++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 19:51:46 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: ./2nuj-2.0-parrot-mrncs/2nuj-2.0-parrot-mrncs.phi -a -n -t20 Cell and symmetry only from ./2nuj-2.0-parrot-mrncs/2nuj-2.0-parrot-mrncs.ins Phases from ./2nuj-2.0-parrot-mrncs/2nuj-2.0-parrot-mrncs.phi Native data from ./2nuj-2.0-parrot-mrncs/2nuj-2.0-parrot-mrncs.hkl Listing output to ./2nuj-2.0-parrot-mrncs/2nuj-2.0-parrot-mrncs.lst Phases output to ./2nuj-2.0-parrot-mrncs/2nuj-2.0-parrot-mrncs.phs Poly-Ala trace output to ./2nuj-2.0-parrot-mrncs/2nuj-2.0-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 41 2 2 Allowed origin shift code: 9 32500 Reflections read from file ./2nuj-2.0-parrot-mrncs/2nuj-2.0-parrot-mrncs.phi 32500 Reflections read from file ./2nuj-2.0-parrot-mrncs/2nuj-2.0-parrot-mrncs.hkl 32500 Unique data, highest resolution = 2.000 Angstroms Anisotropic scaling: intensities multiplied by 0.000077h^2 +0.000077k^2 -0.000027l^2 +0.000000kl +0.000000hl +0.000000hk 231 Reflections with d > 2.200 and 0 in range 2.200 > d > 2.000 added Density sharpening factor set to 0.75 Fourier grid = 128 x 128 x 29 0.000 <= z <= 0.125 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.715 = 0.300, Contrast = 0.398, Connect. = 0.669 for dens.mod. cycle 1 = 0.300, Contrast = 0.522, Connect. = 0.688 for dens.mod. cycle 2 = 0.300, Contrast = 0.714, Connect. = 0.738 for dens.mod. cycle 3 = 0.300, Contrast = 0.791, Connect. = 0.757 for dens.mod. cycle 4 = 0.300, Contrast = 0.825, Connect. = 0.765 for dens.mod. cycle 5 = 0.300, Contrast = 0.842, Connect. = 0.771 for dens.mod. cycle 6 = 0.300, Contrast = 0.850, Connect. = 0.774 for dens.mod. cycle 7 = 0.300, Contrast = 0.854, Connect. = 0.777 for dens.mod. cycle 8 = 0.300, Contrast = 0.855, Connect. = 0.778 for dens.mod. cycle 9 = 0.300, Contrast = 0.856, Connect. = 0.779 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1527 peaks > 0.5 sigma used to seed fragment search Space for about 510 unique residues taking solvent into account 374 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 22 41.832 2.225 0.849 0.923 0.952 0.714 CA 1.637 B: 24 53.596 2.171 1.100 0.904 1.000 0.565 CB 1.747 22 residues pruned to eliminate duplicates C: 33 39.274 2.127 0.651 0.835 0.969 0.750 CA 1.529 33 residues pruned to eliminate duplicates D: 22 32.467 2.255 0.536 0.909 1.000 0.952 CA 1.452 22 residues pruned to eliminate duplicates E: 73 45.863 2.096 0.918 0.500 0.889 0.542 CB 1.513 F: 8 11.451 2.136 0.250 0.872 1.000 0.714 CA 1.181 8 residues pruned to eliminate duplicates G: 22 43.059 2.280 0.711 0.896 1.000 0.714 CA 1.726 22 residues pruned to eliminate duplicates H: 23 44.219 2.228 0.843 0.908 1.000 0.864 CA 1.630 23 residues pruned to eliminate duplicates I: 25 28.401 2.038 1.020 0.495 0.917 0.625 CB 1.545 J: 22 47.449 2.264 1.059 0.914 1.000 0.810 CB 1.571 K: 49 37.826 2.117 0.852 0.532 0.917 0.583 CB 1.471 26 residues pruned to eliminate duplicates L: 22 35.858 2.251 0.683 0.907 0.952 0.714 CA 1.542 22 residues pruned to eliminate duplicates M: 22 43.123 2.299 0.809 0.892 1.000 0.667 CA 1.626 22 residues pruned to eliminate duplicates N: 23 33.121 2.152 0.617 0.895 0.909 0.773 CA 1.600 23 residues pruned to eliminate duplicates O: 10 20.061 2.007 0.797 0.827 1.000 0.556 CA 1.398 P: 93 54.380 2.146 0.855 0.525 0.902 0.641 CB 1.541 49 residues pruned to eliminate duplicates Q: 23 36.660 2.161 0.757 0.911 1.000 0.818 CA 1.459 22 residues pruned to eliminate duplicates R: 48 46.962 2.212 0.931 0.602 0.936 0.702 CA 1.555 48 residues pruned to eliminate duplicates S: 19 20.873 1.913 1.026 0.471 0.944 0.667 CB 1.384 T: 70 43.496 2.016 0.989 0.505 0.899 0.594 CB 1.446 19 residues pruned to eliminate duplicates U: 17 35.943 2.247 0.882 0.870 0.938 0.750 CA 1.655 17 residues pruned to eliminate duplicates V: 24 40.233 2.136 0.808 0.911 1.000 0.826 CA 1.540 23 residues pruned to eliminate duplicates W: 23 47.364 2.202 0.927 0.916 1.000 0.636 CA 1.680 23 residues pruned to eliminate duplicates X: 8 11.975 2.337 0.257 0.870 1.000 1.000 CA 1.124 8 residues pruned to eliminate duplicates Y: 21 49.928 2.333 0.961 0.901 1.000 0.650 CA 1.742 21 residues pruned to eliminate duplicates Z: 46 46.635 2.220 1.003 0.601 0.911 0.711 CB 1.558 46 residues pruned to eliminate duplicates Z: 14 17.900 1.757 0.858 0.786 0.923 0.615 CB 1.282 14 residues pruned to eliminate duplicates Z: 47 55.541 2.209 1.242 0.557 0.913 0.674 CB 1.714 55 residues pruned to eliminate duplicates Z: 10 15.751 2.047 0.487 0.849 1.000 0.778 CA 1.279 10 residues pruned to eliminate duplicates Z: 28 36.840 2.144 1.121 0.502 0.963 0.593 CA 1.615 28 residues pruned to eliminate duplicates Z: 21 24.989 1.955 1.040 0.512 0.950 0.750 CB 1.457 Z: 43 36.979 2.095 1.138 0.438 0.905 0.524 CA 1.501 43 residues pruned to eliminate duplicates Z: 29 37.767 2.191 1.155 0.539 0.929 0.679 CB 1.566 29 residues pruned to eliminate duplicates Z: 45 50.549 2.234 0.930 0.637 0.909 0.682 CA 1.710 45 residues pruned to eliminate duplicates Z: 23 36.003 2.139 0.765 0.893 1.000 0.818 CA 1.459 23 residues pruned to eliminate duplicates Z: 11 14.011 1.705 0.718 0.800 1.000 0.500 CA 1.163 11 residues pruned to eliminate duplicates Z: 22 44.294 2.246 0.954 0.922 1.000 0.667 CA 1.548 22 residues pruned to eliminate duplicates Z: 22 33.621 2.215 0.734 0.895 1.000 0.857 CA 1.369 22 residues pruned to eliminate duplicates Z: 23 41.791 2.202 0.899 0.893 0.909 0.773 CA 1.682 23 residues pruned to eliminate duplicates Z: 22 48.986 2.289 0.979 0.891 0.952 0.667 CA 1.781 22 residues pruned to eliminate duplicates Z: 31 35.891 2.052 1.228 0.514 0.933 0.700 CB 1.514 31 residues pruned to eliminate duplicates Z: 13 22.465 2.010 0.670 0.864 1.000 0.667 CB 1.417 17 residues pruned to eliminate duplicates Z: 71 48.732 2.116 0.961 0.557 0.900 0.600 CB 1.476 71 residues pruned to eliminate duplicates Z: 21 23.709 2.011 1.147 0.393 0.900 0.600 CB 1.528 21 residues pruned to eliminate duplicates Z: 25 30.873 2.090 1.260 0.490 0.875 0.708 CB 1.539 23 residues pruned to eliminate duplicates Z: 13 23.900 2.023 0.687 0.857 1.000 0.667 CB 1.490 13 residues pruned to eliminate duplicates Z: 27 32.333 2.165 1.153 0.481 0.923 0.654 CA 1.503 27 residues pruned to eliminate duplicates Z: 23 29.816 2.132 0.563 0.902 0.955 0.773 CA 1.425 23 residues pruned to eliminate duplicates Z: 29 39.623 2.101 1.236 0.548 0.964 0.679 CB 1.577 30 residues pruned to eliminate duplicates Z: 18 25.111 2.201 0.981 0.464 0.941 0.588 CB 1.540 18 residues pruned to eliminate duplicates Z: 47 47.203 2.101 1.143 0.552 0.978 0.674 CA 1.502 48 residues pruned to eliminate duplicates Z: 11 22.780 2.113 0.861 0.885 0.900 0.700 CB 1.469 12 residues pruned to eliminate duplicates Z: 51 43.611 2.170 1.057 0.445 0.920 0.620 CB 1.590 51 residues pruned to eliminate duplicates Z: 13 16.642 1.894 0.731 0.477 1.000 0.500 CB 1.500 13 residues pruned to eliminate duplicates Z: 43 43.735 2.187 1.204 0.498 0.905 0.690 CB 1.551 43 residues pruned to eliminate duplicates Z: 20 26.291 2.100 0.810 0.521 1.000 0.526 CA 1.554 10 residues pruned to eliminate duplicates Z: 23 42.302 2.168 0.942 0.923 1.000 0.773 CA 1.504 23 residues pruned to eliminate duplicates Z: 43 27.443 2.021 0.782 0.518 0.857 0.595 CB 1.347 44 residues pruned to eliminate duplicates Z: 10 16.105 1.992 0.908 0.812 0.889 0.667 CA 1.211 10 residues pruned to eliminate duplicates Z: 72 48.696 2.120 1.077 0.538 0.859 0.648 CB 1.472 72 residues pruned to eliminate duplicates Z: 35 44.237 2.253 1.211 0.473 0.912 0.618 CB 1.716 35 residues pruned to eliminate duplicates Z: 13 20.868 1.933 0.659 0.838 1.000 0.750 CB 1.404 13 residues pruned to eliminate duplicates Z: 11 13.358 1.700 0.520 0.845 1.000 0.800 CA 1.215 11 residues pruned to eliminate duplicates Z: 85 59.510 2.180 0.934 0.518 0.940 0.631 CA 1.608 156 residues pruned to eliminate duplicates Z: 104 64.675 2.158 0.971 0.533 0.922 0.641 CB 1.572 104 residues pruned to eliminate duplicates Z: 22 19.208 1.970 0.868 0.393 0.905 0.476 CB 1.410 22 residues pruned to eliminate duplicates Z: 19 27.261 2.190 0.861 0.576 0.889 0.667 CA 1.649 19 residues pruned to eliminate duplicates Z: 9 17.710 1.906 0.747 0.825 1.000 0.750 CA 1.420 Z: 8 14.887 1.878 0.663 0.877 1.000 0.857 CB 1.309 8 residues pruned to eliminate duplicates Z: 18 18.541 1.904 0.772 0.544 0.882 0.471 CA 1.446 18 residues pruned to eliminate duplicates Z: 28 37.028 2.200 1.238 0.575 0.889 0.704 CB 1.514 28 residues pruned to eliminate duplicates Z: 12 21.269 2.130 1.053 0.907 0.818 0.727 CB 1.274 15 residues pruned to eliminate duplicates Z: 28 39.050 2.088 1.213 0.620 0.926 0.778 CA 1.568 28 residues pruned to eliminate duplicates Z: 19 21.500 2.008 0.727 0.525 0.944 0.444 CB 1.509 19 residues pruned to eliminate duplicates Z: 24 41.404 2.186 0.810 0.916 1.000 0.739 CA 1.541 24 residues pruned to eliminate duplicates Z: 6 3.841 1.968 -0.123 0.828 0.800 0.800 CA 0.936 6 residues pruned to eliminate duplicates Z: 28 34.372 2.020 1.237 0.530 0.926 0.741 CA 1.535 28 residues pruned to eliminate duplicates Z: 23 36.810 2.138 1.223 0.553 0.955 0.773 CA 1.643 23 residues pruned to eliminate duplicates Z: 24 39.597 2.100 1.046 0.930 0.957 0.739 CA 1.405 Z: 8 15.321 1.828 0.932 0.758 0.857 0.857 CB 1.520 10 residues pruned to eliminate duplicates Z: 8 16.286 1.894 0.789 0.785 1.000 0.857 CB 1.414 8 residues pruned to eliminate duplicates Z: 19 22.132 2.079 0.554 0.585 0.944 0.611 CA 1.576 7 residues pruned to eliminate duplicates Z: 13 16.520 1.857 0.703 0.813 0.917 0.500 CB 1.252 13 residues pruned to eliminate duplicates Z: 6 13.242 2.133 0.972 0.652 0.800 0.800 CB 1.527 Z: 53 43.167 2.098 1.065 0.494 0.885 0.577 CB 1.571 53 residues pruned to eliminate duplicates Z: 19 18.181 1.973 0.627 0.491 0.889 0.722 CB 1.515 19 residues pruned to eliminate duplicates Z: 7 6.964 1.648 0.611 0.701 1.000 0.500 CA 0.891 7 residues pruned to eliminate duplicates Z: 24 33.920 2.088 0.810 0.902 0.957 0.696 CA 1.395 24 residues pruned to eliminate duplicates Z: 99 67.211 2.207 1.007 0.553 0.908 0.633 CB 1.602 99 residues pruned to eliminate duplicates Z: 8 19.299 2.103 0.969 0.799 0.857 0.429 CA 1.582 8 residues pruned to eliminate duplicates Z: 8 6.660 1.864 0.736 0.433 0.571 0.429 CA 1.459 8 residues pruned to eliminate duplicates Z: 24 43.389 2.068 1.025 0.931 1.000 0.783 CA 1.509 24 residues pruned to eliminate duplicates Z: 29 41.316 2.184 1.200 0.573 0.929 0.679 CB 1.630 29 residues pruned to eliminate duplicates Z: 28 40.309 2.142 1.188 0.546 0.963 0.778 CA 1.643 28 residues pruned to eliminate duplicates Z: 92 61.953 2.197 1.012 0.500 0.912 0.637 CB 1.611 92 residues pruned to eliminate duplicates Z: 41 41.793 2.133 1.072 0.513 0.925 0.675 CB 1.594 41 residues pruned to eliminate duplicates Z: 6 3.990 1.987 -0.344 0.642 0.800 0.800 CB 1.498 Z: 22 40.158 2.265 0.806 0.931 1.000 0.810 CA 1.497 22 residues pruned to eliminate duplicates Z: 12 22.164 2.018 0.610 0.862 1.000 0.727 CB 1.509 12 residues pruned to eliminate duplicates Z: 21 22.863 2.028 0.818 0.669 0.900 0.700 CB 1.318 21 residues pruned to eliminate duplicates Z: 18 18.739 1.959 0.649 0.770 0.882 0.647 CB 1.256 18 residues pruned to eliminate duplicates Z: 9 11.460 1.875 0.865 0.515 0.750 0.500 CB 1.522 8 residues pruned to eliminate duplicates Z: 9 19.147 2.126 0.733 0.818 1.000 0.875 CB 1.393 9 residues pruned to eliminate duplicates Z: 7 6.816 1.574 0.534 0.735 1.000 0.500 CA 0.933 7 residues pruned to eliminate duplicates Z: 7 11.519 1.914 0.624 0.695 0.833 0.833 CA 1.519 Z: 35 25.659 2.026 0.820 0.596 0.824 0.676 CB 1.323 35 residues pruned to eliminate duplicates Z: 22 38.469 2.236 0.823 0.892 0.952 0.762 CA 1.553 22 residues pruned to eliminate duplicates Z: 9 6.781 1.796 -0.082 0.672 1.000 0.625 CB 1.242 Z: 24 31.150 2.122 1.374 0.448 0.913 0.522 CA 1.489 24 residues pruned to eliminate duplicates Z: 36 40.833 2.179 1.290 0.463 0.886 0.486 CB 1.621 36 residues pruned to eliminate duplicates Z: 24 33.532 2.070 0.797 0.919 1.000 0.826 CA 1.325 24 residues pruned to eliminate duplicates Z: 9 4.488 1.645 0.051 0.345 0.875 0.625 CB 1.241 Z: 11 23.241 2.172 0.869 0.882 1.000 0.800 CB 1.310 11 residues pruned to eliminate duplicates Z: 50 40.208 2.027 0.941 0.522 0.918 0.633 CB 1.554 69 residues pruned to eliminate duplicates Z: 48 45.023 2.067 1.098 0.529 0.957 0.766 CB 1.537 48 residues pruned to eliminate duplicates Z: 10 20.354 1.939 0.796 0.861 1.000 0.889 CA 1.431 10 residues pruned to eliminate duplicates Z: 9 25.091 2.189 1.043 0.866 1.000 0.750 CA 1.453 9 residues pruned to eliminate duplicates Z: 23 44.172 2.165 1.088 0.911 1.000 0.636 CB 1.476 24 residues pruned to eliminate duplicates Z: 31 27.696 2.098 0.671 0.599 0.933 0.700 CA 1.406 28 residues pruned to eliminate duplicates Z: 10 12.058 1.829 0.535 0.750 0.889 0.556 CB 1.288 Z: 25 16.833 1.851 0.553 0.591 0.958 0.708 CB 1.143 25 residues pruned to eliminate duplicates Z: 38 37.384 2.182 1.129 0.446 0.919 0.649 CA 1.522 38 residues pruned to eliminate duplicates Z: 53 43.043 2.148 0.867 0.558 0.865 0.596 CA 1.625 53 residues pruned to eliminate duplicates Z: 40 29.611 2.071 0.858 0.568 0.846 0.564 CB 1.363 40 residues pruned to eliminate duplicates Z: 18 27.131 2.088 1.280 0.464 0.941 0.647 CB 1.523 18 residues pruned to eliminate duplicates Z: 12 24.419 2.008 1.348 0.621 1.000 0.636 CB 1.393 12 residues pruned to eliminate duplicates Z: 12 19.591 2.067 0.840 0.881 0.909 0.545 CB 1.237 12 residues pruned to eliminate duplicates Z: 18 17.385 2.018 0.706 0.681 0.824 0.706 CB 1.259 18 residues pruned to eliminate duplicates Z: 22 25.949 2.034 0.881 0.513 0.952 0.714 CB 1.534 22 residues pruned to eliminate duplicates Z: 42 23.810 1.882 0.590 0.554 0.951 0.537 CB 1.239 42 residues pruned to eliminate duplicates Z: 19 24.981 2.157 0.714 0.595 0.889 0.611 CA 1.636 19 residues pruned to eliminate duplicates Z: 21 49.620 2.340 0.973 0.907 1.000 0.750 CA 1.709 21 residues pruned to eliminate duplicates Z: 9 5.734 1.798 0.859 0.183 0.750 0.500 CA 1.184 9 residues pruned to eliminate duplicates Z: 11 10.124 1.961 0.817 0.226 0.800 0.600 CB 1.548 11 residues pruned to eliminate duplicates Z: 34 36.657 2.115 1.196 0.456 0.939 0.697 CB 1.530 34 residues pruned to eliminate duplicates Z: 33 27.431 2.088 0.942 0.458 0.844 0.594 CA 1.479 33 residues pruned to eliminate duplicates Z: 9 13.404 1.888 0.542 0.819 0.875 0.750 CA 1.411 10 residues pruned to eliminate duplicates Z: 21 48.765 2.289 1.102 0.935 1.000 0.650 CA 1.580 26 residues pruned to eliminate duplicates Z: 19 19.816 1.968 0.781 0.550 0.889 0.500 CB 1.428 19 residues pruned to eliminate duplicates Z: 53 33.510 2.027 0.896 0.498 0.885 0.635 CB 1.369 53 residues pruned to eliminate duplicates Z: 8 9.128 1.727 0.963 0.548 0.714 0.571 CB 1.360 Z: 10 15.790 1.746 0.623 0.846 1.000 0.778 CA 1.380 10 residues pruned to eliminate duplicates Z: 17 13.672 2.049 0.983 0.312 0.750 0.438 CB 1.382 17 residues pruned to eliminate duplicates Z: 9 8.240 1.819 -0.078 0.761 1.000 1.000 CB 1.376 6 residues pruned to eliminate duplicates Z: 15 16.785 2.206 0.293 0.873 1.000 0.929 CA 1.145 15 residues pruned to eliminate duplicates Z: 19 21.478 1.979 0.656 0.582 0.944 0.611 CA 1.511 9 residues pruned to eliminate duplicates Z: 28 30.270 2.067 1.004 0.487 0.926 0.630 CB 1.539 28 residues pruned to eliminate duplicates Z: 46 49.154 2.229 1.059 0.592 0.933 0.711 CB 1.567 25 residues pruned to eliminate duplicates Z: 13 18.525 2.021 0.383 0.855 1.000 0.667 CB 1.412 13 residues pruned to eliminate duplicates Z: 9 15.870 1.937 0.690 0.815 1.000 0.875 CB 1.303 9 residues pruned to eliminate duplicates Z: 26 18.321 1.897 0.746 0.454 0.880 0.600 CB 1.318 26 residues pruned to eliminate duplicates Z: 20 23.961 2.061 0.781 0.539 0.895 0.737 CA 1.611 20 residues pruned to eliminate duplicates Z: 13 24.754 1.975 0.963 0.880 1.000 0.833 CB 1.335 12 residues pruned to eliminate duplicates Z: 12 20.147 2.004 0.573 0.849 1.000 0.636 CB 1.429 12 residues pruned to eliminate duplicates Z: 22 38.923 2.182 0.784 0.914 1.000 0.714 CA 1.542 22 residues pruned to eliminate duplicates Z: 52 44.444 2.180 0.828 0.587 0.922 0.725 CA 1.558 52 residues pruned to eliminate duplicates Z: 23 17.363 1.895 0.802 0.654 0.909 0.682 CB 1.033 23 residues pruned to eliminate duplicates Z: 38 23.013 1.899 0.532 0.610 0.919 0.649 CB 1.275 47 residues pruned to eliminate duplicates Z: 82 49.611 2.057 1.110 0.424 0.901 0.654 CB 1.525 82 residues pruned to eliminate duplicates Z: 27 40.677 2.152 1.190 0.580 0.962 0.615 CB 1.630 27 residues pruned to eliminate duplicates Z: 70 61.316 2.192 1.017 0.525 0.971 0.638 CB 1.676 70 residues pruned to eliminate duplicates Z: 7 12.283 1.792 0.701 0.811 1.000 0.667 CB 1.255 7 residues pruned to eliminate duplicates Z: 29 22.083 1.909 1.007 0.433 0.857 0.607 CB 1.362 29 residues pruned to eliminate duplicates Z: 20 17.462 1.983 0.631 0.494 0.895 0.579 CB 1.392 21 residues pruned to eliminate duplicates Z: 18 17.147 1.995 0.755 0.495 0.824 0.412 CA 1.450 18 residues pruned to eliminate duplicates Z: 44 42.465 2.113 1.066 0.504 0.907 0.651 CA 1.629 44 residues pruned to eliminate duplicates Z: 23 19.419 1.887 0.715 0.450 0.818 0.682 CB 1.644 23 residues pruned to eliminate duplicates Z: 19 35.128 2.145 1.133 0.568 1.000 0.833 CA 1.694 19 residues pruned to eliminate duplicates Z: 41 16.950 1.817 0.409 0.516 0.825 0.625 CB 1.248 41 residues pruned to eliminate duplicates Z: 7 5.050 1.613 0.296 0.574 0.833 0.667 CB 1.102 Z: 7 7.402 1.803 0.560 0.649 0.833 0.833 CB 1.123 7 residues pruned to eliminate duplicates Z: 29 47.327 2.115 1.472 0.616 0.964 0.750 CA 1.590 29 residues pruned to eliminate duplicates Z: 18 34.112 1.960 1.168 0.832 1.000 0.765 CB 1.462 18 residues pruned to eliminate duplicates Z: 8 15.512 1.938 0.625 0.796 1.000 0.857 CA 1.436 8 residues pruned to eliminate duplicates Z: 21 20.269 1.942 0.944 0.447 0.900 0.700 CB 1.408 21 residues pruned to eliminate duplicates Z: 8 10.185 1.882 0.648 0.505 0.857 0.714 CA 1.441 8 residues pruned to eliminate duplicates Z: 23 16.692 1.837 0.550 0.629 0.909 0.591 CB 1.217 18 residues pruned to eliminate duplicates Z: 18 23.932 2.208 0.737 0.515 0.941 0.588 CA 1.583 18 residues pruned to eliminate duplicates Z: 49 36.453 2.129 0.867 0.452 0.917 0.646 CB 1.517 49 residues pruned to eliminate duplicates Z: 20 22.588 2.043 0.753 0.530 1.000 0.737 CA 1.404 20 residues pruned to eliminate duplicates Z: 48 43.335 2.057 1.070 0.519 0.936 0.660 CB 1.556 48 residues pruned to eliminate duplicates Z: 8 3.551 1.824 0.186 0.526 0.714 0.714 CB 0.847 8 residues pruned to eliminate duplicates Z: 14 20.621 2.143 0.586 0.862 0.923 0.692 CA 1.338 14 residues pruned to eliminate duplicates Z: 13 18.081 1.928 0.421 0.863 1.000 0.667 CB 1.398 13 residues pruned to eliminate duplicates Z: 16 14.220 1.834 1.022 0.427 0.733 0.533 CB 1.457 16 residues pruned to eliminate duplicates Z: 22 18.519 1.971 0.686 0.487 0.857 0.619 CA 1.439 22 residues pruned to eliminate duplicates Z: 10 8.732 1.872 -0.033 0.748 1.000 0.778 CB 1.288 7 residues pruned to eliminate duplicates Z: 42 34.223 2.124 0.975 0.438 0.854 0.537 CB 1.591 42 residues pruned to eliminate duplicates Z: 8 9.087 1.940 0.519 0.473 1.000 0.571 CA 1.198 8 residues pruned to eliminate duplicates Z: 43 39.919 2.111 0.938 0.496 0.952 0.643 CA 1.587 43 residues pruned to eliminate duplicates Z: 22 38.818 2.239 0.653 0.878 0.952 0.714 CA 1.744 22 residues pruned to eliminate duplicates Z: 11 9.288 1.718 0.470 0.535 0.900 0.500 CB 1.249 9 residues pruned to eliminate duplicates Z: 24 18.117 1.874 0.489 0.487 0.957 0.565 CA 1.435 22 residues pruned to eliminate duplicates Z: 7 5.391 1.526 0.799 0.381 1.000 0.667 CA 0.910 Z: 20 40.459 2.310 0.999 0.781 0.947 0.632 CA 1.657 20 residues pruned to eliminate duplicates Z: 12 12.688 2.021 0.539 0.851 0.818 0.545 CB 1.113 12 residues pruned to eliminate duplicates Z: 8 9.400 1.822 0.459 0.733 0.857 0.714 CB 1.265 8 residues pruned to eliminate duplicates Z: 89 58.060 2.147 0.958 0.524 0.898 0.625 CB 1.602 89 residues pruned to eliminate duplicates Z: 21 15.431 1.971 0.727 0.664 0.700 0.650 CB 1.244 21 residues pruned to eliminate duplicates Z: 9 13.132 1.957 0.381 0.873 1.000 0.750 CA 1.252 9 residues pruned to eliminate duplicates Z: 6 2.111 1.627 -0.069 0.773 0.600 0.600 CB 0.816 Z: 11 18.145 1.929 0.867 0.885 0.900 0.600 CB 1.279 11 residues pruned to eliminate duplicates Z: 7 4.170 1.864 -0.338 0.687 1.000 0.500 CB 1.162 7 residues pruned to eliminate duplicates Z: 12 20.543 2.066 0.716 0.892 1.000 0.909 CB 1.255 12 residues pruned to eliminate duplicates Z: 7 3.487 1.760 -0.364 0.566 0.833 0.667 C 1.432 Z: 8 6.655 1.718 1.055 0.564 0.714 0.571 CB 0.937 Z: 7 3.971 1.700 -0.262 0.576 1.000 0.833 CB 1.201 Z: 20 18.037 1.972 0.946 0.445 0.842 0.579 CA 1.355 20 residues pruned to eliminate duplicates Z: 11 15.183 1.860 0.936 0.744 0.900 0.300 CA 1.192 11 residues pruned to eliminate duplicates Z: 21 26.980 2.070 1.088 0.551 0.900 0.650 CB 1.475 21 residues pruned to eliminate duplicates Z: 41 42.984 2.179 0.913 0.607 0.925 0.725 CB 1.592 37 residues pruned to eliminate duplicates Z: 12 15.744 1.963 0.192 0.864 1.000 0.727 CB 1.486 12 residues pruned to eliminate duplicates Z: 12 20.917 2.087 0.644 0.892 1.000 0.909 CB 1.320 12 residues pruned to eliminate duplicates Z: 9 3.426 1.489 -0.181 0.609 1.000 0.750 CB 0.895 9 residues pruned to eliminate duplicates Z: 6 3.642 1.447 0.981 0.454 0.800 0.600 N 0.745 Z: 43 39.961 2.025 1.195 0.515 0.905 0.619 CA 1.510 43 residues pruned to eliminate duplicates Z: 20 35.828 2.145 1.180 0.591 0.947 0.789 CB 1.702 20 residues pruned to eliminate duplicates Z: 29 34.806 2.062 1.138 0.531 0.964 0.750 CB 1.501 29 residues pruned to eliminate duplicates Z: 25 17.242 1.811 0.611 0.530 0.875 0.500 CA 1.338 25 residues pruned to eliminate duplicates Z: 21 15.576 1.937 0.653 0.612 0.850 0.650 CB 1.151 21 residues pruned to eliminate duplicates Z: 76 67.467 2.164 1.164 0.554 0.933 0.680 CB 1.692 76 residues pruned to eliminate duplicates Z: 26 18.939 1.901 0.766 0.656 0.880 0.560 CB 1.109 26 residues pruned to eliminate duplicates Z: 22 39.542 2.257 0.770 0.923 1.000 0.762 CB 1.518 22 residues pruned to eliminate duplicates Z: 81 60.284 2.172 1.035 0.512 0.950 0.700 CA 1.586 81 residues pruned to eliminate duplicates Z: 67 50.017 2.127 0.993 0.548 0.879 0.576 CB 1.578 113 residues pruned to eliminate duplicates Z: 8 6.627 1.666 0.228 0.698 1.000 0.714 CB 1.021 8 residues pruned to eliminate duplicates Z: 18 4.364 1.508 0.001 0.390 0.765 0.529 CB 1.030 18 residues pruned to eliminate duplicates Z: 36 38.187 2.165 1.078 0.515 0.943 0.543 CA 1.499 36 residues pruned to eliminate duplicates Z: 9 18.743 2.063 0.819 0.619 1.000 0.750 CA 1.579 9 residues pruned to eliminate duplicates Z: 26 19.861 1.908 1.253 0.379 0.760 0.520 CB 1.384 26 residues pruned to eliminate duplicates Z: 10 12.010 1.796 0.431 0.783 0.889 0.667 CA 1.366 10 residues pruned to eliminate duplicates Z: 39 35.550 2.142 0.901 0.543 0.921 0.658 CA 1.474 Z: 6 11.279 1.800 1.269 0.584 0.800 0.800 CA 1.424 Z: 8 6.128 1.730 -0.015 0.605 1.000 0.714 C 