null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 14:35:16 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: ./2op5-2.2-parrot-hancs/2op5-2.2-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./2op5-2.2-parrot-hancs/2op5-2.2-parrot-hancs.ins Phases from ./2op5-2.2-parrot-hancs/2op5-2.2-parrot-hancs.phi Native data from ./2op5-2.2-parrot-hancs/2op5-2.2-parrot-hancs.hkl Listing output to ./2op5-2.2-parrot-hancs/2op5-2.2-parrot-hancs.lst Phases output to ./2op5-2.2-parrot-hancs/2op5-2.2-parrot-hancs.phs Poly-Ala trace output to ./2op5-2.2-parrot-hancs/2op5-2.2-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 21 21 21 Allowed origin shift code: 4 36536 Reflections read from file ./2op5-2.2-parrot-hancs/2op5-2.2-parrot-hancs.phi 36536 Reflections read from file ./2op5-2.2-parrot-hancs/2op5-2.2-parrot-hancs.hkl 36536 Unique data, highest resolution = 2.190 Angstroms Anisotropic scaling: intensities multiplied by 0.000118h^2 +0.000007k^2 -0.000007l^2 +0.000000kl +0.000000hl +0.000000hk 17 Reflections with d > 2.390 and 0 in range 2.390 > d > 2.190 added Density sharpening factor set to 0.47 Fourier grid = 128 x 128 x 51 0.000 <= z <= 0.250 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.641 ** -f missing ?? ** = 0.300, Contrast = 0.266, Connect. = 0.664 for dens.mod. cycle 1 = 0.300, Contrast = 0.334, Connect. = 0.670 for dens.mod. cycle 2 = 0.300, Contrast = 0.440, Connect. = 0.714 for dens.mod. cycle 3 = 0.300, Contrast = 0.482, Connect. = 0.729 for dens.mod. cycle 4 = 0.300, Contrast = 0.510, Connect. = 0.739 for dens.mod. cycle 5 = 0.300, Contrast = 0.527, Connect. = 0.745 for dens.mod. cycle 6 = 0.300, Contrast = 0.540, Connect. = 0.749 for dens.mod. cycle 7 = 0.300, Contrast = 0.548, Connect. = 0.752 for dens.mod. cycle 8 = 0.300, Contrast = 0.555, Connect. = 0.755 for dens.mod. cycle 9 = 0.300, Contrast = 0.560, Connect. = 0.756 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2442 peaks > 0.5 sigma used to seed fragment search Space for about 763 unique residues taking solvent into account 663 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 19.496 1.967 0.475 0.913 1.000 0.727 CA 1.434 B: 17 15.308 1.870 0.300 0.911 1.000 0.938 CA 1.115 C: 32 39.690 1.896 1.005 0.924 1.000 0.774 CB 1.317 17 residues pruned to eliminate duplicates D: 16 19.973 1.870 0.694 0.838 0.933 0.667 CB 1.304 E: 34 37.030 1.827 1.004 0.913 0.970 0.576 CB 1.285 18 residues pruned to eliminate duplicates F: 17 20.068 1.774 0.906 0.859 0.938 0.688 CB 1.165 17 residues pruned to eliminate duplicates G: 16 20.754 1.925 0.504 0.889 1.000 0.867 CA 1.333 16 residues pruned to eliminate duplicates H: 26 33.196 1.850 1.073 0.892 0.960 0.680 CB 1.296 26 residues pruned to eliminate duplicates I: 13 13.872 1.838 0.401 0.839 1.000 0.833 CB 1.161 J: 6 7.492 1.686 0.759 0.681 0.800 0.600 CB 1.195 K: 12 20.787 1.982 0.535 0.903 1.000 0.818 CB 1.468 12 residues pruned to eliminate duplicates L: 12 22.930 1.930 0.760 0.874 1.000 0.636 N 1.481 11 residues pruned to eliminate duplicates M: 30 27.427 1.846 0.791 0.881 0.966 0.759 CA 1.155 30 residues pruned to eliminate duplicates N: 16 16.981 1.751 0.527 0.918 1.000 0.933 CB 1.156 O: 13 15.600 1.889 0.688 0.825 0.917 0.667 CB 1.163 P: 34 35.095 1.861 0.982 0.843 0.879 0.424 CB 1.403 34 residues pruned to eliminate duplicates Q: 18 12.109 1.759 0.522 0.492 0.882 0.529 CB 1.254 R: 26 30.538 1.843 0.968 0.895 0.960 0.600 CB 1.257 26 residues pruned to eliminate duplicates S: 15 19.576 1.730 0.661 0.933 1.000 0.929 CB 1.271 T: 10 14.112 2.066 0.235 0.921 1.000 1.000 CB 1.297 10 residues pruned to eliminate duplicates U: 42 25.427 1.778 0.862 0.610 0.951 0.512 CB 1.136 48 residues pruned to eliminate duplicates V: 10 10.772 1.714 0.583 0.804 1.000 0.889 CA 1.015 W: 15 16.412 1.811 0.646 0.842 0.929 0.786 CB 1.181 14 residues pruned to eliminate duplicates X: 8 11.429 1.800 1.080 0.516 1.000 0.571 CB 1.136 Y: 25 20.287 1.884 0.900 0.577 0.875 0.667 CB 1.227 Z: 15 15.729 1.942 0.553 0.845 1.000 0.786 CB 1.036 15 residues pruned to eliminate duplicates Z: 14 15.426 1.785 0.529 0.901 1.000 0.923 CB 1.118 13 residues pruned to eliminate duplicates Z: 49 39.264 1.809 0.840 0.924 1.000 0.833 CA 1.196 49 residues pruned to eliminate duplicates Z: 12 18.836 1.947 1.029 0.814 0.909 0.727 CB 1.203 12 residues pruned to eliminate duplicates Z: 18 16.733 1.818 0.877 0.533 1.000 0.529 CB 1.152 Z: 13 21.811 1.841 0.710 0.911 1.000 0.750 CB 1.418 13 residues pruned to eliminate duplicates Z: 13 10.188 1.705 0.543 0.437 0.833 0.417 CA 1.433 Z: 12 18.061 1.933 0.521 0.870 1.000 0.545 CB 1.352 12 residues pruned to eliminate duplicates Z: 13 20.235 1.846 0.631 0.860 1.000 0.750 CB 1.426 13 residues pruned to eliminate duplicates Z: 6 4.060 1.644 0.147 0.499 1.000 0.400 CB 0.964 Z: 14 16.458 1.810 0.400 0.827 1.000 0.692 CA 1.357 14 residues pruned to eliminate duplicates Z: 16 24.533 1.846 1.009 0.922 1.000 0.933 CB 1.201 15 residues pruned to eliminate duplicates Z: 26 20.069 1.902 0.606 0.595 0.960 0.720 CB 1.250 12 residues pruned to eliminate duplicates Z: 14 9.954 1.629 0.683 0.425 0.923 0.615 CB 1.179 Z: 13 19.902 1.842 0.504 0.910 1.000 0.833 CA 1.471 13 residues pruned to eliminate duplicates Z: 11 18.080 1.981 0.537 0.877 1.000 0.600 CB 1.364 11 residues pruned to eliminate duplicates Z: 12 18.303 1.666 0.896 0.899 1.000 1.000 CB 1.249 Z: 15 6.474 1.546 0.814 0.333 0.857 0.429 CB 0.864 Z: 18 21.608 1.725 1.136 0.810 0.882 0.647 CA 1.231 18 residues pruned to eliminate duplicates Z: 11 12.900 1.821 0.428 0.864 1.000 0.800 CA 1.150 Z: 8 2.253 1.726 0.162 0.322 0.571 0.429 CB 0.904 Z: 15 19.508 1.713 0.553 0.930 1.000 1.000 CB 1.370 15 residues pruned to eliminate duplicates Z: 17 25.927 1.906 0.742 0.893 0.938 0.562 CB 1.495 17 residues pruned to eliminate duplicates Z: 13 12.936 1.908 0.589 0.420 0.917 0.667 CA 1.461 18 residues pruned to eliminate duplicates Z: 10 8.312 1.785 0.627 0.621 0.778 0.667 CA 1.094 Z: 16 16.976 1.857 0.589 0.845 1.000 0.667 CB 1.104 16 residues pruned to eliminate duplicates Z: 15 13.773 1.798 0.440 0.871 1.000 0.786 CB 1.037 15 residues pruned to eliminate duplicates Z: 27 20.827 1.735 0.635 0.877 1.000 0.731 CA 1.046 27 residues pruned to eliminate duplicates Z: 7 4.207 1.486 0.674 0.377 0.833 0.667 CB 0.944 Z: 12 14.244 1.833 0.693 0.875 1.000 0.818 CB 1.006 12 residues pruned to eliminate duplicates Z: 17 12.507 1.794 0.707 0.388 0.938 0.625 CB 1.227 15 residues pruned to eliminate duplicates Z: 23 22.600 1.915 0.697 0.656 1.000 0.682 CB 1.283 23 residues pruned to eliminate duplicates Z: 16 16.906 1.689 0.593 0.918 1.000 0.933 CB 1.145 16 residues pruned to eliminate duplicates Z: 11 8.035 1.693 0.392 0.878 1.000 0.800 CB 0.783 Z: 7 4.104 1.814 0.131 0.677 0.833 0.667 CB 0.833 4 residues pruned to eliminate duplicates Z: 11 11.096 1.762 0.604 0.791 1.000 0.600 CB 0.962 10 residues pruned to eliminate duplicates Z: 13 18.310 1.796 0.725 0.860 1.000 0.750 CB 1.254 13 residues pruned to eliminate duplicates Z: 11 15.948 1.704 1.039 0.797 0.900 0.900 CA 1.243 Z: 16 13.003 1.671 0.690 0.668 1.000 0.867 CA 1.017 12 residues pruned to eliminate duplicates Z: 8 13.186 1.565 1.135 0.759 1.000 0.857 O 1.185 Z: 29 20.535 1.859 0.634 0.576 0.964 0.679 CB 1.231 16 residues pruned to eliminate duplicates Z: 7 8.315 1.800 0.330 0.904 1.000 1.000 CB 1.010 7 residues pruned to eliminate duplicates Z: 10 17.779 1.934 1.204 0.841 0.889 0.667 CB 1.166 13 residues pruned to eliminate duplicates Z: 13 18.599 1.646 0.743 0.927 1.000 0.667 CA 1.311 12 residues pruned to eliminate duplicates Z: 13 18.708 1.809 0.659 0.911 1.000 0.667 CB 1.276 13 residues pruned to eliminate duplicates Z: 18 15.204 1.839 0.352 0.720 0.882 0.706 CB 1.377 18 residues pruned to eliminate duplicates Z: 12 12.463 1.647 0.774 0.760 0.909 0.818 CA 1.123 12 residues pruned to eliminate duplicates Z: 12 9.050 1.592 1.008 0.402 0.909 0.455 CA 1.040 11 residues pruned to eliminate duplicates Z: 16 18.348 1.766 0.591 0.813 1.000 0.733 CB 1.284 Z: 14 5.223 1.480 0.509 0.302 0.846 0.538 CB 0.956 5 residues pruned to eliminate duplicates Z: 11 14.919 1.854 0.523 0.882 1.000 0.500 CB 1.209 11 residues pruned to eliminate duplicates Z: 12 7.193 1.629 0.520 0.320 0.909 0.455 CA 1.175 5 residues pruned to eliminate duplicates Z: 10 10.974 1.739 0.570 0.763 1.000 0.667 CB 1.061 10 residues pruned to eliminate duplicates Z: 17 19.153 1.888 0.714 0.813 0.938 0.750 CB 1.202 17 residues pruned to eliminate duplicates Z: 11 16.491 1.877 0.706 0.916 1.000 0.800 CB 1.150 11 residues pruned to eliminate duplicates Z: 9 5.171 1.599 0.591 0.269 0.875 0.375 CB 1.067 Z: 50 30.483 1.877 0.777 0.526 0.939 0.510 CB 1.356 51 residues pruned to eliminate duplicates Z: 25 18.025 1.876 0.453 0.590 0.958 0.542 CB 1.293 25 residues pruned to eliminate duplicates Z: 13 19.860 1.786 0.820 0.921 1.000 0.833 CA 1.240 13 residues pruned to eliminate duplicates Z: 33 22.073 1.769 0.767 0.605 0.875 0.625 CB 1.292 13 residues pruned to eliminate duplicates Z: 9 10.947 1.720 0.654 0.824 1.000 0.750 CB 1.027 9 residues pruned to eliminate duplicates Z: 11 9.795 1.705 0.373 0.869 1.000 0.900 CB 0.966 10 residues pruned to eliminate duplicates Z: 8 6.475 1.670 0.777 0.425 0.857 0.429 CB 1.041 Z: 12 17.460 1.819 0.647 0.902 1.000 0.818 CB 1.254 12 residues pruned to eliminate duplicates Z: 17 13.643 1.789 0.546 0.600 0.938 0.688 CA 1.196 17 residues pruned to eliminate duplicates Z: 15 13.991 1.826 0.680 0.536 1.000 0.786 CA 1.176 15 residues pruned to eliminate duplicates Z: 16 18.293 1.651 0.717 0.905 1.000 0.667 CB 1.186 16 residues pruned to eliminate duplicates Z: 12 18.082 1.820 0.687 0.935 1.000 1.000 CA 1.237 12 residues pruned to eliminate duplicates Z: 9 8.856 1.655 0.450 0.587 0.875 0.500 CB 1.372 Z: 13 4.445 1.546 0.382 0.252 0.667 0.500 CA 1.198 Z: 16 19.454 1.754 0.539 0.893 1.000 0.800 CA 1.336 16 residues pruned to eliminate duplicates Z: 15 9.923 1.771 0.457 0.449 0.929 0.714 CB 1.166 15 residues pruned to eliminate duplicates Z: 12 16.578 1.899 0.610 0.911 0.909 0.909 CA 1.274 12 residues pruned to eliminate duplicates Z: 12 15.056 1.841 0.571 0.937 0.909 0.818 CA 1.202 12 residues pruned to eliminate duplicates Z: 14 8.372 1.596 0.571 0.412 0.846 0.538 N 1.200 17 residues pruned to eliminate duplicates Z: 15 23.812 1.847 1.106 0.929 1.000 0.857 CA 1.145 15 residues pruned to eliminate duplicates Z: 20 12.621 1.798 0.470 0.498 0.895 0.684 CA 1.227 7 residues pruned to eliminate duplicates Z: 15 14.916 1.782 0.772 0.577 1.000 0.786 CA 1.173 15 residues pruned to eliminate duplicates Z: 47 29.556 1.816 0.864 0.617 0.957 0.739 CA 1.206 82 residues pruned to eliminate duplicates Z: 33 21.078 1.745 0.624 0.608 0.969 0.625 CB 1.224 Z: 13 14.204 1.791 0.795 0.789 1.000 0.417 CB 0.990 13 residues pruned to eliminate duplicates Z: 10 4.477 1.529 0.293 0.396 0.889 0.444 CB 0.948 Z: 14 20.945 1.859 0.643 0.822 1.000 0.769 CA 1.439 15 residues pruned to eliminate duplicates Z: 15 20.805 1.829 0.809 0.837 1.000 0.714 CB 1.257 15 residues pruned to eliminate duplicates Z: 18 24.512 1.836 1.075 0.873 0.941 0.529 CA 1.208 18 residues pruned to eliminate duplicates Z: 17 22.049 1.839 0.799 0.892 0.938 0.875 CA 1.276 16 residues pruned to eliminate duplicates Z: 9 9.003 1.724 0.709 0.827 0.875 0.875 CB 0.930 9 residues pruned to eliminate duplicates Z: 15 22.261 1.844 0.980 0.923 1.000 0.857 CB 1.145 15 residues pruned to eliminate duplicates Z: 13 17.670 1.761 0.855 0.864 1.000 0.833 CB 1.144 13 residues pruned to eliminate duplicates Z: 14 13.469 1.804 0.595 0.554 1.000 0.769 CA 1.232 14 residues pruned to eliminate duplicates Z: 15 22.011 1.802 1.028 0.913 1.000 0.857 CB 1.139 15 residues pruned to eliminate duplicates Z: 15 18.108 1.845 0.556 0.835 1.000 0.857 CA 1.263 14 residues pruned to eliminate duplicates Z: 14 17.185 1.889 0.552 0.858 1.000 0.615 CB 1.197 14 residues pruned to eliminate duplicates Z: 8 6.202 1.797 0.484 0.583 0.857 0.857 CB 0.947 5 residues pruned to eliminate duplicates Z: 15 18.006 1.827 0.646 0.852 0.929 0.714 CA 1.275 15 residues pruned to eliminate duplicates Z: 7 5.136 1.581 -0.183 0.660 1.000 0.833 C 1.400 Z: 29 12.128 1.681 0.413 0.514 0.893 0.464 CB 1.066 12 residues pruned to eliminate duplicates Z: 12 5.952 1.468 0.473 0.743 0.818 0.273 CB 0.817 12 residues pruned to eliminate duplicates Z: 13 8.080 1.580 0.630 0.429 0.833 0.583 CB 1.170 Z: 11 7.074 1.715 0.513 0.632 0.800 0.400 CB 0.951 11 residues pruned to eliminate duplicates Z: 9 11.021 1.607 1.005 0.596 0.875 0.500 CB 1.261 5 residues pruned to eliminate duplicates Z: 10 5.189 1.501 0.338 0.442 0.889 0.556 CB 1.028 Z: 12 8.594 1.584 0.406 0.594 0.909 0.909 CB 1.170 15 residues pruned to eliminate duplicates Z: 29 23.773 1.898 0.817 0.629 0.929 0.714 CB 1.242 27 residues pruned to eliminate duplicates Z: 11 9.208 1.752 0.675 0.450 0.900 0.400 CB 1.160 11 residues pruned to eliminate duplicates Z: 16 19.103 1.803 0.753 0.811 0.933 0.667 CB 1.276 16 residues pruned to eliminate duplicates Z: 30 20.090 1.712 0.538 0.709 0.966 0.724 CB 1.214 29 residues pruned to eliminate duplicates Z: 7 4.212 1.478 0.265 0.546 1.000 0.500 CB 0.879 Z: 7 6.750 1.527 0.572 0.611 1.000 0.667 CA 1.033 Z: 16 19.632 1.773 0.626 0.852 1.000 0.667 CB 1.300 16 residues pruned to eliminate duplicates Z: 12 17.616 1.829 0.841 0.892 1.000 0.909 CB 1.133 12 residues pruned to eliminate duplicates Z: 23 15.729 1.676 0.631 0.846 0.955 0.636 CB 0.955 18 residues pruned to eliminate duplicates Z: 15 18.259 1.827 0.669 0.936 1.000 0.929 CB 1.114 15 residues pruned to eliminate duplicates Z: 11 15.775 1.879 0.376 0.880 1.000 0.900 CB 1.398 11 residues pruned to eliminate duplicates Z: 12 17.378 1.819 0.536 0.861 1.000 0.909 CB 1.378 12 residues pruned to eliminate duplicates Z: 6 3.214 1.412 0.546 0.410 0.800 0.400 CB 0.904 Z: 9 9.751 1.784 0.774 0.496 0.875 0.500 CB 1.249 8 residues pruned to eliminate duplicates Z: 15 6.270 1.445 0.391 0.434 0.857 0.571 CB 1.041 13 residues pruned to eliminate duplicates Z: 11 9.753 1.619 0.716 0.540 0.900 0.600 CB 1.186 11 residues pruned to eliminate duplicates Z: 13 15.197 1.841 0.621 0.837 1.000 0.583 CB 1.099 13 residues pruned to eliminate duplicates Z: 12 10.423 1.798 0.518 0.474 0.909 0.909 CB 1.301 12 residues pruned to eliminate duplicates Z: 14 17.105 1.800 0.863 0.647 1.000 0.769 CA 1.234 14 residues pruned to eliminate duplicates Z: 13 11.960 1.835 0.817 0.488 0.917 0.750 CB 1.143 7 residues pruned to eliminate duplicates Z: 17 15.056 1.733 0.442 0.911 1.000 0.938 CB 1.067 17 residues pruned to eliminate duplicates Z: 14 16.655 1.829 0.511 0.806 1.000 0.615 CB 1.280 14 residues pruned to eliminate duplicates Z: 16 19.626 1.841 0.671 0.866 1.000 0.867 CB 1.206 16 residues pruned to eliminate duplicates Z: 11 4.860 1.722 0.252 0.325 0.800 0.400 CB 1.080 11 residues pruned to eliminate duplicates Z: 16 15.933 1.825 0.627 0.868 0.933 0.867 CB 1.085 16 residues pruned to eliminate duplicates Z: 9 5.892 1.831 0.047 0.644 0.875 0.750 CB 1.086 10 residues pruned to eliminate duplicates Z: 20 16.701 1.814 0.691 0.614 0.947 0.842 CA 1.183 20 residues pruned to eliminate duplicates Z: 6 12.600 1.735 0.872 0.814 1.000 1.000 N 1.320 6 residues pruned to eliminate duplicates Z: 8 4.778 1.418 0.424 0.799 0.857 0.714 N 0.804 6 residues pruned to eliminate duplicates Z: 12 14.421 1.774 0.309 0.888 1.000 0.818 CB 1.350 12 residues pruned to eliminate duplicates Z: 18 12.146 1.646 0.584 0.494 0.882 0.529 CB 1.289 17 residues pruned to eliminate duplicates Z: 10 14.761 1.836 0.663 0.851 1.000 0.667 CB 1.193 Z: 6 10.126 1.672 1.069 0.544 1.000 0.600 N 1.254 12 residues pruned to eliminate duplicates Z: 33 24.743 1.788 0.714 0.615 0.969 0.750 CB 1.321 34 residues pruned to eliminate duplicates Z: 9 7.944 1.514 0.714 0.800 0.875 0.500 CB 0.952 Z: 12 15.805 1.724 0.555 0.891 1.000 0.909 CB 1.279 12 residues pruned to eliminate duplicates Z: 25 17.838 1.731 0.584 0.589 0.917 0.792 CB 1.330 25 residues pruned to eliminate duplicates Z: 10 7.931 1.587 0.379 0.508 1.000 0.889 N 1.199 Z: 15 21.636 1.770 0.794 0.908 1.000 0.857 CB 1.293 12 residues pruned to eliminate duplicates Z: 13 13.596 1.555 0.976 0.820 1.000 0.750 CA 0.968 3 residues pruned to eliminate duplicates Z: 15 22.673 1.747 0.841 0.916 1.000 0.714 CB 1.331 15 residues pruned to eliminate duplicates Z: 35 26.918 1.851 0.844 0.733 0.912 0.765 CA 1.203 35 residues pruned to eliminate duplicates Z: 18 18.022 1.718 0.772 0.746 0.882 0.706 CA 1.306 15 residues pruned to eliminate duplicates Z: 14 7.981 1.637 0.639 0.349 0.846 0.538 CB 1.148 14 residues pruned to eliminate duplicates Z: 7 9.761 1.796 0.795 0.567 1.000 0.667 CB 1.159 Z: 28 25.844 1.919 0.828 0.632 0.963 0.704 CB 1.300 28 residues pruned to eliminate duplicates Z: 10 8.267 1.617 0.735 0.637 0.778 0.556 CB 1.111 Z: 14 17.238 1.786 0.718 0.904 0.923 0.846 CB 1.202 14 residues pruned to eliminate duplicates Z: 50 23.612 1.825 0.472 0.621 0.939 0.673 CB 1.193 46 residues pruned to eliminate duplicates Z: 11 13.181 1.840 0.677 0.885 0.900 0.800 CB 1.084 11 residues pruned to eliminate duplicates Z: 9 7.211 1.455 0.770 0.408 1.000 0.875 CB 1.091 Z: 10 6.276 1.586 0.619 0.359 0.778 0.556 CA 1.220 10 residues pruned to eliminate duplicates Z: 7 9.507 1.698 1.002 0.590 0.833 0.667 CB 1.257 Z: 19 26.608 1.989 0.941 0.718 1.000 0.889 CA 1.333 19 residues pruned to eliminate duplicates Z: 15 19.214 1.821 0.671 0.826 1.000 0.929 CB 1.273 15 residues pruned to eliminate duplicates Z: 33 18.048 1.745 0.463 0.540 0.938 0.688 CB 1.281 33 residues pruned to eliminate duplicates Z: 13 15.134 1.729 0.779 0.605 0.917 0.750 N 1.402 Z: 16 15.273 1.854 0.589 0.854 0.933 0.800 CB 1.060 16 residues pruned to eliminate duplicates Z: 23 15.249 1.591 0.973 0.537 0.818 0.682 CA 1.221 24 residues pruned to eliminate duplicates Z: 10 10.379 1.776 0.491 0.492 1.000 1.000 CB 1.318 10 residues pruned to eliminate duplicates Z: 16 16.642 1.783 0.412 0.864 1.000 0.867 CA 1.252 16 residues pruned to eliminate duplicates Z: 29 22.104 1.766 0.687 0.606 0.964 0.643 CB 1.315 30 residues pruned to eliminate duplicates Z: 12 10.927 1.642 0.789 0.402 1.000 0.545 CA 1.244 12 residues pruned to eliminate duplicates Z: 11 18.161 1.838 1.059 0.895 1.000 0.800 CB 1.088 11 residues pruned to eliminate duplicates Z: 16 27.138 1.927 0.801 0.880 1.000 0.933 CA 1.463 16 residues pruned to eliminate duplicates Z: 16 28.038 1.829 1.309 0.937 1.000 0.933 CB 1.193 16 residues pruned to eliminate duplicates Z: 9 7.981 1.613 0.663 0.657 1.000 0.750 CB 0.909 Z: 20 12.864 1.703 0.578 0.449 0.895 0.526 CA 1.294 20 residues pruned to eliminate duplicates Z: 18 21.398 1.748 0.766 0.917 1.000 0.824 CB 1.186 24 residues pruned to eliminate duplicates Z: 13 7.181 1.614 0.307 0.625 0.833 0.583 CB 1.048 13 residues pruned to eliminate duplicates Z: 16 21.569 1.839 0.697 0.926 1.000 1.000 CB 1.252 16 residues pruned to eliminate duplicates Z: 43 28.011 1.889 0.710 0.548 0.976 0.619 CB 1.307 43 residues pruned to eliminate duplicates Z: 12 5.281 1.455 0.072 0.619 0.818 0.545 CB 1.115 Z: 9 4.714 1.605 0.102 0.438 0.875 0.500 CB 1.148 9 residues pruned to eliminate duplicates Z: 8 4.324 1.593 0.589 0.435 0.714 0.429 CA 0.967 Z: 13 22.732 1.801 0.864 0.920 1.000 0.250 CA 1.377 13 residues pruned to eliminate duplicates Z: 14 16.705 1.896 0.720 0.852 0.923 0.615 CB 1.139 14 residues pruned to eliminate duplicates Z: 16 24.002 1.838 1.010 0.843 1.000 0.667 CA 1.249 16 residues pruned to eliminate duplicates Z: 12 12.931 1.706 0.560 0.900 1.000 0.727 CA 1.047 12 residues pruned to eliminate duplicates Z: 11 16.082 1.719 0.937 0.853 1.000 0.400 CB 1.129 11 residues pruned to eliminate duplicates Z: 26 13.555 1.723 0.587 0.428 0.840 0.600 CB 1.272 26 residues pruned to eliminate duplicates Z: 14 14.517 1.772 0.631 0.905 0.923 0.385 CB 1.074 14 residues pruned to eliminate duplicates Z: 12 11.370 1.726 0.763 0.570 0.818 0.727 N 1.287 12 residues pruned to eliminate duplicates Z: 8 3.813 1.351 0.659 0.374 0.714 0.571 CB 1.031 Z: 9 2.532 1.497 0.180 0.339 0.875 0.625 CB 0.690 Z: 10 3.183 1.391 0.287 0.211 0.778 0.444 CA 1.071 Z: 13 13.451 1.801 0.787 0.705 0.833 0.667 CB 1.202 13 residues pruned to eliminate duplicates Z: 10 14.244 1.812 0.350 0.868 1.000 0.778 CB 1.418 10 residues pruned to eliminate duplicates Z: 10 7.904 1.672 0.778 0.440 0.778 0.556 CB 1.212 10 residues pruned to eliminate duplicates Z: 7 4.945 1.538 0.093 0.704 0.833 0.667 N 1.198 8 residues pruned to eliminate duplicates Z: 8 13.058 1.810 0.634 0.827 1.000 0.857 CB 1.258 Z: 16 14.874 1.767 0.404 0.813 0.933 0.800 CB 1.263 15 residues pruned to eliminate duplicates Z: 10 8.029 1.653 0.591 0.551 0.889 0.556 CB 1.090 10 residues pruned to eliminate duplicates Z: 10 12.694 1.614 1.144 0.880 1.000 0.222 CA 0.886 9 residues pruned to eliminate duplicates Z: 12 15.932 1.778 1.009 0.912 1.000 0.636 CB 0.952 13 residues pruned to eliminate duplicates Z: 11 2.618 1.402 0.357 0.257 0.600 0.400 CB 0.959 Z: 11 7.157 1.534 0.658 0.466 0.700 0.500 C 1.317 11 residues pruned to eliminate duplicates Z: 7 2.992 1.542 -0.321 0.607 0.833 0.667 CB 1.265 7 residues pruned to eliminate duplicates Z: 15 10.627 1.755 0.398 0.439 1.000 0.571 CB 1.233 15 residues pruned to eliminate duplicates Z: 15 12.034 1.651 0.632 0.515 0.929 0.571 N 1.266 15 residues pruned to eliminate duplicates Z: 8 3.892 1.554 -0.249 0.662 0.857 0.714 O 1.264 8 residues pruned to eliminate duplicates Z: 16 16.106 1.753 0.932 0.584 0.933 0.667 CA 1.214 24 residues pruned to eliminate duplicates Z: 8 2.839 1.469 0.293 0.297 0.714 0.571 CB 0.992 8 residues pruned to eliminate duplicates Z: 6 9.178 1.677 0.451 0.810 1.000 0.600 CB 1.288 Z: 27 21.779 1.744 0.622 0.717 0.923 0.808 CA 1.344 27 residues pruned to eliminate duplicates Z: 9 5.623 1.712 0.209 0.424 0.875 0.625 CA 1.189 Z: 13 11.236 1.531 0.859 0.876 1.000 0.833 CB 0.828 13 residues pruned to eliminate duplicates Z: 7 6.081 1.665 0.007 0.848 1.000 0.833 CB 1.099 Z: 18 12.642 1.690 0.392 0.694 0.941 0.882 CB 1.159 20 residues pruned to eliminate duplicates Z: 21 21.631 1.784 0.788 0.877 1.000 0.800 CA 1.101 20 residues pruned to eliminate duplicates Z: 16 10.660 1.612 0.473 0.602 0.867 0.600 CB 1.214 16 residues pruned to eliminate duplicates Z: 8 6.456 1.581 0.526 0.483 0.857 0.714 CB 1.201 Z: 9 13.204 1.700 1.119 0.633 1.000 0.625 CA 1.144 13 residues pruned to eliminate duplicates Z: 8 4.659 1.577 0.150 0.653 0.714 0.571 CB 1.179 Z: 10 8.495 1.738 0.411 0.469 0.889 0.556 CA 1.341 10 residues pruned to eliminate duplicates Z: 15 9.945 1.580 0.596 0.819 0.857 0.643 CB 0.932 6 residues pruned to eliminate duplicates Z: 16 14.438 1.733 0.580 0.887 0.933 0.667 CB 1.051 16 residues pruned to eliminate duplicates Z: 8 8.128 1.694 0.456 0.708 1.000 0.571 CB 1.031 8 residues pruned to eliminate duplicates Z: 30 25.308 1.825 0.681 0.605 1.000 0.793 CA 1.387 30 residues pruned to eliminate duplicates Z: 11 5.256 1.579 -0.068 0.661 0.800 0.700 C 1.217 Z: 15 18.914 1.844 0.885 0.867 0.929 0.429 CB 1.145 15 residues pruned to eliminate duplicates Z: 13 11.340 1.770 0.734 0.428 1.000 0.750 CB 1.149 13 residues pruned to eliminate duplicates Z: 17 22.565 1.748 1.042 0.908 1.000 0.750 CB 1.122 17 residues pruned to eliminate duplicates Z: 12 14.110 1.786 0.585 0.883 0.909 0.818 CA 1.196 12 residues pruned to eliminate duplicates Z: 15 29.267 1.867 1.361 0.932 1.000 0.929 CB 1.239 15 residues pruned to eliminate duplicates Z: 22 12.056 1.753 0.559 0.593 0.905 0.524 CB 0.973 22 residues pruned to eliminate duplicates Z: 25 26.034 1.962 0.682 0.650 1.000 0.708 CB 1.400 25 residues pruned to eliminate duplicates Z: 6 2.111 1.382 0.345 0.299 0.600 0.400 O 1.060 Z: 21 18.346 1.862 0.742 0.509 0.900 0.750 CA 1.393 22 residues pruned to eliminate duplicates Z: 12 12.458 1.729 0.621 0.865 1.000 0.909 CA 0.982 12 residues pruned to eliminate duplicates Z: 25 20.370 1.720 0.677 0.819 0.875 0.542 CB 1.249 30 residues pruned to eliminate duplicates Z: 9 8.126 1.508 0.677 0.858 1.000 0.625 CB 0.837 Z: 16 13.710 1.869 0.324 0.838 0.933 0.867 CB 1.145 16 residues pruned to eliminate duplicates Z: 15 17.282 1.780 0.906 0.852 1.000 0.571 CB 1.007 12 residues pruned to eliminate duplicates Z: 13 16.485 1.872 0.564 0.937 1.000 0.750 CB 1.131 13 residues pruned to eliminate duplicates Z: 12 16.561 1.806 0.594 0.888 1.000 0.182 CA 1.250 12 residues pruned to eliminate duplicates Z: 7 3.302 1.681 0.749 0.572 0.667 0.500 CB 0.642 Z: 15 6.995 1.573 0.579 0.351 0.857 0.500 CB 1.032 15 residues pruned to eliminate duplicates Z: 21 12.121 1.538 0.672 0.838 0.900 0.400 CB 0.875 15 residues pruned to eliminate duplicates Z: 32 21.718 1.746 0.611 0.616 0.935 0.774 CB 1.328 32 residues pruned to eliminate duplicates Z: 7 5.589 1.689 0.184 0.677 0.833 0.667 CB 1.163 9 residues pruned to eliminate duplicates Z: 12 8.197 1.474 0.327 0.808 1.000 0.636 CB 0.966 12 residues pruned to eliminate duplicates Z: 17 19.604 1.909 0.677 0.809 1.000 0.625 CB 1.169 17 residues pruned to eliminate duplicates Z: 24 15.394 1.794 0.668 0.478 0.957 0.652 CB 1.147 23 residues pruned to eliminate duplicates Z: 14 20.599 1.845 0.754 0.936 1.000 0.923 CB 1.230 14 residues pruned to eliminate duplicates Z: 7 6.344 1.575 0.710 0.581 1.000 0.500 N 0.889 7 residues pruned to eliminate duplicates Z: 13 8.192 1.508 0.814 0.848 0.833 0.667 CB 0.770 13 residues pruned to eliminate duplicates Z: 10 14.605 1.796 0.755 0.888 1.000 0.778 CA 1.112 11 residues pruned to eliminate duplicates Z: 12 13.089 1.893 0.181 0.923 1.000 1.000 CA 1.241 12 residues pruned to eliminate duplicates Z: 16 18.120 1.788 0.934 0.896 1.000 0.600 CB 0.969 17 residues pruned to eliminate duplicates Z: 16 5.297 1.504 0.571 0.238 0.733 0.400 CB 1.070 Z: 35 25.216 1.757 0.833 0.632 0.912 0.765 CB 1.301 34 residues pruned to eliminate duplicates Z: 28 23.580 1.866 0.713 0.593 0.926 0.630 CB 1.403 28 residues pruned to eliminate duplicates Z: 8 5.887 1.534 0.380 0.640 0.857 0.429 CB 1.076 8 residues pruned to eliminate duplicates Z: 12 20.141 1.911 0.713 0.909 1.000 0.727 CA 1.317 12 residues pruned to eliminate duplicates Z: 7 6.442 1.731 0.326 0.824 1.000 0.833 CB 0.865 7 residues pruned to eliminate duplicates Z: 6 3.720 1.582 0.644 0.572 0.600 0.600 CB 0.994 6 residues pruned to eliminate duplicates Z: 12 10.332 1.696 0.503 0.580 1.000 0.727 CB 1.131 15 residues pruned to eliminate duplicates Z: 7 10.024 1.671 0.681 0.695 1.000 1.000 CA 1.219 6 residues pruned to eliminate duplicates Z: 8 9.324 1.574 0.794 0.846 1.000 0.714 CA 0.927 7 residues pruned to eliminate duplicates Z: 12 10.023 1.662 0.564 0.853 0.909 0.727 CA 0.946 11 residues pruned to eliminate duplicates Z: 23 16.673 1.671 0.557 0.858 1.000 0.818 CB 1.006 16 residues pruned to eliminate duplicates Z: 6 2.795 1.697 -0.083 0.434 0.800 0.400 CB 1.074 Z: 7 7.103 1.478 0.621 0.839 1.000 0.667 CB 0.904 7 residues pruned to eliminate duplicates Z: 15 18.030 1.873 0.710 0.800 1.000 0.571 CB 1.157 15 residues pruned to eliminate duplicates Z: 12 14.962 1.720 0.734 0.910 1.000 0.909 CA 1.073 10 residues pruned to eliminate duplicates Z: 9 5.124 1.300 0.751 0.825 0.875 0.500 CB 0.687 9 residues pruned to eliminate duplicates Z: 11 9.539 1.673 0.608 0.482 0.900 0.700 CB 1.269 11 residues pruned to eliminate duplicates Z: 6 3.884 1.642 -0.354 0.654 1.000 0.800 N 1.421 6 residues pruned to eliminate duplicates Z: 12 8.106 1.701 0.591 0.382 0.909 0.455 CA 1.127 13 residues pruned to eliminate duplicates Z: 6 2.671 1.070 1.007 0.296 1.000 0.400 O 0.699 Z: 12 9.981 1.559 0.660 0.620 0.909 0.545 N 1.142 10 residues pruned to eliminate duplicates Z: 25 29.835 1.972 0.935 0.749 1.000 0.750 CA 1.279 25 residues pruned to eliminate duplicates Z: 7 2.153 1.399 0.217 0.382 0.667 0.333 O 0.878 Z: 9 6.351 1.562 0.466 0.602 0.750 0.750 CB 1.186 9 residues pruned to eliminate duplicates Z: 17 11.245 1.645 0.715 0.617 0.938 0.812 CA 0.951 16 residues pruned to eliminate duplicates Z: 11 10.246 1.688 0.486 0.612 1.000 0.800 CB 1.161 3 residues pruned to eliminate duplicates Z: 15 21.605 1.824 0.746 0.903 1.000 0.929 CB 1.292 15 residues pruned to eliminate duplicates 6 1.053 1.086 0.067 0.296 0.800 0.600 C 0.638 ? Z: 6 11.862 1.914 0.974 0.476 1.000 0.800 CA 1.438 6 residues pruned to eliminate duplicates Z: 33 23.399 1.762 0.712 0.671 0.938 0.531 CB 1.249 33 residues pruned to eliminate duplicates 8 1.688 1.308 0.151 0.211 0.714 0.429 C 0.834 ? Z: 17 10.215 1.680 0.601 0.422 0.875 0.500 CA 1.177 17 residues pruned to eliminate duplicates Z: 8 7.202 1.665 0.636 0.476 0.857 0.571 CA 1.193 8 residues pruned to eliminate duplicates Z: 11 6.852 1.579 0.351 0.660 0.700 0.700 CB 1.250 11 residues pruned to eliminate duplicates Z: 8 5.885 1.523 0.512 0.581 0.857 0.714 CA 1.042 Z: 9 9.220 1.567 0.555 0.562 1.000 0.625 CA 1.259 9 residues pruned to eliminate duplicates Z: 17 23.710 1.763 1.034 0.928 1.000 0.812 CB 1.158 17 residues pruned to eliminate duplicates Z: 25 16.761 1.845 0.418 0.575 0.958 0.667 CB 1.269 25 residues pruned to eliminate duplicates Z: 14 15.409 1.728 0.662 0.909 1.000 0.923 CB 1.056 14 residues pruned to eliminate duplicates Z: 9 6.027 1.648 0.555 0.454 0.750 0.625 CB 1.162 9 residues pruned to eliminate duplicates Z: 12 12.569 1.789 0.540 0.594 1.000 0.818 CB 1.258 11 residues pruned to eliminate duplicates Z: 7 7.107 1.464 0.732 0.591 1.000 0.667 CB 1.050 7 residues pruned to eliminate duplicates Z: 12 10.432 1.597 1.086 0.502 0.818 0.455 CB 1.152 10 residues pruned to eliminate duplicates Z: 10 3.812 1.364 1.061 0.499 0.444 0.222 C 1.018 10 residues pruned to eliminate duplicates Z: 12 5.802 1.606 0.153 0.372 0.818 0.636 CB 1.324 12 residues pruned to eliminate duplicates Z: 18 17.119 1.867 0.632 0.619 0.941 0.706 CA 1.293 18 residues pruned to eliminate duplicates Z: 8 12.589 1.822 0.863 0.531 1.000 0.714 CB 1.360 8 residues pruned to eliminate duplicates Z: 10 6.752 1.539 0.546 0.440 0.778 0.556 CB 1.293 10 residues pruned to eliminate duplicates Z: 25 19.829 1.727 0.556 0.893 0.958 0.958 CA 1.128 25 residues pruned to eliminate duplicates Z: 10 6.530 1.595 0.607 0.420 0.778 0.556 CB 1.187 8 residues pruned to eliminate duplicates Z: 6 2.555 1.657 0.577 0.439 0.600 0.600 CB 0.776 Z: 14 20.946 1.780 0.753 0.924 1.000 0.538 CB 1.308 14 residues pruned to eliminate duplicates Z: 9 4.467 1.571 0.219 0.783 0.875 0.500 CB 0.735 9 residues pruned to eliminate duplicates Z: 18 23.470 1.899 0.649 0.893 0.941 0.824 CB 1.386 18 residues pruned to eliminate duplicates Z: 15 12.038 1.717 0.499 0.483 0.929 0.500 CA 1.370 16 residues pruned to eliminate duplicates Z: 15 11.294 1.578 0.707 0.577 1.000 0.857 CB 1.040 11 residues pruned to eliminate duplicates Z: 6 4.788 1.554 0.635 0.494 1.000 0.600 CB 0.849 6 residues pruned to eliminate duplicates Z: 18 17.043 1.714 0.771 0.880 0.941 0.706 CB 1.048 18 residues pruned to eliminate duplicates Z: 14 13.058 1.611 0.821 0.841 0.846 0.692 CB 1.088 13 residues pruned to eliminate duplicates Z: 17 16.102 1.616 0.663 0.836 1.000 0.562 CB 1.121 17 residues pruned to eliminate duplicates Z: 8 3.280 1.558 -0.052 0.584 0.857 0.714 CB 0.903 8 residues pruned to eliminate duplicates Z: 7 2.418 1.288 0.138 0.307 0.833 0.167 CB 1.002 7 residues pruned to eliminate duplicates Z: 13 10.273 1.647 0.476 0.561 0.917 0.583 CB 1.254 12 residues pruned to eliminate duplicates Z: 12 14.254 1.699 0.713 0.887 1.000 0.909 CA 1.065 12 residues