 0.451 0.897 0.564 CB 1.481 40 residues pruned to eliminate duplicates Z: 50 37.164 2.087 0.788 0.546 0.918 0.673 CB 1.481 50 residues pruned to eliminate duplicates Z: 6 8.155 1.659 1.067 0.374 1.000 0.600 CA 1.217 6 residues pruned to eliminate duplicates Z: 11 8.224 1.880 0.567 0.432 0.800 0.600 CB 1.184 11 residues pruned to eliminate duplicates Z: 22 24.992 2.006 0.756 0.571 1.000 0.762 CA 1.446 22 residues pruned to eliminate duplicates Z: 21 31.621 2.004 1.043 0.640 1.000 0.800 CA 1.515 21 residues pruned to eliminate duplicates Z: 23 25.669 1.989 0.933 0.591 0.864 0.727 CB 1.510 23 residues pruned to eliminate duplicates Z: 22 32.145 2.010 0.963 0.664 1.000 0.714 CA 1.527 22 residues pruned to eliminate duplicates 6 1.842 1.213 0.875 0.296 0.600 0.400 N 0.759 ? Z: 6 3.456 1.514 0.616 0.304 1.000 0.400 CA 0.786 6 residues pruned to eliminate duplicates Z: 23 26.879 1.983 1.041 0.585 0.864 0.727 CB 1.511 23 residues pruned to eliminate duplicates Z: 24 26.361 1.963 1.055 0.572 0.870 0.652 CB 1.462 24 residues pruned to eliminate duplicates Z: 33 36.030 2.124 0.781 0.520 1.000 0.500 CB 1.651 32 residues pruned to eliminate duplicates Z: 6 3.417 1.762 0.453 0.530 0.600 0.400 CA 0.966 6 residues pruned to eliminate duplicates Z: 34 29.194 2.073 0.694 0.510 0.909 0.576 CB 1.576 34 residues pruned to eliminate duplicates Z: 31 31.655 2.157 0.761 0.495 0.900 0.633 CB 1.699 31 residues pruned to eliminate duplicates Z: 34 29.201 2.070 0.661 0.502 0.909 0.545 CB 1.623 34 residues pruned to eliminate duplicates Z: 24 25.733 2.144 0.562 0.575 0.870 0.652 CB 1.713 24 residues pruned to eliminate duplicates Z: 33 28.445 2.100 0.562 0.502 0.938 0.531 CB 1.632 33 residues pruned to eliminate duplicates Z: 24 27.046 2.138 0.595 0.528 0.957 0.565 CB 1.681 24 residues pruned to eliminate duplicates Z: 32 36.537 2.174 0.763 0.536 0.968 0.677 CB 1.708 32 residues pruned to eliminate duplicates Z: 13 19.463 2.128 0.629 0.474 1.000 0.583 CB 1.664 13 residues pruned to eliminate duplicates Z: 33 32.355 2.135 0.751 0.481 0.938 0.562 CB 1.663 33 residues pruned to eliminate duplicates Z: 25 24.290 2.133 0.502 0.590 0.833 0.667 CB 1.703 25 residues pruned to eliminate duplicates Z: 32 29.484 2.136 0.629 0.485 0.935 0.613 CB 1.652 32 residues pruned to eliminate duplicates Z: 16 34.767 2.296 1.030 0.532 1.000 0.733 CB 1.865 16 residues pruned to eliminate duplicates Z: 16 31.795 2.272 0.983 0.487 1.000 0.733 CB 1.847 16 residues pruned to eliminate duplicates Z: 33 33.190 2.133 0.712 0.506 0.969 0.750 CB 1.649 33 residues pruned to eliminate duplicates Z: 34 30.740 2.089 0.720 0.487 0.939 0.667 CB 1.605 34 residues pruned to eliminate duplicates Z: 17 26.516 2.181 1.013 0.482 0.938 0.750 CB 1.640 17 residues pruned to eliminate duplicates Z: 13 22.015 2.144 1.102 0.463 0.917 0.583 CB 1.598 13 residues pruned to eliminate duplicates Z: 32 32.444 2.099 0.758 0.546 0.968 0.613 CB 1.560 32 residues pruned to eliminate duplicates Z: 14 23.602 2.084 1.179 0.400 1.000 0.615 CA 1.602 14 residues pruned to eliminate duplicates Z: 13 21.786 2.146 1.136 0.455 0.917 0.667 CB 1.568 13 residues pruned to eliminate duplicates Z: 33 36.110 2.109 0.870 0.553 0.938 0.656 CB 1.639 34 residues pruned to eliminate duplicates Z: 21 26.337 2.084 0.533 0.765 0.900 0.700 CA 1.619 21 residues pruned to eliminate duplicates Z: 46 52.653 2.296 0.877 0.629 0.933 0.689 CB 1.729 46 residues pruned to eliminate duplicates Z: 45 55.022 2.311 0.909 0.651 0.932 0.682 CB 1.754 45 residues pruned to eliminate duplicates Z: 44 53.099 2.308 0.964 0.622 0.907 0.651 CB 1.754 44 residues pruned to eliminate duplicates Z: 165 80.228 2.196 0.805 0.552 0.939 0.695 CB 1.600 165 residues pruned to eliminate duplicates Z: 47 47.215 2.273 0.873 0.582 0.913 0.630 CB 1.655 47 residues pruned to eliminate duplicates Z: 47 54.152 2.285 0.858 0.617 0.978 0.630 CA 1.721 47 residues pruned to eliminate duplicates Z: 53 48.758 2.230 0.901 0.561 0.885 0.692 CA 1.700 53 residues pruned to eliminate duplicates Z: 145 69.357 2.168 0.805 0.548 0.903 0.625 CB 1.561 145 residues pruned to eliminate duplicates Z: 81 73.453 2.293 0.992 0.589 0.963 0.713 CB 1.716 81 residues pruned to eliminate duplicates Z: 99 73.201 2.281 0.943 0.574 0.939 0.755 CB 1.656 99 residues pruned to eliminate duplicates Z: 50 48.041 2.252 0.847 0.596 0.918 0.673 CB 1.640 50 residues pruned to eliminate duplicates Z: 50 52.543 2.286 0.889 0.598 0.939 0.653 CB 1.687 50 residues pruned to eliminate duplicates Z: 46 60.455 2.293 1.016 0.639 0.978 0.689 CA 1.750 46 residues pruned to eliminate duplicates Z: 78 53.575 2.188 0.840 0.557 0.909 0.675 CB 1.578 78 residues pruned to eliminate duplicates Z: 83 69.339 2.279 0.930 0.571 0.963 0.695 CB 1.686 83 residues pruned to eliminate duplicates Z: 45 56.623 2.308 0.958 0.637 0.977 0.659 CB 1.700 45 residues pruned to eliminate duplicates Z: 46 55.291 2.321 0.951 0.618 0.933 0.622 CB 1.744 46 residues pruned to eliminate duplicates Z: 80 67.731 2.292 0.939 0.565 0.937 0.658 CB 1.718 80 residues pruned to eliminate duplicates Z: 83 66.493 2.277 0.895 0.552 0.963 0.732 CB 1.680 83 residues pruned to eliminate duplicates Z: 45 57.286 2.324 0.968 0.652 0.932 0.682 CB 1.758 45 residues pruned to eliminate duplicates Z: 88 61.497 2.222 0.903 0.533 0.908 0.690 CB 1.662 88 residues pruned to eliminate duplicates Z: 49 48.291 2.292 0.899 0.572 0.854 0.646 CB 1.749 49 residues pruned to eliminate duplicates Z: 48 46.607 2.231 0.865 0.574 0.936 0.660 CB 1.625 48 residues pruned to eliminate duplicates Z: 45 51.615 2.312 0.843 0.633 0.932 0.705 CB 1.730 45 residues pruned to eliminate duplicates Z: 83 63.186 2.239 0.904 0.553 0.951 0.707 CB 1.635 83 residues pruned to eliminate duplicates Z: 47 53.082 2.268 0.915 0.616 0.935 0.739 CB 1.727 47 residues pruned to eliminate duplicates Z: 82 72.373 2.285 0.969 0.575 0.975 0.728 CB 1.706 82 residues pruned to eliminate duplicates Z: 49 51.952 2.306 0.838 0.606 0.938 0.625 CB 1.706 49 residues pruned to eliminate duplicates Z: 45 57.550 2.314 0.974 0.641 0.955 0.705 CB 1.743 45 residues pruned to eliminate duplicates Z: 106 73.553 2.230 0.991 0.553 0.933 0.705 CB 1.645 106 residues pruned to eliminate duplicates Z: 46 54.315 2.302 0.864 0.646 0.956 0.622 CB 1.723 46 residues pruned to eliminate duplicates Z: 45 51.129 2.317 0.723 0.624 0.977 0.705 CB 1.758 45 residues pruned to eliminate duplicates Z: 48 50.962 2.247 0.895 0.613 0.936 0.681 CB 1.675 48 residues pruned to eliminate duplicates Z: 45 58.387 2.343 1.030 0.634 0.955 0.773 CB 1.711 45 residues pruned to eliminate duplicates Z: 11 29.267 2.407 1.121 0.551 1.000 0.800 CA 1.724 11 residues pruned to eliminate duplicates Z: 83 69.186 2.263 0.994 0.591 0.939 0.646 CB 1.653 83 residues pruned to eliminate duplicates Z: 46 56.927 2.315 0.958 0.651 0.933 0.778 CB 1.743 46 residues pruned to eliminate duplicates Z: 61 44.280 2.213 0.846 0.545 0.900 0.633 CB 1.488 61 residues pruned to eliminate duplicates Z: 13 20.064 2.267 0.700 0.569 0.833 0.667 CB 1.688 13 residues pruned to eliminate duplicates Z: 133 78.773 2.225 0.873 0.608 0.947 0.697 CB 1.568 133 residues pruned to eliminate duplicates Z: 129 80.836 2.245 0.875 0.610 0.961 0.664 CB 1.591 129 residues pruned to eliminate duplicates Z: 71 61.858 2.263 0.866 0.611 0.971 0.671 CB 1.622 71 residues pruned to eliminate duplicates Z: 99 70.796 2.254 0.913 0.608 0.949 0.786 CB 1.578 99 residues pruned to eliminate duplicates Z: 48 50.697 2.264 0.999 0.549 0.957 0.702 CB 1.626 48 residues pruned to eliminate duplicates Z: 90 60.522 2.220 0.878 0.553 0.933 0.629 CB 1.566 90 residues pruned to eliminate duplicates Z: 98 63.001 2.224 0.825 0.569 0.938 0.722 CB 1.572 98 residues pruned to eliminate duplicates Z: 161 87.926 2.216 0.874 0.599 0.944 0.675 CB 1.614 161 residues pruned to eliminate duplicates Z: 39 43.198 2.220 1.027 0.511 0.974 0.632 CB 1.583 39 residues pruned to eliminate duplicates Z: 88 55.969 2.193 0.751 0.566 0.943 0.701 CB 1.555 88 residues pruned to eliminate duplicates Z: 84 49.461 2.175 0.792 0.554 0.892 0.614 CB 1.482 84 residues pruned to eliminate duplicates Z: 36 41.400 2.271 1.046 0.509 0.914 0.629 CB 1.632 36 residues pruned to eliminate duplicates Z: 163 77.576 2.166 0.869 0.550 0.926 0.685 CB 1.549 163 residues pruned to eliminate duplicates Z: 82 66.461 2.256 0.925 0.574 0.951 0.704 CB 1.666 82 residues pruned to eliminate duplicates Z: 82 69.935 2.281 0.970 0.570 0.951 0.704 CB 1.700 82 residues pruned to eliminate duplicates Z: 37 41.899 2.247 0.931 0.519 0.944 0.694 CB 1.672 37 residues pruned to eliminate duplicates Z: 87 60.665 2.212 0.898 0.578 0.930 0.640 CB 1.554 87 residues pruned to eliminate duplicates Z: 32 42.662 2.265 1.219 0.539 0.871 0.677 CB 1.685 32 residues pruned to eliminate duplicates Z: 83 61.907 2.213 0.878 0.582 0.951 0.707 CB 1.598 83 residues pruned to eliminate duplicates Z: 38 35.937 2.167 0.994 0.476 0.892 0.622 CB 1.570 38 residues pruned to eliminate duplicates Z: 83 62.465 2.235 0.977 0.559 0.927 0.659 CB 1.591 83 residues pruned to eliminate duplicates Z: 86 58.479 2.220 0.888 0.552 0.941 0.647 CB 1.528 86 residues pruned to eliminate duplicates Z: 84 57.215 2.196 0.870 0.586 0.904 0.627 CB 1.559 84 residues pruned to eliminate duplicates Z: 49 46.085 2.256 0.884 0.514 0.979 0.750 CB 1.575 49 residues pruned to eliminate duplicates Z: 32 45.748 2.254 1.088 0.546 1.000 0.774 CB 1.670 32 residues pruned to eliminate duplicates Z: 84 58.229 2.194 0.839 0.597 0.928 0.675 CB 1.557 84 residues pruned to eliminate duplicates Z: 81 58.251 2.225 0.845 0.595 0.925 0.725 CB 1.566 81 residues pruned to eliminate duplicates Z: 90 60.686 2.228 0.819 0.560 0.933 0.663 CB 1.606 90 residues pruned to eliminate duplicates Z: 81 66.757 2.288 0.944 0.574 0.950 0.675 CB 1.645 81 residues pruned to eliminate duplicates Z: 88 54.062 2.163 0.830 0.558 0.920 0.655 CB 1.504 88 residues pruned to eliminate duplicates Z: 88 60.518 2.215 0.821 0.588 0.931 0.690 CB 1.588 88 residues pruned to eliminate duplicates Z: 57 39.595 2.121 0.962 0.484 0.911 0.643 CB 1.419 57 residues pruned to eliminate duplicates Z: 37 39.041 2.246 0.943 0.504 0.944 0.639 CB 1.572 37 residues pruned to eliminate duplicates Z: 40 37.566 2.101 0.986 0.501 0.949 0.667 CB 1.519 40 residues pruned to eliminate duplicates Z: 36 36.698 2.196 1.132 0.495 0.829 0.686 CB 1.607 36 residues pruned to eliminate duplicates Z: 48 46.206 2.228 0.951 0.531 0.936 0.681 CB 1.605 48 residues pruned to eliminate duplicates Z: 39 36.986 2.203 1.020 0.482 0.921 0.658 CB 1.491 39 residues pruned to eliminate duplicates Z: 57 47.692 2.186 0.975 0.523 0.929 0.661 CB 1.554 57 residues pruned to eliminate duplicates Z: 94 72.628 2.220 0.956 0.593 0.957 0.677 CB 1.657 94 residues pruned to eliminate duplicates Z: 133 77.955 2.210 0.929 0.600 0.909 0.697 CB 1.591 133 residues pruned to eliminate duplicates Z: 149 84.262 2.218 0.937 0.602 0.919 0.703 CB 1.592 149 residues pruned to eliminate duplicates Z: 81 62.888 2.222 0.905 0.600 0.950 0.738 CB 1.589 81 residues pruned to eliminate duplicates Z: 126 76.811 2.193 0.922 0.562 0.960 0.720 CB 1.598 126 residues pruned to eliminate duplicates Z: 88 52.067 2.174 0.811 0.549 0.897 0.667 CB 1.507 88 residues pruned to eliminate duplicates Z: 76 55.122 2.192 0.870 0.583 0.920 0.667 CB 1.558 76 residues pruned to eliminate duplicates Z: 81 59.455 2.205 0.915 0.580 0.950 0.650 CB 1.535 81 residues pruned to eliminate duplicates Z: 86 55.867 2.175 0.829 0.565 0.929 0.647 CB 1.538 86 residues pruned to eliminate duplicates Z: 57 44.117 2.207 0.780 0.583 0.911 0.714 CB 1.522 57 residues pruned to eliminate duplicates Z: 86 64.261 2.220 0.869 0.603 0.976 0.671 CB 1.560 86 residues pruned to eliminate duplicates Z: 83 59.121 2.216 0.891 0.563 0.963 0.683 CB 1.522 83 residues pruned to eliminate duplicates Z: 47 34.173 2.125 0.597 0.597 0.913 0.609 CB 1.482 47 residues pruned to eliminate duplicates Z: 57 40.039 2.161 0.687 0.543 0.911 0.518 CB 1.545 57 residues pruned to eliminate duplicates Z: 81 54.080 2.201 0.805 0.575 0.925 0.688 CB 1.531 77 residues pruned to eliminate duplicates Z: 7 4.849 1.571 0.649 0.228 0.833 0.667 CA 1.259 7 residues pruned to eliminate duplicates Z: 54 40.040 2.220 0.761 0.550 0.868 0.585 CB 1.544 54 residues pruned to eliminate duplicates Z: 83 58.940 2.247 0.833 0.568 0.951 0.695 CB 1.556 83 residues pruned to eliminate duplicates Z: 46 34.647 2.145 0.685 0.601 0.911 0.644 CB 1.424 46 residues pruned to eliminate duplicates Z: 99 67.219 2.223 0.941 0.556 0.929 0.684 CB 1.604 99 residues pruned to eliminate duplicates Z: 97 62.869 2.235 0.887 0.559 0.917 0.729 CB 1.567 97 residues pruned to eliminate duplicates Z: 88 57.138 2.193 0.931 0.540 0.908 0.644 CB 1.532 88 residues pruned to eliminate duplicates Z: 32 30.209 2.179 0.891 0.570 0.871 0.742 CB 1.413 32 residues pruned to eliminate duplicates Z: 83 59.098 2.206 0.943 0.582 0.902 0.707 CB 1.559 83 residues pruned to eliminate duplicates Z: 82 58.161 2.223 0.917 0.575 0.914 0.654 CB 1.544 82 residues pruned to eliminate duplicates Z: 52 43.086 2.183 0.850 0.574 0.941 0.706 CB 1.479 52 residues pruned to eliminate duplicates Z: 88 53.630 2.193 0.827 0.571 0.897 0.701 CB 1.495 88 residues pruned to eliminate duplicates Z: 77 61.831 2.256 0.905 0.606 0.934 0.737 CB 1.597 77 residues pruned to eliminate duplicates Z: 118 69.258 2.217 0.928 0.546 0.915 0.658 CB 1.566 118 residues pruned to eliminate duplicates Z: 52 35.071 2.064 0.759 0.535 0.902 0.647 CB 1.450 52 residues pruned to eliminate duplicates Z: 83 61.745 2.217 0.999 0.599 0.927 0.744 CB 1.511 81 residues pruned to eliminate duplicates Z: 15 39.345 2.311 1.051 0.883 1.000 0.786 CB 1.605 15 residues pruned to eliminate duplicates Z: 47 37.126 2.139 0.788 0.592 0.913 0.630 CB 1.435 47 residues pruned to eliminate duplicates Z: 47 38.020 2.087 0.797 0.577 0.935 0.609 CB 1.485 48 residues pruned to eliminate duplicates Z: 16 38.720 2.355 0.906 0.769 1.000 0.867 CB 1.756 16 residues pruned to eliminate duplicates Z: 53 26.483 1.991 0.551 0.517 0.827 0.558 CB 1.414 53 residues pruned to eliminate duplicates Z: 89 59.252 2.169 0.927 0.557 0.920 0.716 CB 1.553 87 residues pruned to eliminate duplicates Z: 11 19.514 2.143 0.461 0.878 1.000 0.800 CA 1.430 18 residues pruned to eliminate duplicates Z: 11 20.131 2.141 0.517 0.850 1.000 0.700 CA 1.452 11 residues pruned to eliminate duplicates Z: 132 80.928 2.241 0.931 0.608 0.931 0.687 CB 1.583 132 residues pruned to eliminate duplicates Z: 33 31.739 2.162 0.655 0.662 0.906 0.750 CB 1.488 33 residues pruned to eliminate duplicates Z: 89 54.965 2.158 0.858 0.559 0.920 0.614 CB 1.499 89 residues pruned to eliminate duplicates Z: 28 38.000 2.208 0.741 0.719 0.963 0.741 CB 1.621 28 residues pruned to eliminate duplicates Z: 33 36.100 2.177 0.667 0.657 0.969 0.594 CB 1.569 33 residues pruned to eliminate duplicates Z: 41 35.594 2.169 0.778 0.616 0.875 0.650 CB 1.495 41 residues pruned to eliminate duplicates Z: 167 82.639 2.183 0.839 0.573 0.946 0.687 CB 1.575 167 residues pruned to eliminate duplicates Z: 51 42.095 2.191 0.740 0.608 0.920 0.660 CB 1.532 51 residues pruned to eliminate duplicates Z: 87 61.979 2.189 0.896 0.575 0.965 0.756 CB 1.552 87 residues pruned to eliminate duplicates 347 residues left after pruning, divided into chains as follows: A: 90 B: 66 C: 33 D: 19 E: 68 F: 71 CC for partial structure against native data = 40.27 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.470, Connect. = 0.689 for dens.mod. cycle 1 = 0.300, Contrast = 0.549, Connect. = 0.726 for dens.mod. cycle 2 = 0.300, Contrast = 0.657, Connect. = 0.760 for dens.mod. cycle 3 = 0.300, Contrast = 0.669, Connect. = 0.764 for dens.mod. cycle 4 = 0.300, Contrast = 0.681, Connect. = 0.767 for dens.mod. cycle 5 = 0.300, Contrast = 0.685, Connect. = 0.769 for dens.mod. cycle 6 = 0.300, Contrast = 0.689, Connect. = 0.771 for dens.mod. cycle 7 = 0.300, Contrast = 0.690, Connect. = 0.772 for dens.mod. cycle 8 = 0.300, Contrast = 0.691, Connect. = 0.773 for dens.mod. cycle 9 = 0.300, Contrast = 0.692, Connect. = 0.773 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2852 peaks > 0.5 sigma used to seed fragment search Space for about 535 unique residues taking solvent into account 598 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 42.338 2.317 1.003 0.785 0.941 0.647 CB 1.830 B: 16 32.907 2.408 0.817 0.780 0.867 0.600 CB 1.751 C: 17 46.226 2.449 1.212 0.787 0.875 0.500 CA 1.894 18 residues pruned to eliminate duplicates D: 18 29.092 2.288 0.573 0.784 0.882 0.765 CB 1.729 16 residues pruned to eliminate duplicates E: 16 33.854 2.273 0.886 0.812 0.933 0.733 CA 1.665 17 residues pruned to eliminate duplicates F: 20 39.802 2.183 1.041 0.786 0.947 0.632 CA 1.682 19 residues pruned to eliminate duplicates G: 15 31.273 2.319 0.637 0.894 0.929 0.714 CB 1.702 H: 16 37.121 2.361 0.847 0.817 0.933 0.733 CA 1.788 16 residues pruned to eliminate duplicates I: 19 34.865 2.195 0.836 0.824 0.944 0.722 CA 1.631 19 residues pruned to eliminate duplicates J: 54 41.782 2.233 0.690 0.623 0.925 0.547 CB 1.465 K: 16 28.839 2.261 0.471 0.863 1.000 0.933 CA 1.642 16 residues pruned to eliminate duplicates L: 15 30.324 2.311 0.565 0.887 0.929 0.929 CB 1.740 15 residues pruned to eliminate duplicates M: 18 37.737 2.325 0.867 0.811 0.941 0.647 CA 1.708 19 residues pruned to eliminate duplicates N: 17 24.003 2.147 0.542 0.756 0.875 0.500 CB 1.649 17 residues pruned to eliminate duplicates O: 15 39.447 2.316 0.943 0.895 1.000 0.857 CB 1.680 15 residues pruned to eliminate duplicates P: 17 29.114 2.100 0.677 0.893 1.000 0.938 CB 1.484 17 residues pruned to eliminate duplicates Q: 13 21.382 2.075 0.919 0.497 0.917 0.667 CB 1.696 R: 15 40.090 2.364 0.957 0.807 0.929 0.643 CA 1.908 15 residues pruned to eliminate duplicates S: 15 36.509 2.297 0.824 0.888 1.000 0.929 CB 1.678 15 residues pruned to eliminate duplicates T: 16 35.424 2.371 0.709 0.823 1.000 0.600 CB 1.706 16 residues pruned to eliminate duplicates U: 16 33.919 2.197 0.768 0.905 1.000 0.867 CB 1.605 16 residues pruned to eliminate duplicates V: 16 31.639 2.177 0.608 0.862 1.000 0.533 CA 1.713 16 residues pruned to eliminate duplicates W: 51 44.525 2.230 0.910 0.564 0.860 0.720 CB 1.616 22 residues pruned to eliminate duplicates X: 100 61.092 2.250 0.773 0.585 0.909 0.646 CB 1.561 54 residues pruned to eliminate duplicates Y: 131 75.940 2.251 0.849 0.595 0.915 0.669 CB 1.597 120 residues pruned to eliminate duplicates Z: 15 37.732 2.306 0.813 0.900 1.000 0.929 CB 1.723 15 residues pruned to eliminate duplicates Z: 24 26.444 2.094 0.634 0.574 0.913 0.652 CB 1.643 Z: 87 52.924 2.209 0.705 0.573 0.907 0.698 CB 1.557 87 residues pruned to eliminate duplicates Z: 44 38.171 2.255 0.782 0.534 0.884 0.674 CB 1.586 44 residues pruned to eliminate duplicates Z: 41 22.886 2.103 0.475 0.497 0.875 0.575 CB 1.338 16 residues pruned to eliminate duplicates Z: 18 17.368 2.247 0.457 0.478 0.824 0.647 CB 1.597 18 residues pruned to eliminate duplicates Z: 10 20.465 2.133 0.704 0.903 1.000 0.667 CB 1.337 10 residues pruned to eliminate duplicates Z: 15 41.186 2.321 1.042 0.891 1.000 0.857 CB 1.669 15 residues pruned to eliminate duplicates Z: 17 38.772 2.368 0.810 0.820 0.938 0.562 CA 1.827 17 residues pruned to eliminate duplicates Z: 12 15.871 2.127 0.626 0.533 0.818 0.636 CB 1.637 12 residues pruned to eliminate duplicates Z: 93 71.373 2.250 0.928 0.585 0.946 0.728 CB 1.671 46 residues pruned to eliminate duplicates