++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 00:42:07 on 15 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: ./2p8j-2.0-parrot-noncs/2p8j-2.0-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2p8j-2.0-parrot-noncs/2p8j-2.0-parrot-noncs.ins Phases from ./2p8j-2.0-parrot-noncs/2p8j-2.0-parrot-noncs.phi Native data from ./2p8j-2.0-parrot-noncs/2p8j-2.0-parrot-noncs.hkl Listing output to ./2p8j-2.0-parrot-noncs/2p8j-2.0-parrot-noncs.lst Phases output to ./2p8j-2.0-parrot-noncs/2p8j-2.0-parrot-noncs.phs Poly-Ala trace output to ./2p8j-2.0-parrot-noncs/2p8j-2.0-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 31 2 1 Allowed origin shift code: 10 44383 Reflections read from file ./2p8j-2.0-parrot-noncs/2p8j-2.0-parrot-noncs.phi 44383 Reflections read from file ./2p8j-2.0-parrot-noncs/2p8j-2.0-parrot-noncs.hkl 44383 Unique data, highest resolution = 2.001 Angstroms Anisotropic scaling: intensities multiplied by -0.000079h^2 -0.000079k^2 +0.000043l^2 +0.000000kl +0.000000hl -0.000079hk 117 Reflections with d > 2.201 and 0 in range 2.201 > d > 2.001 added Density sharpening factor set to 0.75 Fourier grid = 128 x 128 x 41 0.000 <= z <= 0.167 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.729 = 0.300, Contrast = 0.526, Connect. = 0.697 for dens.mod. cycle 1 = 0.300, Contrast = 0.680, Connect. = 0.723 for dens.mod. cycle 2 = 0.300, Contrast = 0.876, Connect. = 0.755 for dens.mod. cycle 3 = 0.300, Contrast = 0.928, Connect. = 0.768 for dens.mod. cycle 4 = 0.300, Contrast = 0.949, Connect. = 0.776 for dens.mod. cycle 5 = 0.300, Contrast = 0.959, Connect. = 0.781 for dens.mod. cycle 6 = 0.300, Contrast = 0.963, Connect. = 0.784 for dens.mod. cycle 7 = 0.300, Contrast = 0.965, Connect. = 0.786 for dens.mod. cycle 8 = 0.300, Contrast = 0.964, Connect. = 0.788 for dens.mod. cycle 9 = 0.300, Contrast = 0.962, Connect. = 0.789 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1799 peaks > 0.5 sigma used to seed fragment search Space for about 710 unique residues taking solvent into account 452 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 44.270 2.552 0.954 0.888 1.000 0.769 CA 1.774 B: 16 34.383 2.385 1.004 0.838 0.867 0.600 CA 1.602 16 residues pruned to eliminate duplicates C: 112 68.702 2.246 0.970 0.540 0.883 0.604 CB 1.605 D: 14 48.927 2.543 1.297 0.915 0.923 0.846 CA 1.779 14 residues pruned to eliminate duplicates E: 21 21.117 1.911 0.914 0.551 0.850 0.700 CB 1.445 21 residues pruned to eliminate duplicates F: 14 43.512 2.489 1.364 0.915 0.923 0.538 CA 1.570 14 residues pruned to eliminate duplicates G: 26 19.170 1.907 0.875 0.388 0.800 0.520 CB 1.510 26 residues pruned to eliminate duplicates H: 15 30.587 2.413 0.901 0.877 0.857 0.857 CA 1.510 15 residues pruned to eliminate duplicates I: 17 32.102 2.217 0.933 0.883 0.938 0.812 CB 1.445 17 residues pruned to eliminate duplicates J: 40 40.928 2.108 1.116 0.495 0.872 0.590 CB 1.693 40 residues pruned to eliminate duplicates K: 28 49.404 2.415 1.280 0.619 0.926 0.519 CB 1.666 19 residues pruned to eliminate duplicates L: 63 48.807 2.277 1.157 0.482 0.855 0.597 CB 1.504 63 residues pruned to eliminate duplicates M: 63 56.605 2.313 1.108 0.494 0.903 0.565 CB 1.642 63 residues pruned to eliminate duplicates N: 17 32.121 2.294 0.863 0.886 0.938 0.750 CB 1.447 17 residues pruned to eliminate duplicates O: 10 24.521 2.104 1.081 0.871 0.778 0.667 CB 1.751 P: 51 45.159 2.230 0.996 0.451 0.940 0.580 CB 1.605 51 residues pruned to eliminate duplicates Q: 14 34.143 2.212 0.814 0.935 1.000 0.846 CA 1.645 R: 14 33.626 2.200 0.812 0.928 1.000 0.846 CA 1.638 14 residues pruned to eliminate duplicates S: 28 59.634 2.430 1.493 0.667 0.963 0.556 CB 1.686 28 residues pruned to eliminate duplicates T: 20 32.554 2.216 1.204 0.606 0.895 0.526 CB 1.545 20 residues pruned to eliminate duplicates U: 15 48.488 2.396 1.284 0.914 1.000 0.786 CA 1.675 15 residues pruned to eliminate duplicates V: 15 38.270 2.426 1.198 0.942 0.857 0.571 CA 1.552 15 residues pruned to eliminate duplicates W: 13 23.321 2.132 0.680 0.788 0.917 0.583 CA 1.592 13 residues pruned to eliminate duplicates X: 15 30.626 2.453 0.680 0.878 0.929 0.857 CA 1.552 15 residues pruned to eliminate duplicates Y: 15 32.912 2.403 0.598 0.934 1.000 0.857 CA 1.597 14 residues pruned to eliminate duplicates Z: 10 24.392 2.252 0.830 0.830 0.889 0.667 CA 1.668 10 residues pruned to eliminate duplicates Z: 13 28.886 2.524 0.551 0.929 0.917 0.917 CA 1.627 13 residues pruned to eliminate duplicates Z: 37 37.335 2.227 0.921 0.491 0.889 0.500 CB 1.650 37 residues pruned to eliminate duplicates Z: 118 62.017 2.233 0.923 0.489 0.915 0.538 CB 1.477 65 residues pruned to eliminate duplicates Z: 17 34.645 2.241 1.037 0.942 0.938 0.688 CB 1.403 17 residues pruned to eliminate duplicates Z: 17 40.242 2.270 1.087 0.923 0.938 0.688 CB 1.591 17 residues pruned to eliminate duplicates Z: 19 41.745 2.186 1.102 0.885 1.000 0.667 CB 1.546 19 residues pruned to eliminate duplicates Z: 14 22.863 2.139 0.539 0.906 0.923 0.846 CA 1.484 14 residues pruned to eliminate duplicates Z: 16 34.534 2.354 0.808 0.910 0.933 0.667 CB 1.592 16 residues pruned to eliminate duplicates Z: 39 35.719 2.140 1.059 0.438 0.868 0.526 CB 1.615 39 residues pruned to eliminate duplicates Z: 16 37.594 2.323 0.926 0.910 0.933 0.533 CB 1.649 16 residues pruned to eliminate duplicates Z: 10 32.959 2.208 1.507 0.779 1.000 1.000 CA 1.552 10 residues pruned to eliminate duplicates Z: 8 28.637 2.419 0.717 0.870 1.000 0.857 CB 1.902 8 residues pruned to eliminate duplicates Z: 11 11.066 1.745 0.399 0.708 0.900 0.500 CA 1.319 Z: 28 38.305 2.132 0.855 0.601 1.000 0.667 CB 1.693 Z: 14 29.884 2.056 0.870 0.780 1.000 0.692 CA 1.685 14 residues pruned to eliminate duplicates Z: 30 33.525 1.985 1.001 0.602 0.931 0.724 CB 1.528 30 residues pruned to eliminate duplicates Z: 15 25.053 2.010 0.832 0.743 0.929 0.643 CB 1.576 15 residues pruned to eliminate duplicates Z: 10 15.052 1.981 0.863 0.615 0.778 0.222 CB 1.567 10 residues pruned to eliminate duplicates Z: 10 17.781 2.115 0.685 0.877 0.889 0.667 CA 1.359 10 residues pruned to eliminate duplicates Z: 8 22.561 2.281 0.624 0.828 1.000 0.857 CA 1.733 8 residues pruned to eliminate duplicates Z: 53 49.057 2.293 0.960 0.542 0.923 0.635 CB 1.574 53 residues pruned to eliminate duplicates Z: 14 34.086 2.207 0.838 0.937 1.000 0.769 CB 1.621 14 residues pruned to eliminate duplicates Z: 7 12.485 1.804 1.123 0.795 1.000 0.833 CB 1.028 7 residues pruned to eliminate duplicates Z: 47 45.439 2.123 1.066 0.555 0.957 0.587 CB 1.514 28 residues pruned to eliminate duplicates Z: 22 25.300 2.103 1.022 0.625 0.857 0.714 CB 1.347 22 residues pruned to eliminate duplicates Z: 20 31.684 2.078 1.133 0.621 1.000 0.632 CB 1.463 21 residues pruned to eliminate duplicates Z: 17 24.080 1.861 0.684 0.908 1.000 1.000 CA 1.365 17 residues pruned to eliminate duplicates Z: 11 17.842 2.152 0.677 0.771 0.900 0.900 CB 1.367 11 residues pruned to eliminate duplicates Z: 63 53.602 2.317 0.977 0.506 0.952 0.581 CB 1.553 63 residues pruned to eliminate duplicates Z: 10 26.254 2.190 0.692 0.861 1.000 0.556 CA 1.736 10 residues pruned to eliminate duplicates Z: 14 26.576 2.147 0.726 0.777 0.923 0.462 CB 1.688 14 residues pruned to eliminate duplicates Z: 10 23.099 2.160 1.353 0.673 1.000 0.778 CB 1.292 10 residues pruned to eliminate duplicates Z: 14 16.986 1.930 0.860 0.773 0.846 0.462 CB 1.219 14 residues pruned to eliminate duplicates Z: 57 47.780 2.345 1.024 0.503 0.875 0.536 CB 1.533 57 residues pruned to eliminate duplicates Z: 10 24.463 2.208 0.781 0.913 1.000 0.778 CA 1.468 10 residues pruned to eliminate duplicates Z: 61 52.902 2.309 0.998 0.507 0.933 0.583 CB 1.575 61 residues pruned to eliminate duplicates Z: 13 26.544 2.194 0.758 0.914 0.917 0.917 CA 1.534 13 residues pruned to eliminate duplicates Z: 27 23.533 1.988 0.828 0.513 0.846 0.577 CB 1.482 27 residues pruned to eliminate duplicates Z: 9 18.847 2.100 0.675 0.854 0.875 0.625 CB 1.599 11 residues pruned to eliminate duplicates Z: 7 11.646 1.815 0.303 0.814 1.000 0.833 CA 1.530 7 residues pruned to eliminate duplicates Z: 17 24.409 2.194 0.294 0.924 1.000 1.000 CA 1.509 17 residues pruned to eliminate duplicates Z: 28 48.528 2.383 1.316 0.649 0.926 0.630 CB 1.590 24 residues pruned to eliminate duplicates Z: 9 30.019 2.310 0.843 0.889 1.000 1.000 CA 1.794 13 residues pruned to eliminate duplicates Z: 16 25.274 1.959 0.807 0.910 0.933 0.933 CA 1.401 16 residues pruned to eliminate duplicates Z: 15 21.898 2.001 0.734 0.801 0.857 0.786 CA 1.513 15 residues pruned to eliminate duplicates Z: 15 20.232 2.086 1.069 0.591 0.929 0.714 CB 1.236 15 residues pruned to eliminate duplicates Z: 13 26.944 2.190 0.724 0.785 1.000 0.667 CA 1.603 13 residues pruned to eliminate duplicates Z: 18 34.656 2.244 0.729 0.867 1.000 0.824 CB 1.585 18 residues pruned to eliminate duplicates Z: 15 20.684 2.005 0.608 0.795 0.929 0.643 CA 1.425 15 residues pruned to eliminate duplicates Z: 87 72.480 2.359 1.010 0.549 0.953 0.605 CB 1.647 87 residues pruned to eliminate duplicates Z: 30 34.743 2.041 1.028 0.597 0.966 0.655 CB 1.471 30 residues pruned to eliminate duplicates Z: 15 28.795 1.960 0.817 0.928 1.000 0.857 CB 1.513 15 residues pruned to eliminate duplicates Z: 12 18.838 2.058 0.495 0.775 1.000 1.000 CA 1.448 12 residues pruned to eliminate duplicates Z: 12 18.610 2.056 0.718 0.805 0.818 0.636 CB 1.488 12 residues pruned to eliminate duplicates Z: 19 32.248 2.153 0.592 0.885 1.000 0.778 CB 1.602 19 residues pruned to eliminate duplicates Z: 17 36.215 2.240 1.097 0.939 0.938 0.750 CB 1.429 17 residues pruned to eliminate duplicates Z: 17 23.320 1.854 0.578 0.883 1.000 0.938 CA 1.441 17 residues pruned to eliminate duplicates Z: 63 56.955 2.202 0.960 0.585 0.968 0.677 CB 1.596 110 residues pruned to eliminate duplicates Z: 11 11.393 1.708 0.790 0.402 0.900 0.400 N 1.451 Z: 23 30.600 2.149 1.127 0.534 0.909 0.636 CB 1.518 9 residues pruned to eliminate duplicates Z: 14 11.266 1.828 0.436 0.556 0.846 0.692 CA 1.332 14 residues pruned to eliminate duplicates Z: 10 7.179 1.859 0.099 0.546 0.889 0.444 CB 1.260 Z: 51 52.328 2.356 1.182 0.526 0.920 0.600 CB 1.525 51 residues pruned to eliminate duplicates Z: 28 30.912 2.069 0.965 0.622 0.889 0.630 CB 1.467 14 residues pruned to eliminate duplicates Z: 21 33.981 2.003 1.237 0.701 1.000 0.950 CB 1.412 21 residues pruned to eliminate duplicates Z: 24 45.949 2.381 1.284 0.621 0.957 0.609 CB 1.642 24 residues pruned to eliminate duplicates Z: 17 35.977 2.315 0.571 0.900 1.000 0.875 CA 1.766 17 residues pruned to eliminate duplicates Z: 19 22.106 2.058 0.730 0.487 0.944 0.667 CB 1.570 Z: 17 30.594 1.901 1.143 0.913 0.938 0.938 CA 1.417 17 residues pruned to eliminate duplicates Z: 32 48.774 2.253 1.241 0.589 0.935 0.710 CB 1.704 32 residues pruned to eliminate duplicates Z: 15 14.860 1.887 0.520 0.658 0.929 0.714 CA 1.287 15 residues pruned to eliminate duplicates Z: 7 8.787 2.120 -0.123 0.619 1.000 0.667 C 1.724 7 residues pruned to eliminate duplicates Z: 11 26.700 2.120 1.203 0.641 1.000 1.000 CB 1.584 11 residues pruned to eliminate duplicates Z: 16 19.998 2.113 0.931 0.537 0.933 0.600 CB 1.308 16 residues pruned to eliminate duplicates Z: 46 38.615 1.992 0.767 0.636 0.978 0.667 CB 1.472 28 residues pruned to eliminate duplicates Z: 16 23.211 1.854 0.753 0.865 0.933 0.800 CA 1.447 16 residues pruned to eliminate duplicates Z: 64 38.175 2.135 0.988 0.409 0.857 0.492 CB 1.454 64 residues pruned to eliminate duplicates Z: 29 17.820 1.919 0.748 0.418 0.857 0.643 CB 1.277 19 residues pruned to eliminate duplicates Z: 16 36.707 2.354 1.029 0.933 0.933 0.533 CB 1.483 16 residues pruned to eliminate duplicates Z: 10 17.476 2.124 0.398 0.925 1.000 1.000 CA 1.376 10 residues pruned to eliminate duplicates Z: 6 15.143 1.840 1.379 0.804 1.000 0.600 CB 1.187 6 residues pruned to eliminate duplicates Z: 14 45.587 2.431 1.261 0.929 1.000 0.538 CB 1.609 14 residues pruned to eliminate duplicates Z: 17 20.428 2.175 0.560 0.885 0.938 0.812 CB 1.159 17 residues pruned to eliminate duplicates Z: 15 23.856 1.985 0.885 0.928 0.929 0.786 CB 1.285 Z: 39 37.471 2.207 0.850 0.499 0.895 0.500 CB 1.665 39 residues pruned to eliminate duplicates Z: 17 22.421 1.906 0.943 0.525 1.000 0.688 CA 1.476 17 residues pruned to eliminate duplicates Z: 15 32.443 2.077 1.000 0.931 1.000 0.571 CA 1.458 15 residues pruned to eliminate duplicates Z: 20 51.549 2.386 1.385 0.734 1.000 0.789 CB 1.684 20 residues pruned to eliminate duplicates Z: 16 16.763 1.787 0.441 0.846 0.933 0.800 CB 1.338 15 residues pruned to eliminate duplicates Z: 84 76.157 2.373 1.105 0.580 0.952 0.675 CB 1.628 84 residues pruned to eliminate duplicates Z: 23 21.050 2.094 0.773 0.535 0.909 0.682 CB 1.284 23 residues pruned to eliminate duplicates Z: 17 27.017 1.930 0.797 0.938 1.000 0.875 CB 1.354 15 residues pruned to eliminate duplicates Z: 12 20.393 2.117 0.661 0.624 1.000 0.727 CB 1.555 12 residues pruned to eliminate duplicates Z: 29 38.062 2.068 0.969 0.621 0.964 0.607 CB 1.634 6 residues pruned to eliminate duplicates Z: 30 15.790 1.898 0.919 0.241 0.862 0.586 CB 1.259 Z: 17 9.896 1.902 0.533 0.348 0.812 0.438 CB 1.231 17 residues pruned to eliminate duplicates Z: 53 35.175 2.068 1.042 0.426 0.904 0.615 CB 1.381 53 residues pruned to eliminate duplicates Z: 30 32.358 2.124 0.776 0.634 0.931 0.759 CB 1.508 21 residues pruned to eliminate duplicates Z: 13 30.139 2.222 1.176 0.928 0.917 0.667 CB 1.375 13 residues pruned to eliminate duplicates Z: 11 23.550 2.148 0.643 0.858 0.900 0.700 CB 1.727 11 residues pruned to eliminate duplicates Z: 19 34.210 2.153 1.026 0.679 1.000 0.722 CB 1.568 19 residues pruned to eliminate duplicates Z: 64 50.245 2.304 1.025 0.497 0.905 0.587 CB 1.505 64 residues pruned to eliminate duplicates Z: 15 35.502 2.114 1.085 0.936 0.929 0.500 CA 1.614 15 residues pruned to eliminate duplicates Z: 19 27.606 2.094 0.523 0.906 1.000 0.889 CA 1.451 19 residues pruned to eliminate duplicates Z: 19 11.164 1.896 0.447 0.365 0.889 0.722 CB 1.247 Z: 23 15.351 2.054 0.798 0.283 0.818 0.364 CB 1.384 23 residues pruned to eliminate duplicates Z: 23 22.003 2.070 0.895 0.574 0.864 0.818 CB 1.289 23 residues pruned to eliminate duplicates Z: 15 25.712 2.001 0.751 0.945 1.000 0.929 CB 1.357 15 residues pruned to eliminate duplicates Z: 46 49.765 2.210 0.947 0.574 0.956 0.622 CB 1.679 46 residues pruned to eliminate duplicates Z: 6 6.249 1.841 -0.235 0.828 1.000 1.000 CB 1.494 Z: 27 16.746 1.977 0.687 0.506 0.808 0.538 CB 1.212 27 residues pruned to eliminate duplicates Z: 77 52.578 2.190 0.975 0.477 0.908 0.605 CB 1.571 91 residues pruned to eliminate duplicates Z: 16 21.772 1.752 0.845 0.882 0.933 0.800 CA 1.348 17 residues pruned to eliminate duplicates Z: 16 21.380 1.996 0.648 0.883 1.000 0.600 CB 1.214 16 residues pruned to eliminate duplicates Z: 16 24.357 2.073 0.938 0.615 0.933 0.600 CB 1.505 16 residues pruned to eliminate duplicates Z: 9 13.833 2.003 0.927 0.491 0.875 0.500 CA 1.460 9 residues pruned to eliminate duplicates Z: 13 14.272 1.894 1.111 0.552 0.833 0.667 CA 1.176 13 residues pruned to eliminate duplicates Z: 16 20.936 1.938 0.696 0.892 0.933 0.800 CB 1.266 16 residues pruned to eliminate duplicates Z: 16 21.719 1.940 0.738 0.906 1.000 0.667 CB 1.182 16 residues pruned to eliminate duplicates Z: 11 23.966 2.101 0.947 0.813 0.800 0.600 CB 1.764 Z: 24 23.036 2.066 0.943 0.515 0.870 0.739 CB 1.355 24 residues pruned to eliminate duplicates Z: 15 21.979 1.811 0.704 0.921 1.000 0.857 CB 1.340 15 residues pruned to eliminate duplicates Z: 17 22.937 2.176 0.840 0.534 0.938 0.312 CB 1.477 16 residues pruned to eliminate duplicates Z: 13 19.815 2.000 1.056 0.669 0.917 0.667 CB 1.298 13 residues pruned to eliminate duplicates Z: 30 15.007 1.876 0.784 0.263 0.862 0.586 CB 1.266 30 residues pruned to eliminate duplicates Z: 23 22.296 2.006 0.672 0.684 0.909 0.773 CB 1.317 17 residues pruned to eliminate duplicates Z: 26 40.051 2.147 1.101 0.578 0.960 0.720 CB 1.715 26 residues pruned to eliminate duplicates Z: 26 14.680 1.855 0.638 0.351 0.880 0.480 CB 1.291 26 residues pruned to eliminate duplicates Z: 50 43.307 2.150 1.148 0.496 0.898 0.714 CB 1.498 50 residues pruned to eliminate duplicates Z: 18 23.874 2.204 0.773 0.578 0.941 0.706 CB 1.461 18 residues pruned to eliminate duplicates Z: 94 63.500 2.330 0.973 0.491 0.892 0.505 CB 1.620 94 residues pruned to eliminate duplicates Z: 29 37.039 2.106 1.011 0.652 0.929 0.714 CB 1.546 29 residues pruned to eliminate duplicates Z: 16 17.438 1.766 0.344 0.896 1.000 0.800 CB 1.359 16 residues pruned to eliminate duplicates Z: 29 28.883 2.025 0.935 0.608 0.929 0.643 CB 1.354 27 residues pruned to eliminate duplicates Z: 10 20.809 1.992 0.843 0.834 1.000 0.889 CA 1.416 9 residues pruned to eliminate duplicates Z: 26 9.848 1.794 0.493 0.231 0.840 0.400 CB 1.197 26 residues pruned to eliminate duplicates Z: 13 33.937 2.496 0.883 0.925 1.000 0.583 CB 1.463 13 residues pruned to eliminate duplicates Z: 7 6.063 1.684 0.701 0.507 0.667 0.500 O 1.287 Z: 47 34.456 2.046 1.077 0.477 0.891 0.587 CB 1.373 47 residues pruned to eliminate duplicates Z: 28 29.220 2.025 0.821 0.581 0.926 0.630 CB 1.524 29 residues pruned to eliminate duplicates Z: 17 18.174 1.844 0.416 0.910 1.000 1.000 CA 1.235 17 residues pruned to eliminate duplicates Z: 16 25.141 1.951 0.855 0.926 1.000 0.800 CB 1.258 16 residues pruned to eliminate duplicates Z: 29 33.318 2.013 0.953 0.593 0.964 0.679 CB 1.519 30 residues pruned to eliminate duplicates Z: 28 33.030 2.073 0.770 0.633 0.963 0.704 CB 1.588 28 residues pruned to eliminate duplicates Z: 14 15.962 1.983 0.773 0.631 0.846 0.769 CB 1.316 14 residues pruned to eliminate duplicates Z: 10 14.658 1.915 1.043 0.849 0.667 0.556 CA 1.389 10 residues pruned to eliminate duplicates Z: 14 19.178 2.013 0.613 0.676 0.923 0.538 CA 1.508 14 residues pruned to eliminate duplicates Z: 7 5.767 1.920 1.106 0.249 0.667 0.500 CA 1.167 7 residues pruned to eliminate duplicates Z: 22 29.726 2.118 0.860 0.692 0.952 0.762 CB 1.450 22 residues pruned to eliminate duplicates Z: 26 19.189 1.754 0.546 0.636 0.960 0.800 CB 1.298 26 residues pruned to eliminate duplicates Z: 11 19.100 2.097 0.727 0.806 0.900 0.800 CB 1.419 11 residues pruned to eliminate duplicates Z: 14 20.236 1.878 0.644 0.926 1.000 0.846 CB 1.275 14 residues pruned to eliminate duplicates Z: 7 6.505 1.800 0.462 0.414 0.833 0.833 CA 1.325 7 residues pruned to eliminate duplicates Z: 10 21.039 2.223 0.452 0.878 1.000 0.778 CA 1.576 10 residues pruned to eliminate duplicates Z: 83 54.947 2.309 1.057 0.436 0.878 0.634 CB 1.553 83 residues pruned to eliminate duplicates Z: 28 36.072 2.053 1.011 0.606 1.000 0.630 CB 1.520 28 residues pruned to eliminate duplicates Z: 13 17.009 1.896 0.706 0.754 1.000 0.667 CB 1.211 13 residues pruned to eliminate duplicates Z: 16 24.438 1.955 0.949 0.918 0.933 0.600 CB 1.252 16 residues pruned to eliminate duplicates Z: 20 30.120 2.254 0.938 0.544 1.000 0.737 CB 1.515 20 residues pruned to eliminate duplicates Z: 10 7.821 1.992 0.695 0.459 0.667 0.556 CB 1.208 10 residues pruned to eliminate duplicates Z: 7 6.093 1.559 0.219 0.731 1.000 1.000 CB 1.063 7 residues pruned to eliminate duplicates Z: 16 24.992 2.010 0.732 0.935 1.000 0.933 CB 1.292 16 residues pruned to eliminate duplicates Z: 13 19.010 1.985 0.823 0.758 0.917 0.667 CA 1.314 13 residues pruned to eliminate duplicates Z: 15 28.258 1.992 0.801 0.920 1.000 0.857 CA 1.482 15 residues pruned to eliminate duplicates Z: 6 9.853 1.629 0.769 0.826 1.000 0.800 CB 1.154 6 residues pruned to eliminate duplicates Z: 9 16.503 1.784 1.099 0.601 1.000 0.625 CA 1.415 9 residues pruned to eliminate duplicates Z: 9 8.789 1.708 0.934 0.580 1.000 0.750 CB 0.871 Z: 17 17.305 1.867 0.328 0.868 1.000 0.875 CA 1.276 17 residues pruned to eliminate duplicates Z: 15 29.991 1.984 1.120 0.865 0.929 0.571 CB 1.503 15 residues pruned to eliminate duplicates Z: 17 24.861 1.879 0.770 0.900 1.000 0.688 CA 1.334 17 residues pruned to eliminate duplicates Z: 30 30.258 2.123 0.759 0.570 0.931 0.690 CB 1.509 30 residues pruned to eliminate duplicates Z: 15 22.491 2.028 0.552 0.850 0.929 0.714 CA 1.524 15 residues pruned to eliminate duplicates Z: 91 70.263 2.315 1.079 0.546 0.900 0.567 CB 1.634 91 residues pruned to eliminate duplicates Z: 9 24.478 2.073 0.901 0.855 1.000 0.750 CB 1.620 9 residues pruned to eliminate duplicates Z: 13 7.424 1.846 0.388 0.559 0.917 0.667 CB 0.862 13 residues pruned to eliminate duplicates Z: 33 43.674 2.232 1.108 0.554 0.906 0.656 CB 1.718 33 residues pruned to eliminate duplicates Z: 11 20.270 1.923 0.785 0.815 0.900 0.700 CB 1.578 9 residues pruned to eliminate duplicates Z: 20 20.756 1.828 0.556 0.900 0.947 0.842 CB 1.263 17 residues pruned to eliminate duplicates Z: 8 8.497 1.753 1.010 0.525 0.857 0.571 CB 1.037 Z: 15 23.804 1.859 0.738 0.918 1.000 0.786 CB 1.389 15 residues pruned to eliminate duplicates Z: 87 68.713 2.347 0.984 0.556 0.907 0.651 CB 1.661 87 residues pruned to eliminate duplicates Z: 18 43.020 2.188 1.342 0.926 0.941 0.824 CB 1.517 18 residues pruned to eliminate duplicates Z: 34 30.113 1.974 0.817 0.604 0.909 0.697 CB 1.456 34 residues pruned to eliminate duplicates Z: 6 8.482 1.717 0.581 0.683 1.000 1.000 CA 1.181 6 residues pruned to eliminate duplicates Z: 12 20.752 2.037 0.645 0.792 1.000 0.727 CB 1.446 12 residues pruned to eliminate duplicates Z: 12 9.555 1.857 0.354 0.438 0.818 0.455 CB 1.493 5 residues pruned to eliminate duplicates Z: 16 25.740 1.860 1.138 0.879 0.933 0.267 CB 1.299 16 residues pruned to eliminate duplicates Z: 16 27.466 1.919 1.016 0.904 0.933 0.800 CA 1.399 16 residues pruned to eliminate duplicates Z: 15 22.656 1.853 0.713 0.899 1.000 0.714 CB 1.363 15 residues pruned to eliminate duplicates Z: 6 2.278 1.436 0.473 0.484 0.800 0.400 CB 0.612 Z: 29 23.692 1.987 0.792 0.570 0.893 0.643 CB 1.317 29 residues pruned to eliminate duplicates Z: 10 13.720 1.872 0.489 0.851 0.889 0.889 CA 1.367 10 residues pruned to eliminate duplicates Z: 30 29.846 2.100 0.970 0.581 0.897 0.793 CB 1.382 30 residues pruned to eliminate duplicates Z: 16 21.304 1.970 0.618 0.842 1.000 0.600 CB 1.286 16 residues pruned to eliminate duplicates Z: 15 23.445 1.824 0.805 0.921 1.000 0.786 CB 1.339 15 residues pruned to eliminate duplicates Z: 6 5.438 1.655 0.239 0.707 0.800 0.600 CA 1.229 7 residues pruned to eliminate duplicates Z: 15 12.870 1.700 0.541 0.660 0.857 0.500 CA 1.321 15 residues pruned to eliminate duplicates Z: 14 18.083 1.841 0.513 0.888 1.000 0.769 CB 1.298 14 residues pruned to eliminate duplicates Z: 14 10.749 2.033 0.804 0.366 0.769 0.385 CA 1.220 14 residues pruned to eliminate duplicates Z: 13 6.746 1.772 -0.032 0.459 0.833 0.417 CB 1.420 6 residues pruned to eliminate duplicates Z: 21 10.665 2.037 0.984 0.289 0.700 0.550 CB 1.069 21 residues pruned to eliminate duplicates Z: 14 22.455 1.825 0.751 0.934 1.000 0.846 CB 1.359 14 residues pruned to eliminate duplicates Z: 31 25.830 2.080 0.731 0.544 0.933 0.733 CB 1.344 31 residues pruned to eliminate duplicates Z: 14 28.877 2.112 1.059 0.940 1.000 0.462 CB 1.279 14 residues pruned to eliminate duplicates Z: 113 73.073 2.334 0.987 0.495 0.929 0.616 CB 1.612 113 residues pruned to eliminate duplicates Z: 7 3.384 1.521 0.446 0.539 0.833 0.667 N 0.725 Z: 15 23.585 1.792 0.917 0.879 1.000 0.714 CB 1.330 15 residues pruned to eliminate duplicates Z: 12 17.587 2.006 0.654 0.778 0.909 0.727 CB 1.375 12 residues pruned to eliminate duplicates Z: 16 21.761 1.953 0.993 0.903 0.867 0.467 CB 1.187 16 residues pruned to eliminate duplicates Z: 17 17.375 1.849 0.492 0.844 1.000 0.750 CB 1.172 17 residues pruned to eliminate duplicates Z: 6 5.090 1.694 0.441 0.359 0.800 0.400 N 1.357 Z: 11 20.024 2.053 0.736 0.848 0.900 0.700 CB 1.464 11 residues pruned to eliminate duplicates Z: 28 25.463 2.202 1.247 0.309 0.815 0.593 CB 1.503 28 residues pruned to eliminate duplicates Z: 16 29.196 1.840 0.970 0.897 1.000 0.667 CB 1.489 16 residues pruned to eliminate duplicates Z: 8 4.247 1.643 -0.108 0.599 1.000 0.714 CB 0.996 Z: 13 19.067 1.832 0.875 0.905 0.833 0.750 CB 1.368 13 residues pruned to eliminate duplicates Z: 20 27.581 2.287 1.120 0.516 0.842 0.789 CB 1.526 20 residues pruned to eliminate duplicates Z: 14 34.809 2.184 1.096 0.926 1.000 0.769 CB 1.479 14 residues pruned to eliminate duplicates Z: 32 41.886 2.157 1.018 0.565 0.968 0.613 CB 1.677 32 residues pruned to eliminate duplicates Z: 15 21.876 1.991 0.616 0.933 0.929 0.786 CB 1.366 15 residues pruned to eliminate duplicates Z: 12 16.771 1.784 0.751 0.774 0.909 0.727 CA 1.397 12 residues pruned to eliminate duplicates Z: 70 36.121 1.926 0.642 0.527 0.986 0.710 CB 1.359 79 residues pruned to eliminate duplicates Z: 14 15.583 1.952 0.563 0.628 0.923 0.462 CB 1.360 14 residues pruned to eliminate duplicates Z: 7 22.687 2.174 1.057 0.681 1.000 0.667 CA 1.754 7 residues pruned to eliminate duplicates Z: 13 14.963 1.957 0.337 0.544 1.000 0.750 CB 1.581 13 residues pruned to eliminate duplicates Z: 86 69.830 2.341 1.102 0.527 0.918 0.588 CB 1.634 86 residues pruned to eliminate duplicates Z: 29 29.628 2.064 0.777 0.587 0.929 0.643 CB 1.513 29 residues pruned to eliminate duplicates Z: 9 21.436 2.059 1.075 0.747 0.875 0.750 CB 1.625 9 residues pruned to eliminate duplicates Z: 8 9.396 1.705 0.594 0.838 0.857 0.571 CB 1.140 8 residues pruned to eliminate duplicates Z: 14 22.509 1.827 0.712 0.936 1.000 0.846 CB 1.389 14 residues pruned to eliminate duplicates Z: 7 2.843 1.676 0.540 0.192 0.667 0.500 CB 0.976 Z: 8 13.873 2.002 0.967 0.578 0.857 0.571 CB 1.441 8 residues pruned to eliminate duplicates Z: 9 28.264 2.121 0.999 0.914 1.000 0.875 CB 1.667 11 residues pruned to eliminate duplicates Z: 17 15.367 1.939 1.011 0.411 0.750 0.625 CB 1.442 17 residues pruned to eliminate duplicates Z: 43 49.712 2.378 0.952 0.584 0.881 0.619 CB 1.730 43 residues pruned to eliminate duplicates Z: 12 23.330 1.998 1.011 0.638 1.000 0.727 CA 1.538 12 residues pruned to eliminate duplicates Z: 24 50.149 2.513 1.126 0.677 1.000 0.565 CB 1.663 54 residues pruned to eliminate duplicates Z: 54 56.360 2.206 0.960 0.608 0.981 0.679 CB 1.647 54 residues pruned to eliminate duplicates Z: 16 14.591 1.727 0.283 0.837 1.000 0.867 CB 1.272 16 residues pruned to eliminate duplicates Z: 14 13.785 2.000 1.297 0.254 0.769 0.462 CA 1.435 14 residues pruned to eliminate duplicates Z: 8 8.949 2.063 0.785 0.402 0.857 0.714 CB 1.188 Z: 23 31.563 1.972 1.037 0.680 0.955 0.727 CB 1.488 23 residues pruned to eliminate duplicates Z: 21 23.267 2.125 0.891 0.568 0.950 0.700 CB 1.276 21 residues pruned to eliminate duplicates Z: 9 6.455 1.582 0.748 0.644 0.750 0.625 CA 0.962 9 residues pruned to eliminate duplicates Z: 38 51.212 2.319 1.089 0.554 0.946 0.622 CB 1.744 38 residues pruned to eliminate duplicates Z: 8 12.520 1.787 0.653 0.651 1.000 0.714 N 1.392 8 residues pruned to eliminate duplicates Z: 18 13.159 1.930 0.291 0.667 0.882 0.882 CB 1.244 10 residues pruned to eliminate