++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 16:25:14 on 14 Sep 2019 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Please cite: I. Uson & G.M. Sheldrick (2018), "An introduction to experimental phasing of macromolecules illustrated by SHELX; new autotracing features" Acta Cryst. D74, 106-116 (Open Access) if SHELXE proves useful. Command line parameters: ./1vkd-2.6-parrot-hancs/1vkd-2.6-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./1vkd-2.6-parrot-hancs/1vkd-2.6-parrot-hancs.ins Phases from ./1vkd-2.6-parrot-hancs/1vkd-2.6-parrot-hancs.phi Native data from ./1vkd-2.6-parrot-hancs/1vkd-2.6-parrot-hancs.hkl Listing output to ./1vkd-2.6-parrot-hancs/1vkd-2.6-parrot-hancs.lst Phases output to ./1vkd-2.6-parrot-hancs/1vkd-2.6-parrot-hancs.phs Poly-Ala trace output to ./1vkd-2.6-parrot-hancs/1vkd-2.6-parrot-hancs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 21 21 21 Allowed origin shift code: 4 69678 Reflections read from file ./1vkd-2.6-parrot-hancs/1vkd-2.6-parrot-hancs.phi 69678 Reflections read from file ./1vkd-2.6-parrot-hancs/1vkd-2.6-parrot-hancs.hkl 69678 Unique data, highest resolution = 2.600 Angstroms Anisotropic scaling: intensities multiplied by 0.000068h^2 +0.000350k^2 -0.000046l^2 +0.000000kl +0.000000hl +0.000000hk 113 Reflections with d > 2.800 and 0 in range 2.800 > d > 2.600 added Density sharpening factor set to 0.00 Fourier grid = 128 x 128 x 75 0.000 <= z <= 0.250 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.738 = 0.300, Contrast = 0.458, Connect. = 0.664 for dens.mod. cycle 1 = 0.300, Contrast = 0.490, Connect. = 0.667 for dens.mod. cycle 2 = 0.300, Contrast = 0.556, Connect. = 0.687 for dens.mod. cycle 3 = 0.300, Contrast = 0.574, Connect. = 0.695 for dens.mod. cycle 4 = 0.300, Contrast = 0.584, Connect. = 0.701 for dens.mod. cycle 5 = 0.300, Contrast = 0.590, Connect. = 0.705 for dens.mod. cycle 6 = 0.300, Contrast = 0.594, Connect. = 0.708 for dens.mod. cycle 7 = 0.300, Contrast = 0.597, Connect. = 0.710 for dens.mod. cycle 8 = 0.300, Contrast = 0.598, Connect. = 0.712 for dens.mod. cycle 9 = 0.300, Contrast = 0.599, Connect. = 0.713 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 5158 peaks > 0.5 sigma used to seed fragment search Space for about 2474 unique residues taking solvent into account 1522 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 32 16.536 1.776 0.675 0.452 0.935 0.677 CB 1.121 B: 12 7.388 1.559 0.749 0.408 0.909 0.545 CB 0.990 C: 16 18.355 1.751 0.846 0.514 0.933 0.667 CB 1.549 D: 13 17.078 1.833 0.587 0.807 0.917 0.833 CB 1.415 E: 33 17.075 1.753 0.973 0.421 0.812 0.531 CB 1.166 F: 24 13.554 1.706 0.679 0.529 0.913 0.652 CB 1.050 G: 21 12.404 1.749 0.772 0.436 0.900 0.600 CB 1.062 H: 16 9.911 1.689 0.680 0.556 0.867 0.600 CB 0.985 I: 15 17.918 1.840 0.840 0.537 0.857 0.643 CB 1.592 16 residues pruned to eliminate duplicates J: 13 18.946 1.750 0.887 0.868 0.917 0.750 CB 1.320 13 residues pruned to eliminate duplicates K: 16 9.697 1.703 0.665 0.396 0.867 0.600 CB 1.138 L: 12 5.733 1.611 0.341 0.527 0.909 0.727 CB 0.857 M: 13 17.121 1.755 0.674 0.817 1.000 0.667 CB 1.277 13 residues pruned to eliminate duplicates N: 13 11.237 1.661 0.320 0.835 0.917 0.833 CB 1.209 O: 21 12.050 1.719 0.781 0.578 0.850 0.600 CB 0.960 8 residues pruned to eliminate duplicates P: 6 4.229 1.746 0.457 0.398 0.600 0.600 N 1.380 Q: 49 17.681 1.762 0.657 0.372 0.833 0.583 CB 1.203 R: 27 19.898 1.799 0.778 0.472 1.000 0.692 CB 1.255 27 residues pruned to eliminate duplicates S: 6 2.069 1.631 0.330 0.283 0.600 0.400 CB 0.908 T: 24 8.735 1.780 0.372 0.306 0.783 0.435 CB 1.183 U: 35 19.573 1.771 0.757 0.474 0.941 0.588 CB 1.177 V: 30 18.308 1.813 0.928 0.458 0.897 0.759 CB 1.132 33 residues pruned to eliminate duplicates W: 8 8.902 1.663 0.896 0.611 1.000 0.571 CB 0.960 X: 9 7.695 1.597 0.933 0.433 0.750 0.625 N 1.259 Y: 10 8.671 1.645 0.338 0.602 0.889 0.667 CA 1.341 Z: 31 17.557 1.797 0.802 0.465 0.933 0.667 CB 1.099 31 residues pruned to eliminate duplicates Z: 8 9.905 1.864 1.407 0.684 0.857 0.571 CB 0.823 8 residues pruned to eliminate duplicates Z: 8 9.061 1.696 0.360 0.697 0.857 0.571 CB 1.447 8 residues pruned to eliminate duplicates Z: 8 4.398 1.656 0.334 0.499 0.714 0.429 N 1.054 Z: 9 6.583 1.598 0.504 0.348 0.875 0.375 CB 1.305 Z: 9 5.777 1.488 0.712 0.301 0.875 0.250 N 1.144 Z: 18 13.004 1.759 0.616 0.518 0.824 0.647 CB 1.324 18 residues pruned to eliminate duplicates Z: 15 18.024 1.645 0.894 0.875 0.929 0.857 CB 1.210 15 residues pruned to eliminate duplicates Z: 13 11.042 1.825 0.902 0.507 0.833 0.583 CB 1.094 14 residues pruned to eliminate duplicates Z: 13 14.964 1.673 1.088 0.596 0.917 0.500 CB 1.231 15 residues pruned to eliminate duplicates Z: 26 13.123 1.650 0.796 0.499 0.960 0.480 CB 0.923 8 residues pruned to eliminate duplicates Z: 18 6.763 1.611 0.492 0.329 0.882 0.471 CB 0.933 9 residues pruned to eliminate duplicates Z: 15 16.779 1.655 0.624 0.802 1.000 0.786 CB 1.282 14 residues pruned to eliminate duplicates Z: 6 2.168 1.209 0.681 0.299 0.600 0.600 N 0.996 Z: 6 5.344 1.175 0.956 0.781 1.000 1.000 N 0.812 Z: 13 20.531 1.743 0.796 0.843 1.000 0.833 CB 1.409 13 residues pruned to eliminate duplicates Z: 11 9.725 1.735 0.577 0.403 0.900 0.800 N 1.384 11 residues pruned to eliminate duplicates Z: 14 12.964 1.555 0.581 0.785 0.923 0.769 N 1.233 13 residues pruned to eliminate duplicates Z: 19 11.909 1.713 0.858 0.548 0.833 0.722 CB 1.010 Z: 10 3.354 1.399 0.318 0.364 0.778 0.333 CB 0.902 Z: 13 6.591 1.539 0.240 0.506 0.833 0.583 N 1.190 Z: 36 15.171 1.760 0.616 0.432 0.829 0.514 CB 1.168 16 residues pruned to eliminate duplicates Z: 7 4.468 1.495 0.663 0.638 0.667 0.667 N 0.967 Z: 36 18.158 1.817 0.716 0.410 0.886 0.600 CB 1.221 Z: 16 14.808 1.822 0.671 0.518 0.933 0.467 CB 1.322 23 residues pruned to eliminate duplicates Z: 20 12.272 1.746 0.620 0.440 0.947 0.474 CB 1.118 20 residues pruned to eliminate duplicates Z: 9 7.296 1.795 0.539 0.303 0.875 0.500 CB 1.330 Z: 8 2.648 1.550 0.624 0.268 0.571 0.286 CB 0.905 Z: 7 2.280 1.276 0.420 0.579 0.667 0.667 N 0.714 Z: 6 7.760 1.740 1.020 0.767 1.000 0.800 CB 0.779 Z: 13 13.870 1.667 0.423 0.907 0.917 0.750 CB 1.308 Z: 14 6.569 1.520 0.718 0.461 0.692 0.692 N 1.049 Z: 6 4.393 1.606 0.339 0.427 1.000 0.600 CB 0.985 Z: 7 9.290 1.786 0.405 0.632 1.000 0.833 CB 1.335 7 residues pruned to eliminate duplicates Z: 27 13.549 1.748 0.545 0.356 0.885 0.692 CB 1.299 27 residues pruned to eliminate duplicates Z: 9 8.451 1.685 0.422 0.474 0.875 0.375 CA 1.463 9 residues pruned to eliminate duplicates Z: 20 7.475 1.615 0.327 0.408 0.789 0.474 CB 1.117 Z: 23 14.521 1.764 0.800 0.365 0.818 0.682 CB 1.379 23 residues pruned to eliminate duplicates Z: 17 12.818 1.810 0.518 0.433 0.938 0.500 CB 1.333 17 residues pruned to eliminate duplicates Z: 16 16.093 1.821 0.661 0.557 0.933 0.800 CB 1.392 15 residues pruned to eliminate duplicates Z: 6 4.542 1.428 0.755 0.480 0.800 0.600 N 1.034 Z: 14 8.301 1.674 0.408 0.324 0.923 0.385 CB 1.284 Z: 13 12.648 1.622 0.636 0.817 1.000 0.750 CB 1.045 Z: 30 12.602 1.680 0.736 0.389 0.931 0.586 CB 0.969 8 residues pruned to eliminate duplicates Z: 6 7.922 1.641 0.792 0.494 1.000 0.600 N 1.213 Z: 22 15.364 1.764 0.826 0.481 0.952 0.571 CB 1.114 22 residues pruned to eliminate duplicates Z: 27 10.920 1.622 0.609 0.336 0.846 0.500 CB 1.161 27 residues pruned to eliminate duplicates Z: 9 6.602 1.707 0.587 0.422 0.750 0.375 CB 1.246 9 residues pruned to eliminate duplicates Z: 22 10.704 1.693 0.452 0.469 0.857 0.476 CB 1.143 Z: 17 5.645 1.580 0.490 0.359 0.750 0.562 CB 0.931 17 residues pruned to eliminate duplicates Z: 6 7.217 1.670 0.846 0.586 0.800 0.600 N 1.205 6 residues pruned to eliminate duplicates Z: 14 11.078 1.818 0.608 0.442 0.846 0.692 CB 1.319 14 residues pruned to eliminate duplicates Z: 8 5.205 1.610 0.490 0.478 0.857 0.714 CB 0.979 Z: 16 9.481 1.597 0.530 0.382 0.867 0.333 CB 1.311 Z: 22 12.397 1.761 0.493 0.321 0.905 0.714 CB 1.385 15 residues pruned to eliminate duplicates Z: 15 6.948 1.616 0.598 0.574 0.929 0.643 CB 0.721 Z: 28 11.463 1.571 0.785 0.472 0.852 0.519 CB 0.950 15 residues pruned to eliminate duplicates Z: 12 9.853 1.664 0.944 0.520 0.909 