Z: 39 39.173 2.148 1.031 0.503 0.921 0.579 CB 1.577 39 residues pruned to eliminate duplicates Z: 81 64.909 2.270 0.925 0.582 0.938 0.738 CB 1.638 83 residues pruned to eliminate duplicates Z: 49 54.853 2.266 0.946 0.600 0.958 0.667 CB 1.703 46 residues pruned to eliminate duplicates Z: 82 59.393 2.264 0.762 0.596 0.938 0.593 CB 1.608 82 residues pruned to eliminate duplicates Z: 13 21.066 2.127 0.746 0.438 1.000 0.583 CB 1.746 Z: 86 64.448 2.269 0.848 0.537 0.941 0.694 CB 1.709 86 residues pruned to eliminate duplicates Z: 19 23.970 2.130 0.483 0.746 0.889 0.611 CA 1.615 19 residues pruned to eliminate duplicates Z: 15 32.209 2.219 0.708 0.891 1.000 0.643 CB 1.632 15 residues pruned to eliminate duplicates Z: 16 33.904 2.252 0.755 0.859 1.000 0.733 CA 1.629 16 residues pruned to eliminate duplicates Z: 17 23.204 2.198 0.388 0.807 0.938 0.812 CA 1.552 17 residues pruned to eliminate duplicates Z: 53 44.438 2.123 1.046 0.546 0.923 0.635 CB 1.470 42 residues pruned to eliminate duplicates Z: 8 4.808 1.808 0.454 0.202 0.857 0.429 C 1.149 8 residues pruned to eliminate duplicates Z: 33 17.018 1.783 0.510 0.447 0.906 0.625 CB 1.302 23 residues pruned to eliminate duplicates Z: 16 33.528 2.226 0.780 0.850 1.000 0.667 CA 1.617 16 residues pruned to eliminate duplicates Z: 16 37.954 2.184 1.027 0.867 1.000 0.533 CB 1.620 16 residues pruned to eliminate duplicates Z: 14 34.041 2.417 0.505 0.875 1.000 0.692 CA 1.887 14 residues pruned to eliminate duplicates Z: 50 40.657 2.202 0.854 0.537 0.939 0.694 CB 1.462 50 residues pruned to eliminate duplicates Z: 32 29.854 2.122 0.631 0.504 0.903 0.484 CB 1.708 37 residues pruned to eliminate duplicates Z: 33 28.661 2.134 0.477 0.525 0.938 0.656 CB 1.673 32 residues pruned to eliminate duplicates Z: 6 11.117 2.101 0.343 0.784 0.800 0.800 CA 1.716 6 residues pruned to eliminate duplicates Z: 16 37.513 2.403 0.698 0.851 1.000 0.800 CB 1.757 16 residues pruned to eliminate duplicates Z: 8 8.531 1.841 0.374 0.803 0.714 0.571 CA 1.369 Z: 7 11.366 1.965 0.456 0.804 0.833 0.667 CA 1.492 7 residues pruned to eliminate duplicates Z: 20 25.746 2.138 0.653 0.782 0.842 0.737 CA 1.548 20 residues pruned to eliminate duplicates Z: 25 28.341 2.064 0.580 0.591 1.000 0.500 CB 1.625 25 residues pruned to eliminate duplicates Z: 26 23.073 2.034 0.446 0.575 0.920 0.600 CB 1.587 26 residues pruned to eliminate duplicates Z: 10 19.172 2.133 0.429 0.879 1.000 0.889 CB 1.521 10 residues pruned to eliminate duplicates Z: 11 18.297 2.129 0.603 0.819 0.900 0.600 CA 1.428 8 residues pruned to eliminate duplicates Z: 33 37.214 2.123 0.771 0.568 0.969 0.531 CB 1.691 33 residues pruned to eliminate duplicates Z: 16 30.538 2.202 0.685 0.881 0.933 0.800 CB 1.648 16 residues pruned to eliminate duplicates Z: 22 26.605 2.022 0.753 0.633 1.000 0.667 CB 1.445 26 residues pruned to eliminate duplicates Z: 16 39.951 2.428 0.884 0.844 0.933 0.733 CA 1.797 16 residues pruned to eliminate duplicates Z: 17 12.706 1.992 0.601 0.412 0.750 0.562 CA 1.456 17 residues pruned to eliminate duplicates Z: 17 40.985 2.296 0.982 0.866 0.938 0.750 CB 1.757 17 residues pruned to eliminate duplicates Z: 36 28.447 2.201 0.678 0.530 0.886 0.600 CB 1.428 36 residues pruned to eliminate duplicates Z: 14 35.374 2.436 0.839 0.822 0.923 0.769 CB 1.795 14 residues pruned to eliminate duplicates Z: 89 52.093 2.208 0.708 0.576 0.886 0.614 CB 1.543 89 residues pruned to eliminate duplicates Z: 32 51.651 2.387 0.906 0.695 0.935 0.645 CB 1.824 33 residues pruned to eliminate duplicates Z: 6 3.064 1.508 -0.351 0.771 1.000 0.400 CA 1.102 Z: 19 39.944 2.165 1.133 0.771 0.889 0.722 CB 1.805 19 residues pruned to eliminate duplicates Z: 17 21.160 2.214 0.911 0.413 0.875 0.500 CB 1.566 24 residues pruned to eliminate duplicates Z: 16 31.460 2.248 0.516 0.851 1.000 0.667 CA 1.765 16 residues pruned to eliminate duplicates Z: 16 33.520 2.381 0.624 0.847 0.933 0.867 CB 1.781 16 residues pruned to eliminate duplicates Z: 18 43.581 2.340 0.933 0.827 1.000 0.647 CA 1.761 18 residues pruned to eliminate duplicates Z: 37 39.077 2.125 0.823 0.643 0.944 0.694 CB 1.558 37 residues pruned to eliminate duplicates Z: 90 46.107 2.153 0.624 0.548 0.933 0.607 CB 1.430 90 residues pruned to eliminate duplicates Z: 15 16.230 2.171 0.751 0.462 0.786 0.643 CB 1.510 15 residues pruned to eliminate duplicates Z: 36 36.968 2.175 0.973 0.521 0.914 0.743 CB 1.559 36 residues pruned to eliminate duplicates Z: 16 26.506 2.251 0.736 0.506 1.000 0.600 CB 1.740 16 residues pruned to eliminate duplicates Z: 11 14.443 2.119 0.099 0.909 1.000 0.900 CA 1.392 11 residues pruned to eliminate duplicates Z: 16 24.761 2.242 0.496 0.860 0.867 0.733 CA 1.617 16 residues pruned to eliminate duplicates Z: 82 61.285 2.276 0.818 0.605 0.938 0.667 CB 1.588 82 residues pruned to eliminate duplicates Z: 20 32.069 2.135 0.961 0.809 0.842 0.579 CA 1.595 20 residues pruned to eliminate duplicates Z: 99 64.772 2.249 0.873 0.568 0.929 0.663 CB 1.567 99 residues pruned to eliminate duplicates Z: 18 35.270 2.292 0.864 0.759 0.882 0.706 CB 1.803 18 residues pruned to eliminate duplicates Z: 29 22.918 2.120 0.554 0.596 0.929 0.643 CB 1.291 29 residues pruned to eliminate duplicates Z: 16 34.332 2.266 0.773 0.836 1.000 0.667 CA 1.652 16 residues pruned to eliminate duplicates Z: 10 13.886 2.099 0.147 0.906 1.000 0.889 CB 1.367 10 residues pruned to eliminate duplicates Z: 45 63.020 2.345 1.085 0.636 0.955 0.705 CB 1.792 45 residues pruned to eliminate duplicates Z: 66 50.487 2.190 0.969 0.546 0.908 0.723 CB 1.530 70 residues pruned to eliminate duplicates Z: 59 53.567 2.310 0.968 0.530 0.914 0.603 CB 1.644 59 residues pruned to eliminate duplicates Z: 15 31.778 2.288 0.706 0.880 1.000 0.643 CB 1.577 15 residues pruned to eliminate duplicates Z: 15 32.460 2.330 0.700 0.874 0.929 0.714 CA 1.717 15 residues pruned to eliminate duplicates Z: 24 24.947 1.956 0.855 0.627 0.870 0.652 CB 1.463 Z: 24 17.961 2.165 0.365 0.503 0.870 0.565 CB 1.452 24 residues pruned to eliminate duplicates Z: 11 15.715 2.100 0.608 0.867 0.900 0.600 CB 1.196 11 residues pruned to eliminate duplicates Z: 11 15.820 2.092 0.664 0.870 0.900 0.600 CB 1.166 11 residues pruned to eliminate duplicates Z: 17 29.750 2.089 0.637 0.888 1.000 0.875 CB 1.566 17 residues pruned to eliminate duplicates Z: 84 57.275 2.203 0.823 0.565 0.940 0.602 CB 1.564 84 residues pruned to eliminate duplicates Z: 46 62.896 2.368 1.097 0.637 0.956 0.644 CB 1.738 46 residues pruned to eliminate duplicates Z: 52 44.840 2.263 0.916 0.567 0.902 0.686 CB 1.505 52 residues pruned to eliminate duplicates Z: 132 83.939 2.296 0.917 0.594 0.931 0.649 CB 1.635 132 residues pruned to eliminate duplicates Z: 6 3.813 1.829 -0.352 0.765 1.000 0.600 CB 1.136 6 residues pruned to eliminate duplicates Z: 22 26.039 1.990 0.929 0.669 0.905 0.810 CB 1.399 23 residues pruned to eliminate duplicates Z: 12 8.657 1.943 0.820 0.266 0.636 0.455 CA 1.515 12 residues pruned to eliminate duplicates Z: 16 29.479 2.185 0.654 0.892 1.000 0.800 CB 1.513 16 residues pruned to eliminate duplicates Z: 15 32.882 2.373 0.993 0.634 0.929 0.786 CB 1.764 15 residues pruned to eliminate duplicates Z: 32 31.784 2.139 0.655 0.535 0.935 0.677 CB 1.666 32 residues pruned to eliminate duplicates Z: 90 54.116 2.199 0.786 0.580 0.876 0.618 CB 1.544 90 residues pruned to eliminate duplicates Z: 38 36.137 2.213 0.727 0.496 0.946 0.595 CB 1.649 38 residues pruned to eliminate duplicates Z: 15 31.574 2.268 0.569 0.854 1.000 0.714 CA 1.752 15 residues pruned to eliminate duplicates Z: 11 12.724 2.081 0.373 0.860 0.900 0.700 CB 1.150 11 residues pruned to eliminate duplicates Z: 83 66.118 2.251 0.971 0.587 0.927 0.683 CB 1.632 83 residues pruned to eliminate duplicates Z: 14 16.783 2.123 0.754 0.356 0.846 0.538 CA 1.725 14 residues pruned to eliminate duplicates Z: 80 70.045 2.323 1.008 0.573 0.911 0.658 CB 1.727 80 residues pruned to eliminate duplicates Z: 13 19.518 1.914 0.631 0.833 0.917 0.750 CB 1.478 13 residues pruned to eliminate duplicates Z: 32 34.372 2.168 0.676 0.523 0.968 0.613 CB 1.716 32 residues pruned to eliminate duplicates Z: 93 68.404 2.277 0.901 0.579 0.946 0.717 CB 1.615 93 residues pruned to eliminate duplicates Z: 24 26.589 2.257 0.627 0.496 0.957 0.739 CB 1.585 24 residues pruned to eliminate duplicates Z: 11 10.256 1.906 -0.008 0.870 0.900 0.900 CB 1.391 11 residues pruned to eliminate duplicates Z: 86 60.068 2.214 0.804 0.604 0.941 0.694 CB 1.570 86 residues pruned to eliminate duplicates Z: 14 15.503 2.053 0.713 0.372 0.923 0.538 CB 1.519 14 residues pruned to eliminate duplicates Z: 11 18.115 2.178 0.586 0.851 0.900 0.700 CA 1.365 11 residues pruned to eliminate duplicates Z: 88 56.290 2.185 0.875 0.556 0.931 0.690 CB 1.498 88 residues pruned to eliminate duplicates Z: 48 35.372 2.076 0.722 0.616 0.936 0.681 CB 1.381 48 residues pruned to eliminate duplicates Z: 49 59.486 2.346 1.049 0.619 0.896 0.688 CB 1.782 49 residues pruned to eliminate duplicates Z: 33 21.269 1.963 0.496 0.474 0.875 0.500 CB 1.502 33 residues pruned to eliminate duplicates Z: 45 64.793 2.366 1.141 0.634 0.955 0.636 CB 1.782 45 residues pruned to eliminate duplicates Z: 9 14.019 2.242 0.918 0.448 0.750 0.625 CA 1.622 9 residues pruned to eliminate duplicates Z: 36 22.225 2.024 0.486 0.535 0.914 0.514 CB 1.319 36 residues pruned to eliminate duplicates Z: 87 49.171 2.206 0.719 0.567 0.907 0.628 CB 1.446 87 residues pruned to eliminate duplicates Z: 26 23.786 2.060 0.529 0.520 0.920 0.520 CB 1.609 26 residues pruned to eliminate duplicates Z: 18 39.931 2.273 1.095 0.820 0.882 0.588 CA 1.747 18 residues pruned to eliminate duplicates Z: 21 24.106 2.230 0.519 0.430 0.950 0.650 CB 1.801 21 residues pruned to eliminate duplicates Z: 28 26.107 2.042 0.555 0.520 0.926 0.444 CB 1.677 28 residues pruned to eliminate duplicates Z: 11 23.888 2.111 1.165 0.497 1.000 0.700 CB 1.657 11 residues pruned to eliminate duplicates Z: 73 53.629 2.254 0.722 0.560 0.931 0.778 CB 1.651 73 residues pruned to eliminate duplicates Z: 27 13.370 1.930 0.258 0.490 0.846 0.500 CB 1.289 27 residues pruned to eliminate duplicates Z: 11 18.092 2.169 0.379 0.868 1.000 0.700 CA 1.398 11 residues pruned to eliminate duplicates Z: 35 33.476 2.220 0.710 0.672 0.853 0.618 CB 1.513 35 residues pruned to eliminate duplicates Z: 10 19.723 2.063 0.467 0.865 1.000 0.889 CA 1.592 10 residues pruned to eliminate duplicates Z: 13 19.841 2.204 0.693 0.500 0.917 0.833 CA 1.674 13 residues pruned to eliminate duplicates Z: 7 4.430 1.500 -0.030 0.777 0.833 0.667 CA 1.167 Z: 19 35.024 2.202 0.930 0.779 0.889 0.722 CA 1.709 19 residues pruned to eliminate duplicates Z: 9 8.506 1.972 0.521 0.326 0.875 0.500 CA 1.386 9 residues pruned to eliminate duplicates Z: 67 41.034 2.133 0.629 0.566 0.909 0.606 CB 1.500 67 residues pruned to eliminate duplicates Z: 24 23.996 1.966 0.820 0.600 0.870 0.696 CB 1.462 23 residues pruned to eliminate duplicates Z: 89 57.094 2.212 0.779 0.574 0.920 0.659 CB 1.565 89 residues pruned to eliminate duplicates Z: 22 27.832 2.018 0.962 0.666 0.905 0.857 CA 1.454 23 residues pruned to eliminate duplicates Z: 18 20.383 2.022 0.533 0.533 1.000 0.353 CA 1.544 18 residues pruned to eliminate duplicates Z: 90 53.674 2.181 0.730 0.573 0.910 0.640 CB 1.545 90 residues pruned to eliminate duplicates Z: 89 60.422 2.175 0.888 0.587 0.955 0.739 CB 1.512 88 residues pruned to eliminate duplicates Z: 11 15.982 1.859 0.813 0.874 0.900 0.600 CB 1.213 11 residues pruned to eliminate duplicates Z: 40 26.516 2.085 0.577 0.482 0.923 0.641 CB 1.426 40 residues pruned to eliminate duplicates Z: 21 27.930 2.033 0.912 0.634 0.950 0.750 CA 1.492 22 residues pruned to eliminate duplicates Z: 12 11.180 1.799 0.270 0.852 0.909 0.727 CB 1.201 12 residues pruned to eliminate duplicates Z: 11 19.731 1.935 0.646 0.877 1.000 0.900 CB 1.423 11 residues pruned to eliminate duplicates Z: 47 54.054 2.239 0.984 0.614 0.935 0.761 CB 1.723 47 residues pruned to eliminate duplicates Z: 6 4.694 2.063 0.248 0.265 1.000 0.200 CB 1.066 6 residues pruned to eliminate duplicates Z: 15 29.683 2.389 0.553 0.790 0.929 0.786 CB 1.786 15 residues pruned to eliminate duplicates Z: 12 14.533 1.958 0.314 0.838 0.909 0.909 CB 1.400 12 residues pruned to eliminate duplicates Z: 99 62.893 2.235 0.847 0.564 0.929 0.684 CB 1.557 99 residues pruned to eliminate duplicates Z: 56 41.902 2.140 0.907 0.509 0.927 0.764 CB 1.479 56 residues pruned to eliminate duplicates Z: 82 70.636 2.272 0.964 0.594 0.951 0.753 CB 1.690 82 residues pruned to eliminate duplicates Z: 40 24.673 2.114 0.442 0.476 0.949 0.564 CB 1.400 40 residues pruned to eliminate duplicates Z: 92 75.261 2.261 0.977 0.606 0.956 0.714 CB 1.669 92 residues pruned to eliminate duplicates Z: 32 27.470 2.139 0.582 0.486 0.871 0.645 CB 1.698 32 residues pruned to eliminate duplicates Z: 6 4.508 1.757 -0.048 0.709 0.800 0.800 CA 1.245 6 residues pruned to eliminate duplicates Z: 11 24.620 2.179 1.084 0.466 1.000 0.700 CB 1.774 11 residues pruned to eliminate duplicates Z: 10 8.027 1.740 0.440 0.631 0.778 0.556 CA 1.214 10 residues pruned to eliminate duplicates Z: 34 50.271 2.287 0.906 0.670 0.970 0.667 CB 1.770 34 residues pruned to eliminate duplicates Z: 83 63.998 2.245 0.896 0.590 0.963 0.707 CB 1.581 83 residues pruned to eliminate duplicates Z: 76 57.426 2.241 0.777 0.624 0.947 0.667 CB 1.564 76 residues pruned to eliminate duplicates Z: 105 60.976 2.206 0.768 0.539 0.933 0.683 CB 1.583 105 residues pruned to eliminate duplicates Z: 22 28.711 1.988 0.974 0.695 0.905 0.762 CB 1.477 22 residues pruned to eliminate duplicates Z: 13 11.779 1.986 0.034 0.727 0.917 0.750 CB 1.472 13 residues pruned to eliminate duplicates Z: 7 10.034 1.880 0.738 0.714 1.000 0.667 CA 1.033 7 residues pruned to eliminate duplicates Z: 40 48.219 2.276 0.946 0.550 0.974 0.744 CB 1.704 40 residues pruned to eliminate duplicates Z: 20 22.584 2.112 0.587 0.733 0.842 0.632 CA 1.489 20 residues pruned to eliminate duplicates Z: 22 18.888 2.114 0.870 0.324 0.810 0.571 CB 1.564 22 residues pruned to eliminate duplicates Z: 47 55.589 2.322 0.969 0.639 0.913 0.739 CB 1.723 47 residues pruned to eliminate duplicates Z: 83 61.263 2.248 0.767 0.559 0.963 0.720 CB 1.670 83 residues pruned to eliminate duplicates Z: 11 17.245 2.157 0.462 0.868 0.900 0.600 CA 1.405 11 residues pruned to eliminate duplicates Z: 50 47.092 2.263 0.861 0.526 0.918 0.694 CB 1.695 50 residues pruned to eliminate duplicates Z: 15 35.179 2.247 0.908 0.904 1.000 0.857 CB 1.561 15 residues pruned to eliminate duplicates Z: 15 28.758 2.260 0.441 0.856 1.000 0.714 CA 1.741 15 residues pruned to eliminate duplicates Z: 46 45.674 2.261 0.932 0.589 0.956 0.778 CB 1.498 46 residues pruned to eliminate duplicates Z: 43 47.594 2.262 0.986 0.587 0.952 0.667 CB 1.579 43 residues pruned to eliminate duplicates Z: 11 19.499 2.010 0.833 0.908 0.900 0.700 CB 1.321 11 residues pruned to eliminate duplicates Z: 17 27.625 2.176 0.958 0.548 0.938 0.812 CB 1.649 17 residues pruned to eliminate duplicates Z: 23 26.167 1.939 0.989 0.646 0.909 0.818 CA 1.388 23 residues pruned to eliminate duplicates Z: 97 65.053 2.188 0.877 0.598 0.938 0.656 CB 1.570 97 residues pruned to eliminate duplicates Z: 6 6.715 2.357 0.107 0.401 0.800 0.600 CB 1.595 6 residues pruned to eliminate duplicates Z: 11 19.425 1.977 0.712 0.880 1.000 0.600 CB 1.315 11 residues pruned to eliminate duplicates Z: 16 32.053 2.247 0.548 0.881 1.000 0.800 CA 1.724 16 residues pruned to eliminate duplicates Z: 19 12.056 1.906 0.733 0.355 0.833 0.556 CB 1.208 19 residues pruned to eliminate duplicates Z: 16 28.622 2.335 0.574 0.860 0.867 0.667 CB 1.706 16 residues pruned to eliminate duplicates Z: 39 29.264 2.049 0.929 0.486 0.842 0.605 CB 1.446 39 residues pruned to eliminate duplicates Z: 6 11.428 2.078 0.119 0.821 1.000 0.800 C 1.663 6 residues pruned to eliminate duplicates Z: 33 30.754 2.113 0.601 0.506 0.938 0.469 CB 1.705 33 residues pruned to eliminate duplicates Z: 23 27.492 1.990 1.018 0.626 0.909 0.727 CB 1.426 23 residues pruned to eliminate duplicates Z: 8 5.419 1.775 0.710 0.553 0.714 0.714 CB 0.897 8 residues pruned to eliminate duplicates Z: 11 18.347 2.126 0.623 0.649 0.900 0.800 CB 1.627 11 residues pruned to eliminate duplicates Z: 83 65.717 2.236 0.929 0.578 0.939 0.707 CB 1.662 83 residues pruned to eliminate duplicates Z: 11 13.436 2.055 0.504 0.848 0.900 0.900 CB 1.133 11 residues pruned to eliminate duplicates Z: 18 42.119 2.334 1.105 0.798 0.882 0.588 CA 1.815 20 residues pruned to eliminate duplicates Z: 7 8.557 1.966 0.273 0.333 1.000 0.833 C 1.677 7 residues pruned to eliminate duplicates Z: 83 67.929 2.279 0.869 0.594 0.963 0.732 CB 1.672 83 residues pruned to eliminate duplicates Z: 17 35.438 2.343 0.693 0.829 0.938 0.750 CA 1.793 17 residues pruned to eliminate duplicates Z: 23 14.806 2.102 0.263 0.481 0.955 0.500 CB 1.270 23 residues pruned to eliminate duplicates Z: 10 16.860 2.045 1.001 0.557 1.000 0.778 CB 1.299 10 residues pruned to eliminate duplicates Z: 30 58.528 2.411 1.088 0.687 1.000 0.759 CB 1.818 28 residues pruned to eliminate duplicates Z: 12 12.812 1.885 0.214 0.827 1.000 0.818 CB 1.271 12 residues pruned to eliminate duplicates Z: 46 53.169 2.347 0.977 0.615 0.889 0.644 CB 1.722 46 residues pruned to eliminate duplicates Z: 26 21.547 1.873 0.838 0.556 0.880 0.520 CB 1.346 26 residues pruned to eliminate duplicates Z: 11 16.320 2.031 0.584 0.865 0.900 0.500 CA 1.306 11 residues pruned to eliminate duplicates Z: 142 78.221 2.216 0.915 0.569 0.922 0.660 CB 1.575 142 residues pruned to eliminate duplicates Z: 127 81.226 2.299 0.831 0.584 0.944 0.667 CB 1.678 127 residues pruned to eliminate duplicates Z: 12 27.341 2.286 0.687 0.914 1.000 0.909 CA 1.512 12 residues pruned to eliminate duplicates Z: 46 50.740 2.254 0.947 0.633 0.933 0.689 CB 1.631 46 residues pruned to eliminate duplicates Z: 11 12.080 1.886 0.389 0.883 0.900 0.700 CB 1.172 11 residues pruned to eliminate duplicates Z: 7 9.024 1.938 0.245 0.795 0.833 0.667 CA 1.415 7 residues pruned to eliminate duplicates Z: 14 12.531 1.950 0.257 0.605 0.846 0.462 CB 1.516 14 residues pruned to eliminate duplicates Z: 16 41.523 2.462 0.836 0.835 1.000 0.733 CA 1.776 16 residues pruned to eliminate duplicates Z: 23 29.708 2.162 0.742 0.686 0.909 0.682 CB 1.559 23 residues pruned to eliminate duplicates Z: 83 63.044 2.208 0.870 0.561 0.976 0.732 CB 1.628 83 residues pruned to eliminate duplicates Z: 82 59.902 2.211 0.895 0.596 0.926 0.753 CB 1.566 82 residues pruned to eliminate duplicates Z: 23 23.787 1.918 0.743 0.658 0.955 0.636 CA 1.372 23 residues pruned to eliminate duplicates Z: 6 5.319 1.847 0.637 0.243 0.800 0.400 CB 1.324 6 residues pruned to eliminate duplicates Z: 6 5.984 1.727 0.038 0.865 1.000 0.800 CB 1.094 6 residues pruned to eliminate duplicates Z: 48 57.773 2.329 0.935 0.615 0.979 0.660 CB 1.714 48 residues pruned to eliminate duplicates Z: 39 27.290 2.047 0.645 0.540 0.921 0.579 CB 1.372 39 residues pruned to eliminate duplicates Z: 32 32.919 2.166 0.631 0.556 0.935 0.613 CB 1.694 32 residues pruned to eliminate duplicates Z: 17 35.108 2.340 0.833 0.834 0.875 0.688 CA 1.754 17 residues pruned to eliminate duplicates Z: 25 14.742 1.976 0.310 0.486 0.875 0.500 CB 1.348 25 residues pruned to eliminate duplicates Z: 11 15.310 2.136 0.711 0.450 0.900 0.600 CA 1.550 11 residues pruned to eliminate duplicates Z: 92 66.741 2.238 0.782 0.625 0.978 0.714 CB 1.595 92 residues pruned to eliminate duplicates Z: 34 21.645 1.934 0.496 0.481 0.939 