++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 22:59:15 on 14 Sep 2019 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Please cite: I. Uson & G.M. Sheldrick (2018), "An introduction to experimental phasing of macromolecules illustrated by SHELX; new autotracing features" Acta Cryst. D74, 106-116 (Open Access) if SHELXE proves useful. Command line parameters: ./1vmi-2.3-parrot-noncs/1vmi-2.3-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./1vmi-2.3-parrot-noncs/1vmi-2.3-parrot-noncs.ins Phases from ./1vmi-2.3-parrot-noncs/1vmi-2.3-parrot-noncs.phi Native data from ./1vmi-2.3-parrot-noncs/1vmi-2.3-parrot-noncs.hkl Listing output to ./1vmi-2.3-parrot-noncs/1vmi-2.3-parrot-noncs.lst Phases output to ./1vmi-2.3-parrot-noncs/1vmi-2.3-parrot-noncs.phs Poly-Ala trace output to ./1vmi-2.3-parrot-noncs/1vmi-2.3-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 63 2 2 Allowed origin shift code: 10 20735 Reflections read from file ./1vmi-2.3-parrot-noncs/1vmi-2.3-parrot-noncs.phi 20735 Reflections read from file ./1vmi-2.3-parrot-noncs/1vmi-2.3-parrot-noncs.hkl 20735 Unique data, highest resolution = 2.320 Angstroms Anisotropic scaling: intensities multiplied by -0.000025h^2 -0.000025k^2 +0.000021l^2 +0.000000kl +0.000000hl -0.000025hk 20 Reflections with d > 2.520 and 0 in range 2.520 > d > 2.320 added Density sharpening factor set to 0.27 Fourier grid = 128 x 128 x 57 0.000 <= z <= 0.250 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.699 = 0.201, Contrast = 0.140, Connect. = 0.566 for dens.mod. cycle 1 = 0.217, Contrast = 0.341, Connect. = 0.601 for dens.mod. cycle 2 = 0.236, Contrast = 0.508, Connect. = 0.678 for dens.mod. cycle 3 = 0.254, Contrast = 0.596, Connect. = 0.705 for dens.mod. cycle 4 = 0.274, Contrast = 0.655, Connect. = 0.718 for dens.mod. cycle 5 = 0.289, Contrast = 0.696, Connect. = 0.727 for dens.mod. cycle 6 = 0.297, Contrast = 0.729, Connect. = 0.734 for dens.mod. cycle 7 = 0.300, Contrast = 0.751, Connect. = 0.740 for dens.mod. cycle 8 = 0.300, Contrast = 0.767, Connect. = 0.745 for dens.mod. cycle 9 = 0.300, Contrast = 0.779, Connect. = 0.748 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1330 peaks > 0.5 sigma used to seed fragment search Space for about 495 unique residues taking solvent into account 292 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 15.211 1.743 0.696 0.899 1.000 0.917 CB 1.062 B: 11 10.546 1.814 0.164 0.875 1.000 0.900 CB 1.149 C: 18 9.006 1.664 0.570 0.443 0.824 0.529 CB 1.076 D: 13 17.096 1.744 0.501 0.878 1.000 0.750 O 1.367 11 residues pruned to eliminate duplicates E: 12 10.645 1.804 0.600 0.818 0.909 0.545 CB 0.929 F: 15 20.552 1.834 0.583 0.894 1.000 0.857 CB 1.357 G: 13 16.571 1.674 0.540 0.850 1.000 0.917 CB 1.374 H: 9 12.221 2.027 0.639 0.478 0.875 0.625 CB 1.520 I: 17 15.377 1.622 0.814 0.811 0.938 0.500 CB 1.063 J: 11 10.692 1.858 0.571 0.457 0.800 0.400 N 1.514 8 residues pruned to eliminate duplicates K: 16 12.961 1.633 0.554 0.929 0.933 0.667 CB 0.989 L: 7 11.940 1.737 0.919 0.858 0.833 0.667 N 1.292 M: 15 13.296 1.704 0.553 0.873 0.929 0.643 CB 1.052 15 residues pruned to eliminate duplicates N: 42 16.750 1.750 0.642 0.477 0.902 0.463 CB 1.032 19 residues pruned to eliminate duplicates O: 7 9.756 1.752 0.552 0.555 1.000 0.833 CA 1.388 P: 25 20.418 1.788 0.687 0.745 0.917 0.542 CB 1.211 25 residues pruned to eliminate duplicates Q: 16 15.506 1.613 0.747 0.879 0.933 0.867 CB 1.104 16 residues pruned to eliminate duplicates R: 18 10.864 1.767 0.592 0.540 0.706 0.471 CB 1.276 20 residues pruned to eliminate duplicates S: 12 12.083 1.792 0.946 0.905 0.818 0.455 CB 0.909 T: 12 15.918 1.700 0.930 0.929 0.909 0.727 CB 1.127 U: 7 6.024 1.959 0.333 0.406 0.833 0.333 CB 1.248 7 residues pruned to eliminate duplicates V: 8 8.140 1.655 0.256 0.796 1.000 0.857 CB 1.143 8 residues pruned to eliminate duplicates W: 12 15.124 1.845 0.768 0.872 0.909 0.909 CB 1.121 12 residues pruned to eliminate duplicates X: 13 8.945 1.736 0.530 0.439 0.833 0.667 CB 1.242 13 residues pruned to eliminate duplicates Y: 7 6.973 1.694 0.978 0.772 0.667 0.500 CB 1.002 6 residues pruned to eliminate duplicates Z: 7 6.208 1.582 0.609 0.404 1.000 0.667 CA 1.101 Z: 46 18.147 1.806 0.687 0.490 0.822 0.622 CB 1.091 42 residues pruned to eliminate duplicates Z: 14 25.387 1.934 1.014 0.914 1.000 0.923 CB 1.278 14 residues pruned to eliminate duplicates Z: 7 7.877 1.804 1.080 0.865 1.000 0.500 CB 0.628 7 residues pruned to eliminate duplicates Z: 14 19.969 1.837 0.714 0.915 0.923 0.692 O 1.346 14 residues pruned to eliminate duplicates Z: 9 3.268 1.587 0.394 0.338 1.000 0.500 CB 0.623 9 residues pruned to eliminate duplicates Z: 16 13.535 1.788 0.492 0.493 0.867 0.667 N 1.522 16 residues pruned to eliminate duplicates Z: 11 17.702 1.880 0.521 0.891 1.000 0.900 CB 1.407 11 residues pruned to eliminate duplicates Z: 17 16.271 1.585 0.854 0.818 1.000 0.750 CB 1.051 17 residues pruned to eliminate duplicates Z: 7 3.436 1.381 0.948 0.246 0.667 0.333 N 1.049 Z: 7 8.946 1.653 0.522 0.819 0.833 0.500 CB 1.321 6 residues pruned to eliminate duplicates Z: 14 16.255 1.871 0.527 0.895 1.000 0.769 CB 1.131 14 residues pruned to eliminate duplicates Z: 6 5.393 1.545 0.942 0.626 1.000 0.800 N 0.714 Z: 14 21.379 1.826 0.797 0.914 1.000 0.615 CB 1.278 14 residues pruned to eliminate duplicates Z: 8 6.523 1.502 0.194 0.887 1.000 0.857 CB 0.992 Z: 13 7.096 1.683 0.310 0.524 1.000 0.500 CB 0.907 Z: 11 16.621 1.860 0.616 0.855 0.900 0.700 CB 1.434 11 residues pruned to eliminate duplicates Z: 14 21.814 1.890 1.116 0.860 0.923 0.846 CB 1.205 14 residues pruned to eliminate duplicates Z: 14 14.615 1.731 0.603 0.921 1.000 0.846 CB 1.028 14 residues pruned to eliminate duplicates Z: 6 2.168 1.442 0.446 0.395 0.600 0.600 CB 0.866 Z: 7 11.147 1.926 0.397 0.873 1.000 0.667 CB 1.232 7 residues pruned to eliminate duplicates Z: 7 3.654 1.564 0.151 0.415 0.833 0.500 CA 1.087 5 residues pruned to eliminate duplicates Z: 14 15.107 1.801 0.933 0.889 1.000 0.692 CB 0.867 12 residues pruned to eliminate duplicates Z: 10 6.727 1.671 0.423 0.595 1.000 0.444 CB 0.862 Z: 30 16.650 1.746 0.713 0.531 0.862 0.517 CB 1.162 26 residues pruned to eliminate duplicates Z: 6 3.748 1.628 0.343 0.588 0.800 0.600 CB 0.881 6 residues pruned to eliminate duplicates Z: 13 6.045 1.659 0.426 0.387 0.833 0.583 CB 0.998 12 residues pruned to eliminate duplicates Z: 8 6.703 1.719 0.554 0.599 0.857 0.571 CB 1.007 10 residues pruned to eliminate duplicates Z: 12 9.462 1.495 0.796 0.798 0.818 0.636 CB 1.001 Z: 11 8.257 1.818 0.312 0.568 1.000 0.900 CB 1.025 5 residues pruned to eliminate duplicates Z: 16 15.367 1.641 0.772 0.805 0.867 0.733 CB 1.206 16 residues pruned to eliminate duplicates 6 1.577 1.276 0.180 0.294 0.600 0.400 N 0.982 ? Z: 7 8.023 1.582 0.169 0.886 1.000 0.833 CB 1.278 7 residues pruned to eliminate duplicates Z: 7 4.880 1.476 0.669 0.795 0.833 0.667 CB 0.750 Z: 15 25.023 1.912 0.923 0.913 1.000 0.929 CB 1.287 15 residues pruned to eliminate duplicates Z: 14 17.038 1.819 0.580 0.898 1.000 0.769 CB 1.176 14 residues pruned to eliminate duplicates Z: 14 14.247 1.577 0.571 0.833 1.000 0.692 O 1.196 14 residues pruned to eliminate duplicates Z: 6 3.864 1.781 -0.037 0.453 0.800 0.600 N 1.323 6 residues pruned to eliminate duplicates Z: 12 10.383 1.774 0.433 0.527 1.000 0.727 CB 1.199 13 residues pruned to eliminate duplicates Z: 14 19.577 1.894 0.691 0.913 1.000 0.923 CB 1.200 14 residues pruned to eliminate duplicates Z: 9 11.739 1.804 1.028 0.825 1.000 0.250 CB 0.857 9 residues pruned to eliminate duplicates Z: 7 5.550 1.603 0.884 0.449 0.667 0.500 CB 1.186 7 residues pruned to eliminate duplicates Z: 14 23.973 1.903 1.073 0.897 1.000 0.615 CB 1.206 14 residues pruned to eliminate duplicates Z: 11 5.050 1.652 0.528 0.373 0.700 0.400 CB 1.035 10 residues pruned to eliminate duplicates Z: 11 13.211 1.792 1.124 0.865 1.000 0.700 CB 0.804 11 residues pruned to eliminate duplicates Z: 14 19.117 1.897 0.930 0.897 0.923 0.846 CB 1.123 14 residues pruned to eliminate duplicates Z: 12 11.429 1.819 0.495 0.848 0.909 0.545 CB 1.034 12 residues pruned to eliminate duplicates Z: 6 2.985 1.559 0.343 0.470 0.600 0.600 N 1.096 Z: 18 14.855 1.603 0.532 0.826 1.000 0.588 CB 1.107 18 residues pruned to eliminate duplicates Z: 11 8.005 1.760 0.558 0.449 0.900 0.800 CB 1.081 11 residues pruned to eliminate duplicates Z: 9 2.474 1.411 0.452 0.339 0.625 0.500 N 0.814 Z: 6 5.566 1.709 0.417 0.605 0.800 0.600 CB 1.163 6 residues pruned to eliminate duplicates Z: 29 6.363 1.581 0.515 0.343 0.929 0.393 CB 0.641 29 residues pruned to eliminate duplicates Z: 6 4.584 1.634 0.378 0.533 0.800 0.600 CB 1.101 Z: 17 13.063 1.567 0.638 0.835 1.000 0.688 CB 0.953 17 residues pruned to eliminate duplicates Z: 14 16.835 1.766 0.803 0.826 0.923 0.769 CB 1.198 17 residues pruned to eliminate duplicates Z: 17 9.510 1.749 0.757 0.334 0.812 0.438 CB 1.142 17 residues pruned to eliminate duplicates Z: 7 5.751 1.533 0.499 0.665 0.833 0.667 CB 1.052 Z: 8 12.649 1.825 0.764 0.865 0.857 0.714 CB 1.270 8 residues pruned to eliminate duplicates Z: 11 10.688 1.595 0.411 0.869 1.000 0.900 O 1.097 11 residues pruned to eliminate duplicates Z: 6 2.106 1.459 0.065 0.482 0.600 0.600 CB 1.028 6 residues pruned to eliminate duplicates Z: 15 19.493 1.791 0.780 0.844 1.000 0.714 CB 1.216 15 residues pruned to eliminate duplicates Z: 12 12.426 1.706 0.451 0.876 1.000 0.636 CB 1.100 12 residues pruned to eliminate duplicates Z: 8 12.712 1.691 0.869 0.880 1.000 0.857 CB 1.102 8 residues pruned to eliminate duplicates Z: 9 12.763 1.602 0.662 0.857 0.875 0.750 N 1.427 Z: 6 4.159 1.559 0.664 0.411 1.000 0.600 CB 0.787 Z: 8 10.585 1.862 0.375 0.599 1.000 0.714 CB 1.421 8 residues pruned to eliminate duplicates Z: 11 12.517 1.564 0.684 0.897 1.000 0.700 O 1.076 11 residues pruned to eliminate duplicates Z: 12 19.035 1.784 0.793 0.912 1.000 1.000 CB 1.270 12 residues pruned to eliminate duplicates Z: 16 14.869 1.515 0.805 0.833 0.933 0.600 CB 1.128 19 residues pruned to eliminate duplicates Z: 7 8.179 1.797 0.782 0.553 0.833 0.667 CB 1.188 8 residues pruned to eliminate duplicates Z: 13 18.460 1.728 0.778 0.882 1.000 0.833 CB 1.254 13 residues pruned to eliminate duplicates Z: 9 2.655 1.308 0.440 0.329 0.750 0.500 N 0.802 Z: 10 11.800 1.582 0.764 0.870 0.889 0.556 CB 1.158 10 residues pruned to eliminate duplicates Z: 9 12.487 1.945 0.700 0.843 1.000 0.875 CB 0.994 9 residues pruned to eliminate duplicates Z: 8 9.017 1.842 0.712 0.409 0.857 0.571 CB 1.388 3 residues pruned to eliminate duplicates Z: 17 13.774 1.591 0.617 0.834 1.000 0.812 CB 1.004 17 residues pruned to eliminate duplicates Z: 14 22.796 1.844 1.114 0.898 1.000 0.615 CB 1.160 14 residues pruned to eliminate duplicates Z: 9 9.376 1.799 0.611 0.640 0.750 0.625 CB 1.338 9 residues pruned to eliminate duplicates Z: 14 15.381 1.819 0.876 0.870 1.000 0.769 CB 0.912 14 residues pruned to eliminate duplicates Z: 8 5.187 1.696 0.066 0.483 1.000 0.429 CB 1.103 8 residues pruned to eliminate duplicates Z: 29 17.002 1.818 0.690 0.582 0.786 0.607 CB 1.230 29 residues pruned to eliminate duplicates Z: 19 16.664 1.613 1.035 0.860 0.833 0.667 CB 1.056 13 residues pruned to eliminate duplicates Z: 15 17.711 1.818 0.783 0.863 1.000 0.643 CB 1.071 15 residues pruned to eliminate duplicates Z: 6 3.624 1.243 0.868 0.572 0.800 0.800 O 0.814 Z: 41 21.165 1.755 0.748 0.614 0.825 0.625 CB 1.187 41 residues pruned to eliminate duplicates Z: 18 12.270 1.573 0.631 0.880 0.882 0.824 CB 0.952 17 residues pruned to eliminate duplicates Z: 17 7.419 1.624 0.542 0.571 0.812 0.562 CB 0.851 17 residues pruned to eliminate duplicates Z: 8 9.271 1.694 0.830 0.854 0.857 0.714 CB 0.974 8 residues pruned to eliminate duplicates Z: 9 11.077 1.515 0.739 0.736 1.000 0.750 CB 1.203 9 residues pruned to eliminate duplicates Z: 18 14.286 1.591 0.747 0.828 1.000 0.588 CB 0.939 18 residues pruned to eliminate duplicates Z: 6 3.405 1.353 0.433 0.462 0.800 0.400 N 1.020 Z: 26 6.399 1.467 0.401 0.368 0.760 0.560 CB 0.944 26 residues pruned to eliminate duplicates Z: 12 7.912 1.584 0.603 0.871 0.909 0.545 CB 0.754 12 residues pruned to eliminate duplicates Z: 8 5.622 1.752 0.162 0.538 1.000 0.714 CB 1.006 8 residues pruned to eliminate duplicates Z: 18 16.578 1.582 0.946 0.914 1.000 0.765 CB 0.924 17 residues pruned to eliminate duplicates Z: 18 10.578 1.736 0.542 0.421 0.941 0.647 CB 1.106 18 residues pruned to eliminate duplicates Z: 6 7.342 1.741 0.434 0.757 1.000 0.800 CB 1.046 12 residues pruned to eliminate duplicates Z: 8 2.572 1.199 0.477 0.414 0.714 0.714 N 0.841 Z: 11 9.669 1.721 1.030 0.876 1.000 0.900 CB 0.636 11 residues pruned to eliminate duplicates Z: 9 3.714 1.530 0.583 0.296 0.750 0.500 CA 0.908 Z: 6 2.700 1.604 0.313 0.352 0.800 0.400 CB 0.841 Z: 7 4.221 1.695 0.328 0.571 0.667 0.500 CB 1.072 7 residues pruned to eliminate duplicates Z: 7 2.477 1.450 -0.048 0.283 0.833 0.500 CB 1.123 Z: 17 12.956 1.757 0.555 0.665 0.875 0.500 CB 1.163 17 residues pruned to eliminate duplicates Z: 8 9.572 1.771 0.566 0.750 0.857 0.429 CB 1.217 8 residues pruned to eliminate duplicates Z: 9 10.352 1.784 0.448 0.716 1.000 0.750 CB 1.165 9 residues pruned to eliminate duplicates Z: 11 15.908 1.865 0.743 0.847 0.900 0.700 CB 1.277 11 residues pruned to eliminate duplicates Z: 15 16.088 1.764 0.672 0.878 0.929 0.786 O 1.139 15 residues pruned to eliminate duplicates Z: 10 15.333 1.728 0.827 0.895 1.000 0.889 O 1.161 10 residues pruned to eliminate duplicates Z: 7 2.753 1.404 0.435 0.297 0.667 0.500 CB 1.051 Z: 18 13.680 1.650 0.744 0.870 0.941 0.882 CB 0.894 18 residues pruned to eliminate duplicates Z: 14 19.322 1.621 1.073 0.908 0.923 0.615 N 1.227 14 residues pruned to eliminate duplicates Z: 11 13.741 1.676 0.776 0.911 1.000 0.900 CB 1.035 12 residues pruned to eliminate duplicates Z: 12 9.610 1.561 0.790 0.866 1.000 0.727 CB 0.759 12 residues pruned to eliminate duplicates Z: 18 12.922 1.500 0.560 0.889 0.882 0.765 CB 1.094 18 residues pruned to eliminate duplicates Z: 14 14.263 1.493 0.839 0.912 1.000 0.923 CB 1.021 13 residues pruned to eliminate duplicates Z: 26 12.533 1.591 0.601 0.688 0.840 0.440 CB 0.987 26 residues pruned to eliminate duplicates Z: 8 3.023 1.348 0.225 0.507 0.714 0.571 CB 0.961 Z: 20 13.754 1.890 0.593 0.607 0.895 0.684 CB 1.058 20 residues pruned to eliminate duplicates Z: 7 2.232 1.389 0.979 0.540 0.333 0.333 N 0.956 Z: 7 3.784 1.442 0.431 0.525 0.833 0.333 N 0.877 7 residues pruned to eliminate duplicates Z: 9 11.742 1.710 0.925 0.622 0.875 0.750 CB 1.285 9 residues pruned to eliminate duplicates Z: 12 4.369 1.423 0.318 0.196 0.909 0.273 CA 1.109 Z: 17 15.075 1.647 0.882 0.864 1.000 0.875 CB 0.891 17 residues pruned to eliminate duplicates Z: 8 3.691 1.351 0.230 0.329 0.857 0.429 CB 1.181 Z: 6 3.156 1.464 0.025 0.571 0.800 0.600 O 1.097 6 residues pruned to eliminate duplicates Z: 12 9.510 1.520 1.142 0.792 0.818 0.364 CB 0.833 12 residues pruned to eliminate duplicates Z: 6 5.723 1.745 0.522 0.639 0.800 0.800 CB 1.058 Z: 16 19.117 1.796 0.645 0.877 1.000 0.800 CA 1.214 16 residues pruned to eliminate duplicates Z: 9 3.642 1.557 0.387 0.268 0.750 0.250 CB 1.035 243 residues left after pruning, divided into chains as follows: A: 92 B: 29 C: 6 D: 8 E: 18 F: 24 G: 23 H: 20 I: 23 CC for partial structure against native data = 35.93 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.543, Connect. = 0.685 for dens.mod. cycle 1 = 0.300, Contrast = 0.649, Connect. = 0.721 for dens.mod. cycle 2 = 0.300, Contrast = 0.778, Connect. = 0.758 for dens.mod. cycle 3 = 0.300, Contrast = 0.799, Connect. = 0.760 for dens.mod. cycle 4 = 0.300, Contrast = 0.817, Connect. = 0.763 for dens.mod. cycle 5 = 0.300, Contrast = 0.823, Connect. = 0.765 for dens.mod. cycle 6 = 0.300, Contrast = 0.830, Connect. = 0.766 for dens.mod. cycle 7 = 0.300, Contrast = 0.832, Connect. = 0.767 for dens.mod. cycle 8 = 0.300, Contrast = 0.833, Connect. = 0.768 for dens.mod. cycle 9 = 0.300, Contrast = 0.833, Connect. = 0.768 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1154 peaks > 0.5 sigma used to seed fragment search Space for about 495 unique residues taking solvent into account 278 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 36.297 2.153 0.946 0.908 1.000 1.000 CA 1.644 B: 14 37.530 2.192 1.107 0.889 1.000 0.923 CB 1.622 14 residues pruned to eliminate duplicates C: 14 32.941 2.213 0.843 0.866 0.923 0.615 CB 1.777 14 residues pruned to eliminate duplicates D: 16 32.303 2.051 0.956 0.905 1.000 1.000 CB 1.480 E: 16 25.612 2.018 0.788 0.844 0.933 0.933 CB 1.461 16 residues pruned to eliminate duplicates F: 11 23.002 2.292 0.301 0.905 1.000 0.900 CB 1.736 11 residues pruned to eliminate duplicates G: 15 22.011 1.988 0.667 0.780 0.929 0.643 CB 1.493 15 residues pruned to eliminate duplicates H: 17 12.585 1.980 0.745 0.341 0.938 0.625 CB 1.155 I: 8 19.965 2.220 0.608 0.562 1.000 0.714 CB 1.991 J: 11 19.636 2.163 0.349 0.878 1.000 0.800 CB 1.544 K: 16 28.163 2.058 0.655 0.892 1.000 0.733 CB 1.534 16 residues pruned to eliminate duplicates L: 15 25.275 2.080 0.655 0.929 1.000 0.929 CB 1.374 15 residues pruned to eliminate duplicates M: 13 19.027 2.046 0.338 0.901 1.000 0.833 CA 1.432 12 residues pruned to eliminate duplicates N: 47 28.111 2.022 0.768 0.554 0.826 0.543 CB 1.332 12 residues pruned to eliminate duplicates O: 15 33.724 2.108 1.156 0.904 1.000 1.000 CB 1.413 16 residues pruned to eliminate duplicates P: 13 25.083 2.046 0.694 0.882 