0.455 CB 0.990 14 residues pruned to eliminate duplicates Z: 14 7.630 1.727 0.731 0.456 0.769 0.769 CB 0.963 10 residues pruned to eliminate duplicates Z: 13 7.071 1.521 0.793 0.366 0.833 0.583 CB 1.036 6 residues pruned to eliminate duplicates Z: 22 13.517 1.787 0.786 0.361 0.905 0.571 CB 1.186 22 residues pruned to eliminate duplicates Z: 14 18.864 1.888 0.915 0.575 1.000 0.538 CB 1.346 15 residues pruned to eliminate duplicates Z: 8 6.276 1.519 0.634 0.592 0.714 0.571 CB 1.226 Z: 21 8.818 1.594 0.478 0.413 0.900 0.550 CB 1.018 Z: 29 10.491 1.748 0.333 0.374 0.857 0.464 CB 1.136 21 residues pruned to eliminate duplicates Z: 14 7.861 1.759 0.414 0.589 0.769 0.615 CB 1.047 14 residues pruned to eliminate duplicates Z: 8 4.877 1.535 0.715 0.502 0.857 0.714 CB 0.815 Z: 14 11.326 1.582 0.607 0.811 0.846 0.769 CB 1.114 14 residues pruned to eliminate duplicates Z: 10 7.986 1.717 0.654 0.521 0.889 0.556 CB 1.032 10 residues pruned to eliminate duplicates Z: 41 17.910 1.765 0.748 0.381 0.800 0.525 CB 1.302 31 residues pruned to eliminate duplicates Z: 7 5.926 1.660 0.170 0.557 1.000 0.833 CB 1.178 8 residues pruned to eliminate duplicates Z: 8 3.260 1.536 0.312 0.406 0.571 0.429 CB 1.182 Z: 14 17.408 1.756 0.675 0.787 0.923 0.846 CB 1.382 15 residues pruned to eliminate duplicates Z: 32 18.744 1.766 0.731 0.485 0.968 0.645 CB 1.156 32 residues pruned to eliminate duplicates Z: 11 7.668 1.732 0.932 0.580 0.800 0.600 CB 0.839 Z: 26 16.734 1.761 0.801 0.644 0.960 0.680 CB 0.961 19 residues pruned to eliminate duplicates Z: 8 5.346 1.595 0.817 0.373 0.714 0.429 CB 1.118 Z: 6 3.769 1.513 1.015 0.590 0.800 0.800 CB 0.634 Z: 22 12.213 1.725 0.504 0.598 0.952 0.571 CB 0.982 12 residues pruned to eliminate duplicates Z: 20 12.008 1.675 0.674 0.337 0.895 0.474 CB 1.313 17 residues pruned to eliminate duplicates Z: 15 8.826 1.731 0.585 0.426 0.786 0.500 CB 1.182 11 residues pruned to eliminate duplicates Z: 13 13.591 1.719 0.909 0.607 0.833 0.333 CB 1.297 13 residues pruned to eliminate duplicates Z: 13 13.608 1.660 0.391 0.903 1.000 1.000 CB 1.213 13 residues pruned to eliminate duplicates Z: 9 4.940 1.624 0.276 0.517 0.875 0.375 CB 0.948 9 residues pruned to eliminate duplicates Z: 6 4.667 1.645 0.063 0.559 1.000 0.400 CB 1.127 Z: 27 14.908 1.789 0.700 0.437 0.923 0.577 CB 1.111 29 residues pruned to eliminate duplicates Z: 11 6.767 1.607 0.273 0.533 0.800 0.600 CB 1.265 Z: 10 6.986 1.666 0.401 0.544 1.000 0.667 CB 0.956 9 residues pruned to eliminate duplicates Z: 7 3.188 1.525 0.529 0.654 0.833 0.667 CB 0.580 Z: 28 13.096 1.607 0.717 0.514 0.926 0.630 CB 0.973 41 residues pruned to eliminate duplicates Z: 8 5.922 1.627 0.304 0.519 1.000 0.571 CB 1.036 Z: 7 3.286 1.560 0.699 0.511 0.833 0.500 CB 0.601 11 residues pruned to eliminate duplicates Z: 25 14.066 1.716 0.611 0.473 0.833 0.667 CB 1.281 25 residues pruned to eliminate duplicates Z: 7 2.487 1.301 0.591 0.315 0.833 0.500 CB 0.722 Z: 15 8.811 1.685 0.422 0.407 0.929 0.571 CB 1.167 11 residues pruned to eliminate duplicates Z: 9 13.522 1.792 0.618 0.697 1.000 0.750 CB 1.377 10 residues pruned to eliminate duplicates Z: 7 3.326 1.597 0.343 0.459 0.667 0.667 CB 0.990 6 residues pruned to eliminate duplicates Z: 6 3.262 1.164 0.740 0.833 1.000 0.800 N 0.540 Z: 18 9.718 1.718 0.621 0.282 0.824 0.529 CB 1.314 Z: 9 5.503 1.713 0.387 0.340 0.875 0.500 CB 1.115 Z: 20 10.401 1.654 0.495 0.406 0.895 0.421 CB 1.190 Z: 8 5.673 1.690 0.518 0.311 0.857 0.429 CB 1.203 8 residues pruned to eliminate duplicates Z: 9 7.521 1.608 1.104 0.518 0.625 0.500 CB 1.235 9 residues pruned to eliminate duplicates Z: 10 8.197 1.619 0.539 0.456 0.889 0.667 CB 1.291 12 residues pruned to eliminate duplicates Z: 15 11.097 1.791 0.950 0.485 0.929 0.500 CB 0.929 15 residues pruned to eliminate duplicates Z: 9 8.100 1.647 1.071 0.647 0.875 0.500 CB 0.836 7 residues pruned to eliminate duplicates Z: 17 7.195 1.626 0.489 0.425 0.812 0.750 CB 0.988 10 residues pruned to eliminate duplicates Z: 20 9.398 1.684 0.728 0.529 0.842 0.684 CB 0.855 20 residues pruned to eliminate duplicates Z: 20 10.108 1.615 0.636 0.441 0.895 0.526 CB 1.043 20 residues pruned to eliminate duplicates Z: 8 4.363 1.484 0.543 0.448 0.857 0.429 CB 0.886 Z: 11 10.827 1.718 0.191 0.858 1.000 0.700 CB 1.232 11 residues pruned to eliminate duplicates Z: 6 11.784 1.725 0.524 0.849 1.000 1.000 N 1.487 5 residues pruned to eliminate duplicates Z: 6 2.245 1.317 0.648 0.486 0.600 0.600 CB 0.781 Z: 9 8.962 1.623 0.851 0.553 0.875 0.625 CB 1.145 Z: 8 2.556 1.422 0.485 0.279 0.714 0.429 CB 0.822 Z: 11 4.977 1.582 0.406 0.368 0.800 0.400 CB 1.019 Z: 14 12.451 1.559 0.276 0.918 1.000 0.923 O 1.224 13 residues pruned to eliminate duplicates Z: 11 7.699 1.600 0.668 0.500 0.800 0.400 CB 1.141 10 residues pruned to eliminate duplicates Z: 6 2.784 1.462 0.312 0.470 0.600 0.600 N 1.115 Z: 30 12.689 1.737 0.642 0.345 0.828 0.517 CB 1.182 30 residues pruned to eliminate duplicates Z: 22 8.451 1.623 0.600 0.346 0.762 0.333 CB 1.101 21 residues pruned to eliminate duplicates Z: 11 4.168 1.428 0.271 0.492 0.800 0.700 N 0.915 Z: 9 5.256 1.684 0.210 0.295 0.750 0.375 O 1.528 6 residues pruned to eliminate duplicates Z: 26 11.745 1.655 0.462 0.402 0.800 0.520 CB 1.346 14 residues pruned to eliminate duplicates Z: 9 5.221 1.478 0.551 0.512 0.750 0.500 CB 1.061 Z: 6 2.638 1.546 0.101 0.413 0.800 0.400 CB 0.949 Z: 23 11.003 1.698 0.629 0.371 0.864 0.455 CB 1.127 15 residues pruned to eliminate duplicates Z: 7 4.311 1.621 0.525 0.381 0.833 0.333 CB 0.970 Z: 14 5.779 1.472 0.707 0.362 0.846 0.538 CB 0.875 Z: 7 15.158 1.879 0.900 0.741 1.000 1.000 CB 1.396 7 residues pruned to eliminate duplicates Z: 7 3.374 1.549 0.387 0.598 0.667 0.333 N 0.876 7 residues pruned to eliminate duplicates Z: 6 8.843 1.821 0.525 0.521 1.000 0.600 CA 1.394 Z: 28 15.975 1.799 0.515 0.534 0.926 0.741 CB 1.178 29 residues pruned to eliminate duplicates Z: 19 5.912 1.663 0.276 0.281 0.778 0.556 CB 1.082 19 residues pruned to eliminate duplicates Z: 17 12.626 1.635 0.760 0.470 0.875 0.688 CB 1.292 Z: 7 6.182 1.707 0.618 0.666 0.833 0.667 CB 0.940 Z: 24 17.652 1.819 0.702 0.402 0.957 0.783 CB 1.378 27 residues pruned to eliminate duplicates Z: 14 5.519 1.703 0.204 0.373 0.769 0.769 CB 1.112 Z: 14 9.708 1.510 0.427 0.792 0.923 0.769 CB 1.047 Z: 12 10.782 1.729 0.575 0.637 0.818 0.545 CB 1.283 12 residues pruned to eliminate duplicates Z: 8 3.436 1.610 0.282 0.288 0.857 0.571 CB 0.932 8 residues pruned to eliminate duplicates Z: 7 10.202 1.564 0.720 0.832 1.000 1.000 CA 1.162 Z: 12 5.821 1.511 0.618 0.624 0.818 0.545 CB 0.780 Z: 7 3.421 1.618 0.050 0.485 0.833 0.667 CB 1.001 7 residues pruned to eliminate duplicates Z: 13 5.402 1.583 0.380 0.360 0.750 0.417 CB 1.107 13 residues pruned to eliminate duplicates Z: 7 2.829 1.481 0.430 0.429 0.667 0.500 CB 0.880 Z: 17 11.377 1.708 0.915 0.544 0.875 0.750 CB 0.952 17 residues pruned to eliminate duplicates 6 1.853 1.647 -0.186 0.388 0.800 0.400 CB 0.870 ? Z: 34 15.612 1.658 0.620 0.415 0.909 0.576 CB 1.217 35 residues pruned to eliminate duplicates Z: 17 10.292 1.670 0.380 0.396 0.938 0.625 CB 1.328 Z: 16 9.422 1.662 0.687 0.515 0.933 0.467 CB 0.916 16 residues pruned to eliminate duplicates Z: 13 10.861 1.767 0.465 0.527 1.000 0.667 CB 1.179 Z: 10 7.896 1.627 0.596 0.439 0.889 0.556 CB 1.214 10 residues pruned to eliminate duplicates Z: 29 14.158 1.717 0.676 0.365 0.893 0.643 CB 1.203 9 residues pruned to eliminate duplicates Z: 21 11.242 1.778 0.517 0.346 0.900 0.550 CB 1.224 22 residues pruned to eliminate duplicates Z: 28 19.655 1.765 0.747 0.588 1.000 0.704 CB 1.129 28 residues pruned to eliminate duplicates Z: 35 16.872 1.705 0.868 0.525 0.912 0.647 CB 0.972 35 residues pruned to eliminate duplicates Z: 7 3.652 1.574 0.741 0.326 0.500 0.167 CB 1.317 4 residues pruned to eliminate duplicates Z: 6 3.190 1.520 0.448 0.470 0.600 0.600 CA 1.114 Z: 14 11.288 1.551 0.273 0.875 0.923 0.692 O 1.249 14 residues pruned to eliminate duplicates Z: 45 16.732 1.751 0.754 0.415 0.818 0.568 CB 1.098 45 residues pruned to eliminate duplicates Z: 13 7.806 1.584 0.580 0.502 0.833 0.500 CB 1.078 7 residues pruned to eliminate duplicates Z: 9 4.452 1.409 0.561 0.342 0.750 