1.229 Z: 6 2.446 1.547 0.619 0.409 0.800 0.400 CB 0.601 Z: 67 57.468 2.183 0.984 0.558 0.955 0.773 CB 1.617 67 residues pruned to eliminate duplicates Z: 26 46.789 2.179 1.303 0.601 1.000 0.800 CA 1.694 26 residues pruned to eliminate duplicates Z: 11 10.754 1.858 0.666 0.412 0.900 0.400 CB 1.339 11 residues pruned to eliminate duplicates Z: 8 7.516 1.354 1.029 0.682 1.000 0.571 CB 0.874 7 1.687 1.607 0.689 0.445 0.667 0.500 CB 0.403 ? Z: 14 8.985 1.839 0.507 0.311 0.846 0.615 CB 1.311 9 residues pruned to eliminate duplicates Z: 9 16.899 1.881 0.953 0.864 0.875 0.875 CA 1.362 9 residues pruned to eliminate duplicates Z: 6 9.591 2.032 0.599 0.432 1.000 1.000 CA 1.416 6 residues pruned to eliminate duplicates Z: 21 24.973 2.032 1.025 0.535 0.850 0.650 CA 1.542 21 residues pruned to eliminate duplicates Z: 9 3.206 1.330 0.547 0.217 0.875 0.500 CB 0.879 Z: 18 33.571 2.098 1.261 0.633 1.000 0.647 CA 1.515 18 residues pruned to eliminate duplicates Z: 43 36.642 2.120 1.077 0.460 0.881 0.595 CB 1.517 43 residues pruned to eliminate duplicates Z: 8 2.973 1.523 0.596 0.282 0.714 0.429 CB 0.827 6 residues pruned to eliminate duplicates Z: 20 15.345 2.036 0.335 0.464 0.895 0.526 CB 1.501 20 residues pruned to eliminate duplicates Z: 15 22.976 2.023 1.048 0.525 1.000 0.786 CB 1.446 15 residues pruned to eliminate duplicates Z: 18 20.430 2.118 0.931 0.417 0.882 0.471 CB 1.497 24 residues pruned to eliminate duplicates Z: 38 31.844 2.048 0.913 0.480 0.865 0.568 CB 1.577 38 residues pruned to eliminate duplicates Z: 8 14.507 1.794 1.052 0.626 1.000 0.714 CA 1.322 8 residues pruned to eliminate duplicates Z: 30 21.179 1.951 0.663 0.603 0.862 0.759 CB 1.275 30 residues pruned to eliminate duplicates Z: 6 3.582 1.722 0.264 0.424 0.800 0.800 N 0.996 Z: 6 4.618 1.322 0.862 0.492 0.800 0.200 N 1.057 Z: 21 44.886 2.367 0.732 0.932 1.000 0.700 CA 1.710 21 residues pruned to eliminate duplicates Z: 11 15.625 2.081 0.925 0.559 0.800 0.600 CA 1.455 11 residues pruned to eliminate duplicates Z: 6 5.606 1.694 0.535 0.490 0.800 0.800 CB 1.217 7 residues pruned to eliminate duplicates Z: 8 4.357 1.636 0.360 0.447 0.857 0.429 CB 0.911 8 residues pruned to eliminate duplicates 7 1.711 1.340 0.082 0.351 0.833 0.333 CB 0.679 ? Z: 18 20.156 2.038 1.120 0.458 0.882 0.529 CB 1.339 18 residues pruned to eliminate duplicates Z: 20 14.627 1.806 0.498 0.478 0.947 0.526 CB 1.338 17 residues pruned to eliminate duplicates Z: 9 19.729 2.223 0.813 0.754 1.000 0.625 CA 1.380 9 residues pruned to eliminate duplicates Z: 42 27.618 1.925 0.836 0.551 0.902 0.610 CB 1.287 45 residues pruned to eliminate duplicates Z: 11 11.369 1.580 0.828 0.617 0.800 0.700 N 1.393 11 residues pruned to eliminate duplicates Z: 47 42.930 2.186 0.861 0.601 0.913 0.609 CB 1.548 44 residues pruned to eliminate duplicates Z: 11 16.103 2.099 0.626 0.623 0.900 0.900 CA 1.476 11 residues pruned to eliminate duplicates Z: 19 25.275 2.091 0.768 0.611 0.944 0.889 CB 1.535 20 residues pruned to eliminate duplicates Z: 6 4.112 1.400 0.115 0.679 1.000 0.400 CB 1.000 Z: 13 19.190 1.946 0.981 0.645 0.833 0.750 CA 1.505 13 residues pruned to eliminate duplicates Z: 9 2.278 1.513 0.547 0.130 0.500 0.250 CA 1.092 306 residues left after pruning, divided into chains as follows: A: 19 B: 150 C: 47 D: 90 CC for partial structure against native data = 43.20 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.556, Connect. = 0.707 for dens.mod. cycle 1 = 0.300, Contrast = 0.656, Connect. = 0.744 for dens.mod. cycle 2 = 0.300, Contrast = 0.789, Connect. = 0.771 for dens.mod. cycle 3 = 0.300, Contrast = 0.813, Connect. = 0.774 for dens.mod. cycle 4 = 0.300, Contrast = 0.831, Connect. = 0.776 for dens.mod. cycle 5 = 0.300, Contrast = 0.839, Connect. = 0.778 for dens.mod. cycle 6 = 0.300, Contrast = 0.845, Connect. = 0.779 for dens.mod. cycle 7 = 0.300, Contrast = 0.846, Connect. = 0.781 for dens.mod. cycle 8 = 0.300, Contrast = 0.848, Connect. = 0.781 for dens.mod. cycle 9 = 0.300, Contrast = 0.846, Connect. = 0.782 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1611 peaks > 0.5 sigma used to seed fragment search Space for about 510 unique residues taking solvent into account 382 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 24 46.980 2.268 0.717 0.924 1.000 0.739 CA 1.767 B: 25 33.993 2.204 0.450 0.901 1.000 0.875 CA 1.549 25 residues pruned to eliminate duplicates C: 22 24.223 2.352 0.139 0.884 1.000 0.857 CA 1.426 22 residues pruned to eliminate duplicates D: 17 33.853 2.392 0.515 0.917 1.000 0.812 CA 1.647 17 residues pruned to eliminate duplicates E: 23 25.596 2.226 0.261 0.913 1.000 0.818 CA 1.376 23 residues pruned to eliminate duplicates F: 23 46.989 2.308 0.842 0.932 0.955 0.682 CA 1.724 22 residues pruned to eliminate duplicates G: 24 38.472 2.205 0.716 0.907 1.000 0.739 CA 1.507 H: 17 52.050 2.380 1.111 0.927 1.000 0.812 CA 1.815 19 residues pruned to eliminate duplicates I: 22 31.116 2.317 0.487 0.889 1.000 0.952 CA 1.418 22 residues pruned to eliminate duplicates J: 22 40.212 2.311 0.598 0.917 0.952 0.571 CA 1.761 24 residues pruned to eliminate duplicates K: 22 47.234 2.415 0.808 0.914 0.952 0.667 CA 1.753 22 residues pruned to eliminate duplicates L: 69 53.809 2.221 0.842 0.550 0.912 0.662 CA 1.666 21 residues pruned to eliminate duplicates M: 19 45.993 2.284 0.923 0.918 1.000 0.889 CA 1.740 19 residues pruned to eliminate duplicates N: 22 39.497 2.250 0.808 0.926 0.952 0.762 CA 1.560 23 residues pruned to eliminate duplicates O: 29 33.961 2.259 0.676 0.670 0.893 0.714 CA 1.623 29 residues pruned to eliminate duplicates P: 24 46.590 2.302 0.802 0.926 0.957 0.565 CA 1.718 24 residues pruned to eliminate duplicates Q: 22 35.807 2.323 0.658 0.897 1.000 0.905 CA 1.453 22 residues pruned to eliminate duplicates R: 55 47.839 2.236 0.793 0.566 0.926 0.704 CA 1.645 55 residues pruned to eliminate duplicates S: 24 33.627 2.259 1.013 0.499 0.913 0.696 CA 1.690 T: 29 40.964 2.201 1.126 0.529 1.000 0.679 CA 1.607 U: 24 38.175 2.225 0.545 0.918 1.000 0.783 CA 1.633 24 residues pruned to eliminate duplicates V: 42 40.479 2.134 1.036 0.502 0.902 0.659 CA 1.608 27 residues pruned to eliminate duplicates W: 23 44.408 2.240 0.850 0.920 1.000 0.818 CA 1.610 22 residues pruned to eliminate duplicates X: 30 39.536 2.193 1.074 0.563 0.966 0.690 CA 1.572 29 residues pruned to eliminate duplicates Y: 23 47.270 2.249 1.000 0.914 0.955 0.545 CB 1.660 23 residues pruned to eliminate duplicates Z: 52 52.229 2.260 0.894 0.533 0.941 0.569 CA 1.756 52 residues pruned to eliminate duplicates Z: 22 43.094 2.314 0.804 0.924 1.000 0.810 CA 1.583 22 residues pruned to eliminate duplicates Z: 43 51.014 2.270 1.009 0.584 0.929 0.643 CA 1.714 43 residues pruned to eliminate duplicates Z: 39 38.428 2.150 0.980 0.496 0.895 0.632 CA 1.643 40 residues pruned to eliminate duplicates Z: 23 30.610 2.162 0.547 0.896 1.000 0.818 CA 1.397 23 residues pruned to eliminate duplicates Z: 51 40.907 2.103 0.923 0.474 0.940 0.640 CA 1.562 45 residues pruned to eliminate duplicates Z: 23 34.784 2.257 0.593 0.912 1.000 0.909 CA 1.461 23 residues pruned to eliminate duplicates Z: 20 26.450 2.170 0.733 0.547 1.000 0.579 CA 1.542 Z: 37 35.062 2.186 1.116 0.441 0.861 0.583 CB 1.558 23 residues pruned to eliminate duplicates Z: 52 45.998 2.252 0.665 0.593 0.922 0.647 CB 1.705 52 residues pruned to eliminate duplicates Z: 10 14.118 2.033 0.563 0.795 0.889 0.778 CA 1.286 10 residues pruned to eliminate duplicates Z: 49 38.732 2.128 0.864 0.417 0.958 0.667 CB 1.604 49 residues pruned to eliminate duplicates Z: 46 36.470 2.124 0.900 0.500 0.956 0.711 CB 1.410 46 residues pruned to eliminate duplicates Z: 24 43.655 2.204 0.866 0.912 1.000 0.783 CA 1.568 24 residues pruned to eliminate duplicates Z: 22 43.058 2.387 0.754 0.910 0.952 0.714 CA 1.671 22 residues pruned to eliminate duplicates Z: 38 29.893 2.152 0.866 0.449 0.811 0.595 CA 1.590 38 residues pruned to eliminate duplicates Z: 27 27.035 2.055 0.952 0.512 0.846 0.538 CB 1.543 21 residues pruned to eliminate duplicates Z: 10 14.612 1.919 0.616 0.758 1.000 0.667 CA 1.248 Z: 31 37.641 2.183 1.088 0.525 0.967 0.633 CA 1.522 31 residues pruned to eliminate duplicates Z: 23 41.914 2.284 0.774 0.888 1.000 0.727 CA 1.589 23 residues pruned to eliminate duplicates Z: 23 40.115 2.219 0.815 0.932 1.000 0.773 CA 1.483 23 residues pruned to eliminate duplicates Z: 20 20.277 1.962 0.850 0.495 0.895 0.632 CB 1.441 20 residues pruned to eliminate duplicates Z: 21 27.792 2.073 0.988 0.552 1.000 0.750 CB 1.432 Z: 20 17.376 2.100 0.814 0.296 0.842 0.368 CB 1.562 20 residues pruned to eliminate duplicates Z: 27 41.647 2.208 1.200 0.564 0.923 0.731 CA 1.712 29 residues pruned to eliminate duplicates Z: 43 31.251 2.060 0.882 0.525 0.881 0.619 CB 1.377 16 residues pruned to eliminate duplicates Z: 12 24.786 2.195 0.885 0.904 0.909 0.727 CB 1.415 12 residues pruned to eliminate duplicates Z: 11 16.597 1.849 0.770 0.806 1.000 0.700 CA 1.228 11 residues pruned to eliminate duplicates Z: 22 42.284 2.438 0.619 0.915 1.000 0.762 CA 1.652 22 residues pruned to eliminate duplicates Z: 23 45.315 2.328 0.726 0.909 1.000 0.682 CA 1.706 23 residues pruned to eliminate duplicates Z: 44 33.731 2.163 0.892 0.533 0.837 0.651 CB 1.454 46 residues pruned to eliminate duplicates Z: 48 41.190 2.116 0.920 0.500 0.957 0.702 CA 1.544 48 residues pruned to eliminate duplicates Z: 23 42.040 2.241 0.790 0.916 1.000 0.727 CA 1.578 23 residues pruned to eliminate duplicates Z: 15 13.960 1.873 0.758 0.428 0.929 0.643 CB 1.315 15 residues pruned to eliminate duplicates Z: 13 21.388 2.038 0.604 0.878 1.000 0.917 CA 1.370 Z: 91 65.136 2.245 0.892 0.531 0.956 0.667 CA 1.641 91 residues pruned to eliminate duplicates Z: 10 12.133 1.853 0.448 0.800 0.889 0.778 CA 1.304 10 residues pruned to eliminate duplicates Z: 44 33.151 2.094 0.831 0.522 0.884 0.558 CB 1.461 41 residues pruned to eliminate duplicates Z: 10 16.071 2.027 0.696 0.830 0.889 0.556 CA 1.318 10 residues pruned to eliminate duplicates Z: 85 60.185 2.243 0.823 0.549 0.940 0.607 CA 1.627 91 residues pruned to eliminate duplicates Z: 12 24.795 2.156 0.702 0.889 1.000 0.636 CB 1.466 13 residues pruned to eliminate duplicates Z: 13 20.199 2.074 0.579 0.812 0.917 0.583 CA 1.481 17 residues pruned to eliminate duplicates Z: 50 53.856 2.335 0.779 0.623 0.939 0.816 CA 1.758 50 residues pruned to eliminate duplicates Z: 52 56.234 2.273 0.956 0.578 0.922 0.647 CA 1.783 52 residues pruned to eliminate duplicates Z: 74 60.445 2.248 0.888 0.536 0.945 0.630 CA 1.702 74 residues pruned to eliminate duplicates Z: 10 6.253 1.808 -0.035 0.511 0.889 0.667 CB 1.329 Z: 30 42.188 2.282 1.138 0.568 0.966 0.724 CA 1.557 30 residues pruned to eliminate duplicates Z: 9 9.998 1.897 0.829 0.443 0.875 0.500 CA 1.234 9 residues pruned to eliminate duplicates Z: 21 43.395 2.351 0.825 0.926 1.000 0.750 CB 1.586 21 residues pruned to eliminate duplicates Z: 13 25.752 2.132 0.745 0.843 1.000 0.583 CA 1.488 13 residues pruned to eliminate duplicates Z: 17 31.892 2.198 0.792 0.915 1.000 0.688 CA 1.431 17 residues pruned to eliminate duplicates Z: 19 21.096 2.181 0.954 0.498 0.833 0.611 CB 1.402 Z: 10 8.068 1.847 -0.220 0.660 1.000 0.667 CB 1.608 Z: 12 20.302 2.178 0.812 0.855 0.818 0.636 CB 1.399 12 residues pruned to eliminate duplicates Z: 121 77.302 2.254 0.915 0.543 0.950 0.658 CB 1.650 119 residues pruned to eliminate duplicates Z: 21 26.161 2.085 0.880 0.553 0.900 0.650 CA 1.574 21 residues pruned to eliminate duplicates Z: 46 44.203 2.292 0.865 0.569 0.911 0.667 CB 1.583 43 residues pruned to eliminate duplicates Z: 41 27.188 2.055 0.601 0.528 0.900 0.650 CB 1.413 41 residues pruned to eliminate duplicates Z: 9 17.591 1.984 0.661 0.861 1.000 0.375 CA 1.387 10 residues pruned to eliminate duplicates Z: 26 32.476 2.146 1.005 0.518 0.960 0.640 CA 1.544 26 residues pruned to eliminate duplicates Z: 11 13.895 2.065 0.349 0.557 1.000 0.700 CA 1.492 11 residues pruned to eliminate duplicates Z: 53 41.396 2.207 0.947 0.439 0.904 0.558 CB 1.574 53 residues pruned to eliminate duplicates Z: 12 17.764 2.008 0.860 0.805 0.818 0.545 CB 1.343 12 residues pruned to eliminate duplicates Z: 12 23.608 2.092 0.733 0.853 1.000 0.636 CB 1.451 12 residues pruned to eliminate duplicates Z: 20 11.025 1.898 0.579 0.352 0.789 0.474 CA 1.255 20 residues pruned to eliminate duplicates Z: 12 9.985 1.825 0.414 0.463 0.909 0.636 CA 1.333 12 residues pruned to eliminate duplicates Z: 11 13.783 1.698 0.740 0.729 1.000 0.600 CA 1.200 11 residues pruned to eliminate duplicates Z: 41 29.959 2.031 0.743 0.524 0.900 0.525 CB 1.452 37 residues pruned to eliminate duplicates Z: 11 11.098 1.767 0.557 0.759 0.800 0.600 CA 1.267 11 residues pruned to eliminate duplicates Z: 13 17.426 1.879 0.777 0.838 0.917 0.500 CB 1.228 13 residues pruned to eliminate duplicates Z: 22 20.379 2.120 0.688 0.406 0.905 0.524 CB 1.516 22 residues pruned to eliminate duplicates Z: 39 39.616 2.195 1.130 0.417 0.921 0.658 CB 1.627 39 residues pruned to eliminate duplicates Z: 10 16.168 1.985 0.662 0.836 0.889 0.667 CB 1.376 10 residues pruned to eliminate duplicates Z: 8 15.771 2.050 0.521 0.861 1.000 0.714 CB 1.404 8 residues pruned to eliminate duplicates Z: 10 13.821 1.857 0.576 0.803 1.000 0.667 CB 1.208 10 residues pruned to eliminate duplicates Z: 21 37.596 2.410 0.566 0.922 0.950 0.700 CA 1.649 21 residues pruned to eliminate duplicates Z: 21 22.750 2.043 0.654 0.686 1.000 0.850 CB 1.269 16 residues pruned to eliminate duplicates Z: 21 18.325 2.052 0.508 0.526 0.850 0.500 CB 1.520 13 residues pruned to eliminate duplicates Z: 32 21.870 1.901 0.654 0.557 0.871 0.742 CB 1.356 32 residues pruned to eliminate duplicates Z: 18 21.145 2.214 0.646 0.562 0.882 0.412 CA 1.501 18 residues pruned to eliminate duplicates Z: 11 7.275 1.767 0.463 0.599 0.900 0.700 CB 0.900 Z: 12 26.774 2.101 0.934 0.873 1.000 0.727 CB 1.447 12 residues pruned to eliminate duplicates Z: 89 50.104 2.091 0.795 0.510 0.932 0.682 CB 1.511 89 residues pruned to eliminate duplicates Z: 9 6.331 1.896 0.539 0.210 0.875 0.500 CA 1.234 9 residues pruned to eliminate duplicates Z: 6 8.680 2.057 0.949 0.426 0.800 0.400 CB 1.307 6 residues pruned to eliminate duplicates Z: 40 44.105 2.254 1.172 0.486 0.923 0.641 CA 1.585 40 residues pruned to eliminate duplicates Z: 151 78.864 2.227 0.885 0.527 0.913 0.613 CB 1.635 151 residues pruned to eliminate duplicates Z: 85 58.233 2.238 0.813 0.518 0.917 0.619 CA 1.678 85 residues pruned to eliminate duplicates Z: 8 9.507 1.922 0.333 0.643 0.857 0.714 CB 1.432 7 residues pruned to eliminate duplicates Z: 12 11.478 2.075 0.502 0.438 0.818 0.636 CA 1.448 12 residues pruned to eliminate duplicates Z: 24 40.597 2.209 0.835 0.900 1.000 0.826 CA 1.492 25 residues pruned to eliminate duplicates Z: 7 8.490 2.002 0.574 0.687 1.000 1.000 CB 0.927 Z: 35 20.416 2.094 0.696 0.361 0.824 0.412 CA 1.390 35 residues pruned to eliminate duplicates Z: 24 31.347 2.158 0.587 0.916 0.957 0.652 CA 1.409 24 residues pruned to eliminate duplicates Z: 53 52.787 2.246 0.877 0.542 0.942 0.596 CA 1.769 53 residues pruned to eliminate duplicates Z: 28 42.201 2.199 1.111 0.581 0.963 0.741 CB 1.681 28 residues pruned to eliminate duplicates Z: 11 23.896 2.161 0.876 0.858 1.000 0.800 CB 1.372 11 residues pruned to eliminate duplicates Z: 23 22.527 1.973 0.808 0.548 0.864 0.682 CA 1.487 22 residues pruned to eliminate duplicates Z: 13 14.132 1.962 0.320 0.850 0.917 0.583 CA 1.273 13 residues pruned to eliminate duplicates Z: 20 20.185 2.106 0.541 0.556 0.947 0.526 CA 1.426 17 residues pruned to eliminate duplicates Z: 40 37.781 2.208 1.073 0.448 0.897 0.641 CA 1.553 40 residues pruned to eliminate duplicates Z: 141 76.613 2.231 0.888 0.528 0.900 0.636 CB 1.662 141 residues pruned to eliminate duplicates Z: 14 16.432 2.015 0.968 0.453 0.846 0.615 CB 1.426 14 residues pruned to eliminate duplicates Z: 11 15.626 1.797 0.895 0.593 0.900 0.700 N 1.476 11 residues pruned to eliminate duplicates Z: 8 18.965 2.177 0.726 0.829 1.000 0.429 CA 1.436 8 residues pruned to eliminate duplicates Z: 24 34.505 2.214 1.013 0.534 0.957 0.652 CA 1.633 24 residues pruned to eliminate duplicates Z: 9 10.225 1.770 0.680 0.678 0.875 0.625 CA 1.179 9 residues pruned to eliminate duplicates Z: 23 43.859 2.248 0.939 0.924 1.000 0.818 CA 1.507 24 residues pruned to eliminate duplicates Z: 10 7.765 1.807 0.596 0.322 0.778 0.556 CA 1.403 10 residues pruned to eliminate duplicates Z: 68 58.922 2.200 0.940 0.561 0.955 0.672 CA 1.664 68 residues pruned to eliminate duplicates Z: 83 63.440 2.190 0.977 0.541 0.939 0.646 CB 1.654 83 residues pruned to eliminate duplicates Z: 22 48.358 2.325 1.050 0.918 1.000 0.762 CA 1.562 23 residues pruned to eliminate duplicates Z: 9 9.061 2.129 0.171 0.466 0.875 0.375 CA 1.521 9 residues pruned to eliminate duplicates Z: 10 7.712 1.937 0.331 0.418 0.889 0.556 CA 1.222 10 residues pruned to eliminate duplicates Z: 12 24.236 2.025 0.881 0.861 1.000 0.455 CA 1.410 12 residues pruned to eliminate duplicates Z: 13 4.954 1.694 0.093 0.557 0.667 0.333 CB 1.096 Z: 24 23.601 2.155 0.826 0.434 0.870 0.565 CB 1.540 24 residues pruned to eliminate duplicates Z: 22 17.143 1.964 0.683 0.510 0.857 0.524 CA 1.307 22 residues pruned to eliminate duplicates Z: 40 42.815 2.251 1.083 0.476 0.897 0.718 CB 1.670 40 residues pruned to eliminate duplicates Z: 8 6.539 1.738 0.121 0.695 0.857 0.714 CB 1.239 8 residues pruned to eliminate duplicates Z: 13 14.672 1.887 0.465 0.846 0.917 0.750 CA 1.243 13 residues pruned to eliminate duplicates Z: 12 17.012 2.030 0.676 0.836 0.818 0.727 CA 1.379 12 residues pruned to eliminate duplicates Z: 20 17.942 2.124 0.469 0.474 0.895 0.421 CA 1.515 20 residues pruned to eliminate duplicates Z: 17 33.246 2.209 0.696 0.885 1.000 0.688 CA 1.602 17 residues pruned to eliminate duplicates Z: 11 10.619 1.894 0.573 0.660 0.900 0.600 CB 1.080 Z: 6 3.327 1.621 0.089 0.340 0.800 0.600 C 1.254 Z: 143 75.906 2.191 0.837 0.522 0.937 0.620 CB 1.653 143 residues pruned to eliminate duplicates Z: 43 27.699 1.988 0.657 0.552 0.929 0.619 CB 1.328 43 residues pruned to eliminate duplicates Z: 6 3.244 1.564 0.515 0.494 1.000 0.600 CB 0.616 Z: 6 4.851 1.327 0.740 0.444 1.000 0.600 C 0.995 Z: 13 12.429 1.841 0.620 0.595 0.833 0.583 CB 1.318 11 residues pruned to eliminate duplicates Z: 29 38.471 2.204 1.167 0.535 0.893 0.750 CB 1.648 29 residues pruned to eliminate duplicates Z: 10 12.228 1.881 0.587 0.722 0.889 0.556 CA 1.257 10 residues pruned to eliminate duplicates Z: 10 13.525 1.844 0.460 0.833 1.000 0.333 CA 1.257 10 residues pruned to eliminate duplicates Z: 11 4.392 1.633 0.573 0.240 0.700 0.300 CB 1.043 11 residues pruned to eliminate duplicates Z: 49 42.151 2.154 0.978 0.523 0.917 0.688 CA 1.522 49 residues pruned to eliminate duplicates Z: 6 3.412 1.818 -0.317 0.624 1.000 0.600 CB 1.093 5 residues pruned to eliminate duplicates Z: 12 9.415 1.848 0.449 0.433 0.909 0.818 CB 1.250 12 residues pruned to eliminate duplicates Z: 21 38.904 2.340 0.722 0.885 1.000 0.750 CA 1.558 21 residues pruned to eliminate duplicates Z: 21 21.424 2.045 0.560 0.685 1.000 0.850 CB 1.267 21 residues pruned to eliminate duplicates Z: 7 6.701 1.769 0.086 0.483 1.000 0.667 O 1.448 Z: 24 44.728 2.275 0.725 0.927 1.000 0.783 CA 1.666 24 residues pruned to eliminate duplicates Z: 24 31.265 2.203 1.205 0.450 0.913 0.609 CA 1.547 24 residues pruned to eliminate duplicates Z: 19 20.164 1.963 0.844 0.506 0.944 0.444 CB 1.382 19 residues pruned to eliminate duplicates Z: 34 27.136 2.086 0.718 0.444 0.939 0.485 CB 1.486 34 residues pruned to eliminate duplicates Z: 20 19.720 2.011 0.506 0.556 0.947 0.421 CA 1.494 20 residues pruned to eliminate duplicates Z: 6 2.436 1.612 0.125 0.288 0.800 0.400 CB 0.953 Z: 14 24.755 1.960 0.762 0.889 1.000 0.692 CB 1.431 18 residues pruned to eliminate duplicates Z: 9 5.628 1.723 0.773 0.429 0.625 0.500 N 1.122 9 residues pruned to eliminate duplicates Z: 72 50.158 2.194 0.955 0.517 0.873 0.606 CB 1.562 72 residues pruned to eliminate duplicates Z: 43 30.688 2.074 0.755 0.529 0.905 0.548 CB 1.397 43 residues pruned to eliminate duplicates Z: 13 7.418 2.042 0.411 0.344 0.667 0.583 CB 1.320 13 residues pruned to eliminate duplicates Z: 6 5.197 1.936 0.171 0.835 0.800 0.600 CA 0.960 6 residues pruned to eliminate duplicates Z: 8 5.135 1.812 -0.108 0.575 0.857 0.571 CB 1.303 8 residues pruned to eliminate duplicates Z: 10 15.408 1.895 0.782 0.790 0.889 0.667 CA 1.327 10 residues pruned to eliminate duplicates Z: 13 22.185 1.942 0.901 0.839 0.917 0.750 CB 1.414 13 residues pruned to eliminate duplicates Z: 10 11.195 1.757 0.478 0.891 0.889 0.222 CB 1.162 10 residues pruned to eliminate duplicates Z: 23 21.103 1.985 0.795 0.437 0.864 0.455 CA 1.560 23 residues pruned to eliminate duplicates Z: 95 63.379 2.271 0.855 0.508 0.915 0.596 CA 1.683 95 residues pruned to eliminate duplicates Z: 7 2.505 1.304 0.216 0.248 0.833 0.667 N 1.035 Z: 56 36.239 2.090 0.857 0.428 0.891 0.582 CB 1.522 56 residues pruned to eliminate duplicates Z: 6 4.215 1.838 -0.319 0.623 1.000 0.800 CB 1.341 6 residues pruned to eliminate duplicates Z: 95 72.270 2.269 0.957 0.526 0.947 0.617 CB 1.729 95 residues pruned to eliminate duplicates Z: 6 8.131 1.717 0.445 0.694 1.000 0.400 CB 1.228 6 residues pruned to eliminate duplicates Z: 13 23.066 2.124 0.623 0.862 1.000 0.500 CA 1.418 13 residues pruned to eliminate duplicates Z: 25 17.006 2.039 0.601 0.372 0.833 0.500 CB 1.463 25 residues pruned to eliminate duplicates Z: 21 28.984 2.121 0.853 0.580 1.000 0.850 CB 1.527 22 residues pruned to eliminate duplicates Z: 16 19.656 2.094 0.825 0.467 0.933 0.800 CB 1.472 16 residues pruned to eliminate duplicates Z: 8 13.445 2.069 0.526 0.824 0.857 0.286 CA 1.418 8 residues pruned to eliminate duplicates Z: 6 14.666 1.855 0.937 0.735 1.000 0.800 N 1.478 Z: 21 19.380 2.122 0.488 0.529 0.850 0.500 CB 1.568 21 residues pruned to eliminate duplicates Z: 23 26.157 2.132 0.786 0.538 0.864 0.682 CA 1.633 23 residues pruned to eliminate duplicates Z: 11 10.532 1.992 0.447 0.428 1.000 0.900 CA 1.246 11 residues pruned to eliminate duplicates Z: 30 42.264 2.178 1.183 0.558 0.966 0.690 CA 1.615 30 residues pruned to eliminate duplicates Z: 10 6.360 1.763 -0.287 0.841 1.000 0.778 CB 1.257 13 residues pruned to eliminate duplicates Z: 29 37.438 2.175 1.080 0.553 0.929 0.643 CA 1.601 29 residues pruned to eliminate duplicates Z: 6 3.991 1.704 -0.075 0.437 1.000 0.000 CB 1.209 3 residues pruned to eliminate duplicates Z: 9 6.074 1.941 0.340 0.288 0.750 0.250 CB 1.398 9 residues pruned to eliminate duplicates Z: 9 5.551 1.808 0.027 0.550 0.750 0.375 CB 1.342 6 residues pruned to eliminate duplicates Z: 10 14.272 1.858 0.582 0.835 1.000 0.556 CA 1.213 10 residues pruned to eliminate duplicates Z: 22 18.379 1.999 0.523 0.678 0.905 0.762 CB 1.235 22 residues pruned to eliminate duplicates Z: 52 55.146 2.254 0.890 0.570 0.980 0.608 CA 1.727 52 residues pruned to eliminate duplicates Z: 51 56.668 2.308 0.873 0.580 0.960 0.640 CA 1.789 51 residues pruned to eliminate duplicates Z: 8 10.743 1.884 0.849 0.714 0.857 0.857 CA 1.120 Z: 11 12.146 1.747 0.581 0.821 1.000 0.400 CA 1.053 11 residues pruned to eliminate duplicates