1.000 0.917 CB 1.512 Q: 13 20.130 1.994 0.665 0.892 0.917 0.750 CB 1.372 13 residues pruned to eliminate duplicates R: 14 17.973 2.009 0.535 0.874 0.923 0.769 CB 1.275 14 residues pruned to eliminate duplicates S: 12 21.537 2.113 0.625 0.920 1.000 0.909 CB 1.332 12 residues pruned to eliminate duplicates T: 15 32.321 2.123 0.706 0.908 1.000 0.929 CB 1.694 15 residues pruned to eliminate duplicates U: 9 13.050 1.973 0.497 0.422 1.000 0.500 CB 1.693 V: 15 34.091 2.206 0.898 0.899 0.929 0.786 CB 1.675 15 residues pruned to eliminate duplicates W: 17 19.455 1.888 0.734 0.793 0.875 0.688 CB 1.313 X: 11 15.491 2.122 0.006 0.930 1.000 1.000 CA 1.604 11 residues pruned to eliminate duplicates Y: 13 19.806 2.001 0.299 0.920 1.000 0.917 CA 1.548 13 residues pruned to eliminate duplicates Z: 14 32.105 2.250 0.956 0.867 0.923 0.846 CB 1.604 14 residues pruned to eliminate duplicates Z: 62 43.091 2.139 0.729 0.652 0.918 0.672 CB 1.410 40 residues pruned to eliminate duplicates Z: 12 21.046 2.019 0.499 0.930 1.000 1.000 CB 1.467 12 residues pruned to eliminate duplicates Z: 16 30.519 2.044 0.701 0.939 1.000 1.000 CB 1.575 16 residues pruned to eliminate duplicates Z: 15 18.174 1.970 0.488 0.917 0.929 0.786 CB 1.260 15 residues pruned to eliminate duplicates Z: 12 14.046 2.006 0.643 0.423 1.000 0.727 CB 1.392 12 residues pruned to eliminate duplicates Z: 11 26.768 2.111 0.968 0.931 1.000 0.900 CB 1.423 11 residues pruned to eliminate duplicates Z: 15 35.771 2.119 1.106 0.895 1.000 0.857 CB 1.536 15 residues pruned to eliminate duplicates Z: 17 24.100 1.945 0.697 0.894 0.938 0.812 CB 1.397 17 residues pruned to eliminate duplicates Z: 49 36.165 2.111 0.565 0.661 0.917 0.542 CB 1.485 49 residues pruned to eliminate duplicates Z: 50 34.652 2.102 0.721 0.580 0.939 0.714 CB 1.350 45 residues pruned to eliminate duplicates Z: 17 22.658 1.757 1.084 0.835 0.938 0.688 CB 1.236 Z: 12 15.493 1.904 0.336 0.830 0.909 0.818 O 1.518 12 residues pruned to eliminate duplicates Z: 12 20.451 2.001 0.410 0.895 1.000 0.727 CB 1.567 16 residues pruned to eliminate duplicates Z: 16 20.325 1.917 0.696 0.850 0.933 0.800 CB 1.281 15 residues pruned to eliminate duplicates Z: 14 31.899 2.245 0.675 0.938 0.923 0.923 CB 1.773 14 residues pruned to eliminate duplicates Z: 18 25.306 1.838 1.064 0.853 0.941 0.706 CB 1.270 17 residues pruned to eliminate duplicates Z: 13 29.636 2.076 0.895 0.908 1.000 1.000 CA 1.545 13 residues pruned to eliminate duplicates Z: 46 40.225 2.156 0.811 0.599 0.933 0.756 CB 1.497 46 residues pruned to eliminate duplicates Z: 23 21.094 2.040 0.496 0.629 0.909 0.773 CB 1.436 13 residues pruned to eliminate duplicates Z: 13 19.092 1.901 0.664 0.897 0.917 0.833 CB 1.360 13 residues pruned to eliminate duplicates Z: 18 17.305 1.833 0.726 0.886 1.000 0.941 CB 0.957 9 residues pruned to eliminate duplicates Z: 15 34.348 2.077 0.908 0.886 1.000 0.643 CB 1.671 15 residues pruned to eliminate duplicates Z: 15 17.873 2.033 0.456 0.916 0.929 0.714 CB 1.227 15 residues pruned to eliminate duplicates Z: 15 30.681 2.075 0.693 0.904 1.000 0.929 CA 1.663 15 residues pruned to eliminate duplicates Z: 65 44.290 2.105 0.780 0.663 0.938 0.641 CB 1.355 65 residues pruned to eliminate duplicates Z: 14 14.134 1.968 0.177 0.896 0.923 0.923 CB 1.313 14 residues pruned to eliminate duplicates Z: 13 20.507 1.933 0.391 0.916 1.000 0.917 CA 1.555 13 residues pruned to eliminate duplicates Z: 16 25.484 1.961 0.757 0.861 1.000 0.733 CB 1.403 16 residues pruned to eliminate duplicates Z: 16 29.533 1.985 0.984 0.914 1.000 0.600 CB 1.369 17 residues pruned to eliminate duplicates 7 1.887 1.595 -0.241 0.254 0.667 0.333 CB 1.266 ? Z: 8 14.993 1.897 0.567 0.884 1.000 1.000 CA 1.377 8 residues pruned to eliminate duplicates Z: 12 25.072 2.023 0.766 0.866 1.000 0.727 CB 1.550 12 residues pruned to eliminate duplicates Z: 17 26.461 1.984 0.964 0.837 0.938 0.750 CB 1.354 17 residues pruned to eliminate duplicates Z: 26 16.899 1.968 0.358 0.592 0.960 0.720 CB 1.207 26 residues pruned to eliminate duplicates Z: 15 25.846 2.098 1.032 0.899 1.000 0.714 CB 1.159 16 residues pruned to eliminate duplicates Z: 12 17.667 1.999 0.359 0.862 1.000 0.727 CB 1.439 12 residues pruned to eliminate duplicates Z: 37 30.404 1.954 0.787 0.717 0.944 0.694 CB 1.263 37 residues pruned to eliminate duplicates Z: 19 20.199 2.034 0.698 0.669 0.833 0.611 CB 1.415 19 residues pruned to eliminate duplicates Z: 11 13.462 1.880 0.669 0.661 0.800 0.500 CB 1.461 11 residues pruned to eliminate duplicates Z: 12 20.279 1.959 0.399 0.903 1.000 0.909 O 1.591 12 residues pruned to eliminate duplicates Z: 8 11.321 1.912 0.175 0.869 1.000 0.714 CB 1.392 Z: 14 36.599 2.177 0.922 0.923 1.000 0.923 CB 1.704 14 residues pruned to eliminate duplicates Z: 13 13.699 1.924 0.204 0.842 1.000 0.917 CB 1.272 13 residues pruned to eliminate duplicates Z: 16 26.792 1.975 0.983 0.916 0.933 0.867 CB 1.336 15 residues pruned to eliminate duplicates Z: 23 27.295 2.076 0.670 0.684 0.955 0.682 CB 1.485 25 residues pruned to eliminate duplicates Z: 63 38.365 2.074 0.673 0.616 0.887 0.645 CB 1.419 63 residues pruned to eliminate duplicates Z: 15 27.261 2.081 0.707 0.900 1.000 0.929 CB 1.465 15 residues pruned to eliminate duplicates Z: 16 25.882 2.000 0.642 0.921 1.000 0.933 CB 1.432 15 residues pruned to eliminate duplicates Z: 13 21.550 1.941 1.111 0.896 1.000 0.917 CB 1.088 13 residues pruned to eliminate duplicates Z: 15 24.473 2.136 0.261 0.923 1.000 0.929 CA 1.706 15 residues pruned to eliminate duplicates Z: 14 28.902 2.186 0.455 0.889 1.000 0.846 CB 1.814 14 residues pruned to eliminate duplicates Z: 18 18.125 1.993 0.467 0.666 0.824 0.706 CB 1.567 18 residues pruned to eliminate duplicates Z: 9 5.943 1.655 0.256 0.391 0.875 0.625 O 1.297 Z: 15 19.199 1.832 0.880 0.844 0.929 0.786 CB 1.194 15 residues pruned to eliminate duplicates Z: 18 20.196 1.839 0.475 0.901 0.941 0.824 CB 1.370 8 residues pruned to eliminate duplicates Z: 11 14.294 1.882 0.273 0.883 0.900 0.700 CB 1.516 11 residues pruned to eliminate duplicates Z: 12 19.291 2.069 0.569 0.907 1.000 0.909 CB 1.274 12 residues pruned to eliminate duplicates Z: 8 10.379 1.924 0.522 0.832 0.857 0.714 CA 1.173 8 residues pruned to eliminate duplicates Z: 15 30.339 2.092 0.803 0.878 1.000 0.929 CB 1.561 15 residues pruned to eliminate duplicates Z: 15 22.789 2.037 1.055 0.876 1.000 0.714 CB 1.057 15 residues pruned to eliminate duplicates Z: 13 20.200 1.916 0.521 0.806 1.000 0.750 CB 1.532 13 residues pruned to eliminate duplicates Z: 7 5.366 1.622 0.489 0.333 0.833 0.667 CB 1.307 6 residues pruned to eliminate duplicates Z: 7 7.966 1.788 0.530 0.753 0.833 0.833 CB 1.138 Z: 14 11.538 1.817 0.229 0.552 1.000 0.615 CB 1.362 9 residues pruned to eliminate duplicates Z: 18 21.582 1.839 0.669 0.940 1.000 0.941 CB 1.184 18 residues pruned to eliminate duplicates Z: 6 6.068 1.763 0.548 0.833 1.000 0.800 CB 0.746 6 residues pruned to eliminate duplicates Z: 18 19.844 1.806 0.405 0.923 1.000 1.000 CB 1.333 18 residues pruned to eliminate duplicates Z: 18 22.971 1.883 0.881 0.889 0.941 0.412 CB 1.204 18 residues pruned to eliminate duplicates Z: 12 17.245 2.012 0.337 0.874 0.909 0.909 CB 1.548 12 residues pruned to eliminate duplicates Z: 6 7.517 1.608 0.990 0.490 0.800 0.600 N 1.327 Z: 19 26.896 1.838 0.717 0.926 1.000 0.889 CB 1.409 19 residues pruned to eliminate duplicates Z: 14 21.894 1.836 0.510 0.874 1.000 0.769 N 1.594 14 residues pruned to eliminate duplicates Z: 7 3.664 1.537 0.991 0.393 0.667 0.500 CB 0.821 6 residues pruned to eliminate duplicates Z: 18 18.098 1.792 0.420 0.896 0.941 0.882 CB 1.313 19 residues pruned to eliminate duplicates Z: 17 20.019 1.929 0.772 0.828 0.875 0.750 CB 1.260 17 residues pruned to eliminate duplicates Z: 19 16.730 1.737 0.240 0.928 1.000 0.889 O 1.282 18 residues pruned to eliminate duplicates Z: 15 33.362 2.108 1.046 0.918 1.000 0.857 CB 1.457 16 residues pruned to eliminate duplicates Z: 17 24.207 1.886 0.976 0.885 1.000 0.562 CB 1.173 17 residues pruned to eliminate duplicates Z: 17 22.413 1.914 0.627 0.899 0.938 0.562 CB 1.372 17 residues pruned to eliminate duplicates Z: 17 9.965 1.844 0.469 0.443 0.938 0.562 CB 1.039 14 residues pruned to eliminate duplicates Z: 6 10.356 1.806 0.505 0.731 1.000 0.200 CA 1.384 6 residues pruned to eliminate duplicates Z: 24 21.721 1.944 0.778 0.613 0.870 0.652 CB 1.354 22 residues pruned to eliminate duplicates Z: 6 4.338 1.625 0.593 0.564 0.800 0.800 CB 0.881 Z: 15 12.222 1.772 0.559 0.436 0.929 0.571 CB 1.361 14 residues pruned to eliminate duplicates Z: 8 15.219 1.878 0.804 0.865 1.000 0.714 CB 1.243 8 residues pruned to eliminate duplicates Z: 10 14.700 1.805 0.455 0.864 1.000 0.667 CB 1.367 10 residues pruned to eliminate duplicates Z: 12 26.530 2.005 0.717 0.897 1.000 0.545 CB 1.663 12 residues pruned to eliminate duplicates Z: 24 26.683 2.051 0.725 0.657 1.000 0.870 CB 1.359 30 residues pruned to eliminate duplicates Z: 14 7.119 1.644 0.495 0.407 0.846 0.385 CB 1.047 Z: 16 17.286 2.043 0.690 0.390 1.000 0.467 CB 1.452 16 residues pruned to eliminate duplicates Z: 13 20.248 2.003 0.753 0.886 1.000 0.917 CB 1.201 13 residues pruned to eliminate duplicates Z: 72 33.088 1.993 0.606 0.541 0.887 0.549 CB 1.329 70 residues pruned to eliminate duplicates Z: 15 21.420 1.978 0.755 0.888 1.000 0.786 CB 1.188 15 residues pruned to eliminate duplicates Z: 15 24.525 2.031 1.025 0.928 0.929 0.500 CB 1.202 15 residues pruned to eliminate duplicates Z: 16 28.456 2.024 0.982 0.739 1.000 0.867 CB 1.478 16 residues pruned to eliminate duplicates Z: 7 3.815 1.528 0.443 0.366 0.667 0.333 N 1.224 7 residues pruned to eliminate duplicates Z: 26 32.597 2.101 0.798 0.754 0.920 0.720 CB 1.496 26 residues pruned to eliminate duplicates Z: 15 20.512 2.032 1.157 0.890 1.000 0.643 CB 0.900 15 residues pruned to eliminate duplicates Z: 15 25.764 2.103 0.516 0.897 1.000 0.929 CB 1.545 15 residues pruned to eliminate duplicates Z: 6 4.085 1.664 0.335 0.293 0.800 0.600 CA 1.297 Z: 24 20.901 1.976 0.726 0.569 0.870 0.565 CB 1.374 24 residues pruned to eliminate duplicates Z: 14 27.938 1.928 1.102 0.912 1.000 0.769 CB 1.355 13 residues pruned to eliminate duplicates Z: 26 20.737 1.948 0.459 0.685 0.920 0.720 CB 1.339 26 residues pruned to eliminate duplicates Z: 17 26.659 1.965 0.735 0.904 1.000 0.875 CB 1.392 17 residues pruned to eliminate duplicates Z: 13 26.947 1.998 0.712 0.908 1.000 0.917 CB 1.614 13 residues pruned to eliminate duplicates Z: 29 23.596 1.990 0.637 0.588 0.929 0.464 CB 1.356 29 residues pruned to eliminate duplicates Z: 18 25.267 1.844 0.823 0.864 1.000 0.647 CB 1.337 18 residues pruned to eliminate duplicates Z: 19 22.164 1.840 0.840 0.906 0.833 0.667 CB 1.317 19 residues pruned to eliminate duplicates Z: 6 3.381 1.701 0.478 0.310 1.000 0.400 CB 0.742 6 residues pruned to eliminate duplicates Z: 7 18.293 2.043 0.599 0.895 1.000 0.833 CB 1.640 7 residues pruned to eliminate duplicates Z: 7 16.796 1.846 1.135 0.844 1.000 0.333 CB 1.294 7 residues pruned to eliminate duplicates Z: 18 13.005 1.802 0.416 0.603 0.941 0.588 CB 1.191 19 residues pruned to eliminate duplicates Z: 9 14.305 1.930 0.532 0.825 0.875 0.625 CB 1.475 9 residues pruned to eliminate duplicates Z: 13 27.663 2.034 0.937 0.909 1.000 0.917 CB 1.438 13 residues pruned to eliminate duplicates Z: 17 21.714 2.085 0.945 0.499 0.938 0.875 CB 1.430 18 residues pruned to eliminate duplicates Z: 12 20.996 2.015 0.783 0.922 0.909 0.636 CB 1.363 12 residues pruned to eliminate duplicates 6 1.673 1.625 0.042 0.242 0.800 0.400 CB 0.745 ? Z: 6 5.297 1.526 0.319 0.756 1.000 0.600 N 0.937 Z: 21 19.736 1.954 0.781 0.656 0.900 0.650 CB 1.219 21 residues pruned to eliminate duplicates Z: 8 6.725 1.499 0.727 0.622 0.857 0.286 CB 1.021 8 residues pruned to eliminate duplicates Z: 13 9.604 1.837 0.761 0.448 0.917 0.500 CB 0.986 13 residues pruned to eliminate duplicates Z: 13 19.939 1.945 0.565 0.906 1.000 0.833 CB 1.345 13 residues pruned to eliminate duplicates Z: 12 18.258 2.055 0.416 0.923 1.000 0.818 CB 1.330 12 residues pruned to eliminate duplicates Z: 15 21.703 1.856 0.775 0.917 0.929 0.857 CB 1.338 15 residues pruned to eliminate duplicates Z: 9 11.753 1.727 0.800 0.719 0.875 0.875 CB 1.253 9 residues pruned to eliminate duplicates Z: 12 20.613 1.980 0.452 0.880 1.000 0.727 CB 1.566 12 residues pruned to eliminate duplicates Z: 11 25.082 2.161 0.788 0.909 1.000 0.700 CB 1.457 11 residues pruned to eliminate duplicates Z: 7 7.773 1.748 0.361 0.774 0.833 0.667 N 1.256 7 residues pruned to eliminate duplicates Z: 11 20.753 2.150 0.391 0.897 1.000 1.000 CB 1.571 11 residues pruned to eliminate duplicates Z: 17 22.009 1.845 0.756 0.827 0.938 0.500 CB 1.365 17 residues pruned to eliminate duplicates Z: 9 14.490 1.783 0.616 0.907 1.000 1.000 CB 1.264 9 residues pruned to eliminate duplicates Z: 11 21.582 2.014 0.655 0.901 1.000 1.000 CB 1.461 11 residues pruned to eliminate duplicates Z: 27 16.335 1.976 0.524 0.458 0.846 0.462 CB 1.312 27 residues pruned to eliminate duplicates Z: 8 7.448 1.671 0.271 0.600 0.857 0.714 O 1.405 Z: 34 27.344 1.983 0.570 0.639 0.909 0.576 CB 1.477 34 residues pruned to eliminate duplicates Z: 7 12.359 1.816 0.406 0.830 1.000 0.833 CB 1.485 7 residues pruned to eliminate duplicates Z: 17 22.513 1.917 0.893 0.894 0.938 0.500 CB 1.187 17 residues pruned to eliminate duplicates Z: 15 29.823 1.886 1.055 0.949 1.000 1.000 CB 1.420 15 residues pruned to eliminate duplicates Z: 11 15.020 2.050 0.756 0.851 0.800 0.600 CB 1.220 11 residues pruned to eliminate duplicates Z: 14 15.863 1.973 0.389 0.915 1.000 0.769 CB 1.134 14 residues pruned to eliminate duplicates Z: 17 20.376 1.893 0.722 0.844 0.938 0.750 CB 1.241 17 residues pruned to eliminate duplicates Z: 39 27.239 2.006 0.694 0.666 0.868 0.632 CB 1.284 39 residues pruned to eliminate duplicates Z: 12 15.381 2.062 0.510 0.870 1.000 0.909 CB 1.087 12 residues pruned to eliminate duplicates Z: 11 8.417 1.823 0.451 0.449 0.900 0.600 CB 1.178 Z: 16 9.540 1.552 0.508 0.465 1.000 0.400 N 1.091 6 0.813 1.432 0.026 0.470 0.800 0.800 CB 0.319 ? Z: 15 25.612 1.933 0.716 0.927 1.000 0.857 CB 1.445 15 residues pruned to eliminate duplicates Z: 16 30.718 2.024 0.770 0.896 1.000 0.933 CB 1.586 16 residues pruned to eliminate duplicates Z: 17 20.824 1.871 0.830 0.886 0.938 0.812 CB 1.170 17 residues pruned to eliminate duplicates Z: 14 25.335 2.019 0.751 0.890 1.000 0.846 CB 1.430 14 residues pruned to eliminate duplicates Z: 7 6.346 1.738 0.640 0.636 0.667 0.500 CB 1.200 Z: 7 2.437 1.476 0.090 0.407 0.667 0.333 CB 1.022 Z: 12 23.644 1.938 0.691 0.890 1.000 0.727 CB 1.565 12 residues pruned to eliminate duplicates Z: 19 21.034 1.794 0.654 0.913 1.000 0.944 CB 1.182 19 residues pruned to eliminate duplicates Z: 8 8.624 1.691 0.556 0.766 0.857 0.571 CB 1.142 8 residues pruned to eliminate duplicates Z: 88 46.423 2.069 0.765 0.635 0.885 0.632 CB 1.356 88 residues pruned to eliminate duplicates Z: 6 6.049 1.822 0.492 0.502 0.800 0.400 CA 1.241 6 residues pruned to eliminate duplicates Z: 19 16.132 1.736 0.363 0.930 1.000 0.944 CB 1.124 19 residues pruned to eliminate duplicates Z: 30 25.531 1.957 0.687 0.582 0.862 0.690 CB 1.539 27 residues pruned to eliminate duplicates Z: 9 9.747 1.794 1.026 0.462 1.000 0.500 CB 0.986 9 residues pruned to eliminate duplicates Z: 7 5.883 1.702 1.167 0.628 0.833 0.667 CB 0.693 Z: 8 6.814 1.636 0.234 0.842 1.000 1.000 CB 0.950 8 residues pruned to eliminate duplicates Z: 16 29.666 2.005 1.034 0.864 0.933 0.800 CB 1.476 16 residues pruned to eliminate duplicates Z: 15 16.655 1.787 0.859 0.889 0.929 0.786 CB 1.039 15 residues pruned to eliminate duplicates Z: 20 17.445 1.741 0.653 0.834 0.947 0.684 CB 1.100 19 residues pruned to eliminate duplicates Z: 12 24.765 2.040 0.688 0.925 1.000 1.000 CB 1.522 12 residues pruned to eliminate duplicates Z: 16 29.908 2.049 0.684 0.923 1.000 0.933 CA 1.572 16 residues pruned to eliminate duplicates Z: 14 11.151 1.861 0.273 0.514 0.923 0.538 CB 1.394 14 residues pruned to eliminate duplicates Z: 11 3.120 1.360 0.418 0.289 0.800 0.600 CB 0.811 11 residues pruned to eliminate duplicates Z: 20 25.291 2.011 0.738 0.817 1.000 0.526 CB 1.260 20 residues pruned to eliminate duplicates Z: 12 12.020 1.780 0.443 0.558 1.000 0.455 CB 1.333 12 residues pruned to eliminate duplicates Z: 19 16.211 1.776 0.427 0.832 0.944 0.778 CB 1.199 19 residues pruned to eliminate duplicates Z: 24 20.533 1.973 0.468 0.690 0.913 0.783 CB 1.360 24 residues pruned to eliminate duplicates Z: 8 10.309 1.805 0.948 0.606 0.714 0.429 N 1.402 6 residues pruned to eliminate duplicates Z: 12 11.609 1.715 0.192 0.818 0.909 0.727 N 1.429 12 residues pruned to eliminate duplicates Z: 18 21.333 2.038 0.542 0.735 0.941 0.706 CB 1.417 18 residues pruned to eliminate duplicates Z: 14 9.072 1.795 0.448 0.367 0.846 0.462 CB 1.319 18 residues pruned to eliminate duplicates Z: 7 2.563 1.716 0.383 0.288 0.500 0.500 CB 1.119 Z: 6 3.164 1.406 0.630 0.490 0.800 0.600 CB 0.780 Z: 7 8.728 1.965 0.313 0.482 1.000 0.667 CB 1.406 7 residues pruned to eliminate duplicates Z: 17 21.163 1.973 0.743 0.841 0.875 0.500 CB 1.311 17 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 19 21.859 1.762 0.778 0.812 1.000 0.722 CB 1.253 19 residues pruned to eliminate duplicates Z: 61 44.982 2.102 0.778 0.667 0.967 0.683 CB 1.378 61 residues pruned to eliminate duplicates Z: 28 28.095 2.081 0.661 0.673 0.963 0.593 CB 1.384 28 residues pruned to eliminate duplicates Z: 25 32.315 2.082 0.749 