++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 20:07:21 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: ./2okc-2.2-parrot-mrncs/2okc-2.2-parrot-mrncs.phi -a -n -t20 Cell and symmetry only from ./2okc-2.2-parrot-mrncs/2okc-2.2-parrot-mrncs.ins Phases from ./2okc-2.2-parrot-mrncs/2okc-2.2-parrot-mrncs.phi Native data from ./2okc-2.2-parrot-mrncs/2okc-2.2-parrot-mrncs.hkl Listing output to ./2okc-2.2-parrot-mrncs/2okc-2.2-parrot-mrncs.lst Phases output to ./2okc-2.2-parrot-mrncs/2okc-2.2-parrot-mrncs.phs Poly-Ala trace output to ./2okc-2.2-parrot-mrncs/2okc-2.2-parrot-mrncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 21 21 21 Allowed origin shift code: 4 46493 Reflections read from file ./2okc-2.2-parrot-mrncs/2okc-2.2-parrot-mrncs.phi 46493 Reflections read from file ./2okc-2.2-parrot-mrncs/2okc-2.2-parrot-mrncs.hkl 46493 Unique data, highest resolution = 2.200 Angstroms Anisotropic scaling: intensities multiplied by 0.000195h^2 +0.000025k^2 -0.000035l^2 +0.000000kl +0.000000hl +0.000000hk 3424 Reflections with d > 2.400 and 0 in range 2.400 > d > 2.200 added Density sharpening factor set to 0.45 Fourier grid = 128 x 128 x 53 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|> = 0.569 ** -f missing ?? ** = 0.300, Contrast = 0.385, Connect. = 0.684 for dens.mod. cycle 1 = 0.300, Contrast = 0.460, Connect. = 0.701 for dens.mod. cycle 2 = 0.300, Contrast = 0.569, Connect. = 0.730 for dens.mod. cycle 3 = 0.300, Contrast = 0.598, Connect. = 0.740 for dens.mod. cycle 4 = 0.300, Contrast = 0.615, Connect. = 0.745 for dens.mod. cycle 5 = 0.300, Contrast = 0.626, Connect. = 0.750 for dens.mod. cycle 6 = 0.300, Contrast = 0.633, Connect. = 0.752 for dens.mod. cycle 7 = 0.300, Contrast = 0.638, Connect. = 0.754 for dens.mod. cycle 8 = 0.300, Contrast = 0.642, Connect. = 0.755 for dens.mod. cycle 9 = 0.300, Contrast = 0.645, Connect. = 0.757 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2859 peaks > 0.5 sigma used to seed fragment search Space for about 1084 unique residues taking solvent into account 818 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 27.764 2.005 1.179 0.851 0.882 0.706 CA 1.292 B: 21 36.233 2.052 1.141 0.901 0.950 0.900 CA 1.386 18 residues pruned to eliminate duplicates C: 12 13.639 1.703 0.421 0.848 1.000 0.818 CB 1.260 D: 15 19.298 1.963 0.587 0.902 0.857 0.786 CB 1.378 E: 21 36.021 1.993 1.128 0.881 0.950 0.850 CB 1.447 21 residues pruned to eliminate duplicates F: 20 24.875 2.030 0.641 0.930 1.000 1.000 CA 1.198 20 residues pruned to eliminate duplicates G: 22 22.571 1.929 0.475 0.919 1.000 0.905 CA 1.220 22 residues pruned to eliminate duplicates H: 21 25.436 1.979 0.735 0.908 0.950 0.850 CA 1.238 21 residues pruned to eliminate duplicates I: 6 11.152 2.126 0.540 0.487 1.000 0.800 CA 1.543 J: 15 20.397 1.951 0.820 0.898 1.000 0.500 CB 1.098 K: 13 26.432 2.061 1.125 0.891 1.000 0.667 CB 1.252 L: 14 24.454 2.029 0.823 0.874 1.000 0.846 CA 1.335 15 residues pruned to eliminate duplicates M: 15 21.544 1.985 0.465 0.931 1.000 1.000 CB 1.384 15 residues pruned to eliminate duplicates N: 13 21.462 1.963 0.762 0.876 1.000 0.833 CA 1.302 13 residues pruned to eliminate duplicates O: 15 23.560 1.964 0.787 0.890 0.929 0.857 CA 1.390 14 residues pruned to eliminate duplicates P: 16 5.804 1.531 0.669 0.309 0.733 0.533 CB 0.988 Q: 14 19.737 1.953 0.442 0.926 1.000 1.000 CA 1.363 13 residues pruned to eliminate duplicates R: 16 21.570 1.898 0.439 0.915 1.000 0.933 CB 1.441 S: 8 4.373 1.784 0.022 0.575 1.000 0.571 CB 0.843 T: 23 26.654 2.003 0.695 0.904 0.955 0.864 CA 1.249 23 residues pruned to eliminate duplicates U: 7 6.387 1.971 0.267 0.466 0.833 0.333 CB 1.297 5 residues pruned to eliminate duplicates V: 15 22.616 1.865 0.661 0.917 1.000 0.929 CB 1.377 W: 10 20.173 1.897 0.749 0.919 1.000 0.889 CB 1.428 X: 11 20.129 2.138 0.722 0.881 1.000 0.800 CB 1.252 11 residues pruned to eliminate duplicates Y: 12 14.507 1.912 0.550 0.528 0.909 0.545 CA 1.579 Z: 13 17.927 1.833 1.087 0.902 0.917 0.833 CB 1.052 Z: 15 19.533 1.861 0.748 0.800 0.857 0.357 CA 1.441 15 residues pruned to eliminate duplicates Z: 10 19.521 1.898 1.038 0.882 1.000 0.889 CB 1.217 9 residues pruned to eliminate duplicates Z: 19 11.828 1.758 0.566 0.455 0.778 0.500 CB 1.362 Z: 7 8.407 1.998 0.491 0.583 0.833 0.500 CB 1.277 Z: 8 8.799 1.892 0.697 0.558 0.857 0.429 CB 1.143 7 residues pruned to eliminate duplicates Z: 17 28.959 1.865 0.841 0.873 1.000 0.750 CB 1.536 16 residues pruned to eliminate duplicates Z: 19 18.673 1.665 0.526 0.913 1.000 0.722 CB 1.225 Z: 10 12.964 1.755 0.828 0.793 1.000 0.889 CA 1.042 11 residues pruned to eliminate duplicates Z: 10 18.231 1.944 0.601 0.905 1.000 0.778 CA 1.390 10 residues pruned to eliminate duplicates Z: 13 27.849 2.030 1.132 0.916 1.000 0.833 CA 1.311 Z: 12 12.593 1.726 0.590 0.883 1.000 0.727 CB 1.000 12 residues pruned to eliminate duplicates Z: 24 8.985 1.814 0.081 0.445 0.826 0.652 CB 1.223 24 residues pruned to eliminate duplicates Z: 11 17.709 1.823 0.573 0.902 1.000 0.900 CB 1.393 10 residues pruned to eliminate duplicates Z: 20 18.881 1.922 0.647 0.831 0.947 0.842 CB 1.086 Z: 13 19.613 1.872 0.866 0.901 0.917 0.667 CB 1.262 12 residues pruned to eliminate duplicates Z: 14 23.232 1.981 1.171 0.857 0.923 0.615 CB 1.196 15 residues pruned to eliminate duplicates Z: 17 12.490 1.685 0.481 0.529 0.938 0.812 CA 1.297 Z: 19 19.977 1.726 0.629 0.915 0.944 0.778 CB 1.253 18 residues pruned to eliminate duplicates Z: 16 20.976 1.936 1.199 0.908 1.000 0.733 CB 0.904 17 residues pruned to eliminate duplicates Z: 13 12.774 1.674 1.154 0.874 0.917 0.667 CB 0.812 Z: 18 18.211 1.694 0.662 0.900 1.000 0.765 CB 1.120 18 residues pruned to eliminate duplicates Z: 6 5.777 1.782 0.611 0.675 0.800 0.600 CB 0.958 Z: 12 25.835 2.109 0.922 0.941 1.000 1.000 CA 1.334 13 residues pruned to eliminate duplicates Z: 17 31.955 1.895 1.032 0.899 1.000 0.812 CB 1.483 17 residues pruned to eliminate duplicates Z: 14 21.022 1.815 0.816 0.878 1.000 0.462 CB 1.284 14 residues pruned to eliminate duplicates Z: 25 13.590 1.796 0.495 0.501 0.875 0.417 CB 1.180 Z: 17 21.575 1.808 1.177 0.799 0.875 0.688 CB 1.205 Z: 15 23.099 1.939 0.751 0.911 1.000 0.857 CB 1.288 16 residues pruned to eliminate duplicates Z: 18 20.947 1.871 0.945 0.888 0.941 0.706 CB 1.068 18 residues pruned to eliminate duplicates Z: 14 16.740 1.662 0.719 0.883 1.000 0.769 CB 1.176 12 residues pruned to eliminate duplicates Z: 11 22.263 1.915 1.045 0.906 1.000 0.800 CB 1.278 Z: 14 9.688 1.804 0.822 0.335 0.769 0.538 CB 1.272 Z: 8 8.265 1.513 0.538 0.748 1.000 0.571 CB 1.076 Z: 36 11.386 1.761 0.418 0.349 0.829 0.514 CB 1.095 6 residues pruned to eliminate duplicates Z: 8 13.785 1.809 0.957 0.547 1.000 0.857 CB 1.406 Z: 16 14.654 1.760 0.773 0.832 0.933 0.600 CB 0.975 18 residues pruned to eliminate duplicates Z: 6 7.537 1.839 0.143 0.846 1.000 1.000 CB 1.191 6 residues pruned to eliminate duplicates Z: 18 27.142 1.860 1.025 0.874 0.941 0.765 CB 1.352 18 residues pruned to eliminate duplicates Z: 15 24.443 1.970 0.721 0.843 1.000 0.857 CA 1.435 14 residues pruned to eliminate duplicates Z: 19 16.011 1.852 0.907 0.804 1.000 0.778 CB 0.819 19 residues pruned to eliminate duplicates Z: 22 36.696 2.064 1.027 0.918 1.000 0.762 CA 1.349 21 residues pruned to eliminate duplicates Z: 13 20.309 1.955 0.891 0.916 1.000 0.833 CA 1.120 12 residues pruned to eliminate duplicates Z: 6 6.558 1.890 0.173 0.755 0.800 0.600 N 1.317 6 residues pruned to eliminate duplicates Z: 11 7.265 1.753 0.752 0.387 0.800 0.300 CB 1.054 Z: 15 27.130 1.936 1.060 0.890 1.000 0.571 CB 1.308 14 residues pruned to eliminate duplicates Z: 9 12.245 1.630 0.878 0.528 1.000 0.750 CB 1.375 Z: 13 17.527 1.910 1.040 0.852 1.000 0.833 CB 0.960 13 residues pruned to eliminate duplicates Z: 11 13.811 1.811 0.437 0.628 1.000 0.800 N 1.489 11 residues pruned to eliminate duplicates Z: 14 22.520 2.035 0.499 0.931 1.000 0.923 CA 1.431 14 residues pruned to eliminate duplicates Z: 14 20.947 1.905 0.779 0.861 1.000 0.846 CB 1.260 14 residues pruned to eliminate duplicates Z: 9 16.057 1.773 1.024 0.773 1.000 0.625 CB 1.243 9 residues pruned to eliminate duplicates Z: 13 14.224 1.813 0.561 0.829 0.917 0.750 CB 1.191 13 residues pruned to eliminate duplicates Z: 16 30.088 1.924 1.186 0.922 0.933 0.800 CB 1.392 16 residues pruned to eliminate duplicates Z: 14 15.741 1.880 0.843 0.770 0.846 0.692 CB 1.173 14 residues pruned to eliminate duplicates Z: 8 13.926 1.870 0.909 0.800 0.857 0.429 CB 1.323 9 residues pruned to eliminate duplicates Z: 7 7.488 1.445 0.868 0.805 1.000 0.500 N 0.867 Z: 13 14.297 1.734 0.610 0.897 1.000 0.917 CB 1.058 13 residues pruned to eliminate duplicates Z: 19 23.374 1.734 0.711 0.930 1.000 0.722 CB 1.299 20 residues pruned to eliminate duplicates Z: 13 23.587 2.076 0.954 0.926 1.000 0.417 CB 1.177 13 residues pruned to eliminate duplicates Z: 15 17.562 1.946 0.910 0.936 0.929 0.571 CB 0.947 15 residues pruned to eliminate duplicates Z: 17 22.151 1.875 1.084 0.749 0.938 0.688 CB 1.211 15 residues pruned to eliminate duplicates Z: 15 23.924 1.959 0.940 0.917 1.000 0.571 CB 1.187 15 residues pruned to eliminate duplicates Z: 12 24.125 1.879 1.265 0.933 1.000 0.818 CB 1.193 13 residues pruned to eliminate duplicates Z: 13 24.111 2.063 0.768 0.874 1.000 0.917 CA 1.389 12 residues pruned to eliminate duplicates Z: 10 11.601 1.763 0.398 0.769 0.889 0.889 CB 1.390 10 residues pruned to eliminate duplicates Z: 7 2.043 1.500 0.373 0.249 0.667 0.500 N 0.811 Z: 9 17.098 1.942 0.659 0.747 1.000 0.875 CB 1.505 12 residues pruned to eliminate duplicates Z: 15 24.142 2.006 0.669 0.881 1.000 0.929 CA 1.395 15 residues pruned to eliminate duplicates Z: 12 19.943 2.019 0.734 0.874 1.000 0.727 CB 1.250 12 residues pruned to eliminate duplicates Z: 13 7.708 1.655 0.737 0.305 0.917 0.667 CA 1.049 12 residues pruned to eliminate duplicates Z: 28 22.010 1.899 0.768 0.575 0.963 0.630 CB 1.219 15 residues pruned to eliminate duplicates Z: 8 9.375 1.691 0.657 0.716 0.857 0.429 N 1.213 8 residues pruned to eliminate duplicates Z: 15 26.905 1.997 1.020 0.909 1.000 0.643 CA 1.265 14 residues pruned to eliminate duplicates Z: 10 18.918 1.893 0.868 0.892 0.889 0.778 CA 1.442 10 residues pruned to eliminate duplicates Z: 12 15.547 1.679 0.854 0.874 1.000 0.727 CB 1.096 12 residues pruned to eliminate duplicates Z: 24 38.740 1.952 1.270 0.874 1.000 0.739 CB 1.327 22 residues pruned to eliminate duplicates Z: 13 28.331 2.109 0.763 0.925 1.000 0.833 CB 1.543 13 residues pruned to eliminate duplicates Z: 13 22.889 1.995 1.158 0.889 0.917 0.583 CB 1.206 13 residues pruned to eliminate duplicates Z: 24 45.506 2.064 1.362 0.928 1.000 0.826 CA 1.362 24 residues pruned to eliminate duplicates Z: 13 24.375 2.078 0.736 0.926 1.000 0.917 CA 1.368 13 residues pruned to eliminate duplicates Z: 14 7.729 1.924 0.212 0.471 0.846 0.385 CB 1.118 9 residues pruned to eliminate duplicates Z: 7 3.629 1.829 0.194 0.466 0.833 0.667 CB 0.843 7 residues pruned to eliminate duplicates Z: 7 6.920 1.565 0.772 0.870 1.000 0.833 CB 0.743 Z: 12 11.397 1.803 0.321 0.907 1.000 0.909 CB 1.025 12 residues pruned to eliminate duplicates Z: 20 12.797 1.816 0.510 0.588 0.789 0.421 CB 1.247 Z: 9 6.099 1.521 0.637 0.524 0.875 0.500 CB 0.966 Z: 15 19.500 1.888 0.777 0.914 0.929 0.857 CB 1.184 15 residues pruned to eliminate duplicates Z: 15 20.455 1.736 0.821 0.852 1.000 0.714 CA 1.279 12 residues pruned to eliminate duplicates Z: 13 16.751 1.785 0.857 0.908 0.917 0.417 CB 1.131 13 residues pruned to eliminate duplicates Z: 9 6.531 1.902 0.516 0.411 0.750 0.375 CB 1.172 13 residues pruned to eliminate duplicates Z: 14 20.902 1.810 0.919 0.881 1.000 0.769 CA 1.208 14 residues pruned to eliminate duplicates Z: 16 21.585 1.837 0.690 0.897 1.000 0.733 CB 1.285 11 residues pruned to eliminate duplicates Z: 19 18.580 1.653 0.605 0.916 1.000 0.778 CB 1.166 18 residues pruned to eliminate duplicates Z: 16 21.293 1.857 0.613 0.943 1.000 0.800 CB 1.272 16 residues pruned to eliminate duplicates Z: 17 36.095 1.920 1.244 0.930 1.000 0.812 CB 1.465 17 residues pruned to eliminate duplicates Z: 14 15.696 1.885 0.424 0.876 1.000 0.923 CB 1.179 14 residues pruned to eliminate duplicates Z: 19 19.675 1.700 0.612 0.908 0.944 0.778 CB 1.273 19 residues pruned to eliminate duplicates Z: 16 21.302 1.883 0.564 0.918 1.000 0.867 CB 1.317 16 residues pruned to eliminate duplicates Z: 11 8.504 1.829 0.406 0.496 0.900 0.700 CB 1.167 9 residues pruned to eliminate duplicates Z: 6 2.172 1.645 0.149 0.470 0.400 0.400 N 1.324 6 residues pruned to eliminate duplicates Z: 21 41.284 2.086 1.177 0.952 1.000 0.950 CA 1.401 21 residues pruned to eliminate duplicates Z: 9 8.795 1.622 0.639 0.597 1.000 0.250 CB 1.066 Z: 9 7.688 1.948 0.536 0.459 0.750 0.500 CB 1.264 15 residues pruned to eliminate duplicates Z: 14 22.633 1.793 1.064 0.904 1.000 0.846 CB 1.208 14 residues pruned to eliminate duplicates Z: 6 7.700 1.534 0.438 0.837 1.000 0.800 CB 1.168 6 residues pruned to eliminate duplicates Z: 13 14.109 1.692 0.797 0.872 0.917 0.417 CB 1.065 18 residues pruned to eliminate duplicates Z: 16 21.608 1.831 0.840 0.897 1.000 0.600 CB 1.185 16 residues pruned to eliminate duplicates Z: 19 20.451 1.909 1.088 0.879 1.000 0.778 CB 0.877 19 residues pruned to eliminate duplicates Z: 16 16.904 1.752 0.572 0.836 1.000 0.800 CB 1.186 16 residues pruned to eliminate duplicates Z: 21 36.811 2.067 0.991 0.938 1.000 1.000 CA 1.391 21 residues pruned to eliminate duplicates Z: 13 15.100 1.864 0.421 0.892 1.000 0.917 CA 1.182 13 residues pruned to eliminate duplicates Z: 14 21.201 1.873 0.794 0.837 0.923 0.692 CA 1.418 14 residues pruned to eliminate duplicates Z: 17 31.946 1.929 1.113 0.915 0.938 0.688 CB 1.477 17 residues pruned to eliminate duplicates Z: 7 9.577 1.638 0.732 0.732 1.000 0.500 CB 1.118 6 residues pruned to eliminate duplicates Z: 14 26.046 2.050 0.951 0.898 0.923 0.692 CB 1.400 14 residues pruned to eliminate duplicates Z: 24 41.772 2.020 1.254 0.922 0.957 0.783 CA 1.407 24 residues pruned to eliminate duplicates Z: 15 18.492 1.938 0.847 0.797 0.929 0.786 CB 1.147 15 residues pruned to eliminate duplicates Z: 7 4.150 1.527 0.444 0.713 0.667 0.500 CB 0.950 7 residues pruned to eliminate duplicates Z: 12 16.415 1.720 1.140 0.892 1.000 0.727 CB 0.966 13 residues pruned to eliminate duplicates Z: 15 23.529 1.814 0.925 0.910 1.000 0.500 CB 1.277 16 residues pruned to eliminate duplicates Z: 6 3.170 1.514 0.304 0.299 0.800 0.400 C 1.124 6 residues pruned to eliminate duplicates Z: 31 13.228 1.742 0.546 0.425 0.833 0.433 CB 1.164 16 residues pruned to eliminate duplicates Z: 20 11.033 1.822 0.715 0.393 0.737 0.368 CB 1.231 20 residues pruned to eliminate duplicates Z: 8 3.282 1.551 0.276 0.477 0.857 0.571 CB 0.749 8 residues pruned to eliminate duplicates Z: 15 18.272 1.736 0.749 0.911 1.000 0.786 CB 1.140 13 residues pruned to eliminate duplicates Z: 19 22.489 1.729 0.848 0.925 1.000 0.667 CB 1.164 19 residues pruned to eliminate duplicates Z: 20 15.945 1.599 0.605 0.851 1.000 0.579 CA 1.055 Z: 25 40.364 1.942 1.482 0.907 0.958 0.833 CB 1.268 25 residues pruned to eliminate duplicates Z: 16 9.914 1.888 0.578 0.380 0.867 0.667 CB 1.128 Z: 15 16.802 1.799 0.906 0.869 1.000 0.714 CB 0.957 16 residues pruned to eliminate duplicates Z: 25 23.925 1.890 0.749 0.583 0.917 0.708 CA 1.488 24 residues pruned to eliminate duplicates Z: 15 24.124 1.954 0.720 0.886 1.000 0.929 CA 1.385 15 residues pruned to eliminate duplicates Z: 11 9.348 1.806 0.599 0.568 0.800 0.400 CB 1.198 9 residues pruned to eliminate duplicates Z: 25 24.449 1.936 0.787 0.651 0.917 0.708 CA 1.367 35 residues pruned to eliminate duplicates Z: 13 19.958 1.871 0.948 0.896 1.000 0.917 CB 1.132 13 residues pruned to eliminate duplicates Z: 9 11.211 1.730 0.615 0.784 1.000 0.750 CB 1.104 9 residues pruned to eliminate duplicates Z: 17 37.133 1.923 1.358 0.932 1.000 0.875 CB 1.429 17 residues pruned to eliminate duplicates Z: 9 13.235 1.848 0.884 0.710 0.875 0.625 CB 1.269 9 residues pruned to eliminate duplicates Z: 24 37.885 2.027 1.052 0.921 1.000 0.870 CA 1.337 24 residues pruned to eliminate duplicates Z: 8 10.022 1.727 0.608 0.816 0.857 0.571 CB 1.209 8 residues pruned to eliminate duplicates Z: 6 3.008 1.432 0.979 0.543 0.600 0.400 CB 0.759 6 residues pruned to eliminate duplicates Z: 15 18.403 1.883 0.796 0.771 0.929 0.714 CB 1.233 15 residues pruned to eliminate duplicates Z: 13 15.885 1.633 0.923 0.891 0.917 0.500 CB 1.145 Z: 11 14.713 1.640 0.815 0.880 1.000 0.400 CB 1.133 11 residues pruned to eliminate duplicates Z: 9 13.610 1.894 0.668 0.473 1.000 0.750 O 1.565 9 residues pruned to eliminate duplicates Z: 11 17.387 1.986 1.088 0.862 0.900 0.400 CB 1.082 11 residues pruned to eliminate duplicates Z: 14 19.432 1.617 1.065 0.818 1.000 0.462 CB 1.224 Z: 10 16.773 1.930 0.723 0.752 1.000 0.778 CB 1.343 Z: 8 8.699 1.765 0.823 0.378 0.857 0.429 CB 1.357 11 residues pruned to eliminate duplicates Z: 15 26.374 1.949 0.917 0.889 1.000 0.429 CA 1.358 15 residues pruned to eliminate duplicates Z: 7 4.535 1.790 0.494 0.246 0.833 0.667 CB 1.113 6 residues pruned to eliminate duplicates Z: 19 24.109 1.737 0.792 0.929 1.000 0.611 CB 1.277 20 residues pruned to eliminate duplicates Z: 15 23.979 1.895 1.065 0.933 0.929 0.786 CB 1.231 14 residues pruned to eliminate duplicates Z: 12 8.037 1.562 0.377 0.405 1.000 0.545 CB 1.245 Z: 13 16.003 1.853 0.964 0.908 0.917 0.833 CB 0.983 13 residues pruned to eliminate duplicates Z: 22 24.788 1.902 0.708 0.887 0.952 0.857 CA 1.260 22 residues pruned to eliminate duplicates Z: 13 22.505 1.799 1.069 0.881 1.000 0.833 CB 1.264 13 residues pruned to eliminate duplicates Z: 7 11.452 1.905 0.611 0.756 0.833 0.500 CA 1.456 7 residues pruned to eliminate duplicates Z: 9 13.980 1.859 0.783 0.800 0.875 0.750 CA 1.311 9 residues pruned to eliminate duplicates Z: 7 7.981 1.585 0.975 0.583 0.833 0.667 CA 1.153 Z: 19 17.226 1.626 0.769 0.902 1.000 0.889 CA 1.007 20 residues pruned to eliminate duplicates Z: 15 12.066 1.896 0.620 0.546 0.857 0.571 CB 1.171 15 residues pruned to eliminate duplicates Z: 6 4.932 1.627 0.287 0.437 0.800 0.400 CB 1.407 Z: 16 22.409 1.830 0.892 0.915 1.000 0.733 CB 1.181 16 residues pruned to eliminate duplicates Z: 14 23.623 1.886 0.700 0.900 1.000 0.846 CA 1.460 14 residues pruned to eliminate duplicates Z: 15 22.075 1.876 1.084 0.836 0.929 0.500 CB 1.216 15 residues pruned to eliminate duplicates Z: 11 14.198 1.648 1.149 0.846 0.900 0.600 CA 1.046 11 residues pruned to eliminate duplicates Z: 9 5.626 1.610 0.576 0.461 0.750 0.625 CB 1.088 Z: 19 22.371 1.907 0.881 0.834 0.944 0.833 CB 1.167 18 residues pruned to eliminate duplicates Z: 14 23.764 1.946 0.693 0.911 1.000 0.615 CA 1.417 14 residues pruned to eliminate duplicates Z: 14 18.000 1.656 0.792 0.808 1.000 0.846 CB 1.286 14 residues pruned to eliminate duplicates Z: 12 16.090 1.671 1.086 0.789 0.818 0.545 CB 1.319 12 residues pruned to eliminate duplicates Z: 18 23.363 1.861 0.930 0.761 0.941 0.529 CB 1.330 16 residues pruned to eliminate duplicates Z: 11 8.352 1.748 0.343 0.538 1.000 0.400 CB 1.084 11 residues pruned to eliminate duplicates Z: 9 7.805 1.761 0.306 0.613 1.000 0.875 CB 1.078 9 residues pruned to eliminate duplicates Z: 15 22.466 1.862 0.701 0.909 1.000 0.571 CA 1.346 15 residues pruned to eliminate duplicates Z: 24 19.584 1.776 0.773 0.647 0.913 0.609 CB 1.238 32 residues pruned to eliminate duplicates Z: 19 18.766 1.688 0.608 0.925 1.000 0.722 CB 1.144 19 residues pruned to eliminate duplicates Z: 24 41.467 2.046 1.047 0.941 1.000 0.913 CB 1.433 24 residues pruned to eliminate duplicates Z: 14 8.706 1.772 0.448 0.880 0.923 0.846 CB 0.739 14 residues pruned to eliminate duplicates Z: 8 10.753 1.877 0.460 0.543 1.000 0.286 CB 1.423 12 residues pruned to eliminate duplicates Z: 17 20.411 1.579 1.042 0.905 0.938 0.562 CA 1.201 18 residues pruned to eliminate duplicates Z: 14 17.145 1.645 0.915 0.923 0.923 0.692 CB 1.149 15 residues pruned to eliminate duplicates Z: 12 15.304 1.809 0.997 0.904 1.000 0.818 CB 0.910 12 residues pruned to eliminate duplicates Z: 11 14.674 1.692 0.770 0.863 0.900 0.900 CB 1.263 11 residues pruned to eliminate duplicates Z: 25 17.003 1.747 0.542 0.416 1.000 0.542 CB 1.407 19 residues pruned to eliminate duplicates Z: 19 19.214 1.733 0.649 0.882 0.944 0.667 CB 1.214 19 residues pruned to eliminate duplicates Z: 7 11.950 1.913 0.665 0.689 1.000 0.667 CB 1.288 7 residues pruned to eliminate duplicates Z: 9 3.768 1.601 0.180 0.388 0.750 0.500 CB 1.059 9 residues pruned to eliminate duplicates Z: 37 21.772 1.881 0.499 0.548 0.944 0.611 CB 1.300 28 residues pruned to eliminate duplicates Z: 13 9.180 1.744 0.149 0.571 1.000 0.917 CB 1.234 13 residues pruned to eliminate duplicates Z: 13 8.733 1.765 0.665 0.400 0.667 0.583 CB 1.430 13 residues pruned to eliminate duplicates Z: 6 2.228 1.536 0.336 0.422 0.600 0.400 CB 0.878 Z: 11 12.785 1.666 0.461 0.912 0.900 0.800 CB 1.307 10 residues pruned to eliminate duplicates Z: 14 9.685 1.717 0.637 0.446 0.769 0.462 CA 1.313 4 residues pruned to eliminate duplicates Z: 30 13.371 1.777 0.399 0.352 0.828 0.517 CB 1.417 9 residues pruned to eliminate duplicates Z: 14 24.127 2.000 1.148 0.833 1.000 0.846 CB 1.168 15 residues pruned to eliminate duplicates Z: 7 3.520 1.732 0.294 0.245 0.667 0.333 CA 1.291 Z: 26 11.735 1.807 0.501 0.512 0.760 0.280 CB 1.125 24 residues pruned to eliminate duplicates Z: 45 21.757 1.880 0.548 0.520 0.864 0.545 CB 1.279 45 residues pruned to eliminate duplicates Z: 21 18.873 1.565 0.645 0.904 0.950 0.750 CA 1.229 18 residues pruned to eliminate duplicates Z: 9 4.618 1.640 0.789 0.435 0.750 0.375 CB 0.793 7 residues pruned to eliminate duplicates Z: 6 8.109 1.598 0.629 0.695 1.000 0.800 CA 1.166 9 residues pruned to eliminate duplicates Z: 15 27.487 1.958 1.081 0.930 0.929 0.357 CA 1.358 15 residues pruned to eliminate duplicates Z: 11 4.302 1.500 0.183 0.324 0.800 0.200 CB 1.163 Z: 14 21.370 1.814 1.261 0.906 0.846 0.846 CB 1.215 14 residues pruned to eliminate duplicates Z: 12 17.385 1.664 1.045 0.899 0.909 0.636 CA 1.211 13 residues pruned to eliminate duplicates 7 1.659 1.539 0.056 0.249 0.500 0.333 N 1.113 ? Z: 9 7.719 1.676 0.740 0.561 0.750 0.500 N 1.176 Z: 21 37.453 2.111 1.132 0.934 1.000 0.900 CA 1.297 21 residues pruned to eliminate duplicates Z: 7 8.665 1.721 0.524 0.518 1.000 0.500 CA 1.325 7 residues pruned to eliminate duplicates Z: 7 2.949 1.490 0.621 0.531 0.667 0.667 CB 0.725 7 residues pruned to eliminate duplicates Z: 19 8.004 1.674 0.276 0.369 0.889 0.500 CB 1.143 15 residues pruned to eliminate duplicates Z: 11 13.031 1.574 0.891 0.926 1.000 0.800 CA 0.971 11 residues pruned to eliminate duplicates Z: 12 30.405 2.079 1.259 0.923 1.000 0.818 CA 1.372 16 residues pruned to eliminate duplicates Z: 38 28.345 1.933 1.007 0.623 0.865 0.432 CB 1.237 38 residues pruned to eliminate duplicates Z: 6 4.450 1.544 0.366 0.587 1.000 0.800 CB 0.868 Z: 14 10.884 1.657 0.607 0.565 0.846 0.538 CB 1.258 14 residues pruned to eliminate duplicates Z: 24 41.714 2.005 1.306 0.923 1.000 0.609 CB 1.322 24 residues pruned to eliminate duplicates Z: 30 22.003 1.927 0.615 0.599 0.966 0.724 CB 1.237 38 residues pruned to eliminate duplicates Z: 8 19.180 1.901 1.068 0.881 0.857 0.714 CA 1.558 8 residues pruned to eliminate duplicates Z: 16 20.265 1.807 0.816 0.895 1.000 0.867 CB 1.143 16 residues pruned to eliminate duplicates Z: 9 11.319 1.601 0.532 0.879 1.000 0.875 CB 1.183 9 residues pruned to eliminate duplicates Z: 18 22.638 1.886 0.816 0.802 1.000 0.765 CB 1.231 18 residues pruned to eliminate duplicates Z: 6 2.805 1.151 0.528 0.766 0.800 0.200 N 0.704 Z: 12 29.909 2.084 1.111 0.932 1.000 0.909 CA 1.432 18 residues pruned to eliminate duplicates Z: 14 24.885 1.990 0.790 0.876 1.000 0.615 CA 1.408 14 residues pruned to eliminate duplicates Z: 16 18.204 1.770 0.479 0.910 0.933 0.800 CA 1.365 16 residues pruned to eliminate duplicates Z: 9 5.524 1.470 0.410 0.429 1.000 0.250 N 1.014 9 residues pruned to eliminate duplicates Z: 9 3.885 1.439 0.594 0.333 0.750 0.250 CB 0.960 Z: 14 18.704 1.609 0.828 0.780 1.000 0.692 CA 1.377 14 residues pruned to eliminate duplicates Z: 10 10.997 1.759 0.841 0.402 0.889 0.556 CA 1.412 Z: 26 23.810 1.864 0.679 0.563 1.000 0.840 CB 1.431 26 residues pruned to eliminate duplicates Z: 15 14.072 1.673 0.763 0.890 0.929 0.929 CA 0.988 15 residues pruned to eliminate duplicates Z: 13 14.152 1.708 0.475 0.846 0.917 0.750 CB 1.314 13 residues pruned to eliminate duplicates Z: 9 11.214 1.933 0.851 0.579 0.875 0.750 CB 1.173 9 residues pruned to eliminate duplicates Z: 10 14.433 1.594 0.805 0.774 1.000 0.778 CA 1.313 10 residues pruned to eliminate duplicates Z: 9 5.849 1.542 0.778 0.364 0.750 0.500 CA 1.164 9 residues pruned to eliminate duplicates Z: 12 4.253 1.495 0.343 0.253 0.818 0.636 CB 1.037 5 residues pruned to eliminate duplicates Z: 6 5.218 1.609 0.285 0.510 1.000 0.800 CB 1.118 6 residues pruned to eliminate duplicates Z: 14 7.852 1.827 0.408 0.510 0.692 0.462 CB 1.210 14 residues pruned to eliminate duplicates Z: 12 20.779 2.037 0.579 0.939 1.000 1.000 CA 1.354 12 residues pruned to eliminate duplicates Z: 11 16.680 1.837 0.861 0.880 1.000 0.700 CB 1.118 11 residues pruned to eliminate duplicates Z: 16 12.061 1.775 0.908 0.836 0.733 0.533 CB 0.939 16 residues pruned to eliminate duplicates Z: 13 6.836 1.519 0.671 0.445 0.833 0.583 CB 0.987 13 residues pruned to eliminate duplicates Z: 24 17.015 1.871 0.625 0.615 0.870 0.565 CB 1.204 20 residues pruned to eliminate duplicates Z: 25 19.869 1.945 0.573 0.526 0.958 0.792 CB 1.348 25 residues pruned to eliminate duplicates Z: 20 17.629 1.639 0.752 0.891 1.000 0.789 CA 1.013 20 residues pruned to eliminate duplicates Z: 13 8.929 1.749 0.535 0.816 0.833 0.750 CB 0.875 13 residues pruned to eliminate duplicates Z: 7 7.140 1.682 0.691 0.714 1.000 0.833 CB 0.844 7 residues pruned to eliminate duplicates Z: 12 9.005 1.623 0.367 0.894 0.818 0.818 CA 1.073 12 residues pruned to eliminate duplicates Z: 16 18.911 1.679 0.824 0.891 0.933 0.667 CB 1.228 16 residues pruned to eliminate duplicates Z: 15 22.721 1.982 0.725 0.872 1.000 0.500 CA 1.294 15 residues pruned to eliminate duplicates Z: 25 41.315 1.929 1.444 0.880 0.958 0.500 CB 1.353 25 residues pruned to eliminate duplicates Z: 10 10.418 1.705 0.362 0.753 1.000 0.778 CB 1.194 10 residues pruned to eliminate duplicates Z: 12 13.178 1.757 0.721 0.907 1.000 0.818 CB 0.934 12 residues pruned to eliminate duplicates Z: 20 13.702 1.706 0.376 0.557 1.000 0.737 CB 1.267 17 residues pruned to eliminate duplicates Z: 19 20.156 1.680 0.660 0.896 0.944 0.778 CA 1.292 19 residues pruned to eliminate duplicates Z: 6 2.354 1.430 0.574 0.544 0.800 0.600 CB 0.560 Z: 14 17.550 1.857 0.534 0.888 1.000 0.923 CA 1.231 14 residues pruned to eliminate duplicates Z: 14 18.090 1.593 0.851 0.907 1.000 0.769 CA 1.209 14 residues pruned to eliminate duplicates Z: 6 4.044 1.527 0.083 0.871 1.000 0.800 CB 0.798 Z: 6 2.466 1.419 0.305 0.505 0.800 0.400 CB 0.740 Z: 14 9.928 1.883 0.710 0.378 0.846 0.692 CB 1.150 14 residues pruned to eliminate duplicates Z: 21 18.114 1.926 0.554 0.606 0.900 0.650 CB 1.360 21 residues pruned to eliminate duplicates Z: 30 20.013 1.956 0.483 0.546 0.931 0.621 CB 1.316 31 residues pruned to eliminate duplicates Z: 12 10.709 1.538 0.972 0.900 0.909 0.364 CB 0.837 11 residues pruned to eliminate duplicates Z: 15 20.890 1.894 0.641 0.912 1.000 0.857 CB 1.272 15 residues pruned to eliminate duplicates Z: 6 5.150 1.680 0.450 0.727 0.800 0.600 CA 0.962 6 residues pruned to eliminate duplicates Z: 19 17.876 1.697 0.445 0.911 0.944 0.722 CB 1.289 19 residues pruned to eliminate duplicates Z: 17 19.922 1.929 1.069 0.819 0.938 0.750 CB 1.009 17 residues pruned to eliminate duplicates Z: 12 15.928 1.674 0.718 0.891 1.000 0.818 CA 1.200 12 residues pruned to eliminate duplicates Z: 19 8.381 1.655 0.652 0.286 0.722 0.333 CB 1.272 10 residues pruned to eliminate duplicates Z: 9 16.754 1.788 1.093 0.910 1.000 0.500 CB 1.123 9 residues pruned to eliminate duplicates Z: 6 3.652 1.523 0.004 0.459 1.000 0.400 CA 1.113 Z: 14 26.107 1.916 1.098 0.899 1.000 0.846 CB 1.287 21 residues pruned to eliminate duplicates Z: 9 6.985 1.669 0.319 0.691 1.000 0.875 CB 0.942 6 residues pruned to eliminate duplicates Z: 15 21.655 1.838 0.817 0.904 1.000 0.429 CB 1.234 15 residues pruned to eliminate duplicates Z: 10 5.946 1.570 0.245 0.371 1.000 0.667 CB 1.165 Z: 7 2.545 1.278 0.626 0.435 0.833 0.500 N 0.642 Z: 16 18.696 1.870 0.478 0.916 1.000 0.800 CB 1.234 16 residues pruned to eliminate duplicates Z: 45 20.556 1.928 0.434 0.524 0.909 0.591 CB 1.204 44 residues pruned to eliminate duplicates Z: 17 6.492 1.569 0.442 0.324 0.812 0.375 CB 1.072 14 residues pruned to eliminate duplicates Z: 20 28.435 2.055 0.733 0.917 1.000 0.895 CA 1.292 20 residues pruned to eliminate duplicates Z: 9 12.248 1.772 0.346 0.905 1.000 1.000 CA 1.293 9 residues pruned to eliminate duplicates Z: 6 4.051 1.620 0.599 0.341 0.800 0.400 CB 1.039 Z: 14 16.900 1.662 1.129 0.920 0.923 0.769 CB 1.011 14 residues pruned to eliminate duplicates Z: 18 10.556 1.750 0.483 0.387 0.824 0.529 CB 1.350 19 residues pruned to eliminate duplicates Z: 12 11.924 1.741 0.817 0.917 0.909 0.455 CB 0.883 12 residues pruned to eliminate duplicates Z: 13 20.388 2.001 0.991 0.871 0.917 0.667 CA 1.176 13 residues pruned to eliminate duplicates Z: 13 6.411 1.708 0.422 0.321 0.750 0.500 CB 1.238 7 residues pruned to eliminate duplicates Z: 8 5.842 1.400 0.527 0.904 1.000 0.714 CB 0.736 Z: 7 2.842 1.555 0.572 0.130 0.667 0.167 CB 1.130 6 1.156 1.231 -0.060 0.294 0.600 0.400 N 0.937 ? Z: 11 13.054 1.931 0.073 0.915 1.000 0.900 CB 1.408 11 residues pruned to eliminate duplicates Z: 7 5.216 1.407 0.309 0.836 0.833 0.667 CB 1.038 Z: 7 3.209 1.640 0.920 0.457 0.667 0.500 CB 0.652 Z: 13 15.442 1.641 0.729 0.880 1.000 0.417 CB 1.139 13 residues pruned to eliminate duplicates Z: 6 4.194 1.566 0.816 0.411 0.800 0.600 CB 0.905 Z: 15 23.648 1.947 0.712 0.847 1.000 0.714 CA 1.408 15 residues pruned to eliminate duplicates Z: 7 5.011 1.505 0.057 0.786 1.000 0.667 CA 1.000 7 residues pruned to eliminate duplicates Z: 14 19.676 1.816 0.960 0.866 0.923 0.846 CB 1.217 14 residues pruned to eliminate duplicates 6 1.308 1.166 0.684 0.297 0.800 0.400 CB 0.468 ? Z: 12 9.453 1.508 0.228 0.875 1.000 0.909 CB 1.119 12 residues pruned to eliminate duplicates Z: 22 37.080 2.086 1.118 0.913 0.952 0.857 CA 1.361 22 residues pruned to eliminate duplicates Z: 23 23.511 1.932 0.833 0.691 0.909 0.727 CA 1.307 22 residues pruned to eliminate duplicates 6 1.644 1.443 0.320 0.455 0.400 0.400 CB 1.010 ? Z: 13 15.942 1.633 0.717 0.919 1.000 0.833 CB 1.156 13 residues pruned to eliminate duplicates Z: 7 7.479 1.590 0.352 0.890 0.833 0.833 CA 1.226 7 residues pruned to eliminate duplicates Z: 11 4.539 1.574 0.302 0.261 0.800 0.400 CB 1.150 11 residues pruned to eliminate duplicates Z: 11 10.009 1.594 0.492 0.839 0.900 0.700 CA 1.104 11 residues pruned to eliminate duplicates Z: 16 13.882 1.843 0.721 0.872 0.800 0.533 CB 1.030 16 residues pruned to eliminate duplicates Z: 6 3.228 1.227 0.771 0.835 1.000 1.000 CB 0.498 Z: 10 14.922 1.713 0.962 0.745 1.000 0.667 CB 1.188 10 residues pruned to eliminate duplicates Z: 7 7.372 1.570 0.914 0.536 0.833 0.667 CB 1.160 Z: 18 9.151 1.645 0.438 0.317 0.882 0.529 CB 1.302 15 residues pruned to eliminate duplicates Z: 12 20.242 2.016 0.875 0.834 0.909 0.909 CA 1.332 12 residues pruned to eliminate duplicates Z: 7 3.537 1.272 0.052 0.762 0.833 0.333 O 1.026 Z: 11 9.973 1.701 0.490 0.483 1.000 0.700 CB 1.266 11 residues pruned to eliminate duplicates Z: 11 6.276 1.513 0.678 0.392 0.800 0.500 CB 1.095 11 residues pruned to eliminate duplicates Z: 8 3.662 1.387 0.122 0.410 1.000 1.000 CA 0.977 Z: 10 9.458 1.846 0.216 0.553 1.000 0.444 CA 1.333 8 residues pruned to eliminate duplicates Z: 14 21.485 1.563 1.084 0.851 1.000 0.538 O 1.354 15 residues pruned to eliminate duplicates Z: 10 7.470 1.618 0.209 0.582 1.000 0.778 CB 1.177 Z: 16 13.969 1.601 0.722 0.913 1.000 0.800 CA 0.926 12 residues pruned to eliminate duplicates Z: 19 7.819 1.552 0.432 0.405 0.833 0.556 CB 1.100 11 residues pruned to eliminate duplicates Z: 6 2.776 1.496 0.513 0.352 0.600 0.400 CB 1.072 Z: 18 27.814 1.858 0.702 0.920 1.000 0.882 CA 1.502 18 residues pruned to eliminate duplicates Z: 8 7.365 1.566 0.545 0.711 0.857 0.571 O 1.108 8 residues pruned to eliminate duplicates Z: 14 18.992 1.920 0.444 0.916 1.000 0.846 CB 1.342 14 residues pruned to eliminate duplicates Z: 48 26.937 1.889 0.731 0.519 0.936 0.702 CB 1.260 57 residues pruned to eliminate duplicates Z: 14 18.199 1.694 0.810 0.860 1.000 0.846 CB 1.211 14 residues pruned to eliminate duplicates Z: 17 24.659 1.833 0.743 0.901 1.000 1.000 CB 1.377 17 residues pruned to eliminate duplicates Z: 20 20.392 1.842 1.004 0.655 1.000 0.526 CB 1.097 19 residues pruned to eliminate duplicates Z: 14 20.377 1.870 0.650 0.812 1.000 0.692 CA 1.395 14 residues pruned to eliminate duplicates Z: 9 10.523 1.451 0.744 0.862 1.000 0.875 CA 1.079 10 residues pruned to eliminate duplicates Z: 26 23.429 1.860 0.726 0.665 0.920 0.720 CB 1.362 26 residues pruned to eliminate duplicates 9 1.600 1.341 0.359 0.494 0.875 0.500 CB 0.357 ? Z: 25 13.989 1.890 0.520 0.432 0.875 0.625 CB 1.219 30 residues pruned to eliminate duplicates Z: 7 11.784 2.075 0.323 0.733 1.000 1.000 CA 1.422 7 residues pruned to eliminate duplicates Z: 9 3.422 1.748 0.288 0.469 0.750 0.500 CB 0.739 9 residues pruned to eliminate duplicates Z: 9 9.046 1.482 0.589 0.874 1.000 0.875 CA 0.988 9 residues pruned to eliminate duplicates Z: 6 2.749 1.261 0.074 0.454 1.000 0.600 N 0.951 Z: 7 3.542 1.617 0.566 0.408 0.667 0.500 CB 0.943 Z: 7 3.555 1.409 0.664 0.429 0.667 0.500 N 1.000 Z: 6 2.105 1.410 0.251 0.298 0.800 0.800 O 0.836 Z: 6 12.810 1.789 1.220 0.825 1.000 0.800 CB 1.089 6 residues pruned to eliminate duplicates Z: 15 27.651 2.012 0.815 0.902 1.000 0.714 CA 1.443 16 residues pruned to eliminate duplicates Z: 10 5.041 1.392 0.573 0.494 0.778 0.778 CB 0.993 10 residues pruned to eliminate duplicates Z: 9 4.588 1.522 0.228 0.559 0.875 0.500 CB 0.935 9 residues pruned to eliminate duplicates Z: 12 2.838 1.391 0.022 0.297 0.727 0.273 CB 1.038 Z: 24 22.438 1.899 0.656 0.683 0.957 0.652 CA 1.315 24 residues pruned to eliminate duplicates Z: 7 5.692 1.845 0.240 0.842 1.000 1.000 CB 0.757 7 residues pruned to eliminate duplicates 6 1.318 1.454 -0.117 0.458 0.800 0.600 CB 0.599 ? 