0.500 N 1.133 Z: 7 2.189 1.596 0.085 0.384 0.500 0.333 CB 1.168 Z: 7 7.297 1.648 0.701 0.387 0.833 0.500 O 1.438 Z: 6 5.780 1.545 1.019 0.470 1.000 0.800 CB 0.854 Z: 10 9.009 1.668 0.863 0.437 0.889 0.667 CB 1.160 10 residues pruned to eliminate duplicates Z: 7 3.177 1.346 0.675 0.302 0.833 0.333 CB 0.861 Z: 8 5.522 1.633 0.381 0.419 0.857 0.429 CB 1.175 Z: 13 10.599 1.607 0.756 0.691 0.833 0.583 CB 1.092 Z: 13 13.423 1.524 0.493 0.902 1.000 0.833 CB 1.215 13 residues pruned to eliminate duplicates Z: 7 3.012 1.328 0.852 0.391 0.667 0.333 CB 0.841 Z: 6 8.482 1.692 0.299 0.744 1.000 0.800 CB 1.388 Z: 9 4.918 1.621 0.147 0.534 1.000 0.875 CB 0.904 Z: 9 7.159 1.759 0.430 0.429 1.000 0.750 CB 1.083 9 residues pruned to eliminate duplicates Z: 6 4.616 1.636 0.917 0.423 0.800 0.600 CB 0.892 Z: 14 10.651 1.735 0.436 0.401 1.000 0.462 CB 1.317 14 residues pruned to eliminate duplicates Z: 8 5.643 1.621 0.562 0.486 0.857 0.571 CB 0.997 Z: 14 13.677 1.578 0.523 0.878 1.000 0.846 CB 1.145 14 residues pruned to eliminate duplicates Z: 15 13.770 1.561 0.476 0.843 1.000 0.929 CB 1.189 15 residues pruned to eliminate duplicates Z: 15 11.827 1.522 0.570 0.542 1.000 0.786 CB 1.269 14 residues pruned to eliminate duplicates Z: 13 13.060 1.619 0.386 0.907 1.000 1.000 CB 1.194 13 residues pruned to eliminate duplicates Z: 13 9.692 1.517 0.172 0.849 1.000 0.833 CB 1.167 13 residues pruned to eliminate duplicates Z: 12 11.539 1.698 0.773 0.676 0.909 0.636 CB 1.081 6 residues pruned to eliminate duplicates Z: 11 6.913 1.613 0.604 0.390 0.900 0.400 CB 1.055 Z: 6 5.020 1.606 0.831 0.390 0.800 0.800 CB 1.071 Z: 6 3.114 1.514 0.786 0.284 0.600 0.600 N 1.096 Z: 9 6.950 1.567 0.642 0.601 0.750 0.500 CB 1.156 9 residues pruned to eliminate duplicates Z: 25 10.122 1.693 0.663 0.349 0.833 0.583 CB 1.037 24 residues pruned to eliminate duplicates Z: 23 10.841 1.696 0.636 0.476 0.864 0.545 CB 0.988 23 residues pruned to eliminate duplicates Z: 33 16.351 1.740 0.731 0.375 0.875 0.562 CB 1.254 33 residues pruned to eliminate duplicates Z: 13 5.864 1.545 0.551 0.412 0.667 0.583 CB 1.161 Z: 39 20.019 1.825 0.796 0.438 0.921 0.605 CB 1.147 36 residues pruned to eliminate duplicates Z: 11 6.961 1.659 0.416 0.503 0.800 0.600 CB 1.168 Z: 22 11.094 1.618 0.513 0.526 0.905 0.619 CB 1.066 Z: 15 4.602 1.522 0.313 0.305 0.786 0.357 CB 0.973 Z: 17 10.351 1.718 0.458 0.412 0.938 0.688 CB 1.208 17 residues pruned to eliminate duplicates Z: 13 5.639 1.501 0.373 0.358 0.750 0.250 CB 1.228 Z: 6 4.713 1.653 0.606 0.494 0.800 0.800 CB 0.999 6 residues pruned to eliminate duplicates Z: 13 7.810 1.666 0.266 0.459 0.833 0.417 CB 1.337 13 residues pruned to eliminate duplicates Z: 11 8.260 1.559 0.409 0.531 0.900 0.500 CB 1.281 Z: 6 4.585 1.598 0.413 0.606 1.000 0.600 N 0.821 6 residues pruned to eliminate duplicates Z: 7 2.501 1.475 0.053 0.392 0.667 0.667 CB 1.106 Z: 13 16.077 1.567 0.719 0.891 1.000 0.917 CB 1.238 13 residues pruned to eliminate duplicates Z: 8 4.344 1.723 0.471 0.362 0.857 0.286 CB 0.876 8 residues pruned to eliminate duplicates Z: 35 16.518 1.720 0.804 0.431 0.882 0.471 CB 1.111 11 residues pruned to eliminate duplicates Z: 12 4.904 1.564 0.258 0.447 0.636 0.364 CB 1.247 12 residues pruned to eliminate duplicates Z: 6 2.725 1.513 0.591 0.554 1.000 0.600 CB 0.480 7 residues pruned to eliminate duplicates Z: 25 8.700 1.693 0.349 0.362 0.875 0.583 CB 1.032 8 residues pruned to eliminate duplicates Z: 8 5.148 1.556 0.419 0.538 0.714 0.571 CB 1.189 8 residues pruned to eliminate duplicates Z: 9 9.390 1.657 0.463 0.670 1.000 0.625 CB 1.171 Z: 20 8.120 1.550 0.623 0.507 0.895 0.474 CB 0.822 8 residues pruned to eliminate duplicates Z: 19 8.297 1.687 0.406 0.270 0.889 0.278 CB 1.205 23 residues pruned to eliminate duplicates Z: 10 4.518 1.410 0.820 0.333 0.778 0.667 CB 0.906 Z: 17 7.705 1.689 0.538 0.457 0.812 0.562 CB 0.954 17 residues pruned to eliminate duplicates Z: 16 5.887 1.589 0.494 0.324 0.733 0.467 CB 1.060 16 residues pruned to eliminate duplicates Z: 8 7.589 1.798 -0.092 0.896 1.000 0.857 CB 1.258 8 residues pruned to eliminate duplicates Z: 7 10.661 1.854 0.742 0.724 0.833 0.833 CB 1.322 9 residues pruned to eliminate duplicates Z: 9 6.221 1.517 0.354 0.485 0.875 0.750 CB 1.242 9 residues pruned to eliminate duplicates Z: 19 9.072 1.629 0.418 0.342 0.833 0.444 CB 1.320 19 residues pruned to eliminate duplicates Z: 7 5.852 1.669 0.431 0.434 0.833 0.500 CB 1.286 7 residues pruned to eliminate duplicates Z: 34 12.934 1.779 0.647 0.239 0.788 0.515 CB 1.320 34 residues pruned to eliminate duplicates Z: 36 15.993 1.758 0.674 0.372 0.971 0.629 CB 1.084 28 residues pruned to eliminate duplicates Z: 7 3.599 1.495 0.248 0.401 0.833 0.500 N 1.049 Z: 9 7.845 1.704 0.423 0.485 0.875 0.500 CB 1.327 Z: 7 3.045 1.475 0.339 0.399 0.667 0.500 CB 1.051 Z: 18 9.707 1.719 0.499 0.542 0.941 0.706 CB 0.931 18 residues pruned to eliminate duplicates Z: 9 6.022 1.486 0.511 0.592 0.875 0.750 CB 0.993 9 residues pruned to eliminate duplicates Z: 19 12.587 1.757 0.501 0.486 0.889 0.667 CB 1.284 19 residues pruned to eliminate duplicates Z: 14 8.350 1.615 0.692 0.492 0.846 0.615 CB 1.010 14 residues pruned to eliminate duplicates Z: 9 9.517 1.721 1.187 0.458 0.750 0.625 CB 1.245 14 residues pruned to eliminate duplicates Z: 7 4.709 1.780 0.431 0.283 0.833 0.333 CB 1.157 7 residues pruned to eliminate duplicates Z: 7 3.984 1.362 0.793 0.411 0.833 0.500 N 0.877 Z: 15 10.847 1.692 0.720 0.586 0.929 0.714 CB 0.988 15 residues pruned to eliminate duplicates Z: 35 14.054 1.663 0.589 0.393 0.941 0.500 CB 1.085 35 residues pruned to eliminate duplicates Z: 9 5.857 1.644 0.229 0.543 0.875 0.625 CB 1.123 Z: 6 8.275 1.734 0.191 0.644 1.000 1.000 CB 1.565 6 residues pruned to eliminate duplicates Z: 37 16.383 1.762 0.623 0.443 0.917 0.528 CB 1.104 37 residues pruned to eliminate duplicates Z: 18 9.388 1.597 0.516 0.534 0.765 0.471 N 1.189 18 residues pruned to eliminate duplicates Z: 60 19.891 1.656 0.660 0.487 0.915 0.644 CB 1.043 79 residues pruned to eliminate duplicates Z: 8 2.470 1.549 0.298 0.364 0.571 0.286 CB 0.940 Z: 11 3.711 1.545 0.537 0.318 0.800 0.500 CB 0.755 11 residues pruned to eliminate duplicates Z: 8 6.982 1.433 0.648 0.622 1.000 0.429 CA 0.996 5 residues pruned to eliminate duplicates Z: 22 6.708 1.652 0.223 0.310 0.810 0.476 CB 1.106 14 residues pruned to eliminate duplicates Z: 22 10.354 1.680 0.680 0.505 0.857 0.524 CB 0.929 26 residues pruned to eliminate duplicates Z: 11 7.729 1.638 0.380 0.625 1.000 0.800 CB 0.961 11 residues pruned to eliminate duplicates Z: 6 3.217 1.561 0.042 0.364 0.800 0.600 O 1.279 Z: 9 8.130 1.561 0.473 0.620 0.875 0.625 N 1.275 7 residues pruned to eliminate duplicates Z: 11 7.484 1.578 0.106 0.562 1.000 0.600 CB 1.276 11 residues pruned to eliminate duplicates Z: 15 14.941 1.566 0.678 0.752 0.929 0.643 N 1.307 14 residues pruned to eliminate duplicates Z: 8 6.163 1.517 0.699 0.459 0.857 0.714 CB 1.100 Z: 6 5.347 1.468 0.796 0.618 0.800 0.800 O 1.014 8 residues pruned to eliminate duplicates Z: 37 19.140 1.757 0.725 0.443 0.944 0.667 CB 1.181 43 residues pruned to eliminate duplicates Z: 19 13.956 1.680 0.663 0.558 0.833 0.556 CB 1.335 19 residues pruned to eliminate duplicates Z: 31 15.658 1.707 0.700 0.401 0.800 0.600 CB 1.366 26 residues pruned to eliminate duplicates Z: 12 7.790 1.612 0.540 0.550 0.818 0.636 CB 1.101 Z: 15 7.497 1.636 0.501 0.354 0.857 0.571 CB 1.115 Z: 10 4.210 1.372 0.446 0.315 0.778 0.556 CB 1.115 Z: 8 4.201 1.600 0.282 0.364 0.857 0.429 N 1.046 Z: 9 6.456 1.634 0.443 0.440 0.875 0.750 CB 1.178 Z: 14 8.394 1.579 0.605 0.541 0.923 0.615 CB 0.956 14 residues pruned to eliminate duplicates Z: 36 13.547 1.695 0.589 0.450 0.886 0.571 CB 1.011 35 residues pruned to eliminate duplicates Z: 11 4.260 1.483 0.337 0.302 0.800 0.600 CB 1.059 11 residues pruned to eliminate duplicates Z: 14 15.940 1.817 0.808 0.628 1.000 0.692 CB 1.194 14 residues pruned to eliminate duplicates Z: 9 4.861 1.510 0.207 0.505 0.875 0.625 CB 1.072 Z: 12 11.439 1.689 0.880 0.618 0.818 0.545 CB 1.187 12 residues pruned to eliminate duplicates Z: 11 9.216 1.570 0.762 0.483 0.900 0.800 N 1.191 11 residues pruned to eliminate duplicates Z: 19 