duplicates Z: 8 2.272 1.511 -0.104 0.574 0.857 0.286 CB 0.689 Z: 8 15.200 1.700 1.051 0.801 1.000 0.714 CB 1.266 8 residues pruned to eliminate duplicates Z: 22 9.234 1.768 0.284 0.407 0.857 0.476 CB 1.142 21 residues pruned to eliminate duplicates Z: 14 19.125 1.820 0.662 0.896 1.000 0.692 CB 1.256 14 residues pruned to eliminate duplicates Z: 30 23.421 1.791 0.914 0.569 0.931 0.483 CB 1.275 30 residues pruned to eliminate duplicates Z: 8 2.994 1.883 0.535 0.279 0.571 0.429 CB 0.880 8 residues pruned to eliminate duplicates Z: 30 16.388 1.891 0.669 0.284 0.897 0.483 CB 1.371 30 residues pruned to eliminate duplicates Z: 65 31.229 1.950 0.836 0.477 0.875 0.625 CB 1.276 66 residues pruned to eliminate duplicates Z: 6 4.992 1.841 0.358 0.631 0.800 0.200 CB 0.987 6 residues pruned to eliminate duplicates Z: 8 4.137 1.733 0.031 0.359 0.857 0.429 CB 1.189 Z: 7 3.853 1.734 -0.217 0.489 1.000 0.667 CB 1.171 7 residues pruned to eliminate duplicates Z: 9 12.297 1.757 0.943 0.518 0.875 0.625 CB 1.430 9 residues pruned to eliminate duplicates Z: 6 2.681 1.361 0.742 0.331 0.600 0.400 C 1.014 Z: 15 24.359 1.837 0.895 0.935 1.000 0.857 CB 1.304 15 residues pruned to eliminate duplicates Z: 14 11.782 2.073 1.010 0.249 0.923 0.538 CB 1.135 14 residues pruned to eliminate duplicates Z: 17 6.125 1.820 0.018 0.465 0.750 0.562 CB 1.143 17 residues pruned to eliminate duplicates Z: 28 35.151 1.974 1.055 0.607 0.963 0.556 CB 1.563 28 residues pruned to eliminate duplicates Z: 7 3.795 1.950 -0.014 0.343 0.833 0.333 CB 1.147 7 residues pruned to eliminate duplicates Z: 11 20.273 2.137 0.585 0.793 1.000 0.800 CB 1.465 11 residues pruned to eliminate duplicates Z: 8 8.568 1.704 0.557 0.580 0.857 0.857 CB 1.318 8 residues pruned to eliminate duplicates Z: 14 29.128 2.105 0.824 0.914 1.000 0.846 CA 1.488 14 residues pruned to eliminate duplicates Z: 11 7.378 1.961 -0.100 0.575 0.900 0.600 CB 1.368 11 residues pruned to eliminate duplicates Z: 12 13.779 1.805 0.814 0.860 0.909 0.455 CB 1.027 12 residues pruned to eliminate duplicates Z: 21 26.712 2.000 0.907 0.646 0.900 0.500 CB 1.518 21 residues pruned to eliminate duplicates Z: 11 12.907 1.988 0.700 0.546 0.800 0.600 CB 1.443 11 residues pruned to eliminate duplicates Z: 17 16.331 1.892 0.201 0.888 1.000 0.750 CB 1.295 17 residues pruned to eliminate duplicates Z: 15 21.976 1.805 0.855 0.889 1.000 0.857 CB 1.263 15 residues pruned to eliminate duplicates Z: 12 13.345 2.020 0.557 0.673 0.727 0.455 CB 1.499 12 residues pruned to eliminate duplicates Z: 7 9.056 1.790 0.547 0.739 1.000 0.833 CB 1.078 8 residues pruned to eliminate duplicates Z: 11 9.858 1.725 1.085 0.477 0.900 0.500 CB 0.986 Z: 10 8.761 1.868 0.955 0.252 0.889 0.778 CB 1.196 10 residues pruned to eliminate duplicates Z: 12 16.626 1.954 0.796 0.570 1.000 0.545 CB 1.335 12 residues pruned to eliminate duplicates Z: 32 30.472 2.110 0.897 0.538 0.903 0.645 CB 1.459 32 residues pruned to eliminate duplicates Z: 20 15.518 1.903 0.535 0.502 0.895 0.526 CB 1.360 15 residues pruned to eliminate duplicates Z: 13 22.905 2.015 0.689 0.801 1.000 0.750 CB 1.492 13 residues pruned to eliminate duplicates Z: 15 37.043 2.068 1.061 0.935 1.000 0.571 CB 1.619 15 residues pruned to eliminate duplicates Z: 18 25.985 2.078 0.878 0.592 1.000 0.824 CB 1.479 27 residues pruned to eliminate duplicates Z: 7 7.478 1.969 1.079 0.442 0.667 0.500 CA 1.187 7 residues pruned to eliminate duplicates Z: 6 4.367 1.667 0.572 0.534 0.800 0.600 CB 0.900 Z: 20 12.930 1.844 0.484 0.502 0.789 0.526 CB 1.370 20 residues pruned to eliminate duplicates Z: 14 5.062 1.748 -0.022 0.508 0.692 0.462 CB 1.178 11 residues pruned to eliminate duplicates Z: 12 7.635 1.897 0.587 0.244 0.727 0.273 CB 1.413 12 residues pruned to eliminate duplicates Z: 16 9.579 1.692 0.821 0.320 0.867 0.533 CB 1.129 16 residues pruned to eliminate duplicates Z: 18 32.976 2.272 1.134 0.581 0.941 0.765 CB 1.622 18 residues pruned to eliminate duplicates Z: 14 22.843 2.035 0.718 0.743 0.923 0.615 CA 1.579 14 residues pruned to eliminate duplicates Z: 10 8.585 1.827 0.948 0.444 1.000 0.667 CB 0.852 Z: 8 13.576 2.184 1.179 0.384 0.857 0.714 CA 1.424 8 residues pruned to eliminate duplicates Z: 9 10.209 1.908 0.692 0.383 0.875 0.750 CB 1.446 9 residues pruned to eliminate duplicates Z: 6 2.085 1.617 0.482 0.294 0.600 0.400 N 0.816 Z: 67 62.416 2.286 1.095 0.585 0.939 0.652 CB 1.574 67 residues pruned to eliminate duplicates Z: 11 15.561 2.053 0.520 0.618 0.900 0.800 CB 1.567 11 residues pruned to eliminate duplicates Z: 8 7.597 1.821 0.628 0.411 0.857 0.714 CB 1.241 8 residues pruned to eliminate duplicates Z: 29 47.493 2.405 1.035 0.599 1.000 0.679 CB 1.668 25 residues pruned to eliminate duplicates Z: 28 37.047 2.070 0.756 0.644 1.000 0.778 CB 1.715 28 residues pruned to eliminate duplicates Z: 68 52.161 2.180 1.109 0.559 0.910 0.507 CB 1.438 68 residues pruned to eliminate duplicates Z: 10 4.054 1.530 0.390 0.336 0.889 0.444 CB 0.855 Z: 21 12.541 1.706 0.638 0.459 0.900 0.450 CB 1.163 21 residues pruned to eliminate duplicates 6 0.137 1.271 0.216 0.291 0.800 0.600 CB 0.063 ? Z: 6 4.853 1.699 0.282 0.444 0.800 0.600 N 1.319 Z: 8 8.517 1.489 0.611 0.762 1.000 1.000 CB 1.064 Z: 13 23.473 2.006 0.910 0.763 0.917 0.583 CA 1.526 13 residues pruned to eliminate duplicates Z: 13 14.097 1.819 0.752 0.724 0.917 0.667 CB 1.138 13 residues pruned to eliminate duplicates 394 residues left after pruning, divided into chains as follows: A: 13 B: 55 C: 127 D: 170 E: 13 F: 16 CC for partial structure against native data = 38.73 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.596, Connect. = 0.714 for dens.mod. cycle 1 = 0.300, Contrast = 0.704, Connect. = 0.749 for dens.mod. cycle 2 = 0.300, Contrast = 0.860, Connect. = 0.779 for dens.mod. cycle 3 = 0.300, Contrast = 0.889, Connect. = 0.782 for dens.mod. cycle 4 = 0.300, Contrast = 0.912, Connect. = 0.784 for dens.mod. cycle 5 = 0.300, Contrast = 0.920, Connect. = 0.785 for dens.mod. cycle 6 = 0.300, Contrast = 0.928, Connect. = 0.786 for dens.mod. cycle 7 = 0.300, Contrast = 0.930, Connect. = 0.787 for dens.mod. cycle 8 = 0.300, Contrast = 0.933, Connect. = 0.788 for dens.mod. cycle 9 = 0.300, Contrast = 0.932, Connect. = 0.788 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1985 peaks > 0.5 sigma used to seed fragment search Space for about 710 unique residues taking solvent into account 452 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 34.715 2.471 0.682 0.939 1.000 1.000 CA 1.609 B: 15 35.748 2.442 0.847 0.870 0.929 0.857 CB 1.665 13 residues pruned to eliminate duplicates C: 14 41.391 2.624 0.853 0.937 1.000 0.769 CA 1.644 15 residues pruned to eliminate duplicates D: 53 44.580 2.326 0.859 0.513 0.827 0.519 CB 1.706 E: 9 25.047 2.386 0.778 0.820 0.875 0.750 CA 1.807 F: 12 40.470 2.651 0.773 0.919 1.000 0.636 CA 1.829 12 residues pruned to eliminate duplicates G: 15 41.228 2.418 1.135 0.928 0.929 0.786 CA 1.610 14 residues pruned to eliminate duplicates H: 17 33.310 2.361 0.724 0.910 0.938 0.812 CB 1.548 17 residues pruned to eliminate duplicates I: 87 67.244 2.365 0.990 0.544 0.895 0.581 CB 1.648 53 residues pruned to eliminate duplicates J: 62 58.072 2.419 0.941 0.479 0.934 0.607 CB 1.730 62 residues pruned to eliminate duplicates K: 56 50.252 2.387 1.020 0.492 0.873 0.509 CB 1.624 52 residues pruned to eliminate duplicates L: 15 27.511 2.031 0.946 0.729 0.929 0.786 CB 1.630 M: 21 18.564 1.960 0.738 0.541 0.850 0.700 CB 1.376 13 residues pruned to eliminate duplicates N: 17 34.787 2.322 0.705 0.901 0.938 0.812 CB 1.673 17 residues pruned to eliminate duplicates O: 70 51.836 2.415 0.765 0.446 0.913 0.652 CB 1.696 47 residues pruned to eliminate duplicates P: 17 40.476 2.367 1.144 0.892 0.938 0.562 CB 1.528 17 residues pruned to eliminate duplicates Q: 11 22.889 2.063 0.847 0.845 1.000 0.600 CA 1.413 10 residues pruned to eliminate duplicates R: 15 34.286 2.424 0.888 0.927 1.000 0.857 CA 1.402 15 residues pruned to eliminate duplicates S: 11 19.887 2.086 0.769 0.733 0.900 0.800 CB 1.536 10 residues pruned to eliminate duplicates T: 15 28.738 2.124 0.625 0.928 1.000 0.786 CA 1.559 U: 16 36.761 2.436 0.731 0.931 0.933 0.800 CA 1.685 16 residues pruned to eliminate duplicates V: 32 27.214 2.133 0.637 0.539 0.903 0.710 CB 1.492 W: 15 28.579 2.133 0.664 0.892 1.000 0.786 CA 1.545 15 residues pruned to eliminate duplicates X: 17 13.607 1.598 0.666 0.708 0.812 0.625 CA 1.302 Y: 15 25.911 2.154 0.528 0.925 1.000 1.000 CA 1.477 15 residues pruned to eliminate duplicates Z: 29 48.797 2.467 1.044 0.636 0.929 0.571 CB 1.733 16 residues pruned to eliminate duplicates Z: 14 50.748 2.606 1.267 0.897 1.000 0.615 CA 1.705 14 residues pruned to eliminate duplicates Z: 18 43.090 2.291 1.304 0.877 0.941 0.471 CB 1.528 18 residues pruned to eliminate duplicates Z: 45 46.978 2.297 1.073 0.496 0.909 0.636 CB 1.644 45 residues pruned to eliminate duplicates Z: 15 28.301 2.010 0.760 0.794 1.000 0.714 CA 1.652 15 residues pruned to eliminate duplicates Z: 14 50.996 2.492 1.462 0.896 0.923 0.308 CA 1.789 14 residues pruned to eliminate duplicates Z: 14 51.012 2.620 1.233 0.929 0.923 0.615 CA 1.833 14 residues pruned to eliminate duplicates Z: 18 34.071 2.226 0.716 0.919 0.941 0.941 CB 1.620 18 residues pruned to eliminate duplicates Z: 14 37.924 2.411 0.913 0.873 1.000 0.692 CA 1.661 14 residues pruned to eliminate duplicates Z: 10 27.742 2.264 0.667 0.833 1.000 0.667 CA 1.838 11 residues pruned to eliminate duplicates Z: 28 47.753 2.470 1.084 0.636 0.889 0.481 CB 1.768 28 residues pruned to eliminate duplicates Z: 9 24.368 2.120 0.805 0.880 1.000 0.750 CA 1.632 10 residues pruned to eliminate duplicates Z: 17 37.152 2.343 0.980 0.900 0.938 0.750 CB 1.525 17 residues pruned to eliminate duplicates Z: 30 29.638 2.187 0.657 0.599 0.931 0.690 CB 1.484 32 residues pruned to eliminate duplicates Z: 58 46.235 2.353 0.969 0.498 0.842 0.579 CB 1.573 58 residues pruned to eliminate duplicates Z: 15 37.164 2.436 0.841 0.920 1.000 0.714 CA 1.560 19 residues pruned to eliminate duplicates Z: 22 27.197 2.222 0.936 0.596 0.857 0.762 CB 1.469 22 residues pruned to eliminate duplicates Z: 14 23.484 2.016 0.617 0.788 1.000 0.769 CA 1.552 14 residues pruned to eliminate duplicates Z: 17 14.425 1.598 0.716 0.707 0.875 0.500 CB 1.246 16 residues pruned to eliminate duplicates Z: 12 22.916 2.119 0.620 0.775 1.000 0.636 CA 1.579 Z: 14 41.014 2.602 1.004 0.930 1.000 0.846 CA 1.525 14 residues pruned to eliminate duplicates Z: 31 52.764 2.353 1.152 0.599 0.967 0.733 CA 1.792 31 residues pruned to eliminate duplicates Z: 19 40.003 2.227 0.865 0.873 1.000 0.611 CB 1.654 19 residues pruned to eliminate duplicates Z: 31 47.832 2.392 1.004 0.552 0.967 0.500 CB 1.791 32 residues pruned to eliminate duplicates Z: 64 53.601 2.356 0.997 0.463 0.889 0.667 CB 1.676 64 residues pruned to eliminate duplicates Z: 17 31.047 2.287 0.621 0.888 0.938 0.875 CB 1.609 17 residues pruned to eliminate duplicates Z: 11 20.775 1.976 1.160 0.758 0.800 0.600 CA 1.530 10 residues pruned to eliminate duplicates Z: 9 21.814 2.216 0.448 0.838 1.000 0.750 CA 1.797 10 residues pruned to eliminate duplicates Z: 18 28.696 2.318 0.516 0.826 0.882 0.824 CB 1.693 18 residues pruned to eliminate duplicates Z: 15 23.671 2.077 0.561 0.861 0.929 0.786 CA 1.544 15 residues pruned to eliminate duplicates Z: 6 7.217 2.060 0.352 0.703 0.800 0.400 CA 1.204 6 residues pruned to eliminate duplicates Z: 22 28.956 2.223 0.977 0.526 0.857 0.714 CB 1.635 22 residues pruned to eliminate duplicates Z: 13 24.111 2.211 0.835 0.654 0.833 0.833 CA 1.783 8 residues pruned to eliminate duplicates Z: 29 36.866 2.155 0.853 0.608 0.964 0.571 CB 1.633 12 residues pruned to eliminate duplicates Z: 83 53.463 2.381 0.780 0.460 0.878 0.610 CB 1.652 83 residues pruned to eliminate duplicates Z: 86 77.194 2.424 1.102 0.557 0.929 0.624 CB 1.673 85 residues pruned to eliminate duplicates Z: 14 22.746 2.057 0.671 0.790 0.923 0.615 CA 1.542 14 residues pruned to eliminate duplicates Z: 28 45.253 2.184 1.035 0.649 1.000 0.667 CA 1.706 29 residues pruned to eliminate duplicates Z: 89 67.457 2.364 0.984 0.530 0.909 0.648 CB 1.638 89 residues pruned to eliminate duplicates Z: 13 25.255 2.133 0.691 0.767 1.000 0.583 CB 1.595 13 residues pruned to eliminate duplicates Z: 13 36.388 2.354 0.804 0.948 1.000 0.833 CB 1.709 14 residues pruned to eliminate duplicates Z: 14 24.474 2.067 0.611 0.794 1.000 0.615 CA 1.575 14 residues pruned to eliminate duplicates Z: 7 10.045 2.251 -0.080 0.774 0.833 0.500 CB 1.867 Z: 13 24.926 2.211 0.614 0.753 1.000 0.583 CA 1.610 13 residues pruned to eliminate duplicates Z: 62 60.581 2.279 0.917 0.572 0.967 0.754 CB 1.713 92 residues pruned to eliminate duplicates Z: 91 72.981 2.399 0.954 0.531 0.900 0.578 CB 1.768 91 residues pruned to eliminate duplicates Z: 11 17.967 2.137 0.383 0.829 1.000 0.800 CB 1.446 11 residues pruned to eliminate duplicates Z: 18 29.475 2.274 0.528 0.867 0.941 0.941 CB 1.599 18 residues pruned to eliminate duplicates Z: 6 6.160 1.885 0.437 0.423 0.800 0.600 CB 1.378 Z: 28 27.632 2.013 0.810 0.525 0.963 0.630 CB 1.478 28 residues pruned to eliminate duplicates Z: 16 29.269 2.393 0.510 0.891 0.933 0.800 CA 1.611 16 residues pruned to eliminate duplicates Z: 6 9.583 1.829 0.679 0.775 0.800 0.400 CA 1.368 6 residues pruned to eliminate duplicates Z: 7 5.987 1.521 0.220 0.674 0.833 0.667 CA 1.346 7 residues pruned to eliminate duplicates Z: 18 32.317 2.227 0.754 0.672 1.000 0.765 CB 1.712 18 residues pruned to eliminate duplicates Z: 10 23.470 1.951 1.050 0.890 0.889 0.778 CA 1.583 17 residues pruned to eliminate duplicates Z: 8 16.157 1.984 0.730 0.832 0.857 0.714 CA 1.559 8 residues pruned to eliminate duplicates Z: 17 28.607 2.382 0.369 0.892 0.938 0.875 CA 1.681 17 residues pruned to eliminate duplicates Z: 16 39.208 2.443 0.692 0.934 1.000 0.867 CA 1.708 16 residues pruned to eliminate duplicates Z: 6 9.099 1.690 0.524 0.751 1.000 0.600 CA 1.263 6 residues pruned to eliminate duplicates Z: 63 42.236 2.140 1.034 0.450 0.903 0.581 CB 1.437 41 residues pruned to eliminate duplicates Z: 17 28.459 1.915 0.920 0.893 1.000 0.750 CA 1.390 17 residues pruned to eliminate duplicates Z: 11 17.023 2.324 0.621 0.494 0.800 0.600 CB 1.796 11 residues pruned to eliminate duplicates Z: 19 12.937 2.090 0.448 0.286 0.889 0.444 CB 1.442 19 residues pruned to eliminate duplicates Z: 17 28.166 2.317 0.385 0.906 0.938 0.875 CB 1.664 17 residues pruned to eliminate duplicates Z: 15 52.901 2.515 1.298 0.936 0.929 0.714 CB 1.835 15 residues pruned to eliminate duplicates Z: 11 7.368 1.864 0.196 0.341 0.900 0.500 CB 1.381 Z: 19 18.627 2.069 0.198 0.877 0.944 0.833 CA 1.362 19 residues pruned to eliminate duplicates Z: 27 27.133 2.020 0.770 0.571 1.000 0.769 CB 1.390 31 residues pruned to eliminate duplicates Z: 7 12.836 2.266 0.704 0.510 1.000 0.667 CB 1.343 7 residues pruned to eliminate duplicates Z: 9 29.361 2.397 0.696 0.875 1.000 0.625 CB 1.857 9 residues pruned to eliminate duplicates Z: 13 19.986 2.016 0.612 0.743 0.917 0.583 CB 1.558 13 residues pruned to eliminate duplicates Z: 17 49.384 2.259 1.373 0.903 1.000 0.562 CB 1.642 17 residues pruned to eliminate duplicates Z: 10 17.977 2.222 0.520 0.822 0.889 0.556 CA 1.510 10 residues pruned to eliminate duplicates Z: 16 28.963 1.975 0.880 0.915 1.000 0.933 CA 1.423 16 residues pruned to eliminate duplicates Z: 34 40.156 2.192 0.952 0.540 0.939 0.636 CB 1.673 34 residues pruned to eliminate duplicates Z: 19 23.754 2.135 0.376 0.902 1.000 0.889 CA 1.359 19 residues pruned to eliminate duplicates Z: 15 23.011 2.108 0.775 0.593 1.000 0.571 CB 1.503 Z: 15 32.225 2.151 0.929 0.910 0.929 0.643 CB 1.585 15 residues pruned to eliminate duplicates Z: 11 6.887 1.868 0.292 0.559 0.900 0.700 CB 0.947 Z: 29 37.385 2.186 0.864 0.644 0.929 0.607 CB 1.632 14 residues pruned to eliminate duplicates Z: 15 26.995 2.079 0.757 0.924 1.000 0.714 CB 1.386 Z: 15 31.728 2.109 0.774 0.921 1.000 0.786 CA 1.596 15 residues pruned to eliminate duplicates Z: 31 29.632 2.066 0.710 0.598 0.900 0.667 CB 1.550 30 residues pruned to eliminate duplicates Z: 16 24.093 2.014 0.452 0.929 1.000 0.933 CA 1.488 16 residues pruned to eliminate duplicates Z: 132 79.015 2.295 0.917 0.528 0.931 0.679 CB 1.639 132 residues pruned to eliminate duplicates Z: 14 18.547 1.941 0.558 0.820 1.000 0.692 CA 1.288 14 residues pruned to eliminate duplicates Z: 9 19.688 2.179 1.509 0.613 0.750 0.625 CB 1.525 9 residues pruned to eliminate duplicates Z: 16 21.204 2.051 0.540 0.925 0.867 0.733 CB 1.403 16 residues pruned to eliminate duplicates Z: 14 22.037 2.083 0.576 0.788 1.000 0.615 CA 1.445 14 residues pruned to eliminate duplicates Z: 30 38.502 2.096 0.979 0.613 0.966 0.690 CB 1.603 30 residues pruned to eliminate duplicates Z: 28 34.406 2.143 0.820 0.625 0.963 0.704 CB 1.567 28 residues pruned to eliminate duplicates Z: 11 21.401 2.062 1.011 0.707 1.000 0.800 CB 1.352 11 residues pruned to eliminate duplicates Z: 17 26.565 2.009 0.779 0.916 0.938 0.750 CB 1.399 15 residues pruned to eliminate duplicates Z: 36 29.768 2.033 0.659 0.621 0.971 0.743 CB 1.370 17 residues pruned to eliminate duplicates Z: 16 26.818 1.889 0.771 0.890 1.000 1.000 CA 1.489 16 residues pruned to eliminate duplicates Z: 28 36.636 2.156 0.865 0.621 0.926 0.593 CB 1.690 28 residues pruned to eliminate duplicates Z: 17 19.266 1.829 0.796 0.574 1.000 0.500 CA 1.366 17 residues pruned to eliminate duplicates Z: 19 38.914 2.120 1.108 0.771 1.000 0.889 CB 1.615 19 residues pruned to eliminate duplicates Z: 37 41.090 2.250 0.871 0.502 0.917 0.639 CB 1.770 37 residues pruned to eliminate duplicates Z: 16 29.625 2.451 1.099 0.531 0.867 0.600 CB 1.664 16 residues pruned to eliminate duplicates Z: 23 19.482 2.169 0.823 0.282 0.864 0.545 CB 1.556 23 residues pruned to eliminate duplicates Z: 8 24.726 2.324 0.738 0.843 1.000 0.714 CA 1.723 8 residues pruned to eliminate duplicates Z: 15 28.387 1.945 0.837 0.887 1.000 0.786 CB 1.531 15 residues pruned to eliminate duplicates Z: 113 76.251 2.399 1.001 0.492 0.893 0.625 CB 1.695 113 residues pruned to eliminate duplicates Z: 12 18.834 2.036 0.839 0.632 0.909 0.727 CB 1.474 Z: 7 9.234 2.000 1.019 0.340 0.667 0.500 CB 1.668 6 residues pruned to eliminate duplicates Z: 113 72.883 2.399 0.891 0.482 0.920 0.616 CB 1.682 113 residues pruned to eliminate duplicates Z: 14 32.700 2.258 1.113 0.895 0.923 0.538 CB 1.476 14 residues pruned to eliminate duplicates Z: 42 53.680 2.245 1.018 0.587 0.976 0.707 CA 1.745 42 residues pruned to eliminate duplicates Z: 16 24.764 1.882 0.681 0.941 1.000 1.000 CA 1.402 16 residues pruned to eliminate duplicates Z: 14 19.219 1.945 0.731 0.814 0.923 0.692 CA 1.305 14 residues pruned to eliminate duplicates Z: 31 53.325 2.350 1.153 0.585 0.967 0.667 CA 1.834 31 residues pruned to eliminate duplicates Z: 32 37.097 2.250 0.965 0.551 0.871 0.452 CB 1.647 28 residues pruned to eliminate duplicates Z: 15 38.709 2.185 1.064 0.926 1.000 0.714 CA 1.608 20 residues pruned to eliminate duplicates Z: 25 23.959 2.304 0.764 0.314 0.917 0.625 CB 1.613 25 residues pruned to eliminate duplicates Z: 10 17.259 1.893 0.489 0.855 1.000 0.778 CA 1.507 9 residues pruned to eliminate duplicates Z: 13 36.394 2.560 0.723 0.914 1.000 0.917 CA 1.685 13 residues pruned to eliminate duplicates Z: 17 26.343 2.267 0.377 0.880 1.000 0.875 CA 1.529 17 residues pruned to eliminate duplicates Z: 24 29.577 2.051 0.875 0.589 0.913 0.652 CB 1.613 24 residues pruned to eliminate duplicates Z: 18 20.820 1.855 0.504 0.868 1.000 0.941 CB 1.323 18 residues pruned to eliminate duplicates Z: 15 35.250 1.994 1.130 0.926 1.000 0.929 CB 1.556 15 residues pruned to eliminate duplicates Z: 24 18.036 2.086 0.388 0.599 0.913 0.652 CB 1.294 12 residues pruned to eliminate duplicates Z: 25 46.033 2.353 1.169 0.617 0.958 0.417 CB 1.720 25 residues pruned to eliminate duplicates Z: 24 15.293 1.949 0.635 0.400 0.870 0.652 CB 1.278 21 residues pruned to eliminate duplicates Z: 9 26.289 2.339 0.676 0.857 1.000 0.750 CA 1.747 9 residues pruned to eliminate duplicates Z: 12 15.134 2.072 0.676 0.692 0.909 0.818 CB 1.213 15 residues pruned to eliminate duplicates Z: 15 17.938 1.956 0.382 0.731 1.000 0.857 CA 1.440 15 residues pruned to eliminate duplicates Z: 7 13.814 1.823 0.608 0.805 1.000 0.333 CA 1.474 7 residues pruned to eliminate duplicates Z: 43 46.000 2.209 0.853 0.574 0.952 0.643 CB 1.695 43 residues pruned to eliminate duplicates Z: 14 19.869 1.926 0.553 0.944 1.000 0.923 CB 1.276 Z: 62 57.854 2.249 0.953 0.585 0.934 0.721 CB 1.664 62 residues pruned to eliminate duplicates Z: 28 41.771 2.184 0.852 0.640 1.000 0.704 CB 1.744 28 residues pruned to eliminate duplicates Z: 88 73.521 2.419 1.006 0.537 0.920 0.609 CB 1.704 89 residues pruned to eliminate duplicates Z: 7 4.470 1.755 -0.070 0.588 0.833 0.667 N 1.233 Z: 12 18.182 2.055 0.644 0.806 0.909 0.818 CB 1.367 12 residues pruned to eliminate duplicates Z: 50 27.477 1.908 0.712 0.514 0.939 0.612 CB 1.262 25 residues pruned to eliminate duplicates Z: 16 20.710 2.197 0.669 0.533 0.867 0.600 CB 1.629 17 residues pruned to eliminate duplicates Z: 9 6.279 1.801 0.905 0.488 0.750 0.375 CB 0.873 Z: 11 23.188 2.119 0.715 0.783 1.000 0.700 CB 1.572 11 residues pruned to eliminate duplicates Z: 28 33.850 2.167 0.723 0.650 0.926 0.556 CA 1.639 24 residues pruned to eliminate duplicates Z: 16 21.264 1.875 0.854 0.812 0.933 0.600 CA 1.291 16 residues pruned to eliminate duplicates Z: 13 13.664 1.879 0.172 0.931 1.000 1.000 CB 1.251 13 residues pruned to eliminate duplicates Z: 10 22.309 2.109 0.863 0.838 0.889 0.667 CB 1.591 10 residues pruned to eliminate duplicates Z: 11 22.386 2.134 0.729 0.807 0.900 0.500 CA 1.632 10 residues pruned to eliminate duplicates Z: 22 22.538 1.858 0.789 0.638 0.952 0.619 CB 1.365 22 residues pruned to eliminate duplicates Z: 15 7.199 1.922 0.344 0.357 0.857 0.500 CB 1.014 15 residues pruned to eliminate duplicates Z: 28 24.467 2.040 0.523 0.574 0.926 0.667 CA 1.524 28 residues pruned to eliminate duplicates Z: 62 55.282 2.213 0.957 0.509 0.951 0.639 CB 1.704 91 residues pruned to eliminate duplicates Z: 21 13.832 1.871 0.707 0.521 0.800 0.600 CB 1.186 21 residues pruned to eliminate duplicates Z: 18 24.911 1.961 0.559 0.876 1.000 0.706 CB 1.436 18 residues pruned to eliminate duplicates Z: 47 36.706 2.112 0.913 0.571 0.891 0.652 CB 1.403 44 residues pruned to eliminate duplicates Z: 10 5.483 1.639 0.255 0.393 1.000 0.444 CA 0.995 10 residues pruned to eliminate duplicates Z: 17 19.233 1.987 0.243 0.921 1.000 0.938 CA 1.370 17 residues pruned to eliminate duplicates Z: 55 51.829 2.158 0.959 0.609 0.981 0.685 CB 1.534 23 residues pruned to eliminate duplicates Z: 55 50.274 2.257 0.851 0.592 0.944 0.593 CB 1.588 55 residues pruned to eliminate duplicates Z: 16 22.776 2.064 0.636 0.881 0.867 0.533 CB 1.455 16 residues pruned to eliminate duplicates Z: 13 28.261 2.287 0.548 0.923 1.000 0.833 CB 1.619 13 residues pruned to eliminate duplicates Z: 27 29.814 2.062 0.678 0.587 0.962 0.692 CA 1.616 27 residues pruned to eliminate duplicates Z: 6 11.828 2.023 0.769 0.850 1.000 0.600 CA 1.095 6 residues pruned to eliminate duplicates Z: 6 5.037 1.984 -0.181 0.664 0.800 0.800 C 1.488 Z: 28 28.711 2.102 0.620 0.641 0.926 0.704 CA 1.536 28 residues pruned to eliminate duplicates Z: 13 22.310 2.505 0.201 0.927 0.917 0.833 CA 1.637 13 residues pruned to eliminate duplicates Z: 31 54.351 2.343 1.175 0.633 0.967 0.800 CA 1.779 31 residues pruned to eliminate duplicates Z: 14 22.367 1.899 0.676 0.937 1.000 0.923 CB 1.356 14 residues pruned to eliminate duplicates Z: 53 47.823 2.411 0.991 0.493 0.827 0.596 CB 1.683 53 residues pruned to eliminate duplicates Z: 15 16.948 1.832 0.244 0.940 1.000 0.929 CB 1.380 15 residues pruned to eliminate duplicates Z: 15 19.767 1.836 0.664 0.877 1.000 0.786 CB 1.255 15 residues pruned to eliminate duplicates Z: 18 20.932 1.963 0.312 0.900 1.000 0.882 CB 1.408 18 residues pruned to eliminate duplicates Z: 17 47.294 2.357 1.383 0.927 0.938 0.500 CB 1.573 17 residues pruned to eliminate duplicates Z: 10 16.731 2.170 1.152 0.400 0.889 0.667 CA 1.492 10 residues pruned to eliminate duplicates Z: 15 20.244 2.105 0.448 0.902 0.929 0.786 CB 1.364 15 residues pruned to eliminate duplicates Z: 16 20.328 2.213 0.610 0.596 0.933 0.467 CB 1.441 16 residues pruned to eliminate duplicates Z: 8 8.907 1.651 0.826 0.416 0.857 0.571 CA 1.422 Z: 6 4.247 1.667 0.470 0.474 0.800 0.800 N 0.994 4 residues pruned to eliminate duplicates Z: 19 36.604 2.186 0.873 0.730 1.000 0.889 CB 1.713 19 residues pruned to eliminate duplicates Z: 90 69.090 2.400 1.010 0.518 0.899 0.618 CB 1.658 98 residues pruned to eliminate duplicates Z: 17 18.186 1.961 0.190 0.898 1.000 0.750 CA 1.393 17 residues pruned to eliminate duplicates Z: 40 47.161 2.279 1.033 0.586 0.897 0.615 CB 1.672 40 residues pruned to eliminate duplicates Z: 22 18.488 2.094 0.744 0.399 0.952 0.571 CB 1.290 15 residues pruned to eliminate duplicates Z: 16 28.696 1.855 1.179 0.908 0.933 0.467 CB 1.395 16 residues pruned to eliminate duplicates Z: 29 14.126 1.932 0.573 0.258 0.929 0.571 CB 1.249 31 residues pruned to eliminate duplicates Z: 14 26.351 2.037 0.760 0.882 0.923 0.769 CA 1.599 14 residues pruned to eliminate duplicates Z: 7 9.121 1.952 0.399 0.654 1.000 0.833 CB 1.181 Z: 33 30.418 2.102 0.724 0.538 0.906 0.688 CB 1.578 30 residues pruned to eliminate duplicates Z: 12 24.924 2.160 0.731 0.765 1.000 0.636 CB 1.589 12 residues pruned to eliminate duplicates Z: 9 10.443 1.661 0.945 0.871 0.750 0.375 CB 1.111 9 residues pruned to eliminate duplicates Z: 26 28.710 2.105 0.703 0.677 0.960 0.640 CB 1.418 26 residues pruned to eliminate duplicates Z: 31 38.797 2.277 0.706 0.604 1.000 0.633 CB 1.651 31 residues pruned to eliminate duplicates Z: 23 32.724 2.101 0.976 0.678 0.909 0.682 CA 1.569 23 residues pruned to eliminate duplicates Z: 16 18.441 2.053 0.228 0.899 0.933 0.733 CB 1.447 16 residues pruned to eliminate duplicates Z: 11 16.010 2.027 0.426 0.848 0.900 0.700 CA 1.443 11 residues pruned to eliminate duplicates Z: 6 2.341 1.648 0.884 0.298 0.600 0.400 CB 0.705 Z: 10 6.502 1.553 0.549 0.410 1.000 0.444 CB 0.990 10 residues pruned to eliminate duplicates Z: 13 15.184 1.970 0.381 0.671 0.917 0.667 CB 1.501 13 residues pruned to eliminate duplicates Z: 11 24.328 2.156 0.792 0.702 1.000 1.000 CA 1.656 11 residues pruned to eliminate duplicates Z: 20 19.562 1.863 0.304 0.877 1.000 0.842 CB 1.341 19 residues pruned to eliminate duplicates Z: 10 20.213 2.185 0.716 0.782 0.889 0.444 CA 1.576 10 residues pruned to eliminate duplicates Z: 46 38.281 2.346 0.754 0.577 0.822 0.556 CB 1.567 46 residues pruned to eliminate duplicates Z: 36 36.548 2.052 0.843 0.597 0.886 0.600 CB 1.682 36 residues pruned to eliminate duplicates Z: 15 20.839 2.045 0.384 0.907 0.929 0.857 CB 1.506 15 residues pruned to eliminate duplicates Z: 15 30.581 1.986 1.051 0.924 1.000 0.786 CB 1.410 15 residues pruned to eliminate duplicates Z: 6 5.011 1.747 0.185 0.690 0.800 0.800 CB 1.137 6 residues pruned