++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 15:11:52 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: ./1vkh-2.3-parrot-hancs/1vkh-2.3-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./1vkh-2.3-parrot-hancs/1vkh-2.3-parrot-hancs.ins Phases from ./1vkh-2.3-parrot-hancs/1vkh-2.3-parrot-hancs.phi Native data from ./1vkh-2.3-parrot-hancs/1vkh-2.3-parrot-hancs.hkl Listing output to ./1vkh-2.3-parrot-hancs/1vkh-2.3-parrot-hancs.lst Phases output to ./1vkh-2.3-parrot-hancs/1vkh-2.3-parrot-hancs.phs Poly-Ala trace output to ./1vkh-2.3-parrot-hancs/1vkh-2.3-parrot-hancs.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 1 21 1 Allowed origin shift code: 2 22068 Reflections read from file ./1vkh-2.3-parrot-hancs/1vkh-2.3-parrot-hancs.phi 22068 Reflections read from file ./1vkh-2.3-parrot-hancs/1vkh-2.3-parrot-hancs.hkl 22068 Unique data, highest resolution = 2.300 Angstroms Anisotropic scaling: intensities multiplied by -0.000112h^2 +0.000399k^2 -0.000374l^2 +0.000000kl +0.000197hl +0.000000hk 47 Reflections with d > 2.500 and 0 in range 2.500 > d > 2.300 added Density sharpening factor set to 0.30 Fourier grid = 64 x 128 x 46 0.000 <= z <= 0.500 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.759 = 0.294, Contrast = 0.197, Connect. = 0.555 for dens.mod. cycle 1 = 0.294, Contrast = 0.265, Connect. = 0.597 for dens.mod. cycle 2 = 0.294, Contrast = 0.362, Connect. = 0.656 for dens.mod. cycle 3 = 0.294, Contrast = 0.394, Connect. = 0.671 for dens.mod. cycle 4 = 0.294, Contrast = 0.412, Connect. = 0.681 for dens.mod. cycle 5 = 0.294, Contrast = 0.423, Connect. = 0.686 for dens.mod. cycle 6 = 0.294, Contrast = 0.431, Connect. = 0.691 for dens.mod. cycle 7 = 0.294, Contrast = 0.437, Connect. = 0.693 for dens.mod. cycle 8 = 0.294, Contrast = 0.441, Connect. = 0.696 for dens.mod. cycle 9 = 0.294, Contrast = 0.445, Connect. = 0.697 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2056 peaks > 0.5 sigma used to seed fragment search Space for about 554 unique residues taking solvent into account 413 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 17.877 1.860 0.379 0.903 1.000 0.867 CA 1.283 B: 15 20.660 1.798 0.883 0.843 1.000 0.571 CA 1.215 C: 13 20.195 1.863 0.975 0.853 0.917 0.667 CA 1.277 13 residues pruned to eliminate duplicates D: 26 26.014 1.814 1.051 0.646 0.960 0.680 CA 1.272 E: 16 20.333 1.904 0.738 0.883 0.933 0.667 CB 1.228 16 residues pruned to eliminate duplicates F: 10 17.522 1.983 0.593 0.918 1.000 1.000 CA 1.304 10 residues pruned to eliminate duplicates G: 12 9.383 1.713 0.824 0.391 0.909 0.455 CB 1.118 H: 14 16.702 1.968 0.302 0.854 1.000 0.692 CA 1.335 15 residues pruned to eliminate duplicates I: 11 17.114 1.840 1.248 0.869 0.800 0.400 CB 1.194 J: 7 6.163 1.703 0.252 0.701 0.833 0.667 CB 1.179 K: 20 15.486 1.593 0.628 0.787 0.947 0.526 CB 1.124 L: 10 16.257 1.864 0.848 0.837 0.889 0.667 CB 1.324 M: 18 25.473 1.851 0.834 0.931 1.000 0.882 CB 1.272 N: 9 8.649 1.711 0.792 0.619 0.875 0.625 CB 1.018 O: 10 8.692 1.599 0.703 0.535 1.000 0.778 CB 1.028 11 residues pruned to eliminate duplicates P: 9 14.748 1.792 0.577 0.874 1.000 1.000 CA 1.343 Q: 12 20.753 1.890 1.000 0.866 0.909 0.818 CB 1.333 14 residues pruned to eliminate duplicates R: 11 18.367 1.838 1.006 0.912 0.900 0.800 CB 1.240 10 residues pruned to eliminate duplicates S: 15 6.088 1.635 0.643 0.348 0.786 0.714 CB 0.909 15 residues pruned to eliminate duplicates T: 22 15.908 1.660 0.652 0.715 1.000 0.667 CB 1.042 19 residues pruned to eliminate duplicates U: 14 19.560 1.910 0.768 0.889 0.923 0.923 CA 1.253 V: 14 15.580 1.736 0.571 0.845 1.000 0.692 CB 1.179 W: 10 20.024 1.864 1.300 0.898 1.000 0.667 CB 1.113 11 residues pruned to eliminate duplicates X: 13 11.869 1.795 0.329 0.913 1.000 0.833 CB 1.017 Y: 10 22.330 1.766 1.377 0.880 1.000 1.000 CA 1.285 Z: 6 6.865 1.582 1.421 0.696 0.800 0.800 N 0.838 Z: 61 31.234 1.774 1.016 0.571 0.917 0.600 CB 1.149 31 residues pruned to eliminate duplicates Z: 14 15.028 1.816 0.449 0.888 1.000 0.923 CB 1.141 14 residues pruned to eliminate duplicates Z: 57 32.898 1.754 0.909 0.583 0.946 0.661 CB 1.282 39 residues pruned to eliminate duplicates Z: 20 22.134 1.815 0.637 0.920 0.947 0.895 CB 1.271 18 residues pruned to eliminate duplicates Z: 14 17.437 1.793 0.666 0.893 1.000 0.769 CA 1.161 14 residues pruned to eliminate duplicates Z: 16 21.823 1.956 0.577 0.842 1.000 0.733 CB 1.361 15 residues pruned to eliminate duplicates Z: 14 15.489 1.792 0.571 0.821 1.000 0.769 CB 1.156 14 residues pruned to eliminate duplicates Z: 35 25.363 1.791 0.924 0.541 0.941 0.647 CA 1.288 35 residues pruned to eliminate duplicates Z: 10 18.222 1.862 0.946 0.886 1.000 0.556 CB 1.210 10 residues pruned to eliminate duplicates Z: 15 23.146 1.908 0.879 0.911 1.000 0.857 CA 1.223 15 residues pruned to eliminate duplicates Z: 15 27.221 1.813 1.220 0.901 1.000 0.786 CA 1.290 15 residues pruned to eliminate duplicates Z: 7 11.106 1.772 0.535 0.721 1.000 0.667 CB 1.365 7 residues pruned to eliminate duplicates Z: 20 20.771 1.829 0.548 0.934 0.947 0.947 CA 1.239 20 residues pruned to eliminate duplicates Z: 17 21.326 1.755 0.993 0.882 0.875 0.312 CB 1.260 17 residues pruned to eliminate duplicates Z: 16 22.256 1.775 0.957 0.936 1.000 0.733 CA 1.151 Z: 20 25.124 1.781 0.916 0.929 0.947 0.737 CA 1.247 20 residues pruned to eliminate duplicates Z: 12 17.579 1.801 0.975 0.922 0.909 0.727 CB 1.153 12 residues pruned to eliminate duplicates Z: 21 17.249 1.689 0.481 0.913 0.950 0.800 CA 1.148 21 residues pruned to eliminate duplicates Z: 11 18.225 1.880 0.818 0.916 1.000 0.900 CB 1.191 11 residues pruned to eliminate duplicates Z: 20 21.257 1.776 0.824 0.906 0.947 0.737 CB 1.131 19 residues pruned to eliminate duplicates Z: 15 18.950 1.889 0.725 0.911 0.929 0.857 CA 1.186 15 residues pruned to eliminate duplicates Z: 11 17.190 1.756 1.118 0.899 1.000 0.800 CB 1.045 11 residues pruned to eliminate duplicates Z: 15 18.781 1.813 0.783 0.857 0.929 0.643 CA 1.232 15 residues pruned to eliminate duplicates Z: 18 9.148 1.707 0.416 0.589 0.882 0.706 CA 0.955 11 residues pruned to eliminate duplicates Z: 16 17.364 1.812 0.721 0.863 0.933 0.600 CB 1.130 16 residues pruned to eliminate duplicates Z: 15 15.507 1.712 0.679 0.816 1.000 0.786 CB 1.095 15 residues pruned to eliminate duplicates Z: 15 24.905 1.954 0.794 0.881 1.000 0.786 CB 1.375 15 residues pruned to eliminate duplicates Z: 23 20.721 1.678 0.615 0.913 1.000 0.864 CA 1.154 23 residues pruned to eliminate duplicates Z: 12 19.427 1.800 0.777 0.908 1.000 1.000 CB 1.301 13 residues pruned to eliminate duplicates Z: 11 13.404 1.851 0.912 0.810 0.800 0.500 CB 1.142 11 residues pruned to eliminate duplicates Z: 10 20.237 1.768 1.324 0.868 1.000 0.889 CB 1.200 10 residues pruned to eliminate duplicates Z: 17 21.331 1.707 1.110 0.918 1.000 0.625 CB 1.044 16 residues pruned to eliminate duplicates Z: 15 11.757 1.611 0.816 0.600 0.929 0.714 CB 1.052 Z: 18 19.714 1.780 0.758 0.815 0.941 0.706 CA 1.234 18 residues pruned to eliminate duplicates Z: 16 21.253 1.852 0.687 0.870 1.000 0.667 CA 1.282 16 residues pruned to eliminate duplicates Z: 14 12.933 1.791 0.695 0.905 0.846 0.615 CB 0.994 14 residues pruned to eliminate duplicates Z: 12 15.528 1.806 0.615 0.913 1.000 0.818 CB 1.136 12 residues pruned to eliminate duplicates Z: 16 14.738 1.668 0.527 0.833 0.933 0.733 CA 1.201 Z: 15 16.127 1.896 0.443 0.880 1.000 0.857 CA 1.142 15 residues pruned to eliminate duplicates Z: 20 21.774 1.795 0.730 0.922 0.947 0.789 CB 1.194 20 residues pruned to eliminate duplicates Z: 18 25.787 1.833 0.948 0.946 1.000 0.941 CB 1.211 18 residues pruned to eliminate duplicates Z: 15 16.537 1.776 0.962 0.885 0.786 0.571 CB 1.165 15 residues pruned to eliminate duplicates Z: 7 6.422 1.731 0.364 0.645 0.833 0.667 CA 1.164 7 residues pruned to eliminate duplicates Z: 14 13.808 1.819 0.335 0.914 1.000 0.923 CA 1.116 14 residues pruned to eliminate duplicates Z: 40 31.280 1.829 0.947 0.614 0.949 0.590 CB 1.330 40 residues pruned to eliminate duplicates Z: 11 9.648 1.714 0.188 0.912 1.000 0.900 CA 1.061 11 residues pruned to eliminate duplicates Z: 23 13.724 1.706 0.493 0.493 0.909 0.682 CB 1.273 12 residues pruned to eliminate duplicates Z: 74 33.915 1.852 0.681 0.632 0.932 0.616 CB 1.209 48 residues pruned to eliminate duplicates Z: 10 7.402 1.823 0.347 0.778 0.667 0.333 CB 1.178 10 residues pruned to eliminate duplicates Z: 12 9.765 1.602 0.867 0.659 0.909 0.727 CB 0.934 12 residues pruned to eliminate duplicates Z: 15 18.446 1.813 0.673 0.897 1.000 0.929 CA 1.164 15 residues pruned to eliminate duplicates Z: 8 6.503 1.733 0.703 0.411 0.857 0.429 CA 1.067 8 residues pruned to eliminate duplicates Z: 16 17.568 1.682 0.654 0.842 1.000 0.733 CA 1.215 16 residues pruned to eliminate duplicates Z: 18 21.548 1.811 0.591 0.932 1.000 0.941 CB 1.266 18 residues pruned to eliminate duplicates Z: 11 11.095 1.693 0.732 0.402 1.000 0.500 CA 1.326 Z: 8 14.841 1.884 0.575 0.907 1.000 0.714 CA 1.343 8 residues pruned to eliminate duplicates Z: 11 10.776 1.596 0.710 0.834 0.900 0.400 CA 1.040 11 residues pruned to eliminate duplicates Z: 9 11.288 1.638 0.884 0.675 1.000 0.750 CA 1.100 9 residues pruned to eliminate duplicates Z: 18 19.023 1.840 0.417 0.941 1.000 0.941 CA 1.228 18 residues pruned to eliminate duplicates Z: 9 5.589 1.408 0.485 0.530 0.875 0.625 CA 1.049 9 residues pruned to eliminate duplicates Z: 15 21.390 1.780 1.119 0.920 1.000 0.714 CA 1.067 15 residues pruned to eliminate duplicates Z: 17 19.872 1.812 0.610 0.886 1.000 0.688 CA 1.229 17 residues pruned to eliminate duplicates Z: 11 11.568 1.702 0.394 0.829 1.000 0.700 CB 1.160 11 residues pruned to eliminate duplicates Z: 14 18.719 1.765 0.922 0.821 0.923 0.462 CB 1.255 14 residues pruned to eliminate duplicates Z: 12 15.406 1.747 0.611 0.874 0.909 0.818 CB 1.322 12 residues pruned to eliminate duplicates Z: 16 15.515 1.666 0.934 0.916 0.867 0.400 CA 1.013 16 residues pruned to eliminate duplicates Z: 8 11.810 1.874 1.187 0.582 0.857 0.857 CA 1.174 8 residues pruned to eliminate duplicates Z: 32 16.523 1.668 0.517 0.648 0.903 0.613 CA 1.132 33 residues pruned to eliminate duplicates Z: 13 11.531 1.643 0.605 0.812 1.000 0.750 CA 0.962 13 residues pruned to eliminate duplicates Z: 15 15.458 1.734 0.519 0.812 0.929 0.714 CA 1.287 15 residues pruned to eliminate duplicates Z: 18 14.983 1.727 0.545 0.721 0.824 0.588 CB 1.355 18 residues pruned to eliminate duplicates Z: 11 16.871 1.762 0.715 0.906 1.000 0.900 CA 1.256 12 residues pruned to eliminate duplicates Z: 14 15.400 1.708 0.665 0.891 1.000 0.769 CB 1.080 14 residues pruned to eliminate duplicates Z: 9 9.090 1.663 0.511 0.776 0.875 0.625 CB 1.146 Z: 13 14.614 1.751 0.666 0.871 0.917 0.833 CB 1.151 13 residues pruned to eliminate duplicates Z: 13 12.569 1.760 0.352 0.892 1.000 0.917 CA 1.096 13 residues pruned to eliminate duplicates Z: 15 15.494 1.724 0.469 0.910 1.000 0.929 CA 1.160 15 residues pruned to eliminate duplicates Z: 12 11.232 1.749 0.362 0.933 1.000 0.818 CB 0.992 12 residues pruned to eliminate duplicates Z: 15 15.110 1.745 0.618 0.870 0.929 0.857 CA 1.124 15 residues pruned to eliminate duplicates Z: 17 26.242 1.784 1.169 0.874 1.000 0.812 CA 1.234 17 residues pruned to eliminate duplicates Z: 17 22.910 1.713 1.097 0.950 1.000 1.000 CB 1.100 17 residues pruned to eliminate duplicates Z: 11 9.406 1.856 0.642 0.506 0.900 0.600 CB 1.078 11 residues pruned to eliminate duplicates Z: 16 16.399 1.782 0.763 0.856 0.933 0.867 CA 1.065 16 residues pruned to eliminate duplicates Z: 8 6.356 1.596 0.436 0.618 0.857 0.714 CB 1.093 Z: 11 3.937 1.465 0.791 0.256 0.700 0.400 N 0.896 Z: 6 3.094 1.376 0.926 0.384 0.600 0.600 CB 0.985 Z: 10 12.233 1.809 0.370 0.925 1.000 1.000 CA 1.155 10 residues pruned to eliminate duplicates Z: 8 9.250 1.840 0.165 0.876 1.000 1.000 CA 1.185 8 residues pruned to eliminate duplicates Z: 21 13.952 1.654 0.316 0.897 0.950 0.900 CA 1.080 21 residues pruned to eliminate duplicates Z: 12 9.015 1.706 0.311 0.593 0.909 0.727 CA 1.223 10 residues pruned to eliminate duplicates Z: 8 6.659 1.788 0.317 0.463 0.857 0.571 CA 1.295 8 residues pruned to eliminate duplicates Z: 15 20.986 1.730 1.126 0.855 0.929 0.500 CB 1.213 Z: 9 12.976 1.727 0.857 0.722 1.000 0.750 CB 1.171 9 residues pruned to eliminate duplicates Z: 11 13.679 1.701 0.780 0.715 1.000 0.900 CB 1.175 11 residues pruned to eliminate duplicates Z: 11 10.152 1.628 0.813 0.549 0.900 0.500 CA 1.152 11 residues pruned to eliminate duplicates Z: 15 19.675 1.887 1.036 0.857 0.929 0.571 CB 1.086 15 residues pruned to eliminate duplicates Z: 7 12.824 1.705 0.865 0.881 1.000 0.667 CA 1.192 7 residues pruned to eliminate duplicates Z: 17 22.109 1.694 1.017 0.931 1.000 0.750 CB 1.131 17 residues pruned to eliminate duplicates Z: 6 2.998 1.374 0.252 0.300 0.800 0.600 C 1.218 Z: 12 18.430 1.778 1.109 0.902 0.909 0.727 CA 1.163 12 residues pruned to eliminate duplicates Z: 16 20.295 1.913 0.498 0.874 1.000 0.733 CA 1.331 16 residues pruned to eliminate duplicates Z: 10 9.627 1.560 0.900 0.619 0.889 0.333 CB 1.089 10 residues pruned to eliminate duplicates Z: 15 23.969 1.890 1.073 0.908 0.929 0.857 CA 1.251 15 residues pruned to eliminate duplicates Z: 6 5.620 1.598 0.183 0.853 0.800 0.600 CA 1.228 Z: 10 13.244 1.659 0.878 0.757 1.000 0.556 CA 1.127 Z: 23 11.708 1.719 0.519 0.590 0.864 0.591 CB 1.015 23 residues pruned to eliminate duplicates Z: 22 14.312 1.655 0.677 0.697 0.952 0.619 CB 0.987 21 residues pruned to eliminate duplicates Z: 23 19.074 1.753 0.684 0.657 0.955 0.636 CB 1.248 23 residues pruned to eliminate duplicates Z: 48 25.089 1.789 0.746 0.533 0.915 0.574 CA 1.239 63 residues pruned to eliminate duplicates Z: 30 16.370 1.629 0.743 0.492 0.897 0.414 CB 1.204 30 residues pruned to eliminate duplicates Z: 8 7.420 1.591 0.221 0.638 1.000 0.286 CA 1.268 8 residues pruned to eliminate duplicates Z: 15 20.091 1.726 1.094 0.864 0.857 0.429 CB 1.271 15 residues pruned to eliminate duplicates Z: 9 12.604 1.666 0.811 0.826 1.000 0.750 CB 1.114 9 residues pruned to eliminate duplicates Z: 16 20.228 1.920 0.791 0.826 0.933 0.667 CB 1.226 16 residues pruned to eliminate duplicates Z: 11 12.035 1.657 0.696 0.803 1.000 0.800 CA 1.040 11 residues pruned to eliminate duplicates Z: 6 4.287 1.238 0.415 0.809 1.000 0.600 CA 0.836 Z: 12 9.799 1.739 0.609 0.539 0.909 0.636 CA 1.117 12 residues pruned to eliminate duplicates Z: 11 6.393 1.616 0.375 0.398 0.900 0.500 CB 1.126 11 residues pruned to eliminate duplicates Z: 10 6.262 1.503 0.606 0.465 1.000 0.667 CB 0.896 10 residues pruned to eliminate duplicates Z: 15 18.333 1.773 0.969 0.903 1.000 0.786 CA 1.000 15 residues pruned to eliminate duplicates Z: 19 23.674 1.862 0.670 0.930 0.944 0.944 CA 1.329 19 residues pruned to eliminate duplicates Z: 43 26.802 1.749 0.877 0.596 0.905 0.619 CA 1.270 43 residues pruned to eliminate duplicates Z: 14 17.171 1.724 0.867 0.862 1.000 0.615 CA 1.086 14 residues pruned to eliminate duplicates Z: 15 17.955 1.741 0.854 0.851 0.929 0.643 CA 1.185 Z: 6 4.572 1.478 0.019 0.674 1.000 0.800 CA 1.156 6 residues pruned to eliminate duplicates Z: 9 10.711 1.787 0.639 0.905 0.875 0.625 CA 1.052 9 residues pruned to eliminate duplicates Z: 16 17.156 1.715 0.806 0.835 0.933 0.733 CA 1.147 16 residues pruned to eliminate duplicates Z: 9 8.714 1.563 0.895 0.585 0.875 0.625 CA 1.096 9 residues pruned to eliminate duplicates Z: 6 4.089 1.585 0.594 0.280 0.800 0.400 CB 1.160 4 residues pruned to eliminate duplicates Z: 7 3.989 1.720 0.359 0.332 0.833 0.500 CB 1.004 Z: 8 2.853 1.573 0.242 0.344 0.857 0.571 CB 0.763 Z: 11 12.415 1.789 0.562 0.912 1.000 0.900 CB 0.996 11 residues pruned to eliminate duplicates Z: 14 8.297 1.457 0.580 0.548 0.923 0.462 CB 1.033 14 residues pruned to eliminate duplicates Z: 11 20.817 1.959 0.797 0.922 1.000 0.900 CB 1.315 11 residues pruned to eliminate duplicates Z: 13 12.966 1.609 0.651 0.906 1.000 0.750 CA 1.002 12 residues pruned to eliminate duplicates Z: 13 10.901 1.745 0.168 0.919 1.000 0.917 CB 1.089 13 residues pruned to eliminate duplicates Z: 11 9.870 1.559 0.665 0.664 1.000 0.900 CB 1.033 11 residues pruned to eliminate duplicates Z: 11 6.714 1.731 0.331 0.520 0.900 0.800 CA 1.004 11 residues pruned to eliminate duplicates Z: 17 13.135 1.629 0.474 0.896 1.000 0.938 CA 0.979 17 residues pruned to eliminate duplicates Z: 16 17.592 1.666 0.867 0.838 0.933 0.733 CA 1.170 16 residues pruned to eliminate duplicates Z: 15 11.332 1.722 0.373 0.930 1.000 1.000 CA 0.896 15 residues pruned to eliminate duplicates Z: 7 5.808 1.639 0.385 0.511 0.833 0.667 CB 1.240 Z: 14 18.413 1.822 0.623 0.889 1.000 0.692 CA 1.243 14 residues pruned to eliminate duplicates Z: 8 13.415 1.651 0.874 0.824 1.000 1.000 CB 1.237 9 residues pruned to eliminate duplicates Z: 14 15.038 1.735 0.548 0.917 1.000 0.846 CA 1.096 14 residues pruned to eliminate duplicates Z: 44 22.447 1.786 0.669 0.583 0.884 0.512 CB 1.200 44 residues pruned to eliminate duplicates Z: 14 16.522 1.704 0.973 0.770 0.923 0.385 CA 1.162 14 residues pruned to eliminate duplicates Z: 6 8.155 1.591 0.584 0.847 1.000 1.000 CB 1.075 6 residues pruned to eliminate duplicates Z: 16 14.491 1.690 0.463 0.825 1.000 0.733 CA 1.142 15 residues pruned to eliminate duplicates Z: 14 10.605 1.735 0.433 0.877 1.000 0.692 CB 0.859 14 residues pruned to eliminate duplicates Z: 38 17.965 1.757 0.775 0.569 0.892 0.595 CB 0.993 36 residues pruned to eliminate duplicates Z: 12 8.708 1.531 0.916 0.498 0.818 0.545 CA 1.096 10 residues pruned to eliminate duplicates Z: 7 6.195 1.628 0.392 0.778 1.000 0.500 CB 0.873 7 residues pruned to eliminate duplicates Z: 23 21.432 1.858 0.664 0.626 1.000 0.682 CA 1.313 23 residues pruned to eliminate duplicates Z: 22 11.503 1.656 0.514 0.554 1.000 0.619 CA 0.950 22 residues pruned to eliminate duplicates Z: 16 20.824 1.808 1.045 0.918 1.000 0.800 CA 1.026 16 residues pruned to eliminate duplicates Z: 6 10.717 1.855 0.708 0.811 1.000 1.000 CB 1.154 6 residues pruned to eliminate duplicates Z: 19 21.717 1.869 0.724 0.761 0.889 0.556 CB 1.418 23 residues pruned to eliminate duplicates Z: 24 9.413 1.649 0.734 0.362 0.783 0.348 CB 1.017 24 residues pruned to eliminate duplicates Z: 37 20.366 1.741 0.612 0.574 0.972 0.722 CB 1.159 37 residues pruned to eliminate duplicates Z: 18 16.406 1.701 0.713 0.731 0.941 0.706 CB 1.179 18 residues pruned to eliminate duplicates Z: 16 19.104 1.761 0.795 0.853 0.933 0.733 CB 1.235 16 residues pruned to eliminate duplicates Z: 22 5.261 1.401 0.609 0.252 0.714 0.476 CB 0.949 22 residues pruned to eliminate duplicates Z: 12 15.427 1.682 0.831 0.793 0.909 0.727 CA 1.285 11 residues pruned to eliminate duplicates Z: 7 2.834 1.503 0.333 0.515 0.833 0.667 CB 0.682 Z: 13 19.983 1.790 0.809 0.901 1.000 0.833 CB 1.271 13 residues pruned to eliminate duplicates Z: 15 11.969 1.703 0.361 0.847 1.000 0.786 CB 1.025 15 residues pruned to eliminate duplicates Z: 12 13.019 1.700 0.733 0.817 0.909 0.818 CA 1.113 12 residues pruned to eliminate duplicates Z: 10 3.344 1.698 0.726 0.164 0.667 0.222 CB 0.859 7 residues pruned to eliminate duplicates Z: 15 14.684 1.654 0.602 0.819 1.000 0.786 CA 1.123 15 residues pruned to eliminate duplicates Z: 8 10.577 1.678 0.923 0.611 0.857 0.857 CB 1.301 Z: 12 15.933 1.771 0.908 0.768 0.909 0.455 CB 1.233 12 residues pruned to eliminate duplicates Z: 16 14.233 1.825 0.461 0.894 1.000 0.933 CA 0.989 16 residues pruned to eliminate duplicates Z: 6 4.066 1.452 0.550 0.379 0.800 0.800 CB 1.149 5 residues pruned to eliminate duplicates Z: 8 2.818 1.316 0.204 0.314 1.000 0.571 CB 0.825 Z: 14 16.780 1.755 0.572 0.807 1.000 0.846 CA 1.290 14 residues pruned to eliminate duplicates Z: 10 6.170 1.330 0.592 0.446 1.000 0.667 CA 1.027 10 residues pruned to eliminate duplicates Z: 13 19.607 1.732 0.936 0.815 1.000 0.417 CB 1.283 13 residues pruned to eliminate duplicates Z: 12 18.982 1.783 0.963 0.905 1.000 0.909 CB 1.163 12 residues pruned to eliminate duplicates Z: 9 8.780 1.639 0.691 0.823 0.875 0.875 CB 0.968 9 residues pruned to eliminate duplicates Z: 17 16.981 1.839 0.494 0.901 1.000 0.750 CA 1.103 17 residues pruned to eliminate duplicates Z: 17 12.506 1.654 0.475 0.849 0.938 0.750 CB 1.014 17 residues pruned to eliminate duplicates Z: 51 26.440 1.786 0.717 0.565 0.920 0.500 CB 1.244 51 residues pruned to eliminate duplicates Z: 18 16.485 1.750 0.706 0.687 1.000 0.588 CB 1.128 18 residues pruned to eliminate duplicates Z: 6 3.470 1.627 -0.066 0.458 1.000 0.400 CB 1.067 5 residues pruned to eliminate duplicates Z: 12 6.755 1.699 0.569 0.486 0.909 0.636 CA 0.853 12 residues pruned to eliminate duplicates Z: 9 6.776 1.555 0.859 0.850 0.625 0.625 N 0.982 9 residues pruned to eliminate duplicates Z: 20 11.346 1.582 0.914 0.445 0.947 0.684 CB 0.961 19 residues pruned to eliminate duplicates Z: 13 11.401 1.718 0.465 0.496 1.000 0.583 CA 1.313 11 residues pruned to eliminate duplicates Z: 13 7.154 1.409 0.172 0.819 1.000 0.750 CB 0.948 Z: 12 10.806 1.715 0.369 0.898 1.000 0.818 CA 0.993 12 residues pruned to eliminate duplicates Z: 11 17.236 1.781 1.131 0.857 0.900 0.600 CB 1.176 11 residues pruned to eliminate duplicates Z: 6 4.152 1.731 0.122 0.728 0.800 0.600 CB 0.973 6 residues pruned to eliminate duplicates Z: 11 8.217 1.549 0.533 0.583 0.800 0.700 CB 1.262 11 residues pruned to eliminate duplicates Z: 6 6.750 1.611 0.761 0.735 1.000 0.800 CA 0.861 6 residues pruned to eliminate duplicates Z: 24 14.747 1.596 0.662 0.728 1.000 0.696 CB 0.944 24 residues pruned to eliminate duplicates Z: 9 10.183 1.681 0.378 0.899 1.000 0.875 CB 1.111 9 residues pruned to eliminate duplicates Z: 13 8.556 1.552 0.695 0.708 0.750 0.333 CB 1.036 13 residues pruned to eliminate duplicates Z: 11 18.467 1.802 0.842 0.866 1.000 0.700 CA 1.288 11 residues pruned to eliminate duplicates Z: 19 24.912 1.840 1.006 0.728 1.000 0.722 CA 1.296 25 residues pruned to eliminate duplicates Z: 7 12.276 1.715 1.008 0.726 1.000 0.667 CA 1.187 7 residues pruned to eliminate duplicates Z: 25 23.753 1.814 0.991 0.667 0.917 0.625 CA 1.254 25 residues pruned to eliminate duplicates Z: 8 5.498 1.556 1.092 0.291 0.714 0.286 C 1.130 8 residues pruned to eliminate duplicates Z: 14 15.948 1.858 0.760 0.819 0.846 0.692 CA 1.213 14 residues pruned to eliminate duplicates Z: 13 7.154 1.648 0.082 0.888 1.000 0.917 CB 0.835 13 residues pruned to eliminate duplicates Z: 15 19.904 1.870 0.716 0.920 1.000 0.714 CB 1.168 15 residues pruned to eliminate duplicates Z: 14 14.032 1.817 0.537 0.863 0.923 0.692 CA 1.108 14 residues pruned to eliminate duplicates Z: 36 16.719 1.705 0.764 0.497 0.914 0.543 CB 1.031 36 residues pruned to eliminate duplicates Z: 6 4.090 1.590 0.104 0.568 0.800 0.600 CB 1.220 6 residues pruned to eliminate duplicates Z: 20 9.937 1.594 0.614 0.428 0.842 0.421 N 1.134 22 residues pruned to eliminate duplicates Z: 13 8.753 1.744 0.456 0.556 0.833 0.417 CB 1.131 13 residues pruned to eliminate duplicates Z: 14 14.015 1.585 0.726 0.765 1.000 0.692 CB 1.123 14 residues pruned to eliminate duplicates Z: 12 7.918 1.667 0.130 0.734 0.909 0.818 CA 1.130 12 residues pruned to eliminate duplicates Z: 7 3.157 1.313 0.680 0.365 0.667 0.333 C 1.013 6 residues pruned to eliminate duplicates Z: 6 3.354 1.420 0.296 0.596 1.000 0.600 CB 0.744 Z: 14 15.415 1.649 0.867 0.877 1.000 0.769 CB 1.009 14 residues pruned to eliminate duplicates Z: 7 2.730 1.477 0.061 0.630 0.833 0.833 CB 0.755 3 residues pruned to eliminate duplicates Z: 15 13.633 1.746 0.237 0.907 1.000 0.929 CA 1.199 15 residues pruned to eliminate duplicates Z: 17 22.035 1.711 1.220 0.942 1.000 0.750 CA 1.005 17 residues pruned to eliminate duplicates Z: 38 22.710 1.800 0.650 0.644 0.973 0.595 CB 1.130 38 residues pruned to eliminate duplicates Z: 14 17.893 1.720 0.890 0.837 0.923 0.462 CB 1.237 14 residues pruned to eliminate duplicates Z: 12 13.251 1.718 0.917 0.860 0.909 0.727 CB 0.982 12 residues pruned to eliminate duplicates Z: 16 26.321 1.846 1.155 0.917 1.000 0.800 CB 1.205 16 residues pruned to eliminate duplicates Z: 10 14.862 1.756 0.828 0.639 1.000 0.778 CA 1.355 14 residues pruned to eliminate duplicates