9.405 1.676 0.503 0.448 0.889 0.500 CB 1.044 14 residues pruned to eliminate duplicates Z: 10 9.980 1.609 1.094 0.369 0.889 0.889 CA 1.278 Z: 37 12.850 1.604 0.648 0.388 0.861 0.528 CB 1.059 22 residues pruned to eliminate duplicates Z: 15 6.786 1.632 0.620 0.340 0.786 0.357 CB 1.039 Z: 6 4.854 1.723 0.327 0.432 1.000 0.600 CB 1.019 5 residues pruned to eliminate duplicates Z: 22 7.450 1.634 0.440 0.302 0.810 0.333 CB 1.064 22 residues pruned to eliminate duplicates Z: 13 5.576 1.526 0.791 0.319 0.750 0.167 CB 0.960 13 residues pruned to eliminate duplicates Z: 8 10.811 1.624 1.169 0.583 0.857 0.714 CB 1.250 7 residues pruned to eliminate duplicates Z: 21 8.900 1.662 0.640 0.363 0.850 0.550 CB 0.996 20 residues pruned to eliminate duplicates Z: 13 6.311 1.689 0.281 0.503 0.833 0.583 CB 1.007 21 residues pruned to eliminate duplicates 6 1.526 1.651 -0.409 0.487 0.600 0.400 CB 1.181 ? Z: 9 4.409 1.535 0.292 0.512 0.875 0.500 CB 0.888 9 residues pruned to eliminate duplicates Z: 12 9.388 1.779 0.329 0.524 1.000 0.545 CB 1.169 Z: 31 16.056 1.690 0.737 0.416 0.900 0.667 CB 1.211 46 residues pruned to eliminate duplicates Z: 11 24.371 1.847 1.050 0.893 1.000 0.800 CB 1.462 13 residues pruned to eliminate duplicates Z: 6 6.228 1.657 0.205 0.723 1.000 0.800 CB 1.141 Z: 6 5.507 1.562 0.639 0.440 0.800 0.600 CB 1.279 6 residues pruned to eliminate duplicates Z: 17 4.912 1.605 0.283 0.313 0.812 0.438 CB 0.903 17 residues pruned to eliminate duplicates Z: 30 12.792 1.662 0.681 0.392 0.897 0.483 CB 1.064 30 residues pruned to eliminate duplicates Z: 11 9.154 1.618 0.757 0.481 0.900 0.700 CB 1.154 11 residues pruned to eliminate duplicates Z: 10 4.078 1.502 0.516 0.308 0.667 0.333 CB 1.108 Z: 31 19.259 1.814 0.760 0.398 0.967 0.633 CB 1.269 31 residues pruned to eliminate duplicates Z: 54 19.532 1.684 0.678 0.475 0.849 0.566 CB 1.146 68 residues pruned to eliminate duplicates Z: 12 6.528 1.577 0.468 0.398 0.818 0.727 CB 1.157 12 residues pruned to eliminate duplicates Z: 23 14.193 1.782 0.561 0.455 0.864 0.682 CB 1.319 23 residues pruned to eliminate duplicates Z: 19 9.542 1.551 0.580 0.450 0.944 0.667 CB 1.022 10 residues pruned to eliminate duplicates Z: 17 5.776 1.641 0.329 0.341 0.812 0.500 CB 0.969 14 residues pruned to eliminate duplicates Z: 11 5.444 1.537 0.465 0.471 0.900 0.600 CB 0.875 Z: 8 2.701 1.574 0.385 0.235 0.857 0.714 CB 0.744 Z: 18 10.836 1.721 0.340 0.474 0.941 0.706 CB 1.244 18 residues pruned to eliminate duplicates Z: 18 10.737 1.737 0.684 0.591 0.882 0.706 CB 0.925 18 residues pruned to eliminate duplicates Z: 48 21.224 1.785 0.732 0.447 0.915 0.702 CB 1.156 48 residues pruned to eliminate duplicates Z: 17 15.413 1.719 0.617 0.597 0.875 0.750 CA 1.445 17 residues pruned to eliminate duplicates Z: 6 7.800 1.644 0.974 0.576 0.800 0.200 CB 1.249 6 residues pruned to eliminate duplicates Z: 6 4.625 1.158 0.947 0.808 1.000 0.800 CB 0.701 Z: 18 13.010 1.697 0.584 0.397 0.941 0.529 CB 1.390 14 residues pruned to eliminate duplicates Z: 7 8.514 1.523 0.824 0.800 1.000 0.833 N 0.962 7 residues pruned to eliminate duplicates Z: 9 8.170 1.668 0.853 0.432 0.875 0.500 CB 1.147 6 residues pruned to eliminate duplicates Z: 12 3.648 1.523 -0.024 0.502 0.727 0.636 CB 1.015 Z: 18 12.537 1.727 0.611 0.497 0.824 0.647 CB 1.331 18 residues pruned to eliminate duplicates Z: 9 4.021 1.638 -0.070 0.686 0.875 0.500 CB 0.900 9 residues pruned to eliminate duplicates Z: 6 4.281 1.472 0.460 0.426 0.800 0.400 CB 1.204 Z: 10 5.606 1.669 0.624 0.456 0.667 0.444 CB 1.082 10 residues pruned to eliminate duplicates Z: 13 9.655 1.710 0.735 0.477 0.750 0.667 CB 1.282 13 residues pruned to eliminate duplicates Z: 13 17.603 1.791 0.571 0.769 1.000 0.667 CB 1.423 13 residues pruned to eliminate duplicates Z: 7 5.087 1.471 0.646 0.552 0.833 0.833 N 0.979 6 residues pruned to eliminate duplicates Z: 10 3.311 1.616 0.288 0.416 0.778 0.667 CB 0.744 Z: 8 4.427 1.558 0.767 0.527 0.714 0.571 CB 0.829 8 residues pruned to eliminate duplicates Z: 14 11.668 1.761 0.748 0.525 0.923 0.615 CB 1.111 14 residues pruned to eliminate duplicates Z: 6 6.390 1.528 0.361 0.586 1.000 1.000 N 1.265 Z: 7 2.188 1.382 0.347 0.351 0.667 0.500 CB 0.846 Z: 14 12.553 1.834 0.646 0.490 0.846 0.462 CB 1.377 14 residues pruned to eliminate duplicates Z: 14 9.834 1.635 0.717 0.443 0.846 0.385 CB 1.217 Z: 10 5.695 1.514 0.230 0.505 0.889 0.778 CB 1.142 Z: 6 2.825 1.625 0.259 0.298 0.600 0.400 N 1.290 Z: 6 3.733 1.398 0.591 0.714 1.000 0.800 CB 0.619 Z: 20 6.992 1.579 0.328 0.408 0.737 0.474 CB 1.144 20 residues pruned to eliminate duplicates Z: 15 10.392 1.496 0.511 0.887 0.929 0.643 CB 0.954 15 residues pruned to eliminate duplicates Z: 16 7.983 1.603 0.467 0.439 1.000 0.667 CB 0.933 Z: 16 11.530 1.788 0.754 0.539 0.867 0.600 CB 1.054 16 residues pruned to eliminate duplicates Z: 24 8.726 1.607 0.714 0.508 0.826 0.652 CB 0.793 24 residues pruned to eliminate duplicates Z: 13 12.601 1.593 0.443 0.844 1.000 0.833 CB 1.178 13 residues pruned to eliminate duplicates Z: 21 9.410 1.634 0.779 0.329 0.900 0.500 CB 0.970 21 residues pruned to eliminate duplicates Z: 22 16.178 1.754 0.979 0.578 0.905 0.571 CB 1.043 22 residues pruned to eliminate duplicates Z: 10 7.773 1.633 0.839 0.489 0.889 0.667 CB 0.981 Z: 11 6.953 1.703 0.697 0.374 0.800 0.400 CB 1.089 11 residues pruned to eliminate duplicates Z: 28 12.267 1.716 0.840 0.322 0.852 0.444 CB 1.068 28 residues pruned to eliminate duplicates Z: 9 11.612 1.760 0.721 0.516 1.000 0.625 CB 1.335 10 residues pruned to eliminate duplicates Z: 6 4.542 1.507 0.619 0.482 0.800 0.800 CB 1.060 Z: 17 6.178 1.521 0.320 0.337 0.875 0.625 CB 1.050 17 residues pruned to eliminate duplicates Z: 6 5.304 1.590 0.565 0.684 1.000 1.000 CB 0.805 6 residues pruned to eliminate duplicates Z: 8 4.585 1.615 -0.109 0.493 1.000 0.429 CB 1.213 5 residues pruned to eliminate duplicates Z: 9 3.392 1.351 0.202 0.337 0.875 0.625 CB 1.008 9 residues pruned to eliminate duplicates Z: 6 10.253 1.715 0.602 0.816 1.000 1.000 CB 1.268 7 1.692 1.332 0.604 0.253 0.500 0.500 N 0.860 ? Z: 6 6.089 1.313 0.485 0.856 1.000 1.000 CA 1.030 Z: 31 12.326 1.678 0.454 0.448 0.867 0.600 CB 1.123 18 residues pruned to eliminate duplicates Z: 8 4.169 1.531 0.508 0.602 0.714 0.714 N 0.867 7 residues pruned to eliminate duplicates Z: 7 4.494 1.712 0.242 0.503 1.000 0.667 CB 0.860 Z: 23 9.723 1.587 0.738 0.425 0.909 0.545 CB 0.894 20 residues pruned to eliminate duplicates Z: 10 3.678 1.562 0.228 0.313 0.667 0.556 CB 1.178 10 residues pruned to eliminate duplicates Z: 6 4.660 1.548 0.259 0.633 0.800 0.800 CB 1.179 Z: 8 2.766 1.558 0.087 0.376 0.714 0.571 CB 0.986 8 residues pruned to eliminate duplicates Z: 10 3.961 1.456 0.653 0.326 0.778 0.333 CB 0.855 Z: 35 16.981 1.692 0.832 0.439 0.912 0.471 CB 1.097 35 residues pruned to eliminate duplicates Z: 10 5.123 1.594 0.258 0.372 0.778 0.556 O 1.256 13 residues pruned to eliminate duplicates Z: 9 3.163 1.417 0.464 0.283 0.750 0.375 CB 0.918 Z: 8 7.228 1.586 0.261 0.606 1.000 0.857 CB 1.235 7 residues pruned to eliminate duplicates Z: 11 7.480 1.681 0.562 0.429 0.800 0.500 CB 1.213 Z: 9 5.388 1.755 0.247 0.503 0.875 0.750 CB 0.992 Z: 15 5.652 1.706 0.280 0.374 0.786 0.357 CB 1.008 15 residues pruned to eliminate duplicates Z: 11 11.269 1.645 0.929 0.525 0.900 0.800 CB 1.218 11 residues pruned to eliminate duplicates Z: 7 6.708 1.631 0.521 0.704 0.833 0.833 CB 1.100 7 residues pruned to eliminate duplicates Z: 6 3.771 1.628 0.426 0.470 0.800 0.600 CB 0.935 Z: 6 4.340 1.169 0.709 0.757 1.000 1.000 O 0.773 6 residues pruned to eliminate duplicates Z: 43 15.998 1.745 0.627 0.439 0.881 0.595 CB 1.051 51 residues pruned to eliminate duplicates 9 1.943 1.601 0.206 0.301 0.500 0.375 CB 0.889 ? Z: 9 7.850 1.723 0.805 0.524 0.750 0.750 CB 1.162 9 residues pruned to eliminate duplicates Z: 10 6.234 1.607 0.174 0.523 0.889 0.778 CB 1.211 10 residues pruned to eliminate duplicates Z: 22 12.267 1.730 0.501 0.425 0.905 0.762 CB 1.232 22 residues pruned to eliminate duplicates Z: 29 10.037 1.649 0.624 0.372 0.750 0.393 CB 1.082 29 residues pruned to eliminate duplicates Z: 10 5.602 1.560 0.545 0.268 0.889 0.444 N 1.135 Z: 10 5.347 1.543 0.347 0.303 0.778 