null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 01:15:44 on 15 Sep 2019 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Please cite: I. Uson & G.M. Sheldrick (2018), "An introduction to experimental phasing of macromolecules illustrated by SHELX; new autotracing features" Acta Cryst. D74, 106-116 (Open Access) if SHELXE proves useful. Command line parameters: ./1vkn-2.5-parrot-noncs/1vkn-2.5-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./1vkn-2.5-parrot-noncs/1vkn-2.5-parrot-noncs.ins Phases from ./1vkn-2.5-parrot-noncs/1vkn-2.5-parrot-noncs.phi Native data from ./1vkn-2.5-parrot-noncs/1vkn-2.5-parrot-noncs.hkl Listing output to ./1vkn-2.5-parrot-noncs/1vkn-2.5-parrot-noncs.lst Phases output to ./1vkn-2.5-parrot-noncs/1vkn-2.5-parrot-noncs.phs Poly-Ala trace output to ./1vkn-2.5-parrot-noncs/1vkn-2.5-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 1 21 1 Allowed origin shift code: 2 52490 Reflections read from file ./1vkn-2.5-parrot-noncs/1vkn-2.5-parrot-noncs.phi 52490 Reflections read from file ./1vkn-2.5-parrot-noncs/1vkn-2.5-parrot-noncs.hkl 52490 Unique data, highest resolution = 2.450 Angstroms Anisotropic scaling: intensities multiplied by 0.000687h^2 -0.000191k^2 +0.000192l^2 +0.000000kl +0.001176hl +0.000000hk 493 Reflections with d > 2.650 and 0 in range 2.650 > d > 2.450 added Density sharpening factor set to 0.07 Fourier grid = 128 x 128 x 63 0.000 <= z <= 0.500 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.736 = 0.300, Contrast = 0.473, Connect. = 0.689 for dens.mod. cycle 1 = 0.300, Contrast = 0.544, Connect. = 0.694 for dens.mod. cycle 2 = 0.300, Contrast = 0.618, Connect. = 0.713 for dens.mod. cycle 3 = 0.300, Contrast = 0.637, Connect. = 0.721 for dens.mod. cycle 4 = 0.300, Contrast = 0.647, Connect. = 0.727 for dens.mod. cycle 5 = 0.300, Contrast = 0.654, Connect. = 0.730 for dens.mod. cycle 6 = 0.300, Contrast = 0.658, Connect. = 0.733 for dens.mod. cycle 7 = 0.300, Contrast = 0.661, Connect. = 0.735 for dens.mod. cycle 8 = 0.300, Contrast = 0.662, Connect. = 0.737 for dens.mod. cycle 9 = 0.300, Contrast = 0.663, Connect. = 0.738 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3620 peaks > 0.5 sigma used to seed fragment search Space for about 1615 unique residues taking solvent into account 1161 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 21.322 2.063 0.792 0.797 0.846 0.692 CB 1.458 B: 13 26.333 2.049 1.201 0.875 0.917 0.833 CB 1.337 13 residues pruned to eliminate duplicates C: 8 8.203 1.584 0.395 0.818 1.000 0.857 CA 1.065 D: 10 9.427 1.559 0.566 0.683 0.889 0.667 O 1.225 E: 15 24.373 1.924 1.270 0.770 0.929 0.714 CB 1.265 14 residues pruned to eliminate duplicates F: 14 22.049 1.971 0.872 0.842 0.923 0.769 CB 1.338 14 residues pruned to eliminate duplicates G: 7 4.813 1.952 0.598 0.362 0.667 0.500 CB 1.096 H: 13 30.473 2.082 1.066 0.890 1.000 0.750 CB 1.471 13 residues pruned to eliminate duplicates I: 14 11.746 1.879 0.483 0.418 0.923 0.615 CB 1.380 J: 28 13.898 1.815 0.788 0.334 0.815 0.444 CB 1.213 10 residues pruned to eliminate duplicates K: 46 25.216 1.811 0.750 0.539 0.911 0.689 CB 1.253 L: 7 5.919 1.659 0.596 0.662 0.667 0.667 CB 1.178 7 residues pruned to eliminate duplicates M: 32 18.281 1.791 0.809 0.470 0.871 0.581 CB 1.199 N: 18 21.310 1.763 0.780 0.847 1.000 0.647 CB 1.222 O: 14 24.446 1.959 0.920 0.839 0.923 0.769 CB 1.459 14 residues pruned to eliminate duplicates P: 9 5.343 1.661 0.406 0.367 1.000 0.625 CB 0.933 Q: 8 11.542 1.741 0.571 0.744 0.857 0.571 CA 1.496 R: 17 20.969 1.828 0.672 0.921 1.000 0.938 CB 1.207 S: 15 18.584 1.814 0.706 0.856 0.929 0.857 CB 1.275 21 residues pruned to eliminate duplicates T: 39 24.663 1.870 0.847 0.514 0.868 0.500 CB 1.315 21 residues pruned to eliminate duplicates U: 26 15.959 1.740 0.651 0.480 0.840 0.520 CB 1.349 19 residues pruned to eliminate duplicates V: 9 9.521 1.761 0.292 0.775 0.875 0.375 CB 1.326 W: 14 5.834 1.661 0.839 0.479 0.769 0.385 CB 0.703 X: 14 18.728 1.890 0.760 0.883 0.923 0.923 CB 1.223 Y: 13 22.759 2.071 0.860 0.841 0.917 0.750 CB 1.387 13 residues pruned to eliminate duplicates Z: 17 24.125 1.864 0.716 0.835 1.000 0.625 CB 1.412 Z: 16 20.465 1.829 0.905 0.902 0.933 0.933 CB 1.159 16 residues pruned to eliminate duplicates Z: 6 5.263 1.548 0.348 0.667 0.800 0.600 CB 1.208 Z: 12 9.202 1.803 0.679 0.354 0.909 0.455 CB 1.181 13 residues pruned to eliminate duplicates Z: 13 5.171 1.567 0.841 0.218 0.750 0.417 CB 0.961 Z: 33 26.579 1.860 0.811 0.574 0.938 0.719 CB 1.385 25 residues pruned to eliminate duplicates Z: 17 16.935 1.775 0.548 0.889 0.938 0.875 CB 1.184 Z: 16 24.716 1.879 0.743 0.829 1.000 0.667 CB 1.467 16 residues pruned to eliminate duplicates Z: 16 15.586 1.825 0.863 0.849 0.867 0.733 CB 1.013 Z: 25 23.654 1.992 0.870 0.542 0.958 0.583 CB 1.298 25 residues pruned to eliminate duplicates Z: 8 11.589 1.687 0.522 0.889 0.857 0.857 O 1.432 8 residues pruned to eliminate duplicates Z: 9 7.514 1.602 0.974 0.403 0.750 0.750 N 1.240 7 residues pruned to eliminate duplicates Z: 17 17.829 1.730 0.725 0.898 1.000 0.812 CB 1.068 17 residues pruned to eliminate duplicates Z: 15 13.982 1.835 0.567 0.888 0.857 0.857 CB 1.092 15 residues pruned to eliminate duplicates Z: 48 24.517 1.841 0.606 0.572 0.894 0.660 CB 1.263 37 residues pruned to eliminate duplicates Z: 9 17.796 1.960 0.830 0.600 1.000 0.625 CA 1.595 9 residues pruned to eliminate duplicates Z: 13 8.878 1.760 0.617 0.363 0.917 0.417 CB 1.138 13 residues pruned to eliminate duplicates Z: 27 18.734 1.838 0.928 0.531 0.885 0.577 CB 1.137 17 residues pruned to eliminate duplicates Z: 8 2.868 1.739 0.108 0.278 0.571 0.286 CB 1.266 Z: 13 12.491 1.879 0.624 0.528 0.917 0.583 CB 1.253 12 residues pruned to eliminate duplicates Z: 36 26.017 1.870 0.806 0.605 0.971 0.657 CB 1.213 35 residues pruned to eliminate duplicates Z: 21 14.313 1.788 0.910 0.438 0.850 0.550 CB 1.175 Z: 14 20.690 1.870 0.682 0.855 0.923 0.769 CB 1.458 14 residues pruned to eliminate duplicates Z: 10 6.210 1.430 0.590 0.740 0.667 0.444 C 1.101 10 residues pruned to eliminate duplicates Z: 6 6.108 1.662 0.276 0.792 0.800 0.600 CB 1.246 Z: 15 13.296 1.719 0.300 0.909 1.000 0.857 CB 1.129 Z: 16 16.954 1.790 0.549 0.890 1.000 0.800 CB 1.135 14 residues pruned to eliminate duplicates Z: 17 27.987 1.855 0.927 0.839 1.000 0.812 N 1.461 16 residues pruned to eliminate duplicates Z: 36 26.682 1.847 0.806 0.585 0.943 0.771 CB 1.321 36 residues pruned to eliminate duplicates Z: 11 11.811 1.547 0.938 0.706 0.900 0.500 N 1.147 Z: 15 9.320 1.829 0.421 0.456 0.786 0.429 CB 1.276 Z: 10 15.724 1.749 0.510 0.832 1.000 0.778 CB 1.490 10 residues pruned to eliminate duplicates Z: 20 18.938 1.808 0.950 0.510 0.895 0.579 CB 1.364 6 residues pruned to eliminate duplicates Z: 16 22.510 1.829 0.810 0.925 1.000 1.000 CB 1.232 16 residues pruned to eliminate duplicates Z: 11 12.911 1.948 0.605 0.481 1.000 0.600 CB 1.332 11 residues pruned to eliminate duplicates Z: 17 25.198 1.840 0.706 0.782 1.000 0.938 CB 1.565 17 residues pruned to eliminate duplicates Z: 16 20.772 1.848 0.717 0.906 0.933 0.933 CB 1.288 16 residues pruned to eliminate duplicates Z: 6 4.909 1.418 0.334 0.773 1.000 0.800 CB 0.912 5 residues pruned to eliminate duplicates Z: 9 18.343 1.894 0.830 0.867 1.000 0.875 CB 1.368 9 residues pruned to eliminate duplicates Z: 16 17.266 1.792 0.560 0.908 1.000 0.800 CB 1.132 16 residues pruned to eliminate duplicates Z: 20 10.252 1.754 0.417 0.435 0.895 0.421 CB 1.132 15 residues pruned to eliminate duplicates Z: 17 20.010 1.767 0.501 0.899 1.000 0.938 CB 1.348 17 residues pruned to eliminate duplicates Z: 35 20.168 1.820 0.518 0.557 0.971 0.706 CB 1.221 35 residues pruned to eliminate duplicates Z: 9 10.194 1.569 0.730 0.722 1.000 0.625 CA 1.087 9 residues pruned to eliminate duplicates Z: 17 24.937 1.916 1.029 0.593 0.938 0.625 CB 1.565 20 residues pruned to eliminate duplicates Z: 11 6.236 1.611 0.836 0.339 0.800 0.300 CB 0.993 11 residues pruned to eliminate duplicates Z: 17 9.161 1.725 0.846 0.263 0.812 0.562 CB 1.160 Z: 17 19.834 1.831 0.611 0.937 0.938 0.875 CB 1.247 17 residues pruned to eliminate duplicates Z: 18 22.363 1.697 0.710 0.787 1.000 0.588 CB 1.452 18 residues pruned to eliminate duplicates Z: 31 15.778 1.772 0.490 0.466 0.767 0.500 CA 1.474 30 residues pruned to eliminate duplicates 8 1.798 1.729 0.077 0.359 0.571 0.429 CB 0.744 ? Z: 16 16.147 1.839 0.566 0.873 0.867 0.800 CB 1.216 16 residues pruned to eliminate duplicates Z: 50 21.950 1.811 0.627 0.480 0.918 0.653 CB 1.182 50 residues pruned to eliminate duplicates Z: 13 11.220 1.718 0.876 0.425 0.917 0.667 CB 1.185 17 residues pruned to eliminate duplicates Z: 16 22.516 1.800 0.622 0.833 1.000 0.933 CB 1.494 16 residues pruned to eliminate duplicates Z: 17 8.813 1.727 0.387 0.391 0.938 0.438 CB 1.101 17 residues pruned to eliminate duplicates Z: 12 11.906 1.702 0.453 0.901 1.000 0.818 CB 1.036 Z: 15 23.013 1.807 0.687 0.863 1.000 0.857 CB 1.480 15 residues pruned to eliminate duplicates Z: 18 22.114 1.791 0.725 0.923 1.000 0.941 CB 1.220 18 residues pruned to eliminate duplicates Z: 15 22.326 1.874 1.078 0.730 0.929 0.571 CB 1.341 15 residues pruned to eliminate duplicates Z: 13 12.423 1.670 0.556 0.881 0.917 0.750 CB 1.090 Z: 9 14.168 1.888 0.804 0.879 0.875 0.750 CB 1.219 9 residues pruned to eliminate duplicates Z: 6 4.375 1.776 0.441 0.469 0.600 0.600 CB 1.316 6 residues pruned to eliminate duplicates Z: 21 16.310 1.776 0.769 0.643 0.900 0.700 CB 1.129 21 residues pruned to eliminate duplicates Z: 11 16.892 1.804 0.912 0.763 0.900 0.900 CA 1.362 11 residues pruned to eliminate duplicates Z: 14 17.381 1.804 0.723 0.786 1.000 0.769 CB 1.206 14 residues pruned to eliminate duplicates Z: 64 26.523 1.802 0.669 0.488 0.857 0.619 CB 1.312 64 residues pruned to eliminate duplicates Z: 49 27.452 1.823 0.598 0.495 0.938 0.479 CB 1.458 44 residues pruned to eliminate duplicates Z: 10 13.628 1.829 0.512 0.827 0.889 0.778 CB 1.393 10 residues pruned to eliminate duplicates Z: 41 26.763 1.842 0.578 0.595 0.950 0.675 CB 1.399 41 residues pruned to eliminate duplicates Z: 17 19.980 1.790 0.897 0.918 1.000 0.688 CB 1.037 17 residues pruned to eliminate duplicates Z: 18 4.691 1.831 0.282 0.325 0.647 0.412 CB 0.908 18 residues pruned to eliminate duplicates Z: 45 27.427 1.844 0.681 0.577 0.955 0.773 CB 1.297 45 residues pruned to eliminate duplicates Z: 15 10.956 1.746 0.678 0.606 0.786 0.500 CB 1.150 15 residues pruned to eliminate duplicates Z: 6 7.751 1.616 0.400 0.746 1.000 0.800 CB 1.230 6 residues pruned to eliminate duplicates Z: 16 20.616 1.908 0.864 0.812 0.867 0.733 CB 1.317 16 residues pruned to eliminate duplicates Z: 16 20.771 1.846 0.709 0.940 1.000 0.933 CB 1.181 16 residues pruned to eliminate duplicates Z: 16 7.088 1.625 0.240 0.417 0.800 0.533 CB 1.238 14 residues pruned to eliminate duplicates Z: 8 8.458 1.878 0.652 0.535 0.714 0.571 CB 1.394 8 residues pruned to eliminate duplicates Z: 13 9.630 1.773 0.612 0.438 0.833 0.583 CB 1.244 13 residues pruned to eliminate duplicates Z: 14 12.805 1.760 0.233 0.918 1.000 0.923 CB 1.154 14 residues pruned to eliminate duplicates Z: 34 24.734 1.828 0.690 0.640 0.909 0.636 CB 1.345 17 residues pruned to eliminate duplicates Z: 12 10.870 1.478 0.670 0.668 0.909 0.545 O 1.250 12 residues pruned to eliminate duplicates Z: 8 9.453 1.622 0.739 0.787 0.714 0.571 O 1.378 8 residues pruned to eliminate duplicates Z: 16 7.254 1.654 0.484 0.377 0.800 0.533 CB 1.088 Z: 11 11.542 1.561 0.662 0.841 1.000 0.600 CB 1.049 9 residues pruned to eliminate duplicates Z: 15 15.554 1.733 0.727 0.833 0.786 0.714 CB 1.326 15 residues pruned to eliminate duplicates Z: 10 10.231 1.442 0.854 0.727 1.000 0.778 N 1.039 10 residues pruned to eliminate duplicates Z: 14 16.017 1.626 0.585 0.849 1.000 0.692 CB 1.278 Z: 13 17.457 1.824 0.767 0.930 1.000 1.000 CB 1.093 13 residues pruned to eliminate duplicates Z: 14 16.278 1.710 0.447 0.857 1.000 0.923 CB 1.344 13 residues pruned to eliminate duplicates Z: 10 9.684 1.690 0.202 0.855 0.889 0.889 CB 1.319 Z: 60 25.394 1.856 0.773 0.499 0.898 0.576 CB 1.119 73 residues pruned to eliminate duplicates Z: 16 24.435 1.923 0.685 0.787 1.000 0.867 CA 1.513 16 residues pruned to eliminate duplicates Z: 15 17.093 1.858 0.549 0.794 0.857 0.500 CB 1.431 15 residues pruned to eliminate duplicates Z: 12 6.063 1.505 0.609 0.418 0.818 0.455 CB 1.005 Z: 15 12.625 1.933 0.375 0.493 0.857 0.643 CB 1.492 15 residues pruned to eliminate duplicates Z: 8 10.838 1.599 0.635 0.700 1.000 0.714 N 1.306 8 residues pruned to eliminate duplicates Z: 17 22.776 1.883 0.565 0.837 1.000 0.812 CB 1.445 17 residues pruned to eliminate duplicates Z: 12 14.069 1.691 0.820 0.784 0.818 0.636 N 1.312 12 residues pruned to eliminate duplicates Z: 12 11.001 1.742 0.312 0.911 1.000 0.818 CB 1.029 8 residues pruned to eliminate duplicates Z: 8 5.086 1.437 0.634 0.405 0.857 0.429 CB 1.056 Z: 16 17.193 1.740 0.807 0.806 0.867 0.533 CB 1.247 17 residues pruned to eliminate duplicates Z: 17 14.792 1.755 0.705 0.743 0.875 0.562 CB 1.136 16 residues pruned to eliminate duplicates Z: 18 18.582 1.714 0.724 0.838 0.824 0.588 CB 1.384 18 residues pruned to eliminate duplicates Z: 7 8.729 1.726 0.276 0.881 1.000 1.000 CB 1.172 7 residues pruned to eliminate duplicates Z: 6 7.190 1.939 0.058 0.632 1.000 0.800 CB 1.384 Z: 22 16.922 1.774 0.810 0.516 0.857 0.476 CB 1.321 22 residues pruned to eliminate duplicates Z: 18 12.875 1.717 0.744 0.601 0.765 0.588 CB 1.238 18 residues pruned to eliminate duplicates Z: 14 13.963 1.787 0.615 0.886 1.000 1.000 CB 0.968 14 residues pruned to eliminate duplicates Z: 15 23.373 1.872 0.662 0.911 1.000 0.929 CB 1.423 16 residues pruned to eliminate duplicates Z: 21 16.545 1.699 0.775 0.535 0.900 0.750 CB 1.317 21 residues pruned to eliminate duplicates Z: 10 9.052 1.862 0.217 0.557 0.889 0.667 CB 1.418 10 residues pruned to eliminate duplicates Z: 14 8.207 1.834 0.494 0.380 0.769 0.538 CB 1.227 14 residues pruned to eliminate duplicates Z: 17 23.954 1.807 0.838 0.814 0.938 0.562 CB 1.464 17 residues pruned to eliminate duplicates Z: 13 11.774 1.913 0.674 0.422 1.000 0.417 CA 1.151 13 residues pruned to eliminate duplicates Z: 16 20.526 1.798 0.856 0.850 0.933 0.733 CB 1.261 16 residues pruned to eliminate duplicates Z: 15 19.434 1.845 0.331 0.857 1.000 0.929 CB 1.559 15 residues pruned to eliminate duplicates Z: 28 13.662 1.671 0.644 0.420 0.852 0.593 CB 1.222 12 residues pruned to eliminate duplicates Z: 10 5.540 1.796 0.336 0.244 0.778 0.667 CB 1.331 Z: 13 21.195 1.749 1.003 0.900 1.000 0.750 CB 1.248 12 residues pruned to eliminate duplicates Z: 17 18.514 1.839 0.672 0.835 1.000 0.625 CB 1.128 15 residues pruned to eliminate duplicates Z: 20 13.087 1.650 0.726 0.466 0.842 0.526 CB 1.296 19 residues pruned to eliminate duplicates Z: 9 8.963 1.678 0.899 0.620 1.000 0.625 CB 0.888 Z: 14 6.702 1.731 0.326 0.418 0.846 0.462 CB 1.042 11 residues pruned to eliminate duplicates Z: 41 24.473 1.850 0.621 0.571 0.950 0.775 CB 1.269 41 residues pruned to eliminate duplicates Z: 10 6.326 1.490 0.658 0.364 0.889 0.667 CB 1.111 Z: 16 12.462 1.674 0.778 0.748 0.867 0.533 CB 0.999 16 residues pruned to eliminate duplicates Z: 16 10.456 1.764 0.673 0.493 0.800 0.600 CB 1.152 16 residues pruned to eliminate duplicates Z: 32 18.926 1.812 0.476 0.603 0.839 0.677 CB 1.373 32 residues pruned to eliminate duplicates Z: 14 13.928 1.618 0.854 0.773 1.000 0.769 CB 1.012 Z: 7 9.897 1.704 0.566 0.702 1.000 0.333 N 1.260 7 residues pruned to eliminate duplicates Z: 8 4.238 1.613 -0.224 0.710 1.000 0.714 CA 1.058 Z: 16 12.478 1.745 0.862 0.543 0.867 0.533 CB 1.097 16 residues pruned to eliminate duplicates Z: 22 14.526 1.788 0.821 0.436 0.810 0.571 CB 1.285 22 residues pruned to eliminate duplicates Z: 7 3.869 1.746 -0.165 0.573 0.833 0.667 CB 1.211 Z: 14 10.302 1.480 0.725 0.517 0.846 0.538 O 1.301 14 residues pruned to eliminate duplicates Z: 6 12.316 1.747 0.572 0.871 1.000 0.800 CB 1.464 7 residues pruned to eliminate duplicates Z: 10 8.881 1.705 0.853 0.439 0.889 0.667 CB 1.122 10 residues pruned to eliminate duplicates Z: 15 6.457 1.542 0.720 0.379 0.643 0.571 CB 1.151 Z: 12 19.964 1.724 0.857 0.888 1.000 0.727 CB 1.355 12 residues pruned to eliminate duplicates Z: 15 14.223 1.787 0.528 0.868 0.929 0.857 CB 1.095 15 residues pruned to eliminate duplicates Z: 13 19.257 1.728 1.043 0.891 1.000 0.667 CB 1.132 13 residues pruned to eliminate duplicates Z: 17 19.762 1.833 0.705 0.927 0.938 0.875 CB 1.182 17 residues pruned to eliminate duplicates Z: 14 12.363 1.803 0.565 0.521 1.000 0.769 CB 1.190 13 residues pruned to eliminate duplicates Z: 16 16.825 1.754 0.807 0.866 0.933 0.733 CB 1.075 16 residues pruned to eliminate duplicates Z: 25 15.459 1.688 0.699 0.528 0.875 0.500 CB 1.223 13 residues pruned to eliminate duplicates 7 1.546 1.559 0.287 0.166 0.667 0.333 CB 0.709 ? Z: 6 6.845 1.547 0.689 0.799 0.800 0.800 CA 1.127 Z: 8 4.921 1.661 0.897 0.575 0.857 0.714 CB 0.641 Z: 15 18.592 1.828 0.706 0.794 1.000 0.714 CB 1.231 15 residues pruned to eliminate duplicates Z: 17 9.756 1.727 0.566 0.495 0.938 0.750 CB 0.967 Z: 14 8.742 1.819 0.888 0.323 0.923 0.615 CB 0.929 14 residues pruned to eliminate duplicates Z: 18 22.446 1.883 1.002 0.661 0.941 0.647 CB 1.322 18 residues pruned to eliminate duplicates Z: 8 12.867 1.957 0.818 0.546 0.857 0.571 CB 1.524 8 residues pruned to eliminate duplicates Z: 8 9.721 1.633 0.581 0.679 0.857 0.571 O 1.408 8 residues pruned to eliminate duplicates Z: 15 6.812 1.554 0.377 0.763 0.929 0.500 CB 0.725 Z: 16 12.500 1.623 0.572 0.833 0.933 0.600 CB 1.017 14 residues pruned to eliminate duplicates Z: 9 3.923 1.722 -0.032 0.633 0.875 0.875 CB 0.840 Z: 28 15.535 1.714 0.584 0.563 0.889 0.630 CB 1.166 28 residues pruned to eliminate duplicates Z: 11 22.569 1.912 0.850 0.870 1.000 0.900 CA 1.473 11 residues pruned to eliminate duplicates Z: 15 14.927 1.797 0.690 0.490 1.000 0.500 CB 1.328 15 residues pruned to eliminate duplicates Z: 10 8.047 1.669 0.109 0.896 1.000 0.889 CB 1.038 9 residues pruned to eliminate duplicates Z: 6 4.263 1.740 0.421 0.401 0.800 0.600 CB 1.070 Z: 8 9.272 1.671 0.611 0.665 0.857 0.714 N 1.303 16 residues pruned to eliminate duplicates Z: 13 11.608 1.546 0.572 0.865 1.000 0.667 CB 1.010 12 residues pruned to eliminate duplicates Z: 12 8.005 1.773 0.325 0.452 0.818 0.727 CB 1.319 12 residues pruned to eliminate duplicates 7 1.411 1.479 -0.375 0.404 0.833 0.333 CB 0.827 ? Z: 14 9.755 1.783 0.544 0.822 0.769 0.462 CB 0.966 14 residues pruned to eliminate duplicates Z: 16 20.010 1.785 0.834 0.803 0.933 0.467 CB 1.297 16 residues pruned to eliminate duplicates Z: 18 18.318 1.857 0.841 0.589 0.882 0.765 CA 1.352 18 residues pruned to eliminate duplicates Z: 15 13.874 1.659 0.302 0.923 1.000 0.857 CB 1.206 17 residues pruned to eliminate duplicates Z: 9 10.573 1.727 0.834 0.634 1.000 0.750 CB 1.041 9 residues pruned to eliminate duplicates Z: 15 25.090 1.926 1.059 0.912 0.929 0.786 CB 1.290 15 residues pruned to eliminate duplicates Z: 8 13.109 1.820 0.699 0.863 1.000 0.857 CA 1.176 8 residues pruned to eliminate duplicates Z: 6 10.451 1.753 0.764 0.652 1.000 0.600 N 1.312 Z: 10 13.307 1.824 0.407 0.847 1.000 0.778 CB 1.283 10 residues pruned to eliminate duplicates Z: 7 5.982 1.809 0.095 0.549 0.833 0.833 CB 1.410 5 residues pruned to eliminate duplicates Z: 9 4.572 1.584 0.549 0.489 0.625 0.625 O 1.066 Z: 12 16.337 1.698 1.162 0.761 0.909 0.727 CB 1.170 12 residues pruned to eliminate duplicates Z: 8 6.121 1.592 0.548 0.557 0.857 0.714 CB 1.036 Z: 37 24.517 1.732 0.699 0.621 0.972 0.750 CB 1.274 37 residues pruned to eliminate duplicates Z: 12 17.937 1.578 0.793 0.879 1.000 0.727 CA 1.386 11 residues pruned to eliminate duplicates Z: 43 11.422 1.549 0.444 0.443 0.881 0.500 CB 0.949 Z: 6 2.976 1.594 0.210 0.464 0.800 0.400 N 0.895 Z: 21 18.395 1.866 0.271 0.658 1.000 0.900 CB 1.497 21 residues pruned to eliminate duplicates Z: 6 6.601 1.787 0.317 0.582 0.800 0.600 CB 1.449 6 residues pruned to eliminate duplicates Z: 9 9.096 1.753 1.054 0.615 0.750 0.625 CB 1.068 9 residues pruned to eliminate duplicates Z: 14 21.976 1.854 0.671 0.899 0.923 0.769 CB 1.523 14 residues pruned to eliminate duplicates Z: 8 11.799 1.755 0.734 0.718 0.857 0.857 O 1.404 8 residues pruned to eliminate duplicates Z: 14 13.655 1.856 0.729 0.856 0.923 0.769 CB 0.942 15 residues pruned to eliminate duplicates Z: 6 3.935 1.411 0.801 0.472 1.000 0.600 CB 0.712 Z: 11 5.516 1.691 0.660 0.504 0.600 0.400 CB 1.032 11 residues pruned to eliminate duplicates Z: 7 4.854 1.501 0.560 0.357 1.000 0.667 CB 0.988 Z: 7 7.479 1.729 0.412 0.621 0.833 0.833 CB 1.339 7 residues pruned to eliminate duplicates Z: 8 6.154 1.749 0.544 0.586 0.857 0.714 CB 0.926 8 residues pruned to eliminate duplicates Z: 9 12.832 1.590 0.856 0.613 1.000 0.750 CB 1.381 12 residues pruned to eliminate duplicates Z: 16 12.718 1.874 0.759 0.433 0.867 0.533 CB 1.233 16 residues pruned to eliminate duplicates Z: 18 22.819 1.773 0.875 0.782 0.941 0.647 CB 1.380 18 residues pruned to eliminate duplicates Z: 14 10.419 1.909 0.265 0.503 0.923 0.692 CB 1.293 14 residues pruned to eliminate duplicates Z: 17 23.808 1.820 0.807 0.881 0.875 0.812 CB 1.499 17 residues pruned to eliminate duplicates Z: 8 14.382 1.817 0.645 0.885 1.000 1.000 CB 1.314 8 residues pruned to eliminate duplicates Z: 11 5.597 1.484 0.613 0.235 0.800 0.400 N 1.257 Z: 7 9.836 1.617 1.324 0.496 0.833 0.500 CB 1.288 Z: 8 8.427 1.585 0.492 0.654 0.857 0.714 N 1.361 8 residues pruned to eliminate duplicates Z: 7 3.936 1.552 0.731 0.553 0.833 0.667 CB 0.682 Z: 22 14.280 1.766 0.417 0.665 0.905 0.714 CB 1.182 22 residues pruned to eliminate duplicates Z: 14 15.298 1.777 0.528 0.799 1.000 0.846 CB 1.203 14 residues pruned to eliminate duplicates Z: 10 6.698 1.639 0.361 0.674 0.778 0.667 CB 1.096 10 residues pruned to eliminate duplicates Z: 16 15.445 1.707 0.468 0.890 1.000 0.733 CB 1.145 16 residues pruned to eliminate duplicates Z: 15 19.131 1.875 0.628 0.807 0.929 0.786 CB 1.380 15 residues pruned to eliminate duplicates Z: 10 4.660 1.622 0.833 0.207 0.667 0.556 CB 1.108 Z: 35 22.181 1.787 0.709 0.530 0.941 0.706 CB 1.286 35 residues pruned to eliminate duplicates Z: 52 23.162 1.679 0.722 0.511 0.941 0.627 CB 1.180 51 residues pruned to eliminate duplicates Z: 6 4.836 1.599 0.658 0.530 0.800 0.600 N 0.991 Z: 12 20.729 1.932 0.965 0.897 1.000 0.727 CB 1.178 15 residues pruned to eliminate duplicates Z: 6 7.416 1.637 1.062 0.583 0.800 0.600 CA 1.135 6 residues pruned to eliminate duplicates Z: 7 7.469 1.487 0.773 0.857 0.833 0.500 O 1.023 Z: 16 4.114 1.536 0.457 0.256 0.733 0.467 CB 0.856 Z: 15 8.176 1.551 0.384 0.728 0.786 0.429 CB 1.055 15 residues pruned to eliminate duplicates Z: 20 16.177 1.782 0.705 0.559 0.895 0.632 CB 1.289 20 residues pruned to eliminate duplicates Z: 8 6.778 1.670 0.461 0.451 0.857 0.429 CB 1.288 Z: 7 8.509 1.853 0.482 0.829 1.000 1.000 CB 0.952 7 residues pruned to eliminate duplicates Z: 17 21.686 1.810 0.549 0.913 1.000 0.875 CB 1.368 17 residues pruned to eliminate duplicates Z: 10 8.954 1.794 0.499 0.505 0.889 0.667 CA 1.242 6 residues pruned to eliminate duplicates Z: 13 16.436 1.613 0.898 0.885 1.000 0.667 CB 1.120 14 residues pruned to eliminate duplicates Z: 13 12.773 1.576 1.034 0.850 1.000 0.667 CB 0.852 13 residues pruned to eliminate duplicates Z: 16 21.656 1.828 0.722 0.920 1.000 0.867 CB 1.251 16 residues pruned to eliminate duplicates Z: 17 16.507 1.761 0.665 0.866 0.938 0.750 CB 1.099 17 residues pruned to eliminate duplicates Z: 9 8.363 1.601 0.434 0.899 0.875 0.875 CA 1.052 9 residues pruned to eliminate duplicates Z: 13 11.326 1.684 0.897 0.909 1.000 0.500 CB 0.726 13 residues pruned to eliminate duplicates Z: 17 13.386 1.802 0.362 0.546 0.938 0.625 CB 1.390 17 residues pruned to eliminate duplicates Z: 14 19.549 1.717 0.702 0.890 1.000 0.769 CB 1.335 15 residues pruned to eliminate duplicates Z: 15 8.254 1.574 0.437 0.508 1.000 0.571 CB 0.968 21 residues pruned to eliminate duplicates Z: 10 7.132 1.716 0.686 0.434 0.889 0.667 CB 0.990 8 residues pruned to eliminate duplicates Z: 11 11.558 1.805 0.517 0.488 0.900 0.800 O 1.501 Z: 22 16.564 1.884 0.930 0.654 0.857 0.333 CB 1.005 22 residues pruned to eliminate duplicates Z: 19 17.314 1.839 0.319 0.733 0.944 0.889 CB 1.445 19 residues pruned to eliminate duplicates Z: 6 5.081 1.663 0.258 0.847 1.000 0.800 CB 0.806 Z: 13 14.802 1.657 0.746 0.824 1.000 0.833 CB 1.116 13 residues pruned to eliminate duplicates Z: 13 8.011 1.778 0.326 0.365 0.833 0.333 CB 1.360 13 residues pruned to eliminate duplicates Z: 14 16.328 1.709 0.718 0.814 0.923 0.769 CB 1.272 14 residues pruned to eliminate duplicates Z: 8 3.668 1.464 0.231 0.394 0.714 0.429 CB 1.205 Z: 6 3.086 1.477 0.241 0.677 0.800 0.800 CB 0.800 6 residues pruned to eliminate duplicates Z: 10 5.170 1.518 0.871 0.299 0.778 0.444 CB 0.977 Z: 13 12.014 1.775 0.735 0.549 0.917 0.750 CA 1.172 13 residues pruned to eliminate duplicates Z: 17 18.933 1.816 0.814 0.801 0.875 0.625 CB 1.262 18 residues pruned to eliminate duplicates Z: 17 19.343 1.703 0.957 0.861 0.938 0.688 CB 1.137 17 residues pruned to eliminate duplicates Z: 7 5.582 1.602 0.523 0.591 1.000 0.500 CB 0.856 Z: 13 15.121 1.692 0.855 0.810 0.917 0.667 CB 1.158 13 residues pruned to eliminate duplicates Z: 15 14.380 1.583 0.618 0.895 0.929 0.786 CB 1.158 13 residues pruned to eliminate duplicates Z: 7 3.264 1.571 -0.004 0.513 0.833 0.500 CB 1.008 Z: 16 20.007 1.808 0.823 0.876 1.000 0.933 CB 1.139 16 residues pruned to eliminate duplicates Z: 8 13.125 1.764 0.458 0.787 1.000 0.714 CA 1.498 8 residues pruned to eliminate duplicates Z: 7 4.632 1.601 0.365 0.368 0.833 0.500 N 1.197 7 residues pruned to eliminate duplicates Z: 19 6.568 1.755 0.514 0.198 0.667 0.389 CB 1.252 19 residues pruned to eliminate duplicates Z: 47 28.913 1.838 0.715 0.599 0.935 0.630 CB 1.316 47 residues pruned to eliminate duplicates Z: 7 3.059 1.537 0.310 0.518 0.833 0.500 CB 0.731 Z: 9 15.724 1.836 0.829 0.896 1.000 0.750 CB 1.186 10 residues pruned to eliminate duplicates Z: 7 6.258 1.671 0.265 0.356 1.000 0.333 O 1.411 Z: 13 11.444 1.693 0.595 0.786 0.833 0.750 CB 1.142 12 residues pruned to eliminate duplicates Z: 13 9.821 1.778 0.759 0.496 0.917 0.667 CB 0.993 Z: 31 18.334 1.815 0.403 0.602 0.867 0.567 CA 1.377 31 residues pruned to eliminate duplicates Z: 11 6.171 1.720 0.349 0.439 0.800 0.600 CB 1.120 Z: 48 26.268 1.740 0.864 0.530 0.894 0.745 CB 1.284 66 residues pruned to eliminate duplicates Z: 7 6.092 1.482 0.180 0.701 1.000 0.833 CB 1.185 Z: 7 5.029 1.398 0.506 0.500 0.833 0.500 N 1.170 8 residues pruned to eliminate duplicates Z: 16 10.120 1.512 0.583 0.697 0.867 0.533 CB 1.052 16 residues pruned to eliminate duplicates Z: 16 14.297 1.839 0.472 0.654 1.000 0.533 CB 1.182 16 residues pruned to eliminate duplicates Z: 21 9.286 1.647 0.587 0.402 0.850 0.550 CB 1.037 15 residues pruned to eliminate duplicates Z: 14 19.183 1.750 0.654 0.853 1.000 1.000 CB 1.358 14 residues pruned to eliminate duplicates Z: 15 13.111 1.728 0.485 0.877 1.000 0.714 CB 0.992 15 residues pruned to eliminate duplicates Z: 7 5.570 1.491 0.280 0.514 1.000 1.000 CA 1.175 Z: 8 10.392 1.482 0.541 0.852 1.000 0.857 O 1.272 8 residues pruned to eliminate duplicates Z: 16 16.420 1.724 0.644 0.877 0.933 0.867 CB 1.163 16 residues pruned to eliminate duplicates Z: 9 6.060 1.752 0.872 0.568 0.750 0.500 CB 0.816 9 residues pruned to eliminate duplicates Z: 17 16.316 1.485 1.093 0.705 0.875 0.562 CB 1.245 17 residues pruned to eliminate duplicates Z: 8 8.403 1.756 0.666 0.733 1.000 0.714 CB 0.880 3 residues pruned to eliminate duplicates Z: 17 7.340 1.834 0.302 0.382 0.812 0.562 CB 1.073 17 residues pruned to eliminate duplicates Z: 6 4.841 1.656 0.271 0.446 1.000 0.400 CB 1.086 6 residues pruned to eliminate duplicates Z: 6 10.840 1.748 0.503 0.826 1.000 0.600 CB 1.391 6 residues pruned to eliminate duplicates Z: 12 4.565 1.464 0.526 0.377 0.727 0.545 N 0.966 9 residues pruned to eliminate duplicates Z: 13 17.183 1.737 0.810 0.877 0.917 0.583 CB 1.250 Z: 12 12.571 1.811 0.704 0.515 0.909 0.818 CB 1.331 12 residues pruned to eliminate duplicates Z: 14 9.082 1.687 0.616 0.396 0.846 0.308 CB 1.218 14 residues pruned to eliminate duplicates Z: 11 7.258 1.641 0.730 0.475 0.800 0.600 CB 1.036 6 residues pruned to eliminate duplicates Z: 9 4.350 1.633 0.417 0.341 0.625 0.500 O 1.263 Z: 7 4.489 1.421 0.723 0.286 0.833 0.333 O 1.143 Z: 8 15.128 1.757 1.128 0.663 1.000 0.429 CB 1.314 8 residues pruned to eliminate duplicates Z: 18 5.558 1.572 0.397 0.292 0.882 0.471 CB 0.879 Z: 9 3.211 1.417 0.372 0.329 0.625 0.250 CB 1.127 Z: 10 6.280 1.538 0.973 0.368 0.667 0.222 CB 1.191 Z: 7 3.392 1.469 0.437 0.580 0.833 0.667 CB 0.729 Z: 34 21.585 1.851 0.794 0.461 0.879 0.576 CB 1.340 34 residues pruned to eliminate duplicates Z: 6 2.970 1.413 0.131 0.537 0.800 0.600 CB 1.001 Z: 13 11.905 1.671 0.516 0.825 0.917 0.833 CB 1.118 15 residues pruned to eliminate duplicates Z: 6 2.740 1.590 0.069 0.516 0.800 0.600 CB 0.887 6 residues pruned to eliminate duplicates Z: 14 18.916 1.822 0.899 0.865 0.923 0.615 CB 1.203 14 residues pruned to eliminate duplicates Z: 9 4.395 1.458 0.435 0.375 0.750 0.375 CB 1.132 8 residues pruned to eliminate duplicates Z: 13 14.218 1.512 0.902 0.854 1.000 0.667 CB 1.055 13 residues pruned to eliminate duplicates Z: 17 18.836 1.786 0.593 0.862 0.938 0.688 CB 1.296 16 residues pruned to eliminate duplicates Z: 13 15.979 1.591 0.693 0.900 1.000 0.667 CB 1.223 13 residues pruned to eliminate duplicates Z: 11 10.135 1.770 0.304 0.446 1.000 0.600 CA 1.468 15 residues pruned to eliminate duplicates 6 0.944 1.353 -0.154 0.194 0.600 0.400 CB 0.886 ? Z: 6 6.767 1.644 0.375 0.574 1.000 0.400 CA 1.247 6 residues pruned to eliminate duplicates Z: 7 3.997 1.506 0.535 0.643 0.667 0.667 CB 0.926 Z: 8 5.688 1.600 0.658 0.303 0.714 0.429 CB 1.413 8 residues pruned to eliminate duplicates Z: 17 17.964 1.699 1.082 0.816 0.812 0.500 CB 1.187 17 residues pruned to eliminate duplicates Z: 7 2.495 1.313 0.335 0.460 1.000 0.667 CB 0.606 Z: 6 2.003 1.466 0.101 0.100 0.800 0.600 CA 1.156 6 1.565 1.342 0.549 0.396 0.600 0.400 CB 0.626 ? Z: 16 17.285 1.844 0.734 0.874 0.867 0.667 CB 1.173 16 residues pruned to eliminate duplicates Z: 7 6.638 1.495 0.959 0.672 0.833 0.667 CB 0.948 Z: 23 15.734 1.793 0.882 0.476 0.909 0.591 CB 1.121 22 residues pruned to eliminate duplicates Z: 13 9.959 1.493 0.723 0.861 1.000 0.750 CB 0.821 13 residues pruned to eliminate duplicates Z: 7 6.206 1.663 0.436 0.675 0.667 0.500 N 1.354 7 residues pruned to eliminate duplicates Z: 7 3.942 1.353 0.687 0.470 0.833 0.500 CB 0.872 Z: 14 17.076 1.759 0.595 0.866 1.000 0.692 CB 1.236 10 residues pruned to eliminate duplicates Z: 12 8.282 1.653 0.480 0.553 0.818 0.455 N 1.185 12 residues pruned to eliminate duplicates Z: 22 14.714 1.700 0.653 0.635 0.905 0.714 CB 1.113 22 residues pruned to eliminate duplicates Z: 13 15.215 1.698 0.729 0.899 1.000 0.917 CB 1.070 13 residues pruned to eliminate duplicates Z: 43 20.911 1.803 0.607 0.566 0.952 0.667 CB 1.097 43 residues pruned to eliminate duplicates Z: 13 14.405 1.557 0.564 0.848 1.000 0.833 CB 1.267 12 residues pruned to eliminate duplicates Z: 11 10.647 1.461 0.842 0.796 0.900 0.500 N 1.072 11 residues pruned to eliminate duplicates Z: 7 8.167 1.639 0.396 0.746 0.833 0.833 O 1.403 7 residues pruned to eliminate duplicates Z: 11 18.377 1.907 0.695 0.835 0.900 0.800 N 1.496 11 residues pruned to eliminate duplicates Z: 6 5.236 1.600 0.872 0.612 0.800 0.400 N 0.879 6 1.847 1.328 0.557 0.826 0.600 0.600 CB 0.502 ? Z: 13 5.054 1.601 0.741 0.100 0.750 0.333 CB 1.162 13 residues pruned to eliminate duplicates Z: 14 7.908 1.448 0.750 0.457 0.846 0.538 CB 1.070 7 residues pruned to eliminate duplicates Z: 46 17.711 1.745 0.698 0.509 0.822 0.556 CB 1.074 46 residues pruned to eliminate duplicates Z: 9 7.533 1.415 0.513 0.565 1.000 0.625 O 1.167 7 residues pruned to eliminate duplicates Z: 13 7.903 1.693 0.346 0.455 0.917 0.333 CB 1.144 Z: 11 11.962 1.881 0.621 0.402 1.000 0.600 CA 1.375 12 residues pruned to eliminate duplicates Z: 10 4.720 1.524 0.801 0.439 0.889 0.667 CB 0.687 Z: 14 8.231 1.680 0.368 0.380 0.923 0.615 CA 1.223 14 residues pruned to eliminate duplicates Z: 8 2.411 1.645 0.292 0.213 0.571 0.286 CB 1.052 Z: 9 4.877 1.484 0.400 0.473 1.000 0.875 CB 0.853 Z: 7 9.896 1.737 1.157 0.721 1.000 0.667 CB 0.883 7 residues pruned to eliminate duplicates Z: 7 13.433 1.749 0.753 0.862 1.000 0.667 CB 1.313 Z: 14 19.107 1.793 0.778 0.846 0.923 0.846 CB 1.338 14 residues pruned to eliminate duplicates Z: 11 6.899 1.695 0.587 0.437 0.900 0.600 CB 0.962 Z: 64 26.467 1.875 0.810 0.466 0.873 0.587 CB 1.165 64 residues pruned to eliminate duplicates Z: 19 13.429 1.810 0.923 0.587 0.889 0.556 CB 0.941 35 residues pruned to eliminate duplicates Z: 12 3.896 1.393 0.681 0.230 0.818 0.636 CB 0.839 Z: 8 7.873 1.529 0.393 0.642 1.000 0.571 O 1.224 8 residues pruned to eliminate duplicates Z: 13 13.665 1.734 0.777 0.651 0.917 0.667 CA 1.213 13 residues pruned to eliminate duplicates Z: 17 12.391 1.597 0.408 0.899 0.938 0.750 CB 1.051 17 residues pruned to eliminate duplicates Z: 9 5.321 1.334 0.370 0.685 0.875 0.625 CB 0.993 Z: 11 14.894 1.758 0.679 0.822 0.900 0.700 CB 1.341 11 residues pruned to eliminate duplicates Z: 14 5.905 1.618 0.399 0.328 0.769 0.308 CB 1.136 14 residues pruned to eliminate duplicates Z: 10 14.514 1.815 0.482 0.888 1.000 1.000 CB 1.296 14 residues pruned to eliminate duplicates Z: 14 6.630 1.427 0.359 0.366 0.923 0.692 N 1.186 Z: 11 11.141 1.510 0.793 0.717 1.000 0.400 CB 1.069 Z: 7 3.600 1.257 0.772 0.328 0.833 0.333 N 0.956 Z: 35 19.778 1.809 0.584 0.532 0.941 0.735 CB 1.219 35 residues pruned to eliminate duplicates Z: 12 12.637 1.761 0.520 0.845 0.909 0.636 CB 1.165 12 residues pruned to eliminate duplicates Z: 6 4.018 1.631 -0.022 0.817 1.000 0.800 CB 0.855 6 residues pruned to eliminate duplicates Z: 7 3.313 1.320 0.828 0.244 0.667 0.333 O 1.130 7 residues pruned to eliminate duplicates Z: 8 7.175 1.540 0.629 0.463 0.857 0.429 CB 1.310 8 residues pruned to eliminate duplicates Z: 16 16.570 1.825 0.709 0.879 0.867 0.800 CB 1.148 16 residues pruned to eliminate duplicates Z: 6 8.130 1.673 0.805 0.465 1.000 0.800 CB 1.247 Z: 11 12.149 1.757 0.351 0.802 1.000 0.900 CB 1.243 10 residues pruned to eliminate duplicates Z: 17 20.741 1.755 0.706 0.880 0.938 0.688 CB 1.338 17 residues pruned to eliminate duplicates Z: 7 4.149 1.573 0.369 0.449 0.833 0.833 CB 0.995 7 residues pruned to eliminate duplicates Z: 6 2.210 1.477 0.510 0.748 0.800 0.800 CB 0.444 Z: 10 4.076 1.510 0.725 0.260 0.667 0.111 CB 1.030 8 residues pruned to eliminate duplicates Z: 31 19.239 1.844 0.777 0.538 0.933 0.700 CB 1.107 31 residues pruned to eliminate duplicates Z: 10 13.766 1.768 0.527 0.863 1.000 0.778 CB 1.247 10 residues pruned to eliminate duplicates Z: 17 15.708 1.721 0.670 0.855 1.000 0.625 CB 1.008 16 residues pruned to eliminate duplicates Z: 16 22.023 1.849 0.700 0.836 1.000 0.667 CB 1.354 16 residues pruned to eliminate duplicates Z: 11 5.322 1.506 0.544 0.377 0.700 0.400 O 1.179 11 residues pruned to eliminate duplicates Z: 7 2.594 1.393 0.058 0.239 1.000 0.333 CB 0.972 Z: 6 2.772 1.274 0.319 0.479 1.000 0.600 CB 0.754 Z: 6 2.065 1.515 -0.130 0.202 0.800 0.400 CB 1.248 Z: 12 5.347 1.682 0.162 0.638 1.000 0.455 CB 0.725 Z: 10 4.660 1.592 0.212 0.377 0.889 0.556 CB 1.032 Z: 15 19.679 1.828 0.751 0.826 1.000 0.786 CB 1.239 15 residues pruned to eliminate duplicates Z: 9 5.150 1.236 0.589 0.779 1.000 0.750 N 0.725 9 residues pruned to eliminate duplicates Z: 10 5.410 1.653 0.169 0.526 0.889 0.778 CB 1.023 Z: 8 6.928 1.793 0.795 0.240 0.857 0.571 CB 1.282 9 residues pruned to eliminate duplicates Z: 6 2.358 1.322 0.009 0.299 1.000 0.600 CB 0.990 Z: 16 10.952 1.833 0.751 0.479 0.933 0.667 CB 0.965 16 residues pruned to eliminate duplicates Z: 13 17.424 1.722 0.731 0.889 1.000 0.917 CA 1.215 13 residues pruned to eliminate duplicates Z: 7 4.025 1.597 0.334 0.454 0.833 0.667 CB 0.970 7 residues pruned to eliminate duplicates Z: 15 20.503 1.873 0.810 0.792 0.929 0.857 CB 1.347 15 residues pruned to eliminate duplicates Z: 7 6.446 1.385 0.374 0.866 1.000 0.667 O 1.013 10 residues pruned to eliminate duplicates Z: 7 2.650 1.462 0.303 0.459 0.833 0.333 N 0.711 Z: 6 2.428 1.530 0.284 0.483 0.600 0.400 N 0.937 Z: 10 3.457 1.420 0.477 0.311 0.667 0.333 CB 1.016 Z: 12 13.447 1.755 0.476 0.875 1.000 0.727 CB 1.139 12 residues pruned to eliminate duplicates Z: 21 14.495 1.768 0.799 0.463 0.950 0.600 CB 1.114 24 residues pruned to eliminate duplicates Z: 6 3.405 1.164 1.100 0.693 0.800 0.800 CB 0.653 Z: 8 4.346 1.563 0.515 0.458 0.571 0.429 O 1.267 7 residues pruned to eliminate duplicates Z: 15 15.874 1.707 0.844 0.891 0.929 0.643 CB 1.043 15 residues pruned to eliminate duplicates Z: 6 4.004 1.473 0.704 0.747 0.600 0.600 N 0.954 6 residues pruned to eliminate duplicates Z: 8 7.642 1.735 0.291 0.694 0.857 0.857 N 1.261 8 residues pruned to eliminate duplicates Z: 7 8.361 1.501 0.941 0.601 0.833 0.667 CB 1.277 Z: 7 2.041 1.114 0.429 0.519 0.833 0.333 CB 0.616 Z: 6 3.353 1.517 0.559 0.376 0.800 0.600 CB 0.905 Z: 8 5.825 1.503 0.656 0.655 0.857 0.571 CA 0.893 7 residues pruned to eliminate duplicates Z: 9 7.429 1.866 0.887 0.293 0.875 0.500 CB 1.075 9 residues pruned to eliminate duplicates Z: 10 6.416 1.568 0.402 0.526 0.889 0.556 CA 1.066 Z: 7 2.915 1.244 0.601 0.420 0.833 0.500 N 0.779 Z: 6 3.365 1.400 0.044 0.851 1.000 0.800 CB 0.762 Z: 11 11.034 1.754 0.379 0.825 0.900 0.800 CB 1.210 11 residues pruned to eliminate duplicates Z: 31 20.239 1.800 0.608 0.640 0.933 0.667 CB 1.200 31 residues pruned to eliminate duplicates 7 1.823 1.416 0.019 0.401 0.667 0.333 CB 0.859 ? Z: 10 10.320 1.728 0.760 0.529 0.889 0.333 CB 1.236 10 residues pruned to eliminate duplicates Z: 11 7.383 1.691 0.367 0.480 0.900 0.700 CB 1.145 8 residues pruned to eliminate duplicates Z: 14 12.654 1.692 0.604 0.890 1.000 0.769 CB 0.930 14 residues pruned to eliminate duplicates Z: 12 5.015 1.582 0.346 0.419 0.818 0.455 CB 0.945 Z: 7 9.330 1.553 0.675 0.701 1.000 0.833 CB 1.219 12 residues pruned to eliminate duplicates Z: 7 7.328 1.503 0.626 0.773 1.000 0.833 CB 0.961 7 residues pruned to eliminate duplicates Z: 14 18.970 1.686 0.771 0.916 1.000 0.769 CB 1.245 15 residues pruned to eliminate duplicates Z: 21 7.102 1.573 0.393 0.456 0.800 0.500 CB 0.948 21 residues pruned to eliminate duplicates Z: 9 9.716 1.518 0.718 0.757 0.875 0.625 CB 1.198 9 residues pruned to eliminate duplicates Z: 8 7.669 1.689 1.067 0.546 0.857 0.714 CB 0.926 Z: 26 16.525 1.682 0.597 0.614 0.880 0.560 CB 1.255 26 residues pruned to eliminate duplicates Z: 19 16.509 1.685 0.957 0.596 0.889 0.722 CB 1.211 19 residues pruned to eliminate duplicates Z: 7 7.417 1.580 0.763 0.647 0.833 0.667 CB 1.137 7 residues pruned to eliminate duplicates Z: 6 2.035 1.822 0.521 0.742 0.800 0.400 CB 0.331 Z: 20 14.368 1.634 0.705 0.774 0.842 0.632 CB 1.102 20 residues pruned to eliminate duplicates Z: 8 4.555 1.666 0.451 0.436 0.857 0.571 CB 0.888 7 residues pruned to eliminate duplicates Z: 13 8.663 1.716 0.419 0.458 1.000 0.667 CB 1.072 13 residues pruned to eliminate duplicates Z: 25 14.421 1.745 0.559 0.546 0.958 0.625 CB 1.080 25 residues pruned to eliminate duplicates Z: 6 5.729 1.543 0.752 0.578 0.800 0.400 CB 1.099 7 residues pruned to eliminate duplicates Z: 7 2.124 1.423 0.438 0.372 0.667 0.667 CB 0.729 Z: 9 2.576 1.356 0.678 0.254 0.750 0.375 CB 0.708 Z: 6 3.320 1.614 0.117 0.471 1.000 0.400 CB 0.849 Z: 7 5.239 1.503 0.421 0.397 1.000 0.500 N 1.116 Z: 13 10.530 1.515 0.956 0.864 0.917 0.750 CB 0.821 13 residues pruned to eliminate duplicates Z: 26 17.255 1.738 0.378 0.681 0.920 0.680 CB 1.325 37 residues pruned to eliminate duplicates Z: 6 3.017 1.355 0.324 0.459 1.000 0.400 O 0.784 5 residues pruned to eliminate duplicates Z: 16 9.441 1.601 0.558 0.516 0.933 0.600 CB 1.030 19 residues pruned to eliminate duplicates Z: 8 7.925 1.721 0.879 0.560 1.000 0.714 CB 0.874 9 residues pruned to eliminate duplicates Z: 11 9.139 1.622 0.332 0.795 1.000 0.800 CB 1.032 11 residues pruned to eliminate duplicates Z: 10 5.125 1.563 0.832 0.353 0.778 0.667 CB 0.899 Z: 13 9.447 1.621 0.538 0.797 0.750 0.667 CB 1.124 12 residues pruned to eliminate duplicates Z: 47 26.691 1.836 0.749 0.602 0.891 0.696 CB 1.248 48 residues pruned to eliminate duplicates Z: 7 5.642 1.317 0.711 0.437 1.000 0.500 CB 1.091 7 residues pruned to eliminate duplicates Z: 13 14.023 1.648 0.853 0.829 1.000 0.750 CB 0.997 13 residues pruned to eliminate duplicates Z: 9 7.975 1.421 0.764 0.727 1.000 0.250 CB 0.917 Z: 17 11.624 1.525 0.170 0.841 1.000 0.625 CB 1.214 17 residues pruned to eliminate duplicates Z: 10 5.064 1.532 0.579 0.806 0.889 0.667 CB 0.601 Z: 15 13.573 1.789 0.715 0.617 0.929 0.714 CB 1.140 12 residues pruned to eliminate duplicates Z: 7 5.780 1.686 0.522 0.474 1.000 1.000 CA 0.944 Z: 7 2.405 1.433 0.425 0.347 0.833 0.333 N 0.681 Z: 6 3.959 1.429 0.683 0.712 0.600 0.600 CA 1.013 6 residues pruned to eliminate duplicates Z: 9 9.254 1.627 0.458 0.858 1.000 0.875 CB 1.016 7 residues pruned to eliminate duplicates 6 1.285 1.365 0.076 0.402 0.600 0.400 CB 0.723 ? Z: 13 7.798 1.356 0.439 0.696 0.917 0.750 CB 1.052 Z: 32 13.446 1.766 0.662 0.369 0.806 0.484 CB 1.174 32 residues pruned to eliminate duplicates Z: 20 17.424 1.927 0.693 0.440 0.947 0.789 CB 1.376 20 residues pruned to eliminate duplicates Z: 12 13.313 1.973 0.731 0.455 1.000 0.636 CB 1.230 13 residues pruned to eliminate duplicates Z: 6 6.961 1.611 0.367 0.758 1.000 0.600 CA 1.123 6 residues pruned to eliminate duplicates Z: 12 6.176 1.522 0.735 0.237 0.818 0.455 CB 1.170 5 residues pruned to eliminate duplicates Z: 19 17.650 1.782 0.846 0.610 0.889 0.667 CB 1.283 19 residues pruned to eliminate duplicates Z: 6 2.995 1.471 0.675 0.274 0.800 0.600 N 0.878 Z: 8 4.864 1.635 0.018 0.729 0.714 0.429 CB 1.259 8 residues pruned to eliminate duplicates Z: 12 7.621 1.704 0.300 0.463 0.909 0.455 CB 1.185 Z: 10 7.674 1.741 0.397 0.544 0.778 0.556 CB 1.295 10 residues pruned to eliminate duplicates Z: 6 2.876 1.469 0.442 0.393 0.800 0.600 CB 0.850 Z: 7 7.730 1.486 0.725 0.758 1.000 0.667 CA 0.978 10 residues pruned to eliminate duplicates Z: 12 18.202 1.724 0.750 0.930 1.000 0.727 CB 1.273 12 residues pruned to eliminate duplicates Z: 19 14.048 1.685 0.642 0.608 0.944 0.556 CB 1.143 19 residues pruned to eliminate duplicates Z: 10 7.436 1.688 0.980 0.408 0.889 0.556 CB 0.919 10 residues pruned to eliminate duplicates Z: 11 7.075 1.444 0.821 0.305 0.900 0.400 CB 1.174 8 residues pruned to eliminate duplicates Z: 8 9.203 1.708 1.091 0.414 1.000 0.429 CB 1.066 13 residues pruned to eliminate duplicates Z: 9 8.410 1.622 0.918 0.723 0.750 0.500 CB 1.042 9 residues pruned to eliminate duplicates Z: 16 5.895 1.572 0.394 0.508 0.867 0.600 CB 0.796 Z: 17 11.047 1.549 0.596 0.493 0.875 0.562 CB 1.285 18 residues pruned to eliminate duplicates Z: 9 4.072 1.652 0.529 0.395 0.875 0.625 CB 0.728 9 residues pruned to eliminate duplicates Z: 8 3.176 1.362 0.236 0.433 0.857 0.429 CB 0.891 Z: 7 6.221 1.482 0.442 0.560 1.000 0.500 CB 1.121 7 residues pruned to eliminate duplicates Z: 6 2.134 1.486 -0.118 0.627 1.000 0.600 CB 0.646 Z: 17 12.309 1.584 0.622 0.829 0.875 0.625 CB 1.030 12 residues pruned to eliminate duplicates Z: 10 7.205 1.617 0.665 0.463 0.889 0.556 CB 1.042 7 residues pruned to eliminate duplicates Z: 7 4.195 1.597 0.379 0.517 0.833 0.667 CB 0.918 Z: 6 3.270 1.545 0.540 0.390 0.600 0.400 CB 1.151 Z: 14 6.170 1.650 0.428 0.300 0.846 0.462 CB 1.073 14 residues pruned to eliminate duplicates Z: 11 11.736 1.581 0.945 0.845 1.000 0.800 CB 0.897 11 residues pruned to eliminate duplicates Z: 10 7.278 1.610 0.588 0.517 0.778 0.556 CB 1.199 10 residues pruned to eliminate duplicates Z: 16 16.430 1.680 0.692 0.715 0.933 0.667 CA 1.316 16 residues pruned to eliminate duplicates Z: 9 2.886 1.558 0.496 0.186 0.625 0.375 CB 1.022 9 residues pruned to eliminate duplicates Z: 8 2.659 1.409 0.111 0.544 0.714 0.571 CB 