0.545 CB 1.413 34 residues pruned to eliminate duplicates Z: 6 6.200 1.587 0.328 0.843 1.000 0.800 CA 0.980 6 residues pruned to eliminate duplicates Z: 11 15.082 2.063 0.892 0.854 0.800 0.600 CB 1.128 11 residues pruned to eliminate duplicates Z: 6 3.740 1.482 0.431 0.480 0.800 0.400 CB 1.006 6 residues pruned to eliminate duplicates Z: 16 30.887 2.370 0.961 0.541 0.933 0.733 CB 1.767 16 residues pruned to eliminate duplicates Z: 32 48.380 2.344 0.906 0.656 0.935 0.710 CB 1.799 32 residues pruned to eliminate duplicates Z: 85 64.878 2.207 1.028 0.576 0.940 0.679 CB 1.562 85 residues pruned to eliminate duplicates Z: 55 40.113 2.173 0.752 0.525 0.889 0.556 CB 1.575 88 residues pruned to eliminate duplicates Z: 56 39.782 2.115 0.875 0.530 0.891 0.673 CB 1.475 56 residues pruned to eliminate duplicates Z: 37 44.563 2.230 0.964 0.544 0.972 0.778 CB 1.670 37 residues pruned to eliminate duplicates Z: 15 27.160 2.299 0.344 0.891 1.000 0.786 CB 1.690 15 residues pruned to eliminate duplicates Z: 16 26.386 2.198 1.030 0.439 0.933 0.667 CA 1.742 16 residues pruned to eliminate duplicates Z: 16 12.509 1.909 0.386 0.469 0.933 0.667 CB 1.350 16 residues pruned to eliminate duplicates Z: 23 28.498 2.018 1.078 0.622 0.909 0.727 CB 1.420 22 residues pruned to eliminate duplicates Z: 52 43.813 2.219 0.703 0.623 0.941 0.608 CB 1.536 52 residues pruned to eliminate duplicates Z: 20 47.821 2.392 1.062 0.744 1.000 0.737 CA 1.789 20 residues pruned to eliminate duplicates Z: 132 78.569 2.218 0.859 0.614 0.947 0.702 CB 1.578 131 residues pruned to eliminate duplicates Z: 34 30.462 2.151 0.664 0.523 0.970 0.788 CB 1.493 34 residues pruned to eliminate duplicates Z: 15 33.313 2.330 0.832 0.809 0.929 0.714 CB 1.716 15 residues pruned to eliminate duplicates Z: 11 15.308 2.122 0.434 0.869 0.900 0.600 CA 1.291 11 residues pruned to eliminate duplicates Z: 20 27.248 2.229 0.851 0.525 0.895 0.632 CB 1.652 20 residues pruned to eliminate duplicates Z: 22 18.633 1.747 0.760 0.629 1.000 0.810 CB 1.171 Z: 37 44.427 2.202 0.947 0.580 0.972 0.806 CB 1.645 37 residues pruned to eliminate duplicates Z: 33 38.609 2.171 0.874 0.522 1.000 0.812 CB 1.642 33 residues pruned to eliminate duplicates Z: 107 50.239 2.151 0.594 0.560 0.896 0.632 CB 1.498 107 residues pruned to eliminate duplicates Z: 40 30.456 2.077 0.646 0.521 0.974 0.641 CB 1.435 40 residues pruned to eliminate duplicates Z: 22 18.881 1.742 0.980 0.527 1.000 0.810 CB 1.163 22 residues pruned to eliminate duplicates Z: 17 37.741 2.334 0.876 0.849 0.875 0.688 CA 1.825 17 residues pruned to eliminate duplicates Z: 37 21.551 2.034 0.537 0.464 0.917 0.556 CB 1.299 37 residues pruned to eliminate duplicates Z: 11 20.284 2.135 0.876 0.449 1.000 0.600 CA 1.688 Z: 19 33.044 2.232 0.744 0.796 0.889 0.667 CB 1.737 19 residues pruned to eliminate duplicates Z: 81 67.495 2.290 0.899 0.574 0.950 0.663 CB 1.701 81 residues pruned to eliminate duplicates Z: 81 64.082 2.262 0.855 0.560 0.938 0.750 CB 1.718 81 residues pruned to eliminate duplicates Z: 16 14.235 2.181 0.900 0.430 0.600 0.467 CB 1.589 16 residues pruned to eliminate duplicates Z: 6 7.416 1.528 0.933 0.828 1.000 0.800 CB 0.845 6 residues pruned to eliminate duplicates Z: 24 19.399 1.682 0.876 0.618 1.000 0.783 CB 1.146 23 residues pruned to eliminate duplicates Z: 52 40.274 2.228 0.628 0.600 0.961 0.686 CB 1.471 52 residues pruned to eliminate duplicates Z: 24 15.252 1.653 0.808 0.569 0.913 0.652 CB 1.090 24 residues pruned to eliminate duplicates Z: 13 14.856 1.906 0.346 0.855 0.833 0.750 CB 1.480 13 residues pruned to eliminate duplicates Z: 129 80.434 2.288 0.876 0.597 0.930 0.672 CB 1.625 129 residues pruned to eliminate duplicates Z: 15 24.564 2.252 0.429 0.908 0.929 0.786 CB 1.561 15 residues pruned to eliminate duplicates Z: 23 19.333 1.722 0.852 0.671 0.955 0.682 CB 1.157 23 residues pruned to eliminate duplicates Z: 12 7.699 1.466 0.419 0.553 1.000 0.818 CB 1.060 12 residues pruned to eliminate duplicates Z: 10 6.606 1.652 0.281 0.377 0.889 0.556 CB 1.334 10 residues pruned to eliminate duplicates Z: 23 18.046 1.699 0.760 0.698 0.955 0.818 CB 1.125 23 residues pruned to eliminate duplicates Z: 56 44.945 2.261 0.840 0.468 0.891 0.636 CB 1.689 56 residues pruned to eliminate duplicates Z: 32 39.386 2.172 0.996 0.638 0.903 0.677 CB 1.588 32 residues pruned to eliminate duplicates Z: 6 10.845 2.098 0.587 0.428 1.000 0.800 CB 1.570 6 residues pruned to eliminate duplicates Z: 25 25.340 2.102 0.658 0.497 0.917 0.750 CB 1.623 14 residues pruned to eliminate duplicates Z: 66 53.764 2.202 0.827 0.629 0.954 0.708 CB 1.539 66 residues pruned to eliminate duplicates Z: 127 84.543 2.316 0.918 0.611 0.944 0.675 CB 1.616 127 residues pruned to eliminate duplicates Z: 16 37.325 2.326 0.883 0.841 0.933 0.733 CA 1.758 16 residues pruned to eliminate duplicates Z: 11 18.789 2.021 0.609 0.850 0.900 0.700 CA 1.504 11 residues pruned to eliminate duplicates Z: 19 12.253 1.988 0.266 0.443 0.833 0.556 CB 1.459 19 residues pruned to eliminate duplicates Z: 8 9.144 1.961 0.303 0.801 0.714 0.429 CA 1.456 8 residues pruned to eliminate duplicates Z: 23 30.159 2.148 0.771 0.539 0.909 0.682 CB 1.790 24 residues pruned to eliminate duplicates Z: 13 25.726 2.087 1.141 0.645 0.917 0.750 CB 1.584 13 residues pruned to eliminate duplicates Z: 57 38.461 2.178 0.570 0.590 0.911 0.643 CB 1.515 57 residues pruned to eliminate duplicates Z: 82 57.946 2.191 0.882 0.600 0.926 0.679 CB 1.533 82 residues pruned to eliminate duplicates Z: 95 67.832 2.293 0.873 0.594 0.904 0.702 CB 1.647 95 residues pruned to eliminate duplicates Z: 11 27.012 1.950 1.527 0.783 0.900 0.900 CB 1.502 12 residues pruned to eliminate duplicates Z: 62 40.636 2.091 0.879 0.483 0.902 0.689 CB 1.494 62 residues pruned to eliminate duplicates Z: 15 13.676 1.702 0.415 0.815 0.929 0.786 CB 1.242 15 residues pruned to eliminate duplicates Z: 11 9.505 1.778 0.537 0.519 1.000 0.500 CB 1.079 11 residues pruned to eliminate duplicates Z: 79 62.577 2.264 0.796 0.627 0.962 0.705 CB 1.609 79 residues pruned to eliminate duplicates Z: 133 74.988 2.258 0.788 0.613 0.894 0.674 CB 1.624 133 residues pruned to eliminate duplicates Z: 63 47.553 2.207 0.653 0.629 0.935 0.726 CB 1.568 74 residues pruned to eliminate duplicates Z: 15 14.759 2.011 0.605 0.664 0.786 0.500 CB 1.336 15 residues pruned to eliminate duplicates Z: 6 5.494 1.608 0.440 0.611 1.000 0.600 CA 0.955 6 residues pruned to eliminate duplicates Z: 10 16.500 2.029 0.702 0.854 0.889 0.778 CB 1.323 10 residues pruned to eliminate duplicates Z: 51 42.501 2.194 0.737 0.643 0.920 0.700 CB 1.500 14 residues pruned to eliminate duplicates Z: 8 5.949 1.759 0.189 0.575 0.857 0.571 CB 1.167 8 residues pruned to eliminate duplicates Z: 88 53.374 2.130 0.922 0.577 0.920 0.621 CB 1.412 88 residues pruned to eliminate duplicates Z: 81 64.272 2.269 0.868 0.551 0.950 0.725 CB 1.699 81 residues pruned to eliminate duplicates Z: 32 57.480 2.371 1.031 0.678 1.000 0.774 CA 1.820 32 residues pruned to eliminate duplicates Z: 26 30.235 2.087 0.778 0.592 0.920 0.720 CB 1.622 26 residues pruned to eliminate duplicates Z: 66 40.372 2.162 0.710 0.556 0.892 0.692 CB 1.438 66 residues pruned to eliminate duplicates Z: 27 39.717 2.296 0.927 0.663 0.885 0.654 CA 1.711 27 residues pruned to eliminate duplicates Z: 25 19.110 2.078 0.689 0.456 0.833 0.583 CB 1.395 25 residues pruned to eliminate duplicates Z: 80 49.528 2.165 0.662 0.585 0.924 0.582 CB 1.545 80 residues pruned to eliminate duplicates Z: 44 45.300 2.179 0.863 0.644 0.907 0.698 CB 1.640 44 residues pruned to eliminate duplicates Z: 18 40.878 2.336 0.862 0.824 1.000 0.765 CA 1.721 18 residues pruned to eliminate duplicates Z: 91 63.235 2.243 0.867 0.548 0.922 0.689 CB 1.647 92 residues pruned to eliminate duplicates Z: 10 13.613 2.036 0.448 0.837 0.778 0.556 CB 1.480 10 residues pruned to eliminate duplicates Z: 22 28.271 2.012 0.881 0.671 1.000 0.714 CB 1.392 22 residues pruned to eliminate duplicates Z: 11 4.618 1.729 0.399 0.424 0.800 0.500 CB 0.818 11 residues pruned to eliminate duplicates Z: 11 19.355 1.916 0.724 0.861 1.000 0.600 CA 1.361 11 residues pruned to eliminate duplicates Z: 10 33.556 2.095 1.419 0.882 1.000 1.000 CA 1.598 10 residues pruned to eliminate duplicates Z: 12 5.941 1.659 0.770 0.292 0.818 0.273 CB 0.941 12 residues pruned to eliminate duplicates Z: 6 4.487 1.542 0.054 0.539 1.000 0.600 CB 1.189 Z: 26 26.289 2.104 0.908 0.419 0.880 0.640 CB 1.620 26 residues pruned to eliminate duplicates Z: 44 58.703 2.380 1.037 0.652 0.907 0.721 CB 1.767 44 residues pruned to eliminate duplicates Z: 82 66.884 2.269 0.961 0.596 0.914 0.704 CB 1.668 82 residues pruned to eliminate duplicates Z: 7 5.884 1.672 0.628 0.374 0.833 0.500 CB 1.212 7 residues pruned to eliminate duplicates Z: 8 4.903 1.650 0.001 0.656 1.000 0.714 N 0.970 Z: 48 41.166 2.227 0.825 0.510 0.894 0.745 CB 1.636 48 residues pruned to eliminate duplicates Z: 50 46.230 2.229 0.926 0.553 0.959 0.714 CB 1.524 50 residues pruned to eliminate duplicates Z: 29 26.131 2.250 0.571 0.458 0.929 0.607 CB 1.570 Z: 14 13.773 1.776 0.488 0.742 0.923 0.615 CB 1.261 14 residues pruned to eliminate duplicates Z: 82 65.821 2.275 0.899 0.542 0.951 0.667 CB 1.708 82 residues pruned to eliminate duplicates Z: 6 4.641 2.023 0.416 0.402 0.600 0.200 CB 1.339 Z: 25 19.260 1.855 0.703 0.594 0.875 0.625 CA 1.300 25 residues pruned to eliminate duplicates Z: 10 12.006 2.034 0.518 0.664 0.889 0.778 CB 1.252 10 residues pruned to eliminate duplicates Z: 131 76.521 2.242 0.862 0.567 0.923 0.646 CB 1.633 131 residues pruned to eliminate duplicates Z: 13 15.679 1.850 0.712 0.579 1.000 0.750 CB 1.324 13 residues pruned to eliminate duplicates 6 1.990 1.685 0.004 0.228 0.800 0.800 CB 0.903 ? Z: 8 5.229 1.828 0.440 0.510 0.857 0.714 CB 0.867 8 residues pruned to eliminate duplicates Z: 77 54.308 2.173 0.901 0.597 0.908 0.697 CB 1.514 77 residues pruned to eliminate duplicates Z: 47 41.960 2.228 0.740 0.531 0.935 0.761 CB 1.656 47 residues pruned to eliminate duplicates Z: 13 32.697 2.291 0.747 0.921 1.000 0.917 CA 1.659 13 residues pruned to eliminate duplicates 8 1.432 1.116 0.294 0.207 0.714 0.286 CA 0.741 ? Z: 49 36.101 2.067 0.718 0.571 0.938 0.688 CB 1.462 70 residues pruned to eliminate duplicates Z: 7 2.303 1.349 0.286 0.385 0.833 0.667 CB 0.734 4 residues pruned to eliminate duplicates Z: 7 10.331 1.981 0.395 0.793 0.833 0.667 CA 1.416 7 residues pruned to eliminate duplicates Z: 68 39.178 2.101 0.647 0.575 0.896 0.612 CB 1.436 68 residues pruned to eliminate duplicates Z: 13 10.551 1.744 0.487 0.557 0.917 0.667 CB 1.212 13 residues pruned to eliminate duplicates Z: 63 45.450 2.199 0.688 0.606 0.903 0.677 CB 1.557 63 residues pruned to eliminate duplicates Z: 14 26.025 2.233 0.686 0.729 1.000 0.769 CA 1.560 14 residues pruned to eliminate duplicates Z: 81 65.898 2.273 0.900 0.572 0.963 0.738 CB 1.653 81 residues pruned to eliminate duplicates Z: 11 9.173 1.568 0.734 0.663 1.000 0.900 CB 0.917 11 residues pruned to eliminate duplicates Z: 24 19.190 1.935 0.494 0.548 0.957 0.652 CB 1.381 24 residues pruned to eliminate duplicates Z: 12 14.812 1.826 0.584 0.717 1.000 0.727 CB 1.269 12 residues pruned to eliminate duplicates Z: 23 25.395 2.153 0.866 0.426 0.955 0.636 CB 1.524 23 residues pruned to eliminate duplicates Z: 10 5.099 1.799 0.369 0.381 0.889 0.778 CB 0.881 Z: 21 17.427 2.041 0.327 0.597 0.900 0.650 CA 1.457 21 residues pruned to eliminate duplicates Z: 27 39.078 2.241 0.748 0.719 1.000 0.731 CB 1.605 27 residues pruned to eliminate duplicates Z: 65 44.206 2.173 0.865 0.491 0.891 0.609 CB 1.545 65 residues pruned to eliminate duplicates Z: 11 15.900 1.834 0.665 0.877 1.000 0.800 CB 1.196 11 residues pruned to eliminate duplicates Z: 9 13.276 1.892 0.904 0.597 0.875 0.750 CA 1.357 8 residues pruned to eliminate duplicates Z: 24 15.604 1.909 0.419 0.563 0.870 0.435 CB 1.299 34 residues pruned to eliminate duplicates Z: 18 23.070 2.058 0.384 0.827 0.941 0.882 CA 1.574 18 residues pruned to eliminate duplicates 6 1.024 1.263 -0.213 0.313 0.600 0.400 C 0.945 ? Z: 37 51.747 2.277 1.083 0.598 0.972 0.833 CB 1.703 37 residues pruned to eliminate duplicates Z: 6 10.770 1.764 0.405 0.791 1.000 0.800 CB 1.505 6 residues pruned to eliminate duplicates Z: 11 13.148 1.925 0.254 0.883 0.900 0.800 CB 1.384 11 residues pruned to eliminate duplicates Z: 24 15.103 1.923 0.658 0.597 0.826 0.435 CB 1.090 24 residues pruned to eliminate duplicates Z: 8 15.102 2.213 1.201 0.515 0.714 0.571 CB 1.617 8 residues pruned to eliminate duplicates Z: 6 2.089 1.439 0.437 0.343 1.000 0.600 CB 0.536 Z: 7 6.172 1.518 0.556 0.561 1.000 0.333 N 1.006 7 residues pruned to eliminate duplicates Z: 14 17.307 1.902 1.064 0.458 0.846 0.692 CB 1.509 14 residues pruned to eliminate duplicates Z: 22 27.309 2.006 0.896 0.649 0.952 0.714 CB 1.432 22 residues pruned to eliminate duplicates Z: 29 32.234 2.115 0.860 0.501 0.929 0.714 CB 1.665 29 residues pruned to eliminate duplicates Z: 54 52.186 2.193 1.139 0.552 0.925 0.830 CB 1.570 54 residues pruned to eliminate duplicates Z: 16 18.383 2.216 0.863 0.491 0.933 0.733 CB 1.243 16 residues pruned to eliminate duplicates Z: 77 55.610 2.202 0.834 0.594 0.934 0.697 CB 1.547 77 residues pruned to eliminate duplicates Z: 6 2.906 1.391 0.735 0.547 0.600 0.600 CB 0.857 Z: 12 16.163 2.047 0.780 0.580 0.909 0.727 CB 1.362 12 residues pruned to eliminate duplicates Z: 7 5.236 1.614 0.421 0.423 0.833 0.500 C 1.211 7 residues pruned to eliminate duplicates Z: 85 57.501 2.191 0.722 0.599 0.976 0.583 CB 1.550 85 residues pruned to eliminate duplicates Z: 7 4.878 1.511 0.380 0.645 1.000 0.833 CB 0.834 Z: 17 16.054 2.118 0.777 0.420 0.938 0.688 CB 1.237 Z: 7 4.175 1.672 1.092 0.411 0.667 0.500 N 0.802 Z: 11 3.858 1.448 0.443 0.275 0.800 0.400 C 0.942 Z: 16 14.480 1.978 0.617 0.463 0.867 0.600 CB 1.402 16 residues pruned to eliminate duplicates Z: 71 56.223 2.246 0.793 0.554 0.957 0.686 CB 1.654 71 residues pruned to eliminate duplicates Z: 38 27.482 2.049 0.688 0.491 0.919 0.541 CB 1.434 57 residues pruned to eliminate duplicates Z: 66 47.609 2.220 0.754 0.538 0.954 0.708 CB 1.532 66 residues pruned to eliminate duplicates Z: 46 34.070 2.089 0.819 0.494 0.867 0.689 CB 1.552 46 residues pruned to eliminate duplicates Z: 23 28.865 2.004 1.032 0.648 0.909 0.727 CB 1.449 23 residues pruned to eliminate duplicates Z: 18 28.804 2.146 0.777 0.779 0.941 0.412 CA 1.522 18 residues pruned to eliminate duplicates Z: 22 27.353 2.021 0.907 0.622 0.952 0.762 CB 1.449 22 residues pruned to eliminate duplicates Z: 23 13.892 1.669 0.772 0.594 0.909 0.636 CB 1.008 23 residues pruned to eliminate duplicates Z: 7 2.719 1.260 0.487 0.588 0.833 0.667 CB 0.654 Z: 19 30.145 2.157 0.523 0.792 1.000 0.722 CA 1.674 19 residues pruned to eliminate duplicates Z: 20 24.068 2.074 0.571 0.713 0.895 0.684 CB 1.562 20 residues pruned to eliminate duplicates Z: 22 15.554 1.820 0.348 0.471 1.000 0.524 C 1.425 Z: 19 25.978 2.137 0.495 0.736 0.944 0.833 CB 1.641 19 residues pruned to eliminate duplicates Z: 79 63.333 2.221 1.000 0.589 0.962 0.756 CB 1.542 79 residues pruned to eliminate duplicates 6 1.415 1.278 -0.064 0.462 0.800 0.600 C 0.687 ? Z: 8 5.166 1.420 0.251 0.711 0.857 0.857 CB 1.059 8 residues pruned to eliminate duplicates Z: 36 30.623 2.041 0.632 0.633 0.914 0.629 CB 1.500 36 residues pruned to eliminate duplicates Z: 12 20.114 2.135 0.996 0.493 0.909 0.636 CA 1.577 12 residues pruned to eliminate duplicates Z: 12 5.654 1.712 0.523 0.243 0.727 0.455 CB 1.210 12 residues pruned to eliminate duplicates Z: 21 25.289 2.048 0.806 0.515 0.950 0.700 CB 1.586 21 residues pruned to eliminate duplicates Z: 23 20.937 1.958 0.761 0.602 0.909 0.636 CB 1.293 23 residues pruned to eliminate duplicates Z: 63 42.477 2.138 0.941 0.466 0.919 0.694 CB 1.464 63 residues pruned to eliminate duplicates Z: 20 12.452 1.952 0.445 0.619 0.737 0.474 CB 1.228 20 residues pruned to eliminate duplicates Z: 50 44.656 2.234 0.870 0.546 0.959 0.755 CB 1.523 50 residues pruned to eliminate duplicates Z: 40 48.473 2.284 0.928 0.606 0.897 0.667 CA 1.775 40 residues pruned to eliminate duplicates Z: 49 34.983 2.052 0.621 0.586 0.938 0.583 CB 1.491 49 residues pruned to eliminate duplicates Z: 14 10.974 1.671 0.390 0.835 0.923 0.769 CB 1.063 14 residues pruned to eliminate duplicates Z: 10 17.800 2.150 0.430 0.895 1.000 0.889 CA 1.383 10 residues pruned to eliminate duplicates Z: 7 5.799 1.426 0.490 0.692 1.000 0.667 CB 0.934 7 residues pruned to eliminate duplicates Z: 9 10.210 1.829 0.638 0.831 0.750 0.375 CB 1.207 9 residues pruned to eliminate duplicates Z: 7 4.665 1.604 1.024 0.481 0.500 0.500 CB 1.196 7 residues pruned to eliminate duplicates Z: 32 55.427 2.384 1.036 0.664 0.968 0.710 CB 1.820 32 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 44 65.290 2.397 1.120 0.632 0.977 0.651 CB 1.772 44 residues pruned to eliminate duplicates Z: 83 69.552 2.288 0.937 0.572 0.951 0.683 CB 1.699 83 residues pruned to eliminate duplicates Z: 86 65.824 2.275 0.872 0.610 0.894 0.647 CB 1.689 86 residues pruned to eliminate duplicates Z: 127 86.589 2.322 0.865 0.610 0.952 0.643 CB 1.685 125 residues pruned to eliminate duplicates Z: 19 37.560 2.241 0.936 0.792 0.944 0.722 CA 1.673 19 residues pruned to eliminate duplicates Z: 133 73.238 2.290 0.772 0.583 0.886 0.667 CB 1.637 133 residues pruned to eliminate duplicates Z: 59 58.691 2.353 0.944 0.545 0.914 0.638 CA 1.765 59 residues pruned to eliminate duplicates Z: 44 55.373 2.370 0.996 0.615 0.884 0.767 CB 1.812 44 residues pruned to eliminate duplicates Z: 33 55.920 2.366 0.976 0.691 0.969 0.656 CA 1.833 32 residues pruned to eliminate duplicates Z: 17 44.042 2.423 1.058 0.847 0.875 0.750 CA 1.874 17 residues pruned to eliminate duplicates Z: 44 61.202 2.388 0.978 0.635 0.953 0.698 CB 1.826 44 residues pruned to eliminate duplicates Z: 49 56.882 2.364 0.976 0.601 0.917 0.667 CB 1.741 49 residues pruned to eliminate duplicates Z: 83 67.457 2.317 0.880 0.560 0.927 0.659 CB 1.741 83 residues pruned to eliminate duplicates Z: 48 59.351 2.386 1.062 0.610 0.894 0.617 CB 1.774 48 residues pruned to eliminate duplicates Z: 49 56.595 2.348 1.036 0.585 0.896 0.625 CA 1.759 49 residues pruned to eliminate duplicates Z: 127 78.600 2.311 0.833 0.607 0.897 0.651 CB 1.666 127 residues pruned to eliminate duplicates Z: 45 62.219 2.401 1.063 0.632 0.955 0.727 CB 1.752 46 residues pruned to eliminate duplicates Z: 23 48.404 2.396 0.990 0.744 0.955 0.636 CA 1.822 25 residues pruned to eliminate duplicates Z: 8 10.713 1.973 0.431 0.734 0.857 0.429 CA 1.357 8 residues pruned to eliminate duplicates Z: 45 62.314 2.392 1.035 0.625 0.955 0.705 CB 1.797 43 residues pruned to eliminate duplicates Z: 7 14.843 2.109 0.787 0.707 0.833 0.333 CA 1.599 7 residues pruned to eliminate duplicates Z: 84 67.505 2.309 0.894 0.572 0.928 0.651 CB 1.704 83 residues pruned to eliminate duplicates Z: 9 23.401 2.198 1.021 0.592 1.000 0.500 CA 1.705 9 residues pruned to eliminate duplicates Z: 48 56.330 2.389 1.000 0.591 0.872 0.660 CB 1.807 48 residues pruned to eliminate duplicates Z: 45 55.768 2.390 0.966 0.620 0.909 0.750 CB 1.758 45 residues pruned to eliminate duplicates Z: 45 59.575 2.400 0.999 0.633 0.932 0.727 CB 1.774 45 residues pruned to eliminate duplicates Z: 50 53.789 2.337 1.083 0.565 0.878 0.612 CB 1.688 50 residues pruned to eliminate duplicates Z: 32 56.004 2.416 0.976 0.693 0.968 0.742 CB 1.824 32 residues pruned to eliminate duplicates Z: 129 85.809 2.318 0.927 0.603 0.914 0.688 