0.556 N 1.373 15 residues pruned to eliminate duplicates Z: 18 11.333 1.719 0.762 0.595 0.824 0.824 CB 1.007 18 residues pruned to eliminate duplicates Z: 18 8.347 1.645 0.425 0.473 0.882 0.294 CB 1.006 18 residues pruned to eliminate duplicates Z: 45 20.793 1.788 0.945 0.382 0.932 0.636 CB 1.096 45 residues pruned to eliminate duplicates Z: 11 6.491 1.620 0.384 0.410 0.900 0.600 CB 1.117 9 residues pruned to eliminate duplicates Z: 15 9.052 1.688 0.375 0.425 0.929 0.786 CB 1.213 15 residues pruned to eliminate duplicates Z: 14 10.513 1.763 0.767 0.479 0.769 0.538 CB 1.243 Z: 7 7.359 1.617 0.292 0.699 1.000 1.000 N 1.199 7 residues pruned to eliminate duplicates Z: 13 10.066 1.560 0.820 0.520 0.917 0.667 N 1.095 13 residues pruned to eliminate duplicates Z: 12 7.616 1.518 0.633 0.443 0.909 0.636 CB 1.081 Z: 8 5.347 1.473 0.640 0.347 0.857 0.429 N 1.153 Z: 48 15.381 1.726 0.567 0.320 0.830 0.532 CB 1.219 55 residues pruned to eliminate duplicates Z: 44 18.202 1.691 0.670 0.475 0.860 0.535 CB 1.172 44 residues pruned to eliminate duplicates Z: 6 4.031 1.465 0.477 0.555 0.800 0.400 CB 0.987 Z: 9 7.341 1.709 0.311 0.454 0.875 0.625 CB 1.388 9 residues pruned to eliminate duplicates Z: 12 14.108 1.687 0.716 0.895 0.909 0.909 CB 1.158 Z: 8 2.389 1.419 -0.202 0.473 0.857 0.429 CB 0.956 Z: 14 8.396 1.698 0.402 0.511 0.769 0.615 CB 1.258 12 residues pruned to eliminate duplicates Z: 7 11.328 1.676 0.674 0.640 1.000 1.000 O 1.446 8 residues pruned to eliminate duplicates Z: 16 7.702 1.552 0.323 0.485 0.933 0.600 CB 1.054 Z: 8 3.797 1.557 0.175 0.554 0.857 0.714 CB 0.869 8 residues pruned to eliminate duplicates Z: 12 10.864 1.585 0.474 0.809 1.000 0.727 CB 1.071 12 residues pruned to eliminate duplicates Z: 9 3.356 1.402 0.179 0.627 1.000 0.750 CB 0.637 Z: 41 14.234 1.702 0.567 0.353 0.875 0.575 CB 1.131 41 residues pruned to eliminate duplicates Z: 8 8.051 1.581 0.937 0.534 0.857 0.429 CB 1.121 8 residues pruned to eliminate duplicates Z: 11 8.203 1.594 0.915 0.448 0.800 0.600 CB 1.120 11 residues pruned to eliminate duplicates Z: 8 4.935 1.416 0.479 0.382 0.857 0.429 CB 1.178 Z: 11 8.260 1.609 0.636 0.492 1.000 0.400 CB 1.000 11 residues pruned to eliminate duplicates Z: 9 7.370 1.652 0.742 0.581 0.750 0.500 CB 1.116 9 residues pruned to eliminate duplicates Z: 9 3.057 1.579 -0.088 0.408 0.750 0.500 CB 1.102 7 residues pruned to eliminate duplicates Z: 7 7.022 1.451 0.794 0.531 1.000 0.500 CB 1.069 Z: 22 11.403 1.663 0.768 0.528 0.857 0.619 CB 0.960 22 residues pruned to eliminate duplicates Z: 29 9.775 1.616 0.359 0.443 0.821 0.607 CB 1.085 Z: 10 4.392 1.351 0.482 0.529 0.889 0.778 CB 0.800 Z: 15 11.648 1.791 1.180 0.536 0.857 0.500 CB 0.898 15 residues pruned to eliminate duplicates Z: 42 11.474 1.606 0.441 0.467 0.829 0.537 CB 0.965 39 residues pruned to eliminate duplicates Z: 21 11.553 1.719 0.507 0.419 0.850 0.500 CB 1.276 21 residues pruned to eliminate duplicates Z: 8 3.295 1.556 0.085 0.230 0.857 0.714 CB 1.180 Z: 7 5.258 1.690 0.007 0.615 1.000 0.667 CB 1.130 Z: 13 5.338 1.502 0.581 0.462 0.917 0.500 CB 0.736 13 residues pruned to eliminate duplicates Z: 7 3.967 1.472 0.430 0.538 0.667 0.667 CB 1.112 Z: 7 2.730 1.527 0.313 0.249 1.000 0.833 CB 0.743 Z: 7 6.052 1.529 0.486 0.523 0.833 0.667 CB 1.276 Z: 7 3.678 1.573 0.373 0.582 0.833 0.667 CB 0.771 Z: 9 13.505 1.686 0.937 0.622 0.875 0.750 CB 1.490 9 residues pruned to eliminate duplicates Z: 19 11.551 1.756 0.623 0.514 0.778 0.556 CB 1.211 19 residues pruned to eliminate duplicates Z: 9 5.420 1.149 0.694 0.787 0.875 0.500 N 0.875 Z: 7 2.521 1.523 0.360 0.400 0.500 0.500 CB 1.104 Z: 8 3.723 1.519 0.316 0.199 0.857 0.286 CB 1.176 Z: 14 8.852 1.612 0.607 0.392 0.769 0.538 CB 1.382 14 residues pruned to eliminate duplicates Z: 10 3.319 1.578 0.166 0.240 0.778 0.333 CB 1.044 Z: 8 4.088 1.545 0.212 0.326 1.000 0.714 CB 0.999 Z: 7 5.388 1.513 0.741 0.511 0.833 0.667 CB 0.992 Z: 14 10.534 1.552 0.300 0.882 1.000 0.923 CB 1.048 14 residues pruned to eliminate duplicates Z: 7 3.013 1.418 0.618 0.249 0.667 0.667 N 1.073 Z: 8 5.190 1.561 0.341 0.453 1.000 0.429 CB 0.984 Z: 12 10.101 1.767 0.712 0.530 1.000 0.727 CB 0.977 12 residues pruned to eliminate duplicates Z: 6 2.382 1.314 0.683 0.486 0.600 0.400 O 0.814 Z: 8 5.991 1.587 0.311 0.471 0.857 0.571 CB 1.308 8 residues pruned to eliminate duplicates Z: 18 12.509 1.714 0.882 0.446 0.941 0.471 CB 1.057 14 residues pruned to eliminate duplicates Z: 13 6.062 1.593 0.244 0.397 0.750 0.583 CB 1.312 13 residues pruned to eliminate duplicates Z: 11 5.426 1.505 0.371 0.352 0.800 0.400 CB 1.220 11 residues pruned to eliminate duplicates Z: 23 8.801 1.542 0.644 0.397 0.773 0.409 CB 1.068 23 residues pruned to eliminate duplicates Z: 8 3.723 1.595 0.189 0.637 1.000 1.000 CB 0.652 Z: 12 11.881 1.658 0.221 0.839 1.000 0.636 O 1.321 12 residues pruned to eliminate duplicates Z: 13 2.946 1.404 0.206 0.231 0.667 0.167 CB 1.030 Z: 17 7.555 1.635 0.538 0.417 0.938 0.625 CB 0.874 17 residues pruned to eliminate duplicates Z: 11 5.251 1.470 0.201 0.561 0.900 0.500 N 0.985 Z: 13 10.328 1.603 0.758 0.544 0.917 0.750 CB 1.105 13 residues pruned to eliminate duplicates Z: 11 13.504 1.694 0.616 0.871 0.900 0.800 CB 1.265 11 residues pruned to eliminate duplicates Z: 7 4.997 1.578 0.344 0.377 0.833 0.500 CB 1.317 7 residues pruned to eliminate duplicates Z: 7 2.754 1.037 0.206 0.656 1.000 0.667 CB 0.778 Z: 30 16.724 1.736 0.794 0.527 0.931 0.655 CB 1.043 30 residues pruned to eliminate duplicates Z: 6 5.806 1.471 0.701 0.673 0.800 0.800 CB 1.106 6 1.894 1.379 0.501 0.547 0.800 0.600 CB 0.489 ? Z: 9 7.515 1.700 0.491 0.448 0.875 0.500 CB 1.263 19 residues pruned to eliminate duplicates Z: 10 4.730 1.416 0.297 0.401 0.889 0.778 CB 1.071 6 1.152 1.432 0.125 0.328 0.600 0.400 CB 0.644 ? Z: 28 9.418 1.519 0.608 0.367 0.852 0.519 CB 1.005 27 residues pruned to eliminate duplicates Z: 19 10.220 1.750 0.632 0.541 0.889 0.722 CB 0.911 8 residues pruned to eliminate duplicates Z: 6 4.000 1.614 0.483 0.612 0.600 0.200 CB 1.120 Z: 9 2.935 1.527 0.182 0.387 0.875 0.500 CB 0.741 5 residues pruned to eliminate duplicates Z: 6 3.149 1.286 0.626 0.547 0.800 0.600 CB 0.804 Z: 10 3.210 1.247 0.445 0.262 0.778 0.556 CB 1.002 Z: 32 20.575 1.853 0.737 0.441 0.968 0.710 CB 1.260 32 residues pruned to eliminate duplicates Z: 12 5.542 1.584 0.275 0.371 0.909 0.727 CB 1.045 12 residues pruned to eliminate duplicates Z: 11 5.803 1.623 0.283 0.456 0.800 0.500 CB 1.152 11 residues pruned to eliminate duplicates Z: 9 5.757 1.402 0.608 0.412 1.000 0.500 N 0.990 Z: 9 5.770 1.632 0.906 0.406 0.750 0.750 N 0.965 9 residues pruned to eliminate duplicates Z: 8 8.752 1.788 0.449 0.578 0.857 0.571 CB 1.381 Z: 26 8.887 1.643 0.534 0.359 0.760 0.400 CB 1.080 27 residues pruned to eliminate duplicates Z: 7 4.255 1.306 0.319 0.616 1.000 0.667 C 0.904 Z: 7 4.636 1.610 0.159 0.557 1.000 0.667 CB 0.959 6 residues pruned to eliminate duplicates Z: 10 6.778 1.745 0.364 0.404 0.778 0.444 N 1.351 10 residues pruned to eliminate duplicates Z: 15 8.001 1.593 0.611 0.470 0.786 0.571 CB 1.093 16 residues pruned to eliminate duplicates Z: 8 3.536 1.356 0.329 0.528 0.714 0.571 N 1.010 6 0.764 0.908 0.498 0.641 0.800 0.600 N 0.275 ? Z: 12 10.197 1.702 0.643 0.460 0.909 0.364 CB 1.260 11 residues pruned to eliminate duplicates 6 1.573 1.383 0.352 0.297 0.600 0.600 CB 0.786 ? Z: 19 9.075 1.736 0.446 0.321 0.944 0.556 CB 1.098 20 residues pruned to eliminate duplicates Z: 11 10.415 1.584 0.776 0.553 1.000 0.800 N 1.112 11 residues pruned to eliminate duplicates Z: 41 13.057 1.631 0.639 0.420 0.875 0.650 CB 0.959 41 residues pruned to eliminate duplicates Z: 19 12.155 1.727 0.487 0.426 0.889 0.444 CB 1.355 29 residues pruned to eliminate duplicates Z: 6 8.759 1.661 0.700 0.639 1.000 1.000 CA 1.218 6 residues pruned to eliminate duplicates Z: 13 5.941 1.585 0.384 0.432 0.917 0.583 CB 0.914 Z: 18 13.730 1.672 0.519 0.573 0.941 0.588 CB 1.298 14 residues pruned to eliminate duplicates Z: 10 6.060 1.542 0.470 0.471 0.778 0.444 CB 1.180 Z: 6 5.137 1.594 0.819 0.406 1.000 0.600 CB 0.874 7 residues pruned to eliminate duplicates Z: 21 10.236 1.659 0.543 0.480 0.950 0.550 CB 0.961 28 residues pruned to eliminate