6 1.610 1.223 0.151 0.388 0.800 0.400 CA 0.720 ? Z: 15 15.962 1.661 0.595 0.872 1.000 0.714 CB 1.174 14 residues pruned to eliminate duplicates Z: 17 11.180 1.735 0.521 0.385 0.938 0.438 O 1.277 17 residues pruned to eliminate duplicates Z: 6 6.253 1.498 0.303 0.842 1.000 0.400 C 1.067 Z: 8 7.405 1.578 0.326 0.773 0.857 0.714 CB 1.226 8 residues pruned to eliminate duplicates Z: 8 9.662 1.569 0.450 0.891 1.000 0.857 CB 1.154 8 residues pruned to eliminate duplicates Z: 15 26.193 2.011 0.882 0.903 1.000 0.571 CA 1.319 15 residues pruned to eliminate duplicates Z: 6 4.098 1.536 0.291 0.885 1.000 1.000 CB 0.667 Z: 16 14.991 1.644 0.516 0.895 1.000 0.733 CA 1.114 16 residues pruned to eliminate duplicates Z: 11 16.819 1.861 0.826 0.684 1.000 0.800 CA 1.321 11 residues pruned to eliminate duplicates Z: 16 11.570 1.731 0.803 0.494 0.733 0.467 CB 1.314 16 residues pruned to eliminate duplicates Z: 6 3.329 1.475 0.061 0.416 0.800 0.600 O 1.298 6 residues pruned to eliminate duplicates Z: 25 38.196 1.957 1.155 0.929 1.000 0.708 CA 1.294 25 residues pruned to eliminate duplicates Z: 6 4.463 1.346 0.812 0.322 1.000 0.600 N 0.995 Z: 20 7.093 1.683 0.601 0.202 0.789 0.474 CB 1.090 20 residues pruned to eliminate duplicates Z: 13 21.453 2.028 0.794 0.869 0.917 0.750 CB 1.357 13 residues pruned to eliminate duplicates Z: 11 8.276 1.678 0.474 0.627 1.000 0.700 CB 0.939 11 residues pruned to eliminate duplicates Z: 10 3.468 1.566 0.253 0.197 0.778 0.556 CA 1.087 Z: 6 2.976 1.465 0.298 0.315 0.800 0.800 N 1.074 Z: 9 4.212 1.460 0.226 0.455 1.000 0.750 CB 0.872 Z: 7 5.469 1.529 0.263 0.779 0.833 0.833 CA 1.085 7 residues pruned to eliminate duplicates Z: 13 9.706 1.835 0.397 0.368 0.917 0.583 CB 1.373 13 residues pruned to eliminate duplicates Z: 13 15.679 1.586 0.777 0.866 1.000 0.833 CB 1.175 13 residues pruned to eliminate duplicates Z: 17 16.325 1.630 0.841 0.891 1.000 0.750 CA 0.978 17 residues pruned to eliminate duplicates Z: 12 8.565 1.491 0.212 0.858 1.000 0.818 CB 1.051 Z: 13 14.931 1.588 0.600 0.914 1.000 0.500 CA 1.200 13 residues pruned to eliminate duplicates Z: 7 7.979 1.529 0.973 0.753 0.833 0.500 CB 1.034 7 residues pruned to eliminate duplicates Z: 31 22.641 1.899 0.575 0.552 0.933 0.667 CB 1.408 31 residues pruned to eliminate duplicates Z: 6 3.350 1.496 0.311 0.431 0.800 0.400 N 1.026 6 residues pruned to eliminate duplicates Z: 17 13.133 1.584 0.837 0.740 1.000 0.625 CB 0.910 14 residues pruned to eliminate duplicates Z: 21 14.384 1.723 0.455 0.620 0.950 0.550 CB 1.206 21 residues pruned to eliminate duplicates Z: 11 11.572 1.750 0.481 0.856 1.000 1.000 CB 1.042 11 residues pruned to eliminate duplicates Z: 8 4.864 1.621 0.540 0.469 1.000 0.571 CB 0.760 8 residues pruned to eliminate duplicates Z: 25 42.461 1.925 1.329 0.940 1.000 0.583 CA 1.343 25 residues pruned to eliminate duplicates Z: 6 5.455 1.402 0.593 0.541 1.000 0.600 O 1.049 Z: 14 17.176 1.603 0.991 0.902 1.000 0.615 CA 1.064 14 residues pruned to eliminate duplicates Z: 18 8.839 1.628 0.527 0.346 0.765 0.471 O 1.333 18 residues pruned to eliminate duplicates 6 1.136 1.058 0.558 0.462 0.800 0.400 CB 0.401 ? Z: 14 8.549 1.808 0.548 0.443 0.769 0.538 CA 1.169 14 residues pruned to eliminate duplicates Z: 8 2.954 1.538 0.347 0.214 0.714 0.714 CA 1.057 Z: 14 7.641 1.756 0.189 0.423 0.846 0.692 CB 1.300 14 residues pruned to eliminate duplicates Z: 20 16.194 1.744 0.408 0.719 0.947 0.842 CB 1.310 28 residues pruned to eliminate duplicates Z: 8 6.479 1.473 0.394 0.828 1.000 0.571 CA 0.899 7 residues pruned to eliminate duplicates Z: 11 9.356 1.502 0.492 0.843 0.900 0.500 CB 1.092 11 residues pruned to eliminate duplicates Z: 7 2.232 1.368 0.183 0.337 0.833 0.667 CB 0.807 Z: 19 18.291 1.682 0.627 0.916 1.000 0.833 CB 1.112 19 residues pruned to eliminate duplicates Z: 19 15.274 1.652 0.530 0.744 1.000 0.556 CA 1.145 17 residues pruned to eliminate duplicates Z: 15 12.849 1.650 0.935 0.881 1.000 0.286 CA 0.779 15 residues pruned to eliminate duplicates Z: 12 19.297 1.987 0.694 0.890 1.000 0.727 CA 1.243 12 residues pruned to eliminate duplicates Z: 13 6.249 1.862 0.269 0.511 0.750 0.417 CB 1.007 13 residues pruned to eliminate duplicates Z: 10 4.622 1.355 0.577 0.446 0.778 0.444 N 0.980 Z: 6 2.479 1.374 0.009 0.339 0.800 0.400 N 1.192 Z: 10 6.608 1.513 0.238 0.820 0.778 0.556 CB 1.145 11 residues pruned to eliminate duplicates Z: 18 25.431 1.839 1.180 0.799 0.882 0.647 CB 1.342 18 residues pruned to eliminate duplicates Z: 11 12.467 1.903 0.268 0.641 1.000 0.800 CB 1.432 12 residues pruned to eliminate duplicates Z: 17 36.064 1.893 1.215 0.953 1.000 0.938 CB 1.480 16 residues pruned to eliminate duplicates Z: 19 19.371 1.723 0.583 0.921 1.000 0.833 CB 1.178 25 residues pruned to eliminate duplicates Z: 21 30.357 2.035 0.914 0.921 0.950 0.850 CA 1.291 21 residues pruned to eliminate duplicates Z: 9 13.561 1.954 0.485 0.722 1.000 0.625 CB 1.353 9 residues pruned to eliminate duplicates Z: 8 8.708 1.638 0.426 0.680 1.000 0.857 CB 1.195 Z: 11 11.290 1.487 0.534 0.838 1.000 0.700 CB 1.169 11 residues pruned to eliminate duplicates Z: 7 4.844 1.718 0.305 0.721 1.000 0.833 CB 0.723 7 residues pruned to eliminate duplicates Z: 13 17.057 1.581 0.991 0.858 1.000 0.500 CB 1.152 13 residues pruned to eliminate duplicates Z: 6 3.912 1.525 0.351 0.497 0.800 0.400 CB 1.065 Z: 14 6.367 1.573 0.589 0.349 0.769 0.462 CA 1.082 Z: 22 15.390 1.811 0.356 0.541 0.952 0.667 CB 1.379 32 residues pruned to eliminate duplicates Z: 54 32.796 1.843 0.794 0.610 0.943 0.660 CB 1.300 56 residues pruned to eliminate duplicates Z: 8 3.271 1.722 0.338 0.157 0.714 0.429 CB 1.143 8 residues pruned to eliminate duplicates Z: 12 15.436 1.917 0.570 0.546 0.909 0.636 CA 1.626 12 residues pruned to eliminate duplicates 6 1.844 1.869 0.816 0.404 1.000 0.600 CB 0.269 ? Z: 12 3.450 1.638 0.272 0.225 0.636 0.273 CB 1.082 12 residues pruned to eliminate duplicates Z: 9 7.988 1.785 0.406 0.562 0.875 0.875 CB 1.211 9 residues pruned to eliminate duplicates Z: 14 26.572 1.999 1.069 0.937 1.000 0.769 CA 1.240 14 residues pruned to eliminate duplicates Z: 31 25.522 1.933 0.827 0.598 0.967 0.600 CB 1.243 31 residues pruned to eliminate duplicates Z: 13 21.237 1.910 0.792 0.894 1.000 0.333 CA 1.285 13 residues pruned to eliminate duplicates Z: 8 7.573 1.443 0.357 0.828 1.000 0.857 CA 1.101 8 residues pruned to eliminate duplicates Z: 6 2.417 1.400 0.522 0.301 0.800 0.200 CB 0.792 655 residues left after pruning, divided into chains as follows: A: 13 B: 8 C: 62 D: 20 E: 20 F: 12 G: 24 H: 7 I: 32 J: 24 K: 6 L: 37 M: 21 N: 48 O: 17 P: 19 Q: 41 R: 23 S: 13 T: 6 U: 17 V: 19 W: 7 X: 23 Y: 14 Z: 19 Z: 11 Z: 11 Z: 49 Z: 32 CC for partial structure against native data = 32.19 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.447, Connect. = 0.685 for dens.mod. cycle 1 = 0.300, Contrast = 0.520, Connect. = 0.712 for dens.mod. cycle 2 = 0.300, Contrast = 0.628, Connect. = 0.747 for dens.mod. cycle 3 = 0.300, Contrast = 0.641, Connect. = 0.750 for dens.mod. cycle 4 = 0.300, Contrast = 0.653, Connect. = 0.753 for dens.mod. cycle 5 = 0.300, Contrast = 0.657, Connect. = 0.755 for dens.mod. cycle 6 = 0.300, Contrast = 0.662, Connect. = 0.757 for dens.mod. cycle 7 = 0.300, Contrast = 0.664, Connect. = 0.759 for dens.mod. cycle 8 = 0.300, Contrast = 0.666, Connect. = 0.760 for dens.mod. cycle 9 = 0.300, Contrast = 0.667, Connect. = 0.761 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3053 peaks > 0.5 sigma used to seed fragment search Space for about 1084 unique residues taking solvent into account 788 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 24 37.291 2.131 0.798 0.941 1.000 0.913 CA 1.408 B: 14 28.536 2.132 0.796 0.927 1.000 0.846 CA 1.448 C: 15 20.657 2.057 0.357 0.870 1.000 0.786 CA 1.444 D: 23 34.153 2.157 0.640 0.928 1.000 0.909 CA 1.441 23 residues pruned to eliminate duplicates E: 25 47.229 2.128 1.057 0.946 1.000 0.833 CA 1.523 24 residues pruned to eliminate duplicates F: 24 36.207 2.177 0.645 0.941 1.000 0.957 CA 1.463 24 residues pruned to eliminate duplicates G: 13 20.016 1.884 0.508 0.920 1.000 0.917 CA 1.433 H: 25 51.061 2.175 1.172 0.932 1.000 0.833 CA 1.540 26 residues pruned to eliminate duplicates I: 11 10.199 1.784 0.482 0.349 1.000 0.800 CB 1.437 J: 13 23.646 2.144 0.893 0.897 0.917 0.917 CA 1.314 13 residues pruned to eliminate duplicates K: 20 11.686 1.858 0.429 0.362 0.947 0.632 CB 1.236 L: 16 18.367 1.795 0.614 0.796 0.933 0.800 CB 1.354 M: 14 22.655 2.067 0.762 0.923 0.923 0.769 CA 1.314 14 residues pruned to eliminate duplicates N: 14 16.032 1.946 0.256 0.875 1.000 0.923 CA 1.322 O: 16 18.719 1.944 0.644 0.742 0.867 0.600 CB 1.404 P: 9 9.715 1.807 0.788 0.558 0.875 0.500 CB 1.148 Q: 10 3.216 1.901 0.008 0.421 0.778 0.556 CB 0.780 R: 13 23.586 1.988 0.782 0.889 1.000 0.583 CB 1.384 S: 15 24.590 1.960 0.871 0.901 1.000 0.714 CB 1.279 14 residues pruned to eliminate duplicates T: 16 20.905 2.055 0.487 0.891 1.000 0.867 CA 1.270 16 residues pruned to eliminate duplicates U: 14 21.492 1.922 0.744 0.827 0.923 0.769 CB 1.452 V: 19 27.683 1.904 0.895 0.907 1.000 0.667 CB 1.285 W: 14 23.809 2.007 0.660 0.859 1.000 0.615 CA 1.459 13 residues pruned to eliminate duplicates X: 14 19.432 2.030 0.322 0.943 1.000 0.923 CA 1.391 Y: 14 10.950 1.939 0.477 0.275 0.923 0.615 CB 1.484 10 residues pruned to eliminate duplicates Z: 15 22.073 1.868 0.634 0.867 1.000 0.643 CA 1.414 15 residues pruned to eliminate duplicates Z: 21 21.159 1.858 0.602 0.858 0.950 0.700 CB 1.233 Z: 12 11.062 1.988 0.224 0.627 0.818 0.455 CA 1.487 Z: 15 31.096 2.064 0.844 0.933 1.000 0.571 CA 1.524 15 residues pruned to eliminate duplicates Z: 16 18.529 1.884 0.589 0.872 0.867 0.733 CA 1.344 14 residues pruned to eliminate duplicates Z: 13 25.162 2.194 0.533 0.931 1.000 0.917 CB 1.509 13 residues pruned to eliminate duplicates Z: 15 19.643 2.006 0.500 0.882 1.000 0.857 CA 1.262 15 residues pruned to eliminate duplicates Z: 15 19.173 1.868 0.492 0.800 1.000 0.857 CA 1.414 15 residues pruned to eliminate duplicates Z: 16 25.280 1.969 0.512 0.921 1.000 0.600 CB 1.543 Z: 16 19.674 1.730 0.608 0.884 0.933 0.733 CB 1.413 14 residues pruned to eliminate duplicates Z: 21 23.006 1.862 0.674 0.867 1.000 0.900 CA 1.207 21 residues pruned to eliminate duplicates Z: 19 26.613 1.882 0.700 0.913 1.000 0.833 CB 1.387 19 residues pruned to eliminate duplicates Z: 24 50.314 2.166 1.143 0.941 1.000 0.870 CB 1.568 24 residues pruned to eliminate duplicates Z: 18 24.136 1.941 0.565 0.927 1.000 0.824 CB 1.351 18 residues pruned to eliminate duplicates Z: 15 26.571 1.986 0.657 0.929 1.000 0.786 CB 1.510 15 residues pruned to eliminate duplicates Z: 24 37.725 2.160 0.654 0.938 1.000 0.957 CA 1.532 24 residues pruned to eliminate duplicates Z: 13 15.772 1.819 0.568 0.864 1.000 0.750 CA 1.170 13 residues pruned to eliminate duplicates Z: 12 25.030 2.048 0.790 0.853 1.000 0.818 CB 1.521 15 residues pruned to eliminate duplicates Z: 25 34.763 2.105 0.645 0.933 1.000 1.000 CA 1.430 25 residues pruned to eliminate duplicates Z: 16 24.653 1.946 0.640 0.917 1.000 0.533 CB 1.408 16 residues pruned to eliminate duplicates Z: 15 22.253 1.997 0.681 0.873 0.929 0.714 CB 1.389 14 residues pruned to eliminate duplicates Z: 12 27.203 2.168 0.779 0.932 1.000 0.727 CB 1.485 11 residues pruned to eliminate duplicates Z: 14 23.319 1.872 0.594 0.909 1.000 0.846 CA 1.537 14 residues pruned to eliminate duplicates Z: 35 14.048 1.904 0.453 0.340 0.912 0.471 CB 1.137 23 residues pruned to eliminate duplicates Z: 18 31.086 2.261 0.676 0.939 1.000 0.941 CA 1.383 18 residues pruned to eliminate duplicates Z: 20 21.745 1.770 0.460 0.915 1.000 0.684 CA 1.364 Z: 17 27.238 2.069 1.162 0.923 0.938 0.500 CB 1.141 19 residues pruned to eliminate duplicates Z: 15 27.054 2.060 0.704 0.933 1.000 0.643 CA 1.438 15 residues pruned to eliminate duplicates Z: 15 24.661 2.037 0.430 0.916 1.000 0.929 CB 1.599 15 residues pruned to eliminate duplicates Z: 16 27.009 1.927 0.927 0.911 1.000 0.667 CB 1.331 15 residues pruned to eliminate duplicates Z: 9 8.080 1.678 0.338 0.668 0.875 0.250 CB 1.245 9 residues pruned to eliminate duplicates Z: 16 20.687 2.079 0.426 0.898 1.000 0.800 CA 1.289 16 residues pruned to eliminate duplicates Z: 9 11.393 1.717 0.721 0.827 1.000 0.750 CB 1.027 Z: 7 7.783 1.956 0.641 0.556 0.833 0.500 CB 1.125 7 residues pruned to eliminate duplicates Z: 13 30.351 2.178 1.022 0.944 1.000 1.000 CB 1.378 15 residues pruned to eliminate duplicates Z: 24 53.746 2.234 1.217 0.960 1.000 0.826 CB 1.550 24 residues pruned to eliminate duplicates Z: 20 22.157 1.958 0.571 0.848 1.000 0.737 CA 1.226 18 residues pruned to eliminate duplicates Z: 14 20.949 2.044 0.563 0.758 1.000 0.615 CA 1.446 14 residues pruned to eliminate duplicates Z: 20 41.607 2.151 1.234 0.930 0.947 0.684 CA 1.466 20 residues pruned to eliminate duplicates Z: 14 11.554 1.844 0.615 0.845 0.923 0.846 CB 0.867 Z: 12 19.006 2.071 0.401 0.911 1.000 1.000 CB 1.400 12 residues pruned to eliminate duplicates Z: 14 27.603 2.075 1.069 0.917 1.000 0.462 CB 1.259 18 residues pruned to eliminate duplicates Z: 15 13.675 1.961 0.083 0.869 0.857 0.786 CA 1.467 15 residues pruned to eliminate duplicates Z: 16 23.445 1.992 0.344 0.905 1.000 0.867 CA 1.609 16 residues pruned to eliminate duplicates Z: 15 13.797 1.815 0.630 0.878 0.857 0.571 CB 1.055 Z: 10 2.573 1.619 0.307 0.165 0.667 0.444 CB 0.914 7 residues pruned to eliminate duplicates Z: 19 10.743 1.847 0.349 0.381 0.889 0.444 CA 1.298 Z: 9 7.977 1.932 0.157 0.486 0.875 0.375 CB 1.463 10 residues pruned to eliminate duplicates Z: 10 12.772 1.858 0.368 0.689 0.889 0.667 CB 1.585 Z: 16 22.762 2.146 0.392 0.907 1.000 0.933 CB 1.398 16 residues pruned to eliminate duplicates Z: 13 7.027 1.836 0.252 0.413 0.833 0.667 CB 1.160 4 residues pruned to eliminate duplicates Z: 16 20.603 1.899 0.764 0.741 1.000 0.533 CB 1.279 16 residues pruned to eliminate duplicates Z: 9 7.929 1.713 0.287 0.744 0.875 0.625 CB 1.168 9 residues pruned to eliminate duplicates Z: 6 7.773 1.817 0.521 0.675 0.800 0.800 CB 1.337 Z: 25 38.400 2.069 0.986 0.925 0.958 0.792 CB 1.396 25 residues pruned to eliminate duplicates Z: 12 31.433 2.141 0.986 0.939 1.000 0.909 CA 1.549 14 residues pruned to eliminate duplicates Z: 19 12.041 1.795 0.401 0.431 0.889 0.556 CB 1.364 11 residues pruned to eliminate duplicates Z: 14 20.624 1.831 0.809 0.881 1.000 0.769 CB 1.251 15 residues pruned to eliminate duplicates Z: 18 23.125 1.905 0.634 0.922 1.000 0.824 CB 1.268 18 residues pruned to eliminate duplicates Z: 13 20.461 2.017 0.433 0.903 1.000 0.833 CA 1.457 13 residues pruned to eliminate duplicates Z: 12 18.378 2.023 0.332 0.918 0.909 0.818 CA 1.595 12 residues pruned to eliminate duplicates Z: 15 20.245 2.025 0.622 0.877 0.857 0.500 CB 1.395 15 residues pruned to eliminate duplicates Z: 12 5.172 1.932 -0.159 0.646 0.727 0.455 CB 1.151 Z: 13 16.950 1.877 0.796 0.850 0.833 0.750 CA 1.290 13 residues pruned to eliminate duplicates Z: 20 22.736 1.746 0.669 0.865 1.000 0.526 CB 1.311 20 residues pruned to eliminate duplicates Z: 7 10.367 1.977 0.718 0.861 0.833 0.833 CB 1.098 7 residues pruned to eliminate duplicates Z: 13 23.345 1.923 0.761 0.878 1.000 0.583 CB 1.443 13 residues pruned to eliminate duplicates Z: 24 43.044 2.157 1.069 0.923 0.957 0.565 CB 1.477 24 residues pruned to eliminate duplicates Z: 14 18.090 1.836 0.487 0.894 0.846 0.846 CA 1.558 14 residues pruned to eliminate duplicates Z: 7 9.288 1.827 0.291 0.836 1.000 0.833 CB 1.203 6 residues pruned to eliminate duplicates Z: 24 44.224 2.150 1.043 0.937 1.000 0.913 CA 1.461 24 residues pruned to eliminate duplicates Z: 12 11.448 1.559 0.835 0.842 0.909 0.455 CA 0.989 Z: 14 27.595 2.049 0.900 0.921 1.000 0.462 CA 1.384 18 residues pruned to eliminate duplicates Z: 13 10.888 1.761 0.746 0.898 0.917 0.667 CB 0.797 13 residues pruned to eliminate duplicates Z: 20 22.541 1.738 0.681 0.896 0.947 0.684 CB 1.338 20 residues pruned to eliminate duplicates Z: 15 21.147 1.892 0.567 0.898 1.000 0.857 CB 1.363 15 residues pruned to eliminate duplicates Z: 24 34.333 2.117 0.586 0.938 1.000 0.957 CA 1.483 24 residues pruned to eliminate duplicates Z: 10 20.252 1.887 0.845 0.859 1.000 0.667 CA 1.427 10 residues pruned to eliminate duplicates Z: 12 18.351 2.093 0.538 0.912 0.909 0.909 CA 1.339 12 residues pruned to eliminate duplicates Z: 14 15.452 1.846 0.407 0.851 0.923 0.846 CB 1.323 14 residues pruned to eliminate duplicates Z: 8 7.934 1.647 0.309 0.833 1.000 0.714 CA 1.044 8 residues pruned to eliminate duplicates Z: 10 11.280 1.927 0.335 0.533 1.000 0.778 CA 1.415 Z: 9 4.750 1.654 0.430 0.585 0.625 0.500 CB 1.046 9 residues pruned to eliminate duplicates Z: 25 13.639 1.678 0.723 0.470 0.917 0.583 CB 1.083 14 residues pruned to eliminate duplicates Z: 15 24.049 1.900 0.774 0.874 1.000 0.786 CA 1.388 14 residues pruned to eliminate duplicates Z: 15 20.423 1.943 0.340 0.910 1.000 0.643 CB 1.486 15 residues pruned to eliminate duplicates Z: 13 18.692 1.853 0.510 0.883 1.000 1.000 CA 1.394 13 residues pruned to eliminate duplicates Z: 8 12.804 1.970 0.712 0.874 0.857 0.429 CB 1.218 7 residues pruned to eliminate duplicates Z: 8 13.987 1.952 0.598 0.726 1.000 0.857 CA 1.382 9 residues pruned to eliminate duplicates Z: 18 21.380 2.006 0.539 0.915 1.000 0.941 CA 1.188 18 residues pruned to eliminate duplicates Z: 11 20.048 2.013 0.530 0.932 1.000 1.000 CA 1.437 11 residues pruned to eliminate duplicates Z: 14 19.700 2.082 0.471 0.932 0.923 0.846 CA 1.350 14 residues pruned to eliminate duplicates Z: 16 27.991 1.957 0.814 0.896 0.933 0.600 CB 1.562 16 residues pruned to eliminate duplicates Z: 14 29.705 2.142 0.867 0.933 1.000 0.538 CA 1.437 14 residues pruned to eliminate duplicates Z: 11 30.716 2.185 0.840 0.928 1.000 0.700 CA 1.692 10 residues pruned to eliminate duplicates Z: 24 46.085 2.123 1.100 0.930 1.000 0.783 CA 1.507 24 residues pruned to eliminate duplicates Z: 14 12.408 1.839 0.752 0.846 0.923 0.769 CB 0.860 14 residues pruned to eliminate duplicates Z: 14 28.408 1.968 0.996 0.914 1.000 0.769 CA 1.419 14 residues pruned to eliminate duplicates Z: 8 14.371 1.762 0.704 0.906 1.000 0.857 CA 1.287 8 residues pruned to eliminate duplicates Z: 16 26.861 1.979 0.622 0.926 1.000 0.867 CB 1.516 16 residues pruned to eliminate duplicates Z: 16 22.783 2.035 0.603 0.892 1.000 0.733 CA 1.296 15 residues pruned to eliminate duplicates Z: 14 20.568 1.787 0.811 0.894 1.000 0.692 CA 1.265 14 residues pruned to eliminate duplicates Z: 17 36.320 2.036 1.152 0.946 1.000 0.938 CB 1.434 19 residues pruned to eliminate duplicates Z: 10 17.991 1.917 0.919 0.822 0.889 0.778 CB 1.387 10 residues pruned to eliminate duplicates Z: 24 15.474 1.774 0.461 0.454 0.957 0.522 CB 1.364 18 residues pruned to eliminate duplicates Z: 6 8.168 1.804 0.553 0.833 1.000 0.800 CB 0.978 6 residues pruned to eliminate duplicates Z: 19 26.709 1.887 0.920 0.900 0.944 0.833 CB 1.313 18 residues pruned to eliminate duplicates Z: 16 22.734 1.886 0.602 0.931 1.000 0.933 CA 1.357 16 residues pruned to eliminate duplicates Z: 19 26.490 1.926 0.939 0.871 0.944 0.889 CB 1.291 19 residues pruned to eliminate duplicates Z: 6 7.328 1.668 0.607 0.664 1.000 0.600 CA 1.051 Z: 18 22.294 1.691 0.796 0.911 0.941 0.882 CA 1.340 Z: 35 27.614 1.949 0.778 0.732 0.971 0.529 CB 1.143 17 residues pruned to eliminate duplicates Z: 7 8.742 1.657 0.228 0.885 1.000 0.667 CB 1.266 Z: 16 25.796 1.896 1.086 0.864 0.933 0.800 CA 1.323 15 residues pruned to eliminate duplicates Z: 11 7.842 1.868 0.584 0.418 0.700 0.600 CB 1.304 11 residues pruned to eliminate duplicates Z: 7 7.237 2.000 0.247 0.515 0.833 0.500 CA 1.400 7 residues pruned to eliminate duplicates Z: 7 15.138 1.925 0.959 0.764 1.000 0.833 N 1.296 9 residues pruned to eliminate duplicates Z: 17 21.141 1.849 0.802 0.796 0.938 0.750 CB 1.306 17 residues pruned to eliminate duplicates Z: 14 13.017 1.796 0.566 0.849 0.923 0.769 CB 1.031 14 residues pruned to eliminate duplicates Z: 17 23.742 1.678 0.782 0.925 1.000 0.875 CB 1.392 17 residues pruned to eliminate duplicates Z: 7 11.675 1.917 0.804 0.814 0.833 0.833 CB 1.259 7 residues pruned to eliminate duplicates Z: 15 23.245 1.959 0.854 0.890 0.929 0.714 CB 1.326 15 residues pruned to eliminate duplicates Z: 18 26.208 1.731 0.800 0.932 1.000 0.941 CA 1.424 18 residues pruned to eliminate duplicates Z: 14 25.216 1.901 1.024 0.912 0.923 0.769 CB 1.396 14 residues pruned to eliminate duplicates Z: 13 24.786 2.040 0.727 0.886 1.000 0.833 CA 1.465 13 residues pruned to eliminate duplicates Z: 23 24.414 2.034 0.420 0.916 0.955 0.955 CA 1.334 23 residues pruned to eliminate duplicates Z: 23 25.356 2.065 0.686 0.684 0.955 0.773 CA 1.373 26 residues pruned to eliminate duplicates 7 1.762 1.543 0.008 0.248 0.667 0.500 N 0.927 ? Z: 18 19.163 1.973 0.398 0.890 1.000 0.765 CB 1.212 16 residues pruned to eliminate duplicates Z: 6 4.399 1.582 0.348 0.584 0.800 0.800 CA 1.064 Z: 14 27.462 1.992 0.841 0.912 1.000 0.615 CB 1.471 14 residues pruned to eliminate duplicates Z: 12 21.223 1.975 0.645 0.869 1.000 0.909 CB 1.438 12 residues pruned to eliminate duplicates Z: 17 24.549 1.981 0.938 0.909 0.938 0.688 CB 1.210 17 residues pruned to eliminate duplicates Z: 13 18.167 1.882 0.522 0.915 1.000 0.917 CA 1.294 13 residues pruned to eliminate duplicates Z: 20 19.613 1.991 0.706 0.835 0.947 0.737 CB 1.048 19 residues pruned to eliminate duplicates Z: 15 7.959 1.924 0.463 0.476 0.786 0.286 CB 0.985 18 residues pruned to eliminate duplicates Z: 15 16.260 1.927 0.703 0.768 0.857 0.500 CB 1.219 15 residues pruned to eliminate duplicates Z: 55 25.104 1.899 0.690 0.606 0.907 0.574 CB 1.061 38 residues pruned to eliminate duplicates Z: 16 21.329 1.905 0.800 0.904 0.933 0.867 CB 1.225 16 residues pruned to eliminate duplicates Z: 19 28.079 1.887 0.905 0.892 0.944 0.667 CB 1.401 19 residues pruned to eliminate duplicates Z: 6 3.542 1.552 0.393 0.295 0.800 0.400 CB 1.151 6 residues pruned to eliminate duplicates Z: 7 6.071 1.917 0.387 0.442 0.833 0.667 CB 1.188 6 residues pruned to eliminate duplicates Z: 13 12.713 1.878 0.707 0.859 0.917 0.750 CB 0.919 13 residues pruned to eliminate duplicates Z: 14 15.608 2.022 0.111 0.876 1.000 0.769 CA 1.401 14 residues pruned to eliminate duplicates Z: 14 21.722 1.844 0.807 0.919 1.000 0.692 CB 1.274 13 residues pruned to eliminate duplicates Z: 14 32.587 2.138 1.093 0.932 1.000 0.846 CB 1.410 13 residues pruned to eliminate duplicates Z: 10 6.050 1.719 0.480 0.421 0.889 0.778 CB 0.968 10 residues pruned to eliminate duplicates Z: 9 7.136 1.418 0.806 0.866 0.875 0.875 CB 0.825 9 residues pruned to eliminate duplicates Z: 17 15.380 1.830 0.373 0.878 0.938 0.875 CA 1.185 15 residues pruned to eliminate duplicates Z: 8 8.598 1.712 0.087 0.867 1.000 0.714 CA 1.277 8 residues pruned to eliminate duplicates Z: 11 2.819 1.427 0.170 0.268 0.600 0.400 N 1.158 Z: 15 6.601 1.644 0.253 0.311 0.857 0.429 CA 1.233 15 residues pruned to eliminate duplicates Z: 8 8.368 1.803 0.228 0.644 0.857 0.714 CB 1.456 8 residues pruned to eliminate duplicates Z: 24 55.009 2.210 1.373 0.950 1.000 0.826 CB 1.508 24 residues pruned to eliminate duplicates Z: 18 24.963 1.955 0.478 0.899 1.000 0.824 CB 1.498 18 residues pruned to eliminate duplicates Z: 13 29.083 2.056 0.984 0.884 1.000 0.583 CA 1.486 14 residues pruned to eliminate duplicates Z: 6 4.773 1.700 0.442 0.465 0.800 0.800 CB 1.128 Z: 15 15.192 1.783 0.395 0.812 1.000 0.714 CB 1.244 15 residues pruned to eliminate duplicates Z: 16 22.357 1.896 0.448 0.914 1.000 0.867 CA 1.487 16 residues pruned to eliminate duplicates Z: 12 11.865 1.580 0.464 0.698 1.000 0.545 CB 1.291 Z: 6 5.133 1.543 1.056 0.555 0.600 0.400 O 1.143 Z: 16 19.433 1.951 0.731 0.751 0.867 0.600 CB 1.370 16 residues pruned to eliminate duplicates Z: 6 7.128 1.796 0.126 0.766 1.000 1.000 CB 1.245 Z: 20 23.662 1.745 0.652 0.895 1.000 0.684 CA 1.350 20 residues pruned to eliminate duplicates Z: 7 7.688 1.542 0.627 0.715 0.833 0.833 CB 1.236 Z: 24 11.931 1.769 0.425 0.347 0.870 0.435 CA 1.339 19 residues pruned to eliminate duplicates Z: 10 10.084 1.739 0.637 0.432 0.889 0.667 CB 1.425 Z: 9 8.827 1.857 0.044 0.758 1.000 0.875 CB 1.279 8 residues pruned to eliminate duplicates Z: 27 19.111 1.819 0.656 0.504 0.962 0.577 CA 1.289 27 residues pruned to eliminate duplicates Z: 9 6.343 1.599 0.185 0.796 0.875 0.750 CA 1.043 9 residues pruned to eliminate duplicates Z: 15 14.253 1.848 0.206 0.835 0.929 0.786 CB 1.378 15 residues pruned to eliminate duplicates Z: 13 25.524 2.020 0.940 0.900 0.917 0.333 CB 1.465 13 residues pruned to eliminate duplicates Z: 16 21.428 1.963 0.461 0.871 0.933 0.800 CB 1.508 16 residues pruned to eliminate duplicates Z: 11 13.848 1.579 1.092 0.823 1.000 0.800 CA 1.002 11 residues pruned to eliminate duplicates Z: 12 16.964 1.918 0.631 0.892 0.909 0.545 CB 1.292 12 residues pruned to eliminate duplicates Z: 24 43.681 2.132 1.065 0.931 1.000 0.783 CA 1.445 24 residues pruned to eliminate duplicates Z: 11 7.173 1.827 0.587 0.432 0.700 0.600 CA 1.199 Z: 15 26.704 1.995 0.826 0.919 1.000 0.714 CA 1.380 15 residues pruned to eliminate duplicates Z: 10 3.625 1.528 0.120 0.443 0.889 0.556 CB 0.842 Z: 12 21.363 1.885 0.594 0.897 1.000 0.727 CA 1.534 12 residues pruned to eliminate duplicates Z: 17 27.856 2.088 0.772 0.809 0.938 0.812 CA 1.534 17 residues pruned to eliminate duplicates Z: 8 13.408 1.732 0.753 0.725 1.000 0.571 CB 1.362 Z: 6 3.139 1.556 0.341 0.298 0.800 0.400 CB 1.053 Z: 18 32.080 1.985 1.029 0.929 0.941 0.765 CB 1.436 18 residues pruned to eliminate duplicates Z: 10 10.327 1.555 0.545 0.767 1.000 0.333 CA 1.130 10 residues pruned to eliminate duplicates Z: 24 40.357 2.134 0.954 0.928 1.000 0.913 CA 1.413 24 residues pruned to eliminate duplicates Z: 7 6.202 1.690 0.374 0.876 1.000 0.833 CB 0.792 Z: 15 24.095 2.112 0.675 0.870 0.929 0.786 CA 1.431 15 residues pruned to eliminate duplicates Z: 16 12.750 1.878 0.452 0.450 0.933 0.733 CB 1.361 Z: 23 11.911 1.749 0.693 0.472 0.864 0.455 CB 1.022 21 residues pruned to eliminate duplicates Z: 9 10.264 1.595 0.578 0.857 0.875 0.500 CB 1.213 9 residues pruned to eliminate duplicates Z: 14 14.324 1.629 0.671 0.865 0.923 0.692 CA 1.159 14 residues pruned to eliminate duplicates Z: 7 4.949 1.483 0.556 0.486 0.833 0.500 CB 1.066 Z: 14 18.087 1.842 0.587 0.874 0.923 0.923 CB 1.353 14 residues pruned to eliminate duplicates Z: 7 7.462 1.643 0.476 0.701 1.000 0.833 CA 1.046 Z: 6 4.916 1.635 0.170 0.764 0.800 0.800 CB 1.136 6 residues pruned to eliminate duplicates Z: 8 6.574 1.711 0.020 0.681 1.000 1.000 CB 1.205 6 residues pruned to eliminate duplicates Z: 8 2.787 1.469 0.518 0.220 0.714 0.143 O 0.919 Z: 15 28.444 1.999 0.895 0.934 1.000 0.714 CB 1.399 15 residues pruned to eliminate duplicates Z: 39 25.515 1.879 0.863 0.610 0.974 0.737 CB 1.094 40 residues pruned to eliminate duplicates 7 1.595 1.644 0.021 0.083 0.500 0.333 CB 1.329 ? Z: 53 22.743 1.900 0.463 0.517 0.885 0.654 CB 1.261 32 residues pruned to eliminate duplicates Z: 7 5.065 1.673 0.083 0.761 0.833 0.500 CB 1.086 6 residues pruned to eliminate duplicates Z: 9 7.325 1.791 0.574 0.586 1.000 0.500 CB 0.846 Z: 16 16.572 1.863 0.561 0.770 0.933 0.733 CB 1.241 16 residues pruned to eliminate duplicates Z: 10 13.015 1.706 0.807 0.884 0.889 0.889 CA 1.145 11 residues pruned to eliminate duplicates Z: 6 2.830 1.365 0.578 0.389 0.600 0.600 CA 1.102 5 residues pruned to eliminate duplicates Z: 9 3.656 1.486 0.592 0.223 0.750 0.375 CA 1.008 Z: 6 5.639 1.691 0.471 0.687 0.800 0.800 CA 1.067 6 residues pruned to eliminate duplicates Z: 11 18.186 1.838 0.671 0.861 1.000 0.800 CA 1.375 11 residues pruned to eliminate duplicates Z: 9 3.041 1.619 0.458 0.297 0.750 0.500 CB 0.762 Z: 8 6.027 1.673 0.574 0.475 0.714 0.571 CB 1.243 8 residues pruned to eliminate duplicates Z: 10 8.858 1.769 0.372 0.903 0.889 0.889 CA 0.976 10 residues pruned to eliminate duplicates Z: 12 20.504 1.915 0.896 0.904 0.909 0.636 CB 1.335 12 residues pruned to eliminate duplicates Z: 12 27.668 2.060 1.116 0.900 1.000 0.545 CB 1.368 12 residues pruned to eliminate duplicates Z: 14 29.901 2.082 1.034 0.899 0.923 0.308 CA 1.517 14 residues pruned to eliminate duplicates Z: 20 8.306 1.808 0.205 0.456 0.947 0.579 CB 0.966 19 residues pruned to eliminate duplicates Z: 12 17.213 1.831 0.798 0.898 1.000 0.818 CB 1.128 12 residues pruned to eliminate duplicates Z: 16 16.057 1.790 0.419 0.860 0.933 0.933 CB 1.286 16 residues pruned to eliminate duplicates Z: 16 14.318 1.899 0.271 0.571 1.000 0.733 CA 1.430 16 residues pruned to eliminate duplicates Z: 8 9.166 1.671 0.150 0.899 1.000 1.000 CA 1.288 8 residues pruned to eliminate duplicates Z: 19 13.098 1.799 0.307 0.763 0.889 0.556 CB 1.170 19 residues pruned to eliminate duplicates Z: 16 23.964 2.025 0.799 0.880 0.933 0.533 CA 1.319 16 residues pruned to eliminate duplicates Z: 8 2.427 1.340 0.327 0.353 0.714 0.429 CB 0.847 8 residues pruned to eliminate duplicates Z: 17 24.494 2.073 0.740 0.707 0.875 0.625 CB 1.608 17 residues pruned to eliminate duplicates Z: 11 6.487 1.916 0.325 0.377 0.700 0.300 CA 1.317 6 residues pruned to eliminate duplicates Z: 17 13.360 1.748 0.361 0.875 1.000 0.750 CB 1.021 17 residues pruned to eliminate duplicates Z: 6 5.049 1.638 0.377 0.772 1.000 0.800 CB 0.787 Z: 9 7.663 1.698 0.198 0.605 1.000 0.750 CB 1.205 7 residues pruned to eliminate duplicates Z: 20 21.077 1.741 0.538 0.886 1.000 0.737 CB 1.303 20 residues pruned to eliminate duplicates Z: 6 4.051 1.689 0.360 0.632 0.800 0.400 CB 0.871 6 residues pruned to eliminate duplicates Z: 13 17.915 1.929 0.485 0.877 1.000 0.917 CA 1.312 13 residues pruned to eliminate duplicates Z: 14 24.630 1.888 1.130 0.910 0.923 0.769 CB 1.306 14 residues pruned to eliminate duplicates Z: 24 27.699 2.068 0.386 0.951 1.000 1.000 CA 1.388 24 residues pruned to eliminate duplicates Z: 10 4.587 1.556 0.278 0.294 0.889 0.556 CB 1.089 10 residues pruned to eliminate duplicates Z: 21 13.473 1.931 0.562 0.325 0.850 0.500 CB 1.424 21 residues pruned to eliminate duplicates Z: 6 3.005 1.313 0.465 0.310 1.000 0.400 N 0.863 Z: 16 13.379 1.772 0.330 0.862 1.000 0.733 CA 1.076 16 residues pruned to eliminate duplicates Z: 20 22.090 1.665 0.746 0.907 1.000 0.895 CA 1.240 19 residues pruned to eliminate duplicates Z: 6 6.452 1.710 -0.004 0.863 1.000 1.000 CA 1.243 6 residues pruned to eliminate duplicates Z: 9 8.083 1.669 0.335 0.731 0.875 0.875 CB 1.190 11 residues pruned to eliminate duplicates Z: 12 16.192 1.801 0.813 0.795 0.909 0.727 CB 1.270 12 residues pruned to eliminate duplicates Z: 18 25.075 2.052 0.721 0.899 1.000 0.941 CB 1.231 18 residues pruned to eliminate duplicates Z: 13 22.071 2.011 0.682 0.822 1.000 0.667 CB 1.424 13 residues pruned to eliminate duplicates Z: 24 51.875 2.178 1.289 0.951 1.000 0.522 CB 1.496 24 residues pruned to eliminate duplicates Z: 22 11.611 1.750 0.743 0.377 0.762 0.524 CB 1.243 21 residues pruned to eliminate duplicates Z: 8 8.089 1.637 0.287 0.804 1.000 0.714 CA 1.113 8 residues pruned to eliminate duplicates Z: 18 25.084 1.742 0.893 0.925 1.000 0.765 CA 1.295 18 residues pruned to eliminate duplicates Z: 7 4.887 1.701 0.597 0.374 0.833 0.500 CB 1.008 7 residues pruned to eliminate duplicates Z: 8 3.284 1.447 0.326 0.208 0.714 0.429 N 1.280 Z: 11 12.363 1.919 0.253 0.699 1.000 0.800 CB 1.356 12 residues pruned to eliminate duplicates Z: 14 11.456 1.862 0.409 0.411 0.923 0.462 CA 1.440 14 residues pruned to eliminate duplicates Z: 15 24.119 2.086 0.485 0.909 1.000 0.643 CA 1.478 15 residues pruned to eliminate duplicates Z: 19 32.254 1.892 1.161 0.944 1.000 0.778 CB 1.287 19 residues pruned to eliminate duplicates Z: 6 3.137 1.669 0.407 0.545 0.800 0.400 CB 0.714 6 residues pruned to eliminate duplicates Z: 12 6.594 1.764 0.407 0.421 0.909 0.545 CB 0.957 12 residues pruned to eliminate duplicates Z: 14 16.750 2.043 0.453 0.887 0.923 0.538 CB 1.222 14 residues pruned to eliminate duplicates Z: 16 20.941 1.833 0.599 0.886 1.000 0.600 CA 1.332 16 residues pruned to eliminate duplicates Z: 20 20.626 2.001 0.428 0.850 1.000 0.789 CA 1.227 20 residues pruned to eliminate duplicates Z: 7 4.842 1.640 0.076 0.725 1.000 0.667 CB 0.914 7 residues pruned to eliminate duplicates Z: 7 2.538 1.500 0.163 0.399 0.833 0.333 CB 0.793 Z: 9 3.232 1.337 0.340 0.359 0.750 0.250 N 0.989 Z: 6 4.265 1.438 0.390 0.585 1.000 0.800 CB 0.880 Z: 14 5.606 1.643 0.718 0.274 0.615 0.231 CB 1.157 14 residues pruned to eliminate duplicates Z: 11 10.142 1.543 0.698 0.735 0.900 0.500 CB 1.101 10 residues pruned to eliminate duplicates Z: 6 3.221 1.492 0.591 0.306 0.800 0.600 CB 0.941 Z: 15 22.151 1.844 0.730 0.887 1.000 0.857 CB 1.337 15 residues pruned to eliminate duplicates Z: 8 9.946 1.710 0.634 0.693 1.000 0.714 CB 1.128 8 residues pruned to eliminate duplicates Z: 15 23.139 2.089 0.633 0.902 0.929 0.714 CA 1.393 15 residues pruned to eliminate duplicates Z: 8 8.099 1.716 0.428 0.738 0.857 0.857 CA 1.177 12 residues pruned to eliminate duplicates Z: 42 14.807 1.786 0.359 0.415 0.902 0.585 CB 1.154 46 residues pruned to eliminate duplicates Z: 6 4.497 1.553 0.402 0.749 0.800 0.600 CB 0.925 6 residues pruned to eliminate duplicates Z: 10 17.532 1.817 0.960 0.834 1.000 0.667 CB 1.230 Z: 14 22.289 1.705 0.929 0.860 1.000 0.769 CB 1.382 14 residues pruned to eliminate duplicates Z: 8 6.537 1.767 0.248 0.489 0.857 0.429 CB 1.321 6 residues pruned to eliminate duplicates Z: 7 8.731 1.767 0.427 0.779 1.000 0.833 CB 1.106 Z: 6 7.475 1.761 0.648 0.662 1.000 0.600 CB 0.991 6 residues pruned to eliminate duplicates Z: 14 6.950 1.886 0.633 0.156 0.692 0.308 CB 1.378 11 residues pruned to eliminate duplicates Z: 9 5.554 1.766 0.294 0.433 0.875 0.500 CA 1.054 9 residues pruned to eliminate duplicates Z: 23 28.369 2.036 0.724 0.728 0.909 0.909 CA 1.543 23 residues pruned to eliminate duplicates Z: 10 12.282 1.934 0.838 0.777 0.889 0.667 CB 1.015 10 residues pruned to eliminate duplicates Z: 14 18.178 1.831 0.776 0.864 0.923 0.846 CB 1.231 14 residues pruned to eliminate duplicates Z: 31 20.166 1.873 0.400 0.509 0.933 0.867 CB 1.491 30 residues pruned to eliminate duplicates Z: 10 10.846 1.628 0.486 0.848 1.000 0.667 CB 1.109 Z: 8 8.492 1.649 0.413 0.806 1.000 0.429 CB 1.054 9 residues pruned to eliminate duplicates Z: 7 4.702 1.646 0.365 0.563 0.833 0.833 CB 0.964 7 residues pruned to eliminate duplicates Z: 24 9.808 1.766 0.598 0.338 0.739 0.522 CB 1.169 39 residues pruned to eliminate duplicates Z: 35 23.627 1.794 0.566 0.738 0.941 0.735 CA 1.238 34 residues pruned to eliminate duplicates Z: 20 19.666 1.745 0.427 0.880 1.000 0.789 CB 1.312 20 residues pruned to eliminate duplicates Z: 19 12.424 1.827 0.254 0.448 0.944 0.556 CB 1.429 11 residues pruned to eliminate duplicates Z: 11 10.199 1.642 0.311 0.842 0.900 0.600 CA 1.241 11 residues pruned to eliminate duplicates Z: 15 5.179 1.742 0.145 0.484 0.786 0.429 CB 0.898 27 residues pruned to eliminate duplicates Z: 19 23.055 1.680 0.764 0.878 1.000 0.611 CB 1.330 19 residues pruned to eliminate duplicates Z: 13 14.841 1.687 0.689 0.848 1.000 0.917 CB 1.115 13 residues pruned to eliminate duplicates Z: 20 24.899 1.667 0.835 0.905 1.000 0.684 CB 1.329 19 residues pruned to eliminate duplicates Z: 17 24.066 1.747 0.767 0.921 1.000 0.875 CA 1.371 17 residues pruned to eliminate duplicates Z: 32 23.015 1.939 0.722 0.513 0.871 0.645 CB 1.403 32 residues pruned to eliminate duplicates Z: 14 26.387 1.924 1.055 0.911 1.000 0.615 CB 1.312 17 residues pruned to eliminate duplicates Z: 13 10.178 1.750 -0.012 0.721 1.000 0.667 N 1.391 13 residues pruned to eliminate duplicates Z: 21 11.689 1.787 0.543 0.476 0.750 0.500 CB 1.294 18 residues pruned to eliminate duplicates Z: 53 28.419 1.952 0.492 0.512 0.942 0.692 CB 1.420 53 residues pruned to eliminate duplicates Z: 16 20.822 2.096 0.667 0.877 0.933 0.733 CB 1.197 16 residues pruned to eliminate duplicates Z: 20 17.950 1.747 0.862 0.844 0.789 0.526 CB 1.193 20 residues pruned to eliminate duplicates Z: 13 4.338 1.478 0.404 0.532 0.750 0.500 CB 0.780 13 residues pruned to eliminate duplicates Z: 21 16.414 1.862 0.659 0.634 0.850 0.550 CB 1.233 29 residues pruned to eliminate duplicates Z: 16 12.361 1.890 0.531 0.356 0.867 0.733 CB 1.488 16 residues pruned to eliminate duplicates Z: 8 9.045 1.745 0.281 0.574 1.000 0.714 N 1.424 Z: 7 5.351 1.719 0.271 0.404 0.833 0.667 CB 1.327 Z: 8 13.527 1.986 0.577 0.798 1.000 0.714 CB 1.258 8 residues pruned to eliminate duplicates Z: 18 20.065 2.031 0.452 0.896 1.000 0.941 CB 1.182 18 residues pruned to eliminate