pruned to eliminate duplicates Z: 23 9.258 1.532 0.432 0.476 0.955 0.773 CB 0.966 22 residues pruned to eliminate duplicates Z: 9 3.139 1.453 0.062 0.284 0.750 0.375 N 1.222 8 residues pruned to eliminate duplicates Z: 13 21.131 1.792 0.900 0.941 1.000 0.833 CA 1.244 13 residues pruned to eliminate duplicates Z: 18 9.250 1.508 0.568 0.810 0.941 0.588 CB 0.770 18 residues pruned to eliminate duplicates Z: 8 2.564 1.411 0.152 0.244 0.857 0.714 CB 0.934 Z: 12 15.414 1.768 0.375 0.890 1.000 1.000 CA 1.376 12 residues pruned to eliminate duplicates Z: 7 5.861 1.632 0.410 0.778 0.833 0.667 CB 0.976 7 residues pruned to eliminate duplicates Z: 13 11.139 1.511 1.171 0.844 0.917 0.833 CB 0.796 13 residues pruned to eliminate duplicates Z: 11 14.006 1.687 0.921 0.887 1.000 0.800 CB 0.986 11 residues pruned to eliminate duplicates Z: 7 6.560 1.428 0.841 0.655 0.833 0.500 CB 1.059 7 residues pruned to eliminate duplicates Z: 8 7.585 1.445 0.572 0.846 1.000 0.714 CA 0.938 6 residues pruned to eliminate duplicates Z: 25 18.548 1.853 0.519 0.509 0.958 0.583 CB 1.391 25 residues pruned to eliminate duplicates Z: 11 13.848 1.837 0.360 0.919 1.000 0.800 CB 1.235 11 residues pruned to eliminate duplicates Z: 38 20.649 1.809 0.631 0.527 0.946 0.703 CB 1.184 38 residues pruned to eliminate duplicates Z: 8 7.033 1.606 0.378 0.541 0.857 0.571 CA 1.346 8 residues pruned to eliminate duplicates Z: 13 8.559 1.623 0.579 0.431 0.917 0.583 CB 1.130 13 residues pruned to eliminate duplicates Z: 8 11.713 1.654 0.640 0.843 1.000 0.714 CA 1.215 8 residues pruned to eliminate duplicates Z: 20 14.702 1.685 0.962 0.521 0.842 0.632 CA 1.187 22 residues pruned to eliminate duplicates 7 1.321 1.418 0.255 0.170 0.500 0.333 CB 0.905 ? Z: 6 3.881 1.610 0.000 0.678 0.800 0.800 CB 1.143 Z: 8 11.024 1.848 0.492 0.755 1.000 1.000 CB 1.204 8 residues pruned to eliminate duplicates Z: 7 3.387 1.304 0.578 0.231 0.833 0.500 CB 1.103 Z: 31 23.344 1.835 0.860 0.516 0.967 0.733 CA 1.271 31 residues pruned to eliminate duplicates Z: 8 8.198 1.783 0.625 0.511 1.000 0.571 CB 1.058 8 residues pruned to eliminate duplicates Z: 16 23.643 1.791 1.174 0.896 0.933 0.867 CB 1.204 16 residues pruned to eliminate duplicates Z: 6 3.637 1.240 0.640 0.454 1.000 0.600 CB 0.839 Z: 10 10.275 1.604 0.882 0.527 0.889 0.778 O 1.242 10 residues pruned to eliminate duplicates Z: 18 14.821 1.844 0.733 0.537 0.824 0.588 CB 1.317 24 residues pruned to eliminate duplicates Z: 7 3.030 1.548 0.330 0.415 0.667 0.667 CB 0.985 Z: 12 11.735 1.652 0.662 0.823 1.000 0.818 CB 0.974 12 residues pruned to eliminate duplicates Z: 6 6.456 1.560 0.673 0.601 0.800 0.800 N 1.255 6 1.333 1.500 -0.238 0.292 0.600 0.600 CB 1.097 ? Z: 15 7.253 1.536 0.669 0.387 0.786 0.500 CB 1.085 15 residues pruned to eliminate duplicates Z: 24 12.221 1.576 0.644 0.509 0.870 0.652 CA 1.121 24 residues pruned to eliminate duplicates Z: 7 3.711 1.514 0.535 0.436 0.667 0.333 O 1.045 Z: 14 8.872 1.655 0.304 0.480 0.923 0.462 CB 1.260 14 residues pruned to eliminate duplicates 6 1.403 1.220 0.409 0.398 0.800 0.400 CB 0.508 ? Z: 21 15.728 1.634 0.647 0.820 0.900 0.700 CB 1.100 21 residues pruned to eliminate duplicates Z: 11 8.573 1.605 0.419 0.602 0.900 0.600 CB 1.201 8 residues pruned to eliminate duplicates Z: 7 8.695 1.851 0.367 0.731 0.833 0.833 CA 1.367 7 residues pruned to eliminate duplicates Z: 9 6.252 1.311 0.890 0.718 0.875 0.500 CB 0.837 7 residues pruned to eliminate duplicates Z: 13 9.651 1.723 0.472 0.434 0.917 0.667 CA 1.283 13 residues pruned to eliminate duplicates Z: 10 4.642 1.569 0.152 0.385 0.889 0.556 CB 1.088 10 residues pruned to eliminate duplicates Z: 41 23.959 1.835 0.838 0.636 0.925 0.625 CB 1.068 76 residues pruned to eliminate duplicates Z: 6 8.101 1.629 0.738 0.557 1.000 0.800 CB 1.211 6 residues pruned to eliminate duplicates Z: 7 8.151 1.638 0.402 0.706 1.000 0.833 O 1.201 Z: 8 3.925 1.461 0.627 0.214 0.857 0.429 CB 1.020 Z: 6 3.088 1.108 0.877 0.749 1.000 0.800 C 0.532 Z: 7 7.692 1.667 0.657 0.666 0.833 0.667 N 1.170 Z: 23 18.982 1.822 0.494 0.656 0.955 0.682 CB 1.347 23 residues pruned to eliminate duplicates Z: 13 10.631 1.832 0.697 0.355 0.917 0.583 CA 1.259 13 residues pruned to eliminate duplicates Z: 31 22.277 1.746 0.893 0.579 0.900 0.733 CB 1.267 68 residues pruned to eliminate duplicates Z: 11 15.808 1.929 0.559 0.876 1.000 1.000 CB 1.208 11 residues pruned to eliminate duplicates Z: 16 10.381 1.489 0.505 0.552 1.000 0.400 CB 1.136 16 residues pruned to eliminate duplicates Z: 15 6.661 1.489 0.509 0.489 0.929 0.643 CB 0.862 15 residues pruned to eliminate duplicates Z: 16 12.175 1.721 0.735 0.503 0.800 0.667 CB 1.313 16 residues pruned to eliminate duplicates Z: 7 5.715 1.680 0.581 0.429 1.000 0.667 CB 0.946 7 residues pruned to eliminate duplicates Z: 8 12.767 1.833 0.816 0.760 1.000 0.714 CB 1.150 8 residues pruned to eliminate duplicates 6 1.687 1.347 0.042 0.485 0.800 0.600 CB 0.683 ? Z: 6 4.124 1.589 0.445 0.558 0.600 0.600 O 1.265 Z: 15 25.308 1.880 1.083 0.926 1.000 0.643 CA 1.211 15 residues pruned to eliminate duplicates Z: 12 7.205 1.458 0.384 0.847 1.000 0.636 CB 0.799 11 residues pruned to eliminate duplicates Z: 9 10.597 1.696 0.753 0.607 0.875 0.750 O 1.300 9 residues pruned to eliminate duplicates 6 0.946 1.207 0.750 0.247 0.400 0.400 C 0.670 ? Z: 10 4.890 1.597 0.371 0.247 1.000 0.444 CB 0.996 10 residues pruned to eliminate duplicates Z: 6 2.881 1.431 0.367 0.492 0.800 0.800 C 0.830 Z: 10 17.242 1.770 1.143 0.477 1.000 0.556 CB 1.551 10 residues pruned to eliminate duplicates Z: 8 9.757 1.681 0.732 0.659 0.857 0.714 CA 1.275 6 0.787 1.478 0.117 0.134 0.800 0.200 CB 0.420 ? Z: 14 10.697 1.612 0.716 0.595 0.846 0.692 CB 1.158 14 residues pruned to eliminate duplicates Z: 10 9.280 1.730 0.208 0.815 0.889 0.778 CB 1.266 Z: 15 6.626 1.674 0.577 0.306 0.714 0.429 CB 1.165 15 residues pruned to eliminate duplicates Z: 6 4.136 1.559 0.389 0.796 0.800 0.600 CB 0.824 6 residues pruned to eliminate duplicates Z: 7 6.453 1.697 0.193 0.806 1.000 0.833 CB 0.997 7 residues pruned to eliminate duplicates Z: 6 2.366 1.223 0.361 0.342 0.800 0.400 CB 0.944 Z: 11 14.595 1.900 1.122 0.898 0.900 0.600 CB 0.910 11 residues pruned to eliminate duplicates Z: 13 9.587 1.745 0.745 0.499 0.833 0.667 CA 1.092 13 residues pruned to eliminate duplicates Z: 12 10.627 1.746 0.478 0.795 0.909 0.818 CB 1.055 12 residues pruned to eliminate duplicates Z: 14 11.533 1.609 0.835 0.541 0.846 0.769 CA 1.231 14 residues pruned to eliminate duplicates Z: 7 6.355 1.580 0.475 0.575 0.833 0.500 O 1.243 Z: 15 9.585 1.486 0.484 0.438 1.000 0.571 N 1.238 10 residues pruned to eliminate duplicates Z: 7 5.176 1.566 0.358 0.787 0.833 0.667 CA 0.927 7 residues pruned to eliminate duplicates Z: 16 22.492 1.829 0.854 0.916 1.000 0.800 CB 1.210 16 residues pruned to eliminate duplicates Z: 8 6.784 1.427 0.461 0.888 1.000 1.000 CA 0.886 7 residues pruned to eliminate duplicates Z: 24 16.347 1.735 0.660 0.729 1.000 0.913 CA 0.963 24 residues pruned to eliminate duplicates Z: 12 9.206 1.725 0.616 0.727 1.000 0.636 CB 0.811 12 residues pruned to eliminate duplicates Z: 6 4.087 1.398 0.651 0.452 0.800 0.400 CB 1.040 Z: 7 7.455 1.649 0.627 0.516 1.000 0.667 CB 1.117 17 residues pruned to eliminate duplicates Z: 26 19.050 1.795 0.740 0.560 0.920 0.600 CB 1.251 26 residues pruned to eliminate duplicates Z: 22 15.895 1.864 0.666 0.576 0.857 0.667 CB 1.211 24 residues pruned to eliminate duplicates Z: 19 11.176 1.700 0.829 0.467 0.778 0.667 CA 1.126 Z: 6 6.678 1.358 0.519 0.841 1.000 1.000 CA 1.080 7 residues pruned to eliminate duplicates Z: 12 7.481 1.562 0.293 0.562 1.000 0.545 CB 1.052 10 residues pruned to eliminate duplicates 6 1.323 1.262 0.656 0.295 0.400 0.400 CB 0.890 ? Z: 11 9.545 1.470 0.798 0.551 0.900 0.700 CA 1.207 11 residues pruned to eliminate duplicates Z: 15 13.980 1.768 0.649 0.556 0.929 0.571 CA 1.307 15 residues pruned to eliminate duplicates Z: 11 3.704 1.254 0.290 0.319 0.800 0.400 C 1.105 Z: 7 7.156 1.864 0.523 0.329 1.000 0.500 CA 1.241 7 residues pruned to eliminate duplicates Z: 8 5.149 1.561 0.594 0.699 0.857 0.714 CB 0.761 8 residues pruned to eliminate duplicates Z: 9 9.473 1.682 0.557 0.654 1.000 0.750 CA 1.108 9 residues pruned to eliminate duplicates Z: 18 17.531 1.751 0.956 0.534 0.941 0.824 CA 1.275 18 residues pruned to eliminate duplicates 9 1.693 1.500 0.209 0.186 0.500 0.250 N 0.962 ? Z: 8 5.445 1.412 0.620 0.865 0.857 0.714 CB 0.769 8 residues pruned to eliminate duplicates Z: 13 17.650 1.719 0.813 0.829 1.000 0.750 CB 1.230 13 residues pruned to eliminate duplicates 6 1.227 1.269 0.504 0.312 0.600 0.600 CB 0.590 ? 526 residues left after pruning, divided into chains as follows: A: 9 B: 57 C: 8 D: 7 E: 27 F: 27 G: 6 H: 12 I: 8 J: 15 K: 8 L: 10 M: 53 N: 9 O: 13 P: 29 Q: 9 R: 24 S: 41 T: 9 U: 74 V: 27 W: 8 X: 26 Y: 10 CC for partial structure against native data = 35.36 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.401, Connect. = 0.695 for dens.mod. cycle 1 = 0.300, Contrast = 0.461, Connect. = 0.721 for dens.mod. cycle 2 = 0.300, Contrast = 0.543, Connect. = 0.750 for dens.mod. cycle 3 = 0.300, Contrast = 0.550, Connect. = 0.751 for dens.mod. cycle 4 = 0.300, Contrast = 0.559, Connect. = 0.754 for dens.mod. cycle 5 = 0.300, Contrast = 0.563, Connect. = 0.756 for dens.mod. cycle 6 = 0.300, Contrast = 0.568, Connect. = 0.758 for dens.mod. cycle 7 = 0.300, Contrast = 0.571, Connect. = 0.759 for dens.mod. cycle 8 = 0.300, Contrast = 0.574, Connect. = 0.760 for dens.mod. cycle 9 = 0.300, Contrast = 0.575, Connect. = 0.761 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2536 peaks > 0.5 sigma used to seed fragment search Space for about 763 unique residues taking solvent into account 625 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 23.791 2.066 0.620 0.896 1.000 0.818 CA 1.535 B: 20 28.837 1.961 0.864 0.865 0.947 0.789 CA 1.399 C: 16 20.534 1.950 0.469 0.861 0.933 0.800 CA 1.457 16 residues pruned to eliminate duplicates D: 11 15.672 2.064 0.208 0.881 1.000 0.800 CA 1.439 11 residues pruned to eliminate duplicates E: 49 36.298 2.062 0.591 0.577 0.979 0.729 CB 1.515 F: 18 18.258 1.853 0.387 0.865 1.000 0.824 CA 1.263 18 residues pruned to eliminate duplicates G: 10 13.815 1.687 0.621 0.826 1.000 0.889 CB 1.270 H: 39 37.496 1.931 0.855 0.859 0.947 0.763 CA 1.319 9 residues pruned to eliminate duplicates I: 12 16.110 1.944 0.373 0.896 1.000 0.818 CA 1.304 12 residues pruned to eliminate duplicates J: 14 19.566 1.863 0.880 0.918 0.923 0.846 CA 1.184 14 residues pruned to eliminate duplicates K: 39 39.768 1.909 1.046 0.895 0.921 0.632 CB 1.285 39 residues pruned to eliminate duplicates L: 52 37.000 1.933 0.515 0.862 0.961 0.824 CA 1.352 50 residues pruned to eliminate duplicates M: 28 25.019 1.912 0.757 0.816 0.815 0.704 CA 1.337 28 residues pruned to eliminate duplicates N: 13 15.910 1.879 0.617 0.908 1.000 1.000 CA 1.074 13 residues pruned to eliminate duplicates O: 11 14.627 1.699 0.553 0.792 1.000 0.700 CB 1.356 10 residues pruned to eliminate duplicates P: 17 20.921 1.890 0.603 0.844 0.938 0.625 CA 1.370 17 residues pruned to eliminate duplicates Q: 36 36.068 1.937 0.738 0.874 0.971 0.743 CA 1.357 38 residues pruned to eliminate duplicates R: 12 14.252 1.871 0.390 0.880 1.000 0.909 CA 1.198 S: 33 27.526 2.021 0.786 0.625 0.938 0.562 CB 1.278 33 residues pruned to eliminate duplicates T: 13 17.713 1.873 0.617 0.898 1.000 0.917 CA 1.207 13 residues pruned to eliminate duplicates U: 19 19.571 1.862 0.617 0.840 0.944 0.722 CB 1.210 V: 11 9.453 1.672 0.884 0.429 0.800 0.500 CA 1.277 W: 11 20.714 2.034 0.876 0.821 0.900 0.700 CB 1.444 12 residues pruned to eliminate duplicates X: 11 10.318 1.873 0.347 0.565 0.900 0.400 CB 1.349 Y: 14 19.478 1.843 0.471 0.870 1.000 0.769 CB 1.455 14 residues pruned to eliminate duplicates Z: 27 13.884 1.684 0.427 0.537 0.885 0.538 CB 1.236 Z: 7 4.532 1.657 0.336 0.298 0.833 0.500 CB 1.258 Z: 11 16.234 1.683 0.553 0.904 1.000 0.900 CB 1.399 11 residues pruned to eliminate duplicates Z: 17 31.423 2.006 1.032 0.923 1.000 0.625 CB 1.355 17 residues pruned to eliminate duplicates Z: 9 6.064 1.387 0.297 0.801 1.000 0.500 CB 0.916 Z: 16 21.795 1.828 1.186 0.846 1.000 0.533 CB 1.046 11 residues pruned to eliminate duplicates Z: 28 26.694 1.818 0.678 0.863 0.926 0.704 CA 1.335 28 residues pruned to eliminate duplicates Z: 17 17.675 2.015 0.375 0.848 1.000 0.688 CB 1.183 Z: 31 32.230 1.958 0.754 0.720 1.000 0.667 CA 1.405 31 residues pruned to eliminate duplicates Z: 17 24.397 1.945 0.763 0.864 0.875 0.688 CA 1.491 17 residues pruned to eliminate duplicates Z: 12 18.492 2.041 0.235 0.921 1.000 0.909 CA 1.557 12 residues pruned to eliminate duplicates Z: 16 32.521 2.005 1.188 0.933 1.000 0.600 CA 1.336 16 residues pruned to eliminate duplicates Z: 12 11.792 1.897 0.473 0.484 1.000 0.727 CB 1.293 Z: 17 23.805 2.087 0.635 0.839 0.938 0.750 CB 1.389 17 residues pruned to eliminate duplicates Z: 14 20.245 1.844 1.022 0.864 0.923 0.846 CA 1.196 14 residues pruned to eliminate duplicates Z: 13 20.254 1.929 0.517 0.837 1.000 0.500 CA 1.494 13 residues pruned to eliminate duplicates Z: 15 24.160 1.985 0.619 0.896 0.929 0.714 CB 1.549 15 residues pruned to eliminate duplicates Z: 9 6.283 1.797 0.915 0.325 0.625 0.375 CA 1.252 Z: 9 10.861 1.846 0.794 0.545 1.000 0.750 CB 1.110 11 residues pruned to eliminate duplicates Z: 14 11.568 1.633 0.792 0.430 0.846 0.692 CB 1.393 7 residues pruned to eliminate duplicates Z: 17 21.973 1.841 0.550 0.901 1.000 0.812 CB 1.374 17 residues pruned to eliminate duplicates Z: 37 35.971 1.973 0.663 0.871 0.972 0.611 CB 1.371 37 residues pruned to eliminate duplicates Z: 9 12.467 1.701 0.968 0.714 0.875 0.875 N 1.240 Z: 12 17.182 2.001 0.601 0.920 1.000 0.909 CA 1.139 12 residues pruned to eliminate duplicates Z: 8 4.882 1.750 0.575 0.343 0.714 0.714 CA 1.111 8 residues pruned to eliminate duplicates Z: 9 9.458 1.856 0.702 0.650 0.875 0.750 N 1.051 Z: 13 23.744 1.853 0.778 0.915 1.000 0.667 CA 1.470 13 residues pruned to eliminate duplicates Z: 18 21.458 1.937 0.626 0.845 1.000 0.765 CB 1.228 18 residues pruned to eliminate duplicates Z: 17 20.697 1.932 0.628 0.823 0.875 0.688 CB 1.421 9 residues pruned to eliminate duplicates Z: 37 39.892 1.912 1.003 0.884 0.889 0.583 CB 1.411 37 residues pruned to eliminate duplicates Z: 18 14.002 1.863 0.505 0.423 1.000 0.647 CA 1.313 18 residues pruned to eliminate duplicates Z: 16 24.948 1.875 0.827 0.946 1.000 0.933 CB 1.300 16 residues pruned to eliminate duplicates Z: 16 26.419 2.038 0.847 0.933 1.000 0.867 CA 1.265 16 residues pruned to eliminate duplicates Z: 9 11.300 1.833 0.804 0.552 0.875 0.625 CA 1.313 9 residues pruned to eliminate duplicates Z: 25 24.042 2.075 0.648 0.629 0.875 0.667 CB 1.452 27 residues pruned to eliminate duplicates Z: 15 12.377 1.877 0.473 0.540 0.929 0.786 CA 1.239 15 residues pruned to eliminate duplicates Z: 15 8.535 1.682 0.777 0.364 0.857 0.429 CB 1.030 Z: 13 15.479 1.931 0.685 0.416 0.917 0.417 CA 1.635 12 residues pruned to eliminate duplicates Z: 23 14.843 1.726 0.130 0.847 1.000 0.773 CA 1.204 19 residues pruned to eliminate duplicates Z: 14 18.562 1.919 1.012 0.543 0.846 0.769 CA 1.511 14 residues pruned to eliminate duplicates Z: 14 23.398 1.829 0.923 0.898 1.000 0.538 CA 1.320 21 residues pruned to eliminate duplicates Z: 41 33.823 1.882 0.865 0.819 0.875 0.400 CB 1.320 41 residues pruned to eliminate duplicates Z: 56 22.370 1.807 0.523 0.517 0.909 0.564 CA 1.185 Z: 20 18.948 1.762 0.758 0.781 0.895 0.421 CB 1.225 20 residues pruned to eliminate duplicates Z: 15 18.426 1.743 0.481 0.872 1.000 0.786 CA 1.391 14 residues pruned to eliminate duplicates Z: 14 18.082 1.834 0.783 0.837 0.923 0.538 CA 1.243 14 residues pruned to eliminate duplicates Z: 17 20.374 2.008 0.617 0.770 0.812 0.625 CA 1.521 17 residues pruned to eliminate duplicates Z: 11 13.042 1.667 0.317 0.893 1.000 1.000 CB 1.348 11 residues pruned to eliminate duplicates Z: 9 6.509 1.944 0.211 0.498 0.875 0.625 CB 1.119 Z: 17 16.995 1.866 0.622 0.779 0.875 0.562 CB 1.254 17 residues pruned to eliminate duplicates Z: 16 22.656 1.939 0.655 0.835 1.000 0.600 CA 1.366 16 residues pruned to eliminate duplicates Z: 19 5.610 1.566 0.405 0.365 0.667 0.444 CB 1.043 Z: 15 19.297 1.961 0.565 0.839 1.000 0.786 CA 1.255 17 residues pruned to eliminate duplicates Z: 13 13.236 1.711 0.404 0.875 1.000 0.833 CA 1.156 13 residues pruned to eliminate duplicates Z: 16 21.230 2.007 0.733 0.737 0.867 0.533 CA 1.470 16 residues pruned to eliminate duplicates Z: 6 6.137 1.779 0.105 0.646 1.000 0.600 CA 1.217 6 residues pruned to eliminate duplicates Z: 20 12.664 1.809 0.516 0.442 0.895 0.632 CB 1.258 Z: 17 20.229 1.881 0.502 0.897 1.000 0.812 CB 1.281 17 residues pruned to eliminate duplicates Z: 15 16.180 1.879 0.417 0.865 1.000 0.929 CA 1.190 15 residues pruned to eliminate duplicates Z: 47 36.588 2.071 0.612 0.575 0.978 0.696 CB 1.536 47 residues pruned to eliminate duplicates Z: 14 21.896 2.008 0.681 0.832 0.923 0.462 CB 1.464 14 residues pruned to eliminate duplicates Z: 27 16.328 1.612 0.750 0.630 0.923 0.769 CB 1.088 Z: 8 5.242 1.742 0.221 0.610 1.000 0.857 CB 0.839 8 residues pruned to eliminate duplicates Z: 16 13.946 1.931 0.463 0.724 0.867 0.533 CB 1.201 16 residues pruned to eliminate duplicates Z: 21 25.978 1.872 0.869 0.884 0.900 0.650 CA 1.334 21 residues pruned to eliminate duplicates Z: 13 19.615 1.865 0.773 0.609 1.000 0.667 N 1.544 16 residues pruned to eliminate duplicates Z: 14 6.706 1.593 0.277 0.451 0.769 0.462 CA 1.249 Z: 35 22.669 1.816 0.716 0.623 0.912 0.618 CA 1.218 35 residues pruned to eliminate duplicates Z: 7 3.043 1.576 0.071 0.350 0.833 0.333 CB 1.038 Z: 17 21.893 1.901 0.868 0.877 1.000 0.812 CB 1.119 17 residues pruned to eliminate duplicates Z: 8 2.995 1.746 0.515 0.075 0.714 0.143 CB 1.041 4 residues pruned to eliminate duplicates Z: 15 9.761 1.545 0.630 0.706 0.857 0.429 CB 1.002 15 residues pruned to eliminate duplicates Z: 6 11.415 1.885 0.583 0.868 1.000 0.800 CB 1.250 6 residues pruned to eliminate duplicates Z: 6 6.523 1.708 0.093 0.828 1.000 0.600 O 1.176 Z: 18 11.002 1.821 0.471 0.362 0.824 0.529 CA 1.403 9 residues pruned to eliminate duplicates Z: 24 25.461 1.988 0.845 0.624 0.826 0.609 CB 1.559 26 residues pruned to eliminate duplicates Z: 6 6.416 1.612 0.405 0.734 0.800 0.800 CA 1.283 Z: 19 10.300 1.666 0.451 0.451 0.889 0.667 CB 1.189 Z: 16 13.406 1.791 0.617 0.602 0.867 0.733 CA 1.252 6 residues pruned to eliminate duplicates Z: 13 16.643 1.901 0.340 0.891 1.000 0.750 CB 1.356 13 residues pruned to eliminate duplicates Z: 11 11.819 1.705 0.657 0.863 0.900 0.600 CB 1.078 5 residues pruned to eliminate duplicates Z: 17 27.063 1.937 1.030 0.917 1.000 0.812 CB 1.214 17 residues pruned to eliminate duplicates Z: 21 23.680 1.840 0.637 0.890 1.000 0.550 CB 1.265 23 residues pruned to eliminate duplicates Z: 18 14.795 1.769 0.482 0.772 0.941 0.706 CA 1.144 18 residues pruned to eliminate duplicates Z: 13 14.762 1.685 1.059 0.851 0.917 0.750 CB 0.992 15 residues pruned to eliminate duplicates Z: 16 24.388 2.024 0.760 0.917 1.000 0.867 CA 1.248 16 residues pruned to eliminate duplicates Z: 13 25.779 1.960 0.678 0.892 1.000 0.667 CA 1.625 14 residues pruned to eliminate duplicates Z: 7 5.223 1.946 0.145 0.618 0.833 0.500 CB 1.027 7 residues pruned to eliminate duplicates Z: 7 6.900 1.756 0.282 0.839 0.833 0.667 CB 1.122 Z: 8 3.525 1.516 0.662 0.329 0.571 0.429 CB 1.116 Z: 11 14.940 1.689 0.443 0.921 1.000 0.800 CB 1.364 11 residues pruned to eliminate duplicates Z: 6 4.157 1.708 -0.242 0.610 1.000 0.600 C 1.295 Z: 15 16.585 1.807 0.834 0.474 0.929 0.714 CA 1.480 15 residues pruned to eliminate duplicates Z: 15 15.419 1.925 0.185 0.862 1.000 0.857 CA 1.327 15 residues pruned to eliminate duplicates Z: 11 8.883 1.788 0.768 0.760 0.800 0.500 CB 0.882 11 residues pruned to eliminate duplicates Z: 14 15.848 2.018 0.428 0.823 0.846 0.769 CB 1.362 14 residues pruned to eliminate duplicates Z: 8 8.323 1.598 0.484 0.821 0.857 0.571 N 1.172 7 residues pruned to eliminate duplicates Z: 15 21.999 1.935 0.778 0.829 1.000 0.643 CB 1.286 15 residues pruned to eliminate duplicates Z: 13 13.406 1.924 0.366 0.889 1.000 1.000 CA 1.060 13 residues pruned to eliminate duplicates Z: 17 14.091 1.974 0.722 0.841 0.938 0.625 CB 0.824 17 residues pruned to eliminate duplicates Z: 25 16.281 1.692 0.561 0.538 0.875 0.583 CB 1.385 Z: 9 7.004 1.782 0.693 0.400 0.750 0.500 CA 1.216 9 residues pruned to eliminate duplicates Z: 14 23.673 1.935 0.956 0.882 1.000 0.615 CB 1.256 14 residues pruned to eliminate duplicates Z: 28 28.130 2.107 0.666 0.585 0.963 0.630 CB 1.476 29 residues pruned to eliminate duplicates Z: 16 19.955 1.888 0.766 0.798 0.867 0.533 CA 1.374 16 residues pruned to eliminate duplicates Z: 10 9.804 1.741 0.596 0.487 0.889 0.556 CB 1.341 Z: 16 23.293 1.844 0.827 0.892 1.000 0.800 CB 1.283 16 residues pruned to eliminate duplicates Z: 14 18.224 1.866 0.577 0.846 1.000 0.692 CB 1.275 14 residues pruned to eliminate duplicates Z: 15 16.546 1.939 0.404 0.834 0.929 0.714 CB 1.311 15 residues pruned to eliminate duplicates Z: 13 11.725 1.808 0.381 0.552 1.000 0.750 CB 1.288 7 residues pruned to eliminate duplicates Z: 23 16.276 1.784 0.616 0.769 0.955 0.682 CB 0.993 23 residues pruned to eliminate duplicates Z: 6 3.965 1.606 0.455 0.713 1.000 0.400 CB 0.626 Z: 18 13.405 1.755 0.712 0.481 0.824 0.706 CB 1.339 17 residues pruned to eliminate duplicates Z: 11 11.598 1.893 0.356 0.895 1.000 0.800 CA 1.024 11 residues pruned to eliminate duplicates Z: 16 17.868 1.849 0.739 0.778 0.933 0.467 CB 1.203 16 residues pruned to eliminate duplicates Z: 16 17.013 1.814 0.867 0.838 0.933 0.467 CB 1.038 16 residues pruned to eliminate duplicates Z: 49 40.291 1.953 0.681 0.901 0.938 0.729 CA 1.349 49 residues pruned to eliminate duplicates Z: 14 14.732 1.822 0.647 0.808 0.923 0.615 CB 1.128 14 residues pruned to eliminate duplicates Z: 42 22.204 1.883 0.491 0.571 0.951 0.780 CA 1.213 42 residues pruned to eliminate duplicates Z: 20 18.071 1.828 0.626 0.592 0.947 0.842 CA 1.348 20 residues pruned to eliminate duplicates Z: 15 8.108 1.644 0.495 0.511 0.786 0.500 CB 1.110 Z: 8 5.657 1.823 0.258 0.409 0.714 0.429 CB 1.436 8 residues pruned to eliminate duplicates Z: 18 10.401 1.658 0.671 0.517 0.824 0.529 CB 1.087 9 residues pruned to eliminate duplicates Z: 12 25.682 2.011 0.851 0.934 1.000 0.636 CA 1.450 12 residues pruned to eliminate duplicates Z: 15 21.558 2.127 0.658 0.858 1.000 0.500 CB 1.203 15 residues pruned to eliminate duplicates Z: 11 9.163 1.678 0.409 0.637 0.900 0.700 CB 1.197 Z: 13 9.277 1.787 0.601 0.490 0.917 0.667 CB 1.032 13 residues pruned to eliminate duplicates Z: 12 20.115 2.008 0.474 0.885 1.000 0.818 CA 1.480 12 residues pruned to eliminate duplicates Z: 16 24.259 1.981 0.958 0.897 1.000 0.733 CA 1.156 16 residues pruned to eliminate duplicates Z: 12 4.819 1.614 -0.125 0.332 1.000 0.636 CB 1.236 Z: 10 5.369 1.444 0.600 0.395 0.889 0.444 CB 0.973 24 residues pruned to eliminate duplicates Z: 18 21.699 1.913 0.815 0.771 0.941 0.353 CB 1.267 17 residues pruned to eliminate duplicates Z: 10 13.331 1.898 0.574 0.689 0.889 0.778 CA 1.408 10 residues pruned to eliminate duplicates Z: 9 9.193 1.839 0.806 0.392 0.875 0.750 CA 1.253 9 residues pruned to eliminate duplicates Z: 16 13.849 1.833 0.435 0.815 0.867 0.800 CB 1.192 16 residues pruned to eliminate duplicates Z: 23 23.750 1.842 0.779 0.855 1.000 0.727 CB 1.140 21 residues pruned to eliminate duplicates Z: 8 5.467 1.767 0.001 0.540 1.000 0.429 CB 1.123 8 residues pruned to eliminate duplicates Z: 9 14.854 1.759 0.811 0.625 1.000 0.750 C 1.466 9 residues pruned to eliminate duplicates Z: 6 7.476 1.884 -0.032 0.813 1.000 0.800 CB 1.397 Z: 11 15.930 1.967 0.318 0.928 1.000 0.900 CA 1.361 11 residues pruned to eliminate duplicates Z: 17 18.311 1.981 0.620 0.906 0.938 0.938 CA 1.082 17 residues pruned to eliminate duplicates Z: 16 18.878 1.891 0.678 0.817 0.867 0.733 CB 1.345 16 residues pruned to eliminate duplicates Z: 16 21.715 2.032 0.652 0.900 1.000 0.867 CA 1.193 16 residues pruned to eliminate duplicates Z: 40 31.416 2.016 0.786 0.545 0.923 0.538 CB 1.448 40 residues pruned to eliminate duplicates Z: 8 9.095 1.965 0.269 0.520 0.857 0.714 CB 1.577 Z: 12 14.109 1.697 0.647 0.853 0.909 0.636 CB 1.237 12 residues pruned to eliminate duplicates Z: 9 5.746 1.619 -0.073 0.764 1.000 0.750 N 1.071 Z: 17 19.076 1.894 0.577 0.674 0.938 0.875 CA 1.451 18 residues pruned to eliminate duplicates Z: 10 6.343 1.766 0.126 0.894 1.000 0.889 CA 0.763 10 residues pruned to eliminate duplicates Z: 10 6.697 1.652 0.522 0.493 0.778 0.667 CA 1.149 Z: 6 4.510 1.553 0.491 0.475 0.800 0.600 CA 1.117 6 residues pruned to eliminate duplicates Z: 13 10.648 1.678 0.420 0.920 1.000 0.750 CA 0.908 13 residues pruned to eliminate duplicates Z: 6 6.464 1.831 0.081 0.476 1.000 0.800 CB 1.496 6 residues pruned to eliminate duplicates Z: 8 7.288 1.804 0.777 0.350 0.857 0.714 CB 1.180 8 residues pruned to eliminate duplicates Z: 9 12.786 1.931 0.744 0.718 0.875 0.875 CA 1.260 9 residues pruned to eliminate duplicates Z: 6 5.370 1.772 0.218 0.862 0.800 0.600 CB 1.021 6 residues pruned to eliminate duplicates Z: 12 9.489 1.791 0.371 0.912 1.000 0.909 CA 0.826 12 residues pruned to eliminate duplicates Z: 28 27.303 2.072 0.713 0.581 0.963 0.593 CB 1.423 28 residues pruned to eliminate duplicates Z: 7 4.373 1.714 0.051 0.792 1.000 0.833 CB 0.767 Z: 16 22.122 1.949 0.641 0.924 1.000 0.933 CA 1.254 16 residues pruned to eliminate duplicates Z: 7 6.306 1.611 0.280 0.542 1.000 0.667 N 1.198 Z: 12 14.806 1.754 0.472 0.866 1.000 0.818 CA 1.265 12 residues pruned to eliminate duplicates Z: 18 15.978 1.944 0.642 0.863 0.941 0.824 CB 0.946 18 residues pruned to eliminate duplicates Z: 11 13.343 1.597 0.695 0.837 1.000 0.700 CB 1.166 11 residues pruned to eliminate duplicates Z: 10 7.780 1.782 0.447 0.494 0.889 0.667 CA 1.138 10 residues pruned to eliminate duplicates Z: 14 17.096 1.687 0.913 0.877 1.000 0.692 CA 1.068 13 residues pruned to eliminate duplicates Z: 6 4.123 1.527 0.528 0.388 0.800 0.600 N 1.113 6 residues pruned to eliminate duplicates Z: 17 21.548 2.022 0.676 0.863 1.000 0.438 CB 1.166 17 residues pruned to eliminate duplicates Z: 24 15.755 1.660 0.598 0.551 1.000 0.609 CB 1.179 18 residues pruned to eliminate duplicates Z: 8 3.057 1.454 0.528 0.295 0.571 0.429 CB 1.145 8 residues pruned to eliminate duplicates Z: 17 12.000 1.807 0.196 0.781 1.000 0.688 CB 1.083 17 residues pruned to eliminate duplicates Z: 8 5.503 1.428 0.830 0.406 0.714 0.429 CA 1.231 Z: 12 17.816 1.908 0.733 0.891 1.000 0.818 CA 1.168 12 residues pruned to eliminate duplicates Z: 11 3.574 1.497 0.305 0.433 0.600 0.400 O 1.034 11 residues pruned to eliminate duplicates Z: 12 13.912 1.588 0.849 0.921 1.000 0.818 CA 1.006 12 residues pruned to eliminate duplicates Z: 34 36.337 1.968 0.799 0.907 0.970 0.697 CA 1.310 35 residues pruned to eliminate duplicates Z: 29 25.088 1.918 0.764 0.712 0.964 0.607 CA 1.199 25 residues pruned to eliminate duplicates Z: 20 29.720 1.962 0.902 0.835 0.947 0.579 CB 1.444 20 residues pruned to eliminate duplicates Z: 6 3.205 1.633 0.120 0.822 1.000 0.800 CA 0.593 6 residues pruned to eliminate duplicates Z: 14 9.023 1.557 0.576 0.566 0.846 0.615 CB 1.130 14 residues pruned to eliminate duplicates Z: 6 9.487 1.855 0.830 0.816 0.800 0.800 CA 1.187 6 residues pruned to eliminate duplicates Z: 17 18.898 1.980 0.556 0.727 0.875 0.562 CB 1.428 17 residues pruned to eliminate duplicates Z: 13 6.471 1.761 0.519 0.477 0.833 0.667 CB 0.858 15 residues pruned to eliminate duplicates Z: 9 4.782 1.608 0.391 0.387 0.875 0.500 CB 0.975 9 residues pruned to eliminate duplicates Z: 17 9.585 1.883 0.551 0.332 0.812 0.500 CB 1.214 17 residues pruned to eliminate duplicates Z: 15 15.846 1.913 0.365 0.795 1.000 0.857 CA 1.252 15 residues pruned to eliminate duplicates Z: 12 14.982 1.737 0.657 0.892 1.000 0.727 CB 1.127 11 residues pruned to eliminate duplicates Z: 8 3.079 1.748 0.536 0.593 0.714 0.714 CB 0.555 Z: 15 14.751 1.801 0.481 0.794 1.000 0.643 CA 1.142 15 residues pruned to eliminate duplicates Z: 17 29.120 1.966 0.930 0.920 1.000 1.000 CA 1.351 17 residues pruned to eliminate duplicates Z: 14 9.083 1.513 0.557 0.805 0.923 0.462 CB 0.887 9 residues pruned to eliminate duplicates Z: 13 12.370 1.627 0.842 0.533 0.917 0.583 CB 1.258 13 residues pruned to eliminate duplicates Z: 15 6.236 1.511 0.698 0.324 0.929 0.643 CB 0.849 15 residues pruned to eliminate duplicates Z: 8 6.970 1.768 0.112 0.609 0.857 0.857 CB 1.411 Z: 8 7.403 1.633 0.212 0.620 1.000 0.857 O 1.262 5 residues pruned to eliminate duplicates Z: 12 11.891 1.812 0.736 0.499 0.818 0.364 CB 1.394 12 residues pruned to eliminate duplicates Z: 11 15.486 1.902 0.646 0.536 1.000 0.700 CB 1.510 11 residues pruned to eliminate duplicates Z: 23 19.756 1.849 0.483 0.861 0.955 0.909 CB 1.183 23 residues pruned to eliminate duplicates Z: 11 8.386 1.807 0.582 0.533 0.900 0.700 CA 0.997 Z: 12 16.597 2.065 0.616 0.580 1.000 0.818 CA 1.388 12 residues pruned to eliminate duplicates Z: 8 7.801 1.793 0.718 0.432 1.000 0.714 CB 1.027 8 residues pruned to eliminate duplicates Z: 11 11.925 1.784 0.751 0.599 0.900 0.900 CA 1.220 9 residues pruned to eliminate duplicates Z: 10 16.401 1.855 0.915 0.692 0.889 0.778 CA 1.452 11 residues pruned to eliminate duplicates Z: 31 31.498 1.967 0.771 0.747 1.000 0.833 CA 1.324 31 residues pruned to eliminate duplicates Z: 17 6.022 1.576 0.255 0.705 0.688 0.500 CB 0.919 17 residues pruned to eliminate duplicates Z: 34 28.313 1.923 0.540 0.695 1.000 0.758 CA 1.393 35 residues pruned to eliminate duplicates Z: 6 6.186 1.768 0.617 0.370 0.800 0.400 CA 1.391 6 residues pruned to eliminate duplicates Z: 11 6.423 1.603 0.363 0.545 0.800 0.600 CA 1.112 11 residues pruned to eliminate duplicates Z: 10 7.165 1.396 0.395 0.845 1.000 0.889 CB 0.912 8 residues pruned to eliminate duplicates Z: 9 7.890 1.699 0.644 0.439 0.750 0.500 N 1.418 9 residues pruned to eliminate duplicates Z: 9 2.120 1.561 0.516 0.457 0.750 0.750 CB 0.441 Z: 13 20.235 1.817 1.327 0.865 0.833 0.417 CB 1.215 13 residues pruned to eliminate duplicates Z: 15 22.211 1.941 0.635 0.821 1.000 0.714 CB 1.416 15 residues pruned to eliminate duplicates Z: 9 5.111 1.530 0.750 0.531 0.750 0.750 N 0.873 Z: 17 10.449 1.618 0.515 0.755 0.812 0.562 CB 1.045 15 residues pruned to eliminate duplicates Z: 9 6.027 1.458 0.480 0.478 0.875 0.375 CB 1.155 9 residues pruned to eliminate duplicates Z: 12 11.944 1.693 0.808 0.581 1.000 0.636 CA 1.088 9 residues pruned to eliminate duplicates Z: 14 14.496 1.840 0.596 0.841 0.769 0.769 CA 1.327 14 residues pruned to eliminate duplicates Z: 16 10.991 1.713 0.644 0.465 0.933 0.667 CA 1.119 16 residues pruned to eliminate duplicates Z: 13 21.357 1.958 0.870 0.918 1.000 0.750 CA 1.187 13 residues pruned to eliminate duplicates Z: 10 5.905 1.622 -0.042 0.565 1.000 0.667 CB 1.190 Z: 9 8.165 1.865 0.479 0.516 0.875 0.500 CA 1.177 9 residues pruned to eliminate duplicates Z: 10 4.580 1.599 0.237 0.334 0.889 0.556 C 1.042 Z: 7 2.653 1.465 0.512 0.602 0.667 0.500 CB 0.665 Z: 39 22.150 1.864 0.537 0.623 0.974 0.553 CB 1.147 44 residues pruned to eliminate duplicates Z: 8 7.441 1.460 0.553 0.746 0.857 0.714 O 1.161 Z: 11 14.207 1.746 0.673 0.727 0.900 0.700 CA 1.394 11 residues pruned to eliminate duplicates Z: 11 12.242 1.705 0.680 0.705 0.900 0.800 CB 1.246 22 residues pruned to eliminate duplicates Z: 