Z: 22 22.944 2.044 0.870 0.505 0.810 0.714 CB 1.610 22 residues pruned to eliminate duplicates Z: 41 38.493 2.212 0.661 0.615 0.925 0.750 CA 1.606 41 residues pruned to eliminate duplicates Z: 21 27.509 2.122 0.848 0.608 0.900 0.750 CB 1.573 21 residues pruned to eliminate duplicates Z: 11 8.464 1.852 0.271 0.564 0.900 0.700 CB 1.187 11 residues pruned to eliminate duplicates Z: 63 47.642 2.262 0.727 0.501 0.935 0.677 CA 1.653 63 residues pruned to eliminate duplicates Z: 18 19.131 2.091 0.712 0.473 0.941 0.765 CB 1.415 18 residues pruned to eliminate duplicates Z: 16 24.291 2.042 1.087 0.670 0.933 0.600 CA 1.348 16 residues pruned to eliminate duplicates Z: 103 45.785 2.008 0.737 0.505 0.902 0.647 CB 1.434 113 residues pruned to eliminate duplicates Z: 13 17.396 1.999 0.389 0.905 1.000 0.833 CA 1.286 13 residues pruned to eliminate duplicates Z: 26 30.281 2.278 1.043 0.411 0.920 0.560 CB 1.552 26 residues pruned to eliminate duplicates Z: 8 3.521 1.711 -0.243 0.551 1.000 0.429 CB 0.976 8 residues pruned to eliminate duplicates Z: 7 5.386 1.768 0.257 0.364 0.833 0.500 O 1.373 Z: 57 44.618 2.226 1.007 0.454 0.911 0.571 CA 1.535 57 residues pruned to eliminate duplicates Z: 22 18.024 1.973 0.563 0.492 0.905 0.381 CB 1.421 22 residues pruned to eliminate duplicates Z: 10 13.117 1.983 0.563 0.808 0.889 0.556 CA 1.214 10 residues pruned to eliminate duplicates Z: 31 37.522 2.308 0.661 0.642 0.967 0.667 CA 1.619 31 residues pruned to eliminate duplicates Z: 61 34.950 2.001 0.786 0.454 0.933 0.517 CB 1.417 61 residues pruned to eliminate duplicates Z: 106 69.674 2.247 0.878 0.498 0.962 0.676 CB 1.679 106 residues pruned to eliminate duplicates Z: 21 23.985 2.128 0.813 0.495 0.950 0.600 CB 1.471 21 residues pruned to eliminate duplicates Z: 21 20.543 2.067 0.733 0.395 0.900 0.500 CB 1.592 21 residues pruned to eliminate duplicates Z: 9 12.402 1.878 0.858 0.469 0.875 0.500 CB 1.481 9 residues pruned to eliminate duplicates Z: 10 8.464 1.885 0.404 0.669 0.889 0.889 CB 1.026 9 residues pruned to eliminate duplicates Z: 33 16.808 1.787 0.581 0.537 0.844 0.625 CB 1.203 33 residues pruned to eliminate duplicates Z: 7 7.165 1.830 0.345 0.592 0.833 0.833 CB 1.306 5 residues pruned to eliminate duplicates Z: 13 17.031 2.097 0.692 0.561 0.917 0.500 CA 1.425 13 residues pruned to eliminate duplicates Z: 50 43.668 2.114 0.954 0.526 0.959 0.714 CA 1.535 50 residues pruned to eliminate duplicates Z: 71 50.367 2.258 0.804 0.535 0.871 0.543 CA 1.638 71 residues pruned to eliminate duplicates 6 1.199 1.452 0.596 0.407 0.800 0.400 CB 0.319 ? Z: 17 15.771 1.894 0.874 0.389 0.938 0.438 CB 1.332 17 residues pruned to eliminate duplicates Z: 6 8.213 1.897 0.869 0.588 0.800 0.800 CB 1.190 6 residues pruned to eliminate duplicates Z: 50 39.796 2.081 0.981 0.479 0.898 0.633 CB 1.569 50 residues pruned to eliminate duplicates Z: 11 10.701 1.946 0.493 0.360 0.900 0.700 CA 1.505 11 residues pruned to eliminate duplicates Z: 124 72.892 2.194 0.887 0.550 0.919 0.699 CB 1.645 123 residues pruned to eliminate duplicates Z: 10 16.896 2.015 0.520 0.847 1.000 0.667 CA 1.365 10 residues pruned to eliminate duplicates Z: 33 28.669 2.005 0.790 0.618 0.906 0.656 CB 1.393 34 residues pruned to eliminate duplicates 6 1.764 1.525 0.154 0.167 0.800 0.400 CB 0.839 ? Z: 20 12.992 1.973 0.726 0.343 0.842 0.474 CA 1.233 20 residues pruned to eliminate duplicates Z: 31 31.912 2.061 1.128 0.513 0.867 0.567 CA 1.513 31 residues pruned to eliminate duplicates Z: 34 27.177 1.966 0.762 0.607 0.939 0.545 CB 1.314 34 residues pruned to eliminate duplicates Z: 45 43.364 2.277 0.709 0.623 0.932 0.705 CB 1.604 41 residues pruned to eliminate duplicates Z: 6 3.418 1.716 -0.150 0.437 0.800 0.400 C 1.398 Z: 80 53.273 2.188 0.829 0.497 0.911 0.595 CB 1.649 80 residues pruned to eliminate duplicates Z: 13 16.810 1.780 0.926 0.488 1.000 0.750 N 1.433 13 residues pruned to eliminate duplicates Z: 11 9.023 1.877 0.123 0.620 1.000 0.600 CB 1.209 11 residues pruned to eliminate duplicates Z: 10 5.754 1.726 -0.107 0.657 0.778 0.778 O 1.383 8 residues pruned to eliminate duplicates Z: 12 15.839 2.068 0.715 0.529 0.909 0.636 CA 1.439 12 residues pruned to eliminate duplicates Z: 54 55.842 2.237 0.892 0.576 0.981 0.642 CA 1.717 54 residues pruned to eliminate duplicates Z: 20 22.150 2.080 0.725 0.562 0.895 0.526 CA 1.490 20 residues pruned to eliminate duplicates Z: 41 32.313 2.046 0.756 0.571 0.925 0.675 CB 1.436 39 residues pruned to eliminate duplicates Z: 9 14.420 1.828 0.962 0.750 0.875 0.875 CA 1.300 9 residues pruned to eliminate duplicates Z: 8 5.968 1.858 0.197 0.370 0.857 0.286 CB 1.359 7 residues pruned to eliminate duplicates Z: 20 10.130 1.661 0.688 0.287 0.737 0.474 N 1.429 20 residues pruned to eliminate duplicates Z: 44 40.662 2.225 0.879 0.486 0.930 0.581 CA 1.617 44 residues pruned to eliminate duplicates Z: 9 3.292 1.634 -0.126 0.590 0.875 0.625 CB 0.855 Z: 6 4.992 1.521 0.157 0.605 1.000 0.600 CB 1.147 Z: 9 6.336 1.852 -0.028 0.667 1.000 0.750 CB 1.066 10 residues pruned to eliminate duplicates Z: 47 45.281 2.156 0.966 0.546 0.935 0.761 CA 1.610 48 residues pruned to eliminate duplicates Z: 48 38.491 2.110 0.856 0.474 0.915 0.489 CA 1.609 48 residues pruned to eliminate duplicates Z: 91 56.586 2.214 0.878 0.488 0.867 0.633 CB 1.676 91 residues pruned to eliminate duplicates Z: 9 9.883 2.092 0.415 0.423 0.875 0.625 CA 1.460 9 residues pruned to eliminate duplicates Z: 54 47.326 2.221 0.873 0.557 0.868 0.547 CA 1.704 54 residues pruned to eliminate duplicates Z: 12 23.607 2.038 1.150 0.690 0.909 0.727 CB 1.502 12 residues pruned to eliminate duplicates Z: 10 15.043 2.288 0.406 0.892 1.000 0.778 CA 1.120 10 residues pruned to eliminate duplicates Z: 6 4.573 1.572 1.091 0.595 0.800 0.800 CB 0.711 Z: 65 63.687 2.267 1.134 0.550 0.938 0.625 CA 1.672 65 residues pruned to eliminate duplicates Z: 20 35.452 2.181 0.979 0.599 1.000 0.579 CA 1.715 20 residues pruned to eliminate duplicates Z: 33 31.924 1.996 0.814 0.680 0.938 0.656 CB 1.409 39 residues pruned to eliminate duplicates Z: 21 37.074 2.342 0.827 0.864 0.900 0.550 CA 1.578 21 residues pruned to eliminate duplicates Z: 18 22.868 1.997 0.996 0.462 0.941 0.706 CB 1.536 18 residues pruned to eliminate duplicates Z: 15 27.727 2.155 0.778 0.904 1.000 0.786 CA 1.378 15 residues pruned to eliminate duplicates Z: 22 39.143 2.367 0.625 0.884 1.000 0.762 CA 1.604 22 residues pruned to eliminate duplicates Z: 46 51.372 2.321 0.923 0.596 0.956 0.756 CB 1.637 47 residues pruned to eliminate duplicates Z: 21 24.668 2.049 0.833 0.528 0.950 0.500 CA 1.504 21 residues pruned to eliminate duplicates Z: 31 41.720 2.312 0.709 0.671 0.967 0.700 CA 1.703 31 residues pruned to eliminate duplicates Z: 12 11.266 1.824 0.657 0.539 0.727 0.545 CB 1.487 12 residues pruned to eliminate duplicates Z: 11 5.742 1.545 0.506 0.290 0.900 0.500 CB 1.098 Z: 12 7.652 1.923 0.600 0.308 0.727 0.364 CB 1.276 12 residues pruned to eliminate duplicates Z: 20 18.500 1.942 0.523 0.558 0.947 0.421 CB 1.432 19 residues pruned to eliminate duplicates Z: 44 40.633 2.213 1.074 0.476 0.860 0.581 CA 1.607 44 residues pruned to eliminate duplicates Z: 24 25.324 2.131 0.890 0.511 0.913 0.739 CB 1.421 24 residues pruned to eliminate duplicates Z: 8 2.267 1.406 0.126 0.428 0.714 0.429 CB 0.817 Using tripeptides from previous cycle as seeds Z: 6 3.918 1.702 0.310 0.301 1.000 0.400 CA 0.981 6 residues pruned to eliminate duplicates Z: 20 14.793 2.010 0.453 0.491 0.895 0.526 CA 1.311 20 residues pruned to eliminate duplicates Z: 19 22.215 2.149 0.572 0.511 1.000 0.333 CA 1.534 19 residues pruned to eliminate duplicates Z: 19 21.762 2.158 0.467 0.533 1.000 0.500 CA 1.569 20 residues pruned to eliminate duplicates Z: 11 13.111 2.019 0.290 0.726 0.900 0.700 CA 1.443 11 residues pruned to eliminate duplicates Z: 22 17.283 2.027 0.415 0.508 0.905 0.524 CB 1.442 22 residues pruned to eliminate duplicates Z: 21 15.939 2.068 0.397 0.483 0.950 0.300 CA 1.321 21 residues pruned to eliminate duplicates Z: 21 20.574 2.115 0.510 0.497 0.950 0.350 CA 1.520 21 residues pruned to eliminate duplicates Z: 23 18.282 2.022 0.467 0.476 0.909 0.409 CB 1.481 23 residues pruned to eliminate duplicates Z: 21 19.792 2.038 0.628 0.532 0.900 0.400 CA 1.436 21 residues pruned to eliminate duplicates Z: 37 32.422 2.148 0.735 0.502 0.917 0.556 CB 1.578 37 residues pruned to eliminate duplicates Z: 21 21.315 2.094 0.547 0.515 1.000 0.500 CA 1.450 21 residues pruned to eliminate duplicates Z: 20 16.906 2.045 0.458 0.440 0.895 0.474 CA 1.546 20 residues pruned to eliminate duplicates Z: 25 20.184 1.887 0.684 0.485 0.958 0.417 CA 1.374 25 residues pruned to eliminate duplicates Z: 19 23.694 2.230 0.660 0.532 0.944 0.556 CA 1.547 19 residues pruned to eliminate duplicates Z: 18 24.364 2.244 0.715 0.552 0.941 0.412 CA 1.550 18 residues pruned to eliminate duplicates Z: 20 22.783 2.130 0.706 0.515 1.000 0.526 CA 1.417 20 residues pruned to eliminate duplicates Z: 18 25.508 2.248 0.874 0.502 0.941 0.706 CA 1.557 18 residues pruned to eliminate duplicates Z: 19 23.281 2.236 0.661 0.560 0.889 0.556 CA 1.568 19 residues pruned to eliminate duplicates Z: 19 25.522 2.231 0.736 0.565 0.944 0.611 CA 1.545 19 residues pruned to eliminate duplicates Z: 20 16.359 2.126 0.605 0.493 0.789 0.579 CA 1.403 20 residues pruned to eliminate duplicates Z: 19 24.745 2.185 0.824 0.510 1.000 0.556 CA 1.449 19 residues pruned to eliminate duplicates Z: 20 21.563 2.144 0.767 0.494 0.842 0.579 CA 1.559 20 residues pruned to eliminate duplicates Z: 19 22.313 2.169 0.813 0.503 0.889 0.444 CA 1.499 19 residues pruned to eliminate duplicates Z: 84 57.865 2.278 0.724 0.515 0.952 0.590 CA 1.674 84 residues pruned to eliminate duplicates Z: 84 62.116 2.289 0.861 0.503 0.952 0.602 CA 1.677 84 residues pruned to eliminate duplicates Z: 106 67.596 2.284 0.888 0.500 0.924 0.590 CA 1.656 106 residues pruned to eliminate duplicates Z: 107 70.140 2.278 0.892 0.500 0.943 0.670 CA 1.676 107 residues pruned to eliminate duplicates Z: 86 57.914 2.247 0.796 0.504 0.941 0.647 CA 1.647 86 residues pruned to eliminate duplicates Z: 24 17.178 1.986 0.741 0.372 0.870 0.435 CA 1.367 24 residues pruned to eliminate duplicates Z: 89 57.924 2.276 0.814 0.512 0.886 0.625 CA 1.667 89 residues pruned to eliminate duplicates Z: 89 60.012 2.245 0.829 0.532 0.943 0.614 CA 1.600 89 residues pruned to eliminate duplicates Z: 139 78.164 2.253 0.889 0.523 0.913 0.623 CB 1.674 139 residues pruned to eliminate duplicates Z: 68 59.801 2.285 0.877 0.566 0.940 0.672 CA 1.701 68 residues pruned to eliminate duplicates Z: 108 71.866 2.289 0.959 0.479 0.916 0.617 CA 1.728 108 residues pruned to eliminate duplicates Z: 64 58.981 2.319 0.752 0.576 0.968 0.746 CA 1.756 64 residues pruned to eliminate duplicates Z: 70 55.213 2.302 0.683 0.548 0.957 0.623 CA 1.710 70 residues pruned to eliminate duplicates Z: 97 73.206 2.301 0.888 0.548 0.948 0.604 CA 1.732 97 residues pruned to eliminate duplicates Z: 106 74.607 2.291 0.965 0.523 0.962 0.600 CA 1.643 106 residues pruned to eliminate duplicates Z: 22 23.928 2.189 0.854 0.390 0.857 0.476 CB 1.686 22 residues pruned to eliminate duplicates Z: 38 28.663 2.212 0.759 0.447 0.838 0.568 CA 1.526 38 residues pruned to eliminate duplicates Z: 70 58.372 2.301 0.846 0.563 0.928 0.667 CA 1.679 70 residues pruned to eliminate duplicates Z: 99 68.920 2.294 0.923 0.540 0.888 0.602 CA 1.709 99 residues pruned to eliminate duplicates Z: 87 64.636 2.290 0.896 0.543 0.919 0.570 CA 1.676 87 residues pruned to eliminate duplicates Z: 87 65.196 2.281 0.868 0.543 0.930 0.605 CA 1.701 87 residues pruned to eliminate duplicates Z: 75 58.488 2.238 0.889 0.531 0.932 0.581 CA 1.672 75 residues pruned to eliminate duplicates Z: 59 47.930 2.286 0.802 0.526 0.897 0.638 CA 1.662 59 residues pruned to eliminate duplicates Z: 85 61.667 2.262 0.863 0.524 0.940 0.595 CA 1.659 85 residues pruned to eliminate duplicates Z: 85 54.221 2.232 0.793 0.508 0.929 0.631 CA 1.579 85 residues pruned to eliminate duplicates Z: 50 52.037 2.308 0.769 0.615 0.939 0.714 CA 1.739 50 residues pruned to eliminate duplicates Z: 93 64.094 2.279 0.933 0.514 0.902 0.630 CA 1.659 93 residues pruned to eliminate duplicates Z: 70 51.057 2.224 0.828 0.531 0.913 0.609 CA 1.606 136 residues pruned to eliminate duplicates Z: 138 76.409 2.244 0.828 0.542 0.920 0.606 CB 1.661 138 residues pruned to eliminate duplicates Z: 54 53.779 2.233 0.917 0.564 0.981 0.679 CA 1.653 54 residues pruned to eliminate duplicates Z: 51 51.843 2.294 0.823 0.597 0.940 0.680 CA 1.700 51 residues pruned to eliminate duplicates Z: 68 54.272 2.250 0.833 0.549 0.925 0.657 CB 1.657 68 residues pruned to eliminate duplicates Z: 43 44.266 2.259 0.801 0.601 0.952 0.619 CA 1.602 43 residues pruned to eliminate duplicates Z: 53 55.323 2.255 0.875 0.580 0.981 0.712 CA 1.714 53 residues pruned to eliminate duplicates Z: 54 50.922 2.251 0.795 0.573 0.943 0.604 CA 1.710 54 residues pruned to eliminate duplicates Z: 55 49.117 2.241 0.833 0.552 0.926 0.593 CA 1.670 55 residues pruned to eliminate duplicates Z: 53 61.960 2.286 0.985 0.593 0.981 0.673 CA 1.767 53 residues pruned to eliminate duplicates Z: 70 57.813 2.245 0.838 0.541 0.971 0.623 CB 1.668 70 residues pruned to eliminate duplicates Z: 70 57.060 2.269 0.849 0.537 0.913 0.594 CB 1.729 70 residues pruned to eliminate duplicates Z: 65 62.474 2.316 0.895 0.580 0.953 0.641 CA 1.728 65 residues pruned to eliminate duplicates Z: 94 62.879 2.289 0.831 0.497 0.935 0.538 CA 1.667 94 residues pruned to eliminate duplicates Z: 43 43.457 2.282 0.806 0.591 0.881 0.690 CA 1.692 43 residues pruned to eliminate duplicates Z: 44 48.301 2.273 0.933 0.581 0.907 0.605 CA 1.710 44 residues pruned to eliminate duplicates Z: 79 58.344 2.233 0.825 0.530 0.910 0.654 CA 1.730 79 residues pruned to eliminate duplicates Z: 56 52.856 2.278 0.823 0.564 0.927 0.564 CB 1.740 56 residues pruned to eliminate duplicates Z: 56 48.374 2.231 0.883 0.535 0.909 0.600 CA 1.651 56 residues pruned to eliminate duplicates Z: 75 61.479 2.282 0.974 0.536 0.905 0.662 CA 1.692 75 residues pruned to eliminate duplicates Z: 32 40.036 2.187 0.818 0.628 0.968 0.581 CA 1.657 32 residues pruned to eliminate duplicates Z: 53 51.670 2.277 0.814 0.572 0.962 0.750 CA 1.683 53 residues pruned to eliminate duplicates Z: 89 60.205 2.222 0.902 0.498 0.920 0.625 CA 1.653 89 residues pruned to eliminate duplicates Z: 78 69.607 2.309 0.960 0.589 0.948 0.649 CA 1.697 78 residues pruned to eliminate duplicates Z: 71 60.627 2.278 0.930 0.544 0.943 0.657 CA 1.673 71 residues pruned to eliminate duplicates Z: 52 58.072 2.305 0.931 0.593 0.961 0.647 CA 1.739 52 residues pruned to eliminate duplicates Z: 51 55.136 2.301 0.922 0.589 0.920 0.560 CA 1.759 51 residues pruned to eliminate duplicates Z: 138 73.844 2.248 0.870 0.495 0.912 0.613 CA 1.653 138 residues pruned to eliminate duplicates Z: 21 26.047 2.149 0.866 0.530 0.850 0.700 CA 1.659 21 residues pruned to eliminate duplicates Z: 54 55.765 2.273 0.900 0.583 0.943 0.642 CA 1.737 54 residues pruned to eliminate duplicates Z: 44 50.794 2.263 0.988 0.589 0.953 0.605 CA 1.658 44 residues pruned to eliminate duplicates Z: 71 57.947 2.238 0.908 0.533 0.971 0.557 CA 1.616 71 residues pruned to eliminate duplicates Z: 77 54.690 2.169 0.898 0.541 0.921 0.684 CB 1.589 80 residues pruned to eliminate duplicates Z: 6 3.349 1.859 0.612 0.258 0.800 0.400 CA 0.824 6 residues pruned to eliminate duplicates Z: 83 56.779 2.229 0.746 0.530 0.939 0.646 CB 1.665 83 residues pruned to eliminate duplicates Z: 44 45.481 2.222 1.059 0.487 0.930 0.605 CA 1.651 44 residues pruned to eliminate duplicates Z: 99 66.768 2.280 0.787 0.525 0.939 0.602 CA 1.720 99 residues pruned to eliminate duplicates Z: 70 53.041 2.272 0.812 0.519 0.899 0.536 CA 1.694 70 residues pruned to eliminate duplicates Z: 51 55.985 2.283 0.895 0.573 1.000 0.660 CA 1.705 51 residues pruned to eliminate duplicates Z: 84 62.393 2.276 0.891 0.519 0.940 0.590 CA 1.663 84 residues pruned to eliminate duplicates Z: 46 40.205 2.152 1.038 0.473 0.889 0.578 CA 1.580 46 residues pruned to eliminate duplicates Z: 51 52.443 2.293 0.848 0.591 0.920 0.660 CA 1.743 51 residues pruned to eliminate duplicates Z: 23 28.352 2.122 0.971 0.499 0.909 0.636 CA 1.592 23 residues pruned to eliminate duplicates Z: 60 53.557 2.241 0.973 0.520 0.932 0.525 CB 1.659 60 residues pruned to eliminate duplicates Z: 75 62.972 2.286 0.954 0.523 0.946 0.581 CA 1.694 75 residues pruned to eliminate duplicates Z: 53 50.352 2.267 0.802 0.589 0.923 0.654 CB 1.701 53 residues pruned to eliminate duplicates Z: 36 36.788 2.271 1.019 0.438 0.857 0.657 CA 1.687 36 residues pruned to eliminate duplicates Z: 41 39.824 2.169 0.918 0.513 0.925 0.700 CB 1.615 41 residues pruned to eliminate duplicates Z: 23 31.945 2.299 1.134 0.471 0.909 0.727 CA 1.574 23 residues pruned to eliminate duplicates Z: 26 27.356 2.151 1.157 0.472 0.880 0.640 CA 1.380 26 residues pruned to eliminate duplicates Z: 22 32.422 2.319 0.995 0.492 0.952 0.667 CA 1.619 22 residues pruned to eliminate duplicates Z: 88 65.498 2.272 0.932 0.498 0.943 0.621 CA 1.701 88 residues pruned to eliminate duplicates Z: 23 36.567 2.279 1.218 0.502 0.955 0.636 CA 1.612 23 residues pruned to eliminate duplicates Z: 87 67.009 2.301 0.898 0.518 0.953 0.663 CA 1.704 87 residues pruned to eliminate duplicates Z: 68 52.750 2.235 0.924 0.540 0.910 0.642 CB 1.583 68 residues pruned to eliminate duplicates Z: 40 38.223 2.274 1.056 0.402 0.897 0.564 CA 1.618 40 residues pruned to eliminate duplicates Z: 52 44.153 2.162 0.975 0.482 0.902 0.706 CA 1.635 52 residues pruned to eliminate duplicates Z: 124 75.007 2.214 0.885 0.538 0.943 0.659 CB 1.655 124 residues pruned to eliminate duplicates Z: 26 34.883 2.180 1.178 0.488 0.920 0.560 CA 1.617 26 residues pruned to eliminate duplicates Z: 26 27.336 2.186 0.973 0.458 0.840 0.480 CA 1.574 26 residues pruned to eliminate duplicates Z: 44 43.934 2.233 0.969 0.481 0.930 0.558 CB 1.669 44 residues pruned to eliminate duplicates Z: 24 35.023 2.263 1.265 0.477 0.913 0.696 CB 1.598 24 residues pruned to eliminate duplicates Z: 48 51.344 2.301 1.091 0.495 0.915 0.617 CB 1.710 48 residues pruned to eliminate duplicates Z: 76 48.108 2.156 0.962 0.512 0.867 0.680 CB 1.497 76 residues pruned to eliminate duplicates Z: 40 39.538 2.289 1.116 0.423 0.846 0.538 CA 1.673 40 residues pruned to eliminate duplicates Z: 15 30.039 2.259 1.107 0.644 0.929 0.571 CA 1.588 15 residues pruned to eliminate duplicates Z: 76 45.303 2.152 0.907 0.467 0.893 0.560 CB 1.476 76 residues pruned to eliminate duplicates Z: 69 49.566 2.200 0.816 0.536 0.897 0.662 CB 1.618 69 residues pruned to eliminate duplicates Z: 30 41.030 2.283 1.157 0.518 0.897 0.552 CA 1.694 30 residues pruned to eliminate duplicates Z: 58 52.716 2.262 1.065 0.485 0.912 0.667 CA 1.664 58 residues pruned to eliminate duplicates Z: 52 47.113 2.234 0.954 0.489 0.922 0.647 CA 1.657 52 residues pruned to eliminate duplicates Z: 53 35.673 2.166 0.794 0.441 0.885 0.481 CB 1.530 53 residues pruned to eliminate duplicates Z: 121 71.344 2.212 0.873 0.551 0.908 0.667 CB 1.647 121 residues pruned to eliminate duplicates Z: 43 29.522 2.106 0.705 0.505 0.857 0.619 CB 1.472 43 residues pruned to eliminate duplicates Z: 38 41.205 2.332 1.117 0.444 0.865 0.622 CB 1.681 38 residues pruned to eliminate duplicates Z: 71 51.061 2.194 0.903 0.533 0.900 0.657 CB 1.571 70 residues pruned to eliminate duplicates Z: 6 11.001 1.670 1.303 0.466 1.000 0.600 N 1.324 6 residues pruned to eliminate duplicates Z: 14 9.650 2.051 0.572 0.179 0.846 0.462 CA 1.445 14 residues pruned to eliminate duplicates Z: 55 39.830 2.151 0.968 0.385 0.907 0.519 CB 1.594 55 residues pruned to eliminate duplicates Z: 25 24.921 2.105 0.848 0.392 0.958 0.542 CB 1.530 25 residues pruned to eliminate duplicates Z: 44 32.639 2.163 0.800 0.519 0.860 0.628 CB 1.458 44 residues pruned to eliminate duplicates Z: 22 27.022 2.194 0.794 0.454 0.952 0.524 CB 1.649 22 residues pruned to eliminate duplicates Z: 70 44.610 2.202 0.791 0.508 0.855 0.565 CB 1.580 70 residues pruned to eliminate duplicates Z: 36 24.838 2.121 0.700 0.458 0.857 0.571 CB 1.418 36 residues pruned to eliminate duplicates Z: 72 54.236 2.203 0.971 0.525 0.915 0.606 CB 1.580 71 residues pruned to eliminate duplicates Z: 6 5.244 1.439 0.900 0.490 1.000 0.800 CA 0.866 6 residues pruned to eliminate duplicates Z: 70 51.008 2.214 0.969 0.522 0.884 0.623 CB 1.558 70 residues pruned to eliminate duplicates Z: 35 26.437 2.021 0.712 0.590 0.824 0.588 CB 1.460 35 residues pruned to eliminate duplicates Z: 41 38.965 2.201 1.060 0.416 0.900 0.525 CB 1.649 41 residues pruned to eliminate duplicates Z: 93 61.308 2.188 0.999 0.520 0.902 0.630 CB 1.588 93 residues pruned to eliminate duplicates Z: 50 48.446 2.241 1.067 0.471 0.939 0.551 CB 1.639 50 residues pruned to eliminate duplicates Z: 45 33.071 2.105 0.812 0.511 0.886 0.568 CB 1.458 45 residues pruned to eliminate duplicates Z: 124 76.207 2.218 0.875 0.539 0.943 0.642 CA 1.687 124 residues pruned to eliminate duplicates Z: 22 21.097 2.026 0.618 0.642 0.857 0.714 CB 1.434 22 residues pruned to eliminate duplicates Z: 22 16.155 2.018 0.508 0.624 0.762 0.714 CB 1.352 22 residues pruned to eliminate duplicates Z: 35 31.281 2.100 0.859 0.600 0.824 0.559 CB 1.516 35 residues pruned to eliminate duplicates Z: 37 32.189 2.050 0.872 0.591 0.861 0.583 CB 1.488 37 residues pruned to eliminate duplicates Z: 15 21.069 2.054 0.639 0.769 0.929 0.786 CA 1.419 18 residues pruned to eliminate duplicates Z: 13 22.916 2.198 0.665 0.822 0.917 0.667 CB 1.491 13 residues pruned to eliminate duplicates Z: 22 22.412 1.973 0.673 0.655 0.952 0.667 CB 1.347 22 residues pruned to eliminate duplicates Z: 19 24.906 2.116 0.759 0.737 0.944 0.778 CB 1.350 19 residues pruned to eliminate duplicates Z: 31 25.843 2.026 0.714 0.608 0.867 0.667 CB 1.415 31 residues pruned to eliminate duplicates Z: 33 26.618 2.049 0.657 0.601 0.875 0.625 CB 1.437 33 residues pruned to eliminate duplicates Z: 22 23.989 2.006 0.932 0.629 0.952 0.476 CB 1.257 19 residues pruned to eliminate duplicates Z: 12 25.380 2.079 0.865 0.871 1.000 0.636 CA 1.439 16 residues pruned to eliminate duplicates Z: 11 24.329 2.199 0.994 0.885 0.900 0.700 CB 1.408 11 residues pruned to eliminate duplicates Z: 12 30.770 2.113 1.159 0.919 1.000 0.818 CA 1.433 11 residues pruned to eliminate duplicates Z: 12 22.659 2.203 0.987 0.898 0.818 0.636 CB 1.365 12 residues pruned to eliminate duplicates Z: 10 11.539 1.924 0.757 0.832 0.778 0.222 CB 1.099 10 residues pruned to eliminate duplicates Z: 48 44.191 2.268 0.901 0.544 0.915 0.660 CB 1.565 Z: 6 5.072 1.839 0.776 0.284 0.800 0.400 CA 1.107 6 residues pruned to eliminate duplicates Z: 20 20.042 2.125 0.726 0.429 0.895 0.526 CB 1.508 20 residues pruned to eliminate duplicates Z: 6 3.964 1.385 0.522 0.451 1.000 1.000 O 0.885 6 residues pruned to eliminate duplicates Z: 40 28.147 2.064 0.714 0.479 0.897 0.513 CB 1.450 20 residues pruned to eliminate duplicates Z: 8 10.836 1.830 0.814 0.646 1.000 0.571 CB 1.076 8 residues pruned to eliminate duplicates Z: 45 49.161 2.308 0.995 0.592 0.886 0.591 CB 1.663 47 residues pruned