0.861 4 residues pruned to eliminate duplicates Z: 7 3.667 1.603 0.116 0.593 0.833 0.333 CB 0.920 7 residues pruned to eliminate duplicates Z: 26 12.310 1.684 0.586 0.443 0.880 0.560 CB 1.111 26 residues pruned to eliminate duplicates Z: 11 17.338 1.864 1.134 0.883 1.000 0.800 CB 0.997 11 residues pruned to eliminate duplicates Z: 11 10.318 1.603 0.622 0.828 1.000 0.400 CB 0.945 11 residues pruned to eliminate duplicates Z: 12 3.830 1.513 0.424 0.447 0.818 0.545 CB 0.691 Z: 12 15.403 1.748 0.851 0.640 1.000 0.727 CA 1.259 12 residues pruned to eliminate duplicates Z: 18 5.410 1.562 0.535 0.272 0.647 0.353 CB 1.096 18 residues pruned to eliminate duplicates Z: 9 6.873 1.505 0.618 0.436 0.875 0.625 CB 1.219 Z: 6 2.052 1.346 0.305 0.786 1.000 0.600 CB 0.407 Z: 10 13.876 1.786 1.058 0.641 0.889 0.778 CB 1.241 10 residues pruned to eliminate duplicates Z: 6 3.265 1.353 0.420 0.592 1.000 1.000 CB 0.696 Z: 13 9.298 1.674 0.733 0.575 0.917 0.583 CB 0.939 10 residues pruned to eliminate duplicates Z: 16 6.260 1.474 0.421 0.392 0.867 0.533 CB 0.998 Z: 17 19.524 1.753 0.526 0.888 1.000 0.812 CB 1.315 17 residues pruned to eliminate duplicates Z: 17 20.621 1.819 0.703 0.868 1.000 0.938 CB 1.217 17 residues pruned to eliminate duplicates Z: 32 20.593 1.837 0.574 0.584 1.000 0.581 CB 1.179 32 residues pruned to eliminate duplicates Z: 14 13.855 1.464 0.859 0.897 1.000 0.462 CB 1.011 14 residues pruned to eliminate duplicates Z: 8 5.087 1.463 0.427 0.592 1.000 0.857 CB 0.843 Z: 12 5.961 1.451 0.345 0.619 0.818 0.455 CB 1.006 12 residues pruned to eliminate duplicates Z: 41 16.115 1.650 0.489 0.458 0.900 0.550 CB 1.202 39 residues pruned to eliminate duplicates Z: 8 10.079 1.551 0.586 0.901 1.000 0.857 CB 1.105 Z: 25 18.127 1.738 0.739 0.621 0.958 0.708 CB 1.140 17 residues pruned to eliminate duplicates Z: 9 4.983 1.590 0.414 0.668 0.875 0.625 CB 0.766 9 residues pruned to eliminate duplicates Z: 6 2.395 1.304 0.940 0.295 0.800 0.600 CB 0.666 Z: 10 8.346 1.512 0.859 0.832 0.889 0.333 CB 0.836 8 residues pruned to eliminate duplicates Z: 15 14.330 1.798 0.718 0.732 0.929 0.571 CB 1.084 15 residues pruned to eliminate duplicates Z: 7 3.633 1.598 -0.008 0.608 1.000 0.667 CB 0.845 Z: 19 15.565 1.676 0.831 0.510 0.944 0.500 CB 1.253 19 residues pruned to eliminate duplicates Z: 8 8.594 1.664 0.564 0.768 1.000 0.714 CB 0.984 8 residues pruned to eliminate duplicates Z: 16 11.002 1.636 0.373 0.585 0.933 0.667 CB 1.249 13 residues pruned to eliminate duplicates Z: 8 4.486 1.766 0.260 0.213 1.000 0.286 CB 1.069 8 residues pruned to eliminate duplicates Z: 18 6.041 1.594 0.518 0.352 0.765 0.529 N 0.929 12 residues pruned to eliminate duplicates Z: 12 7.543 1.621 0.478 0.528 0.909 0.545 CB 1.016 12 residues pruned to eliminate duplicates Z: 43 24.022 1.845 0.645 0.558 0.905 0.643 CB 1.276 43 residues pruned to eliminate duplicates Z: 7 5.239 1.452 0.408 0.855 1.000 0.833 CB 0.772 6 residues pruned to eliminate duplicates 9 1.741 1.450 0.286 0.365 0.625 0.375 CB 0.610 ? Z: 11 7.765 1.563 0.192 0.719 0.900 0.700 CB 1.202 11 residues pruned to eliminate duplicates Z: 11 11.133 1.760 0.537 0.562 0.900 0.600 CB 1.362 11 residues pruned to eliminate duplicates Z: 8 11.224 1.640 0.633 0.884 1.000 0.857 CB 1.145 8 residues pruned to eliminate duplicates Z: 7 7.662 1.702 0.819 0.783 1.000 0.500 CB 0.788 7 residues pruned to eliminate duplicates Z: 7 6.692 1.408 1.322 0.684 0.833 0.833 N 0.847 Z: 34 24.146 1.843 0.572 0.637 0.939 0.788 CB 1.358 34 residues pruned to eliminate duplicates Z: 26 13.133 1.642 0.678 0.521 0.800 0.560 CB 1.167 26 residues pruned to eliminate duplicates Z: 14 9.928 1.628 0.597 0.439 0.923 0.692 CB 1.222 20 residues pruned to eliminate duplicates Z: 6 4.731 1.514 0.824 0.527 1.000 0.400 CB 0.746 Z: 42 19.332 1.766 0.637 0.469 0.902 0.537 CB 1.194 42 residues pruned to eliminate duplicates Z: 15 12.269 1.787 0.327 0.940 0.929 0.857 CB 1.035 15 residues pruned to eliminate duplicates Z: 13 7.112 1.516 0.670 0.668 0.833 0.333 CB 0.833 13 residues pruned to eliminate duplicates Z: 6 3.438 1.454 0.475 0.454 1.000 0.400 CB 0.751 6 1.540 1.243 0.632 0.486 0.600 0.600 N 0.574 ? Z: 8 2.283 1.364 0.458 0.311 0.571 0.429 N 0.937 Z: 6 5.888 1.499 1.094 0.534 0.800 0.400 CB 1.014 Z: 15 12.964 1.725 0.489 0.879 0.929 0.857 CB 1.053 15 residues pruned to eliminate duplicates Z: 9 5.196 1.495 0.283 0.458 0.875 0.375 CB 1.143 Z: 10 5.432 1.536 0.132 0.542 1.000 0.444 O 0.999 Z: 6 3.496 1.480 0.516 0.450 0.800 0.800 CB 0.916 6 residues pruned to eliminate duplicates Z: 11 9.208 1.672 1.198 0.582 0.900 0.700 CB 0.814 14 residues pruned to eliminate duplicates Z: 8 2.265 1.455 0.615 0.253 0.571 0.286 CB 0.846 Z: 45 20.523 1.731 0.733 0.489 0.886 0.545 CB 1.177 45 residues pruned to eliminate duplicates Z: 8 4.056 1.466 0.313 0.526 0.714 0.429 N 1.086 Z: 11 8.320 1.734 1.075 0.444 0.900 0.600 CB 0.861 11 residues pruned to eliminate duplicates Z: 22 11.473 1.750 0.937 0.594 0.810 0.619 CB 0.834 22 residues pruned to eliminate duplicates Z: 15 3.421 1.574 0.156 0.262 0.857 0.286 CB 0.770 Z: 6 3.266 1.524 0.469 0.836 1.000 1.000 CB 0.488 Z: 9 6.524 1.502 0.512 0.677 1.000 0.750 CB 0.863 8 residues pruned to eliminate duplicates Z: 9 6.160 1.539 0.423 0.555 1.000 0.875 CB 0.943 9 residues pruned to eliminate duplicates Z: 7 3.476 1.167 0.309 0.695 1.000 0.500 O 0.778 Z: 14 11.098 1.749 0.682 0.352 0.846 0.615 CB 1.451 14 residues pruned to eliminate duplicates Z: 9 9.334 1.752 0.081 0.855 1.000 0.750 CB 1.286 9 residues pruned to eliminate duplicates Z: 9 11.153 1.675 0.631 0.821 1.000 0.750 CB 1.093 9 residues pruned to eliminate duplicates Z: 10 5.925 1.598 0.485 0.335 0.889 0.667 N 1.121 10 residues pruned to eliminate duplicates Z: 14 10.932 1.729 0.723 0.408 0.923 0.462 CB 1.214 13 residues pruned to eliminate duplicates Z: 6 3.609 1.228 0.392 0.668 1.000 0.600 CA 0.809 Z: 16 9.324 1.662 0.579 0.524 0.800 0.533 CB 1.120 16 residues pruned to eliminate duplicates 7 1.957 1.281 0.426 0.248 0.833 0.333 N 0.702 ? Z: 9 6.244 1.656 0.274 0.537 0.875 0.750 CB 1.153 9 residues pruned to eliminate duplicates Z: 11 7.447 1.649 0.418 0.473 0.900 0.500 CB 1.149 11 residues pruned to eliminate duplicates Z: 8 8.893 1.468 0.986 0.620 0.857 0.571 CB 1.201 6 1.893 1.179 0.658 0.411 0.600 0.400 CB 0.792 ? Z: 9 8.018 1.475 0.451 0.640 1.000 0.625 O 1.162 9 residues pruned to eliminate duplicates Z: 8 6.764 1.615 0.566 0.428 0.857 0.571 CB 1.270 Z: 6 4.598 1.385 0.667 0.534 0.800 0.600 CB 1.077 Z: 28 14.352 1.660 0.543 0.500 1.000 0.630 CB 1.079 28 residues pruned to eliminate duplicates Z: 6 4.151 1.360 0.719 0.726 0.800 0.800 N 0.810 Z: 22 18.748 1.888 0.862 0.577 0.905 0.619 CB 1.194 28 residues pruned to eliminate duplicates Z: 6 3.014 1.568 0.369 0.583 1.000 0.800 CB 0.580 6 residues pruned to eliminate duplicates Z: 10 3.648 1.390 0.168 0.284 1.000 0.444 CB 0.955 8 residues pruned to eliminate duplicates Z: 10 8.105 1.837 0.725 0.340 0.778 0.444 CB 1.305 10 residues pruned to eliminate duplicates Z: 11 4.652 1.552 0.005 0.362 0.900 0.500 CB 1.215 11 residues pruned to eliminate duplicates Z: 18 8.269 1.720 0.444 0.272 0.882 0.294 CB 1.185 21 residues pruned to eliminate duplicates Z: 40 14.890 1.606 0.532 0.540 0.923 0.692 CB 1.009 40 residues pruned to eliminate duplicates Z: 8 3.602 1.419 0.304 0.469 0.857 0.714 CB 0.886 Z: 14 5.866 1.352 0.745 0.346 0.846 0.385 N 0.964 8 residues pruned to eliminate duplicates Z: 6 2.753 1.646 0.470 0.695 1.000 0.600 CB 0.426 6 residues pruned to eliminate duplicates Z: 14 18.186 1.685 0.763 0.899 1.000 1.000 CB 1.214 14 residues pruned to eliminate duplicates Z: 13 14.177 1.556 0.638 0.873 1.000 0.750 CB 1.170 10 residues pruned to eliminate duplicates Z: 18 13.329 1.686 0.417 0.856 0.941 0.765 CB 1.061 18 residues pruned to eliminate duplicates Z: 9 10.691 1.446 0.656 0.841 1.000 0.750 CB 1.177 9 residues pruned to eliminate duplicates Z: 7 2.667 1.481 0.517 0.224 0.667 0.333 CB 1.004 Z: 15 20.523 1.827 0.454 0.835 1.000 0.929 CB 1.547 15 residues pruned to eliminate duplicates Z: 23 9.819 1.660 0.620 0.467 0.909 0.455 CB 0.886 23 residues pruned to eliminate duplicates Z: 15 9.993 1.723 0.561 0.475 0.786 0.643 CB 1.296 15 residues pruned to eliminate duplicates Z: 6 7.990 1.536 0.658 0.694 1.000 0.600 CB 1.175 6 residues pruned to eliminate duplicates Z: 13 17.968 1.633 0.989 0.916 1.000 0.917 CB 1.127 13 residues pruned to eliminate duplicates Z: 18 7.575 1.723 0.089 0.349 0.941 0.588 CB 1.225 15 residues pruned to eliminate duplicates Z: 10 10.060 1.624 0.699 0.739 0.778 0.667 CB 1.262 10 residues pruned to eliminate duplicates Z: 7 5.015 1.489 0.702 0.823 1.000 0.667 CB 0.611 Z: 17 6.837 1.648 0.545 0.344 0.812 0.312 CB 0.979 17 residues pruned to eliminate duplicates Z: 13 8.040 1.554 0.499 0.426 0.917 0.583 CB 1.174 13 residues pruned to eliminate duplicates Z: 12 8.056 1.441 0.624 0.598 0.818 0.545 CB 1.155 Z: 25 6.725 1.583 0.579 0.297 0.750 0.417 CB 0.918 25 residues pruned to eliminate duplicates Z: 11 10.618 1.737 0.531 0.514 0.900 0.500 N 1.383 9 residues pruned to eliminate duplicates Z: 7 5.125 1.404 0.581 0.815 1.000 0.833 CB 0.717 Z: 9 8.370 1.756 0.809 0.693 0.875 0.750 CB 0.892 9 residues pruned to eliminate duplicates Z: 6 3.116 1.484 0.199 0.455 0.800 0.600 N 1.024 7 residues pruned to eliminate duplicates Z: 6 2.451 1.223 0.496 0.399 0.800 0.800 O 0.833 Z: 17 22.575 1.910 0.579 0.780 1.000 0.688 CA 1.462 17 residues pruned to eliminate duplicates Z: 13 14.022 1.653 0.717 0.849 0.917 0.833 CB 1.154 13 residues pruned to eliminate duplicates Z: 12 10.182 1.484 0.454 0.808 1.000 0.727 CB 1.088 15 residues pruned to eliminate duplicates Z: 6 11.005 1.709 0.717 0.798 1.000 0.800 N 1.292 Z: 25 12.845 1.627 0.631 0.557 0.875 0.500 CB 1.068 25 residues pruned to eliminate duplicates Z: 15 4.176 1.559 0.384 0.391 0.786 0.571 CB 0.739 15 residues pruned to eliminate duplicates Z: 7 2.328 1.417 0.159 0.202 0.833 0.333 CB 0.989 Z: 9 2.268 1.512 0.252 0.325 0.750 0.125 CB 0.685 Z: 8 2.205 1.216 0.888 0.206 0.714 0.429 N 0.720 Z: 10 7.016 1.714 0.484 0.453 0.778 0.556 CB 1.241 10 residues pruned to eliminate duplicates Z: 14 17.975 1.893 0.685 0.820 1.000 0.923 CB 1.185 14 residues pruned to eliminate duplicates Z: 8 4.371 1.465 0.837 0.257 0.857 0.429 CB 0.946 Z: 6 6.259 1.397 0.652 0.880 1.000 1.000 CB 0.879 6 residues pruned to eliminate duplicates Z: 9 4.893 1.553 0.357 0.381 1.000 0.500 CB 0.932 Z: 7 8.009 1.593 0.457 0.681 0.833 0.833 CA 1.432 7 residues pruned to eliminate duplicates Z: 7 2.370 1.283 0.725 0.083 0.833 0.667 C 0.899 Z: 7 7.415 1.355 0.700 0.796 1.000 0.500 CB 1.014 7 residues pruned to eliminate duplicates Z: 7 5.321 1.495 0.549 0.435 0.833 0.333 CA 1.204 Z: 30 14.422 1.800 0.712 0.469 0.793 0.414 CB 1.130 30 residues pruned to eliminate duplicates 6 1.504 1.262 0.328 0.289 0.800 0.800 CB 0.636 ? Z: 10 6.936 1.499 0.490 0.479 0.889 0.667 CB 1.189 10 residues pruned to eliminate duplicates Z: 17 6.275 1.574 0.494 0.299 0.812 0.438 CB 1.028 17 residues pruned to eliminate duplicates Z: 7 3.423 1.485 0.445 0.398 0.667 0.333 N 1.087 Z: 6 4.279 1.515 0.702 0.803 0.600 0.400 CB 0.949 878 residues left after pruning, divided into chains as follows: A: 81 B: 8 C: 23 D: 13 E: 16 F: 34 G: 9 H: 10 I: 17 J: 13 K: 14 L: 7 M: 6 N: 7 O: 15 P: 19 Q: 68 R: 6 S: 71 T: 8 U: 11 V: 8 W: 12 X: 43 Y: 16 Z: 42 Z: 25 Z: 25 Z: 9 Z: 15 Z: 7 Z: 15 Z: 15 Z: 17 Z: 14 Z: 55 Z: 13 Z: 9 Z: 12 Z: 7 Z: 18 Z: 16 Z: 9 Z: 11 Z: 9 CC for partial structure against native data = 32.26 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.456, Connect. = 0.663 for dens.mod. cycle 1 = 0.300, Contrast = 0.537, Connect. = 0.692 for dens.mod. cycle 2 = 0.300, Contrast = 0.634, Connect. = 0.725 for dens.mod. cycle 3 = 0.300, Contrast = 0.649, Connect. = 0.729 for dens.mod. cycle 4 = 0.300, Contrast = 0.661, Connect. = 0.732 for dens.mod. cycle 5 = 0.300, Contrast = 0.666, Connect. = 0.734 for dens.mod. cycle 6 = 0.300, Contrast = 0.670, Connect. = 0.736 for dens.mod. cycle 7 = 0.300, Contrast = 0.672, Connect. = 0.738 for dens.mod. cycle 8 = 0.300, Contrast = 0.673, Connect. = 0.739 for dens.mod. cycle 9 = 0.300, Contrast = 0.673, Connect. = 0.740 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3991 peaks > 0.5 sigma used to seed fragment search Space for about 1615 unique residues taking solvent into account 1110 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 22 27.046 2.060 0.638 0.639 1.000 0.714 CB 1.536 B: 8 7.511 1.528 0.723 0.728 1.000 0.714 CB 0.878 C: 8 12.976 1.784 0.600 0.815 0.857 0.571 CB 1.524 D: 14 30.768 2.019 1.035 0.927 1.000 0.846 CB 1.456 14 residues pruned to eliminate duplicates E: 18 18.766 1.946 0.999 0.512 0.941 0.706 CB 1.229 F: 15 20.401 1.960 0.688 0.907 1.000 0.929 CB 1.171 G: 19 8.857 1.761 0.791 0.251 0.722 0.333 CB 1.221 H: 9 9.050 1.666 0.765 0.719 0.625 0.500 CB 1.428 9 residues pruned to eliminate duplicates I: 9 8.877 1.889 0.932 0.540 0.875 0.750 CB 0.945 J: 10 16.727 1.823 0.678 0.822 1.000 0.778 CB 1.379 K: 15 23.001 2.014 0.666 0.934 0.929 0.786 CB 1.376 L: 6 16.208 1.904 0.896 0.878 1.000 0.800 CA 1.457 M: 12 11.557 1.907 0.310 0.501 1.000 0.636 CB 1.393 N: 8 4.376 1.842 0.024 0.427 0.714 0.429 CB 1.325 O: 12 17.206 1.969 0.750 0.553 1.000 0.545 CB 1.430 P: 15 18.476 1.899 0.965 0.761 0.929 0.714 CB 1.130 Q: 16 19.266 1.798 0.655 0.821 0.933 0.800 CB 1.355 R: 15 21.468 1.902 0.659 0.837 1.000 0.786 CB 1.360 S: 8 5.755 1.554 0.584 0.638 0.714 0.571 CB 1.087 T: 13 12.719 1.912 0.494 0.884 1.000 0.667 CB 0.929 13 residues pruned to eliminate duplicates U: 20 19.974 1.970 0.913 0.671 0.842 0.474 CB 1.233 20 residues pruned to eliminate duplicates V: 8 13.350 1.789 0.485 0.857 1.000 0.571 CA 1.399 8 residues pruned to eliminate duplicates W: 7 8.603 1.613 0.655 0.686 1.000 0.667 CB 1.109 8 residues pruned to eliminate duplicates X: 28 14.378 1.846 0.579 0.450 0.889 0.630 CB 1.124 Y: 11 19.008 2.013 0.660 0.860 1.000 0.900 CB 1.322 Z: 13 17.798 1.914 0.600 0.889 1.000 0.750 CB 1.208 13 residues pruned to eliminate duplicates Z: 14 20.680 1.842 0.582 0.883 1.000 1.000 CB 1.423 13 residues pruned to eliminate duplicates Z: 17 20.674 1.861 0.628 0.805 1.000 0.750 CB 1.307 15 residues pruned to eliminate duplicates Z: 14 31.212 2.039 1.328 0.911 0.923 0.846 CB 1.399 13 residues pruned to eliminate duplicates Z: 8 10.512 1.921 0.238 0.585 1.000 0.714 CA 1.540 Z: 7 7.537 1.864 0.300 0.736 1.000 1.000 CA 1.027 7 residues pruned to eliminate duplicates Z: 9 10.010 1.794 0.370 0.704 0.875 0.625 N 1.367 9 residues pruned to eliminate duplicates Z: 13 13.333 1.815 0.273 0.860 1.000 0.667 CB 1.225 13 residues pruned to eliminate duplicates Z: 15 21.073 1.926 0.443 0.814 1.000 0.857 CB 1.542 Z: 15 28.524 1.941 0.979 0.796 1.000 0.643 CA 1.531 14 residues pruned to eliminate duplicates Z: 7 12.471 1.916 0.600 0.850 1.000 1.000 CB 1.231 7 residues pruned to eliminate duplicates Z: 13 11.298 1.905 0.283 0.802 0.917 0.917 CB 1.118 Z: 16 11.918 1.734 0.208 0.754 0.933 0.600 CB 1.255 16 residues pruned to eliminate duplicates Z: 16 16.977 1.725 0.496 0.877 1.000 0.733 CB 1.233 18 residues pruned to eliminate duplicates Z: 15 19.389 1.927 0.727 0.779 0.929 0.643 CB 1.311 15 residues pruned to eliminate duplicates Z: 8 6.133 1.503 0.425 0.781 1.000 0.857 O 0.844 8 residues pruned to eliminate duplicates Z: 7 8.018 1.885 0.382 0.674 0.833 0.667 CB 1.284 7 residues pruned to eliminate duplicates Z: 13 16.821 1.981 0.330 0.901 1.000 0.917 CB 1.315 13 residues pruned to eliminate duplicates Z: 6 5.525 1.804 0.404 0.642 1.000 0.600 CB 0.854 Z: 13 7.042 1.754 0.459 0.465 0.750 0.583 CB 1.098 9 residues pruned to eliminate duplicates Z: 10 4.601 1.766 0.350 0.462 0.667 0.444 CB 1.003 8 residues pruned to eliminate duplicates Z: 15 24.229 1.997 0.662 0.915 1.000 0.929 CB 1.379 15 residues pruned to eliminate duplicates Z: 13 15.867 1.946 0.496 0.802 0.917 0.750 CB 1.318 13 residues pruned to eliminate duplicates Z: 15 17.729 1.819 0.495 0.763 0.929 0.571 CB 1.486 15 residues pruned to eliminate duplicates Z: 7 12.113 1.586 1.155 0.821 1.000 0.667 N 1.095 Z: 22 20.692 1.913 0.504 0.705 1.000 0.762 CB 1.302 10 residues pruned to eliminate duplicates Z: 7 9.090 1.872 1.107 0.575 0.833 0.667 CB 1.050 6 residues pruned to eliminate duplicates Z: 15 21.438 1.817 0.710 0.909 0.929 0.929 N 1.410 15 residues pruned to eliminate duplicates Z: 17 5.422 1.564 0.510 0.332 0.750 0.375 CB 0.920 Z: 13 24.532 2.112 0.854 0.884 1.000 0.833 CB 1.307 13 residues pruned to eliminate duplicates Z: 13 11.469 1.938 0.322 0.874 1.000 0.833 CB 0.940 13 residues pruned to eliminate duplicates Z: 13 11.073 1.871 0.424 0.548 0.833 0.667 CB 1.374 Z: 7 7.944 1.554 0.473 0.733 1.000 0.500 O 1.149 Z: 14 28.302 2.126 0.876 0.891 0.923 0.846 CB 1.533 14 residues pruned to eliminate duplicates Z: 9 13.675 1.840 0.646 0.764 1.000 0.750 CB 1.263 8 residues pruned to eliminate duplicates Z: 17 11.233 2.014 0.344 0.332 0.875 0.438 CB 1.426 4 residues pruned to eliminate duplicates Z: 36 14.400 1.827 0.577 0.382 0.829 0.457 CB 1.156 28 residues pruned to eliminate duplicates Z: 17 17.590 1.741 0.728 0.840 0.875 0.688 CB 1.247 16 residues pruned to eliminate duplicates Z: 20 8.918 1.782 0.288 0.441 0.947 0.526 CB 0.999 9 residues pruned to eliminate duplicates Z: 16 23.197 1.879 0.664 0.905 1.000 0.867 CB 1.363 16 residues pruned to eliminate duplicates Z: 7 4.012 1.703 0.325 0.492 0.833 0.667 CB 0.878 Z: 11 19.470 1.951 0.756 0.868 1.000 0.800 CB 1.315 13 residues pruned to eliminate duplicates Z: 11 4.427 1.665 0.541 0.330 0.600 0.400 CB 1.096 11 residues pruned to eliminate duplicates Z: 36 25.014 1.942 0.507 0.608 0.943 0.600 CB 1.382 10 residues pruned to eliminate duplicates Z: 8 5.041 1.665 0.347 0.514 0.857 0.857 CB 0.977 Z: 15 16.312 1.888 0.649 0.855 1.000 0.714 CB 1.034 15 residues pruned to eliminate duplicates Z: 38 21.592 1.861 0.719 0.556 0.892 0.622 CB 1.178 29 residues pruned to eliminate duplicates Z: 13 17.597 2.133 0.340 0.881 0.917 0.833 CB 1.403 13 residues pruned to eliminate duplicates Z: 12 15.737 1.840 0.298 0.842 1.000 0.909 CB 1.479 12 residues pruned to eliminate duplicates Z: 10 5.876 1.789 0.413 0.344 0.667 0.444 CA 1.377 Z: 17 19.632 1.862 0.462 0.920 1.000 0.938 CB 1.269 16 residues pruned to eliminate duplicates Z: 10 4.415 1.696 0.295 0.345 0.889 0.333 CB 0.891 10 residues pruned to eliminate duplicates Z: 15 16.848 2.030 0.593 0.432 1.000 0.500 CB 1.493 16 residues pruned to eliminate duplicates Z: 15 15.742 1.978 0.696 0.743 0.857 0.714 CB 1.177 12 residues pruned to eliminate duplicates Z: 35 15.054 1.849 0.540 0.385 0.853 0.588 CB 1.201 37 residues pruned to eliminate duplicates Z: 18 9.615 1.772 0.423 0.388 0.824 0.471 CB 1.265 5 residues pruned to eliminate duplicates Z: 13 11.251 1.651 0.567 0.855 0.833 0.583 CB 1.112 Z: 12 10.629 1.880 0.452 0.509 0.818 0.636 CB 1.422 Z: 12 11.993 1.758 0.230 0.868 0.909 0.636 CB 1.345 12 residues pruned to eliminate duplicates Z: 6 6.593 1.847 0.651 0.605 1.000 0.800 CB 0.875 6 residues pruned to eliminate duplicates Z: 8 6.149 1.726 0.489 0.868 0.857 0.571 CB 0.771 Z: 23 16.880 1.926 0.818 0.498 0.818 0.545 CB 1.259 23 residues pruned to eliminate duplicates Z: 12 8.568 1.839 0.307 0.478 0.909 0.636 CB 1.209 Z: 12 14.072 1.797 0.647 0.742 1.000 0.636 CB 1.154 12 residues pruned to eliminate duplicates Z: 13 11.835 1.644 0.403 0.869 1.000 0.750 CB 1.083 8 residues pruned to eliminate duplicates Z: 8 3.814 1.359 0.803 0.478 0.571 0.571 CB 1.053 Z: 6 4.057 1.666 0.138 0.768 0.800 0.800 CB 0.944 6 residues pruned to eliminate duplicates Z: 23 21.237 1.918 0.894 0.538 0.955 0.591 CB 1.258 23 residues pruned to eliminate duplicates Z: 15 25.660 1.996 0.727 0.895 1.000 0.857 CB 1.426 15 residues pruned to eliminate duplicates Z: 7 15.698 1.735 1.133 0.750 1.000 0.667 CA 1.385 7 residues pruned to eliminate duplicates Z: 9 8.087 1.761 0.309 0.801 0.875 0.875 CB 1.090 9 residues pruned to eliminate duplicates Z: 6 11.164 1.875 0.402 0.810 1.000 0.800 CA 1.450 6 residues pruned to eliminate duplicates Z: 10 2.041 1.432 0.240 0.442 0.778 0.556 CB 0.523 Z: 12 15.509 1.753 0.470 0.865 1.000 0.636 CB 1.329 12 residues pruned to eliminate duplicates Z: 9 8.527 1.437 0.748 0.801 0.875 0.625 CB 1.055 Z: 11 11.141 1.861 0.697 0.826 0.900 0.400 CB 0.935 11 residues pruned to eliminate duplicates Z: 20 14.198 1.914 0.642 0.403 0.947 0.632 CB 1.212 19 residues pruned to eliminate duplicates Z: 15 20.302 1.929 0.600 0.878 1.000 0.714 CB 1.276 15 residues pruned to eliminate duplicates Z: 16 24.334 1.830 0.785 0.934 1.000 0.667 CB 1.342 16 residues pruned to eliminate duplicates Z: 14 16.443 1.832 0.709 0.855 0.923 0.769 CB 1.165 14 residues pruned to eliminate duplicates Z: 7 6.929 1.851 0.721 0.572 0.833 0.667 CB 0.994 7 residues pruned to eliminate duplicates Z: 6 7.393 1.842 0.925 0.555 0.800 0.400 CB 1.104 Z: 16 13.247 1.661 0.473 0.862 0.867 0.667 CB 1.184 16 residues pruned to eliminate duplicates Z: 13 17.239 1.886 0.936 0.713 1.000 0.667 CB 1.123 13 residues pruned to eliminate duplicates Z: 7 2.498 1.851 0.362 0.398 0.833 0.500 CB 0.541 Z: 8 7.608 1.559 0.590 0.608 0.857 0.286 O 1.221 7 residues pruned to eliminate duplicates Z: 7 6.260 1.699 1.249 0.699 0.833 0.833 CB 0.669 Z: 13 12.157 1.876 0.756 0.541 0.833 0.750 CB 1.229 14 residues pruned to eliminate duplicates Z: 14 23.814 2.076 0.895 0.831 0.923 0.692 CB 1.367 14 residues pruned to eliminate duplicates Z: 20 15.644 1.951 0.802 0.551 0.895 0.737 CB 1.085 19 residues pruned to eliminate duplicates Z: 12 12.389 1.898 0.394 0.674 1.000 0.727 CB 1.202 10 residues pruned to eliminate duplicates Z: 10 5.721 1.768 0.773 0.405 0.889 0.667 CB 0.757 17 residues pruned to eliminate duplicates Z: 13 14.729 1.843 0.384 0.904 1.000 0.917 CB 1.187 Z: 31 19.868 1.844 0.580 0.596 0.900 0.633 CB 1.263 25 residues pruned to eliminate duplicates Z: 7 10.474 1.737 0.685 0.810 1.000 1.000 CA 1.115 7 residues pruned to eliminate duplicates Z: 15 18.137 1.931 0.808 0.783 0.929 0.714 CB 1.166 15 residues pruned to eliminate duplicates Z: 40 17.047 1.812 0.447 0.506 0.897 0.564 CB 1.154 33 residues pruned to eliminate duplicates Z: 13 10.183 1.816 0.361 0.413 0.917 0.500 CB 1.422 7 residues pruned to eliminate duplicates Z: 25 16.440 1.900 0.501 0.444 0.917 0.542 CB 1.361 25 residues pruned to eliminate duplicates Z: 10 5.364 1.762 0.441 0.425 0.667 0.444 CB 1.142 Z: 13 10.979 1.881 0.627 0.427 1.000 0.500 CB 1.118 13 residues pruned to eliminate duplicates Z: 13 24.592 1.957 0.933 0.905 1.000 0.917 CB 1.336 13 residues pruned to eliminate duplicates Z: 11 10.506 1.670 0.989 0.458 0.900 0.600 N 1.160 Z: 12 17.285 1.691 0.685 0.902 1.000 0.818 CB 1.305 Z: 15 10.317 1.886 0.388 0.410 0.857 0.500 CB 1.350 15 residues pruned to eliminate duplicates Z: 15 16.116 1.797 0.334 0.902 1.000 0.857 CB 1.282 15 residues pruned to eliminate duplicates Z: 14 14.406 1.690 0.575 0.836 0.923 0.769 CB 1.218 13 residues pruned to eliminate duplicates Z: 13 7.472 1.733 0.428 0.397 0.833 0.667 CB 1.166 Z: 6 3.893 1.878 0.004 0.691 1.000 0.600 CB 0.776 Z: 15 5.155 1.706 0.128 0.345 0.714 0.357 CB 1.187 7 residues pruned to eliminate duplicates Z: 6 7.087 1.814 0.680 0.606 0.800 0.400 N 1.175 6 residues pruned to eliminate duplicates Z: 17 8.682 1.696 0.373 0.397 0.812 0.500 CB 1.280 7 residues pruned to eliminate duplicates Z: 13 9.167 1.723 0.559 0.357 0.917 0.583 CB 1.255 Z: 10 11.551 1.869 0.341 0.776 0.889 0.778 CB 1.355 10 residues pruned to eliminate duplicates Z: 26 19.121 1.945 0.818 0.627 0.840 0.600 CB 1.142 26 residues pruned to eliminate duplicates Z: 13 13.343 1.709 0.364 0.808 0.917 0.833 O 1.378 13 residues pruned to eliminate duplicates Z: 14 4.830 1.633 0.383 0.254 0.923 0.385 CB 0.852 Z: 21 12.044 1.809 0.514 0.397 0.750 0.450 CB 1.462 20 residues pruned to eliminate duplicates Z: 8 13.234 2.007 0.458 0.851 1.000 1.000 CB 1.265 8 residues pruned to eliminate duplicates Z: 11 10.692 1.980 0.230 0.547 0.800 0.500 CB 1.658 11 residues pruned to eliminate duplicates Z: 7 7.956 1.585 0.396 0.722 1.000 0.833 CB 1.201 7 residues pruned to eliminate duplicates Z: 8 2.637 1.612 0.156 0.403 0.714 0.429 CB 0.829 Z: 14 12.161 1.709 0.496 0.803 0.923 0.769 CB 1.096 Z: 15 21.999 1.939 0.835 0.876 0.857 0.786 CB 1.401 15 residues pruned to eliminate duplicates Z: 15 17.204 1.897 0.467 0.890 1.000 0.786 CB 1.188 15 residues pruned to eliminate duplicates Z: 7 7.261 1.547 0.754 0.498 1.000 0.333 CB 1.095 Z: 10 9.125 1.759 0.541 0.428 1.000 0.333 CB 1.209 10 residues pruned to eliminate duplicates Z: 9 8.641 1.665 0.859 0.691 0.875 0.750 CB 0.947 Z: 16 7.919 1.699 0.638 0.480 0.733 0.667 CB 1.022 Z: 11 22.197 1.887 1.398 0.832 1.000 0.700 CB 1.164 11 residues pruned to eliminate duplicates Z: 14 18.634 1.847 0.726 0.868 1.000 0.692 CB 1.185 14 residues pruned to eliminate duplicates Z: 14 6.998 1.648 0.491 0.323 0.846 0.615 CB 1.134 Z: 15 18.462 2.108 0.553 0.429 1.000 0.714 CB 1.622 17 residues pruned to eliminate duplicates Z: 40 15.581 1.852 0.479 0.387 0.846 0.462 CB 1.213 40 residues pruned to eliminate duplicates Z: 17 9.736 1.635 0.621 0.557 0.875 0.625 CB 0.993 17 residues pruned to eliminate duplicates Z: 16 22.605 1.854 0.627 0.899 0.933 0.867 CB 1.482 16 residues pruned to eliminate duplicates Z: 7 5.670 1.646 0.486 0.315 0.833 0.667 CB 1.394 Z: 16 24.188 1.882 0.704 0.876 1.000 0.800 CB 1.415 16 residues pruned to eliminate duplicates Z: 17 24.540 1.969 0.707 0.834 0.938 0.750 CB 1.460 17 residues pruned to eliminate duplicates Z: 12 9.302 1.705 0.663 0.528 1.000 0.545 CB 0.963 9 residues pruned to eliminate duplicates Z: 13 21.019 2.068 0.573 0.855 1.000 0.833 CB 1.376 13 residues pruned to eliminate duplicates Z: 13 11.482 1.723 0.396 0.824 0.833 0.750 CB 1.249 13 residues pruned to eliminate duplicates Z: 12 16.283 1.826 0.574 0.836 1.000 0.727 CB 1.279 12 residues pruned to eliminate duplicates Z: 13 8.321 1.751 0.575 0.411 0.917 0.500 CB 1.042 15 residues pruned to eliminate duplicates Z: 46 27.472 1.873 0.799 0.537 0.933 0.578 CB 1.256 49 residues pruned to eliminate duplicates Z: 14 16.508 1.783 0.689 0.875 1.000 0.538 CB 1.105 14 residues pruned to eliminate duplicates Z: 15 9.930 1.638 0.265 0.775 0.929 0.643 CB 1.082 Z: 18 9.158 1.674 0.476 0.421 0.824 0.353 CB 1.185 18 residues pruned to eliminate duplicates Z: 14 19.304 1.937 0.535 0.858 0.923 0.923 CB 1.437 14 residues pruned to eliminate duplicates Z: 7 11.102 1.770 0.661 0.818 0.833 0.667 CA 1.403 8 residues pruned to eliminate duplicates Z: 8 5.996 1.661 0.547 0.437 1.000 0.571 CB 0.942 8 residues pruned to eliminate duplicates Z: 14 16.616 1.868 0.784 0.792 0.846 0.692 CB 1.265 14 residues pruned to eliminate duplicates Z: 12 6.254 1.687 0.203 0.587 0.909 0.545 CB 0.940 Z: 16 23.169 1.847 0.773 0.818 0.933 0.733 CB 1.485 16 residues pruned to eliminate duplicates Z: 15 7.616 1.746 0.244 0.461 0.786 0.429 CB 1.241 15 residues pruned to eliminate duplicates Z: 10 6.061 1.648 0.179 0.400 0.889 0.556 CB 1.299 10 residues pruned to eliminate duplicates Z: 8 4.798 1.682 0.405 0.354 0.714 0.571 CB 1.258 5 residues pruned to eliminate duplicates Z: 8 12.855 1.772 0.587 0.790 0.857 0.714 CA 1.562 8 residues pruned to eliminate duplicates Z: 13 11.504 1.957 0.443 0.409 0.917 0.583 CB 1.412 13 residues pruned to eliminate duplicates Z: 15 14.148 1.715 0.666 0.818 0.929 0.571 CB 1.081 15 residues pruned to eliminate duplicates Z: 20 10.118 1.781 0.483 0.466 0.684 0.421 CB 1.330 20 residues pruned to eliminate duplicates Z: 19 20.292 2.023 0.535 0.450 1.000 0.667 CB 1.621 19 residues pruned to eliminate duplicates Z: 7 5.159 1.540 -0.207 0.870 1.000 1.000 CA 1.260 7 residues pruned to eliminate duplicates Z: 12 10.630 1.913 0.315 0.502 0.909 0.636 CB 1.399 16 residues pruned to eliminate duplicates Z: 6 6.184 1.622 0.552 0.573 1.000 0.600 N 1.024 Z: 8 6.960 1.897 0.500 0.828 1.000 0.714 CB 0.696 8 residues pruned to eliminate duplicates Z: 7 4.796 1.587 0.538 0.534 0.833 0.667 N 0.931 Z: 11 5.195 1.576 0.326 0.605 0.800 0.700 CB 0.889 9 residues pruned to eliminate duplicates Z: 11 10.008 1.833 0.280 0.671 1.000 0.900 CB 1.152 11 residues pruned to eliminate duplicates Z: 18 13.126 1.903 0.365 0.491 0.882 0.588 CB 1.402 18 residues pruned to eliminate duplicates Z: 9 8.242 1.857 0.328 0.570 0.750 0.625 CB 1.473 10 residues pruned to eliminate duplicates Z: 14 10.268 1.775 0.806 0.499 0.846 0.462 CB 1.051 Z: 13 15.232 1.913 0.556 0.461 1.000 0.500 CB 1.538 12 residues pruned to eliminate duplicates Z: 9 9.669 1.794 0.414 0.873 0.875 0.500 CB 1.122 9 residues pruned to eliminate duplicates Z: 8 3.316 1.713 0.157 0.204 0.714 0.286 CB 1.257 8 residues pruned to eliminate duplicates Z: 45 27.064 1.942 0.579 0.522 0.932 0.500 CB 1.396 43 residues pruned to eliminate duplicates 6 1.041 1.894 -0.182 0.275 0.600 0.400 CB 0.646 ? Z: 12 15.181 1.751 0.503 0.886 1.000 0.909 CB 1.255 13 residues pruned to eliminate duplicates Z: 7 5.420 1.516 0.695 0.635 0.667 0.500 CA 1.139 7 residues pruned to eliminate duplicates Z: 48 23.734 1.911 0.425 0.563 0.894 0.532 CB 1.338 48 residues pruned to eliminate duplicates Z: 6 8.118 1.599 0.442 0.867 1.000 1.000 CB 1.152 6 residues pruned to eliminate duplicates Z: 11 3.257 1.613 0.190 0.399 0.700 0.400 CB 0.853 Z: 9 3.535 1.335 0.664 0.284 0.750 0.375 N 0.956 Z: 9 12.033 1.913 0.649 0.854 1.000 1.000 CB 0.996 Z: 7 8.219 1.663 0.568 0.654 1.000 0.833 CB 1.115 Z: 9 10.840 1.780 0.774 0.601 0.750 0.500 CA 1.470 7 residues pruned to eliminate duplicates Z: 11 15.496 1.997 0.737 0.821 0.900 0.700 CB 1.189 11 residues pruned to eliminate duplicates Z: 15 15.481 1.816 0.282 0.910 1.000 0.786 CB 1.260 14 residues pruned to eliminate duplicates Z: 19 12.787 1.841 0.304 0.478 1.000 0.556 CB 1.283 16 residues pruned to eliminate duplicates Z: 9 8.799 1.595 0.818 0.712 0.875 0.625 CB 1.012 Z: 32 16.378 1.830 0.409 0.520 0.871 0.548 CB 1.285 32 residues pruned to eliminate duplicates Z: 10 7.534 1.345 0.695 0.660 0.889 0.333 CB 1.068 10 residues pruned to eliminate duplicates Z: 14 5.205 1.521 0.451 0.417 0.769 0.615 CB 0.927 8 residues pruned to eliminate duplicates Z: 14 6.551 1.617 0.638 0.399 0.769 0.462 CB 0.992 Z: 30 17.366 1.818 0.352 0.640 0.966 0.759 CB 1.192 30 residues pruned to eliminate duplicates Z: 20 11.718 1.945 0.423 0.403 0.842 0.316 CB 1.277 20 residues pruned to eliminate duplicates Z: 19 13.455 1.789 0.525 0.382 0.889 0.611 CB 1.483 26 residues pruned to eliminate duplicates Z: 10 7.793 1.767 0.370 0.390 0.889 0.556 CB 1.356 11 residues pruned to eliminate duplicates Z: 9 11.458 1.820 0.814 0.810 0.750 0.625 CB 1.249 9 residues pruned to eliminate duplicates Z: 8 3.859 1.727 -0.119 0.698 0.857 0.571 CB 0.933 8 residues pruned to eliminate duplicates Z: 9 8.473 1.508 0.680 0.626 1.000 0.500 CB 1.049 Z: 8 6.781 1.736 0.708 0.344 0.714 0.714 CB 1.433 8 residues pruned to eliminate duplicates Z: 12 14.852 1.917 0.637 0.875 0.909 0.636 CB 1.141 12 residues pruned to eliminate duplicates Z: 14 14.240 1.812 0.714 0.779 0.923 0.846 CB 1.077 14 residues pruned to eliminate duplicates Z: 15 13.434 1.925 0.493 0.539 0.857 0.500 CB 1.403 24 residues pruned to eliminate duplicates Z: 6 4.943 1.291 0.620 0.481 1.000 0.600 N 1.077 Z: 14 9.386 1.752 0.422 0.570 0.923 0.615 CB 1.058 9 residues pruned to eliminate duplicates Z: 7 5.738 1.718 0.416 0.398 0.833 0.667 CB 1.286 Z: 8 7.643 1.506 0.453 0.802 0.857 0.714 CA 1.183 8 residues pruned to eliminate duplicates Z: 6 5.229 1.697 0.032 0.505 1.000 0.600 N 1.328 Z: 12 12.086 1.904 0.418 0.490 1.000 0.727 CB 1.363 12 residues pruned to eliminate duplicates Z: 6 5.312 1.616 0.896 0.611 0.600 0.400 N 1.163 Z: 10 8.427 1.723 0.634 0.541 0.889 0.778 CB 1.079 10 residues pruned to eliminate duplicates Z: 7 3.569 1.569 0.316 0.441 0.667 0.500 O 1.125 Z: 24 16.022 1.614 0.527 0.566 0.913 0.609 CB 1.392 24 residues pruned to eliminate duplicates Z: 14 12.711 1.908 0.499 0.798 0.923 0.846 CB 1.029 14 residues pruned to eliminate duplicates Z: 12 11.534 1.658 0.520 0.863 1.000 0.818 CB 1.012 12 residues pruned to eliminate duplicates Z: 17 11.975 2.001 0.349 0.434 0.812 0.688 CB 1.462 17 residues pruned to eliminate duplicates Z: 8 6.528 1.585 0.557 0.696 0.857 0.714 CB 0.975 8 residues pruned to eliminate duplicates Z: 12 18.378 1.827 0.434 0.921 1.000 0.909 CA 1.489 12 residues pruned to eliminate duplicates Z: 17 9.456 1.754 0.460 0.437 0.812 0.500 CB 1.212 17 residues pruned to eliminate duplicates Z: 16 5.843 1.677 0.581 0.369 0.800 0.467 CB 0.818 16 residues pruned to eliminate duplicates Z: 13 12.347 1.770 0.412 0.542 0.917 0.500 CB 1.494 8 residues pruned to eliminate duplicates Z: 16 20.130 1.856 0.592 0.753 0.933 0.800 CB 1.504 16 residues pruned to eliminate duplicates Z: 19 5.504 1.653 0.390 0.299 0.778 0.444 CB 0.908 19 residues pruned to eliminate duplicates Z: 12 19.418 2.012 0.957 0.881 1.000 0.909 CB 1.077 12 residues pruned to eliminate duplicates Z: 6 4.228 1.550 0.258 0.782 1.000 1.000 CB 0.756 Z: 10 10.326 1.692 0.380 0.802 0.889 0.556 N 1.274 10 residues pruned to eliminate duplicates Z: 9 3.043 1.542 0.703 0.637 0.625 0.500 CB 0.577 Z: 29 18.356 1.822 0.670 0.577 0.929 0.536 CB 1.140 29 residues pruned to eliminate duplicates Z: 40 20.786 1.874 0.526 0.560 0.846 0.667 CB 1.298 40 residues pruned to eliminate duplicates Z: 11 10.020 1.618 0.290 0.802 0.900 0.600 CB 1.296 11 residues pruned to eliminate duplicates Z: 15 7.015 1.704 0.438 0.367 0.714 0.500 CB 1.236 Z: 10 11.438 1.642 0.674 0.803 1.000 0.667 CB 1.064 Z: 6 7.195 1.809 0.458 0.703 1.000 0.400 CB 1.014 6 residues pruned to eliminate duplicates Z: 18 8.748 1.672 0.361 0.448 0.941 0.647 CB 1.045 11 residues pruned to eliminate duplicates Z: 28 11.287 1.723 0.382 0.361 0.889 0.519 CB 1.192 33 residues pruned to eliminate duplicates Z: 10 5.631 1.547 0.514 0.282 0.778 0.333 CB 1.318 Z: 7 3.630 1.620 0.221 0.702 1.000 1.000 CB 0.624 7 residues pruned to eliminate duplicates Z: 12 2.813 1.536 0.259 0.249 0.636 0.182 CB 0.920 12 residues pruned to eliminate duplicates Z: 29 19.964 1.960 0.660 0.555 0.893 0.429 CB 1.231 29 residues pruned to eliminate duplicates Z: 26 13.955 1.793 0.640 0.446 0.840 0.720 CB 1.195 26 residues pruned to eliminate duplicates Z: 7 2.359 1.404 0.328 0.264 0.667 0.500 CB 1.015 Z: 6 2.242 1.086 0.656 0.772 1.000 0.400 CB 0.438 Z: 6 4.042 1.266 0.724 0.566 1.000 0.200 O 0.777 Z: 7 9.620 1.662 0.817 0.667 1.000 0.667 CB 1.115 7 residues pruned to eliminate duplicates Z: 20 14.041 1.981 0.445 0.449 0.947 0.526 CB 1.251 20 residues pruned to eliminate duplicates Z: 8 5.014 1.867 0.319 0.509 0.857 0.714 CB 0.890 9 residues pruned to eliminate duplicates Z: 18 20.046 1.794 0.556 0.825 0.941 0.765 CB 1.397 18 residues pruned to eliminate duplicates Z: 6 6.213 1.727 0.584 0.651 1.000 0.800 CB 0.882 Z: 13 10.396 1.665 0.415 0.844 0.917 0.667 CB 1.034 13 residues pruned to eliminate duplicates Z: 6 4.424 1.693 0.317 0.658 0.800 0.600 CA 0.958 6 residues pruned to eliminate duplicates Z: 9 5.448 1.756 0.006 0.566 0.875 0.625 CB 1.169 Z: 6 3.688 1.810 0.587 0.388 0.600 0.400 N 1.078 5 residues pruned to eliminate duplicates Z: 8 3.665 1.414 0.772 0.311 0.714 0.429 CB 0.954 Z: 26 20.661 1.921 0.585 0.624 0.880 0.600 CB 1.372 26 residues pruned to eliminate duplicates Z: 16 25.487 1.903 0.667 0.904 1.000 0.933 CB 1.477 16 residues pruned to eliminate duplicates Z: 9 8.010 1.699 0.389 0.823 1.000 0.875 CB 0.907 9 residues pruned to eliminate duplicates Z: 25 17.831 1.850 0.611 0.622 0.917 0.708 CB 1.188 25 residues pruned to eliminate duplicates Z: 22 9.227 1.636 0.251 0.483 0.857 0.524 CB 1.167 7 residues pruned to eliminate duplicates Z: 30 11.226 1.545 0.780 0.450 0.862 0.552 CB 0.926 44 residues pruned to eliminate duplicates Z: 8 4.024 1.758 0.048 0.334 0.857 0.571 CB 1.154 Z: 7 13.519 1.685 1.265 0.816 1.000 0.500 CA 1.099 7 residues pruned to eliminate duplicates Z: 22 9.391 1.781 0.605 0.422 0.810 0.429 CB 0.960 24 residues pruned to eliminate duplicates Z: 13 9.914 1.809 0.374 0.498 0.917 0.750 CB 1.259 13 residues pruned to eliminate duplicates Z: 27 23.993 1.971 0.455 0.642 1.000 0.769 CB 1.437 27 residues pruned to eliminate duplicates Z: 12 6.117 1.622 0.435 0.419 0.909 0.636 CB 0.949 12 residues pruned to eliminate duplicates Z: 11 12.395 1.800 0.282 0.886 1.000 0.800 CB 1.226 11 residues pruned to eliminate duplicates Z: 7 5.352 1.509 0.181 0.458 1.000 0.667 CB 1.279 Z: 11 9.484 1.635 0.553 0.503 1.000 0.500 CB 1.178 Z: 17 12.491 1.593 0.790 0.324 0.938 0.625 CA 1.418 30 residues pruned to eliminate duplicates Z: 6 2.590 1.598 0.497 0.339 1.000 0.200 CB 0.577 Z: 28 16.405 1.815 0.595 0.497 0.815 0.593 CB 1.342 28 residues pruned to eliminate duplicates Z: 16 20.506 1.835 0.523 0.866 0.933 0.800 CB 1.487 16 residues pruned to eliminate duplicates Z: 18 24.091 1.988 0.743 0.778 0.941 0.706 CB 1.402 18 residues pruned to eliminate duplicates Z: 11 10.612 1.790 0.586 0.610 0.900 0.600 CB 1.184 8 residues pruned to eliminate duplicates Z: 11 17.242 1.810 0.674 0.931 1.000 1.000 CB 1.257 9 residues pruned to eliminate duplicates Z: 10 6.855 1.706 0.228 0.865 1.000 0.778 CB 0.799 Z: 10 5.671 1.562 1.352 0.256 0.889 0.222 CB 0.765 Z: 10 9.180 1.525 0.655 0.723 0.889 0.778 N 1.115 10 residues pruned to eliminate duplicates Z: 16 19.568 1.808 0.831 0.901 0.933 0.467 CB 1.167 17 residues pruned to eliminate duplicates Z: 13 4.761 1.870 0.102 0.290 0.667 0.417 CB 1.267 13 residues pruned to eliminate duplicates Z: 6 2.406 1.409 0.506 0.304 0.800 0.600 CB 0.788 Z: 7 4.551 1.471 0.830 0.406 0.667 0.500 CB 1.143 Z: 11 7.705 1.629 0.518 0.719 0.800 0.600 CB 1.011 Z: 12 17.501 1.682 0.787 0.883 0.909 0.727 CB 1.396 12 residues pruned to eliminate duplicates Z: 11 7.000 1.534 0.515 0.468 0.900 0.700 CB 1.093 11 residues pruned to eliminate duplicates Z: 9 8.484 1.908 0.172 0.426 1.000 0.500 CB 1.448 9 residues pruned to eliminate duplicates Z: 11 7.773 1.692 0.712 0.705 0.700 0.400 CB 1.006 6 residues pruned to eliminate duplicates Z: 11 17.432 2.010 0.716 0.693 0.900 0.900 CB 1.489 13 residues pruned to eliminate duplicates Z: 14 11.115 1.714 0.504 0.786 0.923 0.692 CB 1.008 14 residues pruned to eliminate duplicates Z: 21 5.622 1.549 0.434 0.395 0.850 0.400 CB 0.743 11 residues pruned to eliminate duplicates Z: 13 19.410 1.939 0.377 0.943 1.000 1.000 CA 1.455 14 residues pruned to eliminate duplicates Z: 15 18.597 1.819 0.600 0.858 0.929 0.714 CB 1.355 15 residues pruned to eliminate duplicates Z: 7 4.200 1.723 0.332 0.413 0.833 0.333 CB 0.982 Z: 28 18.563 1.928 0.630 0.545 0.889 0.593 CB 1.224 28 residues pruned to eliminate duplicates Z: 7 7.451 1.821 0.654 0.626 0.833 0.500 CB 1.077 7 residues pruned to eliminate duplicates Z: 10 10.782 1.719 0.305 0.701 1.000 0.667 CB 1.333 10 residues pruned to eliminate duplicates Z: 8 8.478 1.692 0.637 0.575 0.857 0.714 N 1.256 Z: 14 7.342 1.725 0.658 0.324 0.692 0.308 CB 1.247 16 residues pruned to eliminate duplicates Z: 19 12.323 1.810 0.434 0.421 0.944 0.611 CB 1.286 19 residues pruned to eliminate duplicates Z: 8 5.604 1.515 0.288 0.640 1.000 0.714 CB 0.952 Z: 11 13.234 1.596 0.762 0.861 1.000 0.700 CB 1.093 11 residues pruned to eliminate duplicates Z: 9 8.516 1.747 0.919 0.568 0.875 0.750 CB 0.961 9 residues pruned to eliminate duplicates Z: 10 9.682 1.674 0.260 0.870 0.889 0.778 CB 1.256 9 residues pruned to eliminate duplicates Z: 13 9.206 1.770 0.124 0.600 0.833 0.417 CB 1.458 13 residues pruned to eliminate duplicates Z: 16 22.373 1.812 0.637 0.891 1.000 0.733 CB 1.399 16 residues pruned to eliminate duplicates Z: 7 6.710 1.771 0.342 0.493 1.000 0.333 CB 1.161 Z: 15 5.872 1.729 0.552 0.399 0.714 0.357 CB 0.911 16 residues pruned to eliminate duplicates Z: 12 12.424 1.559 0.956 0.838 0.909 0.636 CB 1.010 Z: 12 11.598 1.697 0.742 0.762 0.909 0.545 CB 1.031 Z: 14 15.822 1.806 0.564 0.871 1.000 0.846 CB 1.133 14 residues pruned to eliminate duplicates Z: 17 20.646 1.802 0.633 0.886 1.000 0.625 CB 1.266 14 residues pruned to eliminate duplicates Z: 18 16.687 1.537 0.873 0.874 1.000 0.706 CA 1.023 18 residues pruned to eliminate duplicates Z: 17 9.946 1.746 0.543 0.404 0.812 0.625 CB 1.257 17 residues pruned to eliminate duplicates Z: 9 4.925 1.679 0.006 0.586 0.875 0.500 CB 1.086 Z: 14 6.507 1.686 0.712 0.213 0.769 0.462 CB 1.140 14 residues pruned to eliminate duplicates Z: 15 17.077 1.771 0.518 0.903 1.000 0.786 CB 1.210 14 residues pruned to eliminate duplicates Z: 9 4.799 1.493 0.451 0.429 0.875 0.625 CB 0.963 Z: 32 21.552 1.970 0.427 0.631 0.935 0.645 CB 1.302 32 residues pruned to eliminate duplicates Z: 9 2.916 1.691 0.529 0.684 0.875 0.500 CB 0.385 Z: 26 17.113 1.826 0.530 0.532 0.840 0.560 CB 1.413 26 residues pruned to eliminate duplicates Z: 55 24.786 1.851 0.648 0.488 0.926 0.574 CB 1.209 55 residues pruned to eliminate duplicates Z: 12 14.053 1.734 0.530 0.860 1.000 0.909 CB 1.174 12 residues pruned to eliminate duplicates Z: 19 14.948 1.872 0.915 0.521 1.000 0.778 CB 0.963 19 residues pruned to eliminate duplicates Z: 34 23.348 1.905 0.570 0.599 0.939 0.788 CB 1.316 40 residues pruned to eliminate duplicates Z: 16 22.831 1.870 0.817 0.855 1.000 0.533 CB 1.280 16 residues pruned to eliminate duplicates Z: 6 6.978 1.532 0.532 0.688 1.000 0.800 CB 1.120 Z: 9 4.386 1.614 0.243 0.771 1.000 0.875 CB 0.608 Z: 10 4.477 1.438 0.927 0.260 0.667 0.444 CB 1.063 Z: 35 15.994 1.900 0.352 0.495 0.794 0.529 CB 1.352 35 residues pruned to eliminate duplicates Z: 11 7.760 1.919 0.374 0.423 0.900 0.800 CB 1.121 11 residues pruned to eliminate duplicates Z: 13 7.059 1.541 0.706 0.435 0.833 0.583 CB 0.994 13 residues pruned to eliminate duplicates Z: 9 4.654 1.558 0.345 0.423 0.875 0.625 CB 0.972 Z: 8 14.882 1.923 0.860 0.671 1.000 0.714 CB 1.342 9 residues pruned to eliminate duplicates Z: 6 3.372 1.596 1.019 0.296 0.600 0.400 CA 0.979 Z: 16 9.361 1.777 0.576 0.495 0.933 0.733 CB 0.929 16 residues pruned to eliminate duplicates Z: 8 7.768 1.737 0.611 0.665 0.857 0.571 CB 1.051 8 residues pruned to eliminate duplicates Z: 18 6.504 1.574 0.312 0.477 0.824 0.588 CB 0.949 Z: 6 3.001 1.622 0.429 0.863 1.000 0.200 CB 0.425 6 residues pruned to eliminate duplicates Z: 8 2.132 1.326 -0.113 0.339 1.000 0.429 CB 0.817 Z: 7 8.281 1.578 0.683 0.566 1.000 1.000 CA 1.195 9 residues pruned to eliminate duplicates Z: 12 7.175 1.668 0.435 0.417 0.818 0.364 CB 1.204 Z: 15 14.279 1.718 0.564 0.807 0.857 0.643 CB 1.268 15 residues pruned to eliminate duplicates Z: 15 14.551 1.751 0.244 0.893 1.000 0.857 CB 1.282 14 residues pruned to eliminate duplicates Z: 17 7.532 1.777 0.551 0.360 0.812 0.438 CB 0.978 17 residues pruned to eliminate duplicates Z: 9 7.342 1.327 0.322 0.809 1.000 0.875 CB 1.130 8 residues pruned to eliminate duplicates Z: 15 6.580 1.700 0.426 0.392 0.643 0.357 CB 1.265 15 residues pruned to eliminate duplicates Z: 21 8.572 1.668 0.211 0.408 0.950 0.450 CB 1.099 15 residues pruned to eliminate duplicates Z: 10 12.195 1.664 0.569 0.757 1.000 0.556 CB 1.238 9 residues pruned to eliminate duplicates Z: 14 23.350 1.913 0.732 0.804 1.000 0.846 CB 1.499 14 residues pruned to eliminate duplicates Z: 6 7.046 1.685 0.696 0.662 1.000 1.000 CB 0.949 Z: 6 2.123 1.479 0.585 0.381 0.800 0.200 CB 0.575 6 residues pruned to eliminate duplicates Z: 13 13.122 1.660 1.058 0.850 0.833 0.583 CB 0.986 13 residues pruned to eliminate duplicates Z: 11 18.235 1.913 0.549 0.880 1.000 0.900 CB 1.411 11 residues pruned to eliminate duplicates Z: 13 5.955 1.376 0.356 0.646 0.750 0.417 O 1.071 Z: 12 10.131 1.877 0.394 0.436 1.000 0.545 CB 1.247 12 residues pruned to eliminate duplicates Z: 12 21.486 1.793 0.878 0.871 1.000 0.818 CB 1.403 12 residues pruned to eliminate duplicates Z: 9 4.933 1.631 0.344 0.378 1.000 0.500 CB 0.906 9 residues pruned to eliminate duplicates Z: 9 6.750 1.427 0.452 0.837 0.875 0.750 CB 0.985 9 residues pruned to eliminate duplicates Z: 8 3.031 1.383 0.707 0.260 0.714 0.571 N 0.894 Z: 6 3.144 1.693 0.263 0.716 0.600 0.400 CB 0.901 Z: 16 11.208 1.854 0.227 0.801 0.933 0.800 CB 1.047 11 residues pruned to eliminate duplicates Z: 