12 16.347 1.739 0.580 0.896 1.000 0.909 CA 1.285 12 residues pruned to eliminate duplicates Z: 15 19.838 1.926 0.634 0.836 1.000 0.786 CA 1.261 15 residues pruned to eliminate duplicates Z: 18 16.219 1.890 0.543 0.638 0.941 0.824 CA 1.259 18 residues pruned to eliminate duplicates Z: 34 42.845 1.975 1.059 0.915 0.939 0.788 CA 1.379 34 residues pruned to eliminate duplicates Z: 12 16.757 1.665 1.002 0.923 1.000 0.909 CA 1.065 13 residues pruned to eliminate duplicates Z: 6 3.664 1.546 0.143 0.615 0.800 0.600 C 1.039 Z: 6 4.895 1.609 -0.186 0.859 1.000 1.000 CB 1.231 Z: 14 13.196 1.838 0.371 0.791 0.923 0.615 CA 1.219 14 residues pruned to eliminate duplicates Z: 24 19.650 1.647 0.804 0.693 1.000 0.957 CA 1.156 24 residues pruned to eliminate duplicates Z: 7 4.800 1.404 0.314 0.829 0.833 0.833 CB 0.959 Z: 18 22.094 1.788 0.947 0.940 1.000 0.882 CB 1.068 18 residues pruned to eliminate duplicates Z: 26 27.111 1.949 0.691 0.619 1.000 0.640 CA 1.470 26 residues pruned to eliminate duplicates Z: 10 11.746 1.730 0.678 0.923 1.000 0.889 CA 0.948 10 residues pruned to eliminate duplicates Z: 8 2.440 1.230 -0.043 0.402 0.857 0.714 CA 1.013 7 residues pruned to eliminate duplicates Z: 7 8.080 1.521 0.854 0.785 0.833 0.833 O 1.093 5 residues pruned to eliminate duplicates Z: 17 21.446 1.984 0.710 0.885 0.938 0.750 CA 1.217 17 residues pruned to eliminate duplicates Z: 10 8.495 1.770 0.747 0.474 0.778 0.556 CA 1.209 10 residues pruned to eliminate duplicates Z: 22 15.038 1.918 0.502 0.439 0.905 0.524 CA 1.340 22 residues pruned to eliminate duplicates Z: 32 25.336 1.849 0.791 0.687 0.935 0.613 CA 1.238 32 residues pruned to eliminate duplicates Z: 22 16.608 1.817 0.376 0.868 0.905 0.762 CB 1.171 22 residues pruned to eliminate duplicates Z: 34 32.549 1.942 0.627 0.898 1.000 0.848 CA 1.283 34 residues pruned to eliminate duplicates Z: 12 24.649 1.999 1.036 0.906 0.909 0.455 CB 1.429 12 residues pruned to eliminate duplicates Z: 13 9.001 1.761 0.629 0.514 0.833 0.667 CB 1.072 13 residues pruned to eliminate duplicates Z: 7 14.764 2.031 0.796 0.710 1.000 0.833 CB 1.366 Z: 48 45.648 1.962 0.955 0.904 0.979 0.617 CA 1.263 48 residues pruned to eliminate duplicates Z: 17 7.847 1.437 0.594 0.395 0.938 0.688 CB 1.020 Z: 7 2.743 1.408 0.834 0.278 0.833 0.333 CB 0.669 7 residues pruned to eliminate duplicates Z: 28 19.168 1.751 0.617 0.550 0.926 0.444 CB 1.340 29 residues pruned to eliminate duplicates Z: 42 24.046 1.890 0.519 0.620 0.976 0.683 CB 1.197 42 residues pruned to eliminate duplicates Z: 12 15.462 1.677 1.071 0.856 0.909 0.636 CA 1.089 12 residues pruned to eliminate duplicates Z: 12 14.333 1.827 0.747 0.542 1.000 0.818 CB 1.299 14 residues pruned to eliminate duplicates Z: 8 4.172 1.483 0.082 0.381 1.000 0.429 N 1.115 6 residues pruned to eliminate duplicates Z: 10 4.240 1.633 0.423 0.413 0.778 0.444 CB 0.856 Z: 17 16.214 2.003 0.551 0.811 0.938 0.500 CB 1.062 17 residues pruned to eliminate duplicates Z: 15 7.997 1.713 0.379 0.438 0.857 0.500 CB 1.125 13 residues pruned to eliminate duplicates Z: 8 4.457 1.548 0.016 0.537 1.000 0.714 CB 1.033 Z: 6 4.615 1.460 -0.027 0.835 1.000 0.800 CA 1.090 Z: 14 15.291 1.753 0.681 0.855 0.923 0.615 CB 1.150 14 residues pruned to eliminate duplicates Z: 7 7.355 1.576 0.441 0.677 0.833 0.667 CA 1.348 7 residues pruned to eliminate duplicates Z: 19 15.042 1.799 0.477 0.543 1.000 0.778 CB 1.279 32 residues pruned to eliminate duplicates Z: 11 10.986 1.649 0.899 0.621 0.900 0.700 CA 1.100 11 residues pruned to eliminate duplicates Z: 12 6.433 1.513 0.462 0.520 0.818 0.545 N 1.051 Z: 11 14.103 1.717 0.841 0.915 1.000 0.900 CA 0.997 11 residues pruned to eliminate duplicates Z: 6 8.602 1.805 0.138 0.835 1.000 1.000 CA 1.402 6 residues pruned to eliminate duplicates Z: 8 6.372 1.643 0.670 0.712 0.714 0.286 CB 1.014 8 residues pruned to eliminate duplicates Z: 16 13.648 1.819 0.524 0.780 0.933 0.467 CB 1.064 16 residues pruned to eliminate duplicates Z: 15 15.818 1.963 0.297 0.767 1.000 0.786 CA 1.311 15 residues pruned to eliminate duplicates Z: 8 5.385 1.644 0.307 0.425 0.714 0.429 O 1.433 8 residues pruned to eliminate duplicates Z: 8 8.943 1.984 0.688 0.450 1.000 0.714 CB 1.063 9 residues pruned to eliminate duplicates Z: 6 4.331 1.692 0.147 0.630 0.800 0.800 CA 1.104 Z: 13 10.430 1.740 0.435 0.568 1.000 0.750 CB 1.129 13 residues pruned to eliminate duplicates Z: 17 26.071 1.994 0.860 0.903 1.000 0.750 CA 1.252 17 residues pruned to eliminate duplicates Z: 9 3.618 1.664 0.105 0.401 0.625 0.500 CB 1.235 9 residues pruned to eliminate duplicates Z: 15 21.247 1.978 0.531 0.864 1.000 0.857 CB 1.375 15 residues pruned to eliminate duplicates Z: 24 12.337 1.818 0.246 0.517 0.870 0.565 CB 1.284 23 residues pruned to eliminate duplicates Z: 6 5.020 1.745 0.148 0.861 1.000 0.800 CB 0.823 6 residues pruned to eliminate duplicates Z: 10 10.551 1.749 0.644 0.912 1.000 1.000 CA 0.867 10 residues pruned to eliminate duplicates Z: 8 9.542 1.837 0.394 0.507 1.000 0.571 CB 1.399 8 residues pruned to eliminate duplicates Z: 15 9.743 1.620 0.497 0.484 0.929 0.643 CB 1.175 14 residues pruned to eliminate duplicates Z: 28 26.539 1.796 0.680 0.836 0.963 0.815 CA 1.315 28 residues pruned to eliminate duplicates Z: 9 8.848 1.811 0.401 0.876 1.000 0.500 CB 0.896 9 residues pruned to eliminate duplicates Z: 8 5.848 1.302 0.497 0.788 1.000 0.429 CB 0.880 7 residues pruned to eliminate duplicates Z: 8 8.690 1.550 0.737 0.746 0.857 0.714 CA 1.143 5 residues pruned to eliminate duplicates Z: 17 11.897 1.843 0.604 0.419 0.938 0.562 CB 1.168 17 residues pruned to eliminate duplicates Z: 17 14.056 1.947 0.990 0.823 0.875 0.438 CB 0.784 17 residues pruned to eliminate duplicates Z: 10 7.706 1.582 0.663 0.531 0.889 0.778 CB 1.065 10 residues pruned to eliminate duplicates Z: 11 6.728 1.560 0.329 0.540 1.000 0.700 CB 0.987 7 residues pruned to eliminate duplicates Z: 9 6.222 1.641 0.540 0.446 0.750 0.375 CB 1.227 6 residues pruned to eliminate duplicates Z: 12 17.117 1.720 0.941 0.904 1.000 0.545 CA 1.101 12 residues pruned to eliminate duplicates Z: 43 23.164 1.849 0.480 0.604 0.976 0.690 CA 1.212 42 residues pruned to eliminate duplicates 7 1.186 1.426 -0.131 0.167 0.667 0.333 CB 0.878 ? Z: 13 20.251 1.907 0.804 0.927 1.000 0.583 CA 1.191 13 residues pruned to eliminate duplicates Z: 11 12.363 1.644 0.485 0.879 0.900 0.400 CB 1.290 11 residues pruned to eliminate duplicates Z: 17 34.184 1.960 1.372 0.945 1.000 0.812 CB 1.273 17 residues pruned to eliminate duplicates Z: 17 7.968 1.544 0.186 0.502 0.938 0.625 N 1.159 16 residues pruned to eliminate duplicates Z: 14 10.622 1.557 0.341 0.848 1.000 0.692 CB 1.046 14 residues pruned to eliminate duplicates Z: 12 5.072 1.420 0.164 0.398 0.909 0.545 O 1.133 7 residues pruned to eliminate duplicates Z: 8 3.405 1.495 0.404 0.668 0.571 0.429 CB 0.919 Z: 6 5.192 1.417 0.613 0.696 0.800 0.800 CB 1.061 6 residues pruned to eliminate duplicates Z: 10 11.740 1.751 0.839 0.521 0.889 0.556 CB 1.340 11 residues pruned to eliminate duplicates Z: 16 33.984 2.045 1.276 0.906 1.000 0.867 CA 1.340 16 residues pruned to eliminate duplicates Z: 13 14.400 1.710 0.679 0.861 0.917 0.750 CA 1.160 13 residues pruned to eliminate duplicates Z: 7 4.303 1.834 0.243 0.374 0.833 0.500 CA 1.058 7 residues pruned to eliminate duplicates Z: 32 20.093 1.845 0.607 0.640 0.903 0.710 CA 1.182 32 residues pruned to eliminate duplicates Z: 6 2.708 1.472 0.586 0.435 0.600 0.600 CA 0.924 Z: 17 24.408 1.918 0.788 0.908 0.875 0.812 CA 1.445 17 residues pruned to eliminate duplicates Z: 38 20.145 1.838 0.606 0.505 0.919 0.649 CB 1.216 38 residues pruned to eliminate duplicates Z: 23 16.210 1.613 0.589 0.847 0.955 0.682 CB 1.048 17 residues pruned to eliminate duplicates Z: 20 14.336 1.687 0.470 0.652 1.000 0.684 CA 1.152 20 residues pruned to eliminate duplicates Z: 10 5.249 1.552 0.327 0.509 0.778 0.444 CA 1.083 Z: 30 14.950 1.828 0.343 0.545 0.897 0.690 CA 1.207 30 residues pruned to eliminate duplicates Z: 12 10.765 1.464 0.763 0.910 1.000 1.000 CB 0.892 12 residues pruned to eliminate duplicates Z: 8 5.214 1.507 0.371 0.475 0.857 0.857 CA 1.141 Z: 12 23.159 1.968 0.640 0.859 1.000 0.545 N 1.592 12 residues pruned to eliminate duplicates Z: 11 18.138 1.924 0.802 0.854 1.000 0.600 CB 1.221 11 residues pruned to eliminate duplicates Z: 13 8.914 1.678 0.748 0.472 0.750 0.500 CB 1.204 Z: 6 3.916 1.622 -0.096 0.665 1.000 0.800 CB 1.026 Z: 8 15.629 1.733 0.909 0.761 1.000 0.857 CB 1.416 8 residues pruned to eliminate duplicates Z: 14 8.906 1.676 0.365 0.529 0.923 0.538 CB 1.137 15 residues pruned to eliminate duplicates Z: 13 17.508 2.068 0.663 0.529 1.000 0.667 CB 1.428 13 residues pruned to eliminate duplicates Z: 11 5.819 1.515 0.583 0.395 0.700 0.400 N 1.225 Z: 10 11.129 1.671 0.599 0.885 1.000 0.778 CA 1.002 10 residues pruned to eliminate duplicates Z: 13 17.962 1.881 0.365 0.849 1.000 0.750 CA 1.497 13 residues pruned to eliminate duplicates Z: 17 13.959 1.768 0.213 0.831 1.000 0.625 CA 1.223 35 residues pruned to eliminate duplicates Z: 12 21.684 1.917 0.850 0.886 1.000 0.727 CA 1.330 12 residues pruned to eliminate duplicates Z: 11 7.079 1.540 0.549 0.516 1.000 0.500 CB 0.924 11 residues pruned to eliminate duplicates Z: 11 7.861 1.657 0.797 0.525 0.900 0.400 CB 0.905 11 residues pruned to eliminate duplicates Z: 10 7.523 1.502 0.265 0.884 1.000 0.889 CB 0.954 10 residues pruned to eliminate duplicates Z: 6 6.387 1.782 0.272 0.661 0.800 0.800 CA 1.356 Z: 8 5.082 1.585 0.383 0.757 0.857 0.714 CB 0.813 Z: 14 5.848 1.478 0.322 0.415 0.769 0.538 CA 1.180 14 residues pruned to eliminate duplicates Z: 9 4.726 1.555 0.331 0.453 0.750 0.625 CA 1.130 Z: 15 27.822 2.034 0.980 0.911 0.929 0.500 CB 1.409 15 residues pruned to eliminate duplicates Z: 7 7.222 1.604 0.563 0.634 1.000 0.667 CB 1.037 Z: 14 9.020 1.433 0.694 0.906 0.846 0.538 CB 0.866 13 residues pruned to eliminate duplicates 6 1.554 1.275 0.254 0.297 0.600 0.600 CA 0.909 ? Z: 9 10.257 1.756 0.409 0.905 1.000 0.875 CA 1.043 9 residues pruned to eliminate duplicates Z: 6 3.354 1.440 0.204 0.634 0.800 0.800 CB 0.953 Z: 6 3.440 1.467 0.359 0.740 0.800 0.600 CB 0.778 Z: 7 3.325 1.176 0.778 0.239 1.000 0.667 O 0.878 Z: 16 19.377 1.887 0.738 0.783 0.867 0.533 CA 1.372 16 residues pruned to eliminate duplicates Z: 22 28.253 1.930 0.957 0.825 0.905 0.714 CA 1.361 22 residues pruned to eliminate duplicates Z: 14 6.455 1.566 0.425 0.641 0.923 0.615 CB 0.762 14 residues pruned to eliminate duplicates Z: 12 15.923 1.686 0.752 0.897 0.909 0.455 CA 1.279 12 residues pruned to eliminate duplicates Z: 11 3.585 1.500 0.156 0.287 0.900 0.500 CA 0.922 Z: 6 2.703 1.357 0.288 0.299 0.800 0.600 C 1.082 Z: 12 14.159 1.857 0.699 0.565 1.000 0.818 CA 1.270 10 residues pruned to eliminate duplicates Z: 14 18.526 2.045 0.604 0.593 1.000 0.769 CB 1.433 14 residues pruned to eliminate duplicates Z: 9 5.155 1.539 0.453 0.428 0.750 0.500 O 1.171 6 1.022 1.410 0.009 0.335 0.600 0.400 CB 0.642 ? Z: 10 9.801 1.880 0.509 0.471 0.889 0.556 CB 1.334 Z: 6 2.287 1.665 -0.258 0.841 0.800 0.800 CA 0.772 6 residues pruned to eliminate duplicates Z: 12 10.598 1.812 0.500 0.442 1.000 0.455 CA 1.248 12 residues pruned to eliminate duplicates Z: 40 19.943 1.841 0.498 0.553 0.974 0.590 CB 1.130 40 residues pruned to eliminate duplicates Z: 16 19.012 1.898 0.711 0.889 1.000 0.800 CB 1.089 16 residues pruned to eliminate duplicates Z: 15 10.907 1.652 0.552 0.542 0.857 0.714 CB 1.273 15 residues pruned to eliminate duplicates Z: 13 7.351 1.502 0.569 0.536 0.750 0.500 CB 1.158 10 residues pruned to eliminate duplicates 6 0.970 1.089 0.125 0.431 0.800 0.600 N 0.476 ? Z: 10 13.892 1.671 0.761 0.722 0.889 0.667 CB 1.449 15 residues pruned to eliminate duplicates Z: 11 10.938 1.672 0.443 0.900 1.000 0.700 CB 1.024 11 residues pruned to eliminate duplicates Z: 12 13.280 1.804 0.889 0.827 0.818 0.727 CB 1.082 12 residues pruned to eliminate duplicates Z: 9 4.869 1.436 0.743 0.494 0.625 0.500 N 1.108 9 residues pruned to eliminate duplicates Z: 22 5.951 1.609 0.381 0.334 0.714 0.238 N 0.981 29 residues pruned to eliminate duplicates Z: 6 8.038 1.864 0.313 0.528 1.000 0.800 CB 1.429 6 residues pruned to eliminate duplicates Z: 15 12.370 1.683 0.624 0.504 1.000 0.643 CA 1.205 13 residues pruned to eliminate duplicates Z: 12 12.532 1.727 0.693 0.634 0.909 0.909 CA 1.253 12 residues pruned to eliminate duplicates Z: 14 6.202 1.553 0.436 0.280 0.769 0.615 O 1.285 7 residues pruned to eliminate duplicates Z: 8 7.677 1.818 0.251 0.458 1.000 0.714 CA 1.331 8 residues pruned to eliminate duplicates 8 1.861 1.482 0.028 0.629 1.000 0.429 CB 0.409 ? Z: 6 4.413 1.518 0.580 0.765 0.600 0.600 CB 1.085 6 residues pruned to eliminate duplicates Z: 29 16.227 1.784 0.378 0.552 0.929 0.643 CB 1.276 28 residues pruned to eliminate duplicates 6 1.361 1.271 0.186 0.385 0.600 0.400 CB 0.760 ? Z: 10 12.026 1.684 0.640 0.759 1.000 0.556 CA 1.154 10 residues pruned to eliminate duplicates Z: 23 14.356 1.732 0.584 0.502 0.818 0.727 CB 1.361 23 residues pruned to eliminate duplicates Z: 8 5.344 1.731 0.433 0.379 1.000 0.714 CA 0.926 8 residues pruned to eliminate duplicates Z: 19 12.569 1.653 0.492 0.502 1.000 0.611 CB 1.199 19 residues pruned to eliminate duplicates Z: 31 27.172 1.889 0.534 0.890 1.000 0.967 CA 1.232 31 residues pruned to eliminate duplicates Z: 42 33.136 1.980 0.751 0.652 0.927 0.561 CB 1.397 42 residues pruned to eliminate duplicates Z: 8 9.341 1.812 0.848 0.603 0.714 0.429 CB 1.338 8 residues pruned to eliminate duplicates Z: 16 7.255 1.587 0.439 0.378 0.733 0.533 CA 1.274 Z: 9 9.125 1.672 0.565 0.850 1.000 0.875 CA 0.913 9 residues pruned to eliminate duplicates Z: 10 9.529 1.886 0.464 0.490 0.889 0.778 CB 1.308 10 residues pruned to eliminate duplicates Z: 15 5.555 1.562 -0.052 0.442 0.929 0.500 CB 1.147 Z: 7 9.769 1.894 0.369 0.835 1.000 1.000 CA 1.152 7 residues pruned to eliminate duplicates Z: 37 20.166 1.743 0.671 0.457 0.944 0.583 CB 1.277 55 residues pruned to eliminate duplicates Z: 18 19.895 1.927 0.543 0.872 1.000 0.882 CA 1.183 18 residues pruned to eliminate duplicates Z: 20 10.848 1.757 0.511 0.397 0.789 0.526 CB 1.323 20 residues pruned to eliminate duplicates Z: 9 7.613 1.581 0.607 0.566 1.000 0.750 CA 0.994 9 residues pruned to eliminate duplicates Z: 6 2.693 1.327 0.193 0.348 1.000 0.600 CB 0.897 Z: 8 2.517 1.312 0.683 0.216 0.714 0.571 CB 0.842 Z: 17 30.104 1.921 1.426 0.931 1.000 0.500 CB 1.129 17 residues pruned to eliminate duplicates Z: 30 15.586 1.613 0.641 0.411 0.966 0.655 CB 1.244 30 residues pruned to eliminate duplicates Z: 6 8.054 1.456 0.526 0.797 1.000 1.000 O 1.250 Z: 29 30.603 1.949 0.721 0.759 1.000 0.786 CA 1.370 29 residues pruned to eliminate duplicates Z: 6 3.069 1.359 0.558 0.597 0.600 0.400 CB 0.985 Z: 15 14.430 1.807 0.809 0.393 1.000 0.714 CB 1.320 12 residues pruned to eliminate duplicates Z: 16 9.832 1.693 0.283 0.618 0.933 0.400 CB 1.120 16 residues pruned to eliminate duplicates Z: 14 12.049 1.837 0.537 0.531 0.923 0.615 CA 1.243 14 residues pruned to eliminate duplicates Z: 36 16.735 1.779 0.323 0.544 0.914 0.629 CA 1.259 46 residues pruned to eliminate duplicates Z: 8 14.705 1.876 0.830 0.735 0.857 0.714 CA 1.528 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 5.918 1.604 0.310 0.860 1.000 0.571 CB 0.782 8 residues pruned to eliminate duplicates Z: 24 22.344 1.867 0.880 0.803 0.957 0.435 CB 1.065 24 residues pruned to eliminate duplicates Z: 34 37.232 1.920 0.819 0.730 1.000 0.697 CB 1.508 34 residues pruned to eliminate duplicates Z: 36 34.711 1.910 0.807 0.776 0.971 0.743 CB 1.372 36 residues pruned to eliminate duplicates Z: 18 15.535 1.678 0.802 0.685 0.941 0.647 CA 1.117 18 residues pruned to eliminate duplicates Z: 36 36.521 1.877 0.997 0.760 0.971 0.743 CB 1.345 36 residues pruned to eliminate duplicates Z: 11 7.993 1.603 0.630 0.716 0.900 0.500 CB 0.884 9 residues pruned to eliminate duplicates Z: 6 4.858 1.662 0.642 0.265 0.800 0.200 C 1.301 6 residues pruned to eliminate duplicates Z: 7 9.118 2.042 0.804 0.392 1.000 0.833 CB 1.133 7 residues pruned to eliminate duplicates Z: 42 39.279 2.052 0.794 0.671 0.976 0.659 CB 1.458 42 residues pruned to eliminate duplicates Z: 6 4.267 1.383 0.744 0.423 1.000 0.600 N 0.857 6 residues pruned to eliminate duplicates Z: 40 36.606 2.077 0.631 0.674 1.000 0.769 CA 1.474 40 residues pruned to eliminate duplicates Z: 42 36.163 2.041 0.658 0.673 0.976 0.780 CA 1.459 42 residues pruned to eliminate duplicates Z: 42 37.696 2.054 0.696 0.659 0.976 0.805 CB 1.495 42 residues pruned to eliminate duplicates Z: 43 38.629 2.054 0.782 0.648 0.976 0.786 CB 1.453 43 residues pruned to eliminate duplicates Z: 16 26.190 1.918 0.711 0.861 1.000 0.733 CA 1.514 16 residues pruned to eliminate duplicates Z: 42 36.231 2.036 0.647 0.628 1.000 0.707 CB 1.497 42 residues pruned to eliminate duplicates Z: 52 37.397 2.006 0.668 0.625 0.922 0.647 CB 1.509 52 residues pruned to eliminate duplicates Z: 55 35.431 2.032 0.568 0.572 0.981 0.685 CB 1.438 64 residues pruned to eliminate duplicates Z: 17 21.860 1.932 0.711 0.829 0.875 0.812 CA 1.421 17 residues pruned to eliminate duplicates Z: 52 34.515 1.981 0.630 0.612 0.941 0.608 CB 1.430 52 residues pruned to eliminate duplicates Z: 42 38.906 2.027 0.743 0.652 0.976 0.659 CB 1.530 42 residues pruned to eliminate duplicates Z: 41 35.602 2.057 0.659 0.644 1.000 0.550 CB 1.441 41 residues pruned to eliminate duplicates Z: 51 35.833 2.001 0.677 0.613 0.900 0.540 CB 1.508 88 residues pruned to eliminate duplicates Z: 17 21.927 1.872 0.756 0.816 0.938 0.438 CA 1.352 17 residues pruned to eliminate duplicates Z: 54 33.651 2.027 0.593 0.498 0.981 0.623 CB 1.462 54 residues pruned to eliminate duplicates Z: 60 41.604 2.008 0.766 0.654 0.949 0.661 CB 1.394 60 residues pruned to eliminate duplicates Z: 16 20.825 1.989 0.706 0.743 0.867 0.600 CB 1.471 16 residues pruned to eliminate duplicates Z: 48 34.310 2.082 0.618 0.595 0.936 0.660 CB 1.449 48 residues pruned to eliminate duplicates Z: 49 40.198 2.058 0.781 0.624 0.938 0.646 CB 1.502 49 residues pruned to eliminate duplicates Z: 42 34.930 2.033 0.650 0.652 0.976 0.561 CB 1.447 42 residues pruned to eliminate duplicates Z: 50 37.078 2.084 0.650 0.594 0.959 0.592 CB 1.468 60 residues pruned to eliminate duplicates Z: 59 33.615 2.014 0.625 0.529 0.948 0.534 CB 1.382 59 residues pruned to eliminate duplicates Z: 41 42.231 2.085 0.817 0.681 1.000 0.675 CB 1.493 41 residues pruned to eliminate duplicates Z: 50 42.808 2.028 0.849 0.624 0.980 0.592 CB 1.481 50 residues pruned to eliminate duplicates Z: 50 41.620 2.087 0.821 0.627 0.980 0.510 CB 1.417 50 residues pruned to eliminate duplicates Z: 57 36.657 2.050 0.666 0.536 0.964 0.554 CB 1.436 57 residues pruned to eliminate duplicates Z: 63 39.385 1.984 0.769 0.615 0.935 0.597 CB 1.366 64 residues pruned to eliminate duplicates Z: 15 21.826 1.788 1.008 0.811 0.929 0.357 CA 1.334 15 residues pruned to eliminate duplicates Z: 42 37.121 2.023 0.827 0.650 0.976 0.512 CB 1.398 42 residues pruned to eliminate duplicates Z: 54 38.425 2.028 0.761 0.608 0.962 0.547 CB 1.386 62 residues pruned to eliminate duplicates Z: 55 39.128 2.054 0.732 0.575 0.963 0.519 CB 1.446 55 residues pruned to eliminate duplicates Z: 56 38.690 2.029 0.788 0.567 0.964 0.545 CB 1.399 56 residues pruned to eliminate duplicates Z: 46 38.692 2.062 0.849 0.588 0.978 0.533 CB 1.422 46 residues pruned to eliminate duplicates Z: 54 41.625 2.046 0.846 0.623 0.962 0.604 CB 1.400 53 residues pruned to eliminate duplicates Z: 7 6.597 1.629 0.975 0.465 1.000 0.500 CB 0.867 Z: 6 2.404 1.597 0.684 0.273 0.800 0.600 CA 0.646 Z: 8 2.688 1.508 0.421 0.386 0.714 0.429 CB 0.749 Z: 6 2.424 1.102 0.551 0.458 0.800 0.600 O 0.828 6 residues pruned to eliminate duplicates Z: 8 8.262 1.690 0.834 0.589 0.857 0.857 N 1.079 9 residues pruned to eliminate duplicates Z: 9 6.172 1.662 0.498 0.425 0.875 0.750 N 1.083 9 residues pruned to eliminate duplicates Z: 7 8.433 1.713 0.661 0.565 1.000 1.000 N 1.135 7 residues pruned to eliminate duplicates Z: 8 15.005 1.924 0.880 0.622 1.000 0.857 CB 1.398 9 residues pruned to eliminate duplicates Z: 7 3.332 1.468 0.546 0.327 0.833 0.500 CA 0.870 Z: 16 14.216 1.875 0.333 0.816 0.933 0.800 CA 1.196 16 residues pruned to eliminate duplicates Z: 27 18.344 1.860 0.391 0.594 0.923 0.577 CA 1.377 27 residues pruned to eliminate duplicates Z: 37 20.902 1.833 0.545 0.547 0.861 0.556 CB 1.364 32 residues pruned to eliminate duplicates Z: 16 14.750 1.874 0.593 0.812 0.800 0.733 CA 1.215 16 residues pruned to eliminate duplicates Z: 28 18.556 1.840 0.587 0.612 0.815 0.556 CB 1.351 28 residues pruned to eliminate duplicates Z: 28 21.270 1.852 0.752 0.650 0.889 0.667 CB 1.235 28 residues pruned to eliminate duplicates Z: 23 14.269 1.709 0.444 0.573 0.909 0.545 CA 1.263 23 residues pruned to eliminate duplicates Z: 17 23.339 1.913 0.699 0.808 1.000 0.500 CA 1.373 17 residues pruned to eliminate duplicates Z: 28 16.199 1.769 0.598 0.566 0.926 0.519 CB 1.117 28 residues pruned to eliminate duplicates Z: 30 16.689 1.801 0.397 0.552 0.897 0.517 CB 1.306 30 residues pruned to eliminate duplicates Z: 28 17.989 1.793 0.407 0.618 0.963 0.444 CB 1.275 28 residues pruned to eliminate duplicates Z: 16 16.801 1.995 0.390 0.766 0.867 0.733 CB 1.426 16 residues pruned to eliminate duplicates Z: 29 20.796 1.828 0.576 0.616 0.929 0.571 CA 1.317 29 residues pruned to eliminate duplicates Z: 30 20.058 1.818 0.570 0.601 0.897 0.448 CB 1.321 30 residues pruned to eliminate duplicates Z: 27 19.011 1.844 0.547 0.606 0.885 0.538 CB 1.336 27 residues pruned to eliminate duplicates Z: 50 26.697 1.804 0.446 0.697 0.918 0.653 CA 1.331 82 residues pruned to eliminate duplicates Z: 6 5.214 1.422 0.702 0.497 0.800 0.200 CA 1.209 6 residues pruned to eliminate duplicates Z: 12 9.828 1.677 0.559 0.685 0.909 0.545 CB 1.052 12 residues pruned to eliminate duplicates Z: 10 11.452 1.759 0.370 0.881 0.889 0.778 CB 1.290 10 residues pruned to eliminate duplicates Z: 11 11.012 1.761 0.513 0.790 0.900 0.700 CB 1.126 11 residues pruned to eliminate duplicates Z: 12 7.093 1.633 0.417 0.646 0.727 0.636 CB 1.109 12 residues pruned to eliminate duplicates Z: 11 10.332 1.755 0.470 0.796 0.800 0.600 CB 1.221 11 residues pruned to eliminate duplicates Z: 11 13.518 1.678 0.558 0.864 0.900 0.700 CB 1.331 11 residues pruned to eliminate duplicates Z: 10 4.097 1.474 0.414 0.305 0.778 0.333 CB 1.046 Z: 7 3.287 1.289 0.932 0.186 0.833 0.500 N 0.943 Z: 11 14.436 2.056 0.460 0.683 0.900 0.700 CA 1.428 18 residues pruned to eliminate duplicates Z: 33 24.014 1.874 0.518 0.649 0.938 0.656 CA 1.385 33 residues pruned to eliminate duplicates Z: 18 19.635 1.923 0.650 0.627 0.941 0.765 CB 1.414 18 residues pruned to eliminate duplicates Z: 20 16.181 1.884 0.347 0.582 0.947 0.789 CA 1.428 20 residues pruned to eliminate duplicates Z: 37 22.895 1.848 0.556 0.590 0.944 0.667 CB 1.289 37 residues pruned to eliminate duplicates Z: 17 21.666 2.075 0.689 0.575 1.000 0.750 CA 1.438 17 residues pruned to eliminate duplicates Z: 20 20.786 1.954 0.680 0.600 0.895 0.684 CA 1.475 30 residues pruned to eliminate duplicates Z: 27 23.749 1.930 0.772 0.583 0.885 0.577 CA 1.422 27 residues pruned to eliminate duplicates Z: 22 28.070 1.984 0.781 0.694 1.000 0.667 CB 1.451 24 residues pruned to eliminate duplicates Z: 15 23.844 1.932 0.978 0.848 1.000 0.643 CB 1.236 15 residues pruned to eliminate duplicates Z: 22 27.585 1.960 0.919 0.631 0.952 0.524 CB 1.485 22 residues pruned to eliminate duplicates Z: 15 22.255 1.957 0.858 0.781 0.929 0.357 CB 1.375 15 residues pruned to eliminate duplicates Z: 24 20.393 1.869 0.892 0.560 0.826 0.435 CB 1.373 24 residues pruned to eliminate duplicates Z: 38 28.107 1.881 0.695 0.596 0.973 0.568 CB 1.359 38 residues pruned to eliminate duplicates Z: 16 8.136 1.643 0.591 0.439 0.867 0.600 CB 0.987 16 residues pruned to eliminate duplicates Z: 7 7.816 1.733 0.247 0.566 1.000 0.500 CA 1.386 7 residues pruned to eliminate duplicates Z: 10 5.410 1.639 0.422 0.344 0.778 0.556 CB 1.178 10 residues pruned to eliminate duplicates Z: 12 11.669 1.742 0.307 0.896 1.000 0.909 CA 1.107 12 residues pruned to eliminate duplicates Z: 21 12.161 1.718 0.512 0.624 0.900 0.800 CB 1.035 21 residues pruned to eliminate duplicates Z: 14 10.869 1.674 0.432 0.626 0.923 0.538 CB 1.209 14 residues pruned to eliminate duplicates Z: 14 14.755 1.803 0.598 0.640 1.000 0.692 CB 1.246 14 residues pruned to eliminate duplicates Z: 12 8.853 1.638 0.438 0.493 1.000 0.545 CA 1.141 12 residues pruned to eliminate duplicates Z: 15 9.028 1.700 0.490 0.583 0.929 0.571 CB 0.948 15 residues pruned to eliminate duplicates Z: 11 12.078 1.810 0.498 0.785 1.000 0.600 CB 1.097 11 residues pruned to eliminate duplicates Z: 13 13.728 1.770 0.607 0.694 0.917 0.500 CB 1.273 13 residues pruned to eliminate duplicates Z: 23 12.328 1.723 0.505 0.564 0.864 0.455 CB 1.103 24 residues pruned to eliminate duplicates Z: 11 13.253 1.799 0.706 0.866 0.900 0.700 CB 1.111 11 residues pruned to eliminate duplicates Z: 12 15.424 1.739 0.825 0.587 1.000 0.727 CA 1.348 12 residues pruned to eliminate duplicates Z: 6 4.824 1.368 0.876 0.408 1.000 0.800 CA 0.926 6 residues pruned to eliminate duplicates Z: 10 12.588 1.786 0.942 0.571 0.889 0.667 CB 1.271 10 residues pruned to eliminate duplicates Z: 10 10.498 1.687 0.836 0.665 0.778 0.778 CA 1.247 10 residues pruned to eliminate duplicates Z: 13 10.911 1.649 0.722 0.404 0.917 0.667 CB 1.339 13 residues pruned to eliminate duplicates Z: 9 13.501 1.816 0.764 0.896 1.000 1.000 CA 1.067 9 residues pruned to eliminate duplicates Z: 10 9.328 1.813 0.399 0.679 1.000 0.778 CA 1.040 10 residues pruned to eliminate duplicates Z: 11 9.947 1.818 0.526 0.719 0.900 0.600 CB 1.033 11 residues pruned to eliminate duplicates Z: 12 10.271 1.703 0.764 0.656 0.909 0.727 CA 0.981 12 residues pruned to eliminate duplicates Z: 11 13.994 1.790 0.942 0.725 1.000 0.700 CA 1.039 11 residues pruned to eliminate duplicates Z: 22 19.591 1.754 0.799 0.681 0.952 0.810 CA 1.204 22 residues pruned to eliminate duplicates Z: 10 14.049 1.813 0.902 0.809 1.000 0.778 CB 1.037 10 residues pruned to eliminate duplicates Z: 11 10.114 1.725 0.684 0.801 0.900 0.800 CB 0.941 11 residues pruned to eliminate duplicates Z: 13 15.704 1.705 0.820 0.882 1.000 0.833 CB 1.058 13 residues pruned to eliminate duplicates Z: 13 15.464 1.718 0.985 0.856 0.917 0.667 CA 1.053 13 residues pruned to eliminate duplicates Z: 12 14.588 1.707 0.973 0.934 1.000 0.818 CA 0.911 12 residues pruned to eliminate duplicates Z: 14 16.690 1.691 1.032 0.870 0.923 0.615 CA 1.066 14 residues pruned to eliminate duplicates Z: 10 9.319 1.696 0.707 0.493 0.889 0.556 CB 1.216 9 residues pruned to eliminate duplicates Z: 6 2.464 1.178 1.097 0.408 0.600 0.600 CA 0.819 6 residues pruned to eliminate duplicates Z: 11 3.037 1.609 0.304 0.344 0.700 0.500 CB 0.775 11 residues pruned to eliminate duplicates Z: 7 3.648 1.547 0.587 0.571 0.667 0.500 CB 0.849 7 residues pruned to eliminate duplicates Z: 20 16.942 1.750 0.617 0.590 0.947 0.632 CA 1.330 10 residues pruned to eliminate duplicates Z: 10 9.548 1.709 0.317 0.501 1.000 0.333 CA 1.413 10 residues pruned to eliminate duplicates Z: 11 7.729 1.805 0.153 0.484 0.900 0.400 CB 1.327 11 residues pruned to eliminate duplicates Z: 20 9.852 1.670 0.315 0.356 0.842 0.526 CB 1.428 20 residues pruned to eliminate duplicates Z: 20 16.097 1.727 0.600 0.618 0.895 0.684 CA 1.335 20 residues pruned to eliminate duplicates Z: 12 8.727 1.687 0.569 0.563 0.727 0.545 CB 1.286 12 residues pruned to eliminate duplicates Z: 14 9.369 1.647 0.341 0.486 1.000 0.615 CB 1.193 14 residues pruned to eliminate duplicates Z: 32 14.850 1.740 0.245 0.574 0.903 0.677 CA 1.270 32 residues pruned to eliminate duplicates Z: 20 13.395 1.805 0.427 0.607 0.947 0.789 CA 1.137 20 residues pruned to eliminate duplicates Z: 17 12.954 1.773 0.691 0.440 0.875 0.625 CA 1.313 15 residues pruned to eliminate duplicates Z: 18 12.683 1.846 0.459 0.583 0.941 0.765 CA 1.121 18 residues pruned to eliminate duplicates Z: 25 23.278 1.864 0.658 0.705 0.958 0.875 CA 1.332 25 residues pruned to eliminate duplicates Z: 35 14.777 1.774 0.377 0.413 0.853 0.588 CA 1.332 36 residues pruned to eliminate duplicates Z: 8 8.783 1.743 0.663 0.629 1.000 0.714 CA 1.015 Z: 24 20.968 1.782 0.470 0.815 1.000 0.826 CB 1.270 32 residues pruned to eliminate duplicates Z: 26 20.779 1.879 0.574 0.670 0.960 0.800 CA 1.251 26 residues pruned to eliminate duplicates Z: 29 20.966 1.832 0.588 0.640 0.857 0.714 CB 1.394 29 residues pruned to eliminate duplicates Z: 28 19.336 1.792 0.576 0.658 0.815 0.667 CB 1.396 28 residues pruned to eliminate duplicates Z: 31 19.296 1.771 0.504 0.701 0.900 0.667 CB 1.223 31 residues pruned to eliminate duplicates Z: 26 25.828 1.887 0.684 0.753 0.920 0.720 CB 1.409 26 residues pruned to eliminate duplicates Z: 28 23.056 1.852 0.642 0.679 0.926 0.667 CA 1.336 28 residues pruned to eliminate duplicates Z: 30 23.632 1.835 0.650 0.695 0.897 0.724 CB 1.354 30 residues pruned to eliminate duplicates Z: 29 21.064 1.811 0.616 0.708 0.893 0.643 CB 1.262 29 residues pruned to eliminate duplicates Z: 29 18.531 1.804 0.475 0.677 0.893 0.643 CB 1.253 29 residues pruned to eliminate duplicates Z: 30 20.349 1.734 0.579 0.656 0.931 0.655 CB 1.282 30 residues pruned to eliminate duplicates Z: 29 22.694 1.864 0.592 0.650 0.893 0.643 CB 1.407 29 residues pruned to eliminate duplicates Z: 18 14.738 1.815 0.533 0.718 0.941 0.647 CB 1.121 18 residues pruned to eliminate duplicates Z: 45 21.038 1.752 0.484 0.612 0.909 0.477 CB 1.207 38 residues pruned to eliminate duplicates Z: 23 22.839 1.840 0.611 0.862 1.000 0.727 CB 1.206 23 residues pruned to eliminate duplicates Z: 42 20.017 1.779 0.401 0.648 0.927 0.585 CB 1.178 42 residues pruned to eliminate duplicates Z: 33 18.150 1.772 0.473 0.635 0.906 0.531 CB 1.196 33 residues pruned to eliminate duplicates Z: 22 13.718 1.776 0.580 0.553 0.857 0.619 CB 1.181 22 residues pruned to eliminate duplicates Z: 6 3.094 1.530 0.192 0.438 0.800 0.600 CB 1.011 6 residues pruned to eliminate duplicates Z: 18 6.710 1.601 0.319 0.392 0.882 0.294 CB 0.979 19 residues pruned to eliminate duplicates Z: 15 5.280 1.537 0.469 0.375 0.786 0.500 CB 0.909 15 residues pruned to eliminate duplicates Z: 18 7.163 1.612 0.414 0.545 0.882 0.588 CB 0.827 17 residues pruned to eliminate duplicates Z: 18 6.794 1.606 0.400 0.488 0.882 0.588 CB 0.841 18 residues pruned to eliminate duplicates Z: 12 5.743 1.693 0.205 0.377 0.818 0.545 CB 1.183 12 residues pruned to eliminate duplicates Z: 13 7.020 1.634 0.473 0.403 1.000 0.333 CB 0.932 13 residues pruned to eliminate duplicates Z: 15 6.668 1.578 0.209 0.418 0.929 0.429 CB 1.096 15 residues pruned to eliminate duplicates Z: 18 7.664 1.670 0.442 0.438 0.824 0.471 CB 0.999 18 residues pruned to eliminate duplicates Z: 13 5.628 1.610 0.137 0.417 1.000 0.417 CB 0.968 13 residues pruned to eliminate duplicates Z: 46 20.058 1.708 0.655 0.543 0.800 0.556 CB 1.268 46 residues pruned to eliminate duplicates Z: 41 18.987 1.745 0.614 0.576 0.875 0.550 CB 1.132 43 residues pruned to eliminate duplicates Z: 12 6.677 1.573 0.301 0.497 0.909 0.636 CB 1.085 12 residues pruned to eliminate duplicates Z: 13 12.613 1.753 0.466 0.541 1.000 0.667 CB 1.361 13 residues pruned to eliminate duplicates Z: 12 11.088 1.779 0.542 0.500 0.909 0.727 CA 1.341 12 residues pruned to eliminate duplicates Z: 13 13.143 1.760 0.429 0.609 1.000 0.917 