to eliminate duplicates Z: 6 2.732 1.788 0.545 0.549 0.800 0.200 CB 0.527 6 residues pruned to eliminate duplicates Z: 52 44.361 2.245 0.915 0.529 0.902 0.647 CB 1.556 51 residues pruned to eliminate duplicates Z: 9 5.618 1.861 0.695 0.370 0.625 0.500 CA 1.159 9 residues pruned to eliminate duplicates Z: 48 48.406 2.275 1.021 0.564 0.915 0.511 CB 1.578 47 residues pruned to eliminate duplicates Z: 6 2.475 1.974 0.468 0.231 0.600 0.400 CB 0.871 6 residues pruned to eliminate duplicates Z: 29 37.533 2.326 0.776 0.654 0.893 0.607 CA 1.665 29 residues pruned to eliminate duplicates Z: 28 43.849 2.346 0.840 0.689 0.926 0.741 CB 1.776 28 residues pruned to eliminate duplicates Z: 33 41.209 2.249 0.890 0.613 0.938 0.562 CA 1.643 33 residues pruned to eliminate duplicates Z: 23 39.817 2.238 0.742 0.925 1.000 0.727 CA 1.528 23 residues pruned to eliminate duplicates Z: 33 44.585 2.238 0.967 0.633 0.969 0.656 CA 1.630 33 residues pruned to eliminate duplicates Z: 30 44.352 2.297 0.923 0.657 1.000 0.621 CA 1.612 30 residues pruned to eliminate duplicates Z: 30 42.164 2.263 0.774 0.640 1.000 0.621 CB 1.711 30 residues pruned to eliminate duplicates Z: 33 37.525 2.240 0.800 0.606 0.938 0.625 CA 1.587 33 residues pruned to eliminate duplicates Z: 27 48.062 2.396 0.937 0.701 1.000 0.731 CA 1.692 27 residues pruned to eliminate duplicates Z: 30 41.618 2.289 0.801 0.674 1.000 0.793 CA 1.597 30 residues pruned to eliminate duplicates Z: 68 47.790 2.213 0.774 0.524 0.955 0.552 CB 1.520 68 residues pruned to eliminate duplicates Z: 29 51.560 2.339 1.057 0.695 1.000 0.786 CA 1.694 29 residues pruned to eliminate duplicates Z: 23 32.565 2.238 0.688 0.911 0.955 0.864 CA 1.365 23 residues pruned to eliminate duplicates Z: 29 45.653 2.320 0.890 0.671 0.964 0.607 CA 1.742 29 residues pruned to eliminate duplicates Z: 60 43.553 2.204 0.787 0.513 0.915 0.627 CA 1.553 60 residues pruned to eliminate duplicates Z: 66 40.821 2.181 0.788 0.481 0.892 0.600 CA 1.483 66 residues pruned to eliminate duplicates Z: 30 46.631 2.293 1.026 0.679 0.966 0.759 CA 1.637 30 residues pruned to eliminate duplicates Z: 52 44.449 2.170 0.897 0.531 0.922 0.608 CB 1.591 52 residues pruned to eliminate duplicates Z: 22 40.977 2.298 0.884 0.929 1.000 0.810 CA 1.445 22 residues pruned to eliminate duplicates Z: 49 49.152 2.240 0.981 0.570 0.958 0.667 CB 1.558 49 residues pruned to eliminate duplicates Z: 59 42.659 2.200 0.809 0.506 0.897 0.517 CA 1.560 59 residues pruned to eliminate duplicates Z: 10 9.410 1.804 0.715 0.237 0.889 0.444 CA 1.548 10 residues pruned to eliminate duplicates Z: 31 46.517 2.263 0.925 0.680 0.967 0.500 CA 1.709 31 residues pruned to eliminate duplicates Z: 29 49.038 2.329 0.942 0.695 1.000 0.750 CA 1.714 29 residues pruned to eliminate duplicates Z: 31 46.591 2.245 1.117 0.639 0.967 0.300 CA 1.625 31 residues pruned to eliminate duplicates Z: 30 45.830 2.289 0.936 0.683 1.000 0.655 CA 1.623 30 residues pruned to eliminate duplicates Z: 62 45.507 2.140 0.898 0.510 0.918 0.689 CB 1.547 62 residues pruned to eliminate duplicates Z: 68 47.889 2.116 0.876 0.486 0.955 0.657 CB 1.564 68 residues pruned to eliminate duplicates Z: 22 23.958 2.012 0.938 0.482 0.905 0.762 CB 1.509 22 residues pruned to eliminate duplicates Z: 69 40.151 2.074 0.797 0.438 0.912 0.588 CA 1.526 69 residues pruned to eliminate duplicates Z: 49 36.495 2.128 0.894 0.463 0.854 0.500 CB 1.589 49 residues pruned to eliminate duplicates Z: 25 23.444 2.058 0.646 0.501 0.958 0.708 CB 1.473 25 residues pruned to eliminate duplicates Z: 20 27.318 2.131 0.856 0.603 0.947 0.842 CA 1.516 20 residues pruned to eliminate duplicates Z: 30 34.162 2.056 1.076 0.584 0.931 0.724 CB 1.473 30 residues pruned to eliminate duplicates Z: 22 26.020 2.028 0.924 0.541 0.952 0.667 CB 1.469 22 residues pruned to eliminate duplicates Z: 42 38.240 2.165 0.934 0.526 0.902 0.732 CA 1.540 42 residues pruned to eliminate duplicates Z: 22 26.438 2.093 1.024 0.556 0.952 0.714 CB 1.354 22 residues pruned to eliminate duplicates Z: 21 23.455 2.126 0.868 0.511 0.950 0.750 CA 1.375 21 residues pruned to eliminate duplicates Z: 19 26.790 2.133 0.924 0.595 0.944 0.833 CA 1.487 19 residues pruned to eliminate duplicates Z: 22 23.506 2.052 0.882 0.478 0.952 0.762 CA 1.425 22 residues pruned to eliminate duplicates Z: 21 26.377 2.121 0.892 0.547 0.950 0.700 CB 1.478 21 residues pruned to eliminate duplicates Z: 50 41.843 2.134 0.909 0.513 0.918 0.633 CA 1.577 50 residues pruned to eliminate duplicates Z: 67 44.809 2.124 0.851 0.482 0.939 0.606 CB 1.521 67 residues pruned to eliminate duplicates Z: 20 28.645 2.102 0.934 0.591 1.000 0.789 CB 1.482 20 residues pruned to eliminate duplicates Z: 66 49.216 2.133 0.873 0.530 0.938 0.677 CB 1.580 66 residues pruned to eliminate duplicates Z: 27 34.599 2.213 0.910 0.533 1.000 0.692 CA 1.554 27 residues pruned to eliminate duplicates Z: 68 44.756 2.064 0.912 0.463 0.925 0.627 CB 1.556 68 residues pruned to eliminate duplicates Z: 49 43.006 2.143 0.996 0.521 0.917 0.604 CA 1.551 49 residues pruned to eliminate duplicates Z: 36 33.513 2.146 0.928 0.434 0.943 0.600 CA 1.554 36 residues pruned to eliminate duplicates Z: 28 38.081 2.248 1.089 0.476 0.963 0.630 CA 1.660 28 residues pruned to eliminate duplicates Z: 30 33.678 2.150 1.104 0.470 0.862 0.655 CA 1.653 30 residues pruned to eliminate duplicates Z: 30 33.457 2.112 1.096 0.516 0.931 0.690 CB 1.484 30 residues pruned to eliminate duplicates Z: 29 41.581 2.199 1.171 0.544 0.964 0.679 CA 1.635 29 residues pruned to eliminate duplicates Z: 25 37.519 2.208 1.125 0.510 0.958 0.625 CB 1.686 25 residues pruned to eliminate duplicates Z: 31 40.462 2.164 1.221 0.541 0.933 0.633 CA 1.581 31 residues pruned to eliminate duplicates Z: 40 32.640 2.088 0.926 0.427 0.923 0.564 CB 1.519 40 residues pruned to eliminate duplicates Z: 50 34.529 2.042 0.842 0.438 0.918 0.531 CB 1.523 50 residues pruned to eliminate duplicates Z: 29 33.994 2.210 0.996 0.516 0.893 0.643 CB 1.606 29 residues pruned to eliminate duplicates Z: 29 40.631 2.229 1.093 0.545 0.964 0.714 CA 1.633 29 residues pruned to eliminate duplicates Z: 30 35.973 2.209 1.067 0.508 0.897 0.690 CA 1.618 30 residues pruned to eliminate duplicates Z: 49 49.324 2.153 1.090 0.545 0.979 0.708 CA 1.546 49 residues pruned to eliminate duplicates Z: 29 43.371 2.224 1.161 0.520 1.000 0.679 CA 1.671 29 residues pruned to eliminate duplicates Z: 29 41.566 2.211 1.199 0.557 0.929 0.643 CB 1.646 29 residues pruned to eliminate duplicates Z: 27 31.886 2.114 0.995 0.500 0.962 0.731 CA 1.541 27 residues pruned to eliminate duplicates Z: 28 43.049 2.229 1.213 0.552 0.963 0.778 CA 1.658 28 residues pruned to eliminate duplicates Z: 30 39.573 2.182 1.081 0.522 0.966 0.621 CA 1.640 30 residues pruned to eliminate duplicates Z: 49 48.911 2.188 1.115 0.535 0.938 0.625 CB 1.571 49 residues pruned to eliminate duplicates Z: 30 39.819 2.209 1.146 0.505 0.931 0.655 CA 1.666 30 residues pruned to eliminate duplicates Z: 62 46.749 2.088 0.968 0.501 0.951 0.672 CB 1.530 62 residues pruned to eliminate duplicates Z: 27 25.100 2.079 0.882 0.386 0.923 0.500 CA 1.538 27 residues pruned to eliminate duplicates Z: 19 28.397 2.182 0.992 0.523 0.889 0.611 CB 1.694 19 residues pruned to eliminate duplicates Z: 70 50.707 2.098 0.937 0.545 0.942 0.754 CB 1.526 70 residues pruned to eliminate duplicates Z: 29 41.082 2.193 1.065 0.557 0.964 0.714 CA 1.682 29 residues pruned to eliminate duplicates Z: 10 8.973 1.843 0.896 0.283 0.889 0.444 CA 1.229 10 residues pruned to eliminate duplicates Z: 15 15.383 1.917 0.444 0.500 1.000 0.500 CB 1.486 15 residues pruned to eliminate duplicates Z: 14 9.934 1.807 0.552 0.450 0.846 0.615 CA 1.223 14 residues pruned to eliminate duplicates Z: 10 7.701 1.926 0.616 0.257 0.889 0.556 CA 1.226 10 residues pruned to eliminate duplicates Z: 19 15.022 1.883 0.755 0.408 0.889 0.667 CB 1.327 19 residues pruned to eliminate duplicates Z: 8 10.795 2.003 0.632 0.386 1.000 0.714 CA 1.410 8 residues pruned to eliminate duplicates Z: 18 24.429 2.067 0.830 0.499 1.000 0.647 CB 1.567 18 residues pruned to eliminate duplicates Z: 17 21.900 2.116 0.762 0.481 0.938 0.625 CA 1.596 17 residues pruned to eliminate duplicates Z: 18 14.899 2.027 0.511 0.450 0.882 0.706 CB 1.408 18 residues pruned to eliminate duplicates Z: 35 25.045 2.073 0.555 0.462 0.941 0.529 CB 1.472 36 residues pruned to eliminate duplicates 6 1.814 1.495 0.219 0.245 0.800 0.600 CA 0.747 ? Z: 7 4.966 1.373 0.789 0.468 0.833 0.500 CA 1.024 7 residues pruned to eliminate duplicates Z: 17 18.583 2.114 0.636 0.481 0.875 0.625 CB 1.565 17 residues pruned to eliminate duplicates Z: 36 29.086 2.096 0.755 0.500 0.886 0.486 CB 1.509 36 residues pruned to eliminate duplicates Z: 15 15.478 2.006 0.410 0.762 0.929 0.857 CA 1.249 15 residues pruned to eliminate duplicates Z: 21 20.115 2.008 0.748 0.634 0.850 0.600 CB 1.330 21 residues pruned to eliminate duplicates Z: 22 19.268 2.011 0.516 0.657 0.905 0.762 CB 1.317 22 residues pruned to eliminate duplicates Z: 23 23.644 1.976 0.801 0.670 0.955 0.773 CB 1.268 23 residues pruned to eliminate duplicates Z: 22 22.158 1.981 0.732 0.676 0.952 0.667 CB 1.258 22 residues pruned to eliminate duplicates Z: 33 27.729 1.969 0.870 0.586 0.938 0.688 CB 1.307 33 residues pruned to eliminate duplicates Z: 22 26.218 2.034 0.851 0.741 0.952 0.714 CB 1.285 22 residues pruned to eliminate duplicates Z: 23 25.082 2.009 0.755 0.615 1.000 0.591 CB 1.360 23 residues pruned to eliminate duplicates Z: 23 18.611 1.930 0.787 0.649 0.818 0.591 CB 1.224 23 residues pruned to eliminate duplicates Z: 25 21.200 1.878 0.701 0.630 0.958 0.708 CB 1.250 25 residues pruned to eliminate duplicates Z: 23 20.041 1.997 0.637 0.652 0.909 0.682 CB 1.248 23 residues pruned to eliminate duplicates Z: 22 21.097 2.049 0.737 0.629 0.905 0.714 CB 1.266 22 residues pruned to eliminate duplicates Z: 24 19.961 1.972 0.557 0.602 0.913 0.739 CB 1.347 24 residues pruned to eliminate duplicates Z: 21 25.695 2.071 0.701 0.703 1.000 0.700 CB 1.355 21 residues pruned to eliminate duplicates Z: 33 25.192 1.914 0.746 0.599 0.875 0.656 CB 1.386 33 residues pruned to eliminate duplicates Z: 17 13.064 1.732 0.745 0.475 0.938 0.688 CA 1.183 17 residues pruned to eliminate duplicates 297 residues left after pruning, divided into chains as follows: A: 4 B: 162 C: 131 CC for partial structure against native data = 42.05 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.558, Connect. = 0.701 for dens.mod. cycle 1 = 0.300, Contrast = 0.653, Connect. = 0.737 for dens.mod. cycle 2 = 0.300, Contrast = 0.781, Connect. = 0.768 for dens.mod. cycle 3 = 0.300, Contrast = 0.804, Connect. = 0.772 for dens.mod. cycle 4 = 0.300, Contrast = 0.822, Connect. = 0.775 for dens.mod. cycle 5 = 0.300, Contrast = 0.829, Connect. = 0.776 for dens.mod. cycle 6 = 0.300, Contrast = 0.835, Connect. = 0.778 for dens.mod. cycle 7 = 0.300, Contrast = 0.837, Connect. = 0.779 for dens.mod. cycle 8 = 0.300, Contrast = 0.839, Connect. = 0.780 for dens.mod. cycle 9 = 0.300, Contrast = 0.838, Connect. = 0.780 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1649 peaks > 0.5 sigma used to seed fragment search Space for about 510 unique residues taking solvent into account 373 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 23 42.683 2.307 0.726 0.916 1.000 0.773 CA 1.613 B: 22 28.066 2.417 0.180 0.879 0.952 0.762 CA 1.635 22 residues pruned to eliminate duplicates C: 19 28.129 2.246 0.283 0.910 1.000 0.889 CA 1.632 17 residues pruned to eliminate duplicates D: 17 28.328 2.347 0.428 0.892 1.000 0.750 CA 1.518 17 residues pruned to eliminate duplicates E: 22 48.041 2.340 0.760 0.919 1.000 0.714 CA 1.795 23 residues pruned to eliminate duplicates F: 22 38.766 2.400 0.502 0.902 0.952 0.762 CA 1.757 22 residues pruned to eliminate duplicates G: 22 46.008 2.333 0.827 0.928 0.952 0.524 CA 1.731 23 residues pruned to eliminate duplicates H: 23 34.639 2.243 0.550 0.911 1.000 0.818 CA 1.505 I: 24 46.619 2.304 0.888 0.900 0.957 0.739 CA 1.669 23 residues pruned to eliminate duplicates J: 25 37.153 2.120 0.928 0.889 0.958 0.750 CA 1.394 23 residues pruned to eliminate duplicates K: 55 49.663 2.219 0.815 0.574 0.944 0.667 CA 1.655 30 residues pruned to eliminate duplicates L: 25 30.776 2.251 1.173 0.433 0.875 0.500 CA 1.572 M: 24 44.419 2.288 0.725 0.898 0.957 0.783 CA 1.755 24 residues pruned to eliminate duplicates N: 69 69.398 2.320 0.993 0.557 0.985 0.544 CA 1.747 49 residues pruned to eliminate duplicates O: 22 28.320 2.254 0.276 0.923 1.000 0.905 CA 1.510 22 residues pruned to eliminate duplicates P: 44 40.763 2.141 0.949 0.474 0.953 0.698 CB 1.603 Q: 31 40.792 2.221 1.285 0.534 0.900 0.667 CA 1.577 30 residues pruned to eliminate duplicates R: 67 58.555 2.326 0.797 0.543 0.955 0.606 CA 1.732 67 residues pruned to eliminate duplicates S: 88 63.367 2.267 0.864 0.513 0.943 0.644 CA 1.684 69 residues pruned to eliminate duplicates T: 12 14.817 2.131 0.810 0.462 0.818 0.545 CB 1.472 12 residues pruned to eliminate duplicates U: 22 35.811 2.264 0.727 0.929 1.000 0.810 CA 1.399 25 residues pruned to eliminate duplicates V: 22 31.276 2.254 0.692 0.873 0.952 0.810 CA 1.369 23 residues pruned to eliminate duplicates W: 21 44.311 2.396 0.935 0.916 0.950 0.650 CA 1.589 21 residues pruned to eliminate duplicates X: 23 40.402 2.216 0.861 0.913 0.955 0.773 CA 1.549 23 residues pruned to eliminate duplicates Y: 50 47.299 2.205 1.065 0.477 0.959 0.653 CB 1.584 25 residues pruned to eliminate duplicates Z: 24 39.397 2.276 0.702 0.907 0.913 0.826 CA 1.651 24 residues pruned to eliminate duplicates Z: 25 31.655 2.228 0.936 0.500 0.958 0.667 CA 1.564 25 residues pruned to eliminate duplicates Z: 29 43.576 2.223 1.216 0.574 0.929 0.821 CA 1.675 31 residues pruned to eliminate duplicates Z: 23 38.273 2.291 0.532 0.903 1.000 0.773 CA 1.657 23 residues pruned to eliminate duplicates Z: 21 33.603 2.356 0.554 0.922 1.000 0.800 CA 1.444 21 residues pruned to eliminate duplicates Z: 9 14.022 1.861 0.519 0.878 1.000 0.750 CB 1.273 9 residues pruned to eliminate duplicates Z: 48 43.238 2.331 0.654 0.553 0.915 0.681 CA 1.698 48 residues pruned to eliminate duplicates Z: 23 28.610 2.136 0.425 0.863 0.955 0.455 CB 1.541 23 residues pruned to eliminate duplicates Z: 25 31.107 2.189 1.009 0.529 0.917 0.750 CA 1.532 25 residues pruned to eliminate duplicates Z: 49 47.148 2.278 0.934 0.570 0.917 0.625 CB 1.575 27 residues pruned to eliminate duplicates Z: 78 58.312 2.211 0.833 0.568 0.948 0.662 CA 1.619 54 residues pruned to eliminate duplicates Z: 36 25.908 2.125 0.827 0.368 0.857 0.600 CB 1.517 19 residues pruned to eliminate duplicates Z: 18 30.436 2.146 0.954 0.623 1.000 0.765 CA 1.568 18 residues pruned to eliminate duplicates Z: 22 14.678 2.087 0.553 0.363 0.762 0.333 CB 1.503 22 residues pruned to eliminate duplicates Z: 18 44.636 2.252 1.063 0.919 0.941 0.765 CB 1.745 18 residues pruned to eliminate duplicates Z: 74 55.906 2.276 0.753 0.527 0.918 0.630 CA 1.741 74 residues pruned to eliminate duplicates Z: 43 40.765 2.136 1.073 0.515 0.929 0.738 CA 1.508 43 residues pruned to eliminate duplicates Z: 20 20.879 1.978 0.837 0.501 0.895 0.526 CA 1.471 13 residues pruned to eliminate duplicates Z: 6 11.772 2.106 0.660 0.836 1.000 0.400 CA 1.127 6 residues pruned to eliminate duplicates Z: 11 15.221 2.179 0.508 0.879 0.800 0.700 CB 1.328 Z: 108 64.707 2.205 0.905 0.501 0.916 0.617 CB 1.625 109 residues pruned to eliminate duplicates Z: 46 36.594 2.191 0.988 0.461 0.867 0.578 CB 1.505 46 residues pruned to eliminate duplicates Z: 10 17.679 2.027 0.564 0.855 1.000 0.889 CA 1.372 10 residues pruned to eliminate duplicates Z: 23 21.903 2.006 0.722 0.652 0.909 0.773 CB 1.291 15 residues pruned to eliminate duplicates Z: 22 42.391 2.395 0.678 0.910 0.952 0.667 CA 1.714 22 residues pruned to eliminate duplicates Z: 64 39.986 2.106 0.819 0.473 0.937 0.619 CB 1.443 64 residues pruned to eliminate duplicates Z: 23 18.451 1.967 0.630 0.627 0.864 0.773 CB 1.261 23 residues pruned to eliminate duplicates Z: 33 31.008 2.040 1.069 0.436 0.906 0.500 CB 1.532 33 residues pruned to eliminate duplicates Z: 46 37.817 2.129 0.887 0.527 0.933 0.600 CB 1.464 45 residues pruned to eliminate duplicates Z: 23 14.983 2.072 0.807 0.332 0.773 0.545 CB 1.327 23 residues pruned to eliminate duplicates Z: 40 27.199 2.147 0.851 0.362 0.821 0.564 CB 1.550 40 residues pruned to eliminate duplicates Z: 21 38.747 2.397 0.582 0.877 1.000 0.750 CA 1.659 21 residues pruned to eliminate duplicates Z: 45 49.402 2.228 1.048 0.505 0.977 0.659 CA 1.662 45 residues pruned to eliminate duplicates Z: 74 42.309 2.048 0.788 0.508 0.890 0.658 CB 1.507 51 residues pruned to eliminate duplicates Z: 19 23.209 2.233 0.943 0.455 0.889 0.611 CB 1.485 19 residues pruned to eliminate duplicates Z: 24 46.505 2.297 0.803 0.900 0.957 0.652 CA 1.749 24 residues pruned to eliminate duplicates Z: 12 19.747 2.085 0.574 0.861 1.000 0.818 CA 1.333 12 residues pruned to eliminate duplicates Z: 10 16.026 2.046 0.675 0.803 0.889 0.444 CA 1.346 10 residues pruned to eliminate duplicates Z: 21 39.980 2.379 0.754 0.914 1.000 0.800 CA 1.516 21 residues pruned to eliminate duplicates Z: 25 36.483 2.124 0.760 0.889 0.958 0.750 CA 1.497 25 residues pruned to eliminate duplicates Z: 6 13.324 2.108 0.640 0.706 1.000 0.400 CA 1.429 6 residues pruned to eliminate duplicates Z: 49 42.269 2.248 1.045 0.492 0.854 0.562 CB 1.567 49 residues pruned to eliminate duplicates Z: 22 15.072 1.888 0.576 0.459 0.905 0.619 CA 1.274 22 residues pruned to eliminate duplicates Z: 22 48.861 2.253 1.085 0.935 1.000 0.524 CB 1.582 22 residues pruned to eliminate duplicates Z: 10 16.521 2.049 0.504 0.820 1.000 0.667 CA 1.353 10 residues pruned to eliminate duplicates Z: 11 11.623 1.694 0.561 0.852 1.000 0.800 CA 1.028 11 residues pruned to eliminate duplicates Z: 88 70.103 2.289 0.941 0.525 0.954 0.655 CA 1.729 88 residues pruned to eliminate duplicates Z: 23 43.740 2.250 0.817 0.911 0.955 0.773 CA 1.694 23 residues pruned to eliminate duplicates Z: 69 39.665 2.108 0.877 0.445 0.868 0.500 CB 1.483 69 residues pruned to eliminate duplicates Z: 32 35.688 2.264 1.050 0.503 0.903 0.548 CA 1.524 32 residues pruned to eliminate duplicates Z: 13 21.116 2.187 1.040 0.528 0.917 0.833 CB 1.450 13 residues pruned to eliminate duplicates Z: 24 42.636 2.220 0.814 0.897 1.000 0.870 CA 1.580 24 residues pruned to eliminate duplicates Z: 20 21.569 2.007 0.796 0.530 0.895 0.579 CA 1.489 20 residues pruned to eliminate duplicates Z: 70 50.854 2.203 0.920 0.527 0.928 0.565 CB 1.520 70 residues pruned to eliminate duplicates Z: 24 38.342 2.213 0.669 0.921 1.000 0.913 CA 1.523 24 residues pruned to eliminate duplicates Z: 23 37.774 2.230 0.715 0.932 1.000 0.864 CA 1.471 23 residues pruned to eliminate duplicates Z: 56 39.756 2.129 0.906 0.439 0.909 0.618 CA 1.547 56 residues pruned to eliminate duplicates Z: 12 24.810 2.070 0.869 0.847 1.000 0.545 CA 1.436 19 residues pruned to eliminate duplicates Z: 20 20.070 2.112 0.612 0.521 0.842 0.421 CA 1.573 20 residues pruned to eliminate duplicates Z: 13 22.640 2.072 0.580 0.861 1.000 0.667 CA 1.466 13 residues pruned to eliminate duplicates Z: 26 30.430 2.224 1.151 0.448 0.880 0.600 CB 1.526 26 residues pruned to eliminate duplicates Z: 10 18.250 2.058 0.640 0.829 1.000 0.556 CA 1.357 10 residues pruned to eliminate duplicates Z: 44 34.414 2.205 0.909 0.426 0.860 0.628 CA 1.565 44 residues pruned to eliminate duplicates Z: 12 24.048 2.103 0.823 0.868 1.000 0.636 CA 1.382 12 residues pruned to eliminate duplicates Z: 29 25.209 2.017 0.742 0.607 0.893 0.714 CB 1.373 29 residues pruned to eliminate duplicates Z: 15 15.790 2.065 0.762 0.484 0.857 0.571 CB 1.376 15 residues pruned to eliminate duplicates Z: 12 23.247 2.087 0.759 0.867 1.000 0.636 CA 1.397 12 residues pruned to eliminate duplicates Z: 22 37.515 2.289 0.764 0.894 0.952 0.714 CA 1.526 22 residues pruned to eliminate duplicates Z: 43 40.635 2.241 0.662 0.561 0.952 0.643 CA 1.667 43 residues pruned to eliminate duplicates Z: 9 13.063 1.980 0.451 0.848 0.875 0.750 CA 1.363 9 residues pruned to eliminate duplicates Z: 49 56.881 2.341 0.826 0.613 0.979 0.646 CA 1.762 49 residues pruned to eliminate duplicates Z: 13 26.884 2.120 0.796 0.864 1.000 0.583 CA 1.494 13 residues pruned to eliminate duplicates Z: 47 44.613 2.202 1.031 0.525 0.935 0.674 CB 1.535 47 residues pruned to eliminate duplicates Z: 11 12.885 1.745 0.473 0.741 1.000 0.700 CB 1.277 11 residues pruned to eliminate duplicates Z: 22 46.744 2.324 0.976 0.922 1.000 0.619 CA 1.562 22 residues pruned to eliminate duplicates Z: 31 35.317 2.240 1.086 0.534 0.867 0.567 CA 1.540 31 residues pruned to eliminate duplicates Z: 23 38.481 2.277 0.700 0.901 0.909 0.500 CA 1.664 23 residues pruned to eliminate duplicates Z: 20 19.615 2.148 0.522 0.533 0.895 0.632 CA 1.489 20 residues pruned to eliminate duplicates Z: 10 11.734 1.930 0.636 0.817 0.778 0.556 CB 1.209 10 residues pruned to eliminate duplicates Z: 29 45.192 2.246 1.187 0.573 0.964 0.821 CA 1.681 29 residues pruned to eliminate duplicates Z: 71 50.528 2.228 0.797 0.522 0.929 0.671 CB 1.590 71 residues pruned to eliminate duplicates Z: 10 12.893 1.891 0.456 0.789 1.000 0.778 CA 1.210 10 residues pruned to eliminate duplicates Z: 72 35.958 2.026 0.716 0.453 0.901 0.577 CB 1.428 66 residues pruned to eliminate duplicates Z: 36 21.803 1.920 0.662 0.557 0.857 0.543 CB 1.274 37 residues pruned to eliminate duplicates Z: 30 22.989 2.004 0.675 0.567 0.931 0.586 CB 1.281 30 residues pruned to eliminate duplicates Z: 25 5.690 1.708 0.410 0.282 0.667 0.417 CB 0.926 Z: 13 25.233 2.103 0.732 0.868 1.000 0.750 CA 1.461 13 residues pruned to eliminate duplicates Z: 13 24.457 2.097 0.722 0.895 1.000 1.000 CA 1.401 13 residues pruned to eliminate duplicates Z: 47 50.588 2.288 0.921 0.591 0.957 0.609 CB 1.626 47 residues pruned to eliminate duplicates Z: 97 73.549 2.300 0.955 0.540 0.938 0.677 CB 1.712 97 residues pruned to eliminate duplicates Z: 7 10.418 1.919 0.443 0.681 0.833 0.833 O 1.561 Z: 8 5.635 1.959 -0.166 0.671 1.000 0.714 CB 1.113 Z: 6 5.656 1.610 0.739 0.595 1.000 0.400 CA 0.826 Z: 6 4.105 1.684 0.332 0.468 1.000 0.600 CB 0.845 6 residues pruned to eliminate duplicates Z: 14 12.449 1.989 0.780 0.428 0.846 0.385 CA 1.242 14 residues pruned to eliminate duplicates Z: 20 17.757 2.077 0.465 0.545 0.895 0.316 CA 1.432 20 residues pruned to eliminate duplicates Z: 78 68.418 2.294 1.054 0.531 0.922 0.649 CB 1.740 78 residues pruned to eliminate duplicates Z: 23 20.955 1.953 0.690 0.622 0.955 0.682 CB 1.264 22 residues pruned to eliminate duplicates Z: 7 3.672 1.817 0.734 0.635 0.833 0.833 CB 0.503 Z: 67 57.092 2.266 0.861 0.542 0.955 0.591 CB 1.676 67 residues pruned to eliminate duplicates Z: 8 16.551 2.203 0.538 0.895 0.857 0.571 CB 1.544 8 residues pruned to eliminate duplicates Z: 8 8.922 1.936 -0.004 0.724 0.857 0.857 CB 1.666 Z: 90 55.744 2.209 0.750 0.511 0.933 0.663 CA 1.622 90 residues pruned to eliminate duplicates Z: 19 22.106 2.083 0.868 0.520 0.889 0.667 CA 1.478 19 residues pruned to eliminate duplicates Z: 10 8.599 1.874 0.165 0.753 0.889 0.667 CA 1.179 10 residues pruned to eliminate duplicates