17 8.272 1.922 0.336 0.311 0.750 0.438 CB 1.325 17 residues pruned to eliminate duplicates Z: 6 3.064 1.841 0.180 0.278 0.800 0.400 CB 1.013 6 residues pruned to eliminate duplicates Z: 12 21.583 1.723 0.948 0.858 1.000 0.545 CA 1.427 14 residues pruned to eliminate duplicates Z: 21 16.060 1.915 0.407 0.674 0.850 0.600 CB 1.335 21 residues pruned to eliminate duplicates Z: 18 8.255 1.785 0.493 0.308 0.765 0.529 CB 1.216 18 residues pruned to eliminate duplicates Z: 14 14.815 1.696 0.723 0.881 0.923 0.923 CB 1.103 14 residues pruned to eliminate duplicates Z: 10 16.028 1.743 0.748 0.900 1.000 0.778 CB 1.252 10 residues pruned to eliminate duplicates Z: 7 4.037 1.452 0.698 0.537 0.667 0.500 C 0.967 Z: 14 18.507 1.761 0.688 0.894 0.923 0.769 CB 1.342 14 residues pruned to eliminate duplicates Z: 8 3.602 1.628 0.323 0.441 0.857 0.714 CB 0.783 8 residues pruned to eliminate duplicates Z: 19 19.561 1.877 1.043 0.582 0.944 0.833 CB 1.177 19 residues pruned to eliminate duplicates Z: 13 4.485 1.676 0.401 0.631 1.000 0.667 CB 0.487 6 residues pruned to eliminate duplicates Z: 21 9.923 1.791 0.363 0.404 0.750 0.450 CB 1.340 21 residues pruned to eliminate duplicates Z: 22 18.265 1.899 0.440 0.663 0.952 0.619 CB 1.316 22 residues pruned to eliminate duplicates Z: 9 8.982 1.595 0.427 0.613 1.000 0.750 CB 1.253 Z: 16 11.989 1.706 0.555 0.711 0.933 0.400 CB 1.032 16 residues pruned to eliminate duplicates Z: 7 2.413 1.287 0.165 0.430 0.833 0.333 CB 0.848 Z: 8 7.806 1.591 0.415 0.551 1.000 0.429 CB 1.248 9 residues pruned to eliminate duplicates Z: 10 4.411 1.435 0.542 0.347 0.778 0.444 CB 1.009 Z: 8 4.130 1.450 0.204 0.452 1.000 0.714 CB 0.940 Z: 6 4.079 1.643 0.642 0.494 1.000 0.600 N 0.681 7 residues pruned to eliminate duplicates Z: 15 15.661 1.641 0.459 0.868 1.000 0.857 CB 1.277 15 residues pruned to eliminate duplicates Z: 6 3.534 1.253 0.681 0.352 1.000 0.400 N 0.880 Z: 12 13.047 1.903 0.295 0.869 1.000 0.909 CB 1.166 12 residues pruned to eliminate duplicates Z: 21 13.714 1.749 0.550 0.569 0.750 0.550 CB 1.411 21 residues pruned to eliminate duplicates Z: 11 9.834 1.642 0.800 0.742 0.700 0.700 CB 1.209 11 residues pruned to eliminate duplicates Z: 13 6.783 1.712 0.077 0.728 0.917 0.417 CB 0.944 13 residues pruned to eliminate duplicates Z: 14 16.610 1.849 0.852 0.815 1.000 0.846 CB 1.023 14 residues pruned to eliminate duplicates Z: 7 12.839 1.687 1.072 0.650 1.000 0.833 CB 1.304 Z: 6 3.674 1.646 0.558 0.853 1.000 0.600 CB 0.473 Z: 8 5.540 1.475 0.590 0.840 0.857 0.714 CB 0.777 Z: 11 2.923 1.535 0.170 0.315 0.800 0.500 CB 0.790 11 residues pruned to eliminate duplicates Z: 13 10.235 1.828 0.847 0.403 0.917 0.583 CB 1.057 13 residues pruned to eliminate duplicates Z: 18 23.085 1.930 0.875 0.730 0.941 0.471 CB 1.337 18 residues pruned to eliminate duplicates Z: 8 7.650 1.514 0.344 0.733 1.000 1.000 CB 1.153 8 residues pruned to eliminate duplicates Z: 11 9.177 1.641 0.668 0.857 0.900 0.400 CB 0.868 11 residues pruned to eliminate duplicates Z: 26 21.302 1.899 0.674 0.653 0.920 0.520 CB 1.264 26 residues pruned to eliminate duplicates Z: 19 18.280 1.878 0.565 0.542 1.000 0.667 CB 1.406 19 residues pruned to eliminate duplicates Z: 18 4.869 1.442 0.463 0.367 0.824 0.353 CB 0.784 18 residues pruned to eliminate duplicates Z: 35 25.363 1.887 0.644 0.646 0.971 0.735 CB 1.261 35 residues pruned to eliminate duplicates Z: 16 8.707 1.699 0.412 0.458 0.933 0.600 CB 1.048 16 residues pruned to eliminate duplicates Z: 8 3.750 1.574 0.861 0.532 0.857 0.571 CB 0.547 6 residues pruned to eliminate duplicates Z: 12 14.320 1.738 0.711 0.855 0.909 0.727 CB 1.178 12 residues pruned to eliminate duplicates Z: 7 6.428 1.741 0.416 0.594 1.000 0.667 CB 0.973 7 residues pruned to eliminate duplicates Z: 14 3.655 1.384 0.320 0.191 0.769 0.385 CB 1.044 Z: 8 5.655 1.511 0.393 0.827 0.714 0.429 CB 1.072 Z: 48 22.590 1.858 0.524 0.571 0.915 0.638 CB 1.188 48 residues pruned to eliminate duplicates Z: 14 3.503 1.510 0.325 0.292 0.769 0.462 CB 0.797 7 residues pruned to eliminate duplicates Z: 6 4.980 1.483 0.698 0.570 1.000 0.600 CB 0.827 Z: 10 7.438 1.846 0.551 0.644 0.778 0.778 CB 0.973 10 residues pruned to eliminate duplicates Z: 10 8.798 1.764 0.373 0.399 1.000 0.556 CB 1.347 10 residues pruned to eliminate duplicates Z: 26 15.031 1.846 0.796 0.439 0.840 0.560 CB 1.149 23 residues pruned to eliminate duplicates Z: 6 4.392 1.451 0.355 0.715 0.800 0.600 CB 1.028 Z: 10 5.180 1.639 0.810 0.425 0.667 0.556 CB 0.944 Z: 6 5.052 1.280 0.398 0.801 1.000 0.800 CB 0.971 Z: 13 7.918 1.669 0.652 0.359 0.833 0.583 CB 1.158 13 residues pruned to eliminate duplicates Z: 9 7.175 1.991 0.186 0.467 0.750 0.625 CB 1.481 9 residues pruned to eliminate duplicates Z: 9 12.226 1.748 0.681 0.832 1.000 0.875 CB 1.104 9 residues pruned to eliminate duplicates Z: 9 2.462 1.154 0.391 0.210 0.875 0.500 CB 0.874 Z: 9 5.702 1.733 0.203 0.409 1.000 0.750 CB 1.064 Z: 10 12.754 1.891 0.391 0.637 1.000 0.778 CA 1.422 10 residues pruned to eliminate duplicates Z: 7 5.062 1.498 0.743 0.500 0.667 0.500 CA 1.188 Z: 13 11.407 1.913 0.129 0.784 1.000 0.750 CB 1.187 13 residues pruned to eliminate duplicates Z: 9 12.296 1.859 0.298 0.856 1.000 1.000 CB 1.328 9 residues pruned to eliminate duplicates Z: 8 2.792 1.489 0.626 0.245 0.714 0.429 N 0.819 Z: 6 4.787 1.683 0.076 0.673 1.000 0.800 CB 1.008 6 residues pruned to eliminate duplicates Z: 8 5.416 1.599 0.214 0.474 0.857 0.571 O 1.263 8 residues pruned to eliminate duplicates Z: 6 2.899 1.677 0.362 0.556 1.000 0.400 CB 0.538 Z: 10 3.453 1.488 0.257 0.264 0.667 0.444 O 1.208 Z: 13 6.473 1.587 0.487 0.404 0.750 0.583 CB 1.168 11 residues pruned to eliminate duplicates Z: 6 11.143 1.815 0.900 0.760 1.000 0.800 CB 1.147 Z: 13 7.962 1.500 0.487 0.660 1.000 0.667 CB 0.888 Z: 11 13.772 1.920 0.447 0.903 1.000 0.800 CB 1.117 11 residues pruned to eliminate duplicates Z: 6 3.621 1.652 0.448 0.656 0.800 0.600 CB 0.732 7 residues pruned to eliminate duplicates Z: 15 12.598 1.835 0.762 0.823 1.000 0.643 CB 0.787 15 residues pruned to eliminate duplicates Z: 7 2.985 1.378 0.116 0.502 0.833 0.333 CB 0.949 Z: 7 6.327 1.797 1.130 0.536 0.667 0.500 CB 0.978 Z: 43 20.303 1.895 0.400 0.441 0.881 0.548 CB 1.425 41 residues pruned to eliminate duplicates Z: 7 2.570 1.495 0.542 0.655 0.833 0.667 CB 0.473 Z: 14 15.435 1.822 0.414 0.844 1.000 0.615 CB 1.236 14 residues pruned to eliminate duplicates 6 1.928 1.414 0.783 0.356 0.400 0.400 CB 0.999 ? Z: 8 6.466 1.767 0.269 0.851 1.000 0.714 CB 0.807 8 residues pruned to eliminate duplicates Z: 9 2.420 1.608 0.441 0.864 0.875 0.750 CB 0.310 Z: 9 4.601 1.576 0.761 0.343 0.750 0.375 CB 0.927 9 residues pruned to eliminate duplicates Z: 10 13.560 1.573 0.657 0.765 1.000 0.778 O 1.371 12 residues pruned to eliminate duplicates Z: 19 14.735 1.903 0.542 0.607 0.944 0.500 CB 1.131 19 residues pruned to eliminate duplicates Z: 7 3.789 1.506 0.739 0.529 0.833 0.500 CB 0.689 6 1.505 1.500 -0.143 0.475 0.600 0.600 CB 0.895 ? Z: 6 5.652 1.411 0.740 0.734 0.800 0.600 CB 1.043 6 residues pruned to eliminate duplicates Z: 10 2.818 1.435 0.200 0.159 0.667 0.333 N 1.243 Z: 13 17.571 1.741 0.741 0.887 1.000 0.833 CB 1.207 13 residues pruned to eliminate duplicates Z: 16 18.642 1.985 0.590 0.743 0.933 0.467 CB 1.315 16 residues pruned to eliminate duplicates Z: 12 7.097 1.537 0.782 0.728 0.818 0.545 CB 0.777 33 residues pruned to eliminate duplicates Z: 13 8.176 1.778 -0.041 0.927 1.000 1.000 CB 0.970 13 residues pruned to eliminate duplicates Z: 17 10.417 1.828 0.574 0.390 0.812 0.500 CB 1.251 17 residues pruned to eliminate duplicates Z: 15 14.454 1.494 0.910 0.764 0.929 0.500 CB 1.153 12 residues pruned to eliminate duplicates Z: 11 11.741 1.823 1.028 0.406 1.000 0.700 CB 1.109 Z: 10 8.517 1.765 0.507 0.478 0.889 0.556 CA 1.227 16 residues pruned to eliminate duplicates Z: 14 11.326 1.523 0.683 0.804 1.000 0.769 CB 0.940 13 residues pruned to eliminate duplicates Z: 13 16.013 1.669 0.619 0.893 1.000 0.917 O 1.229 13 residues pruned to eliminate duplicates Z: 26 20.187 1.908 0.478 0.664 0.880 0.680 CB 1.398 26 residues pruned to eliminate duplicates Z: 9 5.140 1.928 -0.071 0.733 1.000 1.000 CB 0.822 9 residues pruned to eliminate duplicates Z: 6 3.969 1.542 0.085 0.789 0.800 0.800 O 1.029 6 1.331 1.595 -0.197 0.725 0.800 0.600 CB 0.474 ? 6 1.656 1.259 0.175 0.287 0.600 0.600 O 1.061 ? Z: 7 10.092 1.722 0.556 0.840 0.833 0.667 CA 1.377 7 residues pruned to eliminate duplicates Z: 7 2.168 1.375 0.668 0.247 0.667 0.333 CB 0.775 Z: 15 3.276 1.462 0.227 0.185 0.714 0.429 CB 0.997 Z: 13 12.354 1.800 0.088 0.925 1.000 1.000 CB 1.278 13 residues pruned to eliminate duplicates Z: 11 6.343 1.697 0.329 0.505 0.800 0.400 CB 1.106 11 residues pruned to eliminate duplicates Z: 9 4.344 1.454 0.229 0.591 0.750 0.250 CB 1.050 Z: 9 11.372 1.505 1.079 0.852 1.000 0.875 CB 0.950 8 residues pruned to eliminate duplicates Z: 9 3.779 1.459 0.247 0.620 1.000 0.250 CB 0.655 Z: 13 3.327 1.533 0.344 0.275 0.750 0.500 CB 0.802 Z: 6 7.193 1.629 0.514 0.729 1.000 1.000 CB 1.061 7 residues pruned to eliminate duplicates Z: 14 7.955 1.724 0.236 0.443 0.923 0.538 CB 1.190 14 residues pruned to eliminate duplicates Z: 7 2.772 1.469 0.176 0.447 0.833 0.333 CB 0.830 Z: 8 6.559 1.591 0.426 0.537 0.857 0.714 CB 1.229 5 residues pruned to eliminate duplicates Z: 10 3.115 1.490 0.362 0.328 0.667 0.333 N 0.926 Z: 6 2.238 1.381 0.432 0.522 0.800 0.400 CB 0.619 Z: 14 13.557 1.817 0.457 0.779 0.846 0.538 CB 1.312 14 residues pruned to eliminate duplicates Z: 33 18.774 1.833 0.619 0.527 0.969 0.562 CB 1.125 29 residues pruned to eliminate duplicates Z: 8 4.081 1.474 0.584 0.554 0.714 0.571 CB 0.878 Z: 6 3.899 1.527 0.173 0.777 0.800 0.800 O 0.953 Z: 13 6.071 1.801 0.098 0.482 0.917 0.583 CB 0.985 13 residues pruned to eliminate duplicates Z: 6 4.113 1.637 0.633 0.693 0.600 0.400 CB 0.961 6 residues pruned to eliminate duplicates Z: 7 3.643 1.489 0.485 0.407 0.833 0.667 CB 0.890 13 residues pruned to eliminate duplicates Z: 6 7.502 1.876 0.429 0.862 1.000 1.000 CB 0.919 6 residues pruned to eliminate duplicates Z: 8 2.601 1.524 0.398 0.211 0.571 0.571 CB 1.136 Z: 10 3.417 1.473 0.384 0.253 0.667 0.444 N 1.113 Z: 9 2.278 1.369 0.189 0.395 0.750 0.500 CB 0.737 Z: 6 2.569 1.461 -0.078 0.627 1.000 0.600 CB 0.757 5 residues pruned to eliminate duplicates Z: 17 16.686 1.703 0.882 0.730 0.938 0.562 CB 1.129 17 residues pruned to eliminate duplicates Z: 6 2.725 1.476 0.313 0.541 0.600 0.600 CB 1.007 Z: 45 26.469 1.896 0.617 0.573 0.909 0.750 CB 1.335 45 residues pruned to eliminate duplicates Z: 12 9.852 1.925 0.502 0.444 0.909 0.727 CB 1.198 11 residues pruned to eliminate duplicates Z: 43 16.327 1.732 0.423 0.464 0.929 0.548 CB 1.142 43 residues pruned to eliminate duplicates Z: 9 2.669 1.268 0.757 0.283 0.750 0.500 N 0.721 Z: 8 2.887 1.339 0.828 0.181 0.571 0.286 N 1.145 Z: 14 15.387 1.687 0.590 0.907 1.000 0.923 CB 1.131 14 residues pruned to eliminate duplicates Z: 19 12.666 1.758 0.607 0.529 0.833 0.667 CB 1.233 19 residues pruned to eliminate duplicates Z: 8 3.071 1.488 0.564 0.327 0.714 0.429 CB 0.844 Z: 13 11.286 1.603 0.188 0.879 1.000 0.917 CB 1.240 13 residues pruned to eliminate duplicates Z: 8 6.039 1.632 0.142 0.752 1.000 1.000 CB 0.979 Z: 6 2.851 1.538 0.362 0.365 0.800 0.600 CB 0.880 Z: 12 3.403 1.269 0.412 0.227 0.818 0.273 CB 0.963 Z: 9 3.542 1.291 0.573 0.187 0.750 0.250 C 1.197 Z: 6 2.761 1.403 -0.086 0.417 1.000 0.400 CB 1.049 Z: 16 10.110 1.735 0.300 0.569 0.933 0.733 CB 1.159 16 residues pruned to eliminate duplicates Z: 10 6.702 1.642 0.477 0.455 0.778 0.556 CB 1.240 Z: 7 5.223 1.676 0.327 0.521 0.833 0.500 CB 1.127 Z: 7 3.229 1.563 0.430 0.421 0.833 0.667 CB 0.769 6 1.077 1.510 -0.094 0.800 0.800 0.600 CB 0.339 ? Z: 11 3.140 1.277 0.686 0.321 0.600 0.500 CB 0.937 Z: 9 5.564 1.567 0.563 0.400 0.875 0.500 CB 1.019 9 residues pruned to eliminate duplicates Z: 22 8.646 1.677 0.263 0.398 0.905 0.476 CB 1.096 22 residues pruned to eliminate duplicates Z: 6 2.645 1.521 -0.045 0.457 0.800 0.800 CB 1.064 6 1.695 1.577 0.271 0.807 0.800 0.800 CB 0.362 ? Z: 6 4.374 1.434 0.170 0.731 1.000 0.800 CB 0.947 6 residues pruned to eliminate duplicates Z: 12 10.923 1.578 0.621 0.775 0.909 0.636 O 1.111 12 residues pruned to eliminate duplicates Z: 6 5.010 1.737 0.255 0.850 1.000 1.000 CB 0.761 Z: 16 9.472 1.663 0.585 0.368 0.933 0.600 CB 1.146 13 residues pruned to eliminate duplicates Z: 7 2.815 1.439 0.517 0.270 0.833 0.500 CB 0.821 Z: 36 17.530 1.868 0.325 0.496 0.886 0.514 CB 1.357 36 residues pruned to eliminate duplicates 7 1.678 1.277 0.755 0.357 0.500 0.333 CB 0.713 ? 7 1.306 1.237 0.533 0.203 1.000 0.500 N 0.400 ? Z: 13 16.152 1.851 0.714 0.892 1.000 0.833 CB 1.056 13 residues pruned to eliminate duplicates Z: 12 4.983 1.612 0.088 0.438 0.818 0.545 N 1.116 12 residues pruned to eliminate duplicates Z: 15 10.601 1.536 0.820 0.708 0.857 0.571 CB 0.980 15 residues pruned to eliminate duplicates Z: 6 3.069 1.563 0.576 0.817 1.000 1.000 CB 0.423 Z: 13 13.358 1.644 0.582 0.846 1.000 0.583 CB 1.101 13 residues pruned to eliminate duplicates Z: 37 14.884 1.793 0.368 0.443 0.889 0.611 CB 1.207 37 residues pruned to eliminate duplicates Z: 7 4.101 1.449 0.877 0.363 0.667 0.667 CB 1.070 Z: 35 19.597 1.915 0.451 0.498 0.912 0.647 CB 1.329 35 residues pruned to eliminate duplicates Z: 7 2.615 1.345 0.123 0.460 0.833 0.500 N 0.884 Z: 16 8.188 1.782 0.196 0.456 0.867 0.800 CB 1.197 16 residues pruned to eliminate duplicates Z: 8 12.948 1.870 0.712 0.701 0.857 0.571 CB 1.485 8 residues pruned to eliminate duplicates Z: 13 3.966 1.522 0.518 0.291 0.750 0.417 CB 0.835 Z: 9 3.346 1.489 0.555 0.318 0.750 0.625 CB 0.833 Z: 10 9.592 1.591 0.744 0.847 0.889 0.444 CB 0.963 11 residues pruned to eliminate duplicates Z: 14 18.791 1.844 0.559 0.882 1.000 0.692 CB 1.312 14 residues pruned to eliminate duplicates Z: 8 5.413 1.344 1.044 0.333 1.000 0.571 CB 0.894 Z: 18 5.055 1.530 0.568 0.324 0.647 0.235 CB 0.959 18 residues pruned to eliminate duplicates Z: 9 7.063 1.825 -0.175 0.772 1.000 0.875 CB 1.304 Z: 7 2.559 1.437 0.378 0.247 0.833 0.500 N 0.847 Z: 28 11.566 1.665 0.676 0.345 0.778 0.556 CB 1.214 28 residues pruned to eliminate duplicates Z: 7 6.549 1.669 0.499 0.542 0.833 0.667 CB 1.231 7 residues pruned to eliminate duplicates Z: 13 18.814 1.644 0.772 0.874 1.000 1.000 CB 1.357 14 residues pruned to eliminate duplicates Z: 13 12.931 1.845 0.612 0.545 0.917 0.750 CA 1.310 13 residues pruned to eliminate duplicates Z: 8 9.116 1.785 0.284 0.655 0.857 0.857 CB 1.519 Z: 8 3.016 1.721 0.159 0.488 0.714 0.429 CB 0.810 8 residues pruned to eliminate duplicates Z: 8 2.346 1.387 0.120 0.433 0.714 0.286 CB 0.856 Z: 20 12.061 1.695 0.709 0.452 0.895 0.684 CB 1.122 15 residues pruned to eliminate duplicates Z: 6 3.255 1.763 -0.037 0.877 1.000 1.000 CB 0.623 Z: 7 5.360 1.531 0.265 0.797 1.000 0.667 CB 0.871 7 residues pruned to eliminate duplicates Z: 8 4.150 1.567 0.024 0.543 0.857 0.714 CB 1.094 6 residues pruned to eliminate duplicates Z: 8 2.164 1.522 0.183 0.405 0.571 0.286 CB 0.879 6 1.916 1.178 0.410 0.729 0.600 0.400 N 0.700 ? Z: 14 10.517 1.826 0.597 0.563 0.923 0.615 CB 1.020 14 residues pruned to eliminate duplicates Z: 11 4.004 1.541 0.326 0.301 0.900 0.500 CB 0.859 11 residues pruned to eliminate duplicates 6 1.770 1.301 0.647 0.319 0.600 0.400 CB 0.752 ? Z: 15 7.978 1.783 0.318 0.397 0.786 0.571 CB 1.288 15 residues pruned to eliminate duplicates Z: 8 2.316 1.311 0.091 0.513 0.714 0.429 CB 0.846 8 residues pruned to eliminate duplicates Z: 6 6.529 1.569 0.441 0.715 1.000 0.800 CB 1.062 6 residues pruned to eliminate duplicates Z: 25 13.681 1.797 0.490 0.448 0.917 0.458 CB 1.199 25 residues pruned to eliminate duplicates Z: 14 6.654 1.759 0.385 0.493 0.846 0.615 CB 0.902 14 residues pruned to eliminate duplicates Z: 9 9.306 1.689 0.689 0.698 0.875 0.625 CB 1.101 11 residues pruned to eliminate duplicates Z: 6 3.739 1.342 0.697 0.390 1.000 0.600 N 0.825 Z: 7 3.145 1.505 0.321 0.295 0.833 0.667 CB 0.975 Z: 26 15.200 1.805 0.350 0.504 0.920 0.480 CB 1.351 26 residues pruned to eliminate duplicates Z: 8 4.662 1.430 0.378 0.553 1.000 0.429 CB 0.849 Z: 10 2.252 1.385 0.487 0.056 0.667 0.444 CB 0.984 Z: 7 5.654 1.652 0.648 0.518 0.833 0.667 CB 1.000 7 residues pruned to eliminate duplicates Z: 10 5.618 1.416 0.654 0.406 0.778 0.444 CB 1.135 6 residues pruned to eliminate duplicates Z: 20 14.474 1.781 0.365 0.647 0.947 0.632 CB 1.258 26 residues pruned to eliminate duplicates Z: 6 5.341 1.609 0.149 0.666 1.000 0.600 CB 1.108 Z: 28 22.504 1.874 0.769 0.574 0.889 0.556 CA 1.368 28 residues pruned to eliminate duplicates Z: 8 2.124 1.375 0.164 0.201 0.714 0.286 CA 1.002 Using tripeptides from previous cycle as seeds Z: 31 26.102 1.889 0.688 0.590 0.967 0.667 CB 1.419 35 residues pruned to eliminate duplicates Z: 18 20.039 1.917 0.475 0.745 1.000 0.765 CA 1.381 18 residues pruned to eliminate duplicates Z: 24 23.534 2.041 0.559 0.566 0.957 0.652 CB 1.512 24 residues pruned to eliminate duplicates Z: 25 20.156 2.015 0.586 0.513 0.917 0.750 CB 1.386 25 residues pruned to eliminate duplicates Z: 25 23.156 1.975 0.842 0.547 0.917 0.667 CB 1.354 25 residues pruned to eliminate duplicates Z: 25 22.534 1.999 0.841 0.520 0.875 0.625 CB 1.400 25 residues pruned to eliminate duplicates Z: 26 26.017 2.030 0.729 0.562 0.960 0.480 CB 1.454 26 residues pruned to eliminate duplicates Z: 49 22.683 1.916 0.660 0.443 0.833 0.625 CB 1.309 49 residues pruned to eliminate duplicates Z: 23 29.407 2.034 0.885 0.554 1.000 0.682 CB 1.551 23 residues pruned to eliminate duplicates Z: 24 25.833 2.055 0.884 0.529 0.913 0.652 CB 1.481 24 residues pruned to eliminate duplicates Z: 25 24.815 2.004 0.669 0.573 1.000 0.583 CB 1.412 25 residues pruned to eliminate duplicates Z: 24 23.179 2.018 0.693 0.551 0.913 0.522 CB 1.474 24 residues pruned to eliminate duplicates Z: 25 26.143 2.017 0.658 0.578 1.000 0.500 CB 1.480 25 residues pruned to eliminate duplicates Z: 25 17.032 1.967 0.492 0.491 0.875 0.542 CB 1.366 25 residues pruned to eliminate duplicates Z: 18 16.037 2.010 0.585 0.636 0.824 0.706 CB 1.304 18 residues pruned to eliminate duplicates Z: 24 26.634 2.021 0.846 0.603 0.913 0.652 CB 1.478 24 residues pruned to eliminate duplicates Z: 25 26.165 2.030 0.696 0.586 0.958 0.625 CB 1.490 25 residues pruned to eliminate duplicates Z: 24 24.501 2.064 0.635 0.594 0.957 0.609 CB 1.447 24 residues pruned to eliminate duplicates Z: 25 24.866 2.015 0.884 0.546 1.000 0.500 CB 1.278 25 residues pruned to eliminate duplicates Z: 11 13.133 2.000 0.658 0.342 0.900 0.300 CB 1.653 11 residues pruned to eliminate duplicates Z: 31 20.812 1.855 0.825 0.482 0.967 0.500 CB 1.182 31 residues pruned to eliminate duplicates Z: 25 18.254 1.935 0.996 0.420 0.792 0.458 CB 1.325 25 residues pruned to eliminate duplicates Z: 22 26.349 2.031 1.058 0.572 0.905 0.476 CB 1.418 22 residues pruned to eliminate duplicates Z: 43 28.720 2.032 0.581 0.464 0.952 0.667 CB 1.503 43 residues pruned to eliminate duplicates Z: 11 11.050 1.820 0.596 0.532 0.900 0.400 CB 1.296 11 residues pruned to eliminate duplicates Z: 11 7.612 1.914 0.333 0.340 0.800 0.500 CB 1.404 11 residues pruned to eliminate duplicates Z: 11 6.926 1.723 0.514 0.317 0.700 0.400 CA 1.468 11 residues pruned to eliminate duplicates Z: 13 6.573 1.739 0.287 0.315 0.833 0.333 N 1.248 13 residues pruned to eliminate duplicates Z: 8 12.250 1.811 0.943 0.534 1.000 0.857 CA 1.272 8 residues pruned to eliminate duplicates Z: 13 9.056 1.829 0.567 0.406 0.833 0.500 CB 1.207 13 residues pruned to eliminate duplicates Z: 38 16.011 1.917 0.599 0.354 0.811 0.378 CB 1.240 38 residues pruned to eliminate duplicates Z: 22 11.358 1.889 0.468 0.306 0.810 0.333 CB 1.370 22 residues pruned to eliminate duplicates Z: 48 24.435 1.957 0.697 0.460 0.872 0.447 CB 1.281 48 residues pruned to eliminate duplicates Z: 28 20.691 1.977 0.575 0.464 0.926 0.556 CB 1.433 28 residues pruned to eliminate duplicates Z: 43 18.094 1.814 0.424 0.392 0.881 0.476 CB 1.377 43 residues pruned to eliminate duplicates Z: 31 13.367 1.881 0.354 0.424 0.833 0.400 CB 1.245 31 residues pruned to eliminate duplicates Z: 21 14.814 2.014 0.435 0.412 0.950 0.400 CB 1.322 21 residues pruned to eliminate duplicates Z: 24 20.663 1.996 0.687 0.529 0.870 0.478 CB 1.431 24 residues pruned to eliminate duplicates Z: 17 13.716 2.060 0.469 0.437 0.875 0.562 CB 1.382 17 residues pruned to eliminate duplicates Z: 26 18.643 1.977 0.536 0.520 0.840 0.560 CB 1.433 26 residues pruned to eliminate duplicates Z: 28 21.214 2.014 0.595 0.482 0.963 0.667 CB 1.344 28 residues pruned to eliminate duplicates Z: 30 19.835 1.908 0.643 0.500 0.931 0.552 CB 1.263 30 residues pruned to eliminate duplicates Z: 50 18.174 1.850 0.517 0.392 0.857 0.571 CB 1.211 50 residues pruned to eliminate duplicates Z: 20 13.207 1.920 0.602 0.366 0.842 0.632 CB 1.352 20 residues pruned to eliminate duplicates Z: 51 22.979 1.922 0.433 0.468 0.900 0.560 CB 1.354 51 residues pruned to eliminate duplicates Z: 31 17.639 1.924 0.448 0.367 0.900 0.600 CB 1.481 31 residues pruned to eliminate duplicates Z: 16 15.084 2.032 0.316 0.454 1.000 0.533 CB 1.527 16 residues pruned to eliminate duplicates Z: 23 14.793 1.971 0.445 0.421 0.818 0.591 CB 1.469 23 residues pruned to eliminate duplicates Z: 23 15.696 1.931 0.546 0.395 0.909 0.636 CB 1.378 23 residues pruned to eliminate duplicates Z: 39 20.633 1.906 0.435 0.498 0.895 0.658 CB 1.370 39 residues pruned to eliminate duplicates Z: 45 17.647 1.857 0.558 0.352 0.795 0.432 CB 1.358 45 residues pruned to eliminate duplicates Z: 8 9.435 1.869 0.435 0.546 0.857 0.429 CA 1.483 8 residues pruned to eliminate duplicates Z: 22 15.064 1.971 0.361 0.446 0.905 0.571 CB 1.432 22 residues pruned to eliminate duplicates Z: 11 9.856 1.810 0.543 0.550 0.900 0.600 CB 1.180 11 residues pruned to eliminate duplicates Z: 58 25.745 1.878 0.611 0.492 0.912 0.561 CB 1.246 58 residues pruned to eliminate duplicates Z: 37 21.364 1.938 0.507 0.460 0.917 0.417 CB 1.385 37 residues pruned to eliminate duplicates Z: 41 20.578 1.864 0.609 0.434 0.875 0.700 CB 1.327 41 residues pruned to eliminate duplicates Z: 63 27.866 1.881 0.678 0.490 0.903 0.565 CB 1.253 67 residues pruned to eliminate duplicates Z: 10 15.341 1.814 1.088 0.717 1.000 0.667 CA 1.109 10 residues pruned to eliminate duplicates Z: 18 15.976 1.802 0.762 0.634 0.824 0.412 CA 1.308 13 residues pruned to eliminate duplicates Z: 8 2.885 1.597 0.523 0.505 0.714 0.571 CB 0.624 8 residues pruned to eliminate duplicates Z: 16 9.002 1.747 0.645 0.361 0.933 0.533 CB 1.007 16 residues pruned to eliminate duplicates Z: 8 5.411 1.682 0.422 0.520 0.857 0.571 CB 0.978 8 residues pruned to eliminate duplicates Z: 11 5.176 1.810 0.464 0.286 0.700 0.500 CB 1.123 11 residues pruned to eliminate duplicates Z: 32 13.930 1.788 0.574 0.377 0.742 0.419 CB 1.367 36 residues pruned to eliminate duplicates Z: 6 6.000 1.513 0.962 0.491 1.000 0.600 CB 0.912 Z: 9 7.799 1.489 1.165 0.398 0.875 0.375 CB 1.089 Z: 14 20.293 1.995 0.744 0.840 0.923 0.692 CB 1.307 14 residues pruned to eliminate duplicates Z: 16 14.095 2.012 0.562 0.653 0.867 0.533 CB 1.159 16 residues pruned to eliminate duplicates Z: 14 21.432 2.052 0.918 0.815 1.000 0.538 CB 1.148 13 residues pruned to eliminate duplicates Z: 14 20.154 1.921 0.767 0.864 1.000 0.615 CB 1.208 14 residues pruned to eliminate duplicates Z: 15 15.474 1.975 0.724 0.757 0.857 0.643 CB 1.127 15 residues pruned to eliminate duplicates Z: 17 13.601 1.927 0.717 0.611 0.875 0.562 CB 1.057 17 residues pruned to eliminate duplicates Z: 16 13.680 1.981 0.795 0.646 0.867 0.467 CB 1.000 16 residues pruned to eliminate duplicates Z: 14 12.727 2.024 0.516 0.672 0.846 0.692 CB 1.160 14 residues pruned to eliminate duplicates Z: 13 20.514 2.076 0.673 0.841 0.917 0.750 CB 1.387 13 residues pruned to eliminate duplicates Z: 15 11.059 2.040 0.429 0.685 0.857 0.571 CB 0.999 15 residues pruned to eliminate duplicates Z: 17 16.627 1.925 0.777 0.655 0.938 0.625 CB 1.122 17 residues pruned to eliminate duplicates Z: 12 14.525 1.728 0.484 0.876 1.000 0.727 CB 1.241 12 residues pruned to eliminate duplicates Z: 10 8.746 1.794 0.312 0.867 0.778 0.667 CB 1.166 10 residues pruned to eliminate duplicates Z: 11 7.148 1.817 0.154 0.656 0.800 0.600 CA 1.166 11 residues pruned to eliminate duplicates Z: 21 16.053 1.885 0.541 0.764 0.900 0.600 CB 1.086 38 residues pruned to eliminate duplicates Z: 27 21.215 1.741 0.783 0.665 0.962 0.769 CB 1.196 27 residues pruned to eliminate duplicates Z: 17 11.672 1.735 0.564 0.512 0.875 0.562 CB 1.214 Z: 13 19.191 1.823 0.842 0.838 0.917 0.583 CB 1.345 17 residues pruned to eliminate duplicates Z: 14 20.768 1.819 0.721 0.878 1.000 0.769 CB 1.335 13 residues pruned to eliminate duplicates Z: 13 17.495 1.833 0.655 0.793 1.000 0.750 CB 1.287 13 residues pruned to eliminate duplicates Z: 14 18.183 1.816 0.653 0.853 0.923 0.692 CB 1.346 14 residues pruned to eliminate duplicates Z: 14 14.517 1.849 0.641 0.702 0.923 0.615 CB 1.196 14 residues pruned to eliminate duplicates Z: 20 9.288 1.720 0.523 0.558 0.789 0.632 CB 0.974 20 residues pruned to eliminate duplicates Z: 14 16.615 1.848 0.588 0.898 0.923 0.846 CB 1.217 14 residues pruned to eliminate duplicates Z: 14 17.875 1.793 0.842 0.855 0.923 0.615 CB 1.200 14 residues pruned to eliminate duplicates Z: 9 10.036 1.857 0.648 0.426 0.750 0.500 N 1.670 9 residues pruned to eliminate duplicates Z: 13 6.352 1.625 0.391 0.372 0.833 0.500 N 1.116 13 residues pruned to eliminate duplicates Z: 12 5.537 1.635 0.584 0.326 0.636 0.273 CB 1.226 12 residues pruned to eliminate duplicates Z: 12 7.561 1.634 0.410 0.318 0.818 0.182 C 1.479 12 residues pruned to eliminate duplicates Z: 8 11.451 1.713 0.673 0.614 1.000 0.714 CB 1.355 8 residues pruned to eliminate duplicates Z: 25 15.345 1.811 0.591 0.565 0.833 0.583 CB 1.224 31 residues pruned to eliminate duplicates Z: 14 11.156 1.707 0.659 0.432 0.846 0.462 CB 1.386 14 residues pruned to eliminate duplicates Z: 30 22.056 1.906 0.705 0.632 0.862 0.586 CB 1.291 30 residues pruned to eliminate duplicates Z: 31 18.698 1.908 0.512 0.546 0.833 0.500 CB 1.357 31 residues pruned to eliminate duplicates Z: 33 24.513 1.898 0.567 0.667 0.938 0.594 CB 1.332 36 residues pruned to eliminate duplicates Z: 11 11.513 1.748 0.686 0.536 0.900 0.600 CB 1.325 11 residues pruned to eliminate duplicates Z: 31 22.764 1.868 0.623 0.619 0.933 0.700 CB 1.313 31 residues pruned to eliminate duplicates Z: 32 18.192 1.863 0.553 0.554 0.871 0.484 CB 1.230 32 residues pruned to eliminate duplicates Z: 34 20.887 1.837 0.662 0.581 0.909 0.455 CB 1.211 34 residues pruned to eliminate duplicates Z: 31 23.093 1.935 0.508 0.578 0.967 0.633 CB 1.386 31 residues pruned to eliminate duplicates Z: 34 20.950 1.852 0.586 0.602 0.879 0.515 CB 1.282 34 residues pruned to eliminate duplicates Z: 22 18.496 1.879 0.667 0.615 0.905 0.857 CB 1.277 22 residues pruned to eliminate duplicates Z: 31 23.167 1.851 0.645 0.614 0.933 0.667 CB 1.336 31 residues pruned to eliminate duplicates Z: 28 20.212 1.907 0.680 0.640 0.852 0.704 CB 1.250 28 residues pruned to eliminate duplicates Z: 32 20.259 1.840 0.560 0.569 0.903 0.677 CB 1.312 32 residues pruned to eliminate duplicates Z: 13 18.669 1.991 0.690 0.732 0.917 0.833 CB 1.418 13 residues pruned to eliminate duplicates Z: 32 19.588 1.825 0.625 0.561 0.903 0.710 CB 1.238 32 residues pruned to eliminate duplicates Z: 12 20.172 1.994 0.845 0.708 1.000 0.727 CB 1.368 12 residues pruned to eliminate duplicates Z: 11 18.368 1.968 0.662 0.710 1.000 0.700 CB 1.468 11 residues pruned to eliminate duplicates Z: 12 18.370 1.900 0.821 0.760 0.909 0.818 CB 1.398 12 residues pruned to eliminate duplicates Z: 22 20.688 1.930 0.743 0.627 0.952 0.762 CB 1.250 22 residues pruned to eliminate duplicates Z: 32 17.824 1.850 0.489 0.513 0.903 0.581 CB 1.271 32 residues pruned to eliminate duplicates Z: 29 22.243 1.876 0.627 0.614 0.929 0.714 CB 1.331 29 residues pruned to eliminate duplicates Z: 11 17.796 2.007 0.465 0.801 1.000 0.800 CB 1.471 11 residues pruned to eliminate duplicates Z: 33 23.492 1.851 0.584 0.679 0.938 0.688 CB 1.281 33 residues pruned to eliminate duplicates Z: 18 20.134 1.889 0.519 0.774 1.000 0.647 CB 1.336 17 residues pruned to eliminate duplicates Z: 9 12.097 1.505 0.609 0.865 1.000 1.000 CA 1.293 7 residues pruned to eliminate duplicates Z: 6 2.534 1.543 0.188 0.689 0.800 0.400 CB 0.650 Z: 6 4.364 1.489 0.177 0.447 1.000 0.600 CB 1.177 4 residues pruned to eliminate duplicates Z: 7 2.304 1.507 -0.015 0.565 0.833 0.500 CB 0.713 7 residues pruned to eliminate duplicates Z: 9 5.071 1.512 0.599 0.504 0.875 0.375 CB 0.845 14 residues pruned to eliminate duplicates Z: 9 3.572 1.491 0.372 0.483 0.750 0.625 CB 0.837 9 residues pruned to eliminate duplicates Z: 8 9.127 1.658 0.928 0.404 0.857 0.571 N 1.392 14 residues pruned to eliminate duplicates Z: 6 4.698 1.551 0.495 0.421 0.800 0.400 N 1.230 7 residues pruned to eliminate duplicates Z: 6 3.954 1.576 0.350 0.295 1.000 0.400 CB 1.046 6 residues pruned to eliminate duplicates Z: 13 6.401 1.585 0.593 0.379 0.833 0.250 CB 0.999 8 residues pruned to eliminate duplicates Z: 6 6.379 1.684 0.723 0.782 0.800 0.600 CB 0.959 5 residues pruned to eliminate duplicates Z: 13 16.133 1.924 0.456 0.886 1.000 0.750 CB 1.199 13 residues pruned to eliminate duplicates Z: 15 13.305 1.895 0.508 0.653 0.929 0.643 CB 1.162 15 residues pruned to eliminate duplicates Z: 33 15.072 1.712 0.314 0.593 0.969 0.688 CB 1.119 42 residues pruned to eliminate duplicates Z: 12 15.592 1.969 0.600 0.770 1.000 0.727 CB 1.175 12 residues pruned to eliminate duplicates Z: 15 15.094 1.879 0.451 0.769 1.000 0.571 CB 1.166 15 residues pruned to eliminate duplicates Z: 15 14.247 1.866 0.662 0.818 0.929 0.786 CB 1.003 15 residues pruned to eliminate duplicates Z: 18 14.691 1.796 0.723 0.691 0.824 0.529 CB 1.174 18 residues pruned to eliminate duplicates Z: 18 16.509 1.809 0.701 0.707 0.882 0.588 CB 1.221 18 residues pruned to eliminate duplicates Z: 16 16.004 1.862 0.583 0.723 1.000 0.600 CB 1.146 16 residues pruned to eliminate duplicates Z: 25 17.124 1.881 0.552 0.643 0.958 0.625 CB 1.093 25 residues pruned to eliminate duplicates Z: 12 16.395 1.986 0.685 0.795 0.909 0.727 CB 1.254 12 residues pruned to eliminate duplicates Z: 16 15.237 1.842 0.533 0.800 1.000 0.867 CB 1.071 16 residues pruned to eliminate duplicates Z: 36 14.908 1.832 0.421 0.522 0.829 0.629 CB 1.143 36 residues pruned to eliminate duplicates Z: 26 16.393 1.771 0.513 0.669 0.960 0.840 CB 1.090 26 residues pruned to eliminate duplicates Z: 11 8.415 1.875 0.329 0.399 0.800 0.500 CB 1.484 11 residues pruned to eliminate duplicates Z: 12 9.281 1.919 0.400 0.282 0.909 0.455 CB 1.465 12 residues pruned to eliminate duplicates Z: 15 10.473 1.793 0.463 0.446 0.857 0.500 CB 1.316 15 residues pruned to eliminate duplicates Z: 17 9.269 1.837 0.571 0.413 0.750 0.312 CB 1.172 17 residues pruned to eliminate duplicates Z: 15 10.924 1.818 0.443 0.452 0.857 0.357 CB 1.365 15 residues pruned to eliminate duplicates Z: 15 10.221 1.831 0.308 0.457 0.929 0.500 CB 1.283 15 residues pruned to eliminate duplicates Z: 21 9.092 1.812 0.445 0.388 0.750 0.350 CB 1.165 21 residues pruned to eliminate duplicates Z: 15 8.641 1.791 0.225 0.438 0.857 0.571 CB 1.310 15 residues pruned to eliminate duplicates Z: 18 8.341 1.764 0.277 0.417 0.941 0.647 CB 1.041 24 residues pruned to eliminate duplicates Z: 14 10.197 1.871 0.286 0.424 0.923 0.462 CB 1.377 14 residues pruned to eliminate duplicates Z: 13 13.157 1.963 0.388 0.508 1.000 0.833 CB 1.383 13 residues pruned to eliminate duplicates Z: 15 16.851 1.822 0.503 0.827 1.000 0.857 CB 1.240 15 residues pruned to eliminate duplicates Z: 15 13.897 1.840 0.383 0.767 1.000 0.857 CB 1.152 15 residues pruned to eliminate duplicates Z: 15 13.815 1.745 0.515 0.766 0.929 0.786 CB 1.188 15 residues pruned to eliminate duplicates Z: 22 12.752 1.674 0.489 0.611 0.952 0.619 CB 1.055 22 residues pruned to eliminate duplicates Z: 16 16.866 1.816 0.708 0.745 0.933 0.733 CB 1.208 14 residues pruned to eliminate duplicates Z: 13 12.039 1.792 0.427 0.844 0.917 0.667 CB 1.103 13 residues pruned to eliminate duplicates Z: 13 9.640 1.610 0.440 0.598 0.833 0.583 CB 1.312 13 residues pruned to eliminate duplicates Z: 17 12.598 1.736 0.486 0.644 0.938 0.750 CB 1.139 17 residues pruned to eliminate duplicates Z: 18 13.647 1.656 0.571 0.635 1.000 0.588 CB 1.121 18 residues pruned to eliminate duplicates Z: 16 13.386 1.767 0.585 0.720 1.000 0.733 CB 1.012 16 residues pruned to eliminate duplicates Z: 15 14.470 1.803 0.554 0.744 0.929 0.786 CB 1.195 15 residues pruned to eliminate duplicates Z: 17 11.829 1.716 0.451 0.705 0.875 0.750 CB 1.126 17 residues pruned to eliminate duplicates Z: 6 7.414 1.590 0.253 0.737 1.000 0.800 CA 1.345 6 residues pruned to eliminate duplicates Z: 6 10.864 1.533 0.796 0.825 1.000 1.000 O 1.332 9 residues pruned to eliminate duplicates Z: 7 3.652 1.414 0.491 0.406 0.833 0.333 CB 0.937 6 residues pruned to eliminate duplicates Z: 6 3.622 1.579 0.157 0.400 1.000 0.800 CA 0.985 7 residues pruned to eliminate duplicates Z: 17 14.017 1.684 0.444 0.810 1.000 0.688 CB 1.100 17 residues pruned to eliminate duplicates Z: 14 14.400 1.815 0.283 0.891 1.000 0.846 CB 1.233 14 residues pruned to eliminate duplicates Z: 13 11.822 1.872 0.172 0.876 1.000 0.833 CB 1.130 13 residues pruned to eliminate duplicates Z: 13 8.901 1.877 0.221 0.791 0.750 0.667 CB 1.158 13 residues pruned to eliminate duplicates Z: 9 6.838 1.758 0.131 0.654 0.875 0.250 CB 1.205 9 residues pruned to eliminate duplicates Z: 14 12.076 1.860 0.414 0.748 0.923 0.538 CB 1.106 14 residues pruned to eliminate duplicates Z: 16 11.645 1.768 0.417 0.702 0.933 0.600 CB 1.070 16 residues pruned to eliminate duplicates Z: 13 14.862 1.882 0.396 0.859 1.000 0.833 CB 1.201 13 residues pruned to eliminate duplicates Z: 13 12.341 1.856 0.394 0.860 0.917 0.833 CB 1.105 13 residues pruned to eliminate duplicates Z: 16 11.870 1.782 0.432 0.691 0.933 0.733 CB 1.081 16 residues pruned to eliminate duplicates Z: 15 11.815 1.767 0.524 0.697 0.929 0.786 CB 1.055 15 residues pruned to eliminate duplicates Z: 17 9.789 1.749 0.223 0.669 0.875 0.750 CB 1.119 17 residues pruned to eliminate duplicates Z: 24 9.403 1.629 0.311 0.651 0.870 0.478 CB 0.917 16 residues pruned to eliminate duplicates Z: 7 3.043 1.561 -0.088 0.492 0.833 0.833 CB 1.055 7 residues pruned to eliminate duplicates Z: 21 12.384 1.842 0.647 0.381 0.900 0.550 CB 1.151 26 residues pruned to eliminate duplicates Z: 6 5.603 1.849 0.245 0.495 1.000 0.400 CB 1.094 6 residues pruned to eliminate duplicates Z: 19 13.080 1.867 0.765 0.418 0.889 0.500 CB 1.147 20 residues pruned to eliminate duplicates Z: 7 6.766 1.742 0.595 0.379 1.000 0.333 CB 1.132 7 residues pruned to eliminate duplicates Z: 23 11.191 1.734 0.552 0.416 0.909 0.500 CB 1.064 23 residues pruned to eliminate duplicates Z: 11 9.964 1.954 0.567 0.422 0.900 0.400 CB 1.240 11 residues pruned to eliminate duplicates Z: 12 11.532 1.955 0.576 0.517 1.000 0.636 CB 1.109 12 residues pruned to eliminate duplicates Z: 47 18.675 1.880 0.531 0.360 0.870 0.457 CB 1.280 51 residues pruned to eliminate duplicates Z: 9 9.555 1.710 0.601 0.822 1.000 0.875 CB 0.933 9 residues pruned to eliminate duplicates Z: 23 12.456 1.792 0.750 0.426 0.955 0.727 CB 0.958 23 residues pruned to eliminate duplicates Z: 24 11.073 1.793 0.729 0.374 0.870 0.609 CB 0.980 24 residues pruned to eliminate duplicates Z: 17 8.654 1.731 0.495 0.495 0.938 0.688 CB 0.896 17 residues pruned to eliminate duplicates Z: 19 11.321 1.730 0.675 0.402 0.944 0.556 CB 1.080 19 residues pruned to eliminate duplicates Z: 10 7.290 1.866 0.373 0.476 1.000 1.000 CB 0.972 10 residues pruned to eliminate duplicates Z: 13 8.679 1.869 0.575 0.415 0.917 0.583 CB 1.014 13 residues pruned to eliminate duplicates Z: 11 9.711 2.009 0.409 0.507 0.900 0.700 CB 1.197 11 residues pruned to eliminate duplicates Z: 12 11.562 1.993 0.400 0.472 0.909 0.636 CB 1.414 12 residues pruned to eliminate duplicates Z: 6 2.947 1.734 0.200 0.369 0.800 0.600 CB 0.911 6 residues pruned to eliminate duplicates Z: 11 8.990 1.912 0.419 0.445 0.800 0.500 CB 1.386 11 residues pruned to eliminate duplicates Z: 12 11.122 1.994 0.578 0.415 1.000 0.818 CB 1.165 12 residues pruned to eliminate duplicates Z: 6 6.104 1.445 1.008 0.336 1.000 0.800 N 1.125 6 residues pruned to eliminate duplicates Z: 32 23.729 1.889 0.685 0.583 0.935 0.581 CB 1.322 43 residues pruned to eliminate duplicates Z: 6 2.889 1.313 0.803 0.298 0.800 0.600 CB 0.855 6 residues pruned to eliminate duplicates Z: 18 13.281 1.876 0.489 0.562 0.941 0.706 CB 1.154 18 residues pruned to eliminate duplicates Z: 29 18.837 1.935 0.355 0.565 0.893 0.643 CB 1.427 29 residues pruned to eliminate duplicates Z: 30 18.021 1.917 0.305 0.600 0.966 0.690 CB 1.259 30 residues pruned to eliminate duplicates Z: 27 18.933 1.914 0.332 0.697 1.000 0.769 CB 1.216 27 residues pruned to eliminate duplicates Z: 29 22.290 1.959 0.647 0.580 0.964 0.750 CB 1.254 29 residues pruned to eliminate duplicates Z: 28 20.298 1.915 0.407 0.631 0.963 0.630 CB 1.332 28 residues pruned to eliminate duplicates Z: 27 22.788 1.943 0.572 0.656 0.885 0.769 CB 1.430 27 residues pruned to eliminate duplicates Z: 28 13.081 1.823 0.466 0.476 0.815 0.444 CB 1.185 28 residues pruned to eliminate duplicates Z: 44 23.721 1.944 0.546 0.502 0.930 0.698 CB 1.292 45 residues pruned to eliminate duplicates Z: 16 19.256 1.881 0.388 0.836 1.000 0.867 CB 1.425 16 residues pruned to eliminate duplicates Z: 36 18.034 1.880 0.462 0.487 0.886 0.600 CB 1.269 36 residues pruned to eliminate duplicates Z: 30 23.731 1.939 0.574 0.588 0.931 0.655 CB 1.427 30 residues pruned to eliminate duplicates Z: 36 18.493 1.903 0.411 0.507 0.914 0.686 CB 1.265 36 residues pruned to eliminate duplicates Z: 28 20.766 1.977 0.379 0.604 0.926 0.778 CB 1.433 28 residues pruned to eliminate duplicates Z: 29 20.637 1.933 0.464 0.577 0.929 0.786 CB 1.377 29 residues pruned to eliminate duplicates Z: 25 19.819 1.961 0.347 0.632 0.958 0.833 CB 1.413 25 residues pruned to eliminate duplicates Z: 26 22.164 1.963 0.503 0.635 0.960 0.640 CB 1.379 26 residues pruned to eliminate duplicates Z: 29 14.146 1.773 0.547 0.573 0.857 0.643 CB 1.061 29 residues pruned to eliminate duplicates Z: 37 17.848 1.900 0.213 0.579 0.944 0.750 CB 1.267 37 residues pruned to eliminate duplicates Z: 39 20.254 1.882 0.577 0.536 0.895 0.632 CB 1.194 39 residues pruned to eliminate duplicates Z: 6 4.927 1.951 0.562 0.509 0.800 0.400 CB 0.896 6 residues pruned to eliminate duplicates Z: 6 6.519 1.839 0.742 0.525 1.000 0.400 CB 0.888 6 residues pruned to eliminate duplicates Z: 9 3.923 1.883 0.309 0.232 0.625 0.250 CB 1.230 9 residues pruned to eliminate duplicates 6 1.990 1.853 0.275 0.272 0.600 0.200 CB 0.813 ? Z: 7 3.447 1.759 0.474 0.331 0.833 0.000 CB 0.784 Z: 9 9.009 1.818 0.511 0.486 0.875 0.375 CB 1.343 9 residues pruned to eliminate duplicates Z: 20 20.688 1.919 0.937 0.513 0.947 0.579 CB 1.331 19 residues pruned to eliminate duplicates Z: 7 8.082 1.851 0.811 0.570 0.833 0.500 CA 1.104 7 residues pruned to eliminate duplicates Z: 27 17.354 1.890 0.743 0.495 0.962 0.615 CB 1.079 27 residues pruned to eliminate duplicates Z: 17 15.340 1.908 0.884 0.423 1.000 0.688 CB 1.155 17 residues pruned to eliminate duplicates Z: 19 15.129 1.920 0.718 0.468 0.833 0.611 CB 1.339 19 residues pruned to eliminate duplicates Z: 15 10.135 1.767 0.636 0.314 0.929 0.571 N 1.239 15 residues pruned to eliminate duplicates Z: 17 17.574 1.943 0.802 0.492 1.000 0.500 CB 1.264 17 residues pruned to eliminate duplicates Z: 20 17.654 1.919 0.850 0.448 1.000 0.421 CB 1.203 20 residues pruned to eliminate duplicates Z: 15 18.293 2.030 0.805 0.454 1.000 0.643 CB 1.398 15 residues pruned to eliminate duplicates Z: 21 13.231 1.787 0.779 0.405 0.850 0.550 CB 1.209 21 residues pruned to eliminate duplicates Z: 11 12.951 1.827 1.062 0.481 0.900 0.700 CA 1.232 11 residues pruned to eliminate duplicates Z: 19 18.195 1.971 0.885 0.504 0.944 0.611 CB 1.217 19 residues pruned to eliminate duplicates Z: 19 17.012 1.936 1.115 0.480 0.889 0.611 CB 1.125 19 residues pruned to eliminate duplicates Z: 18 13.400 1.860 0.736 0.443 0.941 0.647 CB 1.134 18 residues pruned to eliminate duplicates Z: 15 12.766 1.778 1.231 0.391 0.786 0.643 CA 1.229 12 residues pruned to eliminate duplicates Z: 6 2.881 1.313 0.516 0.371 1.000 0.800 CA 0.742 Z: 6 4.712 1.732 0.211 0.281 1.000 0.200 CB 1.287 6 residues pruned to eliminate duplicates Z: 16 10.058 1.679 0.525 0.578 1.000 0.533 CB 0.941 16 residues pruned to eliminate duplicates Z: 13 8.945 1.739 0.559 0.612 0.917 0.750 CB 0.934 13 residues pruned to eliminate duplicates Z: 14 7.114 1.678 0.620 0.559 0.846 0.615 CB 0.810 14 residues pruned to eliminate duplicates Z: 12 10.038 1.830 0.782 0.670 1.000 0.909 CB 0.793 12 residues pruned to eliminate duplicates Z: 13 10.908 1.733 0.610 0.563 1.000 0.583 CB 1.061 13 residues pruned to eliminate duplicates Z: 22 13.757 1.813 0.853 0.553 0.810 0.667 CB 1.048 36 residues pruned to eliminate duplicates Z: 15 7.023 1.635 0.607 0.444 0.929 0.571 CB 0.815 15 residues pruned to eliminate duplicates Z: 9 6.637 1.810 0.381 0.458 0.875 0.625 CB 1.120 9 residues pruned to eliminate duplicates Z: 24 13.676 1.791 0.701 0.447 0.783 0.565 CB 1.263 24 residues pruned to eliminate duplicates Z: 29 21.067 1.849 0.638 0.562 0.964 0.643 CB 1.284 29 residues pruned to eliminate duplicates Z: 39 22.256 1.815 0.510 0.540 0.974 0.632 CB 1.301 39 residues pruned to eliminate duplicates Z: 58 24.612 1.878 0.530 0.515 0.912 0.579 CB 1.224 58 residues pruned to eliminate duplicates Z: 26 20.635 1.909 0.497 0.656 0.960 0.680 CB 1.301 26 residues pruned to eliminate duplicates Z: 41 19.618 1.851 0.533 0.510 0.875 0.550 CB 1.237 41 residues pruned to eliminate duplicates Z: 40 18.395 1.814 0.440 0.510 0.923 0.641 CB 1.209 40 residues pruned to eliminate duplicates Z: 47 27.548 1.892 0.647 0.529 0.957 0.543 CB 1.324 46 residues pruned to eliminate duplicates Z: 6 2.247 1.437 0.154 0.169 0.800 0.800 CB 1.132 6 residues pruned to eliminate duplicates Z: 33 20.175 1.863 0.546 0.549 0.906 0.656 CB 1.303 33 residues pruned to eliminate duplicates Z: 25 15.929 1.797 0.519 0.475 1.000 0.583 CB 1.222 25 residues pruned to eliminate duplicates Z: 43 22.034 1.841 0.558 0.500 0.929 0.595 CB 1.277 43 residues pruned to eliminate duplicates Z: 27 19.764 1.882 0.578 0.574 0.923 0.615 CB 1.316 27 residues pruned to eliminate duplicates Z: 28 21.533 1.922 0.593 0.587 0.963 0.741 CB 1.293 28 residues pruned to eliminate duplicates Z: 35 21.462 1.900 0.523 0.543 0.941 0.647 CB 1.296 35 residues pruned to eliminate duplicates Z: 33 23.842 1.913 0.646 0.574 0.938 0.750 CB 1.329 33 residues pruned to eliminate duplicates Z: 26 24.300 1.934 0.653 0.637 0.960 0.760 CB 1.394 26 residues pruned to eliminate duplicates Z: 50 21.919 1.826 0.606 0.491 0.898 0.633 CB 1.200 50 residues pruned to eliminate duplicates Z: 48 24.069 1.867 0.563 0.556 0.894 0.532 CB 1.275 48 residues pruned to eliminate duplicates Z: 26 26.222 1.980 0.671 0.649 1.000 0.840 CB 1.380 26 residues pruned to eliminate duplicates Z: 36 26.867 1.883 0.729 0.546 0.971 0.629 CB 1.373 36 residues pruned to eliminate duplicates Z: 27 21.281 1.915 0.693 0.564 0.923 0.654 CB 1.311 27 residues pruned to eliminate duplicates Z: 27 19.054 1.902 0.611 0.573 0.885 0.538 CB 1.284 27 residues pruned to eliminate duplicates Z: 45 28.732 1.924 0.739 0.560 0.932 0.659 CB 1.310 45 residues pruned to eliminate duplicates Z: 33 23.094 1.856 0.736 0.567 0.906 0.750 CB 1.311 33 residues pruned to eliminate duplicates Z: 32 18.568 1.848 0.561 0.526 0.903 0.581 CB 1.247 32 residues pruned to eliminate duplicates Z: 46 25.589 1.875 0.548 0.568 0.956 0.556 CB 1.288 46 residues pruned to eliminate duplicates Z: 31 17.156 1.786 0.566 0.481 0.933 0.633 CB 1.223 31 residues pruned to eliminate duplicates Z: 46 29.319 1.889 0.625 0.601 0.933 0.711 CB 1.385 46 residues pruned to eliminate duplicates Z: 40 21.990 1.893 