0.774 0.958 0.708 CB 1.484 25 residues pruned to eliminate duplicates Z: 62 45.544 2.102 0.745 0.701 0.967 0.738 CB 1.368 62 residues pruned to eliminate duplicates Z: 26 32.999 2.097 0.752 0.755 0.960 0.760 CB 1.492 26 residues pruned to eliminate duplicates Z: 51 34.958 2.116 0.645 0.621 0.900 0.640 CB 1.408 51 residues pruned to eliminate duplicates Z: 25 33.682 2.074 0.833 0.756 0.958 0.750 CB 1.503 25 residues pruned to eliminate duplicates Z: 59 40.881 2.113 0.696 0.636 0.948 0.638 CB 1.390 59 residues pruned to eliminate duplicates Z: 25 29.039 2.087 0.671 0.760 0.917 0.667 CB 1.471 25 residues pruned to eliminate duplicates Z: 28 32.849 1.986 0.834 0.744 0.963 0.741 CB 1.449 28 residues pruned to eliminate duplicates Z: 27 31.205 2.060 0.747 0.741 0.923 0.654 CB 1.485 27 residues pruned to eliminate duplicates Z: 62 43.238 2.117 0.720 0.660 0.902 0.607 CB 1.454 62 residues pruned to eliminate duplicates Z: 27 27.659 2.033 0.624 0.713 0.923 0.462 CB 1.467 27 residues pruned to eliminate duplicates Z: 64 38.435 2.088 0.600 0.650 0.937 0.698 CB 1.345 64 residues pruned to eliminate duplicates Z: 25 31.103 2.096 0.729 0.729 0.917 0.708 CB 1.555 25 residues pruned to eliminate duplicates Z: 24 32.800 2.085 0.763 0.739 0.957 0.565 CB 1.570 25 residues pruned to eliminate duplicates Z: 7 2.949 1.758 0.904 0.411 0.500 0.500 CB 0.790 7 residues pruned to eliminate duplicates Z: 26 23.222 2.058 0.810 0.625 0.840 0.480 CB 1.319 26 residues pruned to eliminate duplicates Z: 24 27.435 2.007 0.868 0.735 0.870 0.435 CB 1.421 24 residues pruned to eliminate duplicates Z: 24 35.929 2.127 0.824 0.770 1.000 0.696 CB 1.520 24 residues pruned to eliminate duplicates Z: 25 21.137 2.103 0.770 0.493 0.792 0.583 CB 1.474 25 residues pruned to eliminate duplicates Z: 60 42.991 2.111 0.823 0.637 0.915 0.593 CB 1.397 60 residues pruned to eliminate duplicates Z: 64 41.820 2.101 0.677 0.671 0.937 0.683 CB 1.363 64 residues pruned to eliminate duplicates Z: 50 31.960 2.089 0.699 0.557 0.918 0.612 CB 1.324 50 residues pruned to eliminate duplicates Z: 63 47.023 2.128 0.739 0.666 0.952 0.645 CB 1.454 63 residues pruned to eliminate duplicates Z: 36 29.535 2.155 0.628 0.553 0.943 0.657 CB 1.433 36 residues pruned to eliminate duplicates Z: 33 32.316 2.126 0.758 0.521 0.969 0.656 CB 1.546 33 residues pruned to eliminate duplicates Z: 28 29.070 2.151 0.785 0.609 0.889 0.815 CB 1.478 28 residues pruned to eliminate duplicates Z: 44 41.351 2.116 0.781 0.718 0.953 0.698 CB 1.441 42 residues pruned to eliminate duplicates Z: 15 31.028 2.123 0.662 0.880 1.000 0.857 CB 1.703 15 residues pruned to eliminate duplicates Z: 47 35.540 2.153 0.701 0.589 0.913 0.717 CB 1.439 47 residues pruned to eliminate duplicates Z: 63 44.882 2.088 0.827 0.677 0.919 0.710 CB 1.381 64 residues pruned to eliminate duplicates Z: 15 36.502 2.172 0.909 0.926 1.000 1.000 CA 1.650 15 residues pruned to eliminate duplicates Z: 63 43.599 2.120 0.713 0.656 0.935 0.645 CB 1.410 63 residues pruned to eliminate duplicates Z: 63 43.433 2.110 0.692 0.642 0.935 0.613 CB 1.447 63 residues pruned to eliminate duplicates Z: 64 46.083 2.109 0.751 0.682 0.937 0.746 CB 1.420 64 residues pruned to eliminate duplicates Z: 15 35.832 2.151 0.909 0.880 1.000 0.786 CA 1.691 15 residues pruned to eliminate duplicates Z: 60 41.084 2.096 0.791 0.617 0.898 0.559 CB 1.420 60 residues pruned to eliminate duplicates Z: 46 38.900 2.135 0.779 0.635 0.933 0.622 CB 1.441 46 residues pruned to eliminate duplicates Z: 24 15.221 1.914 0.540 0.549 0.957 0.652 CB 1.073 24 residues pruned to eliminate duplicates Z: 21 22.890 2.048 0.763 0.646 0.900 0.600 CB 1.374 21 residues pruned to eliminate duplicates Z: 20 23.917 2.047 0.773 0.660 0.947 0.526 CB 1.376 20 residues pruned to eliminate duplicates Z: 18 25.589 2.119 0.610 0.711 0.941 0.471 CB 1.596 18 residues pruned to eliminate duplicates Z: 63 43.647 2.112 0.715 0.681 0.887 0.726 CB 1.461 63 residues pruned to eliminate duplicates Z: 20 21.833 2.074 0.540 0.656 0.947 0.526 CB 1.432 20 residues pruned to eliminate duplicates Z: 19 23.651 2.119 0.719 0.661 0.889 0.500 CB 1.484 19 residues pruned to eliminate duplicates Z: 19 19.232 2.114 0.386 0.675 0.889 0.722 CB 1.481 19 residues pruned to eliminate duplicates Z: 60 38.977 2.076 0.749 0.657 0.847 0.492 CB 1.425 60 residues pruned to eliminate duplicates Z: 62 44.702 2.121 0.868 0.661 0.918 0.607 CB 1.355 62 residues pruned to eliminate duplicates Z: 60 45.179 2.089 0.769 0.679 0.932 0.610 CB 1.449 60 residues pruned to eliminate duplicates Z: 15 16.472 2.123 0.562 0.653 0.857 0.429 CB 1.342 15 residues pruned to eliminate duplicates Z: 62 42.008 2.114 0.724 0.638 0.918 0.639 CB 1.412 62 residues pruned to eliminate duplicates Z: 23 18.563 1.970 0.713 0.575 0.864 0.636 CB 1.263 23 residues pruned to eliminate duplicates Z: 64 48.096 2.134 0.806 0.622 0.937 0.635 CB 1.497 64 residues pruned to eliminate duplicates Z: 11 24.879 2.036 0.803 0.863 1.000 0.700 CB 1.573 11 residues pruned to eliminate duplicates Z: 19 26.626 2.101 0.777 0.656 0.889 0.667 CB 1.636 19 residues pruned to eliminate duplicates Z: 64 46.457 2.134 0.843 0.661 0.905 0.667 CB 1.417 64 residues pruned to eliminate duplicates Z: 21 19.623 2.040 0.707 0.612 0.800 0.650 CB 1.416 21 residues pruned to eliminate duplicates Z: 44 25.954 2.021 0.651 0.584 0.860 0.558 CB 1.271 44 residues pruned to eliminate duplicates Z: 49 38.287 2.101 0.827 0.617 0.896 0.688 CB 1.439 49 residues pruned to eliminate duplicates Z: 93 48.936 2.071 0.690 0.657 0.924 0.739 CB 1.364 93 residues pruned to eliminate duplicates Z: 62 36.549 2.095 0.571 0.615 0.934 0.754 CB 1.365 62 residues pruned to eliminate duplicates Z: 52 35.929 2.105 0.699 0.610 0.902 0.745 CB 1.405 52 residues pruned to eliminate duplicates Z: 51 30.686 2.009 0.578 0.628 0.880 0.680 CB 1.380 51 residues pruned to eliminate duplicates Z: 26 19.303 2.030 0.567 0.619 0.840 0.720 CB 1.290 26 residues pruned to eliminate duplicates Z: 86 43.415 2.061 0.775 0.591 0.882 0.635 CB 1.338 86 residues pruned to eliminate duplicates Z: 21 21.181 2.106 0.558 0.664 0.900 0.850 CB 1.378 21 residues pruned to eliminate duplicates Z: 23 12.890 1.905 0.318 0.517 0.909 0.636 CB 1.184 23 residues pruned to eliminate duplicates Z: 27 20.172 1.928 0.533 0.645 0.885 0.731 CB 1.322 27 residues pruned to eliminate duplicates Z: 11 11.683 1.971 0.458 0.464 0.900 0.700 CB 1.481 11 residues pruned to eliminate duplicates Z: 24 15.827 1.964 0.523 0.486 0.826 0.696 CB 1.355 24 residues pruned to eliminate duplicates Z: 23 19.708 2.059 0.630 0.584 0.818 0.682 CB 1.411 23 residues pruned to eliminate duplicates Z: 46 26.457 1.997 0.510 0.582 0.889 0.689 CB 1.359 46 residues pruned to eliminate duplicates Z: 75 40.662 2.074 0.748 0.603 0.878 0.743 CB 1.346 75 residues pruned to eliminate duplicates Z: 20 19.349 2.059 0.566 0.603 0.842 0.684 CB 1.482 20 residues pruned to eliminate duplicates Z: 25 18.680 2.048 0.428 0.622 0.875 0.583 CB 1.328 25 residues pruned to eliminate duplicates Z: 26 24.136 2.024 0.520 0.691 0.960 0.680 CB 1.372 26 residues pruned to eliminate duplicates Z: 30 20.047 1.967 0.503 0.570 0.966 0.793 CB 1.219 30 residues pruned to eliminate duplicates Z: 27 17.618 1.923 0.344 0.626 0.923 0.692 CB 1.286 27 residues pruned to eliminate duplicates Z: 12 19.742 2.110 0.578 0.928 0.909 0.727 CB 1.377 12 residues pruned to eliminate duplicates Z: 27 18.909 1.937 0.500 0.607 0.885 0.654 CB 1.304 27 residues pruned to eliminate duplicates Z: 25 20.130 1.932 0.549 0.706 0.958 0.542 CB 1.188 25 residues pruned to eliminate duplicates Z: 22 13.977 1.892 0.305 0.631 0.952 0.667 CB 1.147 22 residues pruned to eliminate duplicates Z: 13 20.779 2.103 0.619 0.848 1.000 0.750 CB 1.307 13 residues pruned to eliminate duplicates Z: 13 14.181 2.024 0.452 0.745 0.917 0.500 CB 1.221 13 residues pruned to eliminate duplicates Z: 26 21.558 2.051 0.518 0.650 0.920 0.760 CB 1.309 26 residues pruned to eliminate duplicates Z: 25 23.639 1.898 0.728 0.680 0.958 0.625 CB 1.302 25 residues pruned to eliminate duplicates Z: 23 27.665 2.103 0.704 0.704 0.955 0.773 CB 1.433 23 residues pruned to eliminate duplicates Z: 25 21.784 2.014 0.558 0.643 0.917 0.625 CB 1.353 25 residues pruned to eliminate duplicates Z: 35 18.375 1.916 0.580 0.500 0.824 0.559 CB 1.263 35 residues pruned to eliminate duplicates Z: 26 19.097 1.990 0.510 0.604 0.880 0.560 CB 1.309 26 residues pruned to eliminate duplicates Z: 46 27.634 1.968 0.587 0.592 0.889 0.578 CB 1.360 46 residues pruned to eliminate duplicates Z: 26 16.588 1.969 0.589 0.580 0.800 0.600 CB 1.227 26 residues pruned to eliminate duplicates Z: 47 30.808 2.062 0.651 0.608 0.891 0.630 CB 1.350 47 residues pruned to eliminate duplicates Z: 44 24.074 1.951 0.712 0.602 0.884 0.558 CB 1.129 44 residues pruned to eliminate duplicates Z: 40 23.576 2.034 0.543 0.633 0.821 0.538 CB 1.293 40 residues pruned to eliminate duplicates Z: 51 30.259 2.013 0.673 0.585 0.880 0.620 CB 1.331 51 residues pruned to eliminate duplicates Z: 37 26.862 2.068 0.559 0.673 0.889 0.639 CB 1.332 37 residues pruned to eliminate duplicates Z: 27 22.087 1.992 0.495 0.585 0.962 0.615 CB 1.395 27 residues pruned to eliminate duplicates Z: 25 19.198 1.984 0.527 0.640 1.000 0.417 CB 1.134 25 residues pruned to eliminate duplicates Z: 51 29.834 2.025 0.587 0.617 0.880 0.640 CB 1.336 51 residues pruned to eliminate duplicates Z: 25 20.897 2.033 0.503 0.622 0.917 0.458 CB 1.357 25 residues pruned to eliminate duplicates Z: 21 20.819 2.078 0.485 0.690 0.900 0.800 CB 1.408 21 residues pruned to eliminate duplicates Z: 22 22.927 2.057 0.561 0.663 0.952 0.619 CB 1.407 22 residues pruned to eliminate duplicates Z: 24 19.622 2.027 0.526 0.665 0.870 0.565 CB 1.305 24 residues pruned to eliminate duplicates Z: 73 32.141 1.991 0.528 0.571 0.889 0.639 CB 1.308 48 residues pruned to eliminate duplicates Z: 11 24.069 2.141 0.685 0.893 1.000 0.800 CB 1.514 11 residues pruned to eliminate duplicates Z: 50 29.821 2.009 0.733 0.555 0.857 0.531 CB 1.353 50 residues pruned to eliminate duplicates Z: 53 36.793 2.068 0.757 0.581 0.904 0.635 CB 1.437 53 residues pruned to eliminate duplicates Z: 46 30.473 2.016 0.749 0.591 0.867 0.600 CB 1.363 46 residues pruned to eliminate duplicates Z: 52 32.965 2.004 0.642 0.568 0.922 0.608 CB 1.424 52 residues pruned to eliminate duplicates Z: 58 27.599 1.982 0.715 0.510 0.825 0.474 CB 1.291 58 residues pruned to eliminate duplicates Z: 15 8.862 1.972 0.902 0.196 0.857 0.643 CB 1.059 Z: 6 4.026 1.571 0.319 0.473 0.800 0.800 N 1.117 6 residues pruned to eliminate duplicates Z: 13 10.869 1.898 0.704 0.432 0.917 0.417 CB 1.135 13 residues pruned to eliminate duplicates Z: 13 11.532 1.892 0.466 0.457 0.917 0.417 CB 1.369 13 residues pruned to eliminate duplicates Z: 15 10.227 1.820 0.470 0.548 0.929 0.571 CB 1.050 15 residues pruned to eliminate duplicates Z: 15 10.107 1.843 0.565 0.484 0.786 0.429 CB 1.212 15 residues pruned to eliminate duplicates Z: 10 4.524 1.622 -0.051 0.653 0.889 0.778 CB 0.956 8 residues pruned to eliminate duplicates Z: 8 7.387 1.726 0.102 0.843 1.000 0.857 CB 1.093 8 residues pruned to eliminate duplicates Z: 18 10.081 1.694 0.260 0.578 1.000 0.529 CB 1.063 17 residues pruned to eliminate duplicates Z: 7 6.869 1.793 -0.029 0.869 1.000 1.000 CB 1.176 7 residues pruned to eliminate duplicates Z: 17 11.694 1.722 0.438 0.607 0.938 0.750 CB 1.138 17 residues pruned to eliminate duplicates Z: 7 8.423 1.881 0.217 0.868 1.000 0.500 CB 1.098 7 residues pruned to eliminate duplicates Z: 18 14.513 1.722 0.598 0.681 0.882 0.706 CB 1.227 18 residues pruned to eliminate duplicates Z: 22 17.892 1.812 0.377 0.733 0.952 0.810 CB 1.333 22 residues pruned to eliminate duplicates Z: 22 21.020 1.834 0.716 0.729 0.905 0.714 CB 1.311 19 residues pruned to eliminate duplicates Z: 18 20.218 1.818 0.490 0.906 0.941 0.941 CB 1.368 18 residues pruned to eliminate duplicates Z: 28 17.308 1.765 0.498 0.639 0.926 0.667 CB 1.195 28 residues pruned to eliminate duplicates Z: 13 11.407 1.813 0.306 0.665 0.917 0.667 CB 1.303 13 residues pruned to eliminate duplicates Z: 30 17.973 1.740 0.765 0.554 0.931 0.586 CB 1.108 34 residues pruned to eliminate duplicates Z: 19 21.255 1.810 0.741 0.859 0.889 0.778 CB 1.316 19 residues pruned to eliminate duplicates Z: 28 17.573 1.682 0.603 0.658 0.926 0.630 CB 1.170 24 residues pruned to eliminate duplicates Z: 17 19.449 1.847 0.745 0.819 0.875 0.625 CB 1.308 17 residues pruned to eliminate duplicates Z: 18 11.349 1.749 0.551 0.685 0.765 0.294 CB 1.119 18 residues pruned to eliminate duplicates Z: 29 17.300 1.753 0.527 0.578 0.929 0.393 CB 1.220 29 residues pruned to eliminate duplicates Z: 20 23.551 1.881 0.775 0.789 0.947 0.632 CB 1.325 20 residues pruned to eliminate duplicates Z: 27 17.620 1.743 0.571 0.581 0.923 0.462 CB 1.265 27 residues pruned to eliminate duplicates Z: 22 19.896 1.821 0.585 0.718 0.952 0.476 CB 1.296 22 residues pruned to eliminate duplicates Z: 21 12.254 1.712 0.483 0.544 0.850 0.500 CB 1.217 21 residues pruned to eliminate duplicates Z: 24 26.407 2.136 0.587 0.681 1.000 0.826 CB 1.375 24 residues pruned to eliminate duplicates Z: 10 9.678 2.078 0.548 0.352 0.889 0.556 CB 1.325 10 residues pruned to eliminate duplicates Z: 15 17.749 2.112 0.818 0.344 0.929 0.643 CB 1.576 15 residues pruned to eliminate duplicates Z: 8 7.168 1.724 0.529 0.555 0.857 0.714 CB 1.136 8 residues pruned to eliminate duplicates Z: 17 12.399 2.012 0.612 0.299 1.000 0.312 CB 1.196 17 residues pruned to eliminate duplicates Z: 17 9.888 1.979 0.326 0.331 0.875 0.562 CB 1.296 17 residues pruned to eliminate duplicates Z: 25 21.505 2.099 0.572 0.621 1.000 0.708 CB 1.186 25 residues pruned to eliminate duplicates Z: 23 25.965 2.129 0.677 0.653 1.000 0.818 CB 1.345 23 residues pruned to eliminate duplicates Z: 16 13.376 2.054 0.490 0.363 0.933 0.600 CB 1.401 16 residues pruned to eliminate duplicates Z: 14 14.092 2.082 0.599 0.295 1.000 0.615 CB 1.477 14 residues pruned to eliminate duplicates Z: 24 27.639 2.160 0.919 0.620 1.000 0.609 CB 1.241 25 residues pruned to eliminate duplicates Z: 16 18.734 2.007 1.124 0.881 0.933 0.667 CB 0.880 16 residues pruned to eliminate duplicates Z: 25 23.086 2.124 0.951 0.619 0.875 0.750 CB 1.161 25 residues pruned to eliminate duplicates Z: 24 29.041 2.173 1.014 0.636 1.000 0.652 CB 1.218 24 residues pruned to eliminate duplicates Z: 16 21.561 1.986 1.004 0.858 1.000 0.533 CB 1.030 15 residues pruned to eliminate duplicates Z: 15 18.048 2.031 1.053 0.857 0.857 0.429 CB 0.995 15 residues pruned to eliminate duplicates Z: 23 27.878 2.118 1.141 0.663 0.909 0.500 CB 1.239 23 residues pruned to eliminate duplicates Z: 24 26.178 2.136 0.879 0.616 0.913 0.696 CB 1.335 24 residues pruned to eliminate duplicates Z: 26 22.651 2.032 0.806 0.613 0.920 0.640 CB 1.206 26 residues pruned to eliminate duplicates Z: 25 24.867 2.146 0.788 0.634 0.958 0.875 CB 1.217 25 residues pruned to eliminate duplicates Z: 24 29.630 2.154 0.878 0.694 0.957 0.870 CB 1.337 24 residues pruned to eliminate duplicates Z: 25 27.305 2.121 0.861 0.635 1.000 0.792 CB 1.244 25 residues pruned to eliminate duplicates Z: 23 25.021 2.041 0.495 0.712 1.000 0.773 CB 1.443 23 residues pruned to eliminate duplicates Z: 29 28.034 1.981 0.828 0.573 0.964 0.679 CB 1.414 31 residues pruned to eliminate duplicates Z: 6 7.179 1.851 0.684 0.636 0.800 0.600 CB 1.133 6 residues pruned to eliminate duplicates Z: 22 29.784 2.111 0.809 0.705 0.952 0.714 CB 1.483 22 residues pruned to eliminate duplicates Z: 24 23.080 2.047 0.592 0.624 0.957 0.609 CB 1.373 24 residues pruned to eliminate duplicates Z: 23 25.398 2.093 0.632 0.667 0.955 0.773 CB 1.423 23 residues pruned to eliminate duplicates Z: 25 24.962 2.034 0.581 0.618 0.917 0.708 CB 1.546 25 residues pruned to eliminate duplicates Z: 21 28.680 2.097 0.703 0.700 1.000 0.750 CB 1.497 21 residues pruned to eliminate duplicates Z: 26 26.524 2.029 0.604 0.655 1.000 0.760 CB 1.411 26 residues pruned to eliminate duplicates Z: 24 24.523 1.999 0.792 0.627 0.913 0.696 CB 1.387 24 residues pruned to eliminate duplicates Z: 26 27.217 2.043 0.791 0.676 0.960 0.720 CB 1.317 26 residues pruned to eliminate duplicates Z: 24 27.533 2.047 0.809 0.651 0.913 0.652 CB 1.475 24 residues pruned to eliminate duplicates Z: 25 21.034 2.005 0.630 0.624 0.875 0.583 CB 1.336 25 residues pruned to eliminate duplicates Z: 23 25.918 2.089 0.683 0.651 0.955 0.682 CB 1.430 23 residues pruned to eliminate duplicates Z: 24 24.314 2.055 0.674 0.680 0.913 0.783 CB 1.368 24 residues pruned to eliminate duplicates Z: 15 28.354 2.154 0.616 0.821 1.000 0.714 CB 1.647 15 residues pruned to eliminate duplicates Z: 22 27.133 2.112 0.831 0.708 0.905 0.619 CB 1.401 22 residues pruned to eliminate duplicates Z: 25 26.939 2.046 0.961 0.661 0.958 0.583 CB 1.232 25 residues pruned to eliminate duplicates Z: 24 28.104 2.031 1.016 0.676 0.913 0.739 CB 1.333 24 residues pruned to eliminate duplicates Z: 25 26.861 2.044 0.865 0.648 0.958 0.583 CB 1.308 25 residues pruned to eliminate duplicates Z: 21 11.925 1.742 0.481 0.504 0.800 0.450 CB 1.287 13 residues pruned to eliminate duplicates Z: 17 16.558 1.642 0.620 0.914 1.000 0.875 CB 1.101 17 residues pruned to eliminate duplicates Z: 18 10.391 1.613 0.821 0.414 0.824 0.529 CB 1.140 24 residues pruned to eliminate duplicates Z: 18 18.055 1.823 0.612 0.900 0.882 0.824 CB 1.206 18 residues pruned to eliminate duplicates Z: 25 24.178 1.756 0.885 0.698 0.917 