duplicates Z: 8 11.160 1.591 0.997 0.844 1.000 0.571 CB 0.987 9 residues pruned to eliminate duplicates Z: 16 13.777 1.767 0.193 0.893 1.000 0.933 CB 1.211 16 residues pruned to eliminate duplicates Z: 18 8.036 1.701 0.344 0.306 0.882 0.529 CB 1.198 18 residues pruned to eliminate duplicates Z: 13 19.362 1.761 0.872 0.879 1.000 0.750 CB 1.230 13 residues pruned to eliminate duplicates Z: 16 19.318 1.930 0.551 0.798 0.933 0.867 CB 1.375 24 residues pruned to eliminate duplicates Z: 25 21.547 1.977 0.596 0.724 0.917 0.750 CB 1.242 25 residues pruned to eliminate duplicates Z: 8 3.129 1.543 0.607 0.257 0.571 0.429 CB 1.102 Z: 9 11.181 1.947 0.389 0.680 1.000 0.875 CA 1.240 9 residues pruned to eliminate duplicates Z: 9 6.544 1.434 0.717 0.468 0.875 0.625 N 1.109 Z: 10 7.975 1.653 0.271 0.913 1.000 0.778 CA 0.896 10 residues pruned to eliminate duplicates Z: 10 10.064 1.614 0.594 0.806 0.889 0.667 CB 1.123 10 residues pruned to eliminate duplicates Z: 7 4.865 1.513 0.263 0.682 0.833 0.667 CB 1.055 7 residues pruned to eliminate duplicates Z: 17 15.646 1.784 0.496 0.812 0.938 0.750 CB 1.192 17 residues pruned to eliminate duplicates Z: 13 13.127 1.944 0.433 0.866 0.833 0.750 CB 1.194 13 residues pruned to eliminate duplicates Z: 7 3.389 1.328 -0.044 0.506 1.000 0.333 O 1.083 Z: 17 15.854 1.762 0.627 0.886 0.938 0.688 CB 1.063 16 residues pruned to eliminate duplicates Z: 17 8.514 1.664 0.361 0.566 0.812 0.562 CB 1.085 17 residues pruned to eliminate duplicates Z: 25 21.314 1.934 0.494 0.729 0.958 0.750 CA 1.278 25 residues pruned to eliminate duplicates Z: 11 8.861 1.844 0.438 0.519 0.800 0.600 CA 1.296 11 residues pruned to eliminate duplicates Z: 8 4.121 1.052 0.531 0.661 1.000 0.429 O 0.833 4 residues pruned to eliminate duplicates Z: 25 44.646 2.089 1.252 0.931 0.958 0.583 CB 1.412 25 residues pruned to eliminate duplicates 6 1.309 1.264 -0.066 0.260 0.800 0.200 CB 0.815 ? Z: 9 7.626 1.836 0.241 0.501 0.875 0.750 CB 1.351 9 residues pruned to eliminate duplicates Z: 6 4.815 1.701 0.416 0.554 0.800 0.800 CA 1.060 Z: 14 16.512 1.573 0.931 0.752 0.923 0.538 CB 1.305 12 residues pruned to eliminate duplicates Z: 14 9.284 1.692 0.345 0.481 0.846 0.692 CA 1.362 14 residues pruned to eliminate duplicates Z: 16 15.091 1.760 0.598 0.886 1.000 0.800 CB 0.999 16 residues pruned to eliminate duplicates Z: 20 16.807 1.668 0.360 0.901 0.947 0.895 CB 1.280 20 residues pruned to eliminate duplicates Z: 11 9.837 1.771 0.322 0.678 0.900 0.600 CB 1.253 6 residues pruned to eliminate duplicates Z: 10 10.456 1.536 0.503 0.775 0.889 0.778 CB 1.332 10 residues pruned to eliminate duplicates Z: 12 11.420 1.883 0.527 0.725 0.818 0.636 CB 1.195 12 residues pruned to eliminate duplicates Z: 33 19.264 1.901 0.592 0.488 0.875 0.562 CB 1.302 33 residues pruned to eliminate duplicates Z: 18 30.758 1.983 0.938 0.913 1.000 0.882 CB 1.374 18 residues pruned to eliminate duplicates Z: 6 3.002 1.502 0.521 0.534 0.800 0.600 CB 0.710 Z: 6 7.456 1.653 0.304 0.881 1.000 1.000 CB 1.120 6 residues pruned to eliminate duplicates Z: 17 24.963 2.012 0.676 0.756 1.000 0.750 CB 1.473 17 residues pruned to eliminate duplicates Z: 14 3.879 1.564 0.158 0.216 0.769 0.462 CB 1.079 14 residues pruned to eliminate duplicates Z: 14 14.833 1.778 0.600 0.901 1.000 0.923 CB 1.032 14 residues pruned to eliminate duplicates Z: 15 23.246 2.013 0.470 0.926 1.000 0.714 CA 1.472 15 residues pruned to eliminate duplicates Z: 7 4.183 1.314 0.349 0.720 0.833 0.667 CA 0.948 Z: 6 5.132 1.550 0.179 0.670 1.000 0.800 CB 1.073 Z: 16 9.892 1.812 0.355 0.376 0.933 0.800 CB 1.271 15 residues pruned to eliminate duplicates Z: 9 7.970 1.846 0.341 0.440 0.875 0.750 CB 1.384 9 residues pruned to eliminate duplicates Z: 28 25.831 1.945 0.710 0.549 0.963 0.741 CB 1.479 28 residues pruned to eliminate duplicates Z: 8 8.837 1.676 0.189 0.902 1.000 1.000 CA 1.195 8 residues pruned to eliminate duplicates Z: 25 24.115 1.944 0.747 0.737 1.000 0.500 CB 1.171 25 residues pruned to eliminate duplicates Z: 13 7.154 1.699 0.294 0.452 0.833 0.417 CB 1.183 13 residues pruned to eliminate duplicates Z: 9 9.267 1.614 0.449 0.801 1.000 0.625 CA 1.076 9 residues pruned to eliminate duplicates Z: 7 3.845 1.333 0.281 0.447 0.833 0.667 C 1.165 Z: 7 5.487 1.421 0.333 0.709 0.833 0.500 CA 1.174 7 residues pruned to eliminate duplicates Z: 16 17.659 1.721 0.372 0.926 1.000 0.800 CA 1.354 16 residues pruned to eliminate duplicates Z: 7 7.889 2.050 0.311 0.430 1.000 0.833 CA 1.289 7 residues pruned to eliminate duplicates 7 1.839 1.468 0.379 0.275 0.833 0.500 CB 0.574 ? Z: 18 18.179 1.666 0.431 0.884 1.000 0.706 CA 1.337 18 residues pruned to eliminate duplicates Z: 10 3.114 1.565 0.270 0.293 0.778 0.556 CB 0.847 Z: 6 6.917 1.766 0.480 0.792 0.800 0.800 CB 1.145 6 residues pruned to eliminate duplicates Z: 19 22.403 1.917 1.097 0.873 1.000 0.667 CB 0.957 19 residues pruned to eliminate duplicates Z: 10 8.780 1.938 0.576 0.647 0.667 0.556 CB 1.252 10 residues pruned to eliminate duplicates Z: 19 23.919 1.972 0.907 0.713 0.944 0.722 CB 1.308 20 residues pruned to eliminate duplicates Z: 24 54.936 2.192 1.383 0.940 1.000 0.609 CB 1.524 24 residues pruned to eliminate duplicates Z: 9 4.737 1.707 0.379 0.373 0.875 0.625 CB 0.931 9 residues pruned to eliminate duplicates Z: 18 20.855 2.001 0.609 0.712 0.941 0.882 CB 1.378 18 residues pruned to eliminate duplicates Z: 18 27.610 2.069 0.807 0.906 1.000 0.882 CB 1.274 18 residues pruned to eliminate duplicates Z: 7 9.028 1.729 0.372 0.641 1.000 0.833 CB 1.362 7 residues pruned to eliminate duplicates Z: 7 5.831 1.593 0.826 0.519 1.000 0.667 CA 0.803 Z: 17 12.252 1.645 0.709 0.515 0.938 0.688 CB 1.145 17 residues pruned to eliminate duplicates Z: 7 2.376 1.228 0.512 0.481 0.833 0.667 N 0.639 Z: 22 16.576 1.983 0.170 0.591 0.952 0.762 CB 1.500 28 residues pruned to eliminate duplicates Z: 9 5.359 1.596 0.782 0.321 0.750 0.500 CB 1.082 9 residues pruned to eliminate duplicates Z: 6 6.663 1.708 0.222 0.656 1.000 0.800 CB 1.235 Z: 8 8.030 1.698 0.033 0.866 1.000 0.857 CB 1.267 8 residues pruned to eliminate duplicates Z: 21 10.405 1.794 0.457 0.350 0.800 0.350 CB 1.309 21 residues pruned to eliminate duplicates Z: 7 5.323 1.685 0.561 0.517 0.833 0.667 CB 0.975 6 1.772 1.435 -0.034 0.511 1.000 0.600 CB 0.566 ? Z: 6 2.048 1.397 -0.145 0.525 0.800 0.400 CB 0.934 Z: 17 16.194 1.774 0.615 0.871 1.000 0.562 CB 1.031 17 residues pruned to eliminate duplicates Z: 12 6.481 1.716 0.199 0.516 0.818 0.636 CB 1.142 13 residues pruned to eliminate duplicates Z: 6 9.945 1.580 0.947 0.818 1.000 0.800 CB 1.097 6 residues pruned to eliminate duplicates Z: 20 15.082 1.983 0.414 0.365 0.947 0.684 CB 1.506 20 residues pruned to eliminate duplicates Z: 7 5.220 1.430 0.226 0.901 0.833 0.833 CA 1.041 7 residues pruned to eliminate duplicates Z: 41 26.854 1.949 0.539 0.520 0.925 0.675 CB 1.500 50 residues pruned to eliminate duplicates Z: 12 7.651 1.462 0.357 0.743 0.818 0.636 CA 1.143 6 residues pruned to eliminate duplicates Z: 11 13.718 1.644 0.679 0.803 0.900 0.700 CA 1.340 11 residues pruned to eliminate duplicates Z: 9 10.957 1.587 1.231 0.848 0.750 0.625 CA 1.082 9 residues pruned to eliminate duplicates Z: 20 19.466 1.695 0.546 0.886 0.895 0.789 CB 1.374 20 residues pruned to eliminate duplicates Z: 7 4.937 1.614 0.636 0.424 0.667 0.500 N 1.238 Z: 10 14.715 1.657 1.117 0.835 0.889 0.778 CA 1.178 10 residues pruned to eliminate duplicates Z: 17 13.134 1.769 0.467 0.873 0.875 0.688 CB 1.053 17 residues pruned to eliminate duplicates Z: 16 10.886 1.767 0.413 0.359 0.933 0.533 CB 1.404 Z: 19 23.463 1.875 0.644 0.890 0.944 0.889 CB 1.366 19 residues pruned to eliminate duplicates 6 1.645 1.397 0.492 0.514 0.600 0.400 CB 0.580 ? Z: 7 3.017 1.277 1.002 0.684 0.833 0.833 O 0.488 Z: 18 18.723 1.722 0.621 0.846 0.941 0.882 CB 1.284 18 residues pruned to eliminate duplicates Z: 56 25.931 1.907 0.635 0.580 0.855 0.564 CB 1.216 56 residues pruned to eliminate duplicates Z: 13 3.742 1.510 0.129 0.322 0.917 0.417 CB 0.840 13 residues pruned to eliminate duplicates Z: 10 5.623 1.686 0.315 0.261 0.778 0.333 N 1.428 10 residues pruned to eliminate duplicates Z: 7 9.683 1.558 0.826 0.808 1.000 0.833 N 1.063 Z: 22 20.737 1.952 0.711 0.637 0.952 0.524 CB 1.251 17 residues pruned to eliminate duplicates Z: 27 12.784 1.727 0.448 0.426 0.923 0.577 CB 1.173 27 residues pruned to eliminate duplicates Z: 15 10.897 1.922 0.508 0.341 0.857 0.500 CB 1.395 15 residues pruned to eliminate duplicates Z: 27 25.551 1.940 0.680 0.587 1.000 0.846 CA 1.415 27 residues pruned to eliminate duplicates Z: 13 14.814 1.713 0.556 0.882 0.917 0.917 CA 1.266 13 residues pruned to eliminate duplicates Z: 14 11.791 1.904 0.560 0.380 0.923 0.769 CA 1.355 14 residues pruned to eliminate duplicates Z: 26 11.537 1.786 0.397 0.425 0.960 0.400 CB 1.041 28 residues pruned to eliminate duplicates Z: 10 6.094 1.654 0.495 0.315 0.778 0.667 CB 1.296 Z: 6 3.597 1.362 0.329 0.490 1.000 0.800 N 0.898 Z: 13 12.285 1.928 0.336 0.425 1.000 0.750 CA 1.488 13 residues pruned to eliminate duplicates Z: 12 11.280 1.713 0.602 0.754 0.909 0.818 CA 1.088 12 residues pruned to eliminate duplicates Z: 8 7.038 1.640 0.063 0.860 1.000 0.857 CA 1.122 8 residues pruned to eliminate duplicates Z: 6 3.074 1.735 -0.030 0.485 1.000 0.800 CB 0.829 Using tripeptides from previous cycle as seeds Z: 8 20.276 2.080 0.832 0.895 0.857 0.857 CB 1.683 8 residues pruned to eliminate duplicates Z: 11 18.054 2.014 0.559 0.817 1.000 0.900 CA 1.381 11 residues pruned to eliminate duplicates Z: 12 18.379 2.001 0.573 0.864 0.909 0.818 CA 1.421 12 residues pruned to eliminate duplicates Z: 13 12.147 1.842 0.291 0.690 0.917 0.750 CA 1.351 13 residues pruned to eliminate duplicates Z: 8 13.136 2.004 0.542 0.760 0.857 0.857 CA 1.488 8 residues pruned to eliminate duplicates Z: 13 16.424 1.933 0.864 0.801 0.917 0.750 CB 1.104 13 residues pruned to eliminate duplicates Z: 13 23.909 1.947 1.135 0.842 0.833 0.750 CB 1.485 13 residues pruned to eliminate duplicates Z: 10 29.637 2.050 1.145 0.932 1.000 0.556 CB 1.569 12 residues pruned to eliminate duplicates Z: 14 23.180 1.930 0.891 0.865 0.923 0.769 CB 1.398 14 residues pruned to eliminate duplicates Z: 14 24.856 1.864 1.092 0.884 1.000 0.538 CB 1.277 11 residues pruned to eliminate duplicates Z: 14 26.542 1.909 1.007 0.913 1.000 0.615 CB 1.360 14 residues pruned to eliminate duplicates Z: 6 6.229 1.652 0.673 0.692 1.000 0.600 CB 0.846 6 residues pruned to eliminate duplicates Z: 6 4.108 1.702 0.357 0.773 1.000 0.600 CB 0.625 6 residues pruned to eliminate duplicates Z: 6 6.716 1.691 0.841 0.826 1.000 0.800 CB 0.728 5 residues pruned to eliminate duplicates Z: 8 5.032 1.563 0.266 0.719 0.857 0.429 CB 0.921 7 residues pruned to eliminate duplicates Z: 9 4.983 1.595 0.126 0.485 0.875 0.625 CB 1.138 9 residues pruned to eliminate duplicates Z: 42 27.578 1.958 0.679 0.535 0.927 0.537 CB 1.366 42 residues pruned to eliminate duplicates Z: 60 25.996 1.885 0.532 0.457 0.864 0.593 CB 1.418 58 residues pruned to eliminate duplicates Z: 6 10.589 2.114 0.459 0.442 1.000 1.000 CA 1.629 6 residues pruned to eliminate duplicates Z: 45 24.326 1.892 0.593 0.459 0.909 0.636 CB 1.396 45 residues pruned to eliminate duplicates Z: 37 16.916 1.841 0.605 0.383 0.889 0.556 CB 1.215 37 residues pruned to eliminate duplicates Z: 32 11.831 1.867 0.469 0.290 0.806 0.677 CB 1.216 32 residues pruned to eliminate duplicates Z: 27 11.266 1.861 0.384 0.297 0.846 0.615 CB 1.272 27 residues pruned to eliminate duplicates Z: 41 27.153 1.951 0.650 0.500 0.900 0.650 CB 1.482 41 residues pruned to eliminate duplicates Z: 22 9.545 1.879 0.274 0.285 0.952 0.619 CB 1.164 22 residues pruned to eliminate duplicates Z: 16 11.298 1.993 0.534 0.324 0.800 0.467 CB 1.448 16 residues pruned to eliminate duplicates Z: 15 7.348 1.672 0.337 0.322 0.929 0.571 CB 1.150 15 residues pruned to eliminate duplicates Z: 22 12.899 1.928 0.444 0.269 0.952 0.619 CA 1.381 22 residues pruned to eliminate duplicates Z: 26 11.790 1.833 0.460 0.262 1.000 0.680 CB 1.156 26 residues pruned to eliminate duplicates Z: 11 2.552 1.538 0.123 0.183 0.900 0.600 CB 0.760 11 residues pruned to eliminate duplicates Z: 44 21.808 1.919 0.574 0.421 0.907 0.535 CB 1.318 51 residues pruned to eliminate duplicates Z: 44 21.115 1.904 0.577 0.428 0.884 0.465 CB 1.308 44 residues pruned to eliminate duplicates Z: 10 2.340 1.825 0.238 0.287 0.778 0.444 CB 0.564 10 residues pruned to eliminate duplicates Z: 37 13.321 1.871 0.334 0.362 0.861 0.528 CB 1.199 37 residues pruned to eliminate duplicates 6 1.908 1.330 0.340 0.410 0.800 0.400 CB 0.658 ? Z: 6 9.977 1.862 0.534 0.664 1.000 0.800 CB 1.342 6 residues pruned to eliminate duplicates Z: 20 18.320 1.985 0.563 0.430 1.000 0.789 CB 1.456 20 residues pruned to eliminate duplicates Z: 19 16.296 1.966 0.359 0.450 1.000 0.611 CB 1.513 19 residues pruned to eliminate duplicates Z: 7 6.034 1.613 0.455 0.491 1.000 0.667 N 1.060 7 residues pruned to eliminate duplicates Z: 30 25.354 1.932 0.690 0.554 0.931 0.828 CB 1.469 27 residues pruned to eliminate duplicates Z: 8 2.747 1.406 -0.091 0.560 0.857 0.857 CA 0.894 8 residues pruned to eliminate duplicates Z: 14 13.065 1.879 0.411 0.434 1.000 0.538 CA 1.462 14 residues pruned to eliminate duplicates Z: 6 3.094 1.617 0.294 0.280 1.000 0.800 CA 0.848 6 residues pruned to eliminate duplicates Z: 19 14.178 1.990 0.416 0.428 0.889 0.667 CB 1.438 19 residues pruned to eliminate duplicates Z: 29 24.592 1.956 0.540 0.559 1.000 0.821 CA 1.458 29 residues pruned to eliminate duplicates Z: 31 22.996 1.908 0.510 0.541 0.967 0.700 CB 1.448 31 residues pruned to eliminate duplicates Z: 31 23.478 1.913 0.609 0.528 0.933 0.633 CA 1.452 31 residues pruned to eliminate duplicates Z: 29 23.750 1.955 0.564 0.579 0.964 0.714 CB 1.411 29 residues pruned to eliminate duplicates Z: 19 15.465 2.015 0.605 0.323 0.889 0.611 CB 1.540 19 residues pruned to eliminate duplicates Z: 30 25.733 1.941 0.652 0.571 1.000 0.690 CB 1.391 30 residues pruned to eliminate duplicates Z: 14 29.449 2.073 0.874 0.924 1.000 0.692 CA 1.477 14 residues pruned to eliminate duplicates Z: 32 22.762 1.872 0.612 0.511 0.968 0.645 CA 1.385 32 residues pruned to eliminate duplicates Z: 29 25.042 1.909 0.755 0.573 0.929 0.571 CB 1.418 29 residues pruned to eliminate duplicates Z: 28 25.944 1.932 0.782 0.560 0.963 0.556 CB 1.420 29 residues pruned to eliminate duplicates Z: 16 27.317 1.919 1.004 0.862 1.000 0.533 CB 1.346 16 residues pruned to eliminate duplicates Z: 14 28.586 2.095 0.959 0.922 0.923 0.538 CB 1.472 14 residues pruned to eliminate duplicates Z: 29 22.273 1.868 0.804 0.508 0.893 0.536 CB 1.387 29 residues pruned to eliminate duplicates Z: 28 26.362 1.943 0.748 0.633 0.963 0.519 CB 1.370 29 residues pruned to eliminate duplicates Z: 21 22.191 1.912 0.718 0.855 1.000 0.800 CA 1.114 21 residues pruned to eliminate duplicates Z: 16 24.829 2.099 0.723 0.877 0.933 0.867 CB 1.380 16 residues pruned to eliminate duplicates Z: 16 26.486 2.085 0.877 0.921 1.000 0.933 CA 1.230 16 residues pruned to eliminate duplicates Z: 25 23.104 1.969 0.592 0.735 0.958 0.833 CA 1.271 25 residues pruned to eliminate duplicates Z: 32 18.168 1.854 0.437 0.665 0.935 0.710 CB 1.124 32 residues pruned to eliminate duplicates Z: 18 27.759 1.988 0.869 0.903 0.941 0.941 CA 1.372 18 residues pruned to eliminate duplicates Z: 26 19.869 1.977 0.484 0.711 0.920 0.720 CB 1.216 26 residues pruned to eliminate duplicates Z: 22 24.823 2.019 0.684 0.778 1.000 0.857 CA 1.247 22 residues pruned to eliminate duplicates Z: 15 23.488 2.104 0.801 0.847 0.929 0.929 CA 1.324 15 residues pruned to eliminate duplicates Z: 16 27.929 2.090 0.841 0.935 1.000 0.933 CA 1.306 16 residues pruned to eliminate duplicates Z: 17 27.709 2.116 0.901 0.877 0.938 0.875 CB 1.333 17 residues pruned to eliminate duplicates Z: 21 29.069 2.083 0.881 0.847 1.000 0.900 CB 1.232 21 residues pruned to eliminate duplicates Z: 20 28.640 2.000 0.988 0.870 1.000 0.737 CB 1.207 20 residues pruned to eliminate duplicates Z: 21 26.633 2.033 0.881 0.771 0.950 0.650 CB 1.289 21 residues pruned to eliminate duplicates Z: 25 25.591 1.972 0.801 0.735 0.958 0.792 CB 1.243 25 residues pruned to eliminate duplicates Z: 26 22.457 1.940 0.752 0.725 1.000 0.720 CB 1.079 26 residues pruned to eliminate duplicates Z: 19 29.535 2.038 1.155 0.838 0.944 0.667 CB 1.254 19 residues pruned to eliminate duplicates Z: 20 26.023 2.033 0.979 0.821 0.947 0.684 CB 1.186 20 residues pruned to eliminate duplicates Z: 20 23.843 1.961 0.932 0.690 0.895 0.737 CB 1.356 29 residues pruned to eliminate duplicates 6 1.940 1.482 0.259 0.487 0.800 0.600 CB 0.589 ? Z: 18 22.936 1.869 0.870 0.795 0.941 0.588 CA 1.306 18 residues pruned to eliminate duplicates Z: 18 22.727 1.940 0.847 0.688 1.000 0.529 CB 1.295 18 residues pruned to eliminate duplicates Z: 13 27.731 2.086 0.924 0.907 1.000 0.833 CB 1.417 13 residues pruned to eliminate duplicates Z: 17 22.737 2.030 0.931 0.694 1.000 0.562 CB 1.214 17 residues pruned to eliminate duplicates Z: 22 25.276 1.912 0.841 0.679 1.000 0.619 CB 1.330 20 residues pruned to eliminate duplicates Z: 15 29.048 2.021 0.819 0.908 1.000 0.857 CB 1.500 15 residues pruned to eliminate duplicates Z: 19 21.061 1.958 0.766 0.721 0.889 0.778 CB 1.323 19 residues pruned to eliminate duplicates Z: 23 20.292 1.888 0.664 0.638 0.909 0.545 CB 1.332 23 residues pruned to eliminate duplicates Z: 18 24.122 2.047 0.778 0.753 1.000 0.647 CB 1.283 18 residues pruned to eliminate duplicates Z: 17 20.955 2.061 0.724 0.637 1.000 0.625 CB 1.297 17 residues pruned to eliminate duplicates Z: 17 20.955 1.999 0.733 0.681 0.938 0.562 CB 1.366 17 residues pruned to eliminate duplicates Z: 19 22.646 2.015 0.697 0.734 1.000 0.722 CB 1.265 19 residues pruned to eliminate duplicates Z: 20 22.860 1.992 0.818 0.640 0.895 0.684 CB 1.421 20 residues pruned to eliminate duplicates Z: 20 22.858 1.919 0.777 0.694 0.947 0.842 CB 1.359 20 residues pruned to eliminate duplicates Z: 20 22.836 1.902 0.763 0.715 0.947 0.842 CB 1.357 20 residues pruned to eliminate duplicates Z: 9 4.208 1.684 0.357 0.258 0.875 0.625 CB 0.981 7 residues pruned to eliminate duplicates Z: 11 8.385 1.605 0.377 0.639 0.900 0.500 CA 1.170 11 residues pruned to eliminate duplicates Z: 11 10.603 1.972 0.208 0.600 0.900 0.500 CB 1.422 11 residues pruned to eliminate duplicates Z: 12 12.621 1.900 0.248 0.670 1.000 0.727 CB 1.371 12 residues pruned to eliminate duplicates Z: 11 10.867 1.950 0.478 0.557 0.800 0.600 CB 1.409 11 residues pruned to eliminate duplicates Z: 12 10.868 1.858 0.375 0.544 0.818 0.636 CB 1.502 12 residues pruned to eliminate duplicates Z: 11 10.545 1.940 0.292 0.557 0.900 0.700 CB 1.398 11 residues pruned to eliminate duplicates Z: 25 31.617 2.124 0.603 0.877 0.958 0.917 CA 1.436 25 residues pruned to eliminate duplicates Z: 25 32.597 2.116 0.689 0.899 0.958 0.958 CA 1.389 25 residues pruned to eliminate duplicates Z: 25 41.040 2.139 0.974 0.895 1.000 0.917 CB 1.422 25 residues pruned to eliminate duplicates Z: 26 33.626 2.087 0.665 0.873 0.960 0.920 CA 1.469 26 residues pruned to eliminate duplicates Z: 25 43.774 2.183 0.970 0.914 1.000 1.000 CB 1.469 25 residues pruned to eliminate duplicates Z: 23 43.893 2.233 0.960 0.949 1.000 0.955 CA 1.476 23 residues pruned to eliminate duplicates Z: 26 40.041 2.096 0.981 0.863 0.960 0.960 CA 1.473 26 residues pruned to eliminate duplicates Z: 26 45.546 2.130 1.150 0.884 0.960 0.800 CA 1.496 26 residues pruned to eliminate duplicates Z: 30 35.177 1.997 0.998 0.778 0.897 0.759 CB 1.429 30 residues pruned to eliminate duplicates Z: 37 50.283 2.065 1.163 0.857 0.944 0.722 CA 1.463 41 residues pruned to eliminate duplicates Z: 25 38.062 2.083 0.833 0.933 0.958 0.917 CB 1.481 25 residues pruned to eliminate duplicates Z: 26 40.276 2.129 0.988 0.887 0.920 0.760 CA 1.491 26 residues pruned to eliminate duplicates Z: 26 44.075 2.122 1.182 0.906 0.960 0.880 CB 1.410 25 residues pruned to eliminate duplicates Z: 24 48.333 2.204 1.243 0.917 0.913 0.696 CA 1.575 24 residues pruned to eliminate duplicates Z: 26 49.268 2.121 1.266 0.902 1.000 0.720 CB 1.463 26 residues pruned to eliminate duplicates Z: 24 46.219 2.112 1.126 0.912 1.000 0.565 CB 1.520 24 residues pruned to eliminate duplicates Z: 26 45.828 2.125 1.336 0.898 1.000 0.720 CB 1.321 26 residues pruned to eliminate duplicates Z: 26 42.727 2.117 1.181 0.904 1.000 0.600 CB 1.318 26 residues pruned to eliminate duplicates Z: 23 51.631 2.226 1.225 0.947 1.000 0.591 CB 1.536 23 residues pruned to eliminate duplicates Z: 26 47.693 2.118 1.296 0.904 1.000 0.760 CB 1.396 26 residues pruned to eliminate duplicates Z: 25 50.432 2.155 1.346 0.909 0.958 0.625 CB 1.509 25 residues pruned to eliminate duplicates Z: 26 44.970 2.116 1.193 0.893 1.000 0.720 CB 1.391 26 residues pruned to eliminate duplicates Z: 7 3.045 1.482 0.137 0.255 1.000 0.500 O 0.977 Z: 6 5.023 1.620 0.441 0.495 0.800 0.400 O 1.209 7 residues pruned to eliminate duplicates Z: 6 3.160 1.902 0.650 0.526 0.600 0.200 CB 0.731 6 residues pruned to eliminate duplicates Z: 42 23.548 1.913 0.624 0.682 0.902 0.707 CB 1.110 42 residues pruned to eliminate duplicates Z: 39 26.802 1.935 0.766 0.713 0.947 0.500 CB 1.107 39 residues pruned to eliminate duplicates Z: 13 11.385 1.849 0.406 0.739 0.917 0.500 CB 1.113 13 residues pruned to eliminate duplicates Z: 17 10.188 1.781 0.547 0.567 0.750 0.562 CB 1.155 17 residues pruned to eliminate duplicates Z: 11 14.248 1.761 0.929 0.786 1.000 0.600 CB 1.031 11 residues pruned to eliminate duplicates Z: 49 27.863 1.930 0.716 0.680 0.896 0.458 CB 1.149 49 residues pruned to eliminate duplicates Z: 39 25.710 1.954 0.703 0.730 0.974 0.553 CB 1.046 39 residues pruned to eliminate duplicates Z: 43 26.463 1.914 0.753 0.698 0.952 0.571 CB 1.067 39 residues pruned to eliminate duplicates Z: 13 15.283 1.788 0.618 0.801 0.917 0.500 CB 1.278 13 residues pruned to eliminate duplicates Z: 11 15.162 1.779 0.983 0.825 0.900 0.400 CB 1.139 11 residues pruned to eliminate duplicates Z: 15 14.898 1.845 0.806 0.726 0.857 0.357 CB 1.137 15 residues pruned to eliminate duplicates Z: 23 14.107 1.817 0.646 0.577 0.818 0.364 CB 1.141 28 residues pruned to eliminate duplicates Z: 13 21.825 1.756 0.972 0.872 1.000 0.583 CB 1.327 13 residues pruned to eliminate duplicates Z: 21 15.330 1.836 0.470 0.631 0.900 0.550 CB 1.248 21 residues pruned to eliminate duplicates Z: 25 15.328 1.814 0.509 0.598 0.833 0.500 CB 1.249 25 residues pruned to eliminate duplicates Z: 16 7.755 1.857 0.278 0.326 0.733 0.467 CB 1.393 10 residues pruned to eliminate duplicates 6 1.699 1.567 -0.006 0.114 0.600 0.200 CA 1.324 ? Z: 13 19.936 1.911 0.635 0.874 1.000 0.917 CA 1.341 13 residues pruned to eliminate duplicates Z: 14 28.999 2.124 0.914 0.795 1.000 1.000 CB 1.527 13 residues pruned to eliminate duplicates Z: 15 20.041 1.916 0.649 0.846 0.929 0.786 CA 1.357 15 residues pruned to eliminate duplicates Z: 18 22.452 2.029 0.624 0.680 0.941 0.882 CA 1.488 18 residues pruned to eliminate duplicates Z: 20 17.885 1.924 0.463 0.625 0.895 0.579 CB 1.448 20 residues pruned to eliminate duplicates Z: 17 25.035 2.123 0.503 0.698 1.000 0.750 CA 1.637 17 residues pruned to eliminate duplicates Z: 17 23.255 2.042 0.567 0.656 1.000 0.625 CA 1.572 17 residues pruned to eliminate duplicates Z: 19 21.532 1.955 0.641 0.599 0.944 0.722 N 1.524 19 residues pruned to eliminate duplicates Z: 17 18.236 2.027 0.506 0.652 0.875 0.562 CB 1.481 17 residues pruned to eliminate duplicates Z: 19 17.312 1.998 0.372 0.641 1.000 0.611 CA 1.305 18 residues pruned to eliminate duplicates Z: 14 29.405 2.054 0.927 0.887 1.000 0.615 CB 1.485 14 residues pruned to eliminate duplicates Z: 17 25.354 2.082 0.691 0.695 1.000 0.688 CB 1.506 14 residues pruned to eliminate duplicates Z: 15 22.743 2.048 0.775 0.702 0.929 0.429 CB 1.498 15 residues pruned to eliminate duplicates Z: 19 17.785 1.958 0.691 0.592 0.778 0.278 CB 1.491 19 residues pruned to eliminate duplicates Z: 26 20.883 1.976 0.734 0.531 0.840 0.560 CA 1.407 27 residues pruned to eliminate duplicates Z: 6 3.599 1.772 0.554 0.431 0.600 0.600 CA 1.046 6 residues pruned to eliminate duplicates Z: 6 9.622 1.968 0.656 0.496 1.000 0.600 CA 1.327 9 residues pruned to eliminate duplicates Z: 7 3.351 1.383 0.261 0.450 1.000 1.000 CB 0.826 4 residues pruned to eliminate duplicates Z: 6 4.078 1.523 0.528 0.258 0.800 0.800 CA 1.291 Z: 6 5.189 1.380 0.705 0.366 1.000 0.400 C 1.138 6 residues pruned to eliminate duplicates Z: 17 11.462 1.858 0.363 0.415 0.812 0.500 CA 1.523 23 residues pruned to eliminate duplicates Z: 18 15.476 1.874 0.409 0.493 0.941 0.765 N 1.522 17 residues pruned to eliminate duplicates Z: 6 3.362 1.496 0.035 0.544 0.800 0.200 CA 1.163 6 residues pruned to eliminate duplicates Z: 18 14.720 1.892 0.461 0.435 0.882 0.529 CA 1.565 18 residues pruned to eliminate duplicates Z: 6 2.594 1.146 0.355 0.466 1.000 0.400 O 0.773 Z: 24 18.422 1.859 0.487 0.464 0.957 0.478 CA 1.506 30 residues pruned to eliminate duplicates Z: 11 5.177 1.408 0.779 0.393 0.700 0.500 O 1.046 11 residues pruned to eliminate duplicates Z: 12 8.494 1.663 0.605 0.463 0.818 0.364 CB 1.219 17 residues pruned to eliminate duplicates Z: 9 12.290 1.552 0.799 0.698 1.000 0.250 CA 1.299 9 residues pruned to eliminate duplicates Z: 13 7.401 1.619 0.605 0.386 0.833 0.583 N 1.114 13 residues pruned to eliminate duplicates Z: 17 17.370 1.636 0.671 0.692 0.938 0.562 CB 1.422 17 residues pruned to eliminate duplicates Z: 17 16.025 1.683 0.708 0.643 0.875 0.438 CB 1.393 17 residues pruned to eliminate duplicates Z: 30 12.759 1.745 0.369 0.327 0.793 0.448 CA 1.513 30 residues pruned to eliminate duplicates Z: 14 8.301 1.532 0.562 0.557 0.846 0.462 CB 1.076 12 residues pruned to eliminate duplicates Z: 16 14.259 1.529 0.747 0.674 0.867 0.333 N 1.354 16 residues pruned to eliminate duplicates Z: 12 10.178 1.512 0.804 0.754 0.818 0.545 N 1.097 12 residues pruned to eliminate duplicates Z: 19 13.457 1.609 0.474 0.609 0.944 0.444 CB 1.276 19 residues pruned to eliminate duplicates Z: 16 12.718 1.630 0.402 0.623 0.933 0.533 CB 1.371 16 residues pruned to eliminate duplicates Z: 7 5.911 1.584 0.573 0.430 1.000 0.500 CB 1.041 7 residues pruned to eliminate duplicates 6 1.859 1.707 -0.123 0.392 0.800 0.600 CB 0.778 ? Z: 6 4.900 1.790 0.171 0.554 0.800 0.600 CB 1.239 Z: 13 15.020 1.625 0.711 0.923 1.000 0.750 CA 1.096 10 residues pruned to eliminate duplicates Z: 12 12.517 1.641 0.714 0.837 0.909 0.545 CA 1.104 12 residues pruned to eliminate duplicates Z: 28 14.691 1.574 0.627 0.492 0.963 0.556 CB 1.156 25 residues pruned to eliminate duplicates Z: 12 13.674 1.627 0.832 0.909 1.000 0.818 CA 0.982 12 residues pruned to eliminate duplicates Z: 12 13.519 1.624 0.879 0.822 0.909 0.727 CA 1.111 12 residues pruned to eliminate duplicates Z: 14 14.232 1.607 0.786 0.866 1.000 0.615 CA 1.007 14 residues pruned to eliminate duplicates Z: 10 17.284 1.696 1.245 0.844 1.000 0.778 CA 1.127 11 residues pruned to eliminate duplicates Z: 9 20.472 1.718 1.248 0.910 1.000 0.750 CB 1.329 9 residues pruned to eliminate duplicates Z: 11 12.689 1.631 0.993 0.924 0.900 0.800 CA 0.963 11 residues pruned to eliminate duplicates Z: 10 13.468 1.633 1.131 0.858 0.889 0.778 CA 1.069 10 residues pruned to eliminate duplicates Z: 11 14.366 1.617 1.115 0.807 0.900 0.400 CA 1.130 11 residues pruned to eliminate duplicates Z: 23 7.115 1.779 0.131 0.264 0.818 0.409 CB 1.207 23 residues pruned to eliminate duplicates Z: 29 10.492 1.811 0.205 0.358 0.893 0.500 CB 1.185 29 residues pruned to eliminate duplicates Z: 27 14.174 1.874 0.408 0.381 0.962 0.500 CB 1.244 27 residues pruned to eliminate duplicates Z: 26 10.358 1.856 0.278 0.448 0.920 0.360 CB 1.001 26 residues pruned to eliminate duplicates Z: 29 14.281 1.825 0.422 0.369 0.929 0.464 CB 1.289 29 residues pruned to eliminate duplicates Z: 65 26.913 1.944 0.515 0.495 0.906 0.516 CB 1.266 65 residues pruned to eliminate duplicates Z: 17 9.085 1.887 0.450 0.376 0.875 0.500 CB 1.082 17 residues pruned to eliminate duplicates Z: 15 9.032 1.894 0.519 0.382 0.857 0.571 CB 1.110 15 residues pruned to eliminate duplicates Z: 20 9.451 1.891 0.220 0.449 0.947 0.579 CB 1.045 20 residues pruned to eliminate duplicates Z: 78 27.749 1.917 0.515 0.493 0.896 0.571 CB 1.223 78 residues pruned to eliminate duplicates Z: 27 13.765 1.882 0.385 0.436 0.923 0.500 CB 1.198 27 residues pruned to eliminate duplicates Z: 24 9.883 1.878 0.289 0.474 0.870 0.435 CB 1.005 24 residues pruned to eliminate duplicates Z: 40 15.388 1.821 0.404 0.425 0.897 0.590 CB 1.162 40 residues pruned to eliminate duplicates Z: 8 5.934 2.024 0.015 0.532 0.857 0.143 CB 1.234 8 residues pruned to eliminate duplicates Z: 29 15.520 1.851 0.489 0.417 0.964 0.429 CB 1.204 29 residues pruned to eliminate duplicates Z: 66 26.631 1.920 0.565 0.486 0.908 0.538 CB 1.229 66 residues pruned to eliminate duplicates Z: 61 27.897 1.939 0.498 0.506 0.950 0.567 CB 1.297 61 residues pruned to eliminate duplicates Z: 78 29.688 1.909 0.556 0.466 0.909 0.610 CB 1.297 78 residues pruned to eliminate duplicates Z: 59 25.149 1.925 0.582 0.475 0.879 0.621 CB 1.264 59 residues pruned to eliminate duplicates Z: 45 21.807 1.975 0.531 0.526 0.841 0.568 CB 1.259 45 residues pruned to eliminate duplicates Z: 77 27.473 1.927 0.459 0.480 0.882 0.592 CB 1.297 77 residues pruned to eliminate duplicates Z: 60 21.790 1.955 0.367 0.525 0.864 0.593 CB 1.198 60 residues pruned to eliminate duplicates Z: 32 23.263 2.008 0.649 0.522 0.903 0.613 CB 1.366 32 residues pruned to eliminate duplicates Z: 62 25.023 1.886 0.549 0.448 0.902 0.639 CB 1.283 62 residues pruned to eliminate duplicates Z: 47 29.132 1.973 0.609 0.551 0.913 0.543 CB 1.411 47 residues pruned to eliminate duplicates Z: 46 25.822 1.969 0.555 0.515 0.889 0.511 CB 1.394 46 residues pruned to eliminate duplicates Z: 44 27.198 1.945 0.589 0.556 0.953 0.651 CB 1.333 44 residues pruned to eliminate duplicates Z: 43 25.808 1.983 0.591 0.495 0.905 0.571 CB 1.402 43 residues pruned to eliminate duplicates Z: 51 26.116 1.952 0.540 0.532 0.920 0.540 CB 1.294 51 residues pruned to eliminate duplicates Z: 30 20.451 1.994 0.564 0.519 0.897 0.759 CB 1.333 30 residues pruned to eliminate duplicates Z: 76 29.019 1.932 0.477 0.503 0.893 0.573 CB 1.311 76 residues pruned to eliminate duplicates Z: 31 24.866 2.023 0.658 0.593 0.900 0.733 CB 1.376 31 residues pruned to eliminate duplicates Z: 28 24.656 2.008 0.706 0.509 0.926 0.667 CB 1.483 28 residues pruned to eliminate duplicates Z: 38 21.297 1.975 0.537 0.508 0.892 0.568 CB 1.284 38 residues pruned to eliminate duplicates Z: 34 23.267 1.987 0.651 0.540 0.909 0.606 CB 1.306 34 residues pruned to eliminate duplicates Z: 61 23.658 1.886 0.620 0.439 0.883 0.600 CB 1.205 61 residues pruned to eliminate duplicates Z: 37 24.769 1.990 0.663 0.487 0.917 0.583 CB 1.379 37 residues pruned to eliminate duplicates Z: 39 25.626 1.955 0.722 0.545 0.921 0.526 CB 1.283 39 residues pruned to eliminate duplicates Z: 66 27.834 1.922 0.565 0.505 0.892 0.585 CB 1.280 66 residues pruned to eliminate duplicates Z: 53 23.127 1.942 0.559 0.496 0.904 0.635 CB 1.176 53 residues pruned to eliminate duplicates Z: 36 22.732 1.949 0.730 0.524 0.886 0.543 CB 1.257 36 residues pruned to eliminate duplicates Z: 37 24.367 1.938 0.902 0.498 0.861 0.389 CB 1.282 37 residues pruned to eliminate duplicates Z: 30 25.554 2.011 0.778 0.541 0.931 0.552 CB 1.369 30 residues pruned to eliminate duplicates Z: 36 27.396 2.035 0.637 0.560 0.943 0.571 CB 1.391 36 residues pruned to eliminate duplicates Z: 43 24.328 1.991 0.582 0.500 0.929 0.476 CB 1.284 43 residues pruned to eliminate duplicates Z: 31 25.348 2.020 0.707 0.602 0.933 0.600 CB 1.305 31 residues pruned to eliminate duplicates Z: 21 22.090 2.011 0.761 0.650 0.900 0.550 CB 1.347 21 residues pruned to eliminate duplicates Z: 17 23.271 1.993 0.819 0.715 1.000 0.812 CB 1.320 25 residues pruned to eliminate duplicates Z: 17 23.792 1.977 0.983 0.654 0.875 0.562 CB 1.503 17 residues pruned to eliminate duplicates Z: 24 18.752 2.017 0.648 0.560 0.870 0.652 CB 1.275 24 residues pruned to eliminate duplicates Z: 19 27.235 2.074 0.877 0.695 1.000 0.722 CB 1.380 17 residues pruned to eliminate duplicates Z: 15 22.716 2.028 1.006 0.736 0.857 0.429 CB 1.409 15 residues pruned to eliminate duplicates Z: 23 18.412 1.937 0.700 0.556 0.864 0.636 CB 1.307 23 residues pruned to eliminate duplicates Z: 26 20.456 1.923 0.738 0.568 0.920 0.520 CB 1.246 26 residues pruned to eliminate duplicates Z: 20 19.362 2.079 0.802 0.649 0.842 0.421 CB 1.225 20 residues pruned to eliminate duplicates Z: 19 24.410 2.030 0.578 0.736 1.000 0.556 CB 1.453 19 residues pruned to eliminate duplicates Z: 21 21.306 2.023 0.729 0.667 0.900 0.550 CB 1.297 21 residues pruned to eliminate duplicates Z: 27 19.817 1.908 0.617 0.576 0.885 0.577 CB 1.323 27 residues pruned to eliminate duplicates Z: 16 22.569 1.937 0.862 0.769 0.933 0.600 CB 1.365 16 residues pruned to eliminate duplicates Z: 27 14.985 1.913 0.558 0.555 0.808 0.577 CB 1.158 27 residues pruned to eliminate duplicates Z: 20 7.447 1.778 0.414 0.340 0.737 0.368 CB 1.098 20 residues pruned to eliminate duplicates Z: 10 10.487 1.935 0.476 0.395 1.000 0.667 CA 1.368 Z: 20 13.504 1.773 0.326 0.518 0.947 0.684 CB 1.366 30 residues pruned to eliminate duplicates Z: 19 12.518 1.809 0.241 0.521 0.944 0.722 CA 1.363 15 residues pruned to eliminate duplicates Z: 6 4.477 1.969 0.331 0.370 0.600 0.600 CA 1.463 6 residues pruned to eliminate duplicates Z: 11 6.830 1.911 0.514 0.390 0.800 0.700 CB 1.049 11 residues pruned to eliminate duplicates Z: 15 15.893 1.962 0.293 0.622 1.000 0.857 CA 1.492 15 residues pruned to eliminate duplicates Z: 24 15.421 1.745 0.502 0.405 0.913 0.609 CB 1.486 24 residues pruned to eliminate duplicates Z: 17 14.565 1.897 0.346 0.604 0.875 0.812 CA 1.476 17 residues pruned to eliminate duplicates Z: 23 15.152 1.817 0.578 0.484 0.864 0.591 CB 1.325 30 residues pruned to eliminate duplicates Z: 18 12.481 1.744 0.477 0.503 0.941 0.471 CB 1.245 18 residues pruned to eliminate duplicates Z: 23 12.851 1.748 0.483 0.465 0.864 0.591 CB 1.269 23 residues pruned to eliminate duplicates Z: 24 16.130 1.775 0.512 0.519 0.913 0.609 CB 1.348 24 residues pruned to eliminate duplicates Z: 16 18.035 1.906 0.425 0.655 1.000 0.867 CA 1.485 16 residues pruned to eliminate duplicates Z: 19 16.310 1.726 0.570 0.542 1.000 0.778 CA 1.362 19 residues pruned to eliminate duplicates Z: 17 18.746 1.877 0.564 0.639 0.938 0.750 CA 1.494 17 residues pruned to eliminate duplicates Z: 19 21.445 1.761 0.833 0.598 1.000 0.500 CB 1.427 16 residues pruned to eliminate duplicates Z: 13 20.280 1.876 0.785 0.853 1.000 0.583 CA 1.292 13 residues pruned to eliminate duplicates Z: 14 19.406 1.829 0.987 0.708 0.846 0.538 CA 1.449 14 residues pruned to eliminate duplicates Z: 16 18.697 1.792 0.870 0.658 0.933 0.533 CB 1.332 16 residues pruned to eliminate duplicates Z: 15 17.786 1.811 0.780 0.660 0.929 0.643 N 1.369 15 residues pruned to eliminate duplicates Z: 14 19.668 1.933 0.733 0.698 0.923 0.462 N 1.472 14 residues pruned to eliminate duplicates Z: 19 16.595 1.822 0.946 0.556 0.833 0.222 CB 1.254 15 residues pruned to eliminate duplicates Z: 12 27.007 1.927 1.102 0.898 1.000 0.455 CA 1.438 17 residues pruned to eliminate duplicates Z: 12 23.465 1.943 0.692 0.904 1.000 0.636 CA 1.532 12 residues pruned to eliminate duplicates Z: 19 18.166 1.822 0.540 0.599 0.944 0.556 CA 1.470 19 residues pruned to eliminate duplicates Z: 17 9.860 