CB 1.360 3 residues pruned to eliminate duplicates Z: 6 2.981 1.455 0.720 0.326 0.800 0.400 CA 0.806 6 residues pruned to eliminate duplicates Z: 14 9.359 1.658 0.406 0.423 1.000 0.615 CA 1.207 14 residues pruned to eliminate duplicates Z: 15 10.847 1.710 0.506 0.411 0.929 0.429 CB 1.331 15 residues pruned to eliminate duplicates Z: 17 7.244 1.610 0.415 0.375 0.750 0.562 CB 1.211 17 residues pruned to eliminate duplicates Z: 15 11.284 1.695 0.415 0.514 1.000 0.786 CA 1.240 13 residues pruned to eliminate duplicates Z: 12 11.376 1.780 0.732 0.862 0.909 0.545 CA 0.899 12 residues pruned to eliminate duplicates Z: 43 22.326 1.870 0.534 0.542 0.976 0.619 CB 1.180 43 residues pruned to eliminate duplicates Z: 42 26.352 1.904 0.689 0.617 1.000 0.683 CB 1.146 42 residues pruned to eliminate duplicates Z: 37 24.670 1.906 0.715 0.621 0.972 0.583 CB 1.154 37 residues pruned to eliminate duplicates Z: 43 25.604 1.854 0.714 0.594 0.976 0.524 CB 1.163 43 residues pruned to eliminate duplicates Z: 42 24.357 1.878 0.700 0.605 0.976 0.561 CB 1.106 42 residues pruned to eliminate duplicates Z: 41 19.851 1.763 0.620 0.508 0.900 0.550 CB 1.212 41 residues pruned to eliminate duplicates Z: 13 16.058 1.827 0.741 0.640 1.000 0.667 CB 1.278 Z: 6 2.300 1.449 0.170 0.308 0.800 0.600 N 0.939 6 residues pruned to eliminate duplicates Z: 9 10.675 1.817 0.528 0.552 1.000 0.625 CB 1.293 9 residues pruned to eliminate duplicates Z: 15 10.951 1.689 0.521 0.529 1.000 0.786 CB 1.107 15 residues pruned to eliminate duplicates Z: 17 6.715 1.485 0.422 0.385 0.812 0.625 CB 1.105 9 residues pruned to eliminate duplicates Z: 6 4.697 1.538 0.316 0.344 1.000 0.800 CA 1.229 Z: 7 3.690 1.519 0.414 0.306 1.000 0.667 CB 0.870 13 residues pruned to eliminate duplicates Z: 41 22.531 1.928 0.350 0.606 1.000 0.775 CA 1.237 41 residues pruned to eliminate duplicates Z: 31 19.494 1.926 0.388 0.529 1.000 0.567 CB 1.295 31 residues pruned to eliminate duplicates Z: 40 19.981 1.868 0.436 0.528 0.974 0.538 CA 1.191 40 residues pruned to eliminate duplicates Z: 21 9.983 1.820 0.229 0.433 1.000 0.650 CB 1.070 21 residues pruned to eliminate duplicates Z: 38 13.967 1.771 0.410 0.431 0.865 0.541 CA 1.142 38 residues pruned to eliminate duplicates Z: 38 20.354 1.872 0.390 0.571 0.973 0.541 CB 1.234 38 residues pruned to eliminate duplicates Z: 51 25.949 1.905 0.514 0.572 0.980 0.720 CA 1.211 51 residues pruned to eliminate duplicates Z: 10 9.948 1.876 0.247 0.809 0.889 0.778 CA 1.218 10 residues pruned to eliminate duplicates Z: 41 26.086 1.907 0.578 0.604 1.000 0.700 CB 1.241 41 residues pruned to eliminate duplicates Z: 19 15.743 1.896 0.434 0.621 0.944 0.500 CA 1.290 19 residues pruned to eliminate duplicates Z: 32 17.581 1.798 0.596 0.506 0.839 0.419 CA 1.304 32 residues pruned to eliminate duplicates Z: 20 14.915 1.862 0.594 0.620 0.947 0.579 CB 1.087 20 residues pruned to eliminate duplicates Z: 42 20.339 1.880 0.478 0.532 0.902 0.561 CB 1.228 42 residues pruned to eliminate duplicates Z: 35 17.787 1.853 0.533 0.553 0.882 0.647 CB 1.156 35 residues pruned to eliminate duplicates Z: 43 23.634 1.876 0.583 0.577 0.976 0.619 CB 1.168 43 residues pruned to eliminate duplicates Z: 54 33.062 1.911 0.674 0.646 0.906 0.547 CA 1.368 105 residues pruned to eliminate duplicates Z: 10 6.217 1.916 0.359 0.410 0.889 0.444 CB 0.984 Z: 6 4.045 1.386 0.943 0.493 0.800 0.600 N 0.846 7 residues pruned to eliminate duplicates Z: 6 4.048 1.456 0.848 0.385 1.000 0.800 CB 0.760 5 residues pruned to eliminate duplicates Z: 14 19.552 1.897 0.387 0.832 1.000 0.923 CA 1.547 13 residues pruned to eliminate duplicates Z: 15 16.448 1.836 0.439 0.792 0.857 0.643 CB 1.502 15 residues pruned to eliminate duplicates Z: 42 27.893 1.776 0.647 0.703 1.000 0.634 CB 1.238 44 residues pruned to eliminate duplicates Z: 13 16.339 1.911 0.288 0.924 1.000 1.000 CA 1.346 13 residues pruned to eliminate duplicates Z: 35 23.324 1.861 0.754 0.530 0.824 0.529 CB 1.445 35 residues pruned to eliminate duplicates Z: 14 16.952 1.994 0.491 0.691 0.846 0.615 CA 1.570 14 residues pruned to eliminate duplicates Z: 15 16.947 1.959 0.519 0.650 0.857 0.643 CA 1.544 15 residues pruned to eliminate duplicates Z: 14 13.449 1.901 0.350 0.650 0.923 0.769 CA 1.369 14 residues pruned to eliminate duplicates Z: 40 23.261 1.769 0.703 0.625 0.846 0.513 CB 1.299 40 residues pruned to eliminate duplicates Z: 27 16.377 1.831 0.626 0.497 0.808 0.423 CA 1.340 27 residues pruned to eliminate duplicates Z: 20 19.456 1.884 0.626 0.545 0.947 0.421 CB 1.472 20 residues pruned to eliminate duplicates Z: 18 14.398 1.983 0.276 0.525 0.941 0.647 CA 1.431 18 residues pruned to eliminate duplicates Z: 85 31.376 1.806 0.579 0.516 0.869 0.595 CB 1.359 138 residues pruned to eliminate duplicates Z: 47 21.211 1.750 0.603 0.497 0.891 0.457 CB 1.256 Z: 7 6.319 1.607 0.870 0.452 0.833 0.500 CB 1.082 Z: 12 7.618 1.449 0.560 0.884 1.000 0.909 CB 0.734 12 residues pruned to eliminate duplicates Z: 25 11.538 1.563 0.624 0.572 0.875 0.542 CB 0.989 25 residues pruned to eliminate duplicates Z: 8 6.746 1.456 0.818 0.879 1.000 0.429 CB 0.699 7 residues pruned to eliminate duplicates Z: 14 11.821 1.437 0.988 0.888 1.000 0.538 CB 0.827 14 residues pruned to eliminate duplicates Z: 8 6.130 1.349 0.836 0.731 1.000 0.286 CB 0.760 8 residues pruned to eliminate duplicates Z: 14 7.869 1.392 1.003 0.624 0.846 0.000 CB 0.823 14 residues pruned to eliminate duplicates Z: 6 3.941 1.393 0.750 0.758 0.800 0.400 CB 0.718 6 residues pruned to eliminate duplicates Z: 23 14.888 1.612 0.609 0.628 0.955 0.455 CB 1.137 23 residues pruned to eliminate duplicates Z: 11 8.913 1.507 0.927 0.916 1.000 0.500 CB 0.686 11 residues pruned to eliminate duplicates Z: 9 3.373 1.433 0.820 0.747 0.750 0.375 CB 0.489 9 residues pruned to eliminate duplicates Z: 25 12.892 1.729 0.307 0.592 0.833 0.542 CB 1.278 25 residues pruned to eliminate duplicates Z: 21 14.800 1.748 0.431 0.621 0.950 0.600 CB 1.242 21 residues pruned to eliminate duplicates Z: 23 12.403 1.666 0.446 0.585 0.818 0.545 CB 1.237 23 residues pruned to eliminate duplicates Z: 22 13.865 1.718 0.410 0.637 0.857 0.619 CB 1.282 22 residues pruned to eliminate duplicates Z: 17 13.645 1.745 0.544 0.606 0.875 0.625 CA 1.308 17 residues pruned to eliminate duplicates Z: 24 15.722 1.759 0.488 0.584 0.870 0.522 CB 1.329 24 residues pruned to eliminate duplicates Z: 22 16.599 1.674 0.706 0.651 0.905 0.571 CB 1.218 22 residues pruned to eliminate duplicates Z: 25 15.493 1.686 0.455 0.638 0.917 0.583 CB 1.236 25 residues pruned to eliminate duplicates Z: 22 14.277 1.658 0.587 0.536 0.810 0.476 CB 1.411 22 residues pruned to eliminate duplicates Z: 23 9.093 1.704 0.476 0.319 0.773 0.364 CB 1.218 23 residues pruned to eliminate duplicates Z: 15 6.442 1.743 0.237 0.264 0.714 0.357 CB 1.463 15 residues pruned to eliminate duplicates Z: 36 16.269 1.594 0.561 0.608 0.886 0.486 CB 1.127 36 residues pruned to eliminate duplicates Z: 29 13.922 1.569 0.524 0.590 0.857 0.500 CB 1.178 29 residues pruned to eliminate duplicates Z: 20 16.944 1.701 0.636 0.657 0.947 0.526 CA 1.275 20 residues pruned to eliminate duplicates Z: 22 16.403 1.653 0.449 0.668 0.952 0.571 CB 1.343 22 residues pruned to eliminate duplicates Z: 13 7.139 1.627 0.814 0.188 0.833 0.250 CB 1.218 13 residues pruned to eliminate duplicates Z: 34 12.812 1.559 0.555 0.551 0.848 0.424 CB 1.032 34 residues pruned to eliminate duplicates Z: 11 5.372 1.591 0.469 0.265 0.900 0.600 CA 1.055 6 1.541 1.148 0.185 0.308 1.000 0.400 CB 0.627 ? Z: 6 4.512 1.619 0.811 0.318 0.800 0.400 CB 1.051 6 residues pruned to eliminate duplicates Z: 11 16.382 1.894 0.939 0.632 0.900 0.800 CA 1.385 11 residues pruned to eliminate duplicates Z: 11 12.071 1.678 0.818 0.604 0.900 0.900 N 1.260 11 residues pruned to eliminate duplicates Z: 10 13.865 1.843 0.957 0.700 0.889 0.778 CA 1.202 9 residues pruned to eliminate duplicates Z: 18 21.729 1.852 0.603 0.840 1.000 0.706 CA 1.325 18 residues pruned to eliminate duplicates Z: 18 21.901 1.913 0.701 0.767 0.941 0.882 CA 1.369 18 residues pruned to eliminate duplicates Z: 26 20.811 1.832 0.792 0.649 0.920 0.680 CB 1.199 26 residues pruned to eliminate duplicates Z: 23 19.629 1.909 0.626 0.687 0.864 0.636 CA 1.315 23 residues pruned to eliminate duplicates Z: 21 19.669 1.894 0.667 0.713 0.850 0.750 CA 1.351 21 residues pruned to eliminate duplicates Z: 27 18.547 1.796 0.705 0.625 0.885 0.615 CB 1.194 27 residues pruned to eliminate duplicates Z: 21 20.357 1.898 0.716 0.702 0.900 0.600 CB 1.292 21 residues pruned to eliminate duplicates Z: 26 18.273 1.822 0.556 0.614 0.920 0.560 CB 1.258 26 residues pruned to eliminate duplicates Z: 14 24.762 2.052 0.877 0.861 1.000 0.923 CA 1.310 14 residues pruned to eliminate duplicates Z: 16 21.393 1.948 0.870 0.757 0.933 0.800 CA 1.292 16 residues pruned to eliminate duplicates Z: 25 19.118 1.847 0.604 0.665 0.958 0.750 CB 1.180 25 residues pruned to eliminate duplicates Z: 24 18.162 1.822 0.856 0.642 0.826 0.435 CB 1.187 24 residues pruned to eliminate duplicates Z: 17 23.027 2.016 0.737 0.768 0.938 0.688 CA 1.383 17 residues pruned to eliminate duplicates Z: 23 31.165 1.958 0.942 0.817 0.955 0.727 CA 1.391 23 residues pruned to eliminate duplicates Z: 30 39.549 1.996 0.941 0.857 1.000 0.621 CB 1.397 30 residues pruned to eliminate duplicates Z: 38 38.560 1.926 0.866 0.823 0.973 0.676 CB 1.371 38 residues pruned to eliminate duplicates Z: 34 27.668 1.885 0.898 0.686 0.879 0.576 CA 1.292 34 residues pruned to eliminate duplicates Z: 26 28.392 1.952 0.802 0.646 1.000 0.760 CA 1.409 26 residues pruned to eliminate duplicates Z: 26 27.902 1.981 0.771 0.721 0.920 0.800 CA 1.416 26 residues pruned to eliminate duplicates Z: 30 33.726 1.969 0.814 0.766 0.931 0.862 CB 1.488 30 residues pruned to eliminate duplicates Z: 24 28.149 1.935 0.819 0.781 0.913 0.696 CB 1.427 36 residues pruned to eliminate duplicates Z: 46 35.298 1.919 0.818 0.629 0.911 0.667 CA 1.467 100 residues pruned to eliminate duplicates Z: 27 32.085 1.947 0.847 0.662 0.962 0.808 CA 1.566 27 residues pruned to eliminate duplicates Z: 35 33.644 1.885 0.768 0.707 0.971 0.765 CB 1.478 35 residues pruned to eliminate duplicates Z: 26 30.802 1.939 0.848 0.732 0.960 0.600 CA 1.454 26 residues pruned to eliminate duplicates Z: 32 38.147 1.982 0.845 0.740 1.000 0.839 CA 1.511 32 residues pruned to eliminate duplicates Z: 26 33.365 1.965 1.034 0.729 0.960 0.720 CA 1.416 26 residues pruned to eliminate duplicates Z: 8 8.716 1.795 0.684 0.457 0.857 0.571 CA 1.328 8 residues pruned to eliminate duplicates Z: 41 20.090 1.769 0.593 0.580 0.900 0.475 CB 1.159 41 residues pruned to eliminate duplicates Z: 34 34.357 1.919 0.927 0.700 0.909 0.758 CA 1.483 34 residues pruned to eliminate duplicates Z: 31 32.199 1.925 0.853 0.756 0.967 0.800 CA 1.358 31 residues pruned to eliminate duplicates Z: 19 9.623 1.667 0.508 0.519 0.944 0.556 CB 0.938 19 residues pruned to eliminate duplicates Z: 22 26.308 1.923 0.860 0.828 1.000 0.667 CA 1.209 22 residues pruned to eliminate duplicates Z: 16 15.261 1.935 0.601 0.612 1.000 0.867 CA 1.144 22 residues pruned to eliminate duplicates Z: 17 18.259 1.849 0.876 0.589 1.000 0.875 CB 1.208 17 residues pruned to eliminate duplicates Z: 31 28.042 1.901 0.725 0.710 0.967 0.733 CA 1.335 31 residues pruned to eliminate duplicates Z: 49 32.876 1.912 0.779 0.649 0.938 0.708 CA 1.295 100 residues pruned to eliminate duplicates Z: 26 25.026 2.018 0.641 0.736 1.000 0.800 CA 1.223 26 residues pruned to eliminate duplicates Z: 28 30.929 1.997 0.878 0.815 0.963 0.852 CA 1.253 28 residues pruned to eliminate duplicates Z: 28 29.024 1.997 0.762 0.814 0.963 0.852 CA 1.254 28 residues pruned to eliminate duplicates Z: 28 29.273 1.991 0.757 0.814 1.000 0.852 CA 1.226 28 residues pruned to eliminate duplicates Z: 28 31.967 1.983 0.889 0.805 0.963 0.815 CA 1.307 28 residues pruned to eliminate duplicates Z: 22 21.948 1.846 0.930 0.737 0.857 0.667 CB 1.269 22 residues pruned to eliminate duplicates Z: 17 29.652 1.993 1.133 0.860 0.938 0.562 CB 1.368 17 residues pruned to eliminate duplicates Z: 27 36.762 2.023 1.031 0.806 0.962 0.808 CB 1.398 27 residues pruned to eliminate duplicates Z: 17 27.447 1.948 1.068 0.896 1.000 0.500 CB 1.220 17 residues pruned to eliminate duplicates Z: 16 29.621 2.069 0.890 0.928 1.000 1.000 CA 1.370 16 residues pruned to eliminate duplicates Z: 38 22.752 1.909 0.519 0.610 0.919 0.568 CB 1.264 38 residues pruned to eliminate duplicates Z: 28 32.131 2.029 0.726 0.798 1.000 0.741 CA 1.360 28 residues pruned to eliminate duplicates Z: 40 22.961 1.917 0.501 0.609 0.872 0.641 CA 1.322 41 residues pruned to eliminate duplicates Z: 9 5.662 1.469 0.376 0.659 0.875 0.500 CB 0.977 9 residues pruned to eliminate duplicates Z: 42 31.049 1.913 0.688 0.680 0.951 0.707 CA 1.338 42 residues pruned to eliminate duplicates Z: 21 15.102 1.909 0.522 0.521 0.900 0.550 CB 1.264 22 residues pruned to eliminate duplicates Z: 7 6.814 1.771 0.427 0.818 1.000 0.333 CA 0.835 7 residues pruned to eliminate duplicates Z: 24 11.925 1.811 0.256 0.470 0.870 0.391 CA 1.296 24 residues pruned to eliminate duplicates Z: 40 33.638 1.963 0.811 0.721 0.974 0.718 CA 1.273 40 residues pruned to eliminate duplicates Z: 25 15.669 1.796 0.461 0.542 0.917 0.542 CB 1.277 23 residues pruned to eliminate duplicates Z: 6 3.093 1.428 0.443 0.287 1.000 0.600 CA 0.852 6 residues pruned to eliminate duplicates Z: 19 11.333 1.874 0.493 0.357 0.833 0.444 CB 1.337 19 residues pruned to eliminate duplicates Z: 11 5.561 1.709 0.492 0.415 0.700 0.500 CB 1.076 11 residues pruned to eliminate duplicates Z: 17 10.292 1.872 0.395 0.373 0.875 0.500 CB 1.290 17 residues pruned to eliminate duplicates Z: 18 9.514 1.798 0.267 0.412 0.882 0.412 CA 1.258 18 residues pruned to eliminate duplicates Z: 20 13.012 1.829 0.510 0.445 0.947 0.684 CB 1.207 20 residues pruned to eliminate duplicates Z: 15 11.506 1.800 0.421 0.521 1.000 0.571 CB 1.178 15 residues pruned to eliminate duplicates Z: 17 9.140 1.662 0.459 0.465 0.938 0.625 CB 1.041 17 residues pruned to eliminate duplicates Z: 15 11.716 1.760 0.487 0.468 1.000 0.643 CB 1.237 15 residues pruned to eliminate duplicates Z: 13 12.166 1.813 0.443 0.544 1.000 0.750 CB 1.285 13 residues pruned to eliminate duplicates Z: 15 9.052 1.766 0.448 0.552 0.929 0.571 CB 0.968 15 residues pruned to eliminate duplicates Z: 18 16.121 1.851 0.625 0.546 1.000 0.706 CB 1.242 18 residues pruned to eliminate duplicates Z: 6 8.977 1.661 0.843 0.496 1.000 1.000 C 1.317 Z: 6 8.192 1.624 1.032 0.404 1.000 0.600 CA 1.227 5 residues pruned to eliminate duplicates Z: 19 23.543 2.109 0.551 0.681 0.944 0.611 CB 1.521 Z: 20 23.891 1.991 0.650 0.667 1.000 0.684 CB 1.429 20 residues pruned to eliminate duplicates Z: 16 18.856 2.048 0.309 0.879 1.000 0.800 CB 1.317 16 residues pruned to eliminate duplicates Z: 29 31.022 2.099 0.765 0.618 0.964 0.750 CB 1.468 26 residues pruned to eliminate duplicates Z: 17 17.056 2.029 0.372 0.871 1.000 0.938 CB 1.117 17 residues pruned to eliminate duplicates Z: 27 26.006 2.088 0.562 0.617 0.923 0.654 CB 1.516 27 residues pruned to eliminate duplicates Z: 31 26.337 2.015 0.630 0.577 0.900 0.533 CB 1.511 31 residues pruned to eliminate duplicates Z: 31 26.558 2.007 0.647 0.551 0.933 0.633 CB 1.495 31 residues pruned to eliminate duplicates Z: 16 19.049 2.038 0.459 0.869 1.000 0.800 CB 1.208 16 residues pruned to eliminate duplicates Z: 28 28.857 2.085 0.768 0.574 0.926 0.556 CB 1.515 29 residues pruned to eliminate duplicates Z: 17 23.571 2.054 0.693 0.830 1.000 0.562 CB 1.274 17 residues pruned to eliminate duplicates Z: 26 30.853 2.134 0.900 0.614 0.960 0.560 CB 1.423 26 residues pruned to eliminate duplicates Z: 28 30.119 2.081 0.812 0.597 0.926 0.519 CB 1.514 28 residues pruned to eliminate duplicates Z: 18 22.108 2.013 0.758 0.721 1.000 0.706 CB 1.241 18 residues pruned to eliminate duplicates Z: 37 29.672 2.035 0.624 0.603 0.944 0.694 CB 1.436 28 residues pruned to eliminate duplicates Z: 8 11.844 2.015 0.729 0.407 0.857 0.429 CB 1.652 8 residues pruned to eliminate duplicates Z: 26 34.372 2.159 0.793 0.662 1.000 0.640 CB 1.528 27 residues pruned to eliminate duplicates Z: 6 3.825 1.651 1.180 0.394 0.800 0.800 CA 0.665 Z: 6 3.536 1.644 0.489 0.458 0.800 0.400 CA 0.843 Z: 10 5.417 1.432 0.293 0.828 0.889 0.556 CA 0.826 9 residues pruned to eliminate duplicates Z: 17 8.794 1.621 0.288 0.534 0.875 0.562 N 1.164 17 residues pruned to eliminate duplicates Z: 8 4.903 1.457 0.230 0.698 0.857 0.571 CA 1.007 8 residues pruned to eliminate duplicates Z: 12 6.475 1.398 0.308 0.688 0.909 0.455 N 0.989 12 residues pruned to eliminate duplicates Z: 9 3.027 1.321 0.331 0.525 0.875 0.625 CA 0.679 9 residues pruned to eliminate duplicates Z: 10 7.111 1.393 0.522 0.787 1.000 0.444 CA 0.868 10 residues pruned to eliminate duplicates Z: 9 7.908 1.541 0.421 0.832 1.000 0.625 CA 0.958 9 residues pruned to eliminate duplicates Z: 11 6.933 1.734 0.212 0.420 0.900 0.600 CA 1.260 11 residues pruned to eliminate duplicates Z: 19 7.937 1.692 0.178 0.542 0.833 0.389 CB 1.081 19 residues pruned to eliminate duplicates Z: 19 11.819 1.679 0.387 0.564 0.944 0.500 CA 1.190 19 residues pruned to eliminate duplicates Z: 27 13.767 1.788 0.473 0.474 0.885 0.538 CB 1.190 27 residues pruned to eliminate duplicates Z: 28 16.031 1.733 0.498 0.504 0.926 0.593 CB 1.277 28 residues pruned to eliminate duplicates Z: 28 13.959 1.756 0.404 0.557 0.852 0.593 CB 1.210 28 residues pruned to eliminate duplicates Z: 19 12.685 1.682 0.436 0.601 0.944 0.667 CA 1.190 19 residues pruned to eliminate duplicates Z: 19 10.003 1.721 0.445 0.539 0.778 0.389 CB 1.173 19 residues pruned to eliminate duplicates Z: 13 9.553 1.853 0.650 0.355 0.917 0.500 CB 1.151 13 residues pruned to eliminate duplicates Z: 12 11.294 1.814 0.556 0.422 0.909 0.636 CA 1.440 12 residues pruned to eliminate duplicates Z: 11 10.367 1.808 0.710 0.366 0.900 0.500 CB 1.361 11 residues pruned to eliminate duplicates Z: 12 16.416 1.947 0.658 0.448 1.000 0.545 CA 1.618 12 residues pruned to eliminate duplicates Z: 21 14.774 1.834 0.595 0.425 0.850 0.500 CB 1.436 12 residues pruned to eliminate duplicates Z: 6 3.760 1.517 0.933 0.294 0.800 0.000 CA 0.903 6 residues pruned to eliminate duplicates Z: 10 13.953 2.050 0.801 0.401 0.889 0.444 CB 1.573 10 residues pruned to eliminate duplicates Z: 12 11.213 1.845 0.918 0.390 0.909 0.545 CB 1.181 12 residues pruned to eliminate duplicates Z: 15 17.548 1.939 0.628 0.533 1.000 0.714 CB 1.438 15 residues pruned to eliminate duplicates Z: 7 4.987 1.734 0.505 0.584 0.833 0.500 CA 0.864 444 residues left after pruning, divided into chains as follows: A: 11 B: 7 C: 6 D: 15 E: 25 F: 46 G: 76 H: 8 I: 8 J: 10 K: 41 L: 113 M: 36 N: 36 O: 6 CC for partial structure against native data = 29.59 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.422, Connect. = 0.691 for dens.mod. cycle 1 = 0.300, Contrast = 0.483, Connect. = 0.718 for dens.mod. cycle 2 = 0.300, Contrast = 0.558, Connect. = 0.747 for dens.mod. cycle 3 = 0.300, Contrast = 0.561, Connect. = 0.748 for dens.mod. cycle 4 = 0.300, Contrast = 0.567, Connect. = 0.751 for dens.mod. cycle 5 = 0.300, Contrast = 0.570, Connect. = 0.754 for dens.mod. cycle 6 = 0.300, Contrast = 0.574, Connect. = 0.756 for dens.mod. cycle 7 = 0.300, Contrast = 0.576, Connect. = 0.758 for dens.mod. cycle 8 = 0.300, Contrast = 0.578, Connect. = 0.759 for dens.mod. cycle 9 = 0.300, Contrast = 0.579, Connect. = 0.760 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2662 peaks > 0.5 sigma used to seed fragment search Space for about 763 unique residues taking solvent into account 635 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 34 29.927 1.915 0.589 0.906 0.939 0.909 CA 1.297 B: 19 19.982 1.836 0.427 0.911 1.000 0.944 CB 1.274 17 residues pruned to eliminate duplicates C: 14 12.501 1.941 0.720 0.385 0.923 0.385 CB 1.271 D: 48 36.128 1.881 0.740 0.881 0.957 0.617 CA 1.218 36 residues pruned to eliminate duplicates E: 48 32.265 1.873 0.555 0.916 1.000 0.936 CA 1.141 48 residues pruned to eliminate duplicates F: 12 15.577 2.105 0.254 0.905 1.000 1.000 CA 1.266 G: 18 19.786 2.082 0.466 0.765 0.941 0.765 CB 1.320 H: 16 22.016 1.978 0.635 0.860 0.933 0.867 CA 1.384 I: 16 12.865 1.995 0.001 0.871 1.000 0.800 CB 1.214 16 residues pruned to eliminate duplicates J: 12 20.458 2.038 0.669 0.884 0.909 0.818 CB 1.442 11 residues pruned to eliminate duplicates K: 15 18.443 1.810 0.454 0.826 1.000 0.643 CB 1.413 L: 12 24.626 2.138 0.734 0.901 1.000 1.000 CA 1.429 13 residues pruned to eliminate duplicates M: 40 28.351 1.997 0.565 0.549 0.949 0.513 CB 1.459 18 residues pruned to eliminate duplicates N: 14 24.462 2.028 0.674 0.860 1.000 0.692 CA 1.469 O: 13 14.403 1.975 0.246 0.894 1.000 0.833 CA 1.212 13 residues pruned to eliminate duplicates P: 33 35.455 1.927 0.839 0.872 1.000 0.625 CA 1.289 33 residues pruned to eliminate duplicates Q: 16 19.571 1.739 0.616 0.781 1.000 0.667 CB 1.404 15 residues pruned to eliminate duplicates R: 10 24.144 2.208 0.622 0.880 1.000 0.889 CB 1.629 10 residues pruned to eliminate duplicates S: 17 12.553 1.969 0.743 0.369 0.875 0.562 CB 1.202 11 residues pruned to eliminate duplicates T: 19 17.428 1.742 0.601 0.729 0.833 0.444 CB 1.438 19 residues pruned to eliminate duplicates U: 23 17.084 1.721 0.684 0.655 0.909 0.727 CA 1.197 V: 12 19.376 2.065 0.708 0.808 0.909 0.545 CB 1.394 12 residues pruned to eliminate duplicates W: 17 20.346 1.974 0.639 0.842 1.000 0.625 CB 1.172 17 residues pruned to eliminate duplicates X: 28 21.800 1.868 0.647 0.823 0.852 0.630 CA 1.210 28 residues pruned to eliminate duplicates Y: 37 30.486 1.894 0.664 0.837 0.972 0.778 CA 1.240 37 residues pruned to eliminate duplicates Z: 17 21.527 1.891 0.462 0.877 1.000 0.875 CB 1.414 16 residues pruned to eliminate duplicates Z: 8 11.443 1.814 0.356 0.849 1.000 1.000 CA 1.304 Z: 19 16.226 1.782 0.475 0.772 0.889 0.556 CA 1.287 14 residues pruned to eliminate duplicates Z: 16 17.627 2.026 0.333 0.824 0.933 0.733 CB 1.364 6 residues pruned to eliminate duplicates Z: 12 10.670 1.738 0.237 0.908 1.000 0.909 CA 1.063 Z: 24 16.847 1.858 0.488 0.498 0.913 0.565 CB 1.395 24 residues pruned to eliminate duplicates Z: 20 24.862 2.127 0.693 0.637 0.947 0.579 CA 1.470 12 residues pruned to eliminate duplicates Z: 15 18.719 1.932 0.659 0.827 0.857 0.571 CA 1.372 15 residues pruned to eliminate duplicates Z: 12 11.417 1.745 0.240 0.887 0.909 0.818 CA 1.262 12 residues pruned to eliminate duplicates Z: 24 19.776 1.956 0.728 0.510 0.826 0.609 CB 1.462 24 residues pruned to eliminate duplicates Z: 12 15.718 1.789 0.570 0.809 1.000 0.636 CA 1.289 8 residues pruned to eliminate duplicates Z: 8 9.900 1.856 0.503 0.572 0.857 0.714 CA 1.460 8 residues pruned to eliminate duplicates Z: 18 18.170 1.959 0.614 0.837 0.941 0.765 CB 1.108 18 residues pruned to eliminate duplicates Z: 19 26.209 1.959 0.817 0.842 0.944 0.722 CA 1.369 19 residues pruned to eliminate duplicates Z: 43 21.796 1.887 0.380 0.579 0.929 0.667 CA 1.288 69 residues pruned to eliminate duplicates Z: 21 21.230 1.835 0.582 0.863 0.900 0.600 CB 1.333 Z: 34 23.191 1.940 0.532 0.672 0.879 0.758 CA 1.319 34 residues pruned to eliminate duplicates Z: 10 18.018 1.981 0.546 0.903 1.000 0.889 CB 1.397 10 residues pruned to eliminate duplicates Z: 17 21.145 1.928 0.600 0.839 0.938 0.688 CB 1.364 17 residues pruned to eliminate duplicates Z: 18 25.410 1.887 1.211 0.899 1.000 0.588 CB 1.056 18 residues pruned to eliminate duplicates Z: 40 31.010 1.953 0.705 0.870 0.897 0.769 CA 1.213 40 residues pruned to eliminate duplicates Z: 6 5.800 1.745 0.409 0.461 0.800 0.200 N 1.372 Z: 15 24.817 1.949 0.972 0.853 1.000 0.357 CB 1.275 15 residues pruned to eliminate duplicates Z: 10 9.359 1.659 0.586 0.432 0.889 0.667 CB 1.431 Z: 26 17.407 1.888 0.577 0.533 0.880 0.640 CA 1.286 Z: 40 38.042 1.947 0.881 0.882 1.000 0.846 CA 1.203 40 residues pruned to eliminate duplicates Z: 51 35.635 2.050 0.552 0.667 0.960 0.800 CB 1.414 63 residues pruned to eliminate duplicates Z: 17 8.305 1.739 0.486 0.371 0.750 0.562 CA 1.230 Z: 17 22.036 1.909 0.525 0.859 1.000 0.812 CA 1.392 17 residues pruned to eliminate duplicates Z: 15 19.064 1.905 0.547 0.907 0.929 0.929 CA 1.323 15 residues pruned to eliminate duplicates Z: 8 13.410 1.957 0.793 0.870 0.857 0.714 CB 1.230 8 residues pruned to eliminate duplicates Z: 10 9.666 1.772 0.526 0.790 1.000 0.889 CA 0.923 Z: 17 18.365 1.919 0.356 0.879 1.000 0.875 CA 1.280 17 residues pruned to eliminate duplicates Z: 37 33.197 1.957 0.692 0.858 0.944 0.556 CA 1.302 37 residues pruned to eliminate duplicates Z: 16 23.348 1.864 0.569 0.926 1.000 1.000 CB 1.445 16 residues pruned to eliminate duplicates Z: 19 21.881 1.832 0.524 0.929 1.000 0.889 CA 1.293 18 residues pruned to eliminate duplicates Z: 7 4.894 1.712 0.377 0.422 0.833 0.500 CB 1.103 Z: 16 22.270 1.991 0.553 0.881 0.933 0.867 CA 1.442 16 residues pruned to eliminate duplicates Z: 12 11.098 1.734 0.678 0.545 0.909 0.545 CB 1.211 Z: 20 21.223 2.043 0.721 0.622 0.895 0.632 CA 1.379 22 residues pruned to eliminate duplicates Z: 47 34.909 2.074 0.594 0.604 0.957 0.652 CB 1.474 47 residues pruned to eliminate duplicates Z: 11 13.871 1.584 0.636 0.838 1.000 0.800 CB 1.265 11 residues pruned to eliminate duplicates Z: 16 20.792 1.948 0.824 0.927 1.000 0.800 CA 1.058 16 residues pruned to eliminate duplicates Z: 36 24.668 1.904 0.414 0.898 1.000 0.829 CA 1.108 36 residues pruned to eliminate duplicates Z: 7 4.926 1.798 0.029 0.438 0.833 0.500 CB 1.389 Z: 12 8.350 1.769 0.574 0.553 0.727 0.545 CA 1.180 12 residues pruned to eliminate duplicates Z: 34 38.390 1.959 1.084 0.893 0.939 0.667 CA 1.251 34 residues pruned to eliminate duplicates Z: 16 21.848 1.976 0.733 0.931 1.000 0.933 CA 1.151 16 residues pruned to eliminate duplicates Z: 10 9.296 1.692 0.328 0.828 1.000 0.778 CB 1.038 10 residues pruned to eliminate duplicates Z: 9 5.938 1.622 0.474 0.422 0.875 0.500 O 1.089 Z: 38 31.929 2.028 0.655 0.595 0.973 0.622 CB 1.468 38 residues pruned to eliminate duplicates Z: 16 19.827 1.946 0.732 0.772 0.933 0.733 CB 1.279 16 residues pruned to eliminate duplicates Z: 11 7.145 1.655 0.661 0.426 0.700 0.600 N 1.268 11 residues pruned to eliminate duplicates Z: 11 13.111 1.637 0.636 0.849 0.900 0.800 CB 1.274 11 residues pruned to eliminate duplicates Z: 11 10.246 1.937 0.259 0.846 0.900 0.600 CB 1.097 11 residues pruned to eliminate duplicates Z: 12 9.699 1.948 0.545 0.321 0.909 0.455 CA 1.302 7 residues pruned to eliminate duplicates Z: 19 18.843 1.778 0.502 0.816 0.944 0.556 CB 1.337 19 residues pruned to eliminate duplicates Z: 10 12.774 1.563 0.790 0.820 0.889 0.889 O 1.296 10 residues pruned to eliminate duplicates Z: 17 12.491 1.637 0.632 0.600 0.812 0.500 CB 1.308 8 residues pruned to eliminate duplicates Z: 8 15.160 1.928 0.669 0.846 0.857 0.714 CA 1.543 8 residues pruned to eliminate duplicates Z: 16 20.807 1.969 0.787 0.910 1.000 0.933 CA 1.083 16 residues pruned to eliminate duplicates Z: 15 18.656 2.031 0.542 0.744 0.929 0.571 CB 1.378 15 residues pruned to eliminate duplicates Z: 9 8.342 1.590 0.775 0.559 0.750 0.625 CA 1.316 Z: 12 8.644 1.806 0.527 0.336 0.818 0.455 CA 1.382 12 residues pruned to eliminate duplicates Z: 18 19.600 1.880 0.930 0.908 0.941 0.706 CA 0.989 18 residues pruned to eliminate duplicates Z: 15 19.974 1.976 0.561 0.778 1.000 0.786 CA 1.355 15 residues pruned to eliminate duplicates Z: 7 10.835 1.684 0.858 0.700 0.833 0.833 CA 1.414 Z: 16 29.530 1.971 0.744 0.911 1.000 0.800 CB 1.572 16 residues pruned to eliminate duplicates Z: 8 11.134 1.711 0.745 0.611 0.857 0.714 CB 1.479 8 residues pruned to eliminate duplicates Z: 20 26.999 2.007 0.667 0.843 0.947 0.737 CB 1.455 20 residues pruned to eliminate duplicates Z: 36 34.580 1.961 0.669 0.879 0.943 0.829 CA 1.374 36 residues pruned to eliminate duplicates Z: 11 8.878 1.783 0.569 0.488 0.800 0.500 CB 1.269 Z: 6 4.092 1.708 0.355 0.343 0.800 0.600 CA 1.172 Z: 8 5.358 1.758 0.131 0.746 0.857 0.714 CB 0.954 8 residues pruned to eliminate duplicates Z: 18 26.470 1.909 0.857 0.869 0.941 0.765 CB 1.406 21 residues pruned to eliminate duplicates Z: 17 10.870 1.813 0.386 0.424 0.875 0.625 CA 1.338 18 residues pruned to eliminate duplicates Z: 8 5.256 1.754 0.217 0.373 0.857 0.571 CA 1.243 7 residues pruned to eliminate duplicates Z: 24 19.865 1.837 0.513 0.779 0.870 0.652 CB 1.340 18 residues pruned to eliminate duplicates Z: 8 11.200 1.844 0.598 0.743 0.857 0.857 CA 1.348 Z: 26 19.050 1.788 0.567 0.776 0.840 0.600 CB 1.268 13 residues pruned to eliminate duplicates Z: 10 7.394 1.695 -0.004 0.878 0.889 0.778 CA 1.192 10 residues pruned to eliminate duplicates Z: 15 18.872 2.026 0.641 0.785 0.857 0.571 CA 1.378 15 residues pruned to eliminate duplicates Z: 9 7.839 1.612 0.344 0.627 1.000 0.750 CB 1.135 Z: 17 20.075 1.886 0.518 0.892 0.938 0.625 CB 1.343 17 residues pruned to eliminate duplicates Z: 14 21.472 1.977 1.083 0.800 0.769 0.692 CB 1.446 14 residues pruned to eliminate duplicates Z: 14 12.771 1.649 0.452 0.854 0.923 0.692 CA 1.184 12 residues pruned to eliminate duplicates Z: 16 17.699 1.890 0.617 0.864 1.000 0.667 CA 1.096 15 residues pruned to eliminate duplicates Z: 9 6.488 1.824 0.206 0.507 0.875 0.625 CB 1.183 9 residues pruned to eliminate duplicates Z: 12 14.829 1.756 0.844 0.533 1.000 0.727 CA 1.337 12 residues pruned to eliminate duplicates Z: 20 23.250 1.879 0.638 0.868 1.000 0.684 CB 1.268 20 residues pruned to eliminate duplicates Z: 30 30.082 2.096 0.694 0.612 0.931 0.655 CB 1.520 30 residues pruned to eliminate duplicates Z: 11 19.124 1.846 0.580 0.917 1.000 0.800 CA 1.464 14 residues pruned to eliminate duplicates Z: 30 33.602 1.926 0.915 0.902 0.966 0.759 CA 1.250 31 residues pruned to eliminate duplicates Z: 18 27.143 1.970 0.794 0.843 1.000 0.706 CA 1.388 18 residues pruned to eliminate duplicates Z: 15 21.185 2.004 0.777 0.740 0.857 0.429 CB 1.495 15 residues pruned to eliminate duplicates Z: 14 28.100 2.020 0.866 0.831 1.000 0.615 CB 1.554 14 residues pruned to eliminate duplicates Z: 9 9.621 1.749 0.856 0.558 0.875 0.625 CB 1.132 9 residues pruned to eliminate duplicates Z: 26 25.290 1.899 1.080 0.791 0.720 0.440 CB 1.378 26 residues pruned to eliminate duplicates Z: 6 4.593 1.817 0.315 0.479 0.800 0.600 CB 1.098 6 residues pruned to eliminate duplicates Z: 23 22.823 1.804 0.737 0.835 0.909 0.818 CB 1.280 23 residues pruned to eliminate duplicates Z: 16 22.495 2.101 0.545 0.842 1.000 0.600 CB 1.333 16 residues pruned to eliminate duplicates Z: 13 9.710 1.624 0.227 0.745 0.917 0.750 CB 1.233 13 residues pruned to eliminate duplicates Z: 17 20.520 2.065 0.602 0.835 0.938 0.812 CB 1.238 17 residues pruned to eliminate duplicates Z: 17 14.637 1.708 0.541 0.756 1.000 0.625 CB 1.106 17 residues pruned to eliminate duplicates Z: 22 20.843 1.847 0.625 0.844 0.905 0.762 CB 1.246 22 residues pruned to eliminate duplicates Z: 14 8.414 1.661 0.491 0.485 0.923 0.615 CB 1.036 Z: 15 5.998 1.506 0.520 0.532 0.786 0.571 CB 0.863 13 residues pruned to eliminate duplicates Z: 11 16.443 1.829 0.346 0.909 1.000 0.800 CB 1.499 11 residues pruned to eliminate duplicates Z: 20 19.596 1.874 0.669 0.911 0.947 0.684 CA 1.075 20 residues pruned to eliminate duplicates Z: 39 29.312 2.021 0.616 0.554 0.921 0.605 CA 1.499 39 residues pruned to eliminate duplicates Z: 17 19.989 1.708 0.622 0.824 1.000 0.688 CB 1.363 17 residues pruned to eliminate duplicates Z: 13 13.044 1.743 0.658 0.847 0.917 