CB 1.684 130 residues pruned to eliminate duplicates Z: 6 2.555 1.365 0.140 0.430 1.000 0.400 CB 0.789 6 residues pruned to eliminate duplicates Z: 28 29.478 2.207 0.985 0.431 0.926 0.593 CB 1.502 28 residues pruned to eliminate duplicates Z: 52 57.405 2.306 1.044 0.597 0.922 0.706 CB 1.687 52 residues pruned to eliminate duplicates Z: 50 53.610 2.311 0.948 0.588 0.959 0.612 CB 1.630 50 residues pruned to eliminate duplicates Z: 12 27.873 2.321 1.208 0.656 0.818 0.727 CB 1.734 12 residues pruned to eliminate duplicates Z: 60 34.922 2.068 0.709 0.525 0.847 0.627 CB 1.480 60 residues pruned to eliminate duplicates Z: 95 71.392 2.301 0.953 0.567 0.915 0.649 CB 1.678 95 residues pruned to eliminate duplicates Z: 98 62.845 2.266 0.838 0.576 0.897 0.629 CB 1.587 98 residues pruned to eliminate duplicates Z: 45 59.495 2.392 1.039 0.645 0.909 0.705 CB 1.767 45 residues pruned to eliminate duplicates Z: 48 62.552 2.376 1.122 0.608 0.936 0.617 CB 1.744 48 residues pruned to eliminate duplicates Z: 116 80.266 2.340 0.855 0.582 0.939 0.696 CB 1.697 116 residues pruned to eliminate duplicates Z: 16 23.255 2.218 0.998 0.505 0.867 0.600 CB 1.555 16 residues pruned to eliminate duplicates Z: 52 43.164 2.253 0.804 0.542 0.902 0.686 CB 1.582 52 residues pruned to eliminate duplicates Z: 127 82.524 2.313 0.833 0.598 0.937 0.659 CB 1.687 127 residues pruned to eliminate duplicates Z: 102 66.217 2.229 0.899 0.575 0.921 0.614 CB 1.572 102 residues pruned to eliminate duplicates Z: 96 52.135 2.138 0.773 0.539 0.916 0.579 CB 1.483 96 residues pruned to eliminate duplicates Z: 89 60.231 2.233 0.787 0.588 0.955 0.636 CB 1.549 89 residues pruned to eliminate duplicates Z: 33 42.983 2.269 0.892 0.539 1.000 0.719 CB 1.704 33 residues pruned to eliminate duplicates Z: 63 64.248 2.344 0.969 0.563 0.952 0.677 CB 1.747 63 residues pruned to eliminate duplicates Z: 126 82.639 2.309 0.886 0.598 0.928 0.664 CB 1.666 126 residues pruned to eliminate duplicates Z: 69 58.929 2.287 0.811 0.573 0.941 0.721 CB 1.709 69 residues pruned to eliminate duplicates Z: 90 52.504 2.173 0.695 0.576 0.933 0.663 CB 1.506 90 residues pruned to eliminate duplicates Z: 87 56.809 2.230 0.805 0.585 0.895 0.616 CB 1.566 87 residues pruned to eliminate duplicates Z: 124 66.808 2.242 0.728 0.579 0.919 0.610 CB 1.569 124 residues pruned to eliminate duplicates Z: 14 23.236 1.950 0.701 0.758 1.000 0.615 CB 1.545 14 residues pruned to eliminate duplicates Z: 67 50.301 2.267 0.941 0.510 0.879 0.636 CB 1.586 67 residues pruned to eliminate duplicates Z: 37 30.747 2.141 0.830 0.467 0.833 0.583 CB 1.622 37 residues pruned to eliminate duplicates Z: 40 31.111 2.169 0.756 0.478 0.872 0.641 CB 1.535 40 residues pruned to eliminate duplicates Z: 84 57.442 2.235 0.793 0.573 0.940 0.602 CB 1.560 84 residues pruned to eliminate duplicates Z: 48 46.931 2.276 0.926 0.530 0.936 0.702 CB 1.620 48 residues pruned to eliminate duplicates Z: 89 61.330 2.190 0.828 0.587 0.932 0.636 CB 1.613 89 residues pruned to eliminate duplicates Z: 89 55.813 2.195 0.796 0.578 0.909 0.636 CB 1.539 89 residues pruned to eliminate duplicates Z: 85 53.227 2.213 0.712 0.559 0.940 0.560 CB 1.539 85 residues pruned to eliminate duplicates Z: 86 57.590 2.208 0.722 0.585 0.941 0.600 CB 1.610 86 residues pruned to eliminate duplicates Z: 37 33.291 2.184 0.822 0.491 0.917 0.639 CB 1.534 37 residues pruned to eliminate duplicates Z: 40 33.604 2.189 0.720 0.510 0.897 0.538 CA 1.577 40 residues pruned to eliminate duplicates Z: 35 37.539 2.210 0.904 0.484 0.941 0.618 CB 1.653 35 residues pruned to eliminate duplicates Z: 85 61.121 2.269 0.724 0.596 0.940 0.583 CB 1.653 85 residues pruned to eliminate duplicates Z: 85 57.524 2.231 0.754 0.580 0.940 0.643 CB 1.579 85 residues pruned to eliminate duplicates Z: 81 57.983 2.253 0.741 0.584 0.938 0.713 CB 1.626 81 residues pruned to eliminate duplicates Z: 88 58.813 2.233 0.827 0.570 0.920 0.632 CB 1.570 88 residues pruned to eliminate duplicates Z: 101 63.932 2.252 0.781 0.587 0.940 0.650 CB 1.560 101 residues pruned to eliminate duplicates Z: 93 52.545 2.157 0.769 0.581 0.902 0.554 CB 1.472 93 residues pruned to eliminate duplicates Z: 85 57.874 2.213 0.757 0.598 0.952 0.667 CB 1.554 85 residues pruned to eliminate duplicates Z: 82 54.980 2.239 0.743 0.609 0.926 0.691 CB 1.524 82 residues pruned to eliminate duplicates Z: 82 58.014 2.257 0.746 0.607 0.914 0.642 CB 1.617 82 residues pruned to eliminate duplicates Z: 48 43.766 2.236 0.819 0.568 0.915 0.766 CB 1.606 48 residues pruned to eliminate duplicates Z: 95 54.854 2.199 0.751 0.560 0.894 0.670 CB 1.550 95 residues pruned to eliminate duplicates Z: 45 44.240 2.282 0.990 0.563 0.909 0.795 CB 1.520 45 residues pruned to eliminate duplicates Z: 86 54.476 2.198 0.771 0.585 0.941 0.612 CB 1.487 86 residues pruned to eliminate duplicates Z: 87 58.553 2.236 0.766 0.595 0.942 0.663 CB 1.550 87 residues pruned to eliminate duplicates Z: 57 42.869 2.191 0.762 0.606 0.911 0.607 CB 1.473 57 residues pruned to eliminate duplicates Z: 70 53.711 2.216 0.770 0.564 0.971 0.739 CB 1.596 70 residues pruned to eliminate duplicates Z: 54 38.708 2.211 0.657 0.593 0.887 0.623 CB 1.498 54 residues pruned to eliminate duplicates Z: 49 33.482 2.179 0.614 0.576 0.896 0.583 CB 1.425 49 residues pruned to eliminate duplicates Z: 66 38.263 2.129 0.638 0.576 0.892 0.538 CB 1.417 66 residues pruned to eliminate duplicates Z: 41 31.985 2.132 0.699 0.599 0.850 0.600 CB 1.495 41 residues pruned to eliminate duplicates Z: 124 69.837 2.225 0.918 0.553 0.919 0.699 CB 1.526 124 residues pruned to eliminate duplicates Z: 52 39.656 2.231 0.728 0.596 0.902 0.627 CB 1.458 52 residues pruned to eliminate duplicates Z: 54 48.211 2.250 0.757 0.622 0.943 0.698 CB 1.583 54 residues pruned to eliminate duplicates Z: 83 53.633 2.215 0.771 0.571 0.951 0.634 CB 1.481 83 residues pruned to eliminate duplicates Z: 36 35.174 2.144 0.709 0.694 0.886 0.600 CB 1.535 36 residues pruned to eliminate duplicates Z: 83 54.610 2.235 0.770 0.567 0.939 0.671 CB 1.522 83 residues pruned to eliminate duplicates Z: 58 32.136 2.074 0.521 0.548 0.877 0.474 CB 1.468 58 residues pruned to eliminate duplicates Z: 130 80.576 2.287 0.892 0.583 0.946 0.636 CB 1.601 130 residues pruned to eliminate duplicates Z: 96 56.266 2.174 0.869 0.558 0.905 0.558 CB 1.484 96 residues pruned to eliminate duplicates Z: 48 44.655 2.243 0.797 0.628 0.936 0.532 CB 1.530 48 residues pruned to eliminate duplicates Z: 86 58.708 2.220 0.759 0.603 0.976 0.671 CB 1.514 86 residues pruned to eliminate duplicates Z: 88 64.452 2.232 0.894 0.587 0.966 0.609 CB 1.558 88 residues pruned to eliminate duplicates Z: 39 42.260 2.203 0.792 0.625 0.974 0.605 CB 1.585 39 residues pruned to eliminate duplicates Z: 45 33.319 2.085 0.765 0.602 0.864 0.409 CB 1.434 45 residues pruned to eliminate duplicates Z: 44 35.842 2.151 0.776 0.600 0.860 0.558 CB 1.511 44 residues pruned to eliminate duplicates Z: 83 58.143 2.257 0.861 0.603 0.915 0.646 CB 1.515 83 residues pruned to eliminate duplicates Z: 82 61.086 2.243 0.868 0.593 0.951 0.654 CB 1.559 82 residues pruned to eliminate duplicates Z: 83 61.362 2.249 0.875 0.592 0.939 0.683 CB 1.568 83 residues pruned to eliminate duplicates Z: 62 44.867 2.184 0.833 0.590 0.934 0.623 CB 1.409 62 residues pruned to eliminate duplicates Z: 41 41.662 2.170 0.786 0.650 0.950 0.550 CB 1.556 41 residues pruned to eliminate duplicates Z: 36 32.738 2.144 0.747 0.639 0.857 0.543 CB 1.512 36 residues pruned to eliminate duplicates Z: 81 61.736 2.249 0.842 0.598 0.938 0.675 CB 1.618 81 residues pruned to eliminate duplicates Z: 84 58.603 2.240 0.833 0.589 0.928 0.627 CB 1.550 84 residues pruned to eliminate duplicates Z: 82 53.353 2.242 0.749 0.589 0.926 0.679 CB 1.499 82 residues pruned to eliminate duplicates Z: 80 55.271 2.224 0.827 0.605 0.937 0.696 CB 1.479 80 residues pruned to eliminate duplicates Z: 60 37.633 2.177 0.668 0.563 0.864 0.610 CB 1.468 60 residues pruned to eliminate duplicates Z: 71 51.934 2.233 0.736 0.614 0.957 0.714 CB 1.502 71 residues pruned to eliminate duplicates Z: 90 53.097 2.224 0.680 0.565 0.921 0.708 CB 1.535 90 residues pruned to eliminate duplicates Z: 47 30.939 2.066 0.599 0.594 0.891 0.696 CB 1.416 47 residues pruned to eliminate duplicates Z: 67 36.934 2.127 0.518 0.523 0.924 0.545 CB 1.489 67 residues pruned to eliminate duplicates Z: 50 36.171 2.121 0.742 0.559 0.878 0.531 CB 1.505 50 residues pruned to eliminate duplicates Z: 33 18.950 2.065 0.392 0.535 0.875 0.531 CB 1.287 33 residues pruned to eliminate duplicates Z: 33 21.575 2.088 0.455 0.489 0.906 0.562 CB 1.401 33 residues pruned to eliminate duplicates Z: 31 24.379 2.067 0.510 0.500 0.967 0.533 CB 1.475 31 residues pruned to eliminate duplicates Z: 13 5.884 1.598 0.111 0.453 0.917 0.333 CB 1.095 13 residues pruned to eliminate duplicates Z: 142 76.321 2.225 0.857 0.557 0.929 0.702 CB 1.584 142 residues pruned to eliminate duplicates Z: 25 21.918 2.265 0.482 0.537 0.833 0.500 CB 1.542 25 residues pruned to eliminate duplicates Z: 32 22.771 2.112 0.511 0.518 0.903 0.452 CB 1.393 32 residues pruned to eliminate duplicates Z: 40 29.395 2.100 0.684 0.501 0.897 0.615 CB 1.483 40 residues pruned to eliminate duplicates Z: 32 24.814 2.068 0.545 0.506 0.968 0.516 CB 1.433 32 residues pruned to eliminate duplicates Z: 24 18.158 2.243 0.395 0.426 0.870 0.565 CB 1.502 24 residues pruned to eliminate duplicates Z: 31 20.481 2.075 0.427 0.474 0.900 0.567 CB 1.441 31 residues pruned to eliminate duplicates Z: 40 27.113 2.099 0.564 0.479 0.949 0.564 CB 1.424 40 residues pruned to eliminate duplicates Z: 7 9.257 1.955 0.575 0.498 1.000 0.833 CA 1.230 7 residues pruned to eliminate duplicates Z: 40 27.922 2.126 0.527 0.500 0.949 0.641 CB 1.451 40 residues pruned to eliminate duplicates Z: 39 26.572 2.151 0.531 0.463 0.921 0.579 CB 1.476 39 residues pruned to eliminate duplicates Z: 36 20.019 1.985 0.433 0.478 0.943 0.486 CB 1.291 36 residues pruned to eliminate duplicates Z: 124 60.503 2.187 0.720 0.524 0.935 0.642 CB 1.515 124 residues pruned to eliminate duplicates Z: 40 22.312 2.089 0.443 0.446 0.872 0.538 CB 1.436 40 residues pruned to eliminate duplicates Z: 35 21.006 2.050 0.374 0.451 0.971 0.500 CB 1.385 35 residues pruned to eliminate duplicates Z: 19 21.817 2.224 0.594 0.486 0.944 0.611 CB 1.558 19 residues pruned to eliminate duplicates Z: 20 17.821 2.189 0.540 0.367 0.895 0.632 CB 1.564 19 residues pruned to eliminate duplicates Z: 6 6.451 1.539 0.988 0.489 1.000 0.600 CA 0.953 Z: 28 30.952 2.382 0.620 0.460 0.963 0.556 CB 1.669 35 residues pruned to eliminate duplicates 6 1.887 1.543 0.300 0.212 1.000 0.400 CB 0.591 ? Z: 6 6.632 1.768 0.649 0.238 1.000 0.400 CA 1.378 6 residues pruned to eliminate duplicates Z: 39 30.115 2.152 0.586 0.509 0.947 0.579 CB 1.497 39 residues pruned to eliminate duplicates Z: 39 26.745 2.132 0.626 0.476 0.895 0.579 CB 1.434 39 residues pruned to eliminate duplicates Z: 6 4.960 1.718 0.507 0.314 0.800 0.400 CA 1.316 6 residues pruned to eliminate duplicates Z: 19 27.015 2.270 0.933 0.538 0.889 0.833 CB 1.573 19 residues pruned to eliminate duplicates Z: 19 24.703 2.142 0.675 0.474 1.000 0.611 CB 1.666 18 residues pruned to eliminate duplicates Z: 6 6.238 1.671 1.192 0.364 1.000 0.400 C 0.882 6 residues pruned to eliminate duplicates Z: 22 28.468 2.009 1.095 0.650 0.857 0.810 CA 1.497 22 residues pruned to eliminate duplicates Z: 22 22.735 1.939 0.900 0.633 0.905 0.714 CA 1.315 23 residues pruned to eliminate duplicates Z: 7 6.822 1.518 1.010 0.410 1.000 0.667 CA 1.003 7 residues pruned to eliminate duplicates Z: 22 29.655 1.990 0.956 0.674 0.952 0.762 CA 1.486 22 residues pruned to eliminate duplicates Z: 6 2.892 1.446 0.843 0.283 0.800 0.600 CA 0.775 6 residues pruned to eliminate duplicates Z: 23 28.237 2.035 0.922 0.617 0.955 0.682 CB 1.444 23 residues pruned to eliminate duplicates Z: 32 30.993 1.989 0.990 0.589 0.935 0.774 CB 1.380 35 residues pruned to eliminate duplicates Z: 6 2.785 1.630 0.376 0.216 0.800 0.400 CB 0.970 6 residues pruned to eliminate duplicates Z: 17 24.599 2.029 1.207 0.631 0.812 0.750 CB 1.495 17 residues pruned to eliminate duplicates Z: 12 9.949 1.809 1.018 0.421 0.727 0.455 CB 1.227 12 residues pruned to eliminate duplicates Z: 23 26.333 1.981 1.015 0.573 0.909 0.682 CB 1.441 23 residues pruned to eliminate duplicates Z: 23 23.745 1.948 0.952 0.548 0.909 0.591 CB 1.398 23 residues pruned to eliminate duplicates Z: 23 32.028 2.005 1.170 0.647 0.955 0.727 CB 1.434 23 residues pruned to eliminate duplicates Z: 8 4.385 1.282 0.374 0.550 0.857 0.571 C 1.045 5 residues pruned to eliminate duplicates Z: 6 11.242 2.199 0.525 0.591 1.000 0.600 CA 1.375 9 residues pruned to eliminate duplicates Z: 7 4.332 1.693 0.245 0.394 0.667 0.500 CA 1.408 7 residues pruned to eliminate duplicates Z: 22 17.025 1.879 0.457 0.471 0.905 0.286 CB 1.545 15 residues pruned to eliminate duplicates Z: 6 3.623 1.774 -0.074 0.456 0.800 0.600 CA 1.289 6 residues pruned to eliminate duplicates Z: 33 31.257 2.145 0.685 0.510 0.906 0.531 CB 1.671 26 residues pruned to eliminate duplicates Z: 7 5.922 1.573 0.624 0.510 0.833 0.833 N 1.124 7 residues pruned to eliminate duplicates Z: 60 57.159 2.272 0.922 0.574 0.949 0.695 CB 1.671 60 residues pruned to eliminate duplicates Z: 26 28.336 2.232 0.766 0.457 0.880 0.640 CB 1.707 26 residues pruned to eliminate duplicates Z: 33 27.161 2.132 0.531 0.472 0.938 0.594 CB 1.614 33 residues pruned to eliminate duplicates Z: 33 31.450 2.131 0.546 0.495 1.000 0.562 CB 1.697 33 residues pruned to eliminate duplicates Z: 17 22.942 2.217 0.833 0.417 0.938 0.562 CB 1.642 17 residues pruned to eliminate duplicates Z: 18 27.839 2.238 0.825 0.480 1.000 0.706 CB 1.686 18 residues pruned to eliminate duplicates Z: 14 14.445 2.019 0.764 0.362 0.846 0.538 CB 1.543 14 residues pruned to eliminate duplicates Z: 12 21.246 2.160 0.795 0.416 1.000 0.818 CA 1.804 12 residues pruned to eliminate duplicates Z: 16 16.748 1.959 1.002 0.386 0.800 0.600 CB 1.556 16 residues pruned to eliminate duplicates Z: 33 35.306 2.127 0.748 0.526 0.969 0.562 CB 1.689 33 residues pruned to eliminate duplicates Z: 19 27.527 2.216 0.547 0.753 0.889 0.722 CB 1.699 19 residues pruned to eliminate duplicates Z: 132 72.253 2.225 0.865 0.585 0.885 0.702 CB 1.584 132 residues pruned to eliminate duplicates Z: 37 51.116 2.276 1.061 0.664 0.944 0.639 CB 1.652 37 residues pruned to eliminate duplicates Z: 46 52.628 2.342 0.798 0.602 0.956 0.711 CB 1.770 46 residues pruned to eliminate duplicates Z: 82 70.133 2.272 0.918 0.568 0.975 0.728 CB 1.717 82 residues pruned to eliminate duplicates Z: 25 19.443 2.016 0.568 0.544 0.792 0.625 CB 1.519 25 residues pruned to eliminate duplicates Z: 34 49.473 2.257 0.963 0.679 0.939 0.697 CB 1.755 34 residues pruned to eliminate duplicates Z: 136 70.831 2.188 0.789 0.541 0.911 0.711 CB 1.642 135 residues pruned to eliminate duplicates Z: 16 36.758 2.397 0.743 0.774 1.000 0.533 CA 1.784 16 residues pruned to eliminate duplicates Z: 131 80.822 2.266 0.904 0.580 0.915 0.692 CB 1.661 131 residues pruned to eliminate duplicates Z: 34 55.428 2.291 1.023 0.699 1.000 0.697 CB 1.736 34 residues pruned to eliminate duplicates Z: 99 72.931 2.291 0.939 0.544 0.939 0.694 CB 1.691 99 residues pruned to eliminate duplicates Z: 92 73.794 2.288 0.929 0.586 0.956 0.714 CB 1.689 92 residues pruned to eliminate duplicates Z: 131 78.257 2.251 0.863 0.594 0.923 0.723 CB 1.622 131 residues pruned to eliminate duplicates Z: 47 51.945 2.296 0.881 0.598 0.935 0.717 CB 1.728 47 residues pruned to eliminate duplicates Z: 81 65.416 2.291 0.921 0.563 0.925 0.713 CB 1.691 81 residues pruned to eliminate duplicates Z: 132 78.912 2.247 0.886 0.577 0.939 0.725 CB 1.608 132 residues pruned to eliminate duplicates Z: 47 48.314 2.294 0.835 0.606 0.891 0.674 CB 1.717 47 residues pruned to eliminate duplicates Z: 48 51.111 2.258 0.969 0.608 0.915 0.660 CB 1.654 48 residues pruned to eliminate duplicates Z: 50 49.646 2.264 0.864 0.589 0.918 0.673 CB 1.680 50 residues pruned to eliminate duplicates Z: 50 51.156 2.292 0.865 0.589 0.898 0.673 CB 1.748 50 residues pruned to eliminate duplicates Z: 50 50.611 2.284 0.889 0.565 0.918 0.653 CB 1.714 50 residues pruned to eliminate duplicates Z: 47 47.879 2.257 0.878 0.590 0.913 0.739 CB 1.673 47 residues pruned to eliminate duplicates Z: 52 43.135 2.235 0.683 0.564 0.922 0.667 CB 1.637 52 residues pruned to eliminate duplicates Z: 47 48.363 2.281 0.727 0.616 0.935 0.696 CB 1.734 47 residues pruned to eliminate duplicates Z: 48 45.220 2.272 0.728 0.574 0.915 0.702 CB 1.710 48 residues pruned to eliminate duplicates Z: 132 79.563 2.249 0.894 0.593 0.924 0.664 CB 1.618 132 residues pruned to eliminate duplicates Z: 100 69.728 2.262 0.916 0.556 0.929 0.747 CB 1.648 100 residues pruned to eliminate duplicates Z: 102 68.356 2.245 0.889 0.566 0.931 0.713 CB 1.616 102 residues pruned to eliminate duplicates Z: 144 80.816 2.221 0.882 0.597 0.916 0.692 CB 1.608 144 residues pruned to eliminate duplicates Z: 51 45.934 2.261 0.782 0.591 0.880 0.700 CB 1.679 51 residues pruned to eliminate duplicates Z: 88 64.470 2.223 0.908 0.545 0.920 0.690 CB 1.696 88 residues pruned to eliminate duplicates Z: 48 44.215 2.259 0.830 0.624 0.851 0.745 CB 1.631 48 residues pruned to eliminate duplicates Z: 128 78.380 2.246 0.829 0.606 0.945 0.717 CB 1.621 128 residues pruned to eliminate duplicates Z: 147 89.039 2.260 0.901 0.595 0.952 0.726 CB 1.645 153 residues pruned to eliminate duplicates Z: 6 4.358 1.562 0.696 0.324 1.000 0.600 N 0.893 6 residues pruned to eliminate duplicates Z: 80 69.228 2.304 0.952 0.595 0.924 0.722 CB 1.711 80 residues pruned to eliminate duplicates Z: 48 55.633 2.277 0.952 0.626 0.979 0.702 CB 1.657 48 residues pruned to eliminate duplicates Z: 82 70.532 2.287 0.914 0.570 0.975 0.728 CB 1.716 82 residues pruned to eliminate duplicates Z: 93 71.163 2.245 0.960 0.589 0.924 0.739 CB 1.676 93 residues pruned to eliminate duplicates Z: 47 54.432 2.323 0.872 0.639 0.957 0.783 CB 1.694 47 residues pruned to eliminate duplicates Z: 80 74.896 2.312 1.029 0.581 0.962 0.734 CB 1.727 80 residues pruned to eliminate duplicates Z: 51 53.006 2.246 0.886 0.607 0.940 0.700 CB 1.701 51 residues pruned to eliminate duplicates Z: 50 52.734 2.289 0.857 0.613 0.918 0.673 CB 1.735 50 residues pruned to eliminate duplicates Z: 37 36.868 2.242 0.812 0.493 0.917 0.778 CB 1.661 37 residues pruned to eliminate duplicates Z: 83 69.451 2.268 0.896 0.586 0.976 0.744 CB 1.683 83 residues pruned to eliminate duplicates Z: 33 25.456 2.096 0.638 0.429 0.906 0.562 CB 1.558 33 residues pruned to eliminate duplicates Z: 37 37.464 2.181 0.851 0.496 0.972 0.750 CB 1.598 37 residues pruned to eliminate duplicates Z: 89 56.195 2.160 0.862 0.575 0.898 0.682 CB 1.544 89 residues pruned to eliminate duplicates Z: 84 64.092 2.243 0.908 0.576 0.952 0.759 CB 1.605 84 residues pruned to eliminate duplicates Z: 131 81.863 2.244 0.930 0.608 0.915 0.723 CB 1.635 131 residues pruned to eliminate duplicates Z: 38 43.428 2.203 1.081 0.532 0.946 0.676 CB 1.594 38 residues pruned to eliminate duplicates Z: 78 64.009 2.231 0.861 0.610 0.974 0.688 CB 1.625 78 residues pruned to eliminate duplicates Z: 34 41.321 2.190 1.120 0.528 0.939 0.667 CB 1.604 34 residues pruned to eliminate duplicates Z: 52 47.740 2.212 1.030 0.510 0.941 0.706 CB 1.566 52 residues pruned to eliminate duplicates Z: 89 58.006 2.172 0.844 0.573 0.955 0.648 CB 1.508 89 residues pruned to eliminate duplicates Z: 51 