Z: 11 8.999 1.522 0.712 0.859 0.900 0.800 CB 0.893 Z: 10 7.065 1.501 0.532 0.326 1.000 0.333 N 1.239 15 residues pruned to eliminate duplicates Z: 16 16.369 1.811 0.682 0.860 1.000 0.667 CA 1.020 16 residues pruned to eliminate duplicates Z: 8 2.715 1.752 0.058 0.457 0.857 0.571 CB 0.675 8 residues pruned to eliminate duplicates Z: 8 11.187 1.692 0.548 0.896 1.000 1.000 CB 1.157 8 residues pruned to eliminate duplicates Z: 7 10.858 1.664 0.771 0.838 1.000 0.667 CB 1.124 7 residues pruned to eliminate duplicates Z: 17 22.056 1.683 1.088 0.803 1.000 0.562 CB 1.204 17 residues pruned to eliminate duplicates Z: 19 25.934 1.823 0.847 0.937 1.000 0.778 CB 1.262 19 residues pruned to eliminate duplicates Z: 11 16.548 1.717 1.046 0.826 1.000 0.900 CA 1.124 11 residues pruned to eliminate duplicates Z: 9 3.075 1.609 0.792 0.292 0.750 0.625 CB 0.635 Z: 15 7.779 1.767 0.320 0.852 0.857 0.643 CA 0.769 15 residues pruned to eliminate duplicates 415 residues left after pruning, divided into chains as follows: A: 21 B: 8 C: 17 D: 84 E: 23 F: 8 G: 17 H: 79 I: 50 J: 15 K: 13 L: 23 M: 10 N: 28 O: 19 CC for partial structure against native data = 37.27 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.295, Contrast = 0.298, Connect. = 0.600 for dens.mod. cycle 1 = 0.294, Contrast = 0.350, Connect. = 0.633 for dens.mod. cycle 2 = 0.294, Contrast = 0.421, Connect. = 0.675 for dens.mod. cycle 3 = 0.292, Contrast = 0.433, Connect. = 0.682 for dens.mod. cycle 4 = 0.290, Contrast = 0.443, Connect. = 0.686 for dens.mod. cycle 5 = 0.289, Contrast = 0.449, Connect. = 0.688 for dens.mod. cycle 6 = 0.289, Contrast = 0.454, Connect. = 0.692 for dens.mod. cycle 7 = 0.289, Contrast = 0.457, Connect. = 0.693 for dens.mod. cycle 8 = 0.289, Contrast = 0.460, Connect. = 0.695 for dens.mod. cycle 9 = 0.289, Contrast = 0.462, Connect. = 0.696 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2223 peaks > 0.5 sigma used to seed fragment search Space for about 554 unique residues taking solvent into account 428 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 19.174 1.925 0.436 0.824 1.000 0.667 CA 1.353 B: 15 14.239 1.962 0.164 0.850 0.929 0.786 CA 1.329 15 residues pruned to eliminate duplicates C: 9 20.789 1.977 0.851 0.897 1.000 0.750 CA 1.437 8 residues pruned to eliminate duplicates D: 24 12.727 1.803 0.855 0.494 0.696 0.435 CB 1.147 E: 12 11.286 1.753 0.279 0.822 0.818 0.818 CA 1.403 F: 16 13.824 1.944 0.521 0.787 0.733 0.667 CA 1.279 16 residues pruned to eliminate duplicates G: 13 14.659 1.896 0.455 0.844 0.917 0.750 CB 1.245 H: 32 11.681 1.660 0.468 0.392 0.903 0.452 CA 1.068 4 residues pruned to eliminate duplicates I: 16 17.162 1.865 0.506 0.888 1.000 0.533 CA 1.136 15 residues pruned to eliminate duplicates J: 23 11.622 1.728 0.447 0.457 0.909 0.545 CB 1.140 K: 13 10.664 1.725 0.448 0.830 0.917 0.833 CB 1.011 11 residues pruned to eliminate duplicates L: 8 12.337 1.807 0.535 0.898 1.000 0.857 CA 1.202 M: 7 10.406 1.627 0.646 0.706 1.000 0.667 CA 1.314 N: 17 17.793 1.760 0.569 0.809 1.000 0.812 CA 1.231 O: 9 8.358 1.716 0.730 0.620 0.875 0.750 CB 1.016 P: 11 9.380 1.908 0.542 0.399 0.800 0.500 CB 1.402 Q: 18 16.630 1.756 0.744 0.841 0.882 0.765 CA 1.113 R: 17 18.189 1.820 0.574 0.908 1.000 0.688 CA 1.127 S: 15 15.938 1.818 0.390 0.840 1.000 0.571 CA 1.258 15 residues pruned to eliminate duplicates T: 23 18.050 1.633 0.510 0.923 1.000 0.955 CA 1.097 18 residues pruned to eliminate duplicates U: 9 13.620 1.936 0.483 0.893 1.000 1.000 CA 1.204 11 residues pruned to eliminate duplicates V: 8 8.555 1.581 0.564 0.769 0.857 0.429 N 1.202 W: 17 23.812 1.774 1.022 0.912 0.938 0.812 CA 1.254 17 residues pruned to eliminate duplicates X: 17 20.925 1.986 0.571 0.779 0.938 0.688 CA 1.397 18 residues pruned to eliminate duplicates Y: 11 13.343 1.947 0.370 0.889 1.000 0.900 CA 1.139 11 residues pruned to eliminate duplicates Z: 7 4.706 1.882 0.168 0.530 0.833 0.500 CA 1.018 7 residues pruned to eliminate duplicates Z: 7 6.154 1.558 0.448 0.769 0.833 0.667 CB 1.053 6 residues pruned to eliminate duplicates Z: 19 14.209 1.767 0.431 0.829 0.889 0.722 CA 1.120 19 residues pruned to eliminate duplicates Z: 9 15.829 1.699 0.745 0.896 1.000 0.750 CA 1.352 8 residues pruned to eliminate duplicates Z: 16 16.816 1.854 0.748 0.921 1.000 0.667 CB 0.943 16 residues pruned to eliminate duplicates Z: 21 14.263 1.670 0.208 0.920 1.000 0.950 CB 1.113 21 residues pruned to eliminate duplicates Z: 12 26.957 1.978 1.059 0.930 1.000 0.545 CA 1.396 12 residues pruned to eliminate duplicates Z: 15 20.174 1.866 0.748 0.904 1.000 0.929 CA 1.177 5 residues pruned to eliminate duplicates Z: 16 17.456 1.746 0.645 0.764 1.000 0.667 CA 1.242 16 residues pruned to eliminate duplicates Z: 12 15.290 1.796 0.736 0.909 0.909 0.818 CA 1.154 Z: 12 11.478 1.824 0.159 0.883 1.000 1.000 CB 1.183 12 residues pruned to eliminate duplicates Z: 21 16.739 1.761 0.415 0.879 0.950 0.950 CB 1.147 21 residues pruned to eliminate duplicates Z: 16 21.292 1.844 0.747 0.937 1.000 0.733 CA 1.187 16 residues pruned to eliminate duplicates Z: 11 8.841 1.792 0.675 0.509 0.900 0.600 CB 1.025 11 residues pruned to eliminate duplicates Z: 22 8.669 1.677 0.292 0.398 0.857 0.571 CB 1.134 22 residues pruned to eliminate duplicates Z: 15 17.160 1.831 0.565 0.895 0.857 0.643 CB 1.338 13 residues pruned to eliminate duplicates Z: 23 13.612 1.721 0.519 0.480 0.909 0.500 CA 1.247 Z: 15 23.005 1.816 0.966 0.929 1.000 0.714 CA 1.205 15 residues pruned to eliminate duplicates Z: 20 20.933 1.787 0.895 0.873 0.947 0.842 CB 1.090 21 residues pruned to eliminate duplicates Z: 7 11.128 1.742 0.414 0.859 1.000 1.000 CB 1.358 Z: 7 2.714 1.446 0.396 0.680 0.833 0.500 CB 0.558 Z: 6 2.731 1.657 0.533 0.292 0.600 0.600 N 1.011 Z: 13 17.694 1.779 0.878 0.839 0.917 0.500 CA 1.245 7 residues pruned to eliminate duplicates Z: 8 11.448 1.797 0.520 0.880 1.000 1.000 CA 1.148 8 residues pruned to eliminate duplicates Z: 16 13.897 1.796 0.505 0.742 0.933 0.733 CB 1.144 14 residues pruned to eliminate duplicates Z: 17 25.138 1.771 1.088 0.924 1.000 0.812 CB 1.193 17 residues pruned to eliminate duplicates Z: 16 27.573 1.934 1.008 0.852 0.933 0.533 CA 1.453 16 residues pruned to eliminate duplicates Z: 12 8.398 1.570 0.572 0.508 0.818 0.727 N 1.244 Z: 15 14.995 1.712 0.615 0.871 1.000 0.857 CA 1.058 15 residues pruned to eliminate duplicates Z: 13 17.449 1.865 0.511 0.844 1.000 0.750 CA 1.330 14 residues pruned to eliminate duplicates Z: 19 12.793 1.757 0.513 0.425 0.889 0.556 CB 1.380 23 residues pruned to eliminate duplicates Z: 6 10.087 1.869 0.815 0.771 0.800 0.400 CA 1.308 6 residues pruned to eliminate duplicates Z: 17 18.222 1.763 0.772 0.889 1.000 0.938 CA 1.050 16 residues pruned to eliminate duplicates Z: 21 19.951 1.747 0.668 0.882 0.950 0.750 CB 1.166 21 residues pruned to eliminate duplicates Z: 11 17.523 1.905 0.843 0.856 0.900 0.800 CB 1.294 8 residues pruned to eliminate duplicates Z: 14 16.833 1.806 1.047 0.911 1.000 0.769 CA 0.895 Z: 8 6.287 1.719 0.635 0.596 1.000 0.571 CB 0.771 9 residues pruned to eliminate duplicates Z: 19 11.446 1.714 0.454 0.444 0.944 0.667 CB 1.214 18 residues pruned to eliminate duplicates Z: 21 14.656 1.738 0.685 0.428 0.950 0.550 CB 1.269 20 residues pruned to eliminate duplicates Z: 53 30.674 1.882 0.739 0.631 0.923 0.615 CB 1.244 32 residues pruned to eliminate duplicates Z: 7 4.796 1.734 0.574 0.817 0.667 0.667 CB 0.817 Z: 16 16.881 1.752 0.747 0.907 1.000 0.667 CA 1.012 16 residues pruned to eliminate duplicates Z: 10 16.235 1.872 0.921 0.770 0.889 0.444 CB 1.333 10 residues pruned to eliminate duplicates Z: 17 12.405 1.704 0.391 0.904 1.000 0.875 CA 0.932 17 residues pruned to eliminate duplicates Z: 11 13.918 1.811 0.614 0.859 1.000 0.700 CA 1.109 11 residues pruned to eliminate duplicates Z: 12 17.394 1.789 0.893 0.942 1.000 0.909 CA 1.074 12 residues pruned to eliminate duplicates Z: 19 16.240 1.675 0.584 0.765 1.000 0.556 CA 1.141 19 residues pruned to eliminate duplicates Z: 12 17.659 1.774 0.829 0.862 1.000 0.727 CA 1.205 Z: 6 11.314 2.113 0.207 0.894 1.000 1.000 CA 1.423 6 residues pruned to eliminate duplicates Z: 23 14.191 1.788 0.301 0.656 0.864 0.591 CA 1.303 23 residues pruned to eliminate duplicates Z: 11 14.432 1.766 0.985 0.910 0.900 0.600 CA 1.026 11 residues pruned to eliminate duplicates Z: 11 16.719 1.770 0.887 0.907 1.000 0.600 CB 1.126 11 residues pruned to eliminate duplicates Z: 15 17.257 1.780 0.641 0.874 1.000 0.929 CA 1.149 11 residues pruned to eliminate duplicates Z: 11 9.500 1.680 0.425 0.896 1.000 0.800 CB 0.899 Z: 17 10.100 1.587 0.428 0.536 1.000 0.500 CA 1.076 12 residues pruned to eliminate duplicates Z: 12 12.641 1.634 0.749 0.572 1.000 0.818 CB 1.244 15 residues pruned to eliminate duplicates Z: 17 17.945 1.740 0.615 0.907 1.000 0.750 CB 1.134 17 residues pruned to eliminate duplicates Z: 28 19.763 1.781 0.582 0.710 0.926 0.667 CA 1.205 45 residues pruned to eliminate duplicates Z: 16 22.505 1.827 0.902 0.942 1.000 0.867 CA 1.160 17 residues pruned to eliminate duplicates Z: 14 16.358 1.776 0.530 0.866 1.000 0.692 CA 1.223 14 residues pruned to eliminate duplicates Z: 7 3.819 1.491 0.164 0.600 0.833 0.500 CA 0.980 Z: 16 10.667 1.728 0.276 0.821 0.867 0.733 CA 1.091 16 residues pruned to eliminate duplicates Z: 8 11.799 1.710 0.526 0.871 1.000 0.857 CA 1.247 7 residues pruned to eliminate duplicates Z: 21 17.911 1.722 0.621 0.915 1.000 0.700 CB 1.015 21 residues pruned to eliminate duplicates Z: 14 19.263 1.749 0.779 0.796 1.000 0.538 CB 1.324 12 residues pruned to eliminate duplicates Z: 12 14.232 1.865 0.382 0.906 1.000 0.909 CB 1.184 12 residues pruned to eliminate duplicates Z: 12 9.080 1.779 0.263 0.469 0.909 0.727 N 1.384 12 residues pruned to eliminate duplicates Z: 18 9.305 1.586 0.582 0.458 0.824 0.529 CB 1.140 18 residues pruned to eliminate duplicates Z: 48 22.204 1.852 0.480 0.588 0.915 0.660 CB 1.187 48 residues pruned to eliminate duplicates Z: 7 4.296 1.638 0.318 0.525 0.833 0.500 CB 0.951 7 residues pruned to eliminate duplicates Z: 11 16.188 1.787 0.793 0.859 1.000 0.700 CA 1.176 7 residues pruned to eliminate duplicates Z: 11 11.956 1.793 0.685 0.644 1.000 0.900 CB 1.094 12 residues pruned to eliminate duplicates Z: 8 9.740 1.635 0.606 0.777 1.000 0.857 CA 1.098 6 residues pruned to eliminate duplicates Z: 13 11.205 1.628 0.621 0.918 0.917 0.833 CB 0.943 11 residues pruned to eliminate duplicates Z: 7 10.186 1.737 0.687 0.747 1.000 1.000 CB 1.138 Z: 6 10.653 1.542 0.757 0.855 1.000 0.600 CB 1.298 6 residues pruned to eliminate duplicates Z: 11 13.085 1.836 0.479 0.789 0.900 0.900 N 1.313 11 residues pruned to eliminate duplicates Z: 17 15.584 1.816 0.973 0.537 0.938 0.562 CB 1.118 17 residues pruned to eliminate duplicates Z: 17 22.349 1.787 0.896 0.828 0.938 0.562 CA 1.324 16 residues pruned to eliminate duplicates Z: 19 16.481 1.638 0.730 0.761 0.889 0.556 CA 1.222 Z: 16 13.974 1.700 0.562 0.766 0.933 0.600 CA 1.149 16 residues pruned to eliminate duplicates Z: 10 13.158 1.814 0.684 0.912 1.000 1.000 CA 1.017 10 residues pruned to eliminate duplicates Z: 17 10.296 1.806 0.753 0.518 0.750 0.500 CB 1.065 17 residues pruned to eliminate duplicates Z: 11 15.173 1.800 0.852 0.896 1.000 0.700 CB 1.031 11 residues pruned to eliminate duplicates Z: 10 9.678 1.677 0.547 0.846 1.000 0.556 CA 0.924 23 residues pruned to eliminate duplicates Z: 6 6.620 1.660 0.708 0.543 1.000 0.800 CB 1.001 Z: 15 21.555 1.844 0.704 0.842 1.000 0.643 CA 1.366 15 residues pruned to eliminate duplicates Z: 38 21.426 1.745 0.626 0.574 0.919 0.676 CB 1.258 52 residues pruned to eliminate duplicates Z: 10 13.345 1.785 0.630 0.885 1.000 1.000 CA 1.104 10 residues pruned to eliminate duplicates Z: 10 15.733 1.779 0.674 0.844 1.000 1.000 CA 1.310 9 residues pruned to eliminate duplicates Z: 6 4.485 1.641 0.249 0.531 0.800 0.600 O 1.186 6 residues pruned to eliminate duplicates Z: 31 19.161 1.743 0.716 0.511 0.967 0.633 CB 1.197 34 residues pruned to eliminate duplicates Z: 12 16.020 1.798 0.741 0.838 0.909 0.636 CB 1.268 12 residues pruned to eliminate duplicates 7 1.988 1.395 0.274 0.348 0.667 0.333 CB 0.808 ? Z: 8 14.737 1.697 0.851 0.898 1.000 1.000 CA 1.269 7 residues pruned to eliminate duplicates Z: 10 7.900 1.504 0.367 0.776 0.889 0.667 CB 1.130 Z: 7 8.104 1.601 0.717 0.597 1.000 0.667 CA 1.098 7 residues pruned to eliminate duplicates Z: 7 4.502 1.581 0.477 0.396 0.833 0.500 CB 1.054 6 residues pruned to eliminate duplicates Z: 9 5.335 1.442 0.314 0.782 1.000 0.875 CB 0.777 Z: 16 18.244 1.782 0.829 0.836 0.800 0.733 CA 1.352 16 residues pruned to eliminate duplicates Z: 15 20.315 1.848 0.886 0.901 0.929 0.857 CB 1.197 15 residues pruned to eliminate duplicates Z: 6 10.369 1.865 0.484 0.834 1.000 0.600 CA 1.256 6 residues pruned to eliminate duplicates Z: 8 11.264 1.605 1.027 0.868 0.857 0.714 CA 1.116 Z: 16 21.829 1.783 0.923 0.881 0.933 0.533 CA 1.275 16 residues pruned to eliminate duplicates Z: 13 12.821 1.794 0.416 0.901 1.000 0.750 CB 1.040 13 residues pruned to eliminate duplicates Z: 8 4.772 1.671 -0.073 0.766 0.857 0.857 CB 1.074 Z: 15 7.737 1.558 0.451 0.369 0.929 0.357 N 1.133 15 residues pruned to eliminate duplicates Z: 16 26.551 1.986 0.755 0.849 1.000 0.467 CB 1.458 16 residues pruned to eliminate duplicates Z: 8 12.154 1.770 0.463 0.851 1.000 0.714 CA 1.313 8 residues pruned to eliminate duplicates Z: 24 9.571 1.706 0.481 0.581 0.783 0.652 CB 0.933 24 residues pruned to eliminate duplicates Z: 7 7.301 1.862 0.415 0.694 0.833 0.667 CA 1.137 7 residues pruned to eliminate duplicates Z: 6 8.859 1.934 0.168 0.868 1.000 1.000 CA 1.283 6 residues pruned to eliminate duplicates Z: 9 4.626 1.395 0.218 0.775 1.000 0.750 CB 0.755 9 residues pruned to eliminate duplicates Z: 10 13.921 1.697 0.681 0.888 1.000 1.000 CA 1.172 10 residues pruned to eliminate duplicates Z: 9 14.117 1.672 0.640 0.825 1.000 0.875 CA 1.373 9 residues pruned to eliminate duplicates Z: 16 17.399 1.820 0.723 0.892 1.000 0.800 CA 1.028 16 residues pruned to eliminate duplicates Z: 22 9.941 1.629 0.294 0.429 0.952 0.762 CB 1.163 18 residues pruned to eliminate duplicates Z: 16 14.842 1.782 0.717 0.826 0.867 0.533 CB 1.090 16 residues pruned to eliminate duplicates Z: 8 14.984 1.738 0.751 0.881 1.000 0.857 CA 1.347 8 residues pruned to eliminate duplicates Z: 6 2.631 1.548 0.187 0.407 0.600 0.400 CB 1.177 Z: 8 8.188 2.004 0.090 0.900 1.000 1.000 CA 1.012 8 residues pruned to eliminate duplicates Z: 15 18.788 1.810 0.743 0.892 1.000 0.714 CB 1.143 15 residues pruned to eliminate duplicates Z: 7 4.724 1.602 0.130 0.702 0.833 0.500 CA 1.064 7 residues pruned to eliminate duplicates Z: 11 10.181 1.555 0.489 0.855 0.900 0.400 CA 1.139 8 residues pruned to eliminate duplicates Z: 15 13.576 1.733 0.386 0.870 0.929 0.500 CB 1.187 15 residues pruned to eliminate duplicates Z: 9 8.641 1.713 0.514 0.768 0.875 0.625 CA 1.062 9 residues pruned to eliminate duplicates Z: 10 9.231 1.735 0.295 0.816 1.000 0.667 CA 1.040 10 residues pruned to eliminate duplicates Z: 11 15.867 1.792 0.987 0.851 1.000 0.700 CA 1.043 11 residues pruned to eliminate duplicates Z: 8 13.671 1.668 0.864 0.875 1.000 0.714 CB 1.209 8 residues pruned to eliminate duplicates Z: 9 6.571 1.417 0.297 0.665 1.000 0.750 O 1.085 Z: 7 3.880 1.529 0.992 0.734 0.667 0.667 CB 0.632 Z: 10 9.251 1.720 0.642 0.652 0.778 0.333 CA 1.219 8 residues pruned to eliminate duplicates Z: 13 5.669 1.516 0.648 0.271 0.917 0.500 CA 0.927 Z: 16 20.604 1.815 0.871 0.902 1.000 0.667 CA 1.118 16 residues pruned to eliminate duplicates Z: 11 12.062 1.605 0.713 0.858 0.900 0.400 CA 1.135 11 residues pruned to eliminate duplicates Z: 17 14.796 1.723 0.461 0.731 0.938 0.562 CA 1.273 19 residues pruned to eliminate duplicates Z: 15 19.112 1.824 0.598 0.877 1.000 0.571 CA 1.273 15 residues pruned to eliminate duplicates Z: 9 10.149 1.621 0.407 0.728 1.000 0.875 CA 1.281 9 residues pruned to eliminate duplicates Z: 9 2.524 1.455 0.414 0.303 0.750 0.500 CB 0.720 9 residues pruned to eliminate duplicates Z: 15 16.264 1.795 0.567 0.802 0.929 0.714 CA 1.278 15 residues pruned to eliminate duplicates Z: 7 2.246 1.671 0.154 0.294 0.667 0.667 CB 0.898 Z: 16 15.940 1.653 0.715 0.805 0.933 0.467 CB 1.192 16 residues pruned to eliminate duplicates Z: 7 6.988 1.483 0.649 0.889 1.000 0.833 CB 0.840 Z: 11 9.088 1.729 0.254 0.861 1.000 0.800 CA 0.975 11 residues pruned to eliminate duplicates Z: 23 20.590 1.950 0.698 0.691 0.864 0.636 CA 1.289 23 residues pruned to eliminate duplicates Z: 11 8.864 1.777 0.198 0.857 1.000 0.800 CA 0.970 11 residues pruned to eliminate duplicates Z: 8 3.307 1.521 0.244 0.292 0.714 0.571 CB 1.168 8 residues pruned to eliminate duplicates Z: 8 6.826 1.700 0.095 0.872 1.000 1.000 CA 1.010 8 residues pruned to eliminate duplicates Z: 11 3.626 1.554 0.479 0.508 0.800 0.600 CB 0.618 11 residues pruned to eliminate duplicates Z: 16 26.690 1.934 1.038 0.831 0.933 0.533 CA 1.408 16 residues pruned to eliminate duplicates Z: 8 9.700 1.901 0.599 0.764 0.714 0.571 CA 1.336 8 residues pruned to eliminate duplicates Z: 17 24.648 1.781 1.009 0.901 1.000 0.812 CA 1.229 17 residues pruned to eliminate duplicates Z: 41 23.303 1.860 0.445 0.630 0.950 0.500 CB 1.277 41 residues pruned to eliminate duplicates Z: 20 8.784 1.807 0.396 0.522 0.842 0.526 CA 0.928 20 residues pruned to eliminate duplicates Z: 9 4.169 1.553 0.127 0.575 0.750 0.625 CB 1.045 9 residues pruned to eliminate duplicates Z: 7 3.553 1.561 0.008 0.784 0.833 0.500 CB 0.861 7 residues pruned to eliminate duplicates Z: 10 7.352 1.571 0.328 0.888 1.000 0.778 CA 0.847 10 residues pruned to eliminate duplicates Z: 12 5.735 1.633 0.482 0.334 0.818 0.545 CB 1.048 12 residues pruned to eliminate duplicates Z: 13 13.713 1.708 0.751 0.896 1.000 0.750 CA 0.948 13 residues pruned to eliminate duplicates Z: 7 4.337 1.635 0.110 0.805 0.833 0.833 CA 0.897 6 1.713 1.342 0.751 0.100 0.600 0.400 O 0.905 ? Z: 12 12.196 1.585 0.837 0.645 1.000 0.909 CB 1.103 11 residues pruned to eliminate duplicates Z: 8 4.843 1.435 0.645 0.578 0.857 0.857 CB 0.839 Z: 7 3.069 1.532 0.071 0.206 0.833 0.333 O 1.298 Z: 9 5.249 1.626 -0.117 0.875 1.000 0.625 CA 0.940 7 residues pruned to eliminate duplicates Z: 22 15.412 1.650 0.577 0.779 0.952 0.667 CB 1.061 17 residues pruned to eliminate duplicates Z: 14 13.635 1.768 0.636 0.778 0.846 0.692 CB 1.209 14 residues pruned to eliminate duplicates Z: 10 5.073 1.508 0.486 0.511 0.778 0.667 CB 0.960 10 residues pruned to eliminate duplicates Z: 8 9.003 1.597 0.742 0.640 1.000 0.429 CA 1.073 8 residues pruned to eliminate duplicates Z: 16 18.007 1.769 0.920 0.876 0.933 0.800 CA 1.066 16 residues pruned to eliminate duplicates Z: 10 7.951 1.523 0.537 0.767 0.889 0.667 CA 1.006 10 residues pruned to eliminate duplicates Z: 11 9.577 1.517 0.379 0.902 1.000 0.800 CA 1.032 11 residues pruned to eliminate duplicates Z: 12 13.798 1.752 0.886 0.861 1.000 0.909 CA 0.925 12 residues pruned to eliminate duplicates Z: 31 11.036 1.646 0.585 0.461 0.833 0.567 CB 0.964 31 residues pruned to eliminate duplicates Z: 11 8.180 1.531 0.543 0.850 0.900 0.400 CB 0.901 11 residues pruned to eliminate duplicates Z: 10 12.378 1.701 0.699 0.759 1.000 0.778 CB 1.134 10 residues pruned to eliminate duplicates Z: 10 6.815 1.604 0.636 0.793 0.778 0.444 CB 0.861 19 residues pruned to eliminate duplicates Z: 8 4.073 1.714 0.387 0.275 0.714 0.286 CB 1.169 Z: 24 19.658 1.816 0.579 0.623 0.913 0.652 CA 1.395 28 residues pruned to eliminate duplicates Z: 9 5.276 1.447 0.480 0.663 0.875 0.750 CB 0.856 6 residues pruned to eliminate duplicates Z: 7 2.532 1.185 0.701 0.494 1.000 0.833 CB 0.516 Z: 6 5.907 1.572 0.436 0.818 0.800 0.600 CB 1.110 6 residues pruned to eliminate duplicates Z: 14 8.621 1.653 0.262 0.647 1.000 0.846 CA 1.000 14 residues pruned to eliminate duplicates Z: 21 13.108 1.650 0.353 0.829 0.950 0.600 CB 1.040 21 residues pruned to eliminate duplicates Z: 15 8.004 1.571 0.646 0.804 0.857 0.571 CB 0.740 7 residues pruned to eliminate duplicates Z: 14 18.616 1.819 0.872 0.831 0.923 0.769 CA 1.234 14 residues pruned to eliminate duplicates Z: 17 15.881 1.747 0.456 0.798 0.938 0.500 CB 1.283 17 residues pruned to eliminate duplicates Z: 17 18.453 1.739 0.891 0.818 0.875 0.500 CA 1.217 17 residues pruned to eliminate duplicates Z: 17 8.229 1.693 0.804 0.519 0.875 0.688 CB 0.755 8 residues pruned to eliminate duplicates Z: 16 20.761 1.872 0.675 0.862 0.933 0.733 CA 1.345 16 residues pruned to eliminate duplicates Z: 21 18.610 1.721 0.574 0.941 0.950 0.850 CB 1.122 21 residues pruned to eliminate duplicates Z: 12 10.069 1.593 0.429 0.750 1.000 0.727 CB 1.066 5 residues pruned to eliminate duplicates Z: 9 3.865 1.822 -0.088 0.548 0.750 0.750 CA 1.046 5 residues pruned to eliminate duplicates Z: 7 5.290 1.604 0.410 0.769 1.000 0.667 CB 0.752 6 residues pruned to eliminate duplicates Z: 21 7.725 1.554 0.682 0.305 0.850 0.350 CB 0.966 17 residues pruned to eliminate duplicates Z: 9 6.257 1.480 0.111 0.577 1.000 0.500 O 1.249 Z: 14 7.645 1.718 0.695 0.478 0.692 0.385 CB 1.075 14 residues pruned to eliminate duplicates Z: 6 6.314 1.556 0.257 0.826 1.000 0.800 CA 1.088 6 residues pruned to eliminate duplicates Z: 37 20.409 1.781 0.662 0.527 0.861 0.611 CA 1.299 29 residues pruned to eliminate duplicates Z: 9 4.648 1.587 0.206 0.597 1.000 0.625 CB 0.783 8 residues pruned to eliminate duplicates Z: 13 8.818 1.555 0.743 0.387 1.000 0.583 CA 1.059 9 residues pruned to eliminate duplicates Z: 14 17.148 1.756 0.725 0.824 1.000 0.462 CA 1.186 14 residues pruned to eliminate duplicates Z: 9 3.033 1.464 0.376 0.660 0.875 0.625 CB 0.524 9 residues pruned to eliminate duplicates Z: 14 4.949 1.567 0.142 0.428 0.923 0.615 CA 0.895 14 residues pruned to eliminate duplicates Z: 6 6.250 1.710 0.042 0.793 1.000 0.800 CB 1.213 5 residues pruned to eliminate duplicates Z: 6 6.019 1.677 0.391 0.522 1.000 0.400 CB 1.129 Z: 9 4.825 1.492 0.395 0.722 0.750 0.250 CB 0.895 9 residues pruned to eliminate duplicates Z: 15 17.824 1.794 0.500 0.848 1.000 0.786 CB 1.313 15 residues pruned to eliminate duplicates Z: 6 7.631 1.835 0.642 0.732 0.800 0.600 CA 1.150 6 residues pruned to eliminate duplicates Z: 13 9.800 1.773 0.480 0.894 0.917 0.917 CA 0.844 13 residues pruned to eliminate duplicates Z: 7 4.698 1.468 0.625 0.477 1.000 0.833 CB 0.823 Z: 16 7.132 1.642 0.218 0.421 0.867 0.667 CA 1.153 16 residues pruned to eliminate duplicates Z: 12 17.100 1.820 0.839 0.891 1.000 0.909 CA 1.108 12 residues pruned to eliminate duplicates Z: 14 15.130 1.656 0.763 0.783 0.846 0.615 CB 1.324 14 residues pruned to eliminate duplicates Z: 15 19.868 1.814 0.682 0.866 1.000 0.571 CB 1.274 15 residues pruned to eliminate duplicates Z: 21 17.294 1.659 0.655 0.841 0.950 0.700 CB 1.105 21 residues pruned to eliminate duplicates 6 1.949 1.376 0.426 0.286 0.600 0.200 CB 0.942 ? Z: 10 20.666 1.916 1.161 0.835 1.000 0.556 CB 1.246 18 residues pruned to eliminate duplicates Z: 7 2.246 1.640 0.167 0.403 0.833 0.500 CB 0.636 7 residues pruned to eliminate duplicates Z: 21 12.143 1.678 0.412 0.397 0.950 0.550 CB 1.344 21 residues pruned to eliminate duplicates Z: 10 11.129 1.587 0.659 0.852 0.889 0.667 CA 1.172 10 residues pruned to eliminate duplicates Z: 24 11.965 1.645 0.525 0.486 0.870 0.478 CB 1.159 24 residues pruned to eliminate duplicates Z: 38 19.518 1.751 0.573 0.563 0.865 0.595 CA 1.267 38 residues pruned to eliminate duplicates Z: 12 10.343 1.546 0.489 0.861 0.909 0.545 CA 1.095 11 residues pruned to eliminate duplicates Z: 23 12.747 1.719 0.462 0.579 0.818 0.500 CA 1.225 23 residues pruned to eliminate duplicates 6 1.553 1.441 0.360 0.851 0.800 0.600 CA 0.328 ? Z: 6 2.146 1.437 0.585 0.757 0.800 0.600 CB 0.419 Z: 10 10.194 1.832 0.813 0.481 0.889 0.333 CB 1.173 10 residues pruned to eliminate duplicates Z: 7 4.412 1.497 0.855 0.292 0.833 0.333 N 0.983 Z: 9 5.965 1.573 0.584 0.504 0.750 0.625 CB 1.124 Z: 14 15.772 1.771 0.839 0.557 0.923 0.923 CA 1.376 14 residues pruned to eliminate duplicates Z: 12 3.915 1.236 0.429 0.397 1.000 0.545 CB 0.745 Z: 21 19.547 1.705 1.016 0.912 0.850 0.550 CB 1.059 21 residues pruned to eliminate duplicates Z: 6 3.249 1.617 -0.060 0.694 0.800 0.600 CB 1.001 Z: 11 11.268 1.724 0.529 0.870 1.000 0.900 CA 0.987 11 residues pruned to eliminate duplicates Z: 19 10.790 1.713 0.273 0.681 0.833 0.722 CA 1.185 12 residues pruned to eliminate duplicates Z: 13 13.585 1.664 0.818 0.820 1.000 0.833 CA 0.982 13 residues pruned to eliminate duplicates Z: 10 3.472 1.520 0.233 0.240 0.778 0.556 CB 1.074 Z: 15 21.046 1.762 0.673 0.913 1.000 0.714 CB 1.350 15 residues pruned to eliminate duplicates Z: 6 5.460 1.471 0.897 0.691 0.800 0.600 CB 0.918 Z: 8 10.101 1.654 0.435 0.768 1.000 0.857 CA 1.268 8 residues pruned to eliminate duplicates Z: 15 11.273 1.747 0.338 0.497 1.000 0.786 CA 1.294 15 residues pruned to eliminate duplicates Z: 14 11.280 1.628 0.575 0.643 1.000 0.692 CB 1.068 10 residues pruned to eliminate duplicates Z: 6 2.388 1.569 0.194 0.294 0.600 0.400 CA 1.196 Z: 28 16.795 1.727 0.631 0.575 1.000 0.704 CB 1.067 28 residues pruned to eliminate duplicates Z: 8 2.618 1.565 0.257 0.140 0.714 0.143 CB 1.101 8 residues pruned to eliminate duplicates Z: 14 15.350 1.844 0.695 0.906 1.000 0.846 CA 0.968 14 residues pruned to eliminate duplicates Z: 28 10.104 1.621 0.870 0.430 0.778 0.481 CB 0.887 28 residues pruned to eliminate duplicates Z: 13 10.079 1.647 0.602 0.530 0.833 0.667 CA 1.285 13 residues pruned to eliminate duplicates Z: 8 6.874 1.584 0.673 0.745 0.714 0.571 CA 1.102 8 residues pruned to eliminate duplicates Z: 14 18.629 1.756 1.026 0.843 0.846 0.462 CB 1.277 14 residues pruned to eliminate duplicates Z: 19 11.912 1.821 0.340 0.686 0.944 0.667 CA 1.028 16 residues pruned to eliminate duplicates Z: 17 26.097 1.805 0.962 0.903 1.000 0.750 CA 1.314 17 residues pruned to eliminate duplicates Z: 16 13.950 1.647 0.502 0.858 0.933 0.600 CA 1.148 16 residues pruned to eliminate duplicates Z: 7 7.516 1.740 0.389 0.825 1.000 1.000 CB 0.958 7 residues pruned to eliminate duplicates Z: 25 22.632 1.774 0.670 0.683 0.917 0.667 CB 1.438 23 residues pruned to eliminate duplicates Z: 12 6.409 1.472 0.585 0.415 0.909 0.455 CB 0.996 12 residues pruned to eliminate duplicates Z: 8 4.863 1.546 0.262 0.526 0.857 0.429 CA 1.071 7 residues pruned to eliminate duplicates Z: 17 12.104 1.618 0.870 0.551 0.875 0.500 CB 1.087 17 residues pruned to eliminate duplicates Z: 11 2.611 1.382 0.152 0.294 0.900 0.600 CB 0.726 Z: 9 3.160 1.269 0.225 0.458 0.875 0.375 CA 0.857 Z: 7 8.813 1.619 0.420 0.859 1.000 1.000 CA 1.152 7 residues pruned to eliminate duplicates Z: 15 20.910 1.842 0.789 0.836 0.929 0.643 CA 1.367 20 residues pruned to eliminate duplicates Z: 15 13.064 1.856 0.482 0.794 0.786 0.643 CA 1.249 15 residues pruned to eliminate duplicates Z: 7 2.422 1.398 0.952 0.102 0.667 0.333 CA 0.903 Using tripeptides from previous cycle as seeds Z: 17 15.751 1.713 0.339 0.919 1.000 0.750 CB 1.209 16 residues pruned to eliminate duplicates Z: 21 15.271 1.718 0.329 0.908 0.950 0.900 CA 1.118 21 residues pruned to eliminate duplicates Z: 20 16.441 1.738 0.309 0.908 1.000 0.947 CB 1.178 20 residues pruned to eliminate duplicates Z: 23 18.888 1.706 0.627 0.820 1.000 0.682 CB 1.098 23 residues pruned to eliminate duplicates Z: 20 17.453 1.770 0.463 0.882 0.947 0.632 CB 1.181 20 residues pruned to eliminate duplicates Z: 43 25.552 1.794 0.699 0.583 0.952 0.643 CB 1.254 46 residues pruned to eliminate duplicates Z: 20 17.490 1.786 0.519 0.872 0.947 0.737 CB 1.138 20 residues pruned to eliminate duplicates Z: 17 19.125 1.888 0.477 0.937 0.938 0.812 CA 1.272 17 residues pruned to eliminate duplicates Z: 23 14.704 1.697 0.367 0.811 0.955 0.864 CB 1.079 23 residues pruned to eliminate duplicates Z: 18 21.866 1.868 0.548 0.927 1.000 0.765 CB 1.286 18 residues pruned to eliminate duplicates Z: 15 18.129 1.818 0.600 0.864 0.929 0.571 CB 1.315 15 residues pruned to eliminate duplicates Z: 17 18.607 1.852 0.662 0.910 1.000 0.688 CB 1.072 17 residues pruned to eliminate duplicates Z: 48 25.000 1.764 0.653 0.600 0.915 0.532 CB 1.242 48 residues pruned to eliminate duplicates Z: 19 18.820 1.837 0.880 0.838 0.889 0.778 CB 1.079 21 residues pruned to eliminate duplicates Z: 21 18.824 1.712 0.644 0.922 1.000 0.850 CB 1.052 21 residues pruned to eliminate duplicates Z: 21 21.552 1.801 0.854 0.888 0.950 0.850 CB 1.095 21 residues pruned to eliminate duplicates Z: 23 18.282 1.716 0.777 0.843 0.955 0.727 CB 0.997 23 residues pruned to eliminate duplicates Z: 19 15.793 1.753 0.646 0.855 0.944 0.500 CB 1.008 19 residues pruned to eliminate duplicates Z: 20 22.006 1.824 0.775 0.944 0.947 0.895 CB 1.140 20 residues pruned to eliminate duplicates Z: 8 7.175 1.753 0.652 0.576 0.857 0.714 CB 1.016 8 residues pruned to eliminate duplicates Z: 6 6.971 1.719 0.354 0.654 0.800 0.600 CB 1.451 6 residues pruned to eliminate duplicates Z: 9 7.679 1.668 0.719 0.640 0.875 0.750 CB 0.950 9 residues pruned to eliminate duplicates Z: 8 11.660 1.788 1.004 0.602 1.000 0.571 CB 1.117 8 residues pruned to eliminate duplicates Z: 17 20.442 1.799 0.771 0.913 1.000 0.875 CA 1.135 17 residues pruned to eliminate duplicates Z: 8 10.663 1.775 0.765 0.753 1.000 0.857 CA 1.027 8 residues pruned to eliminate duplicates Z: 17 23.600 1.772 1.032 0.882 1.000 0.625 CA 1.186 17 residues pruned to eliminate duplicates Z: 15 26.044 1.867 1.036 0.923 1.000 0.571 CA 1.287 15 residues pruned to eliminate duplicates Z: 17 23.741 1.795 1.051 0.883 1.000 0.500 CA 1.166 17 residues pruned to eliminate duplicates Z: 16 27.198 1.856 1.128 0.878 1.000 0.933 CA 1.290 16 residues pruned to eliminate duplicates Z: 17 26.349 1.797 1.103 0.934 1.000 0.875 CA 1.216 17 residues pruned to eliminate duplicates Z: 16 23.348 1.832 1.007 0.934 1.000 0.800 CA 1.143 16 residues pruned to eliminate duplicates Z: 15 26.229 1.867 1.046 0.941 1.000 0.643 CA 1.273 15 residues pruned to eliminate duplicates Z: 15 26.055 1.857 1.081 0.923 1.000 0.857 CA 1.267 15 residues pruned to eliminate duplicates Z: 18 23.253 1.793 0.933 0.829 1.000 0.706 CA 1.225 18 residues pruned to eliminate duplicates Z: 15 20.053 1.877 0.790 0.842 1.000 0.714 CA 1.188 15 residues pruned to eliminate duplicates Z: 17 23.648 1.833 0.987 0.865 1.000 0.750 CA 1.189 17 residues pruned to eliminate duplicates Z: 16 22.551 1.853 0.939 0.936 1.000 0.667 CA 1.129 16 residues pruned to eliminate duplicates Z: 11 7.541 1.513 0.685 0.595 0.800 0.400 CB 1.067 11 residues pruned to eliminate duplicates Z: 8 5.079 1.545 0.349 0.441 1.000 0.571 CA 0.979 6 residues pruned to eliminate duplicates Z: 6 3.640 1.597 0.483 0.459 0.800 0.400 CB 0.896 6 residues pruned to eliminate duplicates Z: 9 4.457 1.360 0.814 0.386 0.875 0.375 CB 0.823 9 residues pruned to eliminate duplicates Z: 23 15.525 1.694 0.583 0.661 0.955 0.591 CB 1.114 23 residues pruned to eliminate duplicates Z: 20 13.624 1.710 0.485 0.630 0.895 0.474 CA 1.217 20 residues pruned to eliminate duplicates Z: 17 16.064 1.772 0.538 0.756 0.938 0.562 CB 1.251 17 residues pruned to eliminate duplicates Z: 17 15.284 1.832 0.346 0.796 0.938 0.750 CA 1.276 17 residues pruned to eliminate duplicates Z: 37 21.491 1.806 0.562 0.602 0.861 0.667 CA 1.339 37 residues pruned to eliminate duplicates Z: 15 15.648 1.793 0.524 0.809 0.929 0.714 CA 1.259 15 residues pruned to eliminate duplicates Z: 29 19.397 1.862 0.394 0.687 0.964 0.786 CA 1.234 29 residues pruned to eliminate duplicates Z: 34 16.759 1.748 0.527 0.550 0.909 0.485 CA 1.145 34 residues pruned to eliminate duplicates Z: 22 12.426 1.730 0.414 0.650 0.857 0.524 CA 1.124 22 residues pruned to eliminate duplicates Z: 27 14.582 1.768 0.335 0.563 0.885 0.385 CA 1.289 27 residues pruned to eliminate duplicates Z: 25 16.589 1.769 0.303 0.667 1.000 0.583 CA 1.259 25 residues pruned to eliminate duplicates Z: 22 11.363 1.702 0.179 0.658 0.905 0.619 CB 1.179 22 residues pruned to eliminate duplicates Z: 20 12.139 1.698 0.271 0.644 0.895 0.579 CB 1.262 20 residues pruned to eliminate duplicates Z: 38 18.906 1.792 0.360 0.573 0.919 0.703 CA 1.293 38 residues pruned to eliminate duplicates Z: 21 15.917 1.817 0.245 0.721 1.000 0.600 CA 1.289 21 residues pruned to eliminate duplicates Z: 27 15.466 1.762 0.430 0.588 0.923 0.538 CB 1.198 27 residues pruned to eliminate duplicates Z: 26 22.223 1.841 0.674 0.709 0.960 0.720 CA 1.242 26 residues pruned to eliminate duplicates Z: 21 20.014 1.833 0.550 0.724 1.000 0.550 CB 1.287 21 residues pruned to eliminate duplicates Z: 10 9.625 1.682 0.457 0.600 1.000 0.556 CA 1.189 10 residues pruned to eliminate duplicates Z: 7 3.970 1.752 0.325 0.391 0.667 0.167 CB 1.175 7 residues pruned to eliminate duplicates Z: 8 4.663 1.524 0.823 0.413 0.571 0.429 CB 1.216 8 residues pruned to eliminate duplicates Z: 17 15.797 1.751 0.748 0.557 0.938 0.812 CA 1.302 17 residues pruned to eliminate duplicates Z: 38 28.953 1.890 0.749 0.631 0.946 0.703 CA 1.346 38 residues pruned to eliminate duplicates Z: 70 32.080 1.844 0.670 0.598 0.928 0.638 CB 1.232 70 residues pruned to eliminate duplicates Z: 58 23.593 1.753 0.653 0.526 0.825 0.491 CB 1.275 58 residues pruned to eliminate duplicates Z: 38 19.464 1.759 0.506 0.573 0.865 0.649 CB 1.302 38 residues pruned to eliminate duplicates Z: 55 32.293 1.831 0.888 0.570 0.963 0.667 CB 1.234 56 residues pruned to eliminate duplicates Z: 6 4.031 1.486 0.649 0.674 0.800 0.400 CA 0.783 6 residues pruned to eliminate duplicates Z: 54 27.077 1.819 0.757 0.548 0.906 0.547 CB 1.226 54 residues pruned to eliminate duplicates Z: 45 19.977 1.768 0.653 0.438 0.818 0.545 CB 1.343 45 residues pruned to eliminate duplicates Z: 23 14.828 1.744 0.660 0.615 0.955 0.773 CA 1.026 23 residues pruned to eliminate duplicates Z: 60 31.323 1.836 0.686 0.614 0.915 0.644 CA 1.292 60 residues pruned to eliminate duplicates Z: 32 22.512 1.838 0.915 0.564 0.903 0.419 CB 1.196 32 residues pruned to eliminate duplicates Z: 73 31.662 1.827 0.658 0.561 0.931 0.583 CB 1.247 73 residues pruned to eliminate duplicates Z: 60 34.434 1.859 0.777 0.628 0.932 0.525 CA 1.292 60 residues pruned to eliminate duplicates Z: 44 19.506 1.790 0.760 0.499 0.907 0.512 CB 1.042 44 residues pruned to eliminate duplicates Z: 39 30.888 1.872 0.841 0.641 0.921 0.684 CA 1.384 39 residues pruned to eliminate duplicates Z: 32 23.891 1.872 0.864 0.591 0.935 0.516 CB 1.205 32 residues pruned to eliminate duplicates Z: 57 31.031 1.842 0.711 0.591 0.964 0.518 CA 1.251 57 residues pruned to eliminate duplicates Z: 56 33.531 1.843 0.698 0.649 0.945 0.655 CB 1.330 56 residues pruned to eliminate duplicates Z: 38 21.105 1.841 0.720 0.534 0.919 0.541 CB 1.153 38 residues pruned to eliminate duplicates Z: 47 25.882 1.791 0.829 0.527 0.913 0.674 CB 1.243 47 residues pruned to eliminate duplicates Z: 40 22.990 1.814 0.760 0.566 0.897 0.564 CB 1.205 40 residues pruned to eliminate duplicates Z: 42 29.783 1.851 0.817 0.641 0.951 0.659 CB 1.275 42 residues pruned to eliminate duplicates Z: 18 14.597 1.873 0.594 0.494 0.941 0.471 CA 1.267 18 residues pruned to eliminate duplicates Z: 20 14.189 1.747 0.799 0.603 0.895 0.632 CB 1.050 20 residues pruned to eliminate duplicates Z: 18 17.276 1.862 0.883 0.585 1.000 0.588 CB 1.102 18 residues pruned to eliminate duplicates Z: 21 15.566 1.869 0.870 0.507 0.900 0.550 CB 1.099 21 residues pruned to eliminate duplicates Z: 14 16.464 1.894 1.073 0.638 1.000 0.846 CB 1.022 14 residues pruned to eliminate duplicates Z: 54 29.994 1.822 0.848 0.573 0.906 0.604 CB 1.259 54 residues pruned to eliminate duplicates Z: 17 9.901 1.818 1.031 0.523 0.812 0.562 CB 0.807 17 residues pruned to eliminate duplicates Z: 10 13.307 1.894 0.856 0.575 1.000 0.778 CB 1.174 10 residues pruned to eliminate duplicates Z: 18 12.212 1.831 0.880 0.470 0.765 0.412 CB 1.161 18 residues pruned to eliminate duplicates Z: 42 18.934 1.826 0.777 0.488 0.780 0.512 CB 1.182 42 residues pruned to eliminate duplicates Z: 15 14.891 1.912 0.946 0.539 0.929 0.643 CB 1.109 15 residues pruned to eliminate duplicates Z: 19 9.390 1.807 0.637 0.344 0.778 0.389 CA 1.139 19 residues pruned to eliminate duplicates Z: 18 9.605 1.807 0.717 0.326 0.706 0.471 CB 1.287 18 residues pruned to eliminate duplicates Z: 17 8.689 1.703 0.930 0.352 0.750 0.438 CB 1.035 17 residues pruned to eliminate duplicates Z: 23 15.180 1.792 0.906 0.391 0.909 0.545 CB 1.169 23 residues pruned to eliminate duplicates Z: 31 16.417 1.793 1.047 0.441 0.833 0.567 CB 1.041 31 residues pruned to eliminate duplicates Z: 33 14.929 1.785 0.826 0.439 0.844 0.500 CB 1.022 33 residues pruned to eliminate duplicates Z: 13 7.077 1.753 0.823 0.388 0.750 0.500 CB 0.960 13 residues pruned to eliminate duplicates Z: 14 8.352 1.726 0.778 0.320 0.769 0.462 CB 1.196 14 residues pruned to eliminate duplicates Z: 11 6.734 1.678 0.828 0.327 0.800 0.400 CB 1.049 11 residues pruned to eliminate duplicates Z: 20 6.567 1.618 0.601 0.220 0.737 0.421 CB 1.097 20 residues pruned to eliminate duplicates Z: 16 7.651 1.651 0.726 0.318 0.800 0.467 CB 1.059 16 residues pruned to eliminate duplicates Z: 13 9.161 1.738 0.755 0.389 0.833 0.333 CB 1.171 13 residues pruned to eliminate duplicates Z: 13 10.109 1.661 0.860 0.477 0.917 0.583 CB 1.054 13 residues pruned to eliminate duplicates Z: 13 9.969 1.799 0.752 0.406 0.917 0.417 CB 1.100 13 residues pruned to eliminate duplicates Z: 13 7.798 1.674 0.574 0.448 0.917 0.417 CB 0.983 13 residues pruned to eliminate duplicates Z: 7 4.515 1.651 0.609 0.787 1.000 0.833 CA 0.539 7 residues pruned to eliminate duplicates Z: 12 10.191 1.633 0.585 0.733 1.000 0.909 CB 0.962 12 residues pruned to eliminate duplicates Z: 9 2.472 1.304 0.629 0.394 0.750 0.375 CB 0.614 9 residues pruned to eliminate duplicates Z: 20 14.015 1.776 0.567 0.662 0.895 0.684 CB 1.112 20 residues pruned to eliminate duplicates Z: 22 13.920 1.735 0.609 0.588 0.857 0.619 CB 1.167 22 residues pruned to eliminate duplicates Z: 21 12.665 1.745 0.610 0.451 0.850 0.650 CB 1.247 21 residues pruned to eliminate duplicates Z: 23 9.059 1.689 0.395 0.437 0.727 0.636 CB 1.202 23 residues pruned to eliminate duplicates Z: 24 12.500 1.690 0.545 0.432 0.913 0.565 CB 1.173 24 residues pruned to eliminate duplicates Z: 6 5.062 1.675 0.457 0.413 1.000 0.600 CB 1.016 6 residues pruned to eliminate duplicates Z: 25 10.412 1.682 0.259 0.425 0.875 0.500 CB 1.240 25 residues pruned to eliminate duplicates Z: 21 11.736 1.691 0.553 0.420 0.900 0.600 CB 1.207 21 residues pruned to eliminate duplicates Z: 21 9.865 1.709 0.545 0.402 0.900 0.600 CB 1.029 21 residues pruned to eliminate duplicates Z: 22 11.366 1.747 0.343 0.489 0.905 0.714 CB 1.181 21 residues pruned to eliminate duplicates Z: 7 5.017 1.487 0.373 0.348 1.000 0.333 CA 1.183 7 residues pruned to eliminate duplicates Z: 24 12.964 1.701 0.455 0.426 0.957 0.391 CB 1.233 23 residues pruned to eliminate duplicates Z: 7 4.513 1.620 0.221 0.325 0.833 0.167 CB 1.354 7 residues pruned to eliminate duplicates Z: 23 12.168 1.700 0.329 0.467 0.955 0.682 CB 1.243 23 residues pruned to eliminate duplicates Z: 21 13.218 1.744 0.535 0.447 0.950 0.550 CB 1.227 21 residues pruned to eliminate duplicates Z: 10 9.746 1.685 0.579 0.569 1.000 0.778 CB 1.142 10 residues pruned to eliminate duplicates Z: 22 11.606 1.710 0.412 0.425 0.905 0.476 CB 1.254 22 residues pruned to eliminate duplicates Z: 22 13.515 1.699 0.433 0.417 1.000 0.571 CB 1.321 22 residues pruned to eliminate duplicates Z: 23 13.939 1.733 0.390 0.488 1.000 0.591 CB 1.249 23 residues pruned to eliminate duplicates Z: 22 14.003 1.717 0.408 0.466 1.000 0.619 CB 1.308 22 residues pruned to eliminate duplicates Z: 14 10.451 1.589 0.573 0.530 0.923 0.692 CA 1.219 14 residues pruned to eliminate duplicates Z: 21 11.868 1.624 0.518 0.672 0.900 0.500 CA 1.021 22 residues pruned to eliminate duplicates Z: 8 12.640 1.680 0.732 0.776 1.000 0.571 CA 1.288 8 residues pruned to eliminate duplicates Z: 20 15.375 1.692 0.611 0.713 0.947 0.737 CA 1.126 20 residues pruned to eliminate duplicates Z: 9 11.043 1.653 0.722 0.855 0.875 0.500 CA 1.157 9 residues pruned to eliminate duplicates Z: 13 8.502 1.606 0.625 0.506 0.917 0.750 CA 1.019 10 residues pruned to eliminate duplicates Z: 15 13.931 1.786 0.579 0.827 1.000 0.786 CA 0.995 14 residues pruned to eliminate duplicates Z: 17 18.413 1.782 0.683 0.817 0.938 0.438 CA 1.243 17 residues pruned to eliminate duplicates Z: 15 13.517 1.808 0.538 0.771 0.929 0.714 CA 1.101 15 residues pruned to eliminate duplicates Z: 18 16.041 1.764 0.696 0.683 0.824 0.706 CB 1.335 18 residues pruned to eliminate duplicates Z: 16 15.548 1.807 0.530 0.786 0.933 0.467 CA 1.210 16 residues pruned to eliminate duplicates Z: 16 17.458 1.787 0.654 0.802 0.933 0.733 CA 1.256 16 residues pruned to eliminate duplicates Z: 18 15.759 1.753 0.707 0.637 0.882 0.471 CB 1.273 18 residues pruned to eliminate duplicates Z: 19 18.406 1.717 0.748 0.711 0.944 0.667 CB 1.263 19 residues pruned to eliminate duplicates Z: 19 16.396 1.718 0.644 0.697 0.889 0.667 CA 1.286 19 residues pruned to eliminate duplicates Z: 21 18.206 1.673 0.690 0.662 1.000 0.550 CA 1.240 21 residues pruned to eliminate duplicates Z: 18 16.128 1.744 0.727 0.711 0.882 0.529 CA 1.215 18 residues pruned to eliminate duplicates Z: 19 14.078 1.738 0.707 0.682 0.722 0.500 CA 1.310 19 residues pruned to eliminate duplicates Z: 17 16.371 1.810 0.702 0.731 0.812 0.500 CA 1.329 17 residues pruned to eliminate duplicates Z: 19 20.116 1.731 0.830 0.714 1.000 0.556 CB 1.233 19 residues pruned to eliminate duplicates Z: 9 7.475 1.640 0.788 0.603 0.625 0.250 CA 1.307 9 residues pruned to eliminate duplicates Z: 25 15.211 1.761 0.424 0.635 1.000 0.625 CA 1.091 25 residues pruned to eliminate duplicates Z: 18 9.732 1.712 0.337 0.488 0.882 0.529 CB 1.183 12 residues pruned to eliminate duplicates Z: 6 2.705 1.371 0.662 0.229 0.800 0.200 CA 0.911 6 residues pruned to eliminate duplicates Z: 19 13.272 1.880 0.458 0.706 0.889 0.778 CA 1.065 19 residues pruned to eliminate duplicates Z: 21 12.631 1.880 0.232 0.657 0.900 0.750 CA 1.171 21 residues pruned to eliminate duplicates Z: 17 9.056 1.795 0.138 0.638 0.875 0.875 CA 1.113 17 residues pruned to eliminate duplicates Z: 15 13.703 1.990 0.379 0.742 0.929 0.929 CA 1.157 15 residues pruned to eliminate duplicates Z: 32 16.317 1.791 0.423 0.601 0.871 0.645 CA 1.200 32 residues pruned to eliminate duplicates Z: 12 13.890 1.881 0.567 0.835 0.909 0.818 CB 1.171 12 residues pruned to eliminate duplicates Z: 10 15.724 1.907 0.733 0.914 1.000 0.667 CA 1.122 10 residues pruned to eliminate duplicates Z: 9 17.574 1.982 1.022 0.917 0.875 0.625 CA 1.251 9 residues pruned to eliminate duplicates Z: 10 18.396 1.930 0.742 0.931 1.000 0.778 CA 1.274 10 residues pruned to eliminate duplicates Z: 11 15.203 1.881 0.482 0.906 1.000 0.700 CA 1.227 11 residues pruned to eliminate duplicates Z: 9 14.565 2.014 0.716 0.914 1.000 0.500 CB 1.054 9 residues pruned to eliminate duplicates Z: 8 12.423 1.932 0.990 0.889 0.857 0.571 CB 1.026 8 residues pruned to eliminate duplicates Z: 17 10.680 1.795 0.281 0.558 1.000 0.625 CA 1.098 17 residues pruned to eliminate duplicates Z: 17 10.131 1.740 0.325 0.565 0.875 0.438 CA 1.179 17 residues pruned to eliminate duplicates Z: 18 11.287 1.749 0.507 0.487 0.941 0.706 CA 1.118 18 residues pruned to eliminate duplicates Z: 15 14.324 1.866 0.832 0.678 0.929 0.429 CB 1.023 15 residues pruned to eliminate duplicates Z: 12 5.679 1.638 0.399 0.472 0.727 0.545 CB 1.057 12 residues pruned to eliminate duplicates Z: 24 14.749 1.885 0.400 0.668 0.913 0.609 CA 1.093 24 residues pruned to eliminate duplicates Z: 26 16.036 1.779 0.556 0.607 0.880 0.520 CB 1.189 26 residues pruned to eliminate duplicates Z: 18 11.117 1.782 0.525 0.538 0.941 0.706 CA 1.016 18 residues pruned to eliminate duplicates Z: 17 9.776 1.746 0.409 0.577 0.875 0.562 CA 1.054 17 residues pruned to eliminate duplicates Z: 18 9.475 1.678 0.428 0.534 0.941 0.647 CA 0.985 18 residues pruned to eliminate duplicates Z: 18 9.715 1.717 0.334 0.586 0.824 0.529 CA 1.150 18 residues pruned to eliminate duplicates Z: 17 9.523 1.668 0.523 0.525 0.875 0.562 CA 1.046 51 residues pruned to eliminate duplicates Z: 12 8.962 1.746 0.057 0.915 1.000 1.000 CB 1.034 12 residues pruned to eliminate duplicates Z: 27 16.295 1.793 0.441 0.601 0.962 0.577 CA 1.169 27 residues pruned to eliminate duplicates Z: 36 16.196 1.682 0.603 0.569 0.971 0.543 CB 0.978 36 residues pruned to eliminate duplicates Z: 12 9.751 1.550 0.559 0.681 0.909 0.636 CA 1.134 12 residues pruned to eliminate duplicates Z: 22 9.782 1.697 0.348 0.500 0.952 0.667 CA 0.980 22 residues pruned to eliminate duplicates Z: 17 8.467 1.598 0.470 0.504 0.812 0.500 CB 1.105 17 residues pruned to eliminate duplicates Z: 26 11.667 1.693 0.374 0.422 0.920 0.640 CA 1.183 26 residues pruned to eliminate duplicates Z: 36 15.672 1.680 0.426 0.557 0.971 0.686 CA 1.077 36 residues pruned to eliminate duplicates Z: 11 3.887 1.620 0.080 0.309 0.900 0.600 CA 0.965 Z: 30 11.701 1.662 0.550 0.454 0.828 0.586 CA 1.069 36 residues pruned to eliminate duplicates Z: 7 4.045 1.324 1.260 0.412 0.667 0.333 CA 0.908 Z: 7 3.776 1.405 0.297 0.365 1.000 0.333 CB 0.978 Z: 15 10.871 1.737 0.480 0.523 1.000 0.857 CA 1.105 33 residues pruned to eliminate duplicates Z: 8 4.565 1.325 0.366 0.865 1.000 0.714 CA 0.698 8 residues pruned to eliminate duplicates Z: 15 11.211 1.778 0.599 0.381 0.929 0.857 CA 1.289 15 residues pruned to eliminate duplicates Z: 18 9.294 1.711 0.435 0.406 0.882 0.706 CA 1.149 16 residues pruned to eliminate duplicates Z: 6 6.369 1.524 0.412 0.608 1.000 0.400 CB 1.194 7 residues pruned to eliminate duplicates Z: 15 11.434 1.675 0.792 0.760 0.857 0.286 CA 0.943 14 residues pruned to eliminate duplicates Z: 15 12.955 1.663 0.815 0.825 0.929 0.786 CA 0.933 15 residues pruned to eliminate duplicates Z: 31 23.777 1.809 0.971 0.595 0.967 0.667 CA 1.150 42 residues pruned to eliminate duplicates Z: 11 14.210 1.751 0.814 0.896 1.000 0.900 CA 1.013 11 residues pruned to eliminate duplicates Z: 30 19.425 1.833 0.689 0.589 0.897 0.724 CA 1.193 30 residues pruned to eliminate duplicates Z: 19 14.614 1.748 0.732 0.642 1.000 0.778 CA 0.996 19 residues pruned to eliminate duplicates Z: 30 18.285 1.742 0.817 0.568 0.897 0.655 CA 1.120 30 residues pruned to eliminate duplicates Z: 25 23.969 1.859 0.992 0.649 1.000 0.667 CA 1.149 25 residues pruned to eliminate duplicates Z: 39 20.744 1.761 0.748 0.495 0.921 0.553 CA 1.193 39 residues pruned to eliminate duplicates Z: 27 13.355 1.730 0.717 0.531 0.808 0.654 CA 1.059 27 residues pruned to eliminate duplicates Z: 20 19.661 1.849 0.868 0.644 1.000 0.684 CA 1.141 20 residues pruned to eliminate duplicates Z: 19 20.902 1.851 0.956 0.675 0.944 0.778 CA 1.226 19 residues pruned to eliminate duplicates Z: 37 24.870 1.803 0.849 0.613 0.972 0.722 CA 1.149 37 residues pruned to eliminate duplicates Z: 19 15.511 1.713 0.731 0.414 0.944 0.556 CA 1.428 19 residues pruned to eliminate duplicates Z: 20 18.874 1.817 0.954 0.557 0.947 0.684 CB 1.218 20 residues pruned to eliminate duplicates Z: 15 12.636 1.850 0.767 0.335 0.929 0.500 CB 1.332 15 residues pruned to eliminate duplicates Z: 28 16.967 1.760 0.929 0.552 0.889 0.704 CA 1.028 28 residues pruned to eliminate duplicates Z: 13 10.138 1.838 0.770 0.401 0.750 0.500 CB 1.331 13 residues pruned to eliminate duplicates Z: 13 10.322 1.858 0.779 0.393 0.750 0.500 CB 1.346 13 residues pruned to eliminate duplicates Z: 13 9.781 1.841 0.603 0.376 0.833 0.417 CB 1.311 13 residues pruned to eliminate duplicates Z: 12 13.324 1.881 0.884 0.442 0.909 0.545 CB 1.324 12 residues pruned to eliminate duplicates Z: 17 18.397 1.825 0.955 0.515 0.875 0.562 CA 1.451 17 residues pruned to eliminate duplicates Z: 12 10.035 1.908 0.611 0.432 0.727 0.545 CB 1.452 12 residues pruned to eliminate duplicates Z: 16 18.071 1.912 0.629 0.706 0.933 0.933 CB 1.330 16 residues pruned to eliminate duplicates Z: 7 6.933 1.919 0.540 0.655 0.833 0.833 CA 0.996 7 residues pruned to eliminate duplicates Z: 32 17.258 1.901 0.496 0.554 0.839 0.581 CA 1.233 32 residues pruned to eliminate duplicates Z: 22 17.557 1.993 0.384 0.701 0.857 0.714 CA 1.350 22 residues pruned to eliminate duplicates Z: 15 17.472 1.978 0.592 0.765 0.929 0.857 CA 1.263 15 residues pruned to eliminate