0.833 CA 1.055 Z: 11 3.174 1.399 0.230 0.183 0.800 0.500 O 1.067 Z: 9 5.832 1.694 0.423 0.788 0.750 0.625 CA 0.885 Z: 34 31.994 1.864 0.917 0.844 0.879 0.485 CB 1.320 34 residues pruned to eliminate duplicates Z: 20 20.328 1.823 0.813 0.859 0.895 0.684 CB 1.160 20 residues pruned to eliminate duplicates Z: 42 32.307 1.889 0.686 0.890 0.976 0.683 CA 1.169 42 residues pruned to eliminate duplicates Z: 6 6.034 1.574 0.252 0.801 1.000 0.800 O 1.053 5 residues pruned to eliminate duplicates Z: 9 9.180 1.677 0.946 0.569 0.875 0.625 CA 1.063 Z: 8 8.916 1.842 0.364 0.514 1.000 0.571 CA 1.322 8 residues pruned to eliminate duplicates Z: 10 12.521 1.784 1.102 0.573 0.778 0.667 N 1.334 9 residues pruned to eliminate duplicates Z: 16 9.984 1.818 0.529 0.377 0.800 0.400 CA 1.323 18 residues pruned to eliminate duplicates Z: 38 32.798 2.061 0.676 0.584 0.946 0.595 CA 1.522 38 residues pruned to eliminate duplicates Z: 10 11.359 1.881 0.552 0.487 0.889 0.667 CA 1.477 10 residues pruned to eliminate duplicates Z: 15 12.585 1.870 0.468 0.508 1.000 0.571 CA 1.216 15 residues pruned to eliminate duplicates Z: 25 16.756 1.692 0.664 0.687 0.958 0.750 CA 1.068 12 residues pruned to eliminate duplicates Z: 13 6.806 1.520 0.582 0.394 0.833 0.750 N 1.096 Z: 14 15.308 1.714 0.809 0.891 1.000 0.615 CA 0.985 13 residues pruned to eliminate duplicates Z: 15 10.107 1.627 0.443 0.467 0.929 0.429 CA 1.281 15 residues pruned to eliminate duplicates Z: 20 12.520 1.637 0.423 0.520 0.947 0.737 CB 1.276 20 residues pruned to eliminate duplicates Z: 12 12.432 1.607 0.806 0.897 1.000 0.909 CA 0.924 12 residues pruned to eliminate duplicates Z: 6 3.409 1.429 0.506 0.687 1.000 1.000 CA 0.597 Z: 38 24.819 2.010 0.514 0.557 0.865 0.568 CA 1.466 38 residues pruned to eliminate duplicates Z: 14 16.071 1.649 0.592 0.905 1.000 0.846 CA 1.209 11 residues pruned to eliminate duplicates Z: 11 12.779 1.674 0.691 0.810 0.900 0.700 CB 1.211 11 residues pruned to eliminate duplicates Z: 15 28.448 2.023 0.907 0.889 1.000 0.714 CB 1.419 15 residues pruned to eliminate duplicates Z: 13 10.308 1.532 0.750 0.565 0.917 0.750 CB 1.137 Z: 26 18.106 1.785 0.627 0.608 0.960 0.800 CA 1.172 18 residues pruned to eliminate duplicates Z: 26 26.983 1.990 0.457 0.924 1.000 0.960 CA 1.307 26 residues pruned to eliminate duplicates Z: 17 21.708 2.035 0.737 0.845 1.000 0.688 CB 1.142 17 residues pruned to eliminate duplicates Z: 13 8.623 1.778 0.780 0.392 0.667 0.500 N 1.324 13 residues pruned to eliminate duplicates Z: 42 34.602 2.086 0.679 0.592 1.000 0.634 CB 1.412 42 residues pruned to eliminate duplicates Z: 11 6.007 1.519 0.464 0.411 0.800 0.600 CB 1.172 Z: 16 13.624 1.693 0.767 0.710 0.867 0.533 CB 1.121 16 residues pruned to eliminate duplicates Z: 7 5.940 1.670 0.732 0.492 0.833 0.833 N 1.014 9 residues pruned to eliminate duplicates Z: 10 11.348 1.791 0.218 0.624 1.000 0.556 CB 1.543 10 residues pruned to eliminate duplicates Z: 6 6.170 1.685 0.483 0.702 0.800 0.600 CA 1.149 6 residues pruned to eliminate duplicates Z: 13 13.331 1.626 1.094 0.862 0.833 0.583 CB 0.996 13 residues pruned to eliminate duplicates Z: 27 19.735 1.868 0.565 0.534 1.000 0.500 CA 1.280 27 residues pruned to eliminate duplicates Z: 8 5.927 1.652 -0.030 0.498 1.000 0.714 N 1.401 6 residues pruned to eliminate duplicates Z: 11 10.358 1.649 0.721 0.608 1.000 0.900 CA 1.042 10 residues pruned to eliminate duplicates Z: 10 8.972 1.558 0.235 0.913 1.000 0.667 N 1.099 Z: 9 11.402 1.818 1.374 0.863 0.875 0.500 CB 0.784 9 residues pruned to eliminate duplicates Z: 14 11.151 1.591 0.434 0.860 1.000 1.000 CB 0.997 15 residues pruned to eliminate duplicates Z: 7 7.555 1.620 0.257 0.703 1.000 0.833 CA 1.259 Z: 13 20.172 2.009 0.834 0.843 0.833 0.667 CB 1.412 13 residues pruned to eliminate duplicates Z: 9 12.351 1.965 0.408 0.724 0.875 0.750 N 1.474 9 residues pruned to eliminate duplicates Z: 16 11.952 1.668 0.464 0.637 0.867 0.667 CA 1.282 16 residues pruned to eliminate duplicates Z: 8 11.811 1.837 0.716 0.692 1.000 0.857 CA 1.188 Z: 10 10.655 1.688 0.679 0.543 1.000 0.667 CA 1.202 10 residues pruned to eliminate duplicates Z: 29 28.842 1.882 1.039 0.834 0.893 0.714 CA 1.192 29 residues pruned to eliminate duplicates Z: 7 9.450 1.753 0.512 0.736 1.000 0.833 CA 1.177 Z: 18 12.031 1.764 0.435 0.397 0.941 0.529 CA 1.365 18 residues pruned to eliminate duplicates Z: 14 10.720 1.844 0.437 0.484 0.846 0.615 CB 1.348 5 residues pruned to eliminate duplicates Z: 9 9.185 1.812 0.523 0.661 0.750 0.750 CB 1.352 9 residues pruned to eliminate duplicates Z: 20 13.687 1.836 0.530 0.561 0.895 0.684 CA 1.178 20 residues pruned to eliminate duplicates Z: 24 16.322 1.805 0.732 0.434 0.826 0.565 CA 1.412 28 residues pruned to eliminate duplicates Z: 11 8.241 1.576 0.243 0.897 1.000 0.900 CA 0.952 Z: 15 16.971 1.988 0.443 0.794 0.857 0.643 CB 1.425 15 residues pruned to eliminate duplicates Z: 11 8.210 1.705 0.381 0.538 0.900 0.500 CA 1.180 11 residues pruned to eliminate duplicates Z: 25 23.674 1.774 0.855 0.760 1.000 0.792 CA 1.166 26 residues pruned to eliminate duplicates Z: 8 3.080 1.701 0.108 0.319 0.857 0.143 CB 0.880 Z: 16 20.764 1.939 0.812 0.854 0.867 0.400 CB 1.300 16 residues pruned to eliminate duplicates Z: 29 29.682 2.000 0.723 0.852 0.929 0.643 CA 1.297 29 residues pruned to eliminate duplicates Z: 10 13.340 1.678 0.804 0.889 1.000 0.778 CA 1.057 10 residues pruned to eliminate duplicates Z: 27 21.151 1.999 0.389 0.589 0.923 0.615 CB 1.486 27 residues pruned to eliminate duplicates Z: 16 24.868 1.975 0.963 0.921 1.000 0.733 CA 1.166 16 residues pruned to eliminate duplicates Z: 40 21.388 1.845 0.572 0.564 0.846 0.462 CB 1.311 25 residues pruned to eliminate duplicates Z: 14 11.416 1.853 0.806 0.731 0.846 0.385 CB 0.908 14 residues pruned to eliminate duplicates Z: 12 13.185 2.016 0.366 0.924 1.000 0.818 CA 1.014 12 residues pruned to eliminate duplicates Z: 13 10.888 1.810 0.496 0.444 0.917 0.583 CB 1.342 13 residues pruned to eliminate duplicates Z: 11 12.614 1.879 0.286 0.874 1.000 0.900 CB 1.202 11 residues pruned to eliminate duplicates Z: 17 24.629 1.936 1.259 0.890 0.875 0.500 CB 1.158 17 residues pruned to eliminate duplicates Z: 6 8.992 1.593 0.431 0.850 1.000 1.000 CB 1.306 6 residues pruned to eliminate duplicates Z: 12 6.711 1.632 0.425 0.445 0.818 0.545 CA 1.125 12 residues pruned to eliminate duplicates Z: 10 11.147 1.990 0.159 0.897 1.000 1.000 CA 1.153 10 residues pruned to eliminate duplicates Z: 6 2.368 1.576 0.581 0.714 0.800 0.400 CB 0.438 Z: 20 6.764 1.664 0.053 0.456 0.789 0.368 CB 1.174 18 residues pruned to eliminate duplicates Z: 10 7.049 1.722 0.235 0.758 0.778 0.556 CB 1.129 10 residues pruned to eliminate duplicates Z: 12 11.465 1.769 0.654 0.485 0.909 0.636 CA 1.320 12 residues pruned to eliminate duplicates Z: 31 14.978 1.794 0.558 0.483 0.833 0.533 CB 1.194 31 residues pruned to eliminate duplicates Z: 17 25.602 1.965 0.801 0.805 1.000 0.688 CB 1.386 17 residues pruned to eliminate duplicates Z: 9 18.155 2.173 0.623 0.918 1.000 0.625 CA 1.283 9 residues pruned to eliminate duplicates Z: 22 21.192 1.785 0.661 0.817 0.905 0.524 CA 1.309 22 residues pruned to eliminate duplicates Z: 10 10.815 1.808 0.814 0.543 0.889 0.667 CB 1.186 10 residues pruned to eliminate duplicates Z: 15 13.569 1.949 0.740 0.396 0.929 0.643 CB 1.285 11 residues pruned to eliminate duplicates Z: 19 16.610 1.839 0.649 0.890 0.944 0.722 CA 0.983 19 residues pruned to eliminate duplicates Z: 17 12.550 1.755 0.523 0.433 0.938 0.625 CB 1.341 17 residues pruned to eliminate duplicates Z: 9 9.025 1.689 0.540 0.634 0.875 0.500 CA 1.236 8 residues pruned to eliminate duplicates Z: 12 10.525 1.821 0.507 0.482 1.000 0.636 CB 1.178 12 residues pruned to eliminate duplicates Z: 7 3.455 1.502 0.756 0.547 0.667 0.500 N 0.767 7 residues pruned to eliminate duplicates Z: 14 7.729 1.584 0.465 0.455 0.846 0.462 CB 1.144 10 residues pruned to eliminate duplicates Z: 11 11.068 1.682 0.691 0.632 0.800 0.700 CB 1.358 Z: 20 20.173 1.963 0.603 0.857 0.947 0.842 CA 1.144 20 residues pruned to eliminate duplicates 7 1.837 1.190 1.136 0.708 0.833 0.833 CB 0.293 ? Z: 6 3.085 1.374 0.497 0.445 0.800 0.600 CB 0.888 Z: 6 3.889 1.565 0.983 0.477 0.600 0.600 CA 0.955 Z: 23 17.746 1.678 0.756 0.846 0.909 0.636 CB 1.050 23 residues pruned to eliminate duplicates Z: 6 4.659 1.507 0.508 0.481 1.000 0.600 CB 0.935 6 residues pruned to eliminate duplicates Z: 11 9.818 1.808 0.541 0.490 0.900 0.600 CB 1.251 11 residues pruned to eliminate duplicates Z: 17 14.654 1.795 0.848 0.740 0.875 0.312 CB 1.018 17 residues pruned to eliminate duplicates Z: 8 9.588 1.617 0.372 0.903 1.000 0.857 CA 1.164 9 residues pruned to eliminate duplicates Z: 15 25.044 1.978 0.786 0.868 1.000 0.714 CB 1.385 15 residues pruned to eliminate duplicates Z: 7 9.183 1.789 0.309 0.834 1.000 0.833 CA 1.200 7 residues pruned to eliminate duplicates Z: 10 8.820 1.792 0.349 0.622 0.889 0.556 N 1.220 10 residues pruned to eliminate duplicates Z: 19 13.413 1.689 0.725 0.675 0.944 0.778 CA 0.978 18 residues pruned to eliminate duplicates Z: 9 8.684 1.766 0.471 0.520 0.875 0.750 O 1.324 9 residues pruned to eliminate duplicates Z: 12 19.553 1.755 0.649 0.937 1.000 0.545 CA 1.418 14 residues pruned to eliminate duplicates Z: 23 17.896 1.858 0.515 0.766 0.909 0.818 CA 1.178 23 residues pruned to eliminate duplicates Z: 11 8.160 1.857 0.301 0.488 0.900 0.600 CB 1.202 11 residues pruned to eliminate duplicates Z: 8 19.631 1.911 0.758 0.888 1.000 0.857 CA 1.591 8 residues pruned to eliminate duplicates Z: 8 9.480 1.781 0.821 0.636 0.857 0.714 CA 1.135 Z: 12 10.531 1.821 0.322 0.559 1.000 0.818 CB 1.246 15 residues pruned to eliminate duplicates Z: 10 8.708 1.557 0.574 0.801 0.889 0.556 CB 1.025 10 residues pruned to eliminate duplicates Z: 12 20.905 1.950 1.249 0.847 0.909 0.273 CB 1.174 12 residues pruned to eliminate duplicates Z: 12 5.833 1.788 0.407 0.385 0.727 0.636 CB 1.086 12 residues pruned to eliminate duplicates Z: 13 11.834 1.716 0.974 0.828 0.833 0.500 CB 0.912 13 residues pruned to eliminate duplicates Z: 40 23.084 1.767 0.624 0.595 0.949 0.667 CB 1.240 30 residues pruned to eliminate duplicates Z: 17 18.343 2.077 0.556 0.796 0.875 0.688 CB 1.252 17 residues pruned to eliminate duplicates Z: 14 8.849 1.690 0.613 0.399 1.000 0.615 CA 1.001 14 residues pruned to eliminate duplicates Z: 6 5.002 1.682 0.866 0.481 0.800 0.400 CB 0.908 6 residues pruned to eliminate duplicates Z: 36 35.165 1.950 0.775 0.871 0.943 0.600 CA 1.328 36 residues pruned to eliminate duplicates Z: 18 25.139 1.909 0.575 0.904 1.000 0.882 CB 1.444 18 residues pruned to eliminate duplicates Z: 33 23.862 2.016 0.531 0.519 0.875 0.562 CA 1.532 34 residues pruned to eliminate duplicates Z: 6 4.103 1.535 0.602 0.438 1.000 0.200 CA 0.796 6 residues pruned to eliminate duplicates Z: 26 19.706 1.902 0.615 0.481 1.000 0.560 CA 1.307 26 residues pruned to eliminate duplicates Z: 8 7.334 1.801 0.041 0.762 1.000 0.714 CB 1.172 Z: 7 3.037 1.329 0.874 0.540 0.667 0.667 CB 0.718 7 residues pruned to eliminate duplicates Z: 15 13.479 1.571 0.753 0.631 0.929 0.786 N 1.245 13 residues pruned to eliminate duplicates Z: 8 5.226 1.652 0.031 0.507 0.857 0.571 CA 1.344 6 residues pruned to eliminate duplicates Z: 15 17.040 1.965 0.756 0.906 1.000 1.000 CA 0.938 15 residues pruned to eliminate duplicates Z: 33 24.602 1.716 0.767 0.808 0.938 0.594 CB 1.170 33 residues pruned to eliminate duplicates Z: 31 27.035 1.855 0.717 0.622 1.000 0.600 CA 1.382 37 residues pruned to eliminate duplicates Z: 7 4.109 1.577 0.012 0.408 1.000 0.667 CA 1.157 7 residues pruned to eliminate duplicates Z: 16 23.529 1.975 0.770 0.758 1.000 0.533 CB 1.382 16 residues pruned to eliminate duplicates Z: 14 21.017 1.857 0.782 0.866 1.000 0.769 CA 1.289 14 residues pruned to eliminate duplicates Z: 8 6.283 1.708 0.583 0.419 0.857 0.714 CB 1.115 8 residues pruned to eliminate duplicates Z: 41 24.988 1.783 0.545 0.641 0.975 0.525 CB 1.289 34 residues pruned to eliminate duplicates Z: 7 5.585 1.460 0.510 0.403 1.000 0.500 CB 1.146 7 residues pruned to eliminate duplicates 6 1.373 1.594 0.019 0.419 0.800 0.400 CB 0.514 ? Z: 6 5.458 1.462 0.131 0.758 1.000 0.600 CB 1.174 Z: 13 20.212 1.994 0.599 0.838 1.000 0.667 CA 1.368 13 residues pruned to eliminate duplicates Z: 7 7.069 1.610 0.662 0.715 0.833 0.667 CB 1.065 7 residues pruned to eliminate duplicates Z: 11 3.926 1.278 0.084 0.801 0.900 0.600 O 0.765 Z: 16 10.603 1.680 0.647 0.761 0.733 0.600 CB 1.069 16 residues pruned to eliminate duplicates Z: 20 14.428 1.770 0.660 0.463 0.947 0.579 CB 1.235 20 residues pruned to eliminate duplicates Z: 9 13.042 1.752 0.604 0.748 1.000 0.875 CA 1.315 9 residues pruned to eliminate duplicates Z: 13 11.833 1.818 0.800 0.516 0.917 0.750 CA 1.121 Z: 22 14.879 1.754 0.564 0.672 0.952 0.810 CA 1.061 22 residues pruned to eliminate duplicates Z: 8 3.552 1.838 -0.051 0.333 0.714 0.286 CB 1.294 8 residues pruned to eliminate duplicates Z: 13 11.426 1.648 0.517 0.694 1.000 0.917 CB 1.105 13 residues pruned to eliminate duplicates Z: 12 18.327 1.878 0.767 0.850 1.000 0.727 CA 1.233 12 residues pruned to eliminate duplicates Z: 31 32.231 2.059 0.759 0.673 1.000 0.733 CB 1.385 31 residues pruned to eliminate duplicates Z: 10 5.096 1.716 0.690 0.472 0.778 0.444 CB 0.774 Z: 12 19.594 1.999 0.550 0.876 1.000 0.818 CB 1.387 12 residues pruned to eliminate duplicates Z: 11 7.983 1.711 0.515 0.661 0.700 0.700 CB 1.198 11 residues pruned to eliminate duplicates Z: 16 11.095 1.809 0.635 0.484 0.867 0.533 CB 1.135 17 residues pruned to eliminate duplicates Z: 7 5.712 1.625 -0.103 0.689 1.000 0.667 C 1.345 7 residues pruned to eliminate duplicates Z: 15 9.615 1.673 0.335 0.683 0.857 0.571 CA 1.134 15 residues pruned to eliminate duplicates Z: 6 3.538 1.526 0.133 0.415 0.800 0.600 CB 1.250 Z: 11 10.659 1.571 0.863 0.613 0.900 0.900 N 1.150 Z: 21 10.009 1.664 0.261 0.567 0.850 0.450 CB 1.175 21 residues pruned to eliminate duplicates Z: 13 8.995 1.565 0.572 0.736 0.833 0.500 CA 1.024 13 residues pruned to eliminate duplicates Z: 9 4.110 1.383 0.382 0.436 0.750 0.500 CB 1.083 Z: 16 25.577 1.976 1.138 0.921 1.000 0.667 CA 1.100 16 residues pruned to eliminate duplicates Z: 6 4.814 1.654 -0.024 0.733 1.000 1.000 CB 1.082 Z: 9 7.527 1.455 0.842 0.828 0.875 0.625 CA 0.854 9 residues pruned to eliminate duplicates Z: 29 20.398 1.874 0.545 0.516 0.929 0.643 CA 1.412 29 residues pruned to eliminate duplicates Z: 11 5.073 1.457 0.413 0.300 0.800 0.500 CB 1.218 Z: 10 10.680 1.699 0.678 0.406 1.000 0.556 CB 1.378 10 residues pruned to eliminate duplicates Z: 6 3.542 1.307 0.554 0.807 1.000 0.400 CB 0.597 Z: 25 17.529 1.824 0.715 0.668 0.833 0.500 CB 1.175 25 residues pruned to eliminate duplicates Z: 15 11.255 1.783 0.311 0.496 0.929 0.643 CB 1.391 12 residues pruned to eliminate duplicates Z: 6 2.281 1.571 0.401 0.495 0.600 0.600 CB 0.777 Z: 7 11.281 1.844 0.557 0.709 1.000 1.000 CA 1.326 7 residues pruned to eliminate duplicates Z: 10 6.189 1.492 0.095 0.898 1.000 0.667 CA 0.903 9 residues pruned to eliminate duplicates Z: 16 16.163 1.775 0.627 0.870 0.933 0.800 CA 1.131 16 residues pruned to eliminate duplicates Z: 41 23.397 1.763 0.586 0.626 0.900 0.450 CB 1.306 41 residues pruned to eliminate duplicates Z: 13 7.260 1.506 0.492 0.686 0.917 0.500 CA 0.858 Z: 10 9.717 1.563 0.493 0.872 0.889 0.778 N 1.138 10 residues pruned to eliminate duplicates Z: 15 10.269 1.761 0.458 0.411 0.929 0.571 CB 1.264 16 residues pruned to eliminate duplicates Z: 13 11.648 1.644 0.629 0.652 1.000 1.000 CA 1.090 13 residues pruned to eliminate duplicates Z: 10 9.294 1.833 0.471 0.533 0.889 0.667 N 1.251 10 residues pruned to eliminate duplicates Z: 14 8.607 1.486 0.434 0.839 0.923 0.615 CB 0.906 12 residues pruned to eliminate duplicates Z: 9 12.357 1.942 0.179 0.871 1.000 1.000 CA 1.392 9 residues pruned to eliminate duplicates Z: 11 8.116 1.467 0.558 0.857 1.000 0.600 CB 0.828 10 residues pruned to eliminate duplicates Z: 13 17.540 1.981 0.747 0.829 0.917 0.667 CA 1.201 13 residues pruned to eliminate duplicates Z: 8 7.660 1.579 0.530 0.547 1.000 0.571 CA 1.145 Z: 7 12.544 1.810 1.121 0.787 1.000 1.000 CA 1.037 6 residues pruned to eliminate duplicates Z: 11 14.235 1.622 0.760 0.920 1.000 0.800 CB 1.111 12 residues pruned to eliminate duplicates Z: 22 14.965 1.774 0.498 0.689 1.000 0.905 CA 1.033 22 residues pruned to eliminate duplicates Z: 10 5.329 1.536 0.541 0.402 0.778 0.556 CB 1.069 10 residues pruned to eliminate duplicates Z: 6 6.754 1.744 0.475 0.643 0.800 0.600 N 1.284 5 residues pruned to eliminate duplicates Z: 7 3.990 1.420 0.114 0.827 0.833 0.667 CB 0.931 Z: 11 8.481 1.715 0.068 0.686 0.900 0.700 CA 1.372 11 residues pruned to eliminate duplicates Z: 11 8.483 1.731 0.581 0.515 0.900 0.600 CB 1.073 11 residues pruned to eliminate duplicates Z: 24 18.277 1.680 0.712 0.822 0.957 0.435 CB 1.047 24 residues pruned to eliminate duplicates Z: 14 5.487 1.690 0.107 0.438 0.923 0.538 CB 0.939 14 residues pruned to eliminate duplicates 6 1.582 1.523 -0.019 0.321 0.600 0.600 CB 0.962 ? Z: 8 3.942 1.415 0.842 0.755 0.714 0.714 CB 0.638 8 residues pruned to eliminate duplicates Z: 7 7.450 1.737 0.628 0.557 1.000 0.833 CB 1.017 7 residues pruned to eliminate duplicates Z: 12 12.806 1.736 0.633 0.883 1.000 0.636 CA 0.985 12 residues pruned to eliminate duplicates Z: 7 10.260 1.785 0.558 0.815 0.833 0.667 CA 1.374 7 residues pruned to eliminate duplicates Z: 7 3.399 1.698 -0.298 0.645 1.000 0.833 CB 1.017 Z: 6 3.332 1.577 0.359 0.346 0.800 0.600 CB 1.028 Z: 8 11.109 1.814 0.709 0.672 0.857 0.714 CA 1.348 8 residues pruned to eliminate duplicates Z: 7 8.690 1.821 0.657 0.609 0.833 0.833 CA 1.272 7 residues pruned to eliminate duplicates Z: 6 2.258 1.580 0.148 0.300 0.600 0.400 N 1.161 Z: 7 10.298 1.725 0.799 0.662 1.000 0.667 CB 1.165 8 residues pruned to eliminate duplicates Z: 9 9.129 1.529 0.781 0.834 0.875 0.625 N 1.016 9 residues pruned to eliminate duplicates Z: 6 5.745 1.892 1.110 0.293 0.600 0.600 CA 1.353 Z: 7 6.585 1.439 0.622 0.820 1.000 0.833 CB 0.872 Z: 17 10.116 1.613 0.798 0.527 0.938 0.562 CA 0.906 17 residues pruned to eliminate duplicates Z: 10 6.137 1.742 0.397 0.428 0.778 0.556 CB 1.165 10 residues pruned to eliminate duplicates Z: 19 6.686 1.458 0.431 0.464 0.833 0.667 CB 0.940 15 residues pruned to eliminate duplicates Z: 15 15.796 1.813 0.396 0.823 0.929 0.786 CB 1.357 15 residues pruned to eliminate duplicates Z: 18 14.632 1.879 0.627 0.399 0.882 0.588 CA 1.463 18 residues pruned to eliminate duplicates Z: 6 5.437 1.637 0.706 0.445 1.000 0.800 CA 0.921 6 residues pruned to eliminate duplicates Z: 10 8.293 1.803 0.253 0.490 0.889 0.667 O 1.390 4 residues pruned to eliminate duplicates Z: 10 10.902 1.931 0.364 0.866 1.000 0.667 CA 1.010 10 residues pruned to eliminate duplicates 9 1.404 1.366 -0.228 0.118 0.875 0.625 N 0.871 ? Z: 37 31.653 2.059 0.616 0.609 0.944 0.556 CB 1.514 37 residues pruned to eliminate duplicates Z: 7 4.695 1.509 -0.031 0.686 1.000 1.000 C 1.104 Z: 15 11.692 1.678 0.609 0.514 0.929 0.429 CA 1.229 15 residues pruned to eliminate duplicates Z: 11 6.785 1.553 0.254 0.665 0.900 0.800 CB 1.051 Z: 14 9.936 1.586 0.426 0.740 1.000 0.769 CB 0.983 14 residues pruned to eliminate duplicates Z: 9 5.003 1.807 -0.006 0.248 1.000 0.250 CA 1.315 9 residues pruned to eliminate duplicates Z: 13 10.146 1.681 0.470 0.922 1.000 1.000 CA 0.834 13 residues pruned to eliminate duplicates Z: 10 10.825 1.803 0.662 0.725 1.000 0.778 CA 0.983 Z: 9 5.580 1.445 0.415 0.680 0.875 0.500 N 0.935 6 residues pruned to eliminate duplicates Z: 7 5.870 1.627 0.343 0.552 0.833 0.667 CA 1.252 7 residues pruned to eliminate duplicates Z: 9 3.960 1.362 0.355 0.795 0.625 0.625 CB 0.938 6 residues pruned to eliminate duplicates Z: 43 36.127 2.080 0.687 0.610 0.976 0.714 CB 1.466 43 residues pruned to eliminate duplicates Z: 13 3.994 1.458 0.494 0.406 0.667 0.333 CB 0.877 13 residues pruned to eliminate duplicates Z: 23 18.144 1.961 0.496 0.519 0.864 0.591 CA 1.498 23 residues pruned to eliminate duplicates Z: 6 2.905 1.501 0.434 0.472 0.600 0.600 CB 1.036 Z: 17 5.632 1.430 0.287 0.412 0.938 0.562 CB 0.895 12 residues pruned to eliminate duplicates Z: 8 5.183 1.754 0.307 0.598 0.857 0.429 CB 0.908 8 residues pruned to eliminate duplicates Z: 8 6.058 1.577 0.338 0.865 1.000 0.857 CB 0.795 8 residues pruned to eliminate duplicates Z: 30 28.594 1.852 1.153 0.876 0.828 0.483 CA 1.169 30 residues pruned to eliminate duplicates Z: 8 3.782 1.480 0.275 0.433 0.714 0.571 O 1.136 Z: 12 6.042 1.541 0.612 0.428 0.727 0.455 N 1.086 12 residues pruned to eliminate duplicates Z: 11 9.307 1.588 0.792 0.784 0.900 0.700 CB 0.895 11 residues pruned to eliminate duplicates Z: 9 14.246 1.883 0.499 0.820 1.000 0.750 CA 1.352 9 residues pruned to eliminate duplicates Z: 13 12.032 1.830 0.991 0.864 0.917 0.583 CB 0.763 13 residues pruned to eliminate duplicates Z: 13 7.274 1.523 0.328 0.525 0.917 0.500 N 1.105 13 residues pruned to eliminate duplicates Z: 15 8.763 1.482 0.429 0.846 0.929 0.857 CA 0.885 15 residues pruned to eliminate duplicates Z: 26 19.722 1.814 0.495 0.676 0.960 0.600 CB 1.289 52 residues pruned to eliminate duplicates Z: 13 11.324 1.707 0.541 0.886 1.000 0.917 CA 0.897 13 residues pruned to eliminate duplicates 8 1.828 1.284 0.051 0.491 0.857 0.714 CB 0.603 ? Z: 24 18.588 1.862 0.480 0.919 1.000 0.913 CA 0.991 24 residues pruned to eliminate duplicates Z: 6 4.606 1.330 0.460 0.871 1.000 1.000 O 0.774 Z: 6 6.353 1.421 0.286 0.839 1.000 0.600 CB 1.162 Z: 19 18.163 1.888 0.843 0.899 1.000 0.778 CA 0.879 19 residues pruned to eliminate duplicates Z: 8 5.441 1.545 0.601 0.494 0.714 0.429 CA 1.171 7 residues pruned to eliminate duplicates Z: 44 30.823 1.985 0.540 0.663 0.930 0.674 CB 1.422 44 residues pruned to eliminate duplicates Z: 8 6.742 1.734 0.276 0.474 1.000 0.571 CB 1.182 8 residues pruned to eliminate duplicates Z: 9 12.285 1.939 0.649 0.664 0.875 0.625 N 1.334 9 residues pruned to eliminate duplicates Z: 10 6.119 1.753 0.372 0.589 0.778 0.667 CB 1.001 Z: 35 31.667 1.958 0.948 0.865 0.912 0.676 CA 1.144 35 residues pruned to eliminate duplicates Z: 12 16.745 1.686 1.038 0.927 1.000 0.455 CB 1.030 12 residues pruned to eliminate duplicates Z: 7 2.253 1.137 1.060 0.403 0.833 0.333 CB 0.522 Z: 6 4.754 1.436 0.564 0.782 1.000 0.800 CB 0.738 Z: 10 8.880 1.601 0.441 0.780 1.000 0.778 CB 1.002 10 residues pruned to eliminate duplicates Z: 18 6.974 1.433 0.417 0.491 0.824 0.765 O 1.020 20 residues pruned to eliminate duplicates Z: 7 2.428 1.596 0.285 0.147 0.667 0.500 CB 1.120 7 residues pruned to eliminate duplicates Z: 16 6.528 1.597 0.468 0.421 0.800 0.467 CB 0.976 16 residues pruned to eliminate duplicates Z: 13 8.834 1.548 0.226 0.872 0.917 0.833 CB 1.069 13 residues pruned to eliminate duplicates Z: 12 11.006 1.688 0.535 0.698 0.818 0.727 CA 1.307 12 residues pruned to eliminate duplicates Z: 24 19.452 1.779 0.959 0.793 0.913 0.609 CA 0.986 24 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 4.087 1.277 0.680 0.373 1.000 0.800 N 0.975 Z: 6 2.718 1.327 0.633 0.151 0.800 0.800 N 1.076 Z: 6 2.388 1.239 0.698 0.286 0.800 0.600 N 0.807 11 residues pruned to eliminate duplicates Z: 6 5.023 1.630 0.743 0.294 0.800 0.400 CA 1.244 6 residues pruned to eliminate duplicates Z: 10 8.674 1.734 0.647 0.474 0.889 0.778 CA 1.170 10 residues pruned to eliminate duplicates Z: 10 10.349 1.734 0.836 0.489 0.889 0.667 CA 1.233 10 residues pruned to eliminate duplicates Z: 6 5.011 1.843 0.110 0.202 1.000 0.600 N 1.561 6 residues pruned to eliminate duplicates Z: 15 18.773 2.020 0.769 0.431 1.000 0.500 CA 1.509 15 residues pruned to eliminate duplicates Z: 6 2.445 1.485 0.862 0.198 0.600 0.400 CA 0.944 6 residues pruned to eliminate duplicates Z: 16 13.907 1.917 0.711 0.367 0.933 0.533 CB 1.353 16 residues pruned to eliminate duplicates Z: 18 12.201 1.808 0.594 0.372 0.882 0.647 CB 1.334 18 residues pruned to eliminate duplicates Z: 16 13.503 1.972 0.639 0.385 0.867 0.600 CB 1.406 16 residues pruned to eliminate duplicates Z: 15 17.542 2.033 0.704 0.414 1.000 0.643 CB 1.481 15 residues pruned to eliminate duplicates Z: 16 15.661 1.950 0.670 0.435 0.933 0.600 CB 1.423 16 residues pruned to eliminate duplicates Z: 16 13.773 1.917 0.807 0.371 0.933 0.533 CB 1.264 16 residues pruned to eliminate duplicates Z: 17 12.592 1.893 0.562 0.369 0.875 0.625 CB 1.400 17 residues pruned to eliminate duplicates Z: 23 20.298 1.771 0.740 0.741 0.955 0.818 CA 1.185 23 residues pruned to eliminate duplicates Z: 19 16.118 1.713 0.843 0.515 0.889 0.611 CA 1.334 20 residues pruned to eliminate duplicates Z: 6 4.053 1.470 0.992 0.290 0.800 0.600 CB 0.980 6 residues pruned to eliminate duplicates Z: 10 15.895 1.852 1.045 0.612 0.889 0.667 CA 1.415 10 residues pruned to eliminate duplicates Z: 10 11.042 1.719 1.016 0.565 0.889 0.778 CA 1.122 10 residues pruned to eliminate duplicates Z: 22 19.220 1.785 0.688 0.731 1.000 0.905 CA 1.130 22 residues pruned to eliminate duplicates Z: 16 11.352 1.601 0.477 0.767 1.000 0.800 CA 0.978 16 residues pruned to eliminate duplicates Z: 26 14.135 1.710 0.454 0.639 0.960 0.880 CA 1.040 26 residues pruned to eliminate duplicates Z: 9 2.788 1.584 0.256 0.294 0.875 0.750 CA 0.713 9 residues pruned to eliminate duplicates Z: 24 17.741 1.744 0.675 0.710 1.000 0.957 CA 1.047 24 residues pruned to eliminate duplicates Z: 23 16.849 1.779 0.628 0.623 0.909 0.818 CA 1.216 23 residues pruned to eliminate duplicates Z: 24 17.827 1.755 0.598 0.741 0.957 0.826 CA 1.116 24 residues pruned to eliminate duplicates Z: 15 11.486 1.628 0.587 0.796 1.000 0.929 CA 0.917 15 residues pruned to eliminate duplicates Z: 21 19.366 1.758 0.760 0.704 0.950 0.650 CA 1.223 21 residues pruned to eliminate duplicates Z: 22 10.579 1.521 0.559 0.580 0.952 0.619 CB 0.946 22 residues pruned to eliminate duplicates Z: 16 13.009 1.639 0.751 0.663 0.933 0.667 CA 1.078 16 residues pruned to eliminate duplicates Z: 7 6.215 1.713 0.460 0.730 0.833 0.833 CA 0.990 7 residues pruned to eliminate duplicates Z: 28 20.820 1.698 0.777 0.682 0.926 0.741 CB 1.213 28 residues pruned to eliminate duplicates Z: 13 16.255 1.736 1.037 0.909 1.000 0.583 CA 0.941 13 residues pruned to eliminate duplicates Z: 26 20.474 1.729 0.858 0.732 0.920 0.720 CA 1.124 26 residues pruned to eliminate duplicates Z: 22 26.143 2.068 0.687 0.609 0.952 0.714 CB 1.549 21 residues pruned to eliminate duplicates Z: 6 3.869 1.607 0.038 0.432 1.000 0.800 CA 1.113 6 residues pruned to eliminate duplicates Z: 21 19.141 1.964 0.309 0.627 0.950 0.750 CB 1.556 19 residues pruned to eliminate duplicates Z: 19 19.834 1.811 0.641 0.711 0.944 0.611 CA 1.376 19 residues pruned to eliminate duplicates Z: 29 24.290 1.960 0.640 0.578 0.929 0.464 CB 1.427 29 residues pruned to eliminate duplicates Z: 26 24.215 2.040 0.568 0.585 0.920 0.560 CA 1.517 26 residues pruned to eliminate duplicates Z: 29 23.019 1.994 0.636 0.562 0.857 0.607 CA 1.465 29 residues pruned to eliminate duplicates Z: 20 27.428 2.165 0.685 0.669 0.947 0.632 CA 1.558 20 residues pruned to eliminate duplicates Z: 35 29.885 2.016 0.592 0.667 0.912 0.588 CA 1.501 35 residues pruned to eliminate duplicates Z: 34 31.404 2.043 0.672 0.672 0.970 0.545 CA 1.409 39 residues pruned to eliminate duplicates Z: 14 23.476 2.051 0.929 0.839 0.846 0.615 CB 1.453 14 residues pruned to eliminate duplicates Z: 34 31.351 2.028 0.702 0.673 0.939 0.636 CA 1.435 34 residues pruned to eliminate duplicates Z: 14 21.067 2.005 1.042 0.788 0.846 0.615 CB 1.310 14 residues pruned to eliminate duplicates Z: 24 27.026 1.995 0.935 0.624 0.913 0.522 CA 1.423 24 residues pruned to eliminate duplicates Z: 35 33.999 1.976 0.700 0.672 1.000 0.559 CA 1.481 34 residues pruned to eliminate duplicates Z: 15 23.136 2.010 0.862 0.865 0.929 0.714 CB 1.303 15 residues pruned to eliminate duplicates Z: 35 26.416 2.000 0.501 0.647 0.941 0.618 CA 1.398 35 residues pruned to eliminate duplicates Z: 35 31.680 1.992 0.600 0.672 0.941 0.559 CA 1.545 35 residues pruned to eliminate duplicates Z: 35 31.755 2.012 0.643 0.657 0.971 0.529 CA 1.468 34 residues pruned to eliminate duplicates Z: 27 28.666 1.892 0.854 0.738 0.962 0.615 CB 1.347 26 residues pruned to eliminate duplicates Z: 12 12.184 1.887 0.314 0.820 0.909 0.909 CA 1.235 12 residues pruned to eliminate duplicates Z: 35 27.137 2.004 0.620 0.644 0.882 0.706 CA 1.421 35 residues pruned to eliminate duplicates Z: 15 13.467 1.898 0.433 0.574 0.929 0.429 CA 1.327 15 residues pruned to eliminate duplicates Z: 36 31.446 1.998 0.608 0.684 0.943 0.600 CA 1.483 36 residues pruned to eliminate duplicates Z: 13 10.901 1.844 0.239 0.697 0.917 0.667 CA 1.255 13 residues pruned to eliminate duplicates Z: 7 9.666 1.888 0.072 0.775 1.000 0.833 CA 1.530 7 residues pruned to eliminate duplicates Z: 15 10.702 1.785 0.474 0.632 0.786 0.500 CB 1.223 15 residues pruned to eliminate duplicates Z: 13 6.194 1.604 0.368 0.401 0.917 0.333 CB 0.986 13 residues pruned to eliminate duplicates Z: 21 11.380 1.774 0.487 0.495 0.850 0.500 CA 1.140 21 residues pruned to eliminate duplicates Z: 8 13.393 1.904 0.641 0.843 1.000 0.571 CB 1.206 8 residues pruned to eliminate duplicates Z: 18 10.335 1.740 0.405 0.527 0.824 0.529 CB 1.212 20 residues pruned to eliminate duplicates Z: 14 8.640 1.640 0.380 0.619 0.923 0.538 CB 1.025 14 residues pruned to eliminate duplicates Z: 20 9.332 1.810 0.371 0.389 0.842 0.421 CA 1.152 20 residues pruned to eliminate duplicates Z: 12 5.435 1.717 0.338 0.295 0.818 0.455 CA 1.096 12 residues pruned to eliminate duplicates Z: 9 9.826 1.836 0.569 0.579 0.875 0.625 CA 1.277 9 residues pruned to eliminate duplicates Z: 20 8.780 1.803 0.433 0.399 0.737 0.474 CA 1.177 20 residues pruned to eliminate duplicates Z: 14 10.022 1.710 0.854 0.381 0.769 0.538 CA 1.294 14 residues pruned to eliminate duplicates Z: 8 5.192 1.742 0.413 0.461 0.857 0.571 CA 0.967 Z: 6 4.183 1.532 0.758 0.408 1.000 0.800 CA 0.765 Z: 6 3.226 1.153 0.800 0.300 1.000 0.600 CA 0.869 6 residues pruned to eliminate duplicates Z: 32 15.336 1.719 0.383 0.566 0.935 0.613 CB 1.162 32 residues pruned to eliminate duplicates Z: 44 24.485 1.785 0.590 0.568 0.977 0.651 CB 1.260 49 residues pruned to eliminate duplicates Z: 19 18.433 1.862 0.551 0.725 1.000 0.722 CA 1.228 Z: 13 12.769 1.931 0.531 0.673 0.833 0.750 CA 1.275 13 residues pruned to eliminate duplicates Z: 17 21.432 1.964 0.615 0.748 0.938 0.625 CA 1.444 17 residues pruned to eliminate duplicates Z: 16 18.024 1.987 0.414 0.803 0.933 0.533 CA 1.362 16 residues pruned to eliminate duplicates Z: 29 19.732 1.826 0.531 0.694 0.929 0.679 CB 1.203 48 residues pruned to eliminate duplicates Z: 17 18.014 1.928 0.528 0.776 1.000 0.625 CB 1.198 Z: 16 18.034 1.890 0.580 0.826 0.867 0.733 CA 1.357 17 residues pruned to eliminate duplicates Z: 16 18.820 2.003 0.591 0.817 0.933 0.800 CB 1.241 16 residues pruned to eliminate duplicates Z: 38 25.299 1.837 0.765 0.647 0.892 0.676 CB 1.254 54 residues pruned to eliminate duplicates Z: 28 18.685 1.822 0.557 0.658 0.926 0.778 CB 1.182 28 residues pruned to eliminate duplicates Z: 18 16.343 1.926 0.491 0.693 0.882 0.412 CB 1.311 Z: 16 18.356 2.031 0.314 0.829 1.000 0.533 CB 1.336 17 residues pruned to eliminate duplicates Z: 16 17.890 2.007 0.327 0.824 1.000 0.600 CA 1.310 16 residues pruned to eliminate duplicates Z: 17 21.603 1.926 0.669 0.793 1.000 0.625 CB 1.299 17 residues pruned to eliminate duplicates Z: 16 18.467 1.967 0.653 0.763 0.867 0.533 CB 1.340 16 residues