0.708 CB 1.358 25 residues pruned to eliminate duplicates Z: 15 19.478 1.831 0.833 0.870 1.000 0.786 CB 1.132 15 residues pruned to eliminate duplicates Z: 12 11.813 1.686 0.728 0.610 0.818 0.273 CA 1.346 12 residues pruned to eliminate duplicates Z: 20 16.161 1.730 0.705 0.837 0.895 0.737 CB 1.051 20 residues pruned to eliminate duplicates Z: 28 18.361 1.707 0.738 0.601 0.852 0.481 CB 1.270 28 residues pruned to eliminate duplicates Z: 12 21.628 1.856 1.012 0.928 1.000 0.727 CB 1.223 12 residues pruned to eliminate duplicates Z: 19 22.331 1.861 1.043 0.850 0.889 0.722 CB 1.153 17 residues pruned to eliminate duplicates Z: 14 18.713 1.854 0.772 0.869 0.923 0.769 CB 1.250 15 residues pruned to eliminate duplicates Z: 16 24.873 1.864 1.071 0.876 1.000 0.733 CB 1.209 16 residues pruned to eliminate duplicates Z: 16 23.126 1.749 1.296 0.796 0.933 0.400 CB 1.229 16 residues pruned to eliminate duplicates Z: 30 12.982 1.648 0.654 0.557 0.724 0.345 CB 1.156 30 residues pruned to eliminate duplicates Z: 17 24.158 1.830 1.041 0.875 1.000 0.875 CB 1.176 18 residues pruned to eliminate duplicates Z: 18 28.817 1.802 1.055 0.883 1.000 0.765 CB 1.365 17 residues pruned to eliminate duplicates Z: 19 34.416 1.873 1.178 0.922 1.000 0.778 CB 1.399 19 residues pruned to eliminate duplicates Z: 14 20.115 1.896 0.583 0.913 1.000 0.923 CB 1.315 Z: 15 17.973 1.891 0.419 0.874 1.000 0.857 CB 1.303 14 residues pruned to eliminate duplicates Z: 11 18.616 1.933 0.675 0.898 1.000 0.800 CB 1.302 11 residues pruned to eliminate duplicates Z: 14 22.063 2.038 0.603 0.909 1.000 0.923 CB 1.329 15 residues pruned to eliminate duplicates Z: 15 21.735 1.837 0.702 0.936 1.000 1.000 CB 1.294 14 residues pruned to eliminate duplicates Z: 14 27.526 1.906 0.947 0.900 1.000 0.692 CB 1.470 15 residues pruned to eliminate duplicates Z: 15 28.475 1.860 1.052 0.932 1.000 0.857 CB 1.393 14 residues pruned to eliminate duplicates Z: 14 22.368 2.039 0.756 0.853 0.923 0.769 CB 1.387 14 residues pruned to eliminate duplicates Z: 26 21.685 1.997 0.863 0.571 0.920 0.560 CB 1.183 31 residues pruned to eliminate duplicates Z: 14 25.089 1.936 0.681 0.899 1.000 0.846 CB 1.528 14 residues pruned to eliminate duplicates Z: 17 24.056 2.042 0.808 0.722 0.938 0.812 CB 1.422 17 residues pruned to eliminate duplicates Z: 16 23.127 2.003 0.774 0.749 0.867 0.733 CB 1.553 16 residues pruned to eliminate duplicates Z: 41 22.950 1.952 0.710 0.519 0.875 0.500 CB 1.219 66 residues pruned to eliminate duplicates 6 1.689 1.530 -0.090 0.417 0.800 0.400 N 0.740 ? Z: 7 3.463 1.713 0.123 0.247 0.833 0.667 N 1.181 264 residues left after pruning, divided into chains as follows: A: 7 B: 14 C: 18 D: 96 E: 16 F: 38 G: 24 H: 24 I: 27 CC for partial structure against native data = 38.08 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.566, Connect. = 0.699 for dens.mod. cycle 1 = 0.300, Contrast = 0.660, Connect. = 0.731 for dens.mod. cycle 2 = 0.300, Contrast = 0.787, Connect. = 0.764 for dens.mod. cycle 3 = 0.300, Contrast = 0.807, Connect. = 0.766 for dens.mod. cycle 4 = 0.300, Contrast = 0.824, Connect. = 0.767 for dens.mod. cycle 5 = 0.300, Contrast = 0.828, Connect. = 0.769 for dens.mod. cycle 6 = 0.300, Contrast = 0.834, Connect. = 0.769 for dens.mod. cycle 7 = 0.300, Contrast = 0.834, Connect. = 0.771 for dens.mod. cycle 8 = 0.300, Contrast = 0.836, Connect. = 0.771 for dens.mod. cycle 9 = 0.300, Contrast = 0.834, Connect. = 0.772 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1171 peaks > 0.5 sigma used to seed fragment search Space for about 495 unique residues taking solvent into account 295 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 24.786 2.205 0.280 0.915 1.000 0.929 CA 1.659 B: 15 35.651 2.236 1.005 0.869 0.929 0.786 CB 1.672 15 residues pruned to eliminate duplicates C: 15 31.425 2.190 0.567 0.904 1.000 1.000 CA 1.743 15 residues pruned to eliminate duplicates D: 15 29.749 2.194 0.453 0.923 1.000 1.000 CA 1.752 15 residues pruned to eliminate duplicates E: 14 33.392 2.245 0.636 0.867 1.000 0.846 CB 1.845 14 residues pruned to eliminate duplicates F: 15 38.373 2.241 0.838 0.912 1.000 0.929 CB 1.763 15 residues pruned to eliminate duplicates G: 15 19.544 1.925 0.608 0.897 0.929 0.571 CB 1.300 H: 15 29.712 2.125 1.024 0.906 1.000 0.786 CB 1.314 I: 12 24.614 2.186 0.566 0.906 1.000 0.818 CB 1.542 J: 15 26.426 2.104 0.724 0.912 0.929 0.857 CB 1.486 16 residues pruned to eliminate duplicates K: 15 40.228 2.186 1.057 0.880 1.000 0.929 CB 1.733 15 residues pruned to eliminate duplicates L: 14 32.179 2.203 0.715 0.918 1.000 1.000 CB 1.665 14 residues pruned to eliminate duplicates M: 12 23.538 2.086 0.640 0.905 1.000 0.818 CB 1.476 12 residues pruned to eliminate duplicates N: 11 20.673 2.226 0.246 0.929 1.000 1.000 CA 1.650 11 residues pruned to eliminate duplicates O: 15 32.602 2.177 0.755 0.855 1.000 0.714 CB 1.683 15 residues pruned to eliminate duplicates P: 15 22.425 1.999 0.561 0.893 0.929 0.929 CB 1.485 15 residues pruned to eliminate duplicates Q: 18 25.668 1.816 0.849 0.870 1.000 0.647 CB 1.354 R: 14 32.766 2.191 0.711 0.905 1.000 0.923 CA 1.726 14 residues pruned to eliminate duplicates S: 15 26.519 2.061 0.786 0.896 1.000 0.857 CB 1.379 15 residues pruned to eliminate duplicates T: 16 25.314 2.060 0.678 0.887 0.933 0.867 CB 1.460 16 residues pruned to eliminate duplicates U: 15 26.437 2.092 0.940 0.871 0.929 0.857 CB 1.368 14 residues pruned to eliminate duplicates V: 27 26.375 2.155 0.631 0.552 0.923 0.692 CB 1.515 17 residues pruned to eliminate duplicates W: 17 28.316 1.878 1.124 0.903 0.938 0.500 CB 1.349 X: 14 23.269 2.024 0.537 0.873 0.923 0.846 CB 1.636 13 residues pruned to eliminate duplicates Y: 14 28.414 2.179 0.650 0.926 1.000 1.000 CB 1.537 15 residues pruned to eliminate duplicates Z: 7 2.852 1.758 0.657 0.441 0.500 0.333 CB 0.850 Z: 14 21.873 2.127 0.876 0.883 1.000 0.538 CB 1.100 Z: 13 25.692 2.081 0.751 0.918 1.000 0.833 CB 1.435 13 residues pruned to eliminate duplicates Z: 18 15.117 1.926 0.519 0.497 1.000 0.412 CB 1.256 Z: 14 16.590 2.020 0.412 0.548 0.923 0.538 CB 1.667 14 residues pruned to eliminate duplicates Z: 18 22.113 1.849 0.871 0.909 0.941 0.882 CB 1.169 18 residues pruned to eliminate duplicates Z: 11 11.295 1.923 0.479 0.333 1.000 0.400 CB 1.508 11 residues pruned to eliminate duplicates Z: 16 26.159 2.067 0.838 0.883 1.000 0.867 CB 1.286 15 residues pruned to eliminate duplicates Z: 15 22.264 1.930 0.754 0.868 0.929 0.714 CB 1.384 15 residues pruned to eliminate duplicates Z: 73 38.372 2.056 0.675 0.560 0.917 0.708 CB 1.351 39 residues pruned to eliminate duplicates Z: 15 24.045 2.088 0.636 0.884 1.000 0.929 CB 1.359 14 residues pruned to eliminate duplicates Z: 29 19.427 1.908 0.506 0.643 0.929 0.750 CB 1.203 16 residues pruned to eliminate duplicates Z: 7 6.500 1.754 -0.019 0.841 1.000 0.833 CB 1.150 Z: 13 18.559 1.931 0.391 0.854 0.917 0.833 CA 1.606 13 residues pruned to eliminate duplicates Z: 19 20.458 1.998 0.729 0.674 0.944 0.667 CB 1.259 19 residues pruned to eliminate duplicates Z: 12 26.016 2.206 0.602 0.900 1.000 0.818 CB 1.586 12 residues pruned to eliminate duplicates Z: 15 22.880 2.010 0.892 0.883 1.000 0.786 CB 1.162 15 residues pruned to eliminate duplicates Z: 16 27.702 1.926 1.080 0.905 1.000 0.600 CB 1.271 17 residues pruned to eliminate duplicates Z: 17 25.064 1.944 0.767 0.914 0.938 0.812 CB 1.377 17 residues pruned to eliminate duplicates Z: 13 19.951 2.037 0.269 0.923 1.000 1.000 CB 1.566 12 residues pruned to eliminate duplicates Z: 14 28.181 2.140 1.003 0.881 0.923 0.615 CB 1.430 15 residues pruned to eliminate duplicates Z: 8 16.974 1.973 0.729 0.880 1.000 0.571 CA 1.363 Z: 17 14.202 1.877 0.367 0.558 0.938 0.562 CB 1.395 17 residues pruned to eliminate duplicates Z: 15 25.023 2.066 0.629 0.890 1.000 1.000 CB 1.430 15 residues pruned to eliminate duplicates Z: 17 26.149 1.884 0.847 0.905 1.000 0.812 CB 1.338 17 residues pruned to eliminate duplicates Z: 60 46.016 2.128 0.746 0.665 0.932 0.729 CB 1.486 60 residues pruned to eliminate duplicates Z: 23 21.356 2.011 0.455 0.706 0.909 0.773 CB 1.420 23 residues pruned to eliminate duplicates Z: 12 28.705 2.219 0.814 0.891 1.000 0.636 CB 1.546 13 residues pruned to eliminate duplicates Z: 15 12.393 1.894 0.316 0.590 0.929 0.357 CB 1.313 18 residues pruned to eliminate duplicates Z: 18 25.962 1.820 0.990 0.870 1.000 0.706 CB 1.269 18 residues pruned to eliminate duplicates Z: 12 7.040 1.954 0.630 0.370 0.636 0.455 CB 1.203 12 residues pruned to eliminate duplicates Z: 9 10.208 1.826 0.614 0.697 0.875 0.625 CB 1.169 8 residues pruned to eliminate duplicates Z: 15 16.368 1.676 0.575 0.878 1.000 0.857 CB 1.203 Z: 8 5.648 1.489 0.150 0.814 0.857 0.714 C 1.107 Z: 16 24.811 2.034 0.727 0.823 0.933 0.800 CB 1.476 16 residues pruned to eliminate duplicates Z: 18 29.715 1.896 0.963 0.928 1.000 0.588 CB 1.356 16 residues pruned to eliminate duplicates Z: 15 22.346 1.996 0.820 0.844 1.000 0.500 CB 1.223 15 residues pruned to eliminate duplicates Z: 12 26.140 1.904 0.828 0.920 1.000 0.818 CB 1.595 12 residues pruned to eliminate duplicates Z: 37 30.686 2.154 0.677 0.557 0.917 0.694 CB 1.460 37 residues pruned to eliminate duplicates Z: 63 43.178 2.085 0.754 0.638 0.919 0.613 CB 1.433 63 residues pruned to eliminate duplicates Z: 7 16.064 1.957 0.613 0.846 1.000 0.833 CA 1.543 8 residues pruned to eliminate duplicates Z: 7 7.423 1.754 0.330 0.858 1.000 1.000 CB 0.957 7 residues pruned to eliminate duplicates Z: 13 18.125 1.895 0.951 0.907 1.000 0.917 CB 1.006 14 residues pruned to eliminate duplicates Z: 17 26.313 1.847 0.838 0.885 1.000 0.688 CB 1.399 16 residues pruned to eliminate duplicates Z: 16 24.843 1.944 0.866 0.920 0.933 0.733 CB 1.334 16 residues pruned to eliminate duplicates Z: 17 21.719 1.845 0.385 0.931 1.000 1.000 CB 1.484 Z: 6 4.890 1.627 0.277 0.531 1.000 0.800 CB 1.021 Z: 15 20.175 2.043 0.816 0.907 1.000 0.929 CB 1.033 15 residues pruned to eliminate duplicates Z: 16 16.930 1.825 0.387 0.915 0.933 0.800 CB 1.308 15 residues pruned to eliminate duplicates Z: 25 21.611 2.045 0.547 0.623 0.875 0.833 CB 1.419 25 residues pruned to eliminate duplicates Z: 15 27.031 2.094 1.066 0.903 1.000 0.714 CB 1.190 14 residues pruned to eliminate duplicates Z: 15 18.061 1.901 0.504 0.892 1.000 0.929 CB 1.213 15 residues pruned to eliminate duplicates Z: 11 20.610 1.960 0.647 0.927 1.000 0.900 CB 1.415 11 residues pruned to eliminate duplicates Z: 9 11.313 1.914 0.962 0.753 0.625 0.500 CA 1.360 9 residues pruned to eliminate duplicates Z: 16 28.004 1.985 0.837 0.878 1.000 0.667 CB 1.439 17 residues pruned to eliminate duplicates Z: 13 17.686 1.850 0.444 0.866 0.917 0.917 CB 1.527 13 residues pruned to eliminate duplicates Z: 14 23.058 2.053 0.521 0.881 0.923 0.923 CA 1.607 14 residues pruned to eliminate duplicates Z: 6 6.306 1.863 0.140 0.649 1.000 0.800 CB 1.156 7 residues pruned to eliminate duplicates Z: 16 21.587 1.969 0.547 0.874 1.000 0.933 CB 1.332 16 residues pruned to eliminate duplicates Z: 16 20.679 1.943 0.777 0.881 1.000 0.933 CB 1.120 16 residues pruned to eliminate duplicates Z: 14 9.113 1.508 0.706 0.464 0.846 0.462 CB 1.205 Z: 13 20.010 1.797 0.757 0.882 1.000 0.750 CB 1.325 12 residues pruned to eliminate duplicates Z: 17 25.201 1.854 0.913 0.892 0.875 0.812 CB 1.458 17 residues pruned to eliminate duplicates Z: 19 22.102 1.800 0.514 0.908 0.944 0.889 CB 1.438 19 residues pruned to eliminate duplicates Z: 15 28.444 2.146 0.685 0.854 1.000 0.857 CB 1.553 15 residues pruned to eliminate duplicates Z: 8 14.105 2.021 0.951 0.883 0.714 0.429 CA 1.368 8 residues pruned to eliminate duplicates Z: 11 18.641 1.979 0.532 0.882 0.900 0.900 CB 1.564 11 residues pruned to eliminate duplicates Z: 12 17.445 1.966 0.475 0.888 0.818 0.818 O 1.597 12 residues pruned to eliminate duplicates Z: 6 10.787 1.940 0.373 0.774 1.000 0.800 CA 1.422 6 residues pruned to eliminate duplicates Z: 16 16.572 1.984 0.635 0.585 0.933 0.533 CB 1.303 15 residues pruned to eliminate duplicates Z: 17 17.959 1.791 1.100 0.885 0.812 0.438 CB 1.061 17 residues pruned to eliminate duplicates Z: 14 14.696 1.764 0.574 0.878 0.923 0.846 CB 1.154 14 residues pruned to eliminate duplicates 7 1.817 1.448 0.459 0.559 0.667 0.667 CB 0.497 ? Z: 17 9.763 1.892 0.468 0.350 0.812 0.688 CB 1.272 17 residues pruned to eliminate duplicates Z: 13 25.290 1.921 0.809 0.852 1.000 0.583 CB 1.554 13 residues pruned to eliminate duplicates Z: 15 20.893 1.915 0.616 0.893 1.000 0.857 CB 1.295 15 residues pruned to eliminate duplicates Z: 13 26.237 2.109 1.037 0.931 1.000 0.500 CB 1.231 14 residues pruned to eliminate duplicates Z: 53 44.942 2.119 0.800 0.677 0.962 0.731 CB 1.444 53 residues pruned to eliminate duplicates Z: 17 28.062 1.970 0.806 0.916 1.000 0.562 CB 1.392 17 residues pruned to eliminate duplicates Z: 13 24.420 2.060 0.738 0.867 1.000 0.833 CB 1.441 13 residues pruned to eliminate duplicates Z: 18 19.000 1.747 0.390 0.938 1.000 0.941 CB 1.319 19 residues pruned to eliminate duplicates Z: 16 16.394 1.915 0.502 0.563 0.933 0.600 CB 1.483 15 residues pruned to eliminate duplicates Z: 7 5.713 1.664 0.701 0.483 0.833 0.333 N 1.006 Z: 11 16.028 1.980 0.473 0.866 0.900 0.700 CB 1.414 11 residues pruned to eliminate duplicates Z: 44 40.629 2.120 0.852 0.693 0.953 0.744 CB 1.387 44 residues pruned to eliminate duplicates Z: 7 3.006 1.556 0.371 0.355 0.833 0.333 CB 0.808 Z: 14 12.112 1.840 0.559 0.873 1.000 0.692 CB 0.853 14 residues pruned to eliminate duplicates Z: 20 26.932 2.112 0.530 0.719 0.947 0.789 CB 1.655 12 residues pruned to eliminate duplicates Z: 27 25.449 2.066 0.795 0.530 0.923 0.654 CB 1.415 27 residues pruned to eliminate duplicates Z: 9 13.842 1.857 0.627 0.773 1.000 0.625 CB 1.272 9 residues pruned to eliminate duplicates Z: 19 22.162 1.870 0.635 0.903 0.944 0.889 CB 1.289 19 residues pruned to eliminate duplicates Z: 6 2.310 1.771 0.632 0.774 0.800 0.600 CB 0.351 Z: 17 24.851 1.942 0.855 0.893 1.000 0.812 CB 1.237 17 residues pruned to eliminate duplicates Z: 10 10.443 1.695 0.468 0.924 1.000 0.889 CB 0.983 10 residues pruned to eliminate duplicates Z: 14 36.035 2.191 1.013 0.937 1.000 0.769 CB 1.577 23 residues pruned to eliminate duplicates Z: 15 17.937 1.966 0.617 0.598 1.000 0.571 CB 1.373 16 residues pruned to eliminate duplicates Z: 12 17.677 1.870 0.383 0.893 1.000 1.000 CA 1.479 12 residues pruned to eliminate duplicates Z: 12 19.495 1.994 0.523 0.838 0.909 0.727 CB 1.591 12 residues pruned to eliminate duplicates Z: 6 4.715 1.359 0.807 0.647 0.800 0.600 N 0.936 Z: 15 31.446 2.137 0.993 0.927 1.000 0.929 CB 1.383 15 residues pruned to eliminate duplicates Z: 8 2.191 1.483 0.038 0.208 0.714 0.286 N 1.063 Z: 13 21.888 2.041 1.005 0.885 0.917 0.500 CB 1.217 13 residues pruned to eliminate duplicates Z: 17 20.184 1.838 0.681 0.881 0.875 0.875 CB 1.352 17 residues pruned to eliminate duplicates Z: 11 8.107 1.643 0.285 0.729 0.900 0.800 CB 1.097 7 residues pruned to eliminate duplicates Z: 34 23.004 1.932 0.546 0.545 0.939 0.727 CB 1.366 16 residues pruned to eliminate duplicates Z: 13 15.518 1.858 0.684 0.900 0.917 0.917 CB 1.115 13 residues pruned to eliminate duplicates Z: 11 18.626 2.010 0.458 0.897 0.900 0.600 CA 1.598 11 residues pruned to eliminate duplicates Z: 10 7.125 1.669 0.631 0.409 0.778 0.667 CB 1.234 10 residues pruned to eliminate duplicates Z: 25 20.020 2.005 0.555 0.620 0.875 0.667 CB 1.337 25 residues pruned to eliminate duplicates Z: 14 20.716 2.073 0.428 0.901 1.000 0.923 CB 1.386 14 residues pruned to eliminate duplicates Z: 9 15.855 1.916 1.123 0.829 1.000 0.750 CB 1.037 9 residues pruned to eliminate duplicates Z: 13 7.588 1.594 0.347 0.595 0.917 0.667 CB 1.016 11 residues pruned to eliminate duplicates Z: 8 12.492 1.844 0.218 0.904 1.000 1.000 CB 1.498 8 residues pruned to eliminate duplicates Z: 13 15.528 1.657 1.045 0.896 0.833 0.500 N 1.137 13 residues pruned to eliminate duplicates Z: 8 14.937 1.966 0.642 0.726 0.857 0.571 N 1.665 8 residues pruned to eliminate duplicates Z: 21 22.372 1.765 0.836 0.801 0.900 0.550 CB 1.318 17 residues pruned to eliminate duplicates Z: 12 17.223 1.819 0.722 0.858 0.909 0.545 CB 1.343 12 residues pruned to eliminate duplicates Z: 18 25.082 1.840 0.627 0.922 1.000 0.882 CB 1.429 17 residues pruned to eliminate duplicates Z: 17 26.527 1.954 0.865 0.892 1.000 0.875 CB 1.307 17 residues pruned to eliminate duplicates Z: 18 21.442 1.815 0.717 0.934 1.000 0.882 CB 1.164 18 residues pruned to eliminate duplicates Z: 66 38.950 2.065 0.702 0.578 0.954 0.692 CB 1.337 66 residues pruned to eliminate duplicates Z: 18 22.732 1.818 0.628 0.878 0.941 0.765 CB 1.437 18 residues pruned to eliminate duplicates Z: 12 24.955 2.073 1.016 0.883 1.000 0.545 CB 1.302 12 residues pruned to eliminate duplicates Z: 21 17.964 2.004 0.452 0.566 0.900 0.700 CB 1.438 21 residues pruned to eliminate duplicates Z: 7 2.699 1.610 0.670 0.247 0.500 0.333 CB 1.098 Z: 17 21.335 1.809 0.689 0.882 1.000 0.750 CB 1.263 17 residues pruned to eliminate duplicates Z: 13 14.544 1.839 0.379 0.794 0.917 0.667 CB 1.395 13 residues pruned to eliminate duplicates Z: 26 23.205 2.050 0.762 0.573 0.920 0.680 CB 1.302 25 residues pruned to eliminate duplicates Z: 18 25.656 1.842 0.779 0.920 1.000 0.765 CB 1.338 21 residues pruned to eliminate duplicates Z: 13 14.975 1.824 0.853 0.820 0.917 0.500 CB 1.056 13 residues pruned to eliminate duplicates Z: 16 26.288 1.913 0.910 0.877 1.000 0.733 CB 1.350 17 residues pruned to eliminate duplicates Z: 17 13.779 