Z: 26 32.391 2.187 0.837 0.523 0.960 0.680 CB 1.643 26 residues pruned to eliminate duplicates Z: 12 5.216 1.727 0.082 0.329 0.909 0.455 CB 1.117 Z: 13 8.272 1.858 -0.099 0.527 0.917 0.583 O 1.515 12 residues pruned to eliminate duplicates Z: 15 6.686 1.831 0.657 0.156 0.714 0.429 CB 1.257 15 residues pruned to eliminate duplicates Z: 8 7.335 2.003 0.660 0.295 0.857 0.857 CB 1.224 8 residues pruned to eliminate duplicates Z: 24 30.068 2.230 1.183 0.440 0.870 0.565 CB 1.575 24 residues pruned to eliminate duplicates Z: 46 29.217 2.141 0.594 0.498 0.889 0.622 CA 1.438 46 residues pruned to eliminate duplicates Z: 30 41.771 2.188 1.221 0.546 0.931 0.655 CA 1.639 30 residues pruned to eliminate duplicates Z: 12 17.879 1.900 0.781 0.876 0.909 0.455 CA 1.274 12 residues pruned to eliminate duplicates Z: 70 57.620 2.281 0.866 0.540 0.928 0.652 CA 1.689 70 residues pruned to eliminate duplicates Z: 23 40.003 2.222 0.799 0.928 0.955 0.773 CA 1.565 23 residues pruned to eliminate duplicates Z: 19 19.588 2.097 0.795 0.518 0.889 0.500 CA 1.356 19 residues pruned to eliminate duplicates Z: 37 39.666 2.274 1.134 0.466 0.861 0.667 CB 1.637 37 residues pruned to eliminate duplicates Z: 9 11.681 2.000 0.397 0.832 0.875 0.625 CA 1.269 9 residues pruned to eliminate duplicates Z: 10 3.209 1.472 0.580 0.362 0.444 0.444 CA 1.201 10 residues pruned to eliminate duplicates Z: 72 56.522 2.248 0.878 0.522 0.944 0.746 CB 1.647 72 residues pruned to eliminate duplicates Z: 10 21.628 2.140 1.314 0.582 0.889 0.778 CB 1.513 10 residues pruned to eliminate duplicates Z: 13 17.926 2.076 0.556 0.825 0.917 0.750 CA 1.318 13 residues pruned to eliminate duplicates Z: 12 5.718 1.833 0.280 0.302 0.727 0.364 CA 1.260 12 residues pruned to eliminate duplicates Z: 21 12.216 1.756 0.529 0.484 0.950 0.500 CB 1.088 21 residues pruned to eliminate duplicates Z: 13 22.738 2.089 0.774 0.876 0.917 0.833 CB 1.405 13 residues pruned to eliminate duplicates Z: 140 73.999 2.234 0.835 0.522 0.914 0.604 CB 1.639 140 residues pruned to eliminate duplicates Z: 45 28.927 2.077 0.776 0.514 0.841 0.568 CB 1.387 45 residues pruned to eliminate duplicates Z: 14 7.582 1.727 0.322 0.493 0.846 0.692 CB 1.096 14 residues pruned to eliminate duplicates Z: 7 4.251 1.613 -0.088 0.387 1.000 0.667 O 1.331 Z: 12 22.340 2.171 0.513 0.905 1.000 0.909 CB 1.459 12 residues pruned to eliminate duplicates Z: 21 43.573 2.348 0.855 0.918 1.000 0.550 CA 1.577 21 residues pruned to eliminate duplicates Z: 39 28.080 2.179 0.729 0.370 0.842 0.605 CB 1.650 39 residues pruned to eliminate duplicates Z: 13 25.316 2.095 0.829 0.859 1.000 0.833 CA 1.403 13 residues pruned to eliminate duplicates Z: 72 47.913 2.165 0.926 0.498 0.859 0.606 CB 1.591 72 residues pruned to eliminate duplicates Z: 11 8.243 1.707 0.935 0.432 0.700 0.300 N 1.210 11 residues pruned to eliminate duplicates Z: 72 53.831 2.217 0.810 0.535 0.944 0.634 CB 1.629 72 residues pruned to eliminate duplicates Z: 16 15.179 1.970 0.918 0.433 0.867 0.667 CA 1.283 16 residues pruned to eliminate duplicates Z: 69 57.648 2.289 0.799 0.561 0.912 0.676 CA 1.756 69 residues pruned to eliminate duplicates Z: 21 40.722 2.370 0.804 0.892 1.000 0.600 CA 1.530 21 residues pruned to eliminate duplicates Z: 21 37.589 2.370 0.757 0.914 1.000 0.800 CA 1.427 21 residues pruned to eliminate duplicates Z: 79 76.245 2.317 1.050 0.588 0.962 0.603 CA 1.737 79 residues pruned to eliminate duplicates Z: 21 18.744 1.931 0.672 0.504 0.900 0.600 CA 1.437 21 residues pruned to eliminate duplicates Z: 19 23.441 2.084 0.755 0.552 1.000 0.833 CA 1.436 19 residues pruned to eliminate duplicates Z: 12 8.753 1.890 0.961 0.312 0.727 0.364 CB 1.206 12 residues pruned to eliminate duplicates Z: 16 6.936 1.860 0.321 0.338 0.667 0.333 CB 1.304 16 residues pruned to eliminate duplicates Z: 22 39.336 2.298 0.924 0.894 0.952 0.667 CA 1.463 22 residues pruned to eliminate duplicates Z: 10 10.445 1.919 0.703 0.513 0.889 0.556 CA 1.183 10 residues pruned to eliminate duplicates Z: 38 38.597 2.160 0.830 0.503 0.973 0.649 CA 1.645 38 residues pruned to eliminate duplicates Z: 8 9.950 1.690 0.916 0.551 0.857 0.714 CA 1.289 8 residues pruned to eliminate duplicates Z: 7 6.078 1.758 -0.010 0.729 1.000 0.833 CB 1.160 7 residues pruned to eliminate duplicates Z: 42 53.754 2.297 0.937 0.609 0.976 0.780 CA 1.743 42 residues pruned to eliminate duplicates Z: 19 16.652 1.829 0.789 0.596 1.000 0.556 CB 1.094 19 residues pruned to eliminate duplicates Z: 8 7.658 1.837 0.060 0.569 1.000 0.714 O 1.391 8 residues pruned to eliminate duplicates Z: 6 4.989 1.776 0.591 0.756 0.800 0.400 CB 0.786 6 residues pruned to eliminate duplicates Z: 22 22.444 1.970 0.764 0.641 1.000 0.714 CB 1.235 22 residues pruned to eliminate duplicates Z: 7 4.463 1.721 0.553 0.525 0.833 0.500 CB 0.798 5 residues pruned to eliminate duplicates Z: 69 57.780 2.269 0.901 0.536 0.926 0.632 CA 1.694 69 residues pruned to eliminate duplicates Z: 11 22.743 2.034 0.796 0.870 1.000 0.600 CB 1.437 11 residues pruned to eliminate duplicates Z: 11 10.073 1.707 1.054 0.578 0.700 0.700 CA 1.204 11 residues pruned to eliminate duplicates Z: 44 18.513 1.932 0.543 0.462 0.767 0.465 CB 1.284 44 residues pruned to eliminate duplicates Z: 6 9.450 2.043 0.041 0.742 1.000 0.600 CB 1.600 8 residues pruned to eliminate duplicates Z: 21 19.617 1.989 0.651 0.550 0.900 0.250 CA 1.413 20 residues pruned to eliminate duplicates Z: 9 11.900 2.092 0.080 0.870 1.000 1.000 CB 1.359 9 residues pruned to eliminate duplicates Z: 9 16.830 2.068 0.705 0.830 0.875 0.625 CA 1.450 9 residues pruned to eliminate duplicates Z: 7 3.416 1.748 -0.211 0.634 0.833 0.667 CB 1.069 8 residues pruned to eliminate duplicates Z: 74 67.417 2.296 0.966 0.579 0.932 0.671 CB 1.739 74 residues pruned to eliminate duplicates Z: 7 12.496 2.022 0.971 0.635 0.833 0.833 CB 1.353 Z: 22 18.254 1.944 0.641 0.536 0.857 0.524 CB 1.406 23 residues pruned to eliminate duplicates Z: 20 19.035 2.044 0.650 0.536 0.895 0.579 CA 1.398 20 residues pruned to eliminate duplicates Z: 13 21.045 2.081 0.527 0.882 1.000 0.833 CA 1.384 13 residues pruned to eliminate duplicates Z: 19 22.163 2.149 0.572 0.561 0.944 0.611 CA 1.543 19 residues pruned to eliminate duplicates Z: 9 14.314 1.896 0.543 0.865 1.000 0.750 CA 1.267 9 residues pruned to eliminate duplicates Z: 12 21.244 2.186 0.488 0.867 1.000 0.909 CB 1.440 12 residues pruned to eliminate duplicates Z: 11 10.152 1.855 0.085 0.661 1.000 0.500 C 1.374 20 residues pruned to eliminate duplicates Z: 29 43.333 2.384 0.623 0.689 0.964 0.607 CA 1.845 29 residues pruned to eliminate duplicates Z: 22 34.971 2.222 0.626 0.903 1.000 0.571 CB 1.506 22 residues pruned to eliminate duplicates Z: 20 25.521 2.074 0.859 0.545 1.000 0.842 CA 1.453 20 residues pruned to eliminate duplicates Z: 23 20.169 1.934 0.665 0.682 0.909 0.591 CB 1.243 23 residues pruned to eliminate duplicates Z: 18 6.560 1.849 0.242 0.542 0.765 0.529 CB 0.869 18 residues pruned to eliminate duplicates Z: 12 12.945 2.086 0.740 0.414 0.818 0.636 CA 1.439 12 residues pruned to eliminate duplicates Z: 47 38.389 2.211 1.009 0.394 0.870 0.565 CB 1.639 47 residues pruned to eliminate duplicates Z: 19 23.220 2.032 0.702 0.601 0.944 0.389 CB 1.522 19 residues pruned to eliminate duplicates Z: 29 21.380 2.052 0.797 0.393 0.893 0.607 CA 1.374 29 residues pruned to eliminate duplicates Z: 7 4.344 1.781 -0.029 0.498 0.833 0.500 CB 1.234 7 residues pruned to eliminate duplicates Z: 43 47.255 2.232 0.912 0.596 0.929 0.714 CA 1.679 43 residues pruned to eliminate duplicates Z: 19 21.929 1.991 1.043 0.557 0.833 0.500 CA 1.442 19 residues pruned to eliminate duplicates Z: 42 27.613 1.972 0.554 0.555 0.976 0.634 CB 1.367 42 residues pruned to eliminate duplicates Z: 9 3.920 1.405 -0.097 0.546 1.000 0.625 CB 1.044 7 residues pruned to eliminate duplicates Z: 24 21.365 2.075 0.714 0.429 0.870 0.565 CA 1.551 24 residues pruned to eliminate duplicates Z: 9 14.515 2.016 0.431 0.811 1.000 0.625 CA 1.356 9 residues pruned to eliminate duplicates Z: 20 18.360 2.044 0.713 0.507 0.842 0.579 CA 1.419 20 residues pruned to eliminate duplicates Z: 12 20.320 2.058 0.642 0.820 1.000 0.364 CA 1.375 12 residues pruned to eliminate duplicates Z: 21 15.465 2.034 0.347 0.487 0.850 0.400 CA 1.505 21 residues pruned to eliminate duplicates Z: 60 53.001 2.252 0.797 0.558 0.932 0.610 CA 1.729 60 residues pruned to eliminate duplicates Z: 49 31.190 2.083 0.811 0.412 0.917 0.646 CB 1.428 49 residues pruned to eliminate duplicates Z: 31 33.343 2.165 0.930 0.562 0.933 0.767 CA 1.470 31 residues pruned to eliminate duplicates Z: 61 50.047 2.190 0.874 0.648 0.933 0.717 CB 1.470 61 residues pruned to eliminate duplicates 6 1.366 1.397 -0.253 0.368 1.000 0.600 O 0.675 ? Z: 33 27.331 1.954 0.748 0.615 0.969 0.562 CB 1.309 42 residues pruned to eliminate duplicates Z: 13 22.904 1.997 1.191 0.672 0.917 0.833 CB 1.406 13 residues pruned to eliminate duplicates Z: 21 23.235 2.008 0.818 0.476 0.900 0.650 CA 1.621 21 residues pruned to eliminate duplicates Z: 26 23.910 2.214 1.033 0.400 0.840 0.520 CB 1.405 26 residues pruned to eliminate duplicates Z: 31 38.892 2.210 1.164 0.552 0.933 0.667 CA 1.513 31 residues pruned to eliminate duplicates Z: 13 3.128 1.242 0.432 0.310 0.833 0.583 CB 0.753 Z: 6 3.739 1.945 -0.229 0.610 0.800 0.800 CB 1.255 Z: 11 5.280 1.606 -0.134 0.649 0.900 0.600 O 1.161 11 residues pruned to eliminate duplicates Z: 7 3.909 1.285 0.468 0.654 1.000 0.667 CB 0.733 Z: 23 19.578 1.850 0.658 0.661 0.909 0.682 CA 1.290 23 residues pruned to eliminate duplicates 7 1.511 1.541 0.567 0.356 0.500 0.500 CB 0.597 ? Z: 10 12.135 1.806 0.480 0.816 1.000 0.556 CA 1.150 10 residues pruned to eliminate duplicates Z: 59 47.538 2.252 0.908 0.458 0.931 0.638 CB 1.628 59 residues pruned to eliminate duplicates Z: 17 37.185 2.367 0.807 0.892 0.938 0.688 CB 1.665 17 residues pruned to eliminate duplicates Z: 10 13.143 1.794 0.615 0.700 1.000 0.444 CB 1.261 Z: 8 7.108 1.824 0.331 0.673 0.857 0.857 CB 1.101 8 residues pruned to eliminate duplicates Z: 14 17.302 1.986 0.599 0.751 1.000 0.769 CB 1.208 14 residues pruned to eliminate duplicates Z: 36 25.774 2.046 0.755 0.395 0.914 0.629 CB 1.482 36 residues pruned to eliminate duplicates Z: 13 7.627 1.868 0.517 0.372 0.833 0.500 CB 1.069 13 residues pruned to eliminate duplicates Z: 47 41.566 2.174 0.910 0.544 0.913 0.761 CB 1.549 47 residues pruned to eliminate duplicates Z: 15 22.593 2.186 1.068 0.429 0.929 0.714 CB 1.549 15 residues pruned to eliminate duplicates Z: 7 4.732 1.783 0.026 0.490 0.833 0.333 C 1.280 Z: 66 51.904 2.258 0.776 0.518 0.938 0.677 CA 1.680 66 residues pruned to eliminate duplicates Z: 12 24.398 2.036 1.136 0.757 0.909 0.727 CA 1.481 12 residues pruned to eliminate duplicates Z: 30 30.120 2.115 1.012 0.477 0.862 0.586 CA 1.560 30 residues pruned to eliminate duplicates Z: 9 3.636 1.636 -0.037 0.519 1.000 0.875 CB 0.801 Z: 14 10.002 1.756 0.755 0.324 0.846 0.538 CA 1.291 14 residues pruned to eliminate duplicates Z: 14 35.151 2.324 1.137 0.911 1.000 0.846 CA 1.391 14 residues pruned to eliminate duplicates Z: 20 24.766 2.115 0.756 0.579 1.000 0.737 CB 1.418 20 residues pruned to eliminate duplicates Z: 8 4.607 1.633 0.197 0.467 0.714 0.571 C 1.290 Z: 8 7.534 1.655 0.472 0.768 0.857 0.429 CB 1.076 8 residues pruned to eliminate duplicates Z: 10 15.932 1.821 0.767 0.862 0.889 0.556 CA 1.364 10 residues pruned to eliminate duplicates Z: 27 26.788 2.058 0.864 0.477 0.923 0.615 CA 1.520 27 residues pruned to eliminate duplicates Z: 11 5.892 1.751 0.485 0.372 0.800 0.700 CB 1.027 11 residues pruned to eliminate duplicates Z: 6 2.626 1.621 0.360 0.410 0.800 0.400 N 0.732 7 1.423 1.490 0.261 0.083 0.500 0.333 CB 1.061 ? Z: 6 3.515 1.685 0.605 0.419 0.600 0.400 CB 1.055 6 residues pruned to eliminate duplicates Z: 61 43.006 2.156 0.775 0.515 0.883 0.600 CB 1.619 68 residues pruned to eliminate duplicates Z: 12 6.762 1.612 0.110 0.485 0.909 0.636 CB 1.274 Z: 7 5.108 1.640 0.155 0.734 0.833 0.833 CA 1.070 7 residues pruned to eliminate duplicates Z: 13 9.592 1.844 0.493 0.339 0.833 0.417 O 1.439 13 residues pruned to eliminate duplicates Z: 13 12.206 1.940 0.278 0.867 1.000 0.667 CA 1.040 13 residues pruned to eliminate duplicates Z: 6 3.273 1.585 -0.133 0.604 1.000 1.000 CA 0.964 6 residues pruned to eliminate duplicates Z: 9 3.771 1.322 0.560 0.280 0.875 0.375 CB 0.947 Z: 15 23.203 2.149 0.951 0.599 0.857 0.643 CA 1.570 15 residues pruned to eliminate duplicates Z: 41 29.412 2.122 0.734 0.536 0.825 0.550 CB 1.478 41 residues pruned to eliminate duplicates Z: 10 14.902 1.867 0.750 0.791 1.000 0.667 CA 1.177 20 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 19 21.296 2.152 0.591 0.567 0.889 0.500 CA 1.546 19 residues pruned to eliminate duplicates Z: 21 17.251 2.036 0.465 0.539 0.850 0.550 CA 1.465 21 residues pruned to eliminate duplicates Z: 18 23.845 2.179 0.719 0.549 0.941 0.647 CA 1.563 19 residues pruned to eliminate duplicates Z: 6 5.308 1.740 0.661 0.286 0.800 0.600 C 1.306 6 residues pruned to eliminate duplicates Z: 21 21.923 2.101 0.570 0.553 0.900 0.550 CA 1.569 20 residues pruned to eliminate duplicates Z: 11 14.050 1.892 0.503 0.667 1.000 0.600 CA 1.338 11 residues pruned to eliminate duplicates Z: 20 19.905 2.132 0.591 0.498 0.895 0.316 CA 1.508 20 residues pruned to eliminate duplicates Z: 20 20.631 2.065 0.700 0.511 0.895 0.368 CA 1.490 20 residues pruned to eliminate duplicates Z: 20 16.184 2.074 0.525 0.527 0.789 0.526 CA 1.447 20 residues pruned to eliminate duplicates Z: 19 21.711 2.177 0.628 0.488 0.889 0.444 CA 1.644 19 residues pruned to eliminate duplicates Z: 19 17.583 2.136 0.605 0.490 0.778 0.389 CA 1.570 19 residues pruned to eliminate duplicates Z: 18 25.383 2.149 0.881 0.514 0.941 0.294 CA 1.596 18 residues pruned to eliminate duplicates Z: 22 18.676 2.016 0.605 0.478 0.857 0.333 CB 1.502 22 residues pruned to eliminate duplicates Z: 18 21.673 2.151 0.606 0.537 0.941 0.294 CB 1.559 17 residues pruned to eliminate duplicates Z: 10 15.147 1.958 0.608 0.743 0.889 0.222 CA 1.451 10 residues pruned to eliminate duplicates Z: 48 46.159 2.311 0.950 0.548 0.894 0.596 CB 1.594 48 residues pruned to eliminate duplicates Z: 48 43.145 2.297 0.772 0.552 0.936 0.596 CB 1.569 48 residues pruned to eliminate duplicates Z: 47 42.264 2.311 0.769 0.572 0.913 0.696 CB 1.558 47 residues pruned to eliminate duplicates Z: 38 32.762 2.189 0.753 0.461 0.919 0.595 CB 1.589 38 residues pruned to eliminate duplicates Z: 68 46.752 2.222 0.700 0.540 0.910 0.612 CA 1.597 68 residues pruned to eliminate duplicates Z: 48 46.332 2.307 0.968 0.557 0.894 0.596 CB 1.575 48 residues pruned to eliminate duplicates Z: 48 48.363 2.316 0.986 0.567 0.894 0.681 CB 1.608 48 residues pruned to eliminate duplicates Z: 48 49.271 2.309 1.045 0.570 0.894 0.681 CB 1.592 48 residues pruned to eliminate duplicates Z: 19 19.581 2.271 0.826 0.369 0.833 0.556 CB 1.538 19 residues pruned to eliminate duplicates Z: 57 40.989 2.169 0.815 0.525 0.893 0.482 CB 1.520 57 residues pruned to eliminate duplicates Z: 20 23.180 2.229 0.848 0.428 0.895 0.632 CB 1.554 20 residues pruned to eliminate duplicates Z: 49 47.811 2.280 0.959 0.547 0.917 0.583 CB 1.609 49 residues pruned to eliminate duplicates Z: 67 47.316 2.212 0.877 0.540 0.864 0.470 CB 1.561 67 residues pruned to eliminate duplicates Z: 19 23.025 2.243 0.755 0.418 0.944 0.556 CB 1.591 19 residues pruned to eliminate duplicates Z: 51 42.020 2.225 0.852 0.522 0.920 0.540 CB 1.534 51 residues pruned to eliminate duplicates Z: 50 47.532 2.277 0.913 0.534 0.959 0.673 CB 1.572 50 residues pruned to eliminate duplicates Z: 49 42.716 2.293 0.790 0.562 0.896 0.562 CB 1.580 49 residues pruned to eliminate duplicates Z: 48 42.946 2.299 0.756 0.544 0.915 0.617 CB 1.624 48 residues pruned to eliminate duplicates Z: 48 42.197 2.288 0.766 0.567 0.894 0.617 CB 1.597 48 residues pruned to eliminate duplicates Z: 49 47.637 2.298 0.955 0.555 0.896 0.646 CB 1.619 49 residues pruned to eliminate duplicates Z: 47 51.826 2.326 1.010 0.576 0.913 0.587 CB 1.665 47 residues pruned to eliminate duplicates Z: 47 43.049 2.292 0.906 0.556 0.870 0.630 CB 1.582 47 residues pruned to eliminate duplicates Z: 62 37.216 2.095 0.658 0.474 0.918 0.656 CB 1.535 62 residues pruned to eliminate duplicates Z: 33 40.803 2.243 0.884 0.603 0.969 0.625 CB 1.597 33 residues pruned to eliminate duplicates Z: 67 45.314 2.227 0.713 0.500 0.939 0.530 CB 1.555 67 residues pruned to eliminate duplicates Z: 90 58.797 2.227 0.895 0.499 0.944 0.629 CA 1.567 90 residues pruned to eliminate duplicates Z: 29 41.553 2.315 1.021 0.672 0.893 0.536 CB 1.604 29 residues pruned to eliminate duplicates Z: 29 44.230 2.334 0.914 0.656 0.964 0.571 CA 1.679 29 residues pruned to eliminate duplicates Z: 48 49.768 2.302 1.037 0.577 0.915 0.532 CB 1.570 48 residues pruned to eliminate duplicates Z: 74 51.059 2.200 0.874 0.518 0.918 0.589 CA 1.552 74 residues pruned to eliminate duplicates Z: 29 40.745 2.341 0.944 0.673 0.893 0.607 CB 1.616 29 residues pruned to eliminate duplicates Z: 50 47.670 2.280 0.959 0.547 0.939 0.551 CB 1.551 50 residues pruned to eliminate duplicates Z: 47 55.674 2.329 1.089 0.593 0.935 0.630 CB 1.651 47 residues pruned to eliminate duplicates Z: 48 46.483 2.310 0.882 0.565 0.915 0.638 CB 1.601 48 residues pruned to eliminate duplicates Z: 48 50.851 2.318 0.950 0.577 0.936 0.596 CB 1.627 48 residues pruned to eliminate duplicates Z: 30 40.137 2.291 0.959 0.646 0.897 0.517 CB 1.616 30 residues pruned to eliminate duplicates Z: 47 48.964 2.316 0.960 0.582 0.891 0.674 CB 1.648 47 residues pruned to eliminate duplicates Z: 30 42.598 2.307 0.829 0.656 1.000 0.586 CA 1.622 30 residues pruned to eliminate duplicates Z: 50 45.251 2.265 0.885 0.549 0.918 0.633 CB 1.572 50 residues pruned to eliminate duplicates Z: 46 48.848 2.323 0.941 0.584 0.933 0.556 CB 1.596 46 residues pruned to eliminate duplicates Z: 49 43.505 2.272 0.834 0.557 0.917 0.583 CB 1.554 49 residues pruned to eliminate duplicates Z: 31 43.265 2.291 0.988 0.642 0.933 0.567 CA 1.627 31 residues pruned to eliminate duplicates Z: 67 54.189 2.241 0.946 0.552 0.939 0.591 CB 1.548 67 residues pruned to eliminate duplicates Z: 28 47.274 2.364 0.941 0.690 0.963 0.815 CA 1.731 28 residues pruned to eliminate duplicates Z: 32 46.190 2.272 1.136 0.625 0.935 0.677 CA 1.624 32 residues pruned to eliminate duplicates Z: 47 50.376 2.252 1.000 0.559 0.957 0.630 CA 1.627 47 residues pruned to eliminate duplicates Z: 68 50.866 2.253 0.964 0.512 0.910 0.597 CB 1.525 68 residues pruned to eliminate duplicates Z: 36 37.258 2.160 0.938 0.567 0.943 0.600 CB 1.496 36 residues pruned to eliminate duplicates Z: 34 36.424 2.222 0.907 0.592 0.879 0.576 CB 1.559 34 residues pruned to eliminate duplicates Z: 74 55.088 2.212 0.923 0.533 0.932 0.644 CA 1.576 74 residues pruned to eliminate duplicates Z: 23 15.737 2.010 0.566 0.409 0.864 0.636 CB 1.359 23 residues pruned to eliminate duplicates Z: 63 37.686 2.117 0.775 0.442 0.887 0.645 CB 1.524 63 residues pruned to eliminate duplicates Z: 37 33.053 2.137 0.902 0.471 0.917 0.667 CA 1.523 37 residues pruned to eliminate duplicates Z: 68 46.607 2.118 0.871 0.496 0.940 0.642 CA 1.534 68 residues pruned to eliminate duplicates Z: 21 25.015 2.020 0.859 0.535 1.000 0.750 CA 1.439 21 residues pruned to eliminate duplicates Z: 47 47.243 2.223 1.036 0.524 0.935 0.696 CA 1.607 47 residues pruned to eliminate duplicates Z: 73 53.439 2.210 0.895 0.538 0.931 0.653 CA 1.557 73 residues pruned to eliminate duplicates Z: 18 26.583 2.158 0.930 0.575 0.941 0.765 CA 1.530 18 residues pruned to eliminate duplicates Z: 57 40.708 2.158 0.851 0.439 0.929 0.643 CB 1.563 57 residues pruned to eliminate duplicates Z: 17 25.311 2.146 0.995 0.541 1.000 0.875 CA 1.421 17 residues pruned to eliminate duplicates Z: 65 48.598 2.165 0.920 0.512 0.938 0.688 CB 1.540 65 residues pruned to eliminate duplicates Z: 21 24.742 2.059 0.963 0.511 0.950 0.750 CA 1.425 21 residues pruned to eliminate duplicates Z: 44 35.616 2.142 0.862 0.505 0.907 0.651 CA 1.493 44 residues pruned to eliminate duplicates Z: 50 42.598 2.170 0.971 0.516 0.898 0.653 CA 1.559 50 residues pruned to eliminate duplicates Z: 45 41.330 2.139 0.920 0.510 0.955 0.705 CA 1.572 45 residues pruned to eliminate duplicates Z: 42 42.943 2.187 0.844 0.551 0.976 0.756 CA 1.622 42 residues pruned to eliminate duplicates Z: 47 46.662 2.140 0.987 0.584 0.978 0.761 CB 1.526 47 residues pruned to eliminate duplicates Z: 29 32.356 2.215 0.836 0.502 0.929 0.750 CB 1.616 29 residues pruned to eliminate duplicates Z: 24 31.040 2.211 0.945 0.525 0.957 0.652 CA 1.535 24 residues pruned to eliminate duplicates Z: 26 26.009 2.117 0.952 0.408 0.960 0.640 CA 1.444 26 residues pruned to eliminate duplicates Z: 30 37.014 2.209 1.020 0.522 0.966 0.655 CA 1.561 30 residues pruned to eliminate duplicates Z: 46 28.029 1.997 0.718 0.418 0.911 0.578 CB 1.455 46 residues pruned to eliminate duplicates Z: 44 36.693 2.132 0.862 0.465 0.930 0.581 CA 1.570 44 residues pruned to eliminate duplicates Z: 28 47.226 2.272 1.165 0.579 1.000 0.741 CA 1.713 28 residues pruned to eliminate duplicates Z: 27 34.342 2.133 1.074 0.475 0.962 0.615 CB 1.623 27 residues pruned to eliminate duplicates Z: 71 39.150 2.052 0.806 0.487 0.914 0.643 CB 1.399 71 residues pruned to eliminate duplicates Z: 31 33.192 2.197 0.934 0.520 0.900 0.667 CA 1.554 31 residues pruned to eliminate duplicates Z: 30 39.309 2.234 1.064 0.503 0.966 0.621 CA 1.635 30 residues pruned to eliminate duplicates Z: 30 36.842 2.212 1.084 0.512 0.897 0.621 CB 1.635 30 residues pruned to eliminate duplicates Z: 26 32.918 2.184 0.936 0.464 0.960 0.520 CA 1.683 26 residues pruned to eliminate duplicates Z: 30 41.975 2.200 1.183 0.571 0.931 0.621 CA 1.628 30 residues pruned to eliminate duplicates Z: 31 38.289 2.224 1.113 0.508 0.933 0.700 CA 1.581 31 residues pruned to eliminate duplicates Z: 93 46.754 2.108 0.850 0.421 0.902 0.587 CA 1.504 93 residues pruned to eliminate duplicates Z: 48 45.678 2.156 0.996 0.536 0.957 0.723 CA 1.562 48 residues pruned to eliminate duplicates Z: 25 31.845 2.227 1.130 0.514 0.917 0.708 CA 1.474 25 residues pruned to eliminate duplicates Z: 30 37.915 2.231 1.079 0.556 0.931 0.586 CA 1.545 30 residues pruned to eliminate duplicates Z: 63 41.878 2.162 0.863 0.451 0.855 0.613 CA 1.624 63 residues pruned to eliminate duplicates Z: 31 30.624 2.192 1.035 0.484 0.833 0.633 CA 1.528 31 residues pruned to eliminate duplicates Z: 33 34.075 2.159 1.137 0.492 0.844 0.625 CA 1.560 33 residues pruned to eliminate duplicates Z: 113 65.495 2.193 0.883 0.508 0.929 0.652 CB 1.600 113 residues pruned to eliminate duplicates Z: 18 30.030 2.209 1.149 0.595 0.882 0.588 CA 1.588 18 residues pruned to eliminate duplicates Z: 63 45.555 2.108 0.977 0.496 0.903 0.613 CA 1.543 63 residues pruned to eliminate duplicates Z: 31 34.674 2.190 1.069 0.564 0.867 0.667 CA 1.515 31 residues pruned to eliminate duplicates Z: 47 48.984 2.189 0.933 0.565 0.978 0.696 CA 1.638 47 residues pruned to eliminate duplicates Z: 43 39.964 2.183 0.999 0.445 0.929 0.619 CA 1.611 43 residues pruned to eliminate duplicates Z: 30 40.005 2.207 1.127 0.535 0.931 