to eliminate duplicates Z: 19 12.121 1.836 0.316 0.653 0.889 0.889 CB 1.153 19 residues pruned to eliminate duplicates Z: 6 5.666 1.380 0.607 0.560 1.000 0.600 N 1.077 Z: 48 35.917 2.135 0.765 0.572 0.851 0.660 CB 1.525 48 residues pruned to eliminate duplicates Z: 29 33.447 2.143 0.760 0.631 0.929 0.679 CB 1.596 29 residues pruned to eliminate duplicates Z: 45 36.829 2.234 0.924 0.460 0.886 0.591 CB 1.519 45 residues pruned to eliminate duplicates Z: 17 16.930 1.909 0.285 0.886 0.938 0.938 CB 1.328 17 residues pruned to eliminate duplicates Z: 20 22.817 2.219 0.759 0.508 0.895 0.684 CB 1.486 20 residues pruned to eliminate duplicates Z: 11 7.960 1.877 -0.261 0.697 1.000 0.800 CB 1.516 Z: 6 5.509 2.199 -0.408 0.769 1.000 0.600 CB 1.492 6 residues pruned to eliminate duplicates Z: 14 32.996 2.237 1.245 0.941 0.923 0.538 CB 1.370 14 residues pruned to eliminate duplicates Z: 14 35.587 2.218 0.849 0.918 1.000 0.615 CA 1.698 14 residues pruned to eliminate duplicates Z: 8 5.890 1.964 0.134 0.333 0.857 0.571 CB 1.400 Z: 9 17.915 1.910 0.597 0.875 1.000 0.750 CA 1.511 9 residues pruned to eliminate duplicates Z: 11 9.124 2.015 0.009 0.558 0.900 0.600 CB 1.490 16 residues pruned to eliminate duplicates Z: 31 49.774 2.297 1.019 0.580 1.000 0.800 CA 1.815 31 residues pruned to eliminate duplicates Z: 15 32.522 2.078 0.953 0.930 1.000 0.500 CB 1.498 15 residues pruned to eliminate duplicates Z: 6 6.207 1.610 0.442 0.816 0.800 0.800 CB 1.136 6 residues pruned to eliminate duplicates Z: 8 5.070 1.721 0.270 0.486 0.857 0.429 CB 1.037 Z: 14 17.065 1.827 0.459 0.874 1.000 0.846 CB 1.292 14 residues pruned to eliminate duplicates Z: 11 13.622 2.065 0.205 0.662 1.000 0.900 CA 1.491 11 residues pruned to eliminate duplicates Z: 7 5.087 1.909 -0.242 0.700 0.833 0.833 CB 1.436 Z: 6 6.541 1.756 0.499 0.677 0.800 0.600 CA 1.179 6 residues pruned to eliminate duplicates Z: 11 15.807 2.221 0.800 0.339 1.000 0.600 CB 1.490 11 residues pruned to eliminate duplicates Z: 6 3.235 2.080 -0.262 0.417 0.800 0.400 CB 1.285 6 residues pruned to eliminate duplicates Z: 17 9.216 1.856 0.471 0.466 0.750 0.562 CB 1.164 24 residues pruned to eliminate duplicates Z: 28 33.663 2.128 0.839 0.610 0.963 0.667 CB 1.549 28 residues pruned to eliminate duplicates Z: 27 39.981 2.143 0.865 0.661 1.000 0.731 CB 1.690 27 residues pruned to eliminate duplicates Z: 23 24.352 2.088 0.925 0.445 0.955 0.545 CB 1.432 23 residues pruned to eliminate duplicates Z: 9 16.406 2.109 0.772 0.647 1.000 1.000 CB 1.353 9 residues pruned to eliminate duplicates Z: 13 18.873 2.012 0.782 0.766 0.833 0.500 CA 1.441 13 residues pruned to eliminate duplicates Z: 21 15.890 2.053 0.550 0.426 0.900 0.700 CB 1.339 21 residues pruned to eliminate duplicates Z: 17 19.057 1.797 0.519 0.870 1.000 0.750 CA 1.274 17 residues pruned to eliminate duplicates Z: 10 20.780 1.960 0.699 0.889 1.000 0.778 CA 1.498 10 residues pruned to eliminate duplicates Z: 29 40.654 2.213 0.993 0.562 0.929 0.714 CB 1.766 29 residues pruned to eliminate duplicates Z: 27 27.952 2.084 0.674 0.641 0.885 0.654 CA 1.557 27 residues pruned to eliminate duplicates Z: 6 9.879 2.072 -0.087 0.812 1.000 0.800 N 1.781 6 residues pruned to eliminate duplicates Z: 94 61.823 2.295 0.882 0.508 0.903 0.559 CB 1.630 94 residues pruned to eliminate duplicates Z: 86 68.377 2.373 1.051 0.509 0.918 0.624 CB 1.647 85 residues pruned to eliminate duplicates Z: 14 19.235 1.913 0.539 0.874 1.000 0.615 CB 1.318 14 residues pruned to eliminate duplicates Z: 45 32.204 2.077 0.744 0.577 0.909 0.636 CB 1.370 44 residues pruned to eliminate duplicates Z: 15 20.170 1.818 0.587 0.872 1.000 0.714 CB 1.362 15 residues pruned to eliminate duplicates Z: 11 4.597 1.760 0.948 0.227 0.600 0.300 CB 0.973 11 residues pruned to eliminate duplicates Z: 7 13.303 2.039 0.717 0.623 1.000 0.833 CB 1.381 7 residues pruned to eliminate duplicates Z: 8 2.046 1.462 0.305 0.234 0.857 0.571 CB 0.644 Z: 10 7.133 1.692 0.311 0.625 0.778 0.556 CB 1.225 10 residues pruned to eliminate duplicates Z: 14 13.967 1.879 0.171 0.921 1.000 0.923 CB 1.239 14 residues pruned to eliminate duplicates Z: 29 25.042 2.012 0.739 0.566 0.893 0.714 CB 1.422 29 residues pruned to eliminate duplicates Z: 7 6.556 2.115 -0.266 0.615 1.000 0.500 CB 1.546 7 residues pruned to eliminate duplicates Z: 16 5.862 1.697 0.635 0.304 0.600 0.400 CB 1.131 Z: 6 9.053 1.711 0.602 0.806 0.800 0.800 CA 1.414 6 residues pruned to eliminate duplicates Z: 14 31.821 2.209 1.167 0.940 0.923 0.385 CB 1.387 14 residues pruned to eliminate duplicates Z: 74 31.602 1.944 0.660 0.515 0.877 0.699 CB 1.288 74 residues pruned to eliminate duplicates Z: 15 18.752 2.072 0.377 0.900 0.929 0.857 CB 1.351 15 residues pruned to eliminate duplicates Z: 10 3.073 1.629 -0.188 0.332 0.778 0.333 N 1.196 Z: 6 5.779 1.916 -0.272 0.675 1.000 0.600 CB 1.578 Z: 19 14.059 1.876 0.680 0.439 0.833 0.389 CB 1.344 17 residues pruned to eliminate duplicates Z: 43 29.621 1.991 0.590 0.531 0.929 0.595 CB 1.508 43 residues pruned to eliminate duplicates Z: 6 11.369 1.771 0.711 0.806 1.000 0.600 CB 1.285 6 residues pruned to eliminate duplicates Z: 8 23.018 2.359 0.498 0.905 1.000 0.857 CB 1.752 8 residues pruned to eliminate duplicates Z: 10 5.461 1.807 0.095 0.402 0.889 0.667 CB 1.147 10 residues pruned to eliminate duplicates Z: 43 31.385 2.087 0.672 0.589 0.952 0.571 CB 1.338 43 residues pruned to eliminate duplicates Z: 18 21.843 1.923 0.563 0.888 1.000 0.706 CB 1.270 18 residues pruned to eliminate duplicates Z: 10 13.603 1.929 0.709 0.598 1.000 1.000 CB 1.253 17 residues pruned to eliminate duplicates Z: 16 30.749 1.909 1.050 0.921 1.000 0.400 CB 1.428 16 residues pruned to eliminate duplicates Z: 17 23.504 1.998 0.808 0.912 0.938 0.812 CB 1.228 17 residues pruned to eliminate duplicates Z: 14 12.762 1.894 0.638 0.484 1.000 0.692 CB 1.159 14 residues pruned to eliminate duplicates Z: 7 8.625 1.484 0.636 0.842 1.000 0.667 CA 1.081 7 residues pruned to eliminate duplicates Z: 14 38.505 2.457 1.208 0.909 0.846 0.462 CB 1.651 14 residues pruned to eliminate duplicates Z: 21 16.560 1.979 0.691 0.541 0.900 0.750 CB 1.182 21 residues pruned to eliminate duplicates Z: 9 20.809 2.197 0.928 0.779 0.875 0.625 CB 1.552 9 residues pruned to eliminate duplicates Z: 6 3.929 1.793 0.727 0.601 0.800 0.800 CB 0.645 Z: 15 18.647 2.163 0.547 0.637 0.857 0.643 CA 1.529 16 residues pruned to eliminate duplicates Z: 29 46.057 2.438 0.910 0.615 0.964 0.607 CA 1.738 29 residues pruned to eliminate duplicates Z: 10 6.056 1.877 0.019 0.445 0.889 0.778 CB 1.256 4 residues pruned to eliminate duplicates Z: 19 12.741 1.885 0.464 0.601 0.778 0.333 CB 1.271 19 residues pruned to eliminate duplicates Z: 14 20.413 1.906 0.556 0.919 1.000 0.923 CB 1.345 14 residues pruned to eliminate duplicates Z: 15 11.964 1.856 0.656 0.352 0.929 0.714 CB 1.315 15 residues pruned to eliminate duplicates Z: 14 18.001 1.864 0.708 0.914 1.000 0.769 CB 1.109 14 residues pruned to eliminate duplicates Z: 15 14.630 2.131 0.493 0.481 0.857 0.357 CA 1.462 14 residues pruned to eliminate duplicates Z: 8 3.026 1.581 -0.104 0.468 0.857 0.857 N 0.973 Z: 11 17.031 2.158 0.477 0.672 0.900 0.600 CA 1.602 11 residues pruned to eliminate duplicates Z: 23 35.194 2.423 0.929 0.594 0.909 0.591 CA 1.614 23 residues pruned to eliminate duplicates Z: 119 67.182 2.333 0.813 0.464 0.915 0.568 CB 1.657 119 residues pruned to eliminate duplicates Z: 10 14.595 2.096 0.113 0.936 1.000 1.000 CA 1.452 10 residues pruned to eliminate duplicates Z: 52 23.051 1.949 0.504 0.426 0.863 0.686 CB 1.378 52 residues pruned to eliminate duplicates Z: 10 25.013 1.930 0.967 0.892 1.000 0.667 CA 1.578 10 residues pruned to eliminate duplicates Z: 40 43.082 2.253 0.833 0.504 1.000 0.590 CB 1.663 40 residues pruned to eliminate duplicates Z: 14 18.634 2.046 0.445 0.772 0.923 0.615 CA 1.488 14 residues pruned to eliminate duplicates Z: 9 24.824 2.108 0.907 0.889 1.000 0.750 CA 1.572 9 residues pruned to eliminate duplicates Z: 17 20.818 2.267 0.962 0.336 0.875 0.500 CA 1.599 17 residues pruned to eliminate duplicates Z: 41 27.985 2.029 0.568 0.633 0.950 0.650 CB 1.292 41 residues pruned to eliminate duplicates Z: 14 18.773 1.910 0.399 0.911 1.000 0.923 CB 1.381 14 residues pruned to eliminate duplicates Z: 38 20.062 2.113 0.833 0.231 0.811 0.486 CB 1.437 38 residues pruned to eliminate duplicates Z: 43 55.050 2.396 1.030 0.586 0.929 0.667 CB 1.732 43 residues pruned to eliminate duplicates Z: 6 4.003 1.405 0.350 0.468 0.800 0.600 N 1.218 Z: 8 4.636 1.761 0.567 0.275 0.714 0.571 CB 1.147 8 residues pruned to eliminate duplicates Z: 16 23.169 1.842 0.722 0.916 1.000 0.800 CB 1.332 16 residues pruned to eliminate duplicates Z: 30 26.601 2.058 0.543 0.633 0.966 0.655 CB 1.422 36 residues pruned to eliminate duplicates Z: 14 21.132 2.406 0.668 0.554 0.846 0.769 CA 1.638 14 residues pruned to eliminate duplicates Z: 15 8.726 1.646 0.763 0.387 0.786 0.357 CB 1.153 15 residues pruned to eliminate duplicates Z: 35 38.414 2.116 0.870 0.598 0.941 0.529 CB 1.610 35 residues pruned to eliminate duplicates Z: 43 42.461 2.304 0.804 0.573 0.952 0.524 CB 1.543 43 residues pruned to eliminate duplicates Z: 61 59.944 2.253 0.956 0.571 0.967 0.683 CB 1.697 61 residues pruned to eliminate duplicates Z: 19 21.322 1.944 0.871 0.878 0.778 0.611 CB 1.289 19 residues pruned to eliminate duplicates Z: 15 9.822 2.047 0.450 0.473 1.000 0.571 CB 0.909 15 residues pruned to eliminate duplicates Z: 30 41.897 2.349 0.985 0.601 0.897 0.517 CB 1.691 30 residues pruned to eliminate duplicates Z: 14 23.052 2.122 0.478 0.800 1.000 0.769 CA 1.568 14 residues pruned to eliminate duplicates Z: 8 4.542 1.644 -0.028 0.507 0.857 0.714 CB 1.245 Z: 110 71.358 2.400 0.875 0.484 0.917 0.606 CB 1.684 110 residues pruned to eliminate duplicates Z: 44 53.084 2.468 0.999 0.607 0.907 0.535 CB 1.634 44 residues pruned to eliminate duplicates Z: 30 39.163 2.332 0.873 0.579 0.897 0.655 CB 1.721 30 residues pruned to eliminate duplicates Z: 35 31.721 2.071 0.854 0.529 0.912 0.647 CB 1.511 35 residues pruned to eliminate duplicates Z: 16 28.528 2.045 0.747 0.874 1.000 0.800 CA 1.500 16 residues pruned to eliminate duplicates Z: 89 56.833 2.331 0.890 0.476 0.875 0.557 CB 1.611 89 residues pruned to eliminate duplicates Z: 14 11.449 1.758 0.696 0.479 0.846 0.615 CB 1.286 14 residues pruned to eliminate duplicates Z: 14 10.928 1.836 0.487 0.338 1.000 0.692 CB 1.325 14 residues pruned to eliminate duplicates Z: 30 25.371 1.934 0.702 0.572 0.931 0.655 CA 1.435 30 residues pruned to eliminate duplicates Z: 18 15.331 1.806 0.632 0.546 0.941 0.706 CB 1.282 20 residues pruned to eliminate duplicates Z: 51 38.179 2.074 0.870 0.474 1.000 0.580 CB 1.429 51 residues pruned to eliminate duplicates Z: 13 23.867 2.047 0.629 0.890 1.000 0.667 CA 1.487 13 residues pruned to eliminate duplicates Z: 24 21.671 1.932 0.761 0.514 0.870 0.565 CA 1.506 24 residues pruned to eliminate duplicates Z: 33 31.426 1.984 0.895 0.587 0.938 0.781 CB 1.451 33 residues pruned to eliminate duplicates Z: 16 14.602 1.991 0.240 0.893 0.867 0.733 CB 1.265 16 residues pruned to eliminate duplicates Z: 6 4.101 1.286 0.697 0.665 0.800 0.600 O 0.902 Z: 7 12.811 1.899 0.589 0.781 1.000 0.833 CA 1.353 7 residues pruned to eliminate duplicates Z: 8 3.731 1.683 -0.175 0.643 0.857 0.571 CB 1.036 8 residues pruned to eliminate duplicates Z: 27 34.319 2.138 0.721 0.602 0.962 0.769 CB 1.726 27 residues pruned to eliminate duplicates Z: 19 23.521 2.046 0.549 0.797 0.944 0.667 CB 1.429 19 residues pruned to eliminate duplicates Z: 6 2.683 1.222 0.092 0.799 1.000 0.600 N 0.693 Z: 17 16.877 2.090 0.680 0.477 0.938 0.500 CB 1.312 16 residues pruned to eliminate duplicates Z: 8 3.004 1.815 0.059 0.297 0.571 0.429 CB 1.296 Z: 24 24.684 1.981 0.692 0.696 0.957 0.826 CB 1.343 24 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 11 25.406 2.326 0.589 0.651 1.000 0.500 CA 1.889 13 residues pruned to eliminate duplicates Z: 12 18.646 2.097 0.630 0.690 0.909 0.455 CB 1.521 11 residues pruned to eliminate duplicates Z: 11 23.325 2.181 0.841 0.806 0.900 0.500 CB 1.563 11 residues pruned to eliminate duplicates Z: 19 17.643 1.987 0.539 0.508 0.889 0.444 CB 1.518 19 residues pruned to eliminate duplicates Z: 16 17.930 2.190 0.548 0.528 0.867 0.333 CB 1.532 16 residues pruned to eliminate duplicates Z: 18 14.804 2.115 0.274 0.510 0.824 0.471 CA 1.601 18 residues pruned to eliminate duplicates Z: 16 22.727 2.182 0.925 0.642 0.733 0.600 CB 1.668 16 residues pruned to eliminate duplicates Z: 43 28.521 2.234 0.803 0.353 0.881 0.500 CB 1.453 43 residues pruned to eliminate duplicates Z: 12 24.498 2.369 0.690 0.621 0.909 0.545 CA 1.810 12 residues pruned to eliminate duplicates Z: 12 25.651 2.311 0.861 0.604 0.909 0.636 CB 1.792 12 residues pruned to eliminate duplicates Z: 6 5.163 1.564 0.639 0.413 1.000 0.800 CA 0.987 6 residues pruned to eliminate duplicates Z: 29 33.897 2.078 0.692 0.633 0.964 0.679 CA 1.667 29 residues pruned to eliminate duplicates Z: 29 34.069 2.139 0.761 0.550 0.964 0.607 CB 1.688 29 residues pruned to eliminate duplicates Z: 30 37.153 2.119 0.910 0.575 0.966 0.724 CB 1.642 30 residues pruned to eliminate duplicates Z: 28 42.946 2.057 1.061 0.683 1.000 0.778 CB 1.648 28 residues pruned to eliminate duplicates Z: 29 38.559 2.130 0.952 0.607 0.929 0.643 CB 1.705 29 residues pruned to eliminate duplicates Z: 29 37.987 2.171 0.912 0.624 0.964 0.571 CB 1.595 29 residues pruned to eliminate duplicates Z: 77 62.064 2.184 0.932 0.557 0.961 0.605 CB 1.662 136 residues pruned to eliminate duplicates Z: 57 40.000 2.164 0.657 0.533 0.893 0.679 CB 1.616 Z: 12 21.684 2.129 0.812 0.734 0.909 0.636 CB 1.512 12 residues pruned to eliminate duplicates Z: 26 29.611 2.025 0.830 0.585 0.960 0.640 CB 1.534 26 residues pruned to eliminate duplicates Z: 48 38.487 2.071 0.827 0.550 0.915 0.638 CB 1.545 48 residues pruned to eliminate duplicates Z: 30 40.282 2.122 0.990 0.593 0.931 0.621 CB 1.741 30 residues pruned to eliminate duplicates Z: 85 64.947 2.221 0.851 0.572 0.952 0.595 CB 1.688 142 residues pruned to eliminate duplicates Z: 32 30.320 2.032 0.717 0.600 0.903 0.645 CB 1.570 Z: 6 8.319 1.891 0.717 0.435 0.800 0.800 O 1.531 6 residues pruned to eliminate duplicates Z: 29 38.581 2.130 0.865 0.632 0.964 0.750 CA 1.680 32 residues pruned to eliminate duplicates Z: 6 5.823 1.675 0.723 0.269 1.000 0.600 CA 1.173 5 residues pruned to eliminate duplicates Z: 7 5.928 1.596 0.544 0.379 1.000 0.333 CA 1.117 Z: 6 3.798 1.434 0.787 0.377 0.800 0.800 CA 0.945 Z: 6 5.069 1.535 0.661 0.541 0.800 0.400 CB 1.068 Z: 6 3.713 1.495 0.562 0.261 0.800 0.200 CA 1.168 Z: 6 2.692 1.449 0.282 0.373 0.800 0.400 CA 0.928 Z: 6 3.773 1.428 0.495 0.324 0.800 0.400 N 1.199 6 residues pruned to eliminate duplicates Z: 6 6.118 1.840 0.590 0.386 1.000 0.800 CA 1.056 Z: 6 4.017 1.594 0.218 0.456 0.800 0.600 O 1.209 6 residues pruned to eliminate duplicates Z: 96 45.242 2.005 0.630 0.543 0.937 0.695 CB 1.453 123 residues pruned to eliminate duplicates Z: 17 24.031 2.102 0.521 0.796 1.000 0.750 CA 1.450 17 residues pruned to eliminate duplicates Z: 28 36.004 2.163 0.927 0.642 0.926 0.556 CA 1.571 28 residues pruned to eliminate duplicates Z: 15 30.173 2.178 0.753 0.900 0.929 0.714 CA 1.624 15 residues pruned to eliminate duplicates Z: 29 32.102 2.123 0.698 0.615 0.964 0.571 CA 1.565 29 residues pruned to eliminate duplicates Z: 29 31.233 2.159 0.762 0.613 0.929 0.536 CB 1.501 29 residues pruned to eliminate duplicates Z: 15 36.315 2.169 0.969 0.898 1.000 0.714 CB 1.626 15 residues pruned to eliminate duplicates Z: 28 37.190 2.178 0.934 0.651 0.963 0.444 CB 1.533 28 residues pruned to eliminate duplicates Z: 14 30.477 2.260 0.705 0.919 1.000 0.692 CB 1.546 14 residues pruned to eliminate duplicates Z: 31 32.592 2.051 0.839 0.592 0.967 0.567 CB 1.494 31 residues pruned to eliminate duplicates Z: 26 31.950 2.143 0.857 0.610 0.920 0.600 CB 1.572 26 residues pruned to eliminate duplicates Z: 30 27.662 2.061 0.726 0.532 0.931 0.448 CB 1.503 30 residues pruned to eliminate duplicates Z: 30 32.490 2.117 0.952 0.619 0.897 0.586 CB 1.454 30 residues pruned to eliminate duplicates Z: 28 36.047 2.151 0.763 0.656 1.000 0.593 CB 1.583 28 residues pruned to eliminate duplicates Z: 29 34.232 2.140 0.837 0.626 0.929 0.464 CB 1.575 29 residues pruned to eliminate duplicates Z: 29 35.789 2.134 0.905 0.633 0.929 0.500 CB 1.582 29 residues pruned to eliminate duplicates Z: 29 28.113 2.153 0.742 0.624 0.857 0.571 CB 1.471 29 residues pruned to eliminate duplicates Z: 29 38.719 2.168 0.959 0.633 0.964 0.607 CA 1.577 29 residues pruned to eliminate duplicates Z: 17 16.026 1.818 0.298 0.787 1.000 0.938 CB 1.319 17 residues pruned to eliminate duplicates Z: 34 18.699 1.801 0.418 0.590 0.939 0.697 CB 1.245 34 residues pruned to eliminate duplicates Z: 27 18.865 1.798 0.488 0.637 0.962 0.808 CB 1.266 27 residues pruned to eliminate duplicates Z: 20 19.770 1.845 0.661 0.607 0.947 0.789 CB 1.412 20 residues pruned to eliminate duplicates Z: 36 23.338 1.910 0.497 0.555 0.943 0.829 CB 1.388 36 residues pruned to eliminate duplicates Z: 26 19.797 1.834 0.470 0.643 0.960 0.840 CB 1.338 26 residues pruned to eliminate duplicates Z: 36 22.725 1.903 0.521 0.521 0.943 0.657 CB 1.379 36 residues pruned to eliminate duplicates Z: 72 35.289 1.961 0.598 0.518 0.930 0.690 CB 1.413 72 residues pruned to eliminate duplicates Z: 20 22.530 1.927 0.693 0.701 1.000 0.789 CB 1.319 20 residues pruned to eliminate duplicates Z: 30 19.468 1.811 0.573 0.540 0.828 0.690 CB 1.474 30 residues pruned to eliminate duplicates Z: 23 20.709 1.786 0.666 0.673 0.955 0.818 CB 1.325 23 residues pruned to eliminate duplicates Z: 22 22.693 1.884 0.723 0.697 0.952 0.810 CB 1.338 22 residues pruned to eliminate duplicates Z: 27 18.194 1.805 0.544 0.579 0.923 0.692 CB 1.285 27 residues pruned to eliminate duplicates Z: 46 33.994 1.989 0.556 0.640 0.956 0.711 CB 1.503 46 residues pruned to eliminate duplicates Z: 52 27.752 1.943 0.656 0.454 0.922 0.706 CB 1.373 52 residues pruned to eliminate duplicates Z: 88 38.545 1.981 0.644 0.520 0.943 0.598 CB 1.320 88 residues pruned to eliminate duplicates Z: 36 25.342 1.912 0.648 0.518 1.000 0.657 CB 1.335 36 residues pruned to eliminate duplicates Z: 35 23.783 1.893 0.736 0.534 0.882 0.706 CB 1.360 35 residues pruned to eliminate duplicates Z: 49 24.414 1.897 0.695 0.461 0.917 0.542 CB 1.244 49 residues pruned to eliminate duplicates Z: 30 14.287 1.884 0.639 0.292 0.793 0.621 CB 1.367 30 residues pruned to eliminate duplicates Z: 45 22.999 1.782 0.761 0.447 0.886 0.614 CB 1.316 45 residues pruned to eliminate duplicates Z: 51 28.259 1.913 0.817 0.433 0.900 0.620 CB 1.369 51 residues pruned to eliminate duplicates Z: 74 35.483 1.952 0.716 0.507 0.918 0.589 CB 1.341 74 residues pruned to eliminate duplicates Z: 20 11.532 1.832 0.531 0.277 0.947 0.579 CB 1.282 20 residues pruned to eliminate duplicates Z: 16 10.788 1.909 0.636 0.240 0.933 0.600 CB 1.291 16 residues pruned to eliminate duplicates Z: 73 35.494 1.961 0.687 0.509 0.972 0.625 CB 1.289 73 residues pruned to eliminate duplicates Z: 63 35.585 1.981 0.791 0.518 0.887 0.597 CB 1.410 63 residues pruned to eliminate duplicates Z: 8 6.481 1.438 0.488 0.694 1.000 0.571 CB 0.958 8 residues pruned to eliminate duplicates Z: 50 26.266 2.010 0.480 0.447 0.959 0.592 CB 1.389 50 residues pruned to eliminate duplicates Z: 51 25.507 2.004 0.484 0.434 0.940 0.540 CB 1.382 51 residues pruned to eliminate duplicates Z: 39 27.018 2.027 0.562 0.499 0.974 0.632 CB 1.423 39 residues pruned to eliminate duplicates Z: 65 33.085 1.947 0.592 0.535 0.922 0.531 CB 1.400 65 residues pruned to eliminate duplicates Z: 50 27.949 1.982 0.559 0.456 0.959 0.653 CB 1.410 50 residues pruned to eliminate duplicates Z: 72 35.662 1.959 0.637 0.541 0.930 0.746 CB 1.364 72 residues pruned to eliminate duplicates Z: 36 24.818 2.032 0.484 0.536 1.000 0.629 CB 1.343 36 residues pruned to eliminate duplicates Z: 34 25.249 2.063 0.442 0.553 0.970 0.727 CB 1.447 34 residues pruned to eliminate duplicates Z: 35 21.829 2.030 0.362 0.510 0.941 0.618 CB 1.425 35 residues pruned to eliminate duplicates Z: 85 39.923 1.973 0.674 0.518 0.952 0.607 CB 1.361 85 residues pruned to eliminate duplicates Z: 35 27.906 2.077 0.571 0.568 0.941 0.676 CB 1.459 35 residues pruned to eliminate duplicates Z: 72 33.314 1.947 0.654 0.525 0.915 0.676 CB 1.309 72 residues pruned to eliminate duplicates Z: 29 24.935 2.041 0.571 0.602 0.929 0.607 CB 1.436 29 residues pruned to eliminate duplicates Z: 39 26.956 2.103 0.654 0.633 0.895 0.684 CB 1.240 39 residues pruned to eliminate duplicates Z: 28 22.527 2.026 0.495 0.609 0.926 0.704 CB 1.394 28 residues pruned to eliminate duplicates Z: 25 22.823 2.079 0.581 0.637 0.917 0.750 CB 1.360 25 residues pruned to eliminate duplicates Z: 27 25.185 2.083 0.636 0.617 0.885 0.731 CB 1.467 27 residues pruned to eliminate duplicates Z: 27 20.985 2.038 0.478 0.595 0.885 0.692 CB 1.410 27 residues pruned to eliminate duplicates Z: 29 21.834 2.014 0.508 0.618 0.893 0.643 CB 1.360 29 residues pruned to eliminate duplicates Z: 25 18.605 1.983 0.424 0.672 0.875 0.708 CB 1.312 25 residues pruned to eliminate duplicates Z: 70 32.235 1.915 0.615 0.539 0.942 0.725 CB 1.282 70 residues pruned to eliminate duplicates Z: 27 22.032 2.028 0.607 0.611 0.923 0.654 CB 1.293 27 residues pruned to eliminate duplicates Z: 42 26.618 1.947 0.521 0.639 0.976 0.585 CB 1.263 42 residues pruned to eliminate duplicates Z: 89 40.739 1.962 0.748 0.524 0.932 0.648 CB 1.327 89 residues pruned to eliminate duplicates Z: 83 35.811 1.947 0.586 0.534 0.939 0.573 CB 1.319 83 residues pruned to eliminate duplicates Z: 68 33.189 2.055 0.722 0.469 0.896 0.672 CB 1.321 68 residues pruned to eliminate duplicates Z: 25 28.108 2.114 0.738 0.653 0.958 0.667 CB 1.414 25 residues pruned to eliminate duplicates Z: 28 22.180 2.060 0.499 0.616 0.926 0.667 CB 1.338 28 residues pruned to eliminate duplicates Z: 24 20.912 2.044 0.533 0.698 0.913 0.696 CB 1.272 24 residues pruned to eliminate duplicates Z: 27 23.945 2.079 0.668 0.642 0.885 0.654 CB 1.340 27 residues pruned to eliminate duplicates Z: 29 27.232 2.010 0.738 0.628 0.893 0.643 CB 1.463 29 residues pruned to eliminate duplicates Z: 32 27.186 2.031 0.757 0.623 0.903 0.613 CB 1.350 32 residues pruned to eliminate duplicates Z: 44 35.067 2.083 0.823 0.598 0.930 0.628 CB 1.379 44 residues pruned to eliminate duplicates Z: 28 26.406 2.039 0.769 0.636 0.889 0.704 CB 1.395 28 residues pruned to eliminate duplicates Z: 27 25.291 2.094 0.753 0.627 0.885 0.577 CB 1.355 27 residues pruned to eliminate duplicates Z: 16 25.574 2.146 1.024 0.594 0.933 0.600 CB 1.488 16 residues pruned to eliminate duplicates Z: 15 20.502 2.188 0.868 0.511 0.857 0.714 CB 1.547 15 residues pruned to eliminate duplicates Z: 14 26.444 2.233 0.774 0.583 1.000 0.769 CB 1.710 14 residues pruned to eliminate duplicates Z: 21 15.823 2.010 0.841 0.431 0.900 0.550 CB 1.141 21 residues pruned to eliminate duplicates Z: 23 16.561 2.054 0.598 0.415 0.864 0.545 CB 1.361 23 residues pruned to eliminate duplicates Z: 30 18.379 1.891 0.708 0.403 0.931 0.621 CB 1.257 28 residues pruned to eliminate duplicates Z: 7 12.377 2.070 0.659 0.517 1.000 0.500 CA 1.447 7 residues pruned to eliminate duplicates Z: 13 24.035 2.243 0.741 0.549 1.000 0.667 CB 1.694 13 residues pruned to eliminate duplicates Z: 20 17.795 2.047 0.679 0.362 0.895 0.474 CB 1.540 20 residues pruned to eliminate duplicates Z: 16 24.060 2.109 0.945 0.570 1.000 0.800 CB 1.415 16 residues pruned to eliminate duplicates Z: 15 23.894 2.210 0.817 0.537 1.000 0.714 CB 1.533 15 residues pruned to eliminate duplicates Z: 18 21.927 2.121 0.905 0.448 0.941 0.647 CB 1.475 18 residues pruned to eliminate duplicates Z: 29 17.782 1.937 0.613 0.390 0.929 0.571 CB 1.302 29 residues pruned to eliminate duplicates Z: 47 27.825 2.072 0.637 0.516 0.891 0.370 CB 1.336 47 residues pruned to eliminate duplicates Z: 22 17.666 2.063 0.639 0.384 0.952 0.667 CB 1.354 22 residues pruned to eliminate duplicates Z: 30 14.999 1.977 0.595 0.344 0.897 0.517 CB 1.167 30 residues pruned to eliminate duplicates Z: 27 16.803 2.002 0.670 0.360 0.885 0.577 CB 1.296 27 residues pruned to eliminate duplicates Z: 23 16.826 2.019 0.604 0.372 0.909 0.591 CB 1.398 23 residues pruned to eliminate duplicates Z: 11 4.967 1.671 0.295 0.311 0.900 0.300 CB 0.994 11 residues pruned to eliminate duplicates Z: 11 5.421 1.686 0.375 0.368 0.900 0.500 CB 0.947 11 residues pruned to eliminate duplicates Z: 30 15.326 1.922 0.698 0.351 0.897 0.552 CB 1.143 30 residues pruned to eliminate duplicates Z: 6 7.461 1.641 0.822 0.536 1.000 0.600 CB 1.077 7 residues pruned to eliminate duplicates Z: 18 28.374 2.325 0.800 0.777 0.941 0.647 CA 1.368 18 residues pruned to eliminate duplicates Z: 29 49.622 2.442 0.996 0.592 0.964 0.786 CB 1.826 29 residues pruned to eliminate duplicates Z: 29 38.365 2.379 0.818 0.549 0.929 0.643 CA 1.720 29 residues pruned to eliminate duplicates Z: 23 35.545 2.415 0.839 0.612 0.909 0.727 CA 1.688 23 residues pruned to eliminate duplicates Z: 29 42.013 2.385 0.748 0.619 0.964 0.643 CA 1.765 29 residues pruned to eliminate duplicates Z: 12 36.762 2.625 0.738 0.910 1.000 0.909 CA 1.723 12 residues pruned to eliminate duplicates Z: 29 48.639 2.433 1.051 0.607 0.929 0.679 CA 1.793 29 residues pruned to eliminate duplicates Z: 29 50.216 2.449 1.041 0.599 1.000 0.714 CB 1.728 29 residues pruned to eliminate duplicates Z: 15 41.424 2.488 0.987 0.928 0.929 0.786 CA 1.690 15 residues pruned to eliminate duplicates Z: 29 42.728 2.440 0.857 0.624 0.929 0.714 CA 1.707 29 residues pruned to eliminate duplicates Z: 29 44.806 2.452 0.990 0.589 0.929 0.679 CB 1.717 29 residues pruned to eliminate duplicates Z: 29 51.649 2.438 1.090 0.584 1.000 0.714 CB 1.766 29 residues pruned to eliminate duplicates Z: 29 53.100 2.472 1.121 0.626 0.929 0.679 CA 1.831 29 residues pruned to eliminate duplicates Z: 18 32.497 2.339 1.121 0.740 0.882 0.706 CA 1.452 18 residues pruned to eliminate duplicates Z: 28 61.547 2.500 1.183 0.655 1.000 0.556 CA 1.879 29 residues pruned to eliminate duplicates Z: 7 9.504 1.863 0.972 0.464 0.833 0.000 CB 1.314 7 residues pruned to eliminate duplicates Z: 28 46.758 2.417 1.083 0.606 0.963 0.444 CB 1.679 28 residues pruned to eliminate duplicates Z: 30 49.168 2.382 1.156 0.594 0.931 0.517 CB 1.744 30 residues pruned to eliminate duplicates Z: 29 44.591 2.428 1.084 0.590 0.929 0.286 CB 1.646 29 residues pruned to eliminate duplicates Z: 31 44.876 2.355 1.075 0.589 0.967 0.433 CB 1.593 31 residues pruned to eliminate duplicates Z: 28 49.948 2.492 1.093 0.634 0.889 0.370 CB 1.829 28 residues pruned to eliminate duplicates Z: 84 54.478 2.204 0.851 0.469 0.904 0.554 CB 1.673 101 residues pruned to eliminate duplicates Z: 6 6.037 1.909 0.213 0.471 0.800 0.400 N 1.501 6 residues pruned to eliminate duplicates Z: 74 58.042 2.266 1.035 0.471 0.918 0.548 CB 1.653 74 residues pruned to eliminate duplicates Z: 9 10.896 2.020 0.269 0.613 1.000 