duplicates Z: 35 24.650 1.950 0.485 0.710 0.912 0.676 CA 1.323 35 residues pruned to eliminate duplicates Z: 73 39.009 1.893 0.676 0.658 0.917 0.708 CB 1.365 73 residues pruned to eliminate duplicates Z: 58 26.008 1.836 0.452 0.604 0.912 0.632 CB 1.283 58 residues pruned to eliminate duplicates Z: 24 21.937 1.916 0.745 0.670 0.870 0.565 CB 1.345 24 residues pruned to eliminate duplicates Z: 25 24.044 1.970 0.839 0.671 0.833 0.625 CA 1.389 25 residues pruned to eliminate duplicates Z: 29 20.654 1.800 0.761 0.594 0.893 0.571 CB 1.262 29 residues pruned to eliminate duplicates Z: 20 23.027 1.974 0.795 0.705 0.895 0.579 CA 1.382 20 residues pruned to eliminate duplicates Z: 74 37.280 1.862 0.599 0.647 0.959 0.644 CA 1.333 74 residues pruned to eliminate duplicates Z: 36 24.193 1.918 0.522 0.696 0.943 0.657 CB 1.242 36 residues pruned to eliminate duplicates Z: 23 26.214 1.960 0.851 0.750 0.909 0.636 CB 1.355 23 residues pruned to eliminate duplicates Z: 39 24.987 1.860 0.474 0.698 0.947 0.763 CA 1.302 39 residues pruned to eliminate duplicates Z: 23 18.518 1.944 0.567 0.707 0.864 0.591 CA 1.244 23 residues pruned to eliminate duplicates Z: 61 29.551 1.867 0.477 0.622 0.950 0.633 CA 1.298 61 residues pruned to eliminate duplicates Z: 75 35.284 1.864 0.617 0.629 0.946 0.676 CA 1.274 75 residues pruned to eliminate duplicates Z: 34 24.693 1.944 0.621 0.672 0.939 0.667 CB 1.239 34 residues pruned to eliminate duplicates Z: 62 30.117 1.851 0.551 0.643 0.951 0.590 CA 1.236 62 residues pruned to eliminate duplicates Z: 48 27.097 1.907 0.594 0.672 0.936 0.638 CB 1.186 48 residues pruned to eliminate duplicates Z: 54 28.815 1.892 0.583 0.609 0.962 0.623 CB 1.239 54 residues pruned to eliminate duplicates Z: 73 38.462 1.876 0.613 0.642 0.958 0.611 CB 1.369 73 residues pruned to eliminate duplicates Z: 36 25.771 1.909 0.542 0.670 0.943 0.486 CA 1.342 36 residues pruned to eliminate duplicates Z: 49 25.425 1.870 0.582 0.611 0.896 0.562 CB 1.247 49 residues pruned to eliminate duplicates Z: 59 30.357 1.848 0.638 0.613 0.948 0.638 CB 1.247 59 residues pruned to eliminate duplicates Z: 51 25.996 1.878 0.579 0.604 0.900 0.640 CB 1.248 51 residues pruned to eliminate duplicates Z: 50 28.761 1.883 0.582 0.642 0.918 0.653 CB 1.315 50 residues pruned to eliminate duplicates Z: 47 28.910 1.849 0.541 0.630 0.978 0.630 CB 1.354 47 residues pruned to eliminate duplicates Z: 73 38.758 1.892 0.658 0.660 0.931 0.583 CA 1.349 73 residues pruned to eliminate duplicates Z: 54 31.532 1.863 0.694 0.625 0.943 0.623 CB 1.293 54 residues pruned to eliminate duplicates Z: 61 29.881 1.842 0.713 0.600 0.867 0.700 CB 1.282 61 residues pruned to eliminate duplicates Z: 18 12.175 1.756 0.639 0.641 0.882 0.588 CB 1.019 18 residues pruned to eliminate duplicates Z: 73 36.006 1.842 0.671 0.643 0.944 0.514 CA 1.278 73 residues pruned to eliminate duplicates Z: 45 28.210 1.882 0.658 0.631 0.909 0.659 CB 1.325 45 residues pruned to eliminate duplicates Z: 74 40.858 1.880 0.767 0.653 0.945 0.630 CB 1.321 74 residues pruned to eliminate duplicates Z: 57 31.663 1.861 0.728 0.598 0.929 0.554 CA 1.290 57 residues pruned to eliminate duplicates Z: 64 34.499 1.844 0.755 0.598 0.952 0.571 CB 1.284 64 residues pruned to eliminate duplicates Z: 86 35.354 1.807 0.604 0.584 0.918 0.588 CB 1.330 99 residues pruned to eliminate duplicates Z: 6 2.913 1.364 0.410 0.413 1.000 0.800 O 0.743 6 residues pruned to eliminate duplicates Z: 75 28.091 1.811 0.708 0.526 0.905 0.581 CB 1.136 75 residues pruned to eliminate duplicates Z: 27 19.186 1.785 0.696 0.600 0.923 0.577 CB 1.224 27 residues pruned to eliminate duplicates Z: 55 31.572 1.828 0.590 0.613 1.000 0.574 CB 1.328 55 residues pruned to eliminate duplicates Z: 52 28.609 1.855 0.614 0.618 0.922 0.569 CB 1.299 52 residues pruned to eliminate duplicates Z: 41 23.122 1.808 0.648 0.606 0.925 0.625 CB 1.199 41 residues pruned to eliminate duplicates Z: 27 19.059 1.778 0.545 0.569 1.000 0.462 CB 1.272 27 residues pruned to eliminate duplicates Z: 55 26.157 1.791 0.594 0.570 0.944 0.556 CB 1.234 55 residues pruned to eliminate duplicates Z: 26 20.345 1.841 0.554 0.598 0.960 0.600 CA 1.350 26 residues pruned to eliminate duplicates Z: 29 19.971 1.816 0.577 0.549 0.929 0.679 CB 1.353 29 residues pruned to eliminate duplicates Z: 28 21.206 1.791 0.620 0.600 0.963 0.593 CB 1.329 28 residues pruned to eliminate duplicates Z: 26 25.250 1.849 0.749 0.597 1.000 0.640 CB 1.423 26 residues pruned to eliminate duplicates Z: 28 21.682 1.806 0.661 0.550 0.963 0.519 CB 1.376 28 residues pruned to eliminate duplicates Z: 101 34.980 1.811 0.625 0.582 0.910 0.550 CB 1.207 101 residues pruned to eliminate duplicates Z: 74 39.420 1.870 0.738 0.637 0.959 0.630 CB 1.302 74 residues pruned to eliminate duplicates Z: 24 21.447 1.824 0.602 0.627 1.000 0.478 CB 1.357 24 residues pruned to eliminate duplicates Z: 28 21.210 1.792 0.788 0.582 0.963 0.481 CB 1.222 28 residues pruned to eliminate duplicates Z: 71 36.369 1.879 0.640 0.648 0.957 0.600 CB 1.283 71 residues pruned to eliminate duplicates Z: 27 22.189 1.785 0.717 0.601 0.962 0.538 CB 1.341 27 residues pruned to eliminate duplicates Z: 10 5.199 1.545 0.116 0.723 1.000 1.000 CA 0.822 9 residues pruned to eliminate duplicates Z: 13 8.004 1.608 0.090 0.786 1.000 0.750 CB 1.025 13 residues pruned to eliminate duplicates Z: 14 5.740 1.577 -0.056 0.718 0.846 0.538 CB 1.038 14 residues pruned to eliminate duplicates Z: 14 5.699 1.653 0.059 0.631 0.923 0.308 CB 0.865 14 residues pruned to eliminate duplicates Z: 16 5.555 1.527 0.249 0.405 0.800 0.267 CB 1.039 13 residues pruned to eliminate duplicates Z: 8 5.880 1.721 0.146 0.841 1.000 0.857 CB 0.840 8 residues pruned to eliminate duplicates Z: 8 5.669 1.756 0.156 0.821 0.857 0.714 CB 0.932 8 residues pruned to eliminate duplicates Z: 11 5.646 1.746 0.228 0.580 0.800 0.500 CB 0.963 11 residues pruned to eliminate duplicates Z: 8 3.961 1.633 0.074 0.656 1.000 0.714 CB 0.739 8 residues pruned to eliminate duplicates Z: 7 4.971 1.736 0.110 0.810 0.833 0.833 CB 0.964 7 residues pruned to eliminate duplicates Z: 17 8.411 1.583 0.543 0.347 0.875 0.500 N 1.161 17 residues pruned to eliminate duplicates Z: 13 10.334 1.732 0.522 0.406 0.917 0.417 CA 1.362 13 residues pruned to eliminate duplicates Z: 6 11.405 1.888 0.970 0.730 0.800 0.400 CA 1.394 6 residues pruned to eliminate duplicates Z: 13 9.453 1.742 0.745 0.415 0.750 0.500 N 1.308 13 residues pruned to eliminate duplicates Z: 12 12.215 1.740 0.811 0.452 0.909 0.636 N 1.351 12 residues pruned to eliminate duplicates Z: 12 11.420 1.712 0.704 0.475 0.909 0.636 N 1.331 12 residues pruned to eliminate duplicates Z: 15 6.636 1.550 0.753 0.258 0.714 0.429 CB 1.205 15 residues pruned to eliminate duplicates Z: 12 14.918 1.820 0.804 0.477 1.000 0.545 N 1.402 12 residues pruned to eliminate duplicates Z: 6 2.287 1.252 0.836 0.355 0.800 0.000 CA 0.651 6 residues pruned to eliminate duplicates Z: 19 11.973 1.743 0.625 0.421 0.833 0.389 N 1.299 19 residues pruned to eliminate duplicates Z: 13 9.745 1.584 0.563 0.579 0.917 0.583 CB 1.149 13 residues pruned to eliminate duplicates Z: 11 12.040 1.587 0.688 0.824 0.900 0.700 CA 1.193 10 residues pruned to eliminate duplicates Z: 10 9.801 1.606 0.459 0.856 0.889 0.778 CA 1.157 10 residues pruned to eliminate duplicates Z: 20 17.397 1.686 0.716 0.722 0.947 0.737 CA 1.192 21 residues pruned to eliminate duplicates Z: 9 14.342 1.706 0.815 0.879 1.000 0.625 CA 1.188 10 residues pruned to eliminate duplicates Z: 10 13.852 1.665 0.751 0.873 1.000 0.778 CB 1.154 10 residues pruned to eliminate duplicates Z: 10 9.251 1.638 0.600 0.839 0.778 0.556 CA 1.130 10 residues pruned to eliminate duplicates Z: 23 14.256 1.609 0.761 0.636 0.909 0.727 CA 1.039 23 residues pruned to eliminate duplicates Z: 24 15.546 1.619 0.693 0.674 0.913 0.609 CA 1.103 22 residues pruned to eliminate duplicates Z: 14 18.539 1.810 0.809 0.823 1.000 0.692 CA 1.187 14 residues pruned to eliminate duplicates Z: 19 11.388 1.643 0.838 0.490 0.833 0.389 CA 1.077 19 residues pruned to eliminate duplicates Z: 9 12.939 1.766 1.079 0.667 0.875 0.250 CB 1.220 9 residues pruned to eliminate duplicates Z: 13 13.609 1.718 1.122 0.585 0.833 0.583 CA 1.191 13 residues pruned to eliminate duplicates Z: 17 13.060 1.722 0.853 0.517 0.938 0.438 CA 1.073 17 residues pruned to eliminate duplicates Z: 10 9.598 1.654 0.898 0.544 0.889 0.222 CA 1.099 10 residues pruned to eliminate duplicates Z: 17 17.732 1.733 0.872 0.696 0.938 0.625 CA 1.219 17 residues pruned to eliminate duplicates Z: 18 16.870 1.783 0.855 0.607 0.882 0.235 CA 1.266 18 residues pruned to eliminate duplicates Z: 17 19.828 1.709 1.054 0.669 0.938 0.375 CA 1.288 17 residues pruned to eliminate duplicates Z: 8 8.276 1.643 0.765 0.649 0.857 0.429 CB 1.096 Z: 14 16.715 1.788 1.001 0.791 0.769 0.538 CA 1.305 14 residues pruned to eliminate duplicates Z: 8 4.187 1.652 0.402 0.494 0.571 0.286 CB 1.203 8 residues pruned to eliminate duplicates Z: 6 6.348 1.629 0.955 0.645 0.600 0.200 CB 1.298 6 residues pruned to eliminate duplicates Z: 7 5.181 1.366 0.825 0.622 0.667 0.500 CB 1.134 7 residues pruned to eliminate duplicates Z: 14 6.679 1.657 0.295 0.339 0.923 0.385 CB 1.115 14 residues pruned to eliminate duplicates Z: 14 8.816 1.700 0.587 0.523 0.923 0.615 CB 0.960 14 residues pruned to eliminate duplicates Z: 34 21.216 1.682 0.871 0.571 0.939 0.667 CA 1.167 34 residues pruned to eliminate duplicates Z: 30 23.723 1.749 0.899 0.610 0.931 0.655 CB 1.283 30 residues pruned to eliminate duplicates Z: 11 11.738 1.672 0.684 0.801 1.000 0.800 CA 1.013 11 residues pruned to eliminate duplicates Z: 9 10.506 1.821 0.477 0.670 0.875 0.750 CB 1.349 9 residues pruned to eliminate duplicates Z: 12 16.028 1.649 0.843 0.818 1.000 0.909 CA 1.206 12 residues pruned to eliminate duplicates Z: 33 17.691 1.672 0.628 0.554 0.938 0.500 CA 1.163 33 residues pruned to eliminate duplicates Z: 12 10.940 1.661 0.562 0.610 0.909 0.727 CB 1.260 12 residues pruned to eliminate duplicates Z: 10 16.813 1.777 0.909 0.776 1.000 1.000 CA 1.295 10 residues pruned to eliminate duplicates Z: 23 10.980 1.701 0.356 0.600 0.864 0.545 CB 1.069 28 residues pruned to eliminate duplicates Z: 10 7.310 1.616 0.370 0.613 0.889 0.333 CB 1.112 10 residues pruned to eliminate duplicates Z: 8 6.140 1.787 0.204 0.683 0.857 0.571 CB 1.064 8 residues pruned to eliminate duplicates Z: 23 12.284 1.649 0.356 0.656 0.909 0.773 CB 1.114 28 residues pruned to eliminate duplicates Z: 9 8.732 1.619 0.426 0.685 0.875 0.875 CB 1.290 7 residues pruned to eliminate duplicates Z: 9 6.567 1.592 0.468 0.526 0.750 0.625 CB 1.291 9 residues pruned to eliminate duplicates Z: 8 8.029 1.706 0.401 0.479 1.000 0.429 CB 1.296 8 residues pruned to eliminate duplicates Z: 9 6.950 1.748 0.129 0.566 1.000 0.500 CB 1.168 9 residues pruned to eliminate duplicates Z: 13 12.087 1.697 0.704 0.753 1.000 0.667 CA 0.963 13 residues pruned to eliminate duplicates Z: 14 13.356 1.607 0.734 0.791 0.923 0.538 CB 1.116 14 residues pruned to eliminate duplicates Z: 19 17.256 1.799 0.752 0.659 0.944 0.611 CB 1.179 19 residues pruned to eliminate duplicates Z: 12 16.129 1.760 0.731 0.869 1.000 0.455 CA 1.166 12 residues pruned to eliminate duplicates Z: 19 16.431 1.784 0.923 0.683 0.833 0.556 CB 1.144 19 residues pruned to eliminate duplicates Z: 18 18.964 1.746 0.856 0.749 1.000 0.588 CB 1.137 18 residues pruned to eliminate duplicates Z: 15 11.941 1.613 0.793 0.648 0.857 0.643 CB 1.122 15 residues pruned to eliminate duplicates Z: 21 16.839 1.745 0.738 0.679 0.900 0.550 CB 1.170 21 residues pruned to eliminate duplicates Z: 13 11.927 1.731 0.802 0.742 0.833 0.667 CB 1.066 13 residues pruned to eliminate duplicates 407 residues left after pruning, divided into chains as follows: A: 17 B: 77 C: 14 D: 17 E: 88 F: 116 G: 13 H: 23 I: 23 J: 19 CC for partial structure against native data = 38.43 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.290, Contrast = 0.318, Connect. = 0.604 for dens.mod. cycle 1 = 0.289, Contrast = 0.369, Connect. = 0.636 for dens.mod. cycle 2 = 0.289, Contrast = 0.437, Connect. = 0.676 for dens.mod. cycle 3 = 0.289, Contrast = 0.446, Connect. = 0.681 for dens.mod. cycle 4 = 0.289, Contrast = 0.455, Connect. = 0.685 for dens.mod. cycle 5 = 0.289, Contrast = 0.460, Connect. = 0.688 for dens.mod. cycle 6 = 0.289, Contrast = 0.465, Connect. = 0.690 for dens.mod. cycle 7 = 0.289, Contrast = 0.468, Connect. = 0.692 for dens.mod. cycle 8 = 0.289, Contrast = 0.471, Connect. = 0.693 for dens.mod. cycle 9 = 0.289, Contrast = 0.472, Connect. = 0.694 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2298 peaks > 0.5 sigma used to seed fragment search Space for about 554 unique residues taking solvent into account 431 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 20.954 1.990 0.575 0.827 0.933 0.533 CA 1.393 B: 18 17.324 1.826 0.498 0.776 0.941 0.706 CA 1.279 16 residues pruned to eliminate duplicates C: 18 18.222 1.874 0.577 0.775 0.882 0.588 CA 1.329 16 residues pruned to eliminate duplicates D: 13 18.920 1.832 0.813 0.923 1.000 0.750 CA 1.156 15 residues pruned to eliminate duplicates E: 19 20.095 1.771 0.604 0.923 1.000 0.722 CA 1.171 F: 13 12.555 1.910 0.326 0.788 0.917 0.667 CA 1.212 G: 10 17.059 1.804 0.700 0.873 1.000 0.778 CB 1.350 H: 21 15.656 1.759 0.512 0.867 0.950 0.700 CB 1.013 21 residues pruned to eliminate duplicates I: 12 7.375 1.685 0.471 0.405 0.818 0.455 CB 1.212 J: 13 11.699 1.751 0.596 0.544 0.917 0.750 CA 1.263 K: 20 14.171 1.744 0.242 0.888 0.947 0.842 CB 1.141 20 residues pruned to eliminate duplicates L: 8 9.429 1.872 -0.028 0.893 1.000 0.857 CA 1.406 M: 10 14.352 1.796 1.031 0.841 1.000 0.667 CA 0.978 N: 11 5.632 1.592 0.718 0.319 0.800 0.600 CB 0.994 11 residues pruned to eliminate duplicates O: 13 14.080 1.804 0.370 0.863 1.000 0.750 CB 1.207 8 residues pruned to eliminate duplicates P: 10 13.690 2.033 0.163 0.923 1.000 0.778 CB 1.356 13 residues pruned to eliminate duplicates Q: 10 10.825 1.787 0.289 0.914 1.000 1.000 CA 1.108 9 residues pruned to eliminate duplicates R: 18 21.521 1.797 0.890 0.800 0.941 0.529 CA 1.256 10 residues pruned to eliminate duplicates S: 16 25.573 2.000 0.970 0.812 0.867 0.667 CA 1.474 18 residues pruned to eliminate duplicates T: 16 10.841 1.620 0.348 0.818 0.933 0.800 CB 1.042 14 residues pruned to eliminate duplicates U: 31 20.489 1.775 0.699 0.813 0.867 0.567 CB 1.090 18 residues pruned to eliminate duplicates V: 17 13.310 1.760 0.289 0.812 0.938 0.625 CB 1.193 17 residues pruned to eliminate duplicates W: 17 16.920 1.695 0.729 0.789 0.938 0.625 CA 1.195 X: 9 6.783 1.796 0.327 0.357 0.875 0.500 CB 1.341 Y: 17 26.365 1.797 1.135 0.944 0.938 0.812 CB 1.269 Z: 8 13.629 1.916 0.548 0.890 1.000 1.000 CA 1.250 Z: 24 14.966 1.827 0.766 0.494 0.826 0.522 CB 1.178 13 residues pruned to eliminate duplicates Z: 13 25.770 2.008 0.965 0.875 0.917 0.667 CA 1.496 13 residues pruned to eliminate duplicates Z: 8 13.203 1.926 0.731 0.920 1.000 1.000 CA 1.054 9 residues pruned to eliminate duplicates Z: 7 12.742 1.780 1.025 0.658 1.000 0.833 N 1.247 Z: 14 23.844 2.061 0.743 0.877 0.923 0.692 CA 1.449 14 residues pruned to eliminate duplicates Z: 10 6.402 1.623 0.345 0.467 0.889 0.556 CB 1.138 10 residues pruned to eliminate duplicates Z: 11 9.191 1.723 0.071 0.922 1.000 0.900 CA 1.108 11 residues pruned to eliminate duplicates Z: 20 9.447 1.573 0.430 0.445 0.895 0.368 CB 1.139 Z: 16 12.884 1.884 0.350 0.829 0.867 0.733 CA 1.135 16 residues pruned to eliminate duplicates Z: 13 9.776 1.902 0.167 0.864 0.833 0.833 CA 1.119 13 residues pruned to eliminate duplicates Z: 10 16.866 1.742 0.964 0.793 1.000 0.667 CA 1.271 8 residues pruned to eliminate duplicates Z: 10 12.692 1.897 0.362 0.897 1.000 0.889 CA 1.172 10 residues pruned to eliminate duplicates Z: 15 13.080 1.709 0.298 0.860 1.000 0.786 CA 1.159 15 residues pruned to eliminate duplicates Z: 17 10.591 1.709 0.379 0.778 0.938 0.312 CA 0.938 17 residues pruned to eliminate duplicates Z: 9 12.224 1.682 0.839 0.849 0.875 0.875 CA 1.184 9 residues pruned to eliminate duplicates Z: 7 11.161 1.902 0.461 0.846 1.000 0.833 CB 1.218 7 residues pruned to eliminate duplicates Z: 8 6.632 1.453 0.741 0.415 1.000 0.571 N 1.082 Z: 15 8.966 1.690 -0.063 0.873 1.000 0.786 CA 1.102 15 residues pruned to eliminate duplicates Z: 15 17.914 1.825 0.660 0.851 0.929 0.786 CA 1.260 8 residues pruned to eliminate duplicates Z: 15 16.832 1.858 0.600 0.848 1.000 0.643 CB 1.122 15 residues pruned to eliminate duplicates Z: 11 8.032 1.711 0.497 0.597 1.000 0.700 CA 0.904 15 residues pruned to eliminate duplicates Z: 9 10.278 1.661 0.499 0.891 1.000 1.000 CB 1.049 Z: 10 12.895 1.658 0.548 0.820 1.000 0.889 CA 1.269 10 residues pruned to eliminate duplicates Z: 10 12.810 1.755 0.544 0.866 1.000 0.889 CB 1.154 10 residues pruned to eliminate duplicates Z: 11 6.695 1.601 0.422 0.452 0.800 0.500 CB 1.222 Z: 15 16.909 1.826 0.651 0.911 1.000 0.929 CA 1.062 14 residues pruned to eliminate duplicates Z: 17 23.506 1.799 0.944 0.898 1.000 0.625 CA 1.202 17 residues pruned to eliminate duplicates Z: 9 8.693 1.645 0.538 0.673 0.875 0.375 CB 1.184 Z: 12 15.225 1.759 0.637 0.865 0.909 0.727 CB 1.284 12 residues pruned to eliminate duplicates Z: 14 9.103 1.626 0.634 0.413 0.769 0.462 CB 1.353 Z: 22 17.547 1.868 0.663 0.501 0.952 0.429 CB 1.293 22 residues pruned to eliminate duplicates Z: 13 13.813 1.806 0.346 0.805 1.000 0.667 CB 1.258 13 residues pruned to eliminate duplicates Z: 10 9.761 1.525 0.561 0.875 1.000 1.000 CA 0.994 Z: 13 14.094 1.757 0.647 0.880 1.000 0.750 CA 1.018 13 residues pruned to eliminate duplicates Z: 15 11.721 1.753 0.693 0.741 0.714 0.500 CB 1.190 17 residues pruned to eliminate duplicates Z: 6 7.809 1.647 1.089 0.671 0.800 0.600 CA 1.083 Z: 9 10.610 1.867 0.261 0.894 1.000 0.625 CB 1.142 9 residues pruned to eliminate duplicates Z: 16 19.704 1.743 0.658 0.865 1.000 0.533 CA 1.290 Z: 6 2.487 1.723 -0.012 0.179 0.800 0.200 CB 1.202 Z: 17 23.967 1.811 1.111 0.882 0.938 0.438 CB 1.210 17 residues pruned to eliminate duplicates Z: 13 19.386 1.734 1.257 0.847 0.917 0.500 CA 1.158 Z: 13 19.338 1.754 1.099 0.837 1.000 0.500 CA 1.134 14 residues pruned to eliminate duplicates Z: 16 22.751 1.875 0.874 0.924 1.000 0.800 CA 1.174 16 residues pruned to eliminate duplicates Z: 16 24.193 1.997 0.805 0.788 0.933 0.267 CA 1.441 16 residues pruned to eliminate duplicates Z: 13 18.331 1.730 0.942 0.855 1.000 0.500 CA 1.163 13 residues pruned to eliminate duplicates Z: 17 14.518 1.971 0.359 0.778 0.812 0.625 CA 1.305 16 residues pruned to eliminate duplicates Z: 9 8.503 1.580 0.650 0.685 0.750 0.500 CB 1.297 9 residues pruned to eliminate duplicates Z: 14 10.682 1.900 0.140 0.843 0.923 0.692 CA 1.104 14 residues pruned to eliminate duplicates Z: 6 4.148 1.340 0.413 0.843 0.800 0.800 N 0.912 Z: 15 23.024 1.984 1.027 0.737 0.857 0.500 CA 1.443 15 residues pruned to eliminate duplicates Z: 14 20.863 1.807 0.877 0.857 1.000 0.692 CA 1.257 14 residues pruned to eliminate duplicates Z: 12 9.876 1.703 0.308 0.845 0.909 0.636 CA 1.093 Z: 12 3.482 1.497 0.478 0.257 0.727 0.364 N 0.863 6 residues pruned to eliminate duplicates Z: 10 10.443 1.973 0.024 0.908 1.000 1.000 CA 1.225 10 residues pruned to eliminate duplicates Z: 15 14.228 1.752 0.460 0.830 0.857 0.500 CA 1.304 15 residues pruned to eliminate duplicates Z: 9 5.829 1.441 0.585 0.561 0.875 0.625 CB 0.972 Z: 56 25.659 1.856 0.563 0.554 0.891 0.491 CB 1.271 41 residues pruned to eliminate duplicates Z: 6 3.636 1.801 0.399 0.556 0.600 0.600 CB 1.018 6 residues pruned to eliminate duplicates Z: 13 16.937 1.899 0.474 0.904 1.000 0.583 CA 1.244 13 residues pruned to eliminate duplicates Z: 11 14.805 1.810 0.686 0.879 1.000 0.800 CA 1.112 10 residues pruned to eliminate duplicates Z: 15 12.086 1.730 0.340 0.843 0.929 0.786 CB 1.117 15 residues pruned to eliminate duplicates Z: 8 9.517 1.611 0.407 0.655 1.000 0.571 CA 1.374 19 residues pruned to eliminate duplicates Z: 14 16.479 1.595 0.972 0.811 0.923 0.615 CA 1.201 14 residues pruned to eliminate duplicates Z: 14 7.314 1.492 0.444 0.544 0.769 0.538 CA 1.172 9 residues pruned to eliminate duplicates Z: 21 14.141 1.694 0.628 0.858 0.950 0.600 CB 0.888 21 residues pruned to eliminate duplicates Z: 30 18.262 1.726 0.691 0.812 0.862 0.517 CB 1.027 30 residues pruned to eliminate duplicates Z: 10 11.816 1.575 0.590 0.853 1.000 0.667 CA 1.162 10 residues pruned to eliminate duplicates Z: 16 6.731 1.581 0.494 0.427 0.733 0.533 CA 1.082 Z: 11 16.794 1.830 1.015 0.850 0.900 0.600 CB 1.185 11 residues pruned to eliminate duplicates Z: 6 10.093 1.700 0.804 0.794 1.000 1.000 CA 1.137 6 residues pruned to eliminate duplicates Z: 9 9.082 1.695 0.683 0.561 1.000 0.625 CB 1.060 12 residues pruned to eliminate duplicates Z: 8 5.886 1.559 0.543 0.548 0.857 0.571 CB 1.029 Z: 15 19.551 1.834 0.578 0.878 1.000 0.857 CB 1.311 16 residues pruned to eliminate duplicates Z: 10 11.524 1.626 0.820 0.831 0.889 0.333 CB 1.097 Z: 16 19.484 1.912 0.363 0.857 0.933 0.667 CA 1.525 16 residues pruned to eliminate duplicates Z: 10 2.594 1.416 0.475 0.166 0.556 0.556 N 1.119 Z: 8 3.774 1.707 0.230 0.392 0.857 0.571 CB 0.889 Z: 12 10.220 1.566 0.688 0.594 1.000 0.636 CB 1.066 Z: 8 2.399 1.575 0.290 0.338 0.571 0.571 CB 0.933 Z: 10 10.781 1.659 0.645 0.869 1.000 0.667 CA 0.962 10 residues pruned to eliminate duplicates Z: 12 16.282 2.005 1.071 0.815 0.727 0.727 CA 1.236 12 residues pruned to eliminate duplicates Z: 6 6.466 1.524 0.878 0.630 0.800 0.400 CA 1.118 6 residues pruned to eliminate duplicates Z: 6 5.470 1.845 0.229 0.705 0.600 0.600 N 1.491 Z: 18 15.740 1.720 0.605 0.894 0.941 0.941 CA 1.054 17 residues pruned to eliminate duplicates Z: 32 20.150 1.901 0.369 0.641 0.935 0.581 CA 1.303 32 residues pruned to eliminate duplicates Z: 23 15.865 1.586 0.609 0.644 0.955 0.727 CA 1.214 23 residues pruned to eliminate duplicates Z: 6 3.566 1.477 0.325 0.747 0.800 0.600 CB 0.817 Z: 9 7.194 1.816 -0.046 0.814 1.000 0.625 CA 1.117 9 residues pruned to eliminate duplicates Z: 13 9.433 1.725 0.365 0.797 0.917 0.583 CB 0.973 13 residues pruned to eliminate duplicates Z: 19 11.154 1.762 0.241 0.654 0.889 0.778 CA 1.172 15 residues pruned to eliminate duplicates Z: 7 5.650 1.551 0.306 0.687 0.833 0.333 CB 1.152 7 residues pruned to eliminate duplicates Z: 10 13.490 1.653 0.694 0.769 1.000 0.889 CA 1.265 10 residues pruned to eliminate duplicates Z: 12 12.595 1.771 0.845 0.732 0.818 0.545 CB 1.152 28 residues pruned to eliminate duplicates Z: 14 15.737 1.833 0.445 0.887 0.923 0.846 CA 1.287 14 residues pruned to eliminate duplicates Z: 19 17.157 1.598 0.624 0.827 1.000 0.889 CA 1.175 18 residues pruned to eliminate duplicates Z: 6 6.512 1.918 0.587 0.736 0.800 0.600 CA 0.968 6 residues pruned to eliminate duplicates Z: 7 2.972 1.696 -0.509 0.848 1.000 1.000 CA 1.080 6 residues pruned to eliminate duplicates Z: 11 16.141 1.703 0.929 0.847 1.000 0.800 CA 1.154 10 residues pruned to eliminate duplicates Z: 12 11.334 1.624 0.510 0.862 0.909 0.545 CB 1.125 10 residues pruned to eliminate duplicates Z: 8 13.759 1.631 0.848 0.814 1.000 0.714 CB 1.313 10 residues pruned to eliminate duplicates Z: 9 9.034 1.886 0.308 0.818 0.875 0.875 CB 1.123 9 residues pruned to eliminate duplicates Z: 7 7.947 1.582 0.941 0.678 0.833 0.833 CB 1.076 5 residues pruned to eliminate duplicates Z: 13 16.392 1.734 0.909 0.821 1.000 0.417 CA 1.082 13 residues pruned to eliminate duplicates Z: 7 4.952 1.695 0.167 0.719 0.833 0.500 CB 1.006 7 residues pruned to eliminate duplicates Z: 12 16.890 1.859 0.878 0.884 0.909 0.727 CA 1.159 12 residues pruned to eliminate duplicates Z: 11 11.020 1.729 0.619 0.506 1.000 0.400 N 1.237 6 residues pruned to eliminate duplicates Z: 17 19.441 1.705 0.778 0.855 1.000 0.750 CA 1.183 17 residues pruned to eliminate duplicates Z: 17 15.362 1.730 0.628 0.906 1.000 0.875 CA 0.970 17 residues pruned to eliminate duplicates Z: 9 7.614 1.679 0.459 0.818 1.000 0.875 CA 0.833 9 residues pruned to eliminate duplicates Z: 11 9.131 1.747 0.262 0.875 1.000 0.800 CA 0.953 11 residues pruned to eliminate duplicates Z: 10 12.435 1.690 0.694 