1.914 0.434 0.568 0.938 0.625 CB 1.254 17 residues pruned to eliminate duplicates Z: 24 27.463 2.006 0.830 0.679 0.957 0.652 CB 1.383 24 residues pruned to eliminate duplicates Z: 19 29.305 1.926 0.929 0.928 0.944 0.667 CB 1.378 19 residues pruned to eliminate duplicates Z: 6 4.289 1.779 -0.167 0.638 1.000 0.600 CB 1.138 6 residues pruned to eliminate duplicates Z: 13 21.818 2.009 0.510 0.925 1.000 1.000 CB 1.457 13 residues pruned to eliminate duplicates Z: 22 27.523 2.149 0.595 0.675 1.000 0.714 CB 1.491 24 residues pruned to eliminate duplicates Z: 13 15.717 2.000 0.560 0.502 1.000 0.667 CB 1.451 13 residues pruned to eliminate duplicates Z: 39 19.135 1.768 0.443 0.602 0.974 0.658 CB 1.134 23 residues pruned to eliminate duplicates Z: 18 24.021 1.858 0.812 0.878 0.941 0.765 CB 1.335 18 residues pruned to eliminate duplicates Z: 13 11.998 1.720 0.685 0.474 0.917 0.583 CA 1.339 11 residues pruned to eliminate duplicates Z: 12 18.649 2.154 0.213 0.894 1.000 1.000 CB 1.543 12 residues pruned to eliminate duplicates 6 0.924 1.915 1.033 0.883 1.000 0.800 CB 0.077 ? Z: 14 15.277 1.822 0.551 0.603 1.000 0.615 CB 1.359 14 residues pruned to eliminate duplicates Z: 16 16.639 1.696 0.723 0.831 0.867 0.600 CB 1.274 16 residues pruned to eliminate duplicates Z: 14 10.718 1.820 0.456 0.539 0.923 0.538 CB 1.170 11 residues pruned to eliminate duplicates Z: 44 31.444 2.095 0.712 0.556 0.860 0.651 CB 1.471 44 residues pruned to eliminate duplicates Z: 9 8.109 1.845 0.899 0.559 0.750 0.500 CB 1.031 9 residues pruned to eliminate duplicates Z: 25 8.230 1.659 0.413 0.374 0.875 0.500 CB 0.938 29 residues pruned to eliminate duplicates Z: 6 2.875 1.665 0.458 0.298 0.600 0.400 N 1.106 Z: 12 12.975 1.776 0.766 0.895 0.818 0.727 CB 1.093 12 residues pruned to eliminate duplicates Z: 13 8.197 1.806 0.455 0.326 0.833 0.583 CA 1.309 13 residues pruned to eliminate duplicates Z: 18 22.262 1.795 0.653 0.921 1.000 0.882 CB 1.280 18 residues pruned to eliminate duplicates Z: 29 20.115 1.957 0.737 0.536 0.929 0.679 CB 1.163 29 residues pruned to eliminate duplicates Z: 13 28.782 2.138 0.739 0.916 1.000 1.000 CB 1.578 13 residues pruned to eliminate duplicates Z: 10 12.931 1.930 0.736 0.754 0.778 0.667 CB 1.319 10 residues pruned to eliminate duplicates Z: 8 6.454 1.610 0.235 0.730 0.857 0.857 CB 1.163 9 residues pruned to eliminate duplicates Z: 15 13.546 1.713 0.300 0.897 1.000 1.000 CB 1.164 15 residues pruned to eliminate duplicates Z: 17 22.303 1.858 1.175 0.863 0.812 0.562 CB 1.246 17 residues pruned to eliminate duplicates Z: 16 20.700 1.931 0.829 0.884 0.800 0.467 CB 1.368 16 residues pruned to eliminate duplicates Z: 9 11.035 1.958 0.508 0.634 0.875 0.875 CB 1.332 9 residues pruned to eliminate duplicates Z: 7 8.004 1.696 0.558 0.678 0.833 0.833 N 1.260 Z: 6 2.498 1.466 0.078 0.485 0.800 0.800 CB 0.897 Z: 18 24.174 1.856 0.681 0.901 0.941 0.882 CB 1.425 18 residues pruned to eliminate duplicates Z: 18 23.433 1.846 0.623 0.908 1.000 0.647 CB 1.347 18 residues pruned to eliminate duplicates Z: 8 8.972 1.886 0.570 0.408 1.000 0.429 CB 1.261 Z: 9 6.169 1.850 0.284 0.463 0.875 0.375 CB 1.089 8 residues pruned to eliminate duplicates Z: 10 4.401 1.785 0.445 0.405 0.778 0.667 CB 0.808 10 residues pruned to eliminate duplicates Z: 7 4.870 1.780 0.272 0.381 0.833 0.500 CB 1.196 7 residues pruned to eliminate duplicates Z: 12 8.398 1.574 0.355 0.653 0.909 0.636 CB 1.133 15 residues pruned to eliminate duplicates Z: 16 24.320 1.867 0.715 0.905 1.000 0.933 CB 1.396 16 residues pruned to eliminate duplicates Z: 17 9.598 1.813 0.161 0.503 0.875 0.438 CB 1.300 17 residues pruned to eliminate duplicates Z: 13 10.968 1.858 0.316 0.718 0.917 0.833 CB 1.160 13 residues pruned to eliminate duplicates Z: 14 9.432 1.650 0.560 0.501 0.769 0.538 CB 1.319 14 residues pruned to eliminate duplicates 6 1.522 1.359 0.271 0.288 0.600 0.600 N 0.833 ? 6 1.309 1.143 0.609 0.364 0.600 0.400 N 0.614 ? Z: 6 4.655 1.414 0.394 0.507 1.000 0.600 CB 1.049 Z: 23 7.274 1.679 0.369 0.372 0.773 0.500 CB 1.003 23 residues pruned to eliminate duplicates Z: 15 11.280 1.763 0.628 0.523 0.786 0.643 CB 1.306 15 residues pruned to eliminate duplicates Z: 10 4.790 1.631 0.520 0.176 0.778 0.111 CB 1.226 Z: 15 32.291 2.168 0.736 0.925 1.000 1.000 CB 1.610 15 residues pruned to eliminate duplicates Z: 15 30.151 2.114 0.682 0.911 1.000 0.929 CB 1.607 15 residues pruned to eliminate duplicates Z: 24 15.326 1.777 0.535 0.601 0.870 0.565 CB 1.224 30 residues pruned to eliminate duplicates Z: 18 22.947 1.848 0.754 0.926 1.000 0.647 CB 1.204 18 residues pruned to eliminate duplicates Z: 15 14.446 1.988 0.433 0.523 1.000 0.571 CB 1.324 15 residues pruned to eliminate duplicates Z: 6 6.404 1.865 0.048 0.660 1.000 0.600 N 1.264 6 residues pruned to eliminate duplicates Z: 15 31.303 2.148 0.946 0.898 1.000 0.929 CB 1.431 15 residues pruned to eliminate duplicates Z: 17 18.514 1.806 0.413 0.884 0.938 0.812 CB 1.398 17 residues pruned to eliminate duplicates Z: 9 8.825 1.746 0.338 0.654 0.875 0.750 CB 1.323 14 residues pruned to eliminate duplicates 7 1.102 1.215 -0.350 0.344 1.000 0.333 CB 0.675 ? Z: 11 10.719 1.526 0.508 0.857 0.900 0.800 CA 1.206 11 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 4.180 1.644 0.613 0.419 0.600 0.600 CA 1.278 Z: 6 4.446 1.720 0.629 0.347 1.000 0.600 N 0.838 6 residues pruned to eliminate duplicates Z: 7 4.300 1.492 0.498 0.447 1.000 0.333 CB 0.829 7 residues pruned to eliminate duplicates Z: 15 18.148 2.004 0.406 0.597 1.000 0.429 CB 1.568 16 residues pruned to eliminate duplicates Z: 6 4.217 1.496 0.779 0.233 0.800 0.000 N 1.209 6 residues pruned to eliminate duplicates Z: 20 15.943 1.854 0.533 0.474 0.947 0.421 CB 1.395 19 residues pruned to eliminate duplicates Z: 6 4.074 1.670 0.452 0.297 0.800 0.600 CA 1.179 6 residues pruned to eliminate duplicates Z: 16 15.679 1.990 0.460 0.533 0.933 0.533 CB 1.445 16 residues pruned to eliminate duplicates Z: 14 21.218 2.067 0.572 0.556 1.000 0.615 CB 1.714 18 residues pruned to eliminate duplicates Z: 18 18.733 1.842 0.605 0.920 1.000 0.824 CB 1.083 18 residues pruned to eliminate duplicates Z: 14 24.220 1.891 0.974 0.829 1.000 0.692 CB 1.355 14 residues pruned to eliminate duplicates Z: 43 34.096 2.065 0.574 0.747 0.929 0.762 CB 1.399 43 residues pruned to eliminate duplicates Z: 44 40.046 2.097 0.818 0.697 0.953 0.721 CB 1.404 44 residues pruned to eliminate duplicates Z: 16 21.805 1.961 0.738 0.900 1.000 0.800 CB 1.180 16 residues pruned to eliminate duplicates Z: 43 36.325 2.054 0.810 0.707 0.929 0.643 CB 1.346 43 residues pruned to eliminate duplicates Z: 14 25.294 1.974 0.875 0.794 1.000 0.692 CB 1.464 14 residues pruned to eliminate duplicates Z: 14 25.574 2.014 0.765 0.780 1.000 0.769 CB 1.559 14 residues pruned to eliminate duplicates Z: 60 45.219 2.122 0.707 0.649 0.966 0.729 CB 1.464 60 residues pruned to eliminate duplicates Z: 44 37.683 2.088 0.683 0.701 0.930 0.674 CB 1.463 44 residues pruned to eliminate duplicates Z: 25 28.839 2.014 0.782 0.768 1.000 0.667 CB 1.293 25 residues pruned to eliminate duplicates Z: 25 31.600 2.016 0.840 0.775 0.958 0.458 CB 1.423 25 residues pruned to eliminate duplicates Z: 63 42.594 2.107 0.635 0.654 0.952 0.677 CB 1.430 63 residues pruned to eliminate duplicates Z: 42 43.156 2.101 0.801 0.730 0.976 0.610 CB 1.485 42 residues pruned to eliminate duplicates Z: 56 34.908 2.096 0.546 0.582 0.927 0.636 CB 1.448 56 residues pruned to eliminate duplicates Z: 25 31.175 2.033 0.791 0.793 0.958 0.625 CB 1.410 25 residues pruned to eliminate duplicates Z: 27 25.484 2.008 0.578 0.655 0.962 0.654 CB 1.420 27 residues pruned to eliminate duplicates Z: 36 22.369 2.113 0.396 0.485 0.886 0.571 CB 1.469 36 residues pruned to eliminate duplicates Z: 60 33.147 2.019 0.584 0.581 0.864 0.542 CB 1.444 60 residues pruned to eliminate duplicates Z: 43 37.627 2.086 0.731 0.689 0.905 0.643 CB 1.495 43 residues pruned to eliminate duplicates Z: 63 44.356 2.102 0.705 0.652 0.952 0.726 CB 1.434 63 residues pruned to eliminate duplicates Z: 89 43.957 2.058 0.671 0.599 0.909 0.625 CB 1.363 89 residues pruned to eliminate duplicates Z: 60 39.739 2.085 0.710 0.634 0.932 0.678 CB 1.373 60 residues pruned to eliminate duplicates Z: 19 20.824 2.148 0.514 0.665 0.889 0.778 CB 1.458 19 residues pruned to eliminate duplicates Z: 35 31.834 2.182 0.580 0.648 0.941 0.765 CB 1.466 35 residues pruned to eliminate duplicates Z: 54 36.096 2.080 0.766 0.605 0.868 0.698 CB 1.408 54 residues pruned to eliminate duplicates Z: 47 40.885 2.141 0.765 0.620 0.957 0.739 CB 1.490 47 residues pruned to eliminate duplicates Z: 38 32.724 2.134 0.743 0.640 0.919 0.757 CB 1.381 38 residues pruned to eliminate duplicates Z: 47 36.498 2.134 0.740 0.576 0.913 0.696 CB 1.475 47 residues pruned to eliminate duplicates Z: 36 32.046 2.159 0.691 0.604 0.914 0.629 CB 1.469 36 residues pruned to eliminate duplicates Z: 35 35.311 2.174 0.728 0.640 0.971 0.765 CB 1.457 35 residues pruned to eliminate duplicates Z: 61 41.458 2.108 0.646 0.639 0.950 0.667 CB 1.426 61 residues pruned to eliminate duplicates Z: 45 33.209 2.153 0.658 0.577 0.886 0.682 CB 1.469 45 residues pruned to eliminate duplicates Z: 63 48.210 2.106 0.750 0.678 0.968 0.694 CB 1.456 63 residues pruned to eliminate duplicates Z: 48 35.981 2.141 0.775 0.550 0.894 0.638 CB 1.473 48 residues pruned to eliminate duplicates Z: 39 30.628 2.120 0.719 0.585 0.895 0.605 CB 1.404 39 residues pruned to eliminate duplicates Z: 51 34.029 2.105 0.783 0.559 0.840 0.580 CB 1.442 51 residues pruned to eliminate duplicates Z: 60 45.476 2.126 0.794 0.662 0.949 0.695 CB 1.408 60 residues pruned to eliminate duplicates Z: 35 33.762 2.140 0.777 0.559 0.971 0.735 CB 1.481 35 residues pruned to eliminate duplicates Z: 37 35.637 2.186 0.713 0.629 0.944 0.722 CB 1.487 37 residues pruned to eliminate duplicates Z: 47 33.400 2.118 0.654 0.565 0.913 0.630 CB 1.446 47 residues pruned to eliminate duplicates Z: 62 45.241 2.101 0.822 0.651 0.918 0.623 CB 1.431 62 residues pruned to eliminate duplicates Z: 47 33.036 2.135 0.682 0.582 0.891 0.630 CB 1.407 47 residues pruned to eliminate duplicates Z: 62 45.157 2.125 0.718 0.671 0.951 0.689 CB 1.423 62 residues pruned to eliminate duplicates Z: 64 44.386 2.076 0.787 0.655 0.952 0.651 CB 1.370 64 residues pruned to eliminate duplicates Z: 47 37.016 2.145 0.728 0.629 0.913 0.696 CB 1.429 47 residues pruned to eliminate duplicates Z: 47 42.900 2.125 0.803 0.614 0.978 0.717 CB 1.514 47 residues pruned to eliminate duplicates Z: 62 46.055 2.105 0.770 0.639 0.951 0.689 CB 1.461 62 residues pruned to eliminate duplicates Z: 38 30.938 2.152 0.670 0.638 0.892 0.703 CB 1.394 38 residues pruned to eliminate duplicates Z: 35 35.535 2.193 0.768 0.656 0.941 0.765 CB 1.444 35 residues pruned to eliminate duplicates Z: 42 32.625 2.091 0.679 0.572 0.878 0.659 CB 1.543 42 residues pruned to eliminate duplicates Z: 34 37.863 2.154 0.889 0.693 0.848 0.515 CB 1.600 34 residues pruned to eliminate duplicates Z: 16 21.686 2.073 0.893 0.620 0.867 0.533 CB 1.470 16 residues pruned to eliminate duplicates Z: 70 38.023 2.106 0.653 0.551 0.913 0.667 CB 1.371 70 residues pruned to eliminate duplicates Z: 74 43.069 2.099 0.744 0.590 0.918 0.658 CB 1.377 81 residues pruned to eliminate duplicates Z: 14 13.495 1.928 0.221 0.682 0.923 0.615 CB 1.456 14 residues pruned to eliminate duplicates Z: 17 8.794 1.859 0.468 0.350 0.875 0.625 CB 1.084 17 residues pruned to eliminate duplicates Z: 15 10.461 1.925 0.566 0.399 0.857 0.643 CB 1.204 15 residues pruned to eliminate duplicates Z: 15 9.111 1.890 0.297 0.421 0.929 0.571 CB 1.162 15 residues pruned to eliminate duplicates Z: 19 9.596 1.799 0.709 0.378 0.833 0.556 CB 1.006 19 residues pruned to eliminate duplicates Z: 24 22.322 2.043 0.534 0.609 0.957 0.652 CB 1.400 24 residues pruned to eliminate duplicates Z: 15 10.049 1.981 0.607 0.300 0.929 0.571 CB 1.136 15 residues pruned to eliminate duplicates Z: 9 14.007 2.035 0.529 0.616 1.000 0.625 CB 1.426 9 residues pruned to eliminate duplicates Z: 20 9.155 1.917 0.550 0.249 0.842 0.474 CB 1.121 20 residues pruned to eliminate duplicates Z: 33 17.368 1.937 0.366 0.518 0.875 0.625 CB 1.302 33 residues pruned to eliminate duplicates Z: 22 25.085 2.080 0.574 0.683 0.952 0.762 CB 1.484 22 residues pruned to eliminate duplicates Z: 23 26.361 2.103 0.566 0.705 0.955 0.864 CB 1.484 26 residues pruned to eliminate duplicates Z: 11 19.955 2.028 0.620 0.796 0.900 0.600 CB 1.647 11 residues pruned to eliminate duplicates Z: 98 41.886 2.044 0.575 0.559 0.897 0.598 CB 1.391 92 residues pruned to eliminate duplicates Z: 15 21.613 2.008 0.556 0.881 0.929 0.571 CB 1.442 15 residues pruned to eliminate duplicates Z: 13 21.696 2.154 0.586 0.831 0.917 0.667 CB 1.503 13 residues pruned to eliminate duplicates Z: 24 18.755 1.936 0.527 0.701 0.870 0.565 CB 1.267 24 residues pruned to eliminate duplicates Z: 23 16.504 1.916 0.531 0.622 0.864 0.455 CB 1.238 23 residues pruned to eliminate duplicates Z: 31 18.395 1.902 0.599 0.557 0.867 0.567 CB 1.206 31 residues pruned to eliminate duplicates Z: 45 30.798 1.959 0.734 0.613 0.886 0.568 CB 1.385 45 residues pruned to eliminate duplicates Z: 24 24.370 1.980 0.846 0.721 0.870 0.522 CB 1.309 24 residues pruned to eliminate duplicates Z: 21 24.544 2.049 0.747 0.672 0.950 0.500 CB 1.377 21 residues pruned to eliminate duplicates Z: 26 17.171 1.971 0.697 0.614 0.760 0.520 CB 1.213 26 residues pruned to eliminate duplicates Z: 16 17.669 1.949 0.859 0.646 0.867 0.333 CB 1.267 16 residues pruned to eliminate duplicates Z: 17 17.986 1.923 0.716 0.622 0.938 0.188 CB 1.295 17 residues pruned to eliminate duplicates Z: 50 27.219 1.968 0.695 0.528 0.898 0.592 CB 1.264 50 residues pruned to eliminate duplicates Z: 30 21.182 1.938 0.504 0.610 0.931 0.690 CB 1.305 30 residues pruned to eliminate duplicates Z: 27 22.773 1.998 0.493 0.612 0.962 0.808 CB 1.400 27 residues pruned to eliminate duplicates Z: 40 30.319 2.047 0.499 0.633 0.949 0.692 CB 1.472 40 residues pruned to eliminate duplicates Z: 42 30.676 1.969 0.662 0.610 0.976 0.610 CB 1.352 42 residues pruned to eliminate duplicates Z: 40 32.436 2.043 0.690 0.636 0.949 0.590 CB 1.396 40 residues pruned to eliminate duplicates Z: 9 9.377 1.818 0.287 0.723 0.875 0.500 CA 1.324 9 residues pruned to eliminate duplicates Z: 31 20.415 1.912 0.493 0.541 0.967 0.633 CB 1.297 31 residues pruned to eliminate duplicates Z: 30 20.440 1.933 0.539 0.586 0.931 0.621 CB 1.261 30 residues pruned to eliminate duplicates Z: 26 22.115 2.015 0.564 0.629 0.880 0.640 CB 1.412 26 residues pruned to eliminate duplicates Z: 23 23.969 2.125 0.468 0.662 0.909 0.591 CB 1.551 23 residues pruned to eliminate duplicates Z: 32 17.768 1.925 0.356 0.542 0.903 0.677 CB 1.299 32 residues pruned to eliminate duplicates Z: 23 20.383 2.065 0.435 0.646 0.909 0.727 CB 1.408 23 residues pruned to eliminate duplicates Z: 20 29.806 2.181 0.584 0.761 1.000 0.895 CB 1.571 20 residues pruned to eliminate duplicates Z: 24 21.777 2.050 0.453 0.663 0.957 0.609 CB 1.371 24 residues pruned to eliminate duplicates Z: 43 25.573 1.965 0.541 0.598 0.905 0.595 CB 1.312 43 residues pruned to eliminate duplicates Z: 21 22.819 2.144 0.448 0.720 0.950 0.650 CB 1.418 21 residues pruned to eliminate duplicates Z: 23 26.371 2.107 0.723 0.666 0.909 0.591 CB 1.460 23 residues pruned to eliminate duplicates Z: 12 26.065 2.219 0.534 0.906 1.000 0.909 CB 1.642 12 residues pruned to eliminate duplicates Z: 55 29.809 2.001 0.554 0.536 0.870 0.648 CB 1.447 55 residues pruned to eliminate duplicates Z: 28 20.520 1.984 0.370 0.565 0.963 0.741 CB 1.418 28 residues pruned to eliminate duplicates Z: 9 4.213 1.728 0.240 0.218 0.750 0.375 CB 1.291 9 residues pruned to eliminate duplicates Z: 26 23.346 2.022 0.421 0.660 0.920 0.560 CB 1.522 26 residues pruned to eliminate duplicates Z: 29 21.638 1.936 0.561 0.543 0.893 0.571 CB 1.453 29 residues pruned to eliminate duplicates Z: 22 27.720 2.071 0.744 0.682 0.905 0.571 CA 1.566 22 residues pruned to eliminate duplicates Z: 24 25.167 2.084 0.595 0.626 0.913 0.783 CB 1.536 23 residues pruned to eliminate duplicates Z: 10 8.001 1.548 0.748 0.501 0.889 0.667 CA 1.108 Z: 8 3.952 1.813 0.045 0.612 0.857 0.857 CB 0.827 8 residues pruned to eliminate duplicates Z: 18 11.284 1.774 0.333 0.572 0.941 0.529 CB 1.147 22 residues pruned to eliminate duplicates Z: 9 9.215 1.474 0.891 0.804 1.000 0.500 CA 0.896 9 residues pruned to eliminate duplicates Z: 6 8.242 1.971 0.187 0.784 1.000 0.200 CB 1.228 6 residues pruned to eliminate duplicates Z: 23 9.526 1.717 0.308 0.513 0.864 0.409 CB 1.033 23 residues pruned to eliminate duplicates Z: 21 9.693 1.728 0.167 0.492 0.850 0.550 CB 1.275 21 residues pruned to eliminate duplicates Z: 19 11.515 1.779 0.326 0.534 0.944 0.556 CB 1.178 19 residues pruned to eliminate duplicates Z: 20 11.131 1.792 0.243 0.518 0.947 0.368 CB 1.189 20 residues pruned to eliminate duplicates Z: 19 10.845 1.775 0.414 0.532 0.889 0.500 CB 1.111 19 residues pruned to eliminate duplicates Z: 23 10.784 1.698 0.334 0.504 0.864 0.545 CB 1.170 22 residues pruned to eliminate duplicates Z: 8 10.375 1.768 0.218 0.853 1.000 0.714 CB 1.346 8 residues pruned to eliminate duplicates Z: 20 11.163 1.786 0.340 0.491 0.895 0.579 CB 1.207 20 residues pruned to eliminate duplicates Z: 17 11.827 1.777 0.219 0.588 1.000 0.688 CB 1.255 17 residues pruned to eliminate duplicates Z: 13 6.910 1.696 0.391 0.407 0.833 0.417 CB 1.118 13 residues pruned to eliminate