1.623 0.717 0.428 0.812 0.250 CB 1.172 17 residues pruned to eliminate duplicates Z: 8 2.316 1.571 0.075 0.193 0.857 0.429 CA 0.873 6 residues pruned to eliminate duplicates Z: 7 2.504 1.395 0.568 0.408 0.667 0.667 O 0.772 6 residues pruned to eliminate duplicates Z: 6 4.511 1.447 0.887 0.401 0.800 0.800 N 1.025 6 residues pruned to eliminate duplicates Z: 23 12.560 1.863 0.340 0.411 0.909 0.682 CB 1.294 23 residues pruned to eliminate duplicates Z: 12 9.003 1.795 0.580 0.519 0.909 0.818 CB 1.033 12 residues pruned to eliminate duplicates Z: 8 4.307 1.623 0.211 0.301 0.857 0.286 CB 1.206 8 residues pruned to eliminate duplicates Z: 16 8.509 1.825 0.444 0.377 0.933 0.533 CB 1.018 16 residues pruned to eliminate duplicates Z: 13 6.508 1.886 0.203 0.406 0.917 0.500 CB 0.996 13 residues pruned to eliminate duplicates Z: 14 7.208 1.736 0.648 0.341 0.769 0.462 CB 1.081 14 residues pruned to eliminate duplicates Z: 21 12.700 1.873 0.606 0.354 0.900 0.600 CB 1.229 25 residues pruned to eliminate duplicates Z: 7 3.348 1.328 0.601 0.450 1.000 0.500 CA 0.677 Z: 7 6.106 1.636 0.326 0.446 1.000 0.500 N 1.214 7 residues pruned to eliminate duplicates Z: 24 25.051 2.016 0.552 0.696 0.913 0.696 CA 1.529 24 residues pruned to eliminate duplicates Z: 25 27.727 1.965 0.641 0.692 1.000 0.708 CA 1.473 25 residues pruned to eliminate duplicates Z: 27 24.703 1.958 0.583 0.656 0.962 0.615 CA 1.407 27 residues pruned to eliminate duplicates Z: 24 28.297 2.005 0.699 0.695 0.957 0.739 CA 1.517 24 residues pruned to eliminate duplicates Z: 33 27.516 2.030 0.648 0.574 0.938 0.688 CA 1.444 33 residues pruned to eliminate duplicates Z: 26 24.305 1.996 0.510 0.654 0.960 0.840 CA 1.456 26 residues pruned to eliminate duplicates Z: 23 28.755 2.089 0.749 0.746 1.000 0.864 CA 1.347 23 residues pruned to eliminate duplicates Z: 19 20.426 2.103 0.592 0.696 0.889 0.722 CA 1.352 19 residues pruned to eliminate duplicates Z: 26 20.928 1.971 0.364 0.642 0.920 0.880 CA 1.481 26 residues pruned to eliminate duplicates Z: 49 28.271 1.956 0.740 0.510 0.917 0.708 CB 1.296 49 residues pruned to eliminate duplicates Z: 26 24.868 1.953 0.611 0.678 0.960 0.760 CA 1.398 26 residues pruned to eliminate duplicates Z: 20 28.233 2.102 0.766 0.720 0.947 0.789 CA 1.510 20 residues pruned to eliminate duplicates Z: 26 18.464 1.951 0.717 0.521 0.840 0.600 CA 1.285 26 residues pruned to eliminate duplicates Z: 21 29.964 2.122 0.789 0.754 0.950 0.850 CA 1.481 21 residues pruned to eliminate duplicates Z: 47 27.746 1.976 0.604 0.477 0.935 0.696 CB 1.414 47 residues pruned to eliminate duplicates Z: 21 32.667 2.113 0.831 0.766 1.000 0.900 CA 1.491 21 residues pruned to eliminate duplicates Z: 17 16.745 1.997 0.339 0.679 0.875 0.750 CB 1.518 17 residues pruned to eliminate duplicates Z: 15 17.603 1.815 0.484 0.878 0.929 0.857 CB 1.365 18 residues pruned to eliminate duplicates Z: 14 20.850 1.883 0.595 0.877 1.000 0.923 CB 1.398 14 residues pruned to eliminate duplicates Z: 14 15.014 1.815 0.405 0.866 1.000 0.846 CB 1.196 14 residues pruned to eliminate duplicates Z: 16 18.157 1.927 0.560 0.694 0.867 0.733 CB 1.507 16 residues pruned to eliminate duplicates Z: 17 15.810 1.946 0.360 0.673 0.875 0.750 CB 1.455 17 residues pruned to eliminate duplicates Z: 15 11.690 1.852 0.272 0.677 0.786 0.643 CB 1.435 15 residues pruned to eliminate duplicates Z: 17 12.726 1.835 0.303 0.713 0.875 0.750 CB 1.254 17 residues pruned to eliminate duplicates Z: 21 11.963 1.827 0.501 0.602 0.800 0.650 CB 1.107 21 residues pruned to eliminate duplicates Z: 19 11.611 1.792 0.692 0.586 0.722 0.500 CB 1.151 19 residues pruned to eliminate duplicates Z: 19 17.254 1.732 0.734 0.686 0.889 0.556 CB 1.284 19 residues pruned to eliminate duplicates Z: 6 7.693 1.677 0.395 0.869 1.000 0.800 CB 1.074 6 residues pruned to eliminate duplicates Z: 6 7.814 1.762 0.340 0.870 1.000 1.000 CB 1.081 7 residues pruned to eliminate duplicates Z: 6 8.096 1.772 0.460 0.874 1.000 0.800 CB 1.019 6 residues pruned to eliminate duplicates Z: 7 6.270 1.680 0.503 0.891 1.000 0.833 CB 0.729 7 residues pruned to eliminate duplicates Z: 8 2.946 1.326 0.184 0.445 0.714 0.286 O 1.051 8 residues pruned to eliminate duplicates Z: 18 13.424 1.881 0.625 0.461 0.824 0.471 CB 1.346 18 residues pruned to eliminate duplicates Z: 11 10.803 2.041 0.572 0.436 0.900 0.500 CB 1.264 11 residues pruned to eliminate duplicates Z: 15 12.598 1.982 0.603 0.444 0.786 0.429 CB 1.428 15 residues pruned to eliminate duplicates Z: 17 13.170 1.876 0.585 0.483 0.938 0.375 CB 1.201 17 residues pruned to eliminate duplicates Z: 17 10.547 1.874 0.484 0.437 0.812 0.438 CB 1.246 17 residues pruned to eliminate duplicates Z: 17 12.948 1.932 0.551 0.433 0.938 0.500 CB 1.235 17 residues pruned to eliminate duplicates Z: 16 9.932 1.912 0.763 0.420 0.867 0.400 CB 0.954 16 residues pruned to eliminate duplicates Z: 9 13.685 2.083 0.694 0.573 0.875 0.375 CB 1.459 9 residues pruned to eliminate duplicates Z: 10 12.626 2.038 0.851 0.554 0.889 0.333 CB 1.191 10 residues pruned to eliminate duplicates Z: 85 38.861 1.972 0.632 0.581 0.917 0.619 CB 1.330 92 residues pruned to eliminate duplicates Z: 10 8.817 1.700 0.577 0.710 0.778 0.444 CA 1.165 10 residues pruned to eliminate duplicates Z: 10 17.271 2.025 0.929 0.653 1.000 0.444 CB 1.278 10 residues pruned to eliminate duplicates Z: 7 4.652 1.716 -0.110 0.784 1.000 0.500 CB 0.969 7 residues pruned to eliminate duplicates Z: 11 5.307 1.573 0.373 0.619 0.800 0.600 CB 0.868 10 residues pruned to eliminate duplicates Z: 8 5.055 1.697 0.076 0.601 0.857 0.286 CA 1.109 8 residues pruned to eliminate duplicates Z: 21 12.945 1.693 0.389 0.754 0.950 0.650 CB 1.033 20 residues pruned to eliminate duplicates Z: 17 16.205 1.736 0.571 0.905 1.000 0.750 CA 1.057 17 residues pruned to eliminate duplicates Z: 20 12.439 1.725 0.351 0.792 0.895 0.632 CB 1.059 20 residues pruned to eliminate duplicates Z: 19 15.627 1.770 0.443 0.803 0.944 0.611 CB 1.172 19 residues pruned to eliminate duplicates Z: 22 11.563 1.707 0.478 0.664 0.857 0.667 CB 1.002 22 residues pruned to eliminate duplicates Z: 23 15.341 1.777 0.411 0.427 1.000 0.591 CB 1.408 29 residues pruned to eliminate duplicates Z: 17 15.316 1.772 0.521 0.839 1.000 0.812 CA 1.060 17 residues pruned to eliminate duplicates Z: 18 8.800 1.596 0.551 0.541 0.765 0.353 CB 1.083 18 residues pruned to eliminate duplicates Z: 13 15.422 1.840 0.708 0.724 0.917 0.500 CB 1.262 13 residues pruned to eliminate duplicates Z: 21 10.461 1.723 0.561 0.565 0.800 0.350 CB 1.021 21 residues pruned to eliminate duplicates Z: 20 14.428 1.735 0.556 0.770 0.895 0.474 CB 1.079 20 residues pruned to eliminate duplicates Z: 13 12.574 1.813 0.830 0.614 0.833 0.333 CB 1.178 13 residues pruned to eliminate duplicates Z: 12 10.864 1.840 0.775 0.674 0.727 0.455 CB 1.174 12 residues pruned to eliminate duplicates Z: 12 13.591 1.848 0.901 0.724 0.909 0.455 CB 1.048 12 residues pruned to eliminate duplicates Z: 9 6.651 1.625 0.154 0.700 1.000 0.500 CB 1.046 9 residues pruned to eliminate duplicates Z: 9 4.752 1.558 0.123 0.648 0.875 0.625 CB 0.956 9 residues pruned to eliminate duplicates Z: 8 5.148 1.655 0.251 0.690 1.000 0.714 CB 0.790 8 residues pruned to eliminate duplicates Z: 13 8.273 1.537 0.383 0.623 0.917 0.500 CB 1.092 15 residues pruned to eliminate duplicates Z: 8 6.375 1.531 0.250 0.767 1.000 0.857 CB 0.994 8 residues pruned to eliminate duplicates Z: 24 18.071 1.632 0.489 0.807 1.000 0.739 CB 1.187 24 residues pruned to eliminate duplicates Z: 11 9.346 1.539 0.608 0.523 0.900 0.400 CB 1.298 11 residues pruned to eliminate duplicates Z: 19 21.798 1.688 0.741 0.858 1.000 0.611 CB 1.287 19 residues pruned to eliminate duplicates Z: 8 6.403 1.461 0.649 0.687 0.714 0.429 N 1.185 8 residues pruned to eliminate duplicates Z: 21 17.170 1.683 0.666 0.733 0.950 0.700 CB 1.169 21 residues pruned to eliminate duplicates Z: 8 6.865 1.596 0.587 0.674 0.714 0.429 N 1.221 8 residues pruned to eliminate duplicates Z: 19 17.900 1.688 0.512 0.822 0.944 0.722 CA 1.324 18 residues pruned to eliminate duplicates Z: 15 22.104 1.729 0.684 0.898 1.000 0.786 CA 1.452 15 residues pruned to eliminate duplicates Z: 19 19.379 1.712 0.727 0.769 0.889 0.667 CB 1.370 19 residues pruned to eliminate duplicates Z: 21 17.313 1.730 0.585 0.760 0.900 0.750 CB 1.245 21 residues pruned to eliminate duplicates Z: 18 17.553 1.693 0.471 0.846 0.941 0.765 CA 1.350 18 residues pruned to eliminate duplicates Z: 18 19.597 1.711 0.736 0.816 0.882 0.647 CB 1.378 18 residues pruned to eliminate duplicates Z: 19 20.577 1.729 0.617 0.856 1.000 0.611 CB 1.279 18 residues pruned to eliminate duplicates Z: 20 27.077 1.704 0.938 0.901 1.000 0.737 CA 1.342 20 residues pruned to eliminate duplicates Z: 17 18.979 1.682 0.777 0.885 0.875 0.688 CA 1.310 17 residues pruned to eliminate duplicates Z: 21 17.189 1.696 0.603 0.778 0.850 0.600 CB 1.301 21 residues pruned to eliminate duplicates Z: 20 18.761 1.725 0.514 0.820 0.947 0.789 CA 1.318 20 residues pruned to eliminate duplicates Z: 21 20.231 1.717 0.530 0.794 1.000 0.900 CA 1.331 20 residues pruned to eliminate duplicates Z: 21 22.481 1.684 0.614 0.885 0.950 0.700 CA 1.406 21 residues pruned to eliminate duplicates Z: 22 22.389 1.698 0.806 0.866 0.952 0.714 CB 1.225 22 residues pruned to eliminate duplicates Z: 21 21.695 1.693 0.864 0.843 0.900 0.700 CB 1.272 21 residues pruned to eliminate duplicates Z: 17 14.083 1.880 0.308 0.363 1.000 0.500 CB 1.660 16 residues pruned to eliminate duplicates Z: 7 3.110 1.496 0.138 0.275 0.833 0.333 O 1.155 7 residues pruned to eliminate duplicates Z: 14 11.700 1.892 0.498 0.377 0.846 0.462 O 1.543 14 residues pruned to eliminate duplicates Z: 17 13.140 1.833 0.354 0.451 1.000 0.625 O 1.391 17 residues pruned to eliminate duplicates Z: 16 11.767 1.891 0.243 0.409 0.933 0.667 O 1.523 16 residues pruned to eliminate duplicates Z: 21 11.047 1.886 0.390 0.405 0.800 0.450 CB 1.302 34 residues pruned to eliminate duplicates Z: 7 4.490 1.801 0.313 0.169 0.833 0.167 CB 1.391 7 residues pruned to eliminate duplicates Z: 13 14.775 1.965 0.517 0.359 1.000 0.500 O 1.665 14 residues pruned to eliminate duplicates Z: 20 19.055 1.734 0.417 0.852 1.000 0.684 CA 1.315 20 residues pruned to eliminate duplicates Z: 21 20.771 1.734 0.631 0.842 0.950 0.650 CB 1.289 21 residues pruned to eliminate duplicates Z: 19 21.729 1.778 0.601 0.889 0.944 0.667 CB 1.372 19 residues pruned to eliminate duplicates Z: 19 20.579 1.776 0.676 0.857 0.889 0.556 CB 1.352 19 residues pruned to eliminate duplicates Z: 44 36.453 1.910 0.691 0.815 0.930 0.721 CA 1.407 44 residues pruned to eliminate duplicates Z: 37 34.248 2.008 0.688 0.803 0.944 0.750 CB 1.368 37 residues pruned to eliminate duplicates Z: 21 22.322 1.745 0.731 0.833 0.950 0.650 CA 1.305 21 residues pruned to eliminate duplicates Z: 20 25.828 1.755 0.766 0.905 1.000 0.737 CA 1.361 20 residues pruned to eliminate duplicates Z: 20 24.865 1.766 0.765 0.897 0.947 0.684 CA 1.383 20 residues pruned to eliminate duplicates Z: 19 26.734 1.782 0.804 0.878 1.000 0.556 CA 1.423 19 residues pruned to eliminate duplicates Z: 19 24.781 1.769 0.704 0.919 1.000 0.389 CB 1.364 19 residues pruned to eliminate duplicates Z: 18 21.803 1.832 0.680 0.884 0.882 0.471 CA 1.407 18 residues pruned to eliminate duplicates Z: 40 36.209 1.965 0.740 0.805 0.923 0.795 CA 1.408 40 residues pruned to eliminate duplicates Z: 17 19.128 1.836 0.670 0.863 0.812 0.625 CA 1.409 17 residues pruned to eliminate duplicates Z: 16 21.983 1.803 0.845 0.845 0.933 0.733 CA 1.360 16 residues pruned to eliminate duplicates Z: 45 39.550 1.980 0.649 0.855 0.977 0.795 CA 1.378 45 residues pruned to eliminate duplicates Z: 22 20.825 1.728 0.761 0.785 0.905 0.619 CB 1.285 22 residues pruned to eliminate duplicates Z: 10 12.781 1.625 0.627 0.911 1.000 0.778 CA 1.142 9 residues pruned to eliminate duplicates Z: 10 12.072 1.625 0.528 0.903 1.000 0.889 CB 1.155 10 residues pruned to eliminate duplicates Z: 10 9.267 1.526 0.421 0.844 0.889 0.778 CA 1.193 10 residues pruned to eliminate duplicates Z: 8 7.830 1.733 0.260 0.830 0.857 0.857 CA 1.188 8 residues pruned to eliminate duplicates Z: 10 6.876 1.540 0.354 0.616 0.889 0.556 CA 1.108 10 residues pruned to eliminate duplicates Z: 9 10.323 1.691 0.271 0.891 1.000 0.750 CA 1.221 9 residues pruned to eliminate duplicates Z: 13 9.264 1.404 0.391 0.847 1.000 0.583 CA 1.017 13 residues pruned to eliminate duplicates Z: 9 11.206 1.682 0.422 0.893 1.000 0.875 CA 1.189 9 residues pruned to eliminate duplicates Z: 12 8.360 1.444 0.525 0.731 0.818 0.455 CB 1.137 12 residues pruned to eliminate duplicates Z: 12 6.574 1.672 0.434 0.431 0.909 0.545 CA 0.976 12 residues pruned to eliminate duplicates Z: 19 10.783 1.848 0.377 0.492 1.000 0.500 CB 1.006 19 residues pruned to eliminate duplicates Z: 23 14.661 1.893 0.562 0.440 0.909 0.545 CB 1.238 23 residues pruned to eliminate duplicates Z: 25 15.064 1.912 0.415 0.445 0.917 0.417 CB 1.312 25 residues pruned to eliminate duplicates Z: 24 14.933 1.936 0.507 0.456 0.870 0.652 CB 1.284 24 residues pruned to eliminate duplicates Z: 11 8.537 1.907 0.414 0.381 0.800 0.500 CA 1.420 11 residues pruned to eliminate duplicates Z: 11 7.508 1.792 0.543 0.319 0.900 0.600 CA 1.165 11 residues pruned to eliminate duplicates Z: 9 6.010 1.852 0.456 0.353 0.875 0.500 CA 1.056 9 residues pruned to eliminate duplicates Z: 25 13.015 1.882 0.410 0.469 0.833 0.542 CB 1.239 25 residues pruned to eliminate duplicates Z: 23 20.694 1.869 0.611 0.717 0.955 0.682 CB 1.261 23 residues pruned to eliminate duplicates Z: 48 29.031 1.995 0.433 0.577 0.915 0.681 CB 1.504 48 residues pruned to eliminate duplicates Z: 22 24.305 1.925 0.767 0.762 0.952 0.619 CB 1.297 22 residues pruned to eliminate duplicates Z: 24 21.424 1.860 0.764 0.700 0.913 0.696 CB 1.243 24 residues pruned to eliminate duplicates Z: 20 27.083 1.958 1.050 0.830 0.947 0.684 CB 1.229 20 residues pruned to eliminate duplicates Z: 26 21.259 1.769 1.020 0.647 0.920 0.600 CB 1.128 26 residues pruned to eliminate duplicates Z: 25 24.024 1.859 0.855 0.694 0.917 0.583 CB 1.298 25 residues pruned to eliminate duplicates Z: 19 27.528 1.987 0.918 0.818 0.944 0.667 CB 1.368 19 residues pruned to eliminate duplicates Z: 24 21.197 1.774 0.852 0.696 0.957 0.609 CB 1.175 24 residues pruned to eliminate duplicates Z: 21 25.700 1.920 0.920 0.783 0.950 0.800 CB 1.279 21 residues pruned to eliminate duplicates Z: 47 34.651 1.979 0.660 0.620 0.957 0.630 CB 1.451 47 residues pruned to eliminate duplicates Z: 20 26.547 1.957 1.113 0.828 0.947 0.789 CB 1.171 20 residues pruned to eliminate duplicates Z: 19 32.482 1.948 1.401 0.886 1.000 0.722 CB 1.181 19 residues pruned to eliminate duplicates Z: 22 24.867 1.845 1.099 0.775 0.952 0.619 CB 1.154 22 residues pruned to eliminate duplicates Z: 21 26.241 1.915 1.072 0.789 0.950 0.550 CB 1.207 21 residues pruned to eliminate duplicates Z: 17 29.771 1.976 1.190 0.871 0.938 0.688 CB 1.338 17 residues pruned to eliminate duplicates Z: 18 30.754 1.959 1.255 0.884 1.000 0.588 CB 1.220 18 residues pruned to eliminate duplicates Z: 50 31.946 1.968 0.685 0.620 0.939 0.612 CB 1.309 50 residues pruned to eliminate duplicates Z: 36 19.400 1.811 0.658 0.622 0.886 0.429 CB 1.098 36 residues pruned to eliminate duplicates Z: 31 24.605 2.021 0.557 0.538 0.967 0.667 CB 1.422 31 residues pruned to eliminate duplicates Z: 31 21.263 2.037 0.293 0.507 1.000 0.667 CB 1.464 31 residues pruned to eliminate duplicates Z: 7 11.413 2.150 0.355 0.639 1.000 0.833 CB 1.404 7 residues pruned to eliminate duplicates Z: 11 10.927 2.007 0.479 0.467 0.900 0.400 CB 1.338 11 residues pruned to eliminate duplicates Z: 31 22.225 2.024 0.406 0.508 0.933 0.667 CB 1.516 31 residues pruned to eliminate duplicates Z: 31 24.173 2.033 0.440 0.549 0.933 0.600 CB 1.539 31 residues pruned to eliminate duplicates Z: 30 25.090 2.047 0.542 0.532 0.931 0.655 CB 1.536 30 residues pruned to eliminate duplicates Z: 29 22.749 2.067 0.418 0.520 0.929 0.679 CB 1.548 29 residues pruned to eliminate duplicates Z: 30 21.331 2.018 0.536 0.418 0.862 0.586 CB 1.614 30 residues pruned to eliminate duplicates Z: 28 19.907 1.992 0.355 0.497 0.889 0.630 CB 1.603 28 residues pruned to eliminate duplicates Z: 34 17.263 1.852 0.577 0.440 0.818 0.515 CB 1.338 34 residues pruned to eliminate duplicates Z: 30 17.629 2.009 0.266 0.423 0.862 0.586 CB 1.617 30 residues pruned to eliminate duplicates Z: 28 19.036 1.895 0.355 0.539 0.963 0.593 CB 1.427 28 residues pruned to eliminate duplicates Z: 29 20.523 2.015 0.361 0.397 0.964 0.464 CB 1.636 29 residues pruned to eliminate duplicates Z: 29 17.721 1.908 0.422 0.479 0.893 0.607 CB 1.411 29 residues pruned to eliminate duplicates Z: 32 20.550 2.006 0.352 0.501 0.935 0.581 CB 1.453 32 residues pruned to eliminate duplicates Z: 35 21.841 1.947 0.512 0.487 0.912 0.735 CB 1.415 35 residues pruned to eliminate duplicates Z: 31 23.626 2.018 0.476 0.512 0.967 0.633 CB 1.480 31 residues pruned to eliminate duplicates Z: 30 21.535 2.017 0.543 0.409 0.862 0.517 CB 1.639 30 residues pruned to eliminate duplicates Z: 38 22.962 1.837 0.542 0.547 0.919 0.595 CB 1.385 38 residues pruned to eliminate duplicates Z: 30 19.562 1.874 0.614 0.471 0.931 0.690 CB 1.329 30 residues pruned to eliminate duplicates Z: 29 21.915 2.028 0.585 0.427 0.893 0.536 CB 1.556 29 residues pruned to eliminate duplicates Z: 24 19.281 1.927 0.480 0.593 0.957 0.609 CB 1.348 24 residues pruned to eliminate duplicates Z: 30 25.673 2.052 0.607 0.492 1.000 0.552 CB 1.456 30 residues pruned to eliminate duplicates Z: 45 29.221 1.986 0.798 0.504 0.864 0.477 CB 1.423 45 residues pruned to eliminate duplicates Z: 32 20.662 1.942 0.569 0.425 0.903 0.355 CB 1.458 32 residues pruned to eliminate duplicates Z: 30 24.824 2.009 0.684 0.557 0.897 0.586 CB 1.438 30 residues pruned to eliminate duplicates Z: 29 27.422 2.055 0.717 0.606 0.929 0.643 CB 1.430 29 residues pruned to eliminate duplicates Z: 11 11.414 1.983 0.241 0.583 1.000 0.700 CA 1.355 13 residues pruned to eliminate duplicates Z: 8 9.971 2.031 0.176 0.695 0.857 0.429 CB 1.540 8 residues pruned to eliminate duplicates Z: 10 14.958 2.107 0.438 0.657 0.889 0.556 CB 1.599 10 residues pruned to eliminate duplicates Z: 8 9.096 1.809 0.537 0.718 0.714 0.429 N 1.422 7 residues pruned to eliminate duplicates Z: 7 15.405 1.944 0.688 0.786 1.000 0.333 CB 1.490 8 residues pruned to eliminate duplicates Z: 8 9.769 1.821 0.278 0.665 1.000 0.429 CA 1.362 8 residues pruned to eliminate duplicates Z: 8 9.694 1.945 0.470 0.621 0.857 0.571 N 1.334 8 residues pruned to eliminate duplicates Z: 13 10.426 1.987 0.193 0.475 0.917 0.333 CB 1.420 13 residues pruned to eliminate duplicates Z: 19 9.844 1.811 0.437 0.596 0.778 0.556 CB 1.047 19 residues pruned to eliminate duplicates Z: 26 14.015 1.867 0.515 0.540 0.800 0.520 CB 1.191 30 residues pruned to eliminate duplicates Z: 15 13.564 1.645 1.011 0.749 0.857 0.643 CB 1.023 15 residues pruned to eliminate duplicates Z: 12 10.454 1.880 0.603 0.771 0.909 0.727 CB 0.905 12 residues pruned to eliminate duplicates Z: 16 11.567 1.719 0.558 0.623 0.933 0.733 CB 1.064 16 residues pruned to eliminate duplicates Z: 21 11.806 1.860 0.414 0.485 0.900 0.450 CB 1.132 21 residues pruned to eliminate duplicates Z: 28 15.503 1.905 0.482 0.587 0.889 0.593 CB 1.094 28 residues pruned to eliminate duplicates Z: 19 17.995 1.953 0.662 0.613 0.889 0.556 CB 1.321 19 residues pruned to eliminate duplicates Z: 21 16.461 1.847 0.595 0.642 0.950 0.550 CB 1.151 23 residues pruned to eliminate duplicates Z: 14 13.817 1.848 0.829 0.833 0.923 0.769 CB 0.922 14 residues pruned to eliminate duplicates Z: 22 14.976 1.844 0.538 0.604 0.857 0.619 CB 1.217 22 residues pruned to eliminate duplicates Z: 22 19.707 1.849 0.549 0.652 1.000 0.619 CB 1.303 21 residues pruned to eliminate duplicates Z: 17 12.879 1.779 0.700 0.805 1.000 0.812 CB 0.816 17 residues pruned to eliminate duplicates Z: 14 10.283 1.507 0.718 0.520 0.923 0.462 CB 1.170 14 residues pruned to eliminate duplicates Z: 14 8.675 1.756 0.393 0.325 0.923 0.538 CB 1.291 14 residues pruned to eliminate duplicates Z: 18 13.396 1.717 0.806 0.720 1.000 0.706 CB 0.858 18 residues pruned to eliminate duplicates Z: 12 12.513 1.799 0.596 0.425 1.000 0.636 CB 1.421 12 residues pruned to eliminate duplicates Z: 21 21.527 1.919 0.666 0.713 1.000 0.700 CB 1.241 21 residues pruned to eliminate duplicates 629 residues left after pruning, divided into chains as follows: A: 15 B: 9 C: 23 D: 36 E: 20 F: 25 G: 18 H: 20 I: 6 J: 46 K: 23 L: 100 M: 13 N: 112 O: 57 P: 106 CC for partial structure against native data = 31.16 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.473, Connect. = 0.690 for dens.mod. cycle 1 = 0.300, Contrast = 0.542, Connect. = 0.715 for dens.mod. cycle 2 = 0.300, Contrast = 0.643, Connect. = 0.749 for dens.mod. cycle 3 = 0.300, Contrast = 0.652, Connect. = 0.752 for dens.mod. cycle 4 = 0.300, Contrast = 0.661, Connect. = 0.754 for dens.mod. cycle 5 = 0.300, Contrast = 0.663, Connect. = 0.757 for dens.mod. cycle 6 = 0.300, Contrast = 0.667, Connect. = 0.758 for dens.mod. cycle 7 = 0.300, Contrast = 0.667, Connect. = 0.759 for dens.mod. cycle 8 = 0.300, Contrast = 0.668, Connect. = 0.760 for dens.mod. cycle 9 = 0.300, Contrast = 0.668, Connect. = 0.760 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3163 peaks > 0.5 sigma used to seed fragment search Space for about 1084 unique residues taking solvent into account 781 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 28.516 2.194 0.597 0.925 0.941 0.882 CB 1.472 B: 15 23.439 2.035 0.746 0.873 0.929 0.714 CB 1.384 C: 13 24.769 2.112 0.859 0.925 0.917 0.750 CB 1.394 D: 12 30.479 2.204 0.986 0.896 1.000 0.727 CA 1.504 15 residues pruned to eliminate duplicates E: 14 16.858 1.896 0.413 0.913 1.000 0.923 CA 1.236 F: 15 21.400 2.092 0.336 0.930 1.000 0.929 CA 1.431 G: 18 10.681 1.847 0.564 0.321 0.882 0.647 CB 1.238 H: 17 13.093 1.888 0.383 0.537 0.875 0.625 CB 1.381 I: 18 24.166 1.818 0.624 0.947 1.000 0.882 CA 1.372 J: 13 25.150 2.033 0.874 0.874 1.000 0.833 CB 1.387 K: 12 15.061 1.894 0.565 0.895 0.909 0.818 CB 1.207 L: 9 10.335 1.857 0.622 0.779 0.750 0.750 CB 1.264 M: 16 26.739 1.956 0.735 0.886 0.933 0.733 CB 1.573 N: 19 17.890 2.061 0.390 0.851 0.833 0.778 CA 1.308 19 residues pruned to eliminate duplicates O: 14 16.054 1.931 0.450 0.883 0.846 0.615 CB 1.359 14 residues pruned to eliminate duplicates P: 19 22.922 1.750 0.649 0.916 1.000 0.722 CA 1.322 19 residues pruned to eliminate duplicates Q: 15 25.152 1.971 0.514 0.903 1.000 0.714 CB 1.605 16 residues pruned to eliminate duplicates R: 18 38.689 2.175 1.237 0.925 0.941 0.647 CB 1.438 18 residues pruned to eliminate duplicates S: 16 23.316 2.014 0.538 0.903 1.000 1.000 CA 1.385 15 residues pruned to eliminate duplicates T: 23 38.712 2.015 1.054 0.910 1.000 0.636 CB 1.414 18 residues pruned to eliminate duplicates U: 15 16.199 1.945 0.591 0.821 0.786 0.643 CB 1.347 15 residues pruned to eliminate duplicates V: 19 24.111 2.005 0.730 0.929 0.944 0.833 CB 1.214 W: 17 23.878 1.834 0.575 0.912 1.000 0.812 CA 1.464 17 residues pruned to eliminate duplicates X: 23 21.435 1.891 0.385 0.913 1.000 0.909 CB 1.235 23 residues pruned to eliminate duplicates Y: 16 18.851 1.850 0.407 0.878 0.867 0.600 CB 1.567 16 residues pruned to eliminate duplicates Z: 17 15.106 1.657 0.533 0.904 0.938 0.688 CB 1.130 Z: 11 18.131 1.978 0.587 0.881 1.000 0.800 CB 1.322 Z: 15 27.080 2.002 0.594 0.896 1.000 0.786 CA 1.625 15 residues pruned to eliminate duplicates Z: 13 20.967 1.978 0.679 0.908 1.000 0.833 CA 1.294 13 residues pruned to eliminate duplicates Z: 12 4.607 1.600 0.352 0.210 0.727 0.455 CB 1.242 Z: 6 6.831 1.938 0.364 0.756 0.800 0.600 CB 1.150 Z: 15 26.390 1.846 1.102 0.893 1.000 0.643 CB 1.305 Z: 8 11.584 1.870 0.692 0.735 0.857 0.571 CB 1.307 9 residues pruned to eliminate duplicates Z: 13 13.276 1.846 0.645 0.719 1.000 0.667 CB 1.035 Z: 12 16.292 1.881 0.577 0.897 1.000 0.909 CB 1.186 12 residues pruned to eliminate duplicates Z: 16 32.482 1.947 0.834 0.932 1.000 0.800 CB 1.640 15 residues pruned to eliminate duplicates Z: 23 34.566 2.071 0.680 0.949 1.000 0.864 CA 1.462 23 residues pruned to eliminate duplicates Z: 6 12.412 1.808 0.715 0.741 1.000 0.600 CB 1.442 Z: 12 13.862 1.937 0.712 0.770 0.818 0.818 CA 1.213 12 residues pruned to eliminate duplicates Z: 15 23.611 2.036 0.737 0.892 1.000 0.929 CA 1.281 16 residues pruned to eliminate duplicates Z: 14 24.436 1.970 0.886 0.933 1.000 0.846 CA 1.272 13 residues pruned to eliminate duplicates Z: 14 23.882 1.996 0.801 0.874 1.000 0.538 CA 1.341 14 residues pruned to eliminate duplicates Z: 6 14.588 1.771 0.961 0.746 1.000 0.800 N 1.507 6 residues pruned to eliminate duplicates Z: 23 35.381 2.052 1.066 0.910 0.955 0.500 CB 1.323 23 residues pruned to eliminate duplicates Z: 12 13.313 1.950 0.695 0.382 1.000 0.727 CB 1.377 18 residues pruned to eliminate duplicates Z: 13 21.779 1.990 0.822 0.899 1.000 0.833 CA 1.240 13 residues pruned to eliminate duplicates Z: 13 25.069 2.162 0.565 0.929 1.000 1.000 CA 1.496 13 residues pruned to eliminate duplicates Z: 7 10.585 1.850 0.915 0.849 0.833 0.667 CB 1.085 7 residues pruned to eliminate duplicates Z: 14 27.512 1.995 1.069 0.931 0.923 0.769 CA 1.399 14 residues pruned to eliminate duplicates Z: 9 13.121 1.876 0.447 0.800 1.000 0.750 CA 1.314 9 residues pruned to eliminate duplicates Z: 14 20.300 1.920 0.760 0.888 0.923 0.846 CB 1.300 14 residues pruned to eliminate duplicates Z: 18 31.555 1.971 1.052 0.941 1.000 0.471 CB 1.313 11 residues pruned to eliminate duplicates Z: 17 13.355 1.724 0.614 0.843 0.875 0.688 CB 1.021 17 residues pruned to eliminate duplicates Z: 18 32.135 2.199 0.840 0.909 0.941 0.706 CB 1.453 18 residues pruned to eliminate duplicates Z: 17 14.442 1.764 0.391 0.850 0.938 0.750 CB 1.163 15 residues pruned to eliminate duplicates Z: 15 25.612 1.939 0.643 0.883 1.000 0.714 CB 1.554 15 residues pruned to eliminate duplicates Z: 7 14.503 1.590 1.194 0.755 1.000 0.833 CA 1.353 6 residues pruned to eliminate duplicates Z: 23 13.373 1.859 0.275 0.381 0.909 0.455 CB 1.502 Z: 18 28.277 2.022 0.884 0.911 1.000 0.765 CA 1.276 19 residues pruned to eliminate duplicates Z: 14 22.522 1.931 0.742 0.902 1.000 0.846 CB 1.324 14 residues pruned to eliminate duplicates Z: 14 16.854 2.000 0.636 0.711 0.923 0.538 CB 1.278 Z: 18 30.795 2.163 0.727 0.906 1.000 0.824 CB 1.421 18 residues pruned to eliminate duplicates Z: 12 19.434 2.206 0.485 0.908 0.909 0.909 CA 1.397 12 residues pruned to eliminate duplicates Z: 19 25.751 1.934 0.689 0.890 0.944 0.778 CB 1.415 19 residues pruned to eliminate duplicates Z: 15 19.417 1.799 0.589 0.804 1.000 0.786 CB 1.392 14 residues pruned to eliminate duplicates Z: 15 23.235 2.212 0.418 0.886 1.000 0.786 CB 1.427 15 residues pruned to eliminate duplicates Z: 15 31.046 1.966 0.858 0.904 1.000 0.786 CB 1.617 15 residues pruned to eliminate duplicates Z: 8 3.730 1.892 -0.075 0.411 0.857 0.571 CB 1.032 Z: 19 22.153 1.934 0.514 0.901 0.944 0.944 CB 1.347 19 residues pruned to eliminate duplicates Z: 15 21.134 1.995 0.570 0.886 1.000 0.643 CA 1.301 14 residues pruned to eliminate duplicates Z: 15 31.001 2.101 0.822 0.933 1.000 0.500 CA 1.511 15 residues pruned to eliminate duplicates Z: 19 22.947 1.763 0.698 0.932 0.944 0.778 CB 1.336 18 residues pruned to eliminate duplicates Z: 11 7.639 1.738 0.385 0.493 0.800 0.500 CB 1.263 Z: 14 21.586 1.962 0.538 0.916 1.000 0.769 CB 1.401 14 residues pruned to eliminate duplicates Z: 17 26.719 2.000 0.762 0.933 1.000 0.875 CB 1.323 17 residues pruned to eliminate duplicates Z: 14 18.765 2.087 0.455 0.896 0.923 0.538 CA 1.331 14 residues pruned to eliminate duplicates Z: 16 20.047 2.055 0.329 0.890 1.000 0.800 CA 1.364 16 residues pruned to eliminate duplicates Z: 15 16.280 1.777 0.737 0.830 0.857 0.786 CB 1.237 15 residues pruned to eliminate duplicates Z: 17 24.276 2.084 0.658 0.925 1.000 0.812 CA 1.232 17 residues pruned to eliminate duplicates Z: 24 21.343 2.012 0.367 0.723 1.000 0.826 CA 1.323 24 residues pruned to eliminate duplicates Z: 6 9.300 1.935 0.117 0.790 1.000 1.000 CB 1.492 6 residues pruned to eliminate duplicates Z: 14 22.157 1.910 0.908 0.883 0.923 0.846 CB 1.320 14 residues pruned to eliminate duplicates Z: 18 17.835 1.732 0.631 0.902 1.000 0.647 CB 1.092 19 residues pruned to eliminate duplicates Z: 36 28.004 2.032 0.528 0.625 0.914 0.743 CB 1.482 36 residues pruned to eliminate duplicates Z: 14 20.481 1.969 0.412 0.859 1.000 0.769 CA 1.503 13 residues pruned to eliminate duplicates Z: 13 18.694 1.801 0.700 0.876 1.000 0.750 CA 1.281 Z: 20 32.508 2.081 0.970 0.889 0.947 0.684 CB 1.383 20 residues pruned to eliminate duplicates Z: 7 4.655 1.770 -0.058 0.622 0.833 0.500 N 1.219 Z: 14 23.850 2.041 0.693 0.913 1.000 0.769 CA 1.355 15 residues pruned to eliminate duplicates Z: 9 10.832 1.826 0.369 0.778 1.000 0.875 CB 1.199 8 residues pruned to eliminate duplicates Z: 16 20.752 1.987 0.565 0.891 1.000 0.867 CA 1.239 16 residues pruned to eliminate duplicates Z: 8 8.019 1.814 0.018 0.806 1.000 0.857 CA 1.257 Z: 8 6.940 1.744 0.180 0.793 1.000 0.714 CB 0.986 8 residues pruned to eliminate duplicates Z: 17 18.337 1.673 0.700 0.813 0.875 0.625 CA 1.403 Z: 13 20.517 1.857 0.818 0.849 0.917 0.583 CB 1.419 13 residues pruned to eliminate duplicates Z: 17 21.763 2.044 0.460 0.899 1.000 0.938 CA 1.303 17 residues pruned to eliminate duplicates Z: 12 17.016 1.835 0.574 0.798 1.000 0.636 CA 1.368 12 residues pruned to eliminate duplicates Z: 7 8.409 1.810 0.522 0.831 0.833 0.667 CB 1.124 6 residues pruned to eliminate duplicates Z: 10 12.626 1.877 0.734 0.883 1.000 0.667 CB 0.935 10 residues pruned to eliminate duplicates Z: 13 16.306 1.899 0.859 0.821 0.833 0.667 CB 1.211 13 residues pruned to eliminate duplicates Z: 7 4.955 1.781 -0.069 0.767 0.833 0.500 CB 1.155 Z: 19 23.947 1.896 0.623 0.921 1.000 0.944 CB 1.291 19 residues pruned to eliminate duplicates Z: 18 31.924 2.156 0.905 0.896 0.941 0.882 CB 1.434 18 residues pruned to eliminate duplicates Z: 18 22.061 2.058 0.656 0.691 0.941 0.647 CB 1.400 15 residues pruned to eliminate duplicates Z: 7 3.507 1.672 0.150 0.461 0.833 0.667 N 0.930 8 1.932 1.480 0.209 0.220 0.714 0.571 N 0.794 ? Z: 13 10.468 1.851 0.622 0.481 0.750 0.500 CB 1.368 9 residues pruned to eliminate duplicates Z: 6 2.758 1.518 0.293 0.502 0.600 0.400 CA 1.045 6 residues pruned to eliminate duplicates Z: 13 16.712 1.978 0.555 0.828 0.917 0.667 CB 1.288 13 residues pruned to eliminate duplicates Z: 14 18.332 1.933 0.278 0.844 1.000 0.846 CA 1.531 14 residues pruned to eliminate duplicates Z: 18 10.122 1.809 0.223 0.471 0.941 0.471 CB 1.214 18 residues pruned to eliminate duplicates Z: 18 24.137 2.051 0.786 0.943 1.000 0.647 CB 1.107 19 residues pruned to eliminate duplicates Z: 18 19.292 1.659 0.770 0.866 0.882 0.412 CA 1.322 16 residues pruned to eliminate duplicates Z: 16 25.136 1.890 0.643 0.879 1.000 0.667 CA 1.515 16 residues pruned to eliminate duplicates Z: 15 19.734 1.836 0.523 0.762 1.000 0.643 CA 1.494 16 residues pruned to eliminate duplicates Z: 11 17.803 2.105 0.495 0.902 0.900 0.800 CB 1.418 11 residues pruned to eliminate duplicates Z: 18 22.605 1.768 0.572 0.931 1.000 0.824 CA 1.378 18 residues pruned to eliminate duplicates Z: 11 13.141 1.889 0.496 0.733 0.900 0.600 CB 1.325 11 residues pruned to eliminate duplicates Z: 14 24.104 2.162 0.601 0.918 0.923 0.846 CA 1.475 14 residues pruned to eliminate duplicates Z: 19 24.047 1.950 0.539 0.896 1.000 0.833 CB 1.353 19 residues pruned to eliminate duplicates Z: 18 26.809 2.013 0.556 0.897 1.000 0.941 CB 1.486 18 residues pruned to eliminate duplicates Z: 11 15.270 1.962 0.546 0.882 1.000 0.900 CA 1.152 11 residues pruned to eliminate duplicates Z: 8 10.730 1.662 0.922 0.673 0.857 0.143 C 1.262 Z: 18 24.565 2.063 0.591 0.928 1.000 0.882 CB 1.271 17 residues pruned to eliminate duplicates Z: 9 2.546 1.569 0.493 0.187 0.750 0.250 CB 0.745 Z: 13 20.170 2.019 0.663 0.854 0.917 0.750 CB 1.397 13 residues pruned to eliminate duplicates Z: 23 40.774 2.053 0.940 0.933 1.000 0.909 CA 1.522 23 residues pruned to eliminate duplicates Z: 14 16.741 1.968 0.470 0.923 1.000 0.923 CA 1.128 14 residues pruned to eliminate duplicates Z: 24 25.665 1.979 0.723 0.608 0.957 0.609 CB 1.482 15 residues pruned to eliminate duplicates Z: 11 14.453 1.848 0.348 0.833 1.000 0.700 CA 1.376 11 residues pruned to eliminate duplicates Z: 13 17.052 1.859 0.515 0.880 1.000 0.833 CB 1.266 12 residues pruned to eliminate duplicates Z: 15 15.107 1.890 0.579 0.861 0.857 0.714 CA 1.160 15 residues pruned to eliminate duplicates Z: 59 26.426 1.903 0.541 0.510 0.914 0.621 CB 1.282 28 residues pruned to eliminate duplicates Z: 20 16.545 1.603 0.579 0.861 0.895 0.684 CB 1.231 20 residues pruned to eliminate duplicates Z: 12 27.424 2.194 0.860 0.921 0.909 0.818 CA 1.569 12 residues pruned to eliminate duplicates Z: 18 19.042 1.719 0.563 0.880 0.882 0.529 CB 1.412 19 residues pruned to eliminate duplicates Z: 9 15.732 1.698 1.225 0.858 0.875 0.875 CA 1.240 7 residues pruned to eliminate duplicates Z: 13 22.534 1.929 0.837 0.861 1.000 0.750 CB 1.349 13 residues pruned to eliminate duplicates Z: 23 24.844 2.084 0.382 0.743 1.000 0.909 CA 1.479 21 residues pruned to eliminate duplicates Z: 14 15.450 1.909 0.354 0.911 1.000 0.846 CB 1.174 14 residues pruned to eliminate duplicates Z: 14 7.359 1.931 0.347 0.086 0.923 0.231 CA 1.450 8 residues pruned to eliminate duplicates Z: 18 27.228 1.826 0.735 0.944 1.000 0.765 CB 1.444 19 residues pruned to eliminate duplicates Z: 14 25.000 2.094 0.560 0.892 1.000 0.769 CA 1.525 14 residues pruned to eliminate duplicates Z: 33 31.267 2.085 0.769 0.674 0.875 0.688 CB 1.459 33 residues pruned to eliminate duplicates Z: 14 14.688 1.918 0.271 0.935 1.000 0.923 CA 1.165 13 residues pruned to eliminate duplicates Z: 14 20.511 1.936 0.845 0.902 0.923 0.385 CB 1.231 14 residues pruned to eliminate duplicates Z: 15 17.084 1.939 0.649 0.571 1.000 0.500 CB 1.334 13 residues pruned to eliminate duplicates Z: 39 37.604 1.941 0.853 0.806 0.921 0.711 CA 1.410 39 residues pruned to eliminate duplicates Z: 12 6.167 1.872 0.320 0.430 0.818 0.545 CB 0.989 12 residues pruned to eliminate duplicates Z: 14 19.084 1.884 0.652 0.776 0.923 0.615 CA 1.444 14 residues pruned to eliminate duplicates Z: 15 25.222 2.082 0.662 0.907 0.929 0.857 CA 1.491 15 residues pruned to eliminate duplicates Z: 9 4.039 1.520 0.999 0.201 0.625 0.375 N 1.072 Z: 18 26.788 2.036 0.957 0.927 1.000 0.824 CB 1.143 18 residues pruned to eliminate duplicates Z: 11 13.277 2.041 0.079 0.912 1.000 0.700 CA 1.350 11 residues pruned to eliminate duplicates Z: 13 18.878 1.714 0.898 0.887 1.000 0.667 CB 1.208 Z: 9 9.022 1.811 0.216 0.611 1.000 0.625 O 1.304 7 residues pruned to eliminate duplicates Z: 15 18.476 1.946 0.703 0.788 0.857 0.786 CB 1.349 15 residues pruned to eliminate duplicates Z: 16 31.484 1.965 0.832 0.906 1.000 0.867 CA 1.606 16 residues pruned to eliminate duplicates Z: 16 24.450 1.923 0.647 0.882 0.933 0.800 CA 1.546 16 residues pruned to eliminate duplicates Z: 13 16.246 1.825 0.632 0.898 1.000 0.917 CB 1.126 13 residues pruned to eliminate duplicates Z: 19 15.762 1.952 0.257 0.870 1.000 0.944 CA 1.105 17 residues pruned to eliminate duplicates Z: 23 11.654 1.864 0.282 0.326 0.864 0.455 CA 1.458 24 residues pruned to eliminate duplicates Z: 8 5.931 1.614 0.096 0.850 1.000 0.857 CB 0.938 8 residues pruned to eliminate duplicates Z: 14 16.221 1.948 0.566 0.789 0.923 0.846 