pruned to eliminate duplicates Z: 26 18.723 1.846 0.633 0.624 0.880 0.560 CB 1.255 43 residues pruned to eliminate duplicates Z: 28 20.229 1.822 0.586 0.691 0.926 0.370 CB 1.222 28 residues pruned to eliminate duplicates Z: 32 23.982 1.825 0.592 0.683 0.968 0.581 CB 1.295 32 residues pruned to eliminate duplicates Z: 37 22.008 1.828 0.568 0.673 0.917 0.528 CB 1.189 37 residues pruned to eliminate duplicates Z: 27 20.448 1.845 0.710 0.672 0.923 0.346 CB 1.174 Z: 26 29.032 1.848 0.728 0.812 1.000 0.640 CB 1.387 27 residues pruned to eliminate duplicates Z: 18 17.574 1.699 0.673 0.755 0.882 0.412 CB 1.354 18 residues pruned to eliminate duplicates Z: 29 18.074 1.799 0.669 0.661 0.857 0.464 CB 1.143 29 residues pruned to eliminate duplicates Z: 46 22.721 1.775 0.563 0.606 0.911 0.556 CB 1.211 72 residues pruned to eliminate duplicates Z: 23 21.252 1.868 0.582 0.701 0.864 0.727 CB 1.478 23 residues pruned to eliminate duplicates Z: 42 23.349 1.792 0.531 0.646 0.927 0.659 CB 1.251 42 residues pruned to eliminate duplicates Z: 31 23.821 1.914 0.532 0.692 0.900 0.600 CB 1.382 31 residues pruned to eliminate duplicates Z: 20 10.829 1.568 0.638 0.443 0.789 0.421 CB 1.299 20 residues pruned to eliminate duplicates Z: 24 18.484 1.881 0.414 0.697 0.913 0.739 CA 1.326 24 residues pruned to eliminate duplicates Z: 22 14.010 1.805 0.618 0.469 0.857 0.667 CB 1.260 22 residues pruned to eliminate duplicates Z: 19 18.385 1.829 0.431 0.811 0.944 0.778 CA 1.338 19 residues pruned to eliminate duplicates Z: 31 24.276 1.791 0.551 0.707 0.967 0.800 CA 1.368 31 residues pruned to eliminate duplicates Z: 34 22.871 1.776 0.642 0.667 0.909 0.636 CB 1.287 34 residues pruned to eliminate duplicates Z: 27 19.829 1.824 0.667 0.663 0.885 0.692 CB 1.243 27 residues pruned to eliminate duplicates Z: 15 21.314 1.942 0.723 0.784 1.000 0.786 CB 1.326 15 residues pruned to eliminate duplicates Z: 22 21.862 1.888 0.614 0.750 0.952 0.667 CB 1.316 22 residues pruned to eliminate duplicates Z: 22 21.124 1.877 0.684 0.811 0.857 0.667 CB 1.298 22 residues pruned to eliminate duplicates Z: 63 27.362 1.755 0.572 0.636 0.919 0.484 CB 1.206 66 residues pruned to eliminate duplicates Z: 20 25.054 1.793 0.673 0.871 0.947 0.632 CB 1.476 20 residues pruned to eliminate duplicates Z: 22 25.528 1.866 0.845 0.801 0.952 0.571 CB 1.306 22 residues pruned to eliminate duplicates Z: 33 22.605 1.818 0.654 0.678 0.875 0.625 CB 1.289 33 residues pruned to eliminate duplicates Z: 22 22.615 1.864 0.827 0.790 0.952 0.524 CB 1.180 22 residues pruned to eliminate duplicates Z: 11 4.204 1.651 0.476 0.386 0.700 0.400 CB 0.880 11 residues pruned to eliminate duplicates Z: 10 5.154 1.515 0.590 0.417 0.778 0.333 CB 1.000 10 residues pruned to eliminate duplicates Z: 14 6.277 1.521 0.577 0.409 0.846 0.538 CB 0.944 14 residues pruned to eliminate duplicates Z: 16 5.788 1.563 0.447 0.516 0.933 0.400 CB 0.697 16 residues pruned to eliminate duplicates Z: 30 15.374 1.779 0.699 0.602 0.862 0.517 CB 0.994 30 residues pruned to eliminate duplicates Z: 43 21.464 1.792 0.608 0.576 0.857 0.548 CB 1.246 43 residues pruned to eliminate duplicates Z: 9 6.707 1.713 0.353 0.471 1.000 0.625 CB 1.053 9 residues pruned to eliminate duplicates Z: 10 5.413 1.804 0.390 0.321 0.667 0.333 CB 1.314 10 residues pruned to eliminate duplicates Z: 10 6.106 1.813 0.413 0.367 0.667 0.444 CB 1.375 10 residues pruned to eliminate duplicates Z: 17 5.717 1.618 0.383 0.228 0.750 0.500 CB 1.170 17 residues pruned to eliminate duplicates Z: 43 25.422 1.757 0.725 0.647 0.952 0.595 CB 1.184 43 residues pruned to eliminate duplicates Z: 10 4.383 1.735 0.264 0.464 0.667 0.667 CB 1.036 10 residues pruned to eliminate duplicates Z: 49 21.865 1.721 0.437 0.555 0.917 0.646 CB 1.320 49 residues pruned to eliminate duplicates Z: 15 12.366 1.732 0.528 0.523 1.000 0.714 CA 1.221 15 residues pruned to eliminate duplicates Z: 16 11.701 1.759 0.415 0.445 0.933 0.667 CB 1.376 16 residues pruned to eliminate duplicates Z: 17 11.910 1.703 0.372 0.498 1.000 0.688 CA 1.276 17 residues pruned to eliminate duplicates Z: 16 10.792 1.771 0.370 0.496 0.867 0.600 CB 1.330 16 residues pruned to eliminate duplicates Z: 15 13.025 1.767 0.403 0.554 1.000 0.714 CA 1.332 15 residues pruned to eliminate duplicates Z: 15 11.829 1.700 0.495 0.519 1.000 0.643 CA 1.221 15 residues pruned to eliminate duplicates Z: 15 11.890 1.824 0.339 0.503 0.929 0.643 CB 1.397 15 residues pruned to eliminate duplicates Z: 14 7.891 1.705 0.532 0.427 0.846 0.462 CB 1.069 14 residues pruned to eliminate duplicates Z: 6 4.658 1.641 1.290 0.296 0.800 0.600 CA 0.871 6 1.609 1.298 0.280 0.284 0.800 0.600 CA 0.691 ? Z: 14 9.200 1.542 0.442 0.810 0.923 0.615 CB 0.949 14 residues pruned to eliminate duplicates Z: 13 11.163 1.585 0.576 0.871 0.917 0.750 CB 1.026 13 residues pruned to eliminate duplicates Z: 14 7.409 1.564 0.573 0.727 0.923 0.692 CB 0.737 14 residues pruned to eliminate duplicates Z: 10 8.158 1.660 0.388 0.812 0.889 0.556 CB 1.012 10 residues pruned to eliminate duplicates Z: 15 7.998 1.616 0.305 0.661 0.929 0.643 CB 0.940 15 residues pruned to eliminate duplicates Z: 11 9.378 1.715 0.511 0.810 0.900 0.700 CB 0.971 11 residues pruned to eliminate duplicates Z: 13 9.359 1.659 0.731 0.776 1.000 0.833 CB 0.738 13 residues pruned to eliminate duplicates Z: 11 9.959 1.705 0.530 0.809 0.900 0.500 CB 1.025 11 residues pruned to eliminate duplicates Z: 15 8.809 1.598 0.428 0.607 0.857 0.643 CB 1.088 15 residues pruned to eliminate duplicates Z: 16 9.808 1.509 0.694 0.643 0.867 0.533 CB 1.001 16 residues pruned to eliminate duplicates Z: 12 8.511 1.623 0.352 0.585 0.818 0.455 CB 1.318 12 residues pruned to eliminate duplicates Z: 11 7.054 1.671 0.258 0.680 0.800 0.200 CB 1.124 11 residues pruned to eliminate duplicates Z: 23 14.832 1.785 0.347 0.634 0.818 0.591 CB 1.418 23 residues pruned to eliminate duplicates Z: 35 20.681 1.824 0.431 0.571 0.941 0.618 CA 1.348 35 residues pruned to eliminate duplicates Z: 41 24.039 1.791 0.551 0.601 0.975 0.525 CB 1.274 41 residues pruned to eliminate duplicates Z: 32 16.325 1.773 0.567 0.435 0.839 0.387 CA 1.346 32 residues pruned to eliminate duplicates Z: 28 21.394 1.782 0.777 0.714 0.889 0.407 CB 1.205 28 residues pruned to eliminate duplicates Z: 19 13.861 1.808 0.683 0.476 0.833 0.333 CB 1.320 19 residues pruned to eliminate duplicates Z: 36 20.582 1.810 0.502 0.625 0.943 0.543 CB 1.207 36 residues pruned to eliminate duplicates Z: 26 16.599 1.756 0.466 0.640 0.920 0.600 CB 1.229 26 residues pruned to eliminate duplicates Z: 26 17.254 1.875 0.412 0.500 0.880 0.680 CB 1.481 26 residues pruned to eliminate duplicates Z: 26 20.125 1.902 0.433 0.555 1.000 0.640 CB 1.400 26 residues pruned to eliminate duplicates Z: 6 4.226 1.314 0.605 0.323 1.000 0.600 CB 1.089 6 residues pruned to eliminate duplicates Z: 27 12.928 1.767 0.474 0.395 0.885 0.462 CA 1.229 27 residues pruned to eliminate duplicates Z: 24 16.850 1.921 0.483 0.467 0.957 0.565 CA 1.333 24 residues pruned to eliminate duplicates Z: 41 28.110 1.834 0.579 0.660 1.000 0.650 CB 1.324 41 residues pruned to eliminate duplicates Z: 36 21.899 1.778 0.631 0.596 0.943 0.600 CA 1.236 36 residues pruned to eliminate duplicates Z: 41 26.640 1.818 0.653 0.659 0.950 0.675 CA 1.273 41 residues pruned to eliminate duplicates Z: 30 15.898 1.795 0.418 0.548 0.897 0.552 CA 1.235 30 residues pruned to eliminate duplicates Z: 33 20.376 1.845 0.582 0.581 0.906 0.688 CA 1.260 33 residues pruned to eliminate duplicates Z: 13 6.681 1.702 0.153 0.462 0.833 0.667 CB 1.226 13 residues pruned to eliminate duplicates Z: 7 5.554 1.444 0.526 0.378 1.000 0.333 CA 1.173 7 residues pruned to eliminate duplicates Z: 33 29.648 2.096 0.597 0.601 1.000 0.719 CA 1.422 33 residues pruned to eliminate duplicates Z: 50 28.863 1.951 0.550 0.583 0.878 0.694 CA 1.435 50 residues pruned to eliminate duplicates Z: 49 38.128 2.064 0.675 0.651 0.938 0.688 CB 1.475 49 residues pruned to eliminate duplicates Z: 36 29.305 2.051 0.576 0.627 0.971 0.800 CA 1.400 36 residues pruned to eliminate duplicates Z: 41 37.474 2.112 0.687 0.681 0.975 0.800 CA 1.444 41 residues pruned to eliminate duplicates Z: 36 26.253 2.054 0.333 0.650 0.943 0.771 CA 1.495 36 residues pruned to eliminate duplicates Z: 42 35.102 2.067 0.688 0.665 0.951 0.780 CA 1.418 42 residues pruned to eliminate duplicates Z: 51 32.059 2.010 0.586 0.621 0.900 0.680 CB 1.410 51 residues pruned to eliminate duplicates Z: 35 34.199 2.108 0.541 0.688 0.971 0.853 CA 1.565 35 residues pruned to eliminate duplicates Z: 42 38.895 2.115 0.640 0.649 1.000 0.756 CA 1.524 42 residues pruned to eliminate duplicates Z: 50 36.538 2.047 0.636 0.630 0.959 0.714 CA 1.438 50 residues pruned to eliminate duplicates Z: 36 34.033 2.079 0.628 0.654 0.971 0.771 CA 1.516 36 residues pruned to eliminate duplicates Z: 41 44.590 2.122 0.837 0.707 1.000 0.650 CB 1.498 41 residues pruned to eliminate duplicates Z: 36 34.603 2.061 0.697 0.665 0.943 0.743 CA 1.522 36 residues pruned to eliminate duplicates Z: 42 37.564 2.118 0.688 0.650 0.976 0.659 CB 1.463 42 residues pruned to eliminate duplicates Z: 42 34.611 2.052 0.731 0.632 0.902 0.585 CB 1.491 42 residues pruned to eliminate duplicates Z: 35 36.786 2.117 0.709 0.677 0.971 0.735 CA 1.527 35 residues pruned to eliminate duplicates Z: 34 33.967 2.105 0.620 0.665 0.970 0.667 CB 1.536 34 residues pruned to eliminate duplicates Z: 41 36.841 2.123 0.590 0.666 0.975 0.725 CB 1.518 41 residues pruned to eliminate duplicates Z: 36 27.365 2.046 0.607 0.663 0.800 0.600 CB 1.513 36 residues pruned to eliminate duplicates Z: 76 42.586 2.002 0.581 0.653 0.973 0.627 CA 1.384 76 residues pruned to eliminate duplicates Z: 47 34.998 2.115 0.482 0.640 0.957 0.739 CB 1.510 47 residues pruned to eliminate duplicates Z: 34 31.760 2.118 0.499 0.671 0.970 0.758 CA 1.533 34 residues pruned to eliminate duplicates Z: 41 38.763 2.144 0.650 0.674 1.000 0.675 CA 1.476 41 residues pruned to eliminate duplicates Z: 49 39.052 2.075 0.584 0.621 0.979 0.667 CB 1.562 49 residues pruned to eliminate duplicates Z: 40 41.187 2.149 0.738 0.665 1.000 0.744 CB 1.516 40 residues pruned to eliminate duplicates Z: 41 38.639 2.046 0.778 0.672 0.925 0.625 CB 1.549 41 residues pruned to eliminate duplicates Z: 38 31.932 2.004 0.723 0.633 0.919 0.459 CA 1.460 38 residues pruned to eliminate duplicates Z: 34 36.100 2.119 0.749 0.688 0.939 0.667 CA 1.519 34 residues pruned to eliminate duplicates Z: 40 40.795 2.140 0.753 0.673 1.000 0.667 CB 1.484 40 residues pruned to eliminate duplicates Z: 35 34.772 2.048 0.795 0.686 0.941 0.735 CB 1.454 35 residues pruned to eliminate duplicates Z: 11 11.400 1.748 0.613 0.624 0.800 0.500 CB 1.422 11 residues pruned to eliminate duplicates Z: 13 21.942 1.980 0.836 0.813 0.917 0.500 CB 1.448 13 residues pruned to eliminate duplicates Z: 11 12.677 1.982 0.808 0.649 0.700 0.500 CB 1.390 11 residues pruned to eliminate duplicates Z: 9 12.748 1.982 0.498 0.686 0.875 0.500 N 1.462 9 residues pruned to eliminate duplicates Z: 9 10.049 1.774 0.957 0.642 0.875 0.250 N 1.024 9 residues pruned to eliminate duplicates Z: 30 24.953 1.878 0.564 0.687 0.966 0.621 CB 1.376 30 residues pruned to eliminate duplicates Z: 12 26.172 2.132 0.703 0.874 1.000 0.727 CB 1.581 12 residues pruned to eliminate duplicates Z: 15 23.169 2.042 0.654 0.825 0.929 0.786 CB 1.491 15 residues pruned to eliminate duplicates Z: 17 21.611 1.945 0.816 0.802 0.938 0.625 CB 1.254 17 residues pruned to eliminate duplicates Z: 23 23.887 1.932 0.590 0.672 1.000 0.727 CA 1.415 23 residues pruned to eliminate duplicates Z: 23 19.987 1.923 0.520 0.596 0.955 0.545 CA 1.394 23 residues pruned to eliminate duplicates Z: 14 15.395 1.952 1.005 0.688 0.692 0.308 CB 1.327 14 residues pruned to eliminate duplicates Z: 30 24.885 1.920 0.799 0.762 0.862 0.690 CA 1.230 30 residues pruned to eliminate duplicates Z: 32 25.312 1.930 0.739 0.748 0.903 0.742 CA 1.202 32 residues pruned to eliminate duplicates Z: 35 37.003 1.990 0.825 0.844 0.971 0.676 CA 1.340 35 residues pruned to eliminate duplicates Z: 36 36.636 1.964 0.980 0.809 0.886 0.600 CA 1.373 36 residues pruned to eliminate duplicates Z: 30 26.834 1.883 0.843 0.772 0.931 0.724 CA 1.213 30 residues pruned to eliminate duplicates Z: 23 23.619 1.757 0.878 0.781 0.955 0.636 CA 1.249 23 residues pruned to eliminate duplicates Z: 15 19.984 1.982 0.714 0.771 0.929 0.786 CA 1.332 15 residues pruned to eliminate duplicates Z: 30 30.741 1.954 0.879 0.759 0.862 0.690 CA 1.433 30 residues pruned to eliminate duplicates Z: 32 37.380 1.997 0.876 0.854 0.968 0.419 CB 1.367 32 residues pruned to eliminate duplicates Z: 44 42.388 1.959 0.890 0.851 0.977 0.395 CB 1.323 44 residues pruned to eliminate duplicates Z: 17 26.063 1.968 0.892 0.726 0.938 0.750 CA 1.523 17 residues pruned to eliminate duplicates Z: 30 24.913 1.920 0.836 0.764 0.828 0.621 CA 1.254 30 residues pruned to eliminate duplicates Z: 32 39.066 1.942 0.998 0.793 0.968 0.516 CB 1.445 32 residues pruned to eliminate duplicates Z: 28 31.400 1.930 1.015 0.846 0.926 0.556 CA 1.247 28 residues pruned to eliminate duplicates Z: 29 38.831 2.031 1.004 0.815 0.929 0.500 CB 1.476 29 residues pruned to eliminate duplicates Z: 43 32.216 1.923 0.771 0.839 0.929 0.857 CA 1.174 43 residues pruned to eliminate duplicates Z: 28 28.657 1.906 1.044 0.798 0.889 0.519 CA 1.227 28 residues pruned to eliminate duplicates Z: 37 41.053 1.985 1.026 0.874 0.917 0.639 CA 1.351 37 residues pruned to eliminate duplicates Z: 50 36.354 1.923 0.767 0.845 0.898 0.694 CA 1.266 50 residues pruned to eliminate duplicates Z: 16 9.745 1.801 0.466 0.582 0.867 0.667 CA 1.016 16 residues pruned to eliminate duplicates Z: 30 18.328 1.778 0.569 0.745 0.931 0.828 CA 1.053 30 residues pruned to eliminate duplicates Z: 28 23.641 1.882 0.788 0.778 0.963 0.741 CA 1.098 28 residues pruned to eliminate duplicates Z: 28 23.796 1.869 0.798 0.790 0.963 0.815 CA 1.097 28 residues pruned to eliminate duplicates Z: 29 20.793 1.826 0.801 0.743 0.929 0.750 CA 1.035 29 residues pruned to eliminate duplicates Z: 29 21.283 1.846 0.722 0.722 0.964 0.714 CA 1.073 29 residues pruned to eliminate duplicates Z: 26 24.626 1.892 0.898 0.811 1.000 0.920 CA 1.046 26 residues pruned to eliminate duplicates Z: 24 20.039 1.873 0.686 0.676 1.000 0.652 CA 1.125 24 residues pruned to eliminate duplicates Z: 14 14.058 1.915 0.689 0.836 0.923 0.692 CA 0.978 14 residues pruned to eliminate duplicates Z: 29 22.299 1.866 0.654 0.800 1.000 0.786 CA 1.050 29 residues pruned to eliminate duplicates Z: 27 26.850 1.879 0.903 0.764 1.000 0.731 CA 1.165 27 residues pruned to eliminate duplicates Z: 28 24.213 1.897 0.767 0.754 0.926 0.778 CA 1.197 28 residues pruned to eliminate duplicates Z: 15 21.383 1.993 1.034 0.765 0.929 0.929 CA 1.200 15 residues pruned to eliminate duplicates Z: 32 23.554 1.815 0.954 0.733 0.903 0.742 CA 1.071 32 residues pruned to eliminate duplicates Z: 39 28.074 1.897 0.671 0.636 0.947 0.658 CB 1.335 39 residues pruned to eliminate duplicates Z: 28 24.751 1.889 0.771 0.698 0.963 0.667 CA 1.234 28 residues pruned to eliminate duplicates Z: 28 26.830 1.933 0.774 0.689 0.926 0.593 CA 1.367 28 residues pruned to eliminate duplicates Z: 28 16.140 1.817 0.293 0.556 0.963 0.593 CB 1.300 28 residues pruned to eliminate duplicates Z: 21 13.087 1.869 0.331 0.518 0.900 0.450 CA 1.284 21 residues pruned to eliminate duplicates Z: 20 10.705 1.723 0.400 0.521 0.947 0.632 CB 1.052 20 residues pruned to eliminate duplicates Z: 28 12.291 1.761 0.264 0.523 0.889 0.556 CA 1.169 28 residues pruned to eliminate duplicates Z: 39 19.748 1.831 0.539 0.580 0.842 0.395 CB 1.250 39 residues pruned to eliminate duplicates Z: 27 14.969 1.808 0.380 0.509 0.962 0.615 CB 1.212 27 residues pruned to eliminate duplicates Z: 52 28.692 1.806 0.821 0.614 0.941 0.569 CA 1.165 52 residues pruned to eliminate duplicates Z: 30 21.718 1.887 0.737 0.620 0.897 0.724 CA 1.226 30 residues pruned to eliminate duplicates Z: 15 9.734 1.771 0.461 0.628 0.857 0.500 CA 1.040 15 residues pruned to eliminate duplicates Z: 22 10.178 1.761 0.307 0.414 0.810 0.286 CB 1.304 22 residues pruned to eliminate duplicates Z: 40 24.301 1.877 0.630 0.613 0.872 0.487 CB 1.312 40 residues pruned to eliminate duplicates Z: 20 13.957 1.740 0.499 0.469 0.947 0.526 CB 1.337 19 residues pruned to eliminate duplicates Z: 7 4.728 1.582 0.523 0.317 0.833 0.333 N 1.177 7 residues pruned to eliminate duplicates Z: 20 10.740 1.760 0.334 0.497 0.842 0.632 CB 1.250 20 residues pruned to eliminate duplicates Z: 15 12.792 1.755 0.413 0.512 1.000 0.571 CA 1.362 15 residues pruned to eliminate duplicates Z: 37 19.289 1.816 0.416 0.561 0.889 0.639 CA 1.325 48 residues pruned to eliminate duplicates Z: 39 32.914 2.039 0.662 0.588 0.947 0.526 CB 1.529 39 residues pruned to eliminate duplicates Z: 38 31.233 2.072 0.612 0.571 0.946 0.568 CB 1.517 38 residues pruned to eliminate duplicates Z: 38 30.112 2.057 0.532 0.557 0.946 0.541 CB 1.573 38 residues pruned to eliminate duplicates Z: 8 10.458 1.926 0.463 0.562 1.000 0.571 N 1.321 8 residues pruned to eliminate duplicates Z: 9 6.820 1.800 0.472 0.522 0.750 0.750 CA 1.187 9 residues pruned to eliminate duplicates Z: 34 20.928 1.999 0.569 0.422 0.848 0.576 CB 1.485 34 residues pruned to eliminate duplicates Z: 40 31.272 2.033 0.633 0.571 0.923 0.564 CA 1.525 40 residues pruned to eliminate duplicates Z: 39 30.814 2.037 0.597 0.584 0.947 0.605 CB 1.496 38 residues pruned to eliminate duplicates Z: 6 4.417 1.601 0.293 0.361 1.000 0.600 CB 1.107 6 residues pruned to eliminate duplicates Z: 30 29.528 2.070 0.685 0.583 0.966 0.655 CB 1.504 30 residues pruned to eliminate duplicates Z: 37 31.401 2.090 0.663 0.554 0.917 0.611 CB 1.558 37 residues pruned to eliminate duplicates Z: 37 34.124 2.067 0.623 0.603 0.972 0.694 CB 1.582 37 residues pruned to eliminate duplicates Z: 28 28.167 2.105 0.677 0.601 0.889 0.667 CB 1.569 28 residues pruned to eliminate duplicates Z: 37 28.926 2.070 0.578 0.543 0.917 0.528 CB 1.544 37 residues pruned to eliminate duplicates Z: 37 30.867 2.065 0.690 0.562 0.889 0.583 CB 1.562 37 residues pruned to eliminate duplicates Z: 31 28.730 2.049 0.748 0.610 0.900 0.567 CB 1.466 31 residues pruned to eliminate duplicates Z: 38 33.990 2.062 0.608 0.601 0.973 0.622 CB 1.573 38 residues pruned to eliminate duplicates Z: 38 29.873 2.054 0.582 0.581 0.919 0.541 CB 1.521 38 residues pruned to eliminate duplicates Z: 30 28.641 2.083 0.740 0.575 0.897 0.586 CB 1.523 30 residues pruned to eliminate duplicates Z: 37 37.488 2.115 0.744 0.640 0.944 0.694 CB 1.574 38 residues pruned to eliminate duplicates Z: 17 27.192 2.054 0.776 0.843 1.000 0.812 CB 1.388 18 residues pruned to eliminate duplicates Z: 18 19.116 1.970 0.740 0.809 0.824 0.706 CB 1.255 18 residues pruned to eliminate duplicates Z: 29 31.945 2.125 0.776 0.573 0.964 0.607 CB 1.546 29 residues pruned to eliminate duplicates Z: 40 33.014 2.032 0.653 0.578 0.974 0.590 CA 1.498 40 residues pruned to eliminate duplicates Z: 32 30.608 2.027 0.837 0.551 0.903 0.516 CB 1.555 30 residues pruned to eliminate duplicates Z: 16 22.490 2.076 0.586 0.844 1.000 0.667 CB 1.313 16 residues pruned to eliminate duplicates Z: 39 28.289 2.023 0.592 0.543 0.895 0.526 CA 1.527 39 residues pruned to eliminate duplicates Z: 39 31.499 2.007 0.722 0.553 0.921 0.605 CB 1.524 39 residues pruned to eliminate duplicates Z: 39 30.144 2.005 0.700 0.544 0.921 0.605 CB 1.492 39 residues pruned to eliminate duplicates Z: 11 9.844 1.738 0.944 0.380 0.900 0.100 CB 1.163 10 residues pruned to eliminate duplicates Z: 18 24.101 2.025 0.607 0.804 1.000 0.706 CB 1.378 18 residues pruned to eliminate duplicates Z: 31 31.090 2.062 0.798 0.581 0.933 0.633 CB 1.517 31 residues pruned to eliminate duplicates Z: 9 7.183 1.598 0.192 0.793 0.875 0.375 CB 1.178 9 residues pruned to eliminate duplicates Z: 9 4.323 1.476 0.173 0.426 1.000 0.250 CA 0.954 9 residues pruned to eliminate duplicates Z: 8 5.735 1.561 0.291 0.808 0.857 0.286 CA 0.959 8 residues pruned to eliminate duplicates Z: 18 10.747 1.703 0.387 0.635 0.824 0.529 CA 1.181 16 residues pruned to eliminate duplicates Z: 25 15.480 1.804 0.481 0.533 0.917 0.500 CA 1.249 26 residues pruned to eliminate duplicates Z: 27 11.819 1.563 0.403 0.524 0.885 0.423 CB 1.168 19 residues pruned to eliminate duplicates Z: 18 11.035 1.678 0.358 0.651 0.941 0.471 CA 1.084 18 residues pruned to eliminate duplicates Z: 22 11.615 1.716 0.235 0.546 0.905 0.333 CA 1.263 27 residues pruned to eliminate duplicates Z: 17 11.813 1.720 0.384 0.678 0.875 0.438 CA 1.203 17 residues pruned to eliminate duplicates Z: 23 14.112 1.670 0.350 0.562 0.955 0.455 N 1.316 23 residues pruned to eliminate duplicates Z: 17 12.150 1.658 0.396 0.647 0.938 0.562 CA 1.220 17 residues pruned to eliminate duplicates Z: 28 14.197 1.776 0.451 0.470 0.852 0.481 CA 1.284 28 residues pruned to eliminate duplicates Z: 19 11.130 1.752 0.293 0.566 0.833 0.444 CA 1.304 19 residues pruned to eliminate duplicates Z: 8 5.714 1.884 0.083 0.351 0.857 0.571 CA 1.451 8 residues pruned to eliminate duplicates Z: 7 6.596 1.831 0.085 0.437 1.000 0.500 CB 1.447 7 residues pruned to eliminate duplicates Z: 17 8.523 1.776 0.601 0.300 0.750 0.375 CA 1.249 17 residues pruned to eliminate duplicates Z: 14 8.249 1.862 0.417 0.290 0.846 0.538 CA 1.297 14 residues pruned to eliminate duplicates Z: 15 8.503 1.781 0.410 0.312 0.857 0.571 CA 1.301 15 residues pruned to eliminate duplicates Z: 31 20.845 1.779 0.588 0.583 0.900 0.667 CA 1.382 31 residues pruned to eliminate duplicates Z: 26 14.736 1.864 0.635 0.407 0.760 0.560 CA 1.403 26 residues pruned to eliminate duplicates Z: 18 9.279 1.760 0.429 0.376 0.765 0.471 CA 1.335 18 residues pruned to eliminate duplicates Z: 13 12.282 1.909 0.581 0.460 0.833 0.583 CA 1.468 13 residues pruned to eliminate duplicates Z: 13 12.683 1.967 0.612 0.417 0.917 0.667 CA 1.373 13 residues pruned to eliminate duplicates Z: 12 13.538 1.930 0.625 0.455 0.909 0.545 CA 1.499 12 residues pruned to eliminate duplicates Z: 26 13.917 1.821 0.482 0.362 0.880 0.560 CB 1.360 26 residues pruned to eliminate duplicates Z: 23 15.025 1.805 0.643 0.398 0.864 0.500 CB 1.394 23 residues pruned to eliminate duplicates Z: 20 16.245 1.913 0.811 0.374 0.842 0.474 CB 1.462 20 residues pruned to eliminate duplicates Z: 13 7.183 1.780 0.443 0.305 0.917 0.333 CB 1.094 13 residues pruned to eliminate duplicates Z: 13 7.919 1.778 0.431 0.267 0.917 0.583 CB 1.278 13 residues pruned to eliminate duplicates Z: 13 7.523 1.726 0.382 0.329 0.917 0.500 CB 1.199 13 residues pruned to eliminate duplicates Z: 13 11.034 1.724 0.831 0.467 0.833 0.583 CA 1.252 13 residues pruned to eliminate duplicates Z: 22 15.060 1.775 0.555 0.555 0.857 0.619 CA 1.317 22 residues pruned to eliminate duplicates Z: 11 10.507 1.687 0.634 0.548 0.900 0.600 CB 1.278 11 residues pruned to eliminate duplicates Z: 10 14.940 1.836 1.186 0.598 0.778 0.667 CB 1.453 10 residues pruned to eliminate duplicates Z: 13 11.548 1.768 0.920 0.508 0.833 0.583 CB 1.168 8 residues pruned to eliminate duplicates Z: 7 3.982 1.508 0.613 0.382 1.000 0.500 CA 0.758 7 residues pruned to eliminate duplicates Z: 10 11.122 1.804 0.634 0.564 1.000 0.444 CB 1.182 10 residues pruned to eliminate duplicates Z: 6 6.295 1.606 0.765 0.310 1.000 0.600 CA 1.226 6 residues pruned to eliminate duplicates 502 residues left after pruning, divided into chains as follows: A: 7 B: 12 C: 12 D: 16 E: 21 F: 7 G: 14 H: 13 I: 15 J: 6 K: 16 L: 47 M: 60 N: 8 O: 41 P: 110 Q: 39 R: 45 S: 13 CC for partial structure against native data = 34.99 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.422, Connect. = 0.698 for dens.mod. cycle 1 = 0.300, Contrast = 0.479, Connect. = 0.721 for dens.mod. cycle 2 = 0.300, Contrast = 0.561, Connect. = 0.750 for dens.mod. cycle 3 = 0.300, Contrast = 0.564, Connect. = 0.752 for dens.mod. cycle 4 = 0.300, Contrast = 0.570, Connect. = 0.753 for dens.mod. cycle 5 = 0.300, Contrast = 0.573, Connect. = 0.755 for dens.mod. cycle 6 = 0.300, Contrast = 0.576, Connect. = 0.757 for dens.mod. cycle 7 = 0.300, Contrast = 0.577, Connect. = 0.758 for dens.mod. cycle 8 = 0.300, Contrast = 0.579, Connect. = 0.759 for dens.mod. cycle 9 = 0.300, Contrast = 0.579, Connect. = 0.760 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2697 peaks > 0.5 sigma used to seed fragment search Space for about 763 unique residues taking solvent into account 638 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 15.942 1.847 0.168 0.826 1.000 0.786 CA 1.490 B: 13 20.502 1.969 0.670 0.934 0.917 0.917 CA 1.369 15 residues pruned to eliminate duplicates C: 17 25.079 1.954 0.624 0.895 1.000 0.875 CA 1.417 D: 12 14.573 2.035 0.197 0.895 0.909 0.909 CA 1.423 12 residues pruned to eliminate duplicates E: 19 30.164 2.003 0.741 0.869 0.944 0.833 CB 1.577 F: 15 16.747 1.799 0.364 0.884 0.929 0.857 N 1.419 G: 19 20.732 1.761 0.650 0.874 0.944 0.833 N 1.296 15 residues pruned to eliminate duplicates H: 29 37.396 1.917 0.977 0.894 1.000 0.607 CB 1.338 19 residues pruned to eliminate duplicates I: 11 9.540 1.777 0.505 0.511 1.000 0.900 CB 1.117 J: 14 24.077 1.864 0.736 0.906 1.000 0.615 CA 1.467 13 residues pruned to eliminate duplicates K: 46 41.077 1.903 0.961 0.886 0.933 0.600 CA 1.269 28 residues pruned to eliminate duplicates L: 46 44.556 1.966 0.845 0.914 1.000 0.756 CA 1.295 46 residues pruned to eliminate duplicates M: 27 36.053 1.925 0.777 0.901 1.000 0.731 CB 1.475 27 residues pruned to eliminate duplicates N: 19 13.127 1.796 0.449 0.468 0.833 0.500 CB 1.474 O: 10 24.739 1.971 1.279 0.910 1.000 0.444 CB 1.302 P: 20 29.375 2.018 0.639 0.872 0.947 0.789 CB 1.568 19 residues pruned to eliminate duplicates Q: 18 25.033 1.923 0.922 0.886 0.941 0.706 CB 1.260 16 residues pruned to eliminate duplicates R: 31 31.727 1.899 0.661 0.897 1.000 0.933 CA 1.315 31 residues pruned to eliminate duplicates S: 13 12.957 1.983 0.538 0.452 1.000 0.583 CB 1.288 T: 17 17.515 1.972 0.329 0.795 0.938 0.625 CB 1.376 U: 18 14.941 1.945 0.288 0.769 0.882 0.706 CB 1.292 18 residues pruned to eliminate duplicates V: 52 34.757 2.003 0.547 0.624 0.961 0.706 CB 1.454 17 residues pruned to eliminate duplicates W: 31 36.151 1.913 0.923 0.872 0.967 0.600 CA 1.353 31 residues pruned to eliminate duplicates X: 10 17.100 1.904 1.304 0.838 1.000 0.667 CB 0.971 10 residues pruned to eliminate duplicates Y: 13 21.445 1.866 0.774 0.929 1.000 0.667 CA 1.309 13 residues pruned to eliminate duplicates Z: 11 8.416 1.602 0.379 0.510 0.900 0.500 CA 1.326 11 residues pruned to eliminate duplicates Z: 14 18.627 1.762 0.990 0.833 0.923 0.846 CB 1.198 10 residues pruned to eliminate duplicates Z: 75 41.945 1.956 0.633 0.664 0.959 0.703 CB 1.367 90 residues pruned to eliminate duplicates Z: 38 22.071 1.835 0.570 0.570 0.919 0.568 CB 1.281 19 residues pruned to eliminate duplicates Z: 11 21.938 2.129 0.479 0.910 1.000 0.900 CA 1.562 12 residues pruned to eliminate duplicates Z: 12 16.246 1.947 0.623 0.895 1.000 0.909 CA 1.111 12 residues pruned to eliminate duplicates Z: 32 30.313 2.096 0.566 0.612 0.968 0.677 CA 1.542 32 residues pruned to eliminate duplicates Z: 10 11.510 1.763 0.790 0.544 1.000 0.778 CA 1.164 Z: 18 18.094 2.006 0.382 0.771 1.000 0.765 CA 1.245 18 residues pruned to eliminate duplicates Z: 19 28.702 2.035 0.662 0.879 0.944 0.833 CB 1.535 19 residues pruned to eliminate duplicates Z: 11 20.117 1.854 0.853 0.910 1.000 0.900 CA 1.313 11 residues pruned to eliminate duplicates Z: 21 17.297 1.740 0.687 0.822 0.950 0.650 CB 1.049 Z: 19 28.097 1.965 0.650 0.877 0.944 0.611 CB 1.571 19 residues pruned to eliminate duplicates Z: 12 22.441 2.050 0.796 0.841 0.909 0.818 CA 1.508 11 residues pruned to eliminate duplicates Z: 47 37.871 1.935 0.745 0.871 0.913 0.826 CB 1.321 48 residues pruned to eliminate duplicates Z: 9 8.072 1.595 0.566 0.583 0.875 0.625 CA 1.206 Z: 9 9.671 1.770 0.244 0.813 1.000 0.875 CA 1.183 Z: 15 28.740 2.078 0.639 0.914 1.000 1.000 CB 1.595 15 residues pruned to eliminate duplicates Z: 20 21.136 1.963 0.300 0.868 0.947 0.789 CA 1.466 20 residues pruned to eliminate duplicates Z: 47 49.374 1.932 1.005 0.920 0.978 0.543 CB 1.353 47 residues pruned to eliminate duplicates Z: 18 19.019 1.959 0.680 0.809 1.000 0.529 CB 1.070 17 residues pruned to eliminate duplicates Z: 17 11.131 1.905 0.544 0.397 0.875 0.500 CB 1.205 Z: 10 6.161 1.825 0.483 0.450 0.889 0.778 CA 0.899 Z: 39 31.813 2.011 0.639 0.601 0.947 0.553 CB 1.502 32 residues pruned to eliminate duplicates Z: 7 9.667 1.780 0.473 0.758 1.000 0.833 CB 1.196 Z: 32 29.361 1.882 0.427 0.882 1.000 0.742 CA 1.421 32 residues pruned to eliminate duplicates Z: 21 9.531 1.618 0.267 0.585 0.850 0.450 CB 1.128 Z: 34 28.007 1.906 0.648 0.865 0.909 0.606 CA 1.250 34 residues pruned to eliminate duplicates Z: 12 20.867 2.050 0.287 0.893 1.000 0.545 N 1.712 12 residues pruned to eliminate duplicates Z: 24 26.084 1.906 0.558 0.845 1.000 0.870 CB 1.362 24 residues pruned to eliminate duplicates Z: 19 24.061 1.969 0.473 0.898 1.000 0.889 CA 1.399 19 residues pruned to eliminate duplicates Z: 15 24.466 2.007 0.551 0.867 1.000 0.786 CB 1.537 15 residues pruned to eliminate duplicates Z: 14 22.979 1.891 0.602 0.840 1.000 0.769 CB 1.569 14 residues pruned to eliminate duplicates Z: 11 22.086 1.946 1.143 0.822 0.900 0.600 CB 1.407 11 residues pruned to eliminate duplicates Z: 18 22.735 1.926 0.744 0.844 1.000 0.765 CB 1.221 19 residues pruned to eliminate duplicates Z: 46 38.854 1.949 0.751 0.909 1.000 0.733 CA 1.204 46 residues pruned to eliminate duplicates Z: 28 16.360 1.849 0.441 0.469 0.889 0.481 CA 1.372 8 residues pruned to eliminate duplicates Z: 48 22.485 1.863 0.477 0.669 0.957 0.574 CA 1.065 57 residues pruned to eliminate duplicates Z: 18 22.390 1.963 0.655 0.787 0.941 0.647 CB 1.380 18 residues pruned to eliminate duplicates Z: 6 5.105 1.708 0.456 0.640 0.800 0.600 CB 1.007 6 residues pruned to eliminate duplicates Z: 15 15.997 1.801 0.644 0.862 1.000 0.857 CB 1.060 Z: 15 11.738 1.632 0.780 0.619 0.857 0.643 CA 1.126 Z: 13 21.645 1.967 0.889 0.882 0.917 0.667 CA 1.328 13 residues pruned to eliminate duplicates Z: 17 19.393 1.931 0.658 0.786 0.875 0.688 CB 1.345 17 residues pruned to eliminate duplicates Z: 13 15.242 1.824 0.604 0.888 0.917 0.750 CA 1.182 13 residues pruned to eliminate duplicates Z: 6 5.640 1.687 0.237 0.755 0.800 0.400 CA 1.204 6 residues pruned to eliminate duplicates Z: 26 18.907 1.912 0.408 0.492 0.960 0.600 CA 1.474 26 residues pruned to eliminate duplicates Z: 17 26.410 1.981 0.806 0.886 1.000 0.750 CA 1.332 17 residues pruned to eliminate duplicates Z: 17 26.601 1.983 0.693 0.900 1.000 0.812 CB 1.416 17 residues pruned to eliminate duplicates Z: 23 30.047 1.901 0.754 0.876 1.000 0.682 CB 1.397 23 residues pruned to eliminate duplicates Z: 7 5.095 1.705 0.901 0.488 0.667 0.333 CB 0.974 7 residues pruned to eliminate duplicates Z: 13 12.746 1.800 0.415 0.877 1.000 0.833 CA 1.049 Z: 12 14.729 1.786 1.036 0.637 0.909 0.818 CA 1.181 12 residues pruned to eliminate duplicates Z: 14 10.793 1.901 0.451 0.426 0.846 0.462 CB 1.385 14 residues pruned to eliminate duplicates Z: 23 16.578 1.702 0.719 0.609 0.864 0.636 CA 1.261 11 residues pruned to eliminate duplicates Z: 20 21.180 1.854 0.524 0.823 0.947 0.684 CB 1.372 20 residues pruned to eliminate duplicates Z: 26 31.311 1.963 0.649 0.916 1.000 0.880 CA 1.366 26 residues pruned to eliminate duplicates Z: 47 32.922 1.946 0.599 0.855 0.891 0.630 CA 1.292 47 