0.586 CA 1.643 30 residues pruned to eliminate duplicates Z: 42 25.568 1.958 0.650 0.448 0.927 0.463 CB 1.407 42 residues pruned to eliminate duplicates Z: 13 9.384 1.838 0.693 0.382 0.833 0.583 CA 1.184 13 residues pruned to eliminate duplicates Z: 18 22.172 2.058 0.839 0.522 0.882 0.706 CA 1.575 18 residues pruned to eliminate duplicates Z: 11 9.787 1.993 0.589 0.450 0.800 0.700 CB 1.286 11 residues pruned to eliminate duplicates Z: 21 17.369 1.954 0.517 0.485 0.900 0.600 CB 1.478 21 residues pruned to eliminate duplicates Z: 14 15.710 2.040 0.710 0.491 0.923 0.538 CA 1.366 14 residues pruned to eliminate duplicates Z: 44 25.136 1.947 0.569 0.498 0.907 0.605 CB 1.386 44 residues pruned to eliminate duplicates Z: 21 21.953 1.975 0.729 0.525 0.950 0.550 CA 1.476 21 residues pruned to eliminate duplicates Z: 13 16.231 2.034 0.756 0.469 0.917 0.583 CA 1.476 13 residues pruned to eliminate duplicates Z: 33 21.058 2.067 0.495 0.438 0.875 0.562 CB 1.468 32 residues pruned to eliminate duplicates Z: 6 5.396 1.486 0.489 0.393 1.000 0.400 CA 1.221 Z: 19 21.270 2.044 0.691 0.499 0.944 0.500 CA 1.537 25 residues pruned to eliminate duplicates Z: 20 20.751 2.028 0.836 0.520 0.842 0.579 CA 1.489 20 residues pruned to eliminate duplicates Z: 20 20.695 1.942 0.901 0.465 0.895 0.526 CB 1.490 20 residues pruned to eliminate duplicates Z: 10 18.730 2.062 1.213 0.556 0.778 0.667 CA 1.666 10 residues pruned to eliminate duplicates Z: 42 29.799 1.995 0.806 0.538 0.902 0.610 CB 1.379 42 residues pruned to eliminate duplicates Z: 51 46.331 2.100 1.155 0.500 0.920 0.620 CA 1.575 51 residues pruned to eliminate duplicates Z: 20 25.572 2.018 1.063 0.484 0.947 0.684 CB 1.512 20 residues pruned to eliminate duplicates Z: 43 26.382 1.959 0.754 0.526 0.881 0.571 CB 1.311 43 residues pruned to eliminate duplicates Z: 47 24.352 1.903 0.672 0.493 0.891 0.543 CB 1.275 47 residues pruned to eliminate duplicates Z: 22 15.206 1.843 0.552 0.607 0.810 0.619 CB 1.294 22 residues pruned to eliminate duplicates Z: 21 22.532 2.025 0.705 0.654 1.000 0.700 CB 1.264 21 residues pruned to eliminate duplicates Z: 23 20.892 1.981 0.649 0.606 0.955 0.682 CB 1.291 23 residues pruned to eliminate duplicates Z: 24 15.970 1.903 0.518 0.566 0.913 0.696 CB 1.184 24 residues pruned to eliminate duplicates Z: 43 28.788 1.968 0.751 0.551 0.952 0.619 CB 1.288 43 residues pruned to eliminate duplicates Z: 22 23.030 2.015 0.658 0.703 1.000 0.714 CB 1.250 22 residues pruned to eliminate duplicates Z: 21 23.655 2.038 0.670 0.687 1.000 0.600 CB 1.310 21 residues pruned to eliminate duplicates Z: 22 24.589 2.013 0.711 0.699 1.000 0.667 CB 1.299 22 residues pruned to eliminate duplicates Z: 22 19.584 1.996 0.560 0.644 0.952 0.619 CB 1.260 22 residues pruned to eliminate duplicates Z: 23 19.675 1.927 0.530 0.638 0.955 0.727 CB 1.310 23 residues pruned to eliminate duplicates Z: 24 19.106 1.890 0.604 0.607 0.957 0.565 CB 1.241 24 residues pruned to eliminate duplicates Z: 25 17.319 1.864 0.627 0.647 0.875 0.583 CB 1.162 25 residues pruned to eliminate duplicates Z: 22 21.379 2.005 0.641 0.707 0.952 0.714 CB 1.233 22 residues pruned to eliminate duplicates Z: 23 20.946 1.974 0.776 0.671 0.909 0.727 CB 1.196 23 residues pruned to eliminate duplicates Z: 22 21.931 2.016 0.638 0.668 0.952 0.714 CB 1.303 22 residues pruned to eliminate duplicates Z: 9 6.403 1.727 0.528 0.373 0.875 0.375 CB 1.124 9 residues pruned to eliminate duplicates Z: 46 28.545 1.919 0.760 0.564 0.911 0.600 CB 1.300 46 residues pruned to eliminate duplicates Z: 50 27.531 1.950 0.717 0.543 0.898 0.571 CB 1.254 50 residues pruned to eliminate duplicates Z: 24 21.759 1.898 0.798 0.660 0.957 0.565 CB 1.198 24 residues pruned to eliminate duplicates Z: 23 18.912 1.912 0.653 0.648 0.909 0.636 CB 1.223 23 residues pruned to eliminate duplicates Z: 32 30.021 2.006 0.875 0.595 0.935 0.645 CB 1.400 32 residues pruned to eliminate duplicates Z: 33 23.685 1.970 0.694 0.593 0.844 0.562 CB 1.360 33 residues pruned to eliminate duplicates Z: 19 11.144 1.767 0.424 0.458 0.889 0.500 CA 1.225 19 residues pruned to eliminate duplicates Z: 18 19.734 2.137 0.659 0.527 0.941 0.588 CA 1.396 18 residues pruned to eliminate duplicates Z: 92 49.936 2.180 0.636 0.500 0.923 0.549 CA 1.589 92 residues pruned to eliminate duplicates Z: 86 56.257 2.242 0.788 0.526 0.918 0.612 CA 1.617 86 residues pruned to eliminate duplicates Z: 137 75.214 2.259 0.867 0.522 0.904 0.618 CB 1.653 137 residues pruned to eliminate duplicates Z: 135 76.479 2.268 0.785 0.539 0.940 0.627 CB 1.671 136 residues pruned to eliminate duplicates Z: 9 15.459 2.135 0.818 0.634 1.000 0.750 CA 1.242 9 residues pruned to eliminate duplicates Z: 22 21.842 2.151 0.815 0.424 0.857 0.619 CA 1.541 22 residues pruned to eliminate duplicates Z: 69 59.532 2.318 0.871 0.545 0.926 0.721 CA 1.719 69 residues pruned to eliminate duplicates Z: 89 58.860 2.242 0.809 0.533 0.909 0.568 CA 1.646 89 residues pruned to eliminate duplicates Z: 20 27.148 2.231 0.979 0.431 0.947 0.526 CB 1.600 20 residues pruned to eliminate duplicates Z: 69 47.516 2.236 0.705 0.507 0.912 0.603 CA 1.646 69 residues pruned to eliminate duplicates Z: 68 60.758 2.318 0.827 0.559 0.940 0.642 CB 1.760 68 residues pruned to eliminate duplicates Z: 39 31.362 2.158 0.828 0.450 0.895 0.500 CB 1.517 39 residues pruned to eliminate duplicates Z: 31 39.793 2.392 0.858 0.539 0.933 0.500 CA 1.686 31 residues pruned to eliminate duplicates Z: 26 23.130 2.226 0.711 0.397 0.840 0.440 CB 1.611 26 residues pruned to eliminate duplicates Z: 74 58.367 2.298 0.906 0.554 0.890 0.589 CA 1.662 74 residues pruned to eliminate duplicates Z: 54 54.946 2.289 0.761 0.566 1.000 0.660 CB 1.756 54 residues pruned to eliminate duplicates Z: 93 63.872 2.256 0.846 0.506 0.946 0.620 CA 1.680 93 residues pruned to eliminate duplicates Z: 52 49.659 2.312 0.708 0.584 0.922 0.706 CA 1.763 52 residues pruned to eliminate duplicates Z: 90 62.543 2.282 0.858 0.513 0.899 0.584 CA 1.717 90 residues pruned to eliminate duplicates Z: 92 68.418 2.297 0.922 0.529 0.945 0.692 CA 1.670 92 residues pruned to eliminate duplicates Z: 91 65.752 2.292 0.878 0.515 0.922 0.589 CB 1.721 91 residues pruned to eliminate duplicates Z: 72 57.774 2.295 0.819 0.544 0.901 0.662 CA 1.747 72 residues pruned to eliminate duplicates Z: 54 51.767 2.232 0.882 0.564 0.943 0.623 CA 1.685 54 residues pruned to eliminate duplicates Z: 123 69.840 2.254 0.838 0.509 0.918 0.590 CB 1.647 123 residues pruned to eliminate duplicates Z: 138 72.331 2.246 0.782 0.517 0.920 0.642 CB 1.650 138 residues pruned to eliminate duplicates Z: 54 50.693 2.278 0.702 0.548 0.981 0.604 CA 1.746 54 residues pruned to eliminate duplicates Z: 52 53.472 2.308 0.797 0.576 0.961 0.608 CA 1.746 52 residues pruned to eliminate duplicates Z: 57 48.062 2.279 0.704 0.539 0.911 0.607 CA 1.748 57 residues pruned to eliminate duplicates Z: 43 46.941 2.269 0.841 0.599 0.976 0.690 CA 1.617 43 residues pruned to eliminate duplicates Z: 27 41.263 2.381 0.779 0.702 0.923 0.692 CA 1.722 27 residues pruned to eliminate duplicates Z: 53 54.341 2.299 0.840 0.579 0.942 0.692 CA 1.752 53 residues pruned to eliminate duplicates Z: 86 49.964 2.201 0.755 0.495 0.859 0.682 CA 1.642 86 residues pruned to eliminate duplicates Z: 65 64.399 2.324 0.957 0.560 0.953 0.578 CA 1.753 65 residues pruned to eliminate duplicates Z: 43 49.505 2.289 0.843 0.589 0.976 0.667 CA 1.703 43 residues pruned to eliminate duplicates Z: 70 60.695 2.274 0.916 0.544 0.957 0.652 CB 1.679 70 residues pruned to eliminate duplicates Z: 43 46.194 2.264 0.868 0.601 0.929 0.714 CA 1.648 43 residues pruned to eliminate duplicates Z: 43 52.125 2.296 0.938 0.593 0.952 0.643 CA 1.737 43 residues pruned to eliminate duplicates Z: 97 61.044 2.240 0.841 0.514 0.906 0.625 CA 1.645 97 residues pruned to eliminate duplicates Z: 84 60.750 2.254 0.894 0.524 0.916 0.554 CA 1.666 84 residues pruned to eliminate duplicates Z: 71 62.544 2.290 0.963 0.534 0.943 0.629 CA 1.706 71 residues pruned to eliminate duplicates Z: 53 58.265 2.296 0.895 0.581 0.981 0.635 CA 1.751 53 residues pruned to eliminate duplicates Z: 49 63.178 2.295 0.998 0.621 0.979 0.562 CA 1.812 49 residues pruned to eliminate duplicates Z: 49 40.091 2.225 0.608 0.575 0.896 0.562 CA 1.679 49 residues pruned to eliminate duplicates Z: 69 45.920 2.208 0.763 0.507 0.868 0.515 CB 1.636 69 residues pruned to eliminate duplicates Z: 52 54.697 2.318 0.755 0.598 0.980 0.706 CA 1.750 52 residues pruned to eliminate duplicates Z: 52 51.337 2.253 1.016 0.532 0.922 0.667 CB 1.663 52 residues pruned to eliminate duplicates Z: 75 59.919 2.287 0.849 0.532 0.946 0.635 CA 1.688 75 residues pruned to eliminate duplicates Z: 87 59.168 2.228 0.779 0.525 0.942 0.640 CB 1.667 87 residues pruned to eliminate duplicates Z: 89 59.764 2.249 0.854 0.510 0.932 0.580 CA 1.623 89 residues pruned to eliminate duplicates Z: 92 59.295 2.248 0.879 0.495 0.912 0.593 CA 1.622 92 residues pruned to eliminate duplicates Z: 70 54.096 2.285 0.758 0.514 0.928 0.609 CA 1.724 70 residues pruned to eliminate duplicates Z: 43 45.839 2.293 0.750 0.574 1.000 0.643 CA 1.641 43 residues pruned to eliminate duplicates Z: 50 60.337 2.344 0.887 0.618 0.980 0.633 CA 1.780 50 residues pruned to eliminate duplicates Z: 110 69.536 2.271 0.924 0.498 0.908 0.633 CA 1.682 110 residues pruned to eliminate duplicates Z: 52 55.598 2.276 0.966 0.564 0.941 0.608 CA 1.738 52 residues pruned to eliminate duplicates Z: 26 24.965 2.175 0.899 0.433 0.840 0.560 CB 1.543 26 residues pruned to eliminate duplicates Z: 76 61.677 2.280 0.904 0.536 0.920 0.600 CA 1.721 76 residues pruned to eliminate duplicates Z: 21 31.060 2.221 0.941 0.559 0.900 0.800 CA 1.691 21 residues pruned to eliminate duplicates Z: 51 55.527 2.295 0.922 0.577 0.940 0.580 CA 1.758 51 residues pruned to eliminate duplicates Z: 53 57.345 2.293 0.833 0.566 1.000 0.615 CA 1.775 53 residues pruned to eliminate duplicates Z: 91 68.368 2.301 0.863 0.522 0.956 0.667 CB 1.722 91 residues pruned to eliminate duplicates Z: 48 45.594 2.209 0.946 0.502 0.915 0.638 CA 1.689 48 residues pruned to eliminate duplicates Z: 52 45.205 2.154 1.038 0.469 0.941 0.686 CA 1.581 52 residues pruned to eliminate duplicates Z: 89 63.367 2.222 0.902 0.551 0.943 0.659 CB 1.612 89 residues pruned to eliminate duplicates Z: 27 45.962 2.360 1.117 0.567 0.962 0.615 CA 1.758 27 residues pruned to eliminate duplicates Z: 23 37.281 2.280 1.225 0.481 0.955 0.682 CA 1.674 23 residues pruned to eliminate duplicates Z: 97 78.588 2.313 0.999 0.552 0.948 0.656 CB 1.740 97 residues pruned to eliminate duplicates Z: 45 41.399 2.203 0.981 0.473 0.932 0.659 CA 1.578 45 residues pruned to eliminate duplicates Z: 24 31.722 2.256 1.078 0.475 0.913 0.609 CA 1.584 24 residues pruned to eliminate duplicates Z: 27 37.283 2.171 1.191 0.490 0.962 0.731 CA 1.615 27 residues pruned to eliminate duplicates Z: 31 31.859 2.210 0.990 0.447 0.867 0.600 CA 1.611 31 residues pruned to eliminate duplicates Z: 25 38.512 2.257 1.180 0.527 0.917 0.667 CB 1.697 25 residues pruned to eliminate duplicates Z: 29 42.820 2.340 1.141 0.539 0.929 0.714 CA 1.674 29 residues pruned to eliminate duplicates Z: 29 40.248 2.312 1.010 0.532 0.929 0.571 CA 1.708 29 residues pruned to eliminate duplicates Z: 47 43.704 2.199 1.044 0.484 0.891 0.630 CA 1.634 47 residues pruned to eliminate duplicates Z: 22 24.579 2.188 0.993 0.430 0.857 0.619 CB 1.542 22 residues pruned to eliminate duplicates Z: 31 39.411 2.298 1.083 0.526 0.900 0.600 CA 1.629 31 residues pruned to eliminate duplicates Z: 71 64.877 2.312 0.947 0.577 0.943 0.757 CA 1.696 71 residues pruned to eliminate duplicates Z: 28 44.659 2.375 1.156 0.533 0.926 0.556 CA 1.755 28 residues pruned to eliminate duplicates Z: 40 38.714 2.250 1.078 0.423 0.872 0.615 CB 1.647 40 residues pruned to eliminate duplicates Z: 45 35.028 2.228 0.909 0.404 0.886 0.545 CB 1.549 45 residues pruned to eliminate duplicates Z: 29 42.971 2.329 1.129 0.557 0.929 0.607 CB 1.668 29 residues pruned to eliminate duplicates Z: 155 75.577 2.240 0.824 0.522 0.903 0.617 CB 1.616 155 residues pruned to eliminate duplicates Z: 40 41.719 2.213 1.119 0.483 0.897 0.641 CA 1.614 40 residues pruned to eliminate duplicates Z: 41 39.888 2.283 0.979 0.435 0.925 0.650 CA 1.614 41 residues pruned to eliminate duplicates Z: 96 77.958 2.319 1.010 0.550 0.937 0.695 CA 1.744 96 residues pruned to eliminate duplicates Z: 80 72.382 2.315 0.972 0.562 0.962 0.709 CA 1.747 80 residues pruned to eliminate duplicates Z: 120 76.135 2.274 0.838 0.559 0.950 0.639 CB 1.661 120 residues pruned to eliminate duplicates Z: 17 21.847 2.062 1.046 0.550 0.812 0.438 CA 1.517 17 residues pruned to eliminate duplicates Z: 30 38.312 2.276 1.089 0.534 0.862 0.655 CB 1.679 30 residues pruned to eliminate duplicates Z: 122 69.027 2.217 0.771 0.534 0.926 0.702 CA 1.669 122 residues pruned to eliminate duplicates Z: 10 12.798 2.043 0.676 0.382 0.889 0.444 CA 1.588 10 residues pruned to eliminate duplicates Z: 15 17.501 2.112 1.035 0.350 0.786 0.571 CB 1.629 15 residues pruned to eliminate duplicates Z: 20 15.490 1.901 0.838 0.343 0.842 0.737 CB 1.434 20 residues pruned to eliminate duplicates Z: 18 8.997 1.931 0.504 0.216 0.765 0.412 CB 1.373 18 residues pruned to eliminate duplicates Z: 70 45.662 2.201 0.797 0.500 0.899 0.623 CB 1.546 70 residues pruned to eliminate duplicates Z: 58 54.497 2.281 0.970 0.490 0.930 0.719 CB 1.745 58 residues pruned to eliminate duplicates Z: 26 21.618 2.082 0.744 0.377 0.920 0.440 CB 1.475 26 residues pruned to eliminate duplicates Z: 24 18.943 2.050 0.728 0.343 0.913 0.478 CB 1.449 24 residues pruned to eliminate duplicates Z: 42 31.192 2.135 0.741 0.513 0.878 0.659 CB 1.472 42 residues pruned to eliminate duplicates Z: 40 29.464 2.130 0.545 0.548 0.923 0.590 CB 1.482 40 residues pruned to eliminate duplicates Z: 70 42.385 2.189 0.680 0.483 0.913 0.536 CB 1.546 70 residues pruned to eliminate duplicates Z: 52 30.796 1.932 0.826 0.515 0.843 0.608 CB 1.429 52 residues pruned to eliminate duplicates Z: 22 19.907 2.169 0.697 0.426 0.810 0.476 CB 1.574 22 residues pruned to eliminate duplicates Z: 70 52.542 2.238 0.935 0.536 0.899 0.667 CB 1.569 70 residues pruned to eliminate duplicates Z: 70 48.895 2.191 0.932 0.514 0.913 0.623 CB 1.502 70 residues pruned to eliminate duplicates Z: 68 49.202 2.214 0.928 0.540 0.881 0.582 CB 1.538 68 residues pruned to eliminate duplicates Z: 13 21.334 2.091 1.068 0.627 0.917 0.750 CB 1.379 13 residues pruned to eliminate duplicates Z: 15 16.479 1.870 0.996 0.465 0.857 0.429 CB 1.427 15 residues pruned to eliminate duplicates Z: 43 28.965 2.111 0.789 0.495 0.810 0.571 CB 1.469 43 residues pruned to eliminate duplicates Z: 43 32.660 2.122 0.796 0.530 0.881 0.571 CB 1.458 43 residues pruned to eliminate duplicates Z: 41 36.513 2.156 0.849 0.567 0.900 0.600 CB 1.508 42 residues pruned to eliminate duplicates Z: 7 5.584 1.723 0.607 0.242 0.833 0.500 CB 1.331 7 residues pruned to eliminate duplicates Z: 70 50.728 2.220 0.875 0.532 0.899 0.652 CB 1.582 70 residues pruned to eliminate duplicates Z: 37 24.224 1.991 0.681 0.503 0.833 0.528 CB 1.443 37 residues pruned to eliminate duplicates Z: 119 77.782 2.247 0.935 0.543 0.941 0.644 CB 1.679 119 residues pruned to eliminate duplicates Z: 43 31.792 2.104 0.713 0.550 0.881 0.667 CB 1.471 41 residues pruned to eliminate duplicates Z: 14 15.862 2.111 0.392 0.752 0.846 0.615 CB 1.413 14 residues pruned to eliminate duplicates Z: 24 21.551 2.008 0.638 0.624 0.913 0.652 CB 1.331 24 residues pruned to eliminate duplicates Z: 23 22.378 1.958 0.745 0.596 0.955 0.500 CB 1.334 23 residues pruned to eliminate duplicates Z: 23 22.921 1.997 0.760 0.650 0.909 0.500 CB 1.330 23 residues pruned to eliminate duplicates Z: 135 81.752 2.256 0.984 0.545 0.940 0.597 CB 1.606 135 residues pruned to eliminate duplicates Z: 22 21.547 2.000 0.722 0.637 0.905 0.571 CB 1.328 22 residues pruned to eliminate duplicates Z: 35 34.078 2.066 0.932 0.604 0.941 0.647 CB 1.409 35 residues pruned to eliminate duplicates Z: 13 26.698 2.107 0.966 0.880 0.917 0.667 CB 1.470 16 residues pruned to eliminate duplicates Z: 12 27.779 2.111 0.964 0.872 1.000 0.727 CA 1.473 12 residues pruned to eliminate duplicates Z: 21 24.813 1.984 0.873 0.681 0.950 0.600 CB 1.331 21 residues pruned to eliminate duplicates Z: 22 21.617 1.968 0.865 0.630 0.857 0.667 CB 1.328 22 residues pruned to eliminate duplicates 308 residues left after pruning, divided into chains as follows: A: 5 B: 303 CC for partial structure against native data = 42.89 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.554, Connect. = 0.706 for dens.mod. cycle 1 = 0.300, Contrast = 0.646, Connect. = 0.740 for dens.mod. cycle 2 = 0.300, Contrast = 0.774, Connect. = 0.769 for dens.mod. cycle 3 = 0.300, Contrast = 0.797, Connect. = 0.772 for dens.mod. cycle 4 = 0.300, Contrast = 0.815, Connect. = 0.774 for dens.mod. cycle 5 = 0.300, Contrast = 0.822, Connect. = 0.776 for dens.mod. cycle 6 = 0.300, Contrast = 0.829, Connect. = 0.777 for dens.mod. cycle 7 = 0.300, Contrast = 0.831, Connect. = 0.778 for dens.mod. cycle 8 = 0.300, Contrast = 0.833, Connect. = 0.779 for dens.mod. cycle 9 = 0.300, Contrast = 0.833, Connect. = 0.780 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1680 peaks > 0.5 sigma used to seed fragment search Space for about 510 unique residues taking solvent into account 383 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 24 41.554 2.295 0.656 0.915 1.000 0.783 CA 1.612 B: 24 34.457 2.232 0.447 0.914 1.000 0.870 CA 1.573 24 residues pruned to eliminate duplicates C: 23 30.437 2.270 0.402 0.867 0.955 0.682 CA 1.563 23 residues pruned to eliminate duplicates D: 18 44.545 2.275 0.894 0.906 1.000 0.765 CB 1.784 18 residues pruned to eliminate duplicates E: 17 33.707 2.407 0.557 0.902 0.938 0.750 CA 1.710 17 residues pruned to eliminate duplicates F: 22 33.356 2.403 0.552 0.896 0.857 0.810 CA 1.632 22 residues pruned to eliminate duplicates G: 17 44.565 2.361 0.897 0.867 1.000 0.688 CA 1.820 17 residues pruned to eliminate duplicates H: 21 28.211 2.291 0.400 0.904 0.950 0.700 CA 1.474 I: 23 32.826 2.234 1.095 0.502 0.909 0.636 CA 1.641 J: 22 44.210 2.420 0.637 0.909 1.000 0.571 CA 1.728 24 residues pruned to eliminate duplicates K: 68 60.265 2.287 0.904 0.528 0.940 0.612 CB 1.749 22 residues pruned to eliminate duplicates L: 21 41.752 2.357 0.771 0.904 1.000 0.800 CA 1.594 21 residues pruned to eliminate duplicates M: 23 40.701 2.298 0.695 0.925 0.955 0.682 CA 1.638 23 residues pruned to eliminate duplicates N: 10 16.687 2.420 0.205 0.893 1.000 0.889 CA 1.369 10 residues pruned to eliminate duplicates O: 23 33.455 2.203 0.522 0.925 1.000 0.864 CA 1.493 20 residues pruned to eliminate duplicates P: 53 54.500 2.273 0.893 0.558 0.962 0.654 CA 1.726 53 residues pruned to eliminate duplicates Q: 21 37.260 2.381 0.586 0.931 1.000 0.900 CA 1.541 21 residues pruned to eliminate duplicates R: 20 48.732 2.385 0.906 0.944 1.000 0.632 CA 1.703 24 residues pruned to eliminate duplicates S: 54 36.106 2.196 0.679 0.509 0.906 0.604 CB 1.472 34 residues pruned to eliminate duplicates T: 23 43.451 2.212 0.875 0.906 1.000 0.636 CB 1.588 21 residues pruned to eliminate duplicates U: 46 49.318 2.218 0.924 0.567 0.978 0.778 CA 1.652 V: 30 36.337 2.209 0.943 0.541 0.931 0.655 CA 1.622 29 residues pruned to eliminate duplicates W: 34 35.726 2.197 0.850 0.492 0.939 0.727 CA 1.642 34 residues pruned to eliminate duplicates X: 110 60.072 2.175 0.823 0.480 0.908 0.541 CA 1.630 111 residues pruned to eliminate duplicates Y: 29 43.312 2.254 1.147 0.572 0.929 0.750 CA 1.699 29 residues pruned to eliminate duplicates Z: 32 37.674 2.176 1.150 0.530 0.935 0.613 CA 1.500 32 residues pruned to eliminate duplicates Z: 21 39.214 2.303 0.715 0.924 1.000 0.800 CA 1.559 21 residues pruned to eliminate duplicates Z: 24 29.516 2.179 0.346 0.898 1.000 0.913 CA 1.502 23 residues pruned to eliminate duplicates Z: 31 20.757 1.919 0.860 0.377 0.900 0.400 CB 1.345 10 residues pruned to eliminate duplicates Z: 50 42.250 2.236 0.809 0.546 0.939 0.633 CB 1.519 50 residues pruned to eliminate duplicates Z: 10 13.098 2.023 0.400 0.842 0.889 0.667 CA 1.292 Z: 49 41.793 2.118 0.999 0.505 0.917 0.646 CB 1.546 50 residues pruned to eliminate duplicates Z: 49 53.586 2.267 1.060 0.549 0.938 0.625 CA 1.685 45 residues pruned to eliminate duplicates Z: 23 44.054 2.320 0.764 0.913 0.955 0.636 CA 1.702 23 residues pruned to eliminate duplicates Z: 22 46.219 2.413 0.723 0.925 1.000 0.714 CA 1.703 22 residues pruned to eliminate duplicates Z: 24 31.297 2.251 1.063 0.477 0.870 0.609 CA 1.653 24 residues pruned to eliminate duplicates Z: 23 39.774 2.307 0.598 0.927 1.000 0.773 CA 1.613 23 residues pruned to eliminate duplicates Z: 24 33.902 2.214 1.012 0.512 0.957 0.609 CB 1.639 24 residues pruned to eliminate duplicates Z: 19 19.170 2.110 0.828 0.451 0.889 0.722 CA 1.386 19 residues pruned to eliminate duplicates Z: 105 63.887 2.264 0.837 0.520 0.885 0.606 CA 1.670 114 residues pruned to eliminate duplicates Z: 13 25.114 2.143 0.669 0.866 1.000 0.833 CA 1.484 Z: 74 41.336 2.034 0.767 0.536 0.918 0.630 CB 1.416 51 residues pruned to eliminate duplicates Z: 12 29.545 2.221 0.965 0.909 1.000 0.727 CB 1.449 13 residues pruned to eliminate duplicates Z: 11 16.742 1.936 0.591 0.809 1.000 0.500 CA 1.313 11 residues pruned to eliminate duplicates Z: 11 16.957 1.915 0.614 0.776 1.000 0.500 CB 1.360 11 residues pruned to eliminate duplicates Z: 6 15.597 2.165 0.817 0.788 1.000 0.800 CA 1.377 6 residues pruned to eliminate duplicates Z: 12 22.336 2.162 0.798 0.844 0.909 0.727 CB 1.417 12 residues pruned to eliminate duplicates Z: 17 19.687 1.948 0.908 0.573 0.812 0.688 CB 1.519 17 residues pruned to eliminate duplicates Z: 18 19.138 1.971 0.933 0.485 0.882 0.588 CB 1.401 16 residues pruned to eliminate duplicates Z: 25 42.476 2.201 0.755 0.904 0.958 0.625 CA 1.669 25 residues pruned to eliminate duplicates Z: 38 30.845 2.090 0.851 0.481 0.892 0.432 CB 1.498 Z: 21 19.647 2.024 0.604 0.689 0.850 0.700 CB 1.339 15 residues pruned to eliminate duplicates Z: 70 52.379 2.222 0.916 0.528 0.899 0.681 CA 1.603 49 residues pruned to eliminate duplicates Z: 26 24.634 2.116 0.952 0.431 0.880 0.480 CB 1.457 26 residues pruned to eliminate duplicates Z: 20 21.303 2.160 0.717 0.413 0.895 0.579 CA 1.613 20 residues pruned to eliminate duplicates Z: 11 12.039 1.758 0.459 0.743 1.000 0.700 CA 1.193 11 residues pruned to eliminate duplicates Z: 24 34.047 2.288 0.400 0.896 1.000 0.783 CA 1.588 24 residues pruned to eliminate duplicates Z: 23 41.262 2.243 0.794 0.926 1.000 0.773 CA 1.533 23 residues pruned to eliminate duplicates Z: 59 55.377 2.255 1.091 0.491 0.948 0.655 CA 1.641 59 residues pruned to eliminate duplicates Z: 12 17.667 1.924 0.876 0.875 0.909 0.545 CA 1.181 12 residues pruned to eliminate duplicates Z: 21 49.703 2.342 1.084 0.936 1.000 0.750 CA 1.585 21 residues pruned to eliminate duplicates Z: 30 24.310 2.123 0.883 0.405 0.828 0.621 CA 1.508 30 residues pruned to eliminate duplicates Z: 21 18.816 2.016 0.903 0.475 0.950 0.550 CB 1.184 21 residues pruned to eliminate duplicates Z: 22 19.975 2.062 0.649 0.476 0.905 