0.563 0.540 0.872 0.641 CB 1.313 40 residues pruned to eliminate duplicates Z: 37 24.837 1.874 0.664 0.584 0.917 0.694 CB 1.336 37 residues pruned to eliminate duplicates Z: 47 26.140 1.874 0.642 0.543 0.891 0.522 CB 1.348 47 residues pruned to eliminate duplicates Z: 21 12.240 1.779 0.829 0.508 0.700 0.500 CB 1.193 21 residues pruned to eliminate duplicates Z: 55 23.096 1.850 0.563 0.465 0.870 0.611 CB 1.293 55 residues pruned to eliminate duplicates Z: 22 11.300 1.690 0.630 0.486 0.810 0.429 CB 1.121 22 residues pruned to eliminate duplicates Z: 45 23.761 1.882 0.520 0.584 0.886 0.591 CB 1.303 45 residues pruned to eliminate duplicates Z: 9 8.882 1.741 0.605 0.471 0.875 0.625 CB 1.322 9 residues pruned to eliminate duplicates Z: 8 4.152 1.838 0.253 0.381 0.714 0.429 CB 1.084 8 residues pruned to eliminate duplicates Z: 8 5.249 1.710 0.336 0.343 1.000 0.429 CB 1.030 8 residues pruned to eliminate duplicates Z: 43 23.856 1.867 0.680 0.504 0.952 0.619 CB 1.227 43 residues pruned to eliminate duplicates Z: 13 11.570 1.952 0.473 0.574 0.750 0.500 CB 1.442 13 residues pruned to eliminate duplicates Z: 14 8.990 1.946 0.318 0.452 0.769 0.385 CB 1.328 14 residues pruned to eliminate duplicates Z: 11 14.485 1.980 0.526 0.563 0.900 0.400 CB 1.585 11 residues pruned to eliminate duplicates Z: 8 12.229 1.904 0.874 0.516 0.857 0.286 CB 1.488 8 residues pruned to eliminate duplicates Z: 16 17.120 1.916 0.631 0.553 0.933 0.533 CB 1.439 18 residues pruned to eliminate duplicates Z: 9 12.511 1.719 1.049 0.708 0.750 0.375 N 1.386 9 residues pruned to eliminate duplicates Z: 9 9.322 1.619 0.729 0.513 0.875 0.625 CA 1.329 7 residues pruned to eliminate duplicates Z: 6 4.190 1.504 0.923 0.389 0.800 0.200 CB 0.911 4 residues pruned to eliminate duplicates Z: 12 16.245 1.746 0.714 0.864 1.000 0.727 CB 1.201 12 residues pruned to eliminate duplicates Z: 10 10.472 1.585 1.163 0.591 0.889 0.222 CB 1.050 10 residues pruned to eliminate duplicates Z: 19 17.436 1.694 1.040 0.644 0.944 0.556 CB 1.100 12 residues pruned to eliminate duplicates Z: 10 15.335 1.774 0.897 0.852 0.889 0.556 CB 1.263 12 residues pruned to eliminate duplicates Z: 11 20.409 1.757 1.176 0.844 0.900 0.700 CB 1.395 11 residues pruned to eliminate duplicates Z: 13 14.863 1.688 1.111 0.804 0.833 0.250 CB 1.108 13 residues pruned to eliminate duplicates Z: 17 13.731 1.701 0.896 0.646 0.812 0.625 CB 1.143 17 residues pruned to eliminate duplicates Z: 18 11.936 1.666 0.909 0.671 0.765 0.353 CB 1.016 18 residues pruned to eliminate duplicates Z: 20 14.161 1.724 0.643 0.645 0.895 0.526 CB 1.120 20 residues pruned to eliminate duplicates Z: 13 16.424 1.735 0.705 0.900 0.917 0.750 CB 1.249 13 residues pruned to eliminate duplicates Z: 9 5.425 1.561 0.541 0.685 0.875 0.500 CB 0.769 Z: 8 2.002 1.305 0.411 0.366 0.571 0.429 CB 0.831 Z: 6 3.393 1.424 0.733 0.159 0.800 0.600 N 1.166 6 residues pruned to eliminate duplicates Z: 10 11.680 1.799 0.597 0.646 1.000 0.778 CB 1.182 10 residues pruned to eliminate duplicates Z: 9 7.595 1.754 0.369 0.395 1.000 0.625 CB 1.250 9 residues pruned to eliminate duplicates Z: 21 11.687 1.697 0.379 0.520 1.000 0.550 CB 1.094 21 residues pruned to eliminate duplicates Z: 19 10.585 1.608 0.443 0.606 0.889 0.611 CB 1.094 19 residues pruned to eliminate duplicates Z: 17 10.062 1.687 0.402 0.522 0.875 0.562 CB 1.189 17 residues pruned to eliminate duplicates Z: 19 9.140 1.711 0.400 0.449 0.889 0.444 CB 1.067 19 residues pruned to eliminate duplicates Z: 14 13.814 1.738 0.702 0.672 0.923 0.538 CB 1.197 14 residues pruned to eliminate duplicates Z: 21 9.233 1.779 0.333 0.448 0.800 0.450 CB 1.147 21 residues pruned to eliminate duplicates Z: 23 14.252 1.763 0.566 0.629 0.864 0.727 CB 1.129 31 residues pruned to eliminate duplicates Z: 13 10.133 1.698 0.467 0.765 0.917 0.833 CB 1.012 13 residues pruned to eliminate duplicates Z: 11 6.893 1.719 0.421 0.547 0.700 0.400 CB 1.219 Z: 12 9.466 1.653 0.301 0.690 0.909 0.455 CB 1.227 23 residues pruned to eliminate duplicates Z: 23 12.889 1.665 0.575 0.518 0.864 0.591 CB 1.193 23 residues pruned to eliminate duplicates Z: 9 6.124 1.645 0.194 0.574 0.750 0.250 CB 1.369 9 residues pruned to eliminate duplicates Z: 15 6.598 1.460 0.277 0.394 0.929 0.357 CB 1.140 15 residues pruned to eliminate duplicates Z: 28 9.694 1.670 0.340 0.418 0.815 0.556 CB 1.115 28 residues pruned to eliminate duplicates Z: 22 9.815 1.591 0.354 0.549 0.905 0.714 CB 1.048 22 residues pruned to eliminate duplicates Z: 16 9.569 1.622 0.444 0.547 0.933 0.733 CB 1.079 16 residues pruned to eliminate duplicates Z: 33 17.770 1.700 0.588 0.555 0.906 0.656 CB 1.217 40 residues pruned to eliminate duplicates Z: 6 6.731 1.589 0.582 0.466 1.000 1.000 CA 1.239 6 residues pruned to eliminate duplicates Z: 21 7.405 1.566 0.314 0.339 0.850 0.450 CB 1.129 21 residues pruned to eliminate duplicates Z: 8 8.140 1.644 0.288 0.657 1.000 0.857 CA 1.256 8 residues pruned to eliminate duplicates Z: 7 11.275 1.674 0.848 0.672 1.000 0.833 CB 1.270 7 residues pruned to eliminate duplicates Z: 15 18.792 1.848 0.516 0.873 1.000 0.857 CB 1.306 15 residues pruned to eliminate duplicates Z: 17 10.826 1.727 0.389 0.593 0.812 0.438 CB 1.270 17 residues pruned to eliminate duplicates Z: 25 16.465 1.785 0.503 0.682 0.958 0.708 CB 1.105 25 residues pruned to eliminate duplicates Z: 14 11.657 1.856 0.396 0.759 0.923 0.692 CB 1.074 14 residues pruned to eliminate duplicates Z: 14 10.876 1.791 0.319 0.680 0.846 0.462 CB 1.278 14 residues pruned to eliminate duplicates Z: 20 16.594 1.799 0.592 0.695 0.947 0.789 CB 1.174 20 residues pruned to eliminate duplicates Z: 19 21.439 1.857 0.833 0.739 0.944 0.778 CB 1.269 19 residues pruned to eliminate duplicates Z: 18 17.137 1.868 0.789 0.783 0.824 0.765 CB 1.177 18 residues pruned to eliminate duplicates Z: 22 15.119 1.734 0.481 0.607 0.952 0.619 CB 1.219 22 residues pruned to eliminate duplicates Z: 22 15.008 1.780 0.287 0.715 0.952 0.714 CB 1.235 22 residues pruned to eliminate duplicates Z: 35 15.775 1.784 0.313 0.499 0.941 0.618 CB 1.228 35 residues pruned to eliminate duplicates Z: 19 18.557 1.824 0.618 0.706 0.944 0.722 CB 1.301 19 residues pruned to eliminate duplicates Z: 21 16.522 1.762 0.561 0.670 0.900 0.750 CB 1.276 21 residues pruned to eliminate duplicates Z: 21 18.417 1.834 0.518 0.678 0.900 0.650 CB 1.396 21 residues pruned to eliminate duplicates Z: 18 11.650 1.646 0.555 0.611 0.882 0.588 CB 1.126 14 residues pruned to eliminate duplicates Z: 13 12.026 1.644 0.458 0.832 1.000 0.917 CB 1.087 13 residues pruned to eliminate duplicates Z: 16 11.087 1.646 0.435 0.681 0.933 0.667 CB 1.100 16 residues pruned to eliminate duplicates Z: 23 8.366 1.618 0.283 0.502 0.773 0.636 CB 1.110 23 residues pruned to eliminate duplicates Z: 13 12.624 1.743 0.498 0.839 0.917 0.917 CB 1.137 13 residues pruned to eliminate duplicates Z: 15 13.462 1.673 0.708 0.732 0.857 0.643 CB 1.192 17 residues pruned to eliminate duplicates Z: 12 16.882 1.732 0.576 0.868 1.000 0.455 CB 1.364 12 residues pruned to eliminate duplicates Z: 23 13.533 1.672 0.560 0.538 0.909 0.500 CB 1.172 37 residues pruned to eliminate duplicates Z: 12 15.122 1.761 0.508 0.880 1.000 0.818 CB 1.244 12 residues pruned to eliminate duplicates Z: 23 10.796 1.591 0.586 0.470 0.909 0.409 CB 1.035 23 residues pruned to eliminate duplicates Z: 25 10.285 1.626 0.376 0.528 0.917 0.542 CB 0.996 25 residues pruned to eliminate duplicates Z: 27 14.535 1.653 0.509 0.534 0.885 0.615 CB 1.249 34 residues pruned to eliminate duplicates Z: 15 12.535 1.623 0.689 0.663 0.857 0.571 CB 1.226 15 residues pruned to eliminate duplicates Z: 28 13.720 1.623 0.602 0.464 0.889 0.519 CB 1.185 28 residues pruned to eliminate duplicates Z: 25 11.571 1.659 0.521 0.510 0.917 0.458 CB 1.011 25 residues pruned to eliminate duplicates Z: 11 5.180 1.638 0.096 0.386 0.900 0.600 CB 1.145 11 residues pruned to eliminate duplicates Z: 11 4.639 1.626 0.174 0.227 0.900 0.500 CB 1.174 11 residues pruned to eliminate duplicates Z: 15 4.641 1.547 0.229 0.237 0.786 0.286 CB 1.127 15 residues pruned to eliminate duplicates Z: 11 7.576 1.610 0.426 0.422 0.900 0.500 CB 1.258 10 residues pruned to eliminate duplicates Z: 7 4.389 1.310 0.868 0.315 0.833 0.000 O 1.078 6 residues pruned to eliminate duplicates Z: 9 6.951 1.668 1.031 0.566 0.750 0.250 CB 0.908 9 residues pruned to eliminate duplicates Z: 8 5.672 1.837 0.719 0.451 0.714 0.429 CB 1.000 8 residues pruned to eliminate duplicates Z: 7 8.573 1.841 0.497 0.524 0.833 0.333 CB 1.487 9 residues pruned to eliminate duplicates Z: 8 6.099 1.448 0.591 0.796 0.714 0.429 O 1.081 8 residues pruned to eliminate duplicates Z: 8 9.108 1.672 0.623 0.473 1.000 0.714 CB 1.303 8 residues pruned to eliminate duplicates Z: 10 5.501 1.703 0.154 0.377 0.889 0.556 CB 1.196 10 residues pruned to eliminate duplicates Z: 13 4.197 1.614 0.280 0.400 0.750 0.417 CB 0.869 13 residues pruned to eliminate duplicates Z: 11 8.523 1.775 0.333 0.497 1.000 0.600 CB 1.143 10 residues pruned to eliminate duplicates Z: 7 4.114 1.520 0.343 0.308 0.833 0.333 CA 1.221 7 residues pruned to eliminate duplicates Z: 8 4.075 1.571 0.236 0.343 0.714 0.286 O 1.317 8 residues pruned to eliminate duplicates Z: 6 3.578 1.660 0.339 0.323 0.600 0.400 CA 1.457 6 residues pruned to eliminate duplicates Z: 15 11.659 1.853 0.410 0.700 0.929 0.571 CB 1.070 15 residues pruned to eliminate duplicates Z: 12 11.776 1.953 0.486 0.725 0.909 0.818 CB 1.099 11 residues pruned to eliminate duplicates Z: 12 13.507 1.973 0.359 0.818 1.000 0.818 CB 1.152 13 residues pruned to eliminate duplicates Z: 12 15.590 1.969 0.567 0.783 1.000 0.727 CB 1.187 12 residues pruned to eliminate duplicates Z: 13 14.315 1.837 0.392 0.839 1.000 0.750 CB 1.207 13 residues pruned to eliminate duplicates Z: 14 11.389 1.874 0.319 0.679 0.923 0.692 CB 1.175 14 residues pruned to eliminate duplicates Z: 13 13.315 1.857 0.479 0.714 0.917 0.833 CB 1.257 13 residues pruned to eliminate duplicates Z: 12 14.251 1.964 0.392 0.804 1.000 0.909 CB 1.206 12 residues pruned to eliminate duplicates Z: 14 11.278 1.892 0.364 0.702 0.846 0.692 CB 1.192 12 residues pruned to eliminate duplicates Z: 15 14.101 1.804 0.311 0.816 1.000 0.714 CB 1.211 15 residues pruned to eliminate duplicates Z: 28 10.179 1.768 0.312 0.454 0.889 0.630 CB 0.996 39 residues pruned to eliminate duplicates Z: 16 15.292 1.880 0.429 0.802 0.933 0.667 CB 1.209 27 residues pruned to eliminate duplicates Z: 17 9.483 1.789 0.462 0.798 0.875 0.750 CB 0.798 19 residues pruned to eliminate duplicates Z: 17 14.898 1.859 0.424 0.815 0.875 0.750 CB 1.223 16 residues pruned to eliminate duplicates Z: 6 3.653 1.542 0.760 0.794 1.000 0.600 CB 0.465 5 residues pruned to eliminate duplicates Z: 17 8.513 1.658 0.371 0.715 0.875 0.750 CB 0.880 17 residues pruned to eliminate duplicates Z: 28 11.912 1.757 0.528 0.488 0.889 0.630 CB 0.972 19 residues pruned to eliminate duplicates Z: 20 14.140 1.836 0.303 0.722 1.000 0.684 CB 1.110 18 residues pruned to eliminate duplicates Z: 6 2.884 1.214 0.526 0.482 1.000 0.800 CB 0.709 6 1.486 1.183 1.075 0.360 0.600 0.600 CA 0.525 ? Z: 6 6.418 1.532 0.425 0.449 1.000 0.800 O 1.385 6 residues pruned to eliminate duplicates Z: 16 7.309 1.674 0.430 0.296 0.933 0.400 CB 1.062 11 residues pruned to eliminate duplicates Z: 6 3.800 1.694 0.299 0.446 1.000 0.600 CB 0.817 3 residues pruned to eliminate duplicates Z: 14 12.321 1.666 0.355 0.869 1.000 0.923 CB 1.106 14 residues pruned to eliminate duplicates Z: 27 13.393 1.645 0.561 0.530 0.923 0.731 CB 1.075 36 residues pruned to eliminate duplicates Z: 12 14.360 1.676 0.488 0.835 1.000 0.909 CB 1.301 12 residues pruned to eliminate duplicates Z: 17 9.312 1.709 0.572 0.424 0.688 0.500 CB 1.365 17 residues pruned to eliminate duplicates Z: 14 10.926 1.627 0.657 0.804 0.923 0.692 CB 0.934 14 residues pruned to eliminate duplicates Z: 13 13.172 1.592 0.794 0.646 1.000 0.583 CB 1.161 13 residues pruned to eliminate duplicates Z: 12 9.203 1.586 0.736 0.616 0.818 0.727 CB 1.104 12 residues pruned to eliminate duplicates Z: 18 12.838 1.623 0.825 0.579 0.824 0.588 CB 1.183 20 residues pruned to eliminate duplicates Z: 13 14.589 1.612 0.839 0.863 1.000 0.667 CB 1.042 13 residues pruned to eliminate duplicates Z: 11 8.614 1.524 0.856 0.635 0.800 0.400 CB 1.060 11 residues pruned to eliminate duplicates Z: 10 3.935 1.595 0.226 0.420 1.000 0.667 CB 0.729 10 residues pruned to eliminate duplicates Z: 23 16.580 1.714 0.585 0.687 0.909 0.818 CB 1.205 23 residues pruned to eliminate duplicates Z: 9 11.431 1.770 0.541 0.832 0.875 0.875 CB 1.271 9 residues pruned to eliminate duplicates Z: 6 2.173 1.457 0.498 0.277 0.600 0.000 CB 0.955 Z: 8 5.048 1.342 0.632 0.539 0.857 0.143 CB 0.978 6 residues pruned to eliminate duplicates Z: 7 3.328 1.656 0.414 0.159 0.667 0.500 CB 1.321 Z: 7 4.434 1.300 0.611 0.861 1.000 0.833 CB 0.636 Z: 6 2.631 1.195 0.901 0.837 0.800 0.600 CB 0.484 6 residues pruned to eliminate duplicates Z: 7 3.177 1.241 0.538 0.682 1.000 0.333 CB 0.575 7 residues pruned to eliminate duplicates Z: 10 3.973 1.524 0.441 0.182 0.889 0.556 CB 0.994 10 residues pruned to eliminate duplicates Z: 11 4.290 1.547 0.523 0.256 0.600 0.600 CA 1.268 11 residues pruned to eliminate duplicates Z: 9 6.435 1.592 0.611 0.274 0.875 0.625 CA 1.309 9 residues pruned to eliminate duplicates Z: 7 6.507 1.693 0.199 0.500 1.000 1.000 CA 1.309 7 residues pruned to eliminate duplicates Z: 8 7.849 1.594 0.471 0.444 1.000 0.571 CB 1.341 8 residues pruned to eliminate duplicates Z: 10 5.652 1.570 0.365 0.407 0.778 0.667 CB 1.246 10 residues pruned to eliminate duplicates Z: 7 8.190 1.627 0.652 0.562 1.000 0.833 CA 1.171 7 residues pruned to eliminate duplicates Z: 7 7.487 1.668 0.288 0.695 1.000 1.000 CB 1.191 7 residues pruned to eliminate duplicates Z: 6 2.781 1.472 0.258 0.481 0.800 0.400 CA 0.855 6 residues pruned to eliminate duplicates Z: 9 5.389 1.422 0.264 0.536 1.000 0.750 CB 1.023 5 residues pruned to eliminate duplicates Z: 6 4.444 1.325 0.584 0.677 1.000 0.800 CB 0.804 6 residues pruned to eliminate duplicates Z: 15 4.565 1.382 0.351 0.378 0.786 0.429 N 0.947 9 residues pruned to eliminate duplicates Z: 9 10.808 1.803 0.541 0.683 0.875 0.500 CA 1.329 9 residues pruned to eliminate duplicates Z: 11 8.876 1.752 0.623 0.457 0.900 0.300 CB 1.146 11 residues pruned to eliminate duplicates Z: 15 11.145 1.870 0.426 0.462 0.857 0.643 CB 1.355 15 residues pruned to eliminate duplicates Z: 8 10.072 1.875 0.505 0.557 0.857 0.571 CB 1.490 8 residues pruned to eliminate duplicates Z: 16 14.144 1.879 0.534 0.462 0.933 0.733 CB 1.410 16 residues pruned to eliminate duplicates Z: 24 13.154 1.846 0.377 0.408 0.913 0.522 CB 1.300 24 residues pruned to eliminate duplicates Z: 17 13.020 1.877 0.368 0.432 0.875 0.688 CB 1.555 17 residues pruned to eliminate duplicates Z: 17 12.755 1.867 0.337 0.415 0.938 0.625 CB 1.488 17 residues pruned to eliminate duplicates Z: 16 12.428 1.922 0.343 0.397 0.933 0.667 CB 1.485 16 residues pruned to eliminate duplicates Z: 15 10.773 1.889 0.416 0.392 0.857 0.643 CB 1.408 15 residues pruned to eliminate duplicates Z: 15 12.097 1.840 0.394 0.505 0.929 0.714 CB 1.350 15 residues pruned to eliminate duplicates Z: 21 7.624 1.759 0.289 0.337 0.800 0.550 CB 1.123 21 residues pruned to eliminate duplicates Z: 12 9.155 1.957 0.295 0.489 0.818 0.727 CB 1.346 12 residues pruned to eliminate duplicates Z: 15 15.190 1.865 0.652 0.645 0.929 0.643 CB 1.240 14 residues pruned to eliminate duplicates Z: 6 3.815 1.637 0.332 0.392 1.000 0.400 CB 0.877 6 residues pruned to eliminate duplicates Z: 12 15.113 1.955 0.504 0.686 0.909 0.909 CB 1.438 16 residues pruned to eliminate duplicates Z: 9 4.384 1.428 0.679 0.288 0.750 0.375 CB 1.094 9 residues pruned to eliminate duplicates Z: 13 10.611 1.866 0.461 0.492 0.833 0.583 CB 1.360 13 residues pruned to eliminate duplicates Z: 16 22.508 2.027 0.888 0.565 1.000 0.667 CB 1.426 19 residues pruned to eliminate duplicates Z: 6 12.099 1.859 0.976 0.457 1.000 0.600 CA 1.539 6 residues pruned to eliminate duplicates Z: 16 19.624 1.996 0.998 0.453 0.933 0.733 CB 1.428 16 residues pruned to eliminate duplicates Z: 17 21.146 1.985 0.874 0.525 0.938 0.750 CB 1.479 17 residues pruned to eliminate duplicates Z: 24 15.842 1.785 0.889 0.400 0.870 0.522 CB 1.251 24 residues pruned to eliminate duplicates Z: 18 19.732 1.981 1.061 0.597 0.941 0.588 CB 1.135 18 residues pruned to eliminate duplicates Z: 15 24.860 2.097 1.058 0.603 1.000 0.714 CB 1.396 15 residues pruned to eliminate duplicates Z: 19 14.962 1.898 0.925 0.465 0.833 0.778 CB 1.201 19 residues pruned to eliminate duplicates Z: 22 18.223 1.883 0.831 0.470 0.952 0.762 CB 1.248 15 residues pruned to eliminate duplicates Z: 6 5.434 1.546 0.595 0.282 1.000 0.600 N 1.261 Z: 7 10.266 1.784 0.969 0.584 0.833 0.500 CB 1.321 7 residues pruned to eliminate duplicates Z: 7 7.373 2.004 0.848 0.331 0.833 0.667 CB 1.174 8 residues pruned to eliminate duplicates Z: 8 4.854 1.593 0.494 0.477 0.714 0.143 CA 1.105 8 residues pruned to eliminate duplicates Z: 15 13.254 1.928 0.484 0.431 1.000 0.643 CB 1.329 15 residues pruned to eliminate duplicates Z: 15 11.677 1.918 0.264 0.414 1.000 0.786 CB 1.409 15 residues pruned to eliminate duplicates Z: 15 11.531 1.916 0.336 0.375 0.929 0.429 CB 1.482 15 residues pruned to eliminate duplicates Z: 12 10.757 1.845 0.668 0.454 0.818 0.636 CB 1.350 12 residues pruned to eliminate duplicates Z: 15 11.641 1.848 0.421 0.438 0.929 0.571 CB 1.360 15 residues pruned to eliminate duplicates Z: 15 12.336 1.751 0.649 0.498 0.929 0.714 CB 1.232 15 residues pruned to eliminate duplicates Z: 15 10.772 1.927 0.509 0.399 0.857 0.643 CB 1.285 15 residues pruned to eliminate duplicates Z: 10 11.115 1.962 0.803 0.431 0.889 0.556 CB 1.265 10 residues pruned to eliminate duplicates Z: 15 8.597 1.782 0.445 0.281 0.857 0.643 CB 1.333 15 residues pruned to eliminate duplicates Z: 31 19.192 1.871 0.555 0.529 0.867 0.567 CB 1.350 31 residues pruned to eliminate duplicates Z: 10 11.885 1.854 0.927 0.549 0.889 0.667 CB 1.189 10 residues pruned to eliminate duplicates Z: 17 9.927 1.821 0.422 0.359 0.875 0.500 CB 1.275 13 residues pruned to eliminate duplicates Z: 13 14.488 1.739 0.774 0.510 0.917 0.333 CB 1.465 13 residues pruned to eliminate duplicates Z: 23 18.640 1.890 0.723 0.527 0.955 0.455 CB 1.244 23 residues pruned to eliminate duplicates Z: 46 23.086 1.909 0.601 0.556 0.911 0.600 CB 1.170 46 residues pruned to eliminate duplicates Z: 11 10.758 1.523 0.637 0.731 0.900 0.500 CB 1.232 11 residues pruned to eliminate duplicates Z: 9 9.767 1.775 0.887 0.435 0.750 0.375 N 1.469 9 residues pruned to eliminate duplicates Z: 13 10.401 1.830 0.580 0.348 0.917 0.500 CB 1.335 13 residues pruned to eliminate duplicates Z: 26 18.300 1.916 0.487 0.482 0.920 0.600 CB 1.421 26 residues pruned to eliminate duplicates Z: 34 13.206 1.791 0.531 0.442 0.758 0.242 CB 1.175 34 residues pruned to eliminate duplicates Z: 26 18.701 1.877 0.522 0.501 0.880 0.520 CB 1.486 26 residues pruned to eliminate duplicates Z: 27 15.722 1.803 0.599 0.457 0.808 0.346 CB 1.383 27 residues pruned to eliminate duplicates Z: 27 18.866 1.869 0.532 0.535 0.846 0.462 CB 1.476 27 residues pruned to eliminate duplicates Z: 45 22.613 1.875 0.536 0.459 0.909 0.545 CB 1.357 45 residues pruned to eliminate duplicates Z: 30 16.758 1.864 0.465 0.508 0.897 0.517 CB 1.261 30 residues pruned to eliminate duplicates Z: 38 24.431 1.914 0.521 0.598 0.919 0.595 CB 1.367 38 residues pruned to eliminate duplicates Z: 51 24.661 1.865 0.487 0.461 0.940 0.520 CB 1.391 51 residues pruned to eliminate duplicates Z: 27 22.991 1.877 0.518 0.615 0.962 0.654 CB 1.476 29 residues pruned to eliminate duplicates Z: 17 15.745 2.009 0.515 0.811 0.875 0.688 CB 1.128 17 residues pruned to eliminate duplicates Z: 26 17.509 1.867 0.461 0.519 0.920 0.520 CB 1.370 26 residues pruned to eliminate duplicates Z: 17 17.165 1.869 0.597 0.772 0.875 0.562 CB 1.292 17 residues pruned to eliminate duplicates Z: 29 19.218 1.955 0.477 0.574 0.929 0.464 CB 1.262 29 residues pruned to eliminate duplicates Z: 45 27.886 1.964 0.583 0.533 0.909 0.500 CB 1.439 45 residues pruned to eliminate duplicates Z: 32 21.792 1.956 0.395 0.608 0.903 0.548 CB 1.433 32 residues pruned to eliminate duplicates Z: 29 19.542 1.848 0.387 0.548 0.964 0.643 CB 1.427 29 residues pruned to eliminate duplicates Z: 47 25.723 1.930 0.463 0.579 0.935 0.609 CB 1.332 47 residues pruned to eliminate duplicates Z: 53 22.829 1.842 0.576 0.500 0.865 0.442 CB 1.261 53 residues pruned to eliminate duplicates Z: 36 23.878 1.943 0.626 0.539 0.971 0.486 CB 1.266 36 residues pruned to eliminate duplicates Z: 32 19.972 1.954 0.325 0.567 0.903 0.613 CB 1.437 32 residues pruned to eliminate duplicates Z: 25 21.491 1.981 0.481 0.614 0.958 0.458 CB 1.401 25 residues pruned to eliminate duplicates Z: 51 24.550 1.924 0.437 0.503 0.920 0.600 CB 1.361 51 residues pruned to eliminate duplicates Z: 33 22.809 1.979 0.634 0.583 0.938 0.531 CB 1.228 33 residues pruned to eliminate duplicates Z: 50 27.770 1.925 0.604 0.512 0.918 0.551 CB 1.382 52 residues pruned to eliminate duplicates Z: 22 23.347 1.962 0.600 0.737 0.952 0.762 CA 1.377 22 residues pruned to eliminate duplicates Z: 47 26.735 1.951 0.605 0.535 0.891 0.565 CB 1.365 47 residues pruned to eliminate duplicates Z: 46 26.271 1.931 0.623 0.547 0.911 0.667 CB 1.310 46 residues pruned to eliminate duplicates Z: 32 23.652 1.927 0.543 0.633 0.903 0.613 CB 1.396 32 residues pruned to eliminate duplicates Z: 32 25.650 1.945 0.613 0.596 0.935 0.613 CB 1.431 36 residues pruned to eliminate duplicates Z: 6 2.306 1.346 0.422 0.260 0.600 0.600 CA 1.182 6 residues pruned to eliminate duplicates Z: 46 23.776 1.888 0.560 0.506 0.911 0.667 CB 1.313 47 residues pruned to eliminate duplicates Z: 6 7.340 1.702 0.328 0.563 1.000 0.600 CA 1.366 6 residues pruned to eliminate duplicates Z: 30 23.934 2.028 0.503 0.573 0.931 0.483 CB 1.459 30 residues pruned to eliminate duplicates Z: 38 23.173 1.946 0.531 0.511 0.919 0.595 CB 1.376 38 residues pruned to eliminate duplicates Z: 36 21.910 1.984 0.514 0.519 0.886 0.600 CB 1.367 36 residues pruned to eliminate duplicates Z: 7 6.047 1.817 0.292 0.539 1.000 0.667 CB 1.013 4 residues pruned to eliminate duplicates 6 1.660 1.358 0.531 0.197 0.600 0.400 N 0.853 ? Z: 12 11.154 1.594 0.573 0.824 0.909 0.545 CB 1.114 12 residues pruned to eliminate duplicates Z: 11 12.025 1.650 0.578 0.716 1.000 0.600 CB 1.201 11 residues pruned to eliminate duplicates Z: 12 12.086 1.649 0.719 0.618 0.909 0.455 CB 1.265 12 residues pruned to eliminate duplicates Z: 12 10.229 1.699 0.679 0.647 0.818 0.455 CB 1.152 12 residues pruned to eliminate duplicates Z: 12 8.359 1.672 0.548 0.646 0.727 0.364 CB 1.168 12 residues pruned to eliminate duplicates Z: 12 17.372 1.692 0.650 0.854 1.000 0.818 O 1.386 12 residues pruned to eliminate duplicates Z: 10 15.986 1.709 0.878 0.917 1.000 0.667 CB 1.172 10 residues pruned to eliminate duplicates Z: 12 11.300 1.623 0.557 0.724 0.909 0.545 CB 1.212 12 residues pruned to eliminate duplicates Z: 15 14.704 1.612 0.777 0.733 1.000 0.643 CB 1.113 15 residues pruned to eliminate duplicates Z: 16 8.536 1.547 0.839 0.599 0.733 0.267 CB 0.961 16 residues pruned to eliminate duplicates Z: 14 16.700 1.700 0.882 0.766 0.923 0.538 CB 1.239 14 residues pruned to eliminate duplicates Z: 11 15.849 1.674 0.855 0.759 1.000 0.500 N 1.282 10 residues pruned to eliminate duplicates Z: 9 12.640 1.860 0.596 0.623 0.875 0.375 CB 1.531 9 residues pruned to eliminate duplicates Z: 15 13.067 1.802 0.474 0.530 0.857 0.429 CB 1.489 26 residues pruned to eliminate duplicates Z: 11 12.015 1.755 0.678 0.573 0.800 0.500 CB 1.502 Z: 10 14.540 1.714 0.751 0.775 1.000 0.556 CB 1.267 10 residues pruned to eliminate duplicates Z: 9 17.930 1.870 0.774 0.763 1.000 0.625 CB 1.514 11 residues pruned to eliminate duplicates Z: 11 14.090 1.763 0.651 0.686 0.900 0.300 CB 1.434 9 residues pruned to eliminate duplicates Z: 9 11.462 1.614 0.495 0.789 1.000 0.750 CB 1.304 7 residues pruned to eliminate duplicates Z: 10 12.603 1.648 0.612 0.854 1.000 0.778 CB 1.168 25 residues pruned to eliminate duplicates Z: 13 11.635 1.616 0.341 0.875 1.000 0.750 CB 1.128 11 residues pruned to eliminate duplicates Z: 12 10.286 1.664 0.441 0.828 0.909 0.545 CB 1.071 13 residues pruned to eliminate duplicates Z: 12 13.107 1.687 0.522 0.844 1.000 0.818 CB 1.146 12 residues pruned to eliminate duplicates Z: 11 9.307 1.674 0.540 0.735 0.900 0.600 CB 1.027 11 residues pruned to eliminate duplicates Z: 10 10.338 1.590 0.741 0.697 1.000 0.889 CB 1.040 10 residues pruned to eliminate duplicates Z: 13 9.541 1.516 0.599 0.787 0.917 0.750 CB 0.963 13 residues pruned to eliminate duplicates Z: 6 2.972 1.141 0.568 0.726 0.800 0.600 CB 0.757 Z: 7 5.030 1.360 0.639 0.740 1.000 0.500 CB 0.743 6 residues pruned to eliminate duplicates Z: 6 4.194 1.715 0.440 0.639 0.800 0.600 CB 0.833 Z: 19 10.634 1.772 0.490 0.382 0.833 0.611 CB 1.292 25 residues pruned to eliminate duplicates Z: 16 10.292 1.831 0.438 0.385 0.933 0.600 CB 1.223 16 residues pruned to eliminate duplicates Z: 21 12.156 1.670 0.642 0.356 0.950 0.600 CB 1.218 21 residues pruned to eliminate duplicates Z: 18 12.128 1.663 0.535 0.444 0.941 0.529 CB 1.297 18 residues pruned to eliminate duplicates Z: 12 8.638 2.007 0.384 0.569 0.818 0.636 CB 1.073 12 residues pruned to eliminate duplicates Z: 22 7.702 1.614 0.599 0.220 0.762 0.429 N 1.187 22 residues pruned to eliminate duplicates Z: 9 12.983 1.967 0.471 0.534 1.000 0.625 N 1.535 9 residues pruned to eliminate duplicates Z: 11 6.767 1.857 0.181 0.439 0.900 0.500 CB 1.155 11 residues pruned to eliminate duplicates Z: 8 4.272 1.797 0.330 0.246 1.000 0.857 CB 0.906 9 residues pruned to eliminate duplicates 6 1.452 1.517 0.971 0.150 0.400 0.200 CB 0.835 ? Z: 6 6.150 1.524 0.805 0.353 1.000 0.600 CA 1.172 Z: 6 3.940 1.505 0.644 0.306 0.800 0.400 CA 1.104 Z: 6 3.122 1.531 0.704 0.307 1.000 0.600 CA 0.663 12 residues pruned to eliminate duplicates Z: 13 9.492 1.957 0.435 0.427 0.833 0.667 CB 1.262 13 residues pruned to eliminate duplicates Z: 17 7.657 1.842 0.028 0.388 0.938 0.562 CB 1.215 17 residues pruned to eliminate duplicates Z: 15 9.875 1.938 0.376 0.472 0.786 0.643 CB 1.296 15 residues pruned to eliminate duplicates Z: 13 14.474 2.006 0.502 0.415 1.000 0.667 CB 1.515 29 residues pruned to eliminate duplicates 6 1.795 1.415 0.068 0.312 0.800 0.600 N 0.817 ? Z: 6 7.197 1.899 0.572 0.351 1.000 0.400 CB 1.267 5 residues pruned to eliminate duplicates Z: 7 5.478 1.362 1.053 0.448 1.000 0.667 CB 0.844 7 residues pruned to eliminate duplicates Z: 9 4.560 1.363 0.371 0.675 0.875 0.500 CB 0.840 8 residues pruned to eliminate duplicates 6 1.560 1.312 0.681 0.302 0.600 0.400 CB 0.658 ? Z: 8 3.818 1.298 0.442 0.829 0.857 0.857 O 0.677 8 residues pruned to eliminate duplicates Z: 6 2.906 1.255 0.089 0.868 1.000 1.000 CB 0.695 6 residues pruned to eliminate duplicates Z: 8 6.962 1.398 0.730 0.827 1.000 0.571 CB 0.820 9 residues pruned to eliminate duplicates Z: 6 4.540 1.347 0.434 0.839 1.000 0.600 CB 0.785 6 residues pruned to eliminate duplicates Z: 12 7.869 1.779 0.564 0.594 0.818 0.727 CB 0.953 12 residues pruned to eliminate duplicates Z: 27 16.865 1.838 0.606 0.560 0.885 0.615 CB 1.195 48 residues pruned to eliminate duplicates Z: 6 3.946 1.493 0.833 0.297 0.800 0.600 CA 1.011 6 residues pruned to eliminate duplicates Z: 14 9.305 1.787 0.759 0.481 0.923 0.615 CB 0.907 14 residues pruned to eliminate duplicates Z: 14 11.766 1.698 0.779 0.612 0.769 0.538 CB 1.264 14 residues pruned to eliminate duplicates Z: 15 11.375 1.813 0.794 0.430 0.857 0.500 CB 1.172 15 residues pruned to eliminate duplicates Z: 13 7.543 1.844 0.796 0.467 0.750 0.583 CB 0.906 13 residues pruned to eliminate duplicates Z: 13 10.525 1.843 0.715 0.478 0.833 0.667 CB 1.180 13 residues pruned to eliminate duplicates Z: 12 13.335 1.848 1.014 0.520 0.909 0.636 CB 1.165 12 residues pruned to eliminate duplicates Z: 8 7.807 1.675 0.397 0.608 1.000 0.714 CB 1.138 8 residues pruned to eliminate duplicates Z: 6 3.147 1.292 0.223 0.455 1.000 0.800 CB 0.932 6 residues pruned to eliminate duplicates Z: 7 6.782 1.729 0.216 0.627 1.000 0.667 CB 1.168 7 residues pruned to eliminate duplicates Z: 8 5.923 1.506 0.316 0.613 1.000 0.571 CB 1.015 7 residues pruned to eliminate duplicates 794 residues left after pruning, divided into chains as follows: A: 8 B: 8 C: 7 D: 9 E: 7 F: 28 G: 37 H: 9 I: 13 J: 16 K: 6 L: 7 M: 83 N: 71 O: 63 P: 17 Q: 34 R: 27 S: 13 T: 26 U: 31 V: 8 W: 6 X: 12 Y: 17 Z: 44 Z: 49 Z: 13 Z: 10 Z: 12 Z: 7 Z: 23 Z: 34 Z: 8 Z: 23 Z: 8 CC for partial structure against native data = 30.91 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.459, Connect. = 0.666 for dens.mod. cycle 1 = 0.300, Contrast = 0.535, Connect. = 0.695 for dens.mod. cycle 2 = 0.300, Contrast = 0.629, Connect. = 0.726 for dens.mod. cycle 3 = 0.300, Contrast = 0.644, Connect. = 0.730 for dens.mod. cycle 4 = 0.300, Contrast = 0.656, Connect. = 0.733 for dens.mod. cycle 5 = 0.300, Contrast = 0.661, Connect. = 0.735 for dens.mod. cycle 6 = 0.300, Contrast = 0.665, Connect. = 0.737 for dens.mod. cycle 7 = 0.300, Contrast = 0.667, Connect. = 0.738 for dens.mod. cycle 8 = 0.300, Contrast = 0.669, Connect. = 0.739 for dens.mod. cycle 9 = 0.300, Contrast = 0.670, Connect. = 0.740 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 4108 peaks > 0.5 sigma used to seed fragment search Space for about 1615 unique residues taking solvent into account 1098 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 11.017 1.740 0.392 0.821 1.000 0.667 N 1.406 B: 24 18.386 1.901 0.498 0.599 0.913 0.652 CB 1.342 C: 9 11.622 1.968 0.378 0.599 1.000 0.750 CA 1.379 D: 15 17.855 2.020 0.709 0.639 0.929 0.786 CB 1.307 E: 7 10.307 1.850 0.462 0.765 0.833 0.500 CB 1.477 6 residues pruned to eliminate duplicates F: 17 15.575 1.695 0.654 0.767 0.875 0.688 CB 1.252 G: 8 7.295 1.445 0.478 0.812 1.000 0.714 CB 0.984 H: 14 9.161 1.874 0.751 0.287 0.769 0.462 CB 1.280 9 residues pruned to eliminate duplicates I: 10 6.431 1.713 0.689 0.356 0.778 0.333 CB 1.112 J: 12 10.360 1.844 0.318 0.515 0.909 0.636 CB 1.392 K: 9 19.790 1.897 0.755 0.916 1.000 1.000 N 1.484 L: 7 10.752 1.792 0.393 0.859 1.000 0.833 N 1.294 7 residues pruned to eliminate duplicates M: 12 8.224 1.884 0.671 0.829 0.727 0.636 CB 0.815 N: 15 29.064 1.988 0.927 0.838 1.000 0.786 CA 1.516 19 residues pruned to eliminate duplicates O: 13 26.856 2.132 0.967 0.840 1.000 0.917 CB 1.380 13 residues pruned to eliminate duplicates P: 8 15.048 1.804 0.729 0.829 0.857 0.714 N 1.601 8 residues pruned to eliminate duplicates Q: 23 21.327 1.969 0.431 0.690 1.000 0.773 CB 1.356 R: 11 11.547 1.979 0.468 0.460 1.000 0.700 CB 1.309 11 residues pruned to eliminate duplicates S: 12 21.083 2.127 0.387 0.917 1.000 1.000 CB 1.521 12 residues pruned to eliminate duplicates T: 15 17.241 1.977 0.553 0.805 0.857 0.714 CB 1.342 15 residues pruned to eliminate duplicates U: 15 20.540 1.911 0.829 0.842 0.929 0.786 CB 1.261 15 residues pruned to eliminate duplicates V: 12 17.043 1.928 0.845 0.901 0.909 0.636 CB 1.134 W: 8 8.888 2.014 0.230 0.507 1.000 0.857 CB 1.346 X: 38 21.985 1.905 0.434 0.575 0.973 0.730 CB 1.265 23 residues pruned to eliminate duplicates Y: 7 5.596 1.692 -0.016 0.812 1.000 0.833 CB 1.046 7 residues pruned to eliminate duplicates Z: 6 7.509 1.556 0.381 0.852 1.000 0.600 CB 1.156 6 residues pruned to eliminate duplicates Z: 18 15.719 1.885 0.481 0.820 0.941 0.706 CB 1.099 9 residues pruned to eliminate duplicates Z: 6 4.347 1.918 0.361 0.294 0.800 0.600 CB 1.171 6 residues pruned to eliminate duplicates Z: 10 15.224 1.959 0.693 0.645 0.889 0.778 N 1.503 Z: 15 17.712 1.920 0.781 0.785 1.000 0.429 CB 1.077 Z: 12 20.201 1.926 0.747 0.844 1.000 0.727 CB 1.347 12 residues pruned to eliminate duplicates Z: 6 4.907 1.719 0.465 0.535 0.800 0.400 CB 1.052 Z: 13 4.714 1.801 0.321 0.299 0.750 0.500 CB 0.955 Z: 15 19.114 2.038 0.480 0.845 1.000 0.929 CB 1.259 15 residues pruned to eliminate duplicates Z: 8 5.145 1.910 0.345 0.267 0.714 0.429 CB 1.382 Z: 23 13.048 1.943 0.580 0.442 0.773 0.455 CB 1.244 14 residues pruned to eliminate duplicates Z: 6 6.101 1.808 0.278 0.829 0.800 0.800 CA 1.111 6 residues pruned to eliminate duplicates Z: 9 7.124 1.911 0.656 0.885 1.000 0.875 CB 0.574 Z: 13 16.842 1.920 0.535 0.761 1.000 0.833 CB 1.309 13 residues pruned to eliminate duplicates Z: 42 24.779 1.962 0.595 0.527 0.927 0.659 CB 1.299 15 residues pruned to eliminate duplicates Z: 11 12.003 1.772 0.682 0.469 1.000 0.500 CB 1.314 Z: 15 16.401 1.773 0.691 0.849 0.857 0.643 CB 1.264 Z: 14 13.258 1.818 0.360 0.880 1.000 1.000 CB 1.079 Z: 8 13.567 1.953 0.682 0.833 1.000 0.857 CB 1.171 Z: 9 7.596 1.780 0.393 0.871 1.000 0.750 CB 0.790 Z: 16 14.492 1.719 0.368 0.855 0.933 0.667 CB 1.259 14 residues pruned to eliminate duplicates Z: 13 21.280 2.110 0.595 0.899 0.917 0.833 CB 1.423 13 residues pruned to eliminate duplicates Z: 13 17.459 1.929 0.156 0.906 1.000 0.917 CA 1.608 14 residues pruned to eliminate duplicates Z: 15 19.791 1.938 0.301 0.824 1.000 1.000 CB 1.585 15 residues pruned to eliminate duplicates Z: 6 7.260 1.884 0.311 0.858 1.000 0.800 CB 0.968 6 residues pruned to eliminate duplicates Z: 15 16.681 1.747 0.682 0.871 1.000 0.929 CB 1.106 15 residues pruned to eliminate duplicates Z: 6 7.411 1.911 0.728 0.434 0.800 0.800 CB 1.343 Z: 6 16.409 1.858 1.121 0.774 1.000 0.600 N 1.462 8 residues pruned to eliminate duplicates Z: 8 6.915 1.512 0.274 0.700 1.000 0.571 CB 1.131 Z: 10 17.357 1.850 0.647 0.847 1.000 0.889 CA 1.410 12 residues pruned to eliminate duplicates Z: 14 19.591 1.969 0.663 0.795 1.000 0.769 CB 1.281 14 residues pruned to eliminate duplicates Z: 13 13.168 1.840 0.541 0.627 0.917 0.583 CB 1.297 11 residues pruned to eliminate duplicates Z: 8 12.638 1.885 0.732 0.700 0.857 0.714 CB 1.423 8 residues pruned to eliminate duplicates Z: 10 3.752 1.795 0.153 0.509 0.667 0.444 CB 0.898 Z: 6 12.038 1.840 0.931 0.713 1.000 1.000 CA 1.249 Z: 9 8.378 1.625 0.909 0.535 0.750 0.625 CB 1.230 9 residues pruned to eliminate duplicates Z: 11 18.802 1.966 0.869 0.912 1.000 0.800 CB 1.146 12 residues pruned to eliminate duplicates Z: 8 8.475 1.723 0.112 0.824 0.857 0.857 N 1.473 8 residues pruned to eliminate duplicates Z: 15 11.198 1.863 0.360 0.458 1.000 0.643 CB 1.233 7 residues pruned to eliminate duplicates Z: 7 2.679 1.779 0.225 0.556 0.667 0.667 CB 0.713 Z: 14 24.962 2.097 0.708 0.897 0.923 0.769 CB 1.498 14 residues pruned to eliminate duplicates Z: 12 9.703 1.881 0.371 0.480 1.000 0.636 CB 1.157 8 residues pruned to eliminate duplicates Z: 22 17.633 1.914 0.430 0.641 0.905 0.714 CB 1.361 14 residues pruned to eliminate duplicates Z: 25 17.639 1.904 0.491 0.511 0.917 0.625 CB 1.369 14 residues pruned to eliminate duplicates Z: 13 12.632 1.725 0.411 0.585 1.000 0.583 N 1.382 Z: 20 11.944 1.853 0.582 0.388 0.947 0.526 CB 1.111 19 residues pruned to eliminate duplicates Z: 15 20.822 1.979 0.350 0.906 1.000 1.000 CA 1.481 15 residues pruned to eliminate duplicates Z: 13 11.773 1.889 0.349 0.858 0.917 0.667 CB 1.071 12 residues pruned to eliminate duplicates Z: 6 5.153 1.486 0.556 0.779 0.800 0.600 N 0.974 Z: 7 18.712 2.062 0.690 0.879 1.000 1.000 CA 1.590 7 residues pruned to eliminate duplicates Z: 15 21.299 1.945 0.512 0.894 0.929 0.714 CB 1.496 15 residues pruned to eliminate duplicates Z: 9 7.848 1.902 0.435 0.511 0.750 0.500 CB 1.341 13 residues pruned to eliminate duplicates Z: 14 24.948 1.943 0.811 0.848 1.000 0.923 N 1.459 14 residues pruned to eliminate duplicates Z: 30 19.443 1.900 0.512 0.517 1.000 0.552 CB 1.235 22 residues pruned to eliminate duplicates Z: 11 13.570 2.004 0.531 0.577 1.000 0.700 CB 1.299 10 residues pruned to eliminate duplicates Z: 43 23.724 1.933 0.552 0.533 0.905 0.571 CB 1.305 43 residues pruned to eliminate duplicates Z: 14 6.844 1.705 0.613 0.367 0.769 0.538 CB 1.035 Z: 17 19.940 2.060 0.722 0.430 0.938 0.562 CB 1.611 15 residues pruned to eliminate duplicates Z: 41 20.542 1.906 0.603 0.441 0.875 0.550 CB 1.291 41 residues pruned to eliminate duplicates Z: 12 7.462 1.913 0.197 0.756 0.818 0.636 CB 0.955 12 residues pruned to eliminate duplicates Z: 14 19.382 1.955 0.636 0.838 0.923 0.923 CB 1.361 14 residues pruned to eliminate duplicates Z: 7 11.212 1.755 0.489 0.791 1.000 0.667 CB 1.356 7 residues pruned to eliminate duplicates Z: 12 6.340 1.720 0.350 0.369 0.909 0.455 CB 1.042 Z: 8 14.576 1.949 0.734 0.747 1.000 0.571 CB 1.308 8 residues pruned to eliminate duplicates Z: 14 22.644 1.846 0.577 0.914 1.000 0.846 CA 1.526 14 residues pruned to eliminate duplicates Z: 10 14.948 1.839 0.588 0.781 1.000 0.667 CB 1.332 8 residues pruned to eliminate duplicates Z: 14 17.389 1.827 1.083 0.793 0.923 0.692 CB 1.062 14 residues pruned to eliminate duplicates Z: 7 7.423 1.764 0.575 0.384 0.833 0.333 N 1.480 6 residues pruned to eliminate duplicates Z: 15 17.234 1.761 0.475 0.887 1.000 0.786 CB 1.278 15 residues pruned to eliminate duplicates Z: 17 18.872 1.842 0.457 0.795 0.938 0.812 CB 1.448 17 residues pruned to eliminate duplicates Z: 9 5.142 1.704 0.327 0.319 0.750 0.375 CB 1.309 9 residues pruned to eliminate duplicates Z: 7 12.495 1.771 1.038 0.806 1.000 0.500 CA 1.082 7 residues pruned to eliminate duplicates Z: 9 6.240 1.520 0.561 0.720 0.750 0.750 CB 1.016 9 residues pruned to eliminate duplicates Z: 14 3.993 1.619 0.327 0.297 0.692 0.385 CB 0.935 Z: 11 9.489 1.898 0.545 0.526 1.000 0.700 CB 0.998 12 residues pruned to eliminate duplicates Z: 16 13.862 1.735 0.469 0.865 0.867 0.733 CB 1.187 16 residues pruned to eliminate duplicates Z: 8 8.690 1.795 0.719 0.651 0.857 0.857 CB 1.079 8 residues pruned to eliminate duplicates Z: 12 14.918 1.645 0.653 0.799 0.909 0.545 CB 1.400 Z: 12 10.942 1.714 0.451 0.852 0.818 0.727 CB 1.199 12 residues pruned to eliminate duplicates Z: 14 13.033 1.799 0.370 0.884 1.000 0.846 CB 1.060 11 residues pruned to eliminate duplicates Z: 7 3.814 1.679 0.047 0.473 0.833 0.500 CB 1.093 Z: 8 8.386 1.772 0.594 0.533 0.857 0.714 O 1.266 8 residues pruned to eliminate duplicates Z: 6 5.584 1.606 0.310 0.797 1.000 0.600 CB 0.915 Z: 10 9.171 1.980 0.198 0.547 0.889 0.667 CB 1.385 12 residues pruned to eliminate duplicates Z: 8 5.947 1.559 0.180 0.767 0.857 0.286 CB 1.125 8 residues pruned to eliminate duplicates Z: 8 2.079 1.785 -0.138 0.282 0.857 0.429 CB 0.762 8 residues pruned to eliminate duplicates Z: 14 25.379 1.932 0.788 0.844 1.000 0.615 CB 1.516 14 residues pruned to eliminate duplicates Z: 8 13.955 1.977 0.498 0.719 1.000 0.714 CB 1.461 8 residues pruned to eliminate duplicates Z: 15 13.757 1.815 0.380 0.741 0.857 0.714 CB 1.380 15 residues pruned to eliminate duplicates Z: 16 8.242 1.702 0.671 0.467 0.800 0.733 CB 0.966 Z: 6 4.858 1.719 0.155 0.623 0.800 0.800 CA 1.218 Z: 10 10.379 1.690 0.441 0.649 1.000 0.556 CB 1.237 9 residues pruned to eliminate duplicates Z: 14 16.098 1.782 0.714 0.873 0.923 0.692 CB 1.153 13 residues pruned to eliminate duplicates Z: 6 2.371 1.542 0.396 0.296 0.600 0.400 CB 1.031 Z: 8 3.219 1.480 0.200 0.531 0.714 0.286 CB 0.930 8 residues pruned to eliminate duplicates Z: 15 23.378 1.970 1.055 0.886 0.929 0.571 CB 1.199 15 residues pruned to eliminate duplicates Z: 6 4.213 1.631 0.423 0.381 0.800 0.600 CB 1.151 Z: 46 31.188 1.947 0.753 0.557 0.956 0.578 CB 1.348 41 residues pruned to eliminate duplicates Z: 7 7.512 1.769 0.484 0.818 0.833 0.667 CB 1.064 4 residues pruned to eliminate duplicates Z: 13 9.586 1.662 0.430 0.822 1.000 0.500 CB 0.881 Z: 15 17.774 1.931 0.317 0.804 1.000 0.857 CB 1.432 15 residues pruned to eliminate duplicates Z: 48 22.803 1.877 0.565 0.524 0.894 0.553 CB 1.237 48 residues pruned to eliminate duplicates Z: 8 10.510 1.839 0.686 0.492 1.000 0.714 CB 1.292 Z: 8 13.591 1.729 0.680 0.757 1.000 0.571 N 1.407 9 residues pruned to eliminate duplicates Z: 9 8.032 1.745 0.421 0.820 1.000 0.625 CB 0.868 9 residues pruned to eliminate duplicates Z: 15 17.091 1.700 0.440 0.810 1.000 0.643 CB 1.424 Z: 16 18.545 1.988 0.722 0.500 1.000 0.400 CB 1.400 16 residues pruned to eliminate duplicates Z: 7 7.759 1.875 0.502 0.530 0.833 0.500 CB 1.311 7 residues pruned to eliminate duplicates Z: 13 16.709 1.903 0.493 0.876 0.917 0.750 CB 1.345 13 residues pruned to eliminate duplicates Z: 15 16.976 1.823 0.320 0.861 1.000 0.786 CB 1.385 15 residues pruned to eliminate duplicates Z: 30 19.142 1.946 0.615 0.537 0.897 0.552 CB 1.217 25 residues pruned to eliminate duplicates Z: 13 13.163 1.845 0.716 0.787 0.917 0.667 CB 1.017 13 residues pruned to eliminate duplicates Z: 13 12.669 1.766 0.627 0.850 0.917 0.667 CB 1.029 12 residues pruned to eliminate duplicates Z: 23 13.946 1.744 0.584 0.437 0.864 0.727 CB 1.330 25 residues pruned to eliminate duplicates Z: 8 3.902 1.631 0.038 0.591 1.000 0.714 CB 0.798 Z: 9 9.389 1.743 0.485 0.567 0.875 0.625 CB 1.373 9 residues pruned to eliminate duplicates Z: 18 22.319 1.963 0.663 0.801 0.941 0.588 CB 1.354 18 residues pruned to eliminate duplicates Z: 14 18.887 1.842 0.646 0.851 0.923 0.692 CB 1.385 12 residues pruned to eliminate duplicates Z: 15 20.411 1.945 0.725 0.787 0.857 0.500 N 1.474 15 residues pruned to eliminate duplicates Z: 16 19.189 1.817 0.858 0.826 0.867 0.667 CB 1.276 16 residues pruned to eliminate duplicates Z: 14 19.013 1.860 0.407 0.894 1.000 0.923 CB 1.446 14 residues pruned to eliminate duplicates Z: 13 14.624 1.911 0.711 0.760 1.000 0.750 CB 1.025 13 residues pruned to eliminate duplicates Z: 10 11.809 1.782 0.639 0.774 1.000 0.444 CB 1.058 Z: 9 8.510 1.412 0.721 0.739 1.000 0.500 CB 0.999 6 residues pruned to eliminate duplicates Z: 13 15.990 1.770 0.522 0.857 0.917 0.833 CB 1.377 13 residues pruned to eliminate duplicates Z: 7 9.540 2.039 0.242 0.681 1.000 0.667 CB 1.302 7 residues pruned to eliminate duplicates Z: 13 14.616 1.886 0.931 0.805 0.917 0.667 CB 0.968 13 residues pruned to eliminate duplicates Z: 8 9.790 1.545 1.028 0.788 0.857 0.571 CB 1.070 Z: 6 7.462 1.694 0.639 0.733 0.800 0.600 N 1.218 6 residues pruned to eliminate duplicates Z: 9 7.303 1.428 1.031 0.754 0.750 0.625 CB 0.947 8 residues pruned to eliminate duplicates Z: 8 9.079 1.637 0.510 0.693 1.000 0.714 CB 1.164 Z: 10 9.214 1.856 0.403 0.560 0.889 0.667 CB 1.252 10 residues pruned to eliminate duplicates Z: 6 7.752 1.720 0.553 0.660 0.800 0.600 O 1.399 6 residues pruned to eliminate duplicates Z: 15 6.751 1.839 0.441 0.461 0.714 0.571 CB 0.992 8 residues pruned to eliminate duplicates Z: 11 17.720 1.763 0.871 0.875 1.000 0.800 CB 1.235 Z: 11 5.165 1.784 0.187 0.359 0.800 0.700 CB 1.122 11 residues pruned to eliminate duplicates Z: 10 11.865 1.740 0.384 0.792 1.000 0.667 CB 1.270 10 residues pruned to eliminate duplicates Z: 6 7.014 1.730 0.092 0.691 1.000 0.600 CB 1.394 Z: 8 8.052 1.853 0.239 0.478 1.000 0.857 CB 1.355 Z: 10 6.391 1.678 0.613 0.340 0.889 0.667 CB 1.054 7 residues pruned to eliminate duplicates Z: 10 6.478 1.760 0.390 0.507 0.889 0.667 CB 0.986 10 residues pruned to eliminate duplicates Z: 7 12.958 1.610 1.250 0.773 1.000 0.667 CA 1.147 8 residues pruned to eliminate duplicates Z: 11 3.909 1.547 0.224 0.420 0.800 0.500 CB 0.887 11 residues pruned to eliminate duplicates Z: 6 4.312 1.569 0.364 0.530 0.800 0.800 O 1.094 Z: 16 15.243 1.782 0.705 0.613 0.933 0.533 CB 1.247 15 residues pruned to eliminate duplicates Z: 11 9.302 1.900 0.668 0.480 0.800 0.600 CB 1.184 Z: 14 14.062 1.743 0.426 0.836 0.923 0.769 CB 1.273 15 residues pruned to eliminate duplicates Z: 25 13.528 1.795 0.400 0.495 0.917 0.500 CB 1.205 22 residues pruned to eliminate duplicates Z: 7 6.890 1.942 0.410 0.556 0.667 0.667 CB 1.459 7 residues pruned to eliminate duplicates Z: 15 18.038 1.736 0.572 0.851 0.929 0.571 CB 1.408 14 residues pruned to eliminate duplicates Z: 18 14.894 1.756 0.755 0.597 0.882 0.529 CB 1.212 Z: 11 20.162 1.851 0.793 0.899 1.000 0.800 CB 1.374 11 residues pruned to eliminate duplicates Z: 12 12.169 1.721 0.389 0.822 1.000 0.636 CB 1.161 12 residues pruned to eliminate duplicates Z: 12 5.683 1.581 0.567 0.431 0.909 0.636 CB 0.817 12 residues pruned to