residues pruned to eliminate duplicates Z: 15 12.840 1.766 0.569 0.507 1.000 0.714 CA 1.230 15 residues pruned to eliminate duplicates Z: 9 8.773 1.792 0.392 0.476 0.875 0.625 CB 1.456 9 residues pruned to eliminate duplicates Z: 17 10.134 1.814 0.553 0.377 0.812 0.562 CB 1.262 17 residues pruned to eliminate duplicates Z: 19 18.516 1.851 0.858 0.607 0.833 0.444 CB 1.375 22 residues pruned to eliminate duplicates Z: 18 20.482 1.998 0.619 0.732 0.882 0.647 CA 1.414 18 residues pruned to eliminate duplicates Z: 8 5.132 1.461 0.284 0.758 1.000 0.714 CB 0.822 Z: 48 25.354 1.926 0.598 0.462 0.872 0.617 CB 1.432 48 residues pruned to eliminate duplicates Z: 13 8.856 1.458 0.694 0.487 0.917 0.583 CA 1.144 Z: 17 28.128 1.985 0.758 0.822 1.000 0.438 CB 1.525 17 residues pruned to eliminate duplicates Z: 6 8.523 2.020 0.088 0.855 1.000 1.000 CB 1.280 6 residues pruned to eliminate duplicates Z: 11 13.654 1.768 0.688 0.557 1.000 0.900 CA 1.370 10 residues pruned to eliminate duplicates Z: 17 26.798 1.898 0.982 0.898 1.000 0.812 CA 1.274 17 residues pruned to eliminate duplicates Z: 14 17.593 1.825 0.397 0.804 1.000 0.769 CB 1.468 14 residues pruned to eliminate duplicates Z: 16 25.776 1.988 0.878 0.894 1.000 0.600 CA 1.279 16 residues pruned to eliminate duplicates Z: 17 15.746 1.775 0.367 0.877 1.000 0.812 CA 1.178 17 residues pruned to eliminate duplicates Z: 16 24.419 2.026 0.702 0.859 0.933 0.467 CB 1.442 16 residues pruned to eliminate duplicates Z: 8 3.222 1.090 0.578 0.631 0.857 0.429 N 0.731 Z: 47 40.608 1.908 0.805 0.901 0.957 0.565 CA 1.297 47 residues pruned to eliminate duplicates Z: 21 25.549 1.911 0.625 0.892 0.950 0.550 CB 1.391 21 residues pruned to eliminate duplicates Z: 19 25.057 1.952 0.541 0.922 1.000 0.944 CA 1.380 19 residues pruned to eliminate duplicates Z: 18 21.542 2.008 0.530 0.755 1.000 0.588 CB 1.355 18 residues pruned to eliminate duplicates Z: 13 14.401 1.824 0.494 0.914 1.000 0.833 CA 1.079 13 residues pruned to eliminate duplicates Z: 17 13.099 1.821 0.638 0.423 0.938 0.625 CA 1.269 13 residues pruned to eliminate duplicates Z: 13 12.057 1.649 1.000 0.488 0.833 0.583 CB 1.281 Z: 18 20.907 2.042 0.553 0.758 0.941 0.765 CA 1.351 18 residues pruned to eliminate duplicates Z: 14 8.781 1.583 0.799 0.361 0.923 0.615 CB 1.076 Z: 19 10.897 1.733 0.688 0.357 0.778 0.611 CA 1.318 19 residues pruned to eliminate duplicates Z: 28 35.068 1.931 0.972 0.899 0.963 0.667 CB 1.315 28 residues pruned to eliminate duplicates Z: 20 32.458 1.919 0.822 0.920 1.000 0.737 CA 1.500 20 residues pruned to eliminate duplicates Z: 7 2.249 1.780 0.040 0.376 0.667 0.500 CB 0.850 Z: 6 6.068 2.015 0.041 0.879 1.000 1.000 CA 0.938 6 residues pruned to eliminate duplicates Z: 10 2.709 1.712 0.032 0.385 0.667 0.444 CB 0.866 4 residues pruned to eliminate duplicates Z: 28 19.064 1.851 0.487 0.572 0.926 0.556 CA 1.343 29 residues pruned to eliminate duplicates Z: 7 3.358 1.448 0.905 0.745 1.000 0.667 CB 0.399 7 residues pruned to eliminate duplicates Z: 42 32.209 2.055 0.523 0.677 0.951 0.780 CA 1.435 42 residues pruned to eliminate duplicates Z: 22 17.399 1.699 0.698 0.831 1.000 0.619 CB 0.989 22 residues pruned to eliminate duplicates Z: 19 12.687 1.632 0.916 0.408 0.833 0.556 N 1.264 18 residues pruned to eliminate duplicates Z: 17 12.436 1.876 0.289 0.843 1.000 0.625 CB 0.957 17 residues pruned to eliminate duplicates Z: 14 21.842 2.032 0.670 0.929 1.000 0.846 CA 1.249 14 residues pruned to eliminate duplicates Z: 31 25.327 1.921 0.310 0.747 1.000 0.867 CA 1.474 35 residues pruned to eliminate duplicates Z: 23 19.313 1.880 0.552 0.588 0.864 0.636 CB 1.502 23 residues pruned to eliminate duplicates Z: 13 12.075 1.847 0.424 0.536 1.000 0.583 CA 1.279 Z: 13 7.097 1.618 0.300 0.576 0.833 0.583 CB 1.087 13 residues pruned to eliminate duplicates Z: 17 23.294 1.944 0.718 0.893 0.938 0.938 CB 1.336 17 residues pruned to eliminate duplicates Z: 17 25.721 1.908 1.012 0.868 1.000 0.562 CB 1.224 17 residues pruned to eliminate duplicates Z: 14 12.876 1.886 0.483 0.495 0.923 0.538 CB 1.390 13 residues pruned to eliminate duplicates Z: 38 28.166 2.038 0.582 0.560 0.892 0.568 CB 1.519 38 residues pruned to eliminate duplicates Z: 8 5.628 1.698 -0.192 0.745 1.000 0.857 N 1.245 Z: 48 37.342 1.917 0.566 0.891 0.979 0.787 CA 1.333 48 residues pruned to eliminate duplicates Z: 11 11.457 1.668 0.639 0.823 0.900 0.500 CA 1.112 Z: 10 12.439 1.797 0.623 0.902 1.000 0.667 CB 1.014 10 residues pruned to eliminate duplicates Z: 16 11.396 1.868 0.400 0.608 1.000 0.800 CA 1.015 16 residues pruned to eliminate duplicates Z: 37 33.369 2.077 0.574 0.614 0.972 0.556 CB 1.570 37 residues pruned to eliminate duplicates Z: 41 13.943 1.594 0.387 0.490 0.875 0.600 CB 1.150 32 residues pruned to eliminate duplicates Z: 6 2.171 1.694 0.338 0.555 0.400 0.200 CB 1.015 Z: 17 22.513 1.972 0.479 0.891 1.000 0.875 CB 1.387 17 residues pruned to eliminate duplicates Z: 24 19.816 1.946 0.518 0.541 0.913 0.652 CA 1.471 24 residues pruned to eliminate duplicates Z: 28 21.050 1.834 0.657 0.612 0.926 0.556 CB 1.295 28 residues pruned to eliminate duplicates Z: 14 10.932 1.646 0.588 0.805 0.923 0.462 CA 0.963 14 residues pruned to eliminate duplicates Z: 9 10.320 1.671 0.565 0.788 1.000 0.500 CA 1.084 Z: 13 14.696 1.725 0.601 0.905 0.917 0.750 CA 1.192 13 residues pruned to eliminate duplicates Z: 32 28.458 2.049 0.564 0.647 0.968 0.774 CA 1.437 32 residues pruned to eliminate duplicates Z: 12 7.093 1.632 0.346 0.418 0.818 0.818 CA 1.296 Z: 13 17.877 1.913 0.481 0.874 1.000 0.583 CA 1.325 13 residues pruned to eliminate duplicates Z: 40 27.666 1.816 0.697 0.675 0.949 0.667 CA 1.289 40 residues pruned to eliminate duplicates Z: 8 3.590 1.383 -0.044 0.812 1.000 0.857 CB 0.782 8 residues pruned to eliminate duplicates Z: 9 8.782 1.817 0.772 0.490 1.000 0.500 CB 0.974 7 residues pruned to eliminate duplicates Z: 15 7.581 1.581 0.736 0.346 0.786 0.429 CB 1.111 Z: 12 9.739 1.654 0.619 0.548 0.818 0.636 CB 1.279 Z: 23 18.971 1.692 0.842 0.808 0.909 0.545 CB 1.091 23 residues pruned to eliminate duplicates Z: 14 7.455 1.679 0.435 0.435 0.846 0.538 CB 1.086 14 residues pruned to eliminate duplicates Z: 10 4.441 1.624 0.206 0.467 0.889 0.667 CB 0.880 Z: 16 21.204 1.992 0.701 0.908 1.000 0.933 CA 1.147 16 residues pruned to eliminate duplicates Z: 6 2.128 1.485 -0.310 0.574 1.000 0.800 CB 0.865 Z: 34 20.390 1.955 0.420 0.492 0.909 0.455 CB 1.418 34 residues pruned to eliminate duplicates Z: 14 8.840 1.687 0.287 0.829 0.846 0.692 CA 1.004 14 residues pruned to eliminate duplicates Z: 10 2.717 1.491 0.482 0.230 0.778 0.556 CB 0.722 Z: 20 30.554 1.951 0.845 0.874 0.947 0.474 CB 1.496 20 residues pruned to eliminate duplicates Z: 13 18.297 1.920 0.496 0.898 0.917 0.833 CA 1.435 13 residues pruned to eliminate duplicates Z: 16 24.327 1.972 0.762 0.884 1.000 0.533 CA 1.306 16 residues pruned to eliminate duplicates Z: 13 12.018 1.825 0.521 0.522 0.917 0.500 CA 1.335 13 residues pruned to eliminate duplicates Z: 7 4.986 1.728 -0.127 0.727 1.000 0.667 CB 1.099 7 residues pruned to eliminate duplicates Z: 6 6.316 1.674 0.134 0.599 1.000 0.600 O 1.354 6 residues pruned to eliminate duplicates Z: 6 5.989 1.633 0.297 0.673 1.000 0.600 CB 1.078 Z: 14 5.694 1.723 0.195 0.382 0.769 0.615 CB 1.130 14 residues pruned to eliminate duplicates Z: 6 5.661 1.623 0.304 0.825 1.000 0.800 CB 0.903 6 residues pruned to eliminate duplicates Z: 6 3.317 1.852 0.252 0.393 0.600 0.400 CB 1.194 6 residues pruned to eliminate duplicates Z: 59 22.001 1.800 0.465 0.537 0.879 0.569 CA 1.201 100 residues pruned to eliminate duplicates Z: 22 15.127 1.711 0.642 0.837 0.905 0.524 CB 0.971 22 residues pruned to eliminate duplicates Z: 20 16.520 1.872 0.596 0.505 1.000 0.526 CB 1.263 Z: 13 14.789 1.843 0.753 0.903 1.000 0.917 CA 0.942 13 residues pruned to eliminate duplicates Z: 14 11.682 1.782 0.636 0.426 0.923 0.538 CA 1.301 Z: 11 13.741 1.817 0.539 0.900 1.000 0.800 CB 1.110 11 residues pruned to eliminate duplicates Z: 11 21.951 1.995 0.640 0.883 1.000 0.900 CB 1.534 11 residues pruned to eliminate duplicates Z: 22 11.923 1.642 0.543 0.528 0.857 0.476 CB 1.165 16 residues pruned to eliminate duplicates Z: 17 17.818 1.921 0.363 0.855 0.938 0.812 CB 1.340 17 residues pruned to eliminate duplicates Z: 16 20.184 1.902 0.739 0.916 1.000 0.933 CB 1.113 16 residues pruned to eliminate duplicates Z: 22 25.018 1.831 0.534 0.879 0.952 0.619 CB 1.480 22 residues pruned to eliminate duplicates Z: 21 15.263 1.906 0.517 0.462 0.950 0.600 CA 1.292 21 residues pruned to eliminate duplicates Z: 15 7.770 1.798 0.259 0.420 0.714 0.500 CA 1.397 15 residues pruned to eliminate duplicates Z: 45 25.149 1.789 0.521 0.619 0.932 0.682 CA 1.336 45 residues pruned to eliminate duplicates Z: 8 2.670 1.566 0.468 0.529 0.714 0.571 CB 0.597 Z: 15 13.150 1.620 0.617 0.830 1.000 0.786 CA 1.009 14 residues pruned to eliminate duplicates Z: 19 14.074 1.834 0.297 0.545 1.000 0.611 CB 1.334 19 residues pruned to eliminate duplicates Z: 25 12.371 1.759 0.429 0.408 0.875 0.750 CA 1.264 20 residues pruned to eliminate duplicates Z: 48 43.896 1.934 0.874 0.897 0.957 0.660 CA 1.321 48 residues pruned to eliminate duplicates Z: 38 26.358 2.014 0.512 0.583 0.865 0.568 CB 1.519 38 residues pruned to eliminate duplicates Z: 9 12.175 1.672 0.606 0.842 1.000 0.875 CB 1.194 7 residues pruned to eliminate duplicates Z: 14 15.707 1.612 0.733 0.908 1.000 0.923 CA 1.107 14 residues pruned to eliminate duplicates Z: 9 7.232 1.505 0.320 0.669 1.000 0.750 CA 1.101 8 residues pruned to eliminate duplicates Z: 22 20.788 1.935 0.617 0.602 0.952 0.667 CA 1.382 22 residues pruned to eliminate duplicates Z: 12 9.435 1.781 0.460 0.509 0.818 0.636 CB 1.325 12 residues pruned to eliminate duplicates Z: 13 9.534 1.860 0.555 0.471 0.917 0.500 CB 1.069 13 residues pruned to eliminate duplicates Z: 6 2.839 1.643 -0.248 0.631 0.800 0.600 CB 1.135 Z: 18 12.004 1.647 0.509 0.513 0.941 0.529 CA 1.229 18 residues pruned to eliminate duplicates Z: 16 13.520 1.722 0.426 0.855 1.000 0.600 CB 1.049 Z: 30 18.578 1.902 0.337 0.554 0.862 0.517 CB 1.493 30 residues pruned to eliminate duplicates Z: 6 2.790 1.592 -0.176 0.562 0.800 0.800 CB 1.119 Z: 11 3.853 1.625 0.309 0.360 0.800 0.500 CB 0.832 Z: 16 23.204 1.964 1.088 0.923 0.933 0.467 CB 1.100 16 residues pruned to eliminate duplicates Z: 17 13.820 1.780 0.657 0.537 1.000 0.625 CA 1.129 17 residues pruned to eliminate duplicates Z: 23 28.277 1.894 0.610 0.858 1.000 0.773 CB 1.456 23 residues pruned to eliminate duplicates Z: 10 12.371 1.711 0.758 0.531 1.000 0.556 N 1.330 10 residues pruned to eliminate duplicates Z: 25 10.708 1.649 0.349 0.482 0.833 0.333 CB 1.200 25 residues pruned to eliminate duplicates Z: 29 19.404 1.854 0.452 0.586 0.893 0.571 CB 1.404 29 residues pruned to eliminate duplicates Z: 6 4.685 1.325 0.895 0.748 0.800 0.600 N 0.835 Z: 13 10.100 1.584 0.578 0.461 1.000 0.500 CA 1.214 12 residues pruned to eliminate duplicates Z: 6 5.913 1.833 0.272 0.821 0.800 0.600 CA 1.073 6 residues pruned to eliminate duplicates Z: 15 7.437 1.523 0.597 0.463 0.714 0.500 CB 1.188 Z: 18 11.625 1.532 0.656 0.711 0.882 0.471 CB 1.040 18 residues pruned to eliminate duplicates Z: 9 7.472 1.563 0.637 0.648 0.875 0.750 CA 1.027 9 residues pruned to eliminate duplicates Z: 6 2.431 1.946 -0.466 0.654 0.800 0.600 CB 1.133 6 residues pruned to eliminate duplicates Z: 13 9.627 1.430 0.660 0.626 0.917 0.833 CB 1.135 Z: 9 9.234 1.613 0.518 0.731 0.875 0.625 CA 1.238 9 residues pruned to eliminate duplicates Z: 15 8.628 1.686 0.435 0.413 0.929 0.714 CB 1.125 Z: 7 2.995 1.665 0.033 0.403 1.000 0.667 CB 0.787 7 residues pruned to eliminate duplicates Z: 9 9.610 1.682 0.309 0.812 1.000 0.750 CA 1.176 9 residues pruned to eliminate duplicates Z: 8 4.222 1.442 0.039 0.523 1.000 0.571 N 1.041 Z: 13 10.064 1.707 0.707 0.406 0.917 0.333 CA 1.200 13 residues pruned to eliminate duplicates Z: 14 10.592 1.863 0.124 0.559 1.000 0.615 CA 1.325 14 residues pruned to eliminate duplicates Z: 11 15.968 1.830 0.788 0.827 1.000 0.900 CA 1.163 11 residues pruned to eliminate duplicates 9 1.830 1.284 0.531 0.276 0.750 0.500 CB 0.565 ? Z: 13 14.589 1.774 0.885 0.551 0.917 0.667 CA 1.308 26 residues pruned to eliminate duplicates Z: 6 4.523 1.539 0.294 0.677 0.800 0.600 CA 1.079 Z: 7 4.609 1.558 0.143 0.518 1.000 0.667 CB 1.038 Z: 7 3.383 1.555 0.041 0.674 0.833 0.833 N 0.872 Z: 12 10.564 1.815 0.317 0.794 1.000 0.727 CA 1.030 12 residues pruned to eliminate duplicates Z: 7 2.680 1.427 0.449 0.402 0.667 0.500 CB 0.880 Z: 18 17.883 1.801 0.658 0.819 0.882 0.706 CA 1.248 18 residues pruned to eliminate duplicates Z: 10 14.323 1.790 0.627 0.826 1.000 0.667 CB 1.236 10 residues pruned to eliminate duplicates Z: 8 5.801 1.866 0.135 0.358 0.857 0.286 CA 1.407 Z: 23 19.233 1.828 0.340 0.906 1.000 0.818 CA 1.190 23 residues pruned to eliminate duplicates Z: 7 3.461 1.627 0.363 0.348 0.667 0.333 CB 1.126 Z: 14 14.238 1.663 0.472 0.889 1.000 0.769 CA 1.161 14 residues pruned to eliminate duplicates Z: 15 11.164 1.743 0.394 0.536 0.929 0.429 CB 1.276 17 residues pruned to eliminate duplicates Z: 7 5.353 1.653 0.130 0.611 1.000 0.833 O 1.053 Z: 11 9.572 1.709 0.490 0.874 1.000 1.000 CA 0.866 11 residues pruned to eliminate duplicates Z: 6 2.596 1.365 0.018 0.606 0.800 0.600 CB 0.944 6 residues pruned to eliminate duplicates Z: 9 5.805 1.628 0.384 0.565 0.875 0.500 N 0.977 9 residues pruned to eliminate duplicates Z: 9 6.240 1.586 0.564 0.769 1.000 0.625 CB 0.701 9 residues pruned to eliminate duplicates Z: 20 11.187 1.825 0.434 0.498 0.895 0.684 CA 1.099 20 residues pruned to eliminate duplicates Z: 10 6.962 1.735 0.421 0.529 0.778 0.667 CA 1.177 Z: 10 2.590 1.509 0.494 0.314 0.556 0.444 CB 0.847 Z: 15 9.990 1.692 0.400 0.423 1.000 0.714 CA 1.221 15 residues pruned to eliminate duplicates 6 1.490 1.528 0.570 0.293 0.600 0.600 CB 0.583 ? Z: 10 4.458 1.595 0.240 0.489 0.778 0.556 CA 0.977 10 residues pruned to eliminate duplicates Z: 10 3.881 1.465 0.282 0.432 0.778 0.444 CB 0.950 12 residues pruned to eliminate duplicates Z: 35 25.898 1.824 0.532 0.889 1.000 0.941 CA 1.144 35 residues pruned to eliminate duplicates Z: 11 6.704 1.622 0.617 0.387 0.700 0.400 CA 1.301 8 1.860 1.321 0.162 0.235 0.571 0.286 O 1.091 ? Z: 14 28.507 2.084 0.833 0.910 1.000 0.846 CB 1.468 14 residues pruned to eliminate duplicates Z: 7 9.485 1.694 0.607 0.557 1.000 0.667 CA 1.346 9 residues pruned to eliminate duplicates Z: 16 21.149 1.890 1.106 0.871 0.933 0.667 CB 1.072 16 residues pruned to eliminate duplicates Z: 10 11.112 1.935 0.467 0.624 1.000 0.778 CA 1.160 10 residues pruned to eliminate duplicates Z: 6 5.103 1.741 -0.139 0.731 1.000 0.800 CB 1.237 Z: 12 8.871 1.685 0.295 0.473 0.909 0.455 CB 1.386 11 residues pruned to eliminate duplicates Z: 10 11.409 1.713 0.365 0.897 1.000 0.778 CA 1.165 10 residues pruned to eliminate duplicates 6 1.454 1.304 0.822 0.295 0.600 0.600 CB 0.574 ? Z: 10 6.766 1.861 0.372 0.450 0.889 0.667 CB 1.046 10 residues pruned to eliminate duplicates Z: 9 5.047 1.249 0.601 0.655 0.875 0.250 CB 0.883 Z: 15 13.261 1.761 0.291 0.843 1.000 0.857 CA 1.161 15 residues pruned to eliminate duplicates Z: 7 10.567 1.843 0.455 0.622 1.000 0.833 N 1.434 7 residues pruned to eliminate duplicates Z: 11 17.228 1.907 0.706 0.907 0.900 0.400 CB 1.322 11 residues pruned to eliminate duplicates Z: 10 5.923 1.548 0.608 0.510 0.778 0.667 CB 1.010 10 residues pruned to eliminate duplicates Z: 7 6.256 1.718 -0.031 0.710 1.000 0.667 CB 1.268 10 residues pruned to eliminate duplicates Z: 10 8.391 1.682 0.418 0.527 0.889 0.556 CA 1.284 10 residues pruned to eliminate duplicates Z: 42 27.482 1.924 0.607 0.662 0.927 0.634 CA 1.288 42 residues pruned to eliminate duplicates Z: 11 7.489 1.633 0.633 0.561 0.700 0.600 CB 1.196 11 residues pruned to eliminate duplicates Z: 9 15.993 2.059 0.427 0.878 1.000 0.875 CB 1.397 9 residues pruned to eliminate duplicates Z: 13 22.713 1.925 0.675 0.890 1.000 0.500 CA 1.463 14 residues pruned to eliminate duplicates Z: 10 25.263 1.968 1.366 0.921 1.000 0.667 CB 1.272 10 residues pruned to eliminate duplicates Z: 11 9.879 1.748 0.461 0.827 0.900 0.200 CB 1.025 11 residues pruned to eliminate duplicates Z: 6 5.533 1.643 0.119 0.779 1.000 0.600 C 1.053 Z: 23 24.755 1.869 0.572 0.838 0.909 0.727 CB 1.477 23 residues pruned to eliminate duplicates Z: 11 8.595 1.700 0.427 0.435 0.900 0.800 CB 1.331 Z: 7 3.322 1.449 0.536 0.244 0.833 0.333 C 0.984 Z: 37 26.182 1.950 0.573 0.597 0.917 0.611 CB 1.415 37 residues pruned to eliminate duplicates Z: 6 3.143 1.733 -0.132 0.771 1.000 0.800 CB 0.735 6 residues pruned to eliminate duplicates Z: 12 10.588 1.945 0.097 0.873 1.000 0.909 CA 1.090 12 residues pruned to eliminate duplicates Z: 18 9.667 1.617 0.473 0.465 0.882 0.588 CB 1.157 19 residues pruned to eliminate duplicates Z: 8 5.376 1.493 0.600 0.498 0.857 0.571 CA 0.994 Z: 9 9.681 1.608 0.713 0.917 1.000 1.000 CB 0.877 9 residues pruned to eliminate duplicates Z: 7 9.239 1.885 0.513 0.605 1.000 0.667 CA 1.197 9 residues pruned to eliminate duplicates Z: 15 23.313 1.978 0.486 0.903 1.000 0.643 CB 1.511 15 residues pruned to eliminate duplicates Z: 30 16.134 1.753 0.710 0.602 0.862 0.517 CB 1.052 32 residues pruned to eliminate duplicates Z: 10 9.398 1.839 0.756 0.595 0.778 0.778 CB 1.139 Z: 6 4.772 1.579 0.181 0.749 1.000 0.800 CB 0.917 6 residues pruned to eliminate duplicates Z: 22 16.186 1.736 0.710 0.812 0.857 0.524 CB 1.058 22 residues pruned to eliminate duplicates Z: 15 9.165 1.822 0.339 0.473 0.857 0.643 CB 1.204 15 residues pruned to eliminate duplicates Z: 13 4.911 1.469 0.440 0.315 0.750 0.500 N 1.097 13 residues pruned to eliminate duplicates Z: 17 16.872 1.875 0.630 0.911 0.938 0.750 CA 1.043 17 residues pruned to eliminate duplicates Z: 11 6.728 1.627 0.189 0.594 0.800 0.700 N 1.258 Z: 21 25.060 1.890 0.781 0.849 0.950 0.550 CA 1.299 21 residues pruned to eliminate duplicates Z: 14 9.403 1.625 0.187 0.864 1.000 1.000 CA 0.992 14 residues pruned to eliminate duplicates Z: 17 25.558 1.966 0.686 0.881 0.938 0.812 CA 1.490 17 residues pruned to eliminate duplicates Z: 17 18.891 1.850 0.743 0.880 0.875 0.688 CB 1.213 17 residues pruned to eliminate duplicates Z: 6 4.651 1.239 0.476 0.776 1.000 1.000 O 0.891 Z: 29 24.381 1.980 0.624 0.563 0.929 0.643 CB 1.452 29 residues pruned to eliminate duplicates Z: 32 28.176 1.965 0.567 0.696 0.968 0.710 CA 1.420 32 residues pruned to eliminate duplicates Z: 12 16.880 1.880 0.562 0.897 1.000 0.909 CA 1.241 12 residues pruned to eliminate duplicates Z: 13 8.430 1.661 0.504 0.564 0.750 0.583 CB 1.222 13 residues pruned to eliminate duplicates Z: 19 25.346 1.934 0.857 0.903 0.944 0.556 CB 1.256 19 residues pruned to eliminate duplicates Z: 6 4.177 1.597 0.450 0.405 1.000 0.400 CB 0.891 Z: 61 35.332 1.952 0.534 0.664 0.950 0.750 CA 1.377 61 residues pruned to eliminate duplicates Z: 8 2.836 1.159 0.628 0.465 0.857 0.429 N 0.687 Z: 7 2.912 1.474 0.335 0.572 0.833 0.833 CB 0.676 Z: 11 13.209 1.712 0.639 0.910 1.000 0.900 CA 1.056 11 residues pruned to eliminate duplicates 7 1.751 1.443 0.068 0.406 0.833 0.500 CB 0.615 ? Z: 6 6.117 1.659 0.397 0.801 1.000 0.800 CA 0.907 6 residues pruned to eliminate duplicates Z: 9 8.290 1.602 0.291 0.896 1.000 1.000 CB 1.015 9 residues pruned to eliminate duplicates Z: 9 8.261 1.785 0.412 0.629 0.875 0.875 CA 1.173 10 residues pruned to eliminate duplicates Z: 13 26.330 1.943 0.777 0.918 1.000 0.583 CA 1.552 13 residues pruned to eliminate duplicates Z: 12 5.588 1.708 0.281 0.375 0.818 0.455 CA 1.075 10 residues pruned to eliminate duplicates Z: 8 7.782 1.680 0.497 0.551 0.857 0.714 CA 1.299 7 residues pruned to eliminate duplicates Z: 10 11.793 1.779 0.351 0.865 1.000 1.000 CB 1.198 8 residues pruned to eliminate duplicates Z: 7 10.142 1.805 0.600 0.723 1.000 0.667 CB 1.172 Z: 11 9.695 1.801 0.600 0.672 0.800 0.700 CB 1.134 11 residues pruned to eliminate duplicates Z: 16 13.605 1.723 0.698 0.703 0.867 0.533 CA 1.151 16 residues pruned to eliminate duplicates Z: 7 10.302 1.946 0.517 0.727 1.000 1.000 CA 1.161 7 residues pruned to eliminate duplicates Z: 9 10.922 1.912 0.582 0.657 1.000 0.500 CA 1.104 9 residues pruned to eliminate duplicates Z: 7 4.532 1.609 0.272 0.703 0.833 0.500 CA 0.901 7 residues pruned to eliminate duplicates Z: 11 19.605 2.046 0.628 0.732 1.000 0.500 CB 1.511 11 residues pruned to eliminate duplicates Z: 7 9.210 1.794 0.883 0.561 0.833 0.833 CB 1.259 Z: 7 4.662 1.703 0.567 0.471 0.667 0.667 N 1.101 Z: 33 18.950 1.791 0.552 0.441 0.938 0.656 CA 1.366 33 residues pruned to eliminate duplicates Z: 7 3.297 1.392 0.214 0.528 0.833 0.667 N 0.930 Z: 12 12.122 1.680 0.497 0.926 1.000 0.818 CB 1.019 12 residues pruned to eliminate duplicates Z: 13 14.993 1.838 0.672 0.591 0.917 0.750 N 1.408 16 residues pruned to eliminate duplicates Z: 8 6.906 1.668 1.016 0.444 0.714 0.429 CB 1.152 7 residues pruned to eliminate duplicates Z: 18 10.292 1.742 0.252 0.450 0.941 0.529 N 1.279 18 residues pruned to eliminate duplicates Z: 11 4.509 1.662 0.563 0.349 0.600 0.500 CB 1.077 11 residues pruned to eliminate duplicates Z: 13 13.752 1.653 1.127 0.727 0.833 0.667 N 1.104 13 residues pruned to eliminate duplicates Z: 32 33.139 2.096 0.667 0.650 0.968 0.774 CA 1.530 32 residues pruned to eliminate duplicates Z: 10 7.777 1.608 0.345 0.909 1.000 1.000 CB 0.850 9 residues pruned to eliminate duplicates Z: 7 3.350 1.221 0.095 0.785 0.833 0.667 N 0.955 Z: 11 8.637 1.564 0.531 0.783 0.900 0.500 CB 0.988 11 residues pruned to eliminate duplicates Z: 7 6.595 1.653 0.709 0.692 0.833 0.500 CA 0.960 7 residues pruned to eliminate duplicates Z: 6 8.571 1.629 0.697 0.598 1.000 0.800 N 1.263 Z: 11 4.680 1.488 0.297 0.423 0.800 0.500 CB 1.038 Z: 12 6.277 1.711 0.311 0.449 0.818 0.545 CB 1.088 12 residues pruned to eliminate duplicates Z: 7 3.389 1.457 0.159 0.403 1.000 0.500 CB 0.908 Z: 14 12.510 1.700 0.732 0.596 0.923 0.462 CA 1.165 14 residues pruned to eliminate duplicates Z: 10 13.518 1.912 0.536 0.719 0.889 0.889 CA 1.416 21 residues pruned to eliminate duplicates Z: 6 3.729 1.642 -0.159 0.840 1.000 0.800 CB 0.902 Z: 21 9.390 1.747 0.265 0.438 0.900 0.600 CB 1.125 21 residues pruned to eliminate duplicates Z: 10 6.452 1.605 0.396 0.837 0.889 0.889 CB 0.808 Z: 7 3.000 1.370 0.345 0.448 0.667 0.500 CB 1.051 Z: 7 2.493 1.457 0.198 0.405 0.667 0.500 CB 0.967 Z: 10 4.938 1.516 0.276 0.489 0.889 0.444 CB 0.969 Z: 10 4.285 1.355 0.399 0.306 0.889 0.333 CB 1.051 Z: 17 29.587 1.951 1.016 0.936 1.000 0.750 CA 1.310 17 residues pruned to eliminate duplicates Z: 8 7.582 1.589 0.672 0.629 0.857 0.714 N 1.114 6 residues pruned to eliminate duplicates Z: 18 16.767 1.848 0.591 0.808 0.941 0.647 CB 1.123 18 residues pruned to eliminate duplicates Z: 16 13.018 1.778 0.616 0.485 0.933 0.533 CA 1.272 16 residues pruned to eliminate duplicates Z: 9 10.340 1.562 0.564 0.576 1.000 0.750 CB 1.391 16 residues pruned to eliminate duplicates Z: 18 10.795 1.692 0.608 0.550 0.824 0.529 CB 1.113 20 residues pruned to eliminate duplicates Z: 17 13.244 1.695 0.772 0.537 1.000 0.688 CA 1.063 16 residues pruned to eliminate duplicates Z: 14 13.385 1.780 0.391 0.902 1.000 0.923 CA 1.070 14 residues pruned to eliminate duplicates Z: 10 5.110 1.607 0.592 0.272 0.778 0.333 N 1.108 10 residues pruned to eliminate duplicates Z: 15 10.384 1.904 0.461 0.431 0.857 0.571 CB 1.250 22 residues pruned to eliminate duplicates Z: 9 11.507 1.793 0.298 0.862 1.000 0.875 CB 1.283 9 residues pruned to eliminate duplicates Z: 6 3.142 1.322 0.219 0.630 0.800 0.600 CB 0.965 Z: 31 29.221 1.906 0.611 0.737 0.967 0.767 CA 1.453 30 residues pruned to eliminate duplicates Z: 7 2.181 1.445 0.032 0.294 0.667 0.333 CA 1.129 Z: 6 2.907 1.330 0.574 0.287 0.800 0.400 CA 0.987 Z: 20 16.071 1.806 0.456 0.483 0.947 0.421 CB 1.506 20 residues pruned to eliminate duplicates Z: 8 11.056 2.045 0.287 0.476 1.000 0.429 N 1.627 8 residues pruned to eliminate duplicates Z: 17 9.313 1.761 0.521 0.435 0.875 0.688 CB 1.063 17 residues pruned to eliminate duplicates Z: 12 10.741 1.850 0.558 0.538 0.909 0.636 CA 1.191 12 residues pruned to eliminate duplicates Z: 16 12.561 1.885 0.560 0.393 0.933 0.667 CA 1.323 14 residues pruned to eliminate duplicates Z: 15 19.575 1.882 0.801 0.827 0.929 0.643 CA 1.253 15 residues pruned to eliminate duplicates Z: 15 9.384 1.581 0.330 0.812 0.929 0.714 CB 0.979 18 residues pruned to eliminate duplicates Z: 13 10.615 1.770 0.422 0.708 0.833 0.583 CB 1.210 13 residues pruned to eliminate duplicates Z: 9 7.555 1.672 0.381 0.500 1.000 0.625 CB 1.157 9 residues pruned to eliminate duplicates Z: 31 24.696 1.871 0.689 0.722 0.933 0.733 CA 1.252 31 residues pruned to eliminate duplicates Z: 6 6.667 1.706 0.768 0.742 0.800 0.800 CA 0.995 6 residues pruned to eliminate duplicates Z: 6 3.724 1.545 -0.088 0.858 1.000 1.000 N 0.870 Z: 8 9.258 1.821 0.370 0.612 1.000 0.714 CB 1.261 8 residues pruned to eliminate duplicates Z: 12 10.758 1.588 0.745 0.796 1.000 0.818 CB 0.903 12 residues pruned to eliminate duplicates Z: 11 6.773 1.456 0.680 0.774 0.900 0.800 CB 0.763 11 residues pruned to eliminate duplicates Z: 7 2.129 1.535 0.494 0.335 0.500 0.333 CB 0.908 Z: 22 25.079 1.923 0.760 0.847 0.905 0.429 CB 1.327 22 residues pruned to eliminate duplicates Z: 20 13.738 1.748 0.432 0.501 1.000 0.632 CB 1.258 22 residues pruned to eliminate duplicates 8 1.966 1.303 0.557 0.454 0.857 0.429 CB 0.448 ? Z: 12 12.286 1.730 0.807 0.507 0.909 0.636 N 1.295 13 residues pruned to eliminate duplicates Z: 12 15.335 1.771 0.419 0.743 1.000 0.909 CB 1.480 12 residues pruned to eliminate duplicates Z: 23 15.428 1.689 0.518 0.781 0.909 0.636 CB 1.102 23 residues pruned to eliminate duplicates Z: 36 26.157 1.874 0.637 0.635 0.914 0.629 CB 1.388 36 residues pruned to eliminate duplicates Z: 8 6.501 1.753 0.489 0.458 0.857 0.571 CA 1.147 8 residues pruned to eliminate duplicates Z: 18 26.146 1.833 1.003 0.920 1.000 0.647 CB 1.216 18 residues pruned to eliminate duplicates Z: 7 6.301 1.537 0.483 0.847 0.833 0.833 CB 1.005 6 residues pruned to eliminate duplicates Z: 9 6.185 1.766 0.284 0.629 0.750 0.750 CB 1.138 9 residues pruned to eliminate duplicates Z: 7 6.038 1.821 0.204 0.529 0.833 0.500 CB 1.311 7 residues pruned to eliminate duplicates Z: 11 9.417 1.722 0.559 0.508 0.900 0.500 CB 1.223 11 residues pruned to eliminate duplicates Z: 9 2.875 1.593 -0.058 0.334 0.625 0.500 CB 1.299 Z: 8 4.247 1.406 0.706 0.186 0.857 0.429 N 1.139 Z: 6 2.072 1.410 -0.155 0.614 0.800 0.600 N 0.873 Z: 7 5.236 1.526 0.471 0.572 1.000 0.500 CB 0.888 7 residues pruned to eliminate duplicates Z: 9 14.978 1.835 0.882 0.761 1.000 0.750 N 1.217 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 2.579 1.293 0.840 0.486 1.000 0.600 CA 0.492 Z: 10 7.486 1.793 0.329 0.621 0.778 0.556 CA 1.202 6 residues pruned to eliminate duplicates Z: 6 3.202 1.479 0.363 0.283 0.800 0.600 C 1.135 6 residues pruned to eliminate duplicates Z: 10 9.491 1.756 0.462 0.555 0.889 0.778 CB 1.315 20 residues pruned to eliminate duplicates Z: 13 18.905 1.951 0.455 0.904 1.000 0.833 CA 1.369 13 residues pruned to eliminate duplicates Z: 12 13.607 1.887 0.104 0.898 1.000 1.000 CA 1.409 12 residues pruned to eliminate duplicates Z: 16 14.106 1.807 0.501 0.629 0.800 0.467 N 1.487 16 residues pruned to eliminate duplicates Z: 17 16.200 1.814 0.515 0.683 0.938 0.562 CB 1.328 17 residues pruned to eliminate duplicates Z: 13 22.253 1.991 0.686 0.788 0.917 0.500 CB 1.621 13 residues pruned to eliminate duplicates Z: 12 25.514 2.050 0.762 0.908 0.909 0.545 CA 1.663 12 residues pruned to eliminate duplicates Z: 12 20.699 2.016 0.533 0.756 1.000 0.727 CB 1.607 12 residues pruned to eliminate duplicates Z: 15 17.391 1.818 0.654 0.749 0.929 0.429 CB 1.333 15 residues pruned to eliminate duplicates Z: 13 21.604 1.952 0.667 0.776 0.917 0.417 CB 1.638 13 residues pruned to eliminate duplicates Z: 19 13.662 1.773 0.588 0.597 0.833 0.556 CB 1.251 19 residues pruned to eliminate duplicates Z: 13 10.434 1.978 0.379 0.402 0.917 0.667 CA 1.335 13 residues pruned to eliminate duplicates Z: 14 11.197 1.958 0.448 0.381 0.923 0.462 CB 1.348 14 residues pruned to eliminate duplicates Z: 16 13.898 1.841 0.662 0.411 0.933 0.533 CA 1.380 16 residues pruned to eliminate duplicates Z: 11 8.155 1.887 0.536 0.277 1.000 0.500 CB 1.146 11 residues pruned to eliminate duplicates Z: 15 16.600 1.885 0.892 0.476 0.929 0.643 CA 1.373 15 residues pruned to eliminate duplicates Z: 50 36.535 2.011 0.738 0.601 0.959 0.653 CA 1.414 50 residues pruned to eliminate duplicates Z: 15 12.469 1.883 0.601 0.422 0.929 0.571 CA 1.291 15 residues pruned to eliminate duplicates Z: 14 12.469 1.898 0.670 0.446 0.846 0.538 CA 1.363 14 residues pruned to eliminate duplicates Z: 9 14.054 1.994 0.753 0.683 0.875 0.750 CA 1.373 9 residues pruned to eliminate duplicates Z: 23 11.030 1.816 0.666 0.367 0.773 0.636 CB 1.160 18 residues pruned to eliminate duplicates Z: 16 9.266 1.745 0.429 0.721 0.867 0.467 CA 0.906 16 residues pruned to eliminate duplicates Z: 33 14.045 1.767 0.417 0.581 0.844 0.656 CA 1.087 33 residues pruned to eliminate duplicates Z: 13 7.767 1.729 0.415 0.613 0.833 0.583 CA 0.988 13 residues pruned to eliminate duplicates Z: 12 12.908 1.784 0.663 0.644 0.909 0.545 CB 1.261 12 residues pruned to eliminate duplicates Z: 29 16.936 1.837 0.423 0.636 0.893 0.643 CB 1.207 29 residues pruned to eliminate duplicates Z: 10 17.724 1.876 0.917 0.910 1.000 0.556 CA 1.165 11 residues pruned to eliminate duplicates Z: 16 17.044 1.728 0.693 0.832 1.000 0.600 CB 1.129 16 residues pruned to eliminate duplicates Z: 16 15.035 1.610 0.772 0.819 1.000 0.333 CA 1.032 16 residues pruned to eliminate duplicates Z: 38 23.405 1.882 0.614 0.627 0.946 0.568 CA 1.189 35 residues pruned to eliminate duplicates Z: 15 12.126 1.825 0.720 0.731 0.714 0.357 CA 1.174 15 residues pruned to eliminate duplicates Z: 20 14.787 1.752 0.824 0.567 0.895 0.421 CB 1.112 20 residues pruned to eliminate duplicates Z: 39 18.653 1.809 0.578 0.602 0.868 0.500 CA 1.107 38 residues pruned to eliminate duplicates Z: 17 13.899 1.679 0.735 0.822 0.938 0.438 CA 0.963 17 residues pruned to eliminate duplicates Z: 60 18.481 1.769 0.376 0.532 0.881 0.525 CA 1.086 52 residues pruned to eliminate duplicates Z: 9 8.988 1.556 0.413 0.845 1.000 0.750 CA 1.075 9 residues pruned to eliminate duplicates Z: 14 11.865 1.797 0.549 0.660 0.923 0.615 CA 1.104 14 residues pruned to eliminate duplicates Z: 30 20.754 1.919 0.576 0.691 0.897 0.655 CA 1.193 82 residues pruned to eliminate duplicates Z: 25 18.475 1.882 0.745 0.549 0.917 0.417 CA 1.195 Z: 12 15.324 1.906 0.555 0.899 1.000 0.636 CA 1.114 15 residues pruned to eliminate duplicates Z: 11 20.151 1.940 0.967 0.871 1.000 0.500 CA 1.218 11 residues pruned to eliminate duplicates Z: 59 25.517 1.798 0.612 0.616 0.897 0.603 CA 1.156 81 residues pruned to eliminate duplicates Z: 39 24.134 1.889 0.670 0.637 0.947 0.632 CA 1.152 Z: 13 14.033 1.708 0.767 0.860 0.917 0.417 CA 1.077 13 residues pruned to eliminate duplicates Z: 24 15.877 1.892 0.614 0.595 0.870 0.652 CA 1.138 24 residues pruned to eliminate duplicates Z: 18 14.660 1.667 0.776 0.709 0.941 0.765 CA 1.055 18 residues pruned to eliminate duplicates Z: 24 16.993 1.873 0.685 0.549 0.957 0.565 CA 1.119 24 residues pruned to eliminate duplicates Z: 34 16.007 1.815 0.571 0.564 0.879 0.606 CA 1.046 34 residues pruned to eliminate duplicates Z: 6 2.450 1.484 0.795 0.372 0.800 0.600 CA 0.590 6 residues pruned to eliminate