40.445 2.188 0.957 0.509 0.860 0.640 CB 1.539 51 residues pruned to eliminate duplicates Z: 82 73.150 2.259 0.995 0.602 0.963 0.728 CB 1.700 82 residues pruned to eliminate duplicates Z: 36 39.478 2.168 1.085 0.479 0.943 0.629 CB 1.599 36 residues pruned to eliminate duplicates Z: 83 61.739 2.207 0.928 0.583 0.951 0.695 CB 1.555 83 residues pruned to eliminate duplicates Z: 42 47.682 2.249 1.078 0.534 0.927 0.610 CB 1.662 42 residues pruned to eliminate duplicates Z: 99 62.605 2.188 0.932 0.570 0.939 0.633 CB 1.489 99 residues pruned to eliminate duplicates Z: 129 83.310 2.249 0.962 0.597 0.945 0.656 CB 1.610 129 residues pruned to eliminate duplicates Z: 85 56.548 2.198 0.875 0.572 0.917 0.702 CB 1.524 85 residues pruned to eliminate duplicates Z: 38 42.238 2.202 1.069 0.519 0.973 0.703 CB 1.537 38 residues pruned to eliminate duplicates Z: 103 78.084 2.224 1.007 0.618 0.971 0.755 CB 1.596 103 residues pruned to eliminate duplicates Z: 34 35.223 2.207 1.004 0.505 0.879 0.727 CB 1.570 34 residues pruned to eliminate duplicates Z: 83 58.334 2.210 0.905 0.596 0.902 0.683 CB 1.547 83 residues pruned to eliminate duplicates Z: 58 41.529 2.176 0.960 0.524 0.912 0.632 CB 1.382 58 residues pruned to eliminate duplicates Z: 79 62.509 2.246 0.988 0.612 0.910 0.744 CB 1.566 79 residues pruned to eliminate duplicates Z: 39 43.527 2.163 0.921 0.541 0.974 0.789 CB 1.676 39 residues pruned to eliminate duplicates Z: 83 66.503 2.251 0.959 0.599 0.927 0.695 CB 1.636 83 residues pruned to eliminate duplicates Z: 88 58.203 2.191 0.875 0.581 0.908 0.690 CB 1.548 88 residues pruned to eliminate duplicates Z: 48 46.299 2.203 1.016 0.538 0.936 0.745 CB 1.564 48 residues pruned to eliminate duplicates Z: 90 55.007 2.144 0.943 0.569 0.888 0.708 CB 1.476 90 residues pruned to eliminate duplicates Z: 56 49.187 2.202 0.991 0.533 0.945 0.745 CB 1.549 56 residues pruned to eliminate duplicates Z: 106 67.783 2.194 0.946 0.578 0.933 0.724 CB 1.540 106 residues pruned to eliminate duplicates Z: 98 62.913 2.217 0.953 0.569 0.897 0.711 CB 1.539 98 residues pruned to eliminate duplicates Z: 93 67.461 2.208 0.917 0.581 0.935 0.696 CB 1.645 93 residues pruned to eliminate duplicates Z: 99 61.337 2.216 0.898 0.565 0.908 0.673 CB 1.524 99 residues pruned to eliminate duplicates Z: 57 46.394 2.154 0.933 0.502 0.964 0.679 CB 1.542 57 residues pruned to eliminate duplicates Z: 54 38.705 2.180 0.866 0.543 0.868 0.566 CB 1.444 54 residues pruned to eliminate duplicates Z: 72 49.174 2.201 0.882 0.501 0.944 0.704 CB 1.492 72 residues pruned to eliminate duplicates Z: 19 14.580 1.890 0.705 0.456 0.889 0.444 CB 1.255 19 residues pruned to eliminate duplicates Z: 138 72.200 2.180 0.886 0.581 0.905 0.672 CB 1.534 138 residues pruned to eliminate duplicates Z: 42 32.621 2.077 0.846 0.602 0.805 0.707 CB 1.498 42 residues pruned to eliminate duplicates Z: 88 59.239 2.184 0.946 0.565 0.931 0.678 CB 1.507 88 residues pruned to eliminate duplicates Z: 46 32.296 2.106 0.731 0.585 0.844 0.600 CB 1.441 46 residues pruned to eliminate duplicates Z: 90 52.706 2.161 0.805 0.549 0.921 0.652 CB 1.482 90 residues pruned to eliminate duplicates Z: 77 59.673 2.230 0.886 0.593 0.934 0.750 CB 1.593 77 residues pruned to eliminate duplicates Z: 88 56.965 2.185 0.893 0.566 0.920 0.644 CB 1.507 88 residues pruned to eliminate duplicates Z: 71 41.660 2.115 0.785 0.559 0.871 0.686 CB 1.429 71 residues pruned to eliminate duplicates Z: 83 53.479 2.166 0.899 0.552 0.902 0.671 CB 1.512 83 residues pruned to eliminate duplicates Z: 83 60.487 2.205 0.899 0.587 0.939 0.744 CB 1.563 83 residues pruned to eliminate duplicates Z: 85 60.757 2.216 0.944 0.591 0.929 0.762 CB 1.519 85 residues pruned to eliminate duplicates Z: 53 41.831 2.154 0.785 0.600 0.923 0.635 CB 1.486 53 residues pruned to eliminate duplicates Z: 86 56.806 2.176 0.818 0.580 0.929 0.694 CB 1.552 86 residues pruned to eliminate duplicates Z: 133 81.803 2.227 0.916 0.585 0.962 0.659 CB 1.598 133 residues pruned to eliminate duplicates Z: 89 55.517 2.187 0.833 0.569 0.909 0.739 CB 1.519 89 residues pruned to eliminate duplicates Z: 38 38.105 2.180 0.751 0.637 0.919 0.730 CB 1.570 38 residues pruned to eliminate duplicates Z: 99 63.020 2.187 0.931 0.577 0.939 0.684 CB 1.491 99 residues pruned to eliminate duplicates Z: 68 50.317 2.176 0.889 0.595 0.910 0.642 CB 1.500 68 residues pruned to eliminate duplicates Z: 41 35.707 2.136 0.753 0.612 0.900 0.550 CB 1.506 41 residues pruned to eliminate duplicates Z: 97 63.214 2.201 0.903 0.586 0.948 0.688 CB 1.496 97 residues pruned to eliminate duplicates Z: 82 56.094 2.221 0.840 0.592 0.938 0.728 CB 1.489 82 residues pruned to eliminate duplicates Z: 84 58.913 2.181 0.948 0.585 0.928 0.675 CB 1.513 84 residues pruned to eliminate duplicates Z: 79 58.829 2.199 0.859 0.600 0.936 0.679 CB 1.582 79 residues pruned to eliminate duplicates Z: 99 62.883 2.213 0.865 0.570 0.939 0.704 CB 1.531 99 residues pruned to eliminate duplicates Z: 89 59.551 2.190 0.904 0.569 0.920 0.670 CB 1.548 89 residues pruned to eliminate duplicates Z: 77 57.843 2.222 0.896 0.584 0.961 0.711 CB 1.512 77 residues pruned to eliminate duplicates Z: 117 67.558 2.189 0.884 0.584 0.897 0.595 CB 1.566 117 residues pruned to eliminate duplicates Z: 42 40.172 2.211 0.833 0.642 0.902 0.610 CB 1.501 42 residues pruned to eliminate duplicates Z: 88 57.246 2.203 0.814 0.559 0.943 0.655 CB 1.539 88 residues pruned to eliminate duplicates Z: 32 33.726 2.178 0.699 0.683 0.903 0.516 CB 1.532 32 residues pruned to eliminate duplicates Z: 44 32.313 2.089 0.671 0.593 0.884 0.605 CB 1.462 44 residues pruned to eliminate duplicates Z: 44 44.164 2.217 0.898 0.658 0.953 0.698 CB 1.450 44 residues pruned to eliminate duplicates Z: 76 65.789 2.255 1.005 0.631 0.960 0.760 CB 1.547 76 residues pruned to eliminate duplicates Z: 125 82.126 2.259 0.974 0.626 0.944 0.718 CB 1.557 125 residues pruned to eliminate duplicates 373 residues left after pruning, divided into chains as follows: A: 23 B: 58 C: 68 D: 64 E: 160 CC for partial structure against native data = 42.27 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.461, Connect. = 0.689 for dens.mod. cycle 1 = 0.300, Contrast = 0.539, Connect. = 0.725 for dens.mod. cycle 2 = 0.300, Contrast = 0.649, Connect. = 0.759 for dens.mod. cycle 3 = 0.300, Contrast = 0.662, Connect. = 0.763 for dens.mod. cycle 4 = 0.300, Contrast = 0.675, Connect. = 0.767 for dens.mod. cycle 5 = 0.300, Contrast = 0.680, Connect. = 0.769 for dens.mod. cycle 6 = 0.300, Contrast = 0.685, Connect. = 0.770 for dens.mod. cycle 7 = 0.300, Contrast = 0.686, Connect. = 0.771 for dens.mod. cycle 8 = 0.300, Contrast = 0.688, Connect. = 0.772 for dens.mod. cycle 9 = 0.300, Contrast = 0.689, Connect. = 0.773 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2855 peaks > 0.5 sigma used to seed fragment search Space for about 535 unique residues taking solvent into account 598 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 42.609 2.358 1.109 0.814 0.882 0.647 CA 1.793 B: 14 27.658 2.227 0.749 0.810 0.846 0.769 CA 1.777 C: 16 35.692 2.220 0.867 0.874 1.000 0.867 CB 1.618 D: 14 28.961 2.239 0.824 0.793 0.846 0.769 CB 1.797 14 residues pruned to eliminate duplicates E: 18 46.133 2.315 1.236 0.814 0.941 0.529 CA 1.748 19 residues pruned to eliminate duplicates F: 17 28.327 2.277 0.584 0.754 0.938 0.750 CB 1.670 15 residues pruned to eliminate duplicates G: 15 27.341 2.278 0.648 0.811 0.929 0.571 CB 1.598 15 residues pruned to eliminate duplicates H: 17 36.958 2.385 0.847 0.825 0.875 0.562 CA 1.809 17 residues pruned to eliminate duplicates I: 15 31.263 2.406 0.704 0.802 0.857 0.643 CB 1.827 15 residues pruned to eliminate duplicates J: 15 39.558 2.310 1.022 0.872 1.000 0.857 CB 1.649 16 residues pruned to eliminate duplicates K: 46 38.036 2.242 0.645 0.534 1.000 0.711 CB 1.487 L: 18 41.385 2.305 0.998 0.830 0.941 0.765 CA 1.741 18 residues pruned to eliminate duplicates M: 15 32.443 2.319 0.627 0.883 0.929 0.929 CA 1.790 N: 18 34.856 2.259 0.963 0.811 0.882 0.647 CB 1.648 18 residues pruned to eliminate duplicates O: 16 34.874 2.391 0.642 0.793 1.000 0.733 CB 1.774 16 residues pruned to eliminate duplicates P: 28 25.266 2.174 0.580 0.612 0.926 0.667 CB 1.375 Q: 15 34.901 2.308 0.733 0.896 1.000 0.857 CB 1.672 15 residues pruned to eliminate duplicates R: 15 33.351 2.245 0.735 0.892 1.000 0.929 CB 1.644 15 residues pruned to eliminate duplicates S: 16 31.072 2.200 0.676 0.896 1.000 0.733 CB 1.559 16 residues pruned to eliminate duplicates T: 16 33.151 2.230 0.638 0.887 1.000 0.867 CB 1.690 15 residues pruned to eliminate duplicates U: 130 69.120 2.203 0.860 0.552 0.907 0.636 CB 1.556 37 residues pruned to eliminate duplicates V: 82 65.502 2.306 0.808 0.569 0.963 0.654 CB 1.696 55 residues pruned to eliminate duplicates W: 15 38.604 2.313 0.909 0.881 1.000 0.714 CB 1.692 15 residues pruned to eliminate duplicates X: 18 21.721 2.213 0.481 0.572 0.941 0.706 CB 1.594 18 residues pruned to eliminate duplicates Y: 82 52.004 2.183 0.825 0.579 0.889 0.630 CB 1.512 85 residues pruned to eliminate duplicates Z: 24 22.029 2.089 0.661 0.435 0.913 0.609 CB 1.551 Z: 129 79.062 2.287 0.812 0.601 0.945 0.711 CB 1.621 105 residues pruned to eliminate duplicates Z: 15 36.264 2.304 0.898 0.845 0.929 0.571 CA 1.775 15 residues pruned to eliminate duplicates Z: 41 21.122 2.026 0.428 0.455 0.875 0.625 CB 1.381 33 residues pruned to eliminate duplicates Z: 15 24.351 2.305 0.413 0.852 0.857 0.857 CA 1.724 15 residues pruned to eliminate duplicates Z: 11 16.290 2.084 0.918 0.888 0.800 0.600 CB 1.160 11 residues pruned to eliminate duplicates Z: 15 40.969 2.337 0.925 0.909 1.000 0.643 CB 1.727 15 residues pruned to eliminate duplicates Z: 82 54.078 2.245 0.698 0.600 0.914 0.753 CB 1.569 82 residues pruned to eliminate duplicates Z: 51 40.323 2.219 0.880 0.464 0.880 0.680 CB 1.611 51 residues pruned to eliminate duplicates Z: 48 45.043 2.187 0.971 0.540 0.915 0.681 CB 1.602 48 residues pruned to eliminate duplicates Z: 47 57.602 2.272 0.889 0.672 0.978 0.717 CB 1.726 44 residues pruned to eliminate duplicates Z: 33 34.142 2.144 0.678 0.516 0.969 0.562 CB 1.704 24 residues pruned to eliminate duplicates Z: 125 79.273 2.261 0.887 0.598 0.927 0.685 CB 1.638 125 residues pruned to eliminate duplicates Z: 128 83.173 2.300 0.870 0.603 0.945 0.677 CB 1.646 129 residues pruned to eliminate duplicates Z: 15 23.913 2.287 0.508 0.846 0.857 0.571 CA 1.606 15 residues pruned to eliminate duplicates Z: 134 79.127 2.256 0.811 0.598 0.955 0.677 CB 1.602 134 residues pruned to eliminate duplicates Z: 19 37.201 2.224 1.060 0.739 0.944 0.667 CA 1.635 19 residues pruned to eliminate duplicates Z: 95 68.702 2.217 0.899 0.563 0.936 0.723 CB 1.691 94 residues pruned to eliminate duplicates Z: 11 14.698 2.086 0.602 0.866 0.900 0.800 CB 1.132 11 residues pruned to eliminate duplicates Z: 48 47.017 2.234 0.923 0.529 0.936 0.723 CB 1.657 48 residues pruned to eliminate duplicates Z: 32 46.941 2.264 1.012 0.684 0.935 0.742 CB 1.671 32 residues pruned to eliminate duplicates Z: 17 29.207 2.096 0.692 0.897 1.000 0.812 CB 1.473 17 residues pruned to eliminate duplicates Z: 20 27.481 2.214 0.456 0.601 0.947 0.684 CB 1.875 20 residues pruned to eliminate duplicates Z: 17 43.448 2.460 0.927 0.821 0.938 0.562 CA 1.849 17 residues pruned to eliminate duplicates Z: 10 20.286 2.143 0.714 0.804 0.889 0.889 CA 1.589 Z: 19 29.487 2.196 0.596 0.785 0.944 0.611 CA 1.633 19 residues pruned to eliminate duplicates Z: 17 28.661 2.256 0.581 0.787 0.938 0.750 CA 1.665 17 residues pruned to eliminate duplicates Z: 41 25.230 2.078 0.845 0.396 0.825 0.550 CB 1.407 41 residues pruned to eliminate duplicates Z: 28 24.934 2.054 0.502 0.514 0.963 0.593 CB 1.593 28 residues pruned to eliminate duplicates Z: 17 35.705 2.348 0.738 0.806 0.938 0.562 CA 1.787 17 residues pruned to eliminate duplicates Z: 16 27.820 2.222 0.566 0.856 1.000 0.667 CA 1.522 16 residues pruned to eliminate duplicates Z: 17 32.876 2.284 0.749 0.815 0.875 0.688 CA 1.788 17 residues pruned to eliminate duplicates Z: 26 23.498 2.026 0.528 0.608 0.840 0.640 CA 1.630 26 residues pruned to eliminate duplicates Z: 134 82.493 2.266 0.857 0.609 0.970 0.684 CB 1.580 128 residues pruned to eliminate duplicates Z: 16 32.078 2.194 0.638 0.908 1.000 0.933 CB 1.637 16 residues pruned to eliminate duplicates Z: 11 20.985 2.187 0.722 0.870 0.900 0.600 CA 1.428 11 residues pruned to eliminate duplicates Z: 11 15.466 1.885 0.405 0.801 0.900 0.700 CA 1.578 11 residues pruned to eliminate duplicates Z: 7 11.696 2.071 0.701 0.792 0.833 0.667 CB 1.259 7 residues pruned to eliminate duplicates Z: 37 34.902 2.191 0.845 0.476 0.917 0.722 CB 1.608 37 residues pruned to eliminate duplicates Z: 24 23.706 2.128 0.498 0.547 0.870 0.609 CB 1.704 24 residues pruned to eliminate duplicates Z: 15 43.967 2.313 1.136 0.854 0.929 0.643 CB 1.891 15 residues pruned to eliminate duplicates Z: 8 14.084 2.034 0.715 0.641 1.000 0.286 CB 1.337 8 residues pruned to eliminate duplicates Z: 12 21.060 2.221 0.971 0.458 0.909 0.818 CB 1.665 13 residues pruned to eliminate duplicates Z: 124 76.437 2.276 0.898 0.599 0.894 0.699 CB 1.623 124 residues pruned to eliminate duplicates Z: 15 14.164 2.065 0.451 0.420 0.857 0.571 CA 1.603 15 residues pruned to eliminate duplicates Z: 16 30.399 2.148 0.798 0.869 1.000 0.733 CB 1.484 16 residues pruned to eliminate duplicates Z: 15 20.886 2.193 1.054 0.476 0.857 0.643 CB 1.482 15 residues pruned to eliminate duplicates Z: 128 75.932 2.280 0.852 0.581 0.921 0.677 CB 1.602 128 residues pruned to eliminate duplicates Z: 31 44.127 2.301 0.688 0.688 1.000 0.833 CB 1.747 31 residues pruned to eliminate duplicates Z: 135 76.822 2.263 0.793 0.586 0.918 0.679 CB 1.640 136 residues pruned to eliminate duplicates Z: 19 37.392 2.214 0.876 0.805 1.000 0.722 CA 1.625 19 residues pruned to eliminate duplicates Z: 11 18.229 2.144 0.265 0.917 1.000 1.000 CA 1.500 11 residues pruned to eliminate duplicates Z: 22 29.016 2.015 1.133 0.658 0.857 0.762 CB 1.483 10 residues pruned to eliminate duplicates Z: 11 27.226 2.144 1.435 0.520 1.000 0.800 CB 1.617 11 residues pruned to eliminate duplicates Z: 11 12.975 1.942 0.220 0.878 1.000 0.900 CB 1.257 11 residues pruned to eliminate duplicates Z: 95 57.590 2.252 0.701 0.567 0.915 0.681 CB 1.588 95 residues pruned to eliminate duplicates Z: 28 22.466 2.163 0.450 0.574 0.926 0.593 CB 1.387 28 residues pruned to eliminate duplicates Z: 86 51.308 2.170 0.778 0.569 0.906 0.671 CB 1.490 86 residues pruned to eliminate duplicates Z: 18 22.640 2.097 0.474 0.766 0.882 0.471 CA 1.590 18 residues pruned to eliminate duplicates Z: 19 22.310 2.213 0.726 0.472 1.000 0.611 CB 1.416 19 residues pruned to eliminate duplicates Z: 15 29.861 2.324 0.569 0.857 0.929 0.643 CA 1.737 15 residues pruned to eliminate duplicates Z: 22 27.012 1.955 0.936 0.637 0.952 0.714 CA 1.438 22 residues pruned to eliminate duplicates Z: 100 69.738 2.251 0.936 0.553 0.929 0.727 CB 1.644 100 residues pruned to eliminate duplicates Z: 21 19.335 2.288 0.543 0.474 0.800 0.500 CB 1.572 21 residues pruned to eliminate duplicates Z: 16 34.563 2.214 0.765 0.814 1.000 0.667 CA 1.738 16 residues pruned to eliminate duplicates Z: 14 26.836 2.203 0.754 0.780 0.846 0.769 CA 1.778 14 residues pruned to eliminate duplicates Z: 33 27.483 2.138 0.599 0.520 0.875 0.625 CB 1.593 33 residues pruned to eliminate duplicates Z: 48 52.255 2.283 1.071 0.604 0.894 0.638 CB 1.634 48 residues pruned to eliminate duplicates Z: 41 27.256 2.085 0.565 0.495 0.900 0.525 CB 1.475 40 residues pruned to eliminate duplicates Z: 13 20.040 2.300 0.964 0.588 0.750 0.750 CB 1.569 13 residues pruned to eliminate duplicates Z: 80 70.291 2.288 1.035 0.593 0.924 0.722 CB 1.681 80 residues pruned to eliminate duplicates Z: 8 22.627 2.305 0.747 0.762 1.000 0.857 CB 1.683 8 residues pruned to eliminate duplicates Z: 19 27.753 2.176 1.025 0.539 0.944 0.667 CB 1.513 19 residues pruned to eliminate duplicates Z: 44 52.950 2.354 0.937 0.613 0.907 0.674 CB 1.754 44 residues pruned to eliminate duplicates Z: 18 39.714 2.320 0.979 0.769 0.941 0.647 CB 1.756 18 residues pruned to eliminate duplicates Z: 33 33.463 2.136 0.650 0.541 0.938 0.562 CB 1.720 33 residues pruned to eliminate duplicates Z: 16 32.096 2.163 0.755 0.888 1.000 0.933 CB 1.573 16 residues pruned to eliminate duplicates Z: 18 11.198 1.752 0.311 0.456 0.882 0.471 C 1.402 18 residues pruned to eliminate duplicates Z: 15 29.936 2.272 0.499 0.858 1.000 0.714 CA 1.729 15 residues pruned to eliminate duplicates Z: 13 19.725 1.946 0.940 0.580 0.917 0.667 C 1.522 13 residues pruned to eliminate duplicates Z: 104 50.183 2.134 0.765 0.530 0.893 0.670 CB 1.427 210 residues pruned to eliminate duplicates Z: 22 24.557 2.002 0.831 0.639 0.905 0.762 CB 1.419 22 residues pruned to eliminate duplicates Z: 6 4.729 1.859 0.011 0.579 0.800 0.600 CB 1.304 6 residues pruned to eliminate duplicates Z: 46 34.667 2.134 0.673 0.580 0.911 0.622 CB 1.471 Z: 9 17.825 2.067 1.017 0.376 1.000 0.500 C 1.726 9 residues pruned to eliminate duplicates Z: 12 15.127 1.916 0.520 0.859 0.909 0.909 CB 1.268 Z: 127 82.523 2.296 0.865 0.611 0.937 0.675 CB 1.650 144 residues pruned to eliminate duplicates Z: 61 46.063 2.178 0.941 0.494 0.900 0.667 CB 1.574 61 residues pruned to eliminate duplicates Z: 96 64.876 2.252 0.797 0.580 0.937 0.684 CB 1.626 96 residues pruned to eliminate duplicates Z: 11 19.604 1.982 0.592 0.897 1.000 0.800 CA 1.406 11 residues pruned to eliminate duplicates Z: 11 20.055 2.148 0.475 0.905 1.000 1.000 CA 1.424 16 residues pruned to eliminate duplicates Z: 15 14.055 1.955 0.840 0.346 0.857 0.643 CB 1.440 15 residues pruned to eliminate duplicates Z: 97 75.109 2.315 0.937 0.593 0.938 0.729 CB 1.668 97 residues pruned to eliminate duplicates Z: 10 16.611 2.009 0.421 0.892 1.000 0.889 CB 1.393 10 residues pruned to eliminate duplicates Z: 83 71.485 2.276 0.963 0.568 0.951 0.732 CB 1.739 83 residues pruned to eliminate duplicates Z: 9 21.381 2.063 0.966 0.697 1.000 0.750 CB 1.556 9 residues pruned to eliminate duplicates Z: 15 37.530 2.269 0.963 0.897 1.000 0.571 CB 1.612 15 residues pruned to eliminate duplicates Z: 46 52.892 2.335 0.937 0.571 0.933 0.689 CA 1.744 46 residues pruned to eliminate duplicates Z: 59 55.890 2.351 0.956 0.567 0.879 0.655 CB 1.702 59 residues pruned to eliminate duplicates Z: 11 14.881 1.906 0.553 0.778 0.900 0.600 CB 1.383 11 residues pruned to eliminate duplicates Z: 12 15.897 1.949 0.488 0.858 1.000 0.727 CB 1.216 12 residues pruned to eliminate duplicates Z: 11 18.397 2.089 0.671 0.857 0.900 0.600 CA 1.364 11 residues pruned to eliminate duplicates Z: 11 16.343 2.128 0.406 0.800 0.900 0.600 CA 1.476 11 residues pruned to eliminate duplicates Z: 31 18.617 2.031 0.466 0.492 0.933 0.567 CB 1.233 28 residues pruned to eliminate duplicates Z: 35 34.636 2.144 0.748 0.649 0.912 0.676 CB 1.513 35 residues pruned to eliminate duplicates Z: 12 21.951 2.149 0.885 0.489 1.000 0.818 CB 1.652 12 residues pruned to eliminate duplicates Z: 82 57.240 2.182 0.869 0.590 0.926 0.741 CB 1.546 144 residues pruned to eliminate duplicates Z: 15 37.808 2.291 0.885 0.908 1.000 0.500 CB 1.663 15 residues pruned to eliminate duplicates Z: 116 78.765 2.297 0.890 0.583 0.948 0.704 CB 1.648 Z: 19 31.024 2.220 0.717 0.776 0.889 0.611 CA 1.692 19 residues pruned to eliminate duplicates Z: 84 58.265 2.230 0.758 0.592 0.964 0.699 CB 1.550 70 residues pruned to eliminate duplicates Z: 11 16.459 1.847 0.516 0.899 1.000 0.800 CA 1.329 11 