duplicates Z: 6 2.701 1.595 0.373 0.559 0.800 0.800 CB 0.651 Z: 7 4.689 1.644 0.420 0.496 0.833 0.667 CB 0.988 7 residues pruned to eliminate duplicates Z: 10 5.692 1.564 0.709 0.323 0.778 0.333 CB 1.109 Z: 29 15.458 1.748 0.640 0.351 0.893 0.571 CB 1.341 29 residues pruned to eliminate duplicates Z: 20 9.589 1.616 0.398 0.504 0.895 0.632 CB 1.084 28 residues pruned to eliminate duplicates Z: 6 2.208 1.447 0.084 0.590 0.800 0.600 CB 0.722 Z: 11 4.651 1.516 0.183 0.491 0.800 0.200 CB 1.035 Z: 10 3.095 1.430 0.483 0.372 0.778 0.667 N 0.717 Z: 28 19.118 1.792 0.973 0.514 0.889 0.704 CB 1.154 28 residues pruned to eliminate duplicates Z: 8 9.639 1.626 0.593 0.605 1.000 0.571 CA 1.273 8 residues pruned to eliminate duplicates Z: 12 6.803 1.435 0.432 0.504 0.909 0.636 N 1.094 8 residues pruned to eliminate duplicates Z: 8 3.329 1.339 0.531 0.357 0.714 0.571 N 1.003 Z: 7 4.106 1.600 0.392 0.490 0.833 0.500 CB 0.911 7 residues pruned to eliminate duplicates Z: 8 6.101 1.728 0.244 0.453 1.000 0.714 CB 1.126 8 residues pruned to eliminate duplicates Z: 13 9.059 1.626 0.543 0.513 0.917 0.667 CB 1.122 13 residues pruned to eliminate duplicates Z: 6 4.926 1.317 0.953 0.532 0.800 0.600 O 1.037 11 residues pruned to eliminate duplicates Z: 9 6.385 1.662 0.501 0.520 0.750 0.375 CB 1.183 9 residues pruned to eliminate duplicates Z: 14 3.906 1.460 0.146 0.244 0.769 0.308 CB 1.132 6 residues pruned to eliminate duplicates Z: 8 4.841 1.536 0.421 0.627 0.714 0.571 CB 1.042 8 residues pruned to eliminate duplicates Z: 12 11.379 1.654 0.841 0.540 0.909 0.727 CB 1.191 12 residues pruned to eliminate duplicates Z: 11 13.608 1.684 0.885 0.925 1.000 1.000 CB 0.951 12 residues pruned to eliminate duplicates Z: 6 9.847 1.645 0.723 0.569 1.000 0.400 O 1.454 6 residues pruned to eliminate duplicates Z: 6 4.524 1.439 0.669 0.612 0.800 0.800 CB 0.947 Z: 7 5.195 1.484 1.186 0.405 0.667 0.667 N 1.084 Z: 23 18.727 1.811 0.725 0.486 0.955 0.591 CB 1.357 23 residues pruned to eliminate duplicates Z: 14 3.913 1.564 0.055 0.302 0.846 0.385 CB 0.969 16 residues pruned to eliminate duplicates 6 1.338 1.338 0.675 0.266 0.600 0.400 N 0.581 ? Z: 11 6.853 1.550 0.961 0.305 0.800 0.500 CA 1.107 11 residues pruned to eliminate duplicates Z: 17 14.096 1.645 0.834 0.557 0.875 0.625 CB 1.264 17 residues pruned to eliminate duplicates Z: 31 11.950 1.649 0.626 0.408 0.800 0.567 CB 1.121 31 residues pruned to eliminate duplicates Z: 6 4.838 1.384 0.891 0.496 0.800 0.600 N 1.038 Z: 9 4.830 1.699 0.158 0.565 0.875 0.625 CB 0.932 9 residues pruned to eliminate duplicates Z: 6 2.136 1.576 -0.063 0.375 0.800 0.400 CB 0.924 Z: 7 4.634 1.526 0.537 0.216 1.000 0.833 CB 1.127 7 residues pruned to eliminate duplicates Z: 13 8.633 1.504 0.593 0.753 0.917 0.833 CB 0.906 13 residues pruned to eliminate duplicates Z: 12 8.648 1.673 0.468 0.553 0.909 0.636 CB 1.109 10 residues pruned to eliminate duplicates Z: 8 5.502 1.509 0.843 0.377 0.857 0.429 CB 0.994 8 residues pruned to eliminate duplicates Z: 11 4.653 1.495 0.416 0.305 0.800 0.500 CB 1.080 11 residues pruned to eliminate duplicates Z: 6 2.332 1.215 0.462 0.294 0.800 0.600 N 0.924 Z: 9 9.162 1.753 0.331 0.666 1.000 0.625 CB 1.191 9 residues pruned to eliminate duplicates Z: 9 3.778 1.434 0.157 0.467 0.750 0.500 CB 1.111 Z: 26 8.924 1.610 0.384 0.419 0.880 0.480 CB 0.991 24 residues pruned to eliminate duplicates Z: 21 9.599 1.681 0.447 0.357 0.850 0.600 CB 1.211 21 residues pruned to eliminate duplicates Z: 9 5.818 1.582 0.770 0.428 0.875 0.625 CB 0.905 Z: 9 4.662 1.568 0.149 0.597 0.875 0.750 CB 0.954 Z: 12 12.896 1.606 0.783 0.938 1.000 0.636 CB 0.945 13 residues pruned to eliminate duplicates Z: 9 2.469 1.401 0.371 0.335 0.875 0.625 CB 0.622 Z: 6 4.555 1.532 0.778 0.451 1.000 0.800 N 0.786 Z: 6 3.248 1.198 0.612 0.511 0.800 0.400 O 0.931 6 residues pruned to eliminate duplicates Z: 6 10.868 1.617 0.950 0.837 1.000 1.000 CB 1.152 Z: 6 8.115 1.566 0.860 0.633 1.000 0.800 CB 1.099 Z: 22 16.217 1.790 0.551 0.638 0.905 0.667 CB 1.237 28 residues pruned to eliminate duplicates Z: 7 2.170 1.329 0.348 0.430 0.833 0.833 CB 0.639 Z: 6 6.026 1.427 0.549 0.644 1.000 0.600 CA 1.066 Z: 29 14.452 1.750 0.537 0.599 0.964 0.679 CB 0.958 22 residues pruned to eliminate duplicates Z: 16 7.815 1.762 0.587 0.403 0.800 0.533 CB 0.999 24 residues pruned to eliminate duplicates Z: 9 4.952 1.460 0.491 0.503 0.875 0.500 CB 0.916 Z: 10 5.879 1.663 0.323 0.501 0.778 0.556 CB 1.144 10 residues pruned to eliminate duplicates Z: 15 7.071 1.520 0.687 0.473 0.929 0.500 CB 0.815 8 residues pruned to eliminate duplicates Z: 12 6.147 1.638 0.271 0.384 0.818 0.455 CB 1.232 12 residues pruned to eliminate duplicates Z: 7 3.141 1.356 0.967 0.390 1.000 0.500 CB 0.540 Z: 26 10.994 1.665 0.443 0.400 0.960 0.640 CB 1.060 26 residues pruned to eliminate duplicates Z: 7 3.413 1.419 0.437 0.605 0.667 0.667 CB 0.927 7 residues pruned to eliminate duplicates Z: 9 9.764 1.676 0.646 0.444 1.000 0.500 CB 1.326 9 residues pruned to eliminate duplicates Z: 10 12.648 1.767 0.735 0.685 0.889 0.778 CB 1.306 Z: 7 9.583 1.472 0.762 0.864 1.000 1.000 CB 1.106 Z: 11 17.592 1.688 0.648 0.916 1.000 1.000 CB 1.413 11 residues pruned to eliminate duplicates Z: 17 9.809 1.728 0.467 0.365 0.812 0.562 CB 1.376 17 residues pruned to eliminate duplicates Z: 8 4.023 1.327 0.280 0.395 0.857 0.429 CB 1.167 Z: 16 14.355 1.655 0.628 0.553 1.000 0.600 N 1.307 16 residues pruned to eliminate duplicates Z: 8 7.120 1.641 0.942 0.556 0.857 0.714 CB 0.933 8 residues pruned to eliminate duplicates Z: 14 12.206 1.545 0.500 0.790 1.000 0.769 CB 1.133 14 residues pruned to eliminate duplicates Z: 13 7.812 1.698 0.318 0.549 0.917 0.583 CB 1.048 18 residues pruned to eliminate duplicates Z: 7 4.660 1.657 0.456 0.510 0.667 0.333 CB 1.171 Z: 6 7.959 1.527 0.498 0.791 1.000 0.400 N 1.206 6 1.840 1.306 0.682 0.578 0.800 0.600 CB 0.434 ? Z: 6 3.541 1.453 0.365 0.426 0.800 0.600 CA 1.077 Z: 16 11.614 1.765 0.466 0.472 0.933 0.800 CB 1.278 16 residues pruned to eliminate duplicates Z: 8 5.601 1.597 0.320 0.478 0.857 0.714 CB 1.199 8 residues pruned to eliminate duplicates Z: 16 11.723 1.815 0.468 0.479 0.933 0.533 CB 1.243 16 residues pruned to eliminate duplicates 6 1.914 1.668 -0.193 0.286 0.800 0.600 CB 1.013 ? Z: 14 9.521 1.672 0.651 0.542 0.769 0.615 CB 1.193 13 residues pruned to eliminate duplicates Z: 10 4.886 1.515 0.539 0.308 0.667 0.444 O 1.296 10 residues pruned to eliminate duplicates Z: 10 5.157 1.484 0.582 0.499 0.667 0.556 O 1.099 Z: 18 6.531 1.602 0.335 0.330 0.765 0.471 CB 1.167 16 residues pruned to eliminate duplicates Z: 18 7.580 1.582 0.408 0.391 0.765 0.471 CB 1.212 Z: 10 6.040 1.537 0.515 0.419 0.778 0.667 CB 1.210 10 residues pruned to eliminate duplicates Z: 18 6.997 1.561 0.483 0.336 0.765 0.412 CB 1.146 16 residues pruned to eliminate duplicates Z: 13 6.430 1.554 0.610 0.375 0.917 0.667 CB 0.925 13 residues pruned to eliminate duplicates Z: 13 16.234 1.632 0.819 0.904 0.917 0.667 CB 1.227 11 residues pruned to eliminate duplicates Z: 6 2.228 1.353 0.583 0.298 0.600 0.400 N 0.972 Z: 8 2.159 1.643 0.089 0.332 0.857 0.571 CB 0.640 Z: 12 6.381 1.508 0.217 0.563 0.909 0.727 CB 1.085 8 residues pruned to eliminate duplicates Z: 11 4.504 1.454 0.267 0.385 0.800 0.500 CB 1.092 11 residues pruned to eliminate duplicates Z: 6 3.816 1.515 0.411 0.431 1.000 0.400 CB 0.858 7 residues pruned to eliminate duplicates Z: 12 3.415 1.491 0.044 0.339 0.818 0.636 CB 0.964 Z: 14 10.962 1.708 0.923 0.495 0.846 0.385 CB 1.100 14 residues pruned to eliminate duplicates Z: 11 8.101 1.659 0.678 0.435 0.900 0.700 CB 1.093 Z: 6 5.131 1.437 0.444 0.641 0.800 0.800 CA 1.212 Z: 8 9.105 1.704 0.601 0.612 0.857 0.571 CB 1.324 8 residues pruned to eliminate duplicates Z: 28 12.893 1.647 0.676 0.418 0.852 0.556 CB 1.149 28 residues pruned to eliminate duplicates Z: 10 5.448 1.616 0.040 0.531 0.889 0.667 CB 1.179 Z: 6 7.421 1.720 0.358 0.768 1.000 0.800 CB 1.121 7 residues pruned to eliminate duplicates Z: 25 11.248 1.732 0.436 0.284 0.875 0.542 CB 1.346 25 residues pruned to eliminate duplicates Z: 10 2.496 1.471 -0.070 0.261 0.889 0.667 CB 0.899 Z: 6 3.218 1.337 0.764 0.295 0.800 0.600 N 0.959 Z: 10 3.370 1.502 