duplicates Z: 8 15.096 1.895 1.126 0.627 1.000 0.857 CA 1.257 8 residues pruned to eliminate duplicates Z: 6 4.760 1.674 0.159 0.838 0.800 0.800 CB 1.025 6 residues pruned to eliminate duplicates Z: 39 33.825 1.863 0.919 0.811 0.947 0.553 CB 1.236 46 residues pruned to eliminate duplicates Z: 23 22.048 1.909 0.769 0.751 0.818 0.591 CB 1.360 23 residues pruned to eliminate duplicates Z: 23 24.001 1.915 0.768 0.760 0.864 0.636 CB 1.389 23 residues pruned to eliminate duplicates Z: 23 27.501 1.920 0.957 0.774 0.909 0.591 CB 1.348 23 residues pruned to eliminate duplicates Z: 18 13.682 1.657 0.699 0.500 0.941 0.824 N 1.252 15 residues pruned to eliminate duplicates Z: 6 5.494 1.460 0.722 0.443 1.000 0.600 CA 1.037 6 residues pruned to eliminate duplicates Z: 14 17.433 1.871 0.717 0.598 0.923 0.462 CB 1.485 15 residues pruned to eliminate duplicates Z: 7 5.373 1.593 0.230 0.510 0.833 0.500 O 1.330 7 residues pruned to eliminate duplicates Z: 8 4.777 1.530 0.491 0.397 0.714 0.286 CA 1.235 8 residues pruned to eliminate duplicates Z: 6 3.550 1.378 0.788 0.410 1.000 0.600 N 0.708 Z: 6 4.104 1.734 1.092 0.307 0.800 0.400 CB 0.784 5 residues pruned to eliminate duplicates Z: 7 5.581 1.327 0.778 0.455 1.000 0.333 CA 1.012 Z: 7 4.556 1.724 0.360 0.207 1.000 0.500 CA 1.122 7 residues pruned to eliminate duplicates Z: 16 15.180 1.942 0.545 0.467 1.000 0.600 CA 1.351 17 residues pruned to eliminate duplicates 6 1.738 1.179 0.566 0.293 1.000 0.600 CA 0.531 ? Z: 6 3.386 1.545 0.401 0.474 1.000 0.800 CA 0.718 6 residues pruned to eliminate duplicates Z: 28 17.817 1.907 0.629 0.441 0.926 0.556 CA 1.267 28 residues pruned to eliminate duplicates Z: 16 12.981 1.911 0.557 0.382 0.933 0.600 CB 1.368 16 residues pruned to eliminate duplicates Z: 16 11.799 1.870 0.622 0.392 0.867 0.600 CB 1.299 16 residues pruned to eliminate duplicates Z: 15 16.385 2.009 0.673 0.408 1.000 0.643 CB 1.435 15 residues pruned to eliminate duplicates Z: 16 8.132 1.571 0.178 0.793 1.000 0.800 CA 0.878 16 residues pruned to eliminate duplicates Z: 15 8.568 1.635 0.454 0.603 0.929 0.714 CB 0.940 17 residues pruned to eliminate duplicates Z: 11 7.667 1.609 0.389 0.791 0.900 0.700 CA 0.933 11 residues pruned to eliminate duplicates Z: 27 10.425 1.583 0.313 0.530 0.846 0.615 CA 1.128 27 residues pruned to eliminate duplicates Z: 10 9.032 1.646 0.602 0.859 1.000 0.889 CA 0.840 10 residues pruned to eliminate duplicates Z: 18 8.917 1.536 0.682 0.536 0.882 0.529 CB 0.916 18 residues pruned to eliminate duplicates Z: 20 9.323 1.552 0.508 0.568 0.842 0.579 CA 1.016 20 residues pruned to eliminate duplicates Z: 14 8.837 1.593 0.655 0.635 0.846 0.385 CB 0.969 14 residues pruned to eliminate duplicates Z: 12 11.590 1.676 0.781 0.842 0.909 0.455 CA 0.959 12 residues pruned to eliminate duplicates Z: 14 14.667 1.697 0.772 0.829 1.000 0.231 CB 1.017 14 residues pruned to eliminate duplicates Z: 27 12.286 1.636 0.611 0.495 0.885 0.385 CB 1.039 48 residues pruned to eliminate duplicates Z: 15 14.443 1.608 0.805 0.712 0.929 0.643 CB 1.182 15 residues pruned to eliminate duplicates Z: 15 13.952 1.674 0.817 0.759 0.929 0.214 CB 1.049 15 residues pruned to eliminate duplicates Z: 13 15.649 1.673 0.820 0.766 0.917 0.500 CB 1.279 13 residues pruned to eliminate duplicates Z: 22 26.950 1.968 0.834 0.653 0.952 0.667 CA 1.484 23 residues pruned to eliminate duplicates Z: 18 14.080 1.813 0.460 0.736 0.941 0.529 CA 1.110 18 residues pruned to eliminate duplicates Z: 21 21.792 1.989 0.665 0.670 0.950 0.550 CA 1.324 21 residues pruned to eliminate duplicates Z: 11 20.436 1.981 0.914 0.821 1.000 0.700 CB 1.291 11 residues pruned to eliminate duplicates Z: 20 22.506 1.993 0.809 0.650 0.947 0.474 CA 1.314 20 residues pruned to eliminate duplicates Z: 21 20.299 1.957 0.625 0.619 0.900 0.500 CA 1.417 21 residues pruned to eliminate duplicates Z: 21 22.909 1.966 0.868 0.628 0.950 0.500 CA 1.301 21 residues pruned to eliminate duplicates Z: 34 26.475 1.905 0.834 0.662 0.939 0.636 CA 1.209 21 residues pruned to eliminate duplicates Z: 17 15.920 1.619 1.056 0.723 0.938 0.438 CB 1.043 17 residues pruned to eliminate duplicates Z: 20 24.254 2.027 0.937 0.643 0.947 0.526 CA 1.309 20 residues pruned to eliminate duplicates Z: 28 22.555 1.895 0.700 0.604 0.963 0.630 CA 1.267 28 residues pruned to eliminate duplicates Z: 21 19.187 1.975 0.711 0.596 0.900 0.450 CA 1.287 21 residues pruned to eliminate duplicates Z: 23 23.461 1.889 0.802 0.670 1.000 0.545 CA 1.256 23 residues pruned to eliminate duplicates Z: 21 10.661 1.770 0.688 0.378 0.700 0.400 CB 1.298 21 residues pruned to eliminate duplicates Z: 22 24.979 1.961 0.866 0.654 0.952 0.619 CA 1.356 22 residues pruned to eliminate duplicates Z: 28 20.268 1.881 0.666 0.601 0.926 0.593 CA 1.221 28 residues pruned to eliminate duplicates Z: 28 23.161 1.885 0.784 0.583 0.889 0.556 CA 1.377 28 residues pruned to eliminate duplicates Z: 12 8.879 1.768 0.247 0.687 0.909 0.455 CA 1.125 12 residues pruned to eliminate duplicates Z: 6 4.662 1.637 0.375 0.290 1.000 0.200 CB 1.172 6 residues pruned to eliminate duplicates Z: 13 9.064 1.793 0.384 0.618 0.833 0.667 CA 1.131 13 residues pruned to eliminate duplicates Z: 13 11.431 1.775 0.390 0.671 0.917 0.583 CA 1.246 13 residues pruned to eliminate duplicates Z: 12 13.029 1.774 0.466 0.878 1.000 0.818 CA 1.096 12 residues pruned to eliminate duplicates Z: 11 16.968 1.863 0.602 0.803 1.000 0.800 CA 1.380 11 residues pruned to eliminate duplicates Z: 12 13.900 1.768 0.521 0.860 1.000 0.727 CA 1.146 12 residues pruned to eliminate duplicates Z: 28 8.228 1.603 0.366 0.295 0.741 0.333 CB 1.227 28 residues pruned to eliminate duplicates Z: 14 4.701 1.690 0.126 0.363 0.846 0.385 CB 0.938 14 residues pruned to eliminate duplicates Z: 8 7.296 1.772 0.492 0.643 0.714 0.571 CB 1.278 8 residues pruned to eliminate duplicates Z: 11 8.003 1.735 0.302 0.462 0.900 0.600 CA 1.294 11 residues pruned to eliminate duplicates Z: 18 11.968 1.728 0.636 0.527 0.824 0.588 CA 1.213 7 residues pruned to eliminate duplicates Z: 10 6.737 1.771 0.446 0.617 0.778 0.444 CB 1.009 10 residues pruned to eliminate duplicates Z: 15 6.140 1.752 0.306 0.306 0.714 0.286 CA 1.246 15 residues pruned to eliminate duplicates Z: 10 6.251 1.789 0.358 0.439 0.778 0.333 CA 1.174 10 residues pruned to eliminate duplicates Z: 14 6.855 1.688 0.433 0.290 0.923 0.462 CA 1.078 14 residues pruned to eliminate duplicates Z: 9 6.445 1.752 0.292 0.428 0.875 0.375 CA 1.239 9 residues pruned to eliminate duplicates Z: 14 7.167 1.763 0.348 0.328 0.769 0.385 CA 1.313 14 residues pruned to eliminate duplicates Z: 9 8.053 1.768 0.378 0.559 0.875 0.500 CA 1.261 9 residues pruned to eliminate duplicates Z: 12 7.519 1.654 0.664 0.347 0.818 0.364 CA 1.188 11 residues pruned to eliminate duplicates Z: 6 3.802 1.136 1.021 0.470 1.000 0.400 CA 0.764 6 residues pruned to eliminate duplicates Z: 11 8.221 1.538 0.447 0.623 1.000 0.700 CB 1.040 12 residues pruned to eliminate duplicates Z: 10 7.918 1.558 0.526 0.530 0.889 0.667 CB 1.212 10 residues pruned to eliminate duplicates Z: 42 28.698 1.805 0.692 0.667 0.927 0.634 CA 1.357 48 residues pruned to eliminate duplicates Z: 6 2.540 1.181 0.772 0.300 1.000 0.600 CA 0.678 6 residues pruned to eliminate duplicates Z: 31 22.979 1.899 0.412 0.760 0.933 0.800 CA 1.331 31 residues pruned to eliminate duplicates Z: 31 22.932 1.889 0.466 0.709 0.967 0.900 CA 1.294 31 residues pruned to eliminate duplicates Z: 19 14.126 1.878 0.411 0.530 0.944 0.722 CA 1.292 19 residues pruned to eliminate duplicates Z: 18 17.157 1.936 0.505 0.611 0.941 0.824 CA 1.366 18 residues pruned to eliminate duplicates Z: 20 13.742 1.890 0.585 0.538 0.895 0.737 CA 1.133 20 residues pruned to eliminate duplicates Z: 33 28.082 1.870 0.519 0.746 0.969 0.812 CB 1.448 33 residues pruned to eliminate duplicates Z: 33 27.299 1.867 0.509 0.741 1.000 0.938 CA 1.380 33 residues pruned to eliminate duplicates Z: 31 25.090 1.921 0.536 0.695 0.933 0.800 CA 1.392 31 residues pruned to eliminate duplicates Z: 19 12.544 1.894 0.427 0.538 0.944 0.833 CA 1.115 19 residues pruned to eliminate duplicates Z: 18 12.085 1.938 0.323 0.547 0.941 0.588 CA 1.160 18 residues pruned to eliminate duplicates Z: 34 27.072 1.886 0.521 0.705 0.939 0.788 CA 1.452 34 residues pruned to eliminate duplicates Z: 31 26.328 1.896 0.469 0.735 0.967 0.800 CB 1.445 31 residues pruned to eliminate duplicates Z: 8 18.785 2.129 0.838 0.757 1.000 0.429 CA 1.443 8 residues pruned to eliminate duplicates Z: 20 31.235 2.006 0.828 0.868 1.000 0.842 CB 1.429 20 residues pruned to eliminate duplicates Z: 40 30.418 1.827 0.768 0.679 0.897 0.641 CA 1.425 40 residues pruned to eliminate duplicates Z: 30 27.671 1.875 0.631 0.701 1.000 0.621 CB 1.399 30 residues pruned to eliminate duplicates Z: 25 25.284 1.902 0.637 0.803 0.917 0.750 CB 1.388 25 residues pruned to eliminate duplicates Z: 34 21.111 1.862 0.513 0.671 0.848 0.576 CB 1.313 34 residues pruned to eliminate duplicates Z: 23 29.271 1.942 0.612 0.839 1.000 0.636 CB 1.489 23 residues pruned to eliminate duplicates Z: 36 24.011 1.825 0.537 0.645 0.914 0.686 CB 1.382 36 residues pruned to eliminate duplicates Z: 32 27.126 1.894 0.612 0.698 0.935 0.710 CB 1.424 32 residues pruned to eliminate duplicates Z: 35 21.643 1.860 0.445 0.637 0.853 0.676 CA 1.424 35 residues pruned to eliminate duplicates Z: 40 22.767 1.853 0.466 0.657 0.872 0.590 CB 1.331 40 residues pruned to eliminate duplicates Z: 33 26.654 1.881 0.567 0.688 0.938 0.688 CB 1.434 33 residues pruned to eliminate duplicates Z: 36 24.290 1.822 0.651 0.661 0.857 0.629 CB 1.372 36 residues pruned to eliminate duplicates Z: 41 33.175 1.840 0.821 0.722 0.950 0.725 CB 1.349 41 residues pruned to eliminate duplicates Z: 7 4.351 1.588 0.092 0.691 0.833 0.500 CB 1.032 7 residues pruned to eliminate duplicates Z: 34 24.893 1.853 0.756 0.689 0.818 0.545 CB 1.368 34 residues pruned to eliminate duplicates Z: 51 27.628 1.860 0.617 0.599 0.960 0.600 CB 1.231 49 residues pruned to eliminate duplicates Z: 7 3.578 1.619 0.213 0.666 0.667 0.500 CB 0.957 7 residues pruned to eliminate duplicates Z: 15 6.422 1.589 0.331 0.507 0.786 0.429 CB 1.025 15 residues pruned to eliminate duplicates Z: 22 7.866 1.747 0.358 0.323 0.857 0.333 CB 1.025 22 residues pruned to eliminate duplicates Z: 20 10.994 1.793 0.361 0.416 0.947 0.579 CB 1.191 20 residues pruned to eliminate duplicates 6 1.902 1.291 0.661 0.332 0.600 0.400 CA 0.795 ? Z: 6 5.981 1.664 0.869 0.385 1.000 0.400 CA 0.971 10 residues pruned to eliminate duplicates Z: 22 16.610 1.715 0.500 0.815 0.952 0.667 CB 1.126 22 residues pruned to eliminate duplicates Z: 13 6.674 1.464 0.649 0.465 0.917 0.500 CB 0.902 13 residues pruned to eliminate duplicates Z: 12 7.800 1.547 0.634 0.718 0.909 0.636 CB 0.840 12 residues pruned to eliminate duplicates Z: 15 6.840 1.480 0.384 0.637 0.857 0.500 CB 0.916 15 residues pruned to eliminate duplicates Z: 12 8.197 1.578 0.732 0.659 0.818 0.545 CB 0.954 12 residues pruned to eliminate duplicates Z: 37 22.950 1.806 0.630 0.559 0.944 0.528 CB 1.299 37 residues pruned to eliminate duplicates Z: 36 19.406 1.806 0.476 0.522 0.914 0.600 CB 1.317 36 residues pruned to eliminate duplicates Z: 23 15.951 1.678 0.627 0.805 0.818 0.591 CB 1.167 23 residues pruned to eliminate duplicates Z: 35 22.882 1.825 0.682 0.566 0.882 0.500 CB 1.359 36 residues pruned to eliminate duplicates Z: 23 16.127 1.661 0.686 0.822 0.864 0.591 CB 1.076 23 residues pruned to eliminate duplicates Z: 41 24.456 1.790 0.676 0.601 0.925 0.575 CA 1.265 41 residues pruned to eliminate duplicates Z: 41 23.374 1.798 0.533 0.602 0.900 0.525 CB 1.352 41 residues pruned to eliminate duplicates Z: 30 21.211 1.716 0.730 0.715 0.931 0.724 CB 1.172 30 residues pruned to eliminate duplicates Z: 33 24.284 1.872 0.649 0.566 0.969 0.500 CA 1.347 33 residues pruned to eliminate duplicates Z: 17 12.010 1.653 0.553 0.807 0.750 0.562 CB 1.193 17 residues pruned to eliminate duplicates Z: 40 27.143 1.819 0.642 0.664 0.949 0.513 CA 1.318 39 residues pruned to eliminate duplicates Z: 23 19.246 1.677 0.718 0.814 1.000 0.500 CB 1.084 23 residues pruned to eliminate duplicates Z: 41 24.389 1.794 0.602 0.626 0.900 0.500 CB 1.324 41 residues pruned to eliminate duplicates Z: 40 24.172 1.839 0.533 0.619 0.949 0.564 CB 1.293 40 residues pruned to eliminate duplicates Z: 22 20.846 1.749 0.794 0.844 0.952 0.762 CB 1.133 22 residues pruned to eliminate duplicates Z: 30 17.178 1.864 0.499 0.481 0.897 0.483 CA 1.298 30 residues pruned to eliminate duplicates Z: 30 18.875 1.859 0.548 0.555 0.897 0.586 CA 1.288 30 residues pruned to eliminate duplicates Z: 25 19.201 1.925 0.606 0.453 0.875 0.583 CA 1.520 25 residues pruned to eliminate duplicates Z: 36 19.907 1.791 0.656 0.549 0.829 0.514 CB 1.306 36 residues pruned to eliminate duplicates Z: 29 23.914 1.924 0.634 0.573 0.964 0.536 CA 1.390 29 residues pruned to eliminate duplicates Z: 6 3.095 1.295 0.617 0.276 1.000 0.400 CA 0.852 6 residues pruned to eliminate duplicates Z: 28 18.124 1.866 0.514 0.473 0.963 0.481 CA 1.318 28 residues pruned to eliminate duplicates Z: 40 21.262 1.763 0.627 0.530 0.897 0.564 CA 1.284 40 residues pruned to eliminate duplicates Z: 31 22.946 1.884 0.559 0.593 0.967 0.600 CA 1.350 31 residues pruned to eliminate duplicates Z: 27 16.989 1.835 0.662 0.411 0.846 0.462 CA 1.417 27 residues pruned to eliminate duplicates Z: 6 4.316 1.580 0.391 0.372 1.000 0.600 N 1.007 6 residues pruned to eliminate duplicates Z: 24 20.311 1.947 0.543 0.529 1.000 0.565 CA 1.370 24 residues pruned to eliminate duplicates Z: 39 19.872 1.742 0.516 0.564 0.868 0.500 CB 1.321 39 residues pruned to eliminate duplicates Z: 41 23.234 1.819 0.541 0.583 0.900 0.500 CB 1.345 41 residues pruned to eliminate duplicates Z: 12 12.045 1.853 0.372 0.551 1.000 0.636 CA 1.360 12 residues pruned to eliminate duplicates Z: 24 17.977 1.917 0.586 0.550 0.870 0.696 CA 1.349 24 residues pruned to eliminate duplicates Z: 28 17.852 1.902 0.488 0.523 0.852 0.667 CA 1.393 28 residues pruned to eliminate duplicates Z: 47 37.420 2.068 0.548 0.670 0.978 0.739 CB 1.506 47 residues pruned to eliminate duplicates Z: 34 32.355 2.083 0.662 0.598 0.970 0.636 CB 1.528 34 residues pruned to eliminate duplicates Z: 6 3.653 1.390 0.761 0.369 1.000 0.400 CA 0.768 6 residues pruned to eliminate duplicates Z: 42 34.384 2.032 0.677 0.680 0.976 0.732 CA 1.369 42 residues pruned to eliminate duplicates Z: 42 36.314 2.061 0.727 0.665 1.000 0.780 CA 1.367 42 residues pruned to eliminate duplicates Z: 50 33.456 2.026 0.485 0.625 0.959 0.694 CB 1.471 50 residues pruned to eliminate duplicates Z: 42 37.141 2.071 0.658 0.691 1.000 0.780 CA 1.418 42 residues pruned to eliminate duplicates Z: 7 3.262 1.583 0.254 0.435 0.833 0.833 CA 0.861 7 residues pruned to eliminate duplicates Z: 41 35.215 2.081 0.627 0.665 0.975 0.750 CA 1.447 41 residues pruned to eliminate duplicates Z: 12 12.645 1.826 0.662 0.635 0.909 0.636 CA 1.218 12 residues pruned to eliminate duplicates Z: 24 22.689 2.042 0.540 0.512 1.000 0.783 CA 1.487 24 residues pruned to eliminate duplicates Z: 41 30.996 2.077 0.479 0.668 0.975 0.800 CA 1.401 41 residues pruned to eliminate duplicates Z: 23 24.108 2.061 0.706 0.560 0.955 0.818 CA 1.444 23 residues pruned to eliminate duplicates Z: 17 20.413 2.015 0.483 0.826 0.875 0.750 CB 1.472 17 residues pruned to eliminate duplicates Z: 23 21.179 2.046 0.539 0.500 1.000 0.773 CA 1.433 23 residues pruned to eliminate duplicates Z: 41 38.065 2.066 0.693 0.705 1.000 0.750 CA 1.428 41 residues pruned to eliminate duplicates Z: 41 40.540 2.084 0.739 0.686 1.000 0.750 CB 1.491 41 residues pruned to eliminate duplicates Z: 39 35.833 2.100 0.589 0.674 1.000 0.711 CA 1.484 39 residues pruned to eliminate duplicates Z: 17 29.730 1.972 0.818 0.896 1.000 0.688 CB 1.486 17 residues pruned to eliminate duplicates Z: 39 34.496 2.085 0.593 0.680 1.000 0.711 CA 1.428 39 residues pruned to eliminate duplicates Z: 58 35.677 1.988 0.497 0.676 0.930 0.702 CB 1.452 58 residues pruned to eliminate duplicates Z: 60 39.565 2.005 0.508 0.687 1.000 0.729 CB 1.435 60 residues pruned to eliminate duplicates Z: 42 32.762 2.022 0.624 0.660 0.951 0.634 CA 1.413 42 residues pruned to eliminate duplicates Z: 41 35.918 2.065 0.647 0.656 1.000 0.675 CA 1.444 41 residues pruned to eliminate duplicates Z: 49 38.565 2.053 0.549 0.704 0.979 0.792 CB 1.485 49 residues pruned to eliminate duplicates Z: 27 27.579 2.009 0.521 0.783 0.962 0.769 CB 1.435 27 residues pruned to eliminate duplicates Z: 32 29.279 2.047 0.612 0.619 0.968 0.677 CA 1.472 32 residues pruned to eliminate duplicates Z: 52 28.512 1.950 0.634 0.502 0.882 0.608 CB 1.417 51 residues pruned to eliminate duplicates Z: 8 5.339 1.934 -0.030 0.640 0.857 0.571 CB 1.101 8 residues pruned to eliminate duplicates Z: 57 29.779 1.959 0.570 0.561 0.875 0.696 CB 1.394 57 residues pruned to eliminate duplicates Z: 51 36.350 2.020 0.583 0.654 0.940 0.580 CB 1.482 52 residues pruned to eliminate duplicates Z: 13 15.921 1.879 0.637 0.932 1.000 0.917 CA 1.044 13 residues pruned to eliminate duplicates Z: 54 40.520 2.051 0.577 0.684 0.981 0.660 CA 1.481 54 residues pruned to eliminate duplicates Z: 63 37.125 1.996 0.627 0.598 0.919 0.581 CA 1.438 63 residues pruned to eliminate duplicates Z: 59 37.559 2.011 0.665 0.598 0.914 0.603 CA 1.468 59 residues pruned to eliminate duplicates Z: 59 40.969 1.972 0.712 0.664 0.948 0.672 CB 1.443 59 residues pruned to eliminate duplicates Z: 52 37.058 2.011 0.642 0.637 0.961 0.667 CA 1.438 51 residues pruned to eliminate duplicates Z: 14 18.854 1.944 0.489 0.818 1.000 0.769 CA 1.370 14 residues pruned to eliminate duplicates Z: 16 10.674 1.838 0.400 0.580 0.733 0.667 CA 1.352 16 residues pruned to eliminate duplicates Z: 55 38.682 2.016 0.706 0.665 0.944 0.704 CB 1.391 56 residues pruned to eliminate duplicates Z: 16 18.549 1.846 0.566 0.889 0.933 0.733 CA 1.278 16 residues pruned to eliminate duplicates Z: 19 13.918 1.800 0.502 0.652 0.889 0.722 CB 1.185 19 residues pruned to eliminate duplicates Z: 13 18.408 2.041 0.299 0.884 1.000 0.833 CA 1.448 13 residues pruned to eliminate duplicates Z: 20 18.606 1.887 0.521 0.711 0.947 0.842 CA 1.295 20 residues pruned to eliminate duplicates Z: 21 24.586 1.886 0.728 0.761 1.000 0.850 CA 1.338 21 residues pruned to eliminate duplicates Z: 26 19.567 1.846 0.622 0.671 0.880 0.720 CA 1.269 26 residues pruned to eliminate duplicates Z: 22 23.669 1.871 0.845 0.757 1.000 0.810 CA 1.190 22 residues pruned to eliminate duplicates Z: 31 25.492 1.878 0.717 0.704 0.867 0.733 CB 1.384 31 residues pruned to eliminate duplicates Z: 26 16.628 1.768 0.613 0.672 0.760 0.560 CB 1.309 26 residues pruned to eliminate duplicates Z: 37 38.110 1.927 0.844 0.883 1.000 0.722 CA 1.293 37 residues pruned to eliminate duplicates Z: 36 29.421 1.888 0.702 0.786 0.914 0.486 CB 1.316 36 residues pruned to eliminate duplicates Z: 27 27.397 1.957 0.722 0.700 0.962 0.692 CA 1.382 52 residues pruned to eliminate duplicates Z: 38 28.778 1.898 0.648 0.680 0.946 0.703 CA 1.355 38 residues pruned to eliminate duplicates Z: 30 33.590 1.966 0.615 0.874 1.000 0.724 CA 1.430 30 residues pruned to eliminate duplicates Z: 27 32.445 1.917 0.805 0.740 0.962 0.731 CB 1.543 27 residues pruned to eliminate duplicates Z: 30 36.453 1.968 0.936 0.847 0.966 0.621 CB 1.366 30 residues pruned to eliminate duplicates Z: 27 24.388 1.921 0.868 0.743 0.808 0.692 CA 1.328 27 residues pruned to eliminate duplicates Z: 36 30.945 1.879 0.955 0.747 0.943 0.543 CB 1.211 36 residues pruned to eliminate duplicates Z: 30 29.160 1.897 1.026 0.815 0.862 0.586 CB 1.243 30 residues pruned to eliminate duplicates Z: 38 37.123 1.870 1.074 0.821 0.973 0.486 CB 1.224 38 residues pruned to eliminate duplicates Z: 26 33.244 1.923 1.034 0.728 0.960 0.600 CB 1.442 26 residues pruned to eliminate duplicates Z: 17 23.871 1.888 1.103 0.717 0.938 0.625 CB 1.317 17 residues pruned to eliminate duplicates Z: 45 46.494 1.953 1.004 0.881 0.955 0.545 CA 1.359 45 residues pruned to eliminate duplicates Z: 33 33.880 1.973 0.751 0.859 0.969 0.812 CA 1.317 33 residues pruned to eliminate duplicates Z: 46 33.762 1.910 0.684 0.764 0.956 0.689 CA 1.296 46 residues pruned to eliminate duplicates Z: 22 18.751 1.874 0.620 0.718 0.905 0.810 CA 1.224 22 residues pruned to eliminate duplicates Z: 28 15.783 1.842 0.514 0.576 0.926 0.593 CA 1.094 28 residues pruned to eliminate duplicates Z: 9 9.067 1.813 0.479 0.601 0.875 0.500 CA 1.241 9 residues pruned to eliminate duplicates Z: 21 18.430 1.885 0.608 0.760 1.000 0.700 CA 1.079 21 residues pruned to eliminate duplicates Z: 13 8.742 1.841 0.384 0.639 0.917 0.667 CA 0.949 13 residues pruned to eliminate duplicates Z: 18 14.928 1.944 0.434 0.706 0.941 0.765 CA 1.144 18 residues pruned to eliminate duplicates Z: 19 15.643 1.882 0.620 0.676 0.833 0.556 CA 1.234 19 residues pruned to eliminate duplicates Z: 15 16.299 1.814 0.935 0.708 0.929 0.571 CA 1.106 15 residues pruned to eliminate duplicates Z: 14 11.725 1.845 0.608 0.639 0.846 0.231 CA 1.137 14 residues pruned to eliminate duplicates Z: 16 20.595 1.893 1.012 0.739 0.867 0.400 CA 1.300 16 residues pruned to eliminate duplicates Z: 18 16.875 1.925 0.610 0.677 0.882 0.412 CB 1.272 18 residues pruned to eliminate duplicates Z: 16 14.446 1.821 0.775 0.727 0.733 0.467 CA 1.282 16 residues pruned to eliminate duplicates Z: 11 20.315 2.049 1.112 0.826 0.800 0.200 CB 1.399 11 residues pruned to eliminate duplicates Z: 18 18.975 1.962 0.740 0.679 0.824 0.647 CA 1.388 18 residues pruned to eliminate duplicates Z: 18 18.153 1.927 0.752 0.669 0.882 0.529 CA 1.265 18 residues pruned to eliminate duplicates Z: 18 18.621 1.963 0.759 0.690 0.824 0.647 CB 1.334 18 residues pruned to eliminate duplicates Z: 21 21.105 1.944 0.852 0.755 0.850 0.400 CB 1.229 21 residues pruned to eliminate duplicates Z: 17 20.690 1.987 0.774 0.738 0.875 0.375 CB 1.355 17 residues pruned to eliminate duplicates Z: 18 11.217 1.729 0.496 0.507 0.824 0.529 CB 1.268 18 residues pruned to eliminate duplicates Z: 32 25.371 1.822 0.956 0.683 0.903 0.516 CB 1.196 32 residues pruned to eliminate duplicates Z: 15 8.781 1.761 0.323 0.500 0.857 0.571 CB 1.176 15 residues pruned to eliminate duplicates Z: 16 9.543 1.759 0.364 0.536 0.933 0.600 CA 1.062 16 residues pruned to eliminate duplicates Z: 12 9.849 1.758 0.492 0.616 0.909 0.727 CA 1.115 12 residues pruned to eliminate duplicates Z: 19 10.174 1.640 0.506 0.516 0.889 0.722 CA 1.075 19 residues pruned to eliminate duplicates Z: 11 10.321 1.843 0.328 0.596 1.000 0.600 CA 1.217 11 residues pruned to eliminate duplicates Z: 9 6.705 1.602 0.570 0.491 0.875 0.500 N 1.087 9 residues pruned to eliminate duplicates Z: 19 12.446 1.799 0.402 0.468 0.944 0.611 CB 1.273 19 residues pruned to eliminate duplicates Z: 9 4.523 1.654 0.386 0.423 0.750 0.375 CB 1.008 9 residues pruned to eliminate duplicates Z: 17 13.083 1.869 0.405 0.450 0.938 0.625 CB 1.398 17 residues pruned to eliminate duplicates Z: 21 13.153 1.705 0.449 0.533 0.950 0.600 CB 1.212 21 residues pruned to eliminate duplicates Z: 13 10.558 1.826 0.473 0.439 1.000 0.500 CB 1.207 13 residues pruned to eliminate duplicates Z: 17 6.610 1.640 0.306 0.411 0.938 0.625 CB 0.904 17 residues pruned to eliminate duplicates Z: 13 10.930 1.821 0.363 0.488 1.000 0.500 CB 1.286 14 residues pruned to eliminate duplicates Z: 9 9.975 1.933 0.565 0.340 1.000 0.625 CB 1.388 9 residues pruned to eliminate duplicates Z: 20 12.895 1.721 0.428 0.511 0.947 0.579 CB 1.256 20 residues pruned to eliminate duplicates Z: 18 12.974 1.791 0.404 0.536 1.000 0.647 CB 1.208 18 residues pruned to eliminate duplicates Z: 19 13.433 1.788 0.409 0.502 0.944 0.667 CB 1.327 19 residues pruned to eliminate duplicates Z: 11 10.033 1.732 0.377 0.518 1.000 0.600 CA 1.306 10 residues pruned to eliminate duplicates Z: 6 4.897 1.384 0.630 0.408 1.000 1.000 CA 1.070 Z: 29 26.126 2.050 0.520 0.594 0.929 0.714 CB 1.560 35 residues pruned to eliminate duplicates Z: 37 30.473 2.075 0.594 0.595 0.917 0.583 CB 1.530 37 residues pruned to eliminate duplicates Z: 32 22.728 1.948 0.530 0.507 0.935 0.645 CB 1.453 32 residues pruned to eliminate duplicates Z: 39 30.070 2.003 0.633 0.594 0.921 0.579 CB 1.480 39 residues pruned to eliminate duplicates Z: 40 26.556 1.986 0.516 0.525 0.923 0.564 CB 1.494 40 residues pruned to eliminate duplicates Z: 35 22.187 1.956 0.378 0.524 0.941 0.588 CB 1.464 35 residues pruned to eliminate duplicates Z: 31 19.674 1.978 0.386 0.512 0.833 0.600 CA 1.555 31 residues pruned to eliminate duplicates Z: 37 25.140 2.014 0.534 0.544 0.861 0.583 CB 1.508 37 residues pruned to eliminate duplicates Z: 40 25.990 1.971 0.572 0.513 0.897 0.615 CB 1.477 40 residues pruned to eliminate duplicates Z: 33 22.999 1.972 0.546 0.520 0.906 0.531 CB 1.442 33 residues pruned to eliminate duplicates Z: 31 25.380 2.005 0.626 0.546 0.900 0.633 CB 1.510 31 residues pruned to eliminate duplicates Z: 31 22.961 1.985 0.712 0.495 0.867 0.500 CA 1.430 31 residues pruned to eliminate duplicates Z: 15 22.192 2.139 0.646 0.625 1.000 0.571 CB 1.498 15 residues pruned to eliminate duplicates Z: 42 27.390 1.963 0.603 0.521 0.902 0.512 CB 1.475 26 residues pruned to eliminate duplicates Z: 17 23.106 2.169 0.490 0.730 1.000 0.688 CB 1.452 17 residues pruned to eliminate duplicates Z: 33 24.205 1.951 0.555 0.554 0.938 0.469 CB 1.427 33 residues pruned to eliminate duplicates Z: 37 25.641 1.999 0.543 0.553 0.917 0.611 CB 1.436 37 residues pruned to eliminate duplicates Z: 39 30.163 2.021 0.582 0.571 0.921 0.474 CB 1.552 37 residues pruned to eliminate duplicates Z: 17 19.121 1.937 0.524 0.868 1.000 0.688 CB 1.184 17 residues pruned to eliminate duplicates Z: 38 28.564 2.040 0.576 0.553 0.919 0.541 CB 1.510 38 residues pruned to eliminate duplicates Z: 38 33.001 2.048 0.727 0.575 0.919 0.622 CB 1.553 39 residues pruned to eliminate duplicates Z: 18 15.541 2.000 0.465 0.767 0.882 0.588 CB 1.151 18 residues pruned to eliminate duplicates Z: 39 31.103 1.987 0.701 0.563 0.947 0.447 CB 1.483 39 residues pruned to eliminate duplicates Z: 35 26.263 1.980 0.690 0.533 0.882 0.500 CB 1.476 35 residues pruned to eliminate duplicates Z: 40 27.225 2.004 0.551 0.525 0.897 0.641 CB 1.524 40 residues pruned to eliminate duplicates Z: 26 27.065 2.034 0.837 0.514 0.920 0.520 CB 1.552 26 residues pruned to eliminate duplicates Z: 40 31.447 1.995 0.647 0.561 0.949 0.436 CB 1.522 40 residues pruned to eliminate duplicates Z: 37 32.010 2.047 0.656 0.529 1.000 0.472 CB 1.530 37 residues pruned to eliminate duplicates Z: 17 22.849 2.011 0.669 0.833 0.938 0.688 CB 1.362 17 residues pruned to eliminate duplicates Z: 39 31.548 2.024 0.647 0.564 0.947 0.605 CB 1.523 39 residues pruned to eliminate duplicates Z: 41 31.669 1.962 0.704 0.588 0.900 0.550 CB 1.530 40 residues pruned to eliminate duplicates Z: 9 4.234 1.525 0.271 0.746 0.750 0.625 CA 0.826 9 residues pruned to eliminate duplicates Z: 9 5.921 1.567 0.500 0.679 0.750 0.375 CA 1.007 9 residues pruned to eliminate duplicates Z: 19 12.327 1.636 0.694 0.607 0.889 0.389 CA 1.066 19 residues pruned to eliminate duplicates Z: 7 5.493 1.611 0.329 0.715 0.833 0.667 CA 1.034 Z: 10 10.261 1.526 0.583 0.897 1.000 0.444 CB 1.014 7 residues pruned to eliminate duplicates Z: 9 8.029 1.503 0.458 0.836 1.000 0.625 CA 0.970 9 residues pruned to eliminate duplicates Z: 32 13.980 1.615 0.349 0.553 0.935 0.484 CB 1.170 42 residues pruned to eliminate duplicates Z: 25 12.861 1.712 0.404 0.439 0.917 0.667 CA 1.269 24 residues pruned to eliminate duplicates Z: 11 5.919 1.484 0.390 0.672 0.800 0.500 CA 0.967 Z: 16 6.750 1.730 0.281 0.375 0.667 0.467 CA 1.349 27 residues pruned to eliminate duplicates Z: 33 13.868 1.630 0.242 0.616 0.938 0.531 CA 1.157 33 residues pruned to eliminate duplicates Z: 19 8.624 1.731 0.419 0.283 0.833 0.611 CA 1.269 17 residues pruned to eliminate duplicates Z: 8 5.410 1.488 0.605 0.321 0.857 0.286 O 1.217 Z: 6 8.417 1.862 0.512 0.571 1.000 0.600 CA 1.248 8 residues pruned to eliminate duplicates Z: 28 16.496 1.810 0.517 0.412 0.889 0.593 CB 1.425 35 residues pruned to eliminate duplicates Z: 7 6.752 1.362 0.996 0.481 1.000 0.000 O 1.034 7 residues pruned to eliminate duplicates Z: 23 14.457 1.763 0.542 0.480 0.864 0.500 CA 1.341 23 residues pruned to eliminate duplicates Z: 9 8.293 1.694 0.722 0.414 0.875 0.625 CA 1.257 9 residues pruned to eliminate duplicates Z: 27 14.834 1.814 0.697 0.367 0.808 0.577 CA 1.349 27 residues pruned to eliminate duplicates Z: 6 2.250 1.346 0.945 0.412 0.600 0.600 N 0.703 6 residues pruned to eliminate duplicates Z: 12 6.256 1.693 0.656 0.371 0.727 0.364 CB 1.063 12 residues pruned to eliminate duplicates Z: 13 11.815 1.786 0.868 0.440 0.833 0.667 CA 1.305 14 residues pruned to eliminate duplicates Z: 6 5.379 1.566 0.515 0.458 0.800 0.400 O 1.323 6 residues pruned to eliminate duplicates Z: 8 11.655 1.815 0.765 0.658 0.857 0.571 CA 1.385 8 residues pruned to eliminate duplicates Z: 8 5.925 1.754 0.340 0.550 0.714 0.429 N 1.269 8 residues pruned to eliminate duplicates Z: 41 32.479 1.857 0.909 0.592 0.950 0.750 CA 1.396 41 residues pruned to eliminate duplicates Z: 16 14.072 1.782 0.730 0.450 0.867 0.467 CA 1.431 6 1.469 1.120 0.972 0.259 0.800 0.600 CA 0.490 ? Z: 7 4.331 1.609 0.934 0.377 0.833 0.500 CB 0.778 Z: 6 4.334 1.696 0.916 0.326 0.800 0.600 CB 0.903 6 residues pruned to eliminate duplicates Z: 12 5.467 1.732 0.708 0.280 0.818 0.364 CA 0.873 19 residues pruned to eliminate duplicates Z: 12 8.208 1.804 0.832 0.375 0.818 0.455 CB 1.045 7 residues pruned to eliminate duplicates 505 residues left after pruning, divided into chains as follows: A: 11 B: 16 C: 13 D: 11 E: 39 F: 17 G: 7 H: 16 I: 60 J: 41 K: 111 L: 24 M: 12 N: 7 O: 47 P: 7 Q: 12 R: 54 CC for partial structure against native data = 35.52 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 4 used as input for final density modification = 0.300, Contrast = 0.434, Connect. = 0.701 for dens.mod. cycle 1 = 0.300, Contrast = 0.490, Connect. = 0.722 for dens.mod. cycle 2 = 0.300, Contrast = 0.573, Connect. = 0.751 for dens.mod. cycle 3 = 0.300, Contrast = 0.575, Connect. = 0.752 for dens.mod. cycle 4 = 0.300, Contrast = 0.580, Connect. = 0.754 for dens.mod. cycle 5 = 0.300, Contrast = 0.583, Connect. = 0.756 for dens.mod. cycle 6 = 0.300, Contrast = 0.586, Connect. = 0.757 for dens.mod. cycle 7 = 0.300, Contrast = 0.587, Connect. = 0.758 for dens.mod. cycle 8 = 0.300, Contrast = 0.589, Connect. = 0.759 for dens.mod. cycle 9 = 0.300, Contrast = 0.589, Connect. = 0.761 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 4.82 - 3.80 - 3.31 - 3.00 - 2.78 - 2.61 - 2.48 - 2.37 - 2.28 - 2.19 0.645 0.691 0.730 0.679 0.631 0.614 0.600 0.556 0.517 0.495 0.788 0.828 0.873 0.824 0.772 0.750 0.724 0.666 0.625 0.589 N 3657 3664 3657 3668 3701 3749 3578 3680 3564 3618 Estimated mean FOM = 0.616 Pseudo-free CC = 64.40 % Best trace (cycle 4 with CC 35.52%) was saved as ./2op5-2.2-parrot-hancs/2op5-2.2-parrot-hancs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.3 - Setup, data input and phasing 4.2 - FFTs and peak-searches 12.1 - Sphere of influence 0.4 - Rest of density modification 0.0 - Alpha-helix search 765.1 - Tripeptide search 6039.8 - Chain tracing 0.0 - NCS analysis 30.3 - B-value refinement for trace 0.2 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 16:30:03 Total time: 6852.34 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 114.79 Used memory is bytes: 21714520