0.750 CB 1.351 9 residues pruned to eliminate duplicates Z: 12 12.076 1.988 0.536 0.501 0.818 0.545 CA 1.456 12 residues pruned to eliminate duplicates Z: 146 77.470 2.298 0.852 0.488 0.931 0.607 CB 1.644 146 residues pruned to eliminate duplicates Z: 136 78.297 2.305 0.892 0.514 0.926 0.630 CB 1.646 136 residues pruned to eliminate duplicates Z: 65 37.678 2.140 0.933 0.416 0.859 0.625 CB 1.446 65 residues pruned to eliminate duplicates Z: 32 27.153 2.015 0.827 0.580 0.839 0.613 CA 1.463 32 residues pruned to eliminate duplicates Z: 28 26.302 1.935 0.736 0.630 0.963 0.852 CA 1.385 28 residues pruned to eliminate duplicates Z: 31 30.136 2.094 0.827 0.550 0.933 0.633 CB 1.467 31 residues pruned to eliminate duplicates Z: 50 43.310 2.144 0.925 0.481 0.959 0.653 CA 1.593 50 residues pruned to eliminate duplicates Z: 108 63.128 2.270 0.890 0.479 0.897 0.626 CB 1.620 108 residues pruned to eliminate duplicates Z: 102 61.719 2.300 0.828 0.487 0.921 0.614 CB 1.608 102 residues pruned to eliminate duplicates Z: 135 80.139 2.332 0.916 0.523 0.903 0.672 CB 1.678 135 residues pruned to eliminate duplicates Z: 93 64.495 2.294 0.862 0.523 0.924 0.641 CB 1.666 93 residues pruned to eliminate duplicates Z: 31 35.712 2.064 1.037 0.617 0.967 0.800 CB 1.436 31 residues pruned to eliminate duplicates Z: 138 90.455 2.329 1.028 0.512 0.985 0.613 CB 1.641 138 residues pruned to eliminate duplicates Z: 17 29.422 1.973 0.954 0.808 1.000 0.812 CB 1.459 17 residues pruned to eliminate duplicates Z: 87 60.953 2.310 0.921 0.538 0.895 0.628 CB 1.595 87 residues pruned to eliminate duplicates Z: 71 56.290 2.371 0.908 0.460 0.900 0.543 CB 1.721 71 residues pruned to eliminate duplicates Z: 52 42.174 2.187 1.010 0.476 0.902 0.706 CB 1.527 52 residues pruned to eliminate duplicates Z: 82 51.642 2.363 0.800 0.395 0.938 0.543 CB 1.607 82 residues pruned to eliminate duplicates Z: 71 54.548 2.389 0.878 0.463 0.857 0.657 CB 1.760 71 residues pruned to eliminate duplicates Z: 67 52.754 2.362 0.907 0.492 0.864 0.652 CB 1.683 67 residues pruned to eliminate duplicates Z: 104 67.467 2.299 0.926 0.494 0.961 0.621 CB 1.571 104 residues pruned to eliminate duplicates Z: 137 81.110 2.305 0.969 0.528 0.934 0.618 CB 1.597 137 residues pruned to eliminate duplicates Z: 91 66.274 2.290 1.024 0.539 0.922 0.678 CB 1.573 91 residues pruned to eliminate duplicates Z: 108 60.726 2.267 0.818 0.497 0.907 0.673 CB 1.576 108 residues pruned to eliminate duplicates Z: 93 64.903 2.252 0.979 0.532 0.935 0.598 CB 1.573 93 residues pruned to eliminate duplicates Z: 93 63.146 2.290 0.927 0.526 0.913 0.641 CB 1.592 93 residues pruned to eliminate duplicates Z: 137 82.991 2.329 1.005 0.519 0.912 0.632 CB 1.641 137 residues pruned to eliminate duplicates Z: 137 81.112 2.315 0.958 0.512 0.941 0.640 CB 1.611 137 residues pruned to eliminate duplicates Z: 29 23.709 2.183 0.997 0.285 0.929 0.536 CB 1.410 29 residues pruned to eliminate duplicates Z: 72 55.645 2.377 0.935 0.458 0.915 0.606 CB 1.637 72 residues pruned to eliminate duplicates Z: 55 37.049 2.057 0.950 0.439 0.926 0.630 CB 1.446 55 residues pruned to eliminate duplicates Z: 89 70.452 2.293 0.992 0.554 0.966 0.693 CB 1.614 89 residues pruned to eliminate duplicates Z: 49 47.804 2.186 1.173 0.506 0.938 0.729 CB 1.541 49 residues pruned to eliminate duplicates Z: 73 58.914 2.424 0.982 0.449 0.889 0.583 CB 1.714 73 residues pruned to eliminate duplicates Z: 96 64.551 2.297 0.948 0.506 0.926 0.642 CB 1.588 96 residues pruned to eliminate duplicates Z: 89 71.498 2.327 0.938 0.546 0.966 0.636 CB 1.673 89 residues pruned to eliminate duplicates Z: 146 81.755 2.304 0.988 0.489 0.917 0.600 CB 1.633 146 residues pruned to eliminate duplicates Z: 32 22.928 2.154 1.084 0.238 0.871 0.548 CB 1.427 32 residues pruned to eliminate duplicates Z: 51 43.927 2.181 1.032 0.465 0.960 0.640 CB 1.513 51 residues pruned to eliminate duplicates Z: 115 67.407 2.350 0.835 0.484 0.904 0.658 CB 1.646 115 residues pruned to eliminate duplicates Z: 36 27.892 2.282 0.950 0.301 0.829 0.600 CB 1.597 36 residues pruned to eliminate duplicates Z: 52 46.969 2.358 0.864 0.538 0.882 0.608 CB 1.635 52 residues pruned to eliminate duplicates Z: 96 74.469 2.412 0.994 0.530 0.905 0.600 CB 1.704 96 residues pruned to eliminate duplicates Z: 77 53.007 2.241 0.854 0.424 0.947 0.605 CB 1.672 77 residues pruned to eliminate duplicates Z: 49 46.557 2.410 0.841 0.558 0.833 0.562 CB 1.718 49 residues pruned to eliminate duplicates Z: 74 51.918 2.367 0.865 0.447 0.904 0.589 CB 1.607 74 residues pruned to eliminate duplicates Z: 42 55.227 2.499 0.750 0.647 0.951 0.634 CB 1.807 42 residues pruned to eliminate duplicates Z: 84 72.516 2.412 0.918 0.549 0.928 0.590 CB 1.767 84 residues pruned to eliminate duplicates Z: 52 51.884 2.456 1.053 0.517 0.824 0.647 CB 1.721 52 residues pruned to eliminate duplicates Z: 44 54.305 2.461 0.911 0.589 0.907 0.674 CB 1.782 44 residues pruned to eliminate duplicates Z: 53 48.219 2.380 0.996 0.544 0.865 0.692 CB 1.557 53 residues pruned to eliminate duplicates Z: 56 40.437 2.398 0.723 0.496 0.855 0.600 CB 1.551 56 residues pruned to eliminate duplicates Z: 89 59.863 2.379 0.819 0.531 0.852 0.580 CB 1.678 89 residues pruned to eliminate duplicates Z: 62 57.140 2.409 0.871 0.503 0.934 0.623 CB 1.733 62 residues pruned to eliminate duplicates Z: 43 52.299 2.390 0.819 0.602 0.952 0.738 CB 1.768 43 residues pruned to eliminate duplicates Z: 58 49.631 2.429 0.809 0.518 0.860 0.561 CB 1.709 58 residues pruned to eliminate duplicates Z: 50 47.036 2.454 0.790 0.524 0.898 0.592 CB 1.664 50 residues pruned to eliminate duplicates Z: 37 50.616 2.365 0.869 0.671 0.944 0.667 CB 1.726 37 residues pruned to eliminate duplicates Z: 91 62.651 2.370 0.900 0.489 0.878 0.533 CB 1.688 91 residues pruned to eliminate duplicates Z: 86 67.483 2.428 0.870 0.547 0.906 0.612 CB 1.700 86 residues pruned to eliminate duplicates Z: 49 49.923 2.429 0.980 0.545 0.875 0.625 CB 1.639 49 residues pruned to eliminate duplicates Z: 44 61.518 2.507 0.960 0.620 0.930 0.651 CB 1.832 44 residues pruned to eliminate duplicates Z: 44 52.613 2.471 0.923 0.580 0.860 0.651 CA 1.818 44 residues pruned to eliminate duplicates Z: 56 56.816 2.452 1.012 0.510 0.909 0.582 CB 1.691 56 residues pruned to eliminate duplicates Z: 88 74.531 2.376 1.077 0.561 0.908 0.586 CB 1.681 89 residues pruned to eliminate duplicates Z: 6 4.954 1.929 1.041 0.286 0.800 0.600 CB 0.895 6 residues pruned to eliminate duplicates Z: 61 48.891 2.385 0.832 0.506 0.883 0.667 CB 1.625 61 residues pruned to eliminate duplicates Z: 42 49.274 2.406 0.931 0.611 0.878 0.537 CB 1.698 42 residues pruned to eliminate duplicates Z: 81 56.116 2.348 0.982 0.434 0.875 0.650 CB 1.649 81 residues pruned to eliminate duplicates Z: 59 46.799 2.381 0.919 0.512 0.828 0.586 CB 1.606 59 residues pruned to eliminate duplicates Z: 43 51.155 2.401 1.026 0.626 0.905 0.643 CB 1.593 43 residues pruned to eliminate duplicates Z: 58 55.031 2.442 1.013 0.508 0.895 0.561 CB 1.645 58 residues pruned to eliminate duplicates Z: 45 48.352 2.468 0.970 0.525 0.864 0.545 CB 1.694 45 residues pruned to eliminate duplicates Z: 48 42.894 2.409 0.898 0.522 0.872 0.574 CB 1.534 48 residues pruned to eliminate duplicates Z: 59 50.698 2.387 1.025 0.455 0.897 0.569 CB 1.609 59 residues pruned to eliminate duplicates Z: 63 58.945 2.411 1.001 0.469 0.952 0.613 CB 1.682 63 residues pruned to eliminate duplicates Z: 91 69.999 2.385 1.089 0.519 0.889 0.556 CB 1.635 91 residues pruned to eliminate duplicates Z: 58 53.944 2.408 0.986 0.477 0.930 0.509 CB 1.645 58 residues pruned to eliminate duplicates Z: 90 71.006 2.406 0.964 0.527 0.910 0.584 CB 1.705 90 residues pruned to eliminate duplicates Z: 93 64.142 2.378 0.945 0.482 0.891 0.598 CB 1.652 93 residues pruned to eliminate duplicates Z: 82 64.999 2.382 0.906 0.527 0.926 0.580 CB 1.673 82 residues pruned to eliminate duplicates Z: 60 48.242 2.331 0.960 0.474 0.881 0.525 CB 1.602 60 residues pruned to eliminate duplicates Z: 46 52.431 2.293 0.944 0.568 0.956 0.600 CB 1.718 46 residues pruned to eliminate duplicates Z: 58 54.254 2.428 0.939 0.499 0.912 0.579 CB 1.676 58 residues pruned to eliminate duplicates Z: 48 50.903 2.301 1.055 0.498 0.979 0.574 CB 1.608 48 residues pruned to eliminate duplicates Z: 81 55.296 2.367 0.908 0.416 0.913 0.637 CB 1.637 81 residues pruned to eliminate duplicates Z: 88 71.162 2.436 0.983 0.505 0.920 0.621 CB 1.708 88 residues pruned to eliminate duplicates Z: 86 74.617 2.432 1.023 0.548 0.906 0.588 CB 1.733 86 residues pruned to eliminate duplicates Z: 49 44.353 2.252 0.944 0.484 0.938 0.688 CB 1.584 49 residues pruned to eliminate duplicates Z: 91 72.876 2.408 1.079 0.536 0.911 0.567 CB 1.625 91 residues pruned to eliminate duplicates Z: 40 47.607 2.363 0.941 0.530 0.949 0.641 CB 1.702 40 residues pruned to eliminate duplicates Z: 90 73.773 2.418 1.013 0.518 0.933 0.539 CB 1.692 90 residues pruned to eliminate duplicates Z: 65 52.161 2.384 0.939 0.454 0.891 0.562 CB 1.659 65 residues pruned to eliminate duplicates Z: 49 45.081 2.272 0.978 0.489 0.917 0.542 CB 1.598 49 residues pruned to eliminate duplicates Z: 64 59.128 2.395 1.029 0.457 0.952 0.651 CB 1.682 64 residues pruned to eliminate duplicates Z: 42 47.911 2.307 1.029 0.535 0.902 0.585 CB 1.711 42 residues pruned to eliminate duplicates Z: 90 71.117 2.391 0.997 0.512 0.933 0.596 CB 1.673 90 residues pruned to eliminate duplicates Z: 95 76.595 2.393 1.066 0.520 0.926 0.564 CB 1.693 95 residues pruned to eliminate duplicates Z: 32 50.976 2.379 1.136 0.541 0.935 0.581 CB 1.850 32 residues pruned to eliminate duplicates Z: 30 53.057 2.398 1.146 0.572 0.966 0.690 CB 1.851 30 residues pruned to eliminate duplicates Z: 31 51.867 2.361 1.170 0.587 0.967 0.600 CA 1.759 31 residues pruned to eliminate duplicates Z: 91 72.832 2.402 0.982 0.529 0.933 0.633 CB 1.679 91 residues pruned to eliminate duplicates Z: 38 53.415 2.318 1.126 0.549 0.946 0.622 CB 1.796 38 residues pruned to eliminate duplicates Z: 89 71.861 2.396 0.969 0.523 0.943 0.591 CB 1.684 89 residues pruned to eliminate duplicates Z: 32 46.945 2.321 0.981 0.562 1.000 0.677 CB 1.727 32 residues pruned to eliminate duplicates Z: 88 72.876 2.432 1.000 0.507 0.931 0.529 CB 1.714 88 residues pruned to eliminate duplicates Z: 30 46.160 2.368 1.025 0.554 0.931 0.552 CA 1.821 30 residues pruned to eliminate duplicates Z: 39 49.857 2.365 0.863 0.519 1.000 0.526 CB 1.801 39 residues pruned to eliminate duplicates Z: 64 51.985 2.378 0.862 0.491 0.905 0.587 CB 1.649 64 residues pruned to eliminate duplicates Z: 32 49.563 2.339 1.047 0.620 0.968 0.710 CB 1.714 32 residues pruned to eliminate duplicates Z: 31 50.512 2.360 1.071 0.612 0.900 0.767 CB 1.887 31 residues pruned to eliminate duplicates Z: 32 51.891 2.334 1.114 0.577 0.968 0.581 CA 1.812 32 residues pruned to eliminate duplicates Z: 88 71.198 2.414 1.000 0.524 0.885 0.575 CB 1.744 88 residues pruned to eliminate duplicates Z: 21 23.313 2.160 0.866 0.488 0.900 0.450 CB 1.454 21 residues pruned to eliminate duplicates Z: 46 48.945 2.317 0.952 0.519 0.933 0.667 CB 1.696 46 residues pruned to eliminate duplicates Z: 6 16.213 2.024 1.751 0.591 0.800 0.600 N 1.491 6 residues pruned to eliminate duplicates Z: 32 47.929 2.347 1.063 0.557 0.935 0.677 CB 1.799 32 residues pruned to eliminate duplicates Z: 33 57.424 2.333 1.165 0.573 1.000 0.844 CB 1.873 31 residues pruned to eliminate duplicates Z: 6 2.501 1.366 0.836 0.292 0.800 0.200 CA 0.703 Z: 6 5.241 1.558 0.833 0.352 0.800 0.200 O 1.204 6 residues pruned to eliminate duplicates Z: 6 2.446 1.539 0.020 0.189 0.800 0.200 O 1.265 6 residues pruned to eliminate duplicates Z: 28 26.789 2.074 0.577 0.570 0.963 0.778 CB 1.529 28 residues pruned to eliminate duplicates Z: 64 58.486 2.246 0.948 0.564 0.937 0.683 CB 1.691 69 residues pruned to eliminate duplicates Z: 6 3.106 1.456 0.569 0.204 0.800 0.200 N 1.080 6 residues pruned to eliminate duplicates Z: 21 29.308 2.095 0.742 0.630 1.000 0.900 CB 1.589 19 residues pruned to eliminate duplicates Z: 8 8.327 1.895 0.373 0.633 0.714 0.571 O 1.495 8 residues pruned to eliminate duplicates Z: 19 33.697 2.207 0.822 0.717 1.000 0.889 CB 1.623 21 residues pruned to eliminate duplicates Z: 7 11.212 1.632 1.153 0.489 1.000 0.833 CA 1.317 7 residues pruned to eliminate duplicates Z: 27 27.967 2.053 0.767 0.495 0.962 0.538 CB 1.581 27 residues pruned to eliminate duplicates Z: 21 25.461 1.985 0.958 0.613 1.000 0.750 CB 1.316 21 residues pruned to eliminate duplicates Z: 57 60.056 2.214 1.095 0.561 0.946 0.714 CB 1.724 62 residues pruned to eliminate duplicates Z: 14 22.367 2.002 0.824 0.686 0.923 0.692 CA 1.551 Z: 10 26.704 2.180 0.920 0.809 1.000 0.778 CA 1.625 11 residues pruned to eliminate duplicates Z: 9 26.308 2.144 0.947 0.896 1.000 0.750 CA 1.596 9 residues pruned to eliminate duplicates Z: 18 16.956 2.007 0.478 0.513 0.941 0.529 CA 1.454 18 residues pruned to eliminate duplicates Z: 18 17.393 1.964 0.495 0.538 0.941 0.529 CA 1.471 18 residues pruned to eliminate duplicates Z: 29 19.164 1.867 0.834 0.453 0.750 0.464 CB 1.480 13 residues pruned to eliminate duplicates Z: 10 23.005 1.935 0.872 0.889 1.000 0.556 CA 1.525 10 residues pruned to eliminate duplicates Z: 15 14.315 1.932 0.621 0.515 0.857 0.643 CB 1.404 15 residues pruned to eliminate duplicates Z: 18 17.224 2.018 0.602 0.526 0.882 0.412 CB 1.427 14 residues pruned to eliminate duplicates Z: 11 20.307 2.007 0.781 0.815 0.900 0.900 CB 1.518 11 residues pruned to eliminate duplicates Z: 16 11.099 1.863 0.475 0.440 0.800 0.400 CB 1.386 16 residues pruned to eliminate duplicates Z: 15 12.154 1.889 0.361 0.463 0.857 0.357 CB 1.531 14 residues pruned to eliminate duplicates 359 residues left after pruning, divided into chains as follows: A: 7 B: 28 C: 126 D: 172 E: 12 F: 14 CC for partial structure against native data = 35.49 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.585, Connect. = 0.705 for dens.mod. cycle 1 = 0.300, Contrast = 0.687, Connect. = 0.739 for dens.mod. cycle 2 = 0.300, Contrast = 0.834, Connect. = 0.775 for dens.mod. cycle 3 = 0.300, Contrast = 0.862, Connect. = 0.778 for dens.mod. cycle 4 = 0.300, Contrast = 0.884, Connect. = 0.781 for dens.mod. cycle 5 = 0.300, Contrast = 0.893, Connect. = 0.783 for dens.mod. cycle 6 = 0.300, Contrast = 0.902, Connect. = 0.784 for dens.mod. cycle 7 = 0.300, Contrast = 0.905, Connect. = 0.785 for dens.mod. cycle 8 = 0.300, Contrast = 0.908, Connect. = 0.786 for dens.mod. cycle 9 = 0.300, Contrast = 0.908, Connect. = 0.787 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2106 peaks > 0.5 sigma used to seed fragment search Space for about 710 unique residues taking solvent into account 466 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 29.476 2.608 0.640 0.919 0.889 0.778 CA 1.821 B: 14 25.080 2.397 0.439 0.912 0.923 0.846 CA 1.547 14 residues pruned to eliminate duplicates C: 16 40.065 2.475 0.832 0.926 0.933 0.800 CB 1.714 D: 15 34.291 2.452 0.993 0.857 0.857 0.857 CB 1.613 10 residues pruned to eliminate duplicates E: 91 65.371 2.348 0.871 0.530 0.922 0.522 CB 1.650 16 residues pruned to eliminate duplicates F: 15 42.361 2.447 1.086 0.820 1.000 0.786 CB 1.680 15 residues pruned to eliminate duplicates G: 16 41.043 2.437 0.767 0.940 1.000 0.867 CA 1.709 14 residues pruned to eliminate duplicates H: 92 76.411 2.419 1.064 0.517 0.945 0.626 CB 1.670 91 residues pruned to eliminate duplicates I: 10 12.975 1.946 0.927 0.410 0.778 0.556 N 1.629 J: 14 42.997 2.580 0.828 0.914 1.000 0.923 CA 1.788 14 residues pruned to eliminate duplicates K: 52 40.234 2.118 1.021 0.456 0.961 0.627 CB 1.432 9 residues pruned to eliminate duplicates L: 16 34.800 2.405 0.749 0.901 0.933 0.733 CB 1.634 16 residues pruned to eliminate duplicates M: 28 52.156 2.532 1.013 0.657 0.926 0.630 CB 1.839 20 residues pruned to eliminate duplicates N: 16 41.318 2.430 0.914 0.928 0.933 0.867 CB 1.721 16 residues pruned to eliminate duplicates O: 14 32.947 2.275 0.965 0.861 0.923 0.692 CB 1.627 P: 56 49.494 2.415 0.869 0.503 0.891 0.673 CB 1.654 56 residues pruned to eliminate duplicates Q: 89 66.709 2.398 0.858 0.535 0.920 0.534 CB 1.676 89 residues pruned to eliminate duplicates R: 28 23.975 2.020 0.713 0.533 0.889 0.630 CB 1.451 10 residues pruned to eliminate duplicates S: 84 70.322 2.435 0.905 0.545 0.916 0.590 CB 1.740 84 residues pruned to eliminate duplicates T: 34 29.405 2.060 0.870 0.557 0.909 0.727 CB 1.383 37 residues pruned to eliminate duplicates U: 17 42.889 2.375 1.264 0.935 0.938 0.688 CB 1.482 17 residues pruned to eliminate duplicates V: 14 31.628 2.259 0.860 0.911 1.000 0.923 CA 1.480 14 residues pruned to eliminate duplicates W: 14 40.615 2.430 0.933 0.907 1.000 0.692 CA 1.705 14 residues pruned to eliminate duplicates X: 17 38.210 2.355 0.966 0.896 0.938 0.875 CB 1.576 17 residues pruned to eliminate duplicates Y: 30 50.803 2.459 1.151 0.609 0.931 0.448 CB 1.727 30 residues pruned to eliminate duplicates Z: 9 19.249 2.039 0.809 0.848 0.875 0.625 CB 1.564 Z: 61 51.522 2.188 0.843 0.563 0.983 0.650 CB 1.578 61 residues pruned to eliminate duplicates Z: 16 40.489 2.395 0.973 0.897 0.933 0.467 CB 1.696 16 residues pruned to eliminate duplicates Z: 18 41.950 2.292 1.043 0.915 1.000 0.882 CB 1.536 18 residues pruned to eliminate duplicates Z: 63 63.126 2.403 0.959 0.526 0.952 0.645 CB 1.744 63 residues pruned to eliminate duplicates Z: 31 26.735 2.252 0.913 0.256 0.933 0.533 CB 1.606 31 residues pruned to eliminate duplicates Z: 14 31.188 2.435 0.616 0.938 1.000 0.846 CA 1.529 14 residues pruned to eliminate duplicates Z: 13 18.383 2.182 0.296 0.692 0.917 0.667 CB 1.719 13 residues pruned to eliminate duplicates Z: 89 81.750 2.443 1.009 0.542 0.955 0.648 CB 1.785 89 residues pruned to eliminate duplicates Z: 14 22.519 2.118 0.731 0.753 0.846 0.615 CA 1.607 14 residues pruned to eliminate duplicates Z: 59 52.736 2.421 0.933 0.516 0.914 0.621 CB 1.593 59 residues pruned to eliminate duplicates Z: 41 54.234 2.392 1.076 0.540 0.975 0.725 CB 1.703 41 residues pruned to eliminate duplicates Z: 16 43.648 2.381 1.069 0.913 1.000 0.467 CA 1.619 16 residues pruned to eliminate duplicates Z: 15 23.865 2.131 0.630 0.915 0.929 0.857 CA 1.397 15 residues pruned to eliminate duplicates Z: 12 32.059 2.120 1.190 0.863 1.000 0.818 CA 1.527 12 residues pruned to eliminate duplicates Z: 15 56.859 2.447 1.379 0.945 1.000 0.429 CB 1.806 15 residues pruned to eliminate duplicates Z: 32 43.246 2.284 1.047 0.551 0.903 0.484 CB 1.749 32 residues pruned to eliminate duplicates Z: 27 38.477 2.201 0.917 0.632 0.923 0.654 CB 1.712 Z: 9 23.631 2.162 0.989 0.853 0.875 0.875 CA 1.641 9 residues pruned to eliminate duplicates Z: 17 29.417 2.323 0.488 0.905 0.938 0.812 CB 1.616 17 residues pruned to eliminate duplicates Z: 15 46.520 2.483 1.289 0.880 1.000 0.500 CA 1.585 15 residues pruned to eliminate duplicates Z: 15 37.647 2.192 0.977 0.923 1.000 0.714 CA 1.632 14 residues pruned to eliminate duplicates Z: 13 29.631 2.300 0.757 0.778 1.000 0.583 CA 1.657 13 residues pruned to eliminate duplicates Z: 14 20.691 2.011 0.523 0.830 1.000 0.923 CB 1.409 14 residues pruned to eliminate duplicates Z: 17 31.114 2.287 0.813 0.839 0.938 0.688 CB 1.495 17 residues pruned to eliminate duplicates Z: 11 30.395 2.191 1.225 0.779 1.000 1.000 CA 1.542 11 residues pruned to eliminate duplicates Z: 16 27.243 2.407 0.315 0.933 0.933 0.867 CB 1.663 16 residues pruned to eliminate duplicates Z: 14 23.690 2.167 0.566 0.903 1.000 0.615 CA 1.380 14 residues pruned to eliminate duplicates Z: 15 27.725 2.308 0.607 0.887 0.857 0.786 CB 1.680 15 residues pruned to eliminate duplicates Z: 10 19.543 2.005 0.639 0.875 0.889 0.778 CA 1.622 Z: 89 68.333 2.349 0.939 0.544 0.920 0.602 CB 1.663 89 residues pruned to eliminate duplicates Z: 13 24.772 2.267 0.711 0.765 0.917 0.667 CA 1.589 13 residues pruned to eliminate duplicates Z: 90 70.130 2.422 0.957 0.536 0.876 0.596 CB 1.727 90 residues pruned to eliminate duplicates Z: 102 56.069 2.304 0.821 0.491 0.871 0.584 CB 1.540 102 residues pruned to eliminate duplicates Z: 60 48.367 2.418 0.860 0.508 0.864 0.576 CB 1.608 60 residues pruned to eliminate duplicates Z: 15 20.735 2.068 0.291 0.855 1.000 0.571 CA 1.532 15 residues pruned to eliminate duplicates Z: 7 10.759 2.017 0.862 0.552 0.667 0.500 CA 1.667 7 residues pruned to eliminate duplicates Z: 60 46.162 2.198 0.681 0.536 0.949 0.627 CB 1.655 60 residues pruned to eliminate duplicates Z: 12 9.398 1.988 0.377 0.405 0.727 0.545 CB 1.573 12 residues pruned to eliminate duplicates Z: 16 27.457 2.007 0.732 0.924 1.000 0.867 CA 1.431 16 residues pruned to eliminate duplicates Z: 19 32.235 2.180 0.794 0.696 1.000 0.611 CA 1.624 19 residues pruned to eliminate duplicates Z: 29 40.887 2.173 0.952 0.609 1.000 0.607 CB 1.643 27 residues pruned to eliminate duplicates Z: 15 54.547 2.508 1.242 0.937 1.000 0.286 CB 1.805 15 residues pruned to eliminate duplicates Z: 15 25.780 2.152 0.672 0.919 0.929 0.929 CA 1.452 15 residues pruned to eliminate duplicates Z: 30 29.251 2.063 0.788 0.554 0.897 0.517 CB 1.559 30 residues pruned to eliminate duplicates Z: 14 21.477 2.029 0.706 0.767 0.923 0.846 CA 1.471 14 residues pruned to eliminate duplicates Z: 15 29.647 2.413 0.605 0.925 1.000 0.929 CA 1.436 15 residues pruned to eliminate duplicates Z: 12 21.278 2.124 0.571 0.795 1.000 0.818 CB 1.485 12 residues pruned to eliminate duplicates Z: 9 15.873 2.162 0.280 0.910 1.000 0.875 CA 1.439 9 residues pruned to eliminate duplicates 6 1.787 1.696 0.283 0.163 0.600 0.200 CB 0.923 ? Z: 14 25.304 2.136 0.525 0.797 1.000 0.615 CB 1.660 14 residues pruned to eliminate duplicates Z: 16 41.283 2.486 0.707 0.931 1.000 0.867 CA 1.756 16 residues pruned to eliminate duplicates Z: 19 27.319 2.298 0.514 0.798 0.889 0.778 CB 1.604 19 residues pruned to eliminate duplicates Z: 85 58.812 2.285 0.933 0.436 0.929 0.476 CB 1.672 104 residues pruned to eliminate duplicates Z: 14 29.102 2.254 0.598 0.905 1.000 0.692 CB 1.595 14 residues pruned to eliminate duplicates Z: 119 75.871 2.353 0.982 0.485 0.932 0.653 CB 1.632 119 residues pruned to eliminate duplicates Z: 33 39.964 2.313 0.813 0.537 0.938 0.531 CB 1.734 33 residues pruned to eliminate duplicates Z: 29 42.538 2.155 0.999 0.590 1.000 0.607 CB 1.711 28 residues pruned to eliminate duplicates Z: 98 65.881 2.340 0.843 0.514 0.907 0.629 CB 1.686 98 residues pruned to eliminate duplicates Z: 14 18.832 2.027 0.484 0.821 1.000 0.846 CB 1.315 14 residues pruned to eliminate duplicates Z: 9 21.147 2.171 0.791 0.853 0.875 0.875 CB 1.625 9 residues pruned to eliminate duplicates Z: 37 51.196 2.390 1.161 0.665 0.889 0.417 CB 1.594 37 residues pruned to eliminate duplicates Z: 6 5.149 2.223 -0.356 0.654 0.800 0.400 CB 1.742 Z: 6 12.738 2.024 1.041 0.631 0.800 0.600 CA 1.525 Z: 56 42.220 2.358 0.893 0.475 0.891 0.636 CB 1.469 56 residues pruned to eliminate duplicates Z: 51 41.866 2.207 1.043 0.467 0.840 0.640 CB 1.617 51 residues pruned to eliminate duplicates Z: 49 38.486 2.039 0.954 0.507 0.958 0.583 CB 1.445 49 residues pruned to eliminate duplicates Z: 53 22.920 1.968 0.554 0.412 0.846 0.577 CB 1.347 Z: 14 33.631 2.255 0.893 0.920 1.000 0.769 CA 1.539 14 residues pruned to eliminate duplicates Z: 41 32.818 2.145 0.724 0.535 0.850 0.600 CB 1.596 41 residues pruned to eliminate duplicates Z: 10 18.056 1.928 1.300 0.690 0.889 0.778 CA 1.283 10 residues pruned to eliminate duplicates Z: 130 77.511 2.359 0.810 0.509 0.922 0.674 CB 1.716 130 residues pruned to eliminate duplicates Z: 6 10.098 1.514 0.738 0.869 1.000 1.000 O 1.253 6 residues pruned to eliminate duplicates Z: 16 28.374 1.956 0.826 0.894 1.000 0.800 CA 1.472 Z: 9 13.116 1.806 0.863 0.473 1.000 0.625 CA 1.417 9 residues pruned to eliminate duplicates Z: 12 20.852 2.091 0.660 0.746 1.000 0.727 CB 1.453 12 residues pruned to eliminate duplicates Z: 46 55.227 2.289 1.050 0.569 0.978 0.667 CB 1.678 46 residues pruned to eliminate duplicates Z: 32 25.020 2.015 0.601 0.599 0.903 0.581 CB 1.403 32 residues pruned to eliminate duplicates Z: 14 16.959 1.940 0.548 0.882 0.923 0.462 CB 1.227 14 residues pruned to eliminate duplicates Z: 134 74.733 2.328 0.827 0.510 0.925 0.677 CB 1.632 134 residues pruned to eliminate duplicates Z: 30 33.464 2.163 0.772 0.596 0.931 0.552 CB 1.589 15 residues pruned to eliminate duplicates Z: 12 19.215 2.184 0.351 0.833 0.818 0.545 CA 1.800 12 residues pruned to eliminate duplicates Z: 29 32.759 2.213 0.751 0.644 0.857 0.464 CB 1.629 30 residues pruned to eliminate duplicates Z: 6 4.105 1.861 0.712 0.446 0.400 0.400 CB 1.523 Z: 10 17.262 2.255 0.576 0.590 1.000 0.667 CB 1.485 Z: 15 10.642 1.817 0.712 0.406 0.786 0.500 CA 1.285 15 residues pruned to eliminate duplicates Z: 31 31.557 2.047 0.711 0.619 0.933 0.633 CB 1.575 32 residues pruned to eliminate duplicates Z: 115 78.300 2.347 0.992 0.544 0.912 0.658 CB 1.647 115 residues pruned to eliminate duplicates Z: 72 52.852 2.382 0.831 0.461 0.887 0.592 CB 1.687 72 residues pruned to eliminate duplicates Z: 14 37.238 2.283 1.209 0.906 1.000 0.692 CB 1.457 14 residues pruned to eliminate duplicates Z: 162 76.440 2.249 0.892 0.488 0.919 0.578 CB 1.559 162 residues pruned to eliminate duplicates Z: 18 35.054 2.254 0.796 0.909 0.941 0.765 CA 1.584 18 residues pruned to eliminate duplicates Z: 25 29.139 2.034 0.874 0.626 0.958 0.667 CB 1.447 25 residues pruned to eliminate duplicates Z: 26 28.615 2.046 0.671 0.644 0.960 0.680 CB 1.524 26 residues pruned to eliminate duplicates Z: 11 15.535 1.905 0.652 0.794 0.900 0.700 CA 1.341 11 residues pruned to eliminate duplicates Z: 29 35.383 2.128 0.720 0.634 0.929 0.607 CB 1.734 29 residues pruned to eliminate duplicates Z: 19 13.318 2.089 0.578 0.257 0.833 0.611 CB 1.509 19 residues pruned to eliminate duplicates Z: 80 50.748 2.334 0.756 0.439 0.924 0.646 CB 1.606 80 residues pruned to eliminate duplicates Z: 9 19.369 2.143 0.816 0.818 0.875 0.500 CA 1.527 9 residues pruned to eliminate duplicates Z: 7 2.551 1.968 0.231 0.624 0.833 0.500 CB 0.459 Z: 65 57.031 2.308 0.908 0.483 0.938 0.641 CB 1.757 65 residues pruned to eliminate duplicates Z: 8 13.136 2.151 0.737 0.628 1.000 0.857 CB 1.177 Z: 16 25.052 2.052 0.738 0.904 0.933 0.533 CB 1.385 16 residues pruned to eliminate duplicates Z: 14 29.326 2.279 0.640 0.919 1.000 0.846 CA 1.534 14 residues pruned to eliminate duplicates Z: 91 69.021 2.435 0.998 0.509 0.889 0.622 CB 1.666 91 residues pruned to eliminate duplicates Z: 9 21.707 2.118 1.013 0.876 0.875 0.750 CA 1.496 9 residues pruned to eliminate duplicates Z: 16 18.649 1.985 0.402 0.888 0.933 0.733 CB 1.336 16 residues pruned to eliminate duplicates Z: 12 17.966 2.103 0.451 0.807 1.000 0.636 CB 1.359 12 residues pruned to eliminate duplicates Z: 11 18.578 2.150 0.573 0.792 1.000 0.600 CB 1.344 11 residues pruned to eliminate duplicates Z: 7 3.801 1.532 0.157 0.424 0.833 0.500 N 1.137 Z: 7 4.433 1.808 0.302 0.392 0.833 0.667 CB 1.035 7 residues pruned to eliminate duplicates Z: 14 31.609 2.215 1.059 0.908 0.923 0.692 CA 1.479 14 residues pruned to eliminate duplicates