CB 1.240 12 residues pruned to eliminate duplicates Z: 12 6.971 1.655 0.200 0.769 0.727 0.545 CB 1.146 12 residues pruned to eliminate duplicates Z: 22 40.331 2.017 1.073 0.919 1.000 0.571 CB 1.484 22 residues pruned to eliminate duplicates Z: 10 12.474 1.651 0.814 0.829 0.889 0.667 CA 1.176 10 residues pruned to eliminate duplicates Z: 12 13.440 1.747 0.303 0.886 1.000 0.909 CA 1.284 12 residues pruned to eliminate duplicates Z: 12 12.696 1.886 0.682 0.459 0.909 0.545 CB 1.383 12 residues pruned to eliminate duplicates Z: 15 6.998 1.749 0.243 0.492 0.857 0.571 CB 1.012 15 residues pruned to eliminate duplicates Z: 14 16.407 1.913 0.400 0.820 1.000 0.769 CB 1.288 14 residues pruned to eliminate duplicates Z: 7 16.279 1.973 0.648 0.787 1.000 0.667 CA 1.588 9 residues pruned to eliminate duplicates Z: 16 25.643 2.063 0.669 0.941 1.000 0.867 CB 1.334 17 residues pruned to eliminate duplicates Z: 19 23.500 1.751 0.835 0.926 1.000 0.444 CB 1.209 19 residues pruned to eliminate duplicates Z: 19 19.500 1.907 0.389 0.868 0.944 0.889 CB 1.343 19 residues pruned to eliminate duplicates Z: 13 25.533 1.942 0.890 0.911 1.000 0.750 CA 1.423 13 residues pruned to eliminate duplicates Z: 10 3.890 1.659 0.674 0.222 0.556 0.444 CB 1.164 Z: 12 12.175 1.886 0.288 0.852 1.000 0.909 CB 1.117 12 residues pruned to eliminate duplicates Z: 23 35.914 2.008 0.980 0.927 0.955 0.727 CB 1.413 23 residues pruned to eliminate duplicates Z: 7 4.929 1.834 0.617 0.378 0.667 0.667 CB 1.159 7 residues pruned to eliminate duplicates Z: 11 19.548 1.934 0.808 0.794 1.000 0.700 CA 1.367 11 residues pruned to eliminate duplicates Z: 31 10.685 1.788 0.315 0.312 0.833 0.533 CB 1.227 31 residues pruned to eliminate duplicates Z: 13 20.165 1.922 1.002 0.859 0.833 0.750 CB 1.336 13 residues pruned to eliminate duplicates Z: 8 6.239 1.735 0.288 0.693 0.714 0.571 CB 1.238 8 residues pruned to eliminate duplicates Z: 10 14.437 1.690 1.170 0.856 0.778 0.333 CA 1.244 8 residues pruned to eliminate duplicates Z: 13 16.143 1.941 0.620 0.859 0.917 0.833 CB 1.190 16 residues pruned to eliminate duplicates Z: 11 4.831 1.727 0.474 0.355 0.700 0.500 CB 1.003 11 residues pruned to eliminate duplicates Z: 16 26.622 1.937 0.568 0.934 1.000 1.000 CA 1.578 16 residues pruned to eliminate duplicates Z: 7 6.249 1.797 0.288 0.498 1.000 0.833 CB 1.104 Z: 11 12.972 1.872 0.252 0.762 1.000 0.600 N 1.387 11 residues pruned to eliminate duplicates Z: 9 8.532 1.508 0.479 0.891 1.000 0.750 CB 0.972 9 residues pruned to eliminate duplicates Z: 17 4.699 1.654 0.286 0.165 0.688 0.438 CA 1.208 17 residues pruned to eliminate duplicates Z: 18 32.843 2.134 0.821 0.900 1.000 0.882 CB 1.464 18 residues pruned to eliminate duplicates Z: 12 20.431 1.875 0.845 0.865 0.909 0.364 CA 1.435 12 residues pruned to eliminate duplicates Z: 17 6.653 1.699 0.332 0.491 0.750 0.375 CB 0.989 Z: 17 18.204 1.769 0.552 0.914 1.000 0.875 CB 1.172 17 residues pruned to eliminate duplicates Z: 6 3.441 1.524 -0.078 0.450 1.000 0.800 CA 1.152 Z: 17 15.782 1.786 0.529 0.852 0.938 0.688 CB 1.140 17 residues pruned to eliminate duplicates Z: 9 6.361 1.550 0.327 0.783 0.875 0.500 CB 0.975 9 residues pruned to eliminate duplicates Z: 9 8.736 1.594 0.309 0.860 1.000 0.625 CB 1.088 9 residues pruned to eliminate duplicates Z: 15 18.241 1.663 0.604 0.884 1.000 0.714 CA 1.321 13 residues pruned to eliminate duplicates Z: 7 5.967 1.613 0.238 0.770 0.833 0.667 CA 1.153 7 residues pruned to eliminate duplicates Z: 20 20.782 1.942 0.467 0.700 0.947 0.842 CA 1.472 20 residues pruned to eliminate duplicates Z: 7 5.151 1.940 0.198 0.644 0.833 0.333 CB 0.949 7 residues pruned to eliminate duplicates Z: 18 12.208 1.813 0.353 0.408 1.000 0.765 CB 1.329 Z: 7 7.736 1.833 0.422 0.655 0.833 0.667 CA 1.260 7 residues pruned to eliminate duplicates Z: 8 8.373 1.644 0.369 0.900 1.000 0.857 CB 1.004 Z: 8 8.928 1.592 0.389 0.758 1.000 0.571 C 1.213 Z: 6 2.248 1.509 0.085 0.308 0.800 0.400 CB 0.950 Z: 12 17.852 2.014 0.394 0.909 1.000 1.000 CA 1.361 12 residues pruned to eliminate duplicates Z: 8 8.646 1.671 0.266 0.883 1.000 0.857 CB 1.116 8 residues pruned to eliminate duplicates Z: 18 7.144 1.821 0.385 0.340 0.941 0.294 CB 0.869 Z: 15 23.046 2.022 1.072 0.772 0.857 0.643 CB 1.348 15 residues pruned to eliminate duplicates Z: 19 23.755 1.736 0.677 0.920 0.944 0.722 CA 1.434 19 residues pruned to eliminate duplicates Z: 23 42.823 2.055 1.300 0.947 1.000 0.591 CB 1.335 23 residues pruned to eliminate duplicates Z: 6 6.437 1.762 0.342 0.627 1.000 0.800 CA 1.080 6 residues pruned to eliminate duplicates Z: 28 21.315 1.987 0.448 0.549 0.926 0.667 CB 1.468 27 residues pruned to eliminate duplicates Z: 10 7.911 1.766 0.367 0.402 1.000 0.667 CA 1.211 9 residues pruned to eliminate duplicates Z: 13 21.585 1.878 0.727 0.903 1.000 0.917 CA 1.369 13 residues pruned to eliminate duplicates Z: 16 10.286 1.773 0.308 0.889 0.867 0.600 CB 0.951 16 residues pruned to eliminate duplicates Z: 16 20.731 1.975 0.339 0.783 1.000 0.867 CA 1.577 16 residues pruned to eliminate duplicates Z: 8 3.323 1.374 0.524 0.315 0.714 0.571 CB 1.031 Z: 8 10.029 1.602 0.331 0.894 1.000 0.857 CB 1.275 8 residues pruned to eliminate duplicates Z: 15 21.752 1.841 1.173 0.883 0.857 0.643 CB 1.226 14 residues pruned to eliminate duplicates Z: 15 17.287 1.751 0.599 0.908 1.000 0.786 CB 1.172 13 residues pruned to eliminate duplicates Z: 10 17.175 1.653 1.039 0.824 1.000 0.556 CB 1.283 9 residues pruned to eliminate duplicates Z: 6 2.286 1.644 0.421 0.298 0.600 0.600 CA 0.914 6 residues pruned to eliminate duplicates Z: 18 22.683 1.808 0.603 0.923 1.000 0.765 CB 1.334 18 residues pruned to eliminate duplicates Z: 12 10.918 1.589 0.691 0.845 0.818 0.636 CA 1.113 12 residues pruned to eliminate duplicates Z: 37 22.535 1.897 0.660 0.466 0.944 0.611 CB 1.307 37 residues pruned to eliminate duplicates Z: 8 3.789 1.763 0.094 0.380 0.714 0.429 CB 1.181 Z: 10 18.348 1.909 0.396 0.890 1.000 0.889 CA 1.651 10 residues pruned to eliminate duplicates Z: 10 7.109 1.674 0.472 0.363 0.889 0.444 CA 1.254 10 residues pruned to eliminate duplicates Z: 7 5.816 1.678 0.491 0.424 0.833 0.500 CB 1.232 13 residues pruned to eliminate duplicates Z: 9 8.962 1.548 0.486 0.882 1.000 0.750 CB 0.997 9 residues pruned to eliminate duplicates Z: 8 8.140 1.634 0.943 0.818 0.857 0.571 N 0.858 7 residues pruned to eliminate duplicates Z: 21 7.886 1.572 0.573 0.459 0.700 0.500 CB 1.062 21 residues pruned to eliminate duplicates Z: 14 23.823 1.947 0.907 0.869 1.000 0.615 CA 1.300 14 residues pruned to eliminate duplicates Z: 9 11.166 1.794 0.392 0.713 1.000 0.500 CB 1.304 10 residues pruned to eliminate duplicates Z: 64 27.509 1.884 0.678 0.603 0.873 0.397 CB 1.138 49 residues pruned to eliminate duplicates Z: 9 2.119 1.447 0.159 0.219 0.625 0.250 CB 0.994 Z: 15 32.635 2.069 0.992 0.915 1.000 0.571 CA 1.495 15 residues pruned to eliminate duplicates Z: 7 3.226 1.473 0.081 0.470 0.833 0.167 CB 1.023 Z: 33 22.190 1.909 0.583 0.740 0.812 0.531 CB 1.289 33 residues pruned to eliminate duplicates Z: 6 5.696 1.665 0.467 0.498 0.800 0.800 N 1.307 Z: 18 23.554 1.812 0.598 0.914 1.000 0.647 CB 1.395 18 residues pruned to eliminate duplicates Z: 9 5.284 1.480 0.571 0.437 0.750 0.500 N 1.144 8 residues pruned to eliminate duplicates Z: 12 9.593 1.424 0.276 0.815 1.000 0.818 C 1.211 9 residues pruned to eliminate duplicates Z: 11 12.184 2.027 0.508 0.410 1.000 0.700 CB 1.385 9 residues pruned to eliminate duplicates Z: 11 3.391 1.643 0.036 0.238 0.900 0.600 CB 0.948 Z: 20 14.293 1.792 0.694 0.528 0.842 0.474 CB 1.249 17 residues pruned to eliminate duplicates Z: 12 9.835 1.608 0.738 0.366 0.909 0.455 CB 1.348 12 residues pruned to eliminate duplicates Z: 16 3.361 1.584 0.324 0.329 0.733 0.467 CB 0.681 Z: 6 2.528 1.553 0.114 0.502 0.800 0.600 CB 0.816 Z: 24 21.186 2.005 0.507 0.552 0.957 0.739 CB 1.453 24 residues pruned to eliminate duplicates Z: 6 3.795 1.797 0.363 0.498 0.800 0.600 CA 0.868 Z: 19 15.954 1.681 0.362 0.892 0.944 0.556 CB 1.249 19 residues pruned to eliminate duplicates Z: 6 4.136 1.368 0.131 0.767 1.000 0.400 CB 0.944 Z: 11 16.566 1.803 0.766 0.867 0.900 0.800 CB 1.338 11 residues pruned to eliminate duplicates Z: 19 9.237 1.626 0.307 0.311 0.944 0.556 CB 1.338 23 residues pruned to eliminate duplicates Z: 13 9.948 1.909 0.520 0.571 0.833 0.417 CB 1.109 8 residues pruned to eliminate duplicates Z: 21 12.647 1.927 0.244 0.410 0.950 0.650 CA 1.365 22 residues pruned to eliminate duplicates Z: 14 21.944 1.861 1.032 0.907 0.923 0.615 CB 1.239 14 residues pruned to eliminate duplicates Z: 12 24.483 2.205 0.787 0.835 1.000 0.909 CA 1.403 12 residues pruned to eliminate duplicates Z: 9 13.854 1.950 0.781 0.852 0.875 0.375 CB 1.191 9 residues pruned to eliminate duplicates Z: 15 7.529 1.775 0.200 0.379 0.857 0.571 CB 1.255 15 residues pruned to eliminate duplicates Z: 9 15.335 1.892 0.860 0.835 0.875 0.625 CB 1.319 9 residues pruned to eliminate duplicates Z: 19 7.656 1.683 0.508 0.350 0.722 0.444 CB 1.158 21 residues pruned to eliminate duplicates Z: 11 18.921 1.987 0.905 0.901 0.900 0.500 CB 1.254 11 residues pruned to eliminate duplicates Z: 26 19.292 1.850 0.521 0.633 0.920 0.680 CB 1.316 24 residues pruned to eliminate duplicates Z: 12 8.078 1.774 0.390 0.308 0.909 0.636 CB 1.345 12 residues pruned to eliminate duplicates Z: 14 20.519 1.887 0.613 0.903 1.000 0.769 CB 1.332 14 residues pruned to eliminate duplicates Z: 7 3.200 1.645 -0.184 0.340 0.833 0.500 CA 1.390 Z: 24 10.740 1.783 0.217 0.347 0.913 0.565 CB 1.335 8 residues pruned to eliminate duplicates Z: 27 19.803 1.959 0.362 0.599 0.923 0.808 CA 1.436 25 residues pruned to eliminate duplicates Z: 18 16.540 1.696 0.499 0.892 0.882 0.588 CB 1.285 18 residues pruned to eliminate duplicates Z: 8 9.402 1.870 0.513 0.697 0.857 0.429 CB 1.224 Z: 13 14.937 1.876 0.401 0.871 1.000 0.833 CB 1.197 13 residues pruned to eliminate duplicates Z: 12 6.257 1.736 0.795 0.464 0.727 0.182 CB 0.864 12 residues pruned to eliminate duplicates Z: 8 15.049 2.084 0.672 0.583 1.000 0.571 CA 1.507 8 residues pruned to eliminate duplicates Z: 14 14.098 1.798 0.526 0.860 0.923 0.769 CB 1.136 15 residues pruned to eliminate duplicates Z: 7 4.609 1.200 0.432 0.749 1.000 0.667 CA 0.877 6 residues pruned to eliminate duplicates Z: 6 4.173 1.699 0.207 0.479 0.800 0.400 O 1.163 Z: 13 31.621 2.151 0.974 0.916 1.000 0.500 CB 1.518 13 residues pruned to eliminate duplicates Z: 8 8.297 2.092 0.187 0.493 0.857 0.857 CA 1.484 8 residues pruned to eliminate duplicates Z: 12 11.246 1.442 0.603 0.840 1.000 0.545 CB 1.095 Z: 12 14.022 1.805 0.492 0.881 0.909 0.727 CA 1.250 12 residues pruned to eliminate duplicates Z: 22 9.683 1.787 0.421 0.407 0.857 0.476 CB 1.069 31 residues pruned to eliminate duplicates Z: 14 21.175 2.021 0.563 0.884 0.923 0.846 CA 1.455 14 residues pruned to eliminate duplicates Z: 8 4.409 1.398 0.830 0.386 0.714 0.286 CB 1.030 Z: 11 8.347 1.817 0.578 0.410 0.900 0.400 CB 1.124 10 residues pruned to eliminate duplicates Z: 6 12.059 1.717 0.646 0.816 1.000 0.600 N 1.450 7 residues pruned to eliminate duplicates Z: 7 10.642 1.909 0.730 0.705 1.000 0.833 CB 1.091 12 residues pruned to eliminate duplicates Z: 18 20.109 1.999 0.561 0.904 0.941 0.824 CA 1.183 18 residues pruned to eliminate duplicates Z: 32 13.584 1.895 0.448 0.405 0.839 0.355 CB 1.172 33 residues pruned to eliminate duplicates Z: 7 3.475 1.515 0.717 0.342 0.833 0.500 N 0.777 7 residues pruned to eliminate duplicates Z: 7 2.479 1.482 0.262 0.234 0.833 0.333 CB 0.884 Z: 40 20.066 1.969 0.533 0.469 0.897 0.538 CB 1.223 77 residues pruned to eliminate duplicates Z: 15 26.454 2.051 0.750 0.910 1.000 1.000 CA 1.398 15 residues pruned to eliminate duplicates Z: 6 3.288 1.657 0.655 0.616 0.400 0.400 CB 1.202 6 residues pruned to eliminate duplicates Z: 8 2.707 1.423 -0.139 0.481 0.857 0.714 CB 0.992 Z: 18 7.719 1.632 0.448 0.290 0.765 0.412 N 1.312 18 residues pruned to eliminate duplicates Z: 25 25.394 2.007 0.544 0.692 0.917 0.875 CB 1.531 25 residues pruned to eliminate duplicates Z: 6 4.074 1.339 0.711 0.716 0.800 0.600 CB 0.817 Z: 9 2.440 1.600 -0.297 0.416 0.625 0.375 N 1.340 9 residues pruned to eliminate duplicates Z: 19 9.370 1.643 0.461 0.535 0.889 0.611 CB 1.000 19 residues pruned to eliminate duplicates Z: 6 4.991 1.783 0.156 0.565 0.800 0.400 CB 1.270 Z: 12 15.677 1.962 0.544 0.749 1.000 1.000 CA 1.249 12 residues pruned to eliminate duplicates Z: 9 4.408 1.669 0.179 0.469 0.875 0.625 CB 0.934 9 residues pruned to eliminate duplicates Z: 16 32.869 1.916 0.928 0.911 1.000 0.600 CA 1.628 30 residues pruned to eliminate duplicates Z: 19 17.354 2.015 0.467 0.708 0.889 0.611 CB 1.289 19 residues pruned to eliminate duplicates Z: 9 9.199 1.520 0.684 0.835 1.000 0.875 CB 0.952 9 residues pruned to eliminate duplicates Z: 12 11.076 1.991 0.416 0.390 0.909 0.727 CB 1.465 Z: 16 9.603 1.853 0.616 0.382 0.933 0.600 CB 1.006 18 residues pruned to eliminate duplicates Z: 12 13.474 1.709 0.586 0.835 0.909 0.818 CA 1.235 12 residues pruned to eliminate duplicates Z: 6 3.028 1.559 0.600 0.344 0.600 0.400 CB 1.072 Z: 13 15.811 1.721 0.545 0.844 0.917 0.667 CB 1.393 13 residues pruned to eliminate duplicates Z: 12 5.743 1.601 0.406 0.268 0.727 0.273 CB 1.376 12 residues pruned to eliminate duplicates Z: 6 2.186 1.547 -0.012 0.441 0.800 0.600 CB 0.849 Z: 14 16.795 1.895 0.428 0.840 0.923 0.769 CB 1.392 14 residues pruned to eliminate duplicates Z: 16 25.801 1.940 1.018 0.914 1.000 0.467 CB 1.203 16 residues pruned to eliminate duplicates Z: 7 7.656 1.637 0.663 0.882 1.000 0.833 CB 0.831 7 residues pruned to eliminate duplicates Z: 13 20.375 1.840 0.628 0.908 1.000 0.833 CA 1.395 15 residues pruned to eliminate duplicates Z: 16 7.952 1.624 0.576 0.556 0.867 0.533 CB 0.876 16 residues pruned to eliminate duplicates Z: 6 3.145 1.276 -0.094 0.787 0.800 0.800 CA 1.182 Z: 15 7.976 1.730 0.384 0.384 0.929 0.500 CB 1.085 15 residues pruned to eliminate duplicates Z: 18 21.781 1.773 0.656 0.898 1.000 0.765 CB 1.287 18 residues pruned to eliminate duplicates Z: 7 2.331 1.257 0.656 0.436 1.000 0.667 CB 0.489 Z: 16 22.327 1.887 0.403 0.933 1.000 0.933 CA 1.520 16 residues pruned to eliminate duplicates Z: 7 2.782 1.330 -0.178 0.519 1.000 0.667 N 1.020 Z: 20 20.699 1.631 0.629 0.877 0.947 0.842 N 1.371 20 residues pruned to eliminate duplicates Z: 6 7.157 1.895 0.002 0.592 1.000 0.600 CB 1.544 Z: 12 9.548 1.814 0.296 0.913 1.000 1.000 CB 0.866 12 residues pruned to eliminate duplicates Z: 6 8.803 1.690 0.680 0.682 1.000 0.800 CB 1.173 6 residues pruned to eliminate duplicates Z: 7 4.107 1.640 0.117 0.512 0.833 0.833 CB 1.085 5 residues pruned to eliminate duplicates Z: 29 16.297 1.844 0.416 0.479 0.857 0.714 CB 1.405 26 residues pruned to eliminate duplicates Z: 6 5.062 1.408 1.058 0.494 0.800 0.400 N 0.982 6 1.906 1.515 0.003 0.417 0.600 0.600 O 1.019 ? Z: 18 16.984 1.742 0.457 0.918 1.000 0.941 CB 1.144 18 residues pruned to eliminate duplicates Z: 8 7.978 1.639 0.439 0.876 1.000 0.857 CB 0.929 8 residues pruned to eliminate duplicates Z: 15 15.105 1.640 0.512 0.860 0.929 0.714 CB 1.290 15 residues pruned to eliminate duplicates Z: 8 4.421 1.557 0.565 0.350 0.857 0.571 N 0.942 Z: 9 4.487 1.454 0.247 0.506 0.875 0.500 CB 0.994 Z: 7 2.292 1.409 0.257 0.284 0.833 0.500 CB 0.809 Z: 15 31.966 2.002 1.057 0.921 0.929 0.643 CB 1.571 15 residues pruned to eliminate duplicates Z: 15 9.441 1.672 0.360 0.428 0.929 0.571 CB 1.287 14 residues pruned to eliminate duplicates Z: 26 26.974 1.905 0.974 0.778 0.960 0.720 CB 1.169 19 residues pruned to eliminate duplicates Z: 19 19.552 1.916 0.296 0.910 1.000 1.000 CB 1.317 19 residues pruned to eliminate duplicates Z: 14 19.559 1.889 0.706 0.783 1.000 0.846 CA 1.311 15 residues pruned to eliminate duplicates Z: 6 5.909 1.344 0.825 0.737 1.000 0.600 CB 0.871 Z: 14 6.072 1.627 0.172 0.279 0.923 0.538 CB 1.228 14 residues pruned to eliminate duplicates Z: 18 28.350 1.977 0.813 0.934 1.000 1.000 CB 1.337 18 residues pruned to eliminate duplicates Z: 20 17.463 1.985 0.456 0.566 1.000 0.895 CA 1.300 20 residues pruned to eliminate duplicates Z: 18 16.464 1.665 0.461 0.894 0.941 0.824 CA 1.251 18 residues pruned to eliminate duplicates Z: 14 12.899 1.634 0.596 0.799 0.923 0.308 CB 1.143 14 residues pruned to eliminate duplicates Z: 16 13.756 1.918 0.234 0.783 0.933 0.867 CA 1.253 16 residues pruned to eliminate duplicates Z: 17 17.114 1.974 0.054 0.946 1.000 1.000 CB 1.423 17 residues pruned to eliminate duplicates Z: 16 35.593 2.049 1.161 0.950 1.000 0.467 CA 1.432 16 residues pruned to eliminate duplicates Z: 6 5.175 1.297 0.438 0.826 1.000 0.800 CB 0.936 7 residues pruned to eliminate duplicates 6 1.991 1.099 0.519 0.525 0.800 0.600 O 0.651 ? Z: 15 13.713 1.936 0.573 0.417 0.857 0.500 CA 1.531 12 residues pruned to eliminate duplicates Z: 7 7.877 1.814 0.852 0.809 0.833 0.667 CB 0.877 7 residues pruned to eliminate duplicates Z: 8 2.654 1.384 0.048 0.403 0.714 0.714 CB 1.071 Z: 6 6.401 1.886 -0.064 0.675 1.000 0.800 CA 1.379 6 1.180 1.404 0.406 0.485 0.800 0.400 CB 0.339 ? Z: 28 22.753 1.983 0.616 0.563 0.963 0.741 CB 1.334 28 residues pruned to eliminate duplicates Z: 16 19.664 1.956 0.551 0.688 0.933 0.733 CA 1.509 16 residues pruned to eliminate duplicates Z: 10 9.334 1.608 0.459 0.774 0.889 0.778 O 1.171 10 residues pruned to eliminate duplicates Z: 13 9.779 1.654 0.463 0.528 0.917 0.667 CB 1.238 5 residues pruned to eliminate duplicates Z: 19 21.492 1.715 0.722 0.893 1.000 0.722 CB 1.232 19 residues pruned to eliminate duplicates Z: 10 8.472 2.069 0.456 0.413 0.667 0.444 N 1.540 10 residues pruned to eliminate duplicates Z: 11 12.739 1.500 0.523 0.857 1.000 0.800 O 1.300 9 residues pruned to eliminate duplicates Z: 26 20.503 1.972 0.390 0.647 0.920 0.800 CA 1.417 26 residues pruned to eliminate duplicates Z: 6 2.829 1.303 0.169 0.287 1.000 0.600 N 1.055 Z: 16 10.230 1.853 0.503 0.387 0.933 0.467 CB 1.145 25 residues pruned to eliminate duplicates Z: 7 5.542 1.591 0.301 0.863 0.833 0.667 CB 0.962 7 residues pruned to eliminate duplicates Z: 9 7.721 1.547 0.329 0.918 1.000 1.000 CB 0.936 9 residues pruned to eliminate duplicates Z: 6 10.059 1.668 0.534 0.789 1.000 0.600 N 1.364 6 residues pruned to eliminate duplicates Z: 27 22.346 2.012 0.509 0.540 0.962 0.654 CB 1.444 27 residues pruned to eliminate duplicates Z: 12 12.144 1.871 0.679 0.847 0.909 0.818 CB 0.952 13 residues pruned to eliminate duplicates Z: 7 5.069 1.769 0.699 0.529 0.667 0.500 CA 1.004 6 residues pruned to eliminate duplicates Z: 24 13.918 1.787 0.518 0.518 0.957 0.609 CB 1.099 19 residues pruned to eliminate duplicates Z: 8 6.406 1.520 0.605 0.557 1.000 0.714 CA 0.939 Z: 16 22.724 1.731 0.772 0.907 0.933 0.800 N 1.456 16 residues pruned to eliminate duplicates Z: 8 7.083 1.575 0.809 0.494 0.857 0.286 CB 1.103 6 residues pruned to eliminate duplicates Z: 7 5.520 1.552 0.690 0.712 0.833 0.333 CB 0.851 7 residues pruned to eliminate duplicates Z: 14 15.703 1.855 0.763 0.729 0.923 0.538 CB 1.175 14 residues pruned to eliminate duplicates Z: 14 10.678 1.541 0.506 0.755 0.846 0.615 CB 1.202 14 residues pruned to eliminate duplicates Z: 14 8.576 1.854 0.134 0.459 1.000 0.769 CB 1.180 14 residues pruned to eliminate duplicates Z: 6 4.259 1.546 0.480 0.196 1.000 0.400 CA 1.196 6 residues pruned to eliminate duplicates Z: 12 15.192 1.900 0.803 0.829 0.909 0.636 CB 1.107 12 residues pruned to eliminate duplicates Z: 12 10.122 1.850 0.342 0.644 0.909 0.636 CB 1.181 12 residues pruned to eliminate duplicates Z: 18 17.956 1.723 0.654 0.880 0.882 0.765 CB 1.255 18 residues pruned to eliminate duplicates Z: 8 3.965 1.296 0.231 0.699 0.857 0.571 CB 0.914 Z: 50 27.051 1.930 0.666 0.507 0.857 0.551 CB 1.392 50 residues pruned to eliminate duplicates Z: 9 10.941 1.565 0.496 0.860 1.000 0.625 CB 1.216 9 residues pruned to eliminate duplicates 9 1.554 1.341 0.344 0.472 0.750 0.375 CB 0.418 ? Z: 6 6.780 1.657 0.390 0.730 1.000 0.800 CB 1.070 6 residues pruned to eliminate duplicates Z: 31 20.834 1.981 0.537 0.546 0.933 0.567 CB 1.280 31 residues pruned to eliminate duplicates Z: 10 17.790 1.703 0.866 0.821 1.000 0.667 N 1.413 10 residues pruned to eliminate duplicates Z: 48 29.642 1.889 0.564 0.598 0.936 0.553 CB 1.423 54 residues pruned to eliminate duplicates 6 1.772 1.397 -0.102 0.453 0.800 0.800 N 0.829 ? Using tripeptides from previous cycle as seeds Z: 12 18.115 1.978 0.528 0.864 0.909 0.909 CB 1.457 12 residues pruned to eliminate duplicates Z: 13 19.183 2.004 0.670 0.893 1.000 1.000 CB 1.188 13 residues pruned to eliminate duplicates Z: 11 14.676 2.023 0.545 0.814 0.900 0.800 CB 1.256 11 residues pruned to eliminate duplicates Z: 12 23.338 2.051 0.844 0.893 0.909 0.545 CB 1.469 12 residues pruned to eliminate duplicates Z: 8 18.613 2.093 0.779 0.897 1.000 0.571 CB 1.352 8 residues pruned to eliminate duplicates Z: 13 20.234 1.999 0.731 0.899 1.000 0.750 CB 1.207 13 residues pruned to eliminate duplicates Z: 13 20.221 1.983 1.016 0.767 0.917 0.583 CB 1.258 13 residues pruned to eliminate duplicates Z: 12 18.143 2.017 0.840 0.751 0.909 0.364 CB 1.296 12 residues pruned to eliminate duplicates Z: 13 19.819 2.008 0.928 0.767 0.917 0.667 CB 1.272 13 residues pruned to eliminate duplicates Z: 12 23.313 2.031 0.845 0.906 0.909 0.727 CB 1.468 12 residues pruned to eliminate duplicates Z: 13 19.806 2.041 0.867 0.846 0.833 0.833 CB 1.338 13 residues pruned to eliminate duplicates Z: 16 16.889 1.816 0.766 0.781 0.933 0.267 CB 1.137 16 residues pruned to eliminate duplicates Z: 13 21.851 1.996 0.900 0.924 0.917 0.917 CB 1.275 13 residues pruned to eliminate duplicates Z: 8 4.424 1.838 -0.003 0.567 1.000 0.857 CB 0.855 Z: 6 8.367 1.962 0.515 0.616 1.000 0.600 CB 1.128 7 residues pruned to eliminate duplicates Z: 6 6.043 1.936 0.184 0.446 1.000 0.400 CA 1.247 6 residues pruned to eliminate duplicates Z: 20 12.191 1.825 0.431 0.481 0.842 0.368 CB 1.297 16 residues pruned to eliminate duplicates Z: 9 9.555 1.663 0.192 0.857 1.000 0.875 CB 1.256 6 residues pruned to eliminate duplicates Z: 6 6.686 1.872 0.183 0.764 0.800 0.600 CA 1.335 7 residues pruned to eliminate duplicates Z: 16 18.206 1.979 0.459 0.800 0.933 0.600 CA 1.342 16 residues pruned to eliminate duplicates Z: 17 16.725 1.992 0.355 0.681 0.938 0.688 CB 1.400 26 residues pruned to eliminate duplicates Z: 13 20.307 1.963 0.531 0.876 1.000 0.667 CB 1.418 13 residues pruned to eliminate duplicates Z: 17 13.972 1.855 0.301 0.669 0.938 0.688 CB 1.320 17 residues pruned to eliminate duplicates Z: 17 15.951 1.991 0.329 0.643 0.875 0.812 CB 1.507 17 residues pruned to eliminate duplicates Z: 14 19.749 2.048 0.662 0.773 0.923 0.769 CB 1.370 16 residues pruned to eliminate duplicates Z: 13 23.078 2.027 0.877 0.854 1.000 0.750 CB 1.294 13 residues pruned to eliminate duplicates Z: 17 15.157 1.975 0.370 0.610 0.938 0.500 CB 1.346 17 residues pruned to eliminate duplicates Z: 15 19.946 2.091 0.669 0.711 0.857 0.500 CB 1.472 15 residues pruned to eliminate duplicates Z: 17 21.708 2.068 0.601 0.657 0.938 0.375 CB 1.512 17 residues pruned to eliminate duplicates Z: 9 13.737 1.948 1.221 0.785 0.750 0.375 CB 1.165 9 residues pruned to eliminate duplicates Z: 16 20.967 2.016 0.725 0.667 0.933 0.533 CB 1.429 16 residues pruned to eliminate duplicates Z: 19 16.795 1.950 0.565 0.575 0.778 0.500 CA 1.550 19 residues pruned to eliminate duplicates Z: 18 21.348 2.000 0.823 0.620 0.824 0.353 CB 1.539 18 residues pruned to eliminate duplicates Z: 6 2.813 1.490 0.547 0.404 0.800 0.600 CA 0.754 6 residues pruned to eliminate duplicates Z: 6 2.022 1.747 0.927 0.403 0.600 0.600 CA 0.496 6 residues pruned to eliminate duplicates Z: 24 12.056 1.813 0.308 0.355 0.870 0.478 CB 1.426 24 residues pruned to eliminate duplicates Z: 6 4.048 1.267 0.623 0.436 1.000 0.600 CA 0.940 6 residues pruned to eliminate duplicates Z: 22 16.600 1.924 0.359 0.410 0.952 0.619 CB 1.598 24 residues pruned to eliminate duplicates Z: 7 5.874 1.594 0.395 0.394 1.000 0.500 CA 1.206 7 residues pruned to eliminate duplicates Z: 12 10.663 1.772 0.513 0.408 0.909 0.545 CB 1.453 12 residues pruned to eliminate duplicates Z: 33 12.672 1.776 0.405 0.316 0.844 0.406 CB 1.304 32 residues pruned to eliminate duplicates Z: 6 5.811 1.871 0.556 0.330 1.000 0.600 CA 1.075 6 residues pruned to eliminate duplicates Z: 19 7.724 1.841 0.107 0.291 0.833 0.389 CB 1.355 19 residues pruned to eliminate duplicates Z: 16 8.670 1.864 0.179 0.372 0.800 0.200 CA 1.460 11 residues pruned to eliminate duplicates Z: 6 6.480 2.086 -0.010 0.468 1.000 0.600 CA 1.448 6 residues pruned to eliminate duplicates Z: 15 7.061 1.903 0.220 0.200 0.786 0.357 CB 1.478 15 residues pruned to eliminate duplicates Z: 14 4.358 1.673 0.308 0.235 0.615 0.231 N 1.222 14 residues pruned to eliminate duplicates Z: 17 5.996 1.765 0.417 0.175 0.688 0.312 CB 1.291 17 residues pruned to eliminate duplicates Z: 27 12.378 1.744 0.354 0.427 0.808 0.423 CB 1.374 31 residues pruned to eliminate duplicates Z: 16 12.904 1.553 0.606 0.715 0.867 0.533 CB 1.269 16 residues pruned to eliminate duplicates Z: 30 14.451 1.788 0.329 0.350 0.862 0.379 CA 1.541 30 residues pruned to eliminate duplicates Z: 16 14.456 1.654 0.507 0.721 0.867 0.467 N 1.415 16 residues pruned to eliminate duplicates Z: 15 11.812 1.715 0.523 0.635 0.714 0.500 CB 1.491 15 residues pruned to eliminate duplicates Z: 15 15.858 1.602 0.669 0.721 0.929 0.357 N 1.397 15 residues pruned to eliminate duplicates Z: 34 20.170 1.779 0.520 0.474 0.879 0.485 CB 1.517 35 residues pruned to eliminate duplicates Z: 16 14.413 1.540 0.629 0.720 0.933 0.533 N 1.302 16 residues pruned to eliminate duplicates Z: 22 9.723 1.722 0.364 0.369 0.762 0.238 CB 1.363 22 residues pruned to eliminate duplicates Z: 10 8.482 1.579 0.381 0.795 0.889 0.667 CB 1.127 10 residues pruned to eliminate duplicates Z: 8 11.441 1.647 0.850 0.690 1.000 0.571 N 1.193 7 residues pruned to eliminate duplicates Z: 14 10.202 1.629 0.620 0.629 0.692 0.462 CA 1.372 14 residues pruned to eliminate duplicates Z: 16 9.181 1.564 0.836 0.434 0.867 0.200 N 1.020 16 residues pruned to eliminate duplicates Z: 35 18.583 1.790 0.435 0.488 0.824 0.441 CA 1.525 35 residues pruned to eliminate duplicates Z: 18 22.276 2.070 0.588 0.712 0.941 0.765 CB 1.440 18 residues pruned to eliminate duplicates Z: 16 24.835 2.066 0.808 0.759 1.000 0.667 CB 1.363 18 residues pruned to eliminate duplicates Z: 15 23.551 1.956 0.864 0.694 1.000 0.786 CB 1.446 15 residues pruned to eliminate duplicates Z: 22 21.670 2.030 0.638 0.604 0.952 0.524 CB 1.353 22 residues pruned to eliminate duplicates Z: 20 20.224 2.030 0.596 0.670 0.947 0.684 CB 1.292 20 residues pruned to eliminate duplicates Z: 19 22.045 2.064 0.568 0.686 0.944 0.722 CB 1.434 19 residues pruned to eliminate duplicates Z: 18 26.365 2.076 0.740 0.733 1.000 0.706 CB 1.436 18 residues pruned to eliminate duplicates Z: 18 26.469 2.058 0.717 0.743 1.000 0.824 CB 1.461 18 residues pruned to eliminate duplicates Z: 20 20.262 2.065 0.498 0.668 0.947 0.789 CB 1.359 20 residues pruned to eliminate duplicates Z: 18 23.406 2.070 0.621 0.700 0.941 0.765 CB 1.498 18 residues pruned to eliminate duplicates Z: 15 22.916 2.125 0.583 0.742 1.000 0.786 CB 1.465 15 residues pruned to eliminate duplicates Z: 18 23.202 2.043 0.681 0.717 0.941 0.706 CB 1.430 18 residues pruned to eliminate duplicates Z: 21 19.049 2.054 0.460 0.650 0.900 0.650 CB 1.372 21 residues pruned to eliminate duplicates Z: 19 21.759 2.026 0.593 0.692 0.944 0.556 CB 1.411 19 residues pruned to eliminate duplicates Z: 18 27.866 2.066 0.878 0.706 1.000 0.647 CB 1.445 17 residues pruned to eliminate duplicates Z: 16 17.886 1.952 0.654 0.759 0.867 0.667 CB 1.311 16 residues pruned to eliminate duplicates Z: 20 22.543 2.070 0.813 0.671 0.895 0.579 CB 1.315 20 residues pruned to eliminate duplicates Z: 17 12.462 1.859 0.184 0.558 1.000 0.688 CB 1.338 17 residues pruned to eliminate duplicates Z: 16 13.132 1.868 0.209 0.553 1.000 0.533 CA 1.425 16 residues pruned to eliminate duplicates Z: 12 9.526 1.536 0.575 0.622 0.909 0.818 CA 1.164 12 residues pruned to eliminate duplicates Z: 17 12.280 1.879 0.250 0.529 0.938 0.812 CA 1.355 17 residues pruned to eliminate duplicates Z: 16 13.786 1.869 0.392 0.557 0.933 0.867 CB 1.387 17 residues pruned to eliminate duplicates Z: 9 6.092 1.662 0.134 0.754 0.875 0.750 CB 1.041 9 residues pruned to eliminate duplicates Z: 18 10.982 1.853 0.205 0.512 0.941 0.765 CA 1.252 18 residues pruned to eliminate duplicates Z: 16 12.083 1.871 0.259 0.517 0.933 0.667 CA 1.395 16 residues pruned to eliminate duplicates Z: 17 14.064 1.867 0.278 0.551 1.000 0.812 CB 1.403 16 residues pruned to eliminate duplicates Z: 9 8.161 1.733 0.328 0.634 1.000 0.500 CB 1.106 9 residues pruned to eliminate duplicates Z: 7 2.705 1.425 0.283 0.248 0.833 0.500 CB 0.969 Z: 6 3.218 1.323 0.557 0.292 1.000 0.400 CB 0.882 7 residues pruned to eliminate duplicates Z: 7 2.838 1.317 0.539 0.212 0.833 0.500 O 0.964 Z: 6 2.523 1.340 0.204 0.428 0.800 0.800 O 0.941 6 residues pruned to eliminate duplicates Z: 11 21.028 1.841 0.640 0.885 1.000 0.500 N 1.591 11 residues pruned to eliminate duplicates Z: 16 16.341 1.811 0.561 0.604 0.933 0.400 CB 1.449 16 residues pruned to eliminate duplicates Z: 14 14.129 1.767 0.641 0.727 0.846 0.462 N 1.302 14 residues pruned to eliminate duplicates Z: 16 16.254 1.750 0.518 0.677 1.000 0.667 CB 1.342 16 residues pruned to eliminate duplicates Z: 15 16.674 1.755 0.827 0.666 0.857 0.571 N 1.391 15 residues pruned to eliminate duplicates Z: 14 14.649 1.777 0.459 0.836 0.923 0.538 CB 1.271 14 residues pruned to eliminate duplicates Z: 14 19.412 1.884 0.625 0.714 1.000 0.846 N 1.448 12 residues pruned to eliminate duplicates Z: 13 19.263 1.804 0.692 0.904 0.917 0.500 CA 1.416 13 residues pruned to eliminate duplicates Z: 15 19.014 1.766 0.952 0.680 0.929 0.286 N 1.345 15 residues pruned to eliminate duplicates Z: 16 17.852 1.781 0.715 0.624 0.933 0.667 N 1.439 19 residues pruned to eliminate duplicates Z: 13 18.051 1.770 0.650 0.749 1.000 0.417 N 1.429 13 residues pruned to eliminate duplicates Z: 19 17.541 1.716 0.781 0.588 0.944 0.444 CB 1.318 15 residues pruned to eliminate duplicates Z: 7 3.873 1.443 0.264 0.488 1.000 0.667 CB 0.878 5 residues pruned to eliminate duplicates Z: 6 3.497 1.579 0.302 0.321 0.800 0.400 N 1.158 6 residues pruned to eliminate duplicates Z: 9 10.099 1.857 0.233 0.594 1.000 0.750 CA 1.425 9 residues pruned to eliminate duplicates Z: 18 9.660 1.924 0.453 0.341 0.824 0.412 CB 1.211 20 residues pruned to eliminate duplicates 6 1.829 1.408 0.250 0.146 1.000 0.200 CB 0.719 ? 