0.850 0.889 0.667 N 1.207 9 residues pruned to eliminate duplicates Z: 8 5.162 1.718 0.588 0.397 0.714 0.429 N 1.117 Z: 9 7.763 1.690 0.448 0.811 0.875 0.250 CB 0.978 9 residues pruned to eliminate duplicates Z: 8 8.042 1.652 0.722 0.798 0.714 0.571 N 1.153 8 residues pruned to eliminate duplicates Z: 27 19.906 1.734 0.684 0.537 1.000 0.731 CB 1.290 31 residues pruned to eliminate duplicates Z: 7 4.766 1.692 0.692 0.245 0.667 0.333 CB 1.368 Z: 13 20.216 1.860 0.686 0.913 1.000 0.917 CA 1.316 13 residues pruned to eliminate duplicates Z: 11 4.764 1.613 0.342 0.477 0.900 0.600 CB 0.791 2 residues pruned to eliminate duplicates Z: 6 7.244 1.820 0.235 0.738 0.800 0.600 CA 1.456 6 residues pruned to eliminate duplicates Z: 8 14.509 1.689 0.852 0.855 1.000 0.857 N 1.294 8 residues pruned to eliminate duplicates Z: 9 7.444 1.747 0.277 0.840 1.000 0.875 CA 0.880 9 residues pruned to eliminate duplicates Z: 20 18.214 1.731 0.693 0.719 0.947 0.632 CA 1.234 20 residues pruned to eliminate duplicates Z: 9 6.645 1.719 -0.011 0.822 1.000 0.875 CA 1.045 Z: 7 7.900 1.753 0.514 0.718 0.833 0.667 CB 1.197 7 residues pruned to eliminate duplicates Z: 15 13.506 1.640 0.778 0.836 0.786 0.643 CB 1.179 15 residues pruned to eliminate duplicates Z: 6 7.606 1.650 0.970 0.852 0.800 0.800 CA 0.968 6 residues pruned to eliminate duplicates Z: 9 8.616 1.586 0.724 0.858 0.875 0.500 N 0.938 9 residues pruned to eliminate duplicates Z: 11 8.494 1.597 0.362 0.797 0.900 0.700 CB 1.058 11 residues pruned to eliminate duplicates Z: 27 15.085 1.797 0.448 0.647 0.846 0.654 CB 1.172 22 residues pruned to eliminate duplicates Z: 11 8.177 1.595 0.479 0.596 0.900 0.600 CB 1.110 Z: 15 21.637 2.045 0.593 0.856 0.929 0.429 CA 1.411 15 residues pruned to eliminate duplicates Z: 14 20.050 1.762 0.614 0.878 1.000 0.769 CB 1.419 14 residues pruned to eliminate duplicates Z: 13 15.829 1.808 0.566 0.872 1.000 0.833 CB 1.177 13 residues pruned to eliminate duplicates Z: 7 10.801 1.588 0.608 0.773 1.000 0.833 CA 1.356 7 residues pruned to eliminate duplicates Z: 7 4.499 1.307 0.492 0.543 1.000 0.667 CA 0.902 Z: 6 3.415 1.623 0.228 0.654 0.800 0.800 CB 0.830 Z: 17 4.364 1.548 -0.015 0.226 0.875 0.375 CB 1.126 17 residues pruned to eliminate duplicates Z: 17 17.279 1.782 0.784 0.885 0.938 0.812 CA 1.047 18 residues pruned to eliminate duplicates Z: 11 6.036 1.665 0.656 0.522 0.900 0.800 CB 0.752 5 residues pruned to eliminate duplicates Z: 18 7.845 1.654 0.592 0.416 0.765 0.471 CB 1.031 16 residues pruned to eliminate duplicates Z: 15 17.423 1.775 0.663 0.807 0.929 0.643 CB 1.299 15 residues pruned to eliminate duplicates Z: 8 9.939 1.733 0.434 0.903 1.000 1.000 CA 1.077 8 residues pruned to eliminate duplicates Z: 10 16.450 1.833 0.694 0.896 1.000 0.778 CA 1.265 10 residues pruned to eliminate duplicates Z: 8 2.596 1.464 0.354 0.276 0.571 0.286 CA 1.116 Z: 9 7.123 1.525 0.235 0.781 1.000 0.625 CA 1.044 9 residues pruned to eliminate duplicates Z: 20 15.425 1.743 0.442 0.884 0.947 0.789 CB 1.074 20 residues pruned to eliminate duplicates Z: 6 6.792 1.724 0.240 0.806 1.000 0.600 CB 1.088 6 residues pruned to eliminate duplicates Z: 8 4.730 1.545 0.457 0.830 1.000 0.857 CB 0.597 Z: 8 6.177 1.618 0.611 0.543 0.857 0.857 CB 1.002 9 residues pruned to eliminate duplicates Z: 10 5.701 1.607 0.018 0.569 1.000 0.556 CB 1.087 5 residues pruned to eliminate duplicates Z: 8 7.501 1.874 0.215 0.600 0.857 0.571 CA 1.321 8 residues pruned to eliminate duplicates Z: 19 9.210 1.617 0.508 0.440 0.778 0.500 C 1.217 24 residues pruned to eliminate duplicates Z: 12 4.240 1.422 0.309 0.201 0.818 0.364 N 1.198 Z: 15 14.054 1.755 0.569 0.811 0.857 0.571 CA 1.214 15 residues pruned to eliminate duplicates Z: 13 11.337 1.842 0.251 0.842 1.000 0.917 CA 1.059 13 residues pruned to eliminate duplicates Z: 10 9.874 1.784 0.436 0.605 1.000 0.556 CA 1.163 10 residues pruned to eliminate duplicates Z: 12 13.900 1.728 0.669 0.897 1.000 0.818 CA 1.041 12 residues pruned to eliminate duplicates Z: 15 10.126 1.684 0.471 0.822 1.000 0.786 CA 0.827 14 residues pruned to eliminate duplicates Z: 8 6.514 1.803 -0.050 0.826 1.000 0.714 CA 1.083 8 residues pruned to eliminate duplicates Z: 6 2.440 1.150 0.312 0.478 1.000 0.800 CA 0.740 6 residues pruned to eliminate duplicates Z: 9 5.656 1.491 0.410 0.513 0.875 0.500 C 1.073 8 residues pruned to eliminate duplicates Z: 7 5.022 1.479 0.756 0.546 0.833 0.667 CA 0.906 Z: 12 9.176 1.718 0.170 0.752 0.909 0.818 CA 1.209 8 residues pruned to eliminate duplicates Z: 11 7.350 1.541 0.530 0.576 0.900 0.500 CB 1.018 10 residues pruned to eliminate duplicates Z: 19 12.591 1.734 0.285 0.695 0.889 0.667 CB 1.255 19 residues pruned to eliminate duplicates Z: 17 16.114 1.776 0.543 0.857 1.000 0.688 CA 1.083 16 residues pruned to eliminate duplicates 6 1.222 1.212 -0.047 0.325 0.600 0.400 N 0.957 ? Z: 8 9.269 1.708 0.279 0.686 1.000 0.571 CB 1.353 8 residues pruned to eliminate duplicates Z: 32 19.989 1.838 0.477 0.615 0.903 0.613 CB 1.314 26 residues pruned to eliminate duplicates Z: 16 23.036 1.789 0.916 0.851 1.000 0.800 CA 1.284 17 residues pruned to eliminate duplicates Z: 10 9.870 1.665 0.498 0.907 1.000 0.667 CA 0.937 10 residues pruned to eliminate duplicates Z: 12 12.702 1.614 0.603 0.844 0.909 0.727 CB 1.211 12 residues pruned to eliminate duplicates Z: 6 5.331 1.539 0.763 0.482 0.800 0.600 O 1.118 6 residues pruned to eliminate duplicates Z: 21 9.749 1.670 0.202 0.474 0.950 0.750 CA 1.174 16 residues pruned to eliminate duplicates Z: 11 7.544 1.623 0.898 0.420 0.800 0.600 CB 1.052 11 residues pruned to eliminate duplicates Z: 13 8.235 1.402 0.469 0.552 1.000 0.417 CB 1.098 13 residues pruned to eliminate duplicates Z: 16 13.082 1.699 0.446 0.845 0.933 0.667 CA 1.095 16 residues pruned to eliminate duplicates Z: 11 8.974 1.632 0.707 0.483 0.900 0.400 N 1.152 10 residues pruned to eliminate duplicates Z: 7 11.968 1.756 1.174 0.856 1.000 0.500 CB 0.944 8 residues pruned to eliminate duplicates Z: 7 6.123 1.672 0.086 0.876 1.000 1.000 CA 1.000 7 residues pruned to eliminate duplicates Z: 9 3.765 1.387 0.286 0.425 0.750 0.375 N 1.076 9 residues pruned to eliminate duplicates Z: 18 13.394 1.850 0.461 0.639 0.941 0.765 CA 1.122 25 residues pruned to eliminate duplicates Z: 10 6.984 1.824 0.314 0.412 1.000 0.778 CB 1.065 10 residues pruned to eliminate duplicates Z: 17 10.057 1.754 0.320 0.496 0.938 0.688 CA 1.163 17 residues pruned to eliminate duplicates Z: 6 5.123 1.691 0.505 0.829 0.800 0.600 CB 0.847 6 residues pruned to eliminate duplicates Z: 8 6.499 1.483 0.864 0.362 1.000 0.714 N 1.031 8 residues pruned to eliminate duplicates Z: 10 3.115 1.239 0.529 0.346 0.667 0.333 CB 0.971 Z: 7 2.952 1.397 0.874 0.232 0.833 0.333 N 0.755 Z: 7 7.475 1.673 0.468 0.781 0.833 0.833 N 1.164 7 residues pruned to eliminate duplicates Z: 14 10.452 1.736 0.471 0.735 0.846 0.692 CA 1.086 14 residues pruned to eliminate duplicates Z: 6 8.412 1.839 0.310 0.851 1.000 0.800 CB 1.156 6 residues pruned to eliminate duplicates Z: 7 3.937 1.508 0.325 0.569 0.833 0.667 CB 0.903 Z: 11 9.195 1.748 0.304 0.865 1.000 0.900 CA 0.935 11 residues pruned to eliminate duplicates Z: 10 4.268 1.579 0.329 0.374 0.889 0.556 CA 0.873 10 residues pruned to eliminate duplicates Z: 9 3.697 1.252 0.478 0.514 0.750 0.500 N 0.929 Z: 10 6.408 1.556 0.192 0.784 1.000 0.889 CA 0.897 9 residues pruned to eliminate duplicates Z: 14 8.147 1.650 0.444 0.458 0.846 0.692 CB 1.170 14 residues pruned to eliminate duplicates Z: 11 6.186 1.697 0.355 0.520 0.800 0.700 CA 1.042 11 residues pruned to eliminate duplicates Z: 15 16.665 1.801 0.488 0.878 1.000 0.786 CA 1.206 15 residues pruned to eliminate duplicates Z: 15 13.075 1.638 0.709 0.821 1.000 0.643 CA 0.945 15 residues pruned to eliminate duplicates Z: 51 21.778 1.818 0.352 0.555 0.900 0.540 CB 1.320 51 residues pruned to eliminate duplicates Z: 16 18.272 1.791 0.849 0.819 0.800 0.533 CA 1.350 16 residues pruned to eliminate duplicates Z: 12 14.726 1.582 0.804 0.912 1.000 1.000 CB 1.101 12 residues pruned to eliminate duplicates Z: 14 5.341 1.606 0.095 0.474 0.692 0.538 CB 1.250 15 residues pruned to eliminate duplicates Z: 6 2.056 1.293 0.344 0.396 0.800 0.400 CB 0.738 Z: 17 17.162 1.732 0.627 0.823 0.938 0.750 CA 1.227 17 residues pruned to eliminate duplicates Z: 8 3.580 1.434 0.500 0.508 0.571 0.286 N 1.093 6 0.797 1.255 0.237 0.302 1.000 0.600 CB 0.286 ? Z: 8 6.407 1.741 0.114 0.891 1.000 1.000 CB 0.898 8 residues pruned to eliminate duplicates Z: 14 12.320 1.725 0.138 0.876 1.000 0.923 CB 1.266 14 residues pruned to eliminate duplicates Z: 6 2.325 1.383 0.410 0.428 0.800 0.800 CB 0.719 Z: 6 3.588 1.580 0.330 0.684 1.000 0.600 CB 0.645 Z: 9 7.650 1.753 -0.143 0.896 1.000 1.000 CA 1.289 9 residues pruned to eliminate duplicates Z: 7 4.786 1.617 -0.051 0.622 1.000 0.833 CA 1.135 7 residues pruned to eliminate duplicates Z: 15 21.032 1.856 1.034 0.885 0.929 0.643 CB 1.158 15 residues pruned to eliminate duplicates Z: 14 7.703 1.538 0.751 0.334 0.923 0.308 CB 1.029 14 residues pruned to eliminate duplicates Z: 10 7.190 1.473 0.578 0.612 1.000 0.667 CA 0.928 10 residues pruned to eliminate duplicates Z: 9 5.929 1.521 0.546 0.643 0.875 0.625 CB 0.891 9 residues pruned to eliminate duplicates Z: 20 14.814 1.767 0.600 0.662 0.895 0.579 CA 1.156 20 residues pruned to eliminate duplicates Z: 14 9.089 1.591 0.911 0.544 0.923 0.692 CB 0.860 19 residues pruned to eliminate duplicates Z: 11 9.971 1.667 0.257 0.861 1.000 0.700 CA 1.105 11 residues pruned to eliminate duplicates 7 1.343 1.489 0.547 0.643 1.000 0.667 CB 0.208 ? Z: 9 3.303 1.383 0.635 0.301 0.750 0.375 CA 0.860 9 residues pruned to eliminate duplicates Z: 11 13.692 1.757 0.956 0.824 0.900 0.500 CB 1.058 11 residues pruned to eliminate duplicates Z: 10 3.621 1.478 0.179 0.390 0.889 0.444 CB 0.875 6 1.936 1.409 0.086 0.760 1.000 0.600 CB 0.449 ? Z: 7 3.717 1.447 0.575 0.378 0.667 0.500 C 1.137 Z: 6 2.924 1.758 0.330 0.550 0.800 0.400 CA 0.666 6 residues pruned to eliminate duplicates 6 1.441 1.529 -0.322 0.508 1.000 0.600 CB 0.616 ? Z: 11 13.569 1.841 0.269 0.869 1.000 1.000 CA 1.341 11 residues pruned to eliminate duplicates Z: 22 13.425 1.709 0.672 0.669 0.857 0.571 CA 1.023 22 residues pruned to eliminate duplicates Z: 7 5.466 2.049 -0.367 0.889 1.000 1.000 CA 1.239 7 residues pruned to eliminate duplicates Z: 13 12.985 1.702 0.714 0.844 1.000 0.833 CA 0.956 12 residues pruned to eliminate duplicates 6 1.432 1.123 0.166 0.316 0.800 0.400 N 0.749 ? Z: 6 3.819 1.605 0.194 0.743 0.800 0.800 CA 0.896 6 residues pruned to eliminate duplicates Z: 21 10.225 1.657 0.497 0.454 0.800 0.500 CB 1.208 7 residues pruned to eliminate duplicates Z: 6 3.299 1.618 -0.018 0.757 1.000 1.000 CB 0.739 Z: 8 3.492 1.302 0.461 0.306 0.857 0.714 CB 1.004 Z: 7 4.771 1.262 0.730 0.664 0.833 0.667 CB 0.920 Z: 10 2.404 1.148 0.400 0.315 0.667 0.444 N 0.917 Z: 13 4.639 1.431 0.643 0.421 0.750 0.250 CB 0.825 8 residues pruned to eliminate duplicates Z: 11 4.009 1.438 0.277 0.321 0.800 0.400 CA 1.052 11 residues pruned to eliminate duplicates Z: 13 6.598 1.426 0.225 0.460 1.000 0.333 CB 1.137 26 residues pruned to eliminate duplicates Z: 16 13.505 1.643 0.612 0.812 0.867 0.333 CB 1.157 16 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 12 11.886 1.906 0.489 0.701 0.909 0.545 CA 1.157 12 residues pruned to eliminate duplicates Z: 14 16.336 1.827 0.755 0.657 0.923 0.769 CA 1.323 14 residues pruned to eliminate duplicates Z: 16 24.579 1.880 0.964 0.920 0.933 0.733 CA 1.297 16 residues pruned to eliminate duplicates Z: 16 28.561 1.866 1.163 0.923 1.000 0.800 CA 1.284 17 residues pruned to eliminate duplicates Z: 17 23.101 1.831 0.965 0.891 1.000 0.875 CA 1.154 17 residues pruned to eliminate duplicates Z: 12 16.123 1.887 0.911 0.739 1.000 0.727 CA 1.089 12 residues pruned to eliminate duplicates Z: 15 27.458 1.917 1.152 0.916 1.000 0.857 CA 1.256 16 residues pruned to eliminate duplicates Z: 17 23.019 1.837 0.873 0.939 1.000 0.812 CA 1.162 16 residues pruned to eliminate duplicates Z: 16 26.130 1.861 1.000 0.916 1.000 0.600 CA 1.280 16 residues pruned to eliminate duplicates Z: 17 29.399 1.872 1.108 0.865 1.000 0.688 CA 1.365 17 residues pruned to eliminate duplicates Z: 10 19.383 1.876 1.091 0.787 0.889 0.556 CA 1.440 10 residues pruned to eliminate duplicates Z: 10 17.289 1.876 1.012 0.704 0.889 0.556 CA 1.427 10 residues pruned to eliminate duplicates Z: 17 30.314 1.831 1.279 0.937 1.000 0.812 CB 1.264 17 residues pruned to eliminate duplicates Z: 12 17.013 1.741 0.823 0.845 0.909 0.273 CB 1.321 12 residues pruned to eliminate duplicates Z: 13 14.474 1.799 0.972 0.581 0.833 0.417 CA 1.308 13 residues pruned to eliminate duplicates Z: 23 16.070 1.808 0.306 0.697 0.909 0.636 CA 1.333 23 residues pruned to eliminate duplicates Z: 19 10.782 1.725 0.392 0.676 0.778 0.500 CB 1.157 19 residues pruned to eliminate duplicates Z: 50 23.323 1.816 0.460 0.629 0.898 0.531 CB 1.239 50 residues pruned to eliminate duplicates Z: 18 9.962 1.694 0.459 0.513 0.882 0.412 CB 1.094 18 residues pruned to eliminate duplicates Z: 19 13.052 1.745 0.546 0.683 0.889 0.500 CB 1.084 19 residues pruned to eliminate duplicates Z: 18 14.158 1.801 0.475 0.740 0.882 0.647 CA 1.181 18 residues pruned to eliminate duplicates Z: 19 11.367 1.702 0.420 0.711 0.833 0.556 CA 1.098 19 residues pruned to eliminate duplicates Z: 31 22.867 1.895 0.615 0.664 0.900 0.667 CA 1.302 32 residues pruned to eliminate duplicates Z: 17 16.513 1.711 0.610 0.809 1.000 0.625 CA 1.144 16 residues pruned to eliminate duplicates Z: 17 13.434 1.729 0.501 0.751 0.938 0.500 CA 1.103 17 residues pruned to eliminate duplicates Z: 15 13.246 1.793 0.694 0.810 0.857 0.714 CB 1.038 15 residues pruned to eliminate duplicates Z: 18 12.793 1.762 0.523 0.748 0.882 0.529 CA 1.050 18 residues pruned to eliminate duplicates Z: 18 12.812 1.807 0.350 0.729 0.941 0.529 CA 1.101 18 residues pruned to eliminate duplicates Z: 23 14.537 1.849 0.369 0.652 0.864 0.500 CA 1.230 23 residues pruned to eliminate duplicates Z: 16 15.708 1.877 0.634 0.540 0.933 0.733 CA 1.362 16 residues pruned to eliminate duplicates Z: 15 11.481 1.789 0.494 0.554 0.857 0.714 CA 1.270 15 residues pruned to eliminate duplicates Z: 8 5.723 1.794 0.337 0.342 0.857 0.571 CA 1.250 8 residues pruned to eliminate duplicates Z: 14 15.284 1.868 0.609 0.630 0.923 0.769 CB 1.352 14 residues pruned to eliminate duplicates Z: 9 6.886 1.819 0.202 0.491 0.875 0.500 CA 1.284 9 residues pruned to eliminate duplicates Z: 41 20.260 1.789 0.453 0.524 0.925 0.550 CA 1.302 41 residues pruned to eliminate duplicates Z: 16 14.398 1.907 0.462 0.503 1.000 0.667 CA 1.329 16 residues pruned to eliminate duplicates Z: 42 24.452 1.843 0.678 0.568 0.902 0.512 CB 1.281 42 residues pruned to eliminate duplicates Z: 15 17.410 1.926 0.498 0.577 1.000 0.857 CA 1.497 15 residues pruned to eliminate duplicates Z: 51 24.427 1.851 0.486 0.575 0.920 0.640 CB 1.269 51 residues pruned to eliminate duplicates Z: 9 8.757 1.850 0.542 0.400 1.000 0.750 CB 1.205 9 residues pruned to eliminate duplicates Z: 16 14.756 1.857 0.569 0.488 0.933 0.667 CB 1.418 16 residues pruned to eliminate duplicates Z: 23 12.924 1.802 0.415 0.398 0.909 0.591 CB 1.323 23 residues pruned to eliminate duplicates Z: 26 16.171 1.844 0.543 0.579 0.960 0.480 CB 1.097 26 residues pruned to eliminate duplicates Z: 54 27.782 1.837 0.675 0.522 0.943 0.604 CB 1.287 59 residues pruned to eliminate duplicates Z: 18 13.521 1.798 0.336 0.695 0.941 0.706 CB 1.214 18 residues pruned to eliminate duplicates Z: 25 16.203 1.786 0.529 0.446 0.917 0.417 CA 1.396 25 residues pruned to eliminate duplicates Z: 29 18.439 1.803 0.655 0.553 0.929 0.393 CB 1.195 29 residues pruned to eliminate duplicates Z: 33 22.903 1.821 0.707 0.553 0.969 0.500 CB 1.277 33 residues pruned to eliminate duplicates Z: 26 17.976 1.818 0.606 0.601 0.920 0.480 CB 1.216 26 residues pruned to eliminate duplicates Z: 27 28.134 1.861 0.844 0.666 1.000 0.615 CB 1.379 27 residues pruned to eliminate duplicates Z: 32 24.347 1.870 0.734 0.625 0.935 0.516 CB 1.281 32 residues pruned to eliminate duplicates Z: 30 24.010 1.935 0.664 0.611 0.931 0.414 CB 1.339 30 residues pruned to eliminate duplicates Z: 22 14.180 1.787 0.511 0.669 0.905 0.524 CB 1.083 22 residues pruned to eliminate duplicates Z: 42 29.712 1.873 0.724 0.633 0.951 0.659 CB 1.334 42 residues pruned to eliminate duplicates Z: 33 21.090 1.817 0.626 0.559 0.969 0.656 CB 1.230 33 residues pruned to eliminate duplicates Z: 23 16.518 1.756 0.641 0.682 0.909 0.545 CB 1.138 23 residues pruned to eliminate duplicates Z: 49 20.686 1.775 0.589 0.428 0.854 0.479 CB 1.336 49 residues pruned to eliminate duplicates Z: 41 27.664 1.872 0.695 0.545 0.950 0.650 CB 1.389 41 residues pruned to eliminate duplicates Z: 16 13.066 1.753 0.704 0.574 0.933 0.733 CB 1.127 16 residues pruned to eliminate duplicates Z: 21 15.213 1.813 0.674 0.460 0.900 0.550 CB 1.297 21 residues pruned to eliminate duplicates Z: 24 15.617 1.730 0.816 0.519 0.783 0.652 CB 1.300 24 residues pruned to eliminate duplicates Z: 58 30.795 1.851 0.621 0.616 0.930 0.632 CA 1.310 58 residues pruned to eliminate duplicates Z: 25 12.694 1.711 0.638 0.399 0.875 0.500 CB 1.175 25 residues pruned to eliminate duplicates Z: 17 14.916 1.883 0.762 0.502 1.000 0.625 CB 1.122 17 residues pruned to eliminate duplicates Z: 9 8.252 1.986 0.414 0.528 0.875 0.625 CA 1.155 9 residues pruned to eliminate duplicates Z: 40 22.697 1.836 0.708 0.504 0.846 0.513 CB 1.364 40 residues pruned to eliminate duplicates Z: 13 8.881 1.795 0.699 0.511 0.833 0.667 CA 0.998 13 residues pruned to eliminate duplicates Z: 10 14.217 1.955 0.844 0.505 1.000 0.667 CA 1.308 10 residues pruned to eliminate duplicates Z: 10 14.058 1.959 0.862 0.509 1.000 0.889 CA 1.274 10 residues pruned to eliminate duplicates Z: 66 27.290 1.786 0.582 0.561 0.923 0.569 CB 1.223 66 residues pruned to eliminate duplicates Z: 26 12.187 1.717 0.913 0.359 0.800 0.400 CB 1.080 26 residues pruned to eliminate duplicates Z: 28 15.108 1.820 0.860 0.480 0.815 0.667 CB 1.076 28 residues pruned to eliminate duplicates Z: 19 5.714 1.583 0.373 0.279 0.833 0.278 CB 0.954 19 residues pruned to eliminate duplicates Z: 13 10.990 1.667 0.643 0.530 1.000 0.417 CB 1.125 13 residues pruned to eliminate duplicates Z: 8 8.911 1.744 0.556 0.671 0.857 0.571 CB 1.237 8 residues pruned to eliminate duplicates Z: 11 10.682 1.800 0.732 0.453 0.900 0.500 CB 1.264 11 residues pruned to eliminate duplicates Z: 15 8.291 1.611 0.625 0.447 0.857 0.429 CB 1.042 15 residues pruned to eliminate duplicates Z: 12 11.036 1.728 0.675 0.496 0.909 0.636 CB 1.270 12 residues pruned to eliminate duplicates Z: 19 7.424 1.567 0.589 0.353 0.833 0.389 CB 0.989 19 residues pruned to eliminate duplicates Z: 14 8.780 1.739 0.520 0.400 0.923 0.692 CB 1.109 14 residues pruned to eliminate duplicates Z: 15 7.667 1.742 0.417 0.393 0.857 0.500 CB 1.085 15 residues pruned to eliminate duplicates Z: 10 12.142 1.828 0.754 0.745 0.889 0.778 CA 1.141 9 residues pruned to eliminate duplicates Z: 10 18.515 1.837 1.098 0.850 1.000 0.556 CB 1.186 16 residues pruned to eliminate duplicates Z: 11 16.862 1.782 0.895 0.847 1.000 0.700 CA 1.172 11 residues pruned to eliminate duplicates Z: 17 16.965 1.759 0.812 0.669 1.000 0.625 CA 1.139 17 residues pruned to eliminate duplicates Z: 9 14.048 1.841 0.862 0.713 1.000 0.625 CA 1.194 9 residues pruned to eliminate duplicates Z: 22 15.411 1.728 0.641 0.555 0.952 0.476 CB 1.181 22 residues pruned to eliminate duplicates Z: 12 9.031 1.670 0.514 0.694 1.000 0.727 CA 0.902 12 residues pruned to eliminate duplicates Z: 17 15.889 1.823 0.561 0.718 1.000 0.812 CA 1.145 17 residues pruned to eliminate duplicates Z: 14 7.842 1.631 0.557 0.357 0.846 0.231 CB 1.181 18 residues pruned to eliminate duplicates 6 1.188 1.423 0.121 0.635 0.600 0.400 CB 0.489 ? Z: 6 2.629 1.603 0.434 0.352 0.800 0.400 CA 0.750 6 residues pruned to eliminate duplicates Z: 11 9.562 1.733 0.632 0.366 1.000 0.600 CB 1.235 13 residues pruned to eliminate duplicates Z: 6 3.340 1.220 0.636 0.339 1.000 0.600 CA 0.892 6 residues pruned to eliminate duplicates Z: 14 7.119 1.660 0.467 0.327 0.846 0.538 CB 1.160 14 residues pruned to eliminate duplicates Z: 14 8.864 1.692 0.591 0.371 0.923 0.462 CB 1.136 13 residues pruned to eliminate duplicates Z: 7 5.720 1.467 0.294 0.402 1.000 0.500 C 1.363 7 residues pruned to eliminate duplicates Z: 21 8.209 1.609 0.501 0.363 0.900 0.450 CB 0.978 13 residues pruned to eliminate duplicates Z: 16 17.605 1.756 0.656 0.812 0.933 0.667 CA 1.276 16 residues pruned to eliminate duplicates Z: 16 18.941 1.775 0.777 0.877 1.000 0.733 CA 1.126 16 residues pruned to eliminate duplicates Z: 17 18.842 1.753 0.823 0.829 0.875 0.750 CA 1.267 16 residues pruned to eliminate duplicates Z: 16 20.940 1.767 0.748 0.812 1.000 0.733 CA 1.334 17 residues pruned to eliminate duplicates Z: 16 20.281 1.787 0.735 0.824 0.933 0.733 CA 1.367 16 residues pruned to eliminate duplicates Z: 16 19.575 1.792 0.828 0.738 0.933 0.667 CA 1.336 16 residues pruned to eliminate duplicates Z: 17 19.761 1.753 0.826 0.734 0.938 0.750 CA 1.334 17 residues pruned to eliminate duplicates Z: 18 16.238 1.715 0.758 0.710 0.824 0.647 CA 1.312 18 residues pruned to eliminate duplicates Z: 20 15.422 1.647 0.656 0.644 0.947 0.632 CA 1.197 20 residues pruned to eliminate duplicates Z: 18 16.838 1.725 0.768 0.722 0.824 0.412 CA 1.330 18 residues pruned to eliminate duplicates Z: 16 17.384 1.801 0.831 0.741 0.867 0.533 CA 1.266 16 residues pruned to eliminate duplicates Z: 16 19.703 1.773 1.069 0.773 0.867 0.400 CA 1.258 17 residues pruned to eliminate duplicates Z: 17 24.873 1.779 1.039 0.836 1.000 0.375 CA 1.284 16 residues pruned to eliminate duplicates Z: 16 17.681 1.773 1.006 0.829 0.867 0.400 CB 1.115 16 residues pruned to eliminate duplicates Z: 17 20.710 1.721 1.003 0.797 0.938 0.750 CB 1.235 17 residues pruned to eliminate duplicates Z: 6 2.932 1.515 0.137 0.343 1.000 0.400 CB 0.904 Z: 6 4.556 1.454 0.663 0.468 1.000 0.800 CA 0.871 6 residues pruned to eliminate duplicates Z: 16 14.196 1.910 0.699 0.627 1.000 0.800 CA 1.002 16 residues pruned to eliminate duplicates Z: 10 6.703 1.788 0.583 0.381 0.778 0.556 CA 1.152 9 residues pruned to eliminate duplicates Z: 10 8.918 1.879 0.381 0.691 0.889 0.778 CA 1.082 10 residues pruned to eliminate duplicates Z: 19 11.469 1.862 0.224 0.638 0.889 0.722 CA 1.172 20 residues pruned to eliminate duplicates Z: 14 8.000 1.711 0.180 0.891 1.000 0.846 CA 0.790 14 residues pruned to eliminate duplicates Z: 22 11.748 1.854 0.301 0.500 0.905 0.619 CA 1.174 22 residues pruned to eliminate duplicates Z: 12 13.818 1.790 0.594 0.894 1.000 0.727 CA 1.048 12 residues pruned to eliminate duplicates Z: 10 10.800 1.931 0.259 0.877 0.889 0.889 CA 1.210 10 residues pruned to eliminate duplicates Z: 11 11.769 1.920 0.435 0.624 0.900 0.800 CA 1.335 11 residues pruned to eliminate duplicates Z: 25 14.797 1.821 0.339 0.520 0.917 0.542 CB 1.325 25 residues pruned to eliminate duplicates Z: 22 13.883 1.849 0.328 0.634 0.857 0.667 CA 1.269 22 residues pruned to eliminate duplicates Z: 12 19.368 1.969 0.798 0.854 1.000 0.545 CA 1.218 12 residues pruned to eliminate duplicates Z: 14 15.736 1.954 0.655 0.769 0.846 0.615 CB 1.257 14 residues pruned to eliminate duplicates Z: 26 19.782 1.818 0.591 0.688 0.960 0.640 CA 1.199 26 residues pruned to eliminate duplicates Z: 13 16.294 1.883 0.720 0.815 0.917 0.917 CA 1.204 13 residues pruned to eliminate duplicates Z: 23 17.097 1.787 0.632 0.702 0.864 0.455 CB 1.204 23 residues pruned to eliminate duplicates Z: 19 7.841 1.696 0.386 0.397 0.722 0.500 CB 1.214 19 residues pruned to eliminate duplicates Z: 19 9.388 1.730 0.311 0.448 0.889 0.611 CA 1.158 19 residues pruned to eliminate duplicates Z: 16 10.821 1.772 0.289 0.486 0.933 0.600 CA 1.329 16 residues pruned to eliminate duplicates Z: 27 17.938 1.826 0.514 0.649 0.962 0.577 CB 1.151 27 residues pruned to eliminate duplicates Z: 29 14.353 1.777 0.218 0.647 0.929 0.679 CB 1.177 29 residues pruned to eliminate duplicates Z: 17 10.092 1.722 0.209 0.584 0.938 0.500 CB 1.192 17 residues