eliminate duplicates Z: 12 13.004 1.792 0.549 0.858 0.909 0.727 CB 1.144 12 residues pruned to eliminate duplicates Z: 12 13.973 2.015 0.515 0.678 0.909 0.727 CB 1.288 12 residues pruned to eliminate duplicates Z: 11 8.661 1.862 0.120 0.664 0.900 0.700 CB 1.254 Z: 13 16.703 1.761 0.741 0.889 1.000 0.917 CB 1.132 11 residues pruned to eliminate duplicates Z: 8 8.324 1.513 0.138 0.881 1.000 1.000 N 1.324 7 residues pruned to eliminate duplicates Z: 11 13.012 1.935 0.891 0.463 0.800 0.700 CB 1.460 11 residues pruned to eliminate duplicates Z: 13 15.074 1.881 0.645 0.801 0.833 0.500 CB 1.298 13 residues pruned to eliminate duplicates Z: 10 5.559 1.770 0.385 0.396 0.889 0.333 CB 0.950 10 residues pruned to eliminate duplicates Z: 14 12.702 1.820 0.262 0.881 1.000 0.923 CB 1.111 13 residues pruned to eliminate duplicates Z: 8 10.382 1.812 0.512 0.731 1.000 0.714 CB 1.164 Z: 7 15.055 1.771 0.715 0.889 1.000 1.000 CB 1.456 Z: 14 13.448 1.751 0.296 0.874 1.000 0.923 CB 1.196 14 residues pruned to eliminate duplicates Z: 15 16.739 1.828 0.875 0.490 0.929 0.643 CB 1.419 15 residues pruned to eliminate duplicates Z: 14 11.872 1.784 0.195 0.838 0.846 0.692 CB 1.364 13 residues pruned to eliminate duplicates Z: 15 16.836 1.855 0.412 0.854 0.929 0.786 CB 1.367 15 residues pruned to eliminate duplicates Z: 9 14.474 1.810 0.862 0.718 1.000 0.750 CB 1.247 13 residues pruned to eliminate duplicates Z: 14 18.585 1.841 0.345 0.882 1.000 0.769 CA 1.507 15 residues pruned to eliminate duplicates Z: 9 5.682 1.708 0.277 0.348 0.750 0.375 N 1.448 Z: 10 17.803 1.849 0.652 0.804 1.000 0.889 CB 1.489 10 residues pruned to eliminate duplicates Z: 14 12.752 1.816 0.536 0.769 1.000 0.462 CB 0.999 14 residues pruned to eliminate duplicates Z: 11 12.427 1.831 0.595 0.746 0.900 0.700 CB 1.200 Z: 10 5.355 1.692 0.687 0.373 0.778 0.333 CB 0.921 Z: 14 3.234 1.658 -0.038 0.307 0.769 0.462 CB 0.907 6 residues pruned to eliminate duplicates Z: 7 6.880 1.692 0.519 0.772 1.000 0.833 CB 0.860 7 residues pruned to eliminate duplicates Z: 15 20.727 1.942 0.869 0.758 0.929 0.500 CB 1.306 15 residues pruned to eliminate duplicates Z: 16 12.180 1.886 0.664 0.436 0.933 0.533 CB 1.147 15 residues pruned to eliminate duplicates Z: 8 4.042 1.563 0.534 0.348 0.714 0.571 CB 1.052 Z: 7 7.205 1.647 0.390 0.797 1.000 0.833 CB 0.990 Z: 39 19.192 1.900 0.683 0.538 0.868 0.605 CB 1.081 39 residues pruned to eliminate duplicates Z: 8 8.554 1.749 0.541 0.776 0.857 0.857 CB 1.096 8 residues pruned to eliminate duplicates Z: 9 6.075 1.892 0.440 0.304 0.750 0.375 CB 1.308 9 residues pruned to eliminate duplicates Z: 13 8.324 1.574 0.403 0.532 0.917 0.500 CB 1.150 14 residues pruned to eliminate duplicates Z: 13 10.644 1.660 0.846 0.393 0.833 0.417 CA 1.348 10 residues pruned to eliminate duplicates Z: 15 21.500 1.942 0.578 0.815 1.000 0.929 CB 1.426 15 residues pruned to eliminate duplicates Z: 13 15.375 1.800 0.726 0.612 0.917 0.583 CA 1.402 12 residues pruned to eliminate duplicates Z: 11 7.268 1.552 0.531 0.441 1.000 0.600 CB 1.028 Z: 8 7.853 1.638 0.549 0.656 1.000 1.000 CB 1.012 Z: 15 21.585 1.924 0.497 0.820 1.000 0.929 CB 1.517 15 residues pruned to eliminate duplicates Z: 25 18.782 1.823 0.639 0.541 0.958 0.583 CB 1.286 31 residues pruned to eliminate duplicates Z: 33 26.421 1.913 0.753 0.612 0.969 0.750 CB 1.293 33 residues pruned to eliminate duplicates Z: 25 19.217 1.809 0.524 0.636 0.958 0.542 CB 1.307 28 residues pruned to eliminate duplicates Z: 8 3.150 1.532 0.482 0.338 0.714 0.571 CB 0.875 Z: 14 13.480 1.913 0.622 0.486 0.923 0.615 CB 1.323 14 residues pruned to eliminate duplicates Z: 12 11.947 1.643 0.638 0.900 1.000 0.909 CB 0.956 Z: 7 6.061 1.932 0.217 0.750 0.833 0.833 CB 1.011 7 residues pruned to eliminate duplicates Z: 28 15.597 1.835 0.694 0.400 0.852 0.444 CB 1.260 27 residues pruned to eliminate duplicates Z: 7 3.572 1.647 0.437 0.612 0.667 0.667 CB 0.831 Z: 17 13.179 1.943 0.640 0.738 0.812 0.500 CB 1.027 17 residues pruned to eliminate duplicates Z: 7 2.111 1.530 0.199 0.146 0.833 0.333 CB 0.872 Z: 8 7.220 1.560 0.691 0.664 0.857 0.571 CA 1.037 8 residues pruned to eliminate duplicates Z: 41 17.250 1.863 0.449 0.471 0.925 0.600 CB 1.124 41 residues pruned to eliminate duplicates Z: 18 13.263 1.820 0.518 0.838 1.000 0.824 CB 0.870 9 residues pruned to eliminate duplicates Z: 6 2.636 1.389 -0.124 0.434 1.000 0.600 CB 1.038 Z: 15 21.709 1.925 0.497 0.833 1.000 0.786 CB 1.511 15 residues pruned to eliminate duplicates Z: 17 14.971 1.761 0.698 0.711 0.875 0.562 CB 1.182 12 residues pruned to eliminate duplicates Z: 11 12.352 1.800 0.592 0.702 0.900 0.700 CB 1.260 12 residues pruned to eliminate duplicates Z: 16 15.975 1.987 0.717 0.564 1.000 0.733 CB 1.137 16 residues pruned to eliminate duplicates Z: 13 6.061 1.640 0.149 0.710 0.917 0.500 CB 0.836 13 residues pruned to eliminate duplicates Z: 15 19.729 1.716 0.586 0.903 1.000 0.786 N 1.381 14 residues pruned to eliminate duplicates Z: 16 8.817 1.625 0.623 0.463 0.867 0.667 CB 1.034 21 residues pruned to eliminate duplicates 8 1.888 1.462 0.719 0.435 0.714 0.714 N 0.425 ? Z: 6 7.146 1.676 0.747 0.620 0.800 0.800 CB 1.218 Z: 15 17.902 1.903 0.688 0.791 1.000 0.714 CB 1.153 15 residues pruned to eliminate duplicates Z: 23 23.146 2.014 0.879 0.610 1.000 0.545 CB 1.174 23 residues pruned to eliminate duplicates Z: 11 10.210 1.962 0.230 0.509 0.900 0.700 CB 1.473 11 residues pruned to eliminate duplicates Z: 9 4.865 1.560 0.493 0.324 0.750 0.625 N 1.195 9 residues pruned to eliminate duplicates Z: 12 13.754 1.775 0.179 0.894 1.000 0.909 CA 1.422 12 residues pruned to eliminate duplicates Z: 11 8.151 1.849 0.466 0.368 0.900 0.700 CB 1.218 Z: 12 7.342 1.842 0.303 0.539 0.727 0.364 CB 1.222 12 residues pruned to eliminate duplicates Z: 9 12.479 1.656 0.817 0.863 1.000 0.375 CB 1.076 Z: 6 3.057 1.349 0.877 0.440 0.600 0.400 N 0.958 Z: 17 12.505 1.737 0.602 0.776 0.938 0.688 CB 0.939 20 residues pruned to eliminate duplicates Z: 11 15.781 1.679 0.700 0.838 1.000 0.700 CB 1.306 10 residues pruned to eliminate duplicates Z: 8 5.197 1.474 0.112 0.545 1.000 0.714 CB 1.146 Z: 13 13.609 1.652 0.642 0.813 1.000 0.667 CB 1.103 7 residues pruned to eliminate duplicates Z: 14 11.288 1.685 0.575 0.690 0.846 0.615 CB 1.172 14 residues pruned to eliminate duplicates Z: 17 13.288 1.691 0.415 0.791 0.938 0.625 CB 1.147 16 residues pruned to eliminate duplicates Z: 13 17.484 1.715 0.675 0.799 1.000 0.833 CB 1.353 13 residues pruned to eliminate duplicates Z: 15 13.019 1.883 0.311 0.810 0.929 0.571 CB 1.159 15 residues pruned to eliminate duplicates Z: 6 4.097 1.376 0.759 0.528 0.800 0.600 CB 0.921 Z: 33 20.364 1.840 0.729 0.503 0.969 0.594 CB 1.164 33 residues pruned to eliminate duplicates Z: 15 5.779 1.558 0.883 0.281 0.643 0.357 N 1.049 7 residues pruned to eliminate duplicates Z: 19 10.778 1.793 0.376 0.479 0.889 0.611 CB 1.183 18 residues pruned to eliminate duplicates Z: 15 21.576 1.867 0.782 0.905 1.000 0.714 CB 1.234 15 residues pruned to eliminate duplicates Z: 12 4.482 1.570 0.123 0.395 0.909 0.545 CB 0.943 Z: 10 4.801 1.358 0.703 0.368 0.778 0.556 N 1.025 Z: 23 11.706 1.745 0.319 0.592 0.864 0.636 CB 1.149 23 residues pruned to eliminate duplicates Z: 17 8.106 1.731 0.498 0.432 0.688 0.375 CB 1.220 17 residues pruned to eliminate duplicates Z: 6 2.963 1.624 -0.023 0.679 0.800 0.600 CB 0.885 Z: 24 15.106 1.783 0.674 0.415 0.870 0.609 CB 1.326 24 residues pruned to eliminate duplicates Z: 13 12.304 1.666 0.525 0.796 0.833 0.750 CB 1.294 13 residues pruned to eliminate duplicates Z: 8 7.780 1.647 0.694 0.798 0.714 0.571 CB 1.137 8 residues pruned to eliminate duplicates Z: 13 14.002 1.567 0.915 0.766 1.000 0.667 CB 1.064 9 residues pruned to eliminate duplicates Z: 6 9.290 1.751 0.691 0.729 1.000 0.800 CA 1.141 6 residues pruned to eliminate duplicates Z: 6 5.067 1.586 0.595 0.833 0.800 0.600 N 0.840 Z: 11 11.389 1.845 0.206 0.811 1.000 0.800 CA 1.235 9 residues pruned to eliminate duplicates Z: 10 7.446 1.919 0.276 0.521 0.889 0.444 CB 1.117 10 residues pruned to eliminate duplicates Z: 10 3.010 1.405 0.522 0.205 0.667 0.222 CB 0.998 Z: 11 5.111 1.823 0.277 0.442 0.900 0.600 CB 0.819 Z: 6 2.048 1.377 -0.100 0.569 0.800 0.600 CB 0.865 Z: 7 3.169 1.424 0.566 0.333 0.833 0.333 CB 0.836 Z: 8 6.099 1.618 0.138 0.726 1.000 0.429 CB 1.021 Z: 16 12.390 1.668 0.719 0.499 1.000 0.467 CB 1.117 13 residues pruned to eliminate duplicates Z: 15 14.889 1.810 0.572 0.869 0.929 0.714 CB 1.100 15 residues pruned to eliminate duplicates Z: 8 5.071 1.689 0.242 0.416 1.000 0.571 CB 0.997 8 residues pruned to eliminate duplicates Z: 39 17.770 1.867 0.434 0.547 0.868 0.632 CB 1.184 39 residues pruned to eliminate duplicates Z: 8 10.235 1.851 0.320 0.854 1.000 0.857 CB 1.169 16 residues pruned to eliminate duplicates Z: 10 9.991 1.627 0.329 0.678 1.000 0.556 CA 1.308 10 residues pruned to eliminate duplicates Z: 8 7.712 1.694 0.861 0.432 0.857 0.429 CB 1.157 Z: 16 5.386 1.596 0.679 0.501 0.733 0.533 CB 0.706 11 residues pruned to eliminate duplicates Z: 9 5.752 1.584 0.510 0.327 0.750 0.375 N 1.371 7 residues pruned to eliminate duplicates Z: 9 2.788 1.572 0.233 0.493 0.875 0.250 CB 0.585 Z: 23 8.126 1.576 0.184 0.374 0.955 0.500 CB 1.113 23 residues pruned to eliminate duplicates Z: 11 6.690 1.234 0.528 0.890 1.000 0.900 O 0.807 Z: 10 7.918 1.836 0.512 0.334 0.778 0.333 CB 1.466 10 residues pruned to eliminate duplicates Z: 11 4.144 1.848 0.184 0.323 0.800 0.700 CB 0.910 11 residues pruned to eliminate duplicates Z: 13 4.632 1.611 0.434 0.435 0.750 0.417 CB 0.825 11 residues pruned to eliminate duplicates Z: 11 7.106 1.712 0.474 0.500 0.800 0.500 CB 1.113 11 residues pruned to eliminate duplicates Z: 15 25.212 1.802 0.850 0.887 1.000 0.929 N 1.457 15 residues pruned to eliminate duplicates Z: 7 6.557 1.642 0.718 0.662 0.833 0.667 CB 0.980 8 residues pruned to eliminate duplicates Z: 10 4.264 1.697 0.291 0.388 0.778 0.444 CB 0.939 Z: 39 21.163 1.864 0.607 0.488 0.895 0.579 CB 1.296 39 residues pruned to eliminate duplicates Z: 8 8.335 1.751 0.793 0.346 0.857 0.571 CB 1.383 4 residues pruned to eliminate duplicates Z: 9 6.322 1.503 1.084 0.239 0.750 0.375 CB 1.288 Z: 11 7.475 1.747 0.380 0.862 1.000 0.600 CB 0.720 11 residues pruned to eliminate duplicates Z: 16 14.454 1.807 0.187 0.889 1.000 0.733 CB 1.253 16 residues pruned to eliminate duplicates Z: 7 4.676 1.705 0.540 0.630 0.667 0.667 CB 0.965 Z: 17 17.631 1.899 0.709 0.580 1.000 0.750 CB 1.258 17 residues pruned to eliminate duplicates Z: 6 3.135 1.614 -0.040 0.391 1.000 0.600 CB 1.015 Z: 16 16.580 1.774 0.756 0.642 0.933 0.733 CB 1.289 18 residues pruned to eliminate duplicates Z: 12 15.282 1.672 0.441 0.900 1.000 0.818 CB 1.365 12 residues pruned to eliminate duplicates Z: 15 22.439 1.919 0.840 0.764 1.000 0.571 CB 1.344 15 residues pruned to eliminate duplicates Z: 12 11.165 1.669 0.776 0.622 1.000 0.455 CB 1.012 6 residues pruned to eliminate duplicates Z: 21 16.295 1.914 0.494 0.421 1.000 0.650 CB 1.383 21 residues pruned to eliminate duplicates Z: 7 10.724 1.625 0.945 0.720 1.000 0.333 CA 1.136 16 residues pruned to eliminate duplicates Z: 6 4.102 1.722 0.253 0.805 1.000 0.600 CB 0.652 Z: 8 3.624 1.374 0.008 0.782 0.857 0.714 CA 0.900 8 residues pruned to eliminate duplicates Z: 17 9.498 1.688 0.621 0.494 0.812 0.750 CB 1.075 17 residues pruned to eliminate duplicates Z: 13 8.865 1.852 0.175 0.771 0.833 0.833 CB 1.111 13 residues pruned to eliminate duplicates Z: 18 11.488 1.595 0.540 0.691 0.882 0.706 CB 1.079 14 residues pruned to eliminate duplicates Z: 28 18.677 1.944 0.469 0.444 0.963 0.593 CB 1.385 28 residues pruned to eliminate duplicates Z: 12 8.032 1.903 0.231 0.566 1.000 0.727 CB 0.970 12 residues pruned to eliminate duplicates Z: 9 8.542 1.745 0.265 0.788 1.000 0.875 CB 1.062 9 residues pruned to eliminate duplicates Z: 8 3.947 1.680 0.033 0.331 0.857 0.429 CB 1.206 Z: 7 4.451 1.273 0.745 0.702 0.833 0.833 N 0.817 Z: 14 14.138 1.553 0.810 0.700 1.000 0.538 CB 1.162 14 residues pruned to eliminate duplicates Z: 7 4.901 1.693 0.400 0.693 0.833 0.500 CB 0.849 Z: 10 12.948 1.732 0.329 0.873 1.000 0.889 CA 1.365 10 residues pruned to eliminate duplicates Z: 11 12.492 1.766 0.685 0.595 0.900 0.500 CB 1.347 11 residues pruned to eliminate duplicates Z: 9 8.087 1.500 0.677 0.803 0.750 0.625 CB 1.163 16 residues pruned to eliminate duplicates Z: 11 4.329 1.449 0.294 0.229 0.800 0.600 N 1.252 Z: 6 2.461 1.577 0.210 0.439 0.600 0.400 CB 1.024 Z: 10 6.184 1.591 0.494 0.869 1.000 0.667 CB 0.634 9 residues pruned to eliminate duplicates Z: 17 13.160 1.666 0.559 0.797 0.812 0.688 CB 1.202 17 residues pruned to eliminate duplicates Z: 14 18.776 1.797 0.502 0.849 1.000 0.692 CB 1.429 15 residues pruned to eliminate duplicates Z: 14 3.038 1.369 0.565 0.090 0.615 0.462 CB 1.083 Z: 11 5.557 1.680 0.256 0.532 0.700 0.600 CB 1.154 11 residues pruned to eliminate duplicates Z: 8 3.191 1.739 0.514 0.800 0.857 0.714 CB 0.411 Z: 18 8.895 1.844 0.861 0.270 0.824 0.412 CB 0.992 18 residues pruned to eliminate duplicates Z: 6 8.875 1.630 0.563 0.871 1.000 1.000 CB 1.137 6 residues pruned to eliminate duplicates Z: 6 14.670 1.879 0.762 0.777 1.000 1.000 CB 1.552 Z: 11 8.689 1.829 0.441 0.445 1.000 0.500 CB 1.103 11 residues pruned to eliminate duplicates Z: 9 5.981 1.566 0.757 0.457 0.875 0.625 N 0.918 Z: 8 4.509 1.649 -0.004 0.489 1.000 0.571 N 1.050 Z: 6 2.658 1.589 -0.144 0.542 0.800 0.600 CB 1.049 Z: 6 6.441 1.539 0.805 0.841 1.000 1.000 CB 0.773 Z: 6 2.688 1.679 0.192 0.347 0.600 0.600 CB 1.182 Z: 17 8.593 1.722 0.606 0.303 0.750 0.375 CB 1.289 17 residues pruned to eliminate duplicates Z: 18 9.425 1.801 0.287 0.364 0.765 0.529 CB 1.494 18 residues pruned to eliminate duplicates Z: 9 6.574 1.798 0.477 0.482 1.000 0.875 CB 0.892 9 residues pruned to eliminate duplicates Z: 15 15.150 1.708 0.723 0.704 0.929 0.786 CA 1.231 15 residues pruned to eliminate duplicates Z: 9 12.845 1.802 0.578 0.791 1.000 0.625 CB 1.238 8 residues pruned to eliminate duplicates Z: 6 3.658 1.635 0.189 0.669 1.000 0.800 CB 0.720 Z: 37 17.861 1.786 0.426 0.573 0.944 0.667 CB 1.154 33 residues pruned to eliminate duplicates Z: 7 4.815 1.533 0.511 0.570 0.833 0.667 CB 0.952 Z: 14 20.945 2.016 0.559 0.913 1.000 1.000 CB 1.308 14 residues pruned to eliminate duplicates Z: 8 4.730 1.610 1.207 0.822 0.857 0.714 CB 0.444 Z: 8 2.238 1.166 0.569 0.330 0.857 0.286 CB 0.650 Z: 6 4.199 1.550 0.447 0.406 0.800 0.800 O 1.156 6 residues pruned to eliminate duplicates Z: 8 3.846 1.505 0.723 0.392 0.714 0.571 CB 0.880 Z: 18 7.611 1.646 0.385 0.391 0.765 0.471 CB 1.189 18 residues pruned to eliminate duplicates Z: 12 17.238 1.744 0.692 0.869 1.000 0.818 CB 1.286 12 residues pruned to eliminate duplicates Z: 9 7.136 1.763 0.182 0.555 0.875 0.500 CB 1.311 9 residues pruned to eliminate duplicates Z: 8 12.896 1.763 0.410 0.767 1.000 1.000 N 1.548 11 residues pruned to eliminate duplicates Z: 11 12.402 1.734 0.570 0.624 0.900 0.700 CB 1.425 Z: 14 6.858 1.597 0.464 0.442 0.769 0.462 CB 1.123 13 residues pruned to eliminate duplicates Z: 15 11.931 1.794 0.244 0.817 0.929 0.643 CB 1.168 15 residues pruned to eliminate duplicates Z: 17 8.968 1.640 0.430 0.508 0.812 0.562 CB 1.166 6 residues pruned to eliminate duplicates Z: 45 21.934 1.902 0.374 0.480 0.932 0.750 CB 1.385 43 residues pruned to eliminate duplicates Z: 8 4.576 1.596 0.779 0.476 0.714 0.429 CB 0.874 Z: 26 16.677 1.775 0.866 0.444 0.840 0.600 CB 1.270 36 residues pruned to eliminate duplicates Z: 13 15.633 2.025 0.509 0.758 1.000 0.750 CB 1.175 13 residues pruned to eliminate duplicates Z: 17 10.075 1.798 0.384 0.517 0.875 0.438 CB 1.137 17 residues pruned to eliminate duplicates Z: 20 4.213 1.501 0.153 0.338 0.789 0.474 CB 0.843 Z: 10 14.739 1.684 0.663 0.899 1.000 1.000 CB 1.255 9 residues pruned to eliminate duplicates Z: 26 13.576 1.743 0.693 0.469 0.760 0.440 CB 1.250 22 residues pruned to eliminate duplicates Z: 9 14.221 1.773 0.998 0.848 1.000 0.625 CB 1.052 9 residues pruned to eliminate duplicates Z: 7 4.671 1.669 0.268 0.602 0.833 0.833 CB 0.981 Z: 6 2.911 1.485 0.149 0.389 0.800 0.400 CB 1.072 Z: 13 19.054 1.724 0.896 0.863 1.000 0.500 CB 1.235 13 residues pruned to eliminate duplicates Z: 14 16.438 1.714 0.839 0.857 0.923 0.692 CB 1.155 14 residues pruned to eliminate duplicates Z: 7 7.098 1.897 0.639 0.550 0.833 0.667 CB 1.065 Z: 10 7.350 1.822 0.315 0.402 0.778 0.333 CB 1.458 10 residues pruned to eliminate duplicates Z: 8 6.151 1.757 0.132 0.830 1.000 0.714 CB 0.878 Z: 8 14.132 1.730 0.979 0.761 0.857 0.571 CB 1.444 8 residues pruned to eliminate duplicates Z: 12 4.943 1.634 0.437 0.274 0.818 0.545 CB 1.003 10 residues pruned to eliminate duplicates Z: 16 17.293 1.982 0.365 0.605 1.000 0.533 CB 1.493 16 residues pruned to eliminate duplicates Z: 9 4.853 1.700 0.014 0.407 0.875 0.375 CB 1.255 9 residues pruned to eliminate duplicates Z: 16 12.163 1.707 0.186 0.881 1.000 0.800 CB 1.123 15 residues pruned to eliminate duplicates Z: 13 6.613 1.683 0.220 0.633 0.750 0.500 CB 1.094 13 residues pruned to eliminate duplicates Z: 11 5.214 1.576 0.402 0.404 0.800 0.500 CB 1.031 11 residues pruned to eliminate duplicates Z: 8 9.629 1.496 0.558 0.738 1.000 0.714 O 1.262 6 residues pruned to eliminate duplicates Z: 14 16.994 1.877 0.888 0.810 0.923 0.615 CB 1.100 14 residues pruned to eliminate duplicates Z: 19 9.939 1.833 0.414 0.384 0.889 0.667 CB 1.150 19 residues pruned to eliminate duplicates Z: 16 14.186 1.700 0.457 0.830 0.933 0.800 CB 1.192 16 residues pruned to eliminate duplicates Z: 10 12.324 2.068 0.455 0.533 0.889 0.778 CB 1.486 10 residues pruned to eliminate duplicates Z: 9 3.511 1.374 0.201 0.494 0.750 0.375 O 1.009 Z: 9 10.175 1.779 0.734 0.715 1.000 0.625 CB 0.960 9 residues pruned to eliminate duplicates Z: 6 8.226 1.482 0.648 0.799 1.000 0.800 CB 1.159 6 1.676 1.569 0.432 0.860 1.000 1.000 CB 0.245 ? Z: 13 5.429 1.581 0.648 0.232 0.750 0.417 N 1.096 13 residues pruned to eliminate duplicates 8 1.910 1.357 0.393 0.451 0.857 0.429 CB 0.469 ? Z: 19 11.058 1.785 0.342 0.406 0.833 0.500 CA 1.442 13 residues pruned to eliminate duplicates Z: 15 14.907 1.765 0.428 0.866 1.000 0.714 CB 1.157 15 residues pruned to eliminate duplicates Z: 15 6.111 1.766 0.548 0.266 0.714 0.214 CB 1.092 Z: 8 2.866 1.609 0.023 0.299 0.857 0.429 CB 0.961 8 residues pruned to eliminate duplicates Z: 9 4.025 1.535 0.152 0.781 1.000 0.750 CB 0.628 Z: 44 15.791 1.809 0.385 0.437 0.884 0.512 CB 1.161 44 residues pruned to eliminate duplicates Z: 6 4.613 1.584 0.114 0.617 0.800 0.600 CB 1.308 Z: 7 7.542 1.847 0.261 0.721 1.000 0.667 CB 1.083 7 residues pruned to eliminate duplicates Z: 8 3.850 1.572 0.237 0.252 1.000 0.714 CB 0.994 5 residues pruned to eliminate duplicates Z: 11 15.331 1.823 0.607 0.871 1.000 0.800 CB 1.208 12 residues pruned to eliminate duplicates Z: 7 2.088 1.350 0.581 0.250 0.500 0.333 CB 1.065 Z: 18 17.409 1.644 0.847 0.726 1.000 0.588 CB 1.134 18 residues pruned to eliminate duplicates Z: 10 12.036 1.949 0.634 0.443 0.889 0.667 CB 1.502 Z: 7 3.025 1.634 0.493 0.275 0.500 0.333 N 1.307 Z: 25 13.017 1.672 0.501 0.563 0.958 0.667 CB 1.039 16 residues pruned to eliminate duplicates Z: 10 9.402 1.672 0.690 0.701 0.889 0.667 CB 1.039 10 residues pruned to eliminate duplicates Z: 10 8.389 1.775 0.451 0.487 0.889 0.667 CB 1.239 10 residues pruned to eliminate duplicates Z: 8 4.486 1.583 1.051 0.354 0.714 0.429 CB 0.856 Z: 15 14.623 1.654 0.542 0.802 1.000 0.857 CB 1.177 21 residues pruned to eliminate duplicates Z: 10 5.694 1.647 0.787 0.409 0.667 0.556 CB 1.065 Z: 28 15.587 1.862 0.517 0.612 0.852 0.704 CB 1.121 28 residues pruned to eliminate duplicates Z: 17 13.338 1.784 0.569 0.507 0.875 0.438 N 1.352 17 residues pruned to eliminate duplicates Z: 8 11.526 2.092 0.150 0.647 1.000 0.857 CB 1.579 8 residues pruned to eliminate duplicates Z: 11 12.301 1.831 0.334 0.560 1.000 0.700 CB 1.503 8 residues pruned to eliminate duplicates Z: 8 5.040 1.625 0.147 0.584 0.857 0.714 CB 1.100 8 residues pruned to eliminate duplicates Z: 7 10.701 1.501 0.734 0.854 1.000 0.833 CB 1.239 8 residues pruned to eliminate duplicates Z: 9 3.210 1.498 0.249 0.384 0.625 0.375 N 1.098 Z: 6 3.134 1.551 0.255 0.347 0.800 0.600 N 1.062 Z: 17 16.270 1.851 0.446 0.819 1.000 0.812 CB 1.152 17 residues pruned to eliminate duplicates Z: 12 18.360 1.702 0.854 0.838 1.000 0.455 CB 1.312 12 residues pruned to eliminate duplicates Z: 8 9.602 1.575 0.553 0.895 1.000 0.857 CB 1.064 8 residues pruned to eliminate duplicates Z: 12 14.505 1.765 0.941 0.653 0.909 0.727 CB 1.217 12 residues pruned to eliminate duplicates Z: 13 15.395 1.873 0.497 0.805 0.917 0.583 CB 1.326 13 residues pruned to eliminate duplicates Z: 12 5.095 1.520 0.501 0.251 0.727 0.455 N 1.233 8 residues pruned to eliminate duplicates Z: 20 12.640 1.770 0.624 0.497 0.842 0.632 CB 1.201 20 residues pruned to eliminate duplicates Z: 6 3.861 1.666 0.067 0.624 1.000 0.800 CB 0.864 Z: 8 11.460 1.808 0.568 0.724 1.000 1.000 CA 1.248 8 residues pruned to eliminate duplicates Z: 13 7.158 1.605 0.835 0.338 0.833 0.500 CB 1.005 10 residues pruned to eliminate duplicates Z: 25 15.282 1.898 0.448 0.538 0.833 0.625 CB 1.312 25 residues pruned to eliminate duplicates Z: 6 7.569 1.684 0.952 0.656 0.800 0.400 N 1.113 6 residues pruned to eliminate duplicates Z: 6 2.353 1.336 0.712 0.776 0.800 0.600 CA 0.451 Z: 7 7.897 1.519 0.864 0.811 1.000 0.833 CA 0.869 7 residues pruned to eliminate duplicates Z: 12 8.788 1.856 0.392 0.562 0.818 0.545 CB 1.180 15 residues pruned to eliminate duplicates Z: 10 7.573 1.754 0.582 0.488 0.889 0.444 CB 1.035 10 residues pruned to eliminate duplicates Z: 12 11.841 1.841 0.725 0.484 0.818 0.545 CB 1.396 12 residues pruned to eliminate duplicates 6 1.741 1.491 0.181 0.496 1.000 0.400 CB 0.444 ? Z: 14 15.094 1.714 0.704 0.747 0.923 0.692 CB 1.245 14 residues pruned to eliminate duplicates Z: 16 10.144 1.729 0.341 0.754 0.867 0.600 CB 1.040 16 residues pruned to eliminate duplicates Z: 8 5.348 1.522 0.725 0.472 0.857 0.571 CB 0.924 14 residues pruned to eliminate duplicates Z: 9 2.562 1.549 0.411 0.187 0.500 0.375 O 1.206 7 residues pruned to eliminate duplicates Z: 12 5.397 1.650 0.066 0.401 0.909 0.545 CB 1.130 Z: 20 20.370 1.822 0.582 0.850 1.000 0.947 CB 1.201 20 residues pruned to eliminate duplicates Z: 15 11.135 1.627 0.924 0.545 0.786 0.357 CB 1.158 15 residues pruned to eliminate duplicates Z: 19 12.602 1.702 0.579 0.541 0.889 0.722 CB 1.194 19 residues pruned to eliminate duplicates Z: 20 9.381 1.725 0.512 0.483 0.895 0.684 CB 0.938 22 residues pruned to eliminate duplicates Z: 15 11.288 1.847 0.489 0.461 0.929 0.714 CB 1.229 15 residues pruned to eliminate duplicates Z: 6 2.168 1.550 0.331 0.320 0.800 0.400 CB 0.716 6 residues pruned to eliminate duplicates Z: 14 7.571 1.697 0.793 0.758 0.846 0.615 CB 0.648 14 residues pruned to eliminate duplicates Z: 6 2.353 1.277 0.578 0.408 0.600 0.400 CB 0.959 6 residues pruned to eliminate duplicates Z: 10 9.555 1.567 0.813 0.839 0.778 0.667 N 1.077 10 residues pruned to eliminate duplicates Z: 13 16.026 1.757 0.406 0.897 1.000 0.833 CB 1.341 13 residues pruned to eliminate duplicates Z: 13 13.498 1.726 0.692 0.801 0.917 0.750 CB 1.119 13 residues pruned to eliminate duplicates Z: 13 12.317 1.944 0.247 0.821 1.000 0.750 CB 1.110 13 residues pruned to eliminate duplicates Z: 11 4.002 1.582 0.332 0.466 0.900 0.700 CB 0.691 Z: 9 6.613 1.578 0.559 0.549 1.000 0.500 CB 0.906 Z: 9 6.923 1.579 1.027 0.482 0.750 0.625 N 1.038 6 1.706 1.290 0.673 0.300 0.800 0.600 N 0.553 ? Z: 8 5.147 1.641 0.904 0.753 0.714 0.429 CB 0.696 Z: 11 8.333 1.722 0.724 0.796 1.000 0.400 CB 0.685 11 residues pruned to eliminate duplicates Z: 7 4.482 1.769 0.197 0.538 0.833 0.833 CB 0.999 7 residues pruned to eliminate duplicates Z: 13 12.584 1.575 0.625 0.809 0.917 0.750 CB 1.183 9 residues pruned to eliminate duplicates Z: 14 4.060 1.723 0.189 0.402 0.846 0.538 CB 0.720 21 residues pruned to eliminate duplicates Z: 16 5.406 1.623 0.282 0.305 0.933 0.400 CB 0.893 16 residues pruned to eliminate duplicates Z: 18 9.958 1.803 0.237 0.415 0.824 0.412 CB 1.437 31 residues pruned to eliminate duplicates Z: 8 13.217 1.851 0.615 0.885 1.000 1.000 CB 1.206 8 residues pruned to eliminate duplicates Z: 8 10.879 1.911 0.659 0.557 0.857 0.714 CB 1.432 8 residues pruned to eliminate duplicates Z: 6 2.080 1.277 0.032 0.413 0.800 0.400 C 0.967 Z: 7 2.031 1.655 0.295 0.290 0.500 0.333 CB 0.980 7 residues pruned to eliminate duplicates Z: 6 2.737 1.686 0.091 0.496 0.800 0.600 CB 0.835 6 residues pruned to eliminate duplicates Z: 12 3.523 1.320 0.458 0.331 0.727 0.364 O 0.913 Z: 6 3.425 1.717 -0.260 0.607 1.000 0.600 CB 1.090 6 residues pruned to eliminate duplicates Z: 25 21.355 1.759 0.734 0.680 1.000 0.708 CB 1.211 25 residues pruned to eliminate duplicates Z: 13 6.206 1.646 0.432 0.286 0.750 0.333 CB 1.289 17 residues pruned to eliminate duplicates Z: 6 4.040 1.544 0.530 0.720 0.800 0.800 CB 0.784 Z: 9 5.327 1.712 0.312 0.629 0.875 0.750 CB 0.849 9 residues pruned to eliminate duplicates Z: 26 7.529 1.610 0.627 0.362 0.760 0.320 CB 0.877 26 residues pruned to eliminate duplicates Z: 6 5.851 1.601 0.571 0.811 1.000 0.600 CB 0.794 Z: 6 6.381 1.338 0.720 0.725 1.000 0.600 CB 1.012 6 residues pruned to eliminate duplicates Z: 14 13.673 1.712 0.380 0.834 1.000 0.769 CB 1.203 14 residues pruned to eliminate duplicates Z: 9 9.739 1.632 0.503 0.865 0.875 0.875 CB 1.175 9 residues pruned to eliminate duplicates 8 1.723 1.449 0.307 0.210 0.571 0.571 CB 0.847 ? Z: 6 6.727 1.537 0.540 0.631 1.000 0.800 CB 1.124 7 residues pruned to eliminate duplicates Z: 6 6.522 1.638 0.642 0.855 1.000 1.000 CB 0.801 Z: 7 3.667 1.426 0.187 0.668 0.833 0.500 CB 0.908 Z: 40 19.300 1.882 0.577 0.428 0.897 0.538 CB 1.251 36 residues pruned to eliminate duplicates Z: 8 9.270 1.682 0.870 0.524 0.857 0.429 CA 1.270 Z: 6 6.787 1.747 0.318 0.779 1.000 1.000 CB 1.031 6 residues pruned to eliminate duplicates 6 1.501 1.596 0.677 0.144 0.800 0.400 CB 0.487 ? Z: 6 2.830 1.534 0.682 0.847 1.000 1.000 CB 0.364 5 residues pruned to eliminate duplicates Z: 6 4.413 1.678 0.297 0.316 1.000 0.600 N 1.111 Z: 18 9.700 1.634 0.550 0.522 0.882 0.471 CB 1.030 16 residues pruned to eliminate duplicates Z: 9 9.123 1.846 0.499 0.457 0.875 0.625 CB 1.392 9 residues pruned to eliminate duplicates Z: 7 7.366 1.709 0.663 0.647 0.833 0.667 N 1.107 7 residues pruned to eliminate duplicates Z: 7 3.926 1.573 0.240 0.340 0.833 0.500 CB 1.173 Z: 6 2.200 1.354 0.160 0.396 0.800 0.400 CB 0.874 Z: 14 9.079 1.501 0.859 0.627 0.846 0.538 CB 0.947 14 residues pruned to eliminate duplicates Z: 25 8.766 1.673 0.630 0.379 0.708 0.542 CB 1.054 25 residues pruned to eliminate duplicates 7 1.991 1.116 0.189 0.355 0.833 0.167 O 0.860 ? Z: 7 6.612 1.625 0.645 0.751 0.667 0.333 CB 1.212 7 residues pruned to eliminate duplicates Z: 21 11.989 1.584 0.457 0.576 0.850 0.500 CB 1.269 23 residues pruned to eliminate duplicates Z: 14 16.070 2.005 0.608 0.610 1.000 0.923 CB 1.246 14 residues pruned to eliminate duplicates Z: 7 6.648 1.477 0.313 0.817 1.000 1.000 CB 1.062 7 residues pruned to eliminate duplicates Z: 10 6.118 1.626 0.778 0.406 0.778 0.556 CB 1.001 Z: 14 8.028 1.742 0.438 0.399 0.923 0.769 CB 1.072 14 residues pruned to eliminate duplicates Z: 6 2.468 1.455 -0.056 0.303 1.000 0.600 CB 1.001 6 residues pruned to eliminate duplicates Z: 9 13.964 1.795 0.704 0.781 1.000 0.875 N 1.260 Z: 17 12.545 1.855 0.491 0.457 0.938 0.562 CB 1.264 17 residues pruned to eliminate duplicates Z: 24 11.535 1.822 0.494 0.396 0.826 0.435 CB 1.193 24 residues pruned to eliminate duplicates Z: 18 10.188 1.695 0.303 0.468 0.941 0.588 CB 1.229 Z: 7 3.866 1.462 0.224 0.576 0.833 0.667 N 0.983 Z: 7 4.691 1.783 0.629 0.464 0.833 0.667 CB 0.821 4 residues pruned to eliminate duplicates Z: 6 2.210 1.359 0.052 0.296 1.000 1.000 N 0.869 Z: 6 5.299 1.478 0.368 0.568 1.000 0.600 N 1.098 Z: 8 5.603 1.605 0.310 0.626 0.714 0.571 CB 1.253 8 residues pruned to eliminate duplicates Z: 8 5.049 1.773 0.418 0.346 1.000 0.857 CB 0.898 Z: 18 6.427 1.650 0.450 0.410 0.882 0.529 CB 0.812 18 residues pruned to eliminate duplicates Z: 7 9.148 1.716 0.189 0.734 1.000 0.667 CA 1.484 7 residues pruned to eliminate duplicates 7 1.834 1.479 0.150 0.360 1.000 0.667 CB 0.512 ? Z: 14 10.677 1.649 0.311 0.806 1.000 0.846 CB 1.049 14 residues pruned to eliminate duplicates Z: 15 6.521 1.605 0.201 0.383 0.857 0.357 CB 1.194 15 residues pruned to eliminate duplicates Z: 7 6.973 1.468 0.307 0.761 1.000 0.667 O 1.178 8 residues pruned to eliminate duplicates Z: 9 6.143 1.573 0.190 0.524 0.875 0.750 CB 1.295 7 residues pruned to eliminate duplicates Z: 6 11.199 1.839 0.656 0.639 1.000 0.600 CB 1.444 6 residues pruned to eliminate duplicates Z: 7 4.707 1.664 0.185 0.363 0.833 0.500 N 1.354 7 residues pruned to eliminate duplicates Z: 39 21.374 1.862 0.582 0.578 0.895 0.553 CB 1.221 42 residues pruned to eliminate duplicates Z: 7 4.294 1.503 0.697 0.420 0.667 0.667 CB 1.120 Z: 9 3.637 1.567 0.183 0.235 0.750 0.375 CB 1.259 Z: 37 13.062 1.778 0.509 0.293 0.750 0.444 CB 1.364 37 residues pruned to eliminate duplicates Z: 6 3.748 1.498 0.140 0.705 1.000 1.000 CB 0.814 Z: 7 3.585 1.313 1.073 0.377 0.667 0.333 CB 0.920 6 1.298 1.430 0.438 0.259 0.600 0.600 N 0.619 ? Z: 7 7.724 1.642 1.118 0.707 0.833 0.667 CA 0.901 Z: 10 13.773 1.670 0.531 0.890 1.000 1.000 CA 1.291 10 residues pruned to eliminate duplicates Z: 7 4.248 1.574 0.177 0.727 0.833 0.667 CB 0.915 7 residues pruned to eliminate duplicates 6 1.350 1.341 0.408 0.298 0.600 0.400 O 0.668 ? Z: 7 4.738 1.510 0.648 0.222 0.833 0.667 O 1.293 8 residues pruned to eliminate duplicates Z: 6 2.216 1.427 0.695 0.132 0.600 0.400 N 1.080 Z: 10 6.480 1.521 0.544 0.856 0.778 0.778 CB 0.872 6 residues pruned to eliminate duplicates Z: 18 7.376 1.623 0.748 0.436 0.765 0.412 CB 0.881 31 residues pruned to eliminate duplicates Z: 13 12.447 1.787 0.363 0.853 0.833 0.750 CB 1.309 13 residues pruned to eliminate duplicates Z: 9 9.799 1.731 0.631 0.618 1.000 0.750 O 1.098 Z: 8 4.432 1.469 0.360 0.392 1.000 0.571 N 0.940 Z: 6 2.571 1.468 0.714 0.171 0.600 0.400 N 1.136 Z: 10 2.010 1.375 0.049 0.257 0.556 0.333 CB 1.105 Z: 14 9.065 1.954 0.295 0.437 0.846 0.538 CB 1.253 14 residues pruned to eliminate duplicates Z: 6 5.556 1.451 0.604 0.356 1.000 0.400 N 1.248 7 1.855 1.263 0.524 0.267 0.667 0.333 CB 0.770 ? Z: 11 5.064 1.683 0.112 0.414 0.900 0.500 CB 1.041 11 residues pruned to eliminate duplicates Z: 6 3.376 1.526 0.418 0.458 0.800 0.400 CB 0.911 Z: 14 14.560 1.721 0.395 0.797 0.923 0.692 CB 1.405 14 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 4.438 1.763 0.332 0.258 0.875 0.500 CB 1.008 6 residues pruned to eliminate duplicates Z: 6 5.472 1.574 0.641 0.474 0.800 0.600 CA 1.216 5 residues pruned to eliminate duplicates Z: 6 3.078 1.320 0.714 0.217 0.800 0.200 CA 1.061 6 residues pruned to eliminate duplicates Z: 8 7.649 1.740 0.591 0.358 0.857 0.429 CA 1.419 8 residues pruned to eliminate duplicates Z: 8 8.188 1.740 0.859 0.349 0.857 0.429 CB 1.314 8 residues pruned to eliminate duplicates Z: 6 2.404 1.707 0.896 0.257 0.600 0.400 CB 0.732 6 residues pruned to eliminate duplicates Z: 9 8.618 1.703 0.905 0.413 0.875 0.625 CB 1.175 9 residues pruned to eliminate duplicates Z: 7 6.201 1.700 0.181 0.623 1.000 0.500 CB 1.124 7 residues pruned to eliminate duplicates Z: 9 5.203 1.691 -0.058 0.557 1.000 0.625 CB 1.093 9 residues pruned to eliminate duplicates Z: 10 3.852 1.639 0.058 0.427 0.778 0.444 CB 1.027 10 residues pruned to eliminate duplicates Z: 32 10.680 1.635 0.434 0.457 0.774 0.419 CB 1.105 28 residues pruned to eliminate duplicates Z: 9 11.029 1.675 0.909 0.830 1.000 0.875 CB 0.917 14 residues pruned to eliminate duplicates Z: 8 10.786 1.670 0.935 0.811 1.000 0.571 CB 0.963 8 residues pruned to eliminate duplicates Z: 8 7.289 1.605 0.772 0.822 0.857 0.571 CB 0.855 8 residues pruned to eliminate duplicates Z: 14 9.227 1.679 0.618 0.618 0.923 0.615 CB 0.913 15 residues pruned to eliminate duplicates Z: 9 10.754 1.661 0.685 0.830 0.875 0.875 CB 1.167 9 residues pruned to eliminate duplicates Z: 12 7.256 1.598 0.330 0.615 0.909 0.455 CB 1.016 10 residues pruned to eliminate duplicates Z: 11 7.385 1.638 0.512 0.667 0.700 0.300 CB 1.154 12 residues pruned to eliminate duplicates Z: 8 9.381 1.782 0.572 0.654 0.857 0.714 CA 1.279 8 residues pruned to eliminate duplicates Z: 15 12.450 1.811 0.502 0.475 1.000 0.643 CB 1.254 23 residues pruned to eliminate duplicates Z: 6 6.965 1.840 0.296 0.687 1.000 0.400 CA 1.100 6 residues pruned to eliminate duplicates Z: 16 8.248 1.726 0.213 0.433 0.933 0.667 CB 1.169 16 residues pruned to eliminate duplicates Z: 13 9.938 1.890 0.263 0.465 0.833 0.667 CB 1.495 13 residues pruned to eliminate duplicates Z: 11 7.544 1.604 0.349 0.735 0.900 0.400 CB 0.992 8 residues pruned to eliminate duplicates Z: 8 4.646 1.736 0.356 0.432 0.857 0.429 CB 0.933 8 residues pruned to eliminate duplicates Z: 13 12.032 1.825 0.641 0.506 0.833 0.417 CB 1.384 12 residues pruned to eliminate duplicates Z: 8 6.322 1.682 0.644 0.577 0.714 0.286 CB 1.123 9 residues pruned to eliminate duplicates Z: 8 6.118 1.704 0.573 0.586 0.714 0.429 CB 1.112 8 residues pruned to eliminate duplicates Z: 8 4.896 1.713 0.258 0.410 0.857 0.429 N 1.102 8 residues pruned to eliminate duplicates Z: 10 5.167 1.617 0.535 0.411 0.667 0.222 N 1.142 7 residues pruned to eliminate duplicates Z: 6 6.057 1.505 0.992 0.609 1.000 0.200 N 0.815 6 residues pruned to eliminate duplicates Z: 17 11.193 1.847 0.482 0.465 0.875 0.562 CB 1.210 20 residues pruned to eliminate duplicates Z: 6 8.241 1.615 0.481 0.654 1.000 0.800 CA 1.334 6 residues pruned to eliminate duplicates Z: 11 7.317 1.840 0.324 0.488 0.800 0.500 CB 1.202 11 residues pruned to eliminate duplicates Z: 13 9.186 1.791 0.531 0.383 0.833 0.417 CB 1.315 13 residues pruned to eliminate duplicates Z: 16 6.587 1.703 0.384 0.329 0.867 0.333 CB 1.005 16 residues pruned to eliminate duplicates Z: 10 8.647 1.711 0.558 0.476 0.778 0.444 CB 1.424 10 residues pruned to eliminate duplicates Z: 9 7.854 1.815 0.620 0.538 0.625 0.625 CB 1.456 9 residues pruned to eliminate duplicates Z: 12 9.091 1.883 0.477 0.528 0.636 0.545 CB 1.508 12 residues pruned to eliminate duplicates Z: 10 11.015 1.729 0.722 0.488 0.889 0.333 CB 1.405 10 residues pruned to eliminate duplicates Z: 17 12.720 1.808 0.474 0.485 0.938 0.562 CB 1.292 21 residues pruned to eliminate duplicates Z: 8 8.042 1.703 0.301 0.615 0.857 0.571 O 1.435 8 residues pruned to eliminate duplicates Z: 14 11.521 1.805 0.499 0.481 0.923 0.538 CB 1.303 14 residues pruned to eliminate duplicates Z: 17 10.167 1.795 0.388 0.513 0.875 0.562 CB 1.151 17 residues pruned to eliminate duplicates Z: 21 17.873 1.922 0.442 0.661 0.950 0.800 CB 1.307 21 residues pruned to eliminate duplicates Z: 28 20.069 1.893 0.643 0.596 0.926 0.519 CB 1.224 28 residues pruned to eliminate duplicates Z: 25 16.218 1.855 0.620 0.588 0.875 0.583 CB 1.157 25 residues pruned to eliminate duplicates Z: 9 8.234 1.867 0.413 0.539 0.875 0.500 CB 1.214 9 residues pruned to eliminate duplicates Z: 25 20.071 1.830 0.534 0.670 1.000 0.667 CB 1.247 25 residues pruned to eliminate duplicates Z: 28 23.144 1.887 0.561 0.672 0.926 0.630 CB 1.393 28 residues pruned to eliminate duplicates Z: 32 21.340 1.846 0.646 0.615 0.935 0.613 CB 1.209 32 residues pruned to eliminate duplicates Z: 33 25.580 1.877 0.628 0.662 0.969 0.625 CB 1.314 34 residues pruned to eliminate duplicates Z: 15 22.388 1.923 0.680 0.813 1.000 0.714 CB 1.410 15 residues pruned to eliminate duplicates Z: 23 23.481 1.925 0.679 0.691 0.955 0.682 CB 1.363 23 residues pruned to eliminate duplicates Z: 32 21.195 1.838 0.524 0.634 0.935 0.613 CB 1.281 32 residues pruned to eliminate duplicates Z: 32 17.345 1.855 0.494 0.580 0.871 0.581 CB 1.195 32 residues pruned to eliminate duplicates Z: 37 18.975 1.813 0.458 0.600 0.889 0.556 CB 1.224 37 residues pruned to eliminate duplicates Z: 13 11.499 1.769 0.515 0.566 0.833 0.333 CB 1.394 13 residues pruned to eliminate duplicates Z: 14 19.037 1.908 0.607 0.763 0.923 0.692 CB 1.477 14 residues pruned to eliminate duplicates Z: 23 21.241 1.920 0.543 0.661 0.955 0.727 CB 1.380 23 residues pruned to eliminate duplicates Z: 23 22.467 1.941 0.564 0.683 0.955 0.727 CB 1.398 23 residues pruned to eliminate duplicates Z: 31 23.811 1.883 0.599 0.654 0.900 0.633 CB 1.390 31 residues pruned to eliminate duplicates Z: 36 24.733 1.879 0.674 0.656 0.886 0.686 CB 1.299 48 residues pruned to eliminate duplicates Z: 7 11.515 1.669 0.536 0.810 1.000 1.000 O 1.399 7 residues pruned to eliminate duplicates Z: 12 11.550 1.716 0.409 0.649 0.909 0.636 CB 1.379 12 residues pruned to eliminate duplicates Z: 13 11.705 1.548 0.579 0.598 0.917 0.667 N 1.374 13 residues pruned to eliminate duplicates Z: 16 16.676 1.767 0.470 0.708 0.933 0.933 CB 1.470 16 residues pruned to eliminate duplicates Z: 9 6.566 1.724 0.148 0.515 1.000 0.125 CB 1.156 12 residues pruned to eliminate duplicates Z: 9 7.835 1.569 0.488 0.610 1.000 0.375 CB 1.069 10 residues pruned to eliminate duplicates Z: 9 4.809 1.551 0.436 0.518 0.875 0.250 CB 0.858 9 residues pruned to eliminate duplicates Z: 8 4.475 1.721 0.371 0.412 0.714 0.143 CB 1.101 7 residues pruned to eliminate duplicates Z: 8 6.108 1.626 0.559 0.500 0.714 0.429 CB 1.275 8 residues pruned to eliminate duplicates Z: 9 6.734 1.644 0.619 0.493 0.750 0.500 CB 1.201 9 residues pruned to eliminate duplicates Z: 9 5.153 1.360 0.617 0.664 0.875 0.500 N 0.813 9 residues pruned to eliminate duplicates Z: 6 5.814 2.003 0.513 0.371 0.800 0.600 CB 1.231 6 residues pruned to eliminate duplicates Z: 12 8.240 1.800 0.664 0.357 0.818 0.364 CB 1.183 12 residues pruned to eliminate duplicates Z: 6 7.516 1.503 0.835 0.449 1.000 0.200 CA 1.284 6 residues pruned to eliminate duplicates Z: 11 4.902 1.880 0.424 0.299 0.600 0.300 CB 1.208 11 residues pruned to eliminate duplicates Z: 12 5.876 1.784 0.194 0.290 0.909 0.091 CB 1.158 12 residues pruned to eliminate duplicates Z: 11 5.841 1.692 0.291 0.294 0.800 0.100 CB 1.330 11 residues pruned to eliminate duplicates Z: 14 7.170 1.668 0.469 0.301 0.769 0.231 CB 1.317 13 residues pruned to eliminate duplicates Z: 6 4.980 1.303 0.418 0.758 1.000 0.600 N 0.958 7 residues pruned to eliminate duplicates Z: 8 4.419 1.381 0.323 0.607 0.714 0.571 O 1.157 8 residues pruned to eliminate duplicates Z: 14 5.797 1.748 0.350 0.347 0.769 0.308 CB 1.045 14 residues pruned to eliminate duplicates Z: 18 11.575 1.737 0.241 0.663 0.882 0.647 CB 1.268 17 residues pruned to eliminate duplicates Z: 15 17.338 1.667 0.470 0.914 1.000 0.786 CA 1.338 15 residues pruned to eliminate duplicates Z: 19 15.797 1.739 0.492 0.679 1.000 0.778 CB 1.217 15 residues pruned to eliminate duplicates Z: 14 20.656 1.792 0.584 0.895 1.000 0.846 CA 1.447 15 residues pruned to eliminate duplicates Z: 15 18.699 1.750 0.503 0.875 1.000 1.000 CB 1.382 15 residues pruned to eliminate duplicates Z: 19 16.115 1.738 0.532 0.678 1.000 0.833 CB 1.210 19 residues pruned to eliminate duplicates Z: 14 20.750 1.807 0.528 0.899 1.000 0.615 CB 1.490 14 residues pruned to eliminate duplicates Z: 20 13.332 1.719 0.503 0.652 0.947 0.789 CB 1.085 20 residues pruned to eliminate duplicates Z: 19 12.838 1.750 0.544 0.605 0.889 0.778 CB 1.140 19 residues pruned to eliminate duplicates Z: 18 16.580 1.765 0.502 0.652 0.941 0.588 CB 1.399 18 residues pruned to eliminate duplicates Z: 19 15.499 1.753 0.462 0.591 0.944 0.667 CB 1.383 19 residues pruned to eliminate duplicates Z: 18 14.320 1.758 0.546 0.634 0.882 0.706 CB 1.277 18 residues pruned to eliminate duplicates Z: 19 14.970 1.729 0.711 0.674 1.000 0.722 CB 1.016 19 residues pruned to eliminate duplicates Z: 18 15.410 1.762 0.587 0.624 1.000 0.824 CB 1.188 18 residues pruned to eliminate duplicates Z: 8 4.803 1.557 0.535 0.403 0.857 0.429 CB 0.982 6 residues pruned to eliminate duplicates 6 1.997 1.562 0.340 0.113 0.600 0.200 O 1.161 ? Z: 6 3.398 1.597 0.635 0.248 0.800 0.400 CB 0.973 6 residues pruned to eliminate duplicates Z: 7 5.594 1.723 0.516 0.485 1.000 0.833 CB 0.888 8 residues pruned to eliminate duplicates Z: 8 3.519 1.636 0.707 0.571 0.857 0.714 CB 0.519 8 residues pruned to eliminate duplicates Z: 14 4.197 1.689 0.664 0.257 0.538 0.385 CB 1.015 15 residues pruned to eliminate duplicates Z: 16 21.630 2.013 0.702 0.736 1.000 0.733 CB 1.319 16 residues pruned to eliminate duplicates Z: 28 16.445 1.853 0.612 0.462 0.852 0.444 CB 1.293 26 residues pruned to eliminate duplicates Z: 15 25.356 1.951 0.682 0.898 1.000 0.857 CA 1.478 15 residues pruned to eliminate duplicates Z: 36 24.409 1.919 0.588 0.496 0.971 0.571 CB 1.400 39 residues pruned to eliminate duplicates Z: 14 19.273 2.069 0.458 0.816 0.923 0.692 CB 1.459 14 residues pruned to eliminate duplicates Z: 38 18.518 1.857 0.503 0.461 0.892 0.595 CB 1.272 38 residues pruned to eliminate duplicates Z: 34 20.955 1.981 0.563 0.471 0.939 0.485 CB 1.292 34 residues pruned to eliminate duplicates Z: 32 16.622 1.932 0.448 0.418 0.903 0.581 CB 1.286 32 residues pruned to eliminate duplicates Z: 15 23.003 1.962 0.969 0.640 1.000 0.714 CB 1.396 15 residues pruned to eliminate duplicates Z: 21 17.951 1.979 0.533 0.620 1.000 0.850 CB 1.182 21 residues pruned to eliminate duplicates Z: 32 21.553 1.923 0.571 0.514 0.903 0.548 CB 1.400 32 residues pruned to eliminate duplicates Z: 25 17.458 1.967 0.437 0.480 0.958 0.500 CB 1.343 25 residues pruned to eliminate duplicates Z: 24 22.471 1.994 0.567 0.592 1.000 0.739 CB 1.374 24 residues pruned to eliminate duplicates Z: 33 17.273 1.893 0.575 0.451 0.812 0.531 CB 1.326 33 residues pruned to eliminate duplicates Z: 27 23.275 1.954 0.617 0.543 1.000 0.731 CB 1.385 33 residues pruned to eliminate duplicates 6 1.344 1.374 -0.066 0.207 0.600 0.200 O 1.104 ? Z: 7 2.774 1.332 0.323 0.423 0.833 0.500 CB 0.835 7 residues pruned to eliminate duplicates Z: 33 19.425 1.916 0.607 0.475 0.938 0.469 CB 1.220 33 residues pruned to eliminate duplicates Z: 31 19.851 1.923 0.665 0.476 0.900 0.567 CB 1.289 30 residues pruned to eliminate duplicates Z: 6 3.354 1.583 0.445 0.371 1.000 0.400 CA 0.753 Z: 12 8.188 1.519 0.822 0.399 0.818 0.364 N 1.213 12 residues pruned to eliminate duplicates Z: 27 25.423 2.021 0.724 0.543 0.923 0.500 CB 1.485 27 residues pruned to eliminate duplicates Z: 16 5.873 1.658 0.233 0.278 0.800 0.400 CB 1.192 16 residues pruned to eliminate duplicates Z: 9 8.846 1.906 0.400 0.576 1.000 0.375 CB 1.089 9 residues pruned to eliminate duplicates Z: 29 11.628 1.864 0.527 0.327 0.786 0.536 CB 1.189 29 residues pruned to eliminate duplicates Z: 30 15.536 1.910 0.333 0.442 0.897 0.690 CB 1.342 30 residues pruned to eliminate duplicates Z: 37 19.428 1.874 0.434 0.422 0.917 0.444 CB 1.425 37 residues pruned to eliminate duplicates Z: 24 16.649 1.910 0.540 0.410 0.957 0.609 CB 1.357 24 residues pruned to eliminate duplicates Z: 24 15.778 1.853 0.503 0.426 0.913 0.609 CB 1.398 24 residues pruned to eliminate duplicates Z: 16 13.472 1.989 0.588 0.430 0.933 0.533 CB 1.268 16 residues pruned to eliminate duplicates Z: 23 14.374 1.900 0.428 0.398 0.909 0.545 CB 1.383 23 residues pruned to eliminate duplicates Z: 22 12.936 1.908 0.463 0.360 0.857 0.619 CB 1.372 22 residues pruned to eliminate duplicates Z: 19 15.183 1.955 0.444 0.344 0.944 0.389 CB 1.589 19 residues pruned to eliminate duplicates Z: 26 13.240 1.849 0.571 0.335 0.840 0.480 CB 1.300 26 residues pruned to eliminate duplicates Z: 29 20.285 1.967 0.628 0.488 0.929 0.536 CB 1.305 29 residues pruned to eliminate duplicates Z: 27 16.405 1.969 0.424 0.429 0.962 0.538 CB 1.285 27 residues pruned to eliminate duplicates Z: 16 15.723 1.954 0.601 0.329 0.933 0.400 CB 1.677 16 residues pruned to eliminate duplicates Z: 37 19.428 1.911 0.491 0.415 0.889 0.472 CB 1.397 37 residues pruned to eliminate duplicates Z: 60 26.103 1.919 0.535 0.462 0.932 0.475 CB 1.286 60 residues pruned to eliminate duplicates Z: 30 19.281 1.947 0.490 0.510 0.897 0.586 CB 1.363 30 residues pruned to eliminate duplicates Z: 28 17.840 1.912 0.651 0.410 0.852 0.481 CB 1.402 28 residues pruned