6 1.966 1.171 0.295 0.450 1.000 0.600 CA 0.610 ? Z: 8 8.691 1.622 0.610 0.894 1.000 0.714 CB 0.902 8 residues pruned to eliminate duplicates Z: 8 7.458 1.653 0.491 0.905 1.000 1.000 CB 0.814 8 residues pruned to eliminate duplicates Z: 7 7.198 1.640 0.723 0.895 1.000 0.833 CB 0.745 7 residues pruned to eliminate duplicates Z: 8 7.986 1.651 0.520 0.868 1.000 0.714 CB 0.879 8 residues pruned to eliminate duplicates Z: 13 5.406 1.607 -0.003 0.478 0.833 0.500 CB 1.195 8 residues pruned to eliminate duplicates Z: 6 5.527 1.643 0.023 0.776 1.000 0.600 CA 1.152 6 residues pruned to eliminate duplicates Z: 23 9.029 1.613 0.238 0.477 0.864 0.364 CB 1.142 23 residues pruned to eliminate duplicates Z: 17 10.555 1.672 0.529 0.607 0.875 0.375 CB 1.066 17 residues pruned to eliminate duplicates Z: 29 11.303 1.663 0.411 0.623 0.821 0.357 CB 0.987 29 residues pruned to eliminate duplicates Z: 17 16.521 1.744 0.869 0.846 0.938 0.500 CB 1.004 17 residues pruned to eliminate duplicates Z: 21 14.452 1.746 0.561 0.760 0.850 0.500 CB 1.107 21 residues pruned to eliminate duplicates Z: 28 17.062 1.827 0.454 0.511 0.963 0.519 CB 1.270 40 residues pruned to eliminate duplicates Z: 17 14.729 1.696 0.760 0.838 0.938 0.750 CB 0.983 17 residues pruned to eliminate duplicates Z: 21 9.960 1.747 0.154 0.712 0.800 0.500 CB 1.139 21 residues pruned to eliminate duplicates Z: 12 9.513 1.910 0.266 0.651 0.818 0.636 CB 1.259 12 residues pruned to eliminate duplicates Z: 14 11.638 1.789 0.516 0.693 0.846 0.615 CB 1.179 14 residues pruned to eliminate duplicates Z: 13 15.024 1.864 0.669 0.752 0.917 0.667 CB 1.214 13 residues pruned to eliminate duplicates Z: 14 10.942 1.793 0.748 0.624 0.692 0.462 CB 1.244 14 residues pruned to eliminate duplicates Z: 19 19.388 1.900 0.750 0.576 0.944 0.389 CB 1.353 19 residues pruned to eliminate duplicates Z: 25 17.127 1.778 0.484 0.677 0.917 0.542 CB 1.228 25 residues pruned to eliminate duplicates Z: 24 15.461 1.744 0.464 0.641 0.957 0.565 CB 1.156 24 residues pruned to eliminate duplicates Z: 26 14.084 1.791 0.318 0.658 0.880 0.600 CB 1.170 26 residues pruned to eliminate duplicates Z: 24 15.832 1.780 0.396 0.684 0.913 0.609 CB 1.229 24 residues pruned to eliminate duplicates Z: 20 9.164 1.823 0.289 0.364 0.789 0.474 CB 1.311 20 residues pruned to eliminate duplicates Z: 12 5.127 1.843 0.172 0.187 0.727 0.455 CB 1.433 12 residues pruned to eliminate duplicates Z: 11 4.025 1.788 0.084 0.189 0.700 0.300 N 1.361 11 residues pruned to eliminate duplicates Z: 13 6.101 1.836 0.147 0.187 0.833 0.583 CB 1.460 13 residues pruned to eliminate duplicates Z: 23 7.807 1.748 0.133 0.370 0.773 0.455 CB 1.250 23 residues pruned to eliminate duplicates Z: 15 6.206 1.722 0.174 0.210 0.857 0.500 CB 1.348 15 residues pruned to eliminate duplicates Z: 14 13.057 1.493 0.761 0.781 0.923 0.769 CA 1.165 9 residues pruned to eliminate duplicates Z: 13 14.629 1.598 0.777 0.908 1.000 0.833 CA 1.056 13 residues pruned to eliminate duplicates Z: 15 17.868 1.634 0.830 0.871 1.000 0.857 CA 1.165 16 residues pruned to eliminate duplicates Z: 10 5.736 1.380 0.811 0.753 0.889 0.333 CB 0.687 10 residues pruned to eliminate duplicates Z: 21 14.552 1.610 0.557 0.632 0.950 0.650 CB 1.207 21 residues pruned to eliminate duplicates Z: 11 15.592 1.690 0.928 0.891 1.000 0.700 CA 1.088 11 residues pruned to eliminate duplicates Z: 12 12.836 1.644 1.062 0.736 0.909 0.545 CA 1.016 12 residues pruned to eliminate duplicates Z: 10 15.410 1.707 1.067 0.833 0.889 0.556 CA 1.229 11 residues pruned to eliminate duplicates Z: 13 16.036 1.593 1.184 0.921 0.917 0.417 CA 1.021 12 residues pruned to eliminate duplicates Z: 11 17.109 1.622 1.172 0.840 1.000 0.600 CA 1.146 11 residues pruned to eliminate duplicates Z: 7 9.835 1.610 0.970 0.565 0.833 0.500 O 1.426 7 residues pruned to eliminate duplicates Z: 7 9.566 1.666 1.213 0.548 0.833 0.333 CA 1.212 7 residues pruned to eliminate duplicates Z: 9 13.489 1.707 1.114 0.486 1.000 0.375 CB 1.340 9 residues pruned to eliminate duplicates Z: 9 6.618 1.475 0.330 0.650 1.000 0.375 CA 1.037 6 residues pruned to eliminate duplicates Z: 19 17.628 1.694 0.484 0.854 0.889 0.722 CA 1.373 19 residues pruned to eliminate duplicates Z: 21 18.458 1.711 0.604 0.692 0.900 0.600 CB 1.402 21 residues pruned to eliminate duplicates Z: 21 17.595 1.655 0.666 0.806 0.800 0.700 CA 1.366 21 residues pruned to eliminate duplicates Z: 17 18.818 1.757 0.453 0.830 0.938 0.562 CB 1.478 17 residues pruned to eliminate duplicates Z: 18 19.184 1.743 0.660 0.763 0.882 0.647 CA 1.443 18 residues pruned to eliminate duplicates Z: 16 20.823 1.746 0.738 0.871 0.867 0.533 CA 1.491 16 residues pruned to eliminate duplicates Z: 19 18.052 1.711 0.766 0.772 0.833 0.444 CB 1.329 19 residues pruned to eliminate duplicates Z: 22 17.957 1.653 0.593 0.719 0.905 0.476 CA 1.349 22 residues pruned to eliminate duplicates Z: 17 19.595 1.761 0.755 0.826 0.875 0.438 CB 1.366 17 residues pruned to eliminate duplicates Z: 17 21.482 1.689 0.889 0.760 0.938 0.375 N 1.425 17 residues pruned to eliminate duplicates Z: 20 15.172 1.703 0.569 0.765 0.789 0.526 CB 1.304 20 residues pruned to eliminate duplicates Z: 17 17.831 1.717 0.748 0.772 0.875 0.500 CA 1.334 17 residues pruned to eliminate duplicates Z: 18 20.215 1.755 0.612 0.848 0.941 0.647 CA 1.367 18 residues pruned to eliminate duplicates Z: 17 18.257 1.661 0.972 0.840 0.938 0.375 N 1.109 17 residues pruned to eliminate duplicates Z: 20 22.204 1.653 0.872 0.875 0.895 0.316 CB 1.339 18 residues pruned to eliminate duplicates Z: 21 21.649 1.651 0.790 0.888 0.950 0.700 CB 1.242 21 residues pruned to eliminate duplicates Z: 19 18.111 1.680 0.797 0.888 0.833 0.444 CB 1.222 19 residues pruned to eliminate duplicates Z: 18 22.854 1.798 0.689 0.825 1.000 0.647 CB 1.377 18 residues pruned to eliminate duplicates Z: 18 25.192 1.813 0.746 0.875 1.000 0.824 CB 1.404 18 residues pruned to eliminate duplicates Z: 18 21.460 1.796 0.698 0.817 0.941 0.765 CB 1.376 18 residues pruned to eliminate duplicates Z: 18 21.185 1.814 0.734 0.872 0.941 0.529 CB 1.265 18 residues pruned to eliminate duplicates Z: 20 18.428 1.736 0.651 0.779 0.895 0.632 CB 1.289 20 residues pruned to eliminate duplicates Z: 19 22.133 1.776 0.744 0.816 0.944 0.667 CB 1.355 19 residues pruned to eliminate duplicates Z: 17 27.276 1.879 0.787 0.903 1.000 0.812 CB 1.448 17 residues pruned to eliminate duplicates Z: 17 26.854 1.865 0.706 0.928 1.000 0.625 CA 1.478 17 residues pruned to eliminate duplicates Z: 18 26.099 1.789 0.770 0.933 1.000 0.647 CB 1.396 18 residues pruned to eliminate duplicates Z: 14 19.782 1.872 0.814 0.824 0.846 0.769 CB 1.443 14 residues pruned to eliminate duplicates Z: 18 24.390 1.833 0.711 0.856 0.941 0.588 CA 1.478 18 residues pruned to eliminate duplicates Z: 18 26.645 1.842 0.889 0.912 0.941 0.765 CB 1.398 18 residues pruned to eliminate duplicates Z: 14 21.878 1.790 1.132 0.831 0.923 0.846 CB 1.294 14 residues pruned to eliminate duplicates Z: 18 23.020 1.779 0.921 0.825 0.941 0.353 CB 1.311 18 residues pruned to eliminate duplicates Z: 52 35.917 1.956 0.637 0.707 0.922 0.569 CB 1.412 52 residues pruned to eliminate duplicates Z: 21 20.488 1.753 0.866 0.761 0.900 0.450 CA 1.234 21 residues pruned to eliminate duplicates Z: 36 43.100 2.002 1.044 0.830 0.971 0.629 CB 1.378 36 residues pruned to eliminate duplicates Z: 42 43.970 1.942 0.978 0.830 0.976 0.659 CB 1.377 54 residues pruned to eliminate duplicates Z: 18 34.916 2.212 1.066 0.897 0.941 0.706 CB 1.410 18 residues pruned to eliminate duplicates Z: 17 35.953 2.209 0.991 0.905 1.000 0.688 CB 1.454 17 residues pruned to eliminate duplicates Z: 31 23.949 1.941 0.801 0.717 0.833 0.567 CB 1.234 31 residues pruned to eliminate duplicates Z: 19 28.186 2.193 0.702 0.834 1.000 0.667 CB 1.335 19 residues pruned to eliminate duplicates Z: 22 45.448 2.139 1.096 0.928 1.000 0.857 CB 1.549 23 residues pruned to eliminate duplicates Z: 22 38.616 2.046 0.973 0.907 1.000 0.810 CA 1.484 22 residues pruned to eliminate duplicates Z: 19 31.553 2.145 1.078 0.872 0.889 0.667 CB 1.367 19 residues pruned to eliminate duplicates Z: 24 39.454 2.053 1.014 0.895 1.000 0.739 CB 1.427 24 residues pruned to eliminate duplicates Z: 22 46.201 2.122 1.263 0.891 1.000 0.667 CA 1.509 21 residues pruned to eliminate duplicates Z: 24 40.246 1.999 1.122 0.927 1.000 0.696 CB 1.386 24 residues pruned to eliminate duplicates Z: 17 27.048 1.981 1.147 0.893 0.938 0.688 CB 1.218 17 residues pruned to eliminate duplicates Z: 24 39.995 2.015 1.204 0.861 1.000 0.652 CB 1.380 24 residues pruned to eliminate duplicates Z: 23 44.457 2.050 1.319 0.922 1.000 0.636 CB 1.402 23 residues pruned to eliminate duplicates Z: 18 33.766 2.051 1.384 0.821 1.000 0.588 CB 1.268 18 residues pruned to eliminate duplicates Z: 33 33.792 2.102 0.772 0.641 0.938 0.469 CB 1.499 33 residues pruned to eliminate duplicates Z: 33 34.025 2.093 0.891 0.648 0.875 0.344 CB 1.513 33 residues pruned to eliminate duplicates Z: 33 30.449 2.111 0.521 0.671 0.969 0.500 CB 1.477 33 residues pruned to eliminate duplicates Z: 35 30.969 2.064 0.569 0.650 0.971 0.618 CB 1.469 35 residues pruned to eliminate duplicates Z: 34 30.727 2.070 0.732 0.601 0.879 0.545 CB 1.542 34 residues pruned to eliminate duplicates Z: 30 27.415 2.022 0.775 0.633 0.862 0.552 CB 1.453 30 residues pruned to eliminate duplicates Z: 50 40.144 2.012 0.711 0.699 0.918 0.551 CA 1.514 50 residues pruned to eliminate duplicates Z: 50 41.204 2.020 0.847 0.717 0.898 0.653 CB 1.444 51 residues pruned to eliminate duplicates Z: 10 14.443 2.017 0.428 0.548 1.000 0.444 CB 1.595 Z: 8 18.874 1.984 0.971 0.823 1.000 0.857 CB 1.378 10 residues pruned to eliminate duplicates Z: 8 15.270 1.940 0.922 0.877 0.857 0.714 CB 1.311 8 residues pruned to eliminate duplicates Z: 10 16.600 2.020 0.536 0.586 1.000 0.556 CA 1.642 7 residues pruned to eliminate duplicates Z: 13 7.050 1.545 0.512 0.500 0.667 0.583 CB 1.307 13 residues pruned to eliminate duplicates Z: 19 15.167 1.944 0.649 0.449 0.833 0.444 CB 1.411 11 residues pruned to eliminate duplicates Z: 8 13.095 1.892 0.420 0.769 1.000 0.714 CA 1.451 8 residues pruned to eliminate duplicates Z: 33 32.116 2.050 0.942 0.661 0.906 0.281 CB 1.356 52 residues pruned to eliminate duplicates Z: 18 14.981 1.933 0.669 0.441 0.882 0.412 CB 1.356 Z: 19 16.920 1.929 0.327 0.870 0.944 0.833 CB 1.205 19 residues pruned to eliminate duplicates Z: 55 26.635 1.940 0.401 0.537 0.907 0.704 CB 1.417 64 residues pruned to eliminate duplicates Z: 18 23.230 1.980 0.409 0.920 1.000 0.882 CB 1.422 18 residues pruned to eliminate duplicates Z: 20 21.246 1.857 0.414 0.800 1.000 0.737 CB 1.428 20 residues pruned to eliminate duplicates Z: 18 22.135 2.008 0.277 0.911 1.000 0.882 CB 1.484 18 residues pruned to eliminate duplicates Z: 24 19.170 1.872 0.524 0.673 0.913 0.652 CB 1.308 24 residues pruned to eliminate duplicates Z: 21 22.982 1.931 0.561 0.746 0.950 0.750 CB 1.440 21 residues pruned to eliminate duplicates Z: 18 23.691 2.009 0.369 0.916 1.000 0.882 CB 1.476 18 residues pruned to eliminate duplicates Z: 90 41.222 2.008 0.523 0.569 0.921 0.674 CB 1.450 96 residues pruned to eliminate duplicates Z: 19 21.269 1.945 0.404 0.876 1.000 0.778 CB 1.334 19 residues pruned to eliminate duplicates Z: 17 24.193 2.042 0.555 0.853 1.000 0.812 CB 1.408 17 residues pruned to eliminate duplicates Z: 21 22.548 1.878 0.696 0.744 0.950 0.650 CB 1.340 21 residues pruned to eliminate duplicates Z: 16 24.434 2.080 0.539 0.911 0.933 0.867 CB 1.496 16 residues pruned to eliminate duplicates Z: 20 24.817 1.942 0.753 0.782 0.947 0.737 CB 1.376 20 residues pruned to eliminate duplicates Z: 20 21.287 1.846 0.602 0.819 0.947 0.684 CB 1.322 20 residues pruned to eliminate duplicates Z: 17 30.209 2.022 0.949 0.878 1.000 0.812 CB 1.391 17 residues pruned to eliminate duplicates Z: 22 24.193 1.868 0.846 0.794 1.000 0.667 CB 1.183 22 residues pruned to eliminate duplicates Z: 82 37.366 1.967 0.492 0.579 0.926 0.753 CB 1.417 82 residues pruned to eliminate duplicates Z: 51 29.088 1.995 0.439 0.554 0.920 0.700 CB 1.477 51 residues pruned to eliminate duplicates Z: 54 29.407 1.981 0.498 0.511 0.906 0.566 CB 1.487 54 residues pruned to eliminate duplicates Z: 30 22.099 2.052 0.448 0.422 0.931 0.759 CB 1.609 30 residues pruned to eliminate duplicates Z: 30 24.293 2.034 0.510 0.427 0.966 0.690 CA 1.640 30 residues pruned to eliminate duplicates Z: 29 23.537 2.088 0.559 0.442 0.893 0.679 CB 1.624 29 residues pruned to eliminate duplicates Z: 37 19.342 1.989 0.400 0.412 0.833 0.639 CB 1.522 37 residues pruned to eliminate duplicates Z: 28 22.058 2.087 0.400 0.471 0.926 0.667 CB 1.614 28 residues pruned to eliminate duplicates Z: 28 22.270 2.094 0.381 0.467 0.926 0.704 CB 1.656 28 residues pruned to eliminate duplicates Z: 53 24.318 1.927 0.577 0.466 0.827 0.596 CB 1.390 53 residues pruned to eliminate duplicates Z: 32 20.229 1.931 0.561 0.432 0.839 0.677 CB 1.542 32 residues pruned to eliminate duplicates Z: 35 19.896 1.994 0.388 0.396 0.882 0.647 CB 1.559 35 residues pruned to eliminate duplicates Z: 31 19.505 1.965 0.436 0.437 0.867 0.767 CB 1.554 31 residues pruned to eliminate duplicates Z: 42 21.144 1.920 0.558 0.443 0.829 0.561 CB 1.411 42 residues pruned to eliminate duplicates Z: 28 22.298 2.084 0.381 0.485 0.926 0.630 CB 1.634 28 residues pruned to eliminate duplicates Z: 41 19.466 1.919 0.449 0.398 0.875 0.650 CB 1.408 41 residues pruned to eliminate duplicates Z: 30 23.599 2.051 0.396 0.463 0.966 0.862 CA 1.647 30 residues pruned to eliminate duplicates Z: 43 24.197 1.897 0.638 0.535 0.881 0.643 CB 1.318 43 residues pruned to eliminate duplicates Z: 36 21.940 1.983 0.536 0.439 0.886 0.571 CB 1.464 36 residues pruned to eliminate duplicates Z: 35 18.947 2.005 0.456 0.407 0.882 0.441 CB 1.391 35 residues pruned to eliminate duplicates Z: 23 21.295 1.948 0.603 0.586 0.955 0.500 CB 1.403 23 residues pruned to eliminate duplicates Z: 36 21.996 1.968 0.583 0.409 0.886 0.543 CB 1.483 36 residues pruned to eliminate duplicates Z: 41 19.772 1.933 0.545 0.375 0.850 0.600 CB 1.407 41 residues pruned to eliminate duplicates Z: 35 22.016 1.991 0.619 0.414 0.882 0.529 CB 1.453 35 residues pruned to eliminate duplicates Z: 31 18.836 1.926 0.529 0.441 0.933 0.533 CB 1.330 31 residues pruned to eliminate duplicates Z: 36 20.684 1.995 0.631 0.421 0.800 0.457 CB 1.458 36 residues pruned to eliminate duplicates Z: 14 6.363 1.654 0.498 0.379 0.769 0.308 CB 1.054 14 residues pruned to eliminate duplicates Z: 27 27.051 2.065 0.702 0.525 0.923 0.731 CA 1.596 27 residues pruned to eliminate duplicates Z: 28 27.746 2.045 0.723 0.506 0.926 0.667 CA 1.627 28 residues pruned to eliminate duplicates Z: 9 8.551 1.653 0.603 0.741 0.875 0.500 CB 1.050 9 residues pruned to eliminate duplicates Z: 9 9.957 1.662 0.479 0.824 1.000 0.375 CB 1.082 9 residues pruned to eliminate duplicates Z: 8 6.367 1.490 0.946 0.682 0.714 0.429 CB 0.983 8 residues pruned to eliminate duplicates Z: 8 12.275 1.666 0.810 0.867 1.000 0.714 CB 1.126 8 residues pruned to eliminate duplicates Z: 8 11.704 1.611 0.823 0.893 1.000 0.571 CB 1.082 8 residues pruned to eliminate duplicates Z: 15 8.335 1.489 0.689 0.589 0.857 0.643 CB 0.949 15 residues pruned to eliminate duplicates Z: 10 9.687 1.562 0.723 0.789 0.889 0.556 CB 1.047 10 residues pruned to eliminate duplicates Z: 7 4.987 1.283 0.470 0.673 1.000 0.500 CB 0.920 7 residues pruned to eliminate duplicates Z: 13 12.009 1.509 0.612 0.794 1.000 0.583 CB 1.101 12 residues pruned to eliminate duplicates Z: 18 16.500 1.788 0.467 0.754 1.000 0.588 CB 1.217 18 residues pruned to eliminate duplicates Z: 15 16.286 1.942 0.354 0.763 1.000 0.857 CA 1.310 15 residues pruned to eliminate duplicates Z: 15 14.894 2.027 0.503 0.721 1.000 0.786 CB 1.070 15 residues pruned to eliminate duplicates Z: 18 16.865 1.896 0.582 0.612 1.000 0.706 CB 1.226 18 residues pruned to eliminate duplicates Z: 14 15.125 2.025 0.548 0.700 1.000 0.846 CB 1.116 14 residues pruned to eliminate duplicates Z: 23 13.249 1.779 0.638 0.591 0.909 0.727 CB 0.977 23 residues pruned to eliminate duplicates Z: 18 15.283 1.847 0.766 0.636 0.941 0.529 CB 1.064 18 residues pruned to eliminate duplicates Z: 16 11.071 1.871 0.630 0.465 0.867 0.400 CB 1.121 16 residues pruned to eliminate duplicates Z: 14 12.731 1.953 0.512 0.581 0.923 0.615 CB 1.198 14 residues pruned to eliminate duplicates Z: 23 14.418 1.882 0.440 0.442 0.909 0.500 CB 1.324 29 residues pruned to eliminate duplicates Z: 6 5.109 1.727 0.236 0.338 1.000 0.600 CB 1.278 6 residues pruned to eliminate duplicates Z: 11 5.297 1.701 0.037 0.293 0.900 0.600 CA 1.331 11 residues pruned to eliminate duplicates Z: 29 12.865 1.839 0.257 0.410 0.893 0.536 CB 1.295 29 residues pruned to eliminate duplicates Z: 14 7.753 1.695 0.268 0.382 0.923 0.615 CA 1.229 14 residues pruned to eliminate duplicates Z: 31 12.543 1.786 0.380 0.331 0.867 0.633 CB 1.291 31 residues pruned to eliminate duplicates Z: 19 10.566 1.806 0.339 0.394 0.889 0.556 CB 1.296 19 residues pruned to eliminate duplicates Z: 42 14.893 1.844 0.348 0.358 0.854 0.439 CB 1.277 42 residues pruned to eliminate duplicates Z: 20 9.419 1.848 0.283 0.352 0.895 0.526 CB 1.195 20 residues pruned to eliminate duplicates Z: 18 11.388 1.961 0.220 0.367 0.941 0.588 CB 1.416 18 residues pruned to eliminate duplicates Z: 15 8.032 1.936 0.416 0.413 0.786 0.429 CB 1.092 15 residues pruned to eliminate duplicates Z: 13 10.543 1.846 0.364 0.429 1.000 0.833 CB 1.302 13 residues pruned to eliminate duplicates Z: 12 5.083 2.002 0.035 0.411 0.818 0.273 CB 0.993 12 residues pruned to eliminate duplicates Z: 19 7.986 1.852 0.201 0.390 0.833 0.556 CB 1.141 19 residues pruned to eliminate duplicates Z: 24 9.471 1.742 0.127 0.385 0.913 0.609 CB 1.245 24 residues pruned to eliminate duplicates Z: 48 24.086 1.967 0.489 0.496 0.936 0.532 CB 1.287 48 residues pruned to eliminate duplicates Z: 10 5.905 2.051 0.094 0.456 0.778 0.222 CB 1.181 10 residues pruned to eliminate duplicates Z: 23 9.536 1.825 0.227 0.402 0.818 0.500 CB 1.230 23 residues pruned to eliminate duplicates Z: 14 6.459 1.889 0.200 0.437 0.846 0.308 CB 0.996 14 residues pruned to eliminate duplicates Z: 42 22.036 1.984 0.523 0.524 0.878 0.512 CB 1.266 42 residues pruned to eliminate duplicates Z: 15 8.165 1.926 0.450 0.467 0.857 0.571 CB 0.943 15 residues pruned to eliminate duplicates Z: 36 25.578 2.007 0.658 0.528 0.914 0.629 CB 1.383 36 residues pruned to eliminate duplicates Z: 30 24.740 2.002 0.587 0.571 0.966 0.724 CB 1.398 30 residues pruned to eliminate duplicates Z: 31 21.397 1.960 0.517 0.552 0.933 0.667 CB 1.338 31 residues pruned to eliminate duplicates Z: 31 24.268 1.969 0.584 0.583 0.967 0.700 CB 1.357 31 residues pruned to eliminate duplicates Z: 53 22.432 1.948 0.408 0.481 0.904 0.596 CB 1.280 53 residues pruned to eliminate duplicates Z: 47 19.307 1.945 0.487 0.483 0.891 0.500 CB 1.124 47 residues pruned to eliminate duplicates Z: 31 21.685 2.020 0.367 0.576 0.967 0.533 CB 1.379 31 residues pruned to eliminate duplicates Z: 48 24.402 1.950 0.615 0.498 0.872 0.596 CB 1.299 48 residues pruned to eliminate duplicates Z: 30 23.892 2.010 0.491 0.586 0.966 0.759 CB 1.411 30 residues pruned to eliminate duplicates Z: 36 20.982 1.957 0.634 0.522 0.886 0.514 CB 1.224 36 residues pruned to eliminate duplicates Z: 89 27.217 1.912 0.444 0.454 0.852 0.534 CB 1.292 89 residues pruned to eliminate duplicates Z: 15 18.492 2.118 0.371 0.782 1.000 0.857 CA 1.328 15 residues pruned to eliminate duplicates Z: 25 21.027 2.045 0.499 0.533 1.000 0.583 CB 1.356 25 residues pruned to eliminate duplicates Z: 29 21.231 2.032 0.445 0.572 0.964 0.643 CB 1.322 29 residues pruned to eliminate duplicates Z: 32 24.275 2.006 0.614 0.524 0.935 0.516 CB 1.406 32 residues pruned to eliminate duplicates Z: 27 22.146 2.034 0.615 0.584 0.962 0.500 CB 1.268 27 residues pruned to eliminate duplicates Z: 36 23.468 1.984 0.676 0.525 0.914 0.429 CB 1.273 36 residues pruned to eliminate duplicates Z: 47 27.543 1.987 0.557 0.565 0.891 0.609 CB 1.382 47 residues pruned to eliminate duplicates Z: 13 29.716 2.090 1.088 0.876 1.000 0.500 CB 1.429 13 residues pruned to eliminate duplicates Z: 49 21.881 1.973 0.626 0.514 0.854 0.542 CB 1.136 49 residues pruned to eliminate duplicates Z: 53 23.243 1.915 0.499 0.512 0.904 0.500 CB 1.228 53 residues pruned to eliminate duplicates Z: 29 22.156 2.018 0.740 0.545 0.929 0.500 CB 1.229 29 residues pruned to eliminate duplicates Z: 30 24.929 2.017 0.793 0.544 0.931 0.586 CB 1.317 30 residues pruned to eliminate duplicates Z: 29 22.102 2.007 0.698 0.505 0.929 0.571 CB 1.314 29 residues pruned to eliminate duplicates Z: 35 23.801 1.965 0.692 0.523 0.912 0.647 CB 1.316 35 residues pruned to eliminate duplicates Z: 15 7.309 1.650 0.350 0.382 0.786 0.643 CB 1.266 15 residues pruned to eliminate duplicates Z: 55 21.533 1.968 0.403 0.464 0.870 0.537 CB 1.266 55 residues pruned to eliminate duplicates Z: 47 23.547 1.895 0.672 0.457 0.848 0.500 CB 1.351 47 residues pruned to eliminate duplicates Z: 33 25.238 1.980 0.729 0.490 0.906 0.562 CB 1.453 33 residues pruned to eliminate duplicates Z: 11 4.952 1.779 0.541 0.209 0.600 0.400 CB 1.344 11 residues pruned to eliminate duplicates Z: 7 3.690 1.673 0.567 0.368 0.667 0.667 N 0.993 7 residues pruned to eliminate duplicates Z: 12 12.910 1.987 0.352 0.556 1.000 0.636 CB 1.373 14 residues pruned to eliminate duplicates Z: 9 10.765 1.982 0.284 0.718 0.875 0.625 N 1.404 9 residues pruned to eliminate duplicates Z: 45 20.886 1.896 0.609 0.491 0.841 0.455 CB 1.239 45 residues pruned to eliminate duplicates Z: 12 12.202 2.081 0.513 0.534 0.818 0.636 CB 1.382 12 residues pruned to eliminate duplicates Z: 7 10.619 1.823 0.809 0.717 0.833 0.667 CB 1.296 7 residues pruned to eliminate duplicates Z: 7 6.061 1.814 0.516 0.729 0.667 0.333 CB 1.099 7 residues pruned to eliminate duplicates Z: 11 8.876 1.859 0.201 0.570 0.900 0.400 CA 1.305 11 residues pruned to eliminate duplicates Z: 30 16.312 1.874 0.515 0.580 0.828 0.552 CB 1.193 51 residues pruned to eliminate duplicates Z: 24 16.519 1.901 0.589 0.555 0.826 0.522 CB 1.309 11 residues pruned to eliminate duplicates Z: 13 21.222 1.924 0.833 0.822 0.917 0.500 CA 1.434 13 residues pruned to eliminate duplicates Z: 12 15.924 1.873 0.756 0.762 0.909 0.636 CB 1.273 12 residues pruned to eliminate duplicates Z: 10 17.444 2.044 0.880 0.792 1.000 1.000 CA 1.171 10 residues pruned to eliminate duplicates Z: 24 13.691 1.887 0.586 0.503 0.826 0.609 CB 1.151 24 residues pruned to eliminate duplicates Z: 12 20.641 1.996 0.767 0.854 1.000 0.545 CA 1.304 12 residues pruned to eliminate duplicates Z: 12 13.521 1.736 0.748 0.744 1.000 0.727 CA 1.080 12 residues pruned to eliminate duplicates Z: 11 12.264 1.884 0.932 0.726 0.900 0.900 CA 0.966 11 residues pruned to eliminate duplicates Z: 16 13.828 1.876 0.660 0.654 0.800 0.533 CB 1.242 13 residues pruned to eliminate duplicates Z: 13 17.193 1.935 0.697 0.785 0.917 0.583 CB 1.283 13 residues pruned to eliminate duplicates Z: 18 20.074 2.010 0.586 0.674 0.882 0.529 CB 1.475 14 residues pruned to eliminate duplicates Z: 15 17.998 1.914 0.580 0.830 1.000 0.643 CB 1.196 15 residues pruned to eliminate duplicates Z: 25 14.338 1.840 0.626 0.556 0.750 0.333 CB 1.235 24 residues pruned to eliminate duplicates Z: 14 10.272 1.780 0.170 0.704 1.000 0.615 CA 1.137 14 residues pruned to eliminate duplicates Z: 10 7.891 1.867 0.190 0.499 0.889 0.444 O 1.333 10 residues pruned to eliminate duplicates Z: 10 6.590 1.676 0.310 0.348 0.889 0.667 O 1.328 10 residues pruned to eliminate duplicates Z: 20 22.932 1.978 0.654 0.771 0.947 0.684 CB 1.335 21 residues pruned to eliminate duplicates Z: 6 5.153 1.604 0.313 0.664 1.000 0.800 CB 0.940 6 residues pruned to eliminate duplicates Z: 37 24.294 1.993 0.472 0.624 0.917 0.694 CB 1.339 37 residues pruned to eliminate duplicates Z: 28 21.521 1.942 0.545 0.688 0.889 0.741 CA 1.307 28 residues pruned to eliminate duplicates Z: 25 19.019 1.884 0.599 0.743 0.833 0.625 CB 1.244 25 residues pruned to eliminate duplicates Z: 68 26.354 1.972 0.392 0.519 0.851 0.552 CB 1.353 68 residues pruned to eliminate duplicates Z: 86 36.311 1.987 0.473 0.575 0.906 0.624 CB 1.382 86 residues pruned to eliminate duplicates Z: 41 22.744 1.910 0.570 0.585 0.925 0.600 CB 1.195 41 residues pruned to eliminate duplicates Z: 49 26.642 1.930 0.564 0.626 0.917 0.562 CB 1.234 49 residues pruned to eliminate duplicates Z: 17 24.770 2.027 0.833 0.832 1.000 0.750 CB 1.251 17 residues pruned to eliminate duplicates Z: 47 27.685 1.973 0.661 0.493 0.870 0.478 CB 1.443 47 residues pruned to eliminate duplicates Z: 20 20.376 1.982 0.827 0.739 0.842 0.526 CB 1.237 20 residues pruned to eliminate duplicates Z: 52 29.893 1.996 0.645 0.567 0.882 0.588 CB 1.355 52 residues pruned to eliminate duplicates Z: 49 29.583 1.989 0.658 0.574 0.875 0.562 CB 1.379 49 residues pruned to eliminate duplicates Z: 49 30.328 1.990 0.657 0.577 0.896 0.521 CB 1.375 49 residues pruned to eliminate duplicates Z: 35 24.847 1.998 0.657 0.623 0.882 0.559 CB 1.298 35 residues pruned to eliminate duplicates Z: 32 28.345 1.979 0.847 0.656 0.935 0.613 CB 1.288 32 residues pruned to eliminate duplicates Z: 43 25.995 1.918 0.717 0.613 0.905 0.595 CB 1.209 43 residues pruned to eliminate duplicates Z: 40 26.464 1.942 0.779 0.608 0.897 0.513 CB 1.233 40 residues pruned to eliminate duplicates Z: 81 38.489 1.979 0.626 0.561 0.913 0.562 CB 1.382 81 residues pruned to eliminate duplicates Z: 40 23.070 1.917 0.699 0.588 0.897 0.538 CB 1.162 40 residues pruned to eliminate duplicates Z: 34 25.431 1.994 0.750 0.672 0.879 0.636 CB 1.232 34 residues pruned to eliminate duplicates Z: 48 23.998 1.918 0.570 0.542 0.915 0.596 CB 1.220 48 residues pruned to eliminate duplicates Z: 66 28.563 1.937 0.511 0.549 0.846 0.615 CB 1.364 66 residues pruned to eliminate duplicates Z: 43 25.072 1.988 0.663 0.593 0.905 0.571 CB 1.183 43 residues pruned to eliminate duplicates Z: 31 26.719 2.000 0.689 0.704 0.967 0.700 CB 1.240 31 residues pruned to eliminate duplicates Z: 59 25.119 1.922 0.597 0.467 0.897 0.500 CB 1.240 59 residues pruned to eliminate duplicates Z: 69 34.443 1.988 0.613 0.532 0.926 0.544 CB 1.362 69 residues pruned to eliminate duplicates Z: 68 33.674 1.984 0.694 0.523 0.896 0.552 CB 1.336 68 residues pruned to eliminate duplicates Z: 66 30.833 1.987 0.585 0.570 0.892 0.615 CB 1.272 66 residues pruned to eliminate duplicates Z: 84 39.973 1.998 0.661 0.572 0.940 0.554 CB 1.313 84 residues pruned to eliminate duplicates Z: 40 23.074 1.953 0.609 0.618 0.897 0.564 CB 1.171 40 residues pruned to eliminate duplicates Z: 21 13.925 1.891 0.616 0.596 0.800 0.450 CB 1.163 21 residues pruned to eliminate duplicates Z: 13 10.354 1.758 0.444 0.581 0.917 0.500 CB 1.188 13 residues pruned to eliminate duplicates Z: 52 30.275 1.914 0.743 0.639 0.922 0.490 CB 1.210 52 residues pruned to eliminate duplicates Z: 62 27.246 1.909 0.690 0.568 0.869 0.459 CB 1.166 122 residues pruned to eliminate duplicates Z: 13 20.688 1.807 0.850 0.815 0.917 0.583 CA 1.482 13 residues pruned to eliminate duplicates Z: 10 12.491 1.796 0.859 0.621 0.778 0.111 CB 1.429 10 residues pruned to eliminate duplicates Z: 82 33.564 1.948 0.601 0.522 0.889 0.580 CB 1.316 82 residues pruned to eliminate duplicates Z: 71 29.447 1.949 0.606 0.515 0.800 0.443 CB 1.384 71 residues pruned to eliminate duplicates Z: 9 10.968 1.866 0.904 0.723 0.625 0.500 CB 1.428 9 residues pruned to eliminate duplicates Z: 14 7.788 1.822 0.430 0.417 0.769 0.308 CB 1.175 14 residues pruned to eliminate duplicates Z: 19 10.793 1.742 0.718 0.471 0.722 0.389 CB 1.213 19 residues pruned to eliminate duplicates Z: 16 6.968 1.808 0.440 0.378 0.667 0.333 CB 1.180 16 residues pruned to eliminate duplicates Z: 26 10.401 1.738 0.510 0.383 0.760 0.200 CB 1.181 26 residues pruned to eliminate duplicates Z: 19 13.094 1.800 0.836 0.441 0.833 0.389 CB 1.191 19 residues pruned to eliminate duplicates Z: 16 12.468 1.796 0.831 0.495 0.800 0.267 CB 1.230 16 residues pruned to eliminate duplicates Z: 21 11.620 1.830 0.587 0.416 0.750 0.250 CB 1.303 21 residues pruned to eliminate duplicates Z: 62 27.504 1.865 0.680 0.578 0.885 0.557 CB 1.178 62 residues pruned to eliminate duplicates Z: 14 5.806 1.698 0.443 0.231 0.769 0.308 CB 1.168 14 residues pruned to eliminate duplicates Z: 11 5.478 1.620 0.428 0.337 0.700 0.500 CB 1.278 Z: 7 3.483 1.483 0.538 0.457 0.833 0.000 N 0.782 18 residues pruned to eliminate duplicates Z: 14 14.993 1.879 0.633 0.705 1.000 0.692 CB 1.125 14 residues pruned to eliminate duplicates Z: 14 12.088 1.836 0.510 0.707 1.000 0.846 CB 1.002 13 residues pruned to eliminate duplicates Z: 15 15.970 1.771 0.733 0.812 0.929 0.857 CB 1.141 15 residues pruned to eliminate duplicates Z: 14 15.653 1.772 0.788 0.861 0.923 0.846 CB 1.091 14 residues pruned to eliminate duplicates Z: 14 17.369 1.823 0.680 0.810 0.923 0.846 CB 1.301 14 residues pruned to eliminate duplicates Z: 13 20.166 1.953 0.772 0.779 1.000 0.750 CB 1.315 13 residues pruned to eliminate duplicates Z: 14 17.409 1.862 0.468 0.872 1.000 0.846 CB 1.287 14 residues pruned to eliminate duplicates Z: 14 17.906 1.894 0.458 0.881 1.000 1.000 CB 1.303 14 residues pruned to eliminate duplicates Z: 14 18.557 1.837 0.655 0.839 0.923 0.769 CB 1.370 14 residues pruned to eliminate duplicates Z: 14 14.161 1.812 0.319 0.742 1.000 0.692 CB 1.323 14 residues pruned to eliminate duplicates Z: 12 14.346 1.919 0.467 0.744 0.909 0.636 CB 1.358 12 residues pruned to eliminate duplicates Z: 12 12.091 1.816 0.406 0.758 1.000 0.818 CB 1.135 12 residues pruned to eliminate duplicates Z: 39 26.653 1.952 0.411 0.639 0.947 0.789 CB 1.455 14 residues pruned to eliminate duplicates Z: 6 4.988 1.814 0.552 0.390 1.000 0.400 CB 0.891 6 residues pruned to eliminate duplicates Z: 25 24.439 2.080 0.501 0.658 0.958 0.833 CA 1.439 24 residues pruned to eliminate duplicates Z: 7 5.659 1.760 0.577 0.404 0.833 0.833 CA 1.105 7 residues pruned to eliminate duplicates Z: 27 21.909 2.010 0.331 0.602 0.962 0.769 CA 1.515 27 residues pruned to eliminate duplicates Z: 46 22.422 1.958 0.352 0.491 0.911 0.711 CA 1.399 27 residues pruned to eliminate duplicates Z: 18 19.980 2.100 0.266 0.798 1.000 0.824 CA 1.404 18 residues pruned to eliminate duplicates Z: 28 22.366 2.010 0.400 0.594 0.963 0.741 CA 1.452 28 residues pruned to eliminate duplicates Z: 25 22.442 2.025 0.464 0.606 0.958 0.750 CA 1.458 25 residues pruned to eliminate duplicates Z: 26 21.920 2.043 0.410 0.600 0.960 0.720 CA 1.441 26 residues pruned to eliminate duplicates Z: 25 27.797 2.076 0.643 0.634 1.000 0.750 CA 1.467 25 residues pruned to eliminate duplicates Z: 26 23.723 2.024 0.480 0.597 0.960 0.800 CA 1.504 26 residues pruned to eliminate duplicates Z: 26 22.480 2.034 0.425 0.648 0.960 0.760 CA 1.407 26 residues pruned to eliminate duplicates Z: 29 21.101 1.988 0.504 0.595 0.929 0.714 CA 1.311 29 residues pruned to eliminate duplicates Z: 35 18.733 1.848 0.431 0.508 0.853 0.676 CB 1.413 35 residues pruned to eliminate duplicates Z: 23 29.971 2.121 0.699 0.715 1.000 0.909 CA 1.460 23 residues pruned to eliminate duplicates Z: 25 26.000 2.066 0.528 0.660 1.000 0.875 CA 1.449 25 residues pruned to eliminate duplicates Z: 28 26.282 2.023 0.694 0.602 0.926 0.704 CA 1.446 28 residues pruned to eliminate duplicates Z: 29 24.067 2.004 0.620 0.564 0.929 0.643 CB 1.418 29 residues pruned to eliminate duplicates Z: 27 26.113 2.032 0.619 0.648 0.923 0.692 CA 1.469 27 residues pruned to eliminate duplicates Z: 27 27.762 2.024 0.698 0.567 1.000 0.731 CB 1.485 45 residues pruned to eliminate duplicates Z: 18 25.526 1.912 0.885 0.729 1.000 0.647 CA 1.398 18 residues pruned to eliminate duplicates Z: 64 26.508 1.933 0.485 0.421 0.937 0.603 CB 1.349 106 residues pruned to eliminate duplicates Z: 51 27.419 1.998 0.584 0.474 0.900 0.580 CB 1.398 51 residues pruned to eliminate duplicates Z: 39 26.270 2.039 0.506 0.492 0.947 0.684 CA 1.476 Z: 6 2.675 1.682 0.003 0.302 0.800 0.600 CA 1.105 6 residues pruned to eliminate duplicates Z: 25 10.275 1.843 0.470 0.210 0.833 0.500 CB 1.307 64 residues pruned to eliminate duplicates Z: 36 19.374 1.912 0.630 0.412 0.829 0.514 CA 1.391 36 residues pruned to eliminate duplicates Z: 39 24.381 1.921 0.680 0.416 0.921 0.526 CA 1.452 Z: 8 7.142 1.918 0.791 0.313 0.714 0.143 CB 1.354 8 residues pruned to eliminate duplicates Z: 60 27.325 1.967 0.531 0.492 0.864 0.593 CB 1.377 99 residues pruned to eliminate duplicates Z: 53 27.289 1.961 0.521 0.441 0.962 0.558 CB 1.403 53 residues pruned to eliminate duplicates Z: 21 14.110 1.965 0.531 0.371 0.850 0.500 CB 1.417 21 residues pruned to eliminate duplicates Z: 42 16.389 1.827 0.512 0.323 0.854 0.512 CB 1.319 42 residues pruned to eliminate duplicates Z: 39 17.637 1.855 0.396 0.384 0.895 0.711 CB 1.397 40 residues pruned to eliminate duplicates 6 1.802 1.611 -0.138 0.351 1.000 0.800 CA 0.682 ? Z: 6 6.623 1.510 0.549 0.621 1.000 0.600 CB 1.129 6 residues pruned to eliminate duplicates Z: 10 6.128 1.817 0.274 0.567 0.778 0.556 CA 1.063 10 residues pruned to eliminate duplicates Z: 16 8.426 1.876 0.383 0.536 0.933 0.533 CB 0.867 16 residues pruned to eliminate duplicates Z: 33 13.406 1.880 0.369 0.373 0.875 0.500 CB 1.206 33 residues pruned to eliminate duplicates Z: 16 8.655 1.867 0.272 0.469 0.867 0.467 CB 1.120 16 residues pruned to eliminate duplicates Z: 30 16.770 1.884 0.398 0.457 0.966 0.552 CA 1.280 31 residues pruned to eliminate duplicates Z: 7 8.575 1.759 0.654 0.592 0.833 0.667 N 1.323 7 residues pruned to eliminate duplicates Z: 21 16.196 1.981 0.451 0.451 0.950 0.650 CB 1.395 21 residues pruned to eliminate duplicates Z: 22 16.153 1.941 0.478 0.378 1.000 0.571 CB 1.401 22 residues pruned to eliminate duplicates Z: 22 16.026 1.954 0.483 0.391 0.905 0.619 CA 1.497 22 residues pruned to eliminate duplicates Z: 7 2.122 1.359 0.165 0.490 0.667 0.500 O 0.829 7 residues pruned to eliminate duplicates Z: 22 14.806 1.879 0.511 0.389 0.952 0.714 CB 1.344 22 residues pruned to eliminate duplicates Z: 23 14.019 1.967 0.410 0.370 0.909 0.636 CB 1.362 23 residues pruned to eliminate duplicates Z: 29 23.841 1.945 0.560 0.576 0.929 0.679 CB 1.486 20 residues pruned to eliminate duplicates Z: 15 16.384 1.821 0.530 0.722 0.929 0.857 CA 1.385 15 residues pruned to eliminate duplicates Z: 11 24.059 2.270 0.611 0.880 0.900 0.700 CA 1.675 11 residues pruned to eliminate duplicates Z: 20 17.189 1.981 0.406 0.449 1.000 0.526 CA 1.492 20 residues pruned to eliminate duplicates Z: 31 22.095 1.885 0.648 0.508 0.900 0.500 CB 1.431 31 residues pruned to eliminate duplicates Z: 29 27.188 1.986 0.720 0.570 1.000 0.714 CB 1.406 29 residues pruned to eliminate duplicates Z: 29 24.435 1.948 0.756 0.528 0.929 0.571 CB 1.414 29 residues pruned to eliminate duplicates Z: 28 27.468 2.001 0.728 0.616 1.000 0.815 CA 1.370 30 residues pruned to eliminate duplicates Z: 16 24.218 1.899 0.864 0.843 0.933 0.267 CA 1.410 16 residues pruned to eliminate duplicates Z: 24 27.980 2.086 0.734 0.607 1.000 0.739 CA 1.457 24 residues pruned to eliminate duplicates Z: 15 25.776 2.008 0.708 0.904 1.000 0.786 CA 1.431 14 residues pruned to eliminate duplicates Z: 14 28.092 2.040 1.050 0.880 0.923 0.385 CB 1.463 14 residues pruned to eliminate duplicates Z: 15 23.709 2.025 0.913 0.853 0.857 0.214 CA 1.410 15 residues pruned to eliminate duplicates Z: 30 25.446 1.961 0.777 0.544 0.931 0.621 CA 1.396 30 residues pruned to eliminate duplicates Z: 29 27.562 1.988 0.695 0.584 0.964 0.679 CA 1.479 29 residues pruned to eliminate duplicates 556 residues left after pruning, divided into chains as follows: A: 15 B: 7 C: 6 D: 8 E: 17 F: 19 G: 17 H: 18 I: 55 J: 8 K: 47 L: 23 M: 13 N: 109 O: 194 CC for partial structure against native data = 26.71 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.469, Connect. = 0.683 for dens.mod. cycle 1 = 0.300, Contrast = 0.541, Connect. = 0.709 for dens.mod. cycle 2 = 0.300, Contrast = 0.636, Connect. = 0.745 for dens.mod. cycle 3 = 0.300, Contrast = 0.644, Connect. = 0.749 for dens.mod. cycle 4 = 0.300, Contrast = 0.653, Connect. = 0.752 for dens.mod. cycle 5 = 0.300, Contrast = 0.657, Connect. = 0.755 for dens.mod. cycle 6 = 0.300, Contrast = 0.660, Connect. = 0.757 for dens.mod. cycle 7 = 0.300, Contrast = 0.662, Connect. = 0.758 for dens.mod. cycle 8 = 0.300, Contrast = 0.663, Connect. = 0.759 for dens.mod. cycle 9 = 0.300, Contrast = 0.663, Connect. = 0.760 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3241 peaks > 0.5 sigma used to seed fragment search Space for about 1084 unique residues taking solvent into account 765 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 26.190 2.082 0.777 0.873 0.929 0.714 CB 1.485 B: 20 27.925 2.056 0.493 0.901 1.000 0.789 CB 1.490 C: 22 25.814 1.969 0.392 0.911 1.000 0.810 CB 1.456 22 residues pruned to eliminate duplicates D: 15 30.630 2.092 0.853 0.929 1.000 0.714 CB 1.477 E: 13 25.760 2.124 0.759 0.891 1.000 0.833 CB 1.430 14 residues pruned to eliminate duplicates F: 15 19.144 1.873 0.927 0.792 0.857 0.571 CA 1.280 G: 20 27.546 2.004 0.586 0.924 1.000 0.842 CB 1.397 20 residues pruned to eliminate duplicates H: 15 23.553 1.949 0.771 0.889 1.000 0.714 CB 1.313 15 residues pruned to eliminate duplicates I: 16 29.532 2.107 0.837 0.915 1.000 0.733 CB 1.391 16 residues pruned to eliminate duplicates J: 19 18.315 1.862 0.447 0.866 0.944 0.611 CB 1.242 K: 12 25.571 2.202 0.559 0.916 1.000 0.818 CB 1.585 12 residues pruned to eliminate duplicates L: 22 32.444 2.040 0.595 0.927 1.000 0.905 CA 1.525 20 residues pruned to eliminate duplicates M: 15 24.631 2.007 0.760 0.845 1.000 0.571 CA 1.386 16 residues pruned to eliminate duplicates N: 13 21.139 2.188 0.288 0.915 1.000 0.917 CA 1.531 13 residues pruned to eliminate duplicates O: 13 22.104 1.967 0.659 0.864 1.000 0.583 CA 1.434 13 residues pruned to eliminate duplicates P: 13 23.873 1.994 0.715 0.907 1.000 0.750 CA 1.433 12 residues pruned to eliminate duplicates Q: 18 21.570 1.817 0.575 0.902 1.000 0.824 CA 1.303 R: 10 12.124 1.799 0.228 0.854 1.000 0.778 CB 1.352 S: 14 14.251 1.950 0.588 0.824 0.769 0.538 CB 1.254 T: 14 20.416 2.080 0.586 0.921 0.923 0.692 CA 1.309 14 residues pruned to eliminate duplicates U: 10 11.588 1.530 0.837 0.758 0.889 0.556 CA 1.229 V: 21 31.383 2.027 0.795 0.924 1.000 0.850 CA 1.355 21 residues pruned to eliminate duplicates W: 15 26.355 2.077 0.634 0.879 1.000 0.643 CA 1.505 14 residues pruned to eliminate duplicates X: 12 17.656 1.705 0.717 0.891 1.000 0.818 N 1.308 Y: 12 21.859 2.003 0.696 0.906 1.000 0.545 CB 1.379 Z: 14 21.604 2.116 0.444 0.823 0.923 0.615 CB 1.606 Z: 15 13.554 1.892 0.584 0.607 0.929 0.857 CB 1.176 Z: 18 20.580 2.073 0.351 0.898 1.000 0.941 CA 1.275 18 residues pruned to eliminate duplicates Z: 14 25.469 1.956 0.690 0.901 1.000 1.000 CA 1.526 Z: 13 23.827 1.993 0.616 0.882 1.000 0.583 CB 1.545 12 residues pruned to eliminate duplicates Z: 15 19.072 1.961 0.488 0.879 0.929 0.786 CA 1.364 15 residues pruned to eliminate duplicates Z: 11 16.083 1.822 0.912 0.788 0.900 0.500 CB 1.260 10 residues pruned to eliminate duplicates Z: 19 27.461 2.102 0.506 0.924 1.000 0.944 CB 1.436 19 residues pruned to eliminate duplicates Z: 14 21.089 1.962 0.490 0.912 1.000 0.769 CB 1.417 14 residues pruned to eliminate duplicates Z: 13 21.986 2.161 0.470 0.884 1.000 1.000 CB 1.443 13 residues pruned to eliminate duplicates Z: 14 20.086 2.068 0.521 0.885 0.923 0.769 CA 1.385 14 residues pruned to eliminate duplicates Z: 14 17.390 1.944 0.531 0.859 0.846 0.692 CB 1.410 14 residues pruned to eliminate duplicates Z: 14 21.890 1.916 0.749 0.841 1.000 0.692 CB 1.352 14 residues pruned to eliminate duplicates Z: 7 7.690 1.978 0.111 0.887 1.000 0.667 CB 1.030 Z: 22 31.977 2.002 0.667 0.912 1.000 0.905 CA 1.481 22 residues pruned to eliminate duplicates Z: 14 8.669 1.881 0.360 0.367 0.769 0.615 CB 1.410 Z: 17 16.544 1.767 0.677 0.848 1.000 0.688 CB 1.036 Z: 16 20.709 1.945 0.572 0.831 1.000 0.733 CB 1.315 14 residues pruned to eliminate duplicates Z: 16 17.195 1.775 0.838 0.825 0.933 0.733 CB 1.100 15 residues pruned to eliminate duplicates Z: 13 17.982 1.954 0.627 0.891 0.917 0.667 CB 1.280 13 residues pruned to eliminate duplicates Z: 10 19.240 1.877 1.043 0.913 0.889 0.444 CB 1.331 10 residues pruned to eliminate duplicates Z: 17 27.711 1.921 0.761 0.925 1.000 0.625 CB 1.437 18 residues pruned to eliminate duplicates Z: 17 23.648 1.954 0.687 0.858 0.938 0.812 