pruned to eliminate duplicates Z: 17 9.165 1.792 0.165 0.519 0.938 0.625 CA 1.150 17 residues pruned to eliminate duplicates Z: 11 4.765 1.653 0.066 0.375 0.900 0.500 CB 1.086 11 residues pruned to eliminate duplicates Z: 19 10.236 1.662 0.461 0.498 0.889 0.667 CB 1.120 19 residues pruned to eliminate duplicates Z: 28 14.963 1.787 0.366 0.685 0.815 0.556 CA 1.223 28 residues pruned to eliminate duplicates Z: 21 10.091 1.697 0.361 0.487 0.850 0.400 CA 1.165 21 residues pruned to eliminate duplicates Z: 18 9.120 1.717 0.310 0.451 0.824 0.529 CA 1.255 18 residues pruned to eliminate duplicates Z: 16 13.532 1.767 0.531 0.618 1.000 0.733 CA 1.155 16 residues pruned to eliminate duplicates Z: 23 13.564 1.693 0.484 0.588 0.955 0.682 CA 1.107 23 residues pruned to eliminate duplicates Z: 21 12.862 1.703 0.526 0.592 0.900 0.550 CA 1.126 21 residues pruned to eliminate duplicates Z: 33 15.684 1.688 0.411 0.503 0.969 0.594 CB 1.198 33 residues pruned to eliminate duplicates Z: 42 20.712 1.754 0.592 0.600 0.951 0.634 CA 1.108 42 residues pruned to eliminate duplicates Z: 12 4.992 1.362 0.446 0.342 0.818 0.636 CB 1.109 12 residues pruned to eliminate duplicates Z: 9 3.504 1.593 0.126 0.254 1.000 0.625 CB 0.916 9 residues pruned to eliminate duplicates Z: 10 4.385 1.552 0.238 0.292 1.000 0.556 CA 0.961 10 residues pruned to eliminate duplicates Z: 19 11.208 1.698 0.377 0.409 1.000 0.833 CA 1.243 19 residues pruned to eliminate duplicates Z: 13 4.620 1.478 0.275 0.355 0.917 0.417 CB 0.903 13 residues pruned to eliminate duplicates Z: 19 7.117 1.715 0.407 0.371 0.833 0.667 CA 0.958 19 residues pruned to eliminate duplicates Z: 14 6.938 1.765 0.281 0.345 1.000 0.538 CA 1.007 14 residues pruned to eliminate duplicates Z: 16 9.247 1.762 0.267 0.450 1.000 0.667 CA 1.125 9 residues pruned to eliminate duplicates Z: 7 4.573 1.505 0.416 0.484 1.000 1.000 CA 0.891 7 residues pruned to eliminate duplicates Z: 8 4.838 1.712 0.303 0.355 0.857 0.714 N 1.119 Z: 19 12.180 1.783 0.386 0.736 0.944 0.833 CA 0.995 15 residues pruned to eliminate duplicates Z: 14 10.206 1.711 0.877 0.883 0.923 0.769 CA 0.691 14 residues pruned to eliminate duplicates Z: 36 21.561 1.762 0.773 0.589 0.943 0.657 CA 1.137 85 residues pruned to eliminate duplicates Z: 11 16.307 1.778 1.112 0.872 1.000 0.800 CA 1.001 11 residues pruned to eliminate duplicates Z: 18 17.319 1.827 0.776 0.661 1.000 0.706 CB 1.115 18 residues pruned to eliminate duplicates Z: 24 23.794 1.878 0.949 0.680 0.957 0.783 CA 1.201 34 residues pruned to eliminate duplicates Z: 9 12.569 1.829 0.933 0.886 0.875 0.750 CA 1.037 9 residues pruned to eliminate duplicates Z: 19 17.982 1.808 0.961 0.601 0.889 0.722 CB 1.221 19 residues pruned to eliminate duplicates Z: 19 13.970 1.823 0.703 0.556 0.889 0.611 CB 1.130 19 residues pruned to eliminate duplicates Z: 31 21.472 1.842 0.545 0.614 0.967 0.700 CA 1.279 31 residues pruned to eliminate duplicates Z: 10 16.208 1.721 0.972 0.896 1.000 0.889 CA 1.140 10 residues pruned to eliminate duplicates Z: 21 17.748 1.792 0.757 0.604 0.950 0.650 CB 1.201 21 residues pruned to eliminate duplicates Z: 19 18.197 1.875 0.722 0.666 0.944 0.889 CA 1.206 19 residues pruned to eliminate duplicates Z: 20 19.457 1.828 0.749 0.684 1.000 0.789 CA 1.179 20 residues pruned to eliminate duplicates Z: 18 19.597 1.880 0.818 0.636 1.000 0.824 CA 1.224 18 residues pruned to eliminate duplicates Z: 35 20.108 1.796 0.560 0.533 0.941 0.676 CA 1.267 35 residues pruned to eliminate duplicates Z: 9 11.018 1.859 0.733 0.470 0.875 0.375 CA 1.425 9 residues pruned to eliminate duplicates Z: 18 18.214 1.887 1.022 0.567 0.882 0.588 CA 1.230 18 residues pruned to eliminate duplicates Z: 17 20.982 1.912 0.952 0.640 0.938 0.688 CA 1.315 17 residues pruned to eliminate duplicates Z: 19 20.098 1.900 0.942 0.617 0.889 0.500 CB 1.293 19 residues pruned to eliminate duplicates Z: 11 12.520 1.858 1.043 0.465 0.800 0.600 N 1.350 11 residues pruned to eliminate duplicates Z: 6 5.605 1.464 0.970 0.452 1.000 0.400 N 0.913 Z: 15 14.954 1.727 0.798 0.676 1.000 0.643 CA 1.094 15 residues pruned to eliminate duplicates Z: 14 12.310 1.699 0.561 0.686 1.000 0.692 CA 1.085 14 residues pruned to eliminate duplicates Z: 19 11.506 1.707 0.655 0.495 0.889 0.556 CA 1.086 17 residues pruned to eliminate duplicates Z: 11 16.195 1.776 0.888 0.766 1.000 0.700 CA 1.206 11 residues pruned to eliminate duplicates Z: 15 7.084 1.678 0.474 0.470 0.786 0.571 N 1.004 15 residues pruned to eliminate duplicates Z: 12 8.944 1.713 0.513 0.427 0.909 0.364 CA 1.235 12 residues pruned to eliminate duplicates Z: 17 11.116 1.685 0.673 0.521 0.875 0.438 CA 1.103 17 residues pruned to eliminate duplicates Z: 20 11.265 1.634 0.585 0.431 1.000 0.368 CA 1.071 20 residues pruned to eliminate duplicates Z: 17 11.612 1.665 0.722 0.494 0.938 0.438 CA 1.087 17 residues pruned to eliminate duplicates Z: 15 11.906 1.775 0.744 0.552 0.857 0.429 CA 1.139 15 residues pruned to eliminate duplicates Z: 17 14.089 1.721 0.677 0.554 1.000 0.812 CA 1.158 17 residues pruned to eliminate duplicates Z: 14 11.774 1.681 0.953 0.551 0.846 0.615 CA 1.119 14 residues pruned to eliminate duplicates Z: 23 12.930 1.666 0.662 0.443 0.909 0.545 N 1.161 17 residues pruned to eliminate duplicates Z: 24 11.379 1.665 0.706 0.395 0.826 0.522 CA 1.130 24 residues pruned to eliminate duplicates Z: 23 13.523 1.709 0.576 0.427 0.909 0.500 CA 1.270 22 residues pruned to eliminate duplicates Z: 25 14.508 1.710 0.591 0.466 0.917 0.333 N 1.228 25 residues pruned to eliminate duplicates Z: 23 12.588 1.716 0.560 0.438 0.955 0.591 CA 1.120 23 residues pruned to eliminate duplicates Z: 23 11.279 1.703 0.510 0.432 0.955 0.545 CA 1.052 23 residues pruned to eliminate duplicates Z: 23 12.447 1.675 0.611 0.429 0.955 0.500 N 1.110 23 residues pruned to eliminate duplicates Z: 29 17.319 1.841 0.613 0.648 0.786 0.643 CB 1.222 31 residues pruned to eliminate duplicates Z: 18 14.597 1.916 0.490 0.755 0.765 0.647 CA 1.292 18 residues pruned to eliminate duplicates Z: 27 18.479 1.846 0.433 0.645 0.923 0.577 CA 1.296 27 residues pruned to eliminate duplicates Z: 30 22.320 1.899 0.554 0.722 0.862 0.655 CA 1.333 30 residues pruned to eliminate duplicates Z: 25 19.972 1.877 0.595 0.679 0.875 0.542 CA 1.320 25 residues pruned to eliminate duplicates Z: 25 16.489 1.810 0.668 0.616 0.833 0.583 CA 1.199 25 residues pruned to eliminate duplicates Z: 35 20.029 1.932 0.371 0.705 0.853 0.647 CA 1.262 35 residues pruned to eliminate duplicates Z: 25 21.615 1.885 0.738 0.704 0.792 0.583 CA 1.413 25 residues pruned to eliminate duplicates Z: 64 28.976 1.828 0.525 0.581 0.952 0.571 CA 1.273 64 residues pruned to eliminate duplicates Z: 20 22.874 1.964 0.872 0.722 0.842 0.579 CA 1.387 20 residues pruned to eliminate duplicates Z: 32 19.954 1.817 0.720 0.570 0.871 0.581 CA 1.231 32 residues pruned to eliminate duplicates Z: 25 21.508 1.902 0.740 0.680 0.833 0.583 CB 1.349 25 residues pruned to eliminate duplicates Z: 24 21.218 1.898 0.725 0.672 0.870 0.522 CA 1.325 24 residues pruned to eliminate duplicates Z: 24 22.853 1.963 0.750 0.666 0.870 0.565 CA 1.368 24 residues pruned to eliminate duplicates Z: 15 21.069 1.955 0.739 0.694 0.929 0.357 CB 1.493 15 residues pruned to eliminate duplicates Z: 37 22.060 1.890 0.496 0.649 0.861 0.611 CA 1.314 37 residues pruned to eliminate duplicates Z: 24 22.448 1.929 0.782 0.664 0.870 0.522 CB 1.345 24 residues pruned to eliminate duplicates Z: 36 25.017 1.925 0.598 0.666 0.914 0.629 CA 1.289 36 residues pruned to eliminate duplicates Z: 48 23.848 1.880 0.422 0.623 0.851 0.638 CA 1.361 48 residues pruned to eliminate duplicates Z: 13 9.973 1.885 0.138 0.694 0.917 0.583 CA 1.227 13 residues pruned to eliminate duplicates Z: 73 34.229 1.834 0.586 0.615 0.917 0.556 CA 1.357 73 residues pruned to eliminate duplicates Z: 13 8.067 1.819 0.180 0.563 0.833 0.417 CA 1.225 13 residues pruned to eliminate duplicates Z: 69 29.576 1.868 0.512 0.616 0.868 0.515 CA 1.312 69 residues pruned to eliminate duplicates Z: 36 26.162 1.896 0.613 0.715 0.914 0.714 CA 1.301 36 residues pruned to eliminate duplicates Z: 52 22.648 1.827 0.417 0.554 0.922 0.725 CB 1.261 52 residues pruned to eliminate duplicates Z: 29 23.671 1.956 0.628 0.631 0.893 0.500 CA 1.391 29 residues pruned to eliminate duplicates Z: 18 11.055 1.780 0.125 0.647 1.000 0.529 CB 1.168 18 residues pruned to eliminate duplicates Z: 23 14.078 1.857 0.343 0.531 0.864 0.682 CA 1.352 23 residues pruned to eliminate duplicates Z: 24 18.610 1.807 0.547 0.631 1.000 0.826 CA 1.227 24 residues pruned to eliminate duplicates Z: 39 27.582 1.882 0.645 0.683 0.921 0.579 CB 1.326 39 residues pruned to eliminate duplicates Z: 47 27.067 1.897 0.600 0.635 0.891 0.609 CB 1.301 47 residues pruned to eliminate duplicates Z: 46 25.849 1.803 0.515 0.623 0.956 0.689 CA 1.315 46 residues pruned to eliminate duplicates Z: 39 26.392 1.833 0.598 0.629 0.974 0.658 CB 1.330 39 residues pruned to eliminate duplicates Z: 26 19.160 1.791 0.621 0.575 0.920 0.600 CA 1.335 26 residues pruned to eliminate duplicates Z: 47 23.482 1.757 0.606 0.580 0.913 0.500 CA 1.245 47 residues pruned to eliminate duplicates Z: 73 37.449 1.851 0.656 0.647 0.931 0.569 CB 1.349 73 residues pruned to eliminate duplicates Z: 30 17.469 1.837 0.709 0.546 0.862 0.655 CB 1.146 30 residues pruned to eliminate duplicates Z: 51 26.727 1.876 0.672 0.590 0.860 0.540 CA 1.285 51 residues pruned to eliminate duplicates Z: 30 17.279 1.823 0.656 0.538 0.862 0.517 CB 1.187 30 residues pruned to eliminate duplicates Z: 77 37.797 1.830 0.646 0.634 0.947 0.645 CA 1.339 103 residues pruned to eliminate duplicates Z: 6 5.082 1.588 0.641 0.437 1.000 0.600 CA 0.931 6 residues pruned to eliminate duplicates Z: 71 37.091 1.869 0.618 0.638 0.943 0.500 CA 1.367 71 residues pruned to eliminate duplicates Z: 27 18.356 1.820 0.615 0.566 0.923 0.615 CB 1.245 27 residues pruned to eliminate duplicates Z: 48 23.177 1.788 0.621 0.588 0.872 0.596 CA 1.229 48 residues pruned to eliminate duplicates Z: 74 34.478 1.836 0.689 0.610 0.877 0.534 CA 1.337 74 residues pruned to eliminate duplicates Z: 20 13.860 1.774 0.688 0.545 0.842 0.526 CA 1.207 20 residues pruned to eliminate duplicates Z: 16 11.635 1.815 0.485 0.453 0.933 0.533 CA 1.252 16 residues pruned to eliminate duplicates Z: 25 24.722 1.837 0.760 0.639 1.000 0.583 CB 1.371 25 residues pruned to eliminate duplicates Z: 49 28.559 1.829 0.671 0.622 0.917 0.625 CB 1.312 49 residues pruned to eliminate duplicates Z: 18 13.707 1.811 0.682 0.580 0.824 0.588 CA 1.228 18 residues pruned to eliminate duplicates Z: 24 19.145 1.789 0.625 0.611 0.913 0.565 CB 1.355 24 residues pruned to eliminate duplicates Z: 28 17.650 1.753 0.639 0.552 0.889 0.519 CB 1.265 28 residues pruned to eliminate duplicates Z: 18 16.031 1.873 0.685 0.568 0.882 0.529 CA 1.306 18 residues pruned to eliminate duplicates Z: 77 31.806 1.801 0.659 0.561 0.868 0.553 CA 1.325 77 residues pruned to eliminate duplicates Z: 43 25.480 1.820 0.708 0.590 0.857 0.429 CB 1.355 43 residues pruned to eliminate duplicates Z: 71 37.669 1.869 0.785 0.644 0.871 0.657 CB 1.354 71 residues pruned to eliminate duplicates Z: 76 36.985 1.837 0.693 0.640 0.907 0.653 CB 1.328 76 residues pruned to eliminate duplicates Z: 25 19.273 1.754 0.706 0.631 0.917 0.625 CB 1.269 25 residues pruned to eliminate duplicates Z: 24 22.691 1.861 0.587 0.663 0.957 0.609 CB 1.440 24 residues pruned to eliminate duplicates Z: 43 30.155 1.818 0.760 0.654 0.929 0.548 CB 1.357 43 residues pruned to eliminate duplicates Z: 34 18.314 1.775 0.777 0.495 0.879 0.636 CA 1.155 34 residues pruned to eliminate duplicates Z: 22 24.178 1.855 0.721 0.713 0.952 0.619 CB 1.430 22 residues pruned to eliminate duplicates Z: 23 23.155 1.844 0.841 0.647 1.000 0.455 CB 1.269 23 residues pruned to eliminate duplicates Z: 76 36.108 1.827 0.766 0.590 0.907 0.573 CB 1.307 76 residues pruned to eliminate duplicates Z: 22 15.983 1.796 0.656 0.616 0.857 0.667 CB 1.226 22 residues pruned to eliminate duplicates Z: 41 21.915 1.808 0.644 0.744 0.850 0.675 CB 1.102 41 residues pruned to eliminate duplicates Z: 43 24.407 1.778 0.638 0.700 0.929 0.643 CB 1.160 43 residues pruned to eliminate duplicates Z: 38 21.692 1.791 0.679 0.678 0.838 0.595 CB 1.201 38 residues pruned to eliminate duplicates Z: 15 10.938 1.842 0.370 0.687 0.857 0.643 CB 1.139 15 residues pruned to eliminate duplicates Z: 13 14.548 1.943 0.179 0.912 1.000 1.000 CB 1.298 13 residues pruned to eliminate duplicates Z: 13 13.706 1.880 0.252 0.906 1.000 0.917 CA 1.195 13 residues pruned to eliminate duplicates Z: 16 17.183 1.879 0.402 0.934 1.000 0.800 CA 1.174 16 residues pruned to eliminate duplicates Z: 94 39.267 1.831 0.705 0.677 0.882 0.624 CB 1.256 94 residues pruned to eliminate duplicates Z: 42 24.801 1.768 0.727 0.736 0.927 0.659 CB 1.107 42 residues pruned to eliminate duplicates Z: 19 21.575 1.841 0.842 0.918 1.000 0.778 CB 1.058 19 residues pruned to eliminate duplicates Z: 18 25.096 1.850 1.006 0.945 1.000 0.941 CB 1.135 19 residues pruned to eliminate duplicates Z: 19 16.968 1.765 0.556 0.944 0.944 0.722 CB 1.068 19 residues pruned to eliminate duplicates Z: 16 17.069 1.806 0.540 0.866 0.933 0.533 CB 1.243 16 residues pruned to eliminate duplicates Z: 20 17.134 1.711 0.678 0.874 1.000 0.632 CB 0.996 20 residues pruned to eliminate duplicates Z: 18 19.668 1.841 0.727 0.931 1.000 0.824 CB 1.048 18 residues pruned to eliminate duplicates Z: 65 32.177 1.796 0.759 0.687 0.906 0.609 CB 1.184 65 residues pruned to eliminate duplicates Z: 18 23.121 1.843 0.824 0.943 1.000 0.824 CB 1.156 18 residues pruned to eliminate duplicates Z: 43 29.535 1.828 0.729 0.749 0.952 0.690 CB 1.212 43 residues pruned to eliminate duplicates Z: 20 19.535 1.791 0.826 0.901 1.000 0.842 CB 0.978 20 residues pruned to eliminate duplicates Z: 31 22.868 1.783 0.903 0.815 0.867 0.633 CB 1.080 31 residues pruned to eliminate duplicates Z: 13 8.884 1.584 0.215 0.772 1.000 0.917 CB 1.047 12 residues pruned to eliminate duplicates Z: 14 9.848 1.653 0.376 0.711 0.923 0.692 CB 1.074 14 residues pruned to eliminate duplicates Z: 11 8.889 1.715 0.185 0.748 1.000 0.600 CA 1.109 13 residues pruned to eliminate duplicates Z: 6 4.325 1.728 0.193 0.558 1.000 0.200 CA 0.887 6 residues pruned to eliminate duplicates Z: 16 6.940 1.610 0.232 0.514 0.867 0.333 CB 1.028 13 residues pruned to eliminate duplicates Z: 16 10.011 1.495 0.646 0.747 0.867 0.533 CB 0.972 15 residues pruned to eliminate duplicates Z: 12 5.994 1.569 0.211 0.633 0.909 0.455 CA 0.923 12 residues pruned to eliminate duplicates Z: 9 3.822 1.668 0.049 0.631 0.750 0.500 CB 0.911 9 residues pruned to eliminate duplicates Z: 9 5.751 1.755 0.258 0.662 0.750 0.375 CB 1.057 9 residues pruned to eliminate duplicates Z: 14 5.232 1.580 0.166 0.491 0.846 0.462 CB 0.940 14 residues pruned to eliminate duplicates Z: 12 9.147 1.793 0.331 0.424 1.000 0.364 N 1.251 11 residues pruned to eliminate duplicates Z: 12 11.450 1.747 0.570 0.459 1.000 0.545 CA 1.312 12 residues pruned to eliminate duplicates Z: 12 13.143 1.641 0.857 0.503 1.000 0.455 N 1.297 11 residues pruned to eliminate duplicates Z: 6 9.219 1.823 0.703 0.804 0.800 0.600 N 1.273 6 residues pruned to eliminate duplicates Z: 11 12.215 1.806 0.692 0.457 1.000 0.400 N 1.320 11 residues pruned to eliminate duplicates Z: 7 10.060 1.824 0.739 0.642 0.833 0.500 CA 1.361 7 residues pruned to eliminate duplicates Z: 11 9.139 1.732 0.514 0.502 0.900 0.500 N 1.222 11 residues pruned to eliminate duplicates Z: 14 6.853 1.626 0.406 0.439 0.846 0.538 N 1.047 14 residues pruned to eliminate duplicates Z: 13 7.710 1.693 0.473 0.418 0.833 0.333 N 1.166 13 residues pruned to eliminate duplicates Z: 24 13.714 1.654 0.683 0.439 0.913 0.609 CB 1.197 25 residues pruned to eliminate duplicates Z: 9 7.556 1.748 0.311 0.768 1.000 0.875 CA 0.919 10 residues pruned to eliminate duplicates Z: 10 10.533 1.705 0.501 0.789 1.000 1.000 CA 1.064 10 residues pruned to eliminate duplicates Z: 16 6.384 1.563 0.562 0.452 0.800 0.533 CA 0.887 16 residues pruned to eliminate duplicates Z: 23 18.467 1.677 0.663 0.698 1.000 0.591 CA 1.179 22 residues pruned to eliminate duplicates Z: 9 17.037 1.685 1.076 0.920 1.000 0.750 CA 1.213 9 residues pruned to eliminate duplicates Z: 22 15.995 1.691 0.751 0.670 0.905 0.619 CB 1.114 22 residues pruned to eliminate duplicates Z: 10 8.732 1.691 0.810 0.717 0.778 0.444 CB 1.005 10 residues pruned to eliminate duplicates Z: 20 18.950 1.715 0.793 0.769 0.947 0.737 CA 1.176 20 residues pruned to eliminate duplicates Z: 21 15.342 1.712 0.581 0.686 0.900 0.800 CB 1.188 21 residues pruned to eliminate duplicates Z: 25 18.465 1.692 0.756 0.600 0.958 0.542 CA 1.203 21 residues pruned to eliminate duplicates Z: 12 12.663 1.692 0.545 0.836 0.909 0.727 CB 1.202 12 residues pruned to eliminate duplicates Z: 30 16.194 1.647 0.634 0.542 0.931 0.655 CA 1.152 30 residues pruned to eliminate duplicates Z: 20 17.754 1.748 0.704 0.723 0.947 0.737 CB 1.180 20 residues pruned to eliminate duplicates Z: 21 19.714 1.733 0.749 0.711 0.950 0.750 CA 1.264 21 residues pruned to eliminate duplicates Z: 22 16.198 1.749 0.701 0.678 0.905 0.762 CA 1.115 22 residues pruned to eliminate duplicates Z: 23 15.459 1.665 0.637 0.602 0.955 0.591 CA 1.150 23 residues pruned to eliminate duplicates Z: 20 17.891 1.762 0.588 0.733 1.000 0.737 CA 1.189 20 residues pruned to eliminate duplicates Z: 20 17.917 1.695 0.710 0.761 0.947 0.632 CA 1.187 20 residues pruned to eliminate duplicates Z: 21 16.346 1.715 0.635 0.696 0.900 0.600 CA 1.211 21 residues pruned to eliminate duplicates Z: 21 19.016 1.739 0.745 0.714 0.950 0.700 CB 1.215 21 residues pruned to eliminate duplicates Z: 8 7.396 1.716 0.499 0.610 0.857 0.429 CB 1.143 Z: 9 6.946 1.617 0.362 0.597 0.750 0.625 CB 1.355 9 residues pruned to eliminate duplicates Z: 9 6.233 1.619 0.109 0.670 0.875 0.750 CB 1.199 8 residues pruned to eliminate duplicates Z: 9 10.003 1.709 0.401 0.673 0.875 0.750 CB 1.439 9 residues pruned to eliminate duplicates Z: 10 7.162 1.593 0.309 0.607 0.889 0.556 CB 1.164 10 residues pruned to eliminate duplicates Z: 12 9.077 1.726 0.595 0.584 0.909 0.636 CB 1.009 8 residues pruned to eliminate duplicates Z: 18 12.358 1.712 0.526 0.668 0.882 0.765 CB 1.114 11 residues pruned to eliminate duplicates Z: 18 10.980 1.736 0.228 0.712 0.941 0.824 CA 1.095 18 residues pruned to eliminate duplicates Z: 10 8.872 1.811 0.500 0.582 0.778 0.444 CA 1.293 10 residues pruned to eliminate duplicates Z: 12 10.502 1.689 0.512 0.755 1.000 0.727 CB 0.988 12 residues pruned to eliminate duplicates Z: 12 10.130 1.569 0.814 0.819 0.909 0.545 CA 0.895 12 residues pruned to eliminate duplicates Z: 17 10.648 1.581 0.561 0.594 0.875 0.500 CB 1.127 15 residues pruned to eliminate duplicates Z: 12 14.046 1.646 1.001 0.919 1.000 1.000 CB 0.906 13 residues pruned to eliminate duplicates Z: 11 14.382 1.677 1.012 0.895 1.000 0.900 CA 0.966 11 residues pruned to eliminate duplicates Z: 18 17.142 1.767 0.690 0.706 1.000 0.471 CA 1.154 19 residues pruned to eliminate duplicates Z: 10 12.997 1.740 0.929 0.887 1.000 0.556 CA 0.931 10 residues pruned to eliminate duplicates Z: 22 10.974 1.570 0.637 0.521 0.857 0.524 CB 1.064 17 residues pruned to eliminate duplicates 398 residues left after pruning, divided into chains as follows: A: 8 B: 10 C: 17 D: 76 E: 20 F: 17 G: 79 H: 90 I: 14 J: 23 K: 22 L: 22 CC for partial structure against native data = 36.68 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.290, Contrast = 0.309, Connect. = 0.601 for dens.mod. cycle 1 = 0.288, Contrast = 0.361, Connect. = 0.632 for dens.mod. cycle 2 = 0.289, Contrast = 0.433, Connect. = 0.675 for dens.mod. cycle 3 = 0.289, Contrast = 0.444, Connect. = 0.680 for dens.mod. cycle 4 = 0.289, Contrast = 0.454, Connect. = 0.685 for dens.mod. cycle 5 = 0.289, Contrast = 0.460, Connect. = 0.687 for dens.mod. cycle 6 = 0.289, Contrast = 0.466, Connect. = 0.690 for dens.mod. cycle 7 = 0.289, Contrast = 0.469, Connect. = 0.692 for dens.mod. cycle 8 = 0.289, Contrast = 0.472, Connect. = 0.694 for dens.mod. cycle 9 = 0.289, Contrast = 0.474, Connect. = 0.696 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2328 peaks > 0.5 sigma used to seed fragment search Space for about 554 unique residues taking solvent into account 437 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 15.970 2.060 0.294 0.904 1.000 0.889 CA 1.422 B: 17 13.925 1.887 0.536 0.822 0.812 0.688 CA 1.119 11 residues pruned to eliminate duplicates C: 30 20.540 1.793 0.749 0.831 0.862 0.586 CB 1.060 D: 12 16.933 1.896 0.636 0.860 1.000 0.727 CA 1.210 16 residues pruned to eliminate duplicates E: 13 10.612 1.672 0.256 0.906 1.000 0.917 CB 1.038 F: 10 12.924 1.802 0.819 0.925 1.000 0.556 CA 0.922 G: 9 18.358 1.904 1.060 0.910 1.000 0.625 CA 1.174 10 residues pruned to eliminate duplicates H: 10 9.226 1.813 0.431 0.905 1.000 1.000 CA 0.844 10 residues pruned to eliminate duplicates I: 10 15.412 1.849 0.569 0.859 1.000 0.778 CA 1.304 J: 15 14.208 1.854 0.417 0.822 0.929 0.786 CB 1.177 K: 10 11.267 1.929 0.450 0.575 1.000 0.889 CA 1.249 L: 12 16.457 1.778 1.029 0.922 1.000 0.818 CA 0.968 9 residues pruned to eliminate duplicates M: 13 7.930 1.645 0.602 0.432 1.000 0.500 CB 0.932 N: 19 9.223 1.647 0.508 0.347 0.889 0.500 CB 1.163 12 residues pruned to eliminate duplicates O: 11 10.961 1.681 0.247 0.838 1.000 0.900 CB 1.236 P: 8 8.408 1.731 0.190 0.852 1.000 1.000 CA 1.141 Q: 18 13.929 1.832 0.509 0.740 0.824 0.647 CA 1.198 17 residues pruned to eliminate duplicates R: 19 18.573 1.788 0.567 0.932 0.944 0.722 CB 1.155 19 residues pruned to eliminate duplicates S: 15 12.744 1.877 0.424 0.816 0.857 0.714 CA 1.130 15 residues pruned to eliminate duplicates T: 16 14.552 1.908 0.376 0.838 1.000 0.733 CA 1.069 11 residues pruned to eliminate duplicates U: 13 13.690 1.728 0.269 0.812 1.000 0.750 CB 1.374 11 residues pruned to eliminate duplicates V: 17 16.213 1.702 0.476 0.792 1.000 0.688 CB 1.248 W: 16 15.514 1.804 0.520 0.785 1.000 0.733 CB 1.137 15 residues pruned to eliminate duplicates X: 9 8.147 1.594 0.569 0.888 0.875 0.500 CB 0.949 9 residues pruned to eliminate duplicates Y: 19 10.406 1.667 0.578 0.369 0.944 0.667 CB 1.135 20 residues pruned to eliminate duplicates Z: 15 15.404 1.775 0.818 0.799 0.929 0.714 CB 1.058 14 residues pruned to eliminate duplicates Z: 14 15.928 1.735 0.394 0.862 0.923 0.846 CA 1.453 13 residues pruned to eliminate duplicates Z: 14 17.252 1.820 0.424 0.868 1.000 0.692 CB 1.350 7 residues pruned to eliminate duplicates Z: 17 9.613 1.771 0.716 0.528 0.750 0.688 CA 1.026 17 residues pruned to eliminate duplicates Z: 11 17.025 1.645 1.109 0.855 0.900 0.700 CB 1.273 Z: 16 22.346 1.794 0.970 0.927 0.933 0.800 CA 1.226 11 residues pruned to eliminate duplicates Z: 17 11.071 1.769 0.354 0.715 0.812 0.562 CB 1.170 17 residues pruned to eliminate duplicates Z: 11 11.394 1.681 0.598 0.856 0.900 0.800 CB 1.099 11 residues pruned to eliminate duplicates Z: 16 18.887 1.971 0.771 0.862 0.733 0.600 CA 1.399 17 residues pruned to eliminate duplicates Z: 9 12.800 1.769 0.558 0.732 1.000 0.750 CB 1.334 Z: 13 26.272 2.034 0.843 0.879 1.000 0.500 CA 1.467 16 residues pruned to eliminate duplicates Z: 17 14.753 1.744 0.566 0.855 0.938 0.750 CB 1.063 17 residues pruned to eliminate duplicates Z: 13 8.676 1.584 0.450 0.558 0.917 0.667 CB 1.124 Z: 7 6.279 1.704 0.590 0.609 0.833 0.667 CB 1.024 Z: 6 4.826 1.500 0.708 0.479 1.000 0.800 CA 0.861 Z: 6 2.413 1.492 0.688 0.428 0.600 0.400 N 0.769 Z: 16 10.548 1.723 0.173 0.821 0.933 0.800 CB 1.093 16 residues pruned to eliminate duplicates Z: 16 18.651 1.926 0.755 0.819 0.800 0.400 CA 1.351 15 residues pruned to eliminate duplicates Z: 23 12.497 1.661 0.498 0.665 0.909 0.591 CB 1.011 18 residues pruned to eliminate duplicates Z: 7 11.154 1.758 0.701 0.816 1.000 0.500 CB 1.157 Z: 8 6.192 1.799 0.294 0.553 0.857 0.286 CB 1.114 Z: 13 15.461 1.654 0.431 0.879 1.000 1.000 CB 1.367 13 residues pruned to eliminate duplicates Z: 18 14.408 1.857 0.748 0.568 0.941 0.706 CB 1.071 16 residues pruned to eliminate duplicates Z: 16 18.879 1.784 0.845 0.830 0.867 0.800 CA 