to eliminate duplicates Z: 32 18.409 1.896 0.511 0.402 0.903 0.548 CB 1.417 32 residues pruned to eliminate duplicates Z: 47 19.426 1.845 0.587 0.416 0.848 0.457 CB 1.259 47 residues pruned to eliminate duplicates Z: 40 19.837 1.892 0.436 0.422 0.949 0.513 CB 1.336 40 residues pruned to eliminate duplicates Z: 33 21.981 1.920 0.566 0.518 0.938 0.531 CB 1.354 33 residues pruned to eliminate duplicates Z: 29 24.904 1.992 0.711 0.495 0.929 0.571 CB 1.495 29 residues pruned to eliminate duplicates Z: 42 13.468 1.832 0.520 0.379 0.732 0.366 CB 1.174 42 residues pruned to eliminate duplicates Z: 40 19.506 1.878 0.527 0.449 0.897 0.538 CB 1.279 40 residues pruned to eliminate duplicates Z: 14 12.716 1.830 0.560 0.537 0.923 0.385 CB 1.290 14 residues pruned to eliminate duplicates Z: 36 18.493 1.927 0.567 0.421 0.857 0.600 CB 1.311 36 residues pruned to eliminate duplicates Z: 11 17.544 1.892 1.000 0.554 0.900 0.700 CA 1.546 11 residues pruned to eliminate duplicates Z: 38 14.327 1.834 0.521 0.387 0.757 0.378 CB 1.259 38 residues pruned to eliminate duplicates Z: 13 16.939 1.787 0.797 0.561 0.917 0.583 CB 1.565 13 residues pruned to eliminate duplicates Z: 29 21.854 1.992 0.549 0.498 0.929 0.500 CB 1.445 29 residues pruned to eliminate duplicates Z: 12 16.188 1.864 0.672 0.569 0.909 0.636 CB 1.612 13 residues pruned to eliminate duplicates Z: 6 4.263 1.410 1.048 0.392 0.800 0.600 CA 0.925 6 residues pruned to eliminate duplicates Z: 12 6.576 1.674 0.717 0.381 0.818 0.364 CB 0.957 12 residues pruned to eliminate duplicates Z: 8 5.513 1.849 1.054 0.356 0.571 0.429 CB 1.122 8 residues pruned to eliminate duplicates Z: 7 7.422 1.930 0.959 0.405 0.833 0.667 CB 1.063 7 residues pruned to eliminate duplicates Z: 11 3.797 1.690 0.671 0.305 0.700 0.400 CB 0.755 11 residues pruned to eliminate duplicates Z: 22 13.316 1.893 0.655 0.390 0.857 0.476 CB 1.216 22 residues pruned to eliminate duplicates Z: 14 11.359 1.883 0.659 0.498 0.846 0.615 CB 1.194 14 residues pruned to eliminate duplicates Z: 11 10.453 2.001 0.367 0.397 1.000 0.600 CB 1.348 11 residues pruned to eliminate duplicates Z: 21 14.518 1.888 0.742 0.432 0.900 0.550 CB 1.177 21 residues pruned to eliminate duplicates Z: 12 10.365 1.975 0.610 0.477 0.909 0.636 CB 1.106 12 residues pruned to eliminate duplicates Z: 12 12.683 2.028 0.664 0.455 1.000 0.727 CB 1.187 12 residues pruned to eliminate duplicates Z: 15 9.445 1.838 0.455 0.403 0.857 0.500 CB 1.219 15 residues pruned to eliminate duplicates Z: 20 9.687 1.885 0.615 0.289 0.789 0.526 CB 1.172 20 residues pruned to eliminate duplicates Z: 12 10.614 1.971 0.504 0.465 0.909 0.636 CB 1.230 12 residues pruned to eliminate duplicates Z: 21 12.231 1.873 0.556 0.417 0.950 0.500 CB 1.077 21 residues pruned to eliminate duplicates Z: 19 11.649 1.899 0.635 0.349 0.889 0.556 CB 1.172 20 residues pruned to eliminate duplicates Z: 11 16.430 1.648 0.801 0.846 1.000 0.800 N 1.300 10 residues pruned to eliminate duplicates Z: 9 14.591 1.730 0.800 0.839 1.000 0.875 CB 1.238 9 residues pruned to eliminate duplicates Z: 13 13.653 1.865 0.676 0.517 1.000 0.750 CB 1.240 13 residues pruned to eliminate duplicates Z: 9 12.929 2.180 0.408 0.582 0.875 0.875 CB 1.573 9 residues pruned to eliminate duplicates Z: 6 5.922 1.696 0.426 0.431 1.000 0.600 CA 1.177 6 residues pruned to eliminate duplicates Z: 8 14.793 2.167 0.450 0.621 1.000 0.714 CB 1.587 8 residues pruned to eliminate duplicates Z: 9 12.203 2.124 0.264 0.548 1.000 0.750 CB 1.533 9 residues pruned to eliminate duplicates Z: 10 8.089 1.895 0.158 0.494 0.889 0.889 CB 1.390 9 residues pruned to eliminate duplicates Z: 11 15.076 1.967 0.207 0.836 1.000 0.800 CB 1.504 11 residues pruned to eliminate duplicates Z: 29 21.071 1.926 0.465 0.653 0.964 0.750 CB 1.270 29 residues pruned to eliminate duplicates Z: 22 17.496 1.917 0.520 0.523 0.952 0.714 CB 1.345 22 residues pruned to eliminate duplicates Z: 25 22.401 1.982 0.354 0.674 1.000 0.750 CB 1.451 25 residues pruned to eliminate duplicates Z: 15 19.138 1.959 0.446 0.766 0.929 0.714 CB 1.536 15 residues pruned to eliminate duplicates Z: 35 20.707 1.898 0.353 0.569 0.882 0.647 CB 1.467 35 residues pruned to eliminate duplicates Z: 23 15.326 1.905 0.502 0.584 0.773 0.545 CB 1.362 23 residues pruned to eliminate duplicates Z: 27 19.506 1.925 0.376 0.618 0.923 0.692 CB 1.399 27 residues pruned to eliminate duplicates Z: 31 22.119 1.874 0.613 0.539 0.933 0.667 CB 1.377 31 residues pruned to eliminate duplicates Z: 31 20.449 1.914 0.511 0.524 0.900 0.600 CB 1.401 31 residues pruned to eliminate duplicates Z: 32 18.215 1.880 0.361 0.521 0.871 0.516 CB 1.438 32 residues pruned to eliminate duplicates Z: 42 22.719 1.936 0.495 0.528 0.976 0.683 CB 1.223 42 residues pruned to eliminate duplicates Z: 17 18.845 1.947 0.586 0.719 0.875 0.688 CB 1.431 17 residues pruned to eliminate duplicates Z: 24 21.872 1.979 0.480 0.635 1.000 0.783 CB 1.372 24 residues pruned to eliminate duplicates Z: 40 21.308 1.933 0.482 0.533 0.897 0.744 CB 1.285 40 residues pruned to eliminate duplicates Z: 30 19.694 1.965 0.533 0.506 0.931 0.621 CB 1.296 30 residues pruned to eliminate duplicates Z: 29 13.605 1.860 0.417 0.506 0.821 0.536 CB 1.181 29 residues pruned to eliminate duplicates Z: 8 7.288 1.800 0.572 0.428 1.000 0.286 CB 1.049 8 residues pruned to eliminate duplicates Z: 36 18.344 1.864 0.401 0.537 1.000 0.600 CB 1.145 36 residues pruned to eliminate duplicates Z: 7 4.153 1.705 0.213 0.545 0.667 0.333 O 1.176 7 residues pruned to eliminate duplicates Z: 38 20.451 1.866 0.430 0.538 0.946 0.622 CB 1.283 38 residues pruned to eliminate duplicates Z: 14 8.523 1.824 0.373 0.504 0.846 0.538 CB 1.112 14 residues pruned to eliminate duplicates Z: 15 7.291 1.812 0.355 0.530 0.714 0.500 CB 1.078 15 residues pruned to eliminate duplicates Z: 16 7.788 1.809 0.490 0.458 0.733 0.400 CB 1.062 16 residues pruned to eliminate duplicates Z: 21 10.796 1.794 0.400 0.440 0.900 0.600 CB 1.136 21 residues pruned to eliminate duplicates Z: 16 10.287 1.820 0.660 0.509 0.733 0.600 CB 1.188 16 residues pruned to eliminate duplicates Z: 27 13.996 1.882 0.616 0.362 0.885 0.577 CB 1.183 27 residues pruned to eliminate duplicates Z: 8 5.371 1.887 0.358 0.446 0.857 0.714 CB 0.977 8 residues pruned to eliminate duplicates Z: 26 12.787 1.807 0.770 0.335 0.840 0.440 CB 1.140 23 residues pruned to eliminate duplicates Z: 7 7.544 1.886 0.417 0.496 0.833 0.667 CA 1.388 7 residues pruned to eliminate duplicates Z: 46 17.391 1.881 0.557 0.449 0.822 0.511 CB 1.135 46 residues pruned to eliminate duplicates Z: 29 8.911 1.729 0.391 0.278 0.750 0.429 CB 1.201 29 residues pruned to eliminate duplicates Z: 14 13.746 1.967 0.701 0.509 1.000 0.769 CB 1.129 14 residues pruned to eliminate duplicates Z: 58 23.587 1.874 0.556 0.563 0.930 0.614 CB 1.084 58 residues pruned to eliminate duplicates Z: 17 12.167 1.926 0.590 0.429 0.875 0.625 CB 1.221 23 residues pruned to eliminate duplicates Z: 8 4.644 1.522 0.591 0.250 0.857 0.429 CB 1.128 8 residues pruned to eliminate duplicates Z: 27 11.342 1.851 0.534 0.383 0.885 0.538 CB 1.003 27 residues pruned to eliminate duplicates Z: 20 9.589 1.890 0.442 0.405 0.789 0.526 CB 1.129 20 residues pruned to eliminate duplicates Z: 7 2.182 1.271 1.006 0.252 0.667 0.333 CB 0.696 Z: 6 4.087 1.262 0.796 0.470 1.000 0.800 N 0.831 4 residues pruned to eliminate duplicates Z: 6 4.032 1.470 0.622 0.276 1.000 0.000 CB 0.975 Z: 6 2.841 1.485 0.069 0.489 1.000 0.600 CA 0.809 5 residues pruned to eliminate duplicates Z: 15 12.075 1.801 0.685 0.604 1.000 0.714 CB 0.964 16 residues pruned to eliminate duplicates Z: 6 2.140 1.447 0.996 0.256 0.800 0.600 CA 0.548 6 residues pruned to eliminate duplicates Z: 26 13.709 1.812 0.631 0.402 0.840 0.600 CB 1.225 50 residues pruned to eliminate duplicates Z: 44 26.104 1.937 0.585 0.555 0.953 0.674 CB 1.289 20 residues pruned to eliminate duplicates Z: 19 15.930 1.868 0.650 0.675 0.833 0.667 CB 1.244 19 residues pruned to eliminate duplicates Z: 36 23.970 1.959 0.579 0.549 0.914 0.629 CB 1.366 36 residues pruned to eliminate duplicates Z: 26 19.116 1.980 0.565 0.577 0.920 0.640 CB 1.245 26 residues pruned to eliminate duplicates Z: 41 23.025 1.938 0.545 0.527 0.900 0.450 CB 1.315 41 residues pruned to eliminate duplicates Z: 47 24.549 1.920 0.635 0.530 0.913 0.565 CB 1.226 47 residues pruned to eliminate duplicates Z: 42 29.245 1.965 0.768 0.539 0.951 0.707 CB 1.330 42 residues pruned to eliminate duplicates Z: 45 28.013 1.953 0.680 0.546 0.932 0.568 CB 1.321 44 residues pruned to eliminate duplicates Z: 15 17.994 1.952 0.756 0.729 1.000 0.786 CB 1.141 15 residues pruned to eliminate duplicates Z: 49 21.961 1.825 0.681 0.469 0.875 0.646 CB 1.218 49 residues pruned to eliminate duplicates Z: 29 17.880 1.916 0.578 0.509 0.893 0.357 CB 1.240 29 residues pruned to eliminate duplicates Z: 38 26.654 1.958 0.627 0.579 0.946 0.649 CB 1.347 38 residues pruned to eliminate duplicates Z: 21 18.011 2.005 0.617 0.572 0.900 0.550 CB 1.288 21 residues pruned to eliminate duplicates Z: 46 27.233 1.964 0.578 0.527 0.956 0.578 CB 1.335 46 residues pruned to eliminate duplicates Z: 36 23.305 1.964 0.655 0.550 0.886 0.571 CB 1.303 36 residues pruned to eliminate duplicates Z: 46 30.235 1.974 0.712 0.541 0.956 0.578 CB 1.341 46 residues pruned to eliminate duplicates Z: 20 18.994 1.873 0.657 0.713 0.947 0.684 CB 1.222 20 residues pruned to eliminate duplicates Z: 32 24.226 1.931 0.837 0.527 0.903 0.677 CB 1.323 32 residues pruned to eliminate duplicates Z: 41 23.422 1.918 0.683 0.485 0.900 0.625 CB 1.294 41 residues pruned to eliminate duplicates Z: 22 16.830 1.941 0.488 0.592 0.952 0.619 CB 1.223 22 residues pruned to eliminate duplicates Z: 36 26.152 1.954 0.655 0.547 0.943 0.714 CB 1.385 36 residues pruned to eliminate duplicates Z: 46 30.838 1.961 0.724 0.570 0.956 0.600 CB 1.330 46 residues pruned to eliminate duplicates 6 1.605 1.593 0.073 0.481 0.600 0.400 CB 0.713 ? Z: 8 11.090 1.877 0.679 0.600 0.857 0.429 CA 1.412 8 residues pruned to eliminate duplicates Z: 12 10.973 1.954 0.637 0.563 0.818 0.364 CB 1.190 12 residues pruned to eliminate duplicates Z: 17 12.894 1.947 0.464 0.496 0.875 0.438 CB 1.298 17 residues pruned to eliminate duplicates Z: 8 5.134 1.388 1.340 0.739 0.857 0.143 CA 0.563 8 residues pruned to eliminate duplicates Z: 12 14.737 1.907 0.689 0.572 0.909 0.636 CB 1.415 12 residues pruned to eliminate duplicates Z: 6 11.664 1.870 0.969 0.752 1.000 0.600 CA 1.131 6 residues pruned to eliminate duplicates Z: 11 18.398 1.989 0.805 0.578 1.000 0.800 CA 1.504 11 residues pruned to eliminate duplicates Z: 47 30.509 1.952 0.646 0.556 0.978 0.652 CB 1.355 47 residues pruned to eliminate duplicates Z: 12 5.081 1.570 0.404 0.414 0.636 0.182 CB 1.195 12 residues pruned to eliminate duplicates Z: 16 16.032 1.819 0.609 0.678 0.867 0.533 CB 1.385 22 residues pruned to eliminate duplicates Z: 16 16.621 1.772 0.760 0.597 0.867 0.600 CB 1.448 16 residues pruned to eliminate duplicates Z: 10 16.610 1.860 0.794 0.713 1.000 0.333 CB 1.368 10 residues pruned to eliminate duplicates Z: 11 16.483 1.789 0.668 0.887 1.000 0.800 CB 1.259 11 residues pruned to eliminate duplicates Z: 18 16.877 1.808 0.790 0.594 0.882 0.471 CB 1.310 18 residues pruned to eliminate duplicates Z: 20 12.743 1.797 0.524 0.704 0.789 0.684 CB 1.123 20 residues pruned to eliminate duplicates Z: 13 12.022 1.727 0.739 0.767 0.833 0.667 CB 1.094 13 residues pruned to eliminate duplicates Z: 18 17.417 1.793 0.744 0.709 0.941 0.529 CB 1.188 32 residues pruned to eliminate duplicates Z: 13 16.165 1.732 0.814 0.678 0.917 0.500 CA 1.375 13 residues pruned to eliminate duplicates Z: 13 12.835 1.805 0.760 0.526 0.917 0.667 CB 1.240 13 residues pruned to eliminate duplicates Z: 20 13.333 1.800 0.733 0.553 0.842 0.421 CB 1.106 20 residues pruned to eliminate duplicates Z: 10 4.427 1.605 0.468 0.201 0.778 0.222 CB 1.148 7 residues pruned to eliminate duplicates Z: 19 13.590 1.636 0.709 0.614 0.889 0.556 CB 1.157 19 residues pruned to eliminate duplicates Z: 12 5.037 1.627 0.623 0.266 0.727 0.364 CB 1.032 12 residues pruned to eliminate duplicates Z: 18 13.543 1.811 0.598 0.534 0.882 0.529 CB 1.245 18 residues pruned to eliminate duplicates Z: 17 12.638 1.720 0.508 0.546 0.875 0.625 CB 1.331 17 residues pruned to eliminate duplicates Z: 9 9.539 1.719 0.564 0.520 0.875 0.750 CB 1.406 9 residues pruned to eliminate duplicates Z: 22 16.008 1.773 0.561 0.603 0.952 0.762 CB 1.202 22 residues pruned to eliminate duplicates Z: 21 11.950 1.727 0.692 0.517 0.800 0.600 CB 1.124 21 residues pruned to eliminate duplicates Z: 28 10.993 1.626 0.493 0.512 0.815 0.481 CB 1.057 28 residues pruned to eliminate duplicates Z: 30 12.329 1.678 0.561 0.491 0.862 0.448 CB 1.023 30 residues pruned to eliminate duplicates Z: 20 12.589 1.661 0.577 0.580 0.842 0.579 CB 1.212 20 residues pruned to eliminate duplicates Z: 20 11.147 1.659 0.440 0.539 0.895 0.579 CB 1.152 20 residues pruned to eliminate duplicates Z: 10 4.367 1.606 0.009 0.458 0.889 0.333 CB 1.054 10 residues pruned to eliminate duplicates Z: 6 6.197 1.800 0.180 0.631 0.800 0.400 O 1.443 6 residues pruned to eliminate duplicates Z: 25 16.412 1.765 0.557 0.573 0.917 0.625 CB 1.240 25 residues pruned to eliminate duplicates Z: 12 6.581 1.627 0.470 0.409 0.909 0.364 CB 1.004 12 residues pruned to eliminate duplicates Z: 18 8.307 1.654 0.370 0.551 0.882 0.588 CB 0.959 18 residues pruned to eliminate duplicates Z: 15 8.567 1.671 0.406 0.540 0.857 0.643 CB 1.093 15 residues pruned to eliminate duplicates Z: 18 11.414 1.651 0.574 0.563 0.882 0.529 CB 1.136 18 residues pruned to eliminate duplicates Z: 15 8.590 1.677 0.397 0.456 0.857 0.571 CB 1.196 17 residues pruned to eliminate duplicates Z: 6 2.116 1.321 0.472 0.386 0.800 0.800 CB 0.687 6 residues pruned to eliminate duplicates Z: 19 8.838 1.581 0.609 0.424 0.833 0.444 CB 1.064 19 residues pruned to eliminate duplicates Z: 15 9.227 1.599 0.557 0.500 0.857 0.643 CB 1.156 15 residues pruned to eliminate duplicates Z: 9 5.905 1.535 0.394 0.682 0.750 0.500 CB 1.100 9 residues pruned to eliminate duplicates Z: 14 12.412 1.772 0.634 0.727 0.769 0.538 CB 1.260 14 residues pruned to eliminate duplicates Z: 28 14.418 1.660 0.586 0.508 0.852 0.556 CB 1.228 35 residues pruned to eliminate duplicates Z: 13 15.743 1.700 0.631 0.851 1.000 0.583 CB 1.213 13 residues pruned to eliminate duplicates Z: 16 13.897 1.713 0.662 0.685 1.000 0.400 CB 1.064 16 residues pruned to eliminate duplicates Z: 15 9.544 1.631 0.457 0.615 0.857 0.500 CB 1.123 15 residues pruned to eliminate duplicates Z: 26 14.235 1.704 0.556 0.604 0.840 0.480 CB 1.158 20 residues pruned to eliminate duplicates Z: 13 15.619 1.731 0.751 0.794 0.917 0.833 CB 1.255 13 residues pruned to eliminate duplicates Z: 14 18.825 1.750 0.832 0.774 1.000 0.615 CB 1.278 14 residues pruned to eliminate duplicates Z: 19 13.448 1.695 0.696 0.708 0.944 0.778 CB 0.966 19 residues pruned to eliminate duplicates Z: 25 10.587 1.657 0.428 0.550 0.917 0.458 CB 0.949 25 residues pruned to eliminate duplicates Z: 13 15.778 1.768 0.703 0.796 1.000 0.833 CB 1.167 13 residues pruned to eliminate duplicates Z: 19 15.312 1.777 0.668 0.619 0.944 0.556 CB 1.152 19 residues pruned to eliminate duplicates Z: 29 14.113 1.701 0.493 0.417 0.893 0.536 CB 1.282 25 residues pruned to eliminate duplicates Z: 6 2.655 1.631 -0.191 0.221 1.000 0.400 CB 1.249 6 residues pruned to eliminate duplicates Z: 26 12.509 1.698 0.527 0.482 0.840 0.440 CB 1.169 26 residues pruned to eliminate duplicates Z: 9 7.105 1.890 0.328 0.297 0.875 0.625 CB 1.435 9 residues pruned to eliminate duplicates Z: 25 13.350 1.703 0.486 0.509 0.875 0.458 CB 1.220 13 residues pruned to eliminate duplicates Z: 7 3.175 1.505 0.543 0.405 0.667 0.333 N 0.925 7 residues pruned to eliminate duplicates Z: 7 9.066 1.657 0.805 0.805 1.000 0.667 CB 0.948 7 residues pruned to eliminate duplicates Z: 7 7.802 1.647 0.939 0.699 0.667 0.333 CB 1.248 7 residues pruned to eliminate duplicates Z: 11 7.282 1.767 0.427 0.306 0.800 0.300 CB 1.417 9 residues pruned to eliminate duplicates Z: 8 7.437 1.630 0.768 0.530 0.714 0.143 O 1.325 11 residues pruned to eliminate duplicates Z: 9 8.735 1.685 0.762 0.554 0.875 0.375 CB 1.128 9 residues pruned to eliminate duplicates Z: 8 9.101 1.621 0.574 0.506 1.000 0.429 O 1.341 7 residues pruned to eliminate duplicates Z: 7 4.944 1.614 0.378 0.246 0.833 0.167 N 1.460 Z: 18 10.780 1.844 0.290 0.749 0.941 0.765 CB 0.936 18 residues pruned to eliminate duplicates Z: 10 9.194 1.829 0.009 0.862 1.000 0.778 CB 1.219 10 residues pruned to eliminate duplicates Z: 11 7.465 1.838 0.205 0.729 0.900 0.900 CB 0.964 11 residues pruned to eliminate duplicates Z: 12 9.454 1.893 0.343 0.749 0.909 0.909 CB 0.987 12 residues pruned to eliminate duplicates Z: 11 8.158 1.917 0.138 0.813 1.000 1.000 CB 0.901 11 residues pruned to eliminate duplicates Z: 20 12.822 1.823 0.341 0.704 0.895 0.684 CB 1.118 20 residues pruned to eliminate duplicates Z: 16 12.713 1.815 0.243 0.756 1.000 0.667 CB 1.159 14 residues pruned to eliminate duplicates Z: 16 14.322 1.779 0.476 0.766 0.933 0.667 CB 1.192 16 residues pruned to eliminate duplicates Z: 28 13.616 1.799 0.471 0.586 0.852 0.630 CB 1.070 29 residues pruned to eliminate duplicates Z: 15 14.153 1.901 0.347 0.812 1.000 0.857 CB 1.126 18 residues pruned to eliminate duplicates Z: 16 15.002 1.884 0.331 0.843 1.000 0.867 CB 1.150 16 residues pruned to eliminate duplicates Z: 21 13.255 1.823 0.498 0.603 0.950 0.600 CB 1.036 19 residues pruned to eliminate duplicates Z: 16 11.264 1.827 0.190 0.807 1.000 0.733 CB 1.023 16 residues pruned to eliminate duplicates Z: 23 11.117 1.747 0.468 0.511 0.818 0.545 CB 1.117 23 residues pruned to eliminate duplicates Z: 27 13.704 1.725 0.646 0.474 0.923 0.615 CB 1.053 27 residues pruned to eliminate duplicates Z: 13 6.267 1.794 0.457 0.308 0.833 0.667 CB 1.028 13 residues pruned to eliminate duplicates Z: 16 6.540 1.771 0.274 0.420 0.800 0.533 CB 1.017 16 residues pruned to eliminate duplicates Z: 9 7.070 1.550 0.538 0.613 1.000 0.875 CB 0.942 12 residues pruned to eliminate duplicates Z: 6 2.542 1.445 0.478 0.335 0.800 0.600 CB 0.796 6 residues pruned to eliminate duplicates Z: 12 4.692 1.799 0.496 0.273 0.727 0.727 CB 0.935 9 residues pruned to eliminate duplicates Z: 6 3.368 1.306 0.645 0.433 1.000 0.800 CB 0.751 Z: 6 4.947 1.594 0.441 0.279 1.000 0.400 N 1.236 6 residues pruned to eliminate duplicates Z: 12 15.221 1.836 0.738 0.538 1.000 0.545 CB 1.385 12 residues pruned to eliminate duplicates Z: 16 11.524 1.687 0.416 0.741 1.000 0.600 CB 1.004 18 residues pruned to eliminate duplicates Z: 14 9.771 1.650 0.276 0.794 0.923 0.769 CB 1.077 14 residues pruned to eliminate duplicates Z: 17 16.775 1.771 0.733 0.619 0.938 0.812 CB 1.302 17 residues pruned to eliminate duplicates Z: 7 5.331 1.506 0.462 0.751 0.833 0.667 N 0.949 7 residues pruned to eliminate duplicates Z: 19 9.528 1.624 0.660 0.428 0.833 0.444 N 1.077 19 residues pruned to eliminate duplicates Z: 15 7.914 1.659 0.237 0.753 1.000 1.000 CB 0.823 15 residues pruned to eliminate duplicates Z: 17 10.338 1.790 0.532 0.585 0.750 0.688 CB 1.159 17 residues pruned to eliminate duplicates Z: 10 12.009 1.714 0.462 0.762 0.889 0.778 CB 1.425 10 residues pruned to eliminate duplicates Z: 10 13.309 1.691 0.912 0.683 1.000 0.667 CB 1.160 10 residues pruned to eliminate duplicates Z: 14 9.515 1.644 0.675 0.496 0.769 0.462 CB 1.252 14 residues pruned to eliminate duplicates Z: 11 12.191 1.743 0.833 0.702 1.000 0.800 CB 1.004 11 residues pruned to eliminate duplicates Z: 10 11.688 1.762 0.655 0.798 0.889 0.889 CB 1.158 10 residues pruned to eliminate duplicates Z: 12 11.054 1.690 0.544 0.666 1.000 0.818 CB 1.096 12 residues pruned to eliminate duplicates Z: 10 9.748 1.710 0.505 0.835 0.889 0.889 CB 1.065 10 residues pruned to eliminate duplicates Z: 13 9.479 1.656 0.551 0.710 0.917 0.667 CB 0.961 13 residues pruned to eliminate duplicates Z: 13 12.930 1.727 0.528 0.666 1.000 0.667 CB 1.213 13 residues pruned to eliminate duplicates Z: 13 3.261 1.513 0.457 0.318 0.750 0.500 CB 0.696 13 residues pruned to eliminate duplicates Z: 10 6.406 1.763 0.674 0.377 0.778 0.556 CB 1.061 10 residues pruned to eliminate duplicates Z: 17 7.961 1.660 0.703 0.540 0.688 0.438 CB 0.985 17 residues pruned to eliminate duplicates Z: 17 11.687 1.654 0.756 0.480 0.875 0.562 CB 1.173 17 residues pruned to eliminate duplicates Z: 7 4.617 1.504 0.466 0.462 0.833 0.500 CA 1.066 5 residues pruned to eliminate duplicates Z: 9 5.954 1.577 0.330 0.565 0.750 0.250 CB 1.257 10 residues pruned to eliminate duplicates Z: 8 7.099 1.601 0.448 0.572 0.857 0.429 CB 1.261 8 residues pruned to eliminate duplicates Z: 7 4.226 1.511 0.576 0.531 1.000 0.500 CB 0.703 6 residues pruned to eliminate duplicates Z: 6 5.503 1.530 0.625 0.667 1.000 1.000 CB 0.848 Z: 7 5.020 1.599 0.777 0.401 0.833 0.500 CA 0.961 Z: 6 3.114 1.371 0.789 0.476 1.000 0.800 N 0.582 Z: 7 11.165 1.756 0.361 0.853 1.000 0.667 N 1.410 7 residues pruned to eliminate duplicates Z: 18 16.617 1.944 0.693 0.516 0.941 0.647 CB 1.281 18 residues pruned to eliminate duplicates Z: 16 14.966 1.934 0.714 0.532 1.000 0.800 CB 1.130 16 residues pruned to eliminate duplicates Z: 18 16.660 1.942 0.847 0.540 0.941 0.765 CB 1.151 18 residues pruned to eliminate duplicates Z: 9 10.485 1.656 0.895 0.437 1.000 0.750 CA 1.261 9 residues pruned to eliminate duplicates Z: 16 19.627 1.998 0.739 0.554 1.000 0.867 CB 1.384 16 residues pruned to eliminate duplicates Z: 16 17.085 1.985 0.947 0.534 0.933 0.800 CB 1.183 16 residues pruned to eliminate duplicates Z: 19 16.324 1.947 0.693 0.496 0.944 0.722 CB 1.241 19 residues pruned to eliminate duplicates Z: 14 23.437 2.057 0.870 0.667 1.000 0.923 CB 1.447 14 residues pruned to eliminate duplicates Z: 7 2.545 1.544 0.312 0.402 0.667 0.500 CB 0.853 7 residues pruned to eliminate duplicates Z: 14 11.942 1.930 0.552 0.475 0.846 0.615 CB 1.340 15 residues pruned to eliminate duplicates Z: 6 7.985 1.782 0.805 0.458 1.000 0.400 CA 1.159 6 residues pruned to eliminate duplicates Z: 9 8.103 1.892 0.557 0.292 1.000 0.500 CA 1.228 9 residues pruned to eliminate duplicates Z: 12 10.135 1.888 0.547 0.351 0.909 0.364 CA 1.352 11 residues pruned to eliminate duplicates Z: 6 9.563 1.921 0.719 0.574 1.000 0.600 CA 1.205 6 residues pruned to eliminate duplicates Z: 16 7.282 1.891 0.409 0.247 0.733 0.400 CB 1.289 15 residues pruned to eliminate duplicates Z: 12 5.919 1.666 0.386 0.427 0.818 0.455 CB 1.019 12 residues pruned to eliminate duplicates Z: 12 11.266 1.862 0.033 0.805 1.000 0.909 CB 1.354 12 residues pruned to eliminate duplicates Z: 13 4.877 1.525 0.340 0.339 0.750 0.417 CB 1.096 Z: 7 8.389 1.806 0.137 0.882 1.000 1.000 CB 1.207 20 residues pruned to eliminate duplicates Z: 9 5.841 1.749 -0.154 0.803 0.875 0.750 CB 1.223 9 residues pruned to eliminate duplicates Z: 14 15.233 1.844 0.587 0.803 0.846 0.769 CB 1.309 14 residues pruned to eliminate duplicates Z: 15 15.762 1.903 0.487 0.795 0.857 0.786 CB 1.341 15 residues pruned to eliminate duplicates Z: 35 13.106 1.797 0.384 0.520 0.824 0.588 CB 1.076 30 residues pruned to eliminate duplicates Z: 14 18.913 1.927 0.325 0.911 1.000 0.923 CB 1.455 14 residues pruned to eliminate duplicates Z: 7 12.763 1.943 1.014 0.681 0.833 0.667 CB 1.353 7 residues pruned to eliminate duplicates Z: 19 14.215 1.836 0.461 0.601 0.889 0.722 CB 1.276 19 residues pruned to eliminate duplicates Z: 22 18.133 1.833 0.454 0.686 0.952 0.571 CB 1.315 23 residues pruned to eliminate duplicates Z: 14 20.115 1.906 0.436 0.878 1.000 0.846 CB 1.479 14 residues pruned to eliminate duplicates Z: 15 14.408 1.887 0.244 0.854 0.929 0.786 CB 1.305 15 residues pruned to eliminate duplicates Z: 26 13.554 1.773 0.316 0.648 0.880 0.600 CB 1.151 26 residues pruned to eliminate duplicates Z: 18 11.177 1.755 0.618 0.536 0.765 0.529 CB 1.205 18 residues pruned to eliminate duplicates Z: 25 13.824 1.771 0.403 0.552 0.958 0.500 CB 1.127 25 residues pruned to eliminate duplicates Z: 13 5.439 1.817 0.044 0.370 1.000 0.750 CB 0.951 13 residues pruned to eliminate duplicates Z: 18 8.477 1.835 0.539 0.288 0.882 0.529 CB 1.046 18 residues pruned to eliminate duplicates Z: 8 5.088 1.566 0.524 0.396 0.857 0.714 CB 1.049 8 residues pruned to eliminate duplicates Z: 9 4.513 1.663 0.256 0.347 0.875 0.375 CB 1.030 9 residues pruned to eliminate duplicates Z: 24 14.601 1.816 0.487 0.621 0.957 0.609 CB 1.051 24 residues pruned to eliminate duplicates Z: 17 6.982 1.713 0.427 0.363 0.875 0.625 CB 0.945 17 residues pruned to eliminate duplicates Z: 8 6.827 2.030 0.186 0.618 0.857 0.714 CB 1.118 8 residues pruned to eliminate duplicates Z: 19 9.985 1.801 0.513 0.444 1.000 0.611 CB 0.915 19 residues pruned to eliminate duplicates Z: 11 10.194 1.903 0.582 0.549 0.900 0.700 CB 1.135 11 residues pruned to eliminate duplicates Z: 12 11.814 1.923 0.523 0.413 1.000 0.636 CB 1.332 12 residues pruned to eliminate duplicates Z: 12 11.116 1.911 0.631 0.375 0.909 0.636 CB 1.352 12 residues pruned to eliminate duplicates Z: 27 16.778 1.890 0.264 0.544 0.885 0.538 CB 1.491 25 residues pruned to eliminate duplicates Z: 12 12.980 1.795 0.426 0.539 0.909 0.545 CB 1.619 11 residues pruned to eliminate duplicates Z: 12 12.396 1.746 0.227 0.679 1.000 0.727 CB 1.480 12 residues pruned to eliminate duplicates Z: 17 11.169 1.771 0.337 0.410 0.875 0.562 CB 1.481 17 residues pruned to eliminate duplicates Z: 8 13.672 1.791 0.653 0.827 0.857 0.571 N 1.535 8 residues pruned to eliminate duplicates Z: 10 9.462 1.763 0.574 0.568 0.778 0.556 CB 1.368 10 residues pruned to eliminate duplicates Z: 24 18.351 1.960 0.442 0.570 0.870 0.565 CB 1.456 24 residues pruned to eliminate duplicates Z: 33 17.936 1.810 0.413 0.507 0.875 0.531 CB 1.408 33 residues pruned to eliminate duplicates Z: 26 18.914 1.905 0.517 0.584 0.880 0.680 CB 1.373 26 residues pruned to eliminate duplicates Z: 30 11.716 1.881 0.314 0.433 0.759 0.379 CB 1.244 30 residues pruned to eliminate duplicates Z: 18 15.154 1.826 0.510 0.623 0.882 0.471 CB 1.346 18 residues pruned to eliminate duplicates Z: 23 9.831 1.822 0.287 0.426 0.773 0.455 CB 1.249 23 residues pruned to eliminate duplicates Z: 18 9.680 1.827 0.424 0.432 0.882 0.529 CB 1.098 18 residues pruned to eliminate duplicates Z: 27 19.200 1.856 0.522 0.541 0.885 0.423 CB 1.447 27 residues pruned to eliminate duplicates Z: 19 14.391 1.801 0.536 0.516 0.889 0.500 CA 1.358 19 residues pruned to eliminate duplicates Z: 18 12.884 1.785 0.496 0.522 0.882 0.588 CB 1.297 18 residues pruned to eliminate duplicates Z: 13 11.861 1.852 0.415 0.521 0.917 0.750 CB 1.395 13 residues pruned to eliminate duplicates Z: 15 15.162 1.885 0.779 0.633 0.786 0.571 N 1.358 15 residues pruned to eliminate duplicates Z: 18 12.462 1.828 0.522 0.533 0.882 0.706 CB 1.192 18 residues pruned to eliminate duplicates Z: 26 17.394 1.829 0.612 0.457 0.880 0.520 CB 1.400 26 residues pruned to eliminate duplicates Z: 25 19.495 1.929 0.507 0.613 0.917 0.542 CB 1.342 25 residues pruned to eliminate duplicates Z: 14 17.378 1.911 0.723 0.629 1.000 0.538 CA 1.297 14 residues pruned to eliminate duplicates Z: 39 23.900 2.020 0.524 0.577 0.921 0.605 CB 1.270 39 residues pruned to eliminate duplicates Z: 31 18.162 1.965 0.393 0.585 0.933 0.800 CB 1.197 31 residues pruned to eliminate duplicates Z: 19 22.914 2.001 0.505 0.718 1.000 0.667 CB 1.472 19 residues pruned to eliminate duplicates Z: 19 19.830 1.985 0.430 0.694 0.944 0.722 CB 1.460 19 residues pruned to eliminate duplicates Z: 37 25.169 2.002 0.540 0.594 0.944 0.583 CB 1.316 37 residues pruned to eliminate duplicates Z: 32 21.376 2.026 0.440 0.547 0.903 0.548 CB 1.392 32 residues pruned to eliminate duplicates Z: 45 26.146 1.936 0.600 0.570 0.909 0.500 CB 1.309 45 residues pruned to eliminate duplicates Z: 24 22.561 2.033 0.514 0.616 0.957 0.739 CB 1.432 24 residues pruned to eliminate duplicates Z: 40 20.250 1.909 0.605 0.490 0.846 0.487 CB 1.263 40 residues pruned to eliminate duplicates Z: 41 24.049 1.954 0.597 0.548 0.900 0.550 CB 1.292 41 residues pruned to eliminate duplicates Z: 33 19.065 1.889 0.563 0.548 0.906 0.469 CB 1.201 33 residues pruned to eliminate duplicates Z: 25 21.389 2.011 0.696 0.589 0.833 0.708 CB 1.411 25 residues pruned to eliminate duplicates Z: 16 12.884 1.946 0.741 0.418 0.800 0.400 CB 1.337 20 residues pruned to eliminate duplicates Z: 11 11.962 1.615 1.146 0.526 0.900 0.600 CB 1.182 11 residues pruned to eliminate duplicates Z: 38 26.077 1.981 0.571 0.580 0.946 0.514 CB 1.348 38 residues pruned to eliminate duplicates Z: 17 13.361 1.933 0.740 0.477 0.875 0.625 CB 1.161 16 residues pruned to eliminate duplicates Z: 6 7.477 1.684 0.556 0.475 1.000 0.600 O 1.308 6 residues pruned to eliminate duplicates Z: 27 20.539 2.022 0.666 0.546 0.885 0.654 CB 1.292 27 residues pruned to eliminate duplicates Z: 27 19.400 2.021 0.607 0.543 0.885 0.692 CB 1.270 27 residues pruned to eliminate duplicates Z: 6 9.144 1.614 1.113 0.446 1.000 0.400 CA 1.268 6 residues pruned to eliminate duplicates Z: 9 8.592 1.717 0.823 0.865 1.000 0.625 CB 0.711 9 residues pruned to eliminate duplicates Z: 10 10.122 1.483 0.665 0.774 1.000 0.444 CB 1.073 8 residues pruned to eliminate duplicates Z: 14 16.677 1.646 0.701 0.852 1.000 0.769 O 1.222 15 residues pruned to eliminate duplicates Z: 14 17.345 1.634 0.730 0.881 1.000 0.923 O 1.232 14 residues pruned to eliminate duplicates Z: 11 12.577 1.655 0.849 0.851 0.900 0.500 CB 1.069 11 residues pruned to eliminate duplicates Z: 10 12.770 1.592 1.079 0.739 0.889 0.778 CB 1.168 10 residues pruned to eliminate duplicates Z: 12 10.575 1.604 0.676 0.638 0.909 0.727 CB 1.147 12 residues pruned to eliminate duplicates Z: 13 11.154 1.636 0.591 0.598 0.917 0.500 N 1.230 13 residues pruned to eliminate duplicates Z: 11 17.569 1.726 0.746 0.832 1.000 0.800 CB 1.384 12 residues pruned to eliminate duplicates Z: 13 16.426 1.720 0.795 0.736 0.917 0.750 CB 1.355 14 residues pruned to eliminate duplicates Z: 13 13.366 1.708 0.615 0.784 0.833 0.667 CB 1.307 13 residues pruned to eliminate duplicates Z: 13 10.263 1.649 0.554 0.526 0.917 0.333 CB 1.229 11 residues pruned to eliminate duplicates Z: 10 14.463 1.862 0.786 0.682 0.889 0.444 CB 1.379 12 residues pruned to eliminate duplicates Z: 11 16.652 1.695 0.928 0.753 0.900 0.800 CB 1.429 14 residues pruned to eliminate duplicates Z: 10 15.062 1.724 0.863 0.728 1.000 0.556 N 1.272 10 residues pruned to eliminate duplicates Z: 12 12.993 1.663 0.674 0.627 0.909 0.636 CB 1.374 12 residues pruned to eliminate duplicates Z: 15 13.947 1.755 0.789 0.529 0.857 0.429 CB 1.346 15 residues pruned to eliminate duplicates Z: 15 14.962 1.751 0.825 0.542 0.857 0.571 N 1.401 26 residues pruned to eliminate duplicates Z: 10 4.663 1.654 0.289 0.483 0.667 0.222 CB 1.112 Z: 13 11.670 1.696 0.455 0.869 1.000 0.917 CB 0.997 13 residues pruned to eliminate duplicates Z: 12 7.726 1.692 0.501 0.544 0.909 0.818 CB 0.966 12 residues pruned to eliminate duplicates Z: 12 9.368 1.679 0.750 0.535 0.818 0.636 CB 1.135 12 residues pruned to eliminate duplicates Z: 14 11.161 1.706 0.552 0.731 1.000 0.692 CB 0.949 13 residues pruned to eliminate duplicates Z: 14 13.368 1.683 0.378 0.774 0.923 0.846 N 1.359 14 residues pruned to eliminate duplicates Z: 8 7.962 1.706 0.832 0.614 0.857 0.714 CB 1.008 8 residues pruned to eliminate duplicates Z: 8 9.601 1.686 0.234 0.739 1.000 0.857 CB 1.407 9 residues pruned to eliminate duplicates Z: 14 16.195 1.664 0.753 0.855 0.923 0.846 CB 1.231 12 residues pruned to eliminate duplicates Z: 13 14.129 1.732 0.472 0.811 0.917 0.750 CB 1.331 13 residues pruned to eliminate duplicates Z: 13 11.633 1.739 0.499 0.696 0.917 0.750 CB 1.175 15 residues pruned to eliminate duplicates Z: 6 5.138 1.467 0.652 0.789 1.000 0.800 CB 0.735 Z: 7 5.432 1.193 0.893 0.599 1.000 0.333 O 0.894 7 residues pruned to eliminate duplicates Z: 9 3.864 1.296 0.630 0.385 0.875 0.125 N 0.835 9 residues pruned to eliminate duplicates Z: 15 8.038 1.719 0.347 0.516 0.857 0.714 CB 1.065 15 residues pruned to eliminate duplicates Z: 21 10.680 1.606 0.407 0.682 0.800 0.650 CB 1.118 21 residues pruned to eliminate duplicates Z: 13 4.948 1.647 0.205 0.515 0.750 0.583 CB 0.945 13 residues pruned to eliminate duplicates Z: 12 8.322 1.660 0.319 0.565 0.909 0.545 N 1.185 12 residues pruned to eliminate duplicates Z: 13 8.548 1.703 0.372 0.521 0.833 0.500 N 1.241 11 residues pruned to eliminate duplicates Z: 16 13.788 1.790 0.373 0.851 0.933 0.733 CB 1.149 18 residues pruned to eliminate duplicates Z: 15 14.311 1.810 0.352 0.899 1.000 0.929 CB 1.117 15 residues pruned to eliminate duplicates Z: 16 12.190 1.767 0.314 0.818 0.933 0.800 CB 1.102 16 residues pruned to eliminate duplicates Z: 15 14.076 1.820 0.538 0.826 0.929 0.786 CB 1.091 15 residues pruned to eliminate duplicates Z: 21 12.884 1.742 0.520 0.639 0.850 0.600 CB 1.124 19 residues pruned to eliminate duplicates Z: 15 16.225 1.810 0.484 0.928 1.000 0.929 CB 1.131 17 residues pruned to eliminate duplicates Z: 16 15.030 1.701 0.393 0.887 1.000 0.933 CB 1.181 16 residues pruned to eliminate duplicates Z: 14 11.813 1.842 0.505 0.759 0.923 0.615 CB 1.017 14 residues pruned to eliminate duplicates Z: 9 6.324 1.692 0.447 0.596 0.750 0.625 CB 1.111 9 residues pruned to eliminate duplicates Z: 32 14.676 1.698 0.352 0.615 0.871 0.677 CB 1.181 32 residues pruned to eliminate duplicates Z: 16 13.371 1.737 0.300 0.892 1.000 0.867 CB 1.098 16 residues pruned to eliminate duplicates Z: 17 10.725 1.741 0.331 0.620 0.812 0.625 CB 1.271 17 residues pruned to eliminate duplicates Z: 18 13.356 1.797 0.309 0.765 1.000 0.647 CB 1.088 18 residues pruned to eliminate duplicates Z: 13 13.887 1.918 0.327 0.904 1.000 1.000 CB 1.122 13 residues pruned to eliminate duplicates Z: 12 11.878 1.885 0.378 0.770 0.818 0.727 CB 1.327 12 residues pruned to eliminate duplicates Z: 12 12.476 1.921 0.332 0.772 0.818 0.636 CB 1.413 12 residues pruned to eliminate duplicates Z: 16 12.396 1.917 0.212 0.787 0.867 0.600 CB 1.235 16 residues pruned to eliminate duplicates Z: 18 10.399 1.799 0.431 0.648 0.824 0.529 CB 1.037 18 residues pruned to eliminate duplicates Z: 14 10.540 1.736 0.350 0.722 0.769 0.231 CB 1.328 14 residues pruned to eliminate duplicates Z: 11 13.154 1.996 0.160 0.843 1.000 0.700 CB 1.337 11 residues pruned to eliminate duplicates Z: 25 10.028 1.733 0.227 0.590 0.875 0.500 CB 1.009 25 residues pruned to eliminate duplicates Z: 23 13.149 1.853 0.281 0.672 0.864 0.727 CB 1.167 23 residues pruned to eliminate duplicates Z: 25 14.730 1.866 0.440 0.636 0.875 0.667 CB 1.126 25 residues pruned to eliminate duplicates Z: 24 12.629 1.846 0.466 0.620 0.826 0.565 CB 1.052 24 residues pruned to eliminate duplicates Z: 23 16.675 1.890 0.486 0.710 0.955 0.864 CB 1.096 23 residues pruned to eliminate duplicates Z: 25 14.490 1.829 0.431 0.619 0.958 0.625 CB 1.054 25 residues pruned to eliminate duplicates Z: 11 10.518 1.817 0.743 0.448 0.900 0.700 CB 1.231 11 residues pruned to eliminate duplicates Z: 21 9.408 1.664 0.310 0.346 0.900 0.450 CA 1.267 21 residues pruned to eliminate duplicates Z: 22 15.089 1.898 0.597 0.711 0.857 0.571 CB 1.046 22 residues pruned to eliminate duplicates Z: 15 7.522 1.661 0.444 0.503 0.714 0.357 CB 1.170 15 residues pruned to eliminate duplicates Z: 24 12.438 1.797 0.294 0.677 0.913 0.696 CB 1.038 24 residues pruned to eliminate duplicates Z: 22 13.521 1.805 0.443 0.714 0.857 0.571 CB 1.089 22 residues pruned to eliminate duplicates Z: 9 9.468 1.890 0.218 0.625 1.000 0.750 CB 1.293 9 residues pruned to eliminate duplicates Z: 16 9.535 1.935 0.287 0.407 0.867 0.733 CB 1.257 17 residues pruned to eliminate duplicates Z: 6 3.601 1.419 0.770 0.343 0.800 0.400 N 0.950 Z: 6 5.012 1.966 0.854 0.232 0.800 0.200 CB 1.051 6 residues pruned to eliminate duplicates Z: 10 7.079 1.896 0.465 0.215 1.000 0.333 CB 1.189 16 residues pruned to eliminate duplicates Z: 11 8.728 1.875 0.635 0.469 0.700 0.600 CB 1.328 11 residues pruned to eliminate duplicates Z: 10 13.683 1.944 0.782 0.477 1.000 0.667 CB 1.347 10 residues pruned to eliminate duplicates Z: 7 9.042 1.629 0.706 0.883 1.000 0.833 CB 0.960 9 residues pruned to eliminate duplicates Z: 6 7.160 1.393 1.085 0.808 1.000 0.800 CB 0.843 5 residues pruned to eliminate duplicates Z: 10 8.593 1.398 0.651 0.813 1.000 0.778 CB 0.945 9 residues pruned to eliminate duplicates Z: 9 7.632 1.389 0.486 0.873 1.000 0.750 CB 0.952 10 residues pruned to eliminate duplicates Z: 8 4.951 1.521 0.373 0.801 0.857 0.714 CB 0.803 8 residues pruned to eliminate duplicates Z: 9 6.196 1.557 0.399 0.777 0.875 0.750 CB 0.901 9 residues pruned to eliminate duplicates Z: 13 10.400 1.884 0.438 0.503 0.833 0.500 CB 1.327 12 residues pruned to eliminate duplicates 6 1.544 1.315 0.574 0.308 1.000 0.400 CA 0.413 ? Z: 7 6.855 1.503 0.575 0.466 1.000 0.500 CA 1.224 7 residues pruned to eliminate duplicates Z: 12 10.177 1.907 0.702 0.548 0.909 0.636 CB 0.992 13 residues pruned to eliminate duplicates Z: 8 7.224 1.564 0.682 0.850 0.857 0.857 CB 0.897 3 residues pruned to eliminate duplicates Z: 15 11.356 1.830 0.338 0.726 0.857 0.714 CB 1.180 22 residues pruned to eliminate duplicates Z: 11 15.257 1.941 0.198 0.830 1.000 0.800 CA 1.560 11 residues pruned to eliminate duplicates Z: 7 6.840 1.898 0.202 0.657 0.833 0.667 CB 1.270 7 residues pruned to eliminate duplicates Z: 17 13.778 1.827 0.318 0.689 0.875 0.750 CB 1.375 17 residues pruned to eliminate duplicates Z: 17 16.301 1.916 0.457 0.696 1.000 0.688 CB 1.220 17 residues pruned to eliminate duplicates Z: 13 20.032 2.023 0.711 0.826 0.917 0.833 CB 1.374 13 residues pruned to eliminate duplicates Z: 17 14.393 1.889 0.719 0.636 0.812 0.688 CB 1.201 17 residues pruned to eliminate duplicates Z: 16 14.575 1.784 0.860 0.707 0.867 0.600 CB 1.084 16 residues pruned to eliminate duplicates Z: 21 14.648 1.872 0.816 0.561 0.750 0.600 CB 1.211 21 residues pruned to eliminate duplicates Z: 17 20.186 1.898 0.927 0.675 0.875 0.812 CB 1.343 17 residues pruned to eliminate duplicates Z: 15 20.576 2.000 0.988 0.744 1.000 0.786 CB 1.112 15 residues pruned to eliminate duplicates Z: 13 20.327 2.014 1.055 0.726 1.000 0.833 CB 1.157 13 residues pruned to eliminate duplicates Z: 9 6.491 1.666 0.357 0.572 1.000 0.500 CB 0.947 9 residues pruned to eliminate duplicates 739 residues left after pruning, divided into chains as follows: A: 12 B: 6 C: 6 D: 6 E: 6 F: 17 G: 10 H: 6 I: 11 J: 11 K: 10 L: 12 M: 18 N: 7 O: 60 P: 22 Q: 34 R: 25 S: 8 T: 24 U: 11 V: 6 W: 39 X: 14 Y: 30 Z: 40 Z: 47 Z: 12 Z: 12 Z: 32 Z: 34 Z: 76 Z: 7 Z: 68 CC for partial structure against native data = 28.27 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.462, Connect. = 0.661 for dens.mod. cycle 1 = 0.300, Contrast = 0.537, Connect. = 0.690 for dens.mod. cycle 2 = 0.300, Contrast = 0.627, Connect. = 0.723 for dens.mod. cycle 3 = 0.300, Contrast = 0.640, Connect. = 0.728 for dens.mod. cycle 4 = 0.300, Contrast = 0.651, Connect. = 0.731 for dens.mod. cycle 5 = 0.300, Contrast = 0.657, Connect. = 0.734 for dens.mod. cycle 6 = 0.300, Contrast = 0.661, Connect. = 0.736 for dens.mod. cycle 7 = 0.300, Contrast = 0.663, Connect. = 0.738 for dens.mod. cycle 8 = 0.300, Contrast = 0.664, Connect. = 0.739 for dens.mod. cycle 9 = 0.300, Contrast = 0.665, Connect. = 0.740 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 4195 peaks > 0.5 sigma used to seed fragment search Space for about 1615 unique residues taking solvent into account 1099 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 13.099 2.038 0.616 0.675 1.000 0.667 CB 1.382 B: 8 15.122 2.002 0.296 0.864 1.000 0.857 CB 1.614 C: 15 11.300 1.872 0.746 0.735 0.786 0.643 CB 0.952 D: 14 25.833 1.984 0.753 0.904 1.000 0.923 CB 1.467 E: 7 8.179 1.756 0.717 0.786 0.833 0.833 CA 1.033 F: 11 9.531 1.879 0.671 0.390 0.800 0.600 CB 1.348 G: 7 9.424 1.914 0.434 0.807 1.000 0.667 N 1.073 H: 17 16.290 1.845 0.363 0.756 0.938 0.688 CB 1.375 I: 7 14.980 1.844 0.969 0.832 1.000 0.833 N 1.265 J: 14 24.040 1.998 0.670 0.871 1.000 1.000 CA 1.457 13 residues pruned to eliminate duplicates K: 17 12.975 1.655 0.651 0.900 0.875 0.562 CB 0.969 L: 9 9.689 1.639 0.325 0.705 1.000 0.875 CB 1.309 M: 15 19.155 1.940 0.753 0.758 1.000 0.786 CB 1.197 N: 10 8.204 1.931 0.384 0.486 1.000 0.778 CB 1.038 7 residues pruned to eliminate duplicates O: 8 16.873 1.872 0.795 0.887 1.000 0.857 CA 1.368 7 residues pruned to eliminate duplicates P: 11 13.334 1.922 0.655 0.917 1.000 0.900 CB 0.936 Q: 10 10.364 1.987 0.501 0.549 1.000 0.778 CB 1.104 R: 16 15.683 1.987 0.697 0.828 1.000 0.933 CB 0.904 S: 9 8.895 1.664 0.556 0.837 0.875 0.875 N 1.038 10 residues pruned to eliminate duplicates T: 6 5.802 1.835 0.554 0.636 1.000 0.600 CB 0.801 U: 13 18.976 1.940 0.861 0.770 1.000 0.583 CB 1.195 13 residues pruned to eliminate duplicates V: 11 14.683 1.727 0.561 0.735 1.000 0.800 N 1.394 W: 11 21.982 1.908 0.852 0.887 1.000 1.000 CB 1.419 11 residues pruned to eliminate duplicates X: 17 16.052 1.816 0.371 0.773 1.000 0.688 CB 1.266 17 residues pruned to eliminate duplicates Y: 17 20.274 1.796 0.513 0.860 1.000 0.688 CB 1.372 15 residues pruned to eliminate duplicates Z: 17 17.133 1.824 0.298 0.894 1.000 0.938 CB 1.297 17 residues pruned to eliminate duplicates Z: 19 18.202 1.909 0.558 0.809 0.944 0.500 CB 1.167 16 residues pruned to eliminate duplicates Z: 34 24.312 1.928 0.575 0.623 0.939 0.758 CB 1.322 17 residues pruned to eliminate duplicates Z: 9 10.520 1.853 0.573 0.874 1.000 0.750 CB 0.929 9 residues pruned to eliminate duplicates Z: 14 20.643 2.002 0.641 0.882 0.923 0.846 CB 1.366 14 residues pruned to eliminate duplicates Z: 7 10.249 1.766 0.208 0.857 1.000 1.000 CA 1.446 7 residues pruned to eliminate duplicates Z: 7 8.966 1.618 0.295 0.790 1.000 0.667 CA 1.353 Z: 6 15.314 1.980 0.623 0.804 1.000 0.800 CB 1.634 6 residues pruned to eliminate duplicates Z: 12 13.746 1.854 0.724 0.540 0.909 0.636 CB 1.371 Z: 22 7.108 1.721 0.199 0.343 0.857 0.286 CB 1.040 Z: 14 5.708 1.735 0.470 0.315 0.615 0.385 CB 1.237 Z: 13 7.736 1.565 0.539 0.565 0.833 0.500 N 1.045 Z: 12 15.761 1.936 0.248 0.885 1.000 0.909 CB 1.420 Z: 10 9.283 1.950 0.398 0.511 1.000 0.556 CB 1.123 10 residues pruned to eliminate duplicates Z: 9 8.151 1.790 0.202 0.865 0.875 0.875 CB 1.121 9 residues pruned to eliminate duplicates Z: 35 23.396 1.922 0.399 0.599 1.000 0.676 CB 1.357 35 residues pruned to eliminate duplicates Z: 14 24.412 1.991 0.738 0.882 1.000 0.846 CB 1.416 14 residues pruned to eliminate duplicates Z: 14 19.761 1.866 0.590 0.920 1.000 0.769 CB 1.301 14 residues pruned to eliminate duplicates Z: 11 9.104 1.708 0.516 0.419 0.800 0.400 CB 1.512 Z: 11 13.835 2.070 0.677 0.438 0.900 0.700 CB 1.494 6 residues pruned to eliminate duplicates Z: 11 11.540 1.789 0.307 0.741 0.900 0.600 CB 1.398 11 residues pruned to eliminate duplicates Z: 13 14.685 1.818 0.702 0.789 1.000 0.667 CB 1.063 13 residues pruned to eliminate duplicates Z: 11 13.761 1.876 0.764 0.457 0.900 0.500 CB 1.526 11 residues pruned to eliminate duplicates Z: 10 18.805 1.857 0.798 0.867 1.000 1.000 CB 1.373 Z: 8 16.780 2.033 0.345 0.861 1.000 0.857 CB 1.705 7 residues pruned to eliminate duplicates Z: 12 14.002 1.896 0.447 0.643 0.909 0.818 CB 1.481 Z: 14 19.903 1.950 0.529 0.869 0.923 0.923 CB 1.465 14 residues pruned to eliminate duplicates Z: 15 21.638 1.921 0.656 0.837 0.929 0.857 N 1.465 15 residues pruned to eliminate duplicates Z: 7 10.078 1.758 1.012 0.616 0.833 0.500 CA 1.251 Z: 17 15.444 1.791 0.435 0.766 0.875 0.688 CB 1.357 7 residues pruned to eliminate duplicates Z: 13 9.821 1.649 0.857 0.744 0.750 0.417 CB 0.993 Z: 17 12.047 1.924 0.297 0.783 0.812 0.562 CB 1.158 17 residues pruned to eliminate duplicates Z: 10 11.479 1.855 0.456 0.523 0.889 0.556 CB 1.557 6 residues pruned to eliminate duplicates Z: 13 16.967 1.731 0.589 0.903 1.000 0.917 CB 1.269 10 residues pruned to eliminate duplicates Z: 17 22.195 1.781 0.855 0.748 0.938 0.625 CB 1.435 17 residues pruned to eliminate duplicates Z: 16 16.567 1.857 0.662 0.908 1.000 0.800 CB 0.984 16 residues pruned to eliminate duplicates Z: 12 