residues pruned to eliminate duplicates Z: 46 53.488 2.334 0.925 0.628 0.911 0.622 CB 1.727 46 residues pruned to eliminate duplicates Z: 31 31.554 2.063 0.699 0.534 0.967 0.700 CB 1.644 31 residues pruned to eliminate duplicates Z: 6 5.948 1.478 0.482 0.766 1.000 1.000 CA 0.959 6 residues pruned to eliminate duplicates Z: 46 45.020 2.253 0.946 0.462 0.933 0.622 CB 1.705 46 residues pruned to eliminate duplicates Z: 96 63.243 2.248 0.854 0.586 0.926 0.674 CB 1.547 96 residues pruned to eliminate duplicates Z: 10 20.637 2.146 0.690 0.895 1.000 0.667 CB 1.360 15 residues pruned to eliminate duplicates Z: 11 22.208 2.130 0.695 0.883 1.000 0.700 CA 1.407 11 residues pruned to eliminate duplicates Z: 35 28.416 2.205 0.532 0.490 0.971 0.500 CB 1.501 35 residues pruned to eliminate duplicates Z: 58 50.216 2.239 0.853 0.506 0.947 0.719 CB 1.682 58 residues pruned to eliminate duplicates Z: 31 33.703 2.144 0.984 0.497 0.900 0.567 CB 1.612 31 residues pruned to eliminate duplicates Z: 95 63.133 2.265 0.853 0.570 0.926 0.702 CB 1.566 95 residues pruned to eliminate duplicates Z: 21 8.111 1.768 0.252 0.481 0.850 0.400 CB 0.983 17 residues pruned to eliminate duplicates Z: 41 26.976 2.084 0.593 0.534 0.875 0.600 CB 1.420 43 residues pruned to eliminate duplicates Z: 17 30.783 2.275 0.741 0.778 0.938 0.688 CB 1.621 17 residues pruned to eliminate duplicates Z: 26 14.627 1.898 0.313 0.437 0.920 0.600 CB 1.362 26 residues pruned to eliminate duplicates Z: 22 31.859 2.022 0.930 0.712 1.000 0.810 CB 1.470 22 residues pruned to eliminate duplicates Z: 40 48.870 2.299 1.149 0.481 0.949 0.692 CB 1.702 40 residues pruned to eliminate duplicates Z: 13 13.129 1.882 0.182 0.793 0.917 0.667 CB 1.437 13 residues pruned to eliminate duplicates Z: 25 21.496 2.062 0.501 0.514 0.833 0.625 CB 1.678 25 residues pruned to eliminate duplicates Z: 37 45.787 2.222 1.005 0.569 0.972 0.667 CB 1.648 37 residues pruned to eliminate duplicates Z: 11 16.092 2.099 0.746 0.875 0.900 0.700 CB 1.123 11 residues pruned to eliminate duplicates Z: 17 25.970 2.261 0.500 0.749 0.938 0.750 CA 1.635 17 residues pruned to eliminate duplicates Z: 19 24.051 2.092 0.605 0.779 0.833 0.722 CB 1.584 19 residues pruned to eliminate duplicates Z: 128 78.021 2.295 0.838 0.602 0.921 0.661 CB 1.617 128 residues pruned to eliminate duplicates Z: 82 62.337 2.237 0.939 0.591 0.951 0.765 CB 1.540 82 residues pruned to eliminate duplicates Z: 11 15.482 2.021 0.254 0.783 1.000 0.800 CB 1.506 11 residues pruned to eliminate duplicates Z: 12 20.828 1.971 0.928 0.740 0.909 0.909 CA 1.466 12 residues pruned to eliminate duplicates Z: 85 57.355 2.216 0.803 0.579 0.952 0.679 CB 1.524 85 residues pruned to eliminate duplicates Z: 6 4.955 1.762 -0.057 0.763 0.800 0.800 CA 1.320 6 residues pruned to eliminate duplicates Z: 39 24.553 2.072 0.423 0.458 0.921 0.526 CB 1.530 39 residues pruned to eliminate duplicates Z: 6 6.345 1.716 0.039 0.740 1.000 0.800 CA 1.284 6 residues pruned to eliminate duplicates Z: 95 49.054 2.163 0.600 0.574 0.904 0.691 CB 1.505 95 residues pruned to eliminate duplicates Z: 26 40.632 2.260 1.027 0.593 0.960 0.680 CB 1.690 26 residues pruned to eliminate duplicates Z: 32 52.392 2.299 1.000 0.667 1.000 0.710 CB 1.754 32 residues pruned to eliminate duplicates Z: 14 18.979 2.157 0.918 0.539 0.846 0.769 CA 1.446 14 residues pruned to eliminate duplicates Z: 22 30.460 2.010 0.975 0.648 1.000 0.619 CB 1.459 22 residues pruned to eliminate duplicates Z: 22 30.358 1.995 1.036 0.655 1.000 0.714 CA 1.412 22 residues pruned to eliminate duplicates Z: 46 51.384 2.289 0.830 0.652 0.933 0.778 CB 1.701 46 residues pruned to eliminate duplicates Z: 74 53.864 2.246 0.769 0.607 0.918 0.671 CB 1.562 74 residues pruned to eliminate duplicates Z: 36 29.390 2.148 0.574 0.537 0.971 0.629 CB 1.458 36 residues pruned to eliminate duplicates Z: 16 35.447 2.240 0.855 0.842 1.000 0.533 CA 1.642 16 residues pruned to eliminate duplicates Z: 12 16.669 2.054 0.729 0.531 0.909 0.727 CB 1.510 12 residues pruned to eliminate duplicates Z: 81 70.538 2.285 0.995 0.579 0.950 0.688 CB 1.688 81 residues pruned to eliminate duplicates Z: 20 30.559 2.112 0.687 0.716 0.947 0.579 CA 1.708 20 residues pruned to eliminate duplicates Z: 14 36.344 2.307 0.846 0.873 1.000 0.846 CB 1.723 14 residues pruned to eliminate duplicates Z: 16 28.788 2.230 0.931 0.574 1.000 0.933 CB 1.607 16 residues pruned to eliminate duplicates Z: 23 9.067 1.829 0.248 0.464 0.727 0.455 CB 1.208 23 residues pruned to eliminate duplicates Z: 16 17.314 2.040 0.833 0.505 0.867 0.533 CB 1.373 16 residues pruned to eliminate duplicates Z: 81 63.188 2.287 0.872 0.547 0.925 0.650 CB 1.703 81 residues pruned to eliminate duplicates Z: 10 14.251 1.993 0.310 0.870 1.000 0.889 CB 1.328 10 residues pruned to eliminate duplicates Z: 22 21.708 1.935 0.790 0.642 0.952 0.667 CB 1.258 Z: 6 4.343 1.472 0.561 0.465 0.800 0.800 O 1.096 6 residues pruned to eliminate duplicates Z: 129 77.640 2.263 0.839 0.601 0.922 0.688 CB 1.624 129 residues pruned to eliminate duplicates Z: 35 38.445 2.233 0.701 0.556 0.971 0.765 CB 1.694 35 residues pruned to eliminate duplicates Z: 11 16.003 2.058 0.500 0.886 1.000 0.700 CB 1.183 11 residues pruned to eliminate duplicates Z: 17 27.610 2.190 0.489 0.801 1.000 0.812 CA 1.628 17 residues pruned to eliminate duplicates Z: 25 24.699 2.043 0.514 0.600 0.917 0.625 CB 1.616 25 residues pruned to eliminate duplicates Z: 10 19.434 1.981 0.742 0.871 1.000 0.889 CB 1.370 10 residues pruned to eliminate duplicates Z: 17 20.057 2.032 0.589 0.816 0.812 0.625 CA 1.452 17 residues pruned to eliminate duplicates Z: 47 52.155 2.330 0.892 0.605 0.957 0.543 CB 1.650 47 residues pruned to eliminate duplicates Z: 48 53.842 2.283 0.954 0.595 0.957 0.596 CB 1.679 48 residues pruned to eliminate duplicates Z: 41 35.309 2.195 0.700 0.625 0.875 0.700 CB 1.520 41 residues pruned to eliminate duplicates Z: 83 58.592 2.229 0.788 0.588 0.951 0.695 CB 1.568 80 residues pruned to eliminate duplicates Z: 11 14.783 1.859 0.543 0.899 0.900 0.900 CB 1.295 11 residues pruned to eliminate duplicates Z: 7 5.745 1.404 0.605 0.654 0.833 0.500 CA 1.082 7 residues pruned to eliminate duplicates Z: 11 14.895 1.944 0.386 0.879 0.900 0.700 CB 1.409 11 residues pruned to eliminate duplicates Z: 18 26.247 2.220 0.713 0.741 0.824 0.529 CA 1.637 18 residues pruned to eliminate duplicates Z: 80 60.302 2.255 0.809 0.609 0.937 0.684 CB 1.600 81 residues pruned to eliminate duplicates Z: 31 28.205 1.980 0.991 0.554 0.867 0.667 CB 1.431 34 residues pruned to eliminate duplicates Z: 6 9.800 2.053 0.024 0.763 1.000 0.400 C 1.650 6 residues pruned to eliminate duplicates Z: 54 46.444 2.204 0.789 0.591 0.906 0.755 CB 1.638 54 residues pruned to eliminate duplicates Z: 14 29.977 2.272 0.658 0.922 0.923 0.615 CB 1.682 14 residues pruned to eliminate duplicates Z: 8 6.367 1.594 0.338 0.706 0.857 0.714 CA 1.091 8 residues pruned to eliminate duplicates Z: 87 51.452 2.168 0.858 0.571 0.884 0.651 CB 1.456 87 residues pruned to eliminate duplicates Z: 51 44.800 2.228 0.719 0.632 0.960 0.580 CB 1.522 51 residues pruned to eliminate duplicates Z: 11 13.792 1.868 0.120 0.914 1.000 0.900 CB 1.474 11 residues pruned to eliminate duplicates Z: 6 6.508 1.602 0.504 0.757 0.800 0.400 N 1.201 6 residues pruned to eliminate duplicates Z: 17 25.850 1.956 0.987 0.648 0.938 0.625 CA 1.545 17 residues pruned to eliminate duplicates Z: 126 83.413 2.267 0.925 0.596 0.952 0.704 CB 1.639 126 residues pruned to eliminate duplicates Z: 86 52.580 2.203 0.715 0.585 0.918 0.706 CB 1.516 86 residues pruned to eliminate duplicates Z: 7 7.174 2.010 0.221 0.662 0.667 0.333 CB 1.541 7 residues pruned to eliminate duplicates Z: 57 40.660 2.180 0.708 0.582 0.911 0.714 CB 1.480 57 residues pruned to eliminate duplicates Z: 104 66.254 2.246 0.898 0.518 0.922 0.650 CB 1.631 104 residues pruned to eliminate duplicates Z: 85 61.332 2.240 0.824 0.597 0.964 0.655 CB 1.549 85 residues pruned to eliminate duplicates Z: 88 52.655 2.186 0.734 0.562 0.931 0.586 CB 1.507 88 residues pruned to eliminate duplicates Z: 11 20.840 1.972 1.144 0.779 0.900 0.800 CA 1.355 11 residues pruned to eliminate duplicates Z: 44 38.631 2.208 0.751 0.547 0.977 0.744 CB 1.490 44 residues pruned to eliminate duplicates Z: 60 58.162 2.347 0.940 0.564 0.898 0.712 CB 1.741 60 residues pruned to eliminate duplicates Z: 18 33.755 2.205 0.778 0.787 0.941 0.706 CA 1.725 18 residues pruned to eliminate duplicates Z: 80 68.406 2.313 0.921 0.590 0.937 0.684 CB 1.696 79 residues pruned to eliminate duplicates Z: 12 19.675 1.902 1.076 0.694 0.909 0.909 CA 1.384 12 residues pruned to eliminate duplicates Z: 22 19.097 1.921 0.740 0.625 0.857 0.714 CB 1.293 22 residues pruned to eliminate duplicates Z: 7 4.883 1.786 0.169 0.469 0.833 0.667 CB 1.182 7 residues pruned to eliminate duplicates Z: 10 11.792 1.817 0.768 0.555 1.000 0.778 CB 1.160 10 residues pruned to eliminate duplicates Z: 35 42.015 2.197 0.982 0.551 0.971 0.706 CB 1.622 35 residues pruned to eliminate duplicates Z: 18 35.626 2.294 0.759 0.810 1.000 0.706 CA 1.634 18 residues pruned to eliminate duplicates Z: 11 17.396 2.029 0.690 0.892 0.800 0.500 CB 1.441 11 residues pruned to eliminate duplicates Z: 9 7.593 1.957 0.218 0.458 0.875 0.625 CB 1.344 9 residues pruned to eliminate duplicates Z: 7 5.683 1.799 0.838 0.549 0.667 0.667 CB 1.003 7 residues pruned to eliminate duplicates Z: 16 32.693 2.364 0.669 0.805 0.933 0.733 CB 1.757 16 residues pruned to eliminate duplicates Z: 48 25.506 2.010 0.571 0.461 0.872 0.532 CB 1.405 47 residues pruned to eliminate duplicates Z: 16 31.480 2.355 0.702 0.839 0.867 0.600 CB 1.748 16 residues pruned to eliminate duplicates Z: 26 17.557 2.141 0.421 0.482 0.840 0.640 CB 1.399 26 residues pruned to eliminate duplicates Z: 84 54.437 2.240 0.775 0.557 0.892 0.627 CB 1.595 84 residues pruned to eliminate duplicates Z: 32 29.590 2.275 0.512 0.499 0.935 0.548 CB 1.653 32 residues pruned to eliminate duplicates Z: 12 12.905 1.955 0.260 0.866 0.909 0.727 CB 1.272 12 residues pruned to eliminate duplicates Z: 8 16.835 2.325 0.386 0.540 1.000 0.857 CA 1.899 8 residues pruned to eliminate duplicates Z: 12 15.698 2.125 0.762 0.448 0.909 0.636 CB 1.466 12 residues pruned to eliminate duplicates Z: 24 23.570 2.170 0.926 0.469 0.870 0.565 CB 1.395 24 residues pruned to eliminate duplicates Z: 33 19.583 1.952 0.439 0.529 0.969 0.500 CB 1.236 33 residues pruned to eliminate duplicates Z: 80 58.635 2.239 0.854 0.592 0.924 0.747 CB 1.575 80 residues pruned to eliminate duplicates Z: 11 16.609 2.053 0.819 0.399 1.000 0.700 CA 1.565 11 residues pruned to eliminate duplicates Z: 10 14.666 1.840 0.812 0.659 1.000 0.778 CA 1.265 10 residues pruned to eliminate duplicates Z: 16 33.720 2.281 0.796 0.806 0.933 0.667 CA 1.744 16 residues pruned to eliminate duplicates Z: 6 10.060 1.760 0.616 0.561 1.000 0.800 O 1.491 6 residues pruned to eliminate duplicates Z: 30 31.131 2.295 0.678 0.523 0.966 0.655 CB 1.519 30 residues pruned to eliminate duplicates Z: 11 13.756 1.936 0.328 0.875 0.900 0.800 CB 1.367 11 residues pruned to eliminate duplicates Z: 11 15.307 2.080 0.282 0.907 1.000 0.900 CA 1.290 11 residues pruned to eliminate duplicates Z: 8 7.381 1.820 0.267 0.650 0.857 0.571 CB 1.228 8 residues pruned to eliminate duplicates Z: 7 3.264 1.660 -0.135 0.396 0.833 0.500 O 1.244 7 residues pruned to eliminate duplicates Z: 33 45.733 2.207 1.056 0.602 0.969 0.875 CB 1.668 33 residues pruned to eliminate duplicates Z: 14 7.232 1.616 0.308 0.396 0.923 0.462 CB 1.148 14 residues pruned to eliminate duplicates Z: 10 13.059 1.860 0.609 0.628 1.000 0.667 CB 1.290 10 residues pruned to eliminate duplicates Z: 131 71.242 2.217 0.816 0.594 0.892 0.723 CB 1.590 131 residues pruned to eliminate duplicates Z: 18 35.108 2.314 0.661 0.803 0.941 0.706 CA 1.806 18 residues pruned to eliminate duplicates Z: 10 11.434 1.721 0.728 0.652 0.889 0.667 CB 1.251 10 residues pruned to eliminate duplicates Z: 10 8.545 1.868 0.340 0.619 0.889 0.778 CB 1.145 10 residues pruned to eliminate duplicates Z: 24 21.737 1.884 0.784 0.600 1.000 0.739 CB 1.226 24 residues pruned to eliminate duplicates Z: 12 13.064 1.944 0.208 0.856 0.909 0.818 CB 1.362 12 residues pruned to eliminate duplicates Z: 34 35.683 2.146 0.885 0.529 0.909 0.727 CB 1.643 34 residues pruned to eliminate duplicates Z: 60 55.466 2.282 0.854 0.601 0.932 0.644 CB 1.663 60 residues pruned to eliminate duplicates Z: 21 12.172 1.834 0.421 0.540 0.850 0.300 CB 1.181 21 residues pruned to eliminate duplicates Z: 37 39.115 2.233 0.888 0.565 0.889 0.667 CB 1.633 37 residues pruned to eliminate duplicates Z: 16 30.799 2.309 0.508 0.843 1.000 0.667 CA 1.700 16 residues pruned to eliminate duplicates Z: 12 12.942 1.859 0.518 0.834 0.727 0.636 CB 1.424 12 residues pruned to eliminate duplicates Z: 7 6.276 1.466 0.304 0.749 1.000 0.667 N 1.073 7 residues pruned to eliminate duplicates Z: 17 42.895 2.415 1.096 0.823 0.875 0.750 CA 1.830 17 residues pruned to eliminate duplicates Z: 12 16.448 1.948 0.540 0.742 0.909 0.636 CB 1.464 12 residues pruned to eliminate duplicates Z: 19 31.237 2.174 0.641 0.826 0.944 0.778 CA 1.649 19 residues pruned to eliminate duplicates Z: 7 5.878 1.310 0.815 0.720 0.833 0.833 CA 0.993 7 residues pruned to eliminate duplicates Z: 11 13.675 1.840 0.353 0.882 1.000 0.800 CB 1.257 11 residues pruned to eliminate duplicates Z: 21 35.413 2.274 0.735 0.739 0.950 0.850 CB 1.706 21 residues pruned to eliminate duplicates Z: 51 38.973 2.216 0.903 0.519 0.880 0.680 CB 1.457 51 residues pruned to eliminate duplicates Z: 9 11.989 1.955 0.781 0.620 1.000 0.875 CB 1.087 9 residues pruned to eliminate duplicates Z: 7 2.106 1.580 0.252 0.280 0.667 0.333 CB 0.836 Z: 27 25.505 2.078 0.779 0.490 0.885 0.615 CB 1.545 27 residues pruned to eliminate duplicates Z: 27 27.309 2.178 0.873 0.526 0.885 0.615 CB 1.447 27 residues pruned to eliminate duplicates Z: 132 78.647 2.213 0.881 0.610 0.947 0.656 CB 1.571 132 residues pruned to eliminate duplicates Z: 7 9.054 2.007 0.424 0.723 0.833 0.667 CA 1.269 7 residues pruned to eliminate duplicates Z: 12 9.824 1.878 0.635 0.391 0.818 0.455 CB 1.323 12 residues pruned to eliminate duplicates Z: 31 31.223 2.012 1.003 0.589 0.900 0.667 CB 1.443 31 residues pruned to eliminate duplicates Z: 78 56.755 2.182 0.807 0.621 0.948 0.701 CB 1.544 99 residues pruned to eliminate duplicates Z: 45 58.013 2.289 0.946 0.688 0.955 0.795 CB 1.731 45 residues pruned to eliminate duplicates Z: 25 30.619 2.084 0.645 0.603 0.958 0.625 CB 1.726 25 residues pruned to eliminate duplicates Z: 10 36.177 2.150 1.380 0.854 1.000 1.000 CA 1.740 10 residues pruned to eliminate duplicates Z: 25 17.218 1.797 0.714 0.576 1.000 0.667 CB 1.060 Z: 15 33.431 2.278 0.898 0.870 1.000 0.500 CB 1.509 15 residues pruned to eliminate duplicates Z: 10 14.164 1.979 0.507 0.614 1.000 0.778 CB 1.422 10 residues pruned to eliminate duplicates Z: 87 58.674 2.210 0.753 0.547 0.942 0.674 CB 1.656 87 residues pruned to eliminate duplicates Z: 22 45.153 2.403 0.971 0.675 0.952 0.667 CA 1.859 23 residues pruned to eliminate duplicates Z: 38 33.048 2.157 0.646 0.509 1.000 0.595 CB 1.517 38 residues pruned to eliminate duplicates Z: 32 47.898 2.378 0.872 0.680 0.903 0.710 CA 1.812 32 residues pruned to eliminate duplicates 7 1.496 1.307 -0.101 0.484 0.833 0.500 CB 0.634 ? Z: 74 46.504 2.107 0.809 0.579 0.904 0.630 CB 1.464 74 residues pruned to eliminate duplicates Z: 31 41.356 2.215 0.807 0.661 0.967 0.733 CB 1.680 31 residues pruned to eliminate duplicates Z: 17 29.448 2.251 0.636 0.795 0.938 0.625 CA 1.646 17 residues pruned to eliminate duplicates Z: 126 71.021 2.269 0.787 0.579 0.912 0.704 CB 1.592 126 residues pruned to eliminate duplicates Z: 44 62.741 2.356 1.059 0.670 0.977 0.767 CB 1.727 44 residues pruned to eliminate duplicates Z: 19 45.263 2.432 1.029 0.723 0.944 0.611 CA 1.872 19 residues pruned to eliminate duplicates Z: 19 18.302 2.163 0.717 0.405 0.889 0.611 CB 1.444 19 residues pruned to eliminate duplicates Z: 16 13.980 1.966 0.952 0.344 0.800 0.467 CB 1.393 23 residues pruned to eliminate duplicates Z: 11 25.895 1.990 1.239 0.759 0.900 0.900 CB 1.621 11 residues pruned to eliminate duplicates Z: 37 43.188 2.204 1.090 0.520 0.972 0.583 CB 1.576 37 residues pruned to eliminate duplicates Z: 42 35.402 2.270 0.615 0.564 0.927 0.683 CB 1.529 42 residues pruned to eliminate duplicates Z: 43 36.428 2.216 0.756 0.568 0.881 0.619 CB 1.535 43 residues pruned to eliminate duplicates Z: 11 13.740 1.861 0.610 0.851 0.900 0.500 CB 1.193 11 residues pruned to eliminate duplicates Z: 72 39.651 2.093 0.807 0.460 0.901 0.648 CB 1.438 72 residues pruned to eliminate duplicates Z: 48 42.155 2.227 0.757 0.662 0.915 0.723 CB 1.479 48 residues pruned to eliminate duplicates Z: 55 41.754 2.184 0.914 0.508 0.907 0.667 CB 1.487 55 residues pruned to eliminate duplicates Z: 33 29.038 2.068 0.556 0.492 0.969 0.531 CB 1.661 33 residues pruned to eliminate duplicates Z: 23 15.724 1.905 0.726 0.502 0.818 0.500 CB 1.244 17 residues pruned to eliminate duplicates Z: 49 25.393 2.072 0.547 0.478 0.833 0.562 CB 1.403 49 residues pruned to eliminate duplicates Z: 6 4.051 1.316 0.712 0.526 0.800 0.600 O 0.979 Z: 24 21.490 1.955 0.701 0.547 0.870 0.565 CB 1.480 24 residues pruned to eliminate duplicates Z: 24 18.080 1.810 0.662 0.681 0.913 0.826 CB 1.162 24 residues pruned to eliminate duplicates Z: 11 16.522 2.073 0.515 0.796 0.900 0.600 CA 1.427 11 residues pruned to eliminate duplicates Z: 7 5.642 1.794 0.585 0.479 0.667 0.500 CB 1.242 7 residues pruned to eliminate duplicates Z: 29 19.310 2.028 0.692 0.473 0.821 0.643 CB 1.330 29 residues pruned to eliminate duplicates Z: 29 24.622 2.100 0.429 0.505 0.929 0.607 CB 1.661 29 residues pruned to eliminate duplicates Z: 16 18.413 2.179 0.524 0.502 0.867 0.600 CB 1.648 16 residues pruned to eliminate duplicates Z: 32 43.684 2.221 1.058 0.558 1.000 0.839 CB 1.622 32 residues pruned to eliminate duplicates Z: 35 42.582 2.226 0.937 0.546 1.000 0.735 CB 1.620 35 residues pruned to eliminate duplicates Z: 67 52.797 2.237 0.769 0.556 0.970 0.712 CB 1.604 67 residues pruned to eliminate duplicates Z: 6 15.639 2.102 0.432 0.846 1.000 0.800 CB 1.727 6 residues pruned to eliminate duplicates Z: 46 30.179 2.065 0.494 0.560 0.911 0.467 CB 1.510 46 residues pruned to eliminate duplicates Z: 31 28.004 2.245 0.726 0.552 0.867 0.733 CB 1.448 31 residues pruned to eliminate duplicates Z: 23 22.305 2.291 0.492 0.511 0.864 0.500 CB 1.593 23 residues pruned to eliminate duplicates Z: 36 32.318 2.166 0.659 0.499 0.914 0.771 CB 1.665 36 residues pruned to eliminate duplicates Z: 32 37.976 2.211 0.821 0.548 0.935 0.645 CB 1.727 32 residues pruned to eliminate duplicates Z: 11 25.738 2.255 0.462 0.938 1.000 1.000 CA 1.716 11 residues pruned to eliminate duplicates Z: 12 20.241 2.254 0.342 0.933 1.000 0.909 CA 1.407 12 residues pruned to eliminate duplicates Z: 9 3.865 1.476 0.448 0.356 0.750 0.500 CB 0.996 Z: 117 64.840 2.236 0.853 0.539 0.879 0.672 CB 1.591 117 residues pruned to eliminate duplicates Z: 27 11.746 1.754 0.471 0.429 0.769 0.231 CB 1.249 27 residues pruned to eliminate duplicates Z: 46 54.583 2.376 0.979 0.616 0.911 0.689 CB 1.702 46 residues pruned to eliminate duplicates Z: 12 12.114 1.831 0.977 0.437 0.818 0.545 CA 1.316 12 residues pruned to eliminate duplicates Z: 17 19.717 2.129 0.586 0.570 0.875 0.688 CB 1.559 17 residues pruned to eliminate duplicates Z: 26 21.699 2.199 0.348 0.490 0.920 0.560 CB 1.608 26 residues