CB 1.409 19 residues pruned to eliminate duplicates Z: 18 32.707 2.091 1.002 0.939 1.000 0.824 CB 1.317 15 residues pruned to eliminate duplicates Z: 17 26.343 2.148 0.466 0.929 1.000 0.938 CA 1.463 17 residues pruned to eliminate duplicates Z: 9 18.327 1.863 0.735 0.832 1.000 0.750 CB 1.505 7 residues pruned to eliminate duplicates Z: 14 22.094 1.975 0.768 0.880 0.846 0.692 CB 1.503 Z: 13 14.740 1.895 0.650 0.893 0.833 0.500 CB 1.172 13 residues pruned to eliminate duplicates Z: 16 16.940 1.909 0.490 0.868 0.867 0.867 CA 1.297 16 residues pruned to eliminate duplicates Z: 11 5.536 1.980 0.484 0.366 0.800 0.500 CB 0.860 Z: 9 7.233 1.683 0.546 0.298 1.000 0.625 CA 1.232 Z: 11 8.505 1.854 0.461 0.359 0.800 0.400 CB 1.444 Z: 12 29.278 2.210 0.894 0.926 1.000 0.636 CB 1.479 13 residues pruned to eliminate duplicates Z: 8 9.392 1.747 0.224 0.680 1.000 0.571 CB 1.406 Z: 12 15.573 1.850 0.702 0.878 1.000 0.636 CA 1.082 12 residues pruned to eliminate duplicates Z: 16 20.745 1.816 0.637 0.844 1.000 0.667 CB 1.340 13 residues pruned to eliminate duplicates Z: 20 26.833 1.992 0.490 0.907 1.000 0.895 CA 1.474 20 residues pruned to eliminate duplicates Z: 7 10.628 2.050 0.359 0.739 0.833 0.833 CB 1.508 7 residues pruned to eliminate duplicates Z: 14 21.024 2.114 0.321 0.815 1.000 0.846 CB 1.588 14 residues pruned to eliminate duplicates Z: 8 14.564 1.875 0.362 0.850 1.000 0.857 CB 1.597 8 residues pruned to eliminate duplicates Z: 15 17.302 1.898 0.505 0.822 0.786 0.500 CB 1.558 15 residues pruned to eliminate duplicates Z: 11 10.684 1.690 0.674 0.703 0.700 0.500 CA 1.418 Z: 19 18.795 1.717 0.471 0.909 1.000 0.944 CA 1.244 19 residues pruned to eliminate duplicates Z: 12 12.334 1.836 0.648 0.841 0.909 0.545 CA 1.008 12 residues pruned to eliminate duplicates Z: 7 6.188 1.773 0.772 0.610 0.833 0.500 CB 0.869 Z: 18 27.202 2.074 0.709 0.935 1.000 0.941 CA 1.297 18 residues pruned to eliminate duplicates Z: 17 29.548 2.079 0.923 0.897 1.000 0.812 CB 1.323 17 residues pruned to eliminate duplicates Z: 17 26.017 2.057 0.862 0.928 1.000 0.562 CB 1.189 17 residues pruned to eliminate duplicates Z: 14 22.533 2.111 0.683 0.917 0.846 0.615 CB 1.467 13 residues pruned to eliminate duplicates Z: 9 10.341 1.830 0.418 0.797 0.875 0.625 CB 1.241 9 residues pruned to eliminate duplicates Z: 16 13.012 1.829 0.620 0.902 0.867 0.667 CB 0.933 16 residues pruned to eliminate duplicates Z: 19 10.961 1.894 0.136 0.430 0.889 0.444 CB 1.452 9 residues pruned to eliminate duplicates Z: 13 12.963 1.882 0.163 0.915 0.917 0.750 CA 1.318 Z: 18 16.792 1.775 0.432 0.906 0.941 0.824 CA 1.210 17 residues pruned to eliminate duplicates Z: 11 16.645 1.926 0.658 0.852 0.900 0.600 CA 1.354 10 residues pruned to eliminate duplicates Z: 18 22.459 1.834 0.735 0.920 1.000 0.588 CB 1.206 19 residues pruned to eliminate duplicates Z: 10 12.045 1.693 0.596 0.859 1.000 0.556 CB 1.093 Z: 24 30.452 1.861 0.877 0.850 1.000 0.652 CA 1.347 22 residues pruned to eliminate duplicates Z: 15 24.031 1.929 0.748 0.878 0.929 0.714 CB 1.488 14 residues pruned to eliminate duplicates Z: 11 16.413 1.858 0.963 0.838 0.900 0.700 CA 1.182 11 residues pruned to eliminate duplicates Z: 17 19.005 1.744 0.541 0.856 0.938 0.688 CA 1.390 11 residues pruned to eliminate duplicates Z: 8 8.439 1.769 1.025 0.427 0.857 0.571 CB 1.122 Z: 19 14.310 1.667 0.548 0.794 0.833 0.611 CA 1.212 19 residues pruned to eliminate duplicates Z: 16 25.306 2.077 0.736 0.917 1.000 0.667 CB 1.279 16 residues pruned to eliminate duplicates Z: 14 17.790 2.045 0.417 0.757 0.923 0.538 CB 1.468 14 residues pruned to eliminate duplicates Z: 17 11.881 1.658 0.336 0.657 1.000 0.750 CA 1.158 Z: 18 27.151 2.030 0.945 0.889 1.000 0.588 CB 1.201 18 residues pruned to eliminate duplicates Z: 10 10.601 1.869 0.658 0.785 0.778 0.556 CA 1.141 10 residues pruned to eliminate duplicates Z: 17 23.863 2.057 0.574 0.925 1.000 0.875 CB 1.293 18 residues pruned to eliminate duplicates Z: 18 27.646 2.148 0.552 0.916 1.000 0.824 CA 1.420 18 residues pruned to eliminate duplicates Z: 7 7.423 1.504 0.605 0.795 0.833 0.500 N 1.164 Z: 9 7.083 1.556 0.263 0.811 1.000 0.500 N 0.972 9 residues pruned to eliminate duplicates Z: 17 16.072 1.781 0.540 0.854 1.000 0.688 CB 1.082 17 residues pruned to eliminate duplicates Z: 17 16.637 1.950 0.603 0.611 0.938 0.562 CB 1.278 15 residues pruned to eliminate duplicates Z: 11 16.839 1.913 0.551 0.926 1.000 1.000 CB 1.258 11 residues pruned to eliminate duplicates Z: 33 13.079 1.861 0.321 0.278 0.812 0.344 CA 1.488 33 residues pruned to eliminate duplicates Z: 14 15.901 1.816 0.738 0.858 1.000 0.462 CB 1.030 14 residues pruned to eliminate duplicates Z: 15 17.498 1.783 0.897 0.842 0.786 0.500 CA 1.311 15 residues pruned to eliminate duplicates Z: 15 11.370 1.947 0.541 0.551 0.857 0.571 CB 1.124 15 residues pruned to eliminate duplicates Z: 11 6.800 1.889 0.466 0.451 0.700 0.400 CB 1.166 Z: 16 22.170 2.051 0.566 0.913 1.000 0.933 CB 1.261 16 residues pruned to eliminate duplicates Z: 18 27.054 2.082 0.680 0.953 1.000 0.941 CB 1.292 18 residues pruned to eliminate duplicates Z: 19 20.346 1.888 0.386 0.909 1.000 0.889 CB 1.300 18 residues pruned to eliminate duplicates Z: 9 3.652 1.424 0.153 0.328 0.875 0.500 N 1.086 Z: 6 6.218 1.618 0.516 0.669 0.800 0.800 CB 1.211 Z: 6 14.631 1.893 0.948 0.655 1.000 0.600 CB 1.537 Z: 16 24.191 2.045 0.625 0.853 1.000 0.733 CB 1.389 16 residues pruned to eliminate duplicates Z: 14 25.178 1.938 0.750 0.906 1.000 0.846 CB 1.464 14 residues pruned to eliminate duplicates Z: 14 21.073 2.089 0.427 0.831 1.000 0.923 CB 1.473 14 residues pruned to eliminate duplicates Z: 11 14.601 1.775 0.650 0.752 1.000 0.500 CA 1.260 11 residues pruned to eliminate duplicates Z: 21 28.412 1.998 0.672 0.899 1.000 0.750 CB 1.360 21 residues pruned to eliminate duplicates Z: 15 17.270 1.861 0.726 0.817 0.929 0.643 CB 1.175 15 residues pruned to eliminate duplicates Z: 16 22.939 2.081 0.469 0.899 1.000 0.867 CB 1.384 16 residues pruned to eliminate duplicates Z: 7 3.970 1.463 0.235 0.469 0.833 0.833 CB 1.110 Z: 7 5.455 1.783 0.254 0.431 1.000 0.667 CB 1.070 Z: 20 15.174 1.881 0.494 0.509 0.947 0.526 CB 1.297 13 residues pruned to eliminate duplicates Z: 17 5.437 1.513 0.298 0.480 0.750 0.562 CB 0.942 Z: 13 26.245 1.977 0.925 0.854 1.000 0.583 CA 1.471 13 residues pruned to eliminate duplicates Z: 13 13.508 1.849 0.565 0.875 0.833 0.667 CA 1.176 13 residues pruned to eliminate duplicates Z: 8 10.396 1.606 0.470 0.883 1.000 0.857 CA 1.203 8 residues pruned to eliminate duplicates Z: 23 34.983 1.997 0.815 0.918 1.000 0.818 CB 1.451 24 residues pruned to eliminate duplicates Z: 14 23.848 2.011 0.761 0.876 0.923 0.615 CB 1.470 14 residues pruned to eliminate duplicates Z: 7 7.692 1.649 0.596 0.829 0.833 0.667 CB 1.077 7 residues pruned to eliminate duplicates Z: 22 18.120 1.988 0.503 0.612 0.857 0.619 CB 1.388 22 residues pruned to eliminate duplicates Z: 14 25.303 2.134 0.573 0.892 1.000 1.000 CB 1.502 14 residues pruned to eliminate duplicates Z: 11 16.022 2.069 0.210 0.914 1.000 1.000 CA 1.431 11 residues pruned to eliminate duplicates Z: 12 17.077 2.073 0.262 0.884 1.000 0.727 CB 1.422 12 residues pruned to eliminate duplicates Z: 16 24.422 2.060 0.743 0.917 1.000 0.933 CB 1.239 16 residues pruned to eliminate duplicates Z: 12 17.556 2.113 0.518 0.910 0.909 0.727 CB 1.287 12 residues pruned to eliminate duplicates Z: 15 21.605 2.080 0.532 0.805 1.000 0.571 CB 1.388 15 residues pruned to eliminate duplicates Z: 9 2.977 1.496 0.404 0.727 0.875 0.750 CB 0.466 Z: 14 5.205 1.675 0.280 0.265 0.769 0.385 CB 1.145 10 residues pruned to eliminate duplicates Z: 50 23.635 1.941 0.299 0.554 0.959 0.735 CB 1.325 70 residues pruned to eliminate duplicates Z: 16 18.364 1.828 0.496 0.825 0.867 0.600 CA 1.511 Z: 13 13.474 1.852 0.467 0.803 1.000 0.750 CA 1.099 13 residues pruned to eliminate duplicates Z: 24 31.621 1.944 0.994 0.893 0.913 0.696 CB 1.337 24 residues pruned to eliminate duplicates Z: 8 8.644 1.659 0.609 0.912 1.000 0.857 CB 0.867 8 residues pruned to eliminate duplicates Z: 17 18.016 1.728 0.852 0.878 0.938 0.750 CA 1.090 16 residues pruned to eliminate duplicates Z: 13 21.603 1.960 0.867 0.918 1.000 0.750 CB 1.202 14 residues pruned to eliminate duplicates Z: 14 18.219 2.002 0.305 0.854 0.923 0.846 CB 1.547 15 residues pruned to eliminate duplicates Z: 9 17.277 1.885 0.593 0.881 1.000 0.750 CB 1.473 9 residues pruned to eliminate duplicates Z: 16 8.881 1.779 0.582 0.387 0.800 0.667 CB 1.149 Z: 13 12.404 1.883 0.044 0.886 1.000 0.750 CA 1.314 13 residues pruned to eliminate duplicates Z: 18 14.611 1.759 0.532 0.600 0.882 0.647 CB 1.355 10 residues pruned to eliminate duplicates Z: 7 5.646 1.697 0.390 0.732 0.833 0.833 CA 0.951 Z: 7 7.910 1.695 0.620 0.476 1.000 0.333 O 1.204 Z: 8 13.087 1.925 0.533 0.758 1.000 0.714 CB 1.332 8 residues pruned to eliminate duplicates Z: 8 5.302 1.734 0.829 0.334 0.714 0.571 CA 1.060 14 residues pruned to eliminate duplicates Z: 25 36.453 1.919 0.928 0.906 1.000 0.625 CB 1.429 25 residues pruned to eliminate duplicates Z: 9 9.313 1.665 0.329 0.840 1.000 0.625 CA 1.111 9 residues pruned to eliminate duplicates Z: 12 7.931 1.746 0.103 0.562 1.000 0.818 CB 1.169 12 residues pruned to eliminate duplicates Z: 14 11.645 1.582 0.465 0.890 1.000 0.769 CA 1.003 10 residues pruned to eliminate duplicates Z: 9 6.537 1.991 0.428 0.415 0.750 0.500 CB 1.185 5 residues pruned to eliminate duplicates Z: 18 12.523 1.919 0.267 0.482 0.824 0.471 CB 1.545 18 residues pruned to eliminate duplicates Z: 7 10.196 1.670 0.768 0.868 1.000 0.667 CB 1.031 8 residues pruned to eliminate duplicates Z: 7 5.644 1.767 0.397 0.461 0.833 0.500 CA 1.165 7 residues pruned to eliminate duplicates Z: 8 7.599 1.353 0.875 0.807 0.857 0.714 N 1.011 7 residues pruned to eliminate duplicates Z: 6 3.003 1.557 0.341 0.540 0.600 0.600 CA 1.030 6 residues pruned to eliminate duplicates Z: 11 10.051 1.626 0.330 0.808 1.000 0.800 CA 1.123 10 residues pruned to eliminate duplicates Z: 7 8.658 1.665 0.688 0.846 1.000 0.833 CB 0.934 Z: 15 19.707 1.934 0.288 0.928 0.929 0.857 CB 1.595 14 residues pruned to eliminate duplicates Z: 17 23.287 1.912 0.987 0.918 0.938 0.625 CB 1.153 17 residues pruned to eliminate duplicates Z: 16 18.037 1.855 0.362 0.907 1.000 0.933 CB 1.310 15 residues pruned to eliminate duplicates Z: 30 11.549 1.879 0.369 0.376 0.793 0.483 CB 1.200 10 residues pruned to eliminate duplicates Z: 13 20.165 1.958 0.900 0.836 0.917 0.833 CB 1.278 13 residues pruned to eliminate duplicates Z: 12 15.342 1.783 0.689 0.816 0.909 0.545 N 1.284 12 residues pruned to eliminate duplicates Z: 14 12.877 2.132 0.391 0.747 0.846 0.692 CB 1.141 14 residues pruned to eliminate duplicates Z: 8 3.969 1.556 0.358 0.855 0.857 0.714 CB 0.611 Z: 9 11.452 1.835 0.673 0.877 0.875 0.625 N 1.095 9 residues pruned to eliminate duplicates Z: 8 4.456 1.594 0.481 0.824 1.000 1.000 CB 0.539 8 residues pruned to eliminate duplicates Z: 8 4.784 1.755 0.239 0.617 0.714 0.286 CB 1.042 Z: 7 8.452 1.625 0.577 0.777 1.000 0.333 CA 1.054 7 residues pruned to eliminate duplicates Z: 23 17.186 1.839 0.694 0.605 0.909 0.409 CB 1.170 17 residues pruned to eliminate duplicates Z: 23 34.540 1.987 1.131 0.895 0.955 0.545 CB 1.306 23 residues pruned to eliminate duplicates Z: 12 14.938 1.855 0.536 0.814 0.909 0.727 CA 1.322 12 residues pruned to eliminate duplicates Z: 19 17.683 1.680 0.724 0.828 0.778 0.444 CA 1.392 19 residues pruned to eliminate duplicates Z: 6 4.668 1.635 0.225 0.393 1.000 0.600 CA 1.167 Z: 13 19.775 1.830 0.574 0.883 1.000 0.917 CA 1.433 13 residues pruned to eliminate duplicates Z: 12 17.502 1.998 0.366 0.877 1.000 0.727 CA 1.404 12 residues pruned to eliminate duplicates Z: 6 6.721 1.619 0.437 0.849 0.800 0.800 CB 1.197 Z: 7 2.083 1.588 0.667 0.371 0.833 0.667 CB 0.443 Z: 13 17.412 2.181 0.464 0.773 0.917 0.750 CB 1.349 13 residues pruned to eliminate duplicates Z: 14 15.368 1.648 0.792 0.809 0.923 0.615 CB 1.194 15 residues pruned to eliminate duplicates Z: 16 22.371 2.076 0.541 0.908 1.000 0.933 CB 1.282 16 residues pruned to eliminate duplicates Z: 8 11.906 2.013 0.293 0.911 1.000 0.857 CB 1.225 8 residues pruned to eliminate duplicates Z: 9 5.378 1.553 0.625 0.363 0.875 0.500 CB 0.998 9 residues pruned to eliminate duplicates Z: 13 14.160 1.772 0.449 0.876 0.917 0.917 CA 1.262 13 residues pruned to eliminate duplicates Z: 8 8.114 2.051 0.181 0.827 1.000 1.000 CA 0.954 Z: 13 6.759 1.891 0.452 0.426 0.833 0.500 CB 0.921 13 residues pruned to eliminate duplicates Z: 8 17.278 1.974 0.615 0.768 1.000 0.857 CB 1.615 8 residues pruned to eliminate duplicates Z: 8 7.638 1.747 0.464 0.626 0.857 0.714 CB 1.170 8 residues pruned to eliminate duplicates Z: 15 16.822 1.793 0.467 0.915 0.929 0.929 CA 1.301 15 residues pruned to eliminate duplicates Z: 6 5.067 2.033 -0.018 0.444 0.800 0.600 CB 1.503 Z: 13 15.196 1.639 0.870 0.770 0.833 0.667 CB 1.351 13 residues pruned to eliminate duplicates Z: 22 20.414 2.020 0.581 0.592 0.905 0.619 CA 1.412 22 residues pruned to eliminate duplicates Z: 9 15.402 1.855 0.692 0.914 1.000 0.875 CA 1.228 13 residues pruned to eliminate duplicates Z: 21 11.304 1.799 0.578 0.381 0.950 0.400 CB 1.064 14 residues pruned to eliminate duplicates 6 1.429 1.493 0.489 0.296 0.600 0.400 CB 0.602 ? Z: 40 16.032 1.853 0.473 0.317 0.821 0.462 CB 1.402 34 residues pruned to eliminate duplicates Z: 15 26.462 1.978 0.862 0.867 1.000 0.857 CB 1.404 15 residues pruned to eliminate duplicates Z: 15 20.744 2.067 0.532 0.903 1.000 0.714 CB 1.248 15 residues pruned to eliminate duplicates Z: 16 15.549 1.864 0.555 0.845 0.867 0.667 CB 1.188 16 residues pruned to eliminate duplicates Z: 14 13.742 1.902 0.529 0.877 0.846 0.462 CB 1.125 14 residues pruned to eliminate duplicates Z: 21 31.574 2.035 0.757 0.922 0.950 0.950 CA 1.462 21 residues pruned to eliminate duplicates Z: 13 17.813 1.743 0.824 0.881 1.000 0.833 CA 1.171 11 residues pruned to eliminate duplicates Z: 7 4.634 1.673 0.319 0.491 0.833 0.500 CB 1.039 Z: 18 13.418 1.714 0.365 0.867 1.000 0.647 CB 1.018 18 residues pruned to eliminate duplicates Z: 13 7.742 1.750 0.256 0.319 0.917 0.500 CA 1.354 17 residues pruned to eliminate duplicates Z: 15 22.764 2.005 0.753 0.759 1.000 0.429 CB 1.375 15 residues pruned to eliminate duplicates Z: 15 12.709 1.639 0.321 0.720 1.000 0.643 CB 1.286 15 residues pruned to eliminate duplicates Z: 30 23.521 1.984 0.471 0.512 0.966 0.759 CB 1.532 33 residues pruned to eliminate duplicates Z: 23 30.839 1.985 0.813 0.909 0.955 0.682 CB 1.358 23 residues pruned to eliminate duplicates Z: 9 13.728 1.812 1.030 0.863 0.750 0.750 CB 1.290 9 residues pruned to eliminate duplicates Z: 7 5.226 2.048 0.454 0.667 0.667 0.500 CB 0.921 7 residues pruned to eliminate duplicates Z: 17 17.698 1.724 0.779 0.821 0.875 0.375 CA 1.248 18 residues pruned to eliminate duplicates Z: 14 9.314 1.869 0.119 0.449 1.000 0.692 CB 1.302 16 residues pruned to eliminate duplicates Z: 10 8.329 1.988 0.131 0.322 1.000 0.556 CB 1.502 10 residues pruned to eliminate duplicates Z: 44 21.800 1.882 0.489 0.491 0.930 0.651 CB 1.288 62 residues pruned to eliminate duplicates Z: 14 22.270 2.080 0.539 0.797 1.000 0.615 CB 1.488 14 residues pruned to eliminate duplicates Z: 12 7.384 1.772 0.217 0.540 0.818 0.636 CB 1.213 12 residues pruned to eliminate duplicates Z: 12 10.480 1.675 0.243 0.738 0.909 0.909 CB 1.348 12 residues pruned to eliminate duplicates Z: 37 24.705 2.038 0.473 0.650 0.944 0.722 CB 1.263 37 residues pruned to eliminate duplicates Z: 8 8.879 1.633 0.544 0.880 1.000 0.714 CB 0.965 Z: 20 29.298 2.115 0.853 0.742 0.947 0.737 CB 1.457 20 residues pruned to eliminate duplicates Z: 18 9.524 1.819 0.289 0.446 0.882 0.412 CB 1.180 Z: 9 6.879 1.661 0.267 0.574 0.875 0.375 CB 1.229 Z: 14 14.358 1.757 0.579 0.793 0.846 0.615 CA 1.311 12 residues pruned to eliminate duplicates Z: 7 7.302 1.773 0.270 0.795 1.000 0.667 CB 1.023 7 residues pruned to eliminate duplicates Z: 6 2.799 1.621 -0.004 0.762 0.600 0.600 CA 1.024 Z: 55 25.158 1.962 0.446 0.519 0.870 0.500 CB 1.360 61 residues pruned to eliminate duplicates Z: 17 13.088 1.931 0.028 0.852 0.875 0.875 CB 1.392 17 residues pruned to eliminate duplicates Z: 14 10.863 1.635 0.535 0.715 0.769 0.385 CB 1.284 14 residues pruned to eliminate duplicates Z: 9 8.943 1.590 0.497 0.854 0.875 0.750 CA 1.122 9 residues pruned to eliminate duplicates Z: 17 19.148 2.065 0.292 0.951 1.000 1.000 CA 1.236 17 residues pruned to eliminate duplicates Z: 10 11.792 1.599 0.404 0.893 1.000 0.778 CA 1.257 10 residues pruned to eliminate duplicates Z: 16 20.341 2.022 0.699 0.897 0.933 0.600 CB 1.172 16 residues pruned to eliminate duplicates Z: 9 5.569 1.833 0.179 0.220 1.000 0.375 CB 1.265 Z: 13 19.205 1.871 0.521 0.931 1.000 0.750 CB 1.361 12 residues pruned to eliminate duplicates 6 1.264 1.369 0.363 0.300 0.600 0.400 N 0.631 ? Z: 18 23.418 1.962 0.726 0.922 1.000 0.765 CB 1.180 18 residues pruned to eliminate duplicates Z: 6 3.276 1.790 0.475 0.781 0.400 0.400 CB 1.084 6 residues pruned to eliminate duplicates Z: 7 10.492 1.823 0.347 0.887 1.000 0.833 CA 1.257 7 residues pruned to eliminate duplicates Z: 14 11.389 1.701 0.595 0.492 0.846 0.615 CA 1.388 14 residues pruned to eliminate duplicates Z: 21 29.082 1.933 0.982 0.895 0.950 0.800 CB 1.281 21 residues pruned to eliminate duplicates Z: 9 10.626 1.730 0.413 0.735 1.000 0.750 CA 1.245 9 residues pruned to eliminate duplicates Z: 15 15.952 1.823 0.572 0.729 0.929 0.643 CA 1.304 15 residues pruned to eliminate duplicates Z: 56 25.327 1.912 0.391 0.483 0.909 0.655 CB 1.436 74 residues pruned to eliminate duplicates Z: 28 18.472 1.922 0.572 0.419 0.926 0.630 CB 1.382 28 residues pruned to eliminate duplicates Z: 15 11.263 1.683 0.592 0.765 1.000 0.643 CA 0.888 15 residues pruned to eliminate duplicates Z: 7 4.703 1.686 0.356 0.666 0.667 0.500 CB 1.081 7 residues pruned to eliminate duplicates Z: 16 18.325 2.003 0.739 0.895 0.933 0.733 CB 1.044 16 residues pruned to eliminate duplicates Z: 6 4.695 1.777 -0.059 0.327 1.000 0.400 CA 1.518 Z: 19 7.669 1.782 0.180 0.329 0.944 0.389 CB 1.099 19 residues pruned to eliminate duplicates Z: 14 14.154 1.794 0.301 0.889 1.000 0.769 CA 1.211 14 residues pruned to eliminate duplicates Z: 54 19.957 1.907 0.407 0.457 0.830 0.566 CB 1.287 51 residues pruned to eliminate duplicates Z: 35 20.192 1.878 0.417 0.549 0.912 0.647 CB 1.360 35 residues pruned to eliminate duplicates Z: 9 8.707 1.570 0.494 0.822 1.000 0.750 CB 0.992 8 residues pruned to eliminate duplicates Z: 15 23.788 1.937 0.570 0.847 1.000 0.714 CB 1.552 15 residues pruned to eliminate duplicates Z: 24 34.079 1.886 0.997 0.890 1.000 0.739 CA 1.357 24 residues pruned to eliminate duplicates Z: 18 17.893 1.810 0.354 0.927 1.000 0.941 CB 1.242 18 residues pruned to eliminate duplicates Z: 6 3.326 1.654 0.379 0.339 0.600 0.200 C 1.295 6 residues pruned to eliminate duplicates Z: 8 12.336 1.873 0.382 0.805 1.000 0.857 CB 1.380 8 residues pruned to eliminate duplicates Z: 6 5.519 1.626 0.683 0.843 0.800 0.600 CB 0.840 6 residues pruned to eliminate duplicates Z: 12 12.363 1.660 0.710 0.685 0.818 0.364 CB 1.355 12 residues pruned to eliminate duplicates Z: 14 8.310 1.587 0.615 0.565 0.769 0.385 CB 1.098 14 residues pruned to eliminate duplicates Z: 7 3.409 1.322 0.355 0.860 1.000 1.000 CB 0.571 5 residues pruned to eliminate duplicates Z: 10 17.341 1.879 0.712 0.785 1.000 0.667 CB 1.398 10 residues pruned to eliminate duplicates Z: 13 17.092 1.763 0.828 0.856 0.917 0.833 CA 1.232 13 residues pruned to eliminate duplicates Z: 14 13.248 1.798 0.229 0.913 1.000 1.000 CA 1.177 14 residues pruned to eliminate duplicates Z: 19 19.347 1.713 0.596 0.861 0.944 0.722 CA 1.298 17 residues pruned to eliminate duplicates Z: 6 3.817 1.427 0.583 0.824 1.000 0.800 CB 0.571 8 residues pruned to eliminate duplicates Z: 6 9.836 1.873 0.301 0.868 1.000 0.800 CA 1.319 6 residues pruned to eliminate duplicates Z: 15 21.306 1.831 0.969 0.822 0.929 0.571 CB 1.286 16 residues pruned to eliminate duplicates Z: 21 18.089 1.893 0.427 0.657 0.900 0.550 CB 1.438 15 residues pruned to eliminate duplicates Z: 9 13.239 1.865 0.502 0.732 1.000 0.625 CB 1.357 7 residues pruned to eliminate duplicates Z: 9 16.347 1.708 0.749 0.812 1.000 0.750 CB 1.473 10 residues pruned to eliminate duplicates Z: 7 4.957 1.474 0.536 0.698 0.833 0.833 CB 0.895 6 residues pruned to eliminate duplicates Z: 13 15.353 1.853 0.460 0.911 1.000 0.667 CA 1.161 13 residues pruned to eliminate duplicates Z: 23 40.381 2.022 0.967 0.916 1.000 0.864 CA 1.528 23 residues pruned to eliminate duplicates Z: 6 4.518 1.385 0.360 0.483 1.000 0.400 CB 1.091 Z: 8 9.524 1.765 0.858 0.407 1.000 0.714 CB 1.211 8 residues pruned to eliminate duplicates Z: 14 18.624 1.799 0.933 0.860 0.846 0.308 CB 1.291 14 residues pruned to eliminate duplicates Z: 11 6.169 1.694 0.305 0.390 0.800 0.500 N 1.239 11 residues pruned to eliminate duplicates Z: 8 7.055 1.601 0.441 0.900 1.000 1.000 CA 0.826 8 residues pruned to eliminate duplicates Z: 6 3.702 1.818 0.439 0.389 0.600 0.400 CB 1.185 7 residues pruned to eliminate duplicates Z: 10 3.691 1.424 0.269 0.292 0.667 0.556 N 1.289 Z: 18 8.358 1.677 0.322 0.331 0.824 0.471 CB 1.336 18 residues pruned to eliminate duplicates Z: 6 3.699 1.515 0.438 0.810 1.000 0.600 CB 0.580 6 residues pruned to eliminate duplicates Z: 22 13.858 1.820 0.451 0.651 0.905 0.667 CB 1.100 28 residues pruned to eliminate duplicates Z: 11 11.437 1.483 0.815 0.896 0.900 0.500 CB 1.070 10 residues pruned to eliminate duplicates Z: 10 4.051 1.326 0.418 0.365 0.889 0.333 O 0.935 Z: 19 12.115 1.745 0.486 0.553 0.833 0.556 CB 1.255 19 residues pruned to eliminate duplicates Z: 13 28.918 2.152 0.890 0.918 0.917 0.417 CB 1.579 13 residues pruned to eliminate duplicates Z: 10 8.114 1.399 0.414 0.794 0.889 0.667 O 1.188 10 residues pruned to eliminate duplicates Z: 10 3.707 1.407 0.531 0.382 0.667 0.333 CB 0.975 10 residues pruned to eliminate duplicates Z: 7 4.964 1.618 0.548 0.487 0.833 0.500 CB 0.983 7 residues pruned to eliminate duplicates Z: 24 33.076 1.925 0.884 0.904 0.957 0.565 CB 1.416 24 residues pruned to eliminate duplicates Z: 18 11.335 1.664 0.177 0.883 1.000 0.824 CB 1.015 18 residues pruned to eliminate duplicates Z: 13 6.652 1.509 0.366 0.445 0.917 0.667 CA 1.076 13 residues pruned to eliminate duplicates Z: 12 5.398 1.769 0.071 0.275 0.818 0.182 N 1.355 12 residues pruned to eliminate duplicates Z: 19 22.648 1.764 0.711 0.921 1.000 0.500 CB 1.244 19 residues pruned to eliminate duplicates Z: 15 23.911 2.009 0.696 0.787 1.000 0.857 CB 1.457 16 residues pruned to eliminate duplicates Z: 8 8.275 1.594 0.316 0.728 1.000 0.571 N 1.214 8 residues pruned to eliminate duplicates Z: 7 10.493 1.901 0.346 0.614 1.000 0.667 CB 1.503 8 residues pruned to eliminate duplicates Z: 8 10.426 1.660 0.595 0.837 1.000 0.857 CA 1.114 8 residues pruned to eliminate duplicates Z: 12 15.565 1.710 0.617 0.883 0.909 0.455 CA 1.349 12 residues pruned to eliminate duplicates Z: 21 11.868 1.818 0.500 0.355 0.800 0.400 CA 1.422 17 residues pruned to eliminate duplicates Z: 7 3.890 1.978 0.257 0.320 1.000 0.167 CB 0.779 7 residues pruned to eliminate duplicates Z: 12 7.653 1.905 0.444 0.393 0.909 0.455 CB 1.033 12 residues pruned to eliminate duplicates Z: 7 8.931 1.681 0.830 0.750 0.833 0.333 CB 1.138 7 residues pruned to eliminate duplicates Z: 16 17.571 2.089 0.203 0.709 1.000 0.733 CA 1.493 16 residues pruned to eliminate duplicates Z: 13 18.041 1.798 0.638 0.882 1.000 1.000 CB 1.280 13 residues pruned to eliminate duplicates 6 1.689 1.432 0.017 0.291 0.800 0.600 N 0.819 ? Z: 14 12.462 1.922 0.179 0.790 0.923 0.769 CB 1.281 14 residues pruned to eliminate duplicates Z: 22 14.432 1.874 0.483 0.471 0.952 0.667 N 1.225 20 residues pruned to eliminate duplicates Z: 15 15.695 1.803 0.638 0.909 0.929 0.857 CB 1.086 15 residues pruned to eliminate duplicates Z: 11 5.635 1.486 0.753 0.354 0.700 0.400 CA 1.144 6 1.663 1.297 0.207 0.459 0.600 0.400 CA 0.826 ? Z: 9 5.928 1.603 0.257 0.599 0.875 0.375 CB 1.081 9 residues pruned to eliminate duplicates Z: 6 5.044 1.633 0.167 0.628 1.000 0.600 CB 1.049 6 residues pruned to eliminate duplicates Z: 7 9.392 1.662 0.746 0.759 1.000 0.833 CB 1.049 8 residues pruned to eliminate duplicates Z: 6 3.188 1.431 0.838 0.781 0.800 0.600 CB 0.529 Z: 10 5.367 1.633 0.099 0.367 0.889 0.667 CB 1.293 Z: 17 8.951 1.817 0.419 0.470 0.812 0.500 CB 1.101 19 residues pruned to eliminate duplicates 6 0.900 1.418 0.197 0.109 0.800 0.200 CB 0.487 ? Z: 7 8.201 1.694 0.680 0.879 1.000 0.833 CB 0.853 7 residues pruned to eliminate duplicates Z: 10 21.036 2.173 0.846 0.899 0.889 0.556 CB 1.406 10 residues pruned to eliminate duplicates Z: 9 4.070 1.610 0.194 0.313 0.750 0.625 CB 1.227 9 residues pruned to eliminate duplicates Z: 8 5.904 1.556 0.426 0.780 1.000 0.714 CB 0.785 8 residues pruned to eliminate duplicates 7 1.160 1.128 0.307 0.427 0.667 0.333 C 0.519 ? Z: 24 9.483 1.798 0.243 0.403 0.870 0.609 CB 1.127 24 residues pruned to eliminate duplicates Z: 10 3.963 1.756 0.173 0.356 0.556 0.556 CB 1.349 Z: 8 2.876 1.736 0.411 0.270 0.714 0.429 CB 0.807 5 residues pruned to eliminate duplicates Z: 10 4.011 1.638 0.555 0.717 0.778 0.778 CB 0.555 10 residues pruned to eliminate duplicates Z: 7 4.245 1.638 0.750 0.327 1.000 0.500 CB 0.731 Z: 16 20.568 1.858 0.460 0.886 0.933 0.600 CB 1.514 16 residues pruned to eliminate duplicates Z: 13 10.368 1.751 0.362 0.754 0.833 0.667 CB 1.200 13 residues pruned to eliminate duplicates Z: 18 13.878 2.019 0.351 0.376 1.000 0.647 CA 1.409 18 residues pruned to eliminate duplicates Z: 8 9.590 1.687 0.533 0.856 1.000 0.571 CB 1.033 8 residues pruned to eliminate duplicates Z: 7 4.171 1.499 0.500 0.391 0.833 0.833 CB 1.020 Z: 10 13.123 1.797 0.624 0.827 0.889 0.444 CB 1.272 10 residues pruned to eliminate duplicates Z: 14 15.200 1.823 0.333 0.926 1.000 0.846 CA 1.217 14 residues pruned to eliminate duplicates Z: 11 4.675 1.423 0.585 0.320 0.700 0.400 CB 1.142 9 residues pruned to eliminate duplicates Z: 60 31.781 1.982 0.571 0.546 0.898 0.695 CB 1.414 60 residues pruned to eliminate duplicates Z: 9 3.346 1.262 0.495 0.379 0.750 0.625 O 0.952 Z: 12 4.857 1.976 0.164 0.362 0.727 0.364 CB 1.016 12 residues pruned to eliminate duplicates Z: 15 13.469 1.741 0.402 0.703 1.000 0.929 CA 1.226 15 residues pruned to eliminate duplicates Z: 13 7.341 1.789 0.298 0.396 0.833 0.750 CB 1.222 22 residues pruned to eliminate duplicates Z: 17 14.562 1.814 0.528 0.623 0.938 0.500 CA 1.247 20 residues pruned to eliminate duplicates Z: 11 6.497 1.725 0.584 0.379 0.800 0.700 CB 1.070 11 residues pruned to eliminate duplicates Z: 10 14.009 1.816 0.577 0.863 0.889 0.556 CB 1.345 10 residues pruned to eliminate duplicates Z: 8 2.667 1.386 0.572 0.559 0.714 0.429 CB 0.612 Z: 17 23.249 1.842 0.785 0.944 1.000 0.938 CB 1.225 17 residues pruned to eliminate duplicates Z: 18 10.053 1.591 0.257 0.673 0.765 0.647 CA 1.359 18 residues pruned to eliminate duplicates Z: 13 14.519 1.702 0.892 0.683 0.833 0.417 CB 1.319 13 residues pruned to eliminate duplicates Z: 13 12.780 1.641 0.480 0.874 1.000 0.833 CA 1.106 13 residues pruned to eliminate duplicates Z: 17 20.170 1.916 0.701 0.671 0.938 0.625 CA 1.410 16 residues pruned to eliminate duplicates 6 1.358 1.146 0.193 0.443 0.800 0.600 CB 0.589 ? Z: 6 2.769 1.161 0.874 0.476 0.800 0.400 CB 0.729 Z: 7 2.246 1.404 -0.029 0.384 0.833 0.667 CB 0.913 3 residues pruned to eliminate duplicates Z: 6 2.320 1.277 0.761 0.296 0.600 0.400 CB 0.966 Z: 17 16.386 1.800 0.577 0.858 0.938 0.688 CB 1.134 18 residues pruned to eliminate duplicates Z: 7 3.268 1.819 0.104 0.455 0.833 0.500 CB 0.835 5 residues pruned to eliminate duplicates Z: 15 10.251 1.934 0.347 0.386 0.786 0.500 CB 1.512 15 residues pruned to eliminate duplicates Z: 7 2.764 1.310 -0.031 0.421 0.833 0.333 CB 1.158 Z: 16 7.657 1.841 0.273 0.336 0.933 0.267 CB 1.081 16 residues pruned to eliminate duplicates Z: 18 17.487 1.712 0.731 0.781 0.824 0.706 CA 1.356 18 residues pruned to eliminate duplicates Z: 14 19.273 2.077 0.398 0.813 1.000 0.923 CA 1.402 14 residues pruned to eliminate duplicates Z: 16 9.951 1.734 0.487 0.790 0.800 0.600 CB 0.966 16 residues pruned to eliminate duplicates Z: 23 20.877 1.970 0.642 0.507 0.955 0.682 CB 1.432 23 residues pruned to eliminate duplicates Z: 9 2.355 1.448 0.285 0.288 0.625 0.375 CB 0.908 Z: 14 18.792 1.645 1.000 0.770 0.923 0.462 O 1.352 23 residues pruned to eliminate duplicates Z: 19 14.504 1.950 0.296 0.435 1.000 0.778 CB 1.447 19 residues pruned to eliminate duplicates Z: 27 17.698 1.977 0.591 0.449 0.808 0.500 CB 1.439 27 residues pruned to eliminate duplicates Z: 6 4.182 1.353 0.626 0.434 0.800 0.600 C 1.139 Z: 6 4.696 1.520 0.505 0.487 0.800 0.400 O 1.162 6 1.894 1.402 0.454 0.296 0.600 0.400 CA 0.870 ? Z: 7 2.839 1.349 0.420 0.408 0.833 0.167 CB 0.799 Z: 13 16.019 1.793 0.662 0.744 0.917 0.667 CB 1.360 13 residues pruned to eliminate duplicates Z: 6 3.250 1.501 -0.178 0.699 1.000 0.400 CB 0.983 Z: 17 18.481 1.711 0.747 0.834 0.875 0.750 CB 1.325 17 residues pruned to eliminate duplicates Z: 7 3.014 1.464 0.360 0.247 0.667 0.333 CA 1.242 Z: 13 8.337 1.588 0.173 0.875 0.917 0.750 CA 1.025 13 residues pruned to eliminate duplicates Z: 6 3.273 1.321 0.007 0.601 1.000 0.400 N 0.999 Using tripeptides from previous cycle as seeds Z: 13 27.133 2.009 0.911 0.842 1.000 0.667 CB 1.521 13 residues pruned to eliminate duplicates Z: 13 11.000 1.896 0.671 0.599 0.833 0.750 CB 1.094 13 residues pruned to eliminate duplicates Z: 11 23.365 2.065 0.721 0.898 0.900 0.800 CA 1.652 11 residues pruned to eliminate duplicates Z: 12 23.146 2.014 0.859 0.899 0.909 0.909 CB 1.466 12 residues pruned to eliminate duplicates Z: 14 18.639 1.963 0.838 0.836 0.923 0.923 CB 1.162 14 residues pruned to eliminate duplicates Z: 13 23.939 2.010 0.905 0.894 1.000 0.667 CB 1.295 13 residues pruned to eliminate duplicates Z: 14 18.647 1.960 0.700 0.828 0.923 0.538 CB 1.266 14 residues pruned to eliminate duplicates Z: 11 18.996 2.046 0.672 0.832 0.800 0.600 CA 1.648 11 residues pruned to eliminate duplicates Z: 12 23.285 2.050 0.849 0.903 0.909 0.545 CB 1.452 12 residues pruned to eliminate duplicates Z: 13 24.475 1.994 1.063 0.912 1.000 0.750 CB 1.216 13 residues pruned to eliminate duplicates Z: 14 23.787 1.953 0.794 0.893 1.000 0.615 CB 1.352 14 residues pruned to eliminate duplicates Z: 14 18.931 1.933 0.706 0.887 1.000 0.846 CB 1.148 13 residues pruned to eliminate duplicates Z: 7 8.072 1.572 0.325 0.738 1.000 0.667 CA 1.278 6 residues pruned to eliminate duplicates Z: 6 7.807 1.594 0.576 0.705 1.000 0.400 CA 1.153 6 residues pruned to eliminate duplicates Z: 7 7.644 1.622 0.351 0.689 1.000 0.333 CB 1.198 7 residues pruned to eliminate duplicates Z: 7 4.631 1.600 0.285 0.586 0.833 0.333 CB 1.016 7 residues pruned to eliminate duplicates Z: 8 6.933 1.478 0.463 0.635 1.000 0.571 CA 1.068 8 residues pruned to eliminate duplicates Z: 8 2.733 1.531 0.400 0.162 0.714 0.429 CB 1.018 Z: 11 9.897 1.706 0.113 0.835 1.000 0.700 CA 1.234 11 residues pruned to eliminate duplicates Z: 11 9.707 1.969 0.393 0.531 0.700 0.400 CA 1.551 11 residues pruned to eliminate duplicates Z: 23 14.727 1.758 0.611 0.527 0.773 0.500 CB 1.396 25 residues pruned to eliminate duplicates Z: 6 7.980 1.793 0.222 0.849 1.000 1.000 CA 1.207 6 residues pruned to eliminate duplicates Z: 10 10.711 1.952 0.230 0.546 0.889 0.444 CB 1.599 10 residues pruned to eliminate duplicates Z: 15 10.733 1.797 0.531 0.544 0.786 0.571 CA 1.272 23 residues pruned to eliminate duplicates Z: 14 26.120 2.167 0.693 0.814 1.000 0.769 CB 1.502 14 residues pruned to eliminate duplicates Z: 17 22.382 2.156 0.457 0.684 0.938 0.625 CB 1.604 17 residues pruned to eliminate duplicates Z: 14 22.601 1.947 0.653 0.863 1.000 0.692 CB 1.429 14 residues pruned to eliminate duplicates Z: 19 22.362 1.988 0.530 0.623 0.944 0.611 CA 1.633 19 residues pruned to eliminate duplicates Z: 17 17.011 2.051 0.314 0.630 0.938 0.625 CB 1.490 17 residues pruned to eliminate duplicates Z: 15 19.275 2.146 0.648 0.712 0.929 0.500 CB 1.294 15 residues pruned to eliminate duplicates Z: 14 22.333 1.924 0.718 0.902 1.000 0.538 CB 1.337 14 residues pruned to eliminate duplicates Z: 15 17.423 2.110 0.485 0.676 0.857 0.357 CB 1.475 15 residues pruned to eliminate duplicates Z: 17 16.453 2.017 0.455 0.645 0.875 0.562 CB 1.400 16 residues pruned to eliminate duplicates Z: 14 22.389 1.945 0.666 0.897 0.923 0.385 CB 1.486 14 residues pruned to eliminate duplicates Z: 17 17.970 2.115 0.492 0.654 0.938 0.438 CB 1.316 17 residues pruned to eliminate duplicates Z: 15 20.486 2.185 0.518 0.719 0.929 0.500 CB 1.458 15 residues pruned to eliminate duplicates Z: 17 19.754 2.152 0.485 0.671 0.875 0.500 CB 1.507 18 residues pruned to eliminate duplicates Z: 16 16.743 2.008 0.363 0.650 0.933 0.400 CB 1.472 16 residues pruned to eliminate duplicates Z: 20 16.881 1.986 0.382 0.553 0.947 0.421 CB 1.414 20 residues pruned to eliminate duplicates Z: 17 21.608 2.123 0.419 0.742 1.000 0.875 CB 1.444 17 residues pruned to eliminate duplicates Z: 18 21.745 2.132 0.415 0.733 0.941 0.824 CB 1.506 18 residues pruned to eliminate duplicates Z: 20 19.907 2.101 0.556 0.623 0.895 0.632 CB 1.391 20 residues pruned to eliminate duplicates Z: 16 21.027 1.998 0.629 0.692 1.000 0.800 CB 1.399 16 residues pruned to eliminate duplicates Z: 18 22.592 2.147 0.501 0.715 0.941 0.529 CB 1.487 18 residues pruned to eliminate duplicates Z: 18 24.528 2.140 0.611 0.725 0.941 0.647 CB 1.497 18 residues pruned to eliminate duplicates Z: 20 21.988 2.100 0.637 0.629 0.947 0.737 CB 1.372 20 residues pruned to eliminate duplicates Z: 18 20.429 2.123 0.419 0.688 0.941 0.706 CB 1.471 18 residues pruned to eliminate duplicates Z: 19 23.035 2.142 0.740 0.620 0.944 0.611 CB 1.377 16 residues pruned to eliminate duplicates Z: 13 24.372 2.191 0.594 0.822 1.000 0.583 CB 1.524 13 residues pruned to eliminate duplicates Z: 18 21.735 2.118 0.610 0.741 0.941 0.529 CB 1.324 18 residues pruned to eliminate duplicates Z: 18 23.753 2.144 0.663 0.718 0.941 0.647 CB 1.409 18 residues pruned to eliminate duplicates Z: 18 21.495 2.151 0.506 0.704 0.941 0.529 CB 1.420 18 residues pruned to eliminate duplicates Z: 18 23.854 2.163 0.721 0.688 0.941 0.647 CB 1.390 19 residues pruned to eliminate duplicates Z: 13 22.434 2.192 0.619 0.832 0.917 0.583 CB 1.494 15 residues pruned to eliminate duplicates Z: 15 18.881 2.011 0.376 0.799 1.000 0.643 CB 1.404 15 residues pruned to eliminate duplicates Z: 20 21.513 2.036 0.885 0.638 1.000 0.474 CB 1.130 20 residues pruned to eliminate duplicates Z: 19 12.871 1.813 0.325 0.554 0.889 0.667 CB 1.348 15 residues pruned to eliminate duplicates Z: 10 11.616 1.734 0.462 0.731 1.000 0.556 CA 1.241 10 residues pruned to eliminate duplicates Z: 15 10.412 1.833 0.315 0.514 1.000 0.714 CB 1.139 15 residues pruned to eliminate duplicates Z: 17 10.856 1.840 0.341 0.504 0.875 0.688 CB 1.252 17 residues pruned to eliminate duplicates Z: 16 13.856 1.887 0.319 0.623 1.000 0.800 CB 1.280 16 residues pruned to eliminate duplicates Z: 15 16.332 1.929 0.465 0.683 1.000 0.929 CB 1.306 16 residues pruned to eliminate duplicates Z: 7 10.709 1.684 0.779 0.816 1.000 1.000 CA 1.109 6 residues pruned to eliminate duplicates Z: 8 11.709 1.605 0.779 0.821 1.000 0.571 CB 1.173 8 residues pruned to eliminate duplicates Z: 7 13.752 1.819 0.734 0.844 1.000 0.667 CA 1.325 7 residues pruned to eliminate duplicates Z: 16 15.022 1.897 0.410 0.624 1.000 0.800 CB 1.290 16 residues