18.527 1.936 0.622 0.858 1.000 0.727 CB 1.310 12 residues pruned to eliminate duplicates Z: 13 12.271 1.664 0.482 0.684 0.917 0.667 CB 1.323 13 residues pruned to eliminate duplicates Z: 7 8.869 1.706 0.223 0.839 1.000 0.833 CB 1.295 7 residues pruned to eliminate duplicates Z: 12 12.104 1.796 0.364 0.899 1.000 1.000 CB 1.064 13 residues pruned to eliminate duplicates Z: 18 10.941 1.767 0.420 0.762 0.882 0.706 CB 0.950 Z: 21 9.945 1.744 0.456 0.363 0.800 0.500 CB 1.268 8 residues pruned to eliminate duplicates Z: 29 22.842 1.980 0.749 0.521 0.893 0.571 CB 1.367 21 residues pruned to eliminate duplicates Z: 10 9.546 1.812 0.548 0.552 0.889 0.667 CB 1.213 Z: 7 8.868 1.675 0.792 0.822 1.000 0.833 CA 0.913 7 residues pruned to eliminate duplicates Z: 13 22.324 2.002 0.514 0.880 1.000 0.750 CB 1.541 13 residues pruned to eliminate duplicates Z: 16 15.349 2.024 0.393 0.820 1.000 0.800 CB 1.065 16 residues pruned to eliminate duplicates Z: 11 4.325 1.430 0.407 0.334 0.800 0.500 CB 1.019 11 residues pruned to eliminate duplicates Z: 13 10.634 1.690 0.580 0.798 1.000 0.667 CB 0.885 Z: 14 10.040 1.773 0.410 0.554 0.846 0.615 CB 1.249 14 residues pruned to eliminate duplicates Z: 14 16.716 1.822 0.817 0.840 0.923 0.615 CB 1.132 14 residues pruned to eliminate duplicates Z: 15 16.072 1.745 0.382 0.827 1.000 0.643 CB 1.342 12 residues pruned to eliminate duplicates Z: 7 6.012 1.774 0.267 0.579 0.833 0.500 CB 1.214 Z: 20 16.179 1.827 0.662 0.664 0.842 0.632 CB 1.247 11 residues pruned to eliminate duplicates Z: 14 14.994 1.654 0.802 0.848 0.846 0.692 CB 1.223 14 residues pruned to eliminate duplicates Z: 15 19.450 1.730 0.526 0.872 1.000 0.714 CB 1.435 15 residues pruned to eliminate duplicates Z: 23 14.066 1.928 0.433 0.403 0.909 0.500 CB 1.322 22 residues pruned to eliminate duplicates Z: 13 11.594 1.675 0.466 0.878 1.000 0.917 CB 0.989 13 residues pruned to eliminate duplicates Z: 9 6.668 1.605 0.387 0.623 0.750 0.500 CB 1.258 Z: 14 15.539 1.915 0.871 0.707 0.846 0.462 CB 1.178 14 residues pruned to eliminate duplicates Z: 15 10.965 1.850 0.311 0.817 0.786 0.643 CB 1.168 15 residues pruned to eliminate duplicates Z: 6 6.607 1.574 0.376 0.695 1.000 1.000 CA 1.141 4 residues pruned to eliminate duplicates Z: 13 12.231 1.797 0.567 0.525 0.917 0.667 CB 1.335 Z: 11 9.695 1.895 0.350 0.881 1.000 0.800 CB 0.868 11 residues pruned to eliminate duplicates Z: 20 7.923 1.757 0.284 0.383 0.737 0.421 CB 1.238 20 residues pruned to eliminate duplicates Z: 8 12.794 1.943 0.613 0.723 0.857 0.429 CB 1.472 9 residues pruned to eliminate duplicates Z: 8 5.403 1.768 0.509 0.689 1.000 0.429 CB 0.644 Z: 11 4.341 1.748 0.152 0.327 0.800 0.700 CB 1.030 Z: 7 6.387 1.580 0.670 0.397 0.833 0.667 CB 1.322 Z: 10 14.314 1.939 0.752 0.677 0.889 0.778 CB 1.343 Z: 6 6.050 1.713 0.175 0.775 0.800 0.800 CB 1.318 6 residues pruned to eliminate duplicates Z: 12 13.761 1.865 0.246 0.855 1.000 0.636 CB 1.319 12 residues pruned to eliminate duplicates Z: 10 7.147 1.498 1.014 0.343 0.778 0.444 CB 1.205 7 residues pruned to eliminate duplicates Z: 13 13.436 1.743 0.534 0.645 0.917 0.667 N 1.383 12 residues pruned to eliminate duplicates Z: 14 18.417 1.878 0.490 0.894 1.000 0.923 CB 1.309 14 residues pruned to eliminate duplicates Z: 11 9.122 1.625 0.658 0.637 0.700 0.400 CB 1.345 Z: 21 10.865 1.825 0.562 0.390 0.900 0.550 CB 1.064 Z: 48 19.414 1.864 0.682 0.360 0.830 0.426 CB 1.266 30 residues pruned to eliminate duplicates Z: 11 7.835 1.935 0.629 0.391 0.900 0.600 CB 0.980 Z: 13 15.671 1.787 0.448 0.873 1.000 0.750 CB 1.274 Z: 13 13.688 1.643 0.529 0.841 1.000 0.833 CB 1.173 12 residues pruned to eliminate duplicates Z: 15 16.885 1.904 0.834 0.732 0.929 0.357 CB 1.130 15 residues pruned to eliminate duplicates Z: 14 18.313 1.855 0.698 0.861 1.000 0.692 CB 1.185 15 residues pruned to eliminate duplicates Z: 6 8.005 1.630 0.919 0.678 0.800 0.800 CB 1.215 8 residues pruned to eliminate duplicates Z: 11 10.901 1.884 0.593 0.501 0.900 0.600 CB 1.275 11 residues pruned to eliminate duplicates Z: 14 20.486 1.912 0.751 0.874 1.000 0.769 CB 1.235 14 residues pruned to eliminate duplicates Z: 11 14.414 1.920 0.302 0.869 1.000 0.700 CB 1.332 11 residues pruned to eliminate duplicates Z: 14 9.554 1.900 0.405 0.304 0.923 0.692 CB 1.337 14 residues pruned to eliminate duplicates Z: 11 4.129 1.640 0.117 0.283 0.700 0.500 N 1.301 11 residues pruned to eliminate duplicates Z: 15 19.689 1.869 0.791 0.774 1.000 0.714 CB 1.234 15 residues pruned to eliminate duplicates Z: 8 3.444 1.576 0.331 0.476 0.857 0.714 CB 0.742 Z: 14 19.155 1.908 0.491 0.878 1.000 0.923 CA 1.355 13 residues pruned to eliminate duplicates Z: 18 17.065 1.763 0.652 0.797 0.941 0.765 CB 1.164 15 residues pruned to eliminate duplicates Z: 11 11.532 1.884 0.959 0.592 0.900 0.500 CB 1.005 Z: 15 14.991 1.785 0.506 0.765 0.929 0.429 CB 1.269 15 residues pruned to eliminate duplicates Z: 14 17.754 1.874 0.629 0.769 0.923 0.538 CA 1.377 14 residues pruned to eliminate duplicates Z: 13 18.417 1.948 0.744 0.785 0.833 0.750 CB 1.462 13 residues pruned to eliminate duplicates Z: 14 9.355 1.728 0.616 0.417 0.923 0.462 CB 1.098 14 residues pruned to eliminate duplicates Z: 10 7.430 1.810 0.327 0.401 0.889 0.556 CB 1.287 10 residues pruned to eliminate duplicates Z: 8 17.890 2.088 0.522 0.801 1.000 0.714 CB 1.635 8 residues pruned to eliminate duplicates Z: 16 18.909 1.846 0.727 0.898 1.000 0.667 CB 1.095 16 residues pruned to eliminate duplicates Z: 14 13.511 1.808 0.264 0.808 0.923 0.769 CB 1.357 Z: 36 24.702 1.934 0.517 0.582 0.943 0.743 CB 1.395 33 residues pruned to eliminate duplicates Z: 8 7.443 1.720 0.256 0.708 1.000 0.857 CB 1.078 Z: 7 5.574 1.608 0.339 0.704 0.833 0.333 CB 1.054 7 residues pruned to eliminate duplicates Z: 8 12.608 1.848 0.405 0.657 1.000 1.000 CA 1.587 8 residues pruned to eliminate duplicates Z: 6 6.081 1.678 0.323 0.477 1.000 0.800 CB 1.254 Z: 8 3.451 1.750 0.234 0.616 0.714 0.571 CB 0.757 Z: 9 9.276 1.758 0.307 0.568 1.000 0.750 N 1.336 Z: 6 2.331 1.426 0.663 0.414 0.800 0.600 CB 0.601 Z: 21 12.474 1.708 0.581 0.713 0.800 0.250 CB 1.064 21 residues pruned to eliminate duplicates Z: 14 14.503 1.751 0.605 0.876 0.846 0.615 CB 1.230 14 residues pruned to eliminate duplicates Z: 11 13.696 1.868 0.391 0.827 0.900 0.700 CB 1.395 11 residues pruned to eliminate duplicates Z: 8 7.209 1.848 0.442 0.579 0.857 0.571 CB 1.106 Z: 60 22.808 1.853 0.439 0.519 0.881 0.593 CB 1.240 65 residues pruned to eliminate duplicates Z: 7 3.184 1.608 0.471 0.485 0.667 0.500 CB 0.836 Z: 9 8.350 1.997 0.189 0.493 1.000 0.750 CB 1.253 10 residues pruned to eliminate duplicates Z: 34 19.849 1.917 0.580 0.520 0.879 0.545 CB 1.272 44 residues pruned to eliminate duplicates Z: 20 5.979 1.704 0.511 0.247 0.632 0.316 CB 1.130 20 residues pruned to eliminate duplicates Z: 44 20.546 1.874 0.539 0.485 0.907 0.512 CB 1.217 44 residues pruned to eliminate duplicates Z: 7 3.472 1.733 0.221 0.250 0.667 0.333 N 1.339 Z: 12 7.437 1.768 0.387 0.544 0.727 0.364 CB 1.205 12 residues pruned to eliminate duplicates Z: 6 5.049 2.045 0.470 0.492 0.800 0.400 CB 0.946 9 residues pruned to eliminate duplicates Z: 6 3.906 1.599 0.148 0.623 0.800 0.600 CB 1.059 6 residues pruned to eliminate duplicates Z: 15 14.099 1.850 0.282 0.861 0.929 0.929 CB 1.257 15 residues pruned to eliminate duplicates Z: 6 7.019 1.858 0.370 0.763 1.000 0.800 CB 0.977 7 residues pruned to eliminate duplicates Z: 24 8.991 1.770 0.613 0.336 0.870 0.565 CB 0.904 24 residues pruned to eliminate duplicates Z: 7 5.291 1.758 0.138 0.516 0.833 0.667 CB 1.274 Z: 10 5.731 1.709 0.288 0.310 0.889 0.556 CB 1.205 10 residues pruned to eliminate duplicates Z: 8 9.274 1.834 0.480 0.621 0.857 0.857 CB 1.345 8 residues pruned to eliminate duplicates Z: 13 14.668 1.907 1.044 0.842 0.917 0.667 CB 0.883 13 residues pruned to eliminate duplicates Z: 14 21.886 1.847 0.748 0.881 0.923 0.769 N 1.475 14 residues pruned to eliminate duplicates Z: 6 4.446 1.402 0.824 0.627 0.800 0.600 CB 0.863 6 residues pruned to eliminate duplicates Z: 7 8.410 1.746 0.430 0.844 1.000 1.000 CB 1.023 Z: 10 9.852 1.753 0.586 0.784 0.889 0.556 CB 1.035 Z: 8 7.311 1.670 0.823 0.335 0.857 0.571 CA 1.268 6 residues pruned to eliminate duplicates Z: 6 6.440 1.549 0.536 0.660 1.000 0.800 N 1.044 6 residues pruned to eliminate duplicates Z: 7 3.517 1.505 0.265 0.730 0.833 0.833 N 0.736 7 residues pruned to eliminate duplicates Z: 21 11.565 1.669 0.585 0.373 0.850 0.350 CB 1.317 21 residues pruned to eliminate duplicates Z: 9 10.355 1.700 0.244 0.841 1.000 0.875 CB 1.291 10 residues pruned to eliminate duplicates Z: 15 10.364 1.638 0.501 0.549 0.929 0.714 CB 1.157 15 residues pruned to eliminate duplicates Z: 13 14.705 1.843 0.548 0.858 1.000 0.750 CB 1.097 13 residues pruned to eliminate duplicates Z: 10 9.357 1.693 0.564 0.653 0.889 0.444 CB 1.150 10 residues pruned to eliminate duplicates Z: 8 8.277 1.823 0.572 0.564 0.857 0.857 CB 1.197 9 residues pruned to eliminate duplicates Z: 17 11.514 1.824 0.502 0.438 0.875 0.375 CB 1.280 14 residues pruned to eliminate duplicates Z: 6 4.346 1.611 0.511 0.536 0.800 0.400 CB 0.963 6 residues pruned to eliminate duplicates Z: 6 4.128 1.676 0.971 0.457 0.600 0.600 CB 0.973 Z: 11 10.177 1.911 0.313 0.557 0.900 0.600 CB 1.348 11 residues pruned to eliminate duplicates Z: 6 4.148 1.853 0.215 0.285 0.800 0.200 O 1.313 Z: 7 2.997 1.559 0.297 0.488 0.833 0.333 CB 0.735 Z: 43 20.196 1.906 0.475 0.535 0.929 0.548 CB 1.154 43 residues pruned to eliminate duplicates Z: 10 4.661 1.473 0.312 0.350 0.889 0.556 CB 1.064 Z: 25 15.105 1.892 0.315 0.572 0.917 0.667 CB 1.261 25 residues pruned to eliminate duplicates Z: 9 7.756 1.739 0.461 0.467 0.875 0.500 CB 1.277 Z: 15 9.436 1.601 0.857 0.440 0.786 0.571 N 1.148 9 residues pruned to eliminate duplicates Z: 6 5.238 1.816 0.469 0.513 0.600 0.400 N 1.444 Z: 9 3.692 1.660 0.400 0.334 0.625 0.375 CB 1.078 Z: 23 11.073 1.717 0.427 0.332 0.955 0.455 CB 1.212 23 residues pruned to eliminate duplicates Z: 8 22.492 2.045 0.818 0.867 1.000 0.857 CA 1.673 8 residues pruned to eliminate duplicates Z: 6 2.647 1.492 0.562 0.296 0.600 0.400 CB 1.064 Z: 10 8.244 1.570 0.301 0.794 0.889 0.778 CB 1.169 9 residues pruned to eliminate duplicates Z: 11 5.247 1.565 0.381 0.365 0.900 0.600 CB 0.986 11 residues pruned to eliminate duplicates Z: 21 17.172 1.882 0.655 0.467 0.900 0.650 CB 1.417 19 residues pruned to eliminate duplicates Z: 6 7.790 1.755 0.186 0.848 1.000 0.800 CB 1.242 8 residues pruned to eliminate duplicates Z: 11 8.311 1.809 0.268 0.506 0.800 0.600 N 1.424 10 residues pruned to eliminate duplicates Z: 9 12.450 1.871 0.611 0.499 1.000 0.750 CB 1.463 16 residues pruned to eliminate duplicates Z: 13 11.565 1.753 0.111 0.860 1.000 0.917 CB 1.260 Z: 22 12.524 1.842 0.534 0.428 0.905 0.429 CB 1.153 16 residues pruned to eliminate duplicates Z: 13 14.525 1.752 0.503 0.800 1.000 0.667 CB 1.225 13 residues pruned to eliminate duplicates Z: 13 12.770 1.721 0.576 0.801 0.917 0.833 CB 1.140 13 residues pruned to eliminate duplicates 6 1.213 1.258 0.090 0.437 0.800 0.400 CB 0.528 ? Z: 16 19.563 1.824 0.781 0.686 1.000 0.600 CB 1.311 19 residues pruned to eliminate duplicates Z: 17 20.605 1.955 0.622 0.803 0.875 0.625 CB 1.425 16 residues pruned to eliminate duplicates Z: 17 15.134 1.815 0.507 0.416 1.000 0.438 CB 1.510 11 residues pruned to eliminate duplicates Z: 10 10.719 1.729 0.422 0.796 0.889 0.889 CB 1.261 10 residues pruned to eliminate duplicates Z: 13 8.549 1.687 0.565 0.808 0.833 0.583 CB 0.857 13 residues pruned to eliminate duplicates Z: 14 20.950 1.816 0.815 0.894 1.000 0.538 CB 1.264 18 residues pruned to eliminate duplicates Z: 7 2.385 1.460 1.191 0.246 0.667 0.333 CB 0.612 Z: 15 13.786 1.812 0.685 0.872 0.929 0.500 CB 0.947 15 residues pruned to eliminate duplicates Z: 18 18.204 1.961 0.442 0.865 0.941 0.765 CB 1.216 18 residues pruned to eliminate duplicates Z: 12 20.524 1.914 0.744 0.874 1.000 0.636 CB 1.349 12 residues pruned to eliminate duplicates Z: 11 19.208 1.905 0.659 0.841 1.000 0.600 CB 1.433 11 residues pruned to eliminate duplicates Z: 13 11.837 1.871 0.131 0.866 0.917 0.750 CB 1.290 13 residues pruned to eliminate duplicates Z: 10 4.999 1.643 0.590 0.372 0.667 0.556 CB 1.097 Z: 9 4.909 1.667 0.461 0.469 0.750 0.625 CB 0.981 Z: 8 6.374 1.603 0.517 0.569 0.857 0.571 CB 1.081 7 residues pruned to eliminate duplicates Z: 13 17.061 1.676 0.693 0.869 1.000 0.833 N 1.269 12 residues pruned to eliminate duplicates Z: 8 5.402 1.697 0.062 0.561 0.857 0.714 CB 1.247 Z: 13 8.839 1.689 0.421 0.827 1.000 0.750 CB 0.801 13 residues pruned to eliminate duplicates Z: 6 2.383 1.738 0.226 0.419 0.600 0.400 CB 0.907 Z: 13 5.925 1.858 0.210 0.385 0.917 0.500 CB 0.938 13 residues pruned to eliminate duplicates Z: 9 4.358 1.552 0.347 0.431 0.750 0.750 N 1.056 8 residues pruned to eliminate duplicates Z: 6 2.974 1.590 0.324 0.546 0.600 0.600 CB 1.007 Z: 7 2.323 1.291 0.089 0.583 0.833 0.667 CB 0.747 Z: 16 11.151 1.717 0.369 0.696 0.867 0.600 CB 1.182 16 residues pruned to eliminate duplicates Z: 20 9.283 1.653 0.300 0.413 0.895 0.474 CB 1.213 20 residues pruned to eliminate duplicates Z: 7 6.156 1.566 0.599 0.701 1.000 0.833 CB 0.835 Z: 14 12.666 1.652 0.346 0.822 1.000 0.923 CB 1.195 14 residues pruned to eliminate duplicates Z: 14 14.256 1.676 0.709 0.786 0.923 0.692 CB 1.163 14 residues pruned to eliminate duplicates Z: 15 12.851 1.712 0.654 0.824 0.857 0.429 CB 1.068 14 residues pruned to eliminate duplicates Z: 12 12.123 1.818 0.450 0.527 1.000 0.636 CA 1.350 10 residues pruned to eliminate duplicates Z: 7 4.992 1.588 -0.065 0.676 1.000 0.667 CB 1.166 7 residues pruned to eliminate duplicates Z: 11 8.728 1.693 0.538 0.332 1.000 0.700 CA 1.275 3 residues pruned to eliminate duplicates Z: 15 12.456 1.908 0.370 0.824 0.857 0.714 CB 1.122 15 residues pruned to eliminate duplicates Z: 15 14.058 1.947 0.366 0.444 1.000 0.857 N 1.496 14 residues pruned to eliminate duplicates Z: 8 16.201 1.980 0.614 0.803 1.000 0.857 CB 1.471 Z: 7 4.398 1.582 0.380 0.710 0.833 0.667 CB 0.816 Z: 11 8.274 1.553 0.489 0.763 0.900 0.800 CB 0.995 10 residues pruned to eliminate duplicates Z: 6 6.241 1.658 0.108 0.825 1.000 0.800 CB 1.146 6 residues pruned to eliminate duplicates Z: 6 5.002 1.599 0.363 0.573 1.000 0.400 CB 0.956 Z: 6 9.155 1.716 0.904 0.645 1.000 0.600 N 1.094 6 residues pruned to eliminate duplicates Z: 10 10.832 2.000 0.308 0.454 0.889 0.556 N 1.627 10 residues pruned to eliminate duplicates Z: 24 15.179 1.846 0.587 0.643 0.826 0.565 CB 1.144 24 residues pruned to eliminate duplicates Z: 8 7.323 1.694 0.328 0.814 1.000 0.857 CB 0.936 8 residues pruned to eliminate duplicates Z: 9 6.130 1.626 1.022 0.287 0.750 0.625 CB 1.118 9 residues pruned to eliminate duplicates Z: 7 7.034 1.775 0.521 0.376 0.833 0.667 O 1.457 Z: 12 18.173 1.937 0.559 0.885 1.000 0.909 CB 1.310 12 residues pruned to eliminate duplicates Z: 8 8.722 1.607 0.714 0.756 0.857 0.714 CA 1.112 Z: 15 18.559 1.785 0.527 0.883 1.000 0.857 CB 1.315 15 residues pruned to eliminate duplicates Z: 13 14.351 1.791 0.609 0.765 0.917 0.583 CB 1.239 13 residues pruned to eliminate duplicates Z: 7 8.188 1.650 0.626 0.837 0.833 0.667 CB 1.118 7 residues pruned to eliminate duplicates Z: 6 4.444 1.553 0.056 0.732 1.000 0.600 N 0.983 Z: 6 6.396 1.559 0.369 0.771 0.800 0.800 CB 1.318 Z: 10 16.632 1.879 0.689 0.798 1.000 0.444 CB 1.346 10 residues pruned to eliminate duplicates Z: 23 11.145 1.704 0.472 0.553 0.864 0.682 CB 1.041 14 residues pruned to eliminate duplicates Z: 18 11.801 1.664 0.707 0.734 0.824 0.647 CB 0.992 12 residues pruned to eliminate duplicates Z: 12 9.158 1.721 0.288 0.681 0.818 0.636 CA 1.289 12 residues pruned to eliminate duplicates Z: 6 4.787 1.520 0.377 0.663 1.000 0.600 O 0.879 6 residues pruned to eliminate duplicates Z: 14 21.679 1.885 0.632 0.865 1.000 0.846 CB 1.432 14 residues pruned to eliminate duplicates Z: 7 7.743 1.713 0.401 0.839 0.833 0.667 N 1.181 Z: 19 12.313 1.731 0.619 0.582 0.944 0.556 CB 1.013 20 residues pruned to eliminate duplicates Z: 13 17.566 1.783 0.398 0.922 1.000 0.833 CB 1.431 23 residues pruned to eliminate duplicates Z: 7 4.850 1.803 0.497 0.394 0.833 0.333 CB 0.984 Z: 14 18.173 1.831 0.492 0.890 0.923 0.846 CB 1.437 14 residues pruned to eliminate duplicates Z: 8 11.676 1.689 0.688 0.782 1.000 0.429 CB 1.207 8 residues pruned to eliminate duplicates Z: 9 2.628 1.712 -0.285 0.269 0.750 0.375 CB 1.315 Z: 8 13.971 1.714 0.625 0.849 1.000 1.000 CA 1.405 8 residues pruned to eliminate duplicates Z: 13 8.595 1.556 0.614 0.624 0.833 0.667 CB 1.055 Z: 8 6.489 1.598 0.132 0.826 1.000 0.714 CB 1.022 8 residues pruned to eliminate duplicates Z: 7 4.154 1.713 0.685 0.282 0.833 0.667 CB 0.902 7 residues pruned to eliminate duplicates Z: 10 5.890 1.906 0.436 0.522 0.667 0.556 CB 1.053 10 residues pruned to eliminate duplicates Z: 6 8.257 1.701 0.480 0.745 0.800 0.600 N 1.472 6 residues pruned to eliminate duplicates Z: 6 6.040 1.701 0.338 0.845 0.800 0.600 CB 1.103 6 residues pruned to eliminate duplicates Z: 17 6.800 1.802 0.452 0.487 0.750 0.500 CB 0.878 17 residues pruned to eliminate duplicates Z: 6 4.100 1.573 0.482 0.492 0.600 0.600 CB 1.321 Z: 8 3.671 1.670 -0.017 0.370 0.857 0.714 CB 1.132 8 residues pruned to eliminate duplicates Z: 6 6.611 1.816 0.345 0.739 0.800 0.800 CB 1.222 6 residues pruned to eliminate duplicates Z: 8 6.134 1.547 0.503 0.768 0.857 0.857 CB 0.918 11 residues pruned to eliminate duplicates Z: 11 4.312 1.553 0.532 0.355 0.700 0.300 CB 0.957 11 residues pruned to eliminate duplicates Z: 15 10.526 1.809 0.481 0.763 0.929 0.786 CB 0.896 15 residues pruned to eliminate duplicates Z: 9 8.857 1.588 0.420 0.683 1.000 0.750 CB 1.174 9 residues pruned to eliminate duplicates Z: 9 2.910 1.461 -0.021 0.320 0.875 0.500 CB 1.003 Z: 9 9.963 1.815 0.442 0.826 0.875 0.750 CB 1.160 10 residues pruned to eliminate duplicates Z: 6 4.271 1.126 0.859 0.826 1.000 1.000 N 0.688 Z: 7 2.909 1.602 -0.154 0.420 0.833 0.500 CB 1.143 7 residues pruned to eliminate duplicates Z: 6 5.310 1.739 0.452 0.806 0.800 0.600 CB 0.901 6 residues pruned to eliminate duplicates 7 1.409 1.407 0.282 0.504 0.833 0.500 CB 0.381 ? Z: 8 5.217 1.779 0.564 0.332 0.857 0.571 CB 0.994 Z: 10 5.985 1.556 0.381 0.692 0.778 0.556 CB 1.001 10 residues pruned to eliminate duplicates Z: 24 9.364 1.757 0.409 0.575 0.826 0.435 CB 0.888 24 residues pruned to eliminate duplicates Z: 7 4.816 1.579 0.280 0.604 1.000 1.000 CB 0.881 Z: 6 3.822 1.630 0.222 0.400 0.800 0.600 CA 1.192 3 residues pruned to eliminate duplicates Z: 13 11.073 1.688 0.542 0.746 0.917 0.917 CB 1.074 13 residues pruned to eliminate duplicates Z: 13 15.709 1.822 0.409 0.775 0.917 0.667 CB 1.512 13 residues pruned to eliminate duplicates Z: 8 10.387 1.886 0.292 0.783 1.000 0.571 CA 1.256 8 residues pruned to eliminate duplicates Z: 7 5.359 1.698 0.818 0.611 0.667 0.500 CB 0.957 Z: 11 16.208 1.870 0.617 0.902 1.000 0.800 CB 1.210 12 residues pruned to eliminate duplicates Z: 12 8.505 1.719 0.569 0.398 0.818 0.545 N 1.294 8 residues pruned to eliminate duplicates Z: 7 2.086 1.575 0.447 0.083 0.667 0.333 CB 0.961 Z: 16 11.446 1.598 0.598 0.542 0.933 0.533 CB 1.190 14 residues pruned to eliminate duplicates Z: 12 14.651 1.698 1.224 0.786 0.727 0.455 CB 1.251 12 residues pruned to eliminate duplicates 6 1.424 1.189 0.498 0.539 0.800 0.600 N 0.430 ? Z: 9 5.366 1.357 0.334 0.489 0.875 0.500 CB 1.211 Z: 16 10.983 1.731 0.340 0.659 0.867 0.667 CB 1.217 16 residues pruned to eliminate duplicates Z: 9 10.235 1.944 0.910 0.556 0.750 0.625 CB 1.230 9 residues pruned to eliminate duplicates Z: 6 2.914 1.768 -0.083 0.654 1.000 0.800 CB 0.697 5 residues pruned to eliminate duplicates Z: 13 6.610 1.702 0.412 0.295 0.750 0.333 CB 1.331 13 residues pruned to eliminate duplicates Z: 14 15.025 1.843 0.286 0.849 1.000 0.846 CB 1.304 14 residues pruned to eliminate duplicates Z: 8 3.379 1.495 0.444 0.326 0.714 0.286 N 1.003 8 residues pruned to eliminate duplicates Z: 7 4.912 1.497 0.714 0.293 0.833 0.667 CB 1.182 Z: 7 6.177 1.672 0.511 0.595 1.000 0.833 CB 0.912 Z: 11 2.900 1.531 0.741 0.295 0.500 0.400 N 0.865 Z: 11 10.858 1.631 0.639 0.767 1.000 0.500 CB 1.014 11 residues pruned to eliminate duplicates Z: 26 14.493 1.856 0.535 0.411 0.840 0.480 CB 1.330 26 residues pruned to eliminate duplicates Z: 6 3.078 1.834 0.640 0.627 1.000 0.800 CB 0.406 Z: 9 4.843 1.460 0.676 0.387 0.875 0.500 CB 0.902 Z: 6 5.979 1.521 0.482 0.868 0.800 0.800 CB 1.085 Z: 10 6.685 1.465 0.547 0.715 0.889 0.333 CB 0.910 Z: 8 3.125 1.395 0.364 0.347 0.857 0.571 CB 0.855 Z: 8 4.780 1.659 0.335 0.395 0.857 0.714 CB 1.064 Z: 6 8.590 1.646 0.745 0.800 1.000 0.800 N 1.028 Z: 12 11.543 1.602 0.599 0.886 1.000 0.818 CB 0.980 13 residues pruned to eliminate duplicates Z: 13 15.533 1.710 0.957 0.876 0.917 0.583 CB 1.063 13 residues pruned to eliminate duplicates Z: 27 12.550 1.628 0.482 0.528 0.885 0.346 CB 1.122 13 residues pruned to eliminate duplicates Z: 6 5.350 1.464 0.177 0.696 1.000 0.600 O 1.160 Z: 7 3.940 1.607 0.712 0.846 1.000 0.833 CB 0.434 Z: 7 8.216 1.597 0.459 0.717 1.000 0.667 CA 1.183 Z: 15 9.027 1.838 0.392 0.742 0.857 0.643 CB 0.886 15 residues pruned to eliminate duplicates Z: 8 5.732 1.605 0.420 0.799 0.714 0.714 CB 1.024 8 residues pruned to eliminate duplicates Z: 13 13.208 1.789 0.831 0.582 0.917 0.583 CB 1.173 13 residues pruned to eliminate duplicates Z: 8 5.835 1.630 1.078 0.286 0.714 0.286 N 1.160 Z: 6 3.542 1.470 0.595 0.291 0.800 0.600 CB 1.068 Z: 10 6.163 1.507 0.351 0.499 1.000 0.556 CB 1.010 Z: 12 14.714 1.789 0.396 0.886 1.000 0.818 CB 1.282 12 residues pruned to eliminate duplicates Z: 15 16.367 1.796 0.449 0.875 1.000 0.714 CB 1.223 15 residues pruned to eliminate duplicates Z: 14 6.767 1.464 0.650 0.465 0.769 0.462 CB 1.047 7 residues pruned to eliminate duplicates Z: 7 3.806 1.777 -0.030 0.297 1.000 0.333 CB 1.131 7 residues pruned to eliminate duplicates Z: 7 5.743 1.861 -0.031 0.861 1.000 0.833 CB 0.956 7 residues pruned to eliminate duplicates Z: 12 10.450 1.858 0.632 0.752 0.818 0.818 CB 1.015 12 residues pruned to eliminate duplicates Z: 9 3.157 1.498 0.906 0.668 0.875 0.625 CB 0.383 Z: 22 13.314 1.866 0.719 0.535 0.857 0.524 CB 1.021 11 residues pruned to eliminate duplicates Z: 7 4.538 1.340 0.272 0.713 1.000 0.667 N 0.897 Z: 12 14.577 1.801 0.777 0.890 1.000 0.909 CB 0.988 12 residues pruned to eliminate duplicates Z: 6 7.031 1.627 0.590 0.619 1.000 1.000 CB 1.086 8 residues pruned to eliminate duplicates Z: 14 7.763 1.653 0.725 0.547 0.846 0.538 CB 0.852 15 residues pruned to eliminate duplicates Z: 8 8.995 1.987 0.183 0.632 0.857 0.714 CB 1.491 8 residues pruned to eliminate duplicates Z: 9 7.105 1.568 0.685 0.851 1.000 0.875 CB 0.704 6 1.008 1.452 0.598 0.287 0.600 0.400 CB 0.411 ? Z: 17 8.391 1.559 0.465 0.389 0.875 0.375 CB 1.181 17 residues pruned to eliminate duplicates Z: 10 7.422 1.755 0.462 0.388 0.889 0.667 CA 1.222 10 residues pruned to eliminate duplicates Z: 8 2.827 1.511 0.710 0.284 0.714 0.571 CB 0.738 Z: 13 14.184 1.746 0.541 0.794 0.917 0.667 CB 1.283 13 residues pruned to eliminate duplicates Z: 6 3.239 1.453 0.178 0.401 0.800 0.400 N 1.174 Z: 9 2.578 1.538 0.057 0.243 0.625 0.250 N 1.208 Z: 6 9.457 1.734 0.354 0.843 1.000 1.000 CB 1.342 7 residues pruned to eliminate duplicates Z: 9 14.443 1.846 0.842 0.665 0.875 0.625 CB 1.473 9 residues pruned to eliminate duplicates Z: 11 18.897 1.949 0.754 0.748 1.000 0.900 CB 1.401 Z: 13 8.843 1.668 0.377 0.875 1.000 0.833 CB 0.808 16 residues pruned to eliminate duplicates Z: 7 2.981 1.583 0.795 0.289 0.667 0.333 CB 0.814 Z: 10 3.337 1.451 0.265 0.307 0.778 0.444 CB 0.965 6 1.828 1.442 -0.036 0.431 0.600 0.400 CB 1.053 ? Z: 7 4.139 1.244 0.946 0.542 0.833 0.667 CB 0.804 Z: 7 2.278 1.615 0.186 0.240 0.667 0.667 CB 0.985 Z: 9 3.879 1.533 0.364 0.554 0.750 0.500 CB 0.829 Z: 7 6.374 1.635 0.678 0.549 0.833 0.500 N 1.086 7 residues pruned to eliminate duplicates Z: 12 9.400 1.671 0.420 0.457 0.909 0.636 CB 1.373 Z: 6 5.198 1.845 -0.018 0.666 1.000 1.000 O 1.100 6 residues pruned to eliminate duplicates Z: 10 7.234 1.725 0.153 0.656 0.889 0.667 CA 1.180 10 residues pruned to eliminate duplicates Z: 9 5.219 1.821 0.327 0.362 0.875 0.500 CB 1.012 9 residues pruned to eliminate duplicates Z: 13 7.109 1.796 0.406 0.488 0.750 0.500 CB 1.096 13 residues pruned to eliminate duplicates Z: 14 5.468 1.533 0.368 0.611 0.923 0.846 CB 0.705 14 residues pruned to eliminate duplicates Z: 6 2.964 1.356 0.341 0.590 0.800 0.600 CB 0.836 Z: 9 15.569 1.875 0.938 0.756 1.000 1.000 CB 1.206 9 residues pruned to eliminate duplicates Z: 10 16.917 2.064 0.424 0.802 1.000 0.778 CA 1.475 10 residues pruned to eliminate duplicates Z: 12 11.114 1.682 0.888 0.806 0.818 0.636 CB 0.987 12 residues pruned to eliminate duplicates Z: 12 11.145 1.563 0.528 0.711 0.909 0.636 CB 1.277 5 residues pruned to eliminate duplicates Z: 10 14.217 1.788 0.629 0.746 0.889 0.444 CB 1.469 11 residues pruned to eliminate duplicates Z: 11 3.153 1.536 0.182 0.202 0.600 0.500 CB 1.304 Z: 41 21.758 1.901 0.685 0.519 0.925 0.525 CB 1.139 41 residues pruned to eliminate duplicates Z: 7 4.053 1.380 0.410 0.528 1.000 0.667 CB 0.828 6 1.915 1.405 -0.034 0.461 0.800 0.400 CB 0.821 ? Z: 12 12.110 1.737 0.417 0.822 0.909 0.727 CB 1.234 12 residues pruned to eliminate duplicates Z: 21 13.416 1.846 0.509 0.465 0.950 0.600 CB 1.175 21 residues pruned to eliminate duplicates Z: 6 4.094 1.622 0.643 0.295 0.800 0.400 CB 1.080 Z: 13 9.510 1.876 0.326 0.435 0.917 0.583 CB 1.287 13 residues pruned to eliminate duplicates Z: 7 3.965 1.828 0.371 0.216 0.833 0.167 CB 1.082 Z: 10 13.391 1.816 0.629 0.858 0.889 0.889 CB 1.250 10 residues pruned to eliminate duplicates Z: 15 13.538 1.660 0.537 0.815 1.000 0.929 CB 1.078 15 residues pruned to eliminate duplicates Z: 13 17.575 1.792 0.630 0.835 1.000 0.750 CB 1.301 12 residues pruned to eliminate duplicates Z: 41 17.776 1.781 0.428 0.464 0.925 0.500 CB 1.239 41 residues pruned to eliminate duplicates Z: 6 3.008 1.595 1.027 0.335 0.800 0.800 CB 0.623 Z: 9 18.802 1.959 0.712 0.874 1.000 0.750 CB 1.442 11 residues pruned to eliminate duplicates Z: 8 2.870 1.593 0.245 0.199 0.714 0.571 N 1.095 Z: 9 6.599 1.747 0.315 0.625 1.000 0.625 CB 0.903 4 residues pruned to eliminate duplicates Z: 29 18.904 1.889 0.486 0.512 0.893 0.464 CB 1.408 29 residues pruned to eliminate duplicates Z: 12 7.568 1.770 0.184 0.551 0.909 0.636 CB 1.140 10 residues pruned to eliminate duplicates Z: 8 11.762 1.712 0.534 0.693 1.000 0.714 N 1.419 8 residues pruned to eliminate duplicates Z: 9 8.120 1.794 0.316 0.620 1.000 0.750 CB 1.086 9 residues pruned to eliminate duplicates Z: 9 6.335 1.557 0.731 0.606 0.875 0.750 CB 0.858 Z: 14 20.582 1.875 0.481 0.907 1.000 0.769 N 1.461 14 residues pruned to eliminate duplicates Z: 12 12.945 1.588 0.534 0.769 1.000 0.545 N 1.263 12 residues pruned to eliminate duplicates Z: 6 2.220 1.183 0.339 0.294 0.800 0.400 N 0.987 Z: 15 18.483 1.866 0.497 0.817 0.857 0.643 CA 1.566 15 residues pruned to eliminate duplicates Z: 14 11.550 1.814 0.513 0.757 0.846 0.692 CB 1.097 14 residues pruned to eliminate duplicates Z: 9 8.094 1.629 0.553 0.751 0.750 0.750 CB 1.205 9 residues pruned to eliminate duplicates 7 1.587 1.317 0.670 0.347 0.667 0.333 CB 0.522 ? Z: 14 13.066 1.714 0.560 0.786 1.000 0.769 CB 1.053 14 residues pruned to eliminate duplicates Z: 7 4.098 1.816 0.465 0.611 0.833 0.500 CB 0.679 7 residues pruned to eliminate duplicates Z: 6 3.524 1.571 0.266 0.687 0.800 0.800 CB 0.835 Z: 12 20.974 1.929 0.870 0.874 0.909 0.636 CB 1.403 12 residues pruned to eliminate duplicates Z: 8 3.830 1.508 0.509 0.427 0.571 0.429 CB 1.200 Z: 6 4.403 1.674 0.416 0.846 1.000 0.800 CB 0.617 Z: 9 5.956 1.547 0.393 0.816 0.875 0.750 N 0.848 9 residues pruned to eliminate duplicates 6 0.829 1.112 0.571 0.629 0.600 0.600 N 0.313 ? Z: 13 16.614 1.904 0.764 0.858 0.917 0.667 CB 1.147 13 residues pruned to eliminate duplicates Z: 6 2.347 1.591 -0.249 0.621 1.000 0.600 CB 0.783 Z: 16 16.645 1.843 0.355 0.902 1.000 0.667 CB 1.227 16 residues pruned to eliminate duplicates Z: 14 4.515 1.644 0.296 0.199 0.769 0.538 CA 1.094 14 residues pruned to eliminate duplicates Z: 12 7.721 1.539 1.110 0.705 0.727 0.545 CB 0.818 12 residues pruned to eliminate duplicates Z: 6 2.165 1.094 0.629 0.284 0.800 0.600 N 0.866 Z: 14 8.590 1.820 0.469 0.702 0.769 0.538 CB 0.963 14 residues pruned to eliminate duplicates Z: 14 10.428 1.677 0.598 0.721 0.923 0.692 CB 0.958 14 residues pruned to eliminate duplicates Z: 36 21.325 1.907 0.488 0.594 0.914 0.600 CB 1.269 36 residues pruned to eliminate duplicates Z: 9 7.156 1.738 0.690 0.409 0.750 0.500 CB 1.264 9 residues pruned to eliminate duplicates Z: 13 11.390 1.827 0.464 0.544 0.917 0.667 CB 1.285 13 residues pruned to eliminate duplicates Z: 10 3.913 1.451 0.607 0.371 0.889 0.556 CB 0.723 Z: 16 9.389 1.649 0.596 0.672 0.933 0.467 CB 0.842 16 residues pruned to eliminate duplicates Z: 15 10.866 1.532 0.668 0.780 1.000 0.571 CB 0.888 13 residues pruned to eliminate duplicates Z: 8 3.593 1.598 0.376 0.356 0.714 0.429 N 1.010 Z: 9 5.011 1.490 0.975 0.303 0.750 0.500 CB 1.000 Z: 9 4.185 1.664 0.504 0.293 0.875 0.500 CB 0.852 9 residues pruned to eliminate duplicates Z: 6 8.915 1.699 0.787 0.533 1.000 0.600 CB 1.271 2 residues pruned to eliminate duplicates Z: 6 3.806 1.048 0.815 0.783 1.000 0.800 CA 0.697 Z: 13 3.981 1.429 0.349 0.315 0.667 0.417 N 1.097 Z: 22 12.220 1.656 0.427 0.587 0.857 0.524 CB 1.212 22 residues pruned to eliminate duplicates Z: 10 7.418 1.636 0.843 0.770 0.667 0.444 CB 0.969 10 residues pruned to eliminate duplicates Z: 12 8.487 1.949 0.429 0.357 0.727 0.545 N 1.474 12 residues pruned to eliminate duplicates Z: 8 5.174 1.503 0.217 0.563 0.857 0.571 O 1.174 Z: 10 8.813 1.478 0.710 0.767 1.000 0.444 CB 0.918 7 residues pruned to eliminate duplicates Z: 6 3.683 1.439 0.097 0.655 0.800 0.800 O 1.129 5 residues pruned to eliminate duplicates Z: 6 2.301 1.254 0.476 0.297 0.600 0.400 C 1.163 Z: 8 10.782 1.768 0.832 0.869 1.000 0.857 CB 0.918 8 residues pruned to eliminate duplicates Z: 8 3.494 1.642 0.634 0.456 0.714 0.571 CB 0.721 Z: 9 12.059 1.544 0.828 0.795 1.000 0.500 CB 1.167 7 residues pruned to eliminate duplicates Z: 6 4.038 1.220 0.885 0.477 0.800 0.800 CA 1.004 Z: 9 6.998 1.674 0.710 0.562 0.750 0.750 CB 1.085 9 residues pruned to eliminate duplicates Z: 27 14.467 1.806 0.556 0.491 0.769 0.615 CB 1.325 27 residues pruned to eliminate duplicates Z: 7 3.026 1.706 0.392 0.414 0.833 0.500 CB 0.683 Z: 6 3.112 1.622 0.079 0.594 0.600 0.400 CB 1.212 6 residues pruned to eliminate duplicates Z: 6 3.512 1.701 0.307 0.294 0.800 0.400 CB 1.112 Z: 11 9.907 1.733 0.788 0.801 0.700 0.600 CB 1.110 11 residues pruned to eliminate duplicates Z: 19 10.589 1.716 0.308 0.381 0.944 0.500 CB 1.337 19 residues pruned to eliminate duplicates Z: 7 4.806 1.444 0.697 0.613 0.667 0.500 CA 1.079 5 residues pruned to eliminate duplicates Z: 10 3.618 1.577 0.652 0.256 0.667 0.556 CB 0.918 10 residues pruned to eliminate duplicates Z: 12 13.740 1.866 0.789 0.554 0.818 0.545 CA 1.439 12 residues pruned to eliminate duplicates Z: 9 3.551 1.715 0.609 0.268 0.625 0.625 CB 0.949 9 residues pruned to eliminate duplicates Z: 8 3.538 1.539 0.231 0.237 0.857 0.714 CB 1.118 Z: 6 3.393 1.521 0.168 0.294 1.000 0.600 CB 1.076 6 residues pruned to eliminate duplicates Z: 7 5.403 1.469 0.757 0.363 0.833 0.333 CA 1.188 Z: 12 7.859 1.503 0.700 0.520 0.818 0.455 CB 1.111 11 residues pruned to eliminate duplicates Z: 12 5.734 1.806 0.360 0.273 0.818 0.545 CB 1.113 12 residues pruned to eliminate duplicates Z: 17 10.203 1.614 0.407 0.583 0.938 0.562 CB 1.106 17 residues pruned to eliminate duplicates Z: 10 4.384 1.597 0.583 0.440 0.667 0.556 CB 0.922 10 residues pruned to eliminate duplicates Z: 12 5.138 1.629 0.500 0.368 0.818 0.545 CB 0.893 11 residues pruned to eliminate duplicates Z: 8 7.967 1.627 0.426 0.720 0.857 0.714 CA 1.241 8 residues pruned to eliminate duplicates Z: 7 5.069 1.604 0.004 0.619 1.000 0.667 CB 1.149 7 residues pruned to eliminate duplicates 6 1.278 1.207 -0.111 0.433 0.800 0.800 N 0.714 ? Z: 16 6.130 1.539 0.601 0.438 0.800 0.333 CB 0.856 16 residues pruned to eliminate duplicates Z: 38 13.399 1.803 0.474 0.398 0.838 0.541 CB 1.102 38 residues pruned to eliminate duplicates Z: 8 7.548 1.597 0.781 0.610 0.714 0.429 CB 1.266 8 residues pruned to eliminate duplicates Z: 12 5.248 1.514 0.255 0.353 0.909 0.455 CB 1.074 Z: 17 6.012 1.558 0.657 0.257 0.688 0.438 CB 1.119 17 residues pruned to eliminate duplicates Z: 6 4.161 1.539 0.230 0.543 0.800 0.800 CB 1.177 Z: 6 9.155 1.753 0.836 0.625 0.800 0.400 N 1.413 6 residues pruned to eliminate duplicates Z: 9 7.659 1.643 0.529 0.875 1.000 0.750 CB 0.784 9 residues pruned to eliminate duplicates Z: 6 2.633 1.559 0.441 0.299 0.600 0.400 CB 1.093 Z: 6 3.913 1.257 0.991 0.544 0.800 0.600 CB 0.837 Z: 13 14.102 1.703 0.319 0.882 1.000 1.000 CA 1.312 13 residues pruned to eliminate duplicates Z: 12 4.012 1.267 0.356 0.733 0.909 0.727 CB 0.628 12 residues pruned to eliminate duplicates Z: 12 2.062 1.350 0.424 0.200 0.818 0.273 CB 0.565 7 1.402 1.400 0.146 0.216 0.667 0.333 CB 0.747 ? Z: 15 11.374 1.728 0.563 0.482 0.857 0.286 CB 1.337 15 residues pruned to eliminate duplicates Z: 8 5.323 1.480 0.642 0.462 0.857 0.429 CB 1.004 Z: 10 6.005 1.576 0.594 0.318 0.889 0.444 CB 1.095 Z: 13 6.481 1.674 0.128 0.545 0.750 0.417 N 1.263 13 residues pruned to eliminate duplicates Z: 18 18.852 2.006 0.396 0.796 1.000 0.824 CB 1.260 18 residues pruned to eliminate duplicates Z: 7 3.194 1.289 0.381 0.519 0.833 0.333 CB 0.863 Z: 14 17.731 1.810 0.641 0.901 1.000 0.923 CB 1.182 14 residues pruned to eliminate duplicates Z: 6 2.905 1.361 0.627 0.683 1.000 0.600 CB 0.496 Z: 16 15.558 2.008 0.314 0.797 1.000 0.667 CB 1.174 16 residues pruned to eliminate duplicates Z: 6 5.809 1.832 0.256 0.494 0.800 0.600 CB 1.419 6 residues pruned to eliminate duplicates Z: 16 12.083 1.518 0.594 0.785 1.000 0.733 CB 1.003 14 residues pruned to eliminate duplicates 7 0.313 1.423 0.781 0.813 0.833 0.667 CB 0.046 ? 6 1.623 1.236 0.056 0.294 0.800 0.400 CB 0.875 ? Z: 11 4.368 1.676 0.150 0.370 0.700 0.300 CB 1.178 11 residues pruned to eliminate duplicates Z: 8 3.971 1.473 0.259 0.418 1.000 0.571 CB 0.882 Z: 11 7.411 1.457 0.734 0.660 0.800 0.300 CB 0.999 Z: 9 6.925 1.631 0.789 0.806 0.750 0.500 CB 0.857 6 residues pruned to eliminate duplicates Z: 14 15.483 1.716 0.630 0.848 1.000 0.769 CB 1.138 14 residues pruned to eliminate duplicates Z: 8 4.775 1.216 0.661 0.675 1.000 0.286 N 0.760 Z: 6 2.045 1.592 0.170 0.297 0.600 0.400 O 1.026 6 residues pruned to eliminate duplicates Z: 10 2.140 1.495 0.781 0.262 0.667 0.222 CB 0.527 6 1.912 1.362 0.162 0.100 0.800 0.400 N 1.126 ? Z: 9 2.352 1.470 0.845 0.264 0.750 0.375 CB 0.535 Z: 14 17.322 1.706 0.721 0.864 1.000 0.615 CB 1.199 15 residues pruned to eliminate duplicates Z: 11 4.238 1.493 0.254 0.401 0.800 0.500 CB 0.993 6 1.550 1.490 -0.029 0.206 0.800 0.200 CB 0.848 ? Z: 7 3.197 1.409 0.436 0.288 0.833 0.500 N 0.983 3 residues pruned to eliminate duplicates Z: 15 18.412 1.805 0.711 0.821 0.929 0.571 CB 1.299 15 residues pruned to eliminate duplicates Z: 12 11.818 1.925 0.406 0.621 0.818 0.455 CB 1.434 12 residues pruned to eliminate duplicates Z: 13 17.037 1.789 0.343 0.890 1.000 0.833 N 1.472 13 residues pruned to eliminate duplicates Z: 11 7.775 1.646 0.680 0.512 1.000 0.900 CB 0.879 22 residues pruned to eliminate duplicates Z: 14 4.689 1.667 0.530 0.277 0.846 0.462 CB 0.776 14 residues pruned to eliminate duplicates Z: 6 3.943 1.150 0.674 0.828 1.000 1.000 N 0.690 Z: 25 11.308 1.709 0.428 0.488 0.875 0.583 CB 1.094 24 residues pruned to eliminate duplicates Z: 16 7.976 1.670 0.273 0.497 0.933 0.600 CB 1.041 16 residues pruned to eliminate duplicates Z: 10 4.629 1.488 0.552 0.257 0.778 0.333 CA 1.136 Z: 20 15.573 1.893 0.585 0.742 0.895 0.474 CB 1.071 22 residues pruned to eliminate duplicates Z: 8 3.272 1.351 0.504 0.297 0.857 0.429 N 0.891 Z: 20 10.355 1.783 0.320 0.471 0.789 0.421 CB 1.316 20 residues pruned to eliminate duplicates Z: 10 6.233 1.525 0.367 0.496 0.889 0.444 CB 1.125 Z: 6 2.931 1.362 0.565 0.275 0.800 0.400 N 0.992 Z: 18 8.855 1.731 0.686 0.212 0.882 0.412 CB 1.171 18 residues pruned to eliminate duplicates Z: 15 6.307 1.714 0.411 0.411 0.857 0.429 CB 0.892 15 residues pruned to eliminate duplicates Z: 7 4.367 1.844 0.683 0.433 0.833 0.667 CB 0.738 7 residues pruned to eliminate duplicates Z: 12 5.923 1.563 0.760 0.500 0.727 0.364 CB 0.892 Z: 11 4.148 1.513 0.284 0.182 0.800 0.200 CB 1.236 11 residues pruned to eliminate duplicates Z: 6 3.923 1.605 0.339 0.333 0.800 0.400 CB 1.224 Z: 11 2.551 1.526 0.120 0.375 0.600 0.300 CB 0.900 11 residues pruned to eliminate duplicates Z: 6 2.224 1.255 0.732 0.297 0.600 0.600 N 0.957 Z: 20 17.339 1.919 0.506 0.647 1.000 0.421 CB 1.200 15 residues pruned to eliminate duplicates Z: 9 15.747 1.835 0.738 0.676 1.000 0.750 CB 1.484 9 residues pruned to eliminate duplicates Z: 6 5.039 1.570 0.111 0.563 1.000 0.400 N 1.215 6 residues pruned to eliminate duplicates Z: 6 5.206 1.469 0.836 0.876 1.000 1.000 CB 0.628 Z: 19 5.526 1.641 0.290 0.242 0.722 0.444 CB 1.148 33 residues pruned to eliminate duplicates Z: 9 4.874 1.564 0.618 0.380 1.000 0.500 CB 0.774 Z: 6 3.819 1.727 0.299 0.828 1.000 0.800 CB 0.573 6 residues pruned to eliminate duplicates Z: 12 12.232 1.725 0.855 0.750 0.818 0.727 CB 1.127 12 residues pruned to eliminate duplicates 8 1.386 1.393 0.528 0.213 0.714 0.429 CB 0.484 ? Z: 10 7.343 1.595 0.302 0.420 1.000 0.778 CA 1.281 8 residues pruned to eliminate duplicates Z: 8 4.939 1.522 0.397 0.454 1.000 0.429 N 0.920 6 1.925 1.434 0.002 0.627 0.800 0.600 CB 0.664 ? Z: 8 3.127 1.387 0.603 0.209 0.714 0.429 CB 1.050 Z: 13 13.238 1.766 0.343 0.854 1.000 0.917 CB 1.190 13 residues pruned to eliminate duplicates 6 1.935 1.245 0.568 0.429 0.800 0.600 N 0.596 ? Z: 14 7.465 1.719 0.681 0.359 0.769 0.308 CB 1.084 14 residues pruned to eliminate duplicates Z: 13 16.010 1.629 0.765 0.858 1.000 0.750 CB 1.184 13 residues pruned to eliminate duplicates Z: 7 4.850 1.504 0.298 0.749 1.000 0.500 CB 0.812 7 residues pruned to eliminate duplicates Z: 6 4.681 1.312 0.651 0.558 0.800 0.600 C 1.142 Z: 16 11.876 1.638 0.527 0.773 0.933 0.800 CB 1.032 22 residues pruned to eliminate duplicates Z: 17 9.536 1.656 0.545 0.477 0.938 0.625 CB 1.017 Z: 6 4.912 1.769 0.536 0.472 0.600 0.400 CA 1.386 6 residues pruned to eliminate duplicates Z: 8 9.039 1.726 1.297 0.697 1.000 0.714 CB 0.720 8 residues pruned to eliminate duplicates Z: 10 6.438 1.737 0.384 0.484 0.778 0.556 CB 1.167 10 residues pruned to eliminate duplicates Z: 25 10.628 1.754 0.376 0.488 0.833 0.500 CB 1.092 25 residues pruned to eliminate duplicates Z: 6 2.207 1.438 -0.119 0.320 0.800 0.400 N 1.188 6 1.909 1.047 0.095 0.754 1.000 1.000 CB 0.594 ? Using tripeptides from previous cycle as seeds Z: 6 2.688 1.485 0.375 0.132 0.800 0.200 N 1.164 Z: 6 6.402 1.527 0.554 0.756 1.000 0.600 CB 0.961 6 residues pruned to eliminate duplicates Z: 6 5.943 1.444 0.641 0.781 0.800 0.400 N 1.095 6 residues pruned to eliminate duplicates Z: 6 7.486 1.375 0.859 0.601 1.000 0.600 CB 1.189 6 residues pruned to eliminate duplicates Z: 7 5.344 1.664 0.525 0.641 0.667 0.667 N 1.130 Z: 8 5.630 1.333 1.246 0.526 0.714 0.571 N 0.970 5 residues pruned to eliminate duplicates Z: 7 2.748 1.166 0.804 0.492 0.833 0.333 N 0.646 6 residues pruned to eliminate duplicates Z: 8 4.427 1.542 0.827 0.576 0.857 0.571 CB 0.644 8 residues pruned to eliminate duplicates Z: 8 4.816 1.525 0.486 0.518 0.714 0.286 CB 1.105 13 residues pruned to eliminate duplicates Z: 6 4.408 1.694 0.413 0.252 0.800 0.800 N 1.370 6 residues pruned to eliminate duplicates Z: 12 7.217 1.551 0.641 0.365 0.909 0.545 CB 1.087 10 residues pruned to eliminate duplicates Z: 16 12.532 1.596 0.495 0.908 0.867 0.800 CB 1.111 13 residues pruned to eliminate duplicates Z: 14 17.045 1.721 0.542 0.846 0.923 0.538 CB 1.434 14 residues pruned to eliminate duplicates Z: 8 2.767 1.606 0.394 0.192 0.714 0.143 CB 0.946 8 residues pruned to eliminate duplicates Z: 10 8.698 1.760 0.369 0.596 0.889 0.667 CB 1.235 10 residues pruned to eliminate duplicates Z: 12 8.002 1.745 0.440 0.639 0.818 0.636 CB 1.031 12 residues pruned to eliminate duplicates Z: 10 14.749 1.810 0.468 0.778 1.000 0.889 CB 1.448 10 residues pruned to eliminate duplicates Z: 15 13.290 1.760 0.601 0.751 0.857 0.571 CB 1.176 15 residues pruned to eliminate duplicates Z: 14 17.101 1.781 0.659 0.819 0.923 0.538 CB 1.319 14 residues pruned to eliminate duplicates Z: 12 18.549 1.692 0.723 0.874 1.000 0.636 CB 1.397 12 residues pruned to eliminate duplicates Z: 13 12.330 1.724 0.546 0.717 0.917 0.667 CB 1.197 13 residues pruned to eliminate duplicates Z: 14 16.425 1.754 0.772 0.758 0.923 0.692 CB 1.262 14 residues pruned to eliminate duplicates Z: 15 16.822 1.791 0.652 0.749 0.929 0.714 CB 1.311 14 residues pruned to eliminate duplicates Z: 14 12.607 1.643 1.016 0.807 0.846 0.692 CB 0.954 14 residues pruned to eliminate duplicates Z: 14 17.131 1.632 1.006 0.823 1.000 0.462 CB 1.097 14 residues pruned to eliminate duplicates Z: 15 15.884 1.664 0.935 0.820 0.857 0.857 CB 1.165 15 residues pruned to eliminate duplicates Z: 10 11.680 1.762 0.628 0.843 1.000 0.667 CB 1.011 9 residues pruned to eliminate duplicates Z: 11 8.120 1.733 0.548 0.670 0.700 0.500 CB 1.169 10 residues pruned to eliminate duplicates Z: 11 7.305 1.575 0.513 0.727 0.800 0.600 CB 0.988 12 residues pruned to eliminate duplicates Z: 11 8.423 1.716 0.486 0.709 0.800 0.300 CB 1.081 11 residues pruned to eliminate duplicates Z: 35 12.976 1.757 0.411 0.451 0.912 0.471 CB 1.035 45 residues pruned to eliminate duplicates Z: 12 3.450 1.383 0.496 0.358 0.727 0.455 CB 0.806 Z: 15 6.490 1.675 0.129 0.591 0.929 0.571 CB 0.906 9 residues pruned to eliminate duplicates Z: 6 2.086 1.441 0.660 0.597 0.600 0.400 CB 0.592 6 residues pruned to eliminate duplicates Z: 9 7.608 1.856 0.633 0.350 0.750 0.375 N 1.391 9 residues pruned to eliminate duplicates Z: 9 5.975 1.861 0.413 0.406 0.750 0.250 CB 1.182 9 residues pruned to eliminate duplicates Z: 12 9.171 1.716 0.491 0.439 1.000 0.545 CB 1.151 12 residues pruned to eliminate duplicates Z: 14 8.845 1.778 0.435 0.365 0.923 0.462 CB 1.205 14 residues pruned to eliminate duplicates Z: 17 7.807 1.750 0.389 0.418 0.750 0.438 CB 1.166 37 residues pruned to eliminate duplicates Z: 7 8.183 1.653 0.667 0.711 0.833 0.333 CB 1.201 7 residues pruned to eliminate duplicates Z: 12 10.295 1.850 0.506 0.475 0.818 0.455 CB 1.396 11 residues pruned to eliminate duplicates Z: 10 9.868 1.610 0.592 0.512 0.889 0.556 CB 1.427 10 residues pruned to eliminate duplicates Z: 15 11.263 1.838 0.657 0.384 0.786 0.357 CB 1.423 15 residues pruned to eliminate duplicates Z: 15 8.517 1.827 0.400 0.380 0.714 0.357 CB 1.416 15 residues pruned to eliminate duplicates Z: 17 7.902 1.736 0.742 0.394 0.625 0.188 CB 1.169 17 residues pruned to eliminate duplicates Z: 10 9.075 1.837 0.409 0.446 0.889 0.667 CB 1.390 10 residues pruned to eliminate duplicates Z: 16 11.714 1.716 0.552 0.447 0.867 0.667 CB 1.383 16 residues pruned to eliminate duplicates Z: 7 7.462 1.861 0.474 0.545 0.833 0.500 CB 1.275 8 residues pruned to eliminate duplicates Z: 6 8.273 1.754 0.519 0.655 1.000 0.600 N 1.202 7 residues pruned to eliminate duplicates Z: 6 7.946 1.566 0.684 0.610 1.000 0.400 N 1.214 5 residues pruned to eliminate duplicates Z: 9 9.402 1.818 0.404 0.584 0.875 0.375 CB 1.373 9 residues pruned to eliminate duplicates Z: 10 7.389 1.598 0.245 0.734 1.000 0.778 CB 1.003 8 residues pruned to eliminate duplicates Z: 8 5.221 1.652 0.205 0.557 0.857 0.571 CB 1.094 8 residues pruned to eliminate duplicates Z: 8 8.937 1.861 0.340 0.646 0.857 0.429 CB 1.379 16 residues pruned to eliminate duplicates Z: 9 8.320 1.348 0.753 0.785 0.875 0.500 CA 1.107 9 residues pruned to eliminate duplicates Z: 9 8.745 1.641 0.616 0.536 0.875 0.500 CB 1.286 9 residues pruned to eliminate duplicates Z: 10 8.044 1.737 0.550 0.573 0.778 0.444 CB 1.194 10 residues pruned to eliminate duplicates Z: 10 7.926 