Z: 33 24.322 2.233 0.618 0.513 0.844 0.344 CB 1.393 33 residues pruned to eliminate duplicates Z: 10 17.763 1.917 0.731 0.817 0.889 0.778 CA 1.524 10 residues pruned to eliminate duplicates Z: 84 67.016 2.393 0.922 0.496 0.940 0.627 CB 1.709 84 residues pruned to eliminate duplicates Z: 31 43.834 2.339 0.884 0.562 0.933 0.733 CA 1.832 31 residues pruned to eliminate duplicates Z: 9 17.176 2.037 0.773 0.637 1.000 0.625 CA 1.478 9 residues pruned to eliminate duplicates Z: 10 6.762 1.852 0.053 0.440 0.778 0.556 CA 1.580 Z: 14 23.187 2.014 0.602 0.815 0.923 0.692 CB 1.642 14 residues pruned to eliminate duplicates Z: 16 22.167 2.041 0.363 0.913 1.000 0.867 CB 1.456 16 residues pruned to eliminate duplicates Z: 6 11.833 1.962 0.543 0.863 1.000 0.800 CA 1.283 6 residues pruned to eliminate duplicates Z: 15 21.698 1.842 0.797 0.906 1.000 0.857 CB 1.246 Z: 13 20.941 2.089 0.676 0.771 1.000 0.500 CA 1.359 13 residues pruned to eliminate duplicates Z: 17 26.713 1.991 0.806 0.905 1.000 0.625 CB 1.322 17 residues pruned to eliminate duplicates Z: 88 69.784 2.409 0.941 0.544 0.908 0.586 CB 1.687 88 residues pruned to eliminate duplicates Z: 6 8.759 2.031 0.509 0.833 0.800 0.600 CA 1.198 6 residues pruned to eliminate duplicates Z: 6 2.738 1.914 0.295 0.292 0.600 0.600 CB 1.039 Z: 17 16.616 1.873 0.290 0.912 1.000 0.938 CA 1.217 17 residues pruned to eliminate duplicates Z: 30 49.112 2.425 1.169 0.566 0.931 0.586 CB 1.747 30 residues pruned to eliminate duplicates Z: 23 28.579 1.997 0.796 0.631 1.000 0.591 CB 1.502 23 residues pruned to eliminate duplicates Z: 9 6.414 1.976 -0.101 0.625 0.875 0.625 CB 1.297 7 residues pruned to eliminate duplicates Z: 114 62.789 2.347 0.843 0.462 0.885 0.566 CB 1.603 114 residues pruned to eliminate duplicates Z: 75 37.500 2.040 0.575 0.502 0.892 0.622 CB 1.518 75 residues pruned to eliminate duplicates Z: 30 17.468 1.919 0.628 0.477 0.862 0.621 CB 1.233 18 residues pruned to eliminate duplicates Z: 15 24.167 2.077 0.544 0.908 1.000 0.643 CB 1.431 15 residues pruned to eliminate duplicates Z: 31 27.240 1.991 0.644 0.511 0.967 0.633 CB 1.555 31 residues pruned to eliminate duplicates Z: 11 25.622 2.298 0.649 0.738 1.000 0.600 CB 1.728 11 residues pruned to eliminate duplicates Z: 22 31.650 2.108 0.879 0.686 0.905 0.667 CB 1.625 23 residues pruned to eliminate duplicates Z: 6 6.539 1.817 0.404 0.673 0.800 0.800 CB 1.222 Z: 17 40.956 2.376 1.102 0.915 0.938 0.688 CB 1.546 17 residues pruned to eliminate duplicates Z: 8 7.853 1.819 0.836 0.344 1.000 0.429 N 1.053 Z: 58 44.750 2.387 0.811 0.477 0.877 0.596 CB 1.600 58 residues pruned to eliminate duplicates Z: 15 17.836 1.840 0.510 0.891 1.000 0.857 CB 1.233 15 residues pruned to eliminate duplicates Z: 12 24.235 2.050 0.808 0.909 1.000 0.909 CA 1.399 12 residues pruned to eliminate duplicates Z: 6 9.656 1.709 0.972 0.776 1.000 0.400 CB 1.005 6 residues pruned to eliminate duplicates Z: 12 19.349 1.880 0.923 0.726 1.000 0.909 CB 1.316 Z: 14 16.984 1.921 0.479 0.911 0.923 0.846 CB 1.273 14 residues pruned to eliminate duplicates Z: 16 26.026 1.938 0.757 0.907 1.000 0.867 CA 1.403 16 residues pruned to eliminate duplicates Z: 15 23.899 2.291 0.657 0.575 1.000 0.571 CA 1.565 15 residues pruned to eliminate duplicates Z: 15 20.069 1.864 0.773 0.923 1.000 0.786 CB 1.140 15 residues pruned to eliminate duplicates Z: 16 13.744 2.024 0.487 0.477 0.933 0.533 CB 1.292 16 residues pruned to eliminate duplicates Z: 53 50.763 2.200 0.755 0.577 1.000 0.635 CB 1.694 93 residues pruned to eliminate duplicates Z: 13 39.252 2.547 0.747 0.918 1.000 0.917 CA 1.796 13 residues pruned to eliminate duplicates Z: 8 7.001 1.850 0.225 0.352 0.857 0.571 N 1.599 8 residues pruned to eliminate duplicates Z: 14 7.149 1.721 0.384 0.400 0.769 0.538 CB 1.203 Z: 86 68.587 2.380 1.004 0.532 0.906 0.600 CB 1.669 86 residues pruned to eliminate duplicates Z: 6 7.369 1.895 0.518 0.699 1.000 0.800 CB 0.956 Z: 27 22.851 2.052 0.539 0.638 0.846 0.538 CB 1.474 27 residues pruned to eliminate duplicates Z: 36 51.348 2.381 1.029 0.558 0.971 0.600 CA 1.749 36 residues pruned to eliminate duplicates Z: 7 3.125 1.764 -0.003 0.466 0.667 0.667 O 1.125 Z: 29 30.520 2.042 0.756 0.630 0.964 0.821 CB 1.476 10 residues pruned to eliminate duplicates Z: 28 18.377 2.043 0.702 0.378 0.889 0.593 CB 1.304 10 residues pruned to eliminate duplicates Z: 20 31.858 2.107 0.932 0.632 1.000 0.789 CB 1.586 20 residues pruned to eliminate duplicates Z: 27 37.883 2.220 0.791 0.653 1.000 0.500 CB 1.621 27 residues pruned to eliminate duplicates Z: 16 25.259 1.916 0.652 0.914 1.000 0.533 CA 1.457 16 residues pruned to eliminate duplicates Z: 16 20.641 2.020 0.386 0.924 0.933 0.667 CB 1.432 16 residues pruned to eliminate duplicates Z: 20 12.191 1.982 0.739 0.452 0.789 0.474 CB 1.080 20 residues pruned to eliminate duplicates Z: 12 23.490 2.423 0.879 0.536 0.909 0.818 CB 1.653 12 residues pruned to eliminate duplicates Z: 30 18.724 1.976 0.538 0.526 0.897 0.621 CB 1.244 30 residues pruned to eliminate duplicates Z: 87 62.932 2.332 0.920 0.504 0.930 0.628 CB 1.622 87 residues pruned to eliminate duplicates Z: 57 47.377 2.186 0.805 0.595 1.000 0.679 CB 1.465 88 residues pruned to eliminate duplicates Z: 44 21.987 1.850 0.710 0.484 0.884 0.581 CB 1.219 44 residues pruned to eliminate duplicates Z: 116 76.971 2.381 0.905 0.490 0.948 0.583 CB 1.686 116 residues pruned to eliminate duplicates Z: 17 18.411 1.939 0.289 0.901 1.000 0.938 CA 1.314 17 residues pruned to eliminate duplicates Z: 25 33.341 1.987 0.979 0.710 1.000 0.750 CB 1.430 16 residues pruned to eliminate duplicates Z: 48 32.294 1.939 0.813 0.496 0.979 0.745 CB 1.374 62 residues pruned to eliminate duplicates Z: 30 15.295 1.925 0.571 0.397 0.862 0.517 CB 1.214 29 residues pruned to eliminate duplicates Z: 14 16.791 1.854 0.545 0.858 1.000 0.538 CB 1.197 14 residues pruned to eliminate duplicates Z: 58 52.791 2.405 0.940 0.516 0.877 0.579 CB 1.681 58 residues pruned to eliminate duplicates Z: 11 15.923 2.058 0.618 0.790 0.800 0.800 CB 1.465 11 residues pruned to eliminate duplicates Z: 86 66.660 2.418 0.994 0.513 0.882 0.459 CB 1.678 86 residues pruned to eliminate duplicates Z: 46 37.450 2.179 0.772 0.493 0.911 0.578 CB 1.597 46 residues pruned to eliminate duplicates Z: 76 29.920 2.024 0.516 0.420 0.907 0.613 CB 1.350 74 residues pruned to eliminate duplicates Z: 43 39.990 2.169 0.865 0.504 0.881 0.571 CB 1.724 43 residues pruned to eliminate duplicates Z: 10 16.616 1.983 0.779 0.853 0.889 0.667 CA 1.306 10 residues pruned to eliminate duplicates Z: 9 8.564 1.799 0.030 0.785 1.000 0.625 CB 1.272 9 residues pruned to eliminate duplicates Z: 14 17.811 1.987 0.467 0.784 1.000 0.538 CB 1.320 14 residues pruned to eliminate duplicates Z: 10 20.936 2.003 0.921 0.808 0.889 0.667 CB 1.561 9 residues pruned to eliminate duplicates Z: 8 12.124 1.756 0.737 0.691 1.000 0.571 O 1.261 Z: 15 20.458 1.878 0.909 0.892 0.929 0.786 CB 1.180 15 residues pruned to eliminate duplicates Z: 24 16.823 1.998 0.746 0.383 0.870 0.609 CB 1.310 24 residues pruned to eliminate duplicates Z: 14 27.196 2.013 0.820 0.911 1.000 0.692 CA 1.458 14 residues pruned to eliminate duplicates Z: 38 48.569 2.372 0.824 0.549 1.000 0.622 CB 1.759 38 residues pruned to eliminate duplicates Z: 15 33.993 2.015 1.140 0.943 1.000 0.786 CB 1.460 15 residues pruned to eliminate duplicates Z: 86 69.777 2.404 0.976 0.548 0.929 0.576 CB 1.637 86 residues pruned to eliminate duplicates Z: 96 76.189 2.421 0.918 0.529 0.926 0.600 CB 1.765 96 residues pruned to eliminate duplicates Z: 9 4.871 1.649 0.515 0.368 0.750 0.625 CB 1.060 Z: 10 19.617 2.087 0.540 0.901 1.000 0.889 CA 1.453 10 residues pruned to eliminate duplicates Z: 14 15.510 1.906 0.308 0.771 1.000 0.923 CB 1.357 14 residues pruned to eliminate duplicates Z: 18 19.307 1.849 0.425 0.921 1.000 0.941 CB 1.250 18 residues pruned to eliminate duplicates Z: 17 18.414 1.922 0.372 0.886 1.000 0.750 CA 1.260 17 residues pruned to eliminate duplicates Z: 21 12.718 1.817 0.293 0.616 1.000 0.800 CB 1.085 21 residues pruned to eliminate duplicates Z: 10 19.962 2.180 0.461 0.598 1.000 0.667 CA 1.903 10 residues pruned to eliminate duplicates Z: 17 15.655 2.135 0.558 0.528 0.875 0.562 CB 1.308 17 residues pruned to eliminate duplicates Z: 13 12.377 1.905 0.855 0.508 0.917 0.667 CB 1.094 12 residues pruned to eliminate duplicates Z: 16 18.000 1.777 0.623 0.831 1.000 0.600 CB 1.210 16 residues pruned to eliminate duplicates Z: 58 56.125 2.227 0.903 0.573 0.947 0.684 CB 1.726 58 residues pruned to eliminate duplicates Z: 12 10.341 1.877 0.553 0.306 0.909 0.727 CB 1.459 12 residues pruned to eliminate duplicates Z: 13 20.200 2.060 0.455 0.813 1.000 0.750 CB 1.482 13 residues pruned to eliminate duplicates Z: 9 4.096 1.614 0.601 0.296 0.875 0.500 CB 0.805 9 residues pruned to eliminate duplicates Z: 59 49.892 2.358 0.923 0.488 0.914 0.517 CB 1.600 59 residues pruned to eliminate duplicates Z: 14 16.240 1.886 0.364 0.898 0.923 0.769 CB 1.357 14 residues pruned to eliminate duplicates Z: 18 15.845 1.871 0.759 0.598 0.882 0.647 CB 1.206 27 residues pruned to eliminate duplicates Z: 12 11.989 1.981 0.349 0.793 0.818 0.545 CB 1.278 12 residues pruned to eliminate duplicates Z: 6 4.626 1.679 0.773 0.451 0.600 0.600 CB 1.218 6 residues pruned to eliminate duplicates Z: 42 24.591 1.956 0.540 0.497 0.927 0.488 CB 1.379 42 residues pruned to eliminate duplicates Z: 15 25.012 1.870 0.824 0.926 1.000 0.714 CB 1.374 15 residues pruned to eliminate duplicates Z: 42 53.712 2.303 1.048 0.543 0.976 0.659 CB 1.748 42 residues pruned to eliminate duplicates Z: 21 18.740 2.040 0.728 0.471 0.950 0.650 CB 1.289 21 residues pruned to eliminate duplicates Z: 8 5.326 1.700 0.134 0.676 0.857 0.714 CB 1.036 8 residues pruned to eliminate duplicates Z: 31 17.479 1.968 0.511 0.298 0.967 0.533 CB 1.392 31 residues pruned to eliminate duplicates Z: 11 22.332 1.865 0.794 0.894 1.000 0.800 CA 1.515 11 residues pruned to eliminate duplicates Z: 16 19.871 2.008 0.625 0.891 1.000 0.533 CB 1.131 16 residues pruned to eliminate duplicates Z: 37 44.765 2.214 1.008 0.558 0.944 0.639 CB 1.680 37 residues pruned to eliminate duplicates Z: 16 22.133 2.037 0.559 0.944 0.933 0.600 CA 1.335 16 residues pruned to eliminate duplicates Z: 22 18.024 1.965 0.668 0.588 0.952 0.667 CB 1.158 Z: 18 18.608 1.939 0.374 0.827 0.941 0.824 CB 1.357 18 residues pruned to eliminate duplicates Z: 7 6.230 2.136 -0.118 0.586 0.833 0.667 CB 1.491 7 residues pruned to eliminate duplicates Z: 9 21.328 2.192 0.804 0.888 0.875 0.500 CB 1.570 9 residues pruned to eliminate duplicates Z: 10 16.746 1.951 0.748 0.771 0.889 0.889 CB 1.448 10 residues pruned to eliminate duplicates Z: 28 47.000 2.200 1.042 0.666 1.000 0.630 CB 1.726 29 residues pruned to eliminate duplicates Z: 7 7.386 1.617 0.634 0.575 1.000 0.667 CB 1.062 7 residues pruned to eliminate duplicates Z: 29 15.001 1.935 0.426 0.396 0.893 0.500 CB 1.285 30 residues pruned to eliminate duplicates Z: 17 32.707 1.935 1.126 0.899 1.000 0.812 CA 1.421 17 residues pruned to eliminate duplicates Z: 17 5.822 1.804 -0.021 0.315 0.812 0.500 CB 1.244 Z: 6 9.923 1.950 0.531 0.606 1.000 0.800 O 1.344 Z: 16 8.056 1.846 0.752 0.505 0.800 0.600 CB 0.800 22 residues pruned to eliminate duplicates Z: 10 20.034 1.947 0.913 0.894 0.889 0.667 CA 1.447 9 residues pruned to eliminate duplicates Z: 6 8.839 1.869 0.548 0.749 0.800 0.600 O 1.367 6 residues pruned to eliminate duplicates Z: 11 9.387 2.010 0.056 0.603 0.900 0.600 CB 1.409 Z: 52 42.185 2.159 0.938 0.446 0.980 0.706 CB 1.523 52 residues pruned to eliminate duplicates Z: 35 17.348 1.848 0.540 0.503 0.853 0.647 CB 1.222 21 residues pruned to eliminate duplicates Z: 36 33.121 2.196 0.991 0.393 0.914 0.514 CB 1.569 36 residues pruned to eliminate duplicates Z: 9 23.456 2.130 0.706 0.892 1.000 0.625 CA 1.640 10 residues pruned to eliminate duplicates Z: 15 8.783 1.851 0.560 0.323 0.714 0.500 CB 1.383 15 residues pruned to eliminate duplicates Z: 30 42.193 2.408 0.791 0.579 0.931 0.552 CB 1.807 33 residues pruned to eliminate duplicates Z: 76 41.522 2.080 0.720 0.526 0.893 0.560 CB 1.462 76 residues pruned to eliminate duplicates Z: 9 3.208 1.763 -0.121 0.519 0.750 0.500 CB 0.957 Z: 13 27.562 2.245 0.704 0.801 1.000 0.833 CA 1.598 13 residues pruned to eliminate duplicates Z: 6 5.048 1.401 0.073 0.826 1.000 0.600 CB 1.133 Z: 41 52.320 2.446 0.887 0.586 0.925 0.550 CB 1.783 41 residues pruned to eliminate duplicates Z: 85 64.580 2.384 0.729 0.561 0.929 0.643 CB 1.735 85 residues pruned to eliminate duplicates Z: 30 22.808 2.006 0.586 0.555 0.931 0.828 CB 1.354 36 residues pruned to eliminate duplicates Z: 29 31.541 2.297 0.641 0.427 1.000 0.643 CB 1.706 29 residues pruned to eliminate duplicates Z: 22 14.627 1.927 0.759 0.542 0.905 0.762 CB 0.999 22 residues pruned to eliminate duplicates Z: 32 25.308 2.054 0.479 0.594 0.935 0.548 CA 1.462 32 residues pruned to eliminate duplicates Z: 12 17.165 1.914 0.722 0.684 1.000 0.818 CA 1.327 11 residues pruned to eliminate duplicates Z: 15 17.057 1.843 0.303 0.944 1.000 1.000 CB 1.315 15 residues pruned to eliminate duplicates Z: 42 54.351 2.417 1.167 0.575 0.927 0.585 CB 1.627 42 residues pruned to eliminate duplicates Z: 18 25.208 1.925 0.919 0.910 0.941 0.588 CB 1.248 18 residues pruned to eliminate duplicates Z: 37 42.812 2.197 0.998 0.587 0.889 0.694 CA 1.683 37 residues pruned to eliminate duplicates Z: 17 12.535 1.850 0.497 0.559 0.812 0.625 CA 1.315 17 residues pruned to eliminate duplicates Z: 13 12.989 1.776 0.658 0.838 0.833 0.583 CB 1.142 13 residues pruned to eliminate duplicates Z: 6 7.237 1.780 0.247 0.466 1.000 0.600 O 1.509 6 residues pruned to eliminate duplicates Z: 30 32.734 2.143 0.792 0.597 0.931 0.552 CB 1.550 30 residues pruned to eliminate duplicates Z: 6 10.281 1.918 0.885 0.620 0.800 0.600 N 1.420 Z: 13 20.040 2.024 0.761 0.628 1.000 0.667 CB 1.439 13 residues pruned to eliminate duplicates Z: 61 51.126 2.161 0.836 0.584 0.967 0.767 CB 1.587 61 residues pruned to eliminate duplicates Z: 12 6.319 1.893 -0.145 0.556 1.000 0.636 CB 1.115 9 residues pruned to eliminate duplicates Z: 52 28.938 2.018 0.588 0.478 0.941 0.627 CB 1.373 52 residues pruned to eliminate duplicates Z: 8 12.017 1.728 0.432 0.819 1.000 0.714 CA 1.391 8 residues pruned to eliminate duplicates Z: 9 5.318 1.594 0.469 0.430 0.750 0.500 CB 1.151 9 residues pruned to eliminate duplicates Z: 13 5.415 1.534 0.584 0.456 0.833 0.500 CB 0.808 5 residues pruned to eliminate duplicates Z: 27 18.433 2.007 0.536 0.533 0.846 0.692 CB 1.342 31 residues pruned to eliminate duplicates Z: 28 43.887 2.342 1.058 0.641 0.926 0.556 CB 1.658 28 residues pruned to eliminate duplicates Z: 7 6.031 2.060 0.238 0.190 1.000 0.333 CB 1.399 7 residues pruned to eliminate duplicates Z: 16 36.404 2.253 1.239 0.905 0.933 0.600 CB 1.421 16 residues pruned to eliminate duplicates Z: 50 27.559 2.006 0.417 0.508 1.000 0.633 CB 1.374 50 residues pruned to eliminate duplicates Z: 15 20.551 1.848 0.876 0.944 0.929 0.714 CB 1.181 15 residues pruned to eliminate duplicates Z: 24 26.330 2.117 0.549 0.649 0.957 0.609 CA 1.524 24 residues pruned to eliminate duplicates Z: 7 7.625 1.639 0.753 0.460 1.000 1.000 O 1.128 Z: 16 13.364 1.808 0.201 0.833 1.000 0.800 CB 1.192 16 residues pruned to eliminate duplicates Z: 13 6.654 1.828 0.243 0.340 0.833 0.500 CA 1.208 12 residues pruned to eliminate duplicates Z: 60 48.830 2.432 0.930 0.476 0.864 0.610 CB 1.606 60 residues pruned to eliminate duplicates Z: 19 17.704 2.007 0.730 0.575 0.944 0.722 CB 1.184 19 residues pruned to eliminate duplicates Z: 8 3.442 1.679 0.387 0.392 0.571 0.286 N 1.097 8 residues pruned to eliminate duplicates Z: 35 30.102 2.130 0.766 0.585 0.882 0.618 CB 1.434 35 residues pruned to eliminate duplicates Z: 32 33.777 2.264 0.923 0.508 0.839 0.548 CB 1.648 32 residues pruned to eliminate duplicates Z: 11 24.120 1.914 0.811 0.862 1.000 0.800 CB 1.615 12 residues pruned to eliminate duplicates Z: 33 41.205 2.356 0.851 0.554 0.938 0.750 CB 1.690 33 residues pruned to eliminate duplicates Z: 7 4.182 1.729 0.750 0.408 0.833 0.833 CB 0.746 7 residues pruned to eliminate duplicates Z: 43 42.465 2.280 1.089 0.519 0.881 0.476 CB 1.532 43 residues pruned to eliminate duplicates Z: 6 6.566 1.602 0.444 0.812 1.000 1.000 CB 0.967 6 residues pruned to eliminate duplicates Z: 15 15.565 1.840 0.576 0.876 0.929 0.786 CB 1.123 15 residues pruned to eliminate duplicates Z: 15 19.543 1.820 0.540 0.907 1.000 0.786 CB 1.325 15 residues pruned to eliminate duplicates Z: 7 7.004 1.508 0.677 0.697 1.000 0.500 CB 0.944 7 residues pruned to eliminate duplicates Z: 14 20.127 1.864 0.613 0.776 1.000 0.615 CB 1.455 14 residues pruned to eliminate duplicates Z: 17 16.404 1.903 0.489 0.817 0.938 0.750 CB 1.172 17 residues pruned to eliminate duplicates Z: 6 13.889 1.997 0.723 0.885 1.000 0.800 CA 1.303 6 residues pruned to eliminate duplicates Z: 27 25.302 2.043 0.693 0.654 0.885 0.423 CB 1.406 27 residues pruned to eliminate duplicates Z: 12 15.695 1.975 0.688 0.775 0.818 0.636 CB 1.361 12 residues pruned to eliminate duplicates Z: 10 7.584 1.800 -0.035 0.558 1.000 0.667 O 1.375 14 residues pruned to eliminate duplicates Z: 10 12.103 1.906 0.685 0.480 1.000 0.556 CB 1.283 10 residues pruned to eliminate duplicates Z: 13 12.879 2.073 0.601 0.453 0.750 0.583 CB 1.566 13 residues pruned to eliminate duplicates Z: 20 34.195 2.114 0.892 0.722 1.000 0.895 CA 1.605 20 residues pruned to eliminate duplicates Z: 6 2.790 1.176 0.879 0.841 1.000 0.800 CB 0.421 6 residues pruned to eliminate duplicates Z: 16 33.748 2.327 0.599 0.898 1.000 0.867 CA 1.675 16 residues pruned to eliminate duplicates Z: 14 19.039 2.075 0.398 0.792 1.000 1.000 CA 1.410 14 residues pruned to eliminate duplicates Z: 11 10.260 1.721 0.691 0.354 0.900 0.600 CB 1.450 11 residues pruned to eliminate duplicates Z: 32 25.900 2.046 0.695 0.551 0.903 0.548 CB 1.413 32 residues pruned to eliminate duplicates Z: 8 9.346 1.881 0.726 0.619 0.714 0.714 CA 1.361 8 residues pruned to eliminate duplicates Z: 16 36.335 1.998 1.194 0.933 1.000 0.800 CA 1.493 16 residues pruned to eliminate duplicates Z: 25 25.325 2.042 0.586 0.656 0.958 0.792 CA 1.440 25 residues pruned to eliminate duplicates Z: 16 23.699 1.924 0.622 0.867 1.000 0.800 CB 1.434 16 residues pruned to eliminate duplicates Z: 6 3.383 1.293 0.366 0.602 0.800 0.800 CA 0.971 Z: 30 26.411 1.961 0.834 0.593 0.966 0.586 CB 1.292 30 residues pruned to eliminate duplicates Z: 6 6.121 1.623 0.707 0.458 1.000 0.600 CA 1.031 6 residues pruned to eliminate duplicates Z: 41 26.780 1.985 0.584 0.526 0.975 0.675 CB 1.347 41 residues pruned to eliminate duplicates Z: 7 2.038 1.298 0.670 0.286 0.500 0.500 N 0.977 Z: 14 9.076 1.613 0.874 0.522 0.769 0.385 CB 1.059 Z: 29 24.360 2.106 0.838 0.452 0.750 0.464 CA 1.665 29 residues pruned to eliminate duplicates Z: 8 2.247 1.143 0.873 0.322 0.571 0.429 O 0.844 Z: 15 21.109 1.701 0.923 0.920 1.000 0.571 CB 1.215 15 residues pruned to eliminate duplicates Z: 6 7.249 1.543 0.246 0.857 1.000 1.000 N 1.242 6 residues pruned to eliminate duplicates Z: 11 18.860 1.895 0.583 0.830 1.000 0.800 CB 1.495 11 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 11 5.461 1.856 0.267 0.284 0.800 0.600 CB 1.172 Z: 7 3.257 1.210 1.023 0.369 0.833 0.500 N 0.750 7 residues pruned to eliminate duplicates Z: 29 35.964 2.112 0.863 0.576 1.000 0.571 CB 1.606 29 residues pruned to eliminate duplicates Z: 36 29.814 1.984 0.764 0.537 0.943 0.571 CB 1.473 36 residues pruned to eliminate duplicates Z: 30 37.294 2.102 0.867 0.613 0.966 0.759 CB 1.642 30 residues pruned to eliminate duplicates Z: 28 38.458 2.165 0.827 0.597 1.000 0.630 CB 1.705 28 residues pruned to eliminate duplicates Z: 29 38.020 2.151 0.901 0.604 1.000 0.679 CB 1.592 29 residues pruned to eliminate duplicates Z: 26 33.953 2.172 0.906 0.517 0.880 0.680 CB 1.834 26 residues pruned to eliminate duplicates Z: 29 37.729 2.141 0.968 0.548 1.000 0.607 CB 1.614 29 residues pruned to eliminate duplicates Z: 28 39.531 2.171 0.948 0.595 0.963 0.667 CB 1.706 28 residues pruned to eliminate duplicates Z: 27 43.205 2.238 0.891 0.607 1.000 0.692 CB 1.808 27 residues pruned to eliminate duplicates Z: 24 32.386 2.050 0.872 0.589 1.000 0.609 CB 1.615 24 residues pruned to eliminate duplicates Z: 30 32.722 2.064 0.686 0.560 0.966 0.690 CB 1.706 30 residues pruned to eliminate duplicates Z: 29 42.090 2.136 0.908 0.619 1.000 0.714 CA 1.745 29 residues pruned to eliminate duplicates Z: 28 32.412 2.140 0.761 0.540 0.926 0.667 CB 1.719 28 residues pruned to eliminate duplicates Z: 32 32.672 2.048 0.982 0.516 0.935 0.548 CB 1.520 32 residues pruned to eliminate duplicates Z: 29 39.094 2.134 0.937 0.623 0.964 0.607 CB 1.649 29 residues pruned to eliminate duplicates Z: 29 41.832 2.157 0.978 0.629 1.000 0.643 CB 1.641 28 residues pruned to eliminate duplicates Z: 7 8.574 1.848 0.358 0.498 1.000 0.833 CA 1.397 7 residues pruned to eliminate duplicates Z: 28 44.748 2.177 0.999 0.628 1.000 0.704 CB 1.753 28 residues pruned to eliminate duplicates Z: 6 3.600 1.395 0.985 0.446 1.000 1.000 N 0.615 Z: 6 5.020 1.523 0.745 0.182 1.000 0.800 CA 1.238 6 residues pruned to eliminate duplicates Z: 33 30.149 2.088 0.718 0.581 0.906 0.469 CB 1.517 33 residues pruned to eliminate duplicates Z: 29 32.214 2.211 0.704 0.621 0.893 0.643 CA 1.614 29 residues pruned to eliminate duplicates Z: 27 29.976 2.156 0.583 0.588 0.962 0.500 CA 1.647 27 residues pruned to eliminate duplicates Z: 30 29.468 2.118 0.607 0.616 0.931 0.586 CB 1.548 30 residues pruned to eliminate duplicates Z: 25 35.314 2.224 0.740 0.652 1.000 0.625 CA 1.617 25 residues pruned to eliminate duplicates Z: 28 36.411 2.223 0.758 0.651 0.963 0.556 CB 1.618 28 residues pruned to eliminate duplicates Z: 29 35.556 2.177 0.746 0.642 0.929 0.607 CA 1.666 29 residues pruned to eliminate duplicates Z: 28 38.355 2.208 0.866 0.640 0.963 0.593 CA 1.632 28 residues pruned to eliminate duplicates Z: 29 38.354 2.172 0.823 0.621 1.000 0.536 CB 1.633 29 residues pruned to eliminate duplicates Z: 28 36.378 2.196 0.828 0.631 0.963 0.593 CB 1.603 28 residues pruned to eliminate duplicates Z: 14 32.763 2.272 0.869 0.886 1.000 0.538 CB 1.544 14 residues pruned to eliminate duplicates Z: 28 35.555 2.198 0.706 0.650 0.963 0.444 CB 1.649 28 residues pruned to eliminate duplicates Z: 29 37.215 2.182 0.864 0.627 0.964 0.571 CB 1.591 29 residues pruned to eliminate duplicates Z: 16 31.800 2.249 0.945 0.793 0.933 0.600 CB 1.555 16 residues pruned to eliminate duplicates Z: 30 34.146 2.164 0.889 0.610 0.931 0.379 CB 1.501 30 residues pruned to eliminate duplicates Z: 29 34.436 2.223 0.857 0.621 0.893 0.571 CB 1.575 29 residues pruned to eliminate duplicates Z: 29 30.375 2.217 0.786 0.627 0.821 0.464 CB 1.567 29 residues pruned to eliminate duplicates Z: 30 35.367 2.158 0.701 0.614 0.966 0.690 CB 1.663 30 residues pruned to eliminate duplicates Z: 28 41.790 2.243 0.879 0.658 1.000 0.741 CB 1.648 28 residues pruned to eliminate duplicates Z: 16 20.328 1.911 0.410 0.856 1.000 0.933 CB 1.436 16 residues pruned to eliminate duplicates Z: 30 16.559 1.867 0.387 0.501 0.862 0.655 CB 1.375 30 residues pruned to eliminate duplicates Z: 51 22.748 1.927 0.452 0.422 0.920 0.660 CB 1.357 51 residues pruned to eliminate duplicates Z: 28 20.086 1.861 0.443 0.560 0.926 0.704 CB 1.466 28 residues pruned to eliminate duplicates Z: 53 24.011 1.950 0.607 0.430 0.865 0.635 CB 1.320 53 residues pruned to eliminate duplicates Z: 36 23.427 1.967 0.462 0.651 0.914 0.743 CB 1.308 36 residues pruned to eliminate duplicates Z: 30 23.489 1.909 0.608 0.605 0.931 0.862 CB 1.382 30 residues pruned to eliminate duplicates Z: 35 24.449 1.969 0.504 0.586 0.941 0.588 CB 1.385 52 residues pruned to eliminate duplicates Z: 17 20.830 1.943 0.684 0.739 1.000 0.875 CB 1.285 17 residues pruned to eliminate duplicates Z: 21 19.717 1.901 0.490 0.732 1.000 0.850 CB 1.263 21 residues pruned to eliminate duplicates Z: 71 33.984 1.996 0.509 0.528 0.971 0.700 CB 1.350 71 residues pruned to eliminate duplicates Z: 26 18.343 1.791 0.673 0.608 1.000 0.680 CB 1.105 26 residues pruned to eliminate duplicates Z: 30 24.146 1.887 0.801 0.585 0.931 0.724 CB 1.307 30 residues pruned to eliminate duplicates Z: 24 20.209 1.823 0.704 0.667 0.957 0.652 CB 1.216 24 residues pruned to eliminate duplicates Z: 69 29.641 1.946 0.600 0.469 0.882 0.618 CB 1.351 69 residues pruned to eliminate duplicates Z: 31 23.088 1.862 0.704 0.556 0.933 0.767 CB 1.348 31 residues pruned to eliminate duplicates Z: 69 33.119 2.011 0.552 0.509 0.912 0.647 CB 1.398 69 residues pruned to eliminate duplicates Z: 67 27.367 1.907 0.681 0.422 0.909 0.515 CB 1.254 67 residues pruned to eliminate duplicates Z: 51 27.753 2.033 0.509 0.449 0.920 0.660 CB 1.466 51 residues pruned to eliminate duplicates Z: 63 28.119 1.971 0.620 0.451 0.887 0.565 CB 1.326 63 residues pruned to eliminate duplicates Z: 65 28.386 1.936 0.662 0.386 0.922 0.594 CB 1.349 65 residues pruned to eliminate duplicates Z: 53 24.808 1.931 0.677 0.423 0.904 0.596 CB 1.273 53 residues pruned to eliminate duplicates Z: 51 24.269 1.998 0.531 0.444 0.860 0.600 CB 1.381 51 residues pruned to eliminate duplicates Z: 39 22.910 1.879 0.790 0.488 0.868 0.447 CB 1.288 39 residues pruned to eliminate duplicates Z: 20 10.155 1.907 0.454 0.255 0.842 0.579 CB 1.322 20 residues pruned to eliminate duplicates Z: 33 16.214 1.978 0.524 0.294 0.875 0.469 CB 1.368 33 residues pruned to eliminate duplicates Z: 55 26.134 1.939 0.652 0.439 0.907 0.574 CB 1.304 55 residues pruned to eliminate duplicates Z: 72 38.102 1.983 0.680 0.531 0.972 0.676 CB 1.355 72 residues pruned to eliminate duplicates Z: 52 25.947 1.935 0.643 0.462 0.863 0.588 CB 1.377 52 residues pruned to eliminate duplicates Z: 47 22.243 1.853 0.685 0.448 0.870 0.674 CB 1.274 47 residues pruned to eliminate duplicates Z: 19 9.165 1.914 0.497 0.204 0.833 0.556 CB 1.285 19 residues pruned to eliminate duplicates Z: 20 12.631 1.881 0.504 0.294 0.947 0.579 CB 1.362 20 residues pruned to eliminate duplicates Z: 53 26.724 1.924 0.667 0.437 0.923 0.577 CB 1.336 53 residues pruned to eliminate duplicates Z: 72 32.222 1.961 0.567 0.532 0.887 0.676 CB 1.359 72 residues pruned to eliminate duplicates Z: 61 30.512 2.048 0.616 0.469 0.933 0.617 CB 1.317 61 residues pruned to eliminate duplicates Z: 71 33.897 1.972 0.685 0.528 0.900 0.557 CB 1.317 71 residues pruned to eliminate duplicates Z: 84 38.041 2.028 0.609 0.521 0.928 0.687 CB 1.351 84 residues pruned to eliminate duplicates Z: 65 31.898 1.956 0.676 0.448 0.938 0.562 CB 1.368 65 residues pruned to eliminate duplicates Z: 31 29.665 2.095 0.653 0.612 1.000 0.733 CB 1.405 31 residues pruned to eliminate duplicates Z: 71 34.160 1.982 0.597 0.515 0.943 0.643 CB 1.348 71 residues pruned to eliminate duplicates Z: 50 27.719 1.944 0.815 0.441 0.939 0.633 CB 1.271 50 residues pruned to eliminate duplicates Z: 34 16.447 1.910 0.614 0.286 0.879 0.606 CB 1.344 34 residues pruned to eliminate duplicates Z: 11 13.341 2.014 0.757 