pruned to eliminate duplicates Z: 11 10.566 1.915 0.352 0.425 1.000 0.800 CB 1.395 11 residues pruned to eliminate duplicates Z: 12 17.613 1.947 0.489 0.735 1.000 0.818 N 1.483 12 residues pruned to eliminate duplicates Z: 19 15.021 1.699 0.498 0.556 0.944 0.611 CB 1.395 14 residues pruned to eliminate duplicates Z: 11 14.880 1.908 0.342 0.893 0.900 0.900 CA 1.466 11 residues pruned to eliminate duplicates Z: 14 12.463 1.795 0.684 0.696 0.692 0.692 CA 1.381 14 residues pruned to eliminate duplicates Z: 12 15.437 1.868 0.684 0.823 0.909 0.818 N 1.230 12 residues pruned to eliminate duplicates Z: 9 17.009 1.904 1.095 0.727 0.875 0.625 CA 1.405 9 residues pruned to eliminate duplicates Z: 9 15.550 1.868 0.878 0.780 1.000 0.750 N 1.223 9 residues pruned to eliminate duplicates Z: 17 18.317 1.786 0.711 0.640 1.000 0.625 N 1.315 28 residues pruned to eliminate duplicates Z: 12 18.842 1.931 0.927 0.821 0.818 0.182 CA 1.413 12 residues pruned to eliminate duplicates Z: 19 17.531 1.724 0.733 0.612 1.000 0.556 N 1.244 18 residues pruned to eliminate duplicates Z: 7 6.108 1.568 0.720 0.567 0.833 0.667 CA 1.039 Z: 11 9.539 1.905 0.502 0.461 0.800 0.500 CB 1.372 19 residues pruned to eliminate duplicates Z: 8 3.067 1.447 0.597 0.342 0.714 0.286 N 0.834 8 residues pruned to eliminate duplicates Z: 14 11.352 1.942 0.428 0.447 0.923 0.692 CB 1.299 13 residues pruned to eliminate duplicates Z: 7 3.868 1.255 0.320 0.517 1.000 0.333 CB 0.937 Z: 7 3.392 1.327 0.657 0.397 0.667 0.500 CA 1.054 7 residues pruned to eliminate duplicates Z: 17 9.670 1.947 0.346 0.318 0.875 0.438 CB 1.289 17 residues pruned to eliminate duplicates Z: 35 13.949 1.833 0.342 0.400 0.824 0.441 CB 1.312 45 residues pruned to eliminate duplicates Z: 9 2.962 1.638 0.159 0.190 0.875 0.500 CB 0.914 9 residues pruned to eliminate duplicates Z: 17 12.528 1.949 0.322 0.325 1.000 0.500 CB 1.473 18 residues pruned to eliminate duplicates Z: 7 7.950 2.037 0.181 0.615 1.000 0.667 CB 1.209 7 residues pruned to eliminate duplicates Z: 14 6.305 1.855 0.027 0.243 0.923 0.385 CA 1.338 14 residues pruned to eliminate duplicates Z: 7 6.535 2.086 0.273 0.343 0.833 0.500 CA 1.430 7 residues pruned to eliminate duplicates Z: 10 6.520 1.928 0.052 0.381 0.889 0.556 CB 1.369 10 residues pruned to eliminate duplicates Z: 22 11.678 1.844 0.415 0.292 0.905 0.429 CB 1.364 23 residues pruned to eliminate duplicates Z: 7 3.454 1.360 0.493 0.345 0.833 0.333 O 0.986 7 residues pruned to eliminate duplicates Z: 18 14.485 1.732 0.560 0.675 0.824 0.294 CB 1.343 19 residues pruned to eliminate duplicates Z: 6 5.527 1.438 0.701 0.622 0.800 0.400 CA 1.126 6 residues pruned to eliminate duplicates Z: 19 14.340 1.660 0.543 0.652 0.833 0.556 O 1.374 19 residues pruned to eliminate duplicates Z: 13 14.783 1.705 0.655 0.712 0.917 0.417 CB 1.362 13 residues pruned to eliminate duplicates Z: 19 11.623 1.532 0.596 0.604 0.833 0.444 CB 1.219 12 residues pruned to eliminate duplicates Z: 14 15.942 1.717 0.684 0.725 0.923 0.538 CB 1.353 14 residues pruned to eliminate duplicates Z: 17 16.321 1.734 0.596 0.669 0.875 0.375 CA 1.441 17 residues pruned to eliminate duplicates Z: 18 14.509 1.769 0.438 0.570 0.882 0.529 CB 1.465 18 residues pruned to eliminate duplicates Z: 19 11.920 1.617 0.654 0.553 0.778 0.389 CA 1.283 19 residues pruned to eliminate duplicates Z: 10 15.199 1.788 0.717 0.761 1.000 0.444 CB 1.308 10 residues pruned to eliminate duplicates Z: 10 14.314 1.749 0.654 0.805 1.000 0.889 CB 1.263 10 residues pruned to eliminate duplicates Z: 26 12.751 1.744 0.286 0.483 0.840 0.480 CB 1.377 26 residues pruned to eliminate duplicates Z: 28 12.016 1.725 0.416 0.416 0.815 0.296 CB 1.268 28 residues pruned to eliminate duplicates Z: 10 8.304 1.607 0.520 0.550 1.000 0.444 N 1.078 10 residues pruned to eliminate duplicates Z: 6 4.935 1.599 0.289 0.571 0.800 0.600 O 1.250 6 residues pruned to eliminate duplicates Z: 9 6.027 1.567 0.336 0.678 1.000 0.875 CB 0.864 9 residues pruned to eliminate duplicates Z: 9 5.966 1.543 0.332 0.671 1.000 0.875 CB 0.877 9 residues pruned to eliminate duplicates Z: 10 8.911 1.567 0.694 0.715 1.000 0.667 CB 0.921 11 residues pruned to eliminate duplicates Z: 7 9.127 1.730 0.683 0.869 1.000 0.500 CB 0.935 7 residues pruned to eliminate duplicates Z: 10 8.053 1.562 0.572 0.678 1.000 0.667 CB 0.928 10 residues pruned to eliminate duplicates Z: 9 6.633 1.632 0.287 0.705 0.875 0.375 CB 1.060 8 residues pruned to eliminate duplicates Z: 7 7.352 1.709 0.223 0.816 1.000 0.500 CA 1.091 7 residues pruned to eliminate duplicates Z: 13 5.909 1.559 0.514 0.402 0.750 0.333 N 1.069 14 residues pruned to eliminate duplicates Z: 7 7.669 1.719 0.600 0.758 0.833 0.167 CA 1.086 7 residues pruned to eliminate duplicates Z: 9 5.259 1.529 0.276 0.637 0.875 0.625 CA 0.958 9 residues pruned to eliminate duplicates Z: 26 14.710 1.689 0.597 0.615 0.880 0.400 CB 1.111 18 residues pruned to eliminate duplicates Z: 18 14.737 1.728 0.513 0.826 1.000 0.588 CB 1.031 18 residues pruned to eliminate duplicates Z: 28 8.296 1.579 0.498 0.414 0.778 0.370 CB 0.949 28 residues pruned to eliminate duplicates Z: 17 8.739 1.703 0.489 0.590 0.812 0.375 CB 0.973 17 residues pruned to eliminate duplicates Z: 24 9.752 1.781 0.248 0.649 0.739 0.348 CB 1.078 24 residues pruned to eliminate duplicates Z: 20 12.026 1.827 0.444 0.504 0.947 0.421 CB 1.100 18 residues pruned to eliminate duplicates Z: 12 11.298 1.750 0.613 0.885 0.909 0.818 CB 0.959 12 residues pruned to eliminate duplicates Z: 20 14.507 1.818 0.462 0.725 0.842 0.526 CB 1.214 20 residues pruned to eliminate duplicates Z: 18 13.247 1.798 0.442 0.651 0.882 0.529 CB 1.220 18 residues pruned to eliminate duplicates Z: 20 15.341 1.846 0.535 0.764 0.895 0.474 CB 1.098 19 residues pruned to eliminate duplicates Z: 18 12.183 1.730 0.429 0.713 0.941 0.706 CB 1.047 18 residues pruned to eliminate duplicates Z: 21 11.106 1.798 0.472 0.678 0.800 0.450 CB 0.995 21 residues pruned to eliminate duplicates Z: 18 13.618 1.859 0.407 0.584 0.882 0.647 CB 1.320 18 residues pruned to eliminate duplicates Z: 38 12.958 1.711 0.618 0.358 0.757 0.324 CB 1.186 38 residues pruned to eliminate duplicates Z: 6 8.801 1.772 0.452 0.545 1.000 0.800 CA 1.465 6 residues pruned to eliminate duplicates Z: 18 13.605 1.851 0.459 0.509 0.941 0.529 CB 1.287 18 residues pruned to eliminate duplicates Z: 7 6.276 2.030 0.570 0.327 0.667 0.167 CB 1.459 7 residues pruned to eliminate duplicates Z: 19 7.571 1.782 0.526 0.349 0.667 0.444 CB 1.160 19 residues pruned to eliminate duplicates Z: 21 10.465 1.878 0.297 0.450 0.850 0.450 CB 1.190 21 residues pruned to eliminate duplicates 6 1.355 1.562 -0.070 0.158 0.800 0.600 CB 0.792 ? 7 1.712 1.545 -0.168 0.232 0.667 0.333 O 1.113 ? Z: 6 3.017 1.559 -0.090 0.295 1.000 0.400 CB 1.196 Z: 19 18.567 1.716 0.612 0.747 0.944 0.500 CA 1.343 25 residues pruned to eliminate duplicates Z: 17 14.746 1.663 0.654 0.772 0.812 0.562 CA 1.297 17 residues pruned to eliminate duplicates Z: 17 17.457 1.731 0.682 0.737 0.938 0.625 CB 1.292 17 residues pruned to eliminate duplicates Z: 17 13.751 1.670 0.703 0.779 0.812 0.688 CA 1.163 17 residues pruned to eliminate duplicates Z: 17 13.510 1.636 0.487 0.749 0.875 0.562 CA 1.270 17 residues pruned to eliminate duplicates Z: 13 15.729 1.765 1.096 0.663 0.833 0.500 CA 1.267 13 residues pruned to eliminate duplicates Z: 12 13.600 1.747 0.836 0.728 0.818 0.636 CA 1.272 12 residues pruned to eliminate duplicates Z: 12 17.976 1.834 0.915 0.738 0.909 0.545 CA 1.371 12 residues pruned to eliminate duplicates Z: 11 17.468 1.857 0.919 0.857 0.900 0.700 CA 1.270 11 residues pruned to eliminate duplicates Z: 13 14.166 1.741 0.938 0.724 0.750 0.417 CA 1.320 13 residues pruned to eliminate duplicates Z: 12 13.860 1.766 0.959 0.762 0.818 0.545 CA 1.170 12 residues pruned to eliminate duplicates Z: 8 11.449 1.760 0.985 0.718 0.714 0.571 CB 1.424 8 residues pruned to eliminate duplicates Z: 9 10.084 1.650 0.980 0.582 0.875 0.500 CA 1.153 9 residues pruned to eliminate duplicates Z: 12 18.609 1.802 0.971 0.874 0.909 0.636 CB 1.265 12 residues pruned to eliminate duplicates Z: 6 2.414 1.569 -0.184 0.507 0.800 0.400 CA 1.046 6 residues pruned to eliminate duplicates Z: 9 4.799 1.492 0.211 0.470 0.875 0.500 CA 1.106 13 residues pruned to eliminate duplicates Z: 7 6.330 1.498 0.405 0.799 0.833 0.667 O 1.134 7 residues pruned to eliminate duplicates Z: 10 7.990 1.567 0.523 0.455 1.000 0.556 O 1.168 9 residues pruned to eliminate duplicates Z: 18 16.364 1.693 0.500 0.839 0.882 0.647 CA 1.322 18 residues pruned to eliminate duplicates Z: 16 16.378 1.796 0.617 0.751 0.867 0.667 CA 1.344 16 residues pruned to eliminate duplicates Z: 16 18.025 1.798 0.582 0.826 0.933 0.733 CA 1.322 16 residues pruned to eliminate duplicates Z: 21 15.644 1.668 0.614 0.630 0.850 0.700 CA 1.353 21 residues pruned to eliminate duplicates Z: 15 19.912 1.817 0.710 0.835 0.929 0.643 CA 1.382 15 residues pruned to eliminate duplicates Z: 14 20.524 1.804 0.723 0.817 1.000 0.692 CA 1.391 14 residues pruned to eliminate duplicates Z: 12 13.497 1.805 0.912 0.660 0.818 0.636 CB 1.242 12 residues pruned to eliminate duplicates Z: 12 12.470 1.772 0.669 0.686 0.818 0.545 CB 1.310 12 residues pruned to eliminate duplicates Z: 11 12.509 1.787 0.737 0.681 0.800 0.600 CA 1.349 11 residues pruned to eliminate duplicates Z: 12 9.458 1.645 0.607 0.533 0.909 0.545 CA 1.149 12 residues pruned to eliminate duplicates Z: 11 14.695 1.860 0.885 0.698 0.900 0.600 CB 1.230 11 residues pruned to eliminate duplicates Z: 17 19.914 1.752 0.954 0.864 0.875 0.625 CA 1.219 18 residues pruned to eliminate duplicates Z: 19 23.629 1.731 1.104 0.811 0.889 0.556 CB 1.312 19 residues pruned to eliminate duplicates Z: 17 21.364 1.787 0.835 0.822 0.938 0.438 CB 1.315 16 residues pruned to eliminate duplicates Z: 18 23.009 1.723 0.962 0.888 0.882 0.471 CA 1.349 18 residues pruned to eliminate duplicates Z: 20 17.913 1.691 0.759 0.775 0.842 0.421 CA 1.287 20 residues pruned to eliminate duplicates Z: 8 7.013 1.534 0.584 0.761 1.000 0.714 CA 0.865 Z: 12 7.222 1.439 0.465 0.825 1.000 0.636 CA 0.780 8 residues pruned to eliminate duplicates Z: 13 8.551 1.446 0.542 0.814 1.000 0.333 CA 0.842 12 residues pruned to eliminate duplicates Z: 9 4.783 1.399 0.460 0.846 0.875 0.625 CA 0.703 9 residues pruned to eliminate duplicates Z: 10 5.283 1.424 0.709 0.662 0.778 0.778 CA 0.801 10 residues pruned to eliminate duplicates Z: 11 7.059 1.462 0.567 0.788 0.900 0.700 CA 0.840 11 residues pruned to eliminate duplicates Z: 8 6.194 1.436 0.484 0.818 1.000 0.714 CA 0.834 8 residues pruned to eliminate duplicates Z: 12 9.422 1.458 0.547 0.783 1.000 0.455 CA 0.982 12 residues pruned to eliminate duplicates Z: 12 6.032 1.433 0.438 0.770 0.727 0.273 CA 0.955 12 residues pruned to eliminate duplicates Z: 10 6.134 1.523 0.265 0.730 0.889 0.556 CA 0.971 10 residues pruned to eliminate duplicates Z: 17 18.085 1.913 0.697 0.640 0.938 0.500 CB 1.303 16 residues pruned to eliminate duplicates Z: 6 5.852 1.533 1.103 0.444 1.000 0.400 CA 0.860 6 residues pruned to eliminate duplicates Z: 17 17.806 1.940 0.505 0.616 1.000 0.500 CB 1.366 17 residues pruned to eliminate duplicates Z: 17 19.548 1.927 0.692 0.661 1.000 0.750 CB 1.292 17 residues pruned to eliminate duplicates Z: 15 19.380 1.869 0.629 0.781 1.000 0.714 CB 1.328 15 residues pruned to eliminate duplicates Z: 13 17.009 1.850 0.415 0.905 1.000 0.917 CB 1.335 13 residues pruned to eliminate duplicates Z: 16 17.478 1.936 0.512 0.673 1.000 0.733 CB 1.314 16 residues pruned to eliminate duplicates Z: 19 18.447 1.866 0.585 0.594 1.000 0.556 CB 1.344 17 residues pruned to eliminate duplicates Z: 14 14.386 1.826 0.341 0.907 0.923 0.846 CB 1.254 14 residues pruned to eliminate duplicates Z: 17 13.896 1.909 0.350 0.609 0.938 0.438 CB 1.296 17 residues pruned to eliminate duplicates Z: 13 14.810 2.016 0.676 0.514 0.917 0.417 CA 1.361 13 residues pruned to eliminate duplicates Z: 22 14.305 1.917 0.523 0.470 0.905 0.619 N 1.219 22 residues pruned to eliminate duplicates Z: 22 14.866 1.901 0.427 0.487 0.905 0.571 N 1.339 22 residues pruned to eliminate duplicates Z: 7 7.255 1.795 0.654 0.458 1.000 0.833 N 1.042 Z: 6 5.770 1.480 0.980 0.424 0.800 0.600 CA 1.191 6 residues pruned to eliminate duplicates Z: 22 9.641 1.809 0.280 0.364 0.905 0.524 CB 1.162 22 residues pruned to eliminate duplicates Z: 14 5.175 1.980 0.156 0.323 0.692 0.154 CB 1.101 14 residues pruned to eliminate duplicates Z: 6 6.988 2.249 0.112 0.333 1.000 0.400 CB 1.500 6 residues pruned to eliminate duplicates Z: 41 17.370 1.890 0.369 0.436 0.850 0.500 CB 1.334 44 residues pruned to eliminate duplicates Z: 7 4.105 1.718 0.064 0.443 0.833 0.333 CB 1.166 Z: 7 6.448 1.746 0.223 0.655 1.000 0.833 CB 1.068 7 residues pruned to eliminate duplicates Z: 27 21.025 2.025 0.365 0.534 0.962 0.500 CB 1.500 27 residues pruned to eliminate duplicates Z: 27 23.734 2.032 0.341 0.598 1.000 0.808 CB 1.556 27 residues pruned to eliminate duplicates Z: 27 25.551 2.074 0.350 0.620 1.000 0.731 CB 1.598 27 residues pruned to eliminate duplicates Z: 30 23.816 2.013 0.458 0.519 0.966 0.759 CB 1.532 30 residues pruned to eliminate duplicates Z: 32 12.113 1.851 0.302 0.412 0.806 0.613 CB 1.226 39 residues pruned to eliminate duplicates Z: 30 21.482 1.972 0.395 0.498 0.966 0.655 CB 1.505 30 residues pruned to eliminate duplicates Z: 39 22.997 1.981 0.395 0.508 0.921 0.553 CB 1.454 39 residues pruned to eliminate duplicates Z: 31 23.065 2.009 0.506 0.550 0.900 0.633 CB 1.473 31 residues pruned to eliminate duplicates Z: 36 22.544 1.953 0.508 0.460 0.914 0.543 CB 1.474 36 residues pruned to eliminate duplicates Z: 20 22.584 2.089 0.586 0.450 1.000 0.526 CB 1.646 20 residues pruned to eliminate duplicates Z: 30 26.816 1.992 0.614 0.542 0.966 0.828 CA 1.540 30 residues pruned to eliminate duplicates Z: 32 22.979 1.961 0.529 0.496 0.968 0.645 CB 1.429 32 residues pruned to eliminate duplicates Z: 44 21.407 1.918 0.331 0.496 0.930 0.605 CB 1.380 53 residues pruned to eliminate duplicates Z: 13 21.086 2.178 0.348 0.882 1.000 0.833 CA 1.500 13 residues pruned to eliminate duplicates Z: 29 19.290 2.025 0.238 0.534 0.929 0.607 CB 1.514 29 residues pruned to eliminate duplicates Z: 29 24.270 2.050 0.401 0.570 0.964 0.679 CB 1.547 29 residues pruned to eliminate duplicates Z: 39 21.048 1.987 0.431 0.505 0.895 0.553 CB 1.335 39 residues pruned to eliminate duplicates Z: 30 21.073 1.987 0.482 0.520 0.931 0.621 CB 1.398 30 residues pruned to eliminate duplicates Z: 29 25.731 2.042 0.528 0.564 0.964 0.679 CB 1.520 29 residues pruned to eliminate duplicates Z: 29 25.168 2.045 0.494 0.534 1.000 0.714 CB 1.506 29 residues pruned to eliminate duplicates Z: 31 24.233 2.015 0.515 0.559 0.933 0.667 CB 1.466 31 residues pruned to eliminate duplicates Z: 29 24.538 2.041 0.491 0.548 0.964 0.607 CB 1.508 29 residues pruned to eliminate duplicates Z: 15 6.138 1.696 0.410 0.331 0.786 0.571 CB 1.050 15 residues pruned to eliminate duplicates Z: 28 21.756 2.013 0.419 0.538 0.926 0.667 CB 1.524 28 residues pruned to eliminate duplicates Z: 35 24.165 2.012 0.491 0.507 0.941 0.588 CB 1.457 35 residues pruned to eliminate duplicates Z: 39 21.317 1.946 0.503 0.465 0.868 0.632 CB 1.412 39 residues pruned to eliminate duplicates Z: 6 5.018 1.797 0.464 0.373 0.800 0.400 CA 1.221 6 residues pruned to eliminate duplicates Z: 19 11.093 1.850 0.717 0.508 0.833 0.389 CB 0.980 19 residues pruned to eliminate duplicates Z: 6 5.211 1.943 0.417 0.345 0.800 0.200 CB 1.253 6 residues pruned to eliminate duplicates Z: 7 6.230 1.866 0.759 0.315 0.833 0.167 CB 1.141 7 residues pruned to eliminate duplicates Z: 7 3.682 1.836 0.337 0.289 0.667 0.500 CB 1.164 7 residues pruned to eliminate duplicates Z: 16 7.729 1.819 0.224 0.476 0.867 0.200 CB 1.060 16 residues pruned to eliminate duplicates Z: 10 5.204 1.759 0.120 0.480 0.667 0.333 CB 1.348 12 residues pruned to eliminate duplicates Z: 7 10.398 1.742 0.699 0.795 1.000 0.333 CB 1.108 5 residues pruned to eliminate duplicates Z: 8 2.454 1.559 0.172 0.484 0.714 0.286 CB 0.722 8 residues pruned to eliminate duplicates Z: 20 8.553 1.794 0.357 0.437 0.789 0.263 CB 1.090 20 residues pruned to eliminate duplicates Z: 8 2.572 1.684 0.700 0.230 0.429 0.000 CB 1.085 8 residues pruned to eliminate duplicates Z: 9 2.927 1.658 0.289 0.216 0.625 0.500 N 1.081 9 residues pruned to eliminate duplicates Z: 6 4.336 1.611 0.500 0.615 0.800 0.200 CB 0.899 6 residues pruned to eliminate duplicates Z: 18 13.392 1.892 0.537 0.632 0.765 0.412 CB 1.291 18 residues pruned to eliminate duplicates Z: 19 13.665 1.876 0.438 0.557 0.833 0.500 CB 1.355 19 residues pruned to eliminate duplicates Z: 14 17.817 1.958 0.586 0.784 1.000 0.615 CB 1.239 14 residues pruned to eliminate duplicates Z: 13 14.869 1.964 0.623 0.742 0.917 0.667 CB 1.184 13 residues pruned to eliminate duplicates Z: 16 16.340 1.959 0.615 0.641 0.867 0.600 CA 1.348 12 residues pruned to eliminate duplicates Z: 15 17.236 1.870 0.778 0.810 0.929 0.786 CB 1.139 15 residues pruned to eliminate duplicates Z: 16 14.893 1.925 0.666 0.620 0.867 0.533 CB 1.235 16 residues pruned to eliminate duplicates Z: 12 15.285 1.980 0.621 0.844 0.909 0.727 CB 1.175 12 residues pruned to eliminate duplicates Z: 22 13.121 1.853 0.342 0.629 0.857 0.333 CB 1.190 27 residues pruned to eliminate duplicates Z: 15 15.115 1.803 0.671 0.865 0.857 0.500 CB 1.146 15 residues pruned to eliminate duplicates Z: 20 16.966 1.951 0.564 0.636 0.842 0.526 CB 1.333 20 residues pruned to eliminate duplicates Z: 25 16.290 1.930 0.414 0.547 0.833 0.542 CB 1.397 25 residues pruned to eliminate duplicates Z: 21 20.408 1.958 0.536 0.723 0.900 0.650 CB 1.379 21 residues pruned to eliminate duplicates Z: 6 4.013 1.587 0.765 0.212 0.800 0.600 O 1.124 6 residues pruned to eliminate duplicates Z: 16 13.727 2.034 0.430 0.597 0.867 0.600 CB 1.282 16 residues pruned to eliminate duplicates Z: 23 18.136 1.887 0.531 0.631 0.909 0.545 CB 1.302 22 residues pruned to eliminate duplicates Z: 10 9.610 1.686 0.203 0.893 1.000 0.778 CA 1.134 10 residues pruned to eliminate duplicates Z: 6 5.580 1.724 0.095 0.625 1.000 0.600 CA 1.176 6 residues pruned to eliminate duplicates Z: 19 20.154 1.745 0.554 0.920 1.000 0.722 CA 1.234 19 residues pruned to eliminate duplicates Z: 9 7.994 1.754 0.452 0.524 0.875 0.375 CA 1.238 9 residues pruned to eliminate duplicates Z: 18 22.649 1.884 0.767 0.863 0.882 0.647 CB 1.372 18 residues pruned to eliminate duplicates Z: 18 23.428 1.885 0.700 0.874 0.941 0.647 CB 1.372 18 residues pruned to eliminate duplicates Z: 18 21.877 1.861 0.711 0.870 0.882 0.588 CB 1.379 18 residues pruned to eliminate duplicates Z: 20 22.927 1.762 0.776 0.867 0.947 0.579 CA 1.297 18 residues pruned to eliminate duplicates Z: 18 26.283 1.832 0.785 0.927 1.000 0.706 CA 1.366 19 residues pruned to eliminate duplicates Z: 18 23.711 1.842 0.629 0.916 1.000 0.706 CB 1.353 18 residues pruned to eliminate duplicates Z: 18 25.914 1.842 0.725 0.932 1.000 0.647 CB 1.381 18 residues pruned to eliminate duplicates Z: 17 25.591 1.924 0.780 0.918 1.000 0.438 CB 1.317 17 residues pruned to eliminate duplicates Z: 37 33.075 1.914 0.924 0.777 0.944 0.528 CB 1.241 40 residues pruned to eliminate duplicates Z: 13 22.001 1.954 1.011 0.805 1.000 0.750 CA 1.240 13 residues pruned to eliminate duplicates Z: 36 27.432 2.033 0.427 0.748 0.914 0.657 CB 1.400 36 residues pruned to eliminate duplicates Z: 38 33.949 1.984 0.787 0.747 0.946 0.568 CB 1.335 38 residues pruned to eliminate duplicates Z: 54 33.118 2.002 0.602 0.681 0.906 0.566 CB 1.326 49 residues pruned to eliminate duplicates Z: 37 27.144 2.037 0.461 0.607 0.944 0.611 CB 1.454 37 residues pruned to eliminate duplicates Z: 33 29.170 2.116 0.540 0.665 0.938 0.656 CB 1.450 33 residues pruned to eliminate duplicates Z: 22 41.478 2.057 1.178 0.870 1.000 0.714 CB 1.474 22 residues pruned to eliminate duplicates Z: 37 28.399 1.985 0.627 0.770 0.944 0.722 CB 1.223 38 residues pruned to eliminate duplicates Z: 18 29.116 2.182 0.579 0.875 1.000 0.882 CA 1.490 18 residues pruned to eliminate duplicates Z: 38 24.020 1.919 0.690 0.694 0.838 0.541 CB 1.217 38 residues pruned to eliminate duplicates Z: 38 27.045 2.033 0.560 0.617 0.892 0.649 CB 1.407 38 residues pruned to eliminate duplicates Z: 36 27.691 2.062 0.482 0.630 0.943 0.714 CB 1.437 36 residues pruned to eliminate duplicates Z: 50 36.330 2.064 0.522 0.655 0.939 0.776 CB 1.524 50 residues pruned to eliminate duplicates Z: 18 29.658 2.105 0.912 0.787 0.941 0.824 CB 1.476 18 residues pruned to eliminate duplicates Z: 18 30.894 2.084 1.020 0.783 1.000 0.588 CA 1.387 18 residues pruned to eliminate duplicates Z: 21 27.377 2.114 0.758 0.727 0.950 0.600 CA 1.414 21 residues pruned to eliminate duplicates Z: 52 35.097 2.008 0.618 0.662 0.922 0.490 CB 1.412 51 residues pruned to eliminate duplicates Z: 37 24.539 2.038 0.454 0.616 0.889 0.639 CB 1.392 37 residues pruned to eliminate duplicates Z: 53 36.634 2.013 0.498 0.688 0.942 0.635 CB 1.505 53 residues pruned to eliminate duplicates Z: 37 26.420 2.074 0.464 0.605 0.917 0.611 CB 1.432 37 residues pruned to eliminate duplicates Z: 33 29.523 2.132 0.482 0.675 0.906 0.625 CB 1.551 33 residues pruned to eliminate duplicates Z: 33 20.276 1.987 0.396 0.556 0.938 0.625 CB 1.305 33 residues pruned to eliminate duplicates Z: 20 11.864 1.961 0.283 0.469 0.789 0.316 CB 1.414 20 residues pruned to eliminate duplicates Z: 28 22.863 1.985 0.658 0.620 0.926 0.667 CB 1.289 28 residues pruned to eliminate duplicates Z: 37 27.112 2.055 0.510 0.620 0.917 0.556 CB 1.419 37 residues pruned to eliminate duplicates Z: 17 14.537 1.976 0.500 0.444 0.875 0.500 CB 1.484 17 residues pruned to eliminate duplicates Z: 22 12.014 1.896 0.460 0.368 0.857 0.476 CB 1.273 22 residues pruned to eliminate duplicates Z: 32 17.721 1.899 0.552 0.514 0.871 0.484 CB 1.223 32 residues pruned to eliminate duplicates Z: 10 9.822 2.127 0.402 0.440 0.778 0.333 CB 1.503 10 residues pruned to eliminate duplicates Z: 10 15.222 2.065 0.577 0.555 1.000 0.667 CB 1.476 10 residues pruned to eliminate duplicates Z: 101 41.425 1.972 0.505 0.554 0.910 0.570 CB 1.456 101 residues pruned to eliminate duplicates Z: 16 9.176 1.823 0.595 0.389 0.800 0.267 CB 1.146 16 residues pruned to eliminate duplicates Z: 30 21.511 1.981 0.466 0.686 0.931 0.793 CB 1.245 30 residues pruned to eliminate duplicates Z: 17 12.088 1.899 0.560 0.416 0.812 0.500 CB 1.371 17 residues pruned to eliminate duplicates Z: 34 19.183 1.958 0.344 0.657 0.848 0.727 CB 1.293 34 residues pruned to eliminate duplicates Z: 36 23.705 2.051 0.505 0.645 0.886 0.686 CB 1.280 36 residues pruned to eliminate duplicates Z: 13 11.202 1.956 0.428 0.544 0.833 0.500 CB 1.331 13 residues pruned to eliminate duplicates Z: 13 12.455 1.958 0.437 0.561 0.917 0.500 CB 1.314 13 residues pruned to eliminate duplicates Z: 18 18.745 1.995 0.320 0.822 1.000 0.824 CB 1.305 18 residues pruned to eliminate duplicates Z: 19 22.692 2.006 0.573 0.836 1.000 0.889 CB 1.269 19 residues pruned to eliminate duplicates Z: 15 20.783 2.075 0.416 0.887 1.000 0.929 CB 1.363 15 residues pruned to eliminate duplicates Z: 24 16.670 1.888 0.444 0.667 0.957 0.652 CB 1.142 24 residues pruned to eliminate duplicates Z: 47 24.011 1.959 0.496 0.548 0.891 0.587 CB 1.293 47 residues pruned to eliminate duplicates Z: 49 25.390 1.987 0.358 0.556 0.896 0.688 CB 1.435 49 residues pruned to eliminate duplicates Z: 16 24.976 2.111 0.581 0.909 1.000 0.800 CB 1.372 16 residues pruned to eliminate duplicates Z: 17 21.080 2.038 0.455 0.826 1.000 0.812 CB 1.340 17 residues pruned to eliminate duplicates Z: 32 23.642 1.965 0.503 0.691 0.903 0.516 CB 1.336 32 residues pruned to eliminate duplicates Z: 47 24.642 1.989 0.356 0.519 0.891 0.587 CB 1.484 47 residues pruned to eliminate duplicates Z: 16 24.162 2.092 0.556 0.887 1.000 0.733 CB 1.382 16 residues pruned to eliminate duplicates Z: 18 21.688 2.040 0.536 0.834 0.941 0.765 CB 1.337 18 residues pruned to eliminate duplicates Z: 17 22.166 2.048 0.468 0.882 1.000 0.688 CB 1.334 17 residues pruned to eliminate duplicates Z: 19 22.435 1.967 0.517 0.841 1.000 0.778 CB 1.321 19 residues pruned to eliminate duplicates Z: 18 18.999 1.961 0.545 0.798 0.941 0.765 CB 1.246 18 residues pruned to eliminate duplicates Z: 49 29.454 1.993 0.408 0.561 0.938 0.646 CB 1.522 49 residues pruned to eliminate duplicates Z: 35 16.273 1.996 0.432 0.399 0.765 0.471 CB 1.420 35 residues pruned to eliminate duplicates Z: 54 26.438 1.978 0.406 0.505 0.887 0.623 CB 1.466 54 residues pruned to eliminate duplicates Z: 89 34.412 1.969 0.451 0.550 0.864 0.557 CB 1.416 89 residues pruned to eliminate duplicates Z: 36 19.658 1.942 0.460 0.389 0.857 0.657 CB 1.537 36 residues pruned to eliminate duplicates Z: 82 32.866 1.963 0.533 0.527 0.889 0.580 CB 1.330 82 residues pruned to eliminate duplicates Z: 31 22.607 2.006 0.532 0.395 0.933 0.567 CB 1.608 31 residues pruned to eliminate duplicates Z: 30 20.730 1.965 0.387 0.448 0.931 0.759 CB 1.600 30 residues pruned to eliminate duplicates Z: 30 21.432 1.984 0.545 0.447 0.897 0.690 CB 1.528 30 residues pruned to eliminate duplicates Z: 44 19.584 1.966 0.268 0.388 0.884 0.535 CA 1.527 44 residues pruned to eliminate duplicates Z: 29 21.711 2.022 0.500 0.430 0.893 0.429 CB 1.630 29 residues pruned to eliminate duplicates Z: 53 29.266 2.003 0.536 0.530 0.904 0.577 CB 1.417 53 residues pruned to eliminate duplicates Z: 61 25.940 1.976 0.394 0.444 0.917 0.583 CB 1.406 61 residues pruned to eliminate duplicates Z: 35 17.205 1.897 0.236 0.462 0.882 0.618 CB 1.482 35 residues pruned to eliminate duplicates Z: 31 20.108 2.021 0.359 0.395 0.900 0.533 CB 1.659 31 residues pruned to eliminate duplicates Z: 28 18.224 2.029 0.405 0.436 0.852 0.519 CB 1.543 28 residues pruned to eliminate duplicates Z: 37 20.586 1.971 0.374 0.418 0.861 0.667 CA 1.602 37 residues pruned to eliminate duplicates Z: 38 18.763 1.926 0.403 0.378 0.811 0.595 CB 1.603 38 residues pruned to eliminate duplicates Z: 28 23.705 2.023 0.521 0.487 0.963 0.630 CB 1.560 28 residues pruned to eliminate duplicates Z: 36 21.560 1.983 0.489 0.404 0.886 0.457 CB 1.542 36 residues pruned to eliminate duplicates Z: 28 22.478 2.018 0.581 0.496 0.889 0.444 CB 1.532 28 residues pruned to eliminate duplicates Z: 40 19.847 1.941 0.510 0.390 0.846 0.385 CB 1.440 40 residues pruned to eliminate duplicates Z: 38 18.328 1.915 0.555 0.394 0.811 0.514 CB 1.395 38 residues pruned to eliminate duplicates Z: 16 15.377 1.911 0.588 0.738 0.867 0.400 CB 1.219 16 residues pruned to eliminate duplicates Z: 46 17.993 1.875 0.427 0.379 0.844 0.422 CB 1.351 46 residues pruned to eliminate duplicates Z: 50 21.653 1.934 0.480 0.456 0.837 0.429 CB 1.350 50 residues pruned to eliminate duplicates Z: 38 18.439 1.958 0.434 0.367 0.838 0.486 CB 1.486 38 residues pruned to eliminate duplicates Z: 29 18.363 2.019 0.542 0.428 0.786 0.536 CB 1.529 29 residues pruned to eliminate duplicates Z: 17 7.407 1.741 0.347 0.321 0.750 0.500 N 1.282 17 residues pruned to eliminate duplicates Z: 14 9.210 1.859 0.382 0.394 0.769 0.538 CB 1.445 14 residues pruned to eliminate duplicates Z: 36 15.669 1.933 0.369 0.333 0.771 0.343 CB 1.558 36 residues pruned to eliminate duplicates Z: 27 13.407 1.802 0.531 0.426 0.808 0.462 CB 1.274 27 residues pruned to eliminate duplicates Z: 17 8.545 1.797 0.497 0.380 0.625 0.438 CB 1.444 17 residues pruned to eliminate duplicates Z: 58 24.882 1.895 0.609 0.444 0.860 0.386 CB 1.332 58 residues pruned to eliminate duplicates Z: 35 17.204 1.884 0.477 0.346 0.882 0.471 CB 1.421 35 residues pruned to eliminate duplicates Z: 50 29.429 1.967 0.496 0.531 0.939 0.469 CB 1.476 50 residues pruned to eliminate duplicates Z: 24 5.730 1.586 0.453 0.217 0.739 0.435 CB 0.979 24 residues pruned to eliminate duplicates Z: 51 23.261 1.938 0.442 0.521 0.880 0.480 CB 1.310 51 residues pruned to eliminate duplicates Z: 67 32.740 2.024 0.522 0.533 0.894 0.606 CB 1.417 67 residues pruned to eliminate duplicates Z: 38 14.316 1.836 0.489 0.410 0.811 0.432 CB 1.168 38 residues pruned to eliminate duplicates Z: 66 30.920 2.005 0.627 0.509 0.877 0.523 CB 1.329 66 residues pruned to eliminate duplicates Z: 27 23.534 1.964 0.504 0.739 0.962 0.769 CB 1.312 27 residues pruned to eliminate duplicates Z: 36 21.761 1.862 0.650 0.613 0.829 0.514 CB 1.298 36 residues pruned to eliminate duplicates Z: 30 22.647 1.896 0.711 0.614 0.897 0.621 CB 1.298 30 residues pruned to eliminate duplicates Z: 32 21.784 1.934 0.615 0.643 0.903 0.355 CB 1.214 32 residues pruned to eliminate duplicates Z: 38 24.015 2.027 0.575 0.630 0.919 0.514 CB 1.190 38 residues pruned to eliminate duplicates Z: 34 20.448 1.935 0.736 0.601 0.758 0.545 CB 1.270 34 residues pruned to eliminate duplicates Z: 49 33.747 1.974 0.802 0.602 0.896 0.562 CB 1.387 49 residues pruned to eliminate duplicates Z: 15 31.056 2.067 1.321 0.859 0.929 0.429 CB 1.371 15 residues pruned to eliminate duplicates Z: 61 30.599 1.996 0.621 0.539 0.883 0.467 CB 1.331 61 residues pruned to eliminate duplicates Z: 47 24.744 1.915 0.595 0.562 0.891 0.543 CB 1.262 47 residues pruned to eliminate duplicates Z: 64 32.476 2.020 0.571 0.525 0.921 0.603 CB 1.366 64 residues pruned to eliminate duplicates Z: 63 30.513 2.006 0.573 0.519 0.871 0.468 CB 1.383 63 residues pruned to eliminate duplicates Z: 48 28.963 1.973 0.586 0.588 0.936 0.702 CB 1.325 48 residues pruned to eliminate duplicates Z: 42 23.169 1.951 0.528 0.601 0.878 0.512 CB 1.255 42 residues pruned to eliminate duplicates Z: 37 24.295 2.011 0.506 0.636 0.917 0.583 CB 1.285 37 residues pruned to eliminate duplicates Z: 59 27.257 1.954 0.515 0.478 0.897 0.483 CB 1.379 59 residues pruned to eliminate duplicates Z: 39 28.177 2.014 0.516 0.642 0.974 0.763 CB 1.346 39 residues pruned to eliminate duplicates Z: 37 24.803 2.038 0.598 0.641 0.917 0.500 CB 1.213 43 residues pruned to eliminate duplicates Z: 43 26.202 2.015 0.495 0.601 0.952 0.667 CB 1.279 43 residues pruned to eliminate duplicates Z: 43 25.628 2.000 0.450 0.608 0.952 0.619 CB 1.293 43 residues pruned to eliminate duplicates Z: 39 23.394 2.016 0.461 0.621 0.868 0.579 CB 1.324 44 residues pruned to eliminate duplicates Z: 7 6.925 1.818 0.789 0.570 0.833 0.333 CB 0.975 7 residues pruned to eliminate duplicates Z: 14 7.626 2.012 0.351 0.418 0.769 0.462 CB 1.102 14 residues pruned to eliminate duplicates Z: 66 32.091 2.012 0.630 0.503 0.877 0.538 CB 1.379 65 residues pruned to eliminate duplicates Z: 8 6.462 1.588 0.336 0.594 0.857 0.429 CA 1.227 6 residues pruned to eliminate duplicates Z: 14 17.235 1.655 0.802 0.820 0.923 0.615 CA 1.316 8 residues pruned to eliminate duplicates Z: 9 13.790 1.656 0.630 0.899 1.000 0.625 CA 1.291 9 residues pruned to eliminate duplicates Z: 45 27.300 1.929 0.632 0.619 0.932 0.659 CB 1.254 45 residues pruned to eliminate duplicates Z: 47 27.690 1.955 0.483 0.667 0.935 0.652 CB 1.292 47 residues pruned to eliminate duplicates Z: 19 15.893 1.899 0.399 0.614 0.944 0.444 CB 1.340 19 residues pruned to eliminate duplicates Z: 73 34.086 1.967 0.560 0.561 0.917 0.625 CB 1.346 73 residues pruned to eliminate duplicates Z: 12 6.518 1.691 0.445 0.432 0.727 0.455 CB 1.187 8 residues pruned to eliminate duplicates Z: 14 16.178 1.670 0.852 0.829 0.923 0.231 CB 1.183 14 residues pruned to eliminate duplicates Z: 13 7.418 1.724 0.448 0.475 0.833 0.250 CB 1.056 13 residues pruned to eliminate duplicates Z: 16 15.666 1.673 0.713 0.752 0.867 0.467 CA 1.301 16 residues pruned to eliminate duplicates Z: 10 5.510 1.852 0.672 0.362 0.556 0.222 CB 1.239 10 residues pruned to eliminate duplicates Z: 13 3.605 1.714 0.642 0.221 0.500 0.250 CB 1.026 13 residues pruned to eliminate duplicates Z: 73 33.570 1.977 0.627 0.501 0.903 0.514 CB 1.362 73 residues pruned to eliminate duplicates Z: 13 3.758 1.663 0.515 0.311 0.500 0.167 CB 1.062 11 residues pruned to eliminate duplicates 7 1.884 1.604 0.530 0.336 0.500 0.167 CB 0.750 ? Z: 7 4.677 1.600 0.329 0.688 0.833 0.500 CB 0.907 7 residues pruned to eliminate duplicates Z: 8 7.861 1.685 0.384 0.587 1.000 0.286 CB 1.172 8 residues pruned to eliminate duplicates Z: 11 8.215 2.015 0.309 0.537 0.800 0.600 CB 1.187 11 residues pruned to eliminate duplicates Z: 16 10.875 1.912 0.417 0.420 0.933 0.400 CB 1.207 16 residues pruned to eliminate duplicates 7 1.531 1.295 0.485 0.083 0.667 0.000 CB 0.836 ? Z: 45 20.965 1.917 0.481 0.490 0.886 0.523 CB 1.268 54 residues pruned to eliminate duplicates Z: 7 6.974 1.856 0.441 0.557 1.000 0.667 CA 1.007 7 residues pruned to eliminate duplicates Z: 20 14.070 1.947 0.303 0.421 0.947 0.632 CA 1.459 20 residues pruned to eliminate duplicates Z: 18 9.910 1.734 0.431 0.359 0.882 0.353 CB 1.279 18 residues pruned to eliminate duplicates Z: 18 14.727 2.072 0.348 0.355 1.000 0.529 CB 1.496 18 residues pruned to eliminate duplicates Z: 29 21.679 2.007 0.499 0.571 0.929 0.607 CB 1.370 29 residues pruned to eliminate duplicates Z: 19 15.080 2.003 0.432 0.428 1.000 0.667 CB 1.335 19 residues pruned to eliminate duplicates Z: 18 15.738 2.025 0.357 0.474 1.000 0.824 CB 1.426 18 residues pruned to eliminate duplicates Z: 28 22.234 2.001 0.610 0.547 0.889 0.630 CB 1.427 28 residues pruned to eliminate duplicates Z: 20 14.748 2.010 0.441 0.417 0.895 0.737 CB 1.424 20 residues pruned to eliminate duplicates Z: 21 12.872 1.898 0.529 0.320 1.000 0.650 CB 1.209 21 residues pruned to eliminate duplicates Z: 24 13.080 1.917 0.475 0.319 0.913 0.478 CB 1.291 24 residues pruned to eliminate duplicates Z: 27 24.346 2.034 0.577 0.589 0.962 0.731 CB 1.421 27 residues pruned to eliminate duplicates Z: 19 14.017 2.016 0.581 0.362 1.000 0.667 CB 1.201 19 residues pruned to eliminate duplicates Z: 26 26.802 2.036 0.705 0.581 1.000 0.800 CB 1.429 26 residues pruned to eliminate duplicates Z: 29 27.838 1.993 0.730 0.568 0.964 0.643 CB 1.482 29 residues pruned to eliminate duplicates Z: 27 26.063 2.009 0.708 0.566 1.000 0.577 CB 1.398 27 residues pruned to eliminate duplicates Z: 27 24.648 2.022 0.778 0.536 0.962 0.692 CB 1.349 27 residues pruned to eliminate duplicates Z: 14 26.542 2.045 1.060 0.882 0.923 0.538 CA 1.370 14 residues pruned to eliminate duplicates Z: 15 27.819 2.090 0.875 0.872 0.929 0.714 CA 1.489 15 residues pruned to eliminate duplicates Z: 27 26.857 2.045 0.708 0.557 0.962 0.692 CB 1.484 27 residues pruned to eliminate duplicates Z: 26 25.500 2.054 0.660 0.543 0.960 0.760 CB 1.493 26 residues pruned to eliminate duplicates Z: 26 24.192 2.062 0.739 0.532 0.920 0.680 CB 1.421 26 residues pruned to eliminate duplicates Z: 27 29.018 2.031 0.786 0.596 1.000 0.654 CB 1.431 27 residues pruned to eliminate duplicates 584 residues left after pruning, divided into chains as follows: A: 9 B: 7 C: 27 D: 15 E: 7 F: 7 G: 14 H: 17 I: 19 J: 16 K: 15 L: 39 M: 8 N: 42 O: 23 P: 13 Q: 110 R: 151 S: 45 CC for partial structure against native data = 28.56 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 1 used as input for final density modification = 0.300, Contrast = 0.475, Connect. = 0.688 for dens.mod. cycle 1 = 0.316, Contrast = 0.543, Connect. = 0.712 for dens.mod. cycle 2 = 0.317, Contrast = 0.668, Connect. = 0.758 for dens.mod. cycle 3 = 0.317, Contrast = 0.666, Connect. = 0.760 for dens.mod. cycle 4 = 0.317, Contrast = 0.680, Connect. = 0.763 for dens.mod. cycle 5 = 0.317, Contrast = 0.680, Connect. = 0.765 for dens.mod. cycle 6 = 0.317, Contrast = 0.686, Connect. = 0.767 for dens.mod. cycle 7 = 0.317, Contrast = 0.687, Connect. = 0.768 for dens.mod. cycle 8 TimeTaking 131.27