1.779 0.461 0.545 0.778 0.333 CB 1.250 10 residues pruned to eliminate duplicates Z: 11 10.471 1.813 0.818 0.377 0.900 0.400 CB 1.273 12 residues pruned to eliminate duplicates Z: 10 6.640 1.555 0.413 0.506 0.889 0.667 N 1.127 Z: 6 4.560 1.617 0.322 0.441 1.000 0.400 CB 1.014 16 residues pruned to eliminate duplicates Z: 15 5.660 1.624 0.178 0.321 0.786 0.357 CB 1.226 15 residues pruned to eliminate duplicates Z: 13 8.759 1.704 0.491 0.404 0.833 0.333 CB 1.321 13 residues pruned to eliminate duplicates Z: 19 7.817 1.609 0.497 0.199 0.944 0.444 CB 1.159 19 residues pruned to eliminate duplicates Z: 6 4.869 1.633 0.498 0.400 0.800 0.400 CB 1.238 7 residues pruned to eliminate duplicates Z: 7 5.868 1.551 0.223 0.662 0.833 0.500 CB 1.304 6 residues pruned to eliminate duplicates Z: 12 13.329 1.749 0.371 0.875 1.000 0.636 CB 1.219 12 residues pruned to eliminate duplicates Z: 16 16.391 1.806 0.353 0.718 1.000 0.600 CB 1.423 15 residues pruned to eliminate duplicates Z: 12 18.386 1.806 0.656 0.840 1.000 0.818 CB 1.384 14 residues pruned to eliminate duplicates Z: 14 17.490 1.683 0.597 0.867 1.000 0.769 N 1.321 14 residues pruned to eliminate duplicates Z: 18 10.973 1.693 0.386 0.603 0.882 0.529 CB 1.165 18 residues pruned to eliminate duplicates Z: 12 9.406 1.682 0.433 0.670 0.909 0.455 N 1.106 12 residues pruned to eliminate duplicates Z: 17 14.046 1.795 0.276 0.665 1.000 0.625 CB 1.315 17 residues pruned to eliminate duplicates Z: 17 15.215 1.778 0.412 0.674 1.000 0.438 CB 1.292 16 residues pruned to eliminate duplicates Z: 13 16.864 1.838 0.469 0.826 1.000 0.750 CB 1.360 13 residues pruned to eliminate duplicates Z: 22 11.456 1.709 0.323 0.536 0.952 0.476 CB 1.121 22 residues pruned to eliminate duplicates Z: 17 13.884 1.799 0.364 0.693 1.000 0.812 CB 1.185 17 residues pruned to eliminate duplicates Z: 14 7.524 1.556 0.682 0.321 0.846 0.462 CB 1.147 14 residues pruned to eliminate duplicates Z: 17 14.772 1.804 0.390 0.686 1.000 0.875 CB 1.242 17 residues pruned to eliminate duplicates Z: 15 9.152 1.741 0.680 0.456 0.714 0.500 CB 1.225 15 residues pruned to eliminate duplicates Z: 7 3.080 1.680 0.726 0.284 0.833 0.667 CB 0.663 Z: 8 5.133 1.697 0.298 0.520 1.000 0.857 CB 0.864 8 residues pruned to eliminate duplicates Z: 16 26.066 2.093 0.719 0.770 1.000 0.800 CA 1.473 15 residues pruned to eliminate duplicates Z: 20 17.869 1.760 0.741 0.754 0.947 0.789 CB 1.126 20 residues pruned to eliminate duplicates Z: 32 18.921 1.947 0.386 0.478 0.935 0.645 CB 1.376 36 residues pruned to eliminate duplicates Z: 15 23.498 1.949 0.797 0.900 0.929 0.857 CB 1.379 15 residues pruned to eliminate duplicates Z: 23 21.425 2.033 0.477 0.546 1.000 0.591 CB 1.455 23 residues pruned to eliminate duplicates Z: 25 20.424 1.991 0.535 0.517 1.000 0.750 CB 1.342 25 residues pruned to eliminate duplicates Z: 22 21.272 2.042 0.602 0.558 0.952 0.667 CB 1.408 24 residues pruned to eliminate duplicates Z: 13 24.683 2.119 0.597 0.891 1.000 0.750 CA 1.513 13 residues pruned to eliminate duplicates Z: 56 20.446 1.888 0.426 0.372 0.873 0.545 CB 1.346 53 residues pruned to eliminate duplicates Z: 14 22.252 2.141 0.530 0.898 0.923 0.846 CB 1.460 14 residues pruned to eliminate duplicates Z: 54 22.598 1.964 0.341 0.424 0.943 0.472 CB 1.352 54 residues pruned to eliminate duplicates Z: 25 18.013 1.983 0.381 0.546 0.958 0.792 CB 1.339 25 residues pruned to eliminate duplicates Z: 25 21.637 1.991 0.538 0.532 1.000 0.708 CB 1.398 25 residues pruned to eliminate duplicates Z: 27 18.104 1.871 0.611 0.572 0.885 0.538 CB 1.242 27 residues pruned to eliminate duplicates Z: 25 20.246 2.000 0.533 0.570 0.917 0.667 CB 1.375 25 residues pruned to eliminate duplicates Z: 24 20.501 1.981 0.617 0.589 0.913 0.696 CB 1.342 24 residues pruned to eliminate duplicates Z: 29 19.456 1.908 0.555 0.516 0.964 0.607 CB 1.265 29 residues pruned to eliminate duplicates Z: 29 17.524 1.942 0.528 0.502 0.964 0.536 CB 1.155 29 residues pruned to eliminate duplicates Z: 8 6.711 1.716 0.742 0.180 1.000 0.286 N 1.248 8 residues pruned to eliminate duplicates Z: 26 20.721 1.976 0.669 0.513 0.920 0.640 CB 1.349 26 residues pruned to eliminate duplicates Z: 25 24.053 1.975 0.870 0.544 1.000 0.375 CB 1.274 25 residues pruned to eliminate duplicates Z: 22 23.205 2.063 0.682 0.556 0.952 0.619 CB 1.450 22 residues pruned to eliminate duplicates Z: 36 17.581 1.900 0.543 0.447 0.857 0.543 CB 1.249 36 residues pruned to eliminate duplicates Z: 10 8.276 1.876 0.250 0.481 0.889 0.444 CB 1.349 10 residues pruned to eliminate duplicates Z: 12 5.969 1.867 0.333 0.313 0.727 0.455 CB 1.224 12 residues pruned to eliminate duplicates Z: 10 7.591 1.825 0.117 0.428 1.000 0.444 CB 1.337 10 residues pruned to eliminate duplicates Z: 15 5.241 1.794 0.412 0.386 0.714 0.357 CB 0.874 15 residues pruned to eliminate duplicates Z: 8 9.271 1.872 0.334 0.632 1.000 0.857 CB 1.240 8 residues pruned to eliminate duplicates Z: 31 16.846 1.898 0.534 0.403 0.833 0.367 CB 1.403 31 residues pruned to eliminate duplicates Z: 28 16.101 1.853 0.531 0.365 0.926 0.370 CB 1.363 28 residues pruned to eliminate duplicates Z: 31 20.891 1.935 0.577 0.494 0.867 0.567 CB 1.452 31 residues pruned to eliminate duplicates Z: 32 15.739 1.871 0.422 0.416 0.903 0.484 CB 1.284 32 residues pruned to eliminate duplicates Z: 21 15.047 1.967 0.482 0.439 0.950 0.650 CB 1.293 21 residues pruned to eliminate duplicates Z: 19 13.611 1.964 0.334 0.451 0.833 0.611 CB 1.546 19 residues pruned to eliminate duplicates Z: 29 14.545 1.935 0.375 0.426 0.857 0.536 CB 1.301 29 residues pruned to eliminate duplicates Z: 33 13.826 1.885 0.441 0.425 0.781 0.438 CB 1.245 33 residues pruned to eliminate duplicates Z: 42 20.352 1.962 0.629 0.466 0.829 0.488 CB 1.241 42 residues pruned to eliminate duplicates Z: 28 18.804 1.980 0.626 0.456 0.815 0.519 CB 1.443 28 residues pruned to eliminate duplicates Z: 34 15.365 1.934 0.420 0.411 0.848 0.485 CB 1.260 34 residues pruned to eliminate duplicates Z: 22 15.878 2.004 0.577 0.424 0.905 0.429 CB 1.312 22 residues pruned to eliminate duplicates Z: 43 18.420 1.884 0.447 0.427 0.881 0.429 CB 1.276 43 residues pruned to eliminate duplicates Z: 20 16.322 1.973 0.595 0.453 0.842 0.632 CB 1.483 20 residues pruned to eliminate duplicates Z: 29 20.375 2.001 0.533 0.501 0.893 0.500 CB 1.404 29 residues pruned to eliminate duplicates Z: 30 20.893 1.938 0.468 0.522 0.931 0.552 CB 1.434 30 residues pruned to eliminate duplicates Z: 29 21.115 1.920 0.581 0.451 0.929 0.536 CB 1.489 29 residues pruned to eliminate duplicates Z: 36 18.952 1.898 0.604 0.392 0.857 0.429 CB 1.375 36 residues pruned to eliminate duplicates Z: 19 9.320 1.762 0.448 0.390 0.778 0.333 CB 1.245 19 residues pruned to eliminate duplicates Z: 36 17.972 1.872 0.594 0.419 0.829 0.457 CB 1.337 36 residues pruned to eliminate duplicates Z: 37 19.250 1.957 0.473 0.458 0.889 0.528 CB 1.307 37 residues pruned to eliminate duplicates Z: 27 22.379 1.929 0.753 0.483 0.923 0.538 CB 1.430 27 residues pruned to eliminate duplicates Z: 30 23.514 1.955 0.587 0.475 0.966 0.586 CB 1.495 30 residues pruned to eliminate duplicates Z: 31 15.154 1.801 0.588 0.368 0.867 0.533 CB 1.286 31 residues pruned to eliminate duplicates Z: 17 15.516 1.749 0.539 0.513 1.000 0.562 CB 1.422 17 residues pruned to eliminate duplicates Z: 11 13.789 1.956 0.426 0.672 0.900 0.500 CB 1.482 11 residues pruned to eliminate duplicates Z: 47 22.947 1.954 0.549 0.412 0.891 0.609 CB 1.375 47 residues pruned to eliminate duplicates Z: 13 12.678 1.884 0.373 0.481 0.917 0.500 CB 1.574 13 residues pruned to eliminate duplicates Z: 9 6.044 1.847 0.564 0.430 0.750 0.500 CB 1.061 9 residues pruned to eliminate duplicates Z: 9 6.505 1.717 0.703 0.510 0.625 0.375 CB 1.246 9 residues pruned to eliminate duplicates Z: 7 10.483 1.909 0.556 0.565 0.833 0.667 CB 1.624 7 residues pruned to eliminate duplicates Z: 22 11.588 1.891 0.480 0.409 0.905 0.571 CB 1.098 22 residues pruned to eliminate duplicates Z: 20 11.255 1.901 0.519 0.438 0.895 0.632 CB 1.066 20 residues pruned to eliminate duplicates Z: 16 10.092 1.861 0.768 0.404 0.867 0.533 CB 1.011 15 residues pruned to eliminate duplicates Z: 6 5.286 1.612 0.299 0.628 1.000 1.000 CA 1.001 6 residues pruned to eliminate duplicates Z: 14 7.175 1.810 0.588 0.348 0.846 0.385 CB 0.964 14 residues pruned to eliminate duplicates Z: 21 12.510 1.880 0.519 0.391 0.900 0.600 CB 1.222 21 residues pruned to eliminate duplicates Z: 10 10.621 1.936 0.519 0.441 1.000 0.667 CB 1.279 10 residues pruned to eliminate duplicates Z: 21 9.885 1.675 0.552 0.446 0.900 0.550 CB 0.998 21 residues pruned to eliminate duplicates Z: 11 12.840 1.823 0.456 0.682 1.000 0.800 CB 1.294 11 residues pruned to eliminate duplicates Z: 22 13.849 1.906 0.687 0.394 0.952 0.571 CB 1.104 22 residues pruned to eliminate duplicates Z: 21 12.183 1.902 0.638 0.383 0.850 0.550 CB 1.165 21 residues pruned to eliminate duplicates Z: 21 13.209 1.900 0.615 0.440 0.900 0.500 CB 1.138 21 residues pruned to eliminate duplicates Z: 12 15.318 1.828 0.807 0.624 1.000 1.000 CB 1.243 12 residues pruned to eliminate duplicates Z: 9 12.195 1.824 0.382 0.823 1.000 0.625 CB 1.293 9 residues pruned to eliminate duplicates Z: 17 11.141 1.728 0.749 0.411 0.875 0.625 CB 1.156 17 residues pruned to eliminate duplicates Z: 22 18.421 1.872 0.700 0.471 1.000 0.619 CB 1.301 22 residues pruned to eliminate duplicates Z: 11 13.481 1.631 0.661 0.835 1.000 0.700 CB 1.178 11 residues pruned to eliminate duplicates Z: 7 5.159 1.324 0.769 0.434 1.000 0.333 CB 0.962 7 residues pruned to eliminate duplicates Z: 22 8.420 1.642 0.591 0.272 0.714 0.429 N 1.275 16 residues pruned to eliminate duplicates Z: 13 12.206 1.756 0.699 0.815 0.917 0.833 CB 0.980 13 residues pruned to eliminate duplicates Z: 19 11.724 1.731 0.536 0.483 0.889 0.667 CB 1.189 19 residues pruned to eliminate duplicates Z: 20 13.494 1.739 0.540 0.601 0.947 0.632 CB 1.109 20 residues pruned to eliminate duplicates Z: 24 12.644 1.640 0.637 0.523 0.957 0.609 CB 1.003 30 residues pruned to eliminate duplicates Z: 12 10.684 1.680 0.657 0.827 0.909 0.727 CB 0.959 12 residues pruned to eliminate duplicates Z: 7 10.361 1.850 0.280 0.809 1.000 0.667 CB 1.364 7 residues pruned to eliminate duplicates Z: 12 4.804 1.574 0.235 0.605 0.727 0.455 CB 0.927 12 residues pruned to eliminate duplicates Z: 10 7.513 1.610 0.476 0.680 0.778 0.667 CB 1.148 10 residues pruned to eliminate duplicates Z: 22 16.025 1.780 0.674 0.591 1.000 0.762 CB 1.076 22 residues pruned to eliminate duplicates Z: 20 12.127 1.713 0.448 0.533 0.895 0.526 CB 1.214 20 residues pruned to eliminate duplicates Z: 24 10.658 1.674 0.731 0.433 0.783 0.435 CB 1.050 24 residues pruned to eliminate duplicates Z: 13 14.183 1.746 0.925 0.497 0.917 0.333 CB 1.332 13 residues pruned to eliminate duplicates Z: 24 14.469 1.682 0.820 0.476 0.957 0.522 CB 1.056 24 residues pruned to eliminate duplicates Z: 22 11.105 1.703 0.491 0.491 0.810 0.476 CB 1.190 22 residues pruned to eliminate duplicates Z: 11 4.010 1.669 0.496 0.335 0.700 0.300 CB 0.869 Z: 19 11.588 1.623 0.527 0.655 0.944 0.500 CB 1.010 30 residues pruned to eliminate duplicates Z: 9 6.336 1.649 0.402 0.518 0.875 0.625 CB 1.087 7 residues pruned to eliminate duplicates Z: 17 10.823 1.736 0.316 0.695 0.875 0.812 CB 1.132 16 residues pruned to eliminate duplicates Z: 15 13.480 1.842 0.409 0.692 0.929 0.714 CB 1.255 15 residues pruned to eliminate duplicates Z: 18 13.152 1.807 0.398 0.621 0.941 0.529 CB 1.197 18 residues pruned to eliminate duplicates Z: 17 12.858 1.792 0.517 0.645 0.938 0.688 CB 1.102 17 residues pruned to eliminate duplicates Z: 25 12.785 1.724 0.293 0.552 0.958 0.458 CB 1.161 17 residues pruned to eliminate duplicates Z: 13 12.067 1.766 0.382 0.839 0.917 0.667 CB 1.163 13 residues pruned to eliminate duplicates Z: 19 12.185 1.736 0.343 0.649 0.889 0.556 CB 1.206 19 residues pruned to eliminate duplicates Z: 20 13.566 1.742 0.525 0.557 0.947 0.474 CB 1.170 20 residues pruned to eliminate duplicates Z: 18 14.650 1.795 0.553 0.638 0.882 0.529 CB 1.269 18 residues pruned to eliminate duplicates Z: 16 15.344 1.764 0.629 0.705 0.933 0.533 CB 1.226 16 residues pruned to eliminate duplicates Z: 18 10.282 1.738 0.285 0.646 0.882 0.706 CB 1.104 18 residues pruned to eliminate duplicates Z: 23 14.010 1.707 0.650 0.556 0.864 0.455 CB 1.162 23 residues pruned to eliminate duplicates Z: 22 13.333 1.764 0.380 0.587 0.905 0.571 CB 1.215 22 residues pruned to eliminate duplicates Z: 21 12.445 1.806 0.459 0.555 0.850 0.600 CB 1.178 21 residues pruned to eliminate duplicates Z: 8 6.514 1.600 0.647 0.556 1.000 0.286 CB 0.885 8 residues pruned to eliminate duplicates Z: 10 4.848 1.671 0.300 0.473 0.889 0.444 CB 0.860 10 residues pruned to eliminate duplicates Z: 10 4.241 1.627 0.697 0.394 0.556 0.333 CB 1.030 9 residues pruned to eliminate duplicates Z: 10 5.665 1.541 0.579 0.506 0.667 0.444 O 1.157 10 residues pruned to eliminate duplicates Z: 9 8.117 1.666 0.510 0.593 0.875 0.500 CB 1.193 10 residues pruned to eliminate duplicates Z: 16 11.076 1.762 0.369 0.682 0.933 0.600 CB 1.075 16 residues pruned to eliminate duplicates Z: 8 6.750 1.811 0.601 0.416 1.000 0.429 CB 0.961 8 residues pruned to eliminate duplicates Z: 13 11.756 1.892 0.314 0.734 0.833 0.667 CB 1.327 14 residues pruned to eliminate duplicates Z: 15 12.558 1.872 0.387 0.751 0.929 0.714 CB 1.113 15 residues pruned to eliminate duplicates Z: 20 11.300 1.780 0.315 0.634 0.895 0.632 CB 1.091 20 residues pruned to eliminate duplicates Z: 16 13.226 1.889 0.381 0.665 1.000 0.667 CB 1.124 16 residues pruned to eliminate duplicates Z: 18 13.138 1.884 0.443 0.672 0.941 0.588 CB 1.063 18 residues pruned to eliminate duplicates Z: 16 15.784 1.913 0.441 0.705 0.933 0.600 CB 1.315 16 residues pruned to eliminate duplicates Z: 18 13.288 1.832 0.497 0.709 0.882 0.706 CB 1.101 18 residues pruned to eliminate duplicates Z: 16 14.264 1.871 0.393 0.694 0.933 0.533 CB 1.268 15 residues pruned to eliminate duplicates Z: 16 10.941 1.844 0.217 0.769 0.933 0.733 CB 1.063 16 residues pruned to eliminate duplicates Z: 20 12.952 1.812 0.385 0.646 0.895 0.684 CB 1.155 20 residues pruned to eliminate duplicates Z: 6 4.495 1.819 0.359 0.771 1.000 0.600 CB 0.640 6 residues pruned to eliminate duplicates Z: 15 14.161 1.868 0.391 0.682 1.000 0.500 CB 1.232 15 residues pruned to eliminate duplicates Z: 22 12.724 1.839 0.373 0.601 0.952 0.619 CB 1.049 22 residues pruned to eliminate duplicates Z: 26 12.706 1.875 0.332 0.504 0.920 0.600 CB 1.101 30 residues pruned to eliminate duplicates Z: 8 3.419 1.324 0.339 0.456 0.857 0.571 N 0.889 8 residues pruned to eliminate duplicates Z: 10 4.701 1.739 0.334 0.291 0.778 0.667 CB 1.098 10 residues pruned to eliminate duplicates 6 1.367 1.281 0.399 0.159 0.600 0.200 CA 0.863 ? 7 1.609 1.385 0.071 0.392 0.833 0.333 CB 0.595 ? Z: 9 3.208 1.347 0.554 0.513 0.750 0.500 CB 0.713 Z: 7 4.266 1.510 0.525 0.494 0.667 0.500 CB 1.142 7 residues pruned to eliminate duplicates Z: 6 5.715 1.478 0.843 0.492 1.000 0.400 CB 0.946 6 residues pruned to eliminate duplicates Z: 6 7.601 1.497 0.575 0.812 1.000 0.600 N 1.099 Z: 6 6.206 1.452 0.328 0.820 1.000 0.800 CA 1.090 6 residues pruned to eliminate duplicates Z: 6 2.539 1.526 0.471 0.472 1.000 0.600 CB 0.520 5 residues pruned to eliminate duplicates Z: 7 13.285 1.808 0.464 0.837 1.000 0.667 N 1.533 7 residues pruned to eliminate duplicates Z: 17 15.109 1.874 0.623 0.656 0.875 0.750 CB 1.229 23 residues pruned to eliminate duplicates Z: 6 5.731 1.595 1.178 0.450 0.800 0.400 CB 0.971 6 residues pruned to eliminate duplicates Z: 15 21.094 2.031 0.988 0.664 1.000 0.714 CB 1.199 15 residues pruned to eliminate duplicates Z: 9 12.892 1.881 1.299 0.401 0.875 0.500 CA 1.338 9 residues pruned to eliminate duplicates Z: 16 20.518 1.978 1.044 0.590 1.000 0.600 CB 1.203 16 residues pruned to eliminate duplicates Z: 6 4.558 1.665 1.046 0.276 0.800 0.200 CB 0.964 4 residues pruned to eliminate duplicates Z: 12 7.479 1.610 0.419 0.602 0.909 0.364 CB 0.985 12 residues pruned to eliminate duplicates Z: 11 7.859 1.614 0.301 0.749 0.900 0.600 CB 1.054 11 residues pruned to eliminate duplicates Z: 6 4.141 1.753 0.564 0.663 0.800 0.800 CB 0.726 6 residues pruned to eliminate duplicates Z: 12 13.755 1.865 0.600 0.712 0.909 0.727 CB 1.261 12 residues pruned to eliminate duplicates Z: 7 7.273 1.882 0.480 0.734 1.000 0.667 CB 0.864 7 residues pruned to eliminate duplicates Z: 9 11.169 1.887 0.261 0.788 1.000 1.000 CB 1.288 9 residues pruned to eliminate duplicates Z: 18 12.125 1.800 0.606 0.555 0.765 0.529 CB 1.261 18 residues pruned to eliminate duplicates Z: 21 14.062 1.866 0.664 0.569 0.800 0.550 CB 1.185 29 residues pruned to eliminate duplicates Z: 17 16.501 1.900 0.472 0.650 0.938 0.562 CB 1.368 17 residues pruned to eliminate duplicates Z: 19 14.479 1.870 0.674 0.611 0.889 0.444 CB 1.105 19 residues pruned to eliminate duplicates Z: 17 17.941 1.879 0.891 0.636 0.875 0.562 CB 1.270 19 residues pruned to eliminate duplicates Z: 13 21.203 1.859 1.180 0.872 0.917 0.583 CB 1.201 18 residues pruned to eliminate duplicates Z: 12 18.579 1.796 0.761 0.840 0.909 0.727 CB 1.454 12 residues pruned to eliminate duplicates Z: 17 18.562 1.932 0.731 0.645 0.938 0.625 CB 1.293 17 residues pruned to eliminate duplicates Z: 10 5.353 1.765 0.764 0.366 0.778 0.333 CB 0.851 5 residues pruned to eliminate duplicates Z: 7 8.670 1.666 0.892 0.488 1.000 0.667 CB 1.136 8 residues pruned to eliminate duplicates Z: 6 5.471 1.763 0.531 0.315 1.000 0.200 CB 1.112 5 residues pruned to eliminate duplicates Z: 6 2.762 1.349 0.587 0.317 0.800 0.400 O 0.882 6 residues pruned to eliminate duplicates Z: 21 14.575 1.893 0.600 0.605 0.850 0.650 CB 1.146 21 residues pruned to eliminate duplicates Z: 21 17.647 1.826 0.656 0.528 0.900 0.450 CB 1.410 21 residues pruned to eliminate duplicates Z: 28 18.061 1.830 0.485 0.487 0.926 0.593 CB 1.399 36 residues pruned to eliminate duplicates Z: 8 9.499 1.763 0.397 0.717 1.000 0.714 CA 1.197 8 residues pruned to eliminate duplicates Z: 7 13.248 1.870 0.748 0.714 1.000 0.833 CA 1.363 7 residues pruned to eliminate duplicates Z: 11 7.920 1.888 0.208 0.363 1.000 0.300 N 1.273 11 residues pruned to eliminate duplicates Z: 14 11.669 1.952 0.498 0.342 0.923 0.615 CB 1.424 14 residues pruned to eliminate duplicates Z: 21 9.869 1.800 0.631 0.280 0.800 0.350 CB 1.205 21 residues pruned to eliminate duplicates Z: 14 12.609 1.972 0.275 0.487 0.923 0.538 N 1.526 14 residues pruned to eliminate duplicates Z: 16 15.709 1.922 0.555 0.476 1.000 0.667 N 1.391 17 residues pruned to eliminate duplicates Z: 6 5.441 1.710 0.535 0.530 0.800 0.600 N 1.126 6 residues pruned to eliminate duplicates Z: 13 15.846 2.090 0.608 0.423 1.000 0.500 CB 1.473 13 residues pruned to eliminate duplicates Z: 15 15.501 1.928 0.610 0.407 1.000 0.571 CB 1.471 15 residues pruned to eliminate duplicates Z: 16 12.751 1.934 0.465 0.420 1.000 0.600 CB 1.263 16 residues pruned to eliminate duplicates Z: 8 12.303 1.848 0.338 0.818 1.000 0.571 CB 1.426 8 residues pruned to eliminate duplicates Z: 15 16.570 1.889 0.540 0.687 0.857 0.500 CB 1.496 15 residues pruned to eliminate duplicates Z: 14 20.374 1.915 0.756 0.781 0.846 0.538 CB 1.551 14 residues pruned to eliminate duplicates Z: 13 15.437 1.865 0.411 0.779 0.917 0.750 CA 1.445 13 residues pruned to eliminate duplicates Z: 20 15.669 1.772 0.533 0.630 0.895 0.632 CB 1.309 27 residues pruned to eliminate duplicates Z: 14 18.908 1.961 0.582 0.677 0.923 0.538 CB 1.556 14 residues pruned to eliminate duplicates Z: 13 17.999 1.997 0.407 0.784 0.917 0.667 CB 1.571 13 residues pruned to eliminate duplicates Z: 14 14.090 1.953 0.264 0.691 0.846 0.692 CB 1.571 14 residues pruned to eliminate duplicates Z: 14 16.723 1.875 0.540 0.671 0.923 0.769 CB 1.485 14 residues pruned to eliminate duplicates Z: 15 5.249 1.510 0.541 0.348 0.714 0.500 CB 0.995 15 residues pruned to eliminate duplicates Z: 21 14.937 1.791 0.429 0.573 0.900 0.550 CB 1.352 21 residues pruned to eliminate duplicates Z: 6 3.159 1.601 0.331 0.347 0.600 0.400 O 1.304 Z: 6 3.215 1.399 0.303 0.365 1.000 0.400 N 0.912 Z: 8 8.562 1.677 0.961 0.454 0.857 0.429 CB 1.203 8 residues pruned to eliminate duplicates 7 1.790 1.496 0.288 0.293 0.667 0.000 CB 0.718 ? Z: 17 7.680 1.741 0.090 0.613 0.875 0.562 CB 1.039 17 residues pruned to eliminate duplicates Z: 34 18.155 1.844 0.527 0.551 0.909 0.667 CB 1.175 34 residues pruned to eliminate duplicates Z: 27 22.377 1.932 0.659 0.603 1.000 0.577 CB 1.241 27 residues pruned to eliminate duplicates Z: 34 26.517 1.958 0.624 0.595 1.000 0.636 CB 1.326 34 residues pruned to eliminate duplicates Z: 28 16.581 1.898 0.540 0.567 0.815 0.519 CB 1.256 28 residues pruned to eliminate duplicates Z: 27 22.682 1.904 0.791 0.619 1.000 0.654 CB 1.166 27 residues pruned to eliminate duplicates Z: 41 22.815 1.921 0.649 0.527 0.900 0.625 CB 1.231 41 residues pruned to eliminate duplicates Z: 27 21.100 1.920 0.643 0.591 0.923 0.462 CB 1.302 27 residues pruned to eliminate duplicates Z: 27 17.109 1.878 0.805 0.541 0.808 0.538 CB 1.176 27 residues pruned to eliminate duplicates Z: 40 23.096 1.932 0.648 0.516 0.949 0.487 CB 1.205 40 residues pruned to eliminate duplicates Z: 28 20.583 1.917 0.705 0.599 0.889 0.556 CB 1.240 28 residues pruned to eliminate duplicates Z: 36 18.987 1.837 0.616 0.500 0.914 0.486 CB 1.182 36 residues pruned to eliminate duplicates Z: 35 23.543 1.932 0.625 0.583 0.971 0.529 CB 1.223 35 residues pruned to eliminate duplicates Z: 22 15.173 1.939 0.755 0.524 0.810 0.238 CB 1.174 22 residues pruned to eliminate duplicates Z: 21 9.382 1.867 0.358 0.341 0.800 0.350 CB 1.230 21 residues pruned to eliminate duplicates Z: 41 22.871 1.887 0.633 0.526 0.925 0.650 CB 1.236 41 residues pruned to eliminate duplicates Z: 40 21.167 1.924 0.637 0.553 0.949 0.538 CB 1.077 40 residues pruned to eliminate duplicates Z: 41 21.494 1.898 0.607 0.506 0.900 0.550 CB 1.232 41 residues pruned to eliminate duplicates Z: 37 20.655 1.881 0.661 0.526 0.889 0.528 CB 1.208 36 residues pruned to eliminate duplicates Z: 6 3.282 1.585 0.556 0.165 1.000 0.200 CA 0.894 6 residues pruned to eliminate duplicates Z: 43 22.887 1.866 0.724 0.497 0.929 0.524 CB 1.186 43 residues pruned to eliminate duplicates Z: 42 23.179 1.875 0.651 0.515 0.951 0.610 CB 1.211 42 residues pruned to eliminate duplicates Z: 19 10.033 1.707 0.694 0.335 0.889 0.389 CB 1.102 19 residues pruned to eliminate duplicates Z: 40 24.169 1.931 0.600 0.535 0.923 0.667 CB 1.311 40 residues pruned to eliminate duplicates Z: 19 10.552 1.868 0.517 0.356 0.889 0.500 CB 1.154 19 residues pruned to eliminate duplicates Z: 40 22.046 1.933 0.569 0.510 0.949 0.615 CB 1.214 40 residues pruned to eliminate duplicates Z: 16 10.929 1.840 0.466 0.394 0.867 0.533 CB 1.351 16 residues pruned to eliminate duplicates Z: 11 7.144 1.769 0.379 0.499 0.800 0.600 CB 1.159 11 residues pruned to eliminate duplicates Z: 37 16.030 1.874 0.470 0.360 0.833 0.444 CB 1.353 25 residues pruned to eliminate duplicates Z: 11 8.727 1.810 0.408 0.593 0.800 0.200 CB 1.239 11 residues pruned to eliminate duplicates Z: 27 20.267 1.902 0.426 0.535 0.923 0.692 CB 1.533 27 residues pruned to eliminate duplicates Z: 9 12.852 1.942 0.591 0.578 0.875 0.500 CB 1.559 9 residues pruned to eliminate duplicates Z: 11 9.106 1.954 0.321 0.413 0.800 0.500 CB 1.528 11 residues pruned to eliminate duplicates Z: 24 17.604 1.893 0.630 0.586 0.826 0.609 CB 1.327 24 residues pruned to eliminate duplicates Z: 29 16.853 1.809 0.694 0.411 0.857 0.536 CB 1.331 29 residues pruned to eliminate duplicates Z: 14 10.565 1.769 0.561 0.512 0.923 0.615 CB 1.136 14 residues pruned to eliminate duplicates Z: 28 16.992 1.926 0.460 0.505 0.778 0.593 CB 1.487 28 residues pruned to eliminate duplicates Z: 26 11.895 1.833 0.396 0.407 0.800 0.400 CB 1.282 26 residues pruned to eliminate duplicates Z: 28 20.448 1.909 0.571 0.554 0.926 0.481 CB 1.344 29 residues pruned to eliminate duplicates Z: 6 5.244 1.709 1.020 0.350 0.800 0.600 CB 0.999 6 residues pruned to eliminate duplicates Z: 31 19.588 1.920 0.666 0.503 0.867 0.467 CB 1.287 31 residues pruned to eliminate duplicates Z: 28 15.736 1.921 0.478 0.510 0.778 0.481 CB 1.358 28 residues pruned to eliminate duplicates Z: 26 15.727 1.934 0.657 0.563 0.800 0.400 CB 1.154 26 residues pruned to eliminate duplicates Z: 10 12.189 1.951 0.611 0.704 0.889 0.556 CB 1.208 10 residues pruned to eliminate duplicates Z: 8 11.386 2.145 0.273 0.697 0.857 0.571 CB 1.536 8 residues pruned to eliminate duplicates Z: 12 12.711 1.899 0.443 0.785 0.818 0.636 CB 1.331 12 residues pruned to eliminate duplicates Z: 14 9.753 1.948 0.412 0.501 0.769 0.615 CB 1.276 14 residues pruned to eliminate duplicates Z: 13 9.028 1.973 0.367 0.585 0.667 0.333 CB 1.336 13 residues pruned to eliminate duplicates Z: 10 8.073 1.948 0.145 0.635 1.000 0.556 CB 1.063 10 residues pruned to eliminate duplicates Z: 31 19.561 1.993 0.471 0.544 0.933 0.467 CB 1.250 32 residues pruned to eliminate duplicates Z: 8 14.446 1.796 0.983 0.839 0.857 0.857 CB 1.336 8 residues pruned to eliminate duplicates Z: 21 16.657 2.037 0.506 0.499 0.850 0.450 CB 1.430 21 residues pruned to eliminate duplicates Z: 23 18.970 2.039 0.456 0.654 0.909 0.727 CB 1.298 23 residues pruned to eliminate duplicates Z: 34 21.165 1.997 0.474 0.574 0.909 0.515 CB 1.282 33 residues pruned to eliminate duplicates Z: 18 17.725 2.026 0.697 0.588 0.941 0.588 CB 1.221 18 residues pruned to eliminate duplicates Z: 30 15.963 1.935 0.423 0.503 0.897 0.517 CB 1.198 30 residues pruned to eliminate duplicates Z: 34 21.532 1.867 0.557 0.564 0.909 0.515 CB 1.334 34 residues pruned to eliminate duplicates Z: 18 16.364 2.035 0.421 0.640 1.000 0.706 CB 1.205 18 residues pruned to eliminate duplicates Z: 20 13.057 1.906 0.640 0.445 0.842 0.526 CB 1.204 20 residues pruned to eliminate duplicates Z: 21 14.628 1.970 0.695 0.511 0.900 0.650 CB 1.077 21 residues pruned to eliminate duplicates Z: 31 21.546 1.991 0.543 0.573 0.933 0.700 CB 1.279 31 residues pruned to eliminate duplicates Z: 36 18.833 1.890 0.590 0.489 0.914 0.514 CB 1.172 36 residues pruned to eliminate duplicates Z: 28 17.792 1.844 0.595 0.441 0.889 0.370 CB 1.391 26 residues pruned to eliminate duplicates Z: 32 22.146 1.936 0.675 0.592 0.968 0.677 CB 1.161 32 residues pruned to eliminate duplicates Z: 17 11.544 1.899 0.685 0.377 0.812 0.375 CB 1.265 17 residues pruned to eliminate duplicates Z: 47 26.034 1.941 0.520 0.551 0.935 0.457 CB 1.324 50 residues pruned to eliminate duplicates Z: 19 15.392 1.969 0.619 0.533 0.944 0.444 CB 1.166 19 residues pruned to eliminate duplicates Z: 7 7.062 1.502 0.453 0.534 1.000 0.333 N 1.277 6 residues pruned to eliminate duplicates Z: 6 2.284 1.256 1.056 0.417 0.800 0.600 N 0.539 6 residues pruned to eliminate duplicates Z: 11 9.295 1.671 0.520 0.695 0.900 0.800 CB 1.076 11 residues pruned to eliminate duplicates Z: 14 15.003 1.719 0.617 0.703 1.000 0.615 CB 1.244 26 residues pruned to eliminate duplicates Z: 13 13.067 1.743 0.627 0.772 1.000 0.833 CB 1.046 14 residues pruned to eliminate duplicates Z: 12 14.311 1.782 0.796 0.747 0.818 0.727 CB 1.321 12 residues pruned to eliminate duplicates Z: 11 14.778 1.740 0.677 0.731 1.000 0.800 CB 1.301 11 residues pruned to eliminate duplicates Z: 14 17.767 1.723 0.773 0.734 1.000 0.692 CB 1.307 14 residues pruned to eliminate duplicates Z: 14 14.750 1.659 0.635 0.824 0.923 0.846 CB 1.234 14 residues pruned to eliminate duplicates Z: 15 11.311 1.676 0.627 0.661 0.857 0.643 CB 1.114 15 residues pruned to eliminate duplicates Z: 16 10.833 1.632 0.411 0.569 0.933 0.533 CB 1.218 16 residues pruned to eliminate duplicates Z: 18 14.949 1.655 0.583 0.615 0.941 0.706 CB 1.319 18 residues pruned to eliminate duplicates Z: 7 7.774 1.615 0.586 0.678 1.000 0.833 N 1.051 7 residues pruned to eliminate duplicates Z: 13 9.724 1.649 0.827 0.632 0.917 0.583 CB 0.898 13 residues pruned to eliminate duplicates Z: 11 12.262 1.653 0.807 0.694 0.900 0.600 CB 1.208 11 residues pruned to eliminate duplicates Z: 12 9.107 1.665 0.610 0.638 0.818 0.545 CB 1.100 12 residues pruned to eliminate duplicates Z: 12 12.190 1.721 0.792 0.629 1.000 0.636 CB 1.056 12 residues pruned to eliminate duplicates Z: 11 11.981 1.803 0.538 0.766 0.900 0.600 CB 1.199 11 residues pruned to eliminate duplicates Z: 13 15.592 1.828 0.688 0.727 1.000 0.583 CB 1.188 13 residues pruned to eliminate duplicates Z: 12 16.920 1.851 0.544 0.773 1.000 0.727 CB 1.401 13 residues pruned to eliminate duplicates Z: 13 15.717 1.749 0.711 0.799 1.000 0.750 CB 1.167 13 residues pruned to eliminate duplicates Z: 13 9.259 1.747 0.344 0.688 0.833 0.583 CB 1.150 13 residues pruned to eliminate duplicates Z: 16 11.410 1.677 0.531 0.523 0.933 0.467 CB 1.202 12 residues pruned to eliminate duplicates Z: 9 13.272 1.746 0.669 0.769 1.000 0.750 CB 1.268 9 residues pruned to eliminate duplicates Z: 10 6.089 1.674 0.385 0.350 0.778 0.444 CB 1.324 10 residues pruned to eliminate duplicates Z: 15 8.706 1.702 0.573 0.305 0.786 0.286 CB 1.375 15 residues pruned to eliminate duplicates Z: 12 9.264 1.627 0.268 0.663 0.909 0.545 CB 1.281 12 residues pruned to eliminate duplicates Z: 13 9.525 1.509 0.458 0.573 0.917 0.500 CA 1.270 13 residues pruned to eliminate duplicates Z: 12 11.072 1.841 0.558 0.382 0.909 0.364 CA 1.451 12 residues pruned to eliminate duplicates Z: 14 10.910 1.872 0.647 0.424 0.769 0.538 CB 1.382 Z: 6 2.772 1.603 0.689 0.154 0.600 0.200 CA 1.167 6 residues pruned to eliminate duplicates Z: 13 8.409 1.695 0.581 0.345 0.833 0.417 CB 1.286 13 residues pruned to eliminate duplicates Z: 7 6.506 1.636 0.372 0.655 0.833 0.667 CB 1.229 16 residues pruned to eliminate duplicates Z: 8 4.813 1.333 0.286 0.529 1.000 0.714 CB 1.032 7 residues pruned to eliminate duplicates Z: 20 14.098 1.650 0.418 0.676 0.947 0.579 CB 1.242 20 residues pruned to eliminate duplicates Z: 15 15.674 1.787 0.381 0.854 1.000 0.714 CB 1.253 15 residues pruned to eliminate duplicates Z: 9 8.083 1.687 0.520 0.544 0.875 0.375 N 1.220 9 residues pruned to eliminate duplicates Z: 10 8.328 1.658 0.472 0.536 0.889 0.444 N 1.236 10 residues pruned to eliminate duplicates Z: 15 11.787 1.764 0.361 0.723 0.929 0.714 CB 1.155 15 residues pruned to eliminate duplicates Z: 15 15.775 1.747 0.583 0.768 1.000 0.786 CB 1.202 15 residues pruned to eliminate duplicates Z: 39 13.300 1.682 0.545 0.460 0.711 0.474 CB 1.217 38 residues pruned to eliminate duplicates Z: 15 14.205 1.732 0.600 0.786 0.857 0.643 CB 1.243 15 residues pruned to eliminate duplicates Z: 16 14.238 1.769 0.477 0.801 0.867 0.600 CB 1.248 16 residues pruned to eliminate duplicates Z: 18 14.941 1.690 0.521 0.696 1.000 0.706 CB 1.178 18 residues pruned to eliminate duplicates Z: 16 12.232 1.737 0.468 0.658 0.933 0.600 CB 1.146 16 residues pruned to eliminate duplicates Z: 16 14.362 1.772 0.403 0.812 0.867 0.800 CB 1.312 16 residues pruned to eliminate duplicates Z: 15 17.582 1.822 0.437 0.837 1.000 0.857 CB 1.343 15 residues pruned to eliminate duplicates Z: 16 14.802 1.807 0.367 0.867 0.933 0.800 CB 1.212 16 residues pruned to eliminate duplicates Z: 34 13.504 1.737 0.265 0.577 0.818 0.606 CB 1.214 40 residues pruned to eliminate duplicates Z: 8 8.670 1.942 0.192 0.716 1.000 0.429 CB 1.164 9 residues pruned to eliminate duplicates Z: 17 14.572 1.810 0.532 0.876 0.938 0.688 CB 1.019 17 residues pruned to eliminate duplicates Z: 16 12.624 1.778 0.604 0.653 0.867 0.600 CB 1.144 16 residues pruned to eliminate duplicates Z: 24 15.150 1.813 0.339 0.699 0.913 0.783 CB 1.188 24 residues pruned to eliminate duplicates Z: 34 16.939 1.842 0.410 0.559 0.939 0.727 CB 1.141 42 residues pruned to eliminate duplicates Z: 16 17.277 1.892 0.627 0.855 0.933 0.733 CB 1.146 17 residues pruned to eliminate duplicates Z: 16 15.789 1.858 0.575 0.819 1.000 0.600 CB 1.056 16 residues pruned to eliminate duplicates Z: 13 15.888 1.940 0.384 0.832 1.000 0.833 CB 1.284 12 residues pruned to eliminate duplicates Z: 14 16.964 1.854 0.736 0.896 1.000 0.769 CB 1.047 14 residues pruned to eliminate duplicates Z: 26 15.634 1.771 0.601 0.585 0.880 0.640 CB 1.155 26 residues pruned to eliminate duplicates Z: 23 17.099 1.890 0.619 0.634 0.955 0.636 CB 1.101 23 residues pruned to eliminate duplicates Z: 25 14.802 1.863 0.571 0.637 0.875 0.583 CB 1.038 25 residues pruned to eliminate duplicates Z: 18 13.588 1.789 0.860 0.790 0.882 0.588 CB 0.870 18 residues pruned to eliminate duplicates Z: 14 15.105 1.909 0.343 0.821 1.000 0.769 CB 1.237 14 residues pruned to eliminate duplicates Z: 24 12.575 1.750 0.571 0.597 0.870 0.652 CB 1.000 24 residues pruned to eliminate duplicates Z: 22 12.603 1.761 0.385 0.607 0.857 0.524 CB 1.188 22 residues pruned to eliminate duplicates Z: 20 12.264 1.813 0.437 0.531 0.947 0.421 CB 1.106 20 residues pruned to eliminate duplicates Z: 23 11.255 1.741 0.272 0.512 0.864 0.545 CB 1.240 22 residues pruned to eliminate duplicates Z: 6 2.295 1.541 0.021 0.557 0.800 0.600 CB 0.771 6 residues pruned to eliminate duplicates Z: 25 13.638 1.746 0.687 0.450 0.833 0.667 CB 1.194 26 residues pruned to eliminate duplicates Z: 8 8.924 1.672 0.899 0.528 0.714 0.286 CB 1.447 7 residues pruned to eliminate duplicates Z: 7 5.810 1.470 0.906 0.398 1.000 0.500 O 0.944 7 residues pruned to eliminate duplicates Z: 18 12.735 1.748 0.651 0.451 0.882 0.588 CB 1.276 18 residues pruned to eliminate duplicates Z: 14 11.099 1.717 0.792 0.410 0.846 0.538 CB 1.298 14 residues pruned to eliminate duplicates Z: 9 10.390 1.756 0.546 0.650 1.000 0.625 N 1.176 6 residues pruned to eliminate duplicates Z: 12 9.831 1.689 0.045 0.909 1.000 0.909 CB 1.191 11 residues pruned to eliminate duplicates Z: 13 7.816 1.653 0.146 0.812 0.917 0.833 CB 0.990 13 residues pruned to eliminate duplicates Z: 11 6.162 1.636 0.129 0.531 1.000 0.600 CB 1.023 11 residues pruned to eliminate duplicates Z: 13 9.668 1.723 0.178 0.868 0.917 0.917 CB 1.096 13 residues pruned to eliminate duplicates Z: 12 10.148 1.675 0.411 0.806 0.909 0.636 CB 1.091 12 residues pruned to eliminate duplicates Z: 7 6.459 1.654 0.647 0.687 0.833 0.333 CB 0.979 7 residues pruned to eliminate duplicates Z: 15 6.811 1.693 0.295 0.517 0.857 0.500 CB 0.953 15 residues pruned to eliminate duplicates Z: 14 7.039 1.709 0.225 0.513 0.923 0.538 CB 0.997 17 residues pruned to eliminate duplicates Z: 10 9.064 1.721 0.426 0.795 1.000 0.778 CB 0.951 10 residues pruned to eliminate duplicates Z: 7 11.213 1.853 0.668 0.800 1.000 1.000 CB 1.139 7 residues pruned to eliminate duplicates Z: 14 6.964 1.710 0.238 0.513 0.923 0.692 CB 0.975 14 residues pruned to eliminate duplicates Z: 8 6.959 1.816 0.374 0.755 1.000 0.714 CB 0.840 8 residues pruned to eliminate duplicates Z: 11 5.089 1.677 0.474 0.196 0.800 0.400 CB 1.170 11 residues pruned to eliminate duplicates Z: 12 7.462 1.706 0.426 0.564 0.909 0.455 CB 0.956 12 residues pruned to eliminate duplicates Z: 17 9.465 1.713 0.717 0.455 0.875 0.625 CB 0.963 16 residues pruned to eliminate duplicates Z: 6 2.524 1.732 0.067 0.591 1.000 0.400 CB 0.560 6 residues pruned to eliminate duplicates Z: 9 5.647 1.891 0.291 0.338 1.000 0.500 CB 0.976 9 residues pruned to eliminate duplicates Z: 25 9.259 1.788 0.394 0.351 0.833 0.458 CB 1.068 25 residues pruned to eliminate duplicates Z: 16 10.046 1.714 0.015 0.694 1.000 0.667 CB 1.248 16 residues pruned to eliminate duplicates Z: 20 12.464 1.869 0.394 0.554 0.842 0.737 CB 1.237 20 residues pruned to eliminate duplicates Z: 12 6.806 1.610 0.321 0.517 0.818 0.455 CB 1.159 11 residues pruned to eliminate duplicates Z: 13 15.185 1.855 0.328 0.894 1.000 0.750 CB 1.276 12 residues pruned to eliminate duplicates Z: 12 10.765 1.975 -0.009 0.865 1.000 0.909 CB 1.215 12 residues pruned to eliminate duplicates Z: 12 11.977 1.937 0.297 0.873 0.909 0.818 CB 1.152 12 residues pruned to eliminate duplicates Z: 14 13.557 1.793 0.619 0.673 0.923 0.769 CB 1.197 14 residues pruned to eliminate duplicates Z: 13 15.128 1.828 0.724 0.815 0.917 0.750 CB 1.149 13 residues pruned to eliminate duplicates Z: 13 12.250 1.801 0.511 0.693 0.917 0.750 CB 1.188 13 residues pruned to eliminate duplicates Z: 16 13.590 1.876 0.665 0.593 0.933 0.467 CB 1.102 16 residues pruned to eliminate duplicates Z: 20 11.944 1.786 0.646 0.508 0.842 0.526 CB 1.098 20 residues pruned to eliminate duplicates Z: 34 24.222 1.915 0.653 0.636 0.879 0.636 CB 1.335 37 residues pruned to eliminate duplicates Z: 6 2.558 1.272 0.303 0.353 0.800 0.600 O 1.011 6 residues pruned to eliminate duplicates Z: 23 18.626 1.921 0.508 0.683 0.909 0.773 CB 1.275 23 residues pruned to eliminate duplicates Z: 18 13.969 1.745 0.612 0.556 0.824 0.588 CB 1.385 18 residues pruned to eliminate duplicates Z: 19 13.701 1.798 0.505 0.632 1.000 0.778 CB 1.054 19 residues pruned to eliminate duplicates Z: 19 13.561 1.815 0.685 0.541 0.889 0.556 CB 1.130 19 residues pruned to eliminate duplicates Z: 23 18.190 1.915 0.468 0.624 0.909 0.727 CB 1.350 23 residues pruned to eliminate duplicates Z: 19 15.812 1.851 0.504 0.608 1.000 0.722 CB 1.208 19 residues pruned to eliminate duplicates Z: 18 14.049 1.837 0.357 0.637 0.941 0.647 CB 1.277 18 residues pruned to eliminate duplicates Z: 18 13.315 1.821 0.296 0.667 1.000 0.647 CB 1.172 18 residues pruned to eliminate duplicates Z: 22 15.878 1.898 0.357 0.658 0.905 0.762 CB 1.285 22 residues pruned to eliminate duplicates Z: 24 19.923 1.914 0.513 0.655 0.913 0.696 CB 1.360 24 residues pruned to eliminate duplicates Z: 31 13.333 1.779 0.213 0.531 0.933 0.600 CB 1.172 31 residues pruned to eliminate duplicates Z: 21 17.912 1.950 0.403 0.726 0.900 0.800 CB 1.326 21 residues pruned to eliminate duplicates Z: 32 19.117 1.887 0.496 0.658 0.871 0.710 CB 1.207 32 residues pruned to eliminate duplicates Z: 24 15.791 1.903 0.374 0.613 0.870 0.609 CB 1.301 24 residues pruned to eliminate duplicates Z: 26 13.802 1.882 0.384 0.570 0.840 0.600 CB 1.179 26 residues pruned to eliminate duplicates Z: 28 15.624 1.826 0.381 0.604 0.815 0.630 CB 1.326 28 residues pruned to eliminate duplicates Z: 24 18.090 1.903 0.469 0.616 0.870 0.609 CB 1.391 24 residues pruned to eliminate duplicates Z: 21 20.540 1.836 0.665 0.703 0.850 0.650 CB 1.469 21 residues pruned to eliminate duplicates Z: 26 20.281 1.891 0.396 0.679 0.960 0.680 CB 1.358 26 residues pruned to eliminate duplicates Z: 26 17.530 1.833 0.500 0.595 0.880 0.640 CB 1.322 26 residues pruned to eliminate duplicates Z: 13 10.423 1.694 0.524 0.479 0.833 0.750 CB 1.428 13 residues pruned to eliminate duplicates Z: 27 20.936 1.832 0.518 0.722 0.923 0.769 CB 1.308 25 residues pruned to eliminate duplicates Z: 6 4.479 1.569 0.886 0.282 0.800 0.800 N 1.082 6 residues pruned to eliminate duplicates Z: 12 14.754 1.911 0.665 0.628 1.000 0.727 CB 1.239 12 residues pruned to eliminate duplicates Z: 16 7.053 1.870 0.365 0.295 0.867 0.533 CB 1.036 16 residues pruned to eliminate duplicates Z: 16 13.545 1.910 0.412 0.475 0.933 0.800 CB 1.425 16 residues pruned to eliminate duplicates Z: 12 11.591 1.937 0.401 0.519 0.909 0.636 CB 1.390 12 residues pruned to eliminate duplicates Z: 20 20.442 1.920 0.503 0.608 0.947 0.737 CB 1.548 20 residues pruned to eliminate duplicates Z: 11 4.004 1.669 0.208 0.225 0.800 0.500 N 1.082 11 residues pruned to eliminate duplicates Z: 16 6.634 1.823 0.086 0.281 0.933 0.467 CB 1.188 16 residues pruned to eliminate duplicates Z: 24 23.022 1.906 0.639 0.649 1.000 0.870 CB 1.337 24 residues pruned to eliminate duplicates Z: 29 17.828 1.917 0.331 0.566 0.893 0.536 CB 1.388 29 residues pruned to eliminate duplicates Z: 60 21.634 1.862 0.434 0.486 0.864 0.576 CB 1.237 54 residues pruned to eliminate duplicates Z: 14 23.045 1.951 0.679 0.849 1.000 0.923 CB 1.446 14 residues pruned to eliminate duplicates Z: 24 19.385 1.924 0.460 0.615 0.913 0.739 CB 1.413 24 residues pruned to eliminate duplicates Z: 24 22.160 1.937 0.491 0.621 0.957 0.739 CB 1.493 24 residues pruned to eliminate duplicates Z: 25 22.370 1.902 0.477 0.612 0.958 0.667 CB 1.525 25 residues pruned to eliminate duplicates Z: 25 20.196 1.877 0.594 0.574 0.958 0.792 CB 1.338 25 residues pruned to eliminate duplicates Z: 34 22.498 1.893 0.430 0.634 0.939 0.667 CB 1.359 34 residues pruned to eliminate duplicates Z: 33 14.470 1.765 0.387 0.456 0.938 0.625 CB 1.167 33 residues pruned to eliminate duplicates Z: 25 20.523 1.931 0.400 0.687 0.958 0.708 CB 1.362 25 residues pruned to eliminate duplicates Z: 29 17.653 1.927 0.295 0.577 0.893 0.607 CB 1.389 29 residues pruned to eliminate duplicates Z: 12 6.563 1.835 0.409 0.362 0.727 0.273 CB 1.221 12 residues pruned to eliminate duplicates Z: 13 8.737 1.952 0.141 0.524 0.917 0.500 CB 1.206 13 residues pruned to eliminate duplicates Z: 38 23.801 1.927 0.446 0.610 1.000 0.757 CB 1.265 38 residues pruned to eliminate duplicates Z: 16 11.812 1.834 0.482 0.475 0.933 0.467 CB 1.233 16 residues pruned to eliminate duplicates Z: 15 10.777 1.860 0.417 0.454 0.929 0.714 CB 1.232 15 residues pruned to eliminate duplicates Z: 35 17.895 1.894 0.412 0.604 0.853 0.676 CB 1.218 35 residues pruned to eliminate duplicates Z: 8 13.124 2.016 0.556 0.708 1.000 1.000 CB 1.309 8 residues pruned to eliminate duplicates Z: 14 8.493 1.808 0.197 0.544 0.846 0.692 CB 1.231 14 residues pruned to eliminate duplicates Z: 31 17.126 1.902 0.422 0.610 0.867 0.600 CB 1.201 31 residues pruned to eliminate duplicates Z: 59 28.213 1.918 0.499 0.575 0.948 0.690 CB 1.264 87 residues pruned to eliminate duplicates Z: 8 11.663 2.089 0.936 0.492 0.714 0.571 CB 1.538 9 residues pruned to eliminate duplicates Z: 9 6.316 1.389 0.561 0.594 1.000 0.375 CA 0.941 9 residues pruned to eliminate duplicates Z: 11 10.624 1.909 0.732 0.450 0.800 0.600 CB 1.337 10 residues pruned to eliminate duplicates Z: 9 6.363 1.901 0.192 0.666 0.875 0.500 CB 0.973 9 residues pruned to eliminate duplicates Z: 7 10.324 1.904 0.865 0.567 1.000 0.667 CA 1.113 7 residues pruned to eliminate duplicates Z: 18 10.313 1.955 0.364 0.344 0.941 0.412 CB 1.181 10 residues pruned to eliminate duplicates Z: 6 5.452 1.638 0.987 0.479 1.000 0.600 N 0.765 6 residues pruned to eliminate duplicates 746 residues left after pruning, divided into chains as follows: A: 7 B: 10 C: 11 D: 7 E: 9 F: 6 G: 7 H: 6 I: 7 J: 18 K: 10 L: 6 M: 6 N: 10 O: 12 P: 14 Q: 8 R: 87 S: 23 T: 9 U: 24 V: 10 W: 29 X: 9 Y: 7 Z: 37 Z: 28 Z: 10 Z: 40 Z: 48 Z: 12 Z: 12 Z: 14 Z: 20 Z: 36 Z: 15 Z: 18 Z: 37 Z: 67 CC for partial structure against native data = 28.92 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 1 used as input for final density modification = 0.300, Contrast = 0.470, Connect. = 0.662 for dens.mod. cycle 1 = 0.302, Contrast = 0.544, Connect. = 0.689 for dens.mod. cycle 2 = 0.302, Contrast = 0.635, Connect. = 0.724 for dens.mod. cycle 3 = 0.302, Contrast = 0.647, Connect. = 0.728 for dens.mod. cycle 4 = 0.302, Contrast = 0.658, Connect. = 0.732 for dens.mod. cycle 5 = 0.302, Contrast = 0.663, Connect. = 0.734 for dens.mod. cycle 6 = 0.302, Contrast = 0.667, Connect. = 0.736 for dens.mod. cycle 7 = 0.302, Contrast = 0.669, Connect. = 0.737 for dens.mod. cycle 8 = 0.302, Contrast = 0.670, Connect. = 0.739 for dens.mod. cycle 9 = 0.302, Contrast = 0.670, Connect. = 0.740 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 5.33 - 4.22 - 3.68 - 3.34 - 3.10 - 2.92 - 2.77 - 2.65 - 2.55 - 2.46 0.681 0.727 0.732 0.723 0.708 0.665 0.636 0.609 0.594 0.580 0.815 0.855 0.877 0.883 0.877 0.851 0.813 0.777 0.762 0.751 N 5250 5282 5308 5330 5243 5147 5415 5204 5111 5200 Estimated mean FOM = 0.666 Pseudo-free CC = 68.39 % Best trace (cycle 1 with CC 32.26%) was saved as ./1vkn-2.5-parrot-noncs/1vkn-2.5-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.5 - Setup, data input and phasing 4.4 - FFTs and peak-searches 15.1 - Sphere of influence 0.5 - Rest of density modification 0.0 - Alpha-helix search 1065.8 - Tripeptide search 6361.3 - Chain tracing 0.0 - NCS analysis 55.8 - B-value refinement for trace 0.3 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 03:21:31 Total time: 7503.54 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 125.8 Used memory is bytes: 21674256