0.202 0.474 0.778 0.444 CB 0.821 Z: 11 7.643 1.544 0.955 0.545 1.000 1.000 CB 0.766 14 residues pruned to eliminate duplicates Z: 26 11.454 1.697 0.611 0.441 0.840 0.480 CB 1.060 26 residues pruned to eliminate duplicates Z: 13 7.110 1.585 0.190 0.452 0.917 0.583 O 1.246 12 residues pruned to eliminate duplicates Z: 11 6.023 1.567 0.369 0.451 0.800 0.700 CB 1.167 11 residues pruned to eliminate duplicates Z: 39 17.037 1.712 0.630 0.518 0.974 0.711 CB 0.999 39 residues pruned to eliminate duplicates Z: 17 9.552 1.770 0.961 0.485 0.750 0.500 CB 0.931 17 residues pruned to eliminate duplicates Z: 14 5.236 1.590 0.486 0.297 0.769 0.385 CB 1.002 14 residues pruned to eliminate duplicates Z: 10 12.202 1.682 0.861 0.440 1.000 0.667 CB 1.383 10 residues pruned to eliminate duplicates Z: 8 5.081 1.525 0.906 0.652 1.000 0.714 CB 0.573 4 residues pruned to eliminate duplicates Z: 9 2.420 1.306 0.493 0.206 0.750 0.500 CB 0.828 Z: 13 5.652 1.452 0.362 0.392 0.917 0.583 N 1.009 8 residues pruned to eliminate duplicates Z: 10 12.322 1.724 0.160 0.923 1.000 1.000 CB 1.443 10 residues pruned to eliminate duplicates Z: 7 7.543 1.676 0.311 0.524 1.000 0.667 CB 1.369 7 residues pruned to eliminate duplicates Z: 8 6.159 1.574 0.795 0.619 0.714 0.571 CB 1.030 8 residues pruned to eliminate duplicates Z: 6 7.072 1.759 0.491 0.580 1.000 0.600 CB 1.117 6 residues pruned to eliminate duplicates Z: 16 17.518 1.861 0.863 0.587 1.000 0.533 CB 1.200 16 residues pruned to eliminate duplicates Z: 11 6.580 1.666 0.436 0.521 0.900 0.600 CB 0.947 11 residues pruned to eliminate duplicates Z: 11 7.339 1.524 0.814 0.447 0.900 0.500 CB 0.985 57 residues pruned to eliminate duplicates Z: 10 7.471 1.652 0.673 0.480 0.889 0.667 CB 1.035 10 residues pruned to eliminate duplicates Z: 14 4.974 1.372 0.687 0.360 0.846 0.769 CB 0.819 Z: 14 4.847 1.436 0.425 0.234 0.846 0.615 N 1.058 6 residues pruned to eliminate duplicates Z: 22 8.905 1.484 0.669 0.319 0.905 0.476 CB 1.059 27 residues pruned to eliminate duplicates Z: 10 5.955 1.558 0.619 0.463 0.778 0.333 CB 1.050 Z: 22 12.820 1.768 0.577 0.338 0.905 0.476 CB 1.323 22 residues pruned to eliminate duplicates Z: 6 3.700 1.636 -0.151 0.823 1.000 1.000 CB 0.900 Z: 12 7.440 1.668 0.360 0.409 0.818 0.364 CB 1.329 8 residues pruned to eliminate duplicates Z: 8 2.360 1.294 0.344 0.469 0.714 0.571 O 0.741 Z: 12 9.158 1.600 0.802 0.467 1.000 0.455 CB 0.991 10 residues pruned to eliminate duplicates Z: 8 3.379 1.585 0.397 0.178 0.857 0.429 CB 0.992 8 residues pruned to eliminate duplicates Z: 10 6.014 1.611 1.173 0.237 0.889 0.556 CB 0.875 10 residues pruned to eliminate duplicates Z: 7 2.537 1.352 0.393 0.337 0.833 0.667 CB 0.788 7 1.732 1.534 0.223 0.083 0.833 0.167 CB 0.775 ? Z: 26 15.466 1.723 0.682 0.369 0.920 0.520 CB 1.335 25 residues pruned to eliminate duplicates Z: 14 16.730 1.769 0.769 0.525 1.000 0.615 CB 1.446 14 residues pruned to eliminate duplicates Z: 8 2.036 1.389 0.160 0.210 0.714 0.286 N 0.943 Z: 6 2.020 1.404 0.295 0.355 0.600 0.400 O 0.969 Z: 28 10.776 1.545 0.335 0.543 0.889 0.630 CB 1.084 28 residues pruned to eliminate duplicates Z: 13 8.393 1.553 0.474 0.354 1.000 0.333 CB 1.240 13 residues pruned to eliminate duplicates Z: 8 4.090 1.659 0.443 0.349 0.857 0.571 CB 0.887 8 residues pruned to eliminate duplicates Z: 7 3.674 1.332 0.318 0.562 1.000 0.667 CB 0.804 Z: 8 4.745 1.580 0.171 0.403 1.000 0.571 CB 1.073 Z: 32 16.009 1.717 0.556 0.471 0.903 0.613 CB 1.228 32 residues pruned to eliminate duplicates Z: 11 9.346 1.645 0.423 0.583 1.000 0.800 CB 1.165 11 residues pruned to eliminate duplicates Z: 8 6.050 1.669 0.021 0.685 1.000 0.714 CB 1.133 Z: 12 9.957 1.567 0.140 0.897 1.000 0.909 CB 1.203 12 residues pruned to eliminate duplicates Z: 14 16.088 1.850 0.637 0.632 1.000 0.769 CB 1.302 14 residues pruned to eliminate duplicates Z: 12 7.094 1.526 0.790 0.469 0.818 0.364 CB 0.987 Z: 9 2.650 1.345 0.425 0.177 0.750 0.500 O 0.963 Z: 9 4.147 1.405 0.501 0.336 0.750 0.375 CB 1.109 Z: 37 12.854 1.695 0.607 0.394 0.889 0.556 CB 0.990 37 residues pruned to eliminate duplicates Z: 8 11.093 1.688 0.596 0.649 1.000 0.714 CB 1.355 8 residues pruned to eliminate duplicates Z: 18 8.201 1.699 0.343 0.478 0.882 0.588 CB 1.011 18 residues pruned to eliminate duplicates Z: 8 6.165 1.712 0.875 0.587 0.714 0.429 CB 0.935 8 residues pruned to eliminate duplicates Z: 11 2.700 1.400 0.316 0.204 0.600 0.400 N 1.097 9 residues pruned to eliminate duplicates Z: 10 3.032 1.632 0.055 0.429 0.778 0.333 CB 0.813 7 residues pruned to eliminate duplicates Z: 14 6.838 1.664 0.565 0.333 0.692 0.462 CB 1.263 14 residues pruned to eliminate duplicates Z: 26 7.533 1.619 0.386 0.434 0.800 0.600 CB 0.899 26 residues pruned to eliminate duplicates Z: 7 4.225 1.460 0.088 0.433 1.000 0.500 CB 1.164 Z: 23 14.144 1.770 0.586 0.458 0.955 0.682 CB 1.175 23 residues pruned to eliminate duplicates Z: 10 3.602 1.491 0.596 0.215 0.556 0.222 N 1.270 Z: 12 12.381 1.669 0.825 0.545 0.909 0.727 CB 1.290 11 residues pruned to eliminate duplicates Z: 6 6.386 1.567 0.658 0.633 0.800 0.800 CB 1.213 6 residues pruned to eliminate duplicates Z: 6 3.672 1.510 0.887 0.416 0.800 0.400 CB 0.787 Z: 14 10.968 1.589 1.043 0.513 0.846 0.615 N 1.094 13 residues pruned to eliminate duplicates Z: 6 2.569 1.555 0.281 0.286 0.600 0.600 CA 1.223 6 residues pruned to eliminate duplicates Z: 12 5.266 1.494 0.306 0.385 0.909 0.545 CB 1.011 12 residues pruned to eliminate duplicates 8 1.735 1.074 0.149 0.310 0.857 0.429 N 0.765 ? Z: 12 2.423 1.465 0.212 0.216 0.727 0.364 CB 0.791 Z: 6 4.438 1.689 0.363 0.560 0.800 0.600 CB 1.016 Z: 6 3.015 1.249 0.745 0.440 0.800 0.400 N 0.822 Z: 8 10.404 1.779 0.569 0.627 0.857 0.714 CB 1.459 6 residues pruned to eliminate duplicates Z: 7 6.656 1.546 0.638 0.590 0.833 0.500 CB 1.182 7 residues pruned to eliminate duplicates Z: 6 6.213 1.606 0.401 0.756 1.000 0.800 CB 0.984 6 residues pruned to eliminate duplicates Z: 6 2.193 1.401 0.699 0.384 0.600 0.400 CB 0.776 Z: 15 9.060 1.656 0.592 0.476 0.929 0.500 CB 1.014 15 residues pruned to eliminate duplicates Z: 26 11.039 1.603 0.733 0.463 0.880 0.600 CB 0.938 17 residues pruned to eliminate duplicates Z: 11 5.705 1.561 0.480 0.619 0.900 0.800 CB 0.775 11 residues pruned to eliminate duplicates Z: 6 2.555 1.176 0.229 0.643 1.000 0.600 CB 0.692 Z: 19 11.577 1.746 0.828 0.491 0.889 0.500 CB 0.970 19 residues pruned to eliminate duplicates Z: 9 5.009 1.676 0.186 0.340 0.875 0.625 CB 1.212 7 residues pruned to eliminate duplicates Z: 9 4.889 1.462 0.361 0.505 0.875 0.625 N 0.987 Z: 8 6.221 1.646 0.669 0.274 0.857 0.571 N 1.291 8 residues pruned to eliminate duplicates Z: 8 3.164 1.465 0.518 0.332 0.714 0.429 N 0.905 Z: 6 2.255 1.369 0.017 0.388 0.800 0.800 CB 1.019 Z: 11 5.675 1.708 0.036 0.421 0.900 0.400 CB 1.223 11 residues pruned to eliminate duplicates Z: 14 13.433 1.762 0.782 0.533 0.923 0.538 CB 1.245 14 residues pruned to eliminate duplicates Z: 22 8.829 1.629 0.533 0.334 0.810 0.571 CB 1.143 22 residues pruned to eliminate duplicates 6 1.275 1.344 0.792 0.543 0.600 0.600 CB 0.378 ? Z: 8 7.757 1.698 0.355 0.572 1.000 0.714 CB 1.189 12 residues pruned to eliminate duplicates Z: 14 7.014 1.457 0.687 0.440 0.769 0.385 CB 1.096 8 residues pruned to eliminate duplicates Z: 27 12.804 1.724 0.693 0.377 0.885 0.615 CB 1.110 27 residues pruned to eliminate duplicates Z: 10 4.520 1.546 0.559 0.394 0.778 0.667 CA 0.899 10 residues pruned to eliminate duplicates Z: 9 5.163 1.596 0.216 0.346 0.875 0.625 CB 1.271 8 residues pruned to eliminate duplicates Z: 33 14.537 1.724 0.678 0.341 0.844 0.531 CB 1.252 33 residues pruned to eliminate duplicates Z: 7 2.730 1.394 0.266 0.266 0.833 0.333 CB 0.989 7 residues pruned to eliminate duplicates Z: 9 5.898 1.485 0.713 0.404 0.750 0.500 CB 1.209 Z: 9 4.293 1.531 0.332 0.246 0.875 0.500 CB 1.140 Z: 32 11.184 1.602 0.417 0.466 0.968 0.452 CB 0.947 30 residues pruned to eliminate duplicates Z: 19 5.865 1.577 0.373 0.345 0.889 0.611 CB 0.849 19 residues pruned to eliminate duplicates Z: 20 8.034 1.676 0.548 0.369 0.789 0.526 CB 1.035 20 residues pruned to eliminate duplicates Z: 6 3.837 1.366 0.080 0.653 1.000 0.800 CB 1.009 Z: 12 8.235 1.513 0.358 0.853 0.818 