0.323 0.900 0.700 CB 1.609 11 residues pruned to eliminate duplicates Z: 7 7.386 1.950 0.305 0.315 1.000 0.333 CB 1.453 7 residues pruned to eliminate duplicates Z: 51 20.992 1.985 0.344 0.399 0.900 0.660 CB 1.376 51 residues pruned to eliminate duplicates Z: 51 25.809 2.021 0.570 0.425 0.920 0.660 CB 1.352 51 residues pruned to eliminate duplicates Z: 26 21.957 2.104 0.410 0.676 0.880 0.720 CB 1.429 26 residues pruned to eliminate duplicates Z: 26 23.874 2.086 0.519 0.655 1.000 0.560 CB 1.304 26 residues pruned to eliminate duplicates Z: 27 24.360 2.104 0.490 0.654 0.923 0.692 CB 1.430 27 residues pruned to eliminate duplicates Z: 25 22.776 2.078 0.521 0.668 1.000 0.708 CB 1.259 25 residues pruned to eliminate duplicates Z: 21 20.293 2.090 0.385 0.684 0.900 0.750 CB 1.470 21 residues pruned to eliminate duplicates Z: 28 24.550 2.095 0.613 0.624 0.926 0.630 CB 1.343 28 residues pruned to eliminate duplicates Z: 23 23.287 2.059 0.480 0.702 0.955 0.818 CB 1.420 23 residues pruned to eliminate duplicates Z: 27 23.282 2.027 0.577 0.616 0.962 0.615 CB 1.331 27 residues pruned to eliminate duplicates Z: 26 22.888 2.104 0.480 0.645 0.920 0.760 CB 1.396 26 residues pruned to eliminate duplicates Z: 22 23.397 2.081 0.426 0.737 0.952 0.810 CB 1.461 22 residues pruned to eliminate duplicates Z: 27 24.850 2.066 0.633 0.623 0.962 0.577 CB 1.338 27 residues pruned to eliminate duplicates Z: 75 33.690 1.916 0.613 0.544 0.959 0.676 CB 1.265 75 residues pruned to eliminate duplicates Z: 26 25.091 2.038 0.673 0.642 0.920 0.520 CB 1.401 26 residues pruned to eliminate duplicates Z: 25 24.540 2.086 0.646 0.660 0.917 0.625 CB 1.372 25 residues pruned to eliminate duplicates Z: 26 29.020 2.130 0.656 0.681 0.960 0.760 CB 1.451 26 residues pruned to eliminate duplicates Z: 27 27.435 2.100 0.765 0.649 0.885 0.615 CB 1.429 27 residues pruned to eliminate duplicates Z: 26 26.834 2.124 0.675 0.677 0.920 0.760 CB 1.394 26 residues pruned to eliminate duplicates Z: 26 21.921 2.026 0.576 0.675 0.920 0.560 CB 1.270 26 residues pruned to eliminate duplicates Z: 24 25.729 2.123 0.751 0.648 0.957 0.609 CB 1.315 24 residues pruned to eliminate duplicates Z: 27 29.288 2.086 0.756 0.645 1.000 0.615 CB 1.370 27 residues pruned to eliminate duplicates Z: 70 32.008 1.973 0.638 0.544 0.928 0.623 CB 1.232 70 residues pruned to eliminate duplicates Z: 28 16.199 1.982 0.690 0.389 0.852 0.593 CB 1.229 28 residues pruned to eliminate duplicates Z: 28 17.860 2.027 0.656 0.428 0.889 0.556 CB 1.241 28 residues pruned to eliminate duplicates Z: 15 24.155 2.236 0.717 0.591 0.929 0.643 CB 1.660 15 residues pruned to eliminate duplicates Z: 18 25.574 2.155 0.792 0.514 1.000 0.588 CB 1.583 30 residues pruned to eliminate duplicates Z: 7 6.507 1.399 0.991 0.505 1.000 0.500 CB 0.950 7 residues pruned to eliminate duplicates Z: 18 21.391 2.191 0.758 0.511 0.882 0.647 CB 1.509 18 residues pruned to eliminate duplicates Z: 16 23.512 2.178 0.835 0.604 0.933 0.667 CB 1.474 16 residues pruned to eliminate duplicates Z: 46 34.758 2.098 0.750 0.585 0.956 0.600 CB 1.362 46 residues pruned to eliminate duplicates Z: 16 23.815 2.250 0.723 0.526 0.933 0.533 CB 1.656 16 residues pruned to eliminate duplicates Z: 21 17.921 2.076 0.522 0.441 0.950 0.650 CB 1.419 17 residues pruned to eliminate duplicates Z: 8 10.916 1.814 0.738 0.604 1.000 0.857 CA 1.185 8 residues pruned to eliminate duplicates Z: 22 18.945 2.112 0.704 0.409 0.905 0.667 CB 1.398 20 residues pruned to eliminate duplicates Z: 6 5.974 1.659 0.504 0.458 1.000 0.800 N 1.117 6 residues pruned to eliminate duplicates Z: 17 23.972 2.234 0.766 0.462 1.000 0.562 CB 1.580 17 residues pruned to eliminate duplicates Z: 20 15.036 2.100 0.619 0.381 0.895 0.526 CB 1.288 20 residues pruned to eliminate duplicates Z: 22 18.464 2.113 0.651 0.421 0.952 0.667 CB 1.316 22 residues pruned to eliminate duplicates Z: 21 19.619 2.140 0.643 0.415 0.900 0.700 CB 1.515 21 residues pruned to eliminate duplicates Z: 23 16.377 2.080 0.736 0.392 0.864 0.682 CB 1.255 23 residues pruned to eliminate duplicates Z: 13 4.220 1.664 0.513 0.255 0.750 0.583 CB 0.854 7 residues pruned to eliminate duplicates Z: 6 2.236 1.287 0.550 0.275 0.800 0.800 CB 0.809 6 residues pruned to eliminate duplicates Z: 7 7.512 1.742 0.734 0.426 1.000 0.500 CB 1.096 7 residues pruned to eliminate duplicates Z: 16 33.042 2.518 0.641 0.808 1.000 0.800 CA 1.579 16 residues pruned to eliminate duplicates Z: 30 40.683 2.409 0.719 0.563 0.966 0.655 CB 1.777 30 residues pruned to eliminate duplicates Z: 15 48.223 2.520 1.114 0.939 1.000 0.643 CA 1.681 15 residues pruned to eliminate duplicates Z: 23 37.673 2.449 0.713 0.638 0.909 0.591 CB 1.851 23 residues pruned to eliminate duplicates Z: 14 51.522 2.631 1.164 0.925 1.000 0.846 CA 1.762 14 residues pruned to eliminate duplicates Z: 29 38.678 2.456 0.783 0.587 0.857 0.536 CB 1.791 29 residues pruned to eliminate duplicates Z: 23 39.412 2.397 1.008 0.594 0.955 0.500 CB 1.671 23 residues pruned to eliminate duplicates Z: 24 44.631 2.418 0.924 0.647 0.957 0.478 CA 1.823 24 residues pruned to eliminate duplicates Z: 31 34.875 2.294 0.759 0.536 0.867 0.633 CA 1.757 31 residues pruned to eliminate duplicates Z: 30 48.860 2.455 1.043 0.569 0.931 0.345 CB 1.817 30 residues pruned to eliminate duplicates Z: 15 49.779 2.519 1.292 0.882 1.000 0.286 CA 1.668 15 residues pruned to eliminate duplicates Z: 24 48.912 2.462 1.105 0.615 0.957 0.478 CB 1.846 24 residues pruned to eliminate duplicates Z: 28 47.001 2.493 1.037 0.635 0.889 0.519 CB 1.765 28 residues pruned to eliminate duplicates Z: 32 48.835 2.367 1.030 0.604 0.935 0.516 CA 1.767 32 residues pruned to eliminate duplicates Z: 16 52.781 2.631 1.345 0.795 0.933 0.600 CA 1.828 16 residues pruned to eliminate duplicates Z: 28 59.913 2.501 1.109 0.630 1.000 0.519 CB 1.936 28 residues pruned to eliminate duplicates Z: 6 8.262 2.157 0.610 0.457 0.800 0.400 CA 1.389 6 residues pruned to eliminate duplicates Z: 29 51.236 2.486 1.160 0.641 0.857 0.393 CA 1.845 29 residues pruned to eliminate duplicates Z: 28 53.672 2.525 1.172 0.653 0.889 0.630 CB 1.838 28 residues pruned to eliminate duplicates Z: 29 38.912 2.431 0.993 0.571 0.857 0.393 CB 1.654 29 residues pruned to eliminate duplicates Z: 29 48.831 2.432 1.047 0.572 0.964 0.429 CA 1.793 29 residues pruned to eliminate duplicates Z: 29 50.825 2.487 1.062 0.570 0.964 0.536 CB 1.815 29 residues pruned to eliminate duplicates Z: 163 88.311 2.338 0.869 0.508 0.932 0.562 CB 1.691 163 residues pruned to eliminate duplicates Z: 41 48.352 2.340 0.767 0.601 0.950 0.600 CA 1.767 41 residues pruned to eliminate duplicates Z: 41 49.263 2.305 0.984 0.588 0.925 0.450 CB 1.692 41 residues pruned to eliminate duplicates Z: 115 74.430 2.358 0.913 0.521 0.886 0.605 CB 1.708 115 residues pruned to eliminate duplicates Z: 12 12.423 2.082 0.293 0.752 0.909 0.727 CA 1.222 12 residues pruned to eliminate duplicates Z: 20 14.603 2.037 0.427 0.596 0.842 0.684 CA 1.248 20 residues pruned to eliminate duplicates Z: 20 15.576 2.041 0.415 0.605 0.842 0.737 CA 1.330 20 residues pruned to eliminate duplicates Z: 20 17.085 1.998 0.380 0.663 0.947 0.842 CA 1.290 19 residues pruned to eliminate duplicates Z: 16 21.237 1.904 0.496 0.915 1.000 1.000 CA 1.361 16 residues pruned to eliminate duplicates Z: 18 19.495 2.104 0.499 0.695 0.941 0.882 CA 1.333 18 residues pruned to eliminate duplicates Z: 23 19.254 1.940 0.660 0.518 0.955 0.636 CA 1.312 19 residues pruned to eliminate duplicates Z: 16 22.292 1.963 0.509 0.892 1.000 0.867 CA 1.396 16 residues pruned to eliminate duplicates Z: 17 24.692 2.145 0.726 0.687 1.000 0.938 CA 1.405 17 residues pruned to eliminate duplicates Z: 19 23.172 2.074 0.801 0.608 0.944 0.833 CA 1.398 19 residues pruned to eliminate duplicates Z: 53 45.192 2.190 0.838 0.483 0.942 0.692 CB 1.681 53 residues pruned to eliminate duplicates Z: 126 72.939 2.261 0.907 0.502 0.928 0.616 CB 1.627 126 residues pruned to eliminate duplicates Z: 25 30.053 1.985 0.764 0.696 1.000 0.750 CA 1.464 30 residues pruned to eliminate duplicates Z: 16 26.656 2.003 0.955 0.887 0.933 0.867 CA 1.359 16 residues pruned to eliminate duplicates Z: 107 57.400 2.252 0.747 0.484 0.896 0.604 CB 1.607 133 residues pruned to eliminate duplicates Z: 135 82.528 2.351 0.881 0.521 0.948 0.657 CB 1.668 135 residues pruned to eliminate duplicates Z: 55 36.860 2.137 0.852 0.445 0.907 0.593 CB 1.478 55 residues pruned to eliminate duplicates Z: 27 25.216 1.993 0.627 0.635 1.000 0.769 CA 1.343 Z: 6 3.033 1.478 0.318 0.236 0.800 0.400 CB 1.183 6 residues pruned to eliminate duplicates Z: 6 3.416 1.640 0.675 0.324 0.600 0.600 CA 1.125 Z: 6 5.694 1.784 1.130 0.273 0.800 0.400 CA 1.083 Z: 7 3.534 1.739 0.854 0.361 0.667 0.500 CB 0.779 Z: 7 5.410 1.775 0.738 0.399 0.833 0.333 CB 0.956 7 residues pruned to eliminate duplicates Z: 84 44.416 2.308 0.800 0.406 0.831 0.518 CB 1.558 84 residues pruned to eliminate duplicates Z: 50 38.669 2.185 0.786 0.458 0.959 0.653 CB 1.539 77 residues pruned to eliminate duplicates Z: 70 52.411 2.394 0.776 0.472 0.913 0.609 CB 1.672 70 residues pruned to eliminate duplicates Z: 113 69.855 2.394 0.790 0.465 0.920 0.607 CB 1.737 113 residues pruned to eliminate duplicates Z: 30 28.196 2.276 0.962 0.274 0.966 0.690 CB 1.570 30 residues pruned to eliminate duplicates Z: 54 39.519 2.123 0.994 0.456 0.925 0.547 CB 1.450 54 residues pruned to eliminate duplicates Z: 56 42.550 2.184 0.985 0.442 0.909 0.636 CB 1.546 56 residues pruned to eliminate duplicates Z: 54 43.204 2.195 0.953 0.447 0.925 0.679 CB 1.581 54 residues pruned to eliminate duplicates Z: 78 51.396 2.322 0.836 0.431 0.948 0.649 CB 1.557 78 residues pruned to eliminate duplicates Z: 113 73.173 2.418 0.866 0.482 0.920 0.589 CB 1.696 113 residues pruned to eliminate duplicates Z: 30 18.728 2.180 0.709 0.204 0.862 0.552 CB 1.537 30 residues pruned to eliminate duplicates Z: 30 20.494 2.211 0.748 0.218 0.897 0.586 CB 1.530 30 residues pruned to eliminate duplicates Z: 30 17.248 2.204 0.618 0.211 0.897 0.586 CB 1.409 30 residues pruned to eliminate duplicates Z: 115 73.976 2.395 0.903 0.465 0.930 0.658 CB 1.694 115 residues pruned to eliminate duplicates Z: 81 53.159 2.386 0.882 0.418 0.887 0.525 CB 1.624 81 residues pruned to eliminate duplicates Z: 134 82.102 2.343 0.899 0.526 0.947 0.654 CB 1.646 134 residues pruned to eliminate duplicates Z: 70 59.644 2.410 0.862 0.475 0.957 0.623 CB 1.717 70 residues pruned to eliminate duplicates Z: 53 41.062 2.140 0.962 0.463 1.000 0.654 CB 1.408 53 residues pruned to eliminate duplicates Z: 148 77.186 2.303 0.809 0.486 0.939 0.592 CB 1.650 148 residues pruned to eliminate duplicates Z: 49 51.418 2.441 0.895 0.560 0.875 0.604 CB 1.730 49 residues pruned to eliminate duplicates Z: 91 69.510 2.417 0.876 0.519 0.933 0.633 CB 1.699 91 residues pruned to eliminate duplicates Z: 59 49.157 2.386 0.893 0.503 0.862 0.621 CB 1.653 59 residues pruned to eliminate duplicates Z: 105 66.572 2.320 0.924 0.493 0.933 0.692 CB 1.579 105 residues pruned to eliminate duplicates Z: 90 74.056 2.453 0.871 0.555 0.933 0.663 CB 1.739 90 residues pruned to eliminate duplicates Z: 47 41.939 2.425 0.803 0.530 0.870 0.609 CB 1.579 47 residues pruned to eliminate duplicates Z: 50 46.482 2.455 0.673 0.552 0.898 0.673 CB 1.712 50 residues pruned to eliminate duplicates Z: 58 46.700 2.442 0.806 0.523 0.860 0.561 CB 1.594 58 residues pruned to eliminate duplicates Z: 55 53.745 2.447 0.949 0.525 0.889 0.593 CB 1.683 55 residues pruned to eliminate duplicates Z: 89 63.644 2.398 0.855 0.505 0.909 0.580 CB 1.669 89 residues pruned to eliminate duplicates Z: 96 72.269 2.435 0.870 0.519 0.926 0.621 CB 1.725 96 residues pruned to eliminate duplicates Z: 60 44.351 2.420 0.850 0.482 0.831 0.576 CB 1.581 60 residues pruned to eliminate duplicates Z: 94 64.628 2.390 0.791 0.517 0.903 0.624 CB 1.705 94 residues pruned to eliminate duplicates Z: 85 65.204 2.408 0.848 0.534 0.881 0.583 CB 1.756 85 residues pruned to eliminate duplicates Z: 85 69.716 2.430 0.907 0.547 0.929 0.619 CB 1.688 85 residues pruned to eliminate duplicates Z: 57 51.396 2.456 0.853 0.509 0.893 0.571 CB 1.674 57 residues pruned to eliminate duplicates Z: 101 77.459 2.404 0.923 0.523 0.920 0.650 CB 1.780 101 residues pruned to eliminate duplicates Z: 88 78.729 2.457 0.906 0.548 0.954 0.598 CB 1.804 88 residues pruned to eliminate duplicates Z: 43 57.098 2.468 1.003 0.611 0.929 0.595 CB 1.727 43 residues pruned to eliminate duplicates Z: 61 54.963 2.412 0.845 0.514 0.933 0.633 CB 1.685 61 residues pruned to eliminate duplicates Z: 89 69.198 2.445 0.894 0.518 0.920 0.614 CB 1.699 89 residues pruned to eliminate duplicates Z: 89 70.467 2.444 0.903 0.518 0.932 0.580 CB 1.702 89 residues pruned to eliminate duplicates Z: 89 79.021 2.454 1.009 0.552 0.932 0.580 CB 1.742 89 residues pruned to eliminate duplicates Z: 113 79.849 2.420 1.023 0.484 0.911 0.562 CB 1.720 113 residues pruned to eliminate duplicates Z: 104 66.310 2.305 0.990 0.516 0.913 0.602 CB 1.537 104 residues pruned to eliminate duplicates Z: 138 80.540 2.347 0.929 0.500 0.927 0.599 CB 1.640 138 residues pruned to eliminate duplicates Z: 43 55.877 2.516 0.926 0.611 0.976 0.548 CB 1.640 43 residues pruned to eliminate duplicates Z: 54 47.470 2.367 0.884 0.495 0.906 0.547 CB 1.622 54 residues pruned to eliminate duplicates Z: 62 58.078 2.414 0.921 0.498 0.934 0.508 CB 1.719 62 residues pruned to eliminate duplicates Z: 57 44.758 2.433 0.833 0.495 0.821 0.589 CB 1.640 57 residues pruned to eliminate duplicates Z: 90 72.662 2.426 0.946 0.524 0.933 0.539 CB 1.708 90 residues pruned to eliminate duplicates Z: 17 29.591 2.543 0.878 0.549 0.938 0.500 CB 1.575 17 residues pruned to eliminate duplicates Z: 29 28.488 2.441 0.882 0.370 0.857 0.607 CB 1.572 29 residues pruned to eliminate duplicates Z: 62 61.977 2.393 1.034 0.521 0.951 0.607 CB 1.679 62 residues pruned to eliminate duplicates Z: 55 53.966 2.392 0.944 0.525 0.926 0.611 CB 1.664 55 residues pruned to eliminate duplicates Z: 75 57.175 2.389 0.981 0.447 0.919 0.568 CB 1.613 75 residues pruned to eliminate duplicates Z: 21 25.553 2.386 0.736 0.410 0.950 0.650 CB 1.595 21 residues pruned to eliminate duplicates Z: 109 72.744 2.388 0.890 0.509 0.898 0.565 CB 1.712 109 residues pruned to eliminate duplicates Z: 54 53.917 2.466 1.041 0.492 0.925 0.566 CB 1.604 54 residues pruned to eliminate duplicates Z: 89 73.493 2.439 0.990 0.503 0.920 0.534 CB 1.749 89 residues pruned to eliminate duplicates Z: 62 50.164 2.375 0.854 0.476 0.934 0.541 CB 1.600 62 residues pruned to eliminate duplicates Z: 60 51.882 2.446 0.936 0.490 0.898 0.458 CB 1.603 60 residues pruned to eliminate duplicates Z: 55 57.545 2.442 0.924 0.516 0.963 0.537 CB 1.704 55 residues pruned to eliminate duplicates Z: 46 39.521 2.270 0.713 0.457 0.933 0.511 CB 1.696 46 residues pruned to eliminate duplicates Z: 90 73.600 2.434 0.921 0.517 0.933 0.640 CB 1.760 90 residues pruned to eliminate duplicates Z: 108 62.020 2.296 0.938 0.493 0.879 0.561 CB 1.545 108 residues pruned to eliminate duplicates Z: 62 54.888 2.415 0.991 0.493 0.902 0.541 CB 1.633 62 residues pruned to eliminate duplicates Z: 88 75.707 2.452 1.025 0.519 0.920 0.552 CB 1.745 88 residues pruned to eliminate duplicates Z: 95 67.231 2.387 0.977 0.495 0.894 0.574 CB 1.653 95 residues pruned to eliminate duplicates Z: 63 50.450 2.337 0.754 0.523 0.903 0.516 CB 1.691 63 residues pruned to eliminate duplicates Z: 100 67.764 2.414 0.878 0.484 0.899 0.616 CB 1.699 100 residues pruned to eliminate duplicates Z: 61 51.814 2.391 0.962 0.481 0.883 0.550 CB 1.646 61 residues pruned to eliminate duplicates Z: 19 13.777 1.990 0.880 0.311 0.778 0.556 CB 1.376 19 residues pruned to eliminate duplicates Z: 94 71.121 2.434 0.969 0.506 0.903 0.602 CB 1.693 94 residues pruned to eliminate duplicates Z: 53 46.167 2.312 0.943 0.439 0.923 0.615 CB 1.645 53 residues pruned to eliminate duplicates Z: 37 37.342 2.388 0.980 0.400 0.944 0.694 CB 1.549 37 residues pruned to eliminate duplicates Z: 91 68.703 2.435 0.872 0.503 0.900 0.578 CB 1.759 91 residues pruned to eliminate duplicates Z: 33 42.513 2.342 0.919 0.528 0.938 0.625 CB 1.735 33 residues pruned to eliminate duplicates Z: 35 45.071 2.277 1.006 0.553 0.912 0.647 CA 1.762 35 residues pruned to eliminate duplicates Z: 37 51.335 2.390 0.957 0.592 0.917 0.639 CA 1.827 37 residues pruned to eliminate duplicates Z: 31 47.385 2.394 0.946 0.520 0.967 0.467 CA 1.884 31 residues pruned to eliminate duplicates Z: 49 43.662 2.320 0.824 0.451 0.938 0.562 CB 1.671 49 residues pruned to eliminate duplicates Z: 96 69.013 2.373 0.837 0.528 0.937 0.663 CB 1.687 96 residues pruned to eliminate duplicates Z: 30 47.227 2.351 0.936 0.556 1.000 0.517 CB 1.825 30 residues pruned to eliminate duplicates Z: 52 48.387 2.331 0.867 0.465 0.961 0.686 CB 1.679 52 residues pruned to eliminate duplicates Z: 47 51.513 2.328 0.912 0.507 0.935 0.652 CA 1.812 47 residues pruned to eliminate duplicates Z: 91 70.543 2.417 0.967 0.504 0.922 0.589 CB 1.689 91 residues pruned to eliminate duplicates Z: 52 45.259 2.213 0.888 0.474 0.941 0.569 CB 1.654 52 residues pruned to eliminate duplicates Z: 64 61.645 2.445 1.101 0.481 0.905 0.603 CB 1.704 64 residues pruned to eliminate duplicates Z: 30 48.735 2.402 1.007 0.570 0.931 0.690 CA 1.885 30 residues pruned to eliminate duplicates Z: 40 46.758 2.366 0.874 0.514 0.949 0.590 CB 1.755 40 residues pruned to eliminate duplicates Z: 30 48.994 2.448 1.011 0.558 0.931 0.621 CA 1.877 30 residues pruned to eliminate duplicates Z: 31 49.639 2.430 0.914 0.577 1.000 0.600 CA 1.809 31 residues pruned to eliminate duplicates Z: 85 65.616 2.207 0.936 0.609 0.940 0.750 CB 1.607 85 residues pruned to eliminate duplicates Z: 100 73.551 2.415 0.931 0.502 0.929 0.636 CB 1.702 100 residues pruned to eliminate duplicates Z: 31 52.501 2.423 1.061 0.572 1.000 0.667 CA 1.791 31 residues pruned to eliminate duplicates Z: 89 69.133 2.391 1.060 0.486 0.886 0.568 CB 1.712 89 residues pruned to eliminate duplicates Z: 90 75.092 2.456 0.984 0.530 0.933 0.584 CB 1.700 90 residues pruned to eliminate duplicates Z: 91 69.474 2.432 0.938 0.496 0.933 0.489 CB 1.673 91 residues pruned to eliminate duplicates Z: 63 61.754 2.428 1.009 0.504 0.935 0.694 CB 1.711 63 residues pruned to eliminate duplicates Z: 62 62.240 2.449 1.079 0.483 0.934 0.656 CB 1.703 62 residues pruned to eliminate duplicates Z: 32 49.781 2.386 0.943 0.580 0.968 0.645 CA 1.845 32 residues pruned to eliminate duplicates Z: 91 70.520 2.411 0.979 0.524 0.922 0.578 CB 1.649 91 residues pruned to eliminate duplicates Z: 96 75.105 2.415 1.000 0.499 0.916 0.579 CB 1.743 96 residues pruned to eliminate duplicates Z: 56 54.853 2.251 0.848 0.541 0.964 0.636 CB 1.772 56 residues pruned to eliminate duplicates Z: 51 48.957 2.179 0.947 0.512 0.940 0.620 CB 1.715 50 residues pruned to eliminate duplicates Z: 6 2.187 1.553 0.378 0.234 0.600 0.400 N 1.037 6 residues pruned to eliminate duplicates Z: 68 54.816 2.369 0.985 0.436 0.881 0.552 CB 1.727 68 residues pruned to eliminate duplicates Z: 28 20.483 1.997 0.426 0.531 0.889 0.741 CB 1.511 28 residues pruned to eliminate duplicates Z: 28 33.976 2.081 0.823 0.595 1.000 0.741 CB 1.575 28 residues pruned to eliminate duplicates Z: 7 6.956 1.519 0.435 0.528 1.000 0.833 CA 1.267 7 residues pruned to eliminate duplicates Z: 20 18.180 1.921 0.662 0.460 0.947 0.632 CB 1.437 20 residues pruned to eliminate duplicates Z: 27 27.035 2.054 0.779 0.529 0.923 0.577 CB 1.528 27 residues pruned to eliminate duplicates Z: 20 38.173 2.153 1.029 0.736 1.000 0.947 CB 1.622 20 residues pruned to eliminate duplicates Z: 6 6.602 1.776 0.604 0.357 1.000 0.800 N 1.209 6 residues pruned to eliminate duplicates Z: 11 23.919 2.112 1.051 0.706 1.000 0.800 CB 1.448 11 residues pruned to eliminate duplicates Z: 9 31.841 2.337 1.232 0.740 1.000 0.750 CA 1.741 10 residues pruned to eliminate duplicates Z: 6 2.577 1.454 0.852 0.320 1.000 0.400 CA 0.522 6 residues pruned to eliminate duplicates Z: 26 31.340 2.054 0.860 0.607 0.960 0.760 CB 1.544 26 residues pruned to eliminate duplicates Z: 11 27.186 2.181 1.137 0.691 0.900 0.700 CA 1.720 11 residues pruned to eliminate duplicates Z: 14 12.987 2.000 0.490 0.486 0.846 0.538 CB 1.450 Z: 12 22.806 2.150 0.854 0.644 0.909 0.364 CA 1.658 21 residues pruned to eliminate duplicates Z: 12 21.116 1.898 0.896 0.743 0.909 0.545 CA 1.567 12 residues pruned to eliminate duplicates Z: 16 14.806 2.022 0.448 0.547 0.933 0.400 CB 1.335 13 residues pruned to eliminate duplicates Z: 11 18.098 1.880 0.960 0.854 0.900 0.400 CA 1.274 11 residues pruned to eliminate duplicates Z: 12 22.108 2.184 0.644 0.584 1.000 0.636 CB 1.712 12 residues pruned to eliminate duplicates Z: 13 21.095 2.045 0.701 0.609 1.000 0.417 CB 1.578 13 residues pruned to eliminate duplicates Z: 10 25.824 1.995 1.154 0.881 0.889 0.444 CA 1.632 9 residues pruned to eliminate duplicates Z: 10 20.852 1.936 1.030 0.898 0.889 0.333 CA 1.423 10 residues pruned to eliminate duplicates Z: 27 14.545 1.806 0.669 0.439 0.846 0.462 CB 1.192 21 residues pruned to eliminate duplicates Z: 9 25.551 2.205 0.929 0.897 0.875 0.625 CA 1.738 9 residues pruned to eliminate duplicates Z: 17 15.780 2.021 0.662 0.501 0.938 0.375 CB 1.251 17 residues pruned to eliminate duplicates 366 residues left after pruning, divided into chains as follows: A: 7 B: 53 C: 126 D: 155 E: 12 F: 13 CC for partial structure against native data = 37.56 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.598, Connect. = 0.707 for dens.mod. cycle 1 = 0.300, Contrast = 0.698, Connect. = 0.741 for dens.mod. cycle 2 = 0.300, Contrast = 0.846, Connect. = 0.776 for dens.mod. cycle 3 = 0.300, Contrast = 0.869, Connect. = 0.779 for dens.mod. cycle 4 = 0.300, Contrast = 0.890, Connect. = 0.781 for dens.mod. cycle 5 = 0.300, Contrast = 0.897, Connect. = 0.783 for dens.mod. cycle 6 = 0.300, Contrast = 0.905, Connect. = 0.784 for dens.mod. cycle 7 = 0.300, Contrast = 0.906, Connect. = 0.785 for dens.mod. cycle 8 = 0.300, Contrast = 0.909, Connect. = 0.786 for dens.mod. cycle 9 = 0.300, Contrast = 0.908, Connect. = 0.787 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2109 peaks > 0.5 sigma used to seed fragment search Space for about 710 unique residues taking solvent into account 447 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 33.241 2.352 0.843 0.923 0.929 0.643 CA 1.551 B: 16 35.281 2.310 0.844 0.806 1.000 0.733 CA 1.638 15 residues pruned to eliminate duplicates C: 18 27.206 2.417 0.571 0.786 0.882 0.765 CA 1.531 16 residues pruned to eliminate duplicates D: 16 36.207 2.394 0.875 0.920 0.867 0.800 CA 1.692 E: 15 39.996 2.461 0.850 0.910 1.000 0.857 CA 1.665 18 residues pruned to eliminate duplicates F: 14 19.895 2.406 0.955 0.543 0.769 0.538 CB 1.462 G: 90 73.572 2.437 0.914 0.537 0.944 0.607 CB 1.709 30 residues pruned to eliminate duplicates H: 114 58.064 2.232 0.891 0.479 0.894 0.558 CB 1.479 57 residues pruned to eliminate duplicates I: 58 52.704 2.403 0.984 0.499 0.895 0.526 CB 1.638 58 residues pruned to eliminate duplicates J: 14 31.494 2.290 0.701 0.910 1.000 0.692 CA 1.591 K: 37 50.329 2.393 0.904 0.546 0.972 0.583 CB 1.810 37 residues pruned to eliminate duplicates L: 8 10.775 1.960 0.745 0.618 0.714 0.429 CA 1.491 M: 15 24.871 2.082 1.041 0.611 0.929 0.643 CB 1.517 8 residues pruned to eliminate duplicates N: 14 26.642 2.269 0.580 0.917 1.000 1.000 CA 1.454 14 residues pruned to eliminate duplicates O: 16 42.939 2.444 1.064 0.945 0.933 0.733 CB 1.629 16 residues pruned to eliminate duplicates P: 18 38.727 2.294 1.122 0.888 0.941 0.706 CB 1.477 18 residues pruned to eliminate duplicates Q: 17 33.506 2.344 0.819 0.889 0.938 0.875 CB 1.509 17 residues pruned to eliminate duplicates R: 10 14.646 1.992 0.603 0.826 0.889 0.667 CA 1.298 S: 13 27.329 2.439 0.760 0.873 0.750 0.667 CA 1.786 13 residues pruned to eliminate duplicates T: 93 72.022 2.366 0.986 0.525 0.924 0.565 CB 1.688 90 residues pruned to eliminate duplicates U: 16 42.326 2.440 1.013 0.921 0.933 0.667 CB 1.678 16 residues pruned to eliminate duplicates V: 87 65.614 2.428 0.927 0.500 0.872 0.593 CB 1.733 87 residues pruned to eliminate duplicates W: 14 33.867 2.426 0.719 0.905 0.923 0.692 CA 1.737 14 residues pruned to eliminate duplicates X: 36 52.845 2.368 1.005 0.591 0.971 0.743 CA 1.774 40 residues pruned to eliminate duplicates Y: 11 20.036 2.007 0.628 0.879 0.900 0.700 CA 1.562 11 residues pruned to eliminate duplicates Z: 29 47.918 2.466 1.115 0.611 0.893 0.500 CB 1.750 15 residues pruned to eliminate duplicates Z: 16 44.076 2.325 1.122 0.907 1.000 0.667 CB 1.640 16 residues pruned to eliminate duplicates Z: 15 50.063 2.435 1.306 0.912 0.929 0.714 CB 1.818 15 residues pruned to eliminate duplicates Z: 14 25.170 2.144 0.627 0.768 1.000 0.692 CA 1.579 14 residues pruned to eliminate duplicates Z: 17 32.868 2.382 0.740 0.911 0.938 0.875 CB 1.499 17 residues pruned to eliminate duplicates Z: 18 33.117 2.297 0.982 0.855 0.941 0.529 CB 1.383 18 residues pruned to eliminate duplicates Z: 34 46.550 2.254 1.055 0.520 0.970 0.636 CA 1.769 34 residues pruned to eliminate duplicates Z: 16 30.182 2.158 0.575 0.918 1.000 0.733 CA 1.617 14 residues pruned to eliminate duplicates Z: 17 32.194 2.373 0.687 0.901 0.938 0.812 CB 1.530 17 residues pruned to eliminate duplicates Z: 86 70.486 2.432 0.925 0.541 0.918 0.612 CB 1.709 86 residues pruned to eliminate duplicates Z: 34 49.713 2.343 1.078 0.561 0.939 0.576 CB 1.782 32 residues pruned to eliminate duplicates Z: 28 40.180 2.144 0.954 0.630 0.963 0.667 CA 1.696 Z: 15 19.857 2.176 0.409 0.934 0.929 0.857 CA 1.299 15 residues pruned to eliminate duplicates Z: 14 25.007 2.088 0.686 0.717 1.000 0.538 CA 1.618 14 residues pruned to eliminate duplicates Z: 88 70.395 2.431 0.933 0.521 0.908 0.563 CB 1.732 88 residues pruned to eliminate duplicates Z: 70 51.157 2.383 0.897 0.445 0.899 0.623 CB 1.605 70 residues pruned to eliminate duplicates Z: 12 20.639 2.075 0.681 0.787 1.000 0.909 CB 1.386 12 residues pruned to eliminate duplicates Z: 14 39.455 2.541 0.738 0.917 1.000 0.769 CA 1.748 14 residues pruned to eliminate duplicates Z: 30 50.977 2.482 1.063 0.620 0.931 0.483 CB 1.773 29 residues pruned to eliminate duplicates Z: 8 22.846 2.401 0.486 0.875 1.000 0.571 CB 1.759 8 residues pruned to eliminate duplicates Z: 15 35.512 2.234 0.905 0.922 0.929 0.643 CB 1.689 15 residues pruned to eliminate duplicates Z: 15 32.752 2.183 0.745 0.935 1.000 0.929 CA 1.602 15 residues pruned to eliminate duplicates Z: 15 30.154 2.384 0.770 0.792 1.000 0.571 CB 1.478 15 residues pruned to eliminate duplicates Z: 10 21.568 2.055 0.862 0.860 0.889 0.889 CB 1.554 10 residues pruned to eliminate duplicates Z: 85 73.037 2.425 0.933 0.542 0.964 0.619 CB 1.691 85 residues pruned to eliminate duplicates Z: 17 43.495 2.373 1.174 0.882 0.938 0.562 CB 1.627 17 residues pruned to eliminate duplicates Z: 87 65.033 2.393 0.950 0.510 0.907 0.523 CB 1.640 87 residues pruned to eliminate duplicates Z: 32 44.032 2.365 0.881 0.532 0.968 0.645 CB 1.779 