pruned to eliminate duplicates Z: 16 27.451 2.215 0.538 0.852 1.000 0.800 CA 1.539 16 residues pruned to eliminate duplicates Z: 74 53.842 2.224 0.772 0.612 0.904 0.658 CB 1.591 74 residues pruned to eliminate duplicates Z: 18 17.348 2.074 0.762 0.617 0.824 0.529 CB 1.251 18 residues pruned to eliminate duplicates Z: 84 64.718 2.240 0.955 0.573 0.916 0.711 CB 1.651 84 residues pruned to eliminate duplicates Z: 44 57.213 2.318 0.953 0.676 0.930 0.721 CB 1.762 44 residues pruned to eliminate duplicates Z: 13 4.909 1.479 0.534 0.205 0.833 0.333 N 1.064 13 residues pruned to eliminate duplicates Z: 11 7.539 1.813 0.255 0.718 0.900 0.500 CB 0.956 11 residues pruned to eliminate duplicates Z: 13 10.201 1.682 0.759 0.556 0.917 0.583 CB 1.029 13 residues pruned to eliminate duplicates Z: 116 79.480 2.236 0.998 0.595 0.948 0.748 CB 1.598 116 residues pruned to eliminate duplicates Z: 48 30.603 2.160 0.560 0.575 0.915 0.638 CB 1.346 48 residues pruned to eliminate duplicates Z: 22 26.239 2.002 1.011 0.616 0.857 0.714 CB 1.487 22 residues pruned to eliminate duplicates Z: 11 17.753 2.280 0.467 0.554 0.900 0.700 CB 1.770 11 residues pruned to eliminate duplicates Z: 18 26.661 2.164 0.550 0.759 0.941 0.647 CA 1.627 18 residues pruned to eliminate duplicates Z: 122 73.986 2.188 0.950 0.563 0.934 0.744 CB 1.587 122 residues pruned to eliminate duplicates Z: 51 39.514 2.236 0.734 0.477 0.920 0.720 CB 1.603 51 residues pruned to eliminate duplicates Z: 12 20.243 1.912 1.078 0.695 1.000 0.909 CB 1.285 13 residues pruned to eliminate duplicates Z: 31 21.019 1.974 0.576 0.510 0.967 0.600 CB 1.264 31 residues pruned to eliminate duplicates Z: 15 12.203 2.023 0.741 0.373 0.786 0.643 CB 1.351 15 residues pruned to eliminate duplicates Z: 22 28.983 2.006 0.970 0.704 1.000 0.714 CB 1.329 22 residues pruned to eliminate duplicates Z: 74 43.360 2.193 0.635 0.609 0.877 0.671 CB 1.455 74 residues pruned to eliminate duplicates Z: 20 5.778 1.667 0.435 0.400 0.684 0.579 CB 0.899 20 residues pruned to eliminate duplicates Z: 7 2.292 1.539 -0.009 0.233 0.833 0.500 CA 1.004 7 residues pruned to eliminate duplicates 6 1.688 1.441 -0.205 0.505 0.600 0.400 CA 1.092 ? Z: 10 11.222 1.860 0.661 0.511 1.000 0.556 CB 1.198 10 residues pruned to eliminate duplicates Z: 24 28.217 2.125 0.581 0.601 1.000 0.739 CA 1.591 24 residues pruned to eliminate duplicates Z: 12 17.416 1.898 0.595 0.874 1.000 0.636 CA 1.262 12 residues pruned to eliminate duplicates Z: 13 28.199 2.360 0.680 0.720 1.000 0.583 CA 1.684 13 residues pruned to eliminate duplicates Z: 10 4.370 1.639 0.542 0.259 0.778 0.333 CB 0.976 10 residues pruned to eliminate duplicates Z: 12 5.541 1.490 0.109 0.750 0.818 0.455 CB 0.988 12 residues pruned to eliminate duplicates Z: 30 24.796 2.051 0.464 0.561 1.000 0.586 CB 1.446 30 residues pruned to eliminate duplicates Z: 42 30.166 2.109 0.615 0.508 0.951 0.488 CB 1.442 42 residues pruned to eliminate duplicates Z: 9 9.465 1.969 0.440 0.635 0.875 0.625 CB 1.188 9 residues pruned to eliminate duplicates Z: 65 56.728 2.256 0.920 0.491 0.969 0.688 CB 1.705 65 residues pruned to eliminate duplicates Z: 10 11.581 1.941 0.644 0.551 0.889 0.667 CA 1.294 10 residues pruned to eliminate duplicates Z: 9 10.325 1.666 0.714 0.632 0.875 0.750 CB 1.291 9 residues pruned to eliminate duplicates Z: 39 26.370 2.121 0.511 0.447 0.921 0.553 CB 1.531 39 residues pruned to eliminate duplicates Z: 10 17.124 2.011 0.378 0.891 1.000 0.889 CB 1.481 10 residues pruned to eliminate duplicates Z: 8 4.938 1.764 0.392 0.354 0.714 0.429 CB 1.247 8 residues pruned to eliminate duplicates Z: 21 18.414 1.958 0.752 0.562 0.850 0.750 CA 1.329 21 residues pruned to eliminate duplicates Z: 6 2.499 1.163 0.178 0.442 1.000 0.400 CA 0.866 Z: 6 7.126 1.947 0.223 0.418 1.000 0.800 CB 1.457 Z: 6 3.204 1.349 0.692 0.710 0.800 0.600 C 0.648 Z: 12 21.169 2.146 0.809 0.605 1.000 0.727 CA 1.488 12 residues pruned to eliminate duplicates Z: 9 3.083 1.504 0.252 0.427 1.000 0.625 CB 0.624 9 residues pruned to eliminate duplicates Z: 10 13.147 1.804 0.941 0.590 0.889 0.778 CB 1.292 10 residues pruned to eliminate duplicates Z: 16 38.061 2.306 0.988 0.850 0.933 0.867 CA 1.701 16 residues pruned to eliminate duplicates Z: 38 41.272 2.184 0.913 0.502 0.973 0.595 CB 1.667 38 residues pruned to eliminate duplicates 6 1.647 1.544 -0.206 0.277 0.800 0.600 CA 0.967 ? Z: 14 14.095 2.131 0.622 0.523 0.846 0.692 CB 1.306 14 residues pruned to eliminate duplicates Z: 12 24.848 2.174 0.880 0.537 1.000 0.727 CB 1.767 18 residues pruned to eliminate duplicates Z: 19 12.807 2.028 0.354 0.483 0.944 0.333 CB 1.184 19 residues pruned to eliminate duplicates Z: 79 63.599 2.256 0.915 0.583 0.923 0.718 CB 1.668 78 residues pruned to eliminate duplicates Z: 15 30.139 2.239 0.680 0.889 0.929 0.786 CB 1.659 15 residues pruned to eliminate duplicates Z: 53 50.005 2.253 0.987 0.542 0.962 0.750 CB 1.545 53 residues pruned to eliminate duplicates Z: 9 29.128 2.182 1.520 0.802 0.875 0.875 CA 1.644 9 residues pruned to eliminate duplicates Z: 7 4.790 1.445 0.398 0.663 1.000 0.333 CB 0.832 Z: 15 13.092 2.168 0.511 0.460 0.857 0.500 CB 1.298 15 residues pruned to eliminate duplicates Z: 34 51.744 2.323 0.893 0.686 1.000 0.758 CA 1.727 34 residues pruned to eliminate duplicates Z: 47 35.726 2.176 0.723 0.605 0.913 0.587 CB 1.393 47 residues pruned to eliminate duplicates Z: 38 39.899 2.206 0.751 0.652 0.919 0.676 CB 1.603 38 residues pruned to eliminate duplicates Z: 25 28.015 2.055 0.648 0.509 1.000 0.667 CB 1.673 25 residues pruned to eliminate duplicates Z: 80 38.675 2.080 0.592 0.557 0.911 0.544 CB 1.364 80 residues pruned to eliminate duplicates Z: 50 46.363 2.208 0.968 0.559 0.939 0.776 CB 1.533 50 residues pruned to eliminate duplicates Z: 25 17.656 1.944 0.716 0.581 0.833 0.500 CB 1.199 25 residues pruned to eliminate duplicates Z: 15 6.897 1.642 0.337 0.541 0.786 0.571 CB 1.026 15 residues pruned to eliminate duplicates Z: 13 21.860 2.088 0.836 0.499 1.000 0.833 CA 1.648 13 residues pruned to eliminate duplicates Z: 24 26.975 2.186 1.006 0.473 0.870 0.696 CB 1.517 24 residues pruned to eliminate duplicates Z: 37 27.212 2.091 0.889 0.444 0.889 0.667 CB 1.369 37 residues pruned to eliminate duplicates Z: 19 21.445 1.865 0.643 0.722 0.944 0.444 CB 1.430 19 residues pruned to eliminate duplicates Z: 11 12.544 2.325 0.292 0.589 0.900 0.400 CB 1.348 11 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 2.411 1.472 0.988 0.484 1.000 0.800 CA 0.374 6 residues pruned to eliminate duplicates Z: 25 19.291 1.821 0.689 0.648 0.958 0.875 CB 1.163 24 residues pruned to eliminate duplicates Z: 7 5.045 1.515 0.933 0.304 0.833 0.333 CA 1.050 7 residues pruned to eliminate duplicates Z: 23 18.911 1.825 0.795 0.583 0.955 0.773 CB 1.191 23 residues pruned to eliminate duplicates Z: 24 19.250 1.833 0.724 0.606 0.957 0.783 CB 1.200 25 residues pruned to eliminate duplicates Z: 7 3.849 1.249 0.384 0.424 1.000 0.500 CA 0.983 7 residues pruned to eliminate duplicates Z: 27 14.902 1.710 0.766 0.463 0.885 0.692 CB 1.136 27 residues pruned to eliminate duplicates Z: 25 19.812 1.856 0.721 0.526 0.958 0.708 CB 1.288 25 residues pruned to eliminate duplicates Z: 23 21.951 1.929 0.687 0.594 1.000 0.727 CB 1.315 24 residues pruned to eliminate duplicates Z: 6 4.361 1.601 1.112 0.314 0.800 0.400 CA 0.886 6 residues pruned to eliminate duplicates Z: 21 33.654 2.214 0.808 0.754 0.950 0.700 CA 1.578 21 residues pruned to eliminate duplicates Z: 128 78.784 2.296 0.793 0.598 0.937 0.685 CB 1.650 128 residues pruned to eliminate duplicates Z: 45 53.764 2.320 0.986 0.618 0.909 0.636 CB 1.731 45 residues pruned to eliminate duplicates Z: 44 59.243 2.382 1.007 0.612 0.953 0.628 CB 1.782 45 residues pruned to eliminate duplicates Z: 18 41.234 2.339 0.904 0.805 0.941 0.647 CA 1.829 18 residues pruned to eliminate duplicates Z: 46 52.115 2.321 0.931 0.603 0.911 0.644 CB 1.725 46 residues pruned to eliminate duplicates Z: 33 54.579 2.366 0.926 0.701 1.000 0.750 CB 1.762 33 residues pruned to eliminate duplicates Z: 46 54.494 2.345 0.935 0.609 0.933 0.689 CB 1.730 46 residues pruned to eliminate duplicates Z: 45 59.242 2.382 0.994 0.627 0.955 0.727 CB 1.748 45 residues pruned to eliminate duplicates Z: 51 48.378 2.293 0.918 0.569 0.880 0.660 CB 1.653 51 residues pruned to eliminate duplicates Z: 45 51.218 2.363 0.889 0.605 0.909 0.659 CB 1.721 45 residues pruned to eliminate duplicates Z: 45 59.984 2.364 1.041 0.614 0.955 0.636 CB 1.763 45 residues pruned to eliminate duplicates Z: 18 36.807 2.298 1.070 0.748 0.824 0.647 CB 1.827 18 residues pruned to eliminate duplicates Z: 33 57.180 2.375 1.078 0.682 0.969 0.625 CB 1.788 33 residues pruned to eliminate duplicates Z: 87 65.877 2.284 0.854 0.550 0.930 0.663 CB 1.717 87 residues pruned to eliminate duplicates Z: 19 35.925 2.190 1.042 0.764 0.889 0.611 CA 1.686 19 residues pruned to eliminate duplicates Z: 134 74.788 2.266 0.811 0.593 0.902 0.684 CB 1.604 134 residues pruned to eliminate duplicates Z: 45 61.964 2.390 1.102 0.639 0.932 0.614 CB 1.753 45 residues pruned to eliminate duplicates Z: 34 52.965 2.341 0.962 0.656 1.000 0.667 CB 1.737 34 residues pruned to eliminate duplicates Z: 46 54.648 2.388 0.939 0.592 0.933 0.622 CB 1.726 46 residues pruned to eliminate duplicates Z: 34 48.511 2.327 0.883 0.639 0.970 0.667 CB 1.745 34 residues pruned to eliminate duplicates Z: 45 57.158 2.355 0.997 0.646 0.932 0.682 CB 1.715 45 residues pruned to eliminate duplicates Z: 33 57.232 2.361 1.069 0.669 1.000 0.656 CB 1.772 33 residues pruned to eliminate duplicates Z: 45 56.524 2.384 1.000 0.607 0.955 0.750 CB 1.691 45 residues pruned to eliminate duplicates Z: 6 4.479 1.438 0.650 0.463 1.000 0.800 CA 0.877 6 residues pruned to eliminate duplicates Z: 48 51.621 2.324 0.968 0.572 0.894 0.702 CB 1.718 48 residues pruned to eliminate duplicates Z: 80 68.102 2.330 0.881 0.573 0.949 0.747 CB 1.716 80 residues pruned to eliminate duplicates Z: 47 60.040 2.337 1.035 0.621 0.957 0.739 CB 1.737 46 residues pruned to eliminate duplicates Z: 6 5.333 1.315 0.946 0.490 1.000 0.800 CA 0.942 6 residues pruned to eliminate duplicates Z: 46 61.923 2.346 1.072 0.647 0.956 0.711 CB 1.733 46 residues pruned to eliminate duplicates Z: 7 2.673 1.481 0.327 0.359 0.667 0.333 CB 0.970 7 residues pruned to eliminate duplicates Z: 45 55.204 2.333 0.881 0.636 0.955 0.659 CB 1.748 45 residues pruned to eliminate duplicates Z: 46 53.121 2.348 0.929 0.600 0.933 0.689 CB 1.704 46 residues pruned to eliminate duplicates Z: 51 55.272 2.294 1.024 0.617 0.900 0.640 CB 1.675 51 residues pruned to eliminate duplicates Z: 48 55.396 2.328 1.015 0.605 0.936 0.681 CB 1.665 48 residues pruned to eliminate duplicates Z: 44 55.730 2.358 0.990 0.616 0.930 0.674 CB 1.745 44 residues pruned to eliminate duplicates Z: 45 50.636 2.354 0.977 0.602 0.864 0.591 CB 1.723 45 residues pruned to eliminate duplicates Z: 104 60.575 2.219 0.759 0.564 0.903 0.680 CB 1.591 104 residues pruned to eliminate duplicates Z: 43 58.550 2.384 1.060 0.641 0.905 0.643 CB 1.782 43 residues pruned to eliminate duplicates Z: 45 62.815 2.382 1.042 0.660 0.955 0.727 CB 1.757 46 residues pruned to eliminate duplicates Z: 6 5.080 1.667 0.919 0.230 1.000 0.600 CA 0.973 6 residues pruned to eliminate duplicates Z: 129 79.865 2.287 0.841 0.592 0.938 0.664 CB 1.636 129 residues pruned to eliminate duplicates Z: 6 4.648 1.494 0.378 0.465 1.000 0.600 C 1.046 6 residues pruned to eliminate duplicates Z: 129 83.400 2.285 0.853 0.599 0.961 0.703 CB 1.649 129 residues pruned to eliminate duplicates Z: 94 63.850 2.287 0.779 0.584 0.925 0.699 CB 1.624 94 residues pruned to eliminate duplicates Z: 84 56.564 2.215 0.737 0.587 0.940 0.651 CB 1.579 84 residues pruned to eliminate duplicates Z: 38 34.157 2.145 0.777 0.506 0.946 0.703 CB 1.549 38 residues pruned to eliminate duplicates Z: 85 56.965 2.215 0.817 0.579 0.940 0.655 CB 1.521 85 residues pruned to eliminate duplicates Z: 83 56.918 2.231 0.825 0.585 0.927 0.744 CB 1.535 83 residues pruned to eliminate duplicates Z: 44 39.551 2.233 0.769 0.630 0.907 0.558 CB 1.489 44 residues pruned to eliminate duplicates Z: 51 37.538 2.224 0.617 0.599 0.920 0.560 CB 1.460 51 residues pruned to eliminate duplicates Z: 53 41.540 2.232 0.665 0.624 0.923 0.596 CB 1.495 53 residues pruned to eliminate duplicates Z: 55 37.000 2.220 0.614 0.596 0.889 0.593 CB 1.443 55 residues pruned to eliminate duplicates Z: 82 58.972 2.241 0.796 0.587 0.963 0.691 CB 1.556 82 residues pruned to eliminate duplicates Z: 49 47.198 2.304 0.725 0.634 0.958 0.646 CB 1.578 49 residues pruned to eliminate duplicates Z: 80 52.530 2.220 0.720 0.565 0.924 0.633 CB 1.573 80 residues pruned to eliminate duplicates Z: 80 55.459 2.205 0.857 0.550 0.924 0.620 CB 1.571 80 residues pruned to eliminate duplicates Z: 85 55.690 2.212 0.766 0.563 0.952 0.595 CB 1.536 85 residues pruned to eliminate duplicates Z: 135 73.747 2.245 0.797 0.576 0.933 0.590 CB 1.573 135 residues pruned to eliminate duplicates Z: 48 47.739 2.259 0.820 0.627 0.957 0.617 CB 1.570 48 residues pruned to eliminate duplicates Z: 54 43.184 2.240 0.688 0.598 0.943 0.660 CB 1.514 54 residues pruned to eliminate duplicates Z: 87 57.071 2.195 0.764 0.570 0.965 0.686 CB 1.539 87 residues pruned to eliminate duplicates Z: 78 60.503 2.262 0.810 0.617 0.935 0.688 CB 1.613 78 residues pruned to eliminate duplicates Z: 87 61.249 2.242 0.845 0.602 0.919 0.605 CB 1.577 87 residues pruned to eliminate duplicates Z: 41 36.941 2.185 0.658 0.629 0.900 0.625 CB 1.586 41 residues pruned to eliminate duplicates Z: 86 54.259 2.202 0.769 0.572 0.929 0.600 CB 1.515 86 residues pruned to eliminate duplicates Z: 54 48.715 2.242 0.770 0.618 0.962 0.679 CB 1.567 54 residues pruned to eliminate duplicates Z: 83 53.114 2.238 0.746 0.579 0.915 0.610 CB 1.521 83 residues pruned to eliminate duplicates Z: 84 57.931 2.242 0.736 0.603 0.940 0.723 CB 1.576 84 residues pruned to eliminate duplicates Z: 86 58.192 2.221 0.725 0.569 0.965 0.659 CB 1.598 86 residues pruned to eliminate duplicates Z: 53 43.180 2.279 0.687 0.593 0.923 0.635 CB 1.545 53 residues pruned to eliminate duplicates Z: 50 39.044 2.203 0.790 0.591 0.918 0.653 CB 1.412 50 residues pruned to eliminate duplicates Z: 95 57.291 2.207 0.764 0.564 0.936 0.649 CB 1.523 95 residues pruned to eliminate duplicates Z: 87 57.842 2.206 0.755 0.584 0.965 0.709 CB 1.541 87 residues pruned to eliminate duplicates Z: 14 20.477 2.204 0.621 0.684 1.000 0.615 CB 1.342 14 residues pruned to eliminate duplicates Z: 69 44.232 2.181 0.620 0.603 0.897 0.632 CB 1.534 69 residues pruned to eliminate duplicates Z: 70 49.391 2.213 0.651 0.597 0.957 0.623 CB 1.552 70 residues pruned to eliminate duplicates Z: 23 18.782 2.053 0.507 0.511 0.864 0.545 CB 1.483 23 residues pruned to eliminate duplicates Z: 71 49.768 2.221 0.659 0.637 0.914 0.671 CB 1.553 71 residues pruned to eliminate duplicates Z: 84 55.751 2.239 0.741 0.589 0.928 0.627 CB 1.553 84 residues pruned to eliminate duplicates Z: 48 47.037 2.259 0.952 0.525 0.936 0.745 CB 1.622 48 residues pruned to eliminate duplicates Z: 96 60.846 2.247 0.772 0.584 0.905 0.632 CB 1.597 96 residues pruned to eliminate duplicates Z: 89 52.964 2.203 0.713 0.571 0.898 0.625 CB 1.557 89 residues pruned to eliminate duplicates Z: 84 57.238 2.230 0.772 0.583 0.940 0.675 CB 1.562 84 residues pruned to eliminate duplicates Z: 85 65.384 2.298 0.802 0.573 0.952 0.679 CB 1.687 85 residues pruned to eliminate duplicates Z: 70 49.189 2.199 0.913 0.524 0.913 0.667 CB 1.506 70 residues pruned to eliminate duplicates Z: 34 38.660 2.206 0.829 0.539 0.970 0.606 CB 1.655 34 residues pruned to eliminate duplicates Z: 74 53.422 2.260 0.719 0.617 0.918 0.644 CB 1.570 74 residues pruned to eliminate duplicates Z: 54 43.771 2.240 0.881 0.518 0.906 0.660 CB 1.548 54 residues pruned to eliminate duplicates Z: 59 43.765 2.278 0.728 0.522 0.914 0.707 CB 1.564 59 residues pruned to eliminate duplicates Z: 37 37.374 2.212 0.726 0.505 0.972 0.750 CB 1.670 37 residues pruned to eliminate duplicates Z: 94 51.399 2.219 0.624 0.523 0.914 0.624 CB 1.582 94 residues pruned to eliminate duplicates Z: 84 59.625 2.258 0.790 0.588 0.928 0.639 CB 1.604 84 residues pruned to eliminate duplicates Z: 86 58.047 2.230 0.717 0.582 0.965 0.682 CB 1.575 86 residues pruned to eliminate duplicates Z: 134 80.651 2.265 0.897 0.597 0.925 0.669 CB 1.604 134 residues pruned to eliminate duplicates Z: 81 59.866 2.250 0.748 0.597 0.963 0.688 CB 1.611 81 residues pruned to eliminate duplicates Z: 126 83.189 2.301 0.902 0.610 0.936 0.736 CB 1.637 126 residues pruned to eliminate duplicates Z: 86 63.216 2.243 0.790 0.608 0.953 0.706 CB 1.618 86 residues pruned to eliminate duplicates Z: 50 49.837 2.283 0.839 0.586 0.959 0.776 CB 1.628 50 residues pruned to eliminate duplicates Z: 104 63.968 2.220 0.874 0.577 0.913 0.680 CB 1.542 104 residues pruned to eliminate duplicates Z: 59 43.418 2.170 0.729 0.587 0.914 0.586 CB 1.530 59 residues pruned to eliminate duplicates Z: 43 42.321 2.253 0.873 0.601 0.929 0.857 CB 1.514 43 residues pruned to eliminate duplicates Z: 22 24.260 2.303 0.710 0.511 0.905 0.667 CB 1.469 22 residues pruned to eliminate duplicates Z: 86 53.275 2.204 0.725 0.575 0.941 0.647 CB 1.503 86 residues pruned to eliminate duplicates Z: 131 77.085 2.252 0.820 0.576 0.954 0.662 CB 1.607 131 residues pruned to eliminate duplicates Z: 83 58.181 2.225 0.752 0.591 0.976 0.695 CB 1.549 83 residues pruned to eliminate duplicates Z: 102 44.622 2.119 0.560 0.537 0.891 0.564 CB 1.453 102 residues pruned to eliminate duplicates Z: 51 46.815 2.270 0.808 0.626 0.940 0.620 CB 1.524 51 residues pruned to eliminate duplicates Z: 49 44.393 2.230 0.756 0.625 0.979 0.562 CB 1.486 49 residues pruned to eliminate duplicates Z: 67 50.850 2.286 0.911 0.545 0.894 0.712 CB 1.533 67 residues pruned to eliminate duplicates Z: 40 36.650 2.158 0.693 0.617 0.923 0.538 CB 1.558 40 residues pruned to eliminate duplicates Z: 88 55.902 2.178 0.812 0.579 0.931 0.724 CB 1.512 88 residues pruned to eliminate duplicates Z: 100 70.403 2.295 0.856 0.548 0.970 0.657 CB 1.635 100 residues pruned to eliminate duplicates Z: 90 54.478 2.211 0.707 0.582 0.921 0.652 CB 1.536 90 residues pruned to eliminate duplicates Z: 8 4.582 1.443 0.492 0.440 0.714 0.143 CA 1.198 8 residues pruned to eliminate duplicates Z: 8 5.774 1.581 0.320 0.430 1.000 0.143 CB 1.124 8 residues pruned to eliminate duplicates Z: 31 19.748 2.079 0.352 0.464 0.900 0.433 CB 1.478 31 residues pruned to eliminate duplicates Z: 162 79.557 2.241 0.821 0.590 0.907 0.683 CB 1.554 162 residues pruned to eliminate duplicates Z: 32 19.583 2.073 0.425 0.523 0.903 0.452 CB 1.289 32 residues pruned to eliminate duplicates Z: 35 28.650 2.225 0.528 0.527 0.941 0.588 CB 1.496 35 residues pruned to eliminate duplicates Z: 34 26.099 2.230 0.454 0.500 0.909 0.515 CB 1.542 34 residues pruned to eliminate duplicates Z: 33 23.221 2.049 0.420 0.553 0.969 0.469 CB 1.383 33 residues pruned to eliminate duplicates Z: 33 34.027 2.279 0.730 0.516 0.938 0.594 CB 1.602 33 residues pruned to eliminate duplicates Z: 36 27.672 2.192 0.499 0.523 0.914 0.629 CB 1.523 36 residues pruned to eliminate duplicates Z: 40 29.845 2.131 0.620 0.528 0.923 0.538 CB 1.459 40 residues pruned to eliminate duplicates Z: 28 25.534 2.189 0.485 0.576 0.963 0.556 CB 1.459 28 residues pruned to eliminate duplicates Z: 39 20.796 2.056 0.462 0.475 0.842 0.447 CB 1.367 39 residues pruned to eliminate duplicates Z: 35 22.665 2.112 0.532 0.451 0.912 