1.285 Z: 12 7.553 1.774 0.614 0.452 0.636 0.545 CB 1.313 Z: 16 19.746 1.795 0.793 0.825 0.933 0.800 CA 1.282 16 residues pruned to eliminate duplicates Z: 13 10.009 1.771 0.350 0.767 0.833 0.667 CA 1.145 13 residues pruned to eliminate duplicates Z: 11 14.349 1.898 0.503 0.856 1.000 0.900 CA 1.173 11 residues pruned to eliminate duplicates Z: 19 15.385 1.801 0.179 0.936 1.000 0.944 CB 1.189 19 residues pruned to eliminate duplicates Z: 20 14.498 1.739 0.559 0.894 0.895 0.737 CB 0.983 20 residues pruned to eliminate duplicates Z: 6 4.601 1.504 0.948 0.544 0.600 0.600 CA 1.121 Z: 12 6.699 1.525 0.523 0.551 1.000 0.636 CB 0.827 12 residues pruned to eliminate duplicates Z: 7 6.000 1.691 0.153 0.875 1.000 1.000 CA 0.914 7 residues pruned to eliminate duplicates Z: 14 16.387 1.743 0.663 0.831 0.923 0.846 CA 1.276 14 residues pruned to eliminate duplicates Z: 17 25.659 1.760 1.233 0.910 0.938 0.625 CA 1.235 16 residues pruned to eliminate duplicates Z: 11 8.048 1.701 0.532 0.445 0.800 0.500 CB 1.292 11 residues pruned to eliminate duplicates Z: 15 23.513 1.764 1.084 0.888 1.000 0.786 CA 1.232 17 residues pruned to eliminate duplicates Z: 9 3.464 1.667 0.052 0.184 0.750 0.125 CB 1.361 Z: 15 19.635 1.789 0.667 0.911 1.000 0.786 CB 1.247 15 residues pruned to eliminate duplicates Z: 8 6.847 1.689 0.047 0.712 1.000 0.857 CA 1.208 Z: 9 10.092 1.653 0.438 0.841 1.000 0.750 CB 1.119 7 residues pruned to eliminate duplicates Z: 11 11.566 1.778 0.608 0.922 1.000 0.900 CA 0.899 11 residues pruned to eliminate duplicates Z: 14 16.568 1.764 0.373 0.863 1.000 0.769 CA 1.392 14 residues pruned to eliminate duplicates Z: 17 6.763 1.696 0.421 0.483 0.812 0.625 CB 0.878 17 residues pruned to eliminate duplicates Z: 11 15.855 1.783 0.978 0.865 0.900 0.500 CA 1.158 11 residues pruned to eliminate duplicates Z: 17 18.976 1.806 0.655 0.901 1.000 0.812 CA 1.133 17 residues pruned to eliminate duplicates Z: 7 7.142 1.491 0.705 0.897 1.000 0.833 CB 0.821 Z: 17 9.006 1.701 -0.001 0.820 0.938 0.812 CB 1.071 17 residues pruned to eliminate duplicates Z: 50 25.310 1.851 0.512 0.623 0.939 0.633 CA 1.225 38 residues pruned to eliminate duplicates Z: 9 8.952 1.876 0.490 0.456 1.000 0.625 CA 1.184 9 residues pruned to eliminate duplicates Z: 13 12.223 1.546 0.686 0.832 1.000 0.250 CA 1.016 7 residues pruned to eliminate duplicates Z: 16 10.831 1.566 0.497 0.827 0.933 0.733 CB 0.963 Z: 16 24.878 1.835 0.992 0.931 1.000 0.600 CA 1.229 16 residues pruned to eliminate duplicates Z: 9 13.365 1.693 0.739 0.862 0.875 0.875 N 1.347 Z: 16 16.448 1.716 0.825 0.841 0.933 0.733 CB 1.084 16 residues pruned to eliminate duplicates Z: 8 7.672 1.666 0.548 0.820 0.714 0.429 N 1.193 8 residues pruned to eliminate duplicates Z: 13 8.343 1.696 0.507 0.712 0.833 0.667 CA 0.933 13 residues pruned to eliminate duplicates Z: 15 27.653 2.027 0.777 0.886 1.000 0.571 CA 1.481 15 residues pruned to eliminate duplicates Z: 11 14.360 1.721 0.522 0.913 1.000 0.900 CB 1.227 12 residues pruned to eliminate duplicates Z: 14 14.248 1.729 0.686 0.872 1.000 0.769 CB 0.988 14 residues pruned to eliminate duplicates Z: 26 11.033 1.597 0.605 0.412 0.920 0.680 CB 1.026 27 residues pruned to eliminate duplicates Z: 10 12.039 1.680 0.811 0.859 1.000 0.778 CA 0.970 9 residues pruned to eliminate duplicates Z: 30 16.745 1.755 0.441 0.611 0.931 0.586 CA 1.188 26 residues pruned to eliminate duplicates Z: 8 13.393 1.772 0.837 0.883 1.000 0.857 CA 1.125 8 residues pruned to eliminate duplicates Z: 11 9.265 1.548 0.649 0.878 0.900 0.700 CB 0.925 11 residues pruned to eliminate duplicates Z: 16 18.366 1.746 0.846 0.811 0.867 0.533 CA 1.295 16 residues pruned to eliminate duplicates Z: 10 4.748 1.529 0.592 0.370 0.667 0.444 CA 1.122 Z: 7 7.265 1.547 0.777 0.703 0.833 0.500 CA 1.076 Z: 15 16.602 1.746 0.728 0.829 0.929 0.786 CA 1.192 16 residues pruned to eliminate duplicates Z: 18 22.808 1.768 1.030 0.846 0.941 0.471 CA 1.216 18 residues pruned to eliminate duplicates Z: 6 3.921 1.783 0.406 0.653 0.800 0.600 CB 0.759 6 residues pruned to eliminate duplicates Z: 8 11.673 1.793 0.505 0.909 1.000 0.857 CA 1.161 9 residues pruned to eliminate duplicates Z: 12 20.306 1.815 0.940 0.894 1.000 0.727 CA 1.247 12 residues pruned to eliminate duplicates Z: 13 9.831 1.834 0.188 0.798 0.917 0.833 CA 1.095 13 residues pruned to eliminate duplicates Z: 14 12.811 1.759 0.256 0.808 1.000 0.615 CA 1.230 14 residues pruned to eliminate duplicates Z: 6 4.292 1.449 0.296 0.798 1.000 0.800 CB 0.787 Z: 11 11.612 1.633 0.630 0.812 0.900 0.400 CA 1.169 10 residues pruned to eliminate duplicates Z: 10 7.866 1.914 -0.037 0.908 1.000 1.000 CA 1.010 10 residues pruned to eliminate duplicates Z: 11 16.447 1.751 0.764 0.883 1.000 0.800 CA 1.218 11 residues pruned to eliminate duplicates Z: 8 4.744 1.495 0.356 0.515 0.857 0.714 CB 1.017 8 residues pruned to eliminate duplicates Z: 6 3.419 1.605 0.619 0.477 0.800 0.600 CB 0.753 5 residues pruned to eliminate duplicates Z: 9 8.570 1.799 0.351 0.507 1.000 0.375 N 1.238 8 residues pruned to eliminate duplicates Z: 10 5.065 1.489 0.741 0.851 1.000 0.889 CB 0.482 Z: 6 6.634 1.696 0.052 0.795 1.000 0.600 CA 1.284 6 residues pruned to eliminate duplicates Z: 10 12.256 1.795 0.725 0.734 0.889 0.556 CB 1.203 10 residues pruned to eliminate duplicates Z: 12 9.572 1.618 0.256 0.855 0.909 0.818 CB 1.154 12 residues pruned to eliminate duplicates Z: 7 11.120 1.755 0.775 0.648 1.000 0.667 N 1.270 7 residues pruned to eliminate duplicates Z: 8 8.728 1.512 0.498 0.729 1.000 0.571 CB 1.185 8 residues pruned to eliminate duplicates Z: 9 13.355 1.878 0.603 0.915 1.000 1.000 CA 1.108 9 residues pruned to eliminate duplicates Z: 11 10.380 1.695 0.850 0.680 0.800 0.500 CB 1.109 11 residues pruned to eliminate duplicates Z: 10 9.089 1.649 0.405 0.845 0.889 0.778 CA 1.094 Z: 10 11.554 1.757 0.570 0.535 1.000 0.667 N 1.348 Z: 10 14.445 1.829 0.747 0.806 0.889 0.667 CA 1.299 10 residues pruned to eliminate duplicates Z: 7 2.681 1.460 0.744 0.314 0.667 0.500 N 0.792 Z: 10 5.415 1.775 0.139 0.426 0.778 0.667 CB 1.239 Z: 14 4.441 1.346 0.778 0.404 0.769 0.154 CB 0.740 6 residues pruned to eliminate duplicates Z: 13 10.854 1.716 0.612 0.784 0.833 0.750 CA 1.059 13 residues pruned to eliminate duplicates Z: 7 6.041 1.571 0.800 0.551 0.833 0.333 CA 0.995 7 residues pruned to eliminate duplicates Z: 11 16.070 1.857 0.716 0.777 0.900 0.400 N 1.388 10 residues pruned to eliminate duplicates Z: 16 15.997 1.779 0.535 0.881 1.000 0.733 CA 1.095 13 residues pruned to eliminate duplicates Z: 14 14.370 1.837 0.536 0.870 0.846 0.538 CA 1.218 14 residues pruned to eliminate duplicates Z: 14 8.657 1.491 0.929 0.533 0.769 0.538 N 1.050 14 residues pruned to eliminate duplicates Z: 8 3.867 1.520 0.513 0.791 0.857 0.857 CB 0.575 Z: 47 20.338 1.761 0.373 0.584 0.891 0.587 CB 1.283 47 residues pruned to eliminate duplicates Z: 9 14.921 1.667 0.974 0.915 1.000 1.000 CA 1.133 9 residues pruned to eliminate duplicates Z: 10 12.932 1.640 0.827 0.826 0.889 0.667 N 1.220 10 residues pruned to eliminate duplicates Z: 7 8.857 1.724 0.553 0.743 0.833 0.500 N 1.304 Z: 20 10.493 1.627 0.095 0.911 1.000 0.895 CA 0.958 20 residues pruned to eliminate duplicates Z: 7 5.001 1.577 0.677 0.640 1.000 0.667 CB 0.677 Z: 12 6.559 1.571 0.270 0.499 0.818 0.636 N 1.213 8 residues pruned to eliminate duplicates Z: 10 14.035 1.761 0.658 0.843 1.000 0.778 CA 1.193 10 residues pruned to eliminate duplicates Z: 8 2.689 1.553 0.007 0.285 0.857 0.429 CB 0.966 Z: 7 3.019 1.457 0.373 0.370 0.833 0.667 CB 0.850 Z: 17 17.614 1.841 0.656 0.936 1.000 0.875 CB 1.006 17 residues pruned to eliminate duplicates Z: 34 21.110 1.856 0.466 0.667 0.879 0.545 CA 1.316 34 residues pruned to eliminate duplicates Z: 8 7.876 1.657 0.385 0.518 1.000 0.714 CA 1.274 6 residues pruned to eliminate duplicates Z: 9 5.580 1.754 0.231 0.505 0.750 0.625 N 1.213 9 residues pruned to eliminate duplicates Z: 10 10.466 1.702 0.260 0.896 1.000 0.778 CB 1.166 10 residues pruned to eliminate duplicates Z: 7 6.837 1.613 0.493 0.781 1.000 0.833 N 0.904 7 residues pruned to eliminate duplicates Z: 17 25.625 1.774 1.267 0.902 0.938 0.625 CB 1.212 17 residues pruned to eliminate duplicates Z: 9 8.112 1.957 -0.018 0.895 0.875 0.875 CB 1.223 9 residues pruned to eliminate duplicates Z: 11 7.686 1.692 0.227 0.569 0.900 0.800 CB 1.218 11 residues pruned to eliminate duplicates Z: 7 2.997 1.388 -0.002 0.375 1.000 0.667 CA 1.009 Z: 13 10.262 1.555 0.186 0.907 1.000 0.917 CA 1.142 13 residues pruned to eliminate duplicates Z: 14 10.196 1.465 0.654 0.844 0.846 0.615 CA 1.026 14 residues pruned to eliminate duplicates Z: 9 14.457 1.699 0.983 0.585 1.000 0.750 CA 1.398 9 residues pruned to eliminate duplicates Z: 9 18.622 1.805 1.054 0.855 1.000 0.750 CB 1.311 9 residues pruned to eliminate duplicates Z: 7 3.229 1.345 0.539 0.409 0.667 0.500 CB 1.051 7 residues pruned to eliminate duplicates Z: 14 6.022 1.506 0.152 0.512 0.923 0.462 CA 1.030 11 residues pruned to eliminate duplicates Z: 20 19.611 1.774 0.843 0.896 0.947 0.842 CB 1.040 20 residues pruned to eliminate duplicates Z: 8 10.104 1.726 0.343 0.920 1.000 1.000 CA 1.160 8 residues pruned to eliminate duplicates Z: 9 6.112 1.679 0.274 0.623 0.750 0.500 CA 1.199 9 residues pruned to eliminate duplicates Z: 11 15.753 1.706 0.958 0.890 1.000 0.900 CB 1.073 10 residues pruned to eliminate duplicates Z: 6 9.418 1.687 0.628 0.891 1.000 0.800 CA 1.102 8 residues pruned to eliminate duplicates Z: 44 27.831 1.807 0.762 0.665 0.884 0.628 CA 1.294 44 residues pruned to eliminate duplicates Z: 9 5.629 1.633 0.207 0.722 0.875 0.750 CA 0.944 9 residues pruned to eliminate duplicates Z: 14 19.029 1.857 0.600 0.881 0.923 0.846 CA 1.393 14 residues pruned to eliminate duplicates Z: 6 4.901 1.606 0.359 0.613 0.800 0.400 N 1.127 6 residues pruned to eliminate duplicates Z: 10 19.729 1.916 0.803 0.917 1.000 0.778 CA 1.344 10 residues pruned to eliminate duplicates Z: 14 11.179 1.601 0.761 0.590 0.846 0.615 CA 1.192 13 residues pruned to eliminate duplicates Z: 9 6.924 1.634 0.183 0.635 0.875 0.625 CB 1.276 9 residues pruned to eliminate duplicates Z: 7 10.283 1.762 0.683 0.888 1.000 1.000 CA 1.019 7 residues pruned to eliminate duplicates Z: 14 21.857 1.869 0.781 0.896 1.000 0.846 CA 1.305 14 residues pruned to eliminate duplicates Z: 9 2.668 1.529 0.586 0.695 0.875 0.500 CB 0.372 9 residues pruned to eliminate duplicates Z: 13 10.028 1.611 0.643 0.631 0.917 0.667 CB 1.055 12 residues pruned to eliminate duplicates Z: 12 10.556 1.678 0.764 0.452 0.909 0.636 CB 1.243 12 residues pruned to eliminate duplicates Z: 9 17.580 1.904 0.874 0.833 0.875 0.625 CA 1.493 9 residues pruned to eliminate duplicates Z: 17 19.755 1.765 0.821 0.879 1.000 0.750 CA 1.114 17 residues pruned to eliminate duplicates Z: 13 5.707 1.405 0.470 0.435 0.750 0.333 CB 1.138 Z: 7 2.087 1.512 -0.370 0.494 1.000 0.667 CB 0.900 7 residues pruned to eliminate duplicates Z: 10 8.251 1.811 0.046 0.902 1.000 1.000 CA 1.036 10 residues pruned to eliminate duplicates Z: 14 7.934 1.582 0.140 0.928 0.923 0.846 CB 0.926 12 residues pruned to eliminate duplicates Z: 6 2.491 1.626 -0.206 0.777 1.000 0.800 CB 0.676 5 residues pruned to eliminate duplicates Z: 6 9.337 1.615 1.012 0.719 1.000 0.400 CA 1.054 6 residues pruned to eliminate duplicates Z: 14 18.061 1.863 0.530 0.890 0.923 0.846 CA 1.370 14 residues pruned to eliminate duplicates 6 0.969 1.329 0.184 0.298 0.400 0.400 CB 0.862 ? Z: 11 11.918 1.759 0.509 0.899 1.000 0.800 CA 1.015 10 residues pruned to eliminate duplicates Z: 6 3.847 1.527 0.437 0.619 0.800 0.600 CB 0.877 Z: 13 9.539 1.663 0.181 0.922 1.000 0.833 CA 0.986 13 residues pruned to eliminate duplicates Z: 11 6.799 1.498 0.759 0.381 0.900 0.500 CB 1.029 Z: 17 21.348 1.704 1.050 0.837 0.938 0.562 CA 1.219 17 residues pruned to eliminate duplicates Z: 17 15.122 1.761 0.536 0.773 0.938 0.688 CA 1.171 17 residues pruned to eliminate duplicates Z: 6 2.845 1.273 0.233 0.295 1.000 0.600 CB 1.019 Z: 9 5.954 1.500 0.740 0.524 0.875 0.750 CB 0.899 9 residues pruned to eliminate duplicates Z: 11 17.919 1.655 0.916 0.909 1.000 0.400 CA 1.268 11 residues pruned to eliminate duplicates Z: 14 12.395 1.775 0.584 0.473 0.923 0.692 CA 1.362 14 residues pruned to eliminate duplicates Z: 7 4.713 1.588 0.570 0.641 1.000 0.667 CB 0.676 Z: 13 12.417 1.606 0.569 0.868 1.000 0.667 CB 1.040 14 residues pruned to eliminate duplicates Z: 16 9.695 1.552 0.412 0.637 1.000 0.733 CB 1.005 17 residues pruned to eliminate duplicates Z: 8 3.646 1.358 0.390 0.347 0.857 0.571 CA 1.005 Z: 11 14.079 1.735 0.602 0.808 1.000 0.500 CB 1.225 11 residues pruned to eliminate duplicates Z: 10 6.583 1.773 0.093 0.867 1.000 0.889 CA 0.829 10 residues pruned to eliminate duplicates Z: 7 3.231 1.443 0.471 0.436 0.833 0.667 CB 0.797 7 residues pruned to eliminate duplicates Z: 12 6.546 1.607 0.391 0.770 0.818 0.636 CB 0.850 12 residues pruned to eliminate duplicates Z: 10 8.164 1.760 0.183 0.885 1.000 1.000 CA 0.944 10 residues pruned to eliminate duplicates Z: 22 16.268 1.667 0.593 0.718 0.905 0.476 CA 1.213 20 residues pruned to eliminate duplicates Z: 18 10.205 1.708 0.515 0.364 0.941 0.471 CB 1.176 19 residues pruned to eliminate duplicates Z: 11 10.112 1.424 0.416 0.796 1.000 0.700 CA 1.223 11 residues pruned to eliminate duplicates Z: 9 6.000 1.681 -0.006 0.767 1.000 1.000 CA 1.002 9 residues pruned to eliminate duplicates 6 1.496 1.077 0.419 0.590 1.000 0.400 CB 0.402 ? Z: 11 17.719 1.757 0.638 0.895 1.000 0.700 CB 1.396 11 residues pruned to eliminate duplicates Z: 8 7.527 1.678 0.833 0.855 1.000 0.571 CB 0.683 8 residues pruned to eliminate duplicates Z: 10 7.251 1.587 0.685 0.543 0.889 0.667 CB 0.975 10 residues pruned to eliminate duplicates Z: 18 8.238 1.709 0.305 0.521 0.882 0.588 CB 0.994 18 residues pruned to eliminate duplicates Z: 6 2.725 1.071 0.331 0.774 1.000 0.800 C 0.671 Z: 10 6.280 1.638 0.113 0.657 0.778 0.556 CA 1.277 10 residues pruned to eliminate duplicates Z: 11 13.076 1.792 0.781 0.783 1.000 0.500 CB 1.010 11 residues pruned to eliminate duplicates Z: 9 10.609 1.911 0.392 0.792 0.875 0.625 CA 1.247 9 residues pruned to eliminate duplicates Z: 17 28.147 1.819 1.091 0.925 1.000 0.688 CA 1.299 23 residues pruned to eliminate duplicates Z: 10 13.412 1.669 0.712 0.838 0.889 0.444 CA 1.316 11 residues pruned to eliminate duplicates Z: 12 10.079 1.513 0.904 0.642 0.909 0.636 CB 1.016 13 residues pruned to eliminate duplicates Z: 10 6.899 1.641 0.630 0.520 0.889 0.667 CB 0.948 10 residues pruned to eliminate duplicates Z: 18 9.547 1.638 0.413 0.452 0.824 0.647 CA 1.276 Z: 7 7.027 1.703 0.032 0.828 1.000 0.833 CA 1.229 7 residues pruned to eliminate duplicates Z: 6 3.079 1.385 1.070 0.537 0.600 0.600 N 0.772 Z: 15 12.514 1.811 0.682 0.487 0.929 0.571 CB 1.199 12 residues pruned to eliminate duplicates Z: 17 10.336 1.704 0.172 0.566 0.938 0.688 CB 1.294 17 residues pruned to eliminate duplicates Z: 10 3.425 1.589 0.173 0.262 0.889 0.333 CB 0.904 7 residues pruned to eliminate duplicates Z: 8 3.558 1.298 0.354 0.378 0.857 0.571 CB 1.016 Z: 6 2.459 1.624 0.149 0.290 0.600 0.600 CB 1.243 Z: 11 8.086 1.787 0.359 0.823 1.000 0.900 CB 0.796 11 residues pruned to eliminate duplicates Z: 6 3.465 1.303 0.258 0.556 1.000 0.400 CB 0.895 Z: 24 25.857 1.909 0.857 0.746 0.957 0.565 CB 1.276 24 residues pruned to eliminate duplicates Z: 9 7.311 1.879 0.158 0.506 1.000 0.500 CB 1.181 9 residues pruned to eliminate duplicates Z: 14 17.933 1.797 0.863 0.908 1.000 0.308 CB 1.055 14 residues pruned to eliminate duplicates Z: 30 15.690 1.764 0.617 0.534 0.828 0.552 CB 1.193 31 residues pruned to eliminate duplicates Z: 12 10.867 1.708 0.307 0.935 1.000 0.727 CB 1.023 12 residues pruned to eliminate duplicates Z: 27 15.367 1.751 0.337 0.593 0.962 0.577 CA 1.225 27 residues pruned to eliminate duplicates Z: 13 8.417 1.518 0.711 0.806 0.917 0.583 CA 0.781 13 residues pruned to eliminate duplicates Z: 7 3.554 1.563 0.291 0.328 0.833 0.500 CB 1.042 5 residues pruned to eliminate duplicates Z: 7 4.880 1.431 -0.056 0.851 1.000 0.667 CB 1.092 7 residues pruned to eliminate duplicates Z: 13 8.710 1.562 0.719 0.494 0.917 0.667 CB 1.027 13 residues pruned to eliminate duplicates Z: 13 8.949 1.674 0.704 0.348 0.917 0.333 CB 1.165 21 residues pruned to eliminate duplicates Z: 13 21.708 1.787 0.641 0.913 1.000 0.750 CA 1.512 13 residues pruned to eliminate duplicates Z: 6 5.406 1.454 0.608 0.788 1.000 1.000 CA 0.803 Z: 16 20.249 1.880 0.769 0.832 0.933 0.600 CA 1.263 16 residues pruned to eliminate duplicates Z: 11 9.840 1.779 0.424 0.893 0.900 0.900 CA 0.979 11 residues pruned to eliminate duplicates 7 1.383 1.149 -0.001 0.479 0.833 0.833 CB 0.603 ? Z: 14 18.806 1.849 0.735 0.744 0.923 0.615 CB 1.416 14 residues pruned to eliminate duplicates Z: 11 13.190 1.693 0.717 0.756 1.000 0.600 CB 1.142 11 residues pruned to eliminate duplicates 6 1.889 1.238 0.185 0.545 0.800 0.600 N 0.689 ? Z: 18 10.963 1.666 0.461 0.785 0.882 0.412 CA 0.963 18 residues pruned to eliminate duplicates Z: 6 8.069 1.628 0.793 0.418 1.000 0.800 O 1.346 Z: 18 10.862 1.738 0.611 0.479 0.824 0.588 CB 1.167 18 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 4.892 1.526 0.411 0.448 0.875 0.625 CB 0.968 9 residues pruned to eliminate duplicates Z: 6 5.236 1.592 0.582 0.495 1.000 1.000 CA 0.935 6 residues pruned to eliminate duplicates Z: 9 4.022 1.520 0.688 0.493 0.750 0.625 CB 0.744 Z: 6 2.617 1.226 0.842 0.306 1.000 0.600 CA 0.643 6 residues pruned to eliminate duplicates Z: 11 8.989 1.665 0.406 0.552 0.900 0.700 CA 1.283 11 residues pruned to eliminate duplicates Z: 13 9.333 1.630 0.448 0.599 1.000 0.583 CB 1.039 13 residues pruned to eliminate duplicates Z: 13 10.877 1.641 0.363 0.611 0.917 0.667 CA 1.379 13 residues pruned to eliminate duplicates Z: 12 10.474 1.633 0.290 0.611 1.000 0.455 CA 1.350 12 residues pruned to eliminate duplicates Z: 16 23.895 1.851 1.014 0.862 1.000 0.800 CA 1.216 17 residues pruned to eliminate duplicates Z: 17 17.517 1.765 0.746 0.884 1.000 0.750 CA 1.027 17 residues pruned to eliminate duplicates Z: 16 25.023 1.863 1.037 0.847 1.000 0.533 CA 1.264 16 residues pruned to eliminate duplicates Z: 16 28.219 1.855 1.186 0.855 1.000 0.600 CA 1.327 16 residues pruned to eliminate duplicates Z: 17 23.257 1.807 0.881 0.903 1.000 0.875 CA 1.219 17 residues pruned to eliminate duplicates Z: 16 28.075 1.855 1.285 0.870 1.000 0.733 CA 1.248 16 residues pruned to eliminate duplicates Z: 16 25.993 1.823 1.212 0.917 0.933 0.733 CA 1.259 15 residues pruned to eliminate duplicates Z: 16 22.127 1.823 0.974 0.933 1.000 0.600 CA 1.108 16 residues pruned to eliminate duplicates Z: 16 25.263 1.847 1.163 0.869 0.933 0.800 CA 1.278 16 residues pruned to eliminate duplicates Z: 16 30.006 1.870 1.167 0.942 1.000 0.667 CA 1.326 16 residues pruned to eliminate duplicates Z: 16 22.180 1.823 1.240 0.919 0.867 0.333 CA 1.140 16 residues pruned to eliminate duplicates Z: 17 24.994 1.819 1.099 0.887 0.938 0.562 CB 1.259 17 residues pruned to eliminate duplicates Z: 16 27.728 1.863 1.141 0.903 0.933 0.733 CA 1.370 17 residues pruned to eliminate duplicates Z: 17 23.491 1.834 1.126 0.898 0.875 0.625 CA 1.231 17 residues pruned to eliminate duplicates Z: 18 29.373 1.798 1.203 0.870 1.000 0.529 CA 1.313 17 residues pruned to eliminate duplicates Z: 14 7.129 1.659 0.298 0.706 0.692 0.308 CA 1.100 14 residues pruned to eliminate duplicates Z: 17 13.724 1.806 0.394 0.737 0.938 0.688 CB 1.176 17 residues pruned to eliminate duplicates Z: 21 14.242 1.763 0.491 0.696 0.850 0.650 CA 1.192 23 residues pruned to eliminate duplicates Z: 17 17.640 1.717 0.738 0.777 1.000 0.438 CB 1.157 17 residues pruned to eliminate duplicates Z: 18 12.904 1.815 0.390 0.730 0.824 0.529 CA 1.224 18 residues pruned to eliminate duplicates Z: 25 15.668 1.797 0.448 0.647 0.875 0.667 CB 1.225 25 residues pruned to eliminate duplicates Z: 38 20.835 1.801 0.506 0.584 0.946 0.541 CA 1.232 43 residues pruned to eliminate duplicates Z: 23 13.569 1.647 0.463 0.755 1.000 0.636 CB 0.957 23 residues pruned to eliminate duplicates Z: 29 12.172 1.682 0.474 0.569 0.821 0.464 CB 1.056 71 residues pruned to eliminate duplicates Z: 23 15.553 1.839 0.353 0.661 0.909 0.682 CA 1.263 Z: 20 12.932 1.757 0.511 0.672 0.895 0.579 CB 1.066 20 residues pruned to eliminate duplicates Z: 17 15.928 1.833 0.694 0.749 0.938 0.438 CA 1.095 23 residues pruned to eliminate duplicates Z: 16 18.356 1.810 0.885 0.776 0.933 0.467 CB 1.166 16 residues pruned to eliminate duplicates Z: 25 13.973 1.782 0.531 0.620 0.875 0.500 CA 1.067 17 residues pruned to eliminate duplicates Z: 16 14.480 1.831 0.463 0.796 1.000 0.933 CA 1.077 16 residues pruned to eliminate duplicates Z: 59 26.957 1.823 0.572 0.605 0.914 0.638 CA 1.222 55 residues pruned to eliminate duplicates Z: 28 16.071 1.674 0.361 0.665 1.000 0.593 CB 1.166 21 residues pruned to eliminate duplicates Z: 6 3.031 1.726 0.076 0.276 0.800 0.400 CB 1.176 6 residues pruned to eliminate duplicates Z: 27 16.942 1.835 0.691 0.571 0.846 0.462 CB 1.182 27 residues pruned to eliminate duplicates Z: 59 24.953 1.848 0.546 0.555 0.897 0.603 CB 1.212 59 residues pruned to eliminate duplicates Z: 37 18.963 1.848 0.401 0.630 0.889 0.639 CB 1.216 37 residues pruned to eliminate duplicates Z: 38 22.652 1.842 0.565 0.598 0.946 0.676 CB 1.244 38 residues pruned to eliminate duplicates Z: 9 3.590 1.789 -0.066 0.327 0.750 0.375 CA 1.225 Z: 19 18.128 1.849 0.507 0.737 0.944 0.722 CA 1.312 28 residues pruned to eliminate duplicates Z: 61 25.188 1.820 0.405 0.580 0.933 0.600 CB 1.261 61 residues pruned to eliminate duplicates Z: 33 19.467 1.837 0.608 0.549 0.875 0.594 CB 1.269 33 residues pruned to eliminate duplicates Z: 19 8.697 1.664 0.339 0.347 0.889 0.444 CB 1.222 19 residues pruned to eliminate duplicates Z: 31 21.843 1.915 0.517 0.610 0.933 0.667 CB 1.325 31 residues pruned to eliminate duplicates Z: 45 18.604 1.817 0.519 0.513 0.818 0.568 CB 1.226 45 residues pruned to eliminate duplicates Z: 23 14.516 1.815 0.347 0.629 0.864 0.727 CA 1.299 23 residues pruned to eliminate duplicates Z: 23 16.461 1.821 0.572 0.609 0.864 0.636 CB 1.280 23 residues pruned to eliminate duplicates Z: 46 23.539 1.825 0.638 0.520 0.911 0.622 CB 1.263 46 residues pruned to eliminate duplicates Z: 16 18.054 1.791 0.662 0.864 0.933 0.600 CA 1.231 16 residues pruned to eliminate duplicates Z: 36 21.100 1.863 0.721 0.559 0.886 0.486 CB 1.186 36 residues pruned to eliminate duplicates Z: 40 21.735 1.790 0.653 0.594 0.897 0.615 CB 1.198 40 residues pruned to eliminate duplicates Z: 20 15.008 1.803 0.560 0.501 1.000 0.579 CB 1.223 20 residues pruned to eliminate duplicates Z: 32 12.645 1.693 0.486 0.440 0.806 0.387 CB 1.191 32 residues pruned to eliminate duplicates Z: 27 16.531 1.799 0.602 0.461 0.885 0.423 CB 1.324 27 residues pruned to eliminate duplicates Z: 23 14.295 1.829 0.583 0.482 0.909 0.500 CB 1.179 23 residues pruned to eliminate duplicates Z: 17 10.376 1.742 0.668 0.430 0.875 0.438 CB 1.097 17 residues pruned to eliminate duplicates Z: 16 14.616 1.875 0.716 0.557 0.933 0.733 CB 1.189 16 residues pruned to eliminate duplicates Z: 21 14.382 1.756 0.512 0.539 1.000 0.550 CB 1.166 21 residues pruned to eliminate duplicates Z: 40 16.043 1.704 0.589 0.408 0.846 0.513 CB 1.236 40 residues pruned to eliminate duplicates Z: 10 12.223 1.908 0.766 0.405 1.000 0.667 CA 1.336 10 residues pruned to eliminate duplicates Z: 26 16.954 1.809 0.691 0.552 0.840 0.640 CB 1.254 26 residues pruned to eliminate duplicates Z: 12 10.980 1.863 0.645 0.520 0.909 0.545 CA 1.165 12 residues pruned to eliminate duplicates Z: 23 15.884 1.812 0.857 0.431 0.909 0.545 CB 1.188 23 residues pruned to eliminate duplicates Z: 68 27.011 1.775 0.621 0.554 0.881 0.522 CB 1.235 68 residues pruned to eliminate duplicates Z: 29 15.655 1.743 0.737 0.451 0.857 0.393 CB 1.199 29 residues pruned to eliminate duplicates Z: 30 14.339 1.783 0.734 0.484 0.793 0.552 CB 1.104 30 residues pruned to eliminate duplicates Z: 29 14.289 1.748 0.722 0.515 0.893 0.429 CB 0.990 29 residues pruned to eliminate duplicates Z: 14 7.774 1.685 0.508 0.395 0.846 0.462 CB 1.120 14 residues pruned to