32 residues pruned to eliminate duplicates Z: 9 17.365 2.368 0.607 0.821 0.750 0.625 CA 1.629 9 residues pruned to eliminate duplicates Z: 90 78.241 2.441 1.024 0.534 0.921 0.674 CB 1.763 90 residues pruned to eliminate duplicates Z: 13 19.870 2.220 0.914 0.599 0.917 0.833 CB 1.340 Z: 22 16.835 2.049 0.584 0.433 0.952 0.571 CB 1.274 Z: 16 40.796 2.450 0.852 0.929 0.933 0.800 CB 1.741 16 residues pruned to eliminate duplicates Z: 16 41.026 2.445 0.749 0.940 1.000 0.867 CA 1.719 16 residues pruned to eliminate duplicates Z: 14 24.043 2.020 0.891 0.774 0.923 0.615 CB 1.484 14 residues pruned to eliminate duplicates Z: 18 29.580 2.238 0.438 0.888 1.000 0.765 CB 1.606 18 residues pruned to eliminate duplicates Z: 12 23.150 2.276 0.900 0.627 0.818 0.727 CB 1.750 12 residues pruned to eliminate duplicates Z: 83 53.604 2.350 0.850 0.438 0.915 0.524 CB 1.588 83 residues pruned to eliminate duplicates Z: 14 19.265 2.097 0.637 0.788 0.846 0.615 CA 1.428 14 residues pruned to eliminate duplicates Z: 8 5.465 2.130 -0.306 0.574 0.857 0.429 CB 1.519 Z: 6 5.439 1.840 0.372 0.456 0.800 0.800 N 1.261 Z: 10 19.688 2.144 0.591 0.830 0.889 0.778 CB 1.628 10 residues pruned to eliminate duplicates Z: 59 57.374 2.418 1.055 0.498 0.914 0.552 CB 1.662 59 residues pruned to eliminate duplicates Z: 18 33.732 2.229 0.868 0.892 0.941 0.706 CB 1.500 18 residues pruned to eliminate duplicates Z: 13 25.082 2.230 0.547 0.812 1.000 0.750 CA 1.599 13 residues pruned to eliminate duplicates Z: 19 28.250 2.313 0.596 0.775 0.944 0.778 CB 1.498 19 residues pruned to eliminate duplicates Z: 6 9.170 1.497 0.847 0.804 1.000 0.600 N 1.138 6 residues pruned to eliminate duplicates Z: 16 22.405 2.326 0.297 0.872 0.933 0.800 CB 1.498 16 residues pruned to eliminate duplicates Z: 15 34.195 2.241 0.732 0.943 1.000 0.929 CA 1.632 16 residues pruned to eliminate duplicates Z: 30 49.046 2.450 1.198 0.593 0.862 0.379 CB 1.795 30 residues pruned to eliminate duplicates Z: 9 18.033 2.101 0.400 0.846 1.000 0.875 CA 1.611 9 residues pruned to eliminate duplicates Z: 7 10.244 1.924 0.553 0.813 0.667 0.333 CA 1.599 7 residues pruned to eliminate duplicates Z: 6 6.776 1.917 0.310 0.748 0.800 0.600 CA 1.209 6 residues pruned to eliminate duplicates Z: 15 26.642 2.112 0.695 0.929 1.000 0.857 CB 1.392 Z: 10 27.854 2.162 1.230 0.710 1.000 0.889 CA 1.591 Z: 29 39.058 2.102 0.982 0.597 0.964 0.607 CB 1.674 29 residues pruned to eliminate duplicates Z: 16 25.427 2.299 0.475 0.834 0.933 0.600 CA 1.555 16 residues pruned to eliminate duplicates Z: 19 19.687 2.072 0.805 0.498 0.889 0.667 CB 1.398 22 residues pruned to eliminate duplicates Z: 85 65.402 2.424 0.871 0.534 0.917 0.595 CB 1.660 85 residues pruned to eliminate duplicates Z: 15 52.732 2.447 1.234 0.936 1.000 0.500 CA 1.795 15 residues pruned to eliminate duplicates Z: 14 19.648 2.094 0.421 0.793 0.923 0.846 CA 1.535 14 residues pruned to eliminate duplicates Z: 16 26.574 2.260 0.451 0.891 0.933 0.933 CA 1.612 16 residues pruned to eliminate duplicates Z: 59 58.653 2.266 0.876 0.596 0.983 0.724 CB 1.682 75 residues pruned to eliminate duplicates Z: 16 20.898 1.965 0.725 0.890 0.933 0.800 CB 1.228 16 residues pruned to eliminate duplicates Z: 17 33.515 2.335 0.900 0.895 0.938 0.625 CB 1.445 17 residues pruned to eliminate duplicates Z: 47 43.684 2.156 0.904 0.579 0.935 0.696 CB 1.555 28 residues pruned to eliminate duplicates Z: 50 51.954 2.441 1.057 0.563 0.857 0.633 CB 1.623 50 residues pruned to eliminate duplicates Z: 7 5.952 1.833 0.336 0.334 0.833 0.667 CB 1.428 Z: 11 23.397 2.112 1.222 0.602 1.000 0.700 CB 1.431 11 residues pruned to eliminate duplicates Z: 27 34.249 2.132 0.857 0.558 0.923 0.538 CB 1.737 27 residues pruned to eliminate duplicates Z: 20 25.571 2.112 0.650 0.650 0.947 0.737 CB 1.545 26 residues pruned to eliminate duplicates Z: 10 5.512 1.922 0.004 0.501 1.000 0.556 CB 0.952 Z: 14 34.590 2.340 0.735 0.919 1.000 0.769 CA 1.665 14 residues pruned to eliminate duplicates Z: 9 5.137 1.751 0.205 0.368 0.750 0.500 CB 1.323 9 residues pruned to eliminate duplicates Z: 14 10.944 1.691 0.242 0.691 1.000 0.846 CB 1.214 14 residues pruned to eliminate duplicates Z: 30 33.624 2.028 0.907 0.580 0.966 0.690 CB 1.548 30 residues pruned to eliminate duplicates Z: 16 22.431 2.078 0.390 0.878 1.000 0.867 CB 1.456 14 residues pruned to eliminate duplicates Z: 46 27.557 1.951 0.869 0.474 0.867 0.556 CB 1.334 46 residues pruned to eliminate duplicates Z: 15 36.460 2.220 0.991 0.915 1.000 0.571 CA 1.558 15 residues pruned to eliminate duplicates Z: 12 20.024 2.104 0.723 0.757 0.909 0.727 CA 1.458 12 residues pruned to eliminate duplicates Z: 27 35.535 2.133 0.979 0.606 0.962 0.692 CB 1.552 27 residues pruned to eliminate duplicates Z: 7 10.112 1.837 0.768 0.776 0.833 0.667 CB 1.196 7 residues pruned to eliminate duplicates Z: 33 35.688 2.368 1.054 0.371 0.844 0.688 CB 1.764 33 residues pruned to eliminate duplicates Z: 11 16.935 2.107 0.514 0.676 1.000 0.900 CB 1.427 12 residues pruned to eliminate duplicates Z: 39 31.180 2.160 0.719 0.521 0.921 0.737 CB 1.449 39 residues pruned to eliminate duplicates Z: 15 18.687 1.892 0.666 0.761 0.929 0.643 CB 1.353 15 residues pruned to eliminate duplicates Z: 57 57.980 2.437 1.063 0.497 0.911 0.518 CB 1.698 57 residues pruned to eliminate duplicates Z: 38 22.928 2.091 0.810 0.295 0.865 0.622 CB 1.448 38 residues pruned to eliminate duplicates Z: 10 23.691 1.908 0.840 0.838 1.000 0.556 CA 1.681 10 residues pruned to eliminate duplicates Z: 12 27.268 2.532 0.425 0.907 0.909 0.818 CA 1.782 12 residues pruned to eliminate duplicates Z: 66 30.476 2.029 0.548 0.464 0.908 0.646 CB 1.376 83 residues pruned to eliminate duplicates Z: 31 14.231 1.876 0.506 0.294 0.867 0.667 CB 1.337 Z: 9 3.507 1.688 -0.088 0.300 0.875 0.375 CB 1.150 Z: 71 33.762 1.965 0.635 0.521 0.957 0.714 CB 1.285 31 residues pruned to eliminate duplicates Z: 63 61.079 2.419 0.983 0.483 0.935 0.710 CB 1.759 62 residues pruned to eliminate duplicates Z: 14 12.197 1.735 0.451 0.493 0.923 0.615 CB 1.466 14 residues pruned to eliminate duplicates Z: 28 37.119 2.119 0.892 0.651 0.926 0.667 CB 1.672 28 residues pruned to eliminate duplicates Z: 9 6.091 1.684 0.547 0.278 0.750 0.500 N 1.416 Z: 12 17.760 2.093 0.540 0.801 0.909 0.818 CB 1.405 12 residues pruned to eliminate duplicates Z: 11 12.753 1.864 0.598 0.869 0.800 0.700 CA 1.237 11 residues pruned to eliminate duplicates Z: 28 25.664 1.904 0.783 0.487 0.963 0.519 CB 1.530 28 residues pruned to eliminate duplicates Z: 16 25.088 2.115 0.634 0.901 0.933 0.600 CB 1.434 16 residues pruned to eliminate duplicates Z: 23 33.571 2.104 0.874 0.651 0.955 0.727 CB 1.652 23 residues pruned to eliminate duplicates Z: 119 70.977 2.315 0.804 0.488 0.941 0.593 CB 1.683 119 residues pruned to eliminate duplicates Z: 9 27.461 2.338 0.748 0.843 1.000 0.500 CA 1.769 9 residues pruned to eliminate duplicates Z: 113 72.866 2.399 0.868 0.468 0.929 0.625 CB 1.709 113 residues pruned to eliminate duplicates Z: 14 36.453 2.298 0.918 0.918 1.000 0.692 CB 1.618 14 residues pruned to eliminate duplicates Z: 29 47.784 2.437 0.981 0.615 0.929 0.536 CB 1.807 29 residues pruned to eliminate duplicates 6 1.953 1.259 0.002 0.670 1.000 0.400 O 0.592 ? Z: 11 20.512 2.125 0.404 0.834 1.000 0.800 CA 1.630 11 residues pruned to eliminate duplicates Z: 25 35.850 2.210 1.065 0.515 0.875 0.458 CA 1.806 24 residues pruned to eliminate duplicates Z: 12 18.442 2.106 0.654 0.772 0.909 0.636 CB 1.380 12 residues pruned to eliminate duplicates Z: 18 20.887 1.934 0.609 0.844 0.941 0.588 CB 1.287 18 residues pruned to eliminate duplicates Z: 6 12.325 1.977 0.353 0.873 1.000 0.800 CB 1.501 6 residues pruned to eliminate duplicates Z: 27 30.557 2.103 0.957 0.549 0.923 0.577 CB 1.503 27 residues pruned to eliminate duplicates Z: 96 59.208 2.264 0.872 0.518 0.895 0.642 CB 1.573 96 residues pruned to eliminate duplicates Z: 13 16.925 2.071 0.633 0.649 0.917 0.917 CA 1.371 13 residues pruned to eliminate duplicates Z: 23 20.548 2.093 0.751 0.598 0.909 0.773 CB 1.197 23 residues pruned to eliminate duplicates Z: 42 36.271 2.239 0.879 0.538 0.878 0.463 CB 1.477 42 residues pruned to eliminate duplicates Z: 15 26.868 1.836 1.070 0.914 1.000 0.857 CA 1.337 15 residues pruned to eliminate duplicates Z: 15 22.423 1.882 0.770 0.890 1.000 0.714 CB 1.294 15 residues pruned to eliminate duplicates Z: 11 27.358 1.943 0.891 0.875 1.000 0.700 O 1.712 13 residues pruned to eliminate duplicates Z: 121 70.738 2.343 0.934 0.469 0.892 0.608 CB 1.649 121 residues pruned to eliminate duplicates Z: 63 46.216 2.219 0.793 0.552 0.935 0.742 CB 1.499 128 residues pruned to eliminate duplicates Z: 25 27.715 2.140 0.578 0.653 0.917 0.667 CB 1.584 17 residues pruned to eliminate duplicates Z: 10 12.487 1.928 0.576 0.899 0.778 0.778 CA 1.259 10 residues pruned to eliminate duplicates Z: 55 36.923 2.122 0.658 0.551 0.926 0.722 CB 1.468 Z: 20 16.013 2.116 0.602 0.438 0.842 0.737 CB 1.371 Z: 15 39.654 2.203 1.027 0.930 1.000 0.643 CA 1.659 15 residues pruned to eliminate duplicates Z: 12 18.296 2.101 0.531 0.799 1.000 0.727 CB 1.320 12 residues pruned to eliminate duplicates Z: 47 38.862 2.139 0.782 0.562 0.913 0.630 CB 1.550 56 residues pruned to eliminate duplicates Z: 27 26.226 2.000 0.820 0.565 0.885 0.462 CB 1.500 26 residues pruned to eliminate duplicates Z: 7 8.501 1.710 0.772 0.674 0.667 0.667 C 1.462 7 residues pruned to eliminate duplicates Z: 29 43.997 2.463 0.814 0.594 0.929 0.643 CA 1.832 29 residues pruned to eliminate duplicates Z: 53 65.071 2.315 1.130 0.588 0.981 0.654 CB 1.714 84 residues pruned to eliminate duplicates Z: 20 27.860 2.093 0.673 0.651 1.000 0.789 CB 1.586 20 residues pruned to eliminate duplicates Z: 14 27.502 2.156 0.777 0.785 1.000 0.538 CA 1.549 14 residues pruned to eliminate duplicates Z: 8 4.213 1.615 0.788 0.096 0.714 0.571 N 1.295 Z: 87 70.156 2.429 0.920 0.542 0.930 0.605 CB 1.675 87 residues pruned to eliminate duplicates Z: 20 17.498 2.144 0.723 0.389 0.895 0.632 CB 1.366 20 residues pruned to eliminate duplicates Z: 56 40.768 2.121 0.708 0.593 0.945 0.618 CB 1.468 46 residues pruned to eliminate duplicates Z: 8 4.867 1.907 -0.046 0.479 0.857 0.714 CB 1.205 Z: 90 74.116 2.422 0.970 0.529 0.910 0.607 CB 1.759 90 residues pruned to eliminate duplicates Z: 15 19.294 1.845 0.546 0.912 0.929 0.857 CB 1.379 15 residues pruned to eliminate duplicates Z: 17 48.387 2.403 1.347 0.930 0.938 0.500 CB 1.600 17 residues pruned to eliminate duplicates Z: 88 58.439 2.329 0.840 0.476 0.897 0.621 CB 1.671 88 residues pruned to eliminate duplicates Z: 24 19.261 1.919 0.563 0.569 0.913 0.652 CB 1.372 21 residues pruned to eliminate duplicates Z: 12 25.693 2.275 1.074 0.470 1.000 0.727 CA 1.692 12 residues pruned to eliminate duplicates Z: 70 34.783 1.975 0.703 0.517 0.957 0.594 CB 1.280 71 residues pruned to eliminate duplicates Z: 19 29.247 2.181 0.510 0.904 1.000 0.944 CA 1.491 19 residues pruned to eliminate duplicates Z: 28 29.724 1.912 1.015 0.674 0.963 0.852 CB 1.313 29 residues pruned to eliminate duplicates Z: 16 25.928 2.087 0.527 0.929 1.000 0.733 CB 1.470 16 residues pruned to eliminate duplicates Z: 17 18.162 1.911 0.493 0.864 0.938 0.875 CB 1.245 17 residues pruned to eliminate duplicates Z: 17 22.758 2.028 0.432 0.844 1.000 0.688 CA 1.457 17 residues pruned to eliminate duplicates Z: 13 10.965 2.190 0.870 0.281 0.917 0.333 CB 1.080 13 residues pruned to eliminate duplicates Z: 12 12.498 1.917 0.451 0.641 1.000 0.818 CA 1.187 12 residues pruned to eliminate duplicates Z: 12 15.525 2.023 0.337 0.858 1.000 0.727 CA 1.274 12 residues pruned to eliminate duplicates Z: 16 24.504 2.032 0.901 0.904 0.933 0.800 CB 1.250 16 residues pruned to eliminate duplicates Z: 16 17.127 1.859 0.600 0.827 0.867 0.667 CB 1.293 16 residues pruned to eliminate duplicates Z: 11 22.147 1.983 0.806 0.798 1.000 0.600 CA 1.506 11 residues pruned to eliminate duplicates Z: 9 23.442 1.976 0.944 0.795 1.000 0.750 CA 1.667 9 residues pruned to eliminate duplicates Z: 7 5.049 1.974 -0.099 0.699 1.000 0.667 CB 0.966 Z: 15 7.514 1.803 0.526 0.237 0.786 0.500 CB 1.260 15 residues pruned to eliminate duplicates Z: 7 2.647 1.547 0.032 0.324 0.833 0.500 CB 0.985 7 residues pruned to eliminate duplicates Z: 6 2.700 1.699 -0.146 0.668 0.800 0.800 CB 0.890 Z: 18 21.345 2.128 0.611 0.513 1.000 0.588 CB 1.491 18 residues pruned to eliminate duplicates Z: 89 69.799 2.403 0.917 0.507 0.932 0.614 CB 1.721 89 residues pruned to eliminate duplicates Z: 16 18.991 2.031 0.318 0.896 0.933 0.867 CA 1.406 16 residues pruned to eliminate duplicates Z: 23 11.542 1.874 0.491 0.233 0.909 0.591 CB 1.322 23 residues pruned to eliminate duplicates Z: 7 15.188 2.119 0.654 0.659 1.000 0.833 CA 1.526 7 residues pruned to eliminate duplicates Z: 72 56.375 2.383 0.983 0.487 0.887 0.549 CB 1.617 72 residues pruned to eliminate duplicates Z: 25 24.835 2.103 0.659 0.644 0.958 0.625 CB 1.326 25 residues pruned to eliminate duplicates Z: 30 32.973 2.134 0.791 0.584 0.931 0.414 CA 1.588 25 residues pruned to eliminate duplicates Z: 7 6.056 1.846 -0.049 0.545 1.000 0.833 CB 1.348 6 residues pruned to eliminate duplicates Z: 22 26.300 2.090 0.837 0.666 0.857 0.714 CB 1.495 23 residues pruned to eliminate duplicates Z: 14 9.481 1.782 0.609 0.367 0.846 0.462 CB 1.251 14 residues pruned to eliminate duplicates Z: 15 23.562 1.891 0.767 0.919 1.000 0.929 CB 1.328 15 residues pruned to eliminate duplicates Z: 54 31.342 1.984 0.505 0.581 0.906 0.679 CB 1.472 57 residues pruned to eliminate duplicates Z: 28 32.670 2.280 0.782 0.550 0.889 0.593 CA 1.658 Z: 27 35.506 2.186 0.779 0.626 0.962 0.577 CA 1.653 28 residues pruned to eliminate duplicates Z: 15 21.688 1.908 0.749 0.869 0.929 0.714 CB 1.367 15 residues pruned to eliminate duplicates Z: 17 18.448 1.971 0.310 0.812 0.938 0.688 CB 1.452 17 residues pruned to eliminate duplicates Z: 16 16.309 1.907 0.671 0.587 0.933 0.533 CB 1.303 16 residues pruned to eliminate duplicates Z: 31 22.082 2.191 0.814 0.289 0.867 0.500 CB 1.483 31 residues pruned to eliminate duplicates Z: 8 6.143 1.710 0.144 0.375 1.000 0.714 C 1.357 Z: 8 6.313 1.900 -0.052 0.771 1.000 1.000 CB 1.042 5 residues pruned to eliminate duplicates Z: 30 33.996 2.166 0.834 0.602 0.897 0.586 CB 1.608 29 residues pruned to eliminate duplicates Z: 52 47.280 2.456 0.758 0.498 0.843 0.608 CB 1.823 52 residues pruned to eliminate duplicates Z: 20 25.318 2.033 0.651 0.739 1.000 0.684 CB 1.397 20 residues pruned to eliminate duplicates Z: 41 23.188 1.881 0.646 0.492 0.950 0.600 CB 1.256 41 residues pruned to eliminate duplicates Z: 49 43.573 2.260 0.777 0.493 0.938 0.562 CB 1.682 49 residues pruned to eliminate duplicates Z: 29 24.179 2.103 0.686 0.572 0.893 0.679 CB 1.347 29 residues pruned to eliminate duplicates Z: 9 25.268 2.275 0.638 0.893 1.000 0.750 CB 1.721 9 residues pruned to eliminate duplicates Z: 14 14.300 2.180 0.401 0.408 0.846 0.462 CB 1.691 14 residues pruned to eliminate duplicates Z: 6 11.321 2.016 0.966 0.542 1.000 0.600 N 1.226 Z: 18 10.055 1.898 0.426 0.503 0.824 0.588 CB 1.090 18 residues pruned to eliminate duplicates Z: 51 45.385 2.157 0.859 0.522 0.960 0.680 CA 1.632 106 residues pruned to eliminate duplicates Z: 6 12.132 1.846 0.445 0.834 1.000 1.000 CB 1.524 6 residues pruned to eliminate duplicates Z: 54 40.615 2.132 0.673 0.601 0.906 0.736 CB 1.569 Z: 15 10.793 1.852 0.630 0.477 0.929 0.571 CB 1.053 15 residues pruned to eliminate duplicates Z: 12 22.311 2.120 0.765 0.797 1.000 0.818 CB 1.386 12 residues pruned to eliminate duplicates Z: 61 48.558 2.385 0.850 0.484 0.867 0.600 CB 1.665 61 residues pruned to eliminate duplicates Z: 62 59.351 2.395 1.020 0.484 0.951 0.607 CB 1.679 62 residues pruned to eliminate duplicates Z: 7 11.661 2.037 0.443 0.819 1.000 0.833 CB 1.228 7 residues pruned to eliminate duplicates Z: 13 20.682 2.044 1.010 0.557 0.917 0.750 CB 1.500 13 residues pruned to eliminate duplicates Z: 45 49.724 2.429 0.873 0.594 0.886 0.636 CA 1.699 45 residues pruned to eliminate duplicates Z: 49 22.831 1.940 0.505 0.450 0.854 0.667 CB 1.390 49 residues pruned to eliminate duplicates Z: 15 19.365 1.823 0.532 0.912 1.000 0.786 CB 1.312 15 residues pruned to eliminate duplicates Z: 11 20.518 2.111 0.639 0.832 1.000 0.800 CB 1.409 11 residues pruned to eliminate duplicates Z: 38 55.716 2.359 0.995 0.616 0.946 0.649 CA 1.844 38 residues pruned to eliminate duplicates Z: 13 21.136 2.042 0.729 0.794 1.000 0.750 CB 1.336 13 residues pruned to eliminate duplicates Z: 6 4.583 1.858 -0.339 0.724 1.000 0.600 CB 1.362 6 residues pruned to eliminate duplicates Z: 51 42.912 2.273 0.671 0.496 0.900 0.660 CB 1.782 60 residues pruned to eliminate duplicates Z: 6 14.988 2.285 0.567 0.670 1.000 0.600 CB 1.600 6 residues pruned to eliminate duplicates Z: 113 72.525 2.402 0.834 0.487 0.929 0.598 CB 1.697 113 residues pruned to eliminate duplicates Z: 30 39.848 2.429 0.773 0.616 0.897 0.483 CA 1.718 27 residues pruned to eliminate duplicates Z: 11 14.564 1.811 0.949 0.866 0.800 0.400 CA 1.194 11 residues pruned to eliminate duplicates Z: 69 31.088 1.934 0.544 0.519 0.912 0.632 CB 1.359 69 residues pruned to eliminate duplicates Z: 11 14.083 1.893 0.662 0.508 0.900 0.700 CA 1.561 11 residues pruned to eliminate duplicates Z: 9 22.841 2.099 1.056 0.815 1.000 0.500 CB 1.423 10 residues pruned to eliminate duplicates Z: 6 3.869 1.628 0.427 0.476 1.000 0.600 CB 0.763 Z: 26 28.232 1.963 0.861 0.543 0.960 0.720 CB 1.544 26 residues pruned to eliminate duplicates Z: 18 14.625 2.052 0.722 0.478 0.824 0.412 CB 1.247 18 residues pruned to eliminate duplicates Z: 19 21.135 2.129 0.507 0.595 0.944 0.722 CB 1.501 19 residues pruned to eliminate duplicates Z: 11 25.768 2.023 0.933 0.897 1.000 0.700 CA 1.492 11 residues pruned to eliminate duplicates Z: 12 42.313 2.630 0.958 0.899 1.000 0.727 CA 1.772 12 residues pruned to eliminate duplicates Z: 82 30.351 1.955 0.531 0.435 0.938 0.630 CB 1.285 71 residues pruned to eliminate duplicates Z: 7 3.324 1.542 0.506 0.454 0.667 0.333 CA 0.918 Z: 20 20.662 2.054 0.658 0.525 0.895 0.632 CB 1.518 20 residues pruned to eliminate duplicates Z: 17 22.019 2.182 0.588 0.557 0.938 0.688 CB 1.603 17 residues pruned to eliminate duplicates Z: 62 53.497 2.358 1.017 0.487 0.869 0.607 CB 1.681 62 residues pruned to eliminate duplicates Z: 9 21.908 1.965 0.958 0.879 1.000 0.625 CA 1.459 9 residues pruned to eliminate duplicates Z: 22 17.809 1.855 0.396 0.738 1.000 0.857 CB 1.213 22 residues pruned to eliminate duplicates Z: 12 16.731 1.900 0.732 0.905 1.000 0.818 CA 1.091 12 residues pruned to eliminate duplicates Z: 13 7.460 1.689 0.873 0.341 0.750 0.500 CB 1.079 Z: 10 9.883 1.914 0.897 0.464 0.778 0.778 CB 1.210 10 residues pruned to eliminate duplicates Z: 40 21.817 1.845 0.767 0.487 0.846 0.692 CB 1.283 40 residues pruned to eliminate duplicates Z: 9 27.331 2.168 1.018 0.883 1.000 0.750 CB 1.596 9 residues pruned to eliminate duplicates Z: 6 4.817 1.587 0.458 0.552 0.800 0.800 CA 1.107 6 residues pruned to eliminate duplicates Z: 90 60.233 2.349 0.932 0.510 0.854 0.573 CB 1.630 90 residues pruned to eliminate duplicates Z: 30 25.115 2.057 0.706 0.607 0.931 0.759 CB 1.289 30 residues pruned to eliminate duplicates Z: 6 2.178 1.772 -0.059 0.312 0.600 0.400 CA 1.199 6 residues pruned to eliminate duplicates Z: 7 3.228 1.426 0.569 0.451 0.667 0.500 CB 0.928 7 residues pruned to eliminate duplicates Z: 30 42.946 2.393 0.758 0.593 0.966 0.759 CA 1.797 31 residues pruned to eliminate duplicates Z: 27 20.735 2.043 0.572 0.609 0.846 0.577 CB 1.349 27 residues pruned to eliminate duplicates Z: 7 7.708 1.551 0.611 0.714 0.833 0.667 O 1.246 Z: 14 14.858 1.860 0.289 0.867 1.000 0.769 CB 1.257 14 residues pruned to eliminate duplicates Z: 27 24.262 2.118 0.404 0.643 1.000 0.731 CB 1.400 27 residues pruned to eliminate duplicates Z: 18 20.756 1.953 0.884 0.621 1.000 0.706 CB 1.220 18 residues pruned to eliminate duplicates Z: 9 25.210 2.122 0.929 0.896 1.000 0.625 CA 1.559 9 residues pruned to eliminate duplicates Z: 15 10.011 1.819 0.573 0.554 0.929 0.571 CB 0.956 15 residues pruned to eliminate duplicates Z: 17 26.549 2.118 0.719 0.575 1.000 0.625 CA 1.696 17 residues pruned to eliminate duplicates Z: 8 3.801 1.822 -0.354 0.725 1.000 0.714 CB 0.997 8 residues pruned to eliminate duplicates Z: 49 55.642 2.370 1.116 0.544 0.938 0.583 CB 1.637 49 residues pruned to eliminate duplicates Z: 15 42.483 2.430 1.282 0.871 0.929 0.571 CA 1.608 20 residues pruned to eliminate duplicates Z: 14 24.295 2.132 0.648 0.824 1.000 0.769 CA 1.448 14 residues pruned to eliminate duplicates Z: 62 50.142 2.352 0.918 0.494 0.885 0.541 CB 1.617 62 residues pruned to eliminate duplicates Z: 13 14.516 2.004 0.800 0.589 0.833 0.500 CB 1.280 13 residues pruned to eliminate duplicates Z: 13 9.342 1.870 0.468 0.824 0.750 0.667 CB 0.989 13 residues pruned to eliminate duplicates Z: 15 23.920 2.145 0.464 0.883 1.000 0.857 CB 1.472 15 residues pruned to eliminate duplicates Z: 41 50.100 2.323 0.916 0.557 0.950 0.575 CB 1.773 41 residues pruned to eliminate duplicates Z: 6 4.355 1.537 0.592 0.404 0.800 0.600 CB 1.100 Z: 9 24.319 2.114 0.964 0.893 1.000 0.625 CB 1.487 9 residues pruned to eliminate duplicates Z: 14 17.423 1.854 0.632 0.787 1.000 0.692 CB 1.241 14 residues pruned to eliminate duplicates Z: 43 58.515 2.482 0.981 0.634 0.952 0.548 CB 1.700 43 residues pruned to eliminate duplicates Z: 15 17.935 1.746 0.706 0.871 1.000 0.857 CA 1.174 15 residues pruned to eliminate duplicates Z: 30 40.821 2.388 0.795 0.574 0.966 0.586 CA 1.706 30 residues pruned to eliminate duplicates Z: 17 23.768 2.297 0.147 0.917 1.000 0.938 CA 1.592 17 residues pruned to eliminate duplicates 7 1.932 1.716 -0.168 0.274 0.833 0.500 CB 0.856 ? Z: 50 43.042 2.314 0.818 0.519 0.898 0.571 CB 1.598 50 residues pruned to eliminate duplicates Z: 15 26.894 1.780 1.103 0.911 1.000 0.500 CB 1.361 15 residues pruned to eliminate duplicates Z: 15 24.442 1.899 0.856 0.925 1.000 0.857 CB 1.300 15 residues pruned to eliminate duplicates Z: 15 19.762 1.857 0.460 0.903 1.000 0.929 CB 1.389 15 residues pruned to eliminate duplicates Z: 16 10.321 1.820 0.461 0.450 0.733 0.667 N 1.438 Z: 7 20.073 2.009 0.870 0.814 1.000 0.833 CB 1.660 7 residues pruned to eliminate duplicates Z: 49 25.424 1.870 0.785 0.452 0.896 0.604 CB 1.289 49 residues pruned to eliminate duplicates Z: 28 32.199 2.010 0.780 0.625 1.000 0.778 CB 1.540 28 residues pruned to eliminate duplicates Z: 22 22.083 1.973 0.750 0.570 0.857 0.762 CA 1.522 22 residues pruned to eliminate duplicates Z: 23 24.685 2.044 0.669 0.648 0.955 0.818 CB 1.408 23 residues pruned to eliminate duplicates Z: 89 69.983 2.405 0.934 0.531 0.943 0.580 CB 1.649 89 residues pruned to eliminate duplicates Z: 9 10.422 1.934 0.840 0.534 0.875 0.875 CB 1.145 Z: 40 21.838 1.793 0.671 0.558 0.846 0.744 CB 1.304 40 residues pruned to eliminate duplicates Z: 29 25.978 2.146 0.493 0.559 0.964 0.786 CB 1.499 29 residues pruned to eliminate duplicates Z: 19 20.953 2.197 0.882 0.475 0.889 0.611 CB 1.378 19 residues pruned to eliminate duplicates Z: 27 51.059 2.533 0.977 0.674 0.923 0.692 CB 1.845 27 residues pruned to eliminate duplicates Z: 10 15.339 1.917 0.921 0.904 0.889 0.667 CA 1.113 10 residues pruned to eliminate duplicates Z: 15 32.399 2.189 0.862 0.931 0.929 0.429 CB 1.598 15 residues pruned to eliminate duplicates Z: 7 5.868 1.954 0.345 0.291 0.833 0.500 CB 1.383 7 residues pruned to eliminate duplicates Z: 22 15.654 1.947 0.572 0.410 0.905 0.571 CB 1.356 22 residues pruned to eliminate duplicates Z: 8 9.819 1.405 1.328 0.779 1.000 0.571 CB 0.887 8 residues pruned to eliminate duplicates Z: 33 28.972 2.015 0.668 0.567 0.938 0.625 CB 1.523 33 residues pruned to eliminate duplicates Z: 29 33.109 2.160 0.668 0.643 0.964 0.679 CA 1.575 29 residues pruned to eliminate duplicates Z: 49 40.873 2.274 0.799 0.439 0.938 0.583 CB 1.637 49 residues pruned to eliminate duplicates Z: 20 20.232 2.183 0.506 0.530 0.947 0.579 CB 1.446 20 residues pruned to eliminate duplicates Z: 28 24.692 1.876 0.780 0.628 0.963 0.852 CB 1.310 28 residues pruned to eliminate duplicates Z: 16 25.013 1.982 0.805 0.926 1.000 0.867 CB 1.266 16 residues pruned to eliminate duplicates Z: 6 3.686 1.660 0.169 0.462 0.600 0.600 CB 1.472 4 residues pruned to eliminate duplicates Z: 84 68.556 2.414 0.779 0.536 0.976 0.639 CB 1.733 84 residues pruned to eliminate duplicates Z: 114 72.768 2.374 0.749 0.530 0.929 0.637 CB 1.723 135 residues pruned to eliminate duplicates Z: 12 6.908 1.457 0.707 0.411 0.727 0.455 CB 1.264 Z: 22 33.981 2.289 0.755 0.546 1.000 0.619 CB 1.765 22 residues pruned to eliminate duplicates Z: 21 26.215 2.096 0.769 0.594 0.900 0.700 CA 1.606 21 residues pruned to eliminate duplicates Z: 6 4.172 1.377 0.238 0.487 1.000 0.600 C 1.109 6 residues pruned to eliminate duplicates Z: 15 12.650 1.989 0.864 0.448 0.714 0.500 CB 1.347 15 residues pruned to eliminate duplicates Z: 26 22.423 1.813 0.872 0.643 0.920 0.720 CB 1.257 26 residues pruned to eliminate duplicates Z: 14 14.845 1.914 0.894 0.374 0.923 0.462 CB 1.408 14 residues pruned to eliminate duplicates Z: 12 14.484 1.859 0.762 0.752 0.909 0.909 CA 1.171 12 residues pruned to eliminate duplicates Z: 32 32.001 2.068 0.864 0.557 0.871 0.581 CB 1.620 32 residues pruned to eliminate duplicates Z: 31 32.449 2.288 0.614 0.592 0.933 0.667 CA 1.574 31 residues pruned to eliminate duplicates Z: 31 37.213 2.286 0.760 0.603 0.933 0.667 CB 1.640 31 residues pruned to eliminate duplicates Z: 26 23.038 2.040 0.492 0.556 0.920 0.680 CB 1.558 26 residues pruned to eliminate duplicates Z: 21 33.568 2.319 0.857 0.721 0.850 0.750 CB 1.679 21 residues pruned to eliminate duplicates Z: 19 32.829 2.378 0.917 0.652 0.944 0.389 CB 1.560 14 residues pruned to eliminate duplicates Z: 20 20.513 2.232 0.733 0.478 0.842 0.526 CB 1.477 20 residues pruned to eliminate duplicates Z: 10 4.430 1.801 -0.069 0.418 0.778 0.556 CB 1.233 8 residues pruned to eliminate duplicates Z: 13 18.857 2.185 0.581 0.454 0.917 0.583 CA 1.802 13 residues pruned to eliminate duplicates Z: 15 23.369 1.905 0.692 0.928 1.000 0.857 CB 1.357 15 residues pruned to eliminate duplicates 7 1.995 1.563 -0.039 0.473 0.833 0.667 CB 0.669 ? Z: 15 15.085 1.742 0.666 0.872 1.000 0.929 CA 1.013 15 residues pruned to eliminate duplicates Z: 12 31.005 2.288 0.834 0.781 1.000 0.727 CB 1.739 12 residues pruned to eliminate duplicates Z: 15 24.605 1.881 0.880 0.916 1.000 0.714 CB 1.313 15 residues pruned to eliminate duplicates Z: 28 40.265 2.156 0.975 0.613 1.000 0.556 CB 1.635 27 residues pruned to eliminate duplicates Z: 7 8.691 1.993 0.162 0.405 1.000 0.833 CB 1.692 7 residues pruned to eliminate duplicates Z: 25 32.659 2.227 0.691 0.634 0.958 0.625 CA 1.628 26 residues pruned to eliminate duplicates Z: 11 13.073 1.784 0.645 0.799 0.900 0.600 CA 1.205 11 residues pruned to eliminate duplicates Z: 14 11.577 1.865 0.282 0.516 0.923 0.538 CB 1.432 Using tripeptides from previous cycle as seeds Z: 18 15.799 2.034 0.685 0.465 0.941 0.353 CB 1.231 32 residues pruned to eliminate