0.667 CA 1.451 22 residues pruned to eliminate duplicates Z: 65 47.373 2.213 0.813 0.548 0.906 0.609 CB 1.554 61 residues pruned to eliminate duplicates Z: 13 18.437 1.939 0.730 0.858 0.917 0.667 CA 1.274 13 residues pruned to eliminate duplicates Z: 20 19.006 2.128 0.477 0.498 0.895 0.368 CA 1.554 21 residues pruned to eliminate duplicates Z: 67 44.550 2.163 0.901 0.509 0.864 0.606 CB 1.531 67 residues pruned to eliminate duplicates Z: 10 14.710 1.983 0.460 0.771 1.000 0.667 CA 1.332 10 residues pruned to eliminate duplicates Z: 10 12.822 1.952 0.398 0.857 0.889 0.667 CB 1.298 10 residues pruned to eliminate duplicates Z: 16 11.002 1.991 0.630 0.313 0.800 0.667 CA 1.345 16 residues pruned to eliminate duplicates Z: 11 12.467 1.729 0.587 0.837 0.900 0.800 CA 1.195 11 residues pruned to eliminate duplicates Z: 26 24.128 2.173 0.810 0.440 0.880 0.600 CA 1.484 26 residues pruned to eliminate duplicates Z: 12 28.082 2.217 0.905 0.909 1.000 0.727 CB 1.423 12 residues pruned to eliminate duplicates Z: 7 3.464 1.561 1.002 0.248 0.500 0.500 CA 1.210 7 residues pruned to eliminate duplicates Z: 24 34.530 2.217 1.144 0.526 0.913 0.696 CA 1.617 24 residues pruned to eliminate duplicates Z: 47 48.800 2.191 1.063 0.563 0.957 0.717 CA 1.566 49 residues pruned to eliminate duplicates Z: 33 28.239 2.081 0.799 0.600 0.844 0.719 CB 1.437 33 residues pruned to eliminate duplicates Z: 22 36.609 2.411 0.518 0.905 1.000 0.857 CA 1.554 22 residues pruned to eliminate duplicates Z: 19 17.316 2.101 0.687 0.411 0.889 0.500 CA 1.422 19 residues pruned to eliminate duplicates Z: 70 57.732 2.299 0.823 0.559 0.928 0.681 CA 1.689 70 residues pruned to eliminate duplicates Z: 22 21.775 1.978 0.634 0.698 0.952 0.619 CB 1.288 22 residues pruned to eliminate duplicates Z: 12 15.427 2.078 0.562 0.430 1.000 0.727 CA 1.540 12 residues pruned to eliminate duplicates Z: 11 12.791 1.634 0.640 0.808 1.000 0.700 CA 1.155 11 residues pruned to eliminate duplicates Z: 22 34.168 2.250 0.743 0.880 0.952 0.905 CA 1.447 22 residues pruned to eliminate duplicates Z: 29 36.552 2.275 0.653 0.673 0.964 0.857 CA 1.624 28 residues pruned to eliminate duplicates Z: 12 8.938 1.883 -0.083 0.640 1.000 0.909 CB 1.369 Z: 76 49.717 2.217 0.827 0.478 0.893 0.573 CB 1.622 76 residues pruned to eliminate duplicates Z: 21 38.086 2.269 0.732 0.922 1.000 0.850 CA 1.524 21 residues pruned to eliminate duplicates Z: 14 14.920 2.045 0.748 0.475 0.846 0.538 CB 1.402 14 residues pruned to eliminate duplicates Z: 51 42.520 2.198 0.874 0.467 0.940 0.520 CB 1.606 51 residues pruned to eliminate duplicates Z: 11 23.041 2.191 0.688 0.910 1.000 0.800 CB 1.398 11 residues pruned to eliminate duplicates Z: 22 19.610 1.976 0.504 0.493 0.952 0.429 CA 1.523 22 residues pruned to eliminate duplicates Z: 23 16.770 1.891 0.530 0.598 0.864 0.773 CA 1.303 23 residues pruned to eliminate duplicates Z: 52 41.922 2.228 0.896 0.536 0.902 0.510 CB 1.487 52 residues pruned to eliminate duplicates Z: 6 10.294 1.763 0.804 0.795 1.000 0.800 CB 1.118 6 residues pruned to eliminate duplicates Z: 69 56.021 2.259 0.843 0.532 0.926 0.676 CB 1.706 69 residues pruned to eliminate duplicates Z: 15 20.153 2.062 0.972 0.522 0.857 0.500 CB 1.512 15 residues pruned to eliminate duplicates Z: 22 36.291 2.373 0.522 0.903 0.952 0.667 CA 1.641 22 residues pruned to eliminate duplicates Z: 9 18.736 2.135 0.561 0.870 1.000 1.000 CA 1.451 9 residues pruned to eliminate duplicates Z: 10 12.843 1.869 0.474 0.820 0.889 0.556 CA 1.325 10 residues pruned to eliminate duplicates Z: 21 50.223 2.330 1.068 0.926 1.000 0.750 CA 1.634 21 residues pruned to eliminate duplicates Z: 9 15.035 1.793 0.587 0.869 1.000 0.750 CB 1.364 9 residues pruned to eliminate duplicates Z: 110 59.284 2.171 0.882 0.496 0.908 0.633 CA 1.536 200 residues pruned to eliminate duplicates Z: 38 39.671 2.242 1.155 0.472 0.892 0.649 CB 1.556 38 residues pruned to eliminate duplicates Z: 6 9.523 2.073 0.116 0.796 1.000 0.600 CA 1.421 6 residues pruned to eliminate duplicates Z: 15 17.904 2.136 0.885 0.429 0.857 0.500 CA 1.493 15 residues pruned to eliminate duplicates Z: 13 25.450 2.057 0.905 0.870 0.917 0.833 CB 1.493 13 residues pruned to eliminate duplicates Z: 12 16.832 2.065 0.621 0.819 0.909 0.455 CB 1.264 Z: 13 22.169 2.017 0.755 0.874 1.000 0.750 CA 1.316 12 residues pruned to eliminate duplicates Z: 23 16.387 1.950 0.675 0.430 0.864 0.545 CB 1.331 Z: 51 59.337 2.289 0.989 0.610 0.940 0.600 CA 1.767 51 residues pruned to eliminate duplicates Z: 23 39.410 2.175 0.882 0.900 0.955 0.636 CA 1.535 23 residues pruned to eliminate duplicates Z: 27 35.213 2.348 0.827 0.475 0.962 0.654 CB 1.718 27 residues pruned to eliminate duplicates Z: 13 21.651 2.032 0.888 0.823 1.000 0.750 CA 1.231 13 residues pruned to eliminate duplicates Z: 17 39.728 2.329 0.801 0.892 0.938 0.750 CB 1.815 17 residues pruned to eliminate duplicates Z: 48 43.578 2.134 1.035 0.527 0.936 0.638 CA 1.523 23 residues pruned to eliminate duplicates Z: 44 33.971 2.177 0.867 0.451 0.860 0.535 CB 1.558 44 residues pruned to eliminate duplicates Z: 43 46.309 2.251 0.926 0.547 0.952 0.595 CA 1.653 43 residues pruned to eliminate duplicates Z: 67 37.767 2.133 0.826 0.452 0.833 0.455 CB 1.504 67 residues pruned to eliminate duplicates Z: 24 28.478 2.065 0.423 0.920 1.000 0.826 CA 1.423 24 residues pruned to eliminate duplicates Z: 23 14.037 1.897 0.529 0.400 0.773 0.636 CB 1.484 23 residues pruned to eliminate duplicates Z: 22 21.945 2.017 0.689 0.673 0.905 0.524 CB 1.324 22 residues pruned to eliminate duplicates Z: 68 46.178 2.276 0.658 0.501 0.940 0.537 CA 1.589 68 residues pruned to eliminate duplicates Z: 7 3.340 1.581 0.418 0.418 0.833 0.500 CB 0.795 Z: 10 12.590 1.804 0.541 0.777 1.000 0.667 CA 1.182 10 residues pruned to eliminate duplicates Z: 25 26.392 2.093 0.999 0.534 0.917 0.750 CA 1.358 25 residues pruned to eliminate duplicates Z: 21 42.327 2.356 0.917 0.914 1.000 0.800 CA 1.482 21 residues pruned to eliminate duplicates Z: 23 18.223 1.908 0.495 0.631 0.864 0.727 CB 1.394 23 residues pruned to eliminate duplicates Z: 13 26.100 2.000 0.929 0.868 1.000 0.833 CA 1.427 13 residues pruned to eliminate duplicates Z: 8 7.217 1.880 -0.227 0.704 1.000 0.714 CB 1.560 Z: 19 22.594 2.077 0.943 0.571 0.889 0.778 CB 1.386 19 residues pruned to eliminate duplicates Z: 21 16.889 2.043 0.443 0.500 0.850 0.500 CA 1.507 21 residues pruned to eliminate duplicates Z: 30 41.510 2.265 1.140 0.557 0.931 0.655 CA 1.616 30 residues pruned to eliminate duplicates Z: 10 5.096 1.745 0.572 0.377 0.667 0.444 CB 1.059 Z: 24 33.197 2.243 1.045 0.500 0.913 0.652 CA 1.653 24 residues pruned to eliminate duplicates Z: 10 8.397 1.823 0.683 0.422 0.667 0.444 C 1.483 10 residues pruned to eliminate duplicates Z: 29 34.148 2.115 0.905 0.542 0.964 0.679 CA 1.594 29 residues pruned to eliminate duplicates Z: 18 20.774 2.115 0.555 0.580 0.882 0.471 CA 1.608 18 residues pruned to eliminate duplicates Z: 8 8.173 1.821 0.404 0.695 0.857 0.571 CA 1.180 Z: 20 19.868 2.023 0.590 0.707 0.947 0.789 CB 1.238 20 residues pruned to eliminate duplicates Z: 7 6.580 1.774 0.245 0.616 0.833 0.667 CB 1.307 6 residues pruned to eliminate duplicates 6 1.390 1.684 0.501 0.640 0.800 0.600 CB 0.270 ? Z: 23 37.572 2.177 0.852 0.910 1.000 0.773 CA 1.409 23 residues pruned to eliminate duplicates Z: 21 17.313 2.007 0.836 0.411 0.800 0.550 CB 1.442 21 residues pruned to eliminate duplicates Z: 42 31.780 2.141 0.708 0.520 0.902 0.634 CB 1.474 42 residues pruned to eliminate duplicates Z: 20 24.323 2.058 0.782 0.683 1.000 0.737 CB 1.286 20 residues pruned to eliminate duplicates Z: 13 6.911 1.647 0.670 0.195 0.833 0.417 CB 1.253 Z: 10 6.334 1.572 0.623 0.339 0.889 0.556 CB 1.109 9 residues pruned to eliminate duplicates Z: 7 3.826 1.870 -0.054 0.539 0.667 0.500 CB 1.274 Z: 12 16.309 1.900 0.903 0.863 0.909 0.364 CB 1.097 12 residues pruned to eliminate duplicates Z: 7 10.238 1.781 0.569 0.766 1.000 0.667 CA 1.181 7 residues pruned to eliminate duplicates Z: 41 27.058 1.992 0.724 0.509 0.900 0.550 CB 1.372 35 residues pruned to eliminate duplicates Z: 54 35.114 2.093 0.898 0.512 0.849 0.472 CB 1.414 54 residues pruned to eliminate duplicates Z: 67 64.086 2.331 0.852 0.587 0.970 0.712 CA 1.734 67 residues pruned to eliminate duplicates Z: 39 48.947 2.334 1.050 0.508 0.947 0.632 CB 1.737 39 residues pruned to eliminate duplicates Z: 6 12.029 1.961 0.583 0.794 1.000 0.800 CA 1.339 Z: 20 19.261 2.113 0.656 0.507 0.947 0.526 CA 1.323 20 residues pruned to eliminate duplicates Z: 13 7.809 1.826 0.454 0.503 0.833 0.833 CB 1.015 Z: 12 19.127 2.088 0.455 0.878 1.000 0.727 CB 1.378 12 residues pruned to eliminate duplicates Z: 20 22.666 2.003 0.857 0.542 0.947 0.632 CB 1.415 19 residues pruned to eliminate duplicates Z: 36 21.405 1.877 0.604 0.586 0.886 0.657 CB 1.250 36 residues pruned to eliminate duplicates Z: 28 23.575 1.988 0.815 0.437 0.926 0.630 CB 1.449 28 residues pruned to eliminate duplicates Z: 88 68.336 2.288 0.964 0.525 0.920 0.586 CA 1.730 88 residues pruned to eliminate duplicates Z: 11 7.814 1.689 0.173 0.857 1.000 0.900 CA 0.919 11 residues pruned to eliminate duplicates Z: 10 13.403 2.015 0.489 0.849 0.889 0.667 CA 1.242 10 residues pruned to eliminate duplicates Z: 10 15.777 2.365 0.173 0.884 1.000 0.667 CA 1.370 10 residues pruned to eliminate duplicates Z: 11 17.054 2.101 0.724 0.591 1.000 0.700 CA 1.364 11 residues pruned to eliminate duplicates Z: 9 6.585 1.684 0.061 0.734 1.000 0.875 N 1.056 9 residues pruned to eliminate duplicates Z: 23 15.374 1.844 0.716 0.427 0.909 0.636 CA 1.230 23 residues pruned to eliminate duplicates Z: 8 19.014 1.925 0.965 0.838 1.000 1.000 CB 1.420 13 residues pruned to eliminate duplicates Z: 32 30.074 2.110 0.839 0.620 0.871 0.742 CB 1.427 32 residues pruned to eliminate duplicates Z: 107 69.162 2.299 0.864 0.503 0.915 0.604 CA 1.708 107 residues pruned to eliminate duplicates Z: 14 11.756 1.763 0.714 0.519 0.846 0.615 N 1.251 7 residues pruned to eliminate duplicates Z: 17 23.389 2.119 0.664 0.647 0.938 0.750 CA 1.542 16 residues pruned to eliminate duplicates Z: 73 51.634 2.149 0.926 0.510 0.931 0.625 CB 1.565 73 residues pruned to eliminate duplicates Z: 39 33.866 2.124 0.787 0.519 0.895 0.711 CA 1.587 39 residues pruned to eliminate duplicates Z: 25 25.104 2.154 0.786 0.449 0.917 0.583 CA 1.531 25 residues pruned to eliminate duplicates Z: 72 48.460 2.158 0.941 0.521 0.887 0.662 CB 1.515 72 residues pruned to eliminate duplicates Z: 18 27.034 2.150 0.834 0.610 0.941 0.765 CB 1.592 24 residues pruned to eliminate duplicates Z: 24 33.361 2.108 0.795 0.917 0.913 0.696 CB 1.421 24 residues pruned to eliminate duplicates Z: 6 3.921 1.697 0.551 0.749 1.000 1.000 CB 0.534 Z: 21 13.661 2.019 0.657 0.284 0.850 0.500 CA 1.370 21 residues pruned to eliminate duplicates Z: 9 6.025 1.602 0.247 0.576 1.000 0.500 CB 0.992 Z: 23 15.421 1.867 0.603 0.579 0.864 0.500 CB 1.179 23 residues pruned to eliminate duplicates Z: 14 13.749 1.891 0.816 0.333 0.923 0.615 CA 1.444 14 residues pruned to eliminate duplicates Z: 7 11.216 1.879 0.835 0.638 0.833 0.833 CB 1.401 Z: 23 27.687 2.134 0.885 0.456 0.955 0.500 CA 1.607 23 residues pruned to eliminate duplicates Z: 32 29.833 2.030 0.753 0.478 0.968 0.548 CB 1.592 41 residues pruned to eliminate duplicates Z: 11 16.836 2.179 0.614 0.599 0.900 0.700 CA 1.531 11 residues pruned to eliminate duplicates Z: 12 3.380 1.703 -0.033 0.265 0.818 0.273 CB 0.989 6 residues pruned to eliminate duplicates Z: 6 7.764 2.010 0.776 0.427 1.000 0.400 CB 1.049 6 residues pruned to eliminate duplicates Z: 13 16.457 1.977 0.605 0.813 1.000 0.833 CA 1.140 13 residues pruned to eliminate duplicates Z: 11 7.283 1.725 0.515 0.281 0.800 0.400 CA 1.410 11 residues pruned to eliminate duplicates Z: 8 5.930 1.790 -0.065 0.684 1.000 0.857 CB 1.131 Z: 15 24.928 2.021 1.135 0.629 1.000 0.714 CA 1.368 15 residues pruned to eliminate duplicates Z: 72 47.279 2.178 0.854 0.526 0.873 0.563 CB 1.551 69 residues pruned to eliminate duplicates Z: 25 25.410 2.103 1.151 0.442 0.833 0.583 CA 1.461 25 residues pruned to eliminate duplicates Z: 62 54.017 2.309 0.801 0.563 0.902 0.623 CA 1.735 62 residues pruned to eliminate duplicates Z: 9 7.459 1.657 0.436 0.408 0.875 0.500 CA 1.395 9 residues pruned to eliminate duplicates Z: 11 7.012 1.896 0.318 0.358 0.700 0.500 CA 1.477 11 residues pruned to eliminate duplicates Z: 27 9.961 1.800 0.279 0.311 0.769 0.346 CB 1.360 27 residues pruned to eliminate duplicates Z: 8 5.526 1.782 0.180 0.369 0.857 0.571 C 1.333 8 residues pruned to eliminate duplicates Z: 8 14.001 1.963 0.901 0.806 0.857 0.857 CA 1.267 10 residues pruned to eliminate duplicates Z: 72 54.148 2.201 0.955 0.519 0.930 0.592 CB 1.577 72 residues pruned to eliminate duplicates Z: 46 46.209 2.273 0.925 0.577 0.956 0.600 CB 1.531 46 residues pruned to eliminate duplicates Z: 19 19.312 2.018 0.662 0.543 0.944 0.722 CA 1.378 19 residues pruned to eliminate duplicates Z: 10 11.135 1.899 0.517 0.522 1.000 0.667 CB 1.261 10 residues pruned to eliminate duplicates Z: 10 24.974 2.112 1.071 0.862 1.000 0.667 CB 1.397 10 residues pruned to eliminate duplicates Z: 53 43.722 2.186 0.812 0.553 0.885 0.558 CA 1.643 53 residues pruned to eliminate duplicates Z: 19 18.501 2.104 0.553 0.542 0.889 0.611 CA 1.441 19 residues pruned to eliminate duplicates Z: 12 22.807 2.045 0.853 0.837 1.000 0.545 CA 1.358 12 residues pruned to eliminate duplicates Z: 12 4.606 1.751 -0.224 0.490 0.909 0.545 CB 1.135 6 residues pruned to eliminate duplicates Z: 47 30.146 2.071 0.728 0.429 0.913 0.609 CA 1.465 47 residues pruned to eliminate duplicates Z: 13 14.298 1.925 0.392 0.868 1.000 1.000 CA 1.126 13 residues pruned to eliminate duplicates Z: 21 50.430 2.411 0.851 0.926 1.000 0.650 CA 1.772 21 residues pruned to eliminate duplicates Z: 25 35.701 2.238 0.579 0.902 1.000 0.750 CA 1.471 25 residues pruned to eliminate duplicates Z: 48 50.491 2.345 0.790 0.550 0.957 0.638 CA 1.746 48 residues pruned to eliminate duplicates Z: 66 48.310 2.253 0.747 0.510 0.892 0.508 CA 1.689 66 residues pruned to eliminate duplicates Z: 30 42.233 2.205 1.017 0.557 1.000 0.655 CA 1.669 32 residues pruned to eliminate duplicates Z: 21 20.320 2.054 0.597 0.554 0.900 0.500 CA 1.460 21 residues pruned to eliminate duplicates Z: 23 26.230 2.102 0.758 0.479 0.955 0.636 CA 1.620 23 residues pruned to eliminate duplicates Z: 50 44.862 2.165 0.971 0.538 0.939 0.653 CB 1.541 50 residues pruned to eliminate duplicates Z: 7 7.319 1.938 0.204 0.539 0.833 0.667 CB 1.480 7 residues pruned to eliminate duplicates Z: 77 46.641 2.136 0.855 0.492 0.895 0.645 CB 1.521 77 residues pruned to eliminate duplicates Z: 23 17.898 1.917 0.536 0.538 0.864 0.500 CA 1.445 23 residues pruned to eliminate duplicates Z: 24 14.728 1.811 0.592 0.570 0.913 0.522 CB 1.091 24 residues pruned to eliminate duplicates Z: 12 14.739 1.867 0.614 0.399 1.000 0.727 C 1.640 12 residues pruned to eliminate duplicates Z: 14 15.869 1.996 0.888 0.453 0.923 0.462 CB 1.327 15 residues pruned to eliminate duplicates Z: 10 17.964 1.909 0.932 0.644 0.889 0.778 CB 1.596 10 residues pruned to eliminate duplicates Z: 6 4.484 1.716 0.655 0.359 0.800 0.400 N 1.028 Z: 21 16.596 1.890 0.769 0.388 0.850 0.500 CB 1.470 21 residues pruned to eliminate duplicates Z: 32 31.842 2.002 0.752 0.665 1.000 0.613 CB 1.400 40 residues pruned to eliminate duplicates Z: 9 12.442 1.878 0.303 0.843 0.875 0.625 CB 1.529 9 residues pruned to eliminate duplicates Z: 8 8.165 1.588 0.801 0.780 1.000 0.571 CB 0.843 8 residues pruned to eliminate duplicates Z: 22 23.522 1.976 0.678 0.717 1.000 0.714 CB 1.272 22 residues pruned to eliminate duplicates Z: 31 27.006 2.133 0.835 0.470 0.900 0.700 CB 1.442 31 residues pruned to eliminate duplicates 6 1.220 1.431 -0.170 0.530 0.800 0.800 CB 0.558 ? Z: 9 4.864 1.637 0.293 0.361 0.750 0.500 CB 1.258 Z: 91 53.055 2.072 0.842 0.547 0.956 0.678 CB 1.464 88 residues pruned to eliminate duplicates Z: 57 35.057 1.982 0.715 0.583 0.929 0.571 CB 1.371 57 residues pruned to eliminate duplicates Z: 11 9.355 1.903 0.050 0.828 1.000 0.900 CA 1.115 11 residues pruned to eliminate duplicates Z: 70 53.470 2.210 0.978 0.517 0.913 0.565 CB 1.585 70 residues pruned to eliminate duplicates Z: 23 22.139 1.865 0.866 0.583 0.909 0.591 CA 1.378 23 residues pruned to eliminate duplicates Z: 47 42.975 2.278 0.816 0.580 0.957 0.565 CB 1.483 47 residues pruned to eliminate duplicates Z: 37 35.245 2.248 0.924 0.417 0.889 0.611 CA 1.667 37 residues pruned to eliminate duplicates Z: 22 31.800 2.235 0.439 0.919 0.952 0.810 CA 1.596 22 residues pruned to eliminate duplicates Z: 28 27.751 2.080 0.898 0.568 0.889 0.593 CB 1.424 28 residues pruned to eliminate duplicates Z: 13 14.373 1.857 0.651 0.876 0.917 0.500 CB 1.073 13 residues pruned to eliminate duplicates Z: 9 3.061 1.677 0.225 0.238 0.625 0.250 CB 1.142 6 0.897 1.329 -0.325 0.466 0.800 0.400 CB 0.579 ? Z: 9 12.515 1.926 0.533 0.594 1.000 0.625 CB 1.370 9 residues pruned to eliminate duplicates Z: 39 31.873 2.154 0.809 0.450 0.921 0.632 CB 1.516 39 residues pruned to eliminate duplicates Z: 13 9.988 1.699 0.917 0.416 0.833 0.500 CB 1.160 13 residues pruned to eliminate duplicates Z: 18 19.182 1.978 0.689 0.483 0.941 0.647 CB 1.505 18 residues pruned to eliminate duplicates Z: 10 3.532 1.472 0.584 0.297 0.889 0.556 CB 0.714 Z: 33 31.772 2.019 0.798 0.667 0.969 0.625 CB 1.368 33 residues pruned to eliminate duplicates Z: 43 33.578 2.070 0.880 0.475 0.905 0.690 CB 1.509 43 residues pruned to eliminate duplicates Z: 52 43.310 2.250 0.688 0.527 0.922 0.608 CA 1.687 52 residues pruned to eliminate duplicates Z: 9 12.527 1.891 0.625 0.438 1.000 0.750 CA 1.536 9 residues pruned to eliminate duplicates Z: 32 23.502 2.071 0.915 0.315 0.839 0.516 CA 1.557 32 residues pruned to eliminate duplicates Z: 19 21.929 2.111 0.685 0.435 0.944 0.667 CB 1.646 19 residues pruned to eliminate duplicates Z: 9 4.210 1.599 0.410 0.382 0.875 0.750 CB 0.856 Z: 21 34.200 2.215 0.933 0.546 1.000 0.750 CA 1.708 21 residues pruned to eliminate duplicates Z: 7 4.531 1.651 0.879 0.353 0.667 0.500 CB 1.048 Z: 8 5.841 1.919 0.238 0.810 1.000 0.857 CB 0.709 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 6.192 1.545 0.407 0.710 1.000 0.800 CB 1.053 Z: 6 5.398 1.882 0.651 0.294 1.000 0.400 CA 0.979 6 residues pruned to eliminate duplicates Z: 20 19.632 2.117 0.520 0.506 0.895 0.421 CA 1.555 20 residues pruned to eliminate duplicates Z: 19 21.539 2.154 0.532 0.507 0.944 0.444 CA 1.617 19 residues pruned to eliminate duplicates Z: 20 23.368 2.088 0.744 0.498 0.947 0.368 CA 1.557 21 residues pruned to eliminate duplicates Z: 10 13.604 1.997 0.398 0.706 0.889 0.556 CA 1.515 10 residues pruned to eliminate duplicates Z: 18 20.917 2.161 0.786 0.473 0.824 0.353 CA 1.640 18 residues pruned to eliminate duplicates Z: 20 24.126 2.054 0.768 0.517 0.947 0.474 CA 1.582 20 residues pruned to eliminate duplicates Z: 23 20.274 1.952 0.537 0.485 1.000 0.227 CA 1.464 23 residues pruned to eliminate duplicates Z: 20 21.290 2.112 0.649 0.533 0.895 0.263 CA 1.517 19 residues pruned to eliminate duplicates Z: 10 16.364 1.856 0.683 0.843 1.000 0.333 CA 1.300 10 residues pruned to eliminate duplicates Z: 24 19.660 1.940 0.659 0.477 0.913 0.435 CB 1.428 24 residues pruned to eliminate duplicates Z: 21 20.603 2.115 0.539 0.503 0.900 0.400 CA 1.567 21 residues pruned to eliminate duplicates Z: 20 24.501 2.123 0.686 0.546 0.947 0.421 CB 1.586 20 residues pruned to eliminate duplicates Z: 66 42.134 2.250 0.682 0.521 0.862 0.600 CB 1.570 66 residues pruned to eliminate duplicates Z: 19 18.489 2.249 0.815 0.383 0.833 0.611 CB 1.451 19 residues pruned to eliminate duplicates Z: 26 17.709 2.154 0.762 0.310 0.840 0.600 CB 1.372 26 residues pruned to eliminate duplicates Z: 66 46.359 2.173 0.848 0.527 0.862 0.569 CA 1.618 66 residues pruned to eliminate duplicates Z: 67 49.567 2.244 0.823 0.532 0.909 0.545 CB 1.589 67 residues pruned to eliminate duplicates Z: 47 45.820 2.313 0.999 0.557 0.891 0.609 CB 1.550 47 residues pruned to eliminate duplicates Z: 47 47.893 2.321 0.915 0.587 0.913 0.609 CB 1.601 47 residues pruned to eliminate duplicates Z: 96 63.919 2.241 0.960 0.537 0.916 0.663 CB 1.573 95 residues pruned to eliminate duplicates Z: 8 10.118 1.595 0.906 0.519 1.000 0.571 O 1.234 8 residues pruned to eliminate duplicates Z: 48 44.436 2.298 0.837 0.570 0.915 0.596 CB 1.568 48 residues pruned to eliminate duplicates Z: 56 35.703 2.163 0.770 0.494 0.836 0.600 CB 1.513 56 residues pruned to eliminate duplicates Z: 39 28.488 2.149 0.727 0.435 0.868 0.526 CB 1.533 39 residues pruned to eliminate duplicates Z: 20 24.459 2.180 1.112 0.428 0.895 0.526 CB 1.468 20 residues pruned to eliminate duplicates Z: 51 42.335 2.257 0.804 0.556 0.920 0.680 CB 1.514 51 residues pruned to eliminate duplicates Z: 49 47.376 2.271 0.946 0.565 0.917 0.562 CB 1.584 49 residues pruned to eliminate duplicates Z: 49 42.539 2.282 0.898 0.549 0.896 0.604 CB 1.508 49 residues pruned to eliminate duplicates Z: 47 48.738 2.280 1.063 0.571 0.935 0.652 CB 1.526 47 residues pruned to eliminate duplicates Z: 47 47.450 2.306 0.944 0.578 0.891 0.609 CB 1.624 47 residues pruned to eliminate duplicates Z: 65 49.767 2.236 0.956 0.520 0.891 0.609 CB 1.566 67 residues pruned to eliminate duplicates Z: 6 3.205 1.601 0.547 0.373 0.600 0.600 CA 1.105 6 residues pruned to eliminate duplicates Z: 48 45.646 2.289 0.908 0.575 0.894 0.745 CB 1.586 48 residues pruned to eliminate duplicates Z: 49 45.281 2.282 0.875 0.582 0.896 0.688 CB 1.576 49 residues pruned to eliminate duplicates Z: 80 55.124 2.161 0.895 0.518 0.949 0.633 CB 1.568 80 residues pruned to eliminate duplicates Z: 47 48.155 2.297 0.868 0.594 0.957 0.630 CB 1.581 47 residues pruned to eliminate duplicates Z: 49 45.200 2.237 0.816 0.549 0.958 0.667 CB 1.596 49 residues pruned to eliminate duplicates Z: 28 45.036 2.348 0.886 0.700 0.926 0.667 CA 1.762 28 residues pruned to eliminate duplicates Z: 48 45.905 2.300 0.941 0.570 0.894 0.702 CB 1.569 48 residues pruned to eliminate duplicates Z: 28 48.332 2.356 0.941 0.711 1.000 0.667 CB 1.679 28 residues pruned to eliminate duplicates Z: 48 42.008 2.267 0.907 0.556 0.915 0.553 CB 1.467 48 residues pruned to eliminate duplicates Z: 49 47.617 2.280 1.042 0.566 0.896 0.583 CB 1.546 49 residues pruned to eliminate duplicates Z: 47 54.891 2.314 1.019 0.591 0.978 0.565 CB 1.624 47 residues pruned to eliminate duplicates Z: 66 51.563 2.225 1.031 0.506 0.892 0.585 CA 1.576 65 residues pruned to eliminate duplicates Z: 23 40.766 2.227 0.814 0.901 1.000 0.682 CA 1.536 23 residues pruned to eliminate duplicates Z: 49 48.683 2.282 1.004 0.572 0.917 0.562 CB 1.564 49 residues pruned to eliminate duplicates Z: 48 42.952 2.245 1.008 0.575 0.894 0.660 CB 1.447 48 residues pruned to eliminate duplicates Z: 30 43.779 2.276 1.072 0.635 0.931 0.586 CA 1.631 30 residues pruned to eliminate duplicates Z: 49 48.153 2.242 0.950 0.541 0.958 0.542 CA 1.593 49 residues pruned to eliminate duplicates Z: 31 43.436 2.248 1.005 0.653 0.967 0.600 CB 1.578 31 residues pruned to eliminate duplicates Z: 46 52.708 2.294 1.018 0.579 0.956 0.711 CA 1.647 46 residues pruned to eliminate duplicates