eliminate duplicates Z: 13 9.529 1.771 0.655 0.418 0.917 0.333 CB 1.115 13 residues pruned to eliminate duplicates Z: 17 7.665 1.702 0.480 0.362 0.812 0.500 CB 1.086 17 residues pruned to eliminate duplicates Z: 19 6.700 1.640 0.467 0.318 0.722 0.500 CB 1.112 19 residues pruned to eliminate duplicates Z: 13 7.336 1.738 0.606 0.401 0.750 0.583 CB 1.123 13 residues pruned to eliminate duplicates Z: 23 9.334 1.813 0.349 0.423 0.773 0.545 CB 1.142 23 residues pruned to eliminate duplicates Z: 15 8.326 1.733 0.822 0.353 0.857 0.571 CB 0.964 15 residues pruned to eliminate duplicates Z: 12 9.028 1.732 0.541 0.446 0.909 0.545 CB 1.187 12 residues pruned to eliminate duplicates Z: 19 12.620 1.764 0.332 0.634 0.944 0.833 CA 1.181 19 residues pruned to eliminate duplicates Z: 21 12.782 1.776 0.635 0.505 0.800 0.450 CA 1.224 21 residues pruned to eliminate duplicates Z: 21 16.179 1.756 0.755 0.539 0.900 0.550 CA 1.255 21 residues pruned to eliminate duplicates Z: 18 18.499 1.828 0.680 0.646 1.000 0.588 CB 1.274 19 residues pruned to eliminate duplicates Z: 9 13.869 1.815 0.996 0.841 1.000 0.625 CA 1.009 9 residues pruned to eliminate duplicates Z: 23 15.193 1.748 0.707 0.504 0.909 0.545 CA 1.190 23 residues pruned to eliminate duplicates Z: 8 11.158 1.788 0.814 0.668 1.000 0.714 CA 1.114 8 residues pruned to eliminate duplicates Z: 24 12.450 1.676 0.621 0.483 0.870 0.391 CB 1.118 24 residues pruned to eliminate duplicates Z: 18 9.276 1.590 0.556 0.378 0.941 0.412 N 1.101 15 residues pruned to eliminate duplicates Z: 6 4.766 1.377 0.643 0.885 1.000 0.600 CB 0.680 6 residues pruned to eliminate duplicates Z: 19 11.149 1.715 0.515 0.352 0.944 0.444 CB 1.256 19 residues pruned to eliminate duplicates Z: 19 10.065 1.720 0.466 0.358 0.889 0.556 CB 1.234 19 residues pruned to eliminate duplicates Z: 18 9.807 1.700 0.585 0.356 0.941 0.471 CB 1.096 18 residues pruned to eliminate duplicates Z: 21 9.449 1.691 0.503 0.367 0.900 0.450 CB 1.066 21 residues pruned to eliminate duplicates Z: 17 10.217 1.735 0.584 0.332 0.938 0.312 CB 1.192 17 residues pruned to eliminate duplicates Z: 22 10.065 1.661 0.502 0.360 0.905 0.429 CB 1.131 22 residues pruned to eliminate duplicates Z: 22 9.802 1.674 0.582 0.336 0.905 0.429 CB 1.067 22 residues pruned to eliminate duplicates Z: 19 10.533 1.676 0.583 0.317 0.944 0.389 CB 1.213 19 residues pruned to eliminate duplicates Z: 19 12.945 1.688 0.625 0.340 1.000 0.500 CB 1.325 19 residues pruned to eliminate duplicates Z: 19 10.238 1.676 0.498 0.322 1.000 0.556 CB 1.169 19 residues pruned to eliminate duplicates Z: 19 11.034 1.713 0.469 0.345 0.944 0.500 CB 1.294 19 residues pruned to eliminate duplicates Z: 19 12.608 1.739 0.502 0.366 1.000 0.556 CB 1.314 19 residues pruned to eliminate duplicates Z: 22 10.718 1.699 0.400 0.350 0.952 0.524 CB 1.214 22 residues pruned to eliminate duplicates Z: 21 11.051 1.703 0.463 0.361 1.000 0.500 CB 1.151 21 residues pruned to eliminate duplicates Z: 19 10.048 1.700 0.553 0.359 0.889 0.444 CB 1.175 19 residues pruned to eliminate duplicates Z: 13 15.973 1.757 0.883 0.739 1.000 0.667 CA 1.124 13 residues pruned to eliminate duplicates Z: 13 15.995 1.766 0.881 0.648 1.000 0.500 CA 1.210 13 residues pruned to eliminate duplicates Z: 18 19.173 1.690 0.946 0.735 0.941 0.706 CA 1.217 18 residues pruned to eliminate duplicates Z: 14 10.984 1.793 0.658 0.575 0.846 0.462 CB 1.127 14 residues pruned to eliminate duplicates Z: 17 19.707 1.728 0.837 0.733 1.000 0.750 CB 1.258 17 residues pruned to eliminate duplicates Z: 16 18.207 1.782 0.900 0.739 0.867 0.600 CB 1.293 16 residues pruned to eliminate duplicates Z: 20 16.867 1.664 0.875 0.668 0.895 0.526 CA 1.187 19 residues pruned to eliminate duplicates Z: 17 20.868 1.696 0.837 0.848 1.000 0.625 CA 1.242 17 residues pruned to eliminate duplicates Z: 15 20.722 1.774 0.936 0.872 0.929 0.786 CA 1.266 15 residues pruned to eliminate duplicates Z: 16 19.846 1.749 0.799 0.786 1.000 0.667 CA 1.267 15 residues pruned to eliminate duplicates Z: 17 20.793 1.746 0.985 0.817 0.938 0.688 CA 1.215 17 residues pruned to eliminate duplicates Z: 17 23.466 1.780 1.049 0.803 0.938 0.500 CB 1.317 18 residues pruned to eliminate duplicates Z: 17 23.743 1.725 1.194 0.825 1.000 0.562 CA 1.184 17 residues pruned to eliminate duplicates Z: 16 21.697 1.782 1.007 0.791 0.933 0.333 CA 1.300 17 residues pruned to eliminate duplicates Z: 17 18.751 1.707 1.049 0.797 0.875 0.562 CA 1.181 17 residues pruned to eliminate duplicates Z: 7 8.934 1.856 0.665 0.722 0.833 0.667 CA 1.160 6 residues pruned to eliminate duplicates Z: 11 9.338 1.994 0.125 0.829 0.900 0.900 CA 1.100 11 residues pruned to eliminate duplicates Z: 15 10.518 1.869 0.206 0.671 0.857 0.643 CA 1.243 15 residues pruned to eliminate duplicates Z: 10 10.404 1.929 0.377 0.810 0.889 0.667 CA 1.121 10 residues pruned to eliminate duplicates Z: 19 16.478 1.853 0.582 0.764 0.889 0.556 CA 1.180 14 residues pruned to eliminate duplicates Z: 16 14.960 1.752 0.585 0.852 0.933 0.800 CB 1.102 16 residues pruned to eliminate duplicates Z: 28 17.260 1.803 0.440 0.599 0.926 0.741 CA 1.257 28 residues pruned to eliminate duplicates Z: 11 17.887 1.931 0.740 0.919 1.000 0.900 CA 1.187 11 residues pruned to eliminate duplicates Z: 11 17.665 1.926 0.758 0.839 1.000 0.600 CA 1.231 11 residues pruned to eliminate duplicates Z: 19 16.390 1.837 0.833 0.685 0.833 0.778 CA 1.162 19 residues pruned to eliminate duplicates Z: 16 16.949 1.852 0.752 0.804 0.867 0.467 CA 1.194 16 residues pruned to eliminate duplicates Z: 28 16.969 1.809 0.337 0.672 0.889 0.667 CA 1.297 28 residues pruned to eliminate duplicates Z: 14 14.224 1.884 0.590 0.769 0.846 0.692 CB 1.226 14 residues pruned to eliminate duplicates Z: 28 18.443 1.807 0.448 0.678 0.889 0.667 CB 1.295 28 residues pruned to eliminate duplicates Z: 14 12.101 1.762 0.316 0.544 1.000 0.615 CB 1.387 14 residues pruned to eliminate duplicates Z: 8 5.226 1.678 0.453 0.373 0.857 0.286 CA 1.084 8 residues pruned to eliminate duplicates Z: 28 18.289 1.769 0.573 0.623 0.889 0.667 CA 1.266 28 residues pruned to eliminate duplicates Z: 16 8.055 1.720 0.307 0.451 0.800 0.600 CA 1.217 16 residues pruned to eliminate duplicates Z: 34 18.354 1.773 0.545 0.542 0.879 0.606 CA 1.274 34 residues pruned to eliminate duplicates Z: 17 11.008 1.753 0.352 0.546 0.812 0.562 CB 1.366 17 residues pruned to eliminate duplicates Z: 27 15.453 1.783 0.432 0.631 0.885 0.615 CA 1.186 27 residues pruned to eliminate duplicates Z: 28 19.750 1.760 0.718 0.612 0.926 0.593 CA 1.221 28 residues pruned to eliminate duplicates Z: 33 19.222 1.828 0.483 0.655 0.938 0.719 CA 1.157 33 residues pruned to eliminate duplicates Z: 11 7.621 1.674 0.069 0.891 1.000 0.900 CB 0.967 11 residues pruned to eliminate duplicates Z: 18 9.963 1.716 0.459 0.429 0.824 0.647 CA 1.261 18 residues pruned to eliminate duplicates Z: 15 13.588 1.808 0.355 0.605 1.000 0.714 CA 1.342 15 residues pruned to eliminate duplicates Z: 18 10.767 1.637 0.389 0.429 1.000 0.647 CB 1.236 18 residues pruned to eliminate duplicates Z: 33 20.756 1.739 0.492 0.698 0.938 0.688 CA 1.260 33 residues pruned to eliminate duplicates Z: 23 14.420 1.688 0.391 0.603 0.955 0.545 CB 1.243 27 residues pruned to eliminate duplicates Z: 12 11.244 1.686 0.381 0.932 1.000 0.727 CB 1.017 12 residues pruned to eliminate duplicates Z: 24 7.424 1.579 0.368 0.478 0.870 0.478 CB 0.842 24 residues pruned to eliminate duplicates Z: 7 2.635 1.532 -0.178 0.285 1.000 0.833 CB 1.089 7 residues pruned to eliminate duplicates Z: 21 10.368 1.634 0.501 0.350 0.900 0.550 CB 1.235 28 residues pruned to eliminate duplicates Z: 6 5.271 1.510 0.441 0.511 1.000 0.400 N 1.071 Z: 12 4.387 1.571 -0.026 0.275 1.000 0.545 CB 1.115 17 residues pruned to eliminate duplicates Z: 14 12.186 1.823 0.423 0.912 1.000 0.846 CA 0.923 14 residues pruned to eliminate duplicates Z: 20 18.639 1.844 0.732 0.701 1.000 0.632 CA 1.115 13 residues pruned to eliminate duplicates Z: 10 16.075 1.822 1.082 0.880 1.000 0.556 CA 1.023 10 residues pruned to eliminate duplicates Z: 18 21.204 1.880 0.972 0.688 0.941 0.882 CA 1.240 18 residues pruned to eliminate duplicates Z: 10 13.951 1.856 0.798 0.931 1.000 1.000 CA 0.974 10 residues pruned to eliminate duplicates Z: 9 17.528 1.923 0.941 0.912 1.000 1.000 CA 1.176 9 residues pruned to eliminate duplicates Z: 18 14.835 1.908 0.624 0.597 0.824 0.706 CB 1.286 18 residues pruned to eliminate duplicates Z: 19 20.373 1.912 0.752 0.638 1.000 0.667 CB 1.259 19 residues pruned to eliminate duplicates Z: 28 13.734 1.739 0.418 0.546 0.926 0.704 CA 1.108 30 residues pruned to eliminate duplicates Z: 9 17.644 1.934 1.090 0.901 1.000 1.000 CA 1.101 9 residues pruned to eliminate duplicates Z: 20 16.951 1.813 0.752 0.665 0.947 0.789 CB 1.110 20 residues pruned to eliminate duplicates Z: 20 17.759 1.837 0.638 0.632 0.947 0.684 CA 1.262 18 residues pruned to eliminate duplicates Z: 12 8.484 1.779 0.166 0.703 1.000 0.727 CA 1.025 12 residues pruned to eliminate duplicates Z: 20 15.190 1.809 0.608 0.622 0.895 0.737 CA 1.193 20 residues pruned to eliminate duplicates Z: 19 16.665 1.893 0.538 0.571 1.000 0.722 CB 1.260 19 residues pruned to eliminate duplicates Z: 18 13.866 1.773 0.731 0.567 0.882 0.647 CB 1.164 18 residues pruned to eliminate duplicates Z: 6 5.340 1.527 0.733 0.326 1.000 0.600 N 1.093 6 residues pruned to eliminate duplicates Z: 10 10.195 1.838 0.612 0.486 0.889 0.556 CB 1.308 10 residues pruned to eliminate duplicates Z: 22 17.875 1.823 0.679 0.641 0.905 0.619 CA 1.234 22 residues pruned to eliminate duplicates Z: 8 4.059 1.199 0.517 0.489 1.000 0.714 CA 0.853 4 residues pruned to eliminate duplicates Z: 6 4.926 1.467 0.867 0.404 0.800 0.600 CB 1.112 6 residues pruned to eliminate duplicates Z: 24 22.238 1.884 0.659 0.722 0.870 0.609 CB 1.397 24 residues pruned to eliminate duplicates Z: 24 21.193 1.932 0.485 0.732 0.913 0.739 CA 1.369 24 residues pruned to eliminate duplicates Z: 7 3.065 1.660 0.840 0.592 0.833 0.667 CB 0.450 7 residues pruned to eliminate duplicates Z: 41 20.971 1.870 0.281 0.680 0.900 0.650 CA 1.304 41 residues pruned to eliminate duplicates Z: 44 22.836 1.787 0.655 0.531 0.884 0.535 CB 1.292 44 residues pruned to eliminate duplicates Z: 24 24.844 1.896 0.725 0.705 0.957 0.609 CA 1.374 24 residues pruned to eliminate duplicates Z: 24 23.364 1.930 0.752 0.709 0.913 0.652 CB 1.305 24 residues pruned to eliminate duplicates Z: 30 19.997 1.921 0.393 0.653 0.897 0.552 CA 1.342 30 residues pruned to eliminate duplicates Z: 13 18.274 2.046 0.602 0.760 0.917 0.667 CA 1.393 13 residues pruned to eliminate duplicates Z: 19 18.170 1.957 0.642 0.723 0.944 0.778 CA 1.154 19 residues pruned to eliminate duplicates Z: 29 19.918 1.846 0.555 0.677 0.893 0.571 CB 1.247 29 residues pruned to eliminate duplicates Z: 24 26.850 1.910 0.782 0.718 0.957 0.478 CA 1.413 24 residues pruned to eliminate duplicates Z: 38 21.708 1.831 0.439 0.626 0.919 0.676 CA 1.309 38 residues pruned to eliminate duplicates Z: 19 19.635 1.838 0.928 0.701 0.889 0.611 CA 1.223 19 residues pruned to eliminate duplicates Z: 24 18.652 1.877 0.685 0.661 0.826 0.565 CA 1.282 24 residues pruned to eliminate duplicates Z: 6 4.379 1.893 0.205 0.573 0.800 0.400 CA 1.001 6 residues pruned to eliminate duplicates Z: 26 21.735 1.887 0.690 0.656 0.880 0.560 CA 1.339 26 residues pruned to eliminate duplicates Z: 53 27.265 1.836 0.534 0.612 0.923 0.635 CA 1.308 88 residues pruned to eliminate duplicates Z: 18 20.041 1.955 0.694 0.751 0.882 0.588 CA 1.329 18 residues pruned to eliminate duplicates Z: 23 20.595 1.924 0.527 0.728 0.909 0.591 CA 1.339 23 residues pruned to eliminate duplicates Z: 35 23.039 1.884 0.568 0.654 0.912 0.529 CA 1.270 35 residues pruned to eliminate duplicates Z: 44 22.588 1.855 0.375 0.635 0.953 0.581 CA 1.248 44 residues pruned to eliminate duplicates Z: 73 33.671 1.862 0.561 0.627 0.903 0.653 CB 1.342 73 residues pruned to eliminate duplicates Z: 54 25.962 1.823 0.518 0.598 0.906 0.566 CB 1.296 54 residues pruned to eliminate duplicates Z: 57 29.360 1.809 0.648 0.579 0.911 0.589 CA 1.340 59 residues pruned to eliminate duplicates Z: 12 9.110 1.822 0.041 0.789 1.000 0.909 CA 1.124 12 residues pruned to eliminate duplicates Z: 13 9.997 1.869 0.096 0.731 0.917 0.750 CA 1.248 13 residues pruned to eliminate duplicates Z: 33 27.688 1.934 0.694 0.695 0.969 0.531 CA 1.290 33 residues pruned to eliminate duplicates Z: 40 26.059 1.853 0.548 0.715 0.897 0.538 CB 1.334 40 residues pruned to eliminate duplicates Z: 25 19.243 1.787 0.615 0.620 0.958 0.792 CA 1.268 25 residues pruned to eliminate duplicates Z: 72 34.699 1.855 0.574 0.648 0.930 0.549 CA 1.321 72 residues pruned to eliminate duplicates Z: 49 27.716 1.825 0.594 0.597 0.938 0.562 CB 1.337 49 residues pruned to eliminate duplicates Z: 51 29.339 1.833 0.587 0.630 0.940 0.660 CA 1.342 51 residues pruned to eliminate duplicates Z: 69 28.751 1.787 0.623 0.562 0.897 0.603 CA 1.261 69 residues pruned to eliminate duplicates Z: 43 29.720 1.897 0.616 0.692 0.929 0.595 CA 1.351 43 residues pruned to eliminate duplicates Z: 89 39.431 1.829 0.649 0.585 0.943 0.568 CA 1.362 89 residues pruned to eliminate duplicates Z: 71 35.692 1.843 0.653 0.646 0.943 0.571 CB 1.296 71 residues pruned to eliminate duplicates Z: 50 32.374 1.870 0.630 0.661 0.980 0.592 CA 1.335 50 residues pruned to eliminate duplicates Z: 69 32.144 1.811 0.600 0.566 0.941 0.559 CB 1.340 69 residues pruned to eliminate duplicates Z: 47 25.874 1.881 0.580 0.628 0.848 0.522 CB 1.343 47 residues pruned to eliminate duplicates Z: 29 19.596 1.777 0.763 0.544 0.929 0.607 CB 1.219 29 residues pruned to eliminate duplicates Z: 34 16.207 1.767 0.425 0.520 0.879 0.515 CB 1.250 34 residues pruned to eliminate duplicates Z: 50 30.081 1.867 0.621 0.663 0.939 0.653 CA 1.301 50 residues pruned to eliminate duplicates Z: 24 17.573 1.793 0.579 0.629 0.870 0.565 CA 1.319 24 residues pruned to eliminate duplicates Z: 51 31.090 1.840 0.672 0.658 0.920 0.700 CA 1.341 51 residues pruned to eliminate duplicates Z: 55 30.695 1.874 0.618 0.625 0.944 0.741 CA 1.296 55 residues pruned to eliminate duplicates Z: 48 26.785 1.825 0.578 0.607 0.936 0.702 CA 1.309 48 residues pruned to eliminate duplicates Z: 73 37.205 1.852 0.658 0.640 0.931 0.639 CA 1.346 73 residues pruned to eliminate duplicates Z: 73 33.398 1.829 0.696 0.620 0.861 0.583 CA 1.315 73 residues pruned to eliminate duplicates Z: 71 38.999 1.868 0.721 0.648 0.929 0.557 CB 1.361 71 residues pruned to eliminate duplicates Z: 72 38.922 1.870 0.684 0.656 0.958 0.662 CA 1.325 72 residues pruned to eliminate duplicates Z: 29 19.037 1.819 0.564 0.518 0.893 0.571 CA 1.391 31 residues pruned to eliminate duplicates Z: 8 11.705 1.845 0.534 0.890 1.000 0.857 CA 1.124 8 residues pruned to eliminate duplicates Z: 75 39.500 1.830 0.788 0.634 0.946 0.608 CB 1.308 124 residues pruned to eliminate duplicates Z: 23 21.147 1.865 0.865 0.563 0.909 0.500 CB 1.341 Z: 10 11.502 1.737 0.743 0.718 0.889 0.556 CA 1.170 10 residues pruned to eliminate duplicates Z: 72 30.105 1.860 0.524 0.603 0.831 0.549 CA 1.374 95 residues pruned to eliminate duplicates Z: 45 27.146 1.853 0.611 0.615 0.886 0.636 CA 1.387 45 residues pruned to eliminate duplicates Z: 22 22.441 1.877 0.798 0.621 0.952 0.571 CB 1.359 Z: 9 10.324 1.777 0.724 0.613 0.875 0.500 CB 1.224 9 residues pruned to eliminate duplicates Z: 28 20.863 1.825 0.661 0.542 0.889 0.481 CB 1.430 22 residues pruned to eliminate duplicates Z: 7 11.337 1.785 1.053 0.874 0.833 0.333 CA 1.103 7 residues pruned to eliminate duplicates Z: 23 21.707 1.845 0.914 0.609 0.909 0.591 CB 1.300 23 residues pruned to eliminate duplicates Z: 71 37.062 1.865 0.670 0.648 0.929 0.700 CA 1.334 99 residues pruned to eliminate duplicates Z: 42 28.158 1.837 0.767 0.617 0.902 0.634 CA 1.344 42 residues pruned to eliminate duplicates Z: 30 18.160 1.774 0.706 0.522 0.828 0.517 CB 1.317 Z: 12 11.970 1.796 0.983 0.665 0.727 0.364 CB 1.195 12 residues pruned to eliminate duplicates Z: 8 8.633 1.755 0.853 0.615 0.857 0.429 CB 1.049 8 residues pruned to eliminate duplicates Z: 43 25.942 1.803 0.658 0.663 0.905 0.524 CB 1.272 30 residues pruned to eliminate duplicates Z: 18 12.189 1.779 0.191 0.824 0.941 0.706 CB 1.120 18 residues pruned to eliminate duplicates Z: 32 20.006 1.843 0.525 0.703 0.871 0.581 CB 1.220 32 residues pruned to eliminate duplicates Z: 35 26.342 1.845 0.718 0.704 0.941 0.794 CB 1.259 35 residues pruned to eliminate duplicates Z: 15 12.476 1.742 0.173 0.897 1.000 0.857 CB 1.168 15 residues pruned to eliminate duplicates Z: 15 8.929 1.770 0.127 0.711 0.857 0.643 CA 1.153 15 residues pruned to eliminate duplicates Z: 77 37.979 1.852 0.696 0.654 0.921 0.618 CA 1.305 120 residues pruned to eliminate duplicates Z: 43 20.754 1.818 0.652 0.547 0.810 0.524 CB 1.259 Z: 17 15.336 1.671 0.532 0.892 1.000 0.812 CB 1.076 18 residues pruned to eliminate duplicates Z: 20 16.337 1.774 0.622 0.860 0.947 0.684 CB 1.011 16 residues pruned to eliminate duplicates Z: 20 17.961 1.782 0.667 0.896 0.947 0.789 CB 1.049 20 residues pruned to eliminate duplicates Z: 19 19.996 1.820 0.547 0.924 1.000 0.667 CB 1.175 19 residues pruned to eliminate duplicates Z: 45 23.024 1.739 0.703 0.618 0.955 0.659 CA 1.099 45 residues pruned to eliminate duplicates Z: 17 20.111 1.868 0.825 0.918 1.000 0.875 CB 1.040 17 residues pruned to eliminate duplicates Z: 18 18.443 1.847 0.575 0.929 1.000 0.882 CB 1.077 18 residues pruned to eliminate duplicates Z: 20 19.791 1.799 0.782 0.893 0.947 0.737 CB 1.074 20 residues pruned to eliminate duplicates Z: 15 22.137 1.850 1.008 0.929 1.000 0.786 CB 1.114 15 residues pruned to eliminate duplicates Z: 91 42.117 1.819 0.753 0.679 0.922 0.600 CB 1.280 137 residues pruned to eliminate duplicates Z: 20 19.211 1.799 0.872 0.896 0.947 0.842 CB 0.990 Z: 13 10.283 1.673 0.307 0.854 0.917 0.833 CB 1.093 14 residues pruned to eliminate duplicates Z: 15 8.924 1.485 0.350 0.827 0.929 0.643 CA 0.966 14 residues pruned to eliminate duplicates Z: 15 8.740 1.586 0.344 0.788 0.786 0.571 CA 1.083 15 residues pruned to eliminate duplicates Z: 13 8.485 1.629 0.349 0.758 1.000 0.500 CA 0.886 13 residues pruned to eliminate duplicates Z: 13 6.364 1.717 0.315 0.667 0.750 0.583 CA 0.930 13 residues pruned to eliminate duplicates Z: 13 8.414 1.735 0.370 0.669 0.917 0.417 CA 0.954 13 residues pruned to eliminate duplicates Z: 13 6.713 1.627 0.412 0.514 0.750 0.500 CB 1.109 13 residues pruned to eliminate duplicates Z: 12 8.004 1.732 0.399 0.790 0.909 0.636 CB 0.849 12 residues pruned to eliminate duplicates Z: 12 6.131 1.628 0.190 0.587 0.909 0.727 CB 0.966 12 residues pruned to eliminate duplicates Z: 13 8.778 1.655 0.308 0.747 0.917 0.500 CB 1.024 13 residues pruned to eliminate duplicates Z: 12 7.296 1.732 0.189 0.742 0.909 0.636 CB 0.946 12 residues pruned to eliminate duplicates Z: 14 7.425 1.730 0.364 0.633 0.692 0.462 CA 1.113 14 residues pruned to eliminate duplicates Z: 16 6.806 1.653 0.556 0.298 0.733 0.333 N 1.167 11 residues pruned to eliminate duplicates Z: 8 6.653 1.614 0.680 0.677 0.714 0.286 CB 1.104 8 residues pruned to eliminate duplicates Z: 14 9.065 1.666 0.656 0.367 0.923 0.385 N 1.139 17 residues pruned to eliminate duplicates Z: 7 10.731 1.693 0.754 0.747 1.000 0.500 CA 1.183 7 residues pruned to eliminate duplicates Z: 13 9.491 1.758 0.711 0.396 0.833 0.667 N 1.220 13 residues pruned to eliminate duplicates Z: 7 7.158 1.829 0.508 0.648 0.667 0.333 CA 1.385 7 residues pruned to eliminate duplicates Z: 12 8.694 1.774 0.464 0.434 0.818 0.455 N 1.321 13 residues pruned to eliminate duplicates Z: 10 9.503 1.734 0.432 0.821 1.000 1.000 CA 0.966 10 residues pruned to eliminate duplicates Z: 19 18.748 1.762 0.722 0.740 1.000 0.833 CA 1.174 19 residues pruned to eliminate duplicates Z: 8 9.290 1.738 0.463 0.881 1.000 1.000 CA 1.000 8 residues pruned to eliminate duplicates Z: 16 7.003 1.678 0.474 0.470 0.733 0.600 CA 1.027 16 residues pruned to eliminate duplicates Z: 21 15.893 1.712 0.544 0.754 0.950 0.550 CA 1.128 21 residues pruned to eliminate duplicates Z: 27 17.551 1.690 0.599 0.629 0.962 0.769 CA 1.173 49 residues pruned to eliminate duplicates Z: 20 16.000 1.724 0.780 0.721 0.895 0.579 CA 1.095 Z: 8 12.679 1.811 0.958 0.813 0.857 0.857 CA 1.201 10 residues pruned to eliminate duplicates Z: 17 15.616 1.712 0.677 0.753 0.938 0.750 CA 1.157 17 residues pruned to eliminate duplicates Z: 24 16.717 1.716 0.559 0.673 0.913 0.652 CB 1.217 18 residues pruned to eliminate duplicates Z: 12 14.272 1.636 0.697 0.881 0.909 0.636 CB 1.235 12 residues pruned to eliminate duplicates Z: 9 9.164 1.725 0.382 0.842 0.875 0.625 CA 1.158 9 residues pruned to eliminate duplicates Z: 19 17.569 1.684 0.768 0.722 0.944 0.500 CB 1.205 19 residues pruned to eliminate duplicates Z: 19 17.871 1.754 0.668 0.731 1.000 0.611 CA 1.170 19 residues pruned to eliminate duplicates Z: 24 13.510 1.668 0.524 0.593 0.913 0.609 CA 1.110 24 residues pruned to eliminate duplicates Z: 27 15.741 1.694 0.679 0.618 0.885 0.654 CA 1.097 51 residues pruned to eliminate duplicates Z: 22 16.116 1.707 0.630 0.685 0.905 0.619 CA 1.179 Z: 11 16.507 1.679 1.036 0.850 0.900 0.800 CA 1.257 12 residues pruned to eliminate duplicates Z: 11 14.055 1.653 0.838 0.820 1.000 0.600 CB 1.108 11 residues pruned to eliminate duplicates 6 1.725 1.327 0.525 0.309 0.800 0.200 CB 0.589 ? Z: 18 11.459 1.731 0.500 0.666 0.824 0.588 CB 1.114 19 residues pruned to eliminate duplicates Z: 9 9.499 1.713 0.355 0.656 0.875 0.750 CB 1.430 9 residues pruned to eliminate duplicates Z: 18 11.462 1.727 0.277 0.657 0.941 0.588 CB 1.158 18 residues pruned to eliminate duplicates Z: 10 7.409 1.817 0.356 0.535 0.889 0.444 CB 1.090 10 residues pruned to eliminate duplicates Z: 15 9.377 1.748 0.358 0.567 0.929 0.714 CB 1.065 15 residues pruned to eliminate duplicates Z: 14 10.712 1.707 0.609 0.584 1.000 0.615 CB 0.998 14 residues pruned to eliminate duplicates Z: 20 12.730 1.764 0.445 0.616 0.947 0.421 CB 1.084 20 residues pruned to eliminate duplicates Z: 19 13.452 1.795 0.471 0.653 1.000 0.611 CB 1.042 19 residues pruned to eliminate duplicates Z: 7 6.326 1.523 0.393 0.883 1.000 1.000 CA 0.880 7 residues pruned to eliminate duplicates Z: 27 11.092 1.669 0.557 0.493 0.808 0.538 CB 1.043 32 residues pruned to eliminate duplicates Z: 12 11.958 1.694 0.473 0.824 1.000 0.545 CB 1.092 12 residues pruned to eliminate duplicates Z: 21 13.687 1.745 0.562 0.617 0.950 0.500 CB 1.058 21 residues pruned to eliminate duplicates Z: 20 12.959 1.753 0.483 0.656 0.895 0.684 CB 1.106 20 residues pruned to eliminate duplicates Z: 21 13.613 1.722 0.687 0.615 0.950 0.600 CB 0.989 21 residues pruned to eliminate duplicates Z: 24 10.822 1.696 0.565 0.550 0.783 0.522 CB 1.035 24 residues pruned to eliminate duplicates Z: 13 9.467 1.590 0.760 0.668 0.917 0.667 CB 0.912 13 residues pruned to eliminate duplicates Z: 23 13.628 1.698 0.557 0.620 0.955 0.500 CB 1.028 23 residues pruned to eliminate duplicates Z: 19 12.913 1.786 0.754 0.673 0.833 0.500 CB 0.995 19 residues pruned to eliminate duplicates Z: 9 3.744 1.570 0.319 0.525 0.625 0.375 CB 0.998 9 residues pruned to eliminate duplicates 353 residues left after pruning, divided into chains as follows: A: 13 B: 12 C: 11 D: 17 E: 16 F: 47 G: 8 H: 23 I: 117 J: 20 K: 16 L: 12 M: 21 N: 20 CC for partial structure against native data = 32.32 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 2 used as input for final density modification = 0.290, Contrast = 0.312, Connect. = 0.593 for dens.mod. cycle 1 = 0.289, Contrast = 0.367, Connect. = 0.629 for dens.mod. cycle 2 = 0.289, Contrast = 0.437, Connect. = 0.675 for dens.mod. cycle 3 = 0.289, Contrast = 0.448, Connect. = 0.680 for dens.mod. cycle 4 = 0.289, Contrast = 0.458, Connect. = 0.685 for dens.mod. cycle 5 = 0.289, Contrast = 0.464, Connect. = 0.688 for dens.mod. cycle 6 = 0.289, Contrast = 0.470, Connect. = 0.692 for dens.mod. cycle 7 = 0.289, Contrast = 0.474, Connect. = 0.694 for dens.mod. cycle 8 = 0.289, Contrast = 0.477, Connect. = 0.696 for dens.mod. cycle 9 = 0.289, Contrast = 0.479, Connect. = 0.696 for dens.mod. cycle 10 TimeTaking 76.48