duplicates Z: 16 20.656 2.178 0.617 0.523 0.933 0.267 CA 1.585 16 residues pruned to eliminate duplicates Z: 17 15.247 2.086 0.500 0.535 0.875 0.438 CB 1.344 17 residues pruned to eliminate duplicates Z: 12 16.438 2.201 0.612 0.653 0.818 0.636 CB 1.481 12 residues pruned to eliminate duplicates Z: 13 18.344 2.114 0.632 0.607 1.000 0.583 CB 1.386 13 residues pruned to eliminate duplicates Z: 29 32.389 2.084 0.863 0.610 0.964 0.571 CB 1.473 29 residues pruned to eliminate duplicates Z: 29 39.504 2.140 0.885 0.608 1.000 0.643 CB 1.669 29 residues pruned to eliminate duplicates Z: 29 37.469 2.130 0.982 0.605 0.929 0.500 CB 1.635 29 residues pruned to eliminate duplicates Z: 28 33.525 2.110 0.820 0.553 1.000 0.630 CB 1.596 28 residues pruned to eliminate duplicates Z: 36 37.447 2.080 0.949 0.543 0.943 0.514 CA 1.589 36 residues pruned to eliminate duplicates Z: 28 37.603 2.127 0.918 0.620 1.000 0.815 CB 1.584 28 residues pruned to eliminate duplicates Z: 28 40.095 2.156 0.969 0.631 0.963 0.667 CB 1.669 28 residues pruned to eliminate duplicates Z: 31 33.982 2.051 0.842 0.593 0.933 0.667 CB 1.610 31 residues pruned to eliminate duplicates Z: 29 41.333 2.165 0.985 0.596 1.000 0.536 CB 1.658 29 residues pruned to eliminate duplicates Z: 55 45.152 2.148 0.802 0.583 0.944 0.574 CB 1.552 54 residues pruned to eliminate duplicates Z: 11 22.870 2.171 0.844 0.797 0.900 0.600 CB 1.547 11 residues pruned to eliminate duplicates Z: 27 39.857 2.103 1.013 0.627 1.000 0.577 CB 1.638 27 residues pruned to eliminate duplicates Z: 28 40.185 2.156 0.968 0.608 1.000 0.667 CB 1.645 28 residues pruned to eliminate duplicates Z: 28 41.998 2.144 1.005 0.616 1.000 0.704 CB 1.685 28 residues pruned to eliminate duplicates Z: 28 40.631 2.119 0.892 0.665 1.000 0.704 CA 1.675 28 residues pruned to eliminate duplicates Z: 27 47.126 2.221 0.997 0.670 1.000 0.731 CB 1.781 28 residues pruned to eliminate duplicates Z: 15 22.941 2.119 0.741 0.679 1.000 0.714 CA 1.409 15 residues pruned to eliminate duplicates Z: 27 42.804 2.206 0.936 0.616 1.000 0.808 CA 1.762 27 residues pruned to eliminate duplicates Z: 28 41.172 2.168 0.959 0.629 0.963 0.704 CB 1.716 28 residues pruned to eliminate duplicates Z: 28 43.347 2.149 0.985 0.641 1.000 0.704 CA 1.714 27 residues pruned to eliminate duplicates Z: 7 8.861 1.843 1.046 0.500 0.833 0.667 N 1.150 7 residues pruned to eliminate duplicates Z: 29 35.239 2.083 0.928 0.596 0.929 0.750 CB 1.630 29 residues pruned to eliminate duplicates Z: 53 45.981 2.149 0.856 0.613 0.942 0.615 CB 1.524 53 residues pruned to eliminate duplicates Z: 6 3.329 1.175 0.613 0.395 1.000 0.600 CA 0.877 6 1.859 1.530 0.191 0.352 0.800 0.800 CA 0.669 ? Z: 6 5.324 1.494 0.583 0.404 1.000 0.600 O 1.113 6 residues pruned to eliminate duplicates Z: 41 41.470 2.188 0.722 0.555 0.975 0.800 CA 1.692 97 residues pruned to eliminate duplicates Z: 33 18.727 1.894 0.668 0.343 0.906 0.594 CB 1.372 33 residues pruned to eliminate duplicates Z: 87 66.325 2.227 0.885 0.586 0.953 0.616 CB 1.645 87 residues pruned to eliminate duplicates Z: 30 26.085 2.108 0.620 0.581 0.897 0.793 CB 1.463 6 residues pruned to eliminate duplicates Z: 6 3.661 1.423 0.659 0.312 1.000 0.400 CA 0.855 6 residues pruned to eliminate duplicates Z: 24 20.411 2.061 0.571 0.578 0.957 0.870 CB 1.275 24 residues pruned to eliminate duplicates Z: 29 25.728 2.151 0.477 0.593 0.964 0.821 CB 1.451 30 residues pruned to eliminate duplicates Z: 7 5.750 1.499 0.866 0.444 0.833 0.667 CB 1.067 6 residues pruned to eliminate duplicates Z: 6 4.902 1.639 0.374 0.435 1.000 0.800 CA 1.042 6 residues pruned to eliminate duplicates Z: 28 36.043 2.226 0.830 0.654 0.926 0.704 CA 1.594 28 residues pruned to eliminate duplicates Z: 15 24.934 2.140 0.873 0.726 0.857 0.643 CA 1.582 15 residues pruned to eliminate duplicates Z: 43 37.537 2.043 0.645 0.647 0.976 0.690 CA 1.540 43 residues pruned to eliminate duplicates Z: 30 33.826 2.122 0.742 0.608 1.000 0.759 CB 1.534 30 residues pruned to eliminate duplicates Z: 28 34.408 2.211 0.679 0.641 0.963 0.667 CA 1.623 28 residues pruned to eliminate duplicates Z: 96 42.333 2.030 0.562 0.537 0.895 0.674 CB 1.476 96 residues pruned to eliminate duplicates Z: 14 39.205 2.336 1.071 0.912 1.000 0.769 CA 1.591 14 residues pruned to eliminate duplicates Z: 68 37.993 1.961 0.688 0.541 0.896 0.657 CB 1.503 68 residues pruned to eliminate duplicates Z: 30 36.301 2.168 0.872 0.624 0.966 0.517 CB 1.530 30 residues pruned to eliminate duplicates Z: 28 34.957 2.214 0.787 0.641 0.926 0.481 CB 1.609 28 residues pruned to eliminate duplicates Z: 30 35.240 2.182 0.857 0.610 0.931 0.483 CB 1.562 30 residues pruned to eliminate duplicates Z: 28 38.733 2.200 0.884 0.661 0.963 0.481 CB 1.609 28 residues pruned to eliminate duplicates Z: 29 37.210 2.172 0.977 0.590 0.929 0.536 CA 1.618 29 residues pruned to eliminate duplicates Z: 29 33.032 2.172 0.784 0.632 0.929 0.571 CA 1.533 29 residues pruned to eliminate duplicates Z: 29 38.382 2.185 0.874 0.633 0.964 0.500 CB 1.621 29 residues pruned to eliminate duplicates Z: 28 35.431 2.226 0.818 0.657 0.889 0.556 CA 1.639 28 residues pruned to eliminate duplicates Z: 28 38.402 2.210 0.774 0.641 1.000 0.630 CB 1.653 28 residues pruned to eliminate duplicates Z: 15 20.441 1.909 0.534 0.828 1.000 0.857 CB 1.405 15 residues pruned to eliminate duplicates Z: 21 22.216 1.861 0.645 0.736 1.000 0.850 CB 1.312 21 residues pruned to eliminate duplicates Z: 44 18.997 1.786 0.607 0.472 0.837 0.605 CB 1.240 44 residues pruned to eliminate duplicates Z: 72 32.642 1.974 0.566 0.491 0.901 0.648 CB 1.403 72 residues pruned to eliminate duplicates Z: 24 19.555 1.824 0.548 0.688 1.000 0.739 CB 1.217 24 residues pruned to eliminate duplicates Z: 46 39.938 2.007 0.732 0.676 0.956 0.711 CB 1.524 46 residues pruned to eliminate duplicates Z: 42 22.288 1.844 0.652 0.469 0.878 0.610 CB 1.344 42 residues pruned to eliminate duplicates Z: 19 19.937 1.919 0.465 0.703 1.000 0.833 CB 1.390 19 residues pruned to eliminate duplicates Z: 27 18.897 1.841 0.592 0.543 0.923 0.731 CB 1.314 27 residues pruned to eliminate duplicates Z: 36 25.344 1.914 0.692 0.531 0.943 0.657 CB 1.360 36 residues pruned to eliminate duplicates Z: 42 22.643 1.878 0.567 0.481 0.902 0.659 CB 1.358 42 residues pruned to eliminate duplicates Z: 40 24.138 1.890 0.654 0.503 0.923 0.769 CB 1.336 40 residues pruned to eliminate duplicates Z: 21 23.742 1.860 0.769 0.734 1.000 0.800 CB 1.307 21 residues pruned to eliminate duplicates Z: 40 20.888 1.870 0.547 0.450 0.923 0.538 CB 1.319 40 residues pruned to eliminate duplicates Z: 32 25.027 1.927 0.759 0.533 0.903 0.613 CB 1.422 32 residues pruned to eliminate duplicates Z: 37 22.218 1.898 0.659 0.500 0.861 0.611 CB 1.365 37 residues pruned to eliminate duplicates Z: 70 28.283 1.934 0.519 0.478 0.913 0.681 CB 1.298 70 residues pruned to eliminate duplicates Z: 69 36.270 2.004 0.639 0.525 0.941 0.632 CB 1.388 69 residues pruned to eliminate duplicates Z: 67 34.488 2.010 0.593 0.528 0.909 0.636 CB 1.420 67 residues pruned to eliminate duplicates Z: 99 40.150 1.991 0.641 0.511 0.918 0.663 CB 1.337 99 residues pruned to eliminate duplicates Z: 54 26.530 1.918 0.713 0.449 0.925 0.509 CB 1.265 54 residues pruned to eliminate duplicates Z: 40 23.448 1.904 0.762 0.484 0.846 0.744 CB 1.344 40 residues pruned to eliminate duplicates Z: 49 22.706 1.922 0.726 0.424 0.854 0.667 CB 1.252 49 residues pruned to eliminate duplicates Z: 42 20.766 1.833 0.730 0.450 0.878 0.585 CB 1.227 42 residues pruned to eliminate duplicates Z: 51 23.743 1.997 0.416 0.449 0.900 0.640 CB 1.390 51 residues pruned to eliminate duplicates Z: 63 28.099 1.941 0.622 0.471 0.887 0.613 CB 1.316 63 residues pruned to eliminate duplicates Z: 87 36.514 1.987 0.648 0.481 0.907 0.593 CB 1.351 87 residues pruned to eliminate duplicates Z: 85 35.892 1.975 0.650 0.487 0.929 0.595 CB 1.312 85 residues pruned to eliminate duplicates Z: 89 37.212 2.004 0.623 0.490 0.909 0.625 CB 1.354 89 residues pruned to eliminate duplicates Z: 50 26.428 1.935 0.761 0.450 0.898 0.612 CB 1.298 50 residues pruned to eliminate duplicates Z: 68 32.631 1.985 0.592 0.522 0.910 0.672 CB 1.356 68 residues pruned to eliminate duplicates Z: 23 10.178 1.802 0.557 0.209 0.909 0.500 CB 1.200 23 residues pruned to eliminate duplicates Z: 78 29.625 1.929 0.579 0.491 0.883 0.636 CB 1.266 78 residues pruned to eliminate duplicates Z: 53 24.954 1.921 0.695 0.430 0.904 0.577 CB 1.264 53 residues pruned to eliminate duplicates Z: 71 34.362 1.981 0.600 0.532 0.943 0.714 CB 1.331 71 residues pruned to eliminate duplicates Z: 50 24.757 2.027 0.476 0.407 0.959 0.633 CB 1.360 50 residues pruned to eliminate duplicates Z: 52 25.443 2.007 0.518 0.438 0.922 0.608 CB 1.353 52 residues pruned to eliminate duplicates Z: 74 30.192 2.051 0.593 0.421 0.863 0.603 CB 1.362 74 residues pruned to eliminate duplicates Z: 33 24.808 2.081 0.446 0.592 0.938 0.688 CB 1.423 33 residues pruned to eliminate duplicates Z: 15 13.267 2.026 0.678 0.265 0.857 0.500 CB 1.590 15 residues pruned to eliminate duplicates Z: 89 37.124 2.031 0.637 0.476 0.920 0.614 CB 1.326 89 residues pruned to eliminate duplicates Z: 34 27.559 2.058 0.594 0.543 0.970 0.758 CB 1.445 34 residues pruned to eliminate duplicates Z: 49 24.309 2.038 0.410 0.428 0.938 0.667 CB 1.403 49 residues pruned to eliminate duplicates Z: 52 28.481 2.119 0.465 0.504 0.902 0.627 CB 1.419 52 residues pruned to eliminate duplicates Z: 27 25.839 2.076 0.537 0.610 0.962 0.615 CB 1.488 27 residues pruned to eliminate duplicates Z: 34 19.618 2.005 0.519 0.539 0.879 0.636 CB 1.229 34 residues pruned to eliminate duplicates Z: 28 22.030 2.031 0.357 0.620 1.000 0.704 CB 1.374 28 residues pruned to eliminate duplicates Z: 27 21.593 2.095 0.428 0.610 0.962 0.615 CB 1.327 27 residues pruned to eliminate duplicates Z: 50 26.377 2.028 0.563 0.507 0.898 0.653 CB 1.314 50 residues pruned to eliminate duplicates Z: 28 22.545 2.088 0.649 0.661 0.889 0.630 CB 1.222 28 residues pruned to eliminate duplicates Z: 26 25.033 2.120 0.510 0.649 0.960 0.760 CB 1.418 26 residues pruned to eliminate duplicates Z: 24 25.380 2.121 0.543 0.669 1.000 0.783 CB 1.383 24 residues pruned to eliminate duplicates Z: 43 34.298 2.077 0.717 0.589 0.929 0.619 CB 1.467 43 residues pruned to eliminate duplicates Z: 24 22.984 2.087 0.403 0.689 0.957 0.652 CB 1.440 24 residues pruned to eliminate duplicates Z: 46 33.098 2.099 0.610 0.564 0.978 0.600 CB 1.403 46 residues pruned to eliminate duplicates Z: 27 20.191 2.038 0.399 0.596 0.923 0.538 CB 1.374 27 residues pruned to eliminate duplicates Z: 25 23.771 2.098 0.483 0.684 0.958 0.667 CB 1.374 25 residues pruned to eliminate duplicates Z: 26 28.666 2.146 0.654 0.673 0.960 0.760 CB 1.434 26 residues pruned to eliminate duplicates Z: 31 24.586 2.087 0.686 0.598 0.900 0.600 CB 1.291 31 residues pruned to eliminate duplicates Z: 26 26.139 2.122 0.680 0.651 0.920 0.680 CB 1.384 26 residues pruned to eliminate duplicates Z: 25 21.190 2.091 0.559 0.646 0.917 0.667 CB 1.262 25 residues pruned to eliminate duplicates Z: 48 33.889 2.143 0.656 0.568 0.915 0.638 CB 1.425 48 residues pruned to eliminate duplicates Z: 57 23.610 1.960 0.558 0.493 0.875 0.518 CB 1.189 57 residues pruned to eliminate duplicates Z: 51 33.010 2.041 0.722 0.531 0.920 0.620 CB 1.400 51 residues pruned to eliminate duplicates Z: 44 33.397 2.145 0.713 0.584 0.930 0.558 CB 1.374 56 residues pruned to eliminate duplicates Z: 7 11.954 1.995 1.017 0.514 1.000 0.833 CA 1.196 7 residues pruned to eliminate duplicates Z: 16 20.929 2.201 0.685 0.577 0.867 0.600 CB 1.561 16 residues pruned to eliminate duplicates Z: 15 23.868 2.250 0.833 0.491 0.929 0.643 CB 1.681 15 residues pruned to eliminate duplicates Z: 16 23.587 2.209 0.986 0.569 0.867 0.733 CB 1.499 16 residues pruned to eliminate duplicates Z: 19 19.037 2.127 0.664 0.421 0.944 0.556 CB 1.458 19 residues pruned to eliminate duplicates Z: 18 22.027 2.169 0.661 0.449 1.000 0.765 CB 1.562 17 residues pruned to eliminate duplicates Z: 6 7.784 1.796 0.498 0.405 1.000 0.400 CA 1.429 6 residues pruned to eliminate duplicates Z: 21 18.159 2.116 0.715 0.361 0.950 0.650 CB 1.368 17 residues pruned to eliminate duplicates Z: 7 2.324 1.113 0.253 0.389 0.833 0.500 O 0.919 3 residues pruned to eliminate duplicates Z: 6 5.731 1.862 0.376 0.421 0.800 0.600 CA 1.358 6 residues pruned to eliminate duplicates Z: 29 43.994 2.501 0.820 0.603 0.893 0.643 CA 1.854 29 residues pruned to eliminate duplicates Z: 29 46.853 2.473 0.871 0.631 0.929 0.679 CB 1.821 29 residues pruned to eliminate duplicates Z: 28 50.273 2.509 0.977 0.626 0.963 0.630 CA 1.799 28 residues pruned to eliminate duplicates Z: 15 33.011 2.422 0.699 0.917 0.929 0.500 CA 1.629 15 residues pruned to eliminate duplicates Z: 29 43.937 2.458 0.770 0.604 0.929 0.679 CA 1.862 29 residues pruned to eliminate duplicates Z: 30 45.511 2.442 0.811 0.581 0.966 0.586 CB 1.831 30 residues pruned to eliminate duplicates Z: 29 49.830 2.482 0.954 0.604 0.964 0.571 CB 1.823 29 residues pruned to eliminate duplicates Z: 31 44.507 2.401 0.837 0.616 0.933 0.600 CB 1.770 31 residues pruned to eliminate duplicates Z: 29 51.065 2.472 1.006 0.639 0.929 0.571 CA 1.840 29 residues pruned to eliminate duplicates Z: 29 48.994 2.486 0.856 0.595 1.000 0.536 CB 1.833 29 residues pruned to eliminate duplicates Z: 32 38.472 2.331 0.870 0.563 0.935 0.645 CB 1.595 32 residues pruned to eliminate duplicates Z: 29 53.372 2.483 1.027 0.638 0.964 0.429 CB 1.826 30 residues pruned to eliminate duplicates Z: 29 48.340 2.512 0.917 0.639 0.893 0.500 CA 1.864 29 residues pruned to eliminate duplicates Z: 30 47.245 2.416 0.949 0.616 0.931 0.448 CA 1.794 30 residues pruned to eliminate duplicates Z: 16 47.803 2.605 1.120 0.804 0.933 0.667 CA 1.836 16 residues pruned to eliminate duplicates Z: 29 50.477 2.492 1.007 0.591 0.964 0.643 CB 1.813 29 residues pruned to eliminate duplicates Z: 7 9.084 2.174 0.429 0.420 0.833 0.333 CA 1.557 7 residues pruned to eliminate duplicates Z: 30 42.243 2.385 0.886 0.591 0.931 0.483 CB 1.717 30 residues pruned to eliminate duplicates Z: 29 52.362 2.502 1.106 0.644 0.929 0.500 CB 1.768 29 residues pruned to eliminate duplicates Z: 29 44.396 2.501 1.077 0.603 0.821 0.393 CB 1.783 29 residues pruned to eliminate duplicates Z: 6 4.343 1.727 0.769 0.313 0.800 0.400 CA 0.977 6 residues pruned to eliminate duplicates Z: 32 41.609 2.351 1.059 0.552 0.903 0.548 CB 1.625 32 residues pruned to eliminate duplicates Z: 30 48.924 2.427 1.092 0.603 0.931 0.448 CB 1.743 30 residues pruned to eliminate duplicates Z: 29 50.580 2.473 1.055 0.619 0.929 0.429 CB 1.811 29 residues pruned to eliminate duplicates Z: 29 44.730 2.447 1.036 0.615 0.893 0.536 CB 1.705 29 residues pruned to eliminate duplicates Z: 7 8.058 1.702 0.949 0.443 1.000 0.667 CB 1.052 7 residues pruned to eliminate duplicates Z: 55 40.156 2.089 0.950 0.467 0.944 0.593 CB 1.469 55 residues pruned to eliminate duplicates Z: 102 58.727 2.265 0.929 0.471 0.891 0.604 CB 1.545 102 residues pruned to eliminate duplicates Z: 81 47.784 2.313 0.785 0.435 0.875 0.625 CB 1.582 81 residues pruned to eliminate duplicates Z: 51 31.888 2.046 0.945 0.371 0.960 0.560 CB 1.355 51 residues pruned to eliminate duplicates Z: 135 79.110 2.312 0.868 0.520 0.955 0.604 CB 1.624 144 residues pruned to eliminate duplicates Z: 8 7.613 1.625 0.614 0.540 1.000 0.714 CA 1.055 8 residues pruned to eliminate duplicates Z: 133 78.633 2.323 0.870 0.513 0.939 0.591 CB 1.656 134 residues pruned to eliminate duplicates Z: 7 5.820 1.690 0.513 0.415 0.833 0.167 CA 1.218 7 residues pruned to eliminate duplicates Z: 81 54.380 2.369 0.990 0.434 0.887 0.588 CB 1.557 81 residues pruned to eliminate duplicates Z: 91 61.671 2.273 0.924 0.507 0.933 0.556 CB 1.582 91 residues pruned to eliminate duplicates Z: 61 47.927 2.440 0.884 0.454 0.850 0.617 CB 1.661 61 residues pruned to eliminate duplicates Z: 70 53.221 2.408 0.840 0.450 0.899 0.609 CB 1.695 70 residues pruned to eliminate duplicates Z: 70 52.519 2.377 0.928 0.442 0.913 0.652 CB 1.604 70 residues pruned to eliminate duplicates Z: 49 39.981 2.334 0.915 0.374 0.896 0.521 CB 1.650 49 residues pruned to eliminate duplicates Z: 103 60.302 2.244 0.921 0.505 0.922 0.637 CB 1.495 103 residues pruned to eliminate duplicates Z: 31 23.944 2.213 0.995 0.262 0.900 0.633 CB 1.443 31 residues pruned to eliminate duplicates Z: 69 50.708 2.411 0.736 0.476 0.897 0.618 CB 1.677 69 residues pruned to eliminate duplicates Z: 17 12.442 2.222 0.585 0.367 0.812 0.312 CB 1.254 17 residues pruned to eliminate duplicates Z: 91 69.568 2.437 0.829 0.527 0.922 0.611 CB 1.737 91 residues pruned to eliminate duplicates Z: 59 51.167 2.424 0.815 0.485 0.931 0.603 CB 1.664 59 residues pruned to eliminate duplicates Z: 86 71.553 2.455 0.955 0.553 0.882 0.647 CB 1.740 86 residues pruned to eliminate duplicates Z: 84 68.078 2.465 0.818 0.529 0.916 0.675 CB 1.770 84 residues pruned to eliminate duplicates Z: 113 73.664 2.392 0.864 0.467 0.938 0.589 CB 1.723 113 residues pruned to eliminate duplicates Z: 57 52.849 2.440 0.879 0.508 0.911 0.643 CB 1.678 57 residues pruned to eliminate duplicates Z: 38 53.795 2.467 0.973 0.662 0.892 0.595 CB 1.753 38 residues pruned to eliminate duplicates Z: 83 58.979 2.382 0.897 0.466 0.939 0.671 CB 1.589 83 residues pruned to eliminate duplicates Z: 93 72.740 2.403 0.958 0.547 0.913 0.641 CB 1.686 111 residues pruned to eliminate duplicates Z: 74 50.534 2.364 0.856 0.437 0.890 0.603 CB 1.616 74 residues pruned to eliminate duplicates Z: 90 71.175 2.426 0.882 0.545 0.933 0.618 CB 1.696 90 residues pruned to eliminate duplicates Z: 88 68.275 2.426 0.910 0.552 0.885 0.609 CB 1.696 88 residues pruned to eliminate duplicates Z: 48 49.714 2.471 0.928 0.522 0.872 0.596 CB 1.707 48 residues pruned to eliminate duplicates Z: 58 54.651 2.444 0.909 0.496 0.930 0.579 CB 1.675 58 residues pruned to eliminate duplicates Z: 54 47.117 2.458 0.809 0.513 0.887 0.547 CB 1.620 54 residues pruned to eliminate duplicates Z: 27 46.980 2.438 1.147 0.666 0.885 0.577 CB 1.707 27 residues pruned to eliminate duplicates Z: 88 73.289 2.453 0.965 0.534 0.920 0.552 CB 1.714 88 residues pruned to eliminate duplicates Z: 88 76.380 2.444 0.974 0.541 0.943 0.586 CB 1.730 88 residues pruned to eliminate duplicates Z: 56 54.357 2.455 1.048 0.507 0.873 0.473 CB 1.658 56 residues pruned to eliminate duplicates Z: 58 55.011 2.414 1.124 0.505 0.860 0.456 CB 1.644 58 residues pruned to eliminate duplicates Z: 41 62.253 2.516 1.163 0.631 0.925 0.600 CB 1.728 41 residues pruned to eliminate duplicates Z: 83 49.398 2.330 0.972 0.385 0.866 0.573 CB 1.550 83 residues pruned to eliminate duplicates Z: 46 56.393 2.485 0.962 0.604 0.911 0.556 CB 1.714 46 residues pruned to eliminate duplicates Z: 90 69.799 2.448 0.927 0.551 0.899 0.618 CB 1.660 90 residues pruned to eliminate duplicates Z: 92 75.642 2.397 0.954 0.553 0.945 0.593 CB 1.702 92 residues pruned to eliminate duplicates Z: 50 61.072 2.477 1.060 0.575 0.918 0.714 CB 1.732 50 residues pruned to eliminate duplicates Z: 66 58.152 2.373 1.000 0.500 0.892 0.600 CB 1.703 78 residues pruned to eliminate duplicates Z: 32 32.937 2.336 1.079 0.367 0.871 0.645 CB 1.613 32 residues pruned to eliminate duplicates Z: 21 32.214 2.499 0.943 0.412 0.900 0.650 CB 1.807 21 residues pruned to eliminate duplicates Z: 90 74.864 2.444 0.947 0.535 0.910 0.685 CB 1.770 90 residues pruned to eliminate duplicates Z: 86 73.158 2.442 1.108 0.516 0.918 0.459 CB 1.653 132 residues pruned to eliminate duplicates Z: 7 15.875 2.438 1.051 0.490 0.833 0.500 CA 1.571 7 residues pruned to eliminate duplicates Z: 88 66.895 2.429 0.833 0.532 0.908 0.529 CB 1.719 88 residues pruned to eliminate duplicates Z: 19 37.621 2.438 1.011 0.474 1.000 0.611 CA 1.857 19 residues pruned to eliminate duplicates Z: 95 62.414 2.373 0.795 0.519 0.915 0.543 CB 1.621 95 residues pruned to eliminate duplicates Z: 63 57.311 2.444 1.005 0.490 0.871 0.597 CB 1.721 63 residues pruned to eliminate duplicates Z: 50 54.738 2.497 1.028 0.528 0.898 0.469 CB 1.673 50 residues pruned to eliminate duplicates Z: 90 72.134 2.438 0.974 0.508 0.910 0.539 CB 1.732 90 residues pruned to eliminate duplicates Z: 93 64.929 2.285 1.031 0.520 0.902 0.554 CB 1.586 93 residues pruned to eliminate duplicates Z: 33 28.396 2.326 0.885 0.323 0.875 0.562 CB 1.589 33 residues pruned to eliminate duplicates Z: 62 55.921 2.437 0.909 0.465 0.918 0.574 CB 1.737 62 residues pruned to eliminate duplicates Z: 59 50.565 2.416 1.014 0.479 0.897 0.397 CB 1.554 59 residues pruned to eliminate duplicates Z: 46 52.676 2.345 0.915 0.548 0.933 0.600 CB 1.788 46 residues pruned to eliminate duplicates Z: 30 28.625 2.389 0.750 0.390 0.897 0.517 CB 1.593 30 residues pruned to eliminate duplicates Z: 53 43.027 2.373 0.931 0.443 0.904 0.481 CB 1.528 53 residues pruned to eliminate duplicates Z: 60 51.363 2.394 0.914 0.493 0.881 0.458 CB 1.667 60 residues pruned to eliminate duplicates Z: 57 48.523 2.399 0.941 0.485 0.893 0.536 CB 1.584 57 residues pruned to eliminate duplicates Z: 39 50.312 2.403 0.870 0.569 0.974 0.658 CB 1.745 39 residues pruned to eliminate duplicates Z: 91 72.088 2.446 0.916 0.533 0.911 0.611 CB 1.723 91 residues pruned to eliminate duplicates Z: 48 45.548 2.307 0.851 0.518 0.936 0.574 CB 1.632 48 residues pruned to eliminate duplicates Z: 63 62.022 2.440 0.977 0.467 0.952 0.597 CB 1.775 63 residues pruned to eliminate duplicates Z: 135 78.838 2.296 0.974 0.496 0.925 0.619 CB 1.630 135 residues pruned to eliminate duplicates Z: 61 61.325 2.443 1.062 0.459 0.900 0.600 CB 1.820 61 residues pruned to eliminate duplicates Z: 53 43.715 2.301 0.848 0.421 0.904 0.558 CB 1.712 53 residues pruned to eliminate duplicates Z: 91 70.563 2.410 0.958 0.526 0.900 0.656 CB 1.707 91 residues pruned to eliminate duplicates Z: 40 46.640 2.365 0.988 0.522 0.897 0.590 CB 1.733 40 residues pruned to eliminate duplicates Z: 90 73.338 2.422 0.949 0.513 0.921 0.607 CB 1.765 90 residues pruned to eliminate duplicates Z: 91 72.883 2.407 1.000 0.510 0.911 0.589 CB 1.733 91 residues pruned to eliminate duplicates Z: 48 52.581 2.311 0.922 0.523 0.936 0.660 CB 1.803 48 residues pruned to eliminate duplicates Z: 29 29.794 2.184 0.852 0.435 0.929 0.571 CA 1.604 29 residues pruned to eliminate duplicates Z: 32 47.801 2.318 1.002 0.558 0.968 0.645 CB 1.806 32 residues pruned to eliminate duplicates Z: 38 47.022 2.402 0.965 0.551 0.838 0.514 CA 1.860 38 residues pruned to eliminate duplicates Z: 37 46.113 2.384 0.807 0.537 0.944 0.639 CB 1.823 37 residues pruned to eliminate duplicates Z: 92 66.613 2.354 1.026 0.506 0.890 0.560 CB 1.635 92 residues pruned to eliminate duplicates Z: 38 58.092 2.414 1.055 0.554 1.000 0.703 CA 1.826 38 residues pruned to eliminate duplicates Z: 37 52.638 2.412 0.939 0.551 0.944 0.694 CA 1.890 37 residues pruned to eliminate duplicates Z: 38 50.317 2.416 1.037 0.513 0.892 0.622 CA 1.859 38 residues pruned to eliminate duplicates Z: 86 77.766 2.443 0.969 0.548 0.941 0.624 CB 1.777 86 residues pruned to eliminate duplicates Z: 54 58.781 2.355 0.906 0.537 0.962 0.679 CA 1.802 54 residues pruned to eliminate duplicates Z: 44 43.396 2.330 0.791 0.478 0.930 0.512 CA 1.743 44 residues pruned to eliminate duplicates Z: 30 42.492 2.388 0.801 0.546 0.966 0.586 CA 1.817 30 residues pruned to eliminate duplicates Z: 39 49.061 2.383 0.844 0.524 1.000 0.632 CA 1.768 39 residues pruned to eliminate duplicates Z: 39 52.773 2.406 0.947 0.565 0.974 0.684 CB 1.763 39 residues pruned to eliminate duplicates Z: 40 52.009 2.375 0.934 0.518 1.000 0.692 CB 1.782 40 residues pruned to eliminate duplicates Z: 43 46.399 2.322 0.900 0.502 0.929 0.619 CB 1.743 43 residues pruned to eliminate duplicates Z: 38 57.112 2.405 1.079 0.590 0.946 0.757 CB 1.821 38 residues pruned to eliminate duplicates Z: 48 49.025 2.332 1.048 0.489 0.894 0.660 CB 1.695 48 residues pruned to eliminate duplicates Z: 85 69.113 2.413 0.990 0.503 0.917 0.560 CB 1.709 85 residues pruned to eliminate duplicates Z: 90 77.852 2.434 1.038 0.513 0.921 0.584 CB 1.783 90 residues pruned to eliminate duplicates Z: 91 77.842 2.440 0.997 0.532 0.933 0.578 CB 1.748 91 residues pruned to eliminate duplicates Z: 47 40.476 2.260 0.976 0.459 0.870 0.565 CB 1.603 47 residues pruned to eliminate duplicates Z: 63 56.972 2.391 0.975 0.466 0.903 0.613 CB 1.756 63 residues pruned to eliminate duplicates Z: 54 39.648 2.269 0.869 0.405 0.906 0.528 CB 1.567 54 residues pruned to eliminate duplicates Z: 29 23.053 1.967 0.704 0.495 0.821 0.536 CA 1.590 29 residues pruned to eliminate duplicates Z: 69 54.426 2.353 0.967 0.451 0.868 0.647 CB 1.730 69 residues pruned to eliminate duplicates Z: 9 6.577 1.679 0.480 0.336 0.750 0.500 N 1.493 6 1.832 1.454 0.655 0.134 0.600 0.600 N 0.894 ? Z: 6 3.027 1.234 0.780 0.376 0.800 0.400 N 0.879 Z: 6 5.994 1.556 1.070 0.425 1.000 0.800 CA 0.900 Z: 16 16.734 1.859 0.870 0.601 0.867 0.733 CB 1.302 28 residues pruned to eliminate duplicates Z: 21 32.274 2.038 1.103 0.648 0.950 0.800 CB 1.544 22 residues pruned to eliminate duplicates Z: 6 4.590 1.484 0.622 0.441 0.800 0.800 N 1.133 6 residues pruned to eliminate duplicates Z: 13 20.604 1.978 0.960 0.605 1.000 0.833 CB 1.389 12 residues pruned to eliminate duplicates Z: 12 18.288 2.170 0.578 0.593 0.909 0.636 CB 1.621 17 residues pruned to eliminate duplicates Z: 12 20.908 2.018 0.670 0.693 1.000 0.636 CB 1.568 12 residues pruned to eliminate duplicates Z: 9 24.739 2.106 1.001 0.902 1.000 0.625 CA 1.481 9 residues pruned to eliminate duplicates Z: 17 15.451 1.967 0.552 0.485 0.875 0.250 CB 1.468 17 residues pruned to eliminate duplicates Z: 19 15.910 1.934 0.615 0.488 0.944 0.611 CB 1.286 19 residues pruned to eliminate duplicates Z: 15 12.145 2.053 0.507 0.421 0.786 0.214 CB 1.451 15 residues pruned to eliminate duplicates Z: 18 14.653 1.969 0.496 0.450 0.882 0.412 CB 1.439 18 residues pruned to eliminate duplicates Z: 17 14.367 1.942 0.717 0.532 0.812 0.438 CB 1.285 17 residues pruned to eliminate duplicates Z: 23 13.970 1.970 0.642 0.382 0.864 0.409 CB 1.209 23 residues pruned to eliminate duplicates Z: 15 21.130 1.979 0.827 0.575 0.929 0.571 CA 1.564 14 residues pruned to eliminate duplicates 309 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 29 D: 123 E: 131 F: 13 CC for partial structure against native data = 31.94 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 1 used as input for final density modification = 0.300, Contrast = 0.596, Connect. = 0.697 for dens.mod. cycle 1 = 0.300, Contrast = 0.697, Connect. = 0.733 for dens.mod. cycle 2 = 0.300, Contrast = 0.837, Connect. = 0.773 for dens.mod. cycle 3 = 0.300, Contrast = 0.863, Connect. = 0.777 for dens.mod. cycle 4 = 0.300, Contrast = 0.885, Connect. = 0.780 for dens.mod. cycle 5 = 0.300, Contrast = 0.896, Connect. = 0.783 for dens.mod. cycle 6 = 0.300, Contrast = 0.904, Connect. = 0.785 for dens.mod. cycle 7 = 0.300, Contrast = 0.908, Connect. = 0.786 for dens.mod. cycle 8 = 0.300, Contrast = 0.911, Connect. = 0.787 for dens.mod. cycle 9 TimeTaking 176.93