0.441 CB 1.386 35 residues pruned to eliminate duplicates Z: 20 16.151 2.022 0.414 0.492 0.947 0.579 CB 1.379 20 residues pruned to eliminate duplicates Z: 28 26.837 2.154 0.600 0.551 0.963 0.519 CB 1.481 28 residues pruned to eliminate duplicates Z: 26 20.168 2.223 0.426 0.487 0.920 0.400 CB 1.402 26 residues pruned to eliminate duplicates Z: 39 24.979 2.042 0.501 0.502 0.921 0.553 CB 1.432 39 residues pruned to eliminate duplicates Z: 40 28.646 2.136 0.478 0.501 0.974 0.615 CB 1.489 40 residues pruned to eliminate duplicates Z: 39 25.685 2.056 0.521 0.471 0.947 0.579 CB 1.449 39 residues pruned to eliminate duplicates Z: 27 29.328 2.337 0.652 0.434 0.923 0.615 CB 1.729 27 residues pruned to eliminate duplicates Z: 33 23.518 2.093 0.447 0.553 0.906 0.562 CB 1.439 33 residues pruned to eliminate duplicates Z: 24 21.323 2.253 0.294 0.530 0.957 0.652 CB 1.548 24 residues pruned to eliminate duplicates Z: 40 29.027 2.144 0.498 0.534 0.949 0.590 CB 1.475 40 residues pruned to eliminate duplicates Z: 26 22.990 2.190 0.439 0.603 0.920 0.600 CB 1.438 26 residues pruned to eliminate duplicates Z: 40 28.546 2.117 0.559 0.521 0.949 0.667 CB 1.430 40 residues pruned to eliminate duplicates Z: 39 27.063 2.109 0.451 0.495 0.974 0.553 CB 1.479 39 residues pruned to eliminate duplicates Z: 30 20.663 2.093 0.527 0.510 0.828 0.517 CB 1.436 30 residues pruned to eliminate duplicates Z: 26 23.593 2.313 0.400 0.465 0.960 0.600 CB 1.573 26 residues pruned to eliminate duplicates Z: 39 30.043 2.150 0.557 0.508 0.974 0.579 CB 1.483 39 residues pruned to eliminate duplicates Z: 34 29.224 2.261 0.517 0.494 0.970 0.576 CB 1.539 34 residues pruned to eliminate duplicates Z: 18 27.975 2.264 0.897 0.447 1.000 0.588 CB 1.667 18 residues pruned to eliminate duplicates Z: 46 32.614 2.058 0.701 0.501 0.978 0.622 CB 1.419 46 residues pruned to eliminate duplicates Z: 34 29.841 2.208 0.619 0.512 0.939 0.606 CB 1.529 34 residues pruned to eliminate duplicates Z: 11 22.485 2.293 0.794 0.523 1.000 0.800 CB 1.690 11 residues pruned to eliminate duplicates Z: 41 36.798 2.072 0.969 0.572 0.925 0.775 CB 1.438 41 residues pruned to eliminate duplicates Z: 52 39.658 2.132 0.730 0.544 0.961 0.667 CB 1.502 52 residues pruned to eliminate duplicates Z: 6 4.736 1.457 0.859 0.493 1.000 0.600 C 0.787 6 residues pruned to eliminate duplicates Z: 23 26.194 1.966 1.070 0.602 0.909 0.682 CA 1.370 23 residues pruned to eliminate duplicates Z: 12 27.026 2.093 1.329 0.672 0.909 0.727 CA 1.569 12 residues pruned to eliminate duplicates Z: 23 25.944 1.998 0.959 0.623 0.864 0.727 CB 1.457 23 residues pruned to eliminate duplicates Z: 23 27.522 2.016 0.950 0.615 0.955 0.591 CB 1.403 23 residues pruned to eliminate duplicates Z: 22 30.857 2.052 0.990 0.657 0.952 0.762 CB 1.497 22 residues pruned to eliminate duplicates Z: 24 26.303 1.963 1.006 0.585 0.913 0.609 CB 1.406 24 residues pruned to eliminate duplicates Z: 22 25.033 1.992 0.958 0.594 0.952 0.667 CB 1.344 22 residues pruned to eliminate duplicates Z: 22 27.398 1.988 1.131 0.581 0.905 0.619 CA 1.443 22 residues pruned to eliminate duplicates Z: 23 25.783 1.998 0.916 0.535 0.955 0.682 CA 1.453 23 residues pruned to eliminate duplicates Z: 22 28.173 1.992 1.006 0.636 0.952 0.762 CB 1.423 22 residues pruned to eliminate duplicates Z: 12 11.129 1.816 0.813 0.512 0.909 0.545 CB 1.107 12 residues pruned to eliminate duplicates Z: 23 25.268 2.015 0.988 0.622 0.864 0.682 CB 1.388 23 residues pruned to eliminate duplicates Z: 22 26.726 2.021 1.150 0.622 0.857 0.857 CB 1.396 22 residues pruned to eliminate duplicates Z: 25 23.869 1.932 0.975 0.554 0.917 0.708 CB 1.322 25 residues pruned to eliminate duplicates Z: 10 18.045 1.997 0.875 0.726 1.000 0.778 CB 1.311 10 residues pruned to eliminate duplicates Z: 6 3.882 1.493 0.336 0.359 1.000 0.600 CB 1.013 6 residues pruned to eliminate duplicates Z: 7 9.212 1.720 0.678 0.516 1.000 0.667 N 1.283 7 residues pruned to eliminate duplicates Z: 26 24.985 2.052 0.471 0.537 0.960 0.560 CB 1.664 26 residues pruned to eliminate duplicates Z: 27 24.906 2.084 0.611 0.495 0.885 0.538 CB 1.653 27 residues pruned to eliminate duplicates Z: 26 27.165 2.074 0.534 0.582 0.960 0.640 CB 1.644 26 residues pruned to eliminate duplicates Z: 29 25.350 2.084 0.567 0.504 0.893 0.464 CB 1.637 29 residues pruned to eliminate duplicates Z: 7 5.909 1.976 0.255 0.467 0.833 0.500 CA 1.207 7 residues pruned to eliminate duplicates Z: 26 21.992 2.066 0.409 0.523 0.880 0.520 CA 1.678 26 residues pruned to eliminate duplicates Z: 32 32.082 2.128 0.674 0.504 1.000 0.516 CB 1.610 32 residues pruned to eliminate duplicates Z: 26 30.339 2.045 0.623 0.558 1.000 0.680 CB 1.728 26 residues pruned to eliminate duplicates Z: 7 8.512 2.054 0.308 0.428 1.000 0.667 CA 1.393 7 residues pruned to eliminate duplicates Z: 28 23.580 2.027 0.415 0.483 1.000 0.481 CB 1.610 28 residues pruned to eliminate duplicates Z: 31 26.077 2.117 0.485 0.444 0.967 0.633 CB 1.660 31 residues pruned to eliminate duplicates Z: 33 29.696 2.111 0.577 0.500 0.969 0.688 CB 1.628 33 residues pruned to eliminate duplicates Z: 34 23.950 2.070 0.505 0.409 0.939 0.515 CB 1.568 34 residues pruned to eliminate duplicates Z: 19 21.652 2.102 0.826 0.404 0.944 0.500 CB 1.557 19 residues pruned to eliminate duplicates Z: 19 21.728 2.201 0.679 0.405 0.944 0.556 CB 1.621 19 residues pruned to eliminate duplicates Z: 34 29.390 2.107 0.640 0.489 0.970 0.636 CB 1.544 34 residues pruned to eliminate duplicates Z: 13 20.231 2.085 0.942 0.420 1.000 0.667 CB 1.568 13 residues pruned to eliminate duplicates Z: 12 18.784 2.035 1.148 0.397 0.909 0.545 C 1.589 12 residues pruned to eliminate duplicates Z: 13 16.079 2.114 0.826 0.379 0.917 0.667 CB 1.492 13 residues pruned to eliminate duplicates Z: 16 28.783 2.212 1.075 0.469 1.000 0.533 CB 1.671 16 residues pruned to eliminate duplicates Z: 12 17.337 2.077 0.848 0.350 1.000 0.636 CB 1.603 12 residues pruned to eliminate duplicates Z: 16 11.187 1.983 0.530 0.318 0.800 0.600 CB 1.455 16 residues pruned to eliminate duplicates Z: 59 52.926 2.182 0.894 0.594 0.931 0.586 CB 1.651 59 residues pruned to eliminate duplicates Z: 48 47.770 2.134 0.938 0.614 0.936 0.638 CB 1.615 48 residues pruned to eliminate duplicates Z: 59 53.701 2.192 0.929 0.571 0.948 0.638 CB 1.642 59 residues pruned to eliminate duplicates Z: 126 75.316 2.234 0.921 0.598 0.912 0.704 CB 1.568 126 residues pruned to eliminate duplicates Z: 98 67.376 2.204 0.929 0.546 0.928 0.670 CB 1.658 98 residues pruned to eliminate duplicates Z: 46 51.767 2.305 0.931 0.604 0.911 0.600 CB 1.723 46 residues pruned to eliminate duplicates Z: 47 50.822 2.307 0.832 0.602 0.957 0.652 CB 1.682 47 residues pruned to eliminate duplicates Z: 83 67.022 2.267 0.848 0.575 0.963 0.683 CB 1.706 83 residues pruned to eliminate duplicates Z: 81 64.953 2.288 0.878 0.564 0.938 0.700 CB 1.696 81 residues pruned to eliminate duplicates Z: 33 45.513 2.227 0.847 0.694 0.938 0.656 CA 1.747 33 residues pruned to eliminate duplicates Z: 81 70.378 2.299 0.960 0.565 0.950 0.625 CB 1.725 81 residues pruned to eliminate duplicates Z: 126 81.271 2.271 0.913 0.595 0.936 0.720 CB 1.634 126 residues pruned to eliminate duplicates Z: 46 52.912 2.313 0.916 0.614 0.933 0.711 CB 1.712 46 residues pruned to eliminate duplicates Z: 45 48.988 2.322 0.861 0.580 0.909 0.659 CB 1.742 45 residues pruned to eliminate duplicates Z: 33 50.760 2.296 0.960 0.676 0.969 0.719 CB 1.751 33 residues pruned to eliminate duplicates Z: 49 49.621 2.314 0.816 0.599 0.896 0.729 CB 1.731 49 residues pruned to eliminate duplicates Z: 46 51.564 2.279 0.816 0.637 0.956 0.667 CB 1.709 46 residues pruned to eliminate duplicates Z: 35 45.393 2.223 1.004 0.650 0.912 0.676 CB 1.666 35 residues pruned to eliminate duplicates Z: 49 51.691 2.312 0.930 0.587 0.875 0.667 CB 1.759 49 residues pruned to eliminate duplicates Z: 45 56.129 2.334 0.927 0.663 0.909 0.705 CB 1.779 45 residues pruned to eliminate duplicates Z: 135 75.631 2.206 0.853 0.580 0.933 0.627 CB 1.587 135 residues pruned to eliminate duplicates Z: 81 66.383 2.297 0.852 0.568 0.950 0.750 CB 1.720 81 residues pruned to eliminate duplicates Z: 48 48.709 2.282 0.815 0.564 0.936 0.638 CB 1.722 48 residues pruned to eliminate duplicates Z: 128 82.099 2.275 0.904 0.592 0.937 0.717 CB 1.644 128 residues pruned to eliminate duplicates Z: 81 62.633 2.270 0.902 0.535 0.925 0.600 CB 1.694 81 residues pruned to eliminate duplicates Z: 49 49.629 2.303 0.873 0.579 0.896 0.667 CB 1.718 49 residues pruned to eliminate duplicates Z: 46 53.873 2.327 0.921 0.615 0.911 0.711 CB 1.770 46 residues pruned to eliminate duplicates Z: 127 85.843 2.280 0.974 0.602 0.937 0.730 CB 1.646 127 residues pruned to eliminate duplicates Z: 81 70.576 2.295 0.945 0.556 0.975 0.762 CB 1.718 81 residues pruned to eliminate duplicates Z: 36 48.887 2.271 0.913 0.664 0.971 0.771 CB 1.681 36 residues pruned to eliminate duplicates Z: 81 68.107 2.292 0.878 0.570 0.963 0.725 CB 1.719 81 residues pruned to eliminate duplicates Z: 48 52.681 2.233 0.826 0.629 1.000 0.681 CB 1.670 48 residues pruned to eliminate duplicates Z: 83 61.429 2.240 0.803 0.578 0.951 0.720 CB 1.638 83 residues pruned to eliminate duplicates Z: 48 51.422 2.255 0.942 0.616 0.915 0.723 CB 1.678 48 residues pruned to eliminate duplicates Z: 81 54.467 2.163 0.808 0.565 0.875 0.637 CB 1.672 81 residues pruned to eliminate duplicates Z: 83 67.728 2.258 0.915 0.567 0.963 0.659 CB 1.683 83 residues pruned to eliminate duplicates Z: 82 64.670 2.252 0.891 0.546 0.963 0.704 CB 1.675 82 residues pruned to eliminate duplicates Z: 45 54.971 2.318 0.868 0.654 0.932 0.659 CB 1.780 45 residues pruned to eliminate duplicates Z: 44 61.605 2.353 0.950 0.640 1.000 0.767 CB 1.796 44 residues pruned to eliminate duplicates Z: 47 51.613 2.270 0.896 0.629 0.913 0.739 CB 1.716 47 residues pruned to eliminate duplicates Z: 126 84.833 2.289 0.871 0.612 0.952 0.768 CB 1.674 126 residues pruned to eliminate duplicates Z: 51 50.096 2.289 0.902 0.585 0.840 0.740 CA 1.785 51 residues pruned to eliminate duplicates Z: 124 82.666 2.291 0.913 0.592 0.943 0.667 CB 1.652 124 residues pruned to eliminate duplicates Z: 92 66.488 2.262 0.842 0.580 0.956 0.692 CB 1.620 92 residues pruned to eliminate duplicates Z: 82 65.180 2.253 0.913 0.565 0.951 0.716 CB 1.659 82 residues pruned to eliminate duplicates Z: 129 74.993 2.232 0.902 0.574 0.914 0.695 CB 1.590 129 residues pruned to eliminate duplicates Z: 81 67.134 2.294 0.893 0.582 0.950 0.713 CB 1.682 81 residues pruned to eliminate duplicates Z: 48 46.760 2.300 0.948 0.505 0.894 0.723 CB 1.694 48 residues pruned to eliminate duplicates Z: 49 49.749 2.295 0.917 0.599 0.896 0.688 CB 1.658 49 residues pruned to eliminate duplicates Z: 50 42.869 2.246 0.864 0.494 0.898 0.735 CB 1.639 50 residues pruned to eliminate duplicates Z: 81 72.007 2.285 1.027 0.564 0.950 0.738 CB 1.720 81 residues pruned to eliminate duplicates Z: 37 38.058 2.258 0.816 0.507 0.944 0.750 CB 1.626 37 residues pruned to eliminate duplicates Z: 94 67.232 2.268 0.915 0.586 0.914 0.731 CB 1.618 94 residues pruned to eliminate duplicates Z: 75 51.338 2.226 0.857 0.527 0.905 0.676 CB 1.552 75 residues pruned to eliminate duplicates Z: 39 36.357 2.164 0.927 0.467 0.895 0.684 CB 1.635 39 residues pruned to eliminate duplicates Z: 33 41.111 2.249 1.056 0.544 0.938 0.688 CB 1.606 33 residues pruned to eliminate duplicates Z: 32 46.534 2.288 1.151 0.559 0.968 0.710 CB 1.656 32 residues pruned to eliminate duplicates Z: 50 44.354 2.223 0.892 0.533 0.939 0.694 CB 1.554 50 residues pruned to eliminate duplicates Z: 124 80.702 2.244 0.950 0.604 0.919 0.715 CB 1.639 124 residues pruned to eliminate duplicates Z: 38 39.718 2.186 1.082 0.494 0.892 0.676 CB 1.618 38 residues pruned to eliminate duplicates Z: 78 63.896 2.250 0.955 0.616 0.948 0.740 CB 1.565 78 residues pruned to eliminate duplicates Z: 84 64.931 2.255 0.969 0.596 0.928 0.699 CB 1.578 84 residues pruned to eliminate duplicates Z: 77 61.207 2.222 0.973 0.606 0.934 0.724 CB 1.549 77 residues pruned to eliminate duplicates Z: 31 38.374 2.274 1.042 0.526 0.900 0.700 CB 1.634 31 residues pruned to eliminate duplicates Z: 31 46.235 2.312 1.088 0.566 0.933 0.800 CB 1.758 31 residues pruned to eliminate duplicates Z: 81 70.140 2.301 0.956 0.595 0.938 0.788 CB 1.697 81 residues pruned to eliminate duplicates Z: 36 39.647 2.188 1.077 0.530 0.943 0.743 CB 1.519 36 residues pruned to eliminate duplicates Z: 47 50.804 2.254 1.029 0.559 0.935 0.739 CB 1.654 47 residues pruned to eliminate duplicates Z: 87 67.206 2.250 0.989 0.545 0.942 0.698 CB 1.645 87 residues pruned to eliminate duplicates Z: 33 44.911 2.233 1.154 0.527 0.969 0.719 CB 1.659 33 residues pruned to eliminate duplicates Z: 83 71.092 2.264 0.924 0.595 0.976 0.720 CB 1.688 83 residues pruned to eliminate duplicates Z: 37 41.363 2.249 0.937 0.499 0.944 0.639 CB 1.678 37 residues pruned to eliminate duplicates Z: 36 42.582 2.246 1.060 0.489 0.971 0.600 CB 1.618 36 residues pruned to eliminate duplicates Z: 56 44.881 2.222 1.054 0.540 0.873 0.636 CB 1.461 56 residues pruned to eliminate duplicates Z: 77 59.069 2.229 0.963 0.601 0.908 0.724 CB 1.549 83 residues pruned to eliminate duplicates Z: 6 6.929 1.775 0.828 0.203 1.000 0.600 CA 1.359 6 residues pruned to eliminate duplicates Z: 35 39.868 2.190 1.004 0.502 0.971 0.676 CB 1.601 35 residues pruned to eliminate duplicates Z: 34 37.736 2.180 1.042 0.516 0.939 0.636 CB 1.547 34 residues pruned to eliminate duplicates Z: 36 39.939 2.276 0.990 0.514 0.886 0.657 CB 1.660 36 residues pruned to eliminate duplicates Z: 33 40.232 2.225 0.886 0.533 1.000 0.719 CB 1.641 33 residues pruned to eliminate duplicates Z: 33 41.430 2.229 0.997 0.521 0.969 0.688 CB 1.664 33 residues pruned to eliminate duplicates Z: 37 45.516 2.256 1.137 0.540 0.917 0.667 CB 1.651 37 residues pruned to eliminate duplicates Z: 79 61.897 2.241 0.885 0.605 0.936 0.744 CB 1.604 79 residues pruned to eliminate duplicates Z: 100 68.535 2.214 0.934 0.552 0.970 0.687 CB 1.577 100 residues pruned to eliminate duplicates Z: 56 47.488 2.215 1.027 0.544 0.927 0.691 CB 1.473 56 residues pruned to eliminate duplicates Z: 43 50.671 2.269 1.017 0.550 0.952 0.738 CB 1.709 43 residues pruned to eliminate duplicates Z: 48 44.052 2.212 0.942 0.513 0.894 0.766 CB 1.651 48 residues pruned to eliminate duplicates Z: 59 47.080 2.159 0.959 0.518 0.931 0.690 CB 1.542 59 residues pruned to eliminate duplicates Z: 47 50.013 2.247 1.116 0.546 0.935 0.696 CB 1.586 47 residues pruned to eliminate duplicates Z: 55 53.116 2.260 1.000 0.629 0.907 0.722 CB 1.561 55 residues pruned to eliminate duplicates Z: 68 54.268 2.186 0.829 0.610 0.940 0.731 CB 1.589 68 residues pruned to eliminate duplicates Z: 49 35.302 2.141 0.822 0.544 0.875 0.708 CB 1.430 49 residues pruned to eliminate duplicates Z: 77 62.344 2.258 0.926 0.581 0.961 0.658 CB 1.584 77 residues pruned to eliminate duplicates Z: 41 42.670 2.200 0.868 0.647 0.950 0.650 CB 1.507 41 residues pruned to eliminate duplicates Z: 19 23.423 2.145 0.554 0.634 0.944 0.667 CB 1.546 19 residues pruned to eliminate duplicates Z: 95 51.848 2.138 0.768 0.538 0.915 0.713 CB 1.490 95 residues pruned to eliminate duplicates Z: 82 62.758 2.214 0.942 0.605 0.951 0.741 CB 1.544 82 residues pruned to eliminate duplicates Z: 46 32.093 2.129 0.676 0.579 0.867 0.556 CB 1.433 46 residues pruned to eliminate duplicates Z: 53 46.292 2.114 0.854 0.607 0.942 0.673 CB 1.570 27 residues pruned to eliminate duplicates Z: 15 36.438 2.337 0.713 0.868 1.000 0.929 CB 1.777 15 residues pruned to eliminate duplicates Z: 45 31.744 2.068 0.782 0.579 0.841 0.568 CB 1.432 45 residues pruned to eliminate duplicates Z: 88 57.386 2.206 0.923 0.552 0.908 0.701 CB 1.518 88 residues pruned to eliminate duplicates Z: 35 38.527 2.230 0.712 0.680 0.912 0.794 CB 1.609 35 residues pruned to eliminate duplicates Z: 53 47.161 2.247 0.771 0.627 0.942 0.731 CB 1.547 53 residues pruned to eliminate duplicates Z: 46 35.343 2.126 0.766 0.615 0.889 0.689 CB 1.416 46 residues pruned to eliminate duplicates Z: 83 56.823 2.198 0.832 0.569 0.927 0.683 CB 1.572 83 residues pruned to eliminate duplicates Z: 93 59.649 2.228 0.856 0.587 0.913 0.739 CB 1.515 93 residues pruned to eliminate duplicates Z: 46 39.142 2.148 0.778 0.629 0.933 0.644 CB 1.451 46 residues pruned to eliminate duplicates Z: 98 62.219 2.242 0.865 0.575 0.897 0.691 CB 1.567 98 residues pruned to eliminate duplicates Z: 32 35.171 2.140 0.660 0.716 0.935 0.613 CB 1.562 32 residues pruned to eliminate duplicates Z: 126 85.182 2.278 0.987 0.603 0.928 0.712 CB 1.645 126 residues pruned to eliminate duplicates Z: 126 81.583 2.258 0.967 0.606 0.936 0.704 CB 1.587 126 residues pruned to eliminate duplicates Z: 38 34.308 2.222 0.719 0.647 0.865 0.784 CB 1.489 38 residues pruned to eliminate duplicates Z: 133 74.579 2.209 0.864 0.602 0.924 0.735 CB 1.548 84 residues pruned to eliminate duplicates Z: 11 18.063 2.158 0.535 0.861 0.900 0.700 CA 1.408 17 residues pruned to eliminate duplicates Z: 10 24.846 2.273 0.635 0.853 1.000 0.667 CA 1.647 10 residues pruned to eliminate duplicates Z: 10 23.571 2.259 0.624 0.837 1.000 0.667 CA 1.601 10 residues pruned to eliminate duplicates Z: 53 41.539 2.219 0.836 0.583 0.885 0.654 CB 1.476 53 residues pruned to eliminate duplicates Z: 82 64.112 2.232 0.922 0.603 0.951 0.741 CB 1.583 82 residues pruned to eliminate duplicates Z: 127 81.282 2.234 0.957 0.611 0.937 0.714 CB 1.592 127 residues pruned to eliminate duplicates Z: 11 21.640 2.184 0.645 0.850 1.000 0.700 CA 1.411 11 residues pruned to eliminate duplicates Z: 11 19.247 2.173 0.652 0.852 0.900 0.600 CA 1.394 11 residues pruned to eliminate duplicates 372 residues left after pruning, divided into chains as follows: A: 22 B: 189 C: 161 CC for partial structure against native data = 42.08 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 1 used as input for final density modification = 0.300, Contrast = 0.468, Connect. = 0.692 for dens.mod. cycle 1 = 0.317, Contrast = 0.545, Connect. = 0.727 for dens.mod. cycle 2 = 0.318, Contrast = 0.679, Connect. = 0.774 for dens.mod. cycle 3 = 0.318, Contrast = 0.684, Connect. = 0.776 for dens.mod. cycle 4 = 0.318, Contrast = 0.701, Connect. = 0.779 for dens.mod. cycle 5 = 0.318, Contrast = 0.703, Connect. = 0.781 for dens.mod. cycle 6 = 0.318, Contrast = 0.710, Connect. = 0.782 for dens.mod. cycle 7 = 0.318, Contrast = 0.710, Connect. = 0.784 for dens.mod. cycle 8 = 0.318, Contrast = 0.714, Connect. = 0.784 for dens.mod. cycle 9 = 0.318, Contrast = 0.714, Connect. = 0.785 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 3.65 - 2.89 - 2.53 - 2.30 - 2.14 - 2.02 - 1.92 - 1.83 - 1.76 - 1.70 0.788 0.770 0.771 0.788 0.811 0.797 0.770 0.739 0.723 0.693 0.941 0.929 0.926 0.937 0.954 0.940 0.917 0.890 0.868 0.843 N 4960 5050 4958 5017 4899 4802 4992 5503 5101 4182 Estimated mean FOM = 0.766 Pseudo-free CC = 74.89 % Best trace (cycle 1 with CC 42.88%) was saved as ./2i51-1.7-parrot-mrncs/2i51-1.7-parrot-mrncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.4 - Setup, data input and phasing 7.5 - FFTs and peak-searches 14.4 - Sphere of influence 0.6 - Rest of density modification 0.0 - Alpha-helix search 1787.7 - Tripeptide search 16279.5 - Chain tracing 0.0 - NCS analysis 34.9 - B-value refinement for trace 0.2 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 01:11:24 Total time: 18125.18 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 304.06 Used memory is bytes: 19339104