duplicates Z: 29 18.239 1.759 0.505 0.575 0.964 0.679 CB 1.256 29 residues pruned to eliminate duplicates Z: 6 2.200 1.213 0.694 0.319 0.800 0.000 O 0.731 6 residues pruned to eliminate duplicates Z: 35 18.312 1.782 0.425 0.623 0.912 0.618 CB 1.208 35 residues pruned to eliminate duplicates Z: 25 7.473 1.670 0.483 0.351 0.792 0.375 CB 0.914 25 residues pruned to eliminate duplicates Z: 39 18.877 1.773 0.361 0.572 0.974 0.553 CB 1.216 39 residues pruned to eliminate duplicates Z: 38 16.915 1.730 0.445 0.531 0.919 0.595 CB 1.174 38 residues pruned to eliminate duplicates Z: 9 3.044 1.749 0.029 0.399 0.875 0.375 CB 0.760 9 residues pruned to eliminate duplicates Z: 26 16.452 1.838 0.458 0.563 1.000 0.680 CB 1.156 26 residues pruned to eliminate duplicates Z: 27 13.813 1.833 0.353 0.545 0.923 0.577 CB 1.133 27 residues pruned to eliminate duplicates Z: 6 3.146 1.574 0.556 0.256 0.800 0.400 CB 0.949 6 residues pruned to eliminate duplicates Z: 16 15.053 1.886 0.512 0.593 0.933 0.667 CB 1.336 16 residues pruned to eliminate duplicates Z: 27 11.766 1.759 0.380 0.533 0.885 0.731 CB 1.040 27 residues pruned to eliminate duplicates Z: 17 13.447 1.791 0.362 0.569 0.875 0.625 CB 1.474 17 residues pruned to eliminate duplicates Z: 10 8.853 1.787 0.504 0.490 0.889 0.667 CB 1.248 10 residues pruned to eliminate duplicates Z: 15 13.198 1.805 0.477 0.619 0.929 0.714 CB 1.274 15 residues pruned to eliminate duplicates Z: 15 14.566 1.849 0.400 0.614 0.929 0.714 CB 1.454 15 residues pruned to eliminate duplicates Z: 9 12.609 1.864 0.331 0.641 1.000 0.875 CB 1.574 9 residues pruned to eliminate duplicates Z: 26 19.831 1.777 0.625 0.613 0.960 0.760 CB 1.285 26 residues pruned to eliminate duplicates Z: 23 19.836 1.788 0.654 0.679 0.955 0.545 CB 1.271 23 residues pruned to eliminate duplicates Z: 34 18.208 1.815 0.493 0.633 0.970 0.788 CB 1.064 34 residues pruned to eliminate duplicates Z: 23 20.591 1.813 0.663 0.695 0.955 0.636 CB 1.276 23 residues pruned to eliminate duplicates Z: 35 17.926 1.775 0.587 0.553 0.853 0.559 CB 1.215 35 residues pruned to eliminate duplicates Z: 23 23.735 1.841 0.897 0.686 0.955 0.636 CB 1.280 23 residues pruned to eliminate duplicates Z: 35 20.812 1.808 0.585 0.610 0.971 0.735 CB 1.156 34 residues pruned to eliminate duplicates Z: 18 25.794 1.845 0.938 0.896 0.941 0.765 CB 1.332 19 residues pruned to eliminate duplicates Z: 18 26.842 1.844 0.842 0.918 1.000 0.824 CB 1.352 18 residues pruned to eliminate duplicates Z: 17 23.331 1.769 0.843 0.892 1.000 0.812 CB 1.285 17 residues pruned to eliminate duplicates Z: 18 25.651 1.844 0.792 0.935 1.000 1.000 CB 1.312 18 residues pruned to eliminate duplicates Z: 29 20.642 1.788 0.644 0.666 0.964 0.643 CB 1.180 23 residues pruned to eliminate duplicates Z: 6 3.862 1.539 0.306 0.360 1.000 0.800 CB 0.999 6 residues pruned to eliminate duplicates Z: 23 31.002 2.153 0.896 0.617 1.000 0.773 CB 1.451 24 residues pruned to eliminate duplicates Z: 7 5.748 1.778 0.471 0.522 0.833 0.667 CA 1.053 7 residues pruned to eliminate duplicates Z: 26 24.049 2.049 0.702 0.591 1.000 0.720 CB 1.265 26 residues pruned to eliminate duplicates Z: 26 26.523 2.073 0.947 0.576 0.960 0.640 CB 1.272 26 residues pruned to eliminate duplicates Z: 31 20.068 1.992 0.750 0.517 0.900 0.667 CB 1.148 31 residues pruned to eliminate duplicates Z: 25 28.773 2.123 0.972 0.618 0.958 0.708 CB 1.309 24 residues pruned to eliminate duplicates Z: 16 19.164 2.131 0.582 0.761 0.933 0.733 CB 1.247 16 residues pruned to eliminate duplicates Z: 26 26.244 2.043 0.938 0.594 0.920 0.640 CB 1.318 26 residues pruned to eliminate duplicates Z: 28 26.381 2.042 0.952 0.588 0.963 0.741 CB 1.216 28 residues pruned to eliminate duplicates Z: 25 27.029 2.079 0.886 0.627 0.958 0.708 CB 1.303 25 residues pruned to eliminate duplicates Z: 25 27.226 2.090 0.908 0.645 1.000 0.708 CB 1.217 25 residues pruned to eliminate duplicates Z: 24 28.126 2.165 1.035 0.594 0.957 0.609 CB 1.273 24 residues pruned to eliminate duplicates Z: 29 20.055 1.992 0.892 0.575 0.893 0.536 CB 1.048 29 residues pruned to eliminate duplicates Z: 26 22.063 2.017 0.938 0.597 0.960 0.600 CB 1.072 26 residues pruned to eliminate duplicates Z: 29 25.305 2.032 0.913 0.582 0.964 0.464 CB 1.179 29 residues pruned to eliminate duplicates Z: 25 27.725 2.114 0.972 0.630 0.958 0.667 CB 1.253 25 residues pruned to eliminate duplicates Z: 24 27.072 2.154 0.983 0.582 0.957 0.652 CB 1.277 24 residues pruned to eliminate duplicates Z: 26 25.899 2.087 1.013 0.591 0.920 0.720 CB 1.228 26 residues pruned to eliminate duplicates Z: 25 31.294 2.146 1.054 0.639 1.000 0.792 CB 1.272 25 residues pruned to eliminate duplicates Z: 17 23.108 1.904 0.934 0.888 0.938 0.875 CB 1.206 17 residues pruned to eliminate duplicates Z: 33 22.502 1.938 0.615 0.524 0.906 0.688 CB 1.369 42 residues pruned to eliminate duplicates Z: 6 6.553 1.941 0.640 0.521 0.800 0.800 CB 1.127 6 residues pruned to eliminate duplicates Z: 25 24.950 2.036 0.744 0.646 0.875 0.625 CB 1.431 25 residues pruned to eliminate duplicates Z: 25 26.608 2.036 0.685 0.630 0.958 0.625 CB 1.462 25 residues pruned to eliminate duplicates Z: 25 25.904 2.040 0.688 0.598 0.958 0.583 CB 1.460 25 residues pruned to eliminate duplicates Z: 16 9.994 1.923 0.415 0.296 0.867 0.600 CB 1.375 16 residues pruned to eliminate duplicates Z: 27 25.868 2.003 0.570 0.622 0.962 0.692 CB 1.496 27 residues pruned to eliminate duplicates Z: 24 29.908 2.119 0.734 0.673 0.957 0.739 CB 1.512 24 residues pruned to eliminate duplicates Z: 25 24.732 2.046 0.536 0.653 0.958 0.625 CB 1.453 25 residues pruned to eliminate duplicates Z: 25 27.560 2.025 0.710 0.662 0.917 0.667 CB 1.525 25 residues pruned to eliminate duplicates Z: 26 30.251 2.026 0.807 0.611 0.960 0.640 CB 1.549 31 residues pruned to eliminate duplicates Z: 15 34.432 2.172 0.815 0.899 1.000 1.000 CB 1.669 15 residues pruned to eliminate duplicates Z: 24 30.904 2.125 0.751 0.679 0.957 0.609 CB 1.535 24 residues pruned to eliminate duplicates Z: 23 29.558 2.085 0.825 0.682 0.955 0.727 CB 1.468 23 residues pruned to eliminate duplicates Z: 43 33.258 1.972 0.811 0.635 0.952 0.667 CB 1.329 68 residues pruned to eliminate duplicates Z: 37 21.666 1.923 0.711 0.511 0.917 0.583 CB 1.184 5 residues pruned to eliminate duplicates Z: 15 37.744 2.162 1.153 0.937 1.000 0.857 CB 1.508 39 residues pruned to eliminate duplicates Z: 15 35.569 2.156 1.045 0.931 1.000 0.786 CB 1.506 15 residues pruned to eliminate duplicates Z: 23 35.786 2.138 0.940 0.729 1.000 0.818 CB 1.496 15 residues pruned to eliminate duplicates Z: 6 2.867 1.505 0.153 0.364 0.800 0.200 N 1.069 5 residues pruned to eliminate duplicates Z: 20 22.348 1.853 0.612 0.882 0.947 0.895 CB 1.312 20 residues pruned to eliminate duplicates Z: 21 17.326 1.772 0.574 0.646 0.900 0.700 CB 1.348 21 residues pruned to eliminate duplicates Z: 25 22.733 1.889 0.540 0.742 0.875 0.792 CB 1.467 25 residues pruned to eliminate duplicates Z: 17 24.881 1.884 0.609 0.892 1.000 0.750 CB 1.475 17 residues pruned to eliminate duplicates Z: 27 21.114 1.816 0.554 0.718 0.846 0.615 CB 1.424 27 residues pruned to eliminate duplicates Z: 52 23.812 1.824 0.503 0.599 0.902 0.569 CB 1.227 50 residues pruned to eliminate duplicates Z: 17 21.043 1.801 0.723 0.868 1.000 0.625 CB 1.239 17 residues pruned to eliminate duplicates Z: 18 24.446 1.881 0.863 0.871 0.882 0.647 CB 1.398 18 residues pruned to eliminate duplicates Z: 17 26.948 1.952 0.895 0.864 0.875 0.812 CB 1.526 17 residues pruned to eliminate duplicates Z: 31 18.088 1.824 0.673 0.650 0.833 0.533 CB 1.129 31 residues pruned to eliminate duplicates Z: 21 26.166 1.857 0.862 0.832 1.000 0.700 CB 1.271 25 residues pruned to eliminate duplicates Z: 15 27.890 1.897 0.894 0.933 1.000 0.786 CA 1.448 15 residues pruned to eliminate duplicates Z: 15 15.106 1.910 0.806 0.681 0.786 0.643 CB 1.261 15 residues pruned to eliminate duplicates Z: 12 19.990 1.932 0.780 0.885 0.909 0.909 CB 1.393 12 residues pruned to eliminate duplicates Z: 20 19.039 1.847 0.759 0.710 0.842 0.684 CB 1.319 20 residues pruned to eliminate duplicates Z: 19 24.237 1.867 0.984 0.789 1.000 0.722 CB 1.197 19 residues pruned to eliminate duplicates Z: 14 18.503 1.875 0.824 0.762 0.923 0.769 CB 1.288 14 residues pruned to eliminate duplicates Z: 29 20.331 1.855 0.810 0.606 0.857 0.536 CB 1.208 29 residues pruned to eliminate duplicates Z: 20 23.185 1.827 1.030 0.775 0.947 0.684 CB 1.187 20 residues pruned to eliminate duplicates Z: 32 22.579 1.820 0.779 0.646 0.839 0.452 CB 1.303 32 residues pruned to eliminate duplicates 289 residues left after pruning, divided into chains as follows: A: 16 B: 6 C: 115 D: 47 E: 23 F: 64 G: 18 CC for partial structure against native data = 42.61 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.571, Connect. = 0.708 for dens.mod. cycle 1 = 0.300, Contrast = 0.660, Connect. = 0.736 for dens.mod. cycle 2 = 0.300, Contrast = 0.787, Connect. = 0.764 for dens.mod. cycle 3 = 0.300, Contrast = 0.804, Connect. = 0.765 for dens.mod. cycle 4 = 0.300, Contrast = 0.820, Connect. = 0.766 for dens.mod. cycle 5 = 0.300, Contrast = 0.824, Connect. = 0.767 for dens.mod. cycle 6 = 0.300, Contrast = 0.830, Connect. = 0.769 for dens.mod. cycle 7 = 0.300, Contrast = 0.830, Connect. = 0.770 for dens.mod. cycle 8 = 0.300, Contrast = 0.833, Connect. = 0.771 for dens.mod. cycle 9 = 0.300, Contrast = 0.832, Connect. = 0.771 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1138 peaks > 0.5 sigma used to seed fragment search Space for about 495 unique residues taking solvent into account 291 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 36.095 2.177 0.818 0.916 1.000 0.929 CA 1.721 B: 15 36.728 2.193 0.908 0.926 0.929 0.929 CB 1.772 15 residues pruned to eliminate duplicates C: 15 49.022 2.229 1.305 0.922 1.000 1.000 CB 1.793 15 residues pruned to eliminate duplicates D: 15 27.395 2.138 0.656 0.911 1.000 1.000 CB 1.466 E: 16 32.380 2.112 0.746 0.890 1.000 0.867 CB 1.631 16 residues pruned to eliminate duplicates F: 15 45.297 2.215 1.393 0.914 0.929 0.857 CB 1.739 15 residues pruned to eliminate duplicates G: 25 25.620 2.082 0.665 0.634 1.000 0.875 CB 1.330 H: 15 48.299 2.232 1.360 0.913 1.000 0.929 CB 1.734 15 residues pruned to eliminate duplicates I: 15 22.609 2.020 0.658 0.923 1.000 0.929 CB 1.268 J: 14 21.433 1.992 0.705 0.865 1.000 0.692 CB 1.282 14 residues pruned to eliminate duplicates K: 13 21.558 2.005 0.365 0.917 1.000 0.833 CA 1.605 L: 16 27.497 2.064 0.680 0.883 1.000 0.933 CB 1.480 16 residues pruned to eliminate duplicates M: 10 11.917 2.164 0.719 0.324 0.889 0.667 CB 1.458 10 residues pruned to eliminate duplicates N: 16 27.219 1.930 0.818 0.913 1.000 0.600 CB 1.418 O: 15 25.412 2.022 1.071 0.883 1.000 0.714 CB 1.172 15 residues pruned to eliminate duplicates P: 16 21.670 1.969 0.911 0.864 1.000 0.733 CB 1.090 16 residues pruned to eliminate duplicates Q: 14 23.468 2.036 0.548 0.924 1.000 1.000 CB 1.450 14 residues pruned to eliminate duplicates R: 18 22.238 1.823 0.844 0.887 0.882 0.588 CB 1.311 16 residues pruned to eliminate duplicates S: 15 15.395 1.832 0.560 0.863 1.000 0.857 CB 1.056 T: 16 24.167 1.984 0.708 0.896 0.933 0.800 CB 1.413 16 residues pruned to eliminate duplicates U: 16 18.353 1.939 0.631 0.574 1.000 0.533 CB 1.396 V: 13 29.282 2.166 1.090 0.910 1.000 0.833 CB 1.324 13 residues pruned to eliminate duplicates W: 12 24.777 2.116 0.606 0.914 1.000 0.909 CB 1.556 13 residues pruned to eliminate duplicates X: 18 22.645 2.029 0.755 0.668 0.882 0.706 CB 1.497 Y: 20 29.582 1.881 0.904 0.908 0.947 0.842 CB 1.420 Z: 11 25.844 2.185 0.644 0.929 1.000 0.900 CB 1.592 11 residues pruned to eliminate duplicates Z: 16 19.408 1.711 0.903 0.828 0.933 0.667 CB 1.242 15 residues pruned to eliminate duplicates Z: 15 27.226 2.125 0.581 0.920 1.000 0.929 CB 1.525 15 residues pruned to eliminate duplicates Z: 13 22.870 2.008 0.645 0.911 1.000 0.583 CB 1.417 12 residues pruned to eliminate duplicates Z: 12 23.749 1.912 0.843 0.852 1.000 0.818 CA 1.503 12 residues pruned to eliminate duplicates Z: 14 13.485 1.974 0.491 0.607 0.846 0.615 CB 1.356 14 residues pruned to eliminate duplicates Z: 13 19.449 1.985 0.508 0.904 1.000 0.917 CB 1.336 13 residues pruned to eliminate duplicates Z: 15 16.078 1.782 0.499 0.867 1.000 0.857 CB 1.177 15 residues pruned to eliminate duplicates Z: 17 19.651 1.865 0.551 0.888 1.000 0.875 CB 1.224 17 residues pruned to eliminate duplicates Z: 16 23.218 1.923 0.707 0.910 1.000 0.867 CB 1.296 16 residues pruned to eliminate duplicates Z: 19 29.183 1.845 1.015 0.903 1.000 0.556 CB 1.319 19 residues pruned to eliminate duplicates Z: 61 42.013 2.087 0.810 0.608 0.933 0.617 CB 1.389 50 residues pruned to eliminate duplicates Z: 16 24.445 1.979 0.691 0.914 0.933 0.733 CB 1.429 15 residues pruned to eliminate duplicates Z: 15 23.069 1.956 0.771 0.843 0.929 0.786 CB 1.428 15 residues pruned to eliminate duplicates Z: 21 12.040 1.791 0.429 0.496 0.850 0.650 CB 1.243 17 residues pruned to eliminate duplicates Z: 13 20.126 2.017 0.950 0.907 1.000 0.750 CB 1.050 13 residues pruned to eliminate duplicates Z: 6 7.949 1.872 0.476 0.800 0.800 0.400 CB 1.237 6 residues pruned to eliminate duplicates Z: 13 21.493 2.020 0.660 0.879 1.000 0.833 CB 1.342 13 residues pruned to eliminate duplicates Z: 13 22.539 1.823 0.675 0.897 1.000 0.917 CA 1.525 12 residues pruned to eliminate duplicates Z: 18 13.306 1.910 0.533 0.416 0.882 0.647 CB 1.363 18 residues pruned to eliminate duplicates Z: 20 29.319 1.895 0.852 0.916 1.000 0.789 CB 1.353 20 residues pruned to eliminate duplicates Z: 16 26.962 2.088 0.606 0.890 1.000 0.867 CA 1.494 16 residues pruned to eliminate duplicates Z: 17 5.466 1.713 0.203 0.302 0.750 0.312 CB 1.102 Z: 13 24.039 2.024 0.996 0.920 1.000 0.833 CB 1.210 13 residues pruned to eliminate duplicates Z: 12 10.527 1.941 0.498 0.424 0.909 0.455 CB 1.299 12 residues pruned to eliminate duplicates Z: 15 35.461 2.235 0.710 0.918 1.000 1.000 CB 1.748 15 residues pruned to eliminate duplicates Z: 8 7.257 1.779 1.128 0.815 0.857 0.857 CB 0.643 8 residues pruned to eliminate duplicates Z: 15 42.648 2.262 1.006 0.926 1.000 0.929 CB 1.761 15 residues pruned to eliminate duplicates Z: 9 11.526 1.786 0.682 0.455 1.000 0.625 CB 1.420 17 residues pruned to eliminate duplicates Z: 48 29.140 2.109 0.591 0.529 0.894 0.660 CB 1.378 48 residues pruned to eliminate duplicates Z: 16 21.153 2.036 0.476 0.866 0.933 0.733 CB 1.426 16 residues pruned to eliminate duplicates Z: 13 25.254 1.822 0.872 0.899 1.000 0.667 CA 1.528 13 residues pruned to eliminate duplicates Z: 15 32.591 2.187 0.705 0.915 1.000 1.000 CA 1.650 15 residues pruned to eliminate duplicates Z: 13 25.137 2.028 1.081 0.916 1.000 0.583 CB 1.214 13 residues pruned to eliminate duplicates Z: 10 11.004 2.101 0.485 0.893 0.667 0.333 CB 1.266 10 residues pruned to eliminate duplicates Z: 18 23.679 1.849 0.654 0.897 1.000 0.765 CB 1.344 18 residues pruned to eliminate duplicates Z: 12 9.994 1.871 0.530 0.456 0.909 0.545 CB 1.211 10 residues pruned to eliminate duplicates Z: 13 20.214 2.020 0.410 0.915 1.000 0.917 CB 1.449 13 residues pruned to eliminate duplicates Z: 8 10.602 1.719 0.164 0.835 1.000 0.714 CA 1.501 Z: 13 17.540 1.969 0.209 0.912 1.000 0.917 CB 1.507 13 residues pruned to eliminate duplicates Z: 61 28.121 1.923 0.719 0.503 0.883 0.450 CB 1.240 44 residues pruned to eliminate duplicates Z: 12 19.042 1.983 0.614 0.838 0.909 0.727 CB 1.475 12 residues pruned to eliminate duplicates Z: 6 8.030 1.791 0.001 0.841 1.000 0.800 CB 1.494 6 residues pruned to eliminate duplicates Z: 15 13.888 1.804 0.690 0.570 0.929 0.429 CB 1.225 15 residues pruned to eliminate duplicates Z: 17 26.017 1.933 0.646 0.928 0.938 0.938 CB 1.527 17 residues pruned to eliminate duplicates Z: 16 18.838 2.036 0.610 0.911 1.000 0.867 CB 1.052 16 residues pruned to eliminate duplicates Z: 16 19.686 2.009 0.463 0.918 1.000 0.867 CB 1.219 16 residues pruned to eliminate duplicates Z: 20 11.747 1.761 0.582 0.455 0.895 0.579 CB 1.132 20 residues pruned to eliminate duplicates Z: 12 16.443 1.838 0.782 0.808 1.000 0.636 CB 1.157 12 residues pruned to eliminate duplicates Z: 12 19.678 2.046 0.373 0.881 1.000 0.636 CB 1.530 12 residues pruned to eliminate duplicates Z: 20 30.204 1.876 1.086 0.910 0.895 0.632 CB 1.404 20 residues pruned to eliminate duplicates Z: 24 27.492 2.065 0.641 0.683 0.957 0.783 CB 1.495 15 residues pruned to eliminate duplicates Z: 36 34.984 2.169 0.690 0.665 0.914 0.743 CB 1.515 37 residues pruned to eliminate duplicates Z: 58 44.717 2.139 0.845 0.627 0.947 0.667 CB 1.406 61 residues pruned to eliminate duplicates Z: 9 4.696 1.401 0.620 0.488 0.875 0.500 CB 0.846 9 residues pruned to eliminate duplicates Z: 17 23.115 1.844 0.588 0.884 1.000 0.875 CB 1.426 Z: 19 23.360 1.896 0.893 0.930 0.944 0.667 CB 1.135 19 residues pruned to eliminate duplicates Z: 15 18.371 1.913 0.833 0.609 0.929 0.500 CB 1.360 15 residues pruned to eliminate duplicates Z: 14 29.256 2.102 1.015 0.935 1.000 0.769 CB 1.336 16 residues pruned to eliminate duplicates Z: 19 22.185 1.743 0.519 0.941 1.000 0.833 CB 1.371 18 residues pruned to eliminate duplicates Z: 16 21.841 1.983 0.811 0.889 1.000 0.800 CB 1.131 16 residues pruned to eliminate duplicates Z: 18 22.996 1.838 0.558 0.913 1.000 0.941 CB 1.378 17 residues pruned to eliminate duplicates Z: 15 39.213 2.255 0.968 0.904 1.000 0.929 CA 1.682 15 residues pruned to eliminate duplicates Z: 18 25.930 1.852 0.874 0.936 1.000 0.824 CB 1.262 18 