Z: 28 45.639 2.333 1.013 0.700 0.926 0.741 CA 1.683 28 residues pruned to eliminate duplicates Z: 28 47.083 2.347 0.958 0.704 1.000 0.741 CA 1.638 28 residues pruned to eliminate duplicates Z: 28 42.952 2.340 0.857 0.685 0.963 0.667 CA 1.667 28 residues pruned to eliminate duplicates Z: 46 49.810 2.302 0.930 0.588 0.978 0.578 CB 1.571 46 residues pruned to eliminate duplicates Z: 50 40.885 2.232 0.887 0.528 0.918 0.551 CB 1.469 50 residues pruned to eliminate duplicates Z: 31 42.392 2.256 0.915 0.624 1.000 0.633 CB 1.594 31 residues pruned to eliminate duplicates Z: 95 66.883 2.248 1.016 0.541 0.915 0.660 CB 1.599 95 residues pruned to eliminate duplicates Z: 48 46.186 2.291 0.927 0.556 0.915 0.660 CB 1.579 48 residues pruned to eliminate duplicates Z: 48 48.829 2.268 0.973 0.573 0.936 0.681 CB 1.584 48 residues pruned to eliminate duplicates Z: 20 23.501 2.129 0.761 0.542 0.947 0.737 CA 1.456 20 residues pruned to eliminate duplicates Z: 48 47.635 2.182 1.037 0.560 0.936 0.723 CA 1.576 48 residues pruned to eliminate duplicates Z: 49 43.861 2.173 1.021 0.502 0.917 0.625 CA 1.570 49 residues pruned to eliminate duplicates Z: 48 43.403 2.158 0.946 0.547 0.936 0.681 CA 1.537 48 residues pruned to eliminate duplicates Z: 47 49.260 2.205 1.027 0.584 0.957 0.674 CA 1.567 47 residues pruned to eliminate duplicates Z: 49 41.053 2.161 0.878 0.527 0.938 0.646 CA 1.516 49 residues pruned to eliminate duplicates Z: 80 63.956 2.216 0.945 0.575 0.975 0.709 CA 1.593 80 residues pruned to eliminate duplicates Z: 48 41.054 2.189 0.874 0.531 0.915 0.723 CA 1.548 48 residues pruned to eliminate duplicates Z: 19 24.256 2.099 0.808 0.562 0.944 0.667 CA 1.502 19 residues pruned to eliminate duplicates Z: 47 45.578 2.216 0.961 0.550 0.935 0.674 CA 1.576 47 residues pruned to eliminate duplicates Z: 61 52.757 2.173 1.004 0.536 0.967 0.683 CA 1.562 61 residues pruned to eliminate duplicates Z: 26 21.044 2.001 0.907 0.446 0.840 0.640 CA 1.388 26 residues pruned to eliminate duplicates Z: 129 59.899 2.174 0.812 0.498 0.875 0.578 CB 1.539 129 residues pruned to eliminate duplicates Z: 67 51.139 2.116 1.001 0.525 0.939 0.621 CB 1.544 67 residues pruned to eliminate duplicates Z: 24 26.687 2.006 0.908 0.556 0.957 0.652 CB 1.439 24 residues pruned to eliminate duplicates Z: 41 38.377 2.199 0.908 0.502 0.950 0.700 CA 1.520 41 residues pruned to eliminate duplicates Z: 86 48.085 2.102 0.784 0.514 0.906 0.635 CB 1.515 86 residues pruned to eliminate duplicates Z: 32 32.196 2.109 0.844 0.557 0.935 0.677 CA 1.505 32 residues pruned to eliminate duplicates Z: 48 49.753 2.206 0.984 0.545 0.979 0.660 CB 1.622 48 residues pruned to eliminate duplicates Z: 51 45.558 2.154 1.014 0.537 0.920 0.680 CA 1.558 51 residues pruned to eliminate duplicates Z: 110 63.406 2.184 0.838 0.505 0.963 0.633 CB 1.562 110 residues pruned to eliminate duplicates Z: 12 20.527 2.189 0.857 0.587 0.909 0.636 CA 1.541 12 residues pruned to eliminate duplicates Z: 68 52.049 2.129 0.877 0.525 0.970 0.627 CA 1.600 68 residues pruned to eliminate duplicates Z: 51 43.558 2.100 0.875 0.502 0.960 0.660 CA 1.627 51 residues pruned to eliminate duplicates Z: 73 41.930 2.051 0.768 0.503 0.931 0.667 CB 1.461 73 residues pruned to eliminate duplicates Z: 26 29.878 2.200 0.917 0.504 0.880 0.640 CA 1.603 26 residues pruned to eliminate duplicates Z: 50 42.395 2.120 0.881 0.471 0.980 0.694 CA 1.598 50 residues pruned to eliminate duplicates Z: 31 39.512 2.215 1.106 0.530 0.967 0.533 CA 1.554 31 residues pruned to eliminate duplicates Z: 30 39.172 2.223 1.088 0.518 0.966 0.724 CA 1.594 30 residues pruned to eliminate duplicates Z: 29 42.411 2.270 1.084 0.546 0.964 0.750 CA 1.680 29 residues pruned to eliminate duplicates Z: 51 39.955 2.117 0.867 0.479 0.920 0.640 CA 1.586 51 residues pruned to eliminate duplicates Z: 37 40.602 2.166 1.109 0.471 0.944 0.611 CA 1.615 37 residues pruned to eliminate duplicates Z: 72 39.647 2.070 0.796 0.500 0.873 0.620 CB 1.449 72 residues pruned to eliminate duplicates Z: 89 52.228 2.101 0.785 0.516 0.955 0.716 CB 1.531 89 residues pruned to eliminate duplicates Z: 33 38.202 2.183 0.990 0.512 0.969 0.656 CA 1.586 33 residues pruned to eliminate duplicates Z: 30 43.541 2.215 1.162 0.561 0.966 0.621 CB 1.649 30 residues pruned to eliminate duplicates Z: 47 54.326 2.211 1.090 0.580 1.000 0.739 CA 1.605 47 residues pruned to eliminate duplicates Z: 39 41.380 2.150 1.080 0.459 0.974 0.658 CA 1.608 39 residues pruned to eliminate duplicates Z: 44 34.869 2.166 0.855 0.462 0.930 0.581 CA 1.479 44 residues pruned to eliminate duplicates Z: 52 40.205 2.099 0.892 0.492 0.902 0.647 CA 1.584 52 residues pruned to eliminate duplicates Z: 30 33.815 2.217 0.801 0.557 0.966 0.724 CA 1.542 30 residues pruned to eliminate duplicates Z: 32 35.705 2.204 1.136 0.516 0.871 0.742 CA 1.541 32 residues pruned to eliminate duplicates Z: 40 35.456 2.114 0.852 0.437 0.974 0.590 CA 1.588 40 residues pruned to eliminate duplicates Z: 31 39.912 2.183 1.108 0.540 0.967 0.767 CA 1.575 31 residues pruned to eliminate duplicates Z: 41 31.864 2.109 0.877 0.461 0.925 0.675 CA 1.432 41 residues pruned to eliminate duplicates Z: 31 40.646 2.200 1.050 0.569 0.967 0.633 CA 1.593 31 residues pruned to eliminate duplicates Z: 48 45.087 2.147 0.972 0.511 0.936 0.702 CA 1.642 48 residues pruned to eliminate duplicates Z: 29 26.334 2.113 0.848 0.441 0.893 0.643 CA 1.516 29 residues pruned to eliminate duplicates Z: 14 16.027 2.062 0.859 0.412 0.923 0.462 CA 1.377 14 residues pruned to eliminate duplicates Z: 21 15.174 1.956 0.456 0.402 0.850 0.400 CB 1.553 21 residues pruned to eliminate duplicates Z: 20 18.986 2.000 0.663 0.449 0.895 0.579 CA 1.543 20 residues pruned to eliminate duplicates Z: 42 26.948 1.954 0.593 0.523 0.927 0.561 CB 1.426 42 residues pruned to eliminate duplicates Z: 21 16.631 1.986 0.506 0.448 0.900 0.600 CB 1.458 21 residues pruned to eliminate duplicates Z: 36 23.759 2.080 0.588 0.440 0.857 0.486 CA 1.510 36 residues pruned to eliminate duplicates Z: 43 20.307 1.955 0.463 0.485 0.833 0.595 CB 1.335 43 residues pruned to eliminate duplicates Z: 73 45.143 2.075 0.794 0.520 0.944 0.653 CB 1.484 73 residues pruned to eliminate duplicates Z: 21 17.988 1.972 0.532 0.525 0.900 0.600 CA 1.444 21 residues pruned to eliminate duplicates Z: 20 20.002 1.989 0.628 0.512 0.947 0.684 CB 1.478 20 residues pruned to eliminate duplicates Z: 11 13.152 2.164 0.662 0.486 0.800 0.600 CB 1.466 11 residues pruned to eliminate duplicates Z: 50 41.958 2.104 0.880 0.519 0.939 0.673 CB 1.584 50 residues pruned to eliminate duplicates Z: 21 17.209 1.944 0.656 0.482 0.900 0.600 CB 1.353 21 residues pruned to eliminate duplicates Z: 19 16.945 2.020 0.684 0.468 0.833 0.500 CB 1.456 19 residues pruned to eliminate duplicates Z: 35 26.137 2.076 0.716 0.472 0.882 0.441 CA 1.468 35 residues pruned to eliminate duplicates Z: 50 35.879 2.107 0.806 0.461 0.898 0.633 CA 1.561 50 residues pruned to eliminate duplicates Z: 42 24.478 1.998 0.656 0.491 0.878 0.463 CB 1.328 42 residues pruned to eliminate duplicates Z: 21 19.543 1.961 0.878 0.470 0.850 0.550 CA 1.440 21 residues pruned to eliminate duplicates Z: 43 29.642 1.988 0.728 0.548 0.929 0.643 CB 1.368 43 residues pruned to eliminate duplicates Z: 43 29.604 1.953 0.784 0.555 0.905 0.595 CB 1.373 43 residues pruned to eliminate duplicates Z: 37 23.252 1.912 0.703 0.529 0.917 0.556 CB 1.262 37 residues pruned to eliminate duplicates Z: 23 18.961 1.946 0.693 0.562 0.864 0.636 CB 1.338 23 residues pruned to eliminate duplicates Z: 21 20.543 2.005 0.556 0.680 0.950 0.800 CB 1.313 21 residues pruned to eliminate duplicates Z: 21 19.144 2.011 0.541 0.665 0.900 0.750 CB 1.317 21 residues pruned to eliminate duplicates Z: 22 18.272 1.964 0.548 0.646 0.905 0.714 CB 1.265 22 residues pruned to eliminate duplicates Z: 18 19.828 2.009 0.667 0.706 0.882 0.706 CA 1.350 18 residues pruned to eliminate duplicates Z: 23 21.407 1.946 0.590 0.685 1.000 0.727 CB 1.245 23 residues pruned to eliminate duplicates Z: 23 17.544 1.961 0.545 0.610 0.864 0.545 CB 1.288 23 residues pruned to eliminate duplicates Z: 21 24.471 2.038 0.671 0.698 1.000 0.750 CB 1.342 21 residues pruned to eliminate duplicates Z: 55 33.632 1.970 0.831 0.523 0.889 0.593 CB 1.395 55 residues pruned to eliminate duplicates Z: 19 16.381 1.936 0.527 0.716 0.889 0.722 CB 1.208 19 residues pruned to eliminate duplicates Z: 22 22.664 2.003 0.699 0.709 1.000 0.714 CB 1.202 22 residues pruned to eliminate duplicates Z: 22 21.435 1.977 0.770 0.660 0.952 0.714 CB 1.210 22 residues pruned to eliminate duplicates Z: 18 22.665 2.030 0.860 0.772 0.882 0.529 CB 1.298 18 residues pruned to eliminate duplicates Z: 25 20.948 1.814 0.871 0.652 0.958 0.708 CB 1.141 25 residues pruned to eliminate duplicates Z: 22 20.362 1.991 0.577 0.657 0.952 0.619 CB 1.285 22 residues pruned to eliminate duplicates Z: 21 26.595 2.066 0.787 0.694 1.000 0.850 CB 1.350 21 residues pruned to eliminate duplicates Z: 22 19.662 1.989 0.669 0.676 0.905 0.667 CB 1.214 22 residues pruned to eliminate duplicates Z: 21 26.246 2.038 0.797 0.697 1.000 0.600 CB 1.339 21 residues pruned to eliminate duplicates Z: 43 30.358 1.972 0.672 0.549 0.976 0.643 CB 1.388 43 residues pruned to eliminate duplicates Z: 22 15.846 1.861 0.846 0.401 0.905 0.667 CA 1.234 22 residues pruned to eliminate duplicates Z: 33 28.028 1.989 0.599 0.654 0.969 0.625 CB 1.393 33 residues pruned to eliminate duplicates Z: 33 29.778 2.029 0.785 0.657 0.938 0.594 CB 1.340 33 residues pruned to eliminate duplicates Z: 34 26.062 1.973 0.653 0.595 1.000 0.636 CB 1.271 34 residues pruned to eliminate duplicates Z: 19 18.196 2.157 0.632 0.503 0.833 0.500 CA 1.457 19 residues pruned to eliminate duplicates Z: 19 21.444 2.128 0.608 0.536 1.000 0.611 CA 1.426 19 residues pruned to eliminate duplicates Z: 18 22.065 2.134 0.742 0.501 1.000 0.471 CA 1.439 18 residues pruned to eliminate duplicates Z: 19 19.488 2.039 0.709 0.528 0.889 0.278 CA 1.443 19 residues pruned to eliminate duplicates Z: 19 19.152 2.075 0.730 0.481 0.889 0.500 CA 1.443 19 residues pruned to eliminate duplicates Z: 18 23.653 2.209 0.692 0.525 1.000 0.471 CA 1.497 18 residues pruned to eliminate duplicates Z: 22 15.917 2.051 0.658 0.365 0.857 0.476 CA 1.377 22 residues pruned to eliminate duplicates Z: 27 18.970 2.043 0.592 0.393 0.846 0.462 CB 1.513 27 residues pruned to eliminate duplicates Z: 88 59.453 2.273 0.828 0.516 0.920 0.621 CA 1.642 88 residues pruned to eliminate duplicates Z: 88 60.164 2.285 0.798 0.511 0.920 0.598 CA 1.688 88 residues pruned to eliminate duplicates Z: 66 50.558 2.295 0.842 0.534 0.877 0.569 CA 1.636 66 residues pruned to eliminate duplicates Z: 87 64.008 2.276 0.844 0.537 0.953 0.605 CA 1.664 87 residues pruned to eliminate duplicates Z: 88 55.952 2.273 0.798 0.504 0.862 0.529 CA 1.696 88 residues pruned to eliminate duplicates Z: 98 61.549 2.236 0.836 0.495 0.907 0.608 CA 1.686 98 residues pruned to eliminate duplicates Z: 69 61.217 2.328 0.859 0.555 0.926 0.662 CA 1.754 69 residues pruned to eliminate duplicates Z: 69 59.836 2.302 0.867 0.532 0.912 0.588 CA 1.794 69 residues pruned to eliminate duplicates Z: 72 57.965 2.281 0.865 0.521 0.915 0.592 CA 1.730 72 residues pruned to eliminate duplicates Z: 126 70.317 2.274 0.848 0.504 0.896 0.592 CA 1.663 126 residues pruned to eliminate duplicates Z: 62 47.120 2.251 0.673 0.528 0.934 0.590 CA 1.667 62 residues pruned to eliminate duplicates Z: 69 63.257 2.329 0.829 0.564 0.956 0.632 CA 1.770 69 residues pruned to eliminate duplicates Z: 49 49.205 2.355 0.709 0.571 0.917 0.667 CA 1.798 49 residues pruned to eliminate duplicates Z: 75 59.309 2.296 0.849 0.527 0.919 0.568 CA 1.721 75 residues pruned to eliminate duplicates Z: 91 70.786 2.317 0.928 0.511 0.956 0.611 CA 1.730 91 residues pruned to eliminate duplicates Z: 89 58.069 2.268 0.794 0.536 0.886 0.545 CA 1.656 89 residues pruned to eliminate duplicates Z: 96 74.169 2.335 0.950 0.555 0.926 0.684 CA 1.709 96 residues pruned to eliminate duplicates Z: 49 43.416 2.327 0.664 0.545 0.917 0.667 CA 1.689 49 residues pruned to eliminate duplicates Z: 73 51.758 2.264 0.784 0.515 0.889 0.583 CA 1.674 73 residues pruned to eliminate duplicates Z: 71 59.874 2.271 0.821 0.542 0.943 0.629 CB 1.762 71 residues pruned to eliminate duplicates Z: 66 50.160 2.297 0.744 0.508 0.892 0.631 CA 1.727 66 residues pruned to eliminate duplicates Z: 74 55.258 2.282 0.756 0.531 0.945 0.589 CA 1.657 74 residues pruned to eliminate duplicates Z: 71 54.621 2.267 0.825 0.520 0.929 0.586 CB 1.667 71 residues pruned to eliminate duplicates Z: 70 55.788 2.316 0.776 0.540 0.928 0.609 CA 1.693 70 residues pruned to eliminate duplicates Z: 55 49.330 2.248 0.788 0.546 0.944 0.648 CA 1.690 55 residues pruned to eliminate duplicates Z: 70 57.645 2.304 0.808 0.536 0.928 0.638 CA 1.733 70 residues pruned to eliminate duplicates Z: 75 53.471 2.265 0.757 0.493 0.919 0.595 CA 1.712 75 residues pruned to eliminate duplicates Z: 92 67.448 2.276 0.896 0.501 0.945 0.538 CA 1.732 92 residues pruned to eliminate duplicates Z: 68 56.841 2.268 0.838 0.529 0.940 0.627 CA 1.722 68 residues pruned to eliminate duplicates Z: 64 55.451 2.240 0.851 0.521 0.952 0.619 CB 1.734 64 residues pruned to eliminate duplicates Z: 71 59.091 2.305 0.838 0.541 0.943 0.571 CA 1.699 71 residues pruned to eliminate duplicates Z: 50 59.754 2.336 0.877 0.612 0.980 0.612 CA 1.786 50 residues pruned to eliminate duplicates Z: 88 62.488 2.262 0.897 0.534 0.908 0.552 CA 1.663 88 residues pruned to eliminate duplicates Z: 33 41.006 2.320 0.636 0.601 0.969 0.688 CA 1.792 33 residues pruned to eliminate duplicates Z: 69 54.695 2.305 0.797 0.515 0.912 0.603 CA 1.730 69 residues pruned to eliminate duplicates Z: 30 46.908 2.359 0.992 0.641 0.931 0.655 CA 1.745 30 residues pruned to eliminate duplicates Z: 87 54.026 2.265 0.816 0.506 0.872 0.570 CA 1.614 87 residues pruned to eliminate duplicates Z: 40 44.905 2.273 0.803 0.584 0.923 0.615 CA 1.753 40 residues pruned to eliminate duplicates Z: 85 51.014 2.204 0.720 0.490 0.893 0.595 CB 1.661 85 residues pruned to eliminate duplicates Z: 89 53.445 2.215 0.719 0.511 0.898 0.580 CA 1.649 89 residues pruned to eliminate duplicates Z: 34 38.035 2.207 0.926 0.522 0.879 0.636 CA 1.735 34 residues pruned to eliminate duplicates Z: 67 50.093 2.297 0.669 0.528 0.955 0.606 CA 1.639 67 residues pruned to eliminate duplicates Z: 30 43.626 2.384 0.748 0.650 0.966 0.655 CA 1.751 30 residues pruned to eliminate duplicates Z: 34 37.846 2.181 0.889 0.491 0.970 0.727 CA 1.663 34 residues pruned to eliminate duplicates Z: 30 42.485 2.355 0.916 0.650 0.897 0.552 CA 1.695 30 residues pruned to eliminate duplicates Z: 35 39.968 2.264 0.926 0.551 0.912 0.529 CA 1.639 35 residues pruned to eliminate duplicates Z: 60 40.694 2.201 0.628 0.515 0.898 0.610 CA 1.621 60 residues pruned to eliminate duplicates Z: 116 73.129 2.287 0.924 0.526 0.913 0.539 CA 1.655 116 residues pruned to eliminate duplicates Z: 33 38.404 2.201 0.861 0.514 0.969 0.656 CB 1.687 33 residues pruned to eliminate duplicates Z: 21 31.037 2.198 0.932 0.568 0.900 0.700 CA 1.700 21 residues pruned to eliminate duplicates Z: 22 36.726 2.165 1.017 0.596 1.000 0.714 CA 1.674 22 residues pruned to eliminate duplicates Z: 23 24.885 2.117 0.808 0.506 0.955 0.773 CA 1.443 23 residues pruned to eliminate duplicates Z: 92 61.974 2.190 0.959 0.509 0.945 0.681 CB 1.587 90 residues pruned to eliminate duplicates Z: 6 3.154 1.478 0.833 0.364 0.600 0.400 CA 1.004 6 residues pruned to eliminate duplicates Z: 22 29.113 2.157 1.066 0.534 0.857 0.714 CA 1.609 22 residues pruned to eliminate duplicates Z: 54 55.433 2.287 0.836 0.551 0.962 0.642 CA 1.793 54 residues pruned to eliminate duplicates Z: 42 52.928 2.318 1.002 0.589 0.927 0.683 CA 1.765 42 residues pruned to eliminate duplicates Z: 21 35.521 2.238 0.930 0.553 1.000 0.650 CB 1.748 21 residues pruned to eliminate duplicates Z: 23 29.280 2.166 0.830 0.515 0.909 0.636 CA 1.707 23 residues pruned to eliminate duplicates Z: 63 56.142 2.266 0.953 0.527 0.952 0.629 CA 1.649 63 residues pruned to eliminate duplicates Z: 70 64.127 2.314 0.937 0.541 0.942 0.609 CA 1.756 70 residues pruned to eliminate duplicates Z: 21 33.222 2.233 0.967 0.531 1.000 0.650 CA 1.640 21 residues pruned to eliminate duplicates Z: 57 49.850 2.214 0.941 0.536 0.893 0.571 CA 1.677 57 residues pruned to eliminate duplicates Z: 85 55.941 2.206 0.817 0.495 0.917 0.524 CA 1.669 85 residues pruned to eliminate duplicates Z: 46 44.013 2.163 1.104 0.484 0.911 0.756 CA 1.607 46 residues pruned to eliminate duplicates Z: 116 68.106 2.195 0.915 0.549 0.904 0.661 CB 1.593 116 residues pruned to eliminate duplicates Z: 111 74.518 2.257 0.984 0.517 0.927 0.655 CA 1.682 111 residues pruned to eliminate duplicates Z: 75 61.503 2.225 0.903 0.537 0.959 0.608 CA 1.696 75 residues pruned to eliminate duplicates Z: 41 39.819 2.235 0.982 0.452 0.925 0.550 CA 1.614 41 residues pruned to eliminate duplicates Z: 31 31.129 2.225 1.007 0.450 0.833 0.600 CA 1.607 31 residues pruned to eliminate duplicates Z: 27 30.947 2.184 1.164 0.443 0.885 0.577 CA 1.541 27 residues pruned to eliminate duplicates Z: 44 50.998 2.226 1.117 0.547 0.977 0.744 CA 1.613 44 residues pruned to eliminate duplicates Z: 27 29.191 2.167 1.104 0.438 0.962 0.577 CA 1.392 27 residues pruned to eliminate duplicates Z: 75 53.058 2.139 1.035 0.490 0.919 0.595 CB 1.557 75 residues pruned to eliminate duplicates Z: 70 52.850 2.169 0.961 0.533 0.899 0.580 CB 1.612 70 residues pruned to eliminate duplicates Z: 26 28.418 2.217 1.136 0.430 0.880 0.520 CA 1.467 26 residues pruned to eliminate duplicates Z: 110 70.181 2.258 0.874 0.508 0.927 0.633 CA 1.702 110 residues pruned to eliminate duplicates Z: 142 71.710 2.216 0.832 0.498 0.894 0.603 CB 1.669 142 residues pruned to eliminate duplicates Z: 37 27.899 2.086 1.060 0.354 0.833 0.583 CB 1.521 37 residues pruned to eliminate duplicates Z: 32 38.594 2.242 1.212 0.526 0.871 0.645 CA 1.564 32 residues pruned to eliminate duplicates Z: 64 51.763 2.245 0.902 0.484 0.921 0.667 CA 1.686 64 residues pruned to eliminate duplicates Z: 27 33.296 2.213 1.209 0.450 0.923 0.615 CA 1.524 27 residues pruned to eliminate duplicates Z: 28 32.164 2.143 1.161 0.473 0.889 0.593 CA 1.546 28 residues pruned to eliminate duplicates Z: 68 52.983 2.226 0.944 0.565 0.910 0.642 CB 1.544 68 residues pruned to eliminate duplicates Z: 31 40.176 2.283 1.201 0.537 0.900 0.633 CA 1.564 31 residues pruned to eliminate duplicates Z: 107 73.285 2.293 1.014 0.498 0.906 0.642 CA 1.705 107 residues pruned to eliminate duplicates Z: 80 66.843 2.315 0.868 0.562 0.962 0.646 CA 1.702 80 residues pruned to eliminate duplicates Z: 33 39.342 2.263 1.097 0.515 0.906 0.625 CA 1.594 33 residues pruned to eliminate duplicates Z: 88 66.134 2.298 0.874 0.529 0.954 0.609 CA 1.678 88 residues pruned to eliminate duplicates Z: 89 66.592 2.272 0.878 0.553 0.920 0.568 CB 1.717 89 residues pruned to eliminate duplicates Z: 50 38.345 2.237 0.895 0.403 0.857 0.592 CA 1.669 50 residues pruned to eliminate duplicates Z: 39 38.749 2.287 0.923 0.451 0.947 0.605 CA 1.585 39 residues pruned to eliminate duplicates Z: 73 48.198 2.147 0.900 0.498 0.917 0.611 CB 1.522 73 residues pruned to eliminate duplicates Z: 31 39.250 2.237 1.091 0.549 0.900 0.600 CA 1.623 31 residues pruned to eliminate duplicates Z: 19 18.356 2.124 0.848 0.319 0.889 0.556 CA 1.515 19 residues pruned to eliminate duplicates Z: 69 48.440 2.191 0.798 0.521 0.912 0.588 CB 1.602 71 residues pruned to eliminate duplicates Z: 8 12.721 1.719 0.864 0.552 1.000 0.714 N 1.426 8 residues pruned to eliminate duplicates Z: 18 14.985 1.966 0.694 0.367 0.882 0.706 CB 1.427 18 residues pruned to eliminate duplicates Z: 11 10.107 1.978 0.472 0.351 0.900 0.600 CA 1.434 11 residues pruned to eliminate duplicates Z: 39 39.915 2.268 1.044 0.431 0.921 0.526 CA 1.629 39 residues pruned to eliminate duplicates Z: 70 59.014 2.236 1.026 0.481 0.957 0.594 CB 1.671 70 residues pruned to eliminate duplicates Z: 90 61.860 2.191 0.953 0.528 0.933 0.663 CB 1.598 90 residues pruned to eliminate duplicates Z: 68 45.526 2.191 0.898 0.505 0.866 0.612 CB 1.537 70 residues pruned to eliminate duplicates Z: 8 2.980 1.291 0.929 0.350 0.571 0.286 CA 0.931 8 residues pruned to eliminate duplicates Z: 21 17.295 1.865 0.937 0.527 0.850 0.650 CB 1.226 21 residues pruned to eliminate duplicates Z: 71 48.663 2.176 0.930 0.501 0.900 0.571 CB 1.536 71 residues pruned to eliminate duplicates Z: 35 34.016 2.091 0.908 0.613 0.912 0.676 CB 1.441 35 residues pruned to eliminate duplicates Z: 38 28.971 2.016 0.830 0.568 0.865 0.622 CB 1.397 38 residues pruned to eliminate duplicates Z: 13 20.479 2.101 0.993 0.539 0.917 0.667 CB 1.482 13 residues pruned to eliminate duplicates Z: 43 29.927 2.056 0.796 0.525 0.881 0.595 CB 1.386 43 residues pruned to eliminate duplicates Z: 32 27.566 2.033 0.992 0.515 0.871 0.645 CB 1.383 32 residues pruned to eliminate duplicates Z: 35 37.176 2.079 0.931 0.635 0.971 0.471 CB 1.442 33 residues pruned to eliminate duplicates Z: 6 4.678 1.532 0.569 0.329 1.000 0.600 CA 1.051 6 residues pruned to eliminate duplicates Z: 43 33.638 2.084 0.950 0.534 0.857 0.548 CB 1.441 43 residues pruned to eliminate duplicates Z: 16 23.504 1.913 0.891 0.787 1.000 0.600 CA 1.304 19 residues pruned to eliminate duplicates Z: 13 21.841 2.207 0.616 0.830 0.917 0.750 CB 1.450 13 residues pruned to eliminate duplicates Z: 120 72.784 2.207 0.898 0.529 0.924 0.580 CB 1.676 120 residues pruned to eliminate duplicates Z: 22 23.521 2.042 0.858 0.637 0.857 0.667 CB 1.387 22 residues pruned to eliminate duplicates Z: 34 32.409 2.063 0.864 0.636 0.939 0.667 CB 1.375 34 residues pruned to eliminate duplicates Z: 19 27.401 2.132 0.866 0.765 0.889 0.778 CB 1.444 18 residues pruned to eliminate duplicates Z: 13 30.730 2.124 0.961 0.885 1.000 0.583 CA 1.538 14 residues pruned to eliminate duplicates Z: 12 28.327 2.224 0.912 0.903 1.000 0.545 CB 1.432 12 residues pruned to eliminate duplicates Z: 18 27.301 2.170 0.838 0.748 0.882 0.471 CB 1.507 18 residues pruned to eliminate duplicates Z: 21 27.156 2.045 0.952 0.687 0.900 0.650 CB 1.424 21 residues pruned to eliminate duplicates Z: 21 19.640 1.971 0.992 0.560 0.800 0.550 CB 1.319 21 residues pruned to eliminate duplicates Z: 43 33.524 2.114 0.901 0.551 0.857 0.548 CB 1.429 43 residues pruned to eliminate duplicates 273 residues left after pruning, divided into chains as follows: A: 8 B: 265 CC for partial structure against native data = 39.27 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 1 used as input for final density modification = 0.300, Contrast = 0.555, Connect. = 0.695 for dens.mod. cycle 1 = 0.301, Contrast = 0.648, Connect. = 0.734 for dens.mod. cycle 2 = 0.301, Contrast = 0.781, Connect. = 0.768 for dens.mod. cycle 3 = 0.301, Contrast = 0.802, Connect. = 0.771 for dens.mod. cycle 4 = 0.301, Contrast = 0.822, Connect. = 0.774 for dens.mod. cycle 5 = 0.301, Contrast = 0.829, Connect. = 0.775 for dens.mod. cycle 6 = 0.301, Contrast = 0.837, Connect. = 0.777 for dens.mod. cycle 7 = 0.301, Contrast = 0.840, Connect. = 0.778 for dens.mod. cycle 8 TimeTaking 176.78