residues pruned to eliminate duplicates Z: 15 36.547 2.189 1.205 0.908 0.857 0.786 CB 1.677 15 residues pruned to eliminate duplicates Z: 9 7.292 1.868 0.395 0.690 0.625 0.375 CA 1.331 9 residues pruned to eliminate duplicates Z: 8 15.402 1.949 0.664 0.871 1.000 0.714 CA 1.310 8 residues pruned to eliminate duplicates Z: 12 19.494 1.896 0.505 0.888 0.909 0.818 CB 1.632 8 residues pruned to eliminate duplicates Z: 15 37.310 2.166 1.048 0.880 0.929 0.786 CB 1.755 15 residues pruned to eliminate duplicates Z: 17 26.591 1.921 0.730 0.888 1.000 0.812 CB 1.441 17 residues pruned to eliminate duplicates Z: 8 2.347 1.694 0.242 0.227 1.000 0.571 CB 0.580 8 residues pruned to eliminate duplicates Z: 17 19.221 1.855 0.239 0.922 1.000 1.000 CB 1.472 17 residues pruned to eliminate duplicates Z: 13 13.155 1.808 0.258 0.868 1.000 0.917 CB 1.221 13 residues pruned to eliminate duplicates Z: 16 16.530 1.892 0.256 0.839 1.000 0.867 CB 1.341 16 residues pruned to eliminate duplicates Z: 60 46.133 2.100 0.891 0.677 0.966 0.678 CB 1.330 60 residues pruned to eliminate duplicates Z: 18 20.561 1.759 0.524 0.929 1.000 0.882 CB 1.301 18 residues pruned to eliminate duplicates Z: 12 10.602 1.941 0.466 0.545 0.909 0.545 CB 1.182 12 residues pruned to eliminate duplicates Z: 35 35.504 2.186 0.872 0.639 0.882 0.735 CB 1.481 35 residues pruned to eliminate duplicates Z: 18 19.628 1.805 0.517 0.889 1.000 0.941 CB 1.252 18 residues pruned to eliminate duplicates Z: 15 21.154 1.956 0.457 0.915 1.000 0.857 CB 1.402 15 residues pruned to eliminate duplicates Z: 9 16.785 1.988 0.686 0.873 1.000 0.750 CB 1.290 9 residues pruned to eliminate duplicates Z: 14 27.522 2.172 0.958 0.897 1.000 0.846 CB 1.284 14 residues pruned to eliminate duplicates Z: 18 22.362 1.773 0.785 0.875 1.000 0.588 CB 1.246 18 residues pruned to eliminate duplicates Z: 6 4.069 1.547 0.796 0.511 0.800 0.600 CB 0.810 Z: 17 24.253 1.951 0.750 0.886 0.938 0.875 CB 1.366 17 residues pruned to eliminate duplicates Z: 14 17.853 1.974 0.881 0.891 1.000 0.538 CB 0.959 14 residues pruned to eliminate duplicates Z: 16 29.221 1.951 1.246 0.923 0.933 0.533 CB 1.296 15 residues pruned to eliminate duplicates Z: 13 16.655 1.993 0.646 0.591 0.917 0.500 CB 1.465 13 residues pruned to eliminate duplicates Z: 17 22.887 1.894 0.776 0.879 1.000 0.625 CB 1.234 17 residues pruned to eliminate duplicates Z: 14 7.280 1.608 0.342 0.506 0.846 0.615 CB 1.099 11 residues pruned to eliminate duplicates Z: 25 24.212 2.010 0.551 0.649 0.875 0.750 CB 1.576 25 residues pruned to eliminate duplicates Z: 7 6.016 1.646 0.500 0.604 0.833 0.500 O 1.081 7 residues pruned to eliminate duplicates Z: 10 12.775 1.773 0.331 0.681 1.000 0.889 N 1.527 8 residues pruned to eliminate duplicates Z: 62 49.952 2.140 0.855 0.650 0.967 0.721 CB 1.449 63 residues pruned to eliminate duplicates Z: 8 7.096 1.732 0.469 0.738 0.857 0.429 CB 0.994 8 residues pruned to eliminate duplicates Z: 36 37.248 2.148 0.844 0.663 0.943 0.714 CB 1.450 36 residues pruned to eliminate duplicates Z: 11 3.234 1.563 0.571 0.152 0.700 0.400 N 0.912 Z: 19 21.380 1.815 0.379 0.914 1.000 0.833 CB 1.423 19 residues pruned to eliminate duplicates Z: 17 12.759 1.867 0.544 0.471 0.812 0.562 CB 1.403 17 residues pruned to eliminate duplicates Z: 27 22.272 2.098 0.617 0.612 0.962 0.692 CB 1.205 25 residues pruned to eliminate duplicates Z: 13 8.774 1.773 0.485 0.433 0.750 0.583 CB 1.375 9 residues pruned to eliminate duplicates Z: 17 23.920 1.869 0.858 0.868 0.938 0.625 CB 1.343 17 residues pruned to eliminate duplicates Z: 18 19.945 1.823 0.385 0.914 1.000 0.882 CB 1.355 18 residues pruned to eliminate duplicates Z: 47 27.343 1.976 0.609 0.533 0.978 0.630 CB 1.256 38 residues pruned to eliminate duplicates Z: 12 13.026 1.685 0.317 0.865 1.000 0.727 O 1.297 12 residues pruned to eliminate duplicates Z: 16 21.459 1.823 0.599 0.874 1.000 0.800 CB 1.384 16 residues pruned to eliminate duplicates Z: 15 20.884 1.996 0.701 0.625 1.000 0.714 CB 1.461 16 residues pruned to eliminate duplicates Z: 11 12.340 1.909 0.602 0.461 1.000 0.600 CB 1.328 10 residues pruned to eliminate duplicates Z: 7 2.772 1.694 0.498 0.364 0.667 0.500 CB 0.774 Z: 10 10.862 1.910 0.416 0.692 0.889 0.444 CB 1.263 10 residues pruned to eliminate duplicates Z: 15 25.421 2.036 0.678 0.910 0.929 0.929 CB 1.519 15 residues pruned to eliminate duplicates Z: 16 24.718 2.011 0.769 0.882 1.000 0.667 CB 1.298 16 residues pruned to eliminate duplicates Z: 26 21.786 1.996 0.502 0.619 1.000 0.760 CB 1.299 26 residues pruned to eliminate duplicates Z: 11 7.901 1.807 0.446 0.651 0.700 0.500 CB 1.187 11 residues pruned to eliminate duplicates Z: 15 16.263 1.826 0.411 0.876 0.929 0.857 CB 1.320 15 residues pruned to eliminate duplicates Z: 10 18.369 2.037 0.427 0.923 1.000 1.000 CB 1.480 10 residues pruned to eliminate duplicates Z: 6 6.907 1.884 0.004 0.790 1.000 0.800 CB 1.265 6 residues pruned to eliminate duplicates Z: 16 19.178 1.889 0.720 0.895 0.867 0.867 CB 1.260 16 residues pruned to eliminate duplicates Z: 15 9.021 1.832 0.368 0.409 0.857 0.786 CB 1.236 12 residues pruned to eliminate duplicates Z: 13 14.555 1.907 0.561 0.875 0.917 0.833 CB 1.120 13 residues pruned to eliminate duplicates Z: 12 15.329 1.899 0.312 0.818 1.000 0.727 CB 1.407 12 residues pruned to eliminate duplicates Z: 24 33.232 1.980 0.831 0.799 1.000 0.348 CB 1.471 24 residues pruned to eliminate duplicates Z: 9 9.966 1.815 0.486 0.715 0.875 0.625 CB 1.228 9 residues pruned to eliminate duplicates Z: 12 19.510 1.911 0.708 0.898 0.909 0.727 CB 1.417 12 residues pruned to eliminate duplicates Z: 8 13.494 2.004 0.352 0.878 1.000 0.857 CA 1.366 8 residues pruned to eliminate duplicates Z: 20 15.043 1.871 0.752 0.568 0.895 0.684 CB 1.102 20 residues pruned to eliminate duplicates Z: 33 19.867 1.931 0.640 0.536 0.875 0.688 CB 1.224 33 residues pruned to eliminate duplicates Z: 18 18.078 1.803 0.609 0.871 0.882 0.647 CB 1.250 18 residues pruned to eliminate duplicates Z: 7 17.009 2.010 0.694 0.896 1.000 1.000 CA 1.461 14 residues pruned to eliminate duplicates Z: 11 17.156 1.979 0.541 0.815 0.900 0.800 CB 1.504 11 residues pruned to eliminate duplicates Z: 21 23.701 1.766 1.056 0.864 0.900 0.600 CB 1.189 21 residues pruned to eliminate duplicates Z: 12 6.882 1.748 0.429 0.541 0.818 0.545 CB 0.976 12 residues pruned to eliminate duplicates Z: 18 16.604 1.699 0.410 0.845 0.941 0.706 O 1.328 18 residues pruned to eliminate duplicates Z: 17 21.627 1.860 0.478 0.876 1.000 0.562 CB 1.429 17 residues pruned to eliminate duplicates Z: 20 13.099 1.832 0.323 0.527 0.895 0.632 CB 1.349 20 residues pruned to eliminate duplicates Z: 9 3.933 1.560 0.279 0.353 1.000 0.500 CB 0.817 Z: 9 9.514 1.594 0.240 0.713 1.000 0.625 C 1.403 9 residues pruned to eliminate duplicates Z: 30 16.081 1.874 0.554 0.484 0.862 0.586 CB 1.208 30 residues pruned to eliminate duplicates Z: 13 6.035 1.788 0.918 0.262 0.750 0.583 CB 0.889 13 residues pruned to eliminate duplicates Z: 14 31.584 2.232 0.599 0.926 1.000 0.923 CB 1.721 14 residues pruned to eliminate duplicates Z: 6 4.936 1.648 0.762 0.598 0.800 0.800 CB 0.865 Z: 14 22.647 2.026 0.658 0.916 1.000 0.923 CB 1.321 14 residues pruned to eliminate duplicates Z: 6 4.840 1.781 0.220 0.444 0.800 0.600 CB 1.320 7 residues pruned to eliminate duplicates Z: 19 6.123 1.689 0.472 0.247 0.778 0.444 CB 1.000 Z: 14 34.137 2.112 1.304 0.942 1.000 0.538 CB 1.349 14 residues pruned to eliminate duplicates Z: 22 10.051 1.754 0.233 0.481 0.905 0.524 CB 1.142 22 residues pruned to eliminate duplicates Z: 11 12.575 1.941 0.507 0.801 1.000 0.800 CB 1.045 22 residues pruned to eliminate duplicates Z: 14 31.682 2.141 1.087 0.880 1.000 0.615 CB 1.426 14 residues pruned to eliminate duplicates Z: 8 3.828 1.376 0.114 0.462 1.000 0.429 N 0.981 Z: 10 5.300 1.649 0.387 0.354 0.778 0.667 CB 1.164 7 residues pruned to eliminate duplicates Z: 10 14.773 1.706 0.808 0.859 0.889 0.778 CB 1.322 10 residues pruned to eliminate duplicates Z: 14 14.644 2.013 0.588 0.481 0.923 0.615 CB 1.403 14 residues pruned to eliminate duplicates Z: 21 14.198 1.825 0.588 0.469 0.900 0.550 CB 1.256 21 residues pruned to eliminate duplicates Z: 17 26.612 1.891 0.890 0.921 1.000 0.875 CB 1.311 17 residues pruned to eliminate duplicates Z: 20 22.931 1.735 0.866 0.844 0.947 0.579 CB 1.276 20 residues pruned to eliminate duplicates Z: 7 5.135 1.898 -0.175 0.610 0.833 0.667 CB 1.448 7 residues pruned to eliminate duplicates Z: 19 14.653 1.817 0.199 0.937 1.000 1.000 CB 1.103 19 residues pruned to eliminate duplicates Z: 10 7.151 1.872 0.524 0.368 0.778 0.667 CB 1.237 10 residues pruned to eliminate duplicates Z: 29 21.056 1.927 0.558 0.622 0.893 0.679 CB 1.324 29 residues pruned to eliminate duplicates Z: 8 4.227 1.422 0.443 0.437 0.857 0.429 N 0.969 Z: 19 20.282 1.797 0.595 0.855 0.889 0.889 CB 1.384 19 residues pruned to eliminate duplicates Z: 6 4.268 1.900 0.009 0.711 0.800 0.600 CB 1.027 6 residues pruned to eliminate duplicates Z: 10 3.765 1.392 0.328 0.354 0.778 0.556 O 1.022 Z: 7 6.768 1.672 -0.026 0.845 1.000 0.667 N 1.261 7 residues pruned to eliminate duplicates Z: 15 31.530 2.188 0.877 0.882 1.000 0.786 CB 1.484 15 residues pruned to eliminate duplicates Z: 15 28.201 2.110 0.753 0.893 1.000 0.857 CB 1.462 15 residues pruned to eliminate duplicates Z: 15 32.721 2.123 1.032 0.884 1.000 0.929 CB 1.465 15 residues pruned to eliminate duplicates Z: 32 20.858 1.981 0.735 0.474 0.903 0.710 CB 1.239 43 residues pruned to eliminate duplicates Z: 6 6.479 1.325 0.819 0.773 1.000 0.800 N 0.944 Z: 11 17.059 1.886 0.743 0.905 0.900 0.400 CB 1.297 11 residues pruned to eliminate duplicates Z: 6 2.067 1.787 0.405 0.316 0.800 0.600 CB 0.564 Z: 12 18.261 1.954 0.902 0.571 0.909 0.545 N 1.521 12 residues pruned to eliminate duplicates Z: 8 4.416 1.800 0.413 0.712 0.857 0.714 CB 0.632 6 residues pruned to eliminate duplicates Z: 16 32.030 2.028 0.930 0.891 1.000 0.867 CB 1.519 16 residues pruned to eliminate duplicates 8 1.423 1.871 0.870 0.728 0.714 0.714 CB 0.175 ? Z: 7 2.660 1.411 0.787 0.242 0.667 0.500 CB 0.871 Z: 50 27.937 1.922 0.714 0.547 0.857 0.612 CB 1.350 49 residues pruned to eliminate duplicates Z: 13 13.020 1.957 0.356 0.546 1.000 0.750 CB 1.354 13 residues pruned to eliminate duplicates Z: 6 9.941 1.815 0.577 0.715 1.000 1.000 N 1.279 Z: 7 10.529 1.993 0.708 0.595 0.833 0.667 CA 1.384 7 residues pruned to eliminate duplicates Z: 10 4.669 1.699 0.423 0.298 0.889 0.556 CB 0.907 Z: 7 6.683 1.861 0.538 0.354 0.833 0.500 CB 1.339 7 residues pruned to eliminate duplicates Z: 18 14.206 1.897 0.784 0.400 0.941 0.588 CB 1.202 18 residues pruned to eliminate duplicates Z: 14 26.838 2.035 0.929 0.912 1.000 0.846 CB 1.343 14 residues pruned to eliminate duplicates Z: 14 23.120 1.756 0.786 0.874 1.000 0.769 CA 1.488 14 residues pruned to eliminate duplicates Z: 18 26.972 1.902 0.859 0.928 0.941 0.706 CB 1.376 18 residues pruned to eliminate duplicates Z: 8 2.437 1.439 0.398 0.614 0.571 0.429 CB 0.719 Z: 8 8.525 1.520 0.629 0.735 0.857 0.857 CB 1.229 Z: 13 23.920 1.931 1.243 0.902 0.917 0.500 CB 1.241 13 residues pruned to eliminate duplicates Z: 21 18.111 1.976 0.470 0.520 0.950 0.650 CB 1.440 22 residues pruned to eliminate duplicates Z: 17 9.320 1.783 0.172 0.621 0.812 0.625 CB 1.224 17 residues pruned to eliminate duplicates Z: 7 6.089 1.784 0.406 0.595 0.667 0.333 CB 1.357 7 residues pruned to eliminate duplicates Z: 16 27.774 2.054 0.748 0.908 1.000 0.933 CB 1.419 16 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 16 26.615 2.084 0.898 0.770 1.000 0.733 CB 1.368 16 residues pruned to eliminate duplicates Z: 19 21.428 1.960 0.617 0.661 0.944 0.611 CB 1.455 19 residues pruned to eliminate duplicates Z: 18 23.743 2.025 0.741 0.683 1.000 0.882 CB 1.381 18 residues pruned to eliminate duplicates Z: 13 14.107 1.837 1.198 0.497 0.917 0.500 CB 1.103 13 residues pruned to eliminate duplicates Z: 18 11.546 1.937 0.703 0.410 0.706 0.412 CB 1.321 18 residues pruned to eliminate duplicates Z: 24 17.665 1.975 0.638 0.535 0.957 0.565 CB 1.150 24 residues pruned to eliminate duplicates Z: 18 25.109 1.996 1.047 0.735 0.941 0.765 CB 1.283 18 residues pruned to eliminate duplicates Z: 16 30.231 2.082 1.008 0.774 1.000 0.733 CB 1.465 16 residues pruned to eliminate duplicates Z: 18 24.487 1.936 0.810 0.705 1.000 0.706 CB 1.407 18 residues pruned to eliminate duplicates Z: 17 20.981 2.048 0.716 0.736 0.875 0.688 CB 1.380 17 residues pruned to eliminate duplicates Z: 17 23.641 2.107 0.883 0.694 0.938 0.688 CB 1.330 17 residues pruned to eliminate duplicates Z: 18 21.653 2.057 0.704 0.657 0.941 0.647 CB 1.375 18 residues pruned to eliminate duplicates Z: 19 20.398 2.026 0.983 0.666 0.889 0.667 CB 1.154 19 residues pruned to eliminate duplicates Z: 17 25.445 2.051 0.895 0.717 0.938 0.750 CB 1.435 17 residues pruned to eliminate duplicates Z: 8 3.491 1.617 0.467 0.304 0.571 0.571 CB 1.211 Z: 18 21.567 1.813 0.745 0.835 1.000 0.706 CB 1.239 18 residues pruned to eliminate duplicates Z: 18 23.182 1.856 0.670 0.852 1.000 0.824 CB 1.341 18 residues pruned to eliminate duplicates Z: 62 49.569 2.126 0.823 0.665 0.951 0.689 CB 1.479 62 residues pruned to eliminate duplicates Z: 62 47.715 2.138 0.752 0.669 0.951 0.738 CB 1.468 62 residues pruned to eliminate duplicates Z: 62 48.988 2.122 0.777 0.682 0.951 0.705 CB 1.480 62 residues pruned to eliminate duplicates Z: 62 48.510 2.122 0.765 0.689 0.967 0.705 CB 1.442 62 residues pruned to eliminate duplicates Z: 16 23.566 1.985 0.900 0.882 0.867 0.667 CB 1.347 16 residues pruned to eliminate duplicates Z: 24 29.893 2.057 0.694 0.765 1.000 0.696 CB 1.414 24 residues pruned to eliminate duplicates Z: 62 49.327 2.122 0.768 0.688 0.967 0.672 CB 1.465 62 residues pruned to eliminate duplicates Z: 18 24.910 1.818 0.713 0.861 1.000 0.588 CB 1.426 18 residues pruned to eliminate duplicates Z: 68 37.068 1.999 0.717 0.636 0.881 0.731 CB 1.319 68 residues pruned to eliminate duplicates Z: 61 46.714 2.151 0.762 0.658 0.950 0.717 CB 1.446 61 residues pruned to eliminate duplicates Z: 26 28.238 2.081 0.744 0.737 0.840 0.680 CB 1.498 26 residues pruned to eliminate duplicates Z: 63 42.432 2.091 0.732 0.658 0.887 0.629 CB 1.449 63 residues pruned to eliminate duplicates Z: 18 22.819 1.940 0.829 0.790 0.882 0.412 CB 1.370 18 residues pruned to eliminate duplicates Z: 61 48.436 2.135 0.920 0.653 0.933 0.633 CB 1.418 61 residues pruned to eliminate duplicates Z: 61 46.938 2.143 0.790 0.655 0.950 0.700 CB 1.440 61 residues pruned to eliminate duplicates Z: 26 34.291 2.065 0.867 0.770 0.960 0.760 CB 1.459 26 residues pruned to eliminate duplicates Z: 61 42.011 2.095 0.631 0.663 0.933 0.633 CB 1.461 61 residues pruned to eliminate duplicates Z: 26 32.007 2.070 0.848 0.755 0.920 0.560 CB 1.449 26 residues pruned to eliminate duplicates Z: 63 47.471 2.112 0.773 0.659 0.952 0.645 CB 1.460 63 residues pruned to eliminate duplicates Z: 60 42.396 2.115 0.746 0.641 0.949 0.644 CB 1.380 60 residues pruned to eliminate duplicates Z: 64 46.344 2.104 0.824 0.630 0.952 0.651 CB 1.413 64 residues pruned to eliminate duplicates Z: 62 45.709 2.127 0.705 0.652 0.951 0.754 CB 1.474 62 residues pruned to eliminate duplicates Z: 62 46.227 2.123 0.772 0.678 0.934 0.689 CB 1.430 62 residues pruned to eliminate duplicates Z: 62 47.007 2.116 0.780 0.669 0.951 0.639 CB 1.438 62 residues pruned to eliminate duplicates Z: 45 38.039 2.203 0.855 0.584 0.886 0.705 CB 1.461 45 residues pruned to eliminate duplicates Z: 62 46.759 2.136 0.823 0.626 0.934 0.721 CB 1.462 62 residues pruned to eliminate duplicates Z: 64 42.775 2.094 0.844 0.663 0.857 0.730 CB 1.400 64 residues pruned to eliminate duplicates Z: 61 43.972 2.099 0.830 0.655 0.933 0.633 CB 1.372 61 residues pruned to eliminate duplicates Z: 38 38.444 2.155 0.902 0.613 0.946 0.649 CB 1.464 38 residues pruned to eliminate duplicates Z: 61 51.034 2.141 0.879 0.669 0.983 0.750 CB 1.425 61 residues pruned to eliminate duplicates Z: 51 41.720 2.136 0.866 0.618 0.940 0.660 CB 1.409 51 residues pruned to eliminate duplicates Z: 63 46.376 2.136 0.795 0.671 0.903 0.661 CB 1.452 63 residues pruned to eliminate duplicates Z: 61 49.746 2.120 0.917 0.680 0.950 0.633 CB 1.410 61 residues pruned to eliminate duplicates Z: 50 37.972 2.125 0.806 0.574 0.939 0.633 CB 1.401 50 residues pruned to eliminate duplicates Z: 37 36.852 2.169 0.908 0.603 0.972 0.611 CB 1.383 37 residues pruned to eliminate duplicates Z: 46 34.163 2.132 0.810 0.532 0.844 0.644 CB 1.515 46 residues pruned to eliminate duplicates Z: 60 47.098 2.152 0.868 0.666 0.949 0.712 CB 1.378 60 residues pruned to eliminate duplicates Z: 59 44.068 2.091 0.941 0.615 0.914 0.655 CB 1.399 59 residues pruned to eliminate duplicates Z: 63 51.231 2.109 0.867 0.674 0.952 0.597 CB 1.480 63 residues pruned to eliminate duplicates Z: 18 36.322 2.108 1.030 0.759 1.000 0.647 CB 1.635 18 residues pruned to eliminate duplicates Z: 63 52.298 2.121 0.838 0.685 0.952 0.645 CB 1.510 63 residues pruned to eliminate duplicates Z: 63 49.844 2.122 0.808 0.684 0.952 0.597 CB 1.465 63 residues pruned to eliminate duplicates Z: 62 49.222 2.131 0.817 0.674 0.951 0.705 CB 1.458 62 residues pruned to eliminate duplicates Z: 58 34.207 2.084 0.627 0.527 0.895 0.632 CB 1.454 58 residues pruned to eliminate duplicates Z: 61 44.853 2.125 0.719 0.653 0.900 0.767 CB 1.528 61 residues pruned to eliminate duplicates Z: 61 46.194 2.137 0.720 0.664 0.933 0.650 CB 1.494 61 residues pruned to eliminate duplicates Z: 62 44.747 2.125 0.651 0.677 0.951 0.754 CB 1.459 62 residues pruned to eliminate duplicates Z: 62 51.388 2.111 0.913 0.688 0.967 0.656 CB 1.418 62 residues pruned to eliminate duplicates Z: 35 33.794 2.163 0.783 0.627 0.882 0.735 CB 1.511 35 residues pruned to eliminate duplicates Z: 81 36.327 1.992 0.634 0.578 0.900 0.663 CB 1.286 128 residues pruned to eliminate duplicates Z: 74 42.756 2.057 0.825 0.617 0.877 0.685 CB 1.362 74 residues pruned to eliminate duplicates Z: 61 50.805 2.165 0.823 0.698 0.967 0.750 CB 1.435 61 residues pruned to eliminate duplicates Z: 17 26.937 2.139 0.866 0.681 1.000 0.562 CB 1.429 17 residues pruned to eliminate duplicates Z: 62 48.466 2.149 0.808 0.688 0.934 0.754 CB 1.439 62 residues pruned to eliminate duplicates Z: 36 39.235 2.188 1.038 0.656 0.914 0.743 CB 1.407 36 residues pruned to eliminate duplicates Z: 10 14.605 2.020 0.723 0.723 0.889 0.556 CB 1.286 10 residues pruned to eliminate duplicates Z: 63 43.091 2.082 0.826 0.648 0.887 0.645 CB 1.414 63 residues pruned to eliminate duplicates Z: 50 24.846 1.940 0.455 0.555 0.918 0.653 CB 1.298 50 residues pruned to eliminate duplicates Z: 59 35.543 2.077 0.770 0.543 0.862 0.621 CB 1.412 59 residues pruned to eliminate duplicates Z: 28 10.848 1.766 0.535 0.273 0.778 0.481 CB 1.281 28 residues pruned to eliminate duplicates Z: 50 33.381 2.085 0.759 0.558 0.918 0.551 CB 1.337 50 residues pruned to eliminate duplicates Z: 13 10.861 1.918 0.673 0.408 0.833 0.583 CB 1.291 13 residues pruned to eliminate duplicates Z: 27 22.125 1.953 0.577 0.656 0.923 0.808 CB 1.320 27 residues pruned to eliminate duplicates Z: 30 22.689 1.942 0.592 0.610 0.931 0.690 CB 1.319 31 residues pruned to eliminate duplicates Z: 6 3.666 1.555 0.589 0.313 0.800 0.600 CA 1.020 6 residues pruned to eliminate duplicates Z: 84 47.579 2.088 0.728 0.602 0.940 0.699 CB 1.399 84 residues pruned to eliminate duplicates Z: 11 13.159 2.022 0.720 0.465 0.900 0.900 CB 1.378 11 residues pruned to eliminate duplicates Z: 31 16.300 1.953 0.634 0.438 0.833 0.533 CB 1.194 31 residues pruned to eliminate duplicates Z: 25 22.333 1.950 0.590 0.665 0.958 0.667 CB 1.316 25 residues pruned to eliminate duplicates Z: 11 9.991 1.944 0.693 0.439 0.900 0.700 CB 1.136 11 residues pruned to eliminate duplicates Z: 92 48.263 2.052 0.738 0.635 0.912 0.692 CB 1.370 92 residues pruned to eliminate duplicates Z: 25 23.380 2.022 0.634 0.712 0.917 0.750 CB 1.299 25 residues pruned to eliminate duplicates Z: 30 19.940 1.899 0.498 0.589 0.931 0.759 CB 1.283 30 residues pruned to eliminate duplicates Z: 20 17.028 1.839 0.581 0.733 0.895 0.684 CB 1.218 20 residues pruned to eliminate duplicates Z: 15 17.699 2.000 0.456 0.844 1.000 0.714 CB 1.209 15 residues pruned to eliminate duplicates Z: 29 18.580 1.878 0.441 0.561 0.929 0.500 CB 1.317 29 residues pruned to eliminate duplicates Z: 14 18.404 2.011 0.663 0.877 0.923 0.692 CB 1.201 14 residues pruned to eliminate duplicates Z: 18 21.126 1.952 0.553 0.765 1.000 0.765 CB 1.337 18 residues pruned to eliminate duplicates Z: 27 23.409 1.940 0.605 0.614 0.962 0.692 CB 1.376 27 residues pruned to eliminate duplicates Z: 18 23.906 1.913 0.698 0.772 1.000 0.647 CB 1.403 18 residues pruned to eliminate duplicates Z: 16 26.660 1.961 0.867 0.870 1.000 0.667 CB 1.372 16 residues pruned to eliminate duplicates Z: 14 29.291 2.056 0.965 0.922 1.000 0.923 CB 1.415 16 residues pruned to eliminate duplicates Z: 14 24.017 1.975 0.757 0.881 0.923 0.538 CB 1.505 14 residues pruned to eliminate duplicates Z: 25 18.165 1.908 0.680 0.556 0.875 0.583 CB 1.252 25 residues pruned to eliminate duplicates Z: 16 16.364 1.896 0.525 0.667 0.933 0.467 CB 1.341 16 residues pruned to eliminate duplicates Z: 16 19.153 1.910 0.757 0.672 0.933 0.667 CB 1.347 16 residues pruned to eliminate duplicates Z: 36 23.761 1.966 0.546 0.564 0.886 0.571 CB 1.403 36 residues pruned to eliminate duplicates Z: 113 50.790 2.064 0.695 0.616 0.875 0.643 CB 1.406 120 residues pruned to eliminate duplicates Z: 12 10.291 1.853 0.365 0.617 0.909 0.455 CB 1.208 12 residues pruned to eliminate duplicates Z: 45 29.554 2.031 0.511 0.641 0.909 0.682 CB 1.399 45 residues pruned to eliminate duplicates Z: 27 19.013 1.968 0.384 0.620 0.962 0.654 CB 1.271 27 residues pruned to eliminate duplicates Z: 27 20.389 2.006 0.522 0.598 0.923 0.615 CB 1.292 27 residues pruned to eliminate duplicates Z: 50 25.364 1.959 0.541 0.518 0.918 0.694 CB 1.284 50 residues pruned to eliminate duplicates Z: 27 19.018 1.992 0.602 0.583 0.885 0.692 CB 1.221 27 residues pruned to eliminate duplicates Z: 41 21.623 1.971 0.489 0.629 0.875 0.525 CB 1.180 41 residues pruned to eliminate duplicates Z: 22 22.397 2.064 0.500 0.666 0.952 0.714 CB 1.423 22 residues pruned to eliminate duplicates Z: 40 26.812 2.016 0.516 0.639 0.923 0.718 CB 1.336 40 residues pruned to eliminate duplicates Z: 30 17.214 1.881 0.476 0.530 0.862 0.655 CB 1.296 30 residues pruned to eliminate duplicates Z: 25 20.501 2.041 0.467 0.624 0.958 0.708 CB 1.297 25 residues pruned to eliminate duplicates Z: 26 21.005 2.009 0.500 0.583 0.960 0.680 CB 1.341 26 residues pruned to eliminate duplicates Z: 24 22.706 2.066 0.582 0.617 0.913 0.565 CB 1.420 24 residues pruned to eliminate duplicates Z: 24 21.821 2.093 0.494 0.615 0.913 0.696 CB 1.429 24 residues pruned to eliminate duplicates Z: 25 22.827 2.049 0.645 0.599 0.917 0.625 CB 1.372 25 residues pruned to eliminate duplicates Z: 26 24.883 2.007 0.657 0.645 1.000 0.560 CB 1.307 26 residues pruned to eliminate duplicates Z: 28 22.536 2.009 0.611 0.583 1.000 0.667 CB 1.236 28 residues pruned to eliminate duplicates Z: 27 22.297 1.991 0.596 0.609 0.962 0.654 CB 1.291 27 residues pruned to eliminate duplicates Z: 42 25.760 1.896 0.650 0.614 0.951 0.561 CB 1.213 42 residues pruned to eliminate duplicates Z: 36 23.520 1.964 0.653 0.604 0.914 0.429 CB 1.213 36 residues pruned to eliminate duplicates Z: 23 23.271 2.027 0.667 0.637 0.955 0.500 CB 1.353 23 residues pruned to eliminate duplicates Z: 41 25.215 1.959 0.616 0.590 0.900 0.500 CB 1.283 41 residues pruned to eliminate duplicates Z: 71 38.357 2.021 0.709 0.555 0.914 0.600 CB 1.376 71 residues pruned to eliminate duplicates Z: 47 23.088 1.962 0.576 0.496 0.913 0.565 CB 1.211 8 residues pruned to eliminate duplicates Z: 7 6.669 1.792 0.081 0.852 1.000 0.833 CB 1.039 7 residues pruned to eliminate duplicates Z: 26 9.915 1.733 0.198 0.419 0.800 0.360 CB 1.299 24 residues pruned to eliminate duplicates Z: 7 4.925 1.679 -0.104 0.760 0.833 0.333 CA 1.273 7 residues pruned to eliminate duplicates Z: 15 14.789 1.926 0.303 0.697 1.000 0.714 CB 1.315 15 residues pruned to eliminate duplicates Z: 18 13.281 1.889 0.399 0.592 0.941 0.588 CB 1.186 21 residues pruned to eliminate duplicates Z: 13 14.266 1.862 0.512 0.714 1.000 0.500 CB 1.205 13 residues pruned to eliminate duplicates Z: 15 9.506 1.788 0.259 0.470 0.929 0.500 CB 1.252 15 residues pruned to eliminate duplicates Z: 16 14.953 1.916 0.241 0.689 1.000 0.600 CB 1.366 16 residues pruned to eliminate duplicates Z: 8 10.416 1.799 0.264 0.845 1.000 0.571 CB 1.287 8 residues pruned to eliminate duplicates Z: 32 15.582 1.892 0.395 0.422 0.935 0.484 CB 1.230 32 residues pruned to eliminate duplicates Z: 8 8.133 1.650 0.271 0.872 1.000 0.857 CB 1.068 8 residues pruned to eliminate duplicates Z: 40 14.057 1.930 0.283 0.437 0.846 0.564 CB 1.146 39 residues pruned to eliminate duplicates Z: 10 8.818 1.658 0.367 0.665 1.000 0.556 CB 1.114 10 residues pruned to eliminate duplicates Z: 25 12.186 1.818 0.381 0.525 0.917 0.667 CB 1.055 39 residues pruned to eliminate duplicates Z: 9 7.992 1.777 0.232 0.704 1.000 0.375 CB 1.072 9 residues pruned to eliminate duplicates Z: 29 9.351 1.790 0.258 0.386 0.821 0.500 CB 1.078 29 residues pruned to eliminate duplicates Z: 25 10.065 1.809 0.275 0.400 0.875 0.375 CB 1.131 25 residues pruned to eliminate duplicates Z: 47 21.283 1.953 0.452 0.514 0.935 0.522 CB 1.168 47 residues pruned to eliminate duplicates Z: 13 8.455 2.057 0.423 0.302 0.750 0.500 CB 1.386 13 residues pruned to eliminate duplicates Z: 34 20.420 2.007 0.534 0.486 0.879 0.727 CB 1.332 29 residues pruned to eliminate duplicates Z: 7 4.750 1.660 0.660 0.244 0.833 0.500 CB 1.136 7 residues pruned to eliminate duplicates Z: 26 22.766 2.023 0.692 0.586 0.960 0.760 CB 1.276 26 residues pruned to eliminate duplicates Z: 31 20.720 1.968 0.623 0.509 0.900 0.600 CB 1.305 31 residues pruned to eliminate duplicates Z: 11 12.083 2.133 0.767 0.340 0.800 0.600 CB 1.508 11 residues pruned to eliminate duplicates Z: 26 28.380 2.121 0.735 0.644 0.960 0.760 CB 1.405 30 residues pruned to eliminate duplicates Z: 17 22.298 2.125 0.702 0.814 1.000 0.875 CB 1.173 17 residues pruned to eliminate duplicates Z: 28 20.204 2.004 0.804 0.559 0.889 0.667 CB 1.142 28 residues pruned to eliminate duplicates Z: 25 31.935 2.150 1.018 0.644 1.000 0.750 CB 1.313 25 residues pruned to eliminate duplicates Z: 30 21.698 2.050 0.645 0.541 0.897 0.690 CB 1.280 30 residues pruned to eliminate duplicates Z: 25 27.974 2.163 0.920 0.600 0.958 0.708 CB 1.304 25 residues pruned to eliminate duplicates Z: 25 27.848 2.147 0.763 0.646 1.000 0.833 CB 1.310 25 residues pruned to eliminate duplicates Z: 25 24.423 2.115 0.768 0.660 0.917 0.750 CB 1.254 25 residues pruned to eliminate duplicates Z: 25 28.160 2.147 0.800 0.653 0.958 0.750 CB 1.346 26 residues pruned to eliminate duplicates Z: 16 23.639 1.990 0.863 0.899 1.000 1.000 CB 1.177 16 residues pruned to eliminate duplicates Z: 24 28.094 2.170 1.023 0.602 1.000 0.565 CB 1.211 24 residues pruned to eliminate duplicates Z: 46 20.904 1.904 0.650 0.452 0.889 0.578 CB 1.172 46 residues pruned to eliminate duplicates Z: 25 27.632 2.139 1.029 0.640 1.000 0.792 CB 1.140 24 residues pruned to eliminate duplicates Z: 15 24.038 2.099 1.040 0.889 1.000 0.643 CB 1.081 15 residues pruned to eliminate duplicates Z: 12 21.039 2.123 0.905 0.885 1.000 0.909 CB 1.132 12 residues pruned to eliminate duplicates Z: 17 25.870 1.987 0.883 0.905 1.000 0.938 CB 1.231 16 residues pruned to eliminate duplicates Z: 6 11.221 1.921 0.914 0.633 1.000 0.600 CB 1.205 6 residues pruned to eliminate duplicates Z: 25 28.001 2.052 0.727 0.645 0.958 0.625 CB 1.470 24 residues pruned to eliminate duplicates Z: 8 6.868 1.603 0.781 0.386 1.000 0.571 CA 1.027 8 residues pruned to eliminate duplicates Z: 24 29.163 2.087 0.690 0.680 0.957 0.652 CB 1.528 24 residues pruned to eliminate duplicates Z: 24 29.731 2.102 0.682 0.689 0.957 0.696 CB 1.542 24 residues pruned to eliminate duplicates Z: 15 22.616 2.064 0.464 0.886 1.000 0.929 CB 1.444 15 residues pruned to eliminate duplicates Z: 24 28.075 2.097 0.690 0.676 0.913 0.696 CB 1.539 24 residues pruned to eliminate duplicates Z: 26 28.973 2.000 0.763 0.601 1.000 0.640 CB 1.493 25 residues pruned to eliminate duplicates Z: 15 30.733 2.147 0.805 0.905 1.000 1.000 CB 1.509 15 residues pruned to eliminate duplicates Z: 29 24.311 1.987 0.620 0.550 0.929 0.643 CB 1.463 29 residues pruned to eliminate duplicates Z: 25 25.251 1.984 0.745 0.635 0.958 0.750 CB 1.369 25 residues pruned to eliminate duplicates Z: 27 28.101 2.022 0.840 0.622 0.962 0.769 CB 1.373 27 residues pruned to eliminate duplicates Z: 24 27.461 2.049 0.725 0.706 0.957 0.696 CB 1.405 24 residues pruned to eliminate duplicates Z: 30 29.918 1.972 0.802 0.606 0.966 0.586 CB 1.464 26 residues pruned to eliminate duplicates Z: 14 34.754 2.174 1.211 0.907 1.000 0.769 CB 1.426 14 residues pruned to eliminate duplicates Z: 27 29.468 1.998 0.983 0.637 0.962 0.577 CB 1.335 27 residues pruned to eliminate duplicates Z: 25 22.474 2.013 0.772 0.645 0.792 0.625 CB 1.418 25 residues pruned to eliminate duplicates Z: 11 7.182 1.445 0.875 0.547 0.700 0.400 CB 1.144 Z: 18 19.386 1.714 0.548 0.780 0.941 0.824 CB 1.471 31 residues pruned to eliminate duplicates Z: 18 20.447 1.786 0.701 0.914 1.000 0.882 CB 1.155 18 residues pruned to eliminate duplicates Z: 27 21.429 1.805 0.655 0.657 0.885 0.577 CB 1.375 24 residues pruned to eliminate duplicates Z: 19 28.157 1.939 0.785 0.900 0.944 0.889 CB 1.450 19 residues pruned to eliminate duplicates Z: 26 23.620 1.807 0.843 0.563 0.880 0.520 CB 1.517 25 residues pruned to eliminate duplicates Z: 20 25.412 1.877 0.966 0.856 0.842 0.737 CB 1.384 20 residues pruned to eliminate duplicates Z: 8 9.361 1.858 0.596 0.691 0.714 0.429 CA 1.402 8 residues pruned to eliminate duplicates Z: 24 21.545 1.761 0.755 0.679 0.826 0.565 CB 1.491 24 residues pruned to eliminate duplicates Z: 26 23.050 1.877 0.540 0.759 0.880 0.720 CB 1.440 26 residues pruned to eliminate duplicates Z: 20 21.724 1.781 0.771 0.702 0.895 0.579 CB 1.469 20 residues pruned to eliminate duplicates Z: 19 26.841 1.885 0.678 0.870 1.000 0.722 CB 1.461 19 residues pruned to eliminate duplicates Z: 22 19.857 1.806 0.619 0.679 0.905 0.524 CA 1.390 22 residues pruned to eliminate duplicates Z: 25 21.465 1.823 0.650 0.710 0.917 0.583 CB 1.312 25 residues pruned to eliminate duplicates Z: 21 23.752 1.917 0.621 0.838 0.900 0.700 CB 1.419 21 residues pruned to eliminate duplicates Z: 19 28.684 1.886 0.758 0.836 1.000 0.722 CB 1.526 19 residues pruned to eliminate duplicates Z: 17 25.396 1.824 0.710 0.889 1.000 0.688 CB 1.466 17 residues pruned to eliminate duplicates Z: 21 24.670 1.862 0.722 0.852 0.950 0.700 CB 1.339 21 residues pruned to eliminate duplicates Z: 26 24.199 1.890 0.656 0.766 0.880 0.560 CB 1.388 26 residues pruned to eliminate duplicates Z: 20 25.053 1.821 1.075 0.821 0.895 0.632 CB 1.287 20 residues pruned to eliminate duplicates Z: 20 26.523 1.909 0.987 0.878 0.895 0.684 CB 1.301 20 residues pruned to eliminate duplicates Z: 8 2.458 1.626 0.321 0.395 0.571 0.143 CB 0.846 Z: 6 2.131 1.440 -0.176 0.431 1.000 0.600 CB 0.863 Z: 18 17.286 1.818 0.288 0.823 1.000 0.882 CB 1.353 18 residues pruned to eliminate duplicates Z: 14 11.476 1.728 0.396 0.441 1.000 0.692 N 1.403 17 residues pruned to eliminate duplicates Z: 18 22.767 1.851 0.489 0.918 1.000 0.824 CB 1.413 18 residues pruned to eliminate duplicates Z: 25 19.023 1.801 0.513 0.700 0.958 0.708 CB 1.240 22 residues pruned to eliminate duplicates Z: 17 22.504 1.874 0.481 0.911 1.000 0.938 CB 1.436 17 residues pruned to eliminate duplicates Z: 25 17.958 1.787 0.511 0.655 0.958 0.583 CB 1.226 25 residues pruned to eliminate duplicates Z: 25 14.246 1.856 0.379 0.584 0.958 0.792 CB 1.094 18 residues pruned to eliminate duplicates Z: 18 19.195 1.823 0.497 0.872 1.000 0.824 CB 1.243 18 residues pruned to eliminate duplicates Z: 27 20.041 1.831 0.635 0.665 0.923 0.615 CB 1.220 27 residues pruned to eliminate duplicates Z: 24 21.544 1.818 0.821 0.708 0.957 0.609 CB 1.174 24 residues pruned to eliminate duplicates Z: 23 20.673 1.836 0.746 0.705 1.000 0.773 CB 1.141 23 residues pruned to eliminate duplicates Z: 30 18.940 1.755 0.576 0.630 0.931 0.483 CB 1.209 30 residues pruned to eliminate duplicates Z: 23 17.140 1.806 0.638 0.712 0.864 0.591 CB 1.180 23 residues pruned to eliminate duplicates Z: 23 23.124 1.859 0.750 0.728 1.000 0.636 CB 1.234 23 residues pruned to eliminate duplicates Z: 28 20.488 1.832 0.542 0.652 0.963 0.667 CB 1.258 28 residues pruned to eliminate duplicates Z: 32 18.001 1.854 0.529 0.646 0.903 0.742 CB 1.103 32 residues pruned to eliminate duplicates Z: 25 22.368 1.814 0.773 0.675 0.958 0.667 CB 1.261 23 residues pruned to eliminate duplicates Z: 18 24.843 1.830 0.928 0.918 1.000 0.824 CB 1.204 18 residues pruned to eliminate duplicates Z: 27 19.963 1.801 0.605 0.717 0.923 0.462 CB 1.206 27 residues pruned to eliminate duplicates Z: 27 22.771 1.808 0.694 0.677 0.962 0.692 CB 1.288 24 residues pruned to eliminate duplicates Z: 8 2.395 1.376 0.188 0.323 0.714 0.571 CB 0.942 8 residues pruned to eliminate duplicates Z: 15 19.072 2.015 0.554 0.558 1.000 0.357 CB 1.538 15 residues pruned to eliminate duplicates Z: 32 26.408 1.980 0.775 0.607 0.903 0.516 CB 1.351 32 residues pruned to eliminate duplicates Z: 12 18.183 2.088 0.531 0.672 0.909 0.727 CB 1.610 12 residues pruned to eliminate duplicates Z: 15 15.479 1.974 0.539 0.515 1.000 0.571 CB 1.341 15 residues pruned to eliminate duplicates Z: 16 18.350 1.997 0.516 0.577 1.000 0.600 CB 1.453 16 residues pruned to eliminate duplicates Z: 14 19.900 2.048 0.694 0.564 1.000 0.615 CB 1.496 14 residues pruned to eliminate duplicates Z: 15 18.601 2.034 0.611 0.512 1.000 0.571 CB 1.500 15 residues pruned to eliminate duplicates Z: 16 17.669 1.948 0.577 0.570 0.933 0.667 CB 1.487 16 residues pruned to eliminate duplicates Z: 16 16.503 1.953 0.630 0.550 0.933 0.600 CB 1.366 16 residues pruned to eliminate duplicates Z: 39 23.466 1.976 0.572 0.557 0.895 0.500 CB 1.295 39 residues pruned to eliminate duplicates 291 residues left after pruning, divided into chains as follows: A: 6 B: 150 C: 54 D: 22 E: 26 F: 33 CC for partial structure against native data = 42.58 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 3 used as input for final density modification = 0.300, Contrast = 0.575, Connect. = 0.710 for dens.mod. cycle 1 = 0.300, Contrast = 0.663, Connect. = 0.738 for dens.mod. cycle 2 = 0.300, Contrast = 0.787, Connect. = 0.764 for dens.mod. cycle 3 = 0.300, Contrast = 0.806, Connect. = 0.766 for dens.mod. cycle 4 = 0.300, Contrast = 0.823, Connect. = 0.766 for dens.mod. cycle 5 = 0.300, Contrast = 0.829, Connect. = 0.768 for dens.mod. cycle 6 = 0.300, Contrast = 0.835, Connect. = 0.769 for dens.mod. cycle 7 = 0.300, Contrast = 0.837, Connect. = 0.770 for dens.mod. cycle 8 TimeTaking 55.1