0.727 CB 1.092 12 residues pruned to eliminate duplicates Z: 24 7.812 1.536 0.526 0.464 0.826 0.696 CB 0.872 24 residues pruned to eliminate duplicates Z: 7 2.189 1.421 0.787 0.234 0.500 0.333 N 0.958 Z: 10 2.807 1.571 0.294 0.056 0.667 0.333 N 1.242 10 residues pruned to eliminate duplicates Z: 10 3.670 1.460 0.766 0.363 0.889 0.333 CB 0.618 Z: 13 7.116 1.825 0.390 0.555 0.833 0.500 CB 0.921 13 residues pruned to eliminate duplicates Z: 6 2.380 1.268 0.422 0.404 0.800 0.600 N 0.816 Z: 8 3.282 1.552 -0.008 0.415 1.000 0.714 CB 0.881 Z: 6 2.246 1.505 0.579 0.602 0.800 0.600 CB 0.479 Z: 15 7.167 1.553 0.345 0.557 0.857 0.500 CB 1.012 12 residues pruned to eliminate duplicates Z: 14 6.821 1.696 0.235 0.463 0.846 0.769 CB 1.109 23 residues pruned to eliminate duplicates Z: 8 6.334 1.529 0.481 0.569 1.000 0.571 CB 0.988 8 residues pruned to eliminate duplicates Z: 6 7.701 1.575 0.368 0.808 1.000 1.000 CB 1.222 9 residues pruned to eliminate duplicates Z: 6 6.038 1.613 0.379 0.628 1.000 0.600 CB 1.076 6 residues pruned to eliminate duplicates Z: 9 6.809 1.554 1.085 0.385 0.875 0.625 N 0.959 9 residues pruned to eliminate duplicates Z: 6 4.210 1.618 0.488 0.497 0.800 0.600 CB 0.980 5 residues pruned to eliminate duplicates Z: 30 12.908 1.693 0.607 0.366 0.931 0.690 CB 1.093 33 residues pruned to eliminate duplicates Z: 6 6.663 1.685 0.272 0.799 1.000 0.800 CB 1.071 9 residues pruned to eliminate duplicates Z: 7 4.721 1.487 0.031 0.822 1.000 0.833 CB 0.951 Z: 28 13.087 1.688 0.563 0.453 0.889 0.667 CB 1.127 27 residues pruned to eliminate duplicates Z: 6 4.675 1.409 0.889 0.434 0.800 0.600 CA 1.052 Z: 45 11.521 1.581 0.341 0.414 0.864 0.500 CB 1.038 37 residues pruned to eliminate duplicates Z: 13 9.302 1.685 0.602 0.597 0.917 0.750 CB 0.990 13 residues pruned to eliminate duplicates Z: 13 10.228 1.669 0.314 0.783 0.833 0.667 CB 1.259 13 residues pruned to eliminate duplicates Z: 14 11.400 1.498 0.668 0.806 0.846 0.308 N 1.145 14 residues pruned to eliminate duplicates Z: 10 3.870 1.466 0.252 0.393 0.667 0.444 CB 1.182 6 residues pruned to eliminate duplicates Z: 22 10.396 1.765 0.818 0.335 0.762 0.429 CB 1.112 22 residues pruned to eliminate duplicates Z: 6 7.639 1.500 0.562 0.834 1.000 1.000 CB 1.093 6 residues pruned to eliminate duplicates 6 1.023 1.240 0.451 0.543 0.800 0.400 CB 0.304 ? Z: 9 3.687 1.523 0.213 0.409 0.750 0.375 CB 1.035 Z: 24 15.672 1.765 0.775 0.409 0.913 0.522 CB 1.258 24 residues pruned to eliminate duplicates Z: 6 2.349 1.543 0.258 0.100 0.800 0.800 CB 1.128 Z: 24 14.710 1.688 0.606 0.513 1.000 0.565 CB 1.117 28 residues pruned to eliminate duplicates Z: 9 6.563 1.680 0.418 0.399 1.000 0.625 N 1.084 Z: 6 2.995 1.357 0.608 0.335 0.600 0.400 CA 1.226 Z: 49 19.627 1.746 0.810 0.377 0.896 0.562 CB 1.141 49 residues pruned to eliminate duplicates Z: 9 3.012 1.412 0.013 0.350 0.875 0.625 CA 1.002 Z: 7 5.997 1.609 0.172 0.629 1.000 0.667 CB 1.150 7 residues pruned to eliminate duplicates Z: 15 9.954 1.611 0.675 0.464 0.857 0.357 CB 1.194 10 residues pruned to eliminate duplicates Z: 9 7.900 1.592 0.604 0.498 0.875 0.625 CB 1.252 9 residues pruned to eliminate duplicates Z: 11 6.713 1.626 0.358 0.588 1.000 0.600 CB 0.884 11 residues pruned to eliminate duplicates Z: 6 5.564 1.351 0.392 0.749 1.000 0.600 O 1.060 6 residues pruned to eliminate duplicates Z: 7 2.352 1.406 0.856 0.435 0.667 0.333 CB 0.590 7 residues pruned to eliminate duplicates Z: 7 3.117 1.600 0.712 0.250 0.500 0.333 CA 1.239 7 residues pruned to eliminate duplicates Z: 8 4.100 1.431 0.278 0.374 1.000 0.714 CB 0.969 Z: 6 3.493 1.488 0.465 0.555 1.000 0.800 CB 0.679 Z: 17 9.178 1.545 0.728 0.530 0.875 0.688 CB 0.953 22 residues pruned to eliminate duplicates 7 1.923 1.347 0.137 0.256 0.667 0.500 O 1.017 ? Z: 10 7.539 1.347 1.025 0.514 0.889 0.556 CA 1.022 Z: 8 6.771 1.652 0.561 0.307 0.857 0.571 CB 1.435 8 residues pruned to eliminate duplicates Z: 8 5.956 1.622 0.077 0.561 1.000 0.857 CB 1.214 8 residues pruned to eliminate duplicates Z: 7 7.130 1.869 0.519 0.324 0.833 0.500 CB 1.492 7 residues pruned to eliminate duplicates Z: 9 4.034 1.562 0.414 0.335 0.750 0.375 CB 1.032 9 residues pruned to eliminate duplicates 7 1.284 1.473 0.393 0.243 0.500 0.500 CB 0.688 ? Z: 13 15.407 1.588 0.772 0.892 1.000 0.667 CB 1.135 13 residues pruned to eliminate duplicates Z: 7 3.137 1.351 0.592 0.363 0.667 0.333 C 1.036 Z: 9 8.209 1.636 0.280 0.893 1.000 1.000 CB 0.995 9 residues pruned to eliminate duplicates Z: 17 15.083 1.486 0.468 0.863 1.000 0.688 N 1.268 17 residues pruned to eliminate duplicates Z: 11 4.066 1.369 0.206 0.347 0.800 0.400 CB 1.149 Z: 8 5.621 1.490 0.448 0.670 0.714 0.286 CB 1.179 8 residues pruned to eliminate duplicates Z: 11 7.325 1.662 0.714 0.636 0.800 0.600 CB 0.895 11 residues pruned to eliminate duplicates Z: 6 5.115 1.564 0.528 0.455 0.800 0.800 N 1.253 6 residues pruned to eliminate duplicates Z: 7 5.836 1.452 0.619 0.738 0.833 0.833 CB 0.982 8 residues pruned to eliminate duplicates Z: 9 5.848 1.418 0.557 0.429 1.000 0.375 CB 1.008 9 residues pruned to eliminate duplicates Z: 29 11.972 1.783 0.410 0.417 0.821 0.536 CB 1.195 29 residues pruned to eliminate duplicates Z: 6 7.282 1.693 0.343 0.570 1.000 0.600 N 1.338 6 residues pruned to eliminate duplicates Z: 9 8.625 1.721 0.987 0.534 0.875 0.750 CB 0.985 9 residues pruned to eliminate duplicates Z: 13 12.649 1.495 0.661 0.877 1.000 0.583 CB 1.068 13 residues pruned to eliminate duplicates Z: 25 11.745 1.695 0.723 0.501 0.792 0.625 CB 1.036 25 residues pruned to eliminate duplicates Z: 9 6.487 1.712 0.690 0.615 0.750 0.500 CB 0.948 9 residues pruned to eliminate duplicates Z: 17 9.458 1.556 0.593 0.469 0.875 0.625 CB 1.125 17 residues pruned to eliminate duplicates Z: 21 13.747 1.733 0.687 0.491 0.850 0.700 CB 1.248 21 residues pruned to eliminate duplicates Z: 7 5.113 1.352 0.709 0.542 0.833 0.667 CB 1.040 Z: 29 7.593 1.612 0.533 0.439 0.714 0.571 CB 0.866 29 residues pruned to eliminate duplicates Z: 7 5.633 1.624 0.225 0.584 0.833 0.667 O 1.280 8 residues pruned to eliminate duplicates 1501 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 12 D: 6 E: 9 F: 51 G: 10 H: 18 I: 18 J: 16 K: 10 L: 97 M: 8 N: 14 O: 13 P: 11 Q: 6 R: 18 S: 70 T: 13 U: 14 V: 6 W: 29 X: 37 Y: 35 Z: 45 Z: 6 Z: 19 Z: 54 Z: 10 Z: 48 Z: 6 Z: 9 Z: 11 Z: 74 Z: 14 Z: 12 Z: 109 Z: 23 Z: 9 Z: 9 Z: 47 Z: 7 Z: 43 Z: 26 Z: 6 Z: 27 Z: 44 Z: 21 Z: 51 Z: 6 Z: 21 Z: 14 Z: 6 Z: 45 Z: 22 Z: 100 Z: 23 Residues blocked in groups of 2 to fit allocated memory (-u) CC for partial structure against native data = 33.48 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.412, Connect. = 0.637 for dens.mod. cycle 1 = 0.300, Contrast = 0.488, Connect. = 0.668 for dens.mod. cycle 2 = 0.300, Contrast = 0.581, Connect. = 0.701 for dens.mod. cycle 3 = 0.300, Contrast = 0.594, Connect. = 0.705 for dens.mod. cycle 4 = 0.300, Contrast = 0.605, Connect. = 0.708 for dens.mod. cycle 5 = 0.300, Contrast = 0.609, Connect. = 0.710 for dens.mod. cycle 6 = 0.300, Contrast = 0.613, Connect. = 0.712 for dens.mod. cycle 7 = 0.300, Contrast = 0.614, Connect. = 0.714 for dens.mod. cycle 8 = 0.300, Contrast = 0.615, Connect. = 0.716 for dens.mod. cycle 9 = 0.300, Contrast = 0.615, Connect. = 0.717 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 5575 peaks > 0.5 sigma used to seed fragment search Space for about 2474 unique residues taking solvent into account 1430 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 17.529 1.922 0.921 0.820 1.000 0.800 CA 1.609 B: 26 15.642 1.904 0.524 0.385 0.840 0.520 CB 1.451 7 1.760 1.487 0.752 0.083 0.500 0.167 CB 0.945 ? C: 9 4.930 1.594 0.261 0.413 0.750 0.500 N 1.266 D: 9 4.899 1.736 0.584 0.412 0.625 0.625 CB 1.105 E: 6 3.473 1.820 0.545 0.295 0.600 0.600 CB 1.158 F: 16 8.204 1.711 0.834 0.502 0.867 0.533 CB 0.777 G: 30 18.405 1.831 0.698 0.550 0.793 0.621 CB 1.320 27 residues pruned to eliminate duplicates H: 16 12.295 1.869 0.637 0.333 0.933 0.600 CB 1.334 I: 11 7.293 1.745 0.692 0.397 0.800 0.700 N 1.089 J: 8 8.974 1.686 0.747 0.522 0.857 0.571 CA 1.314 K: 22 13.875 1.732 0.745 0.431 0.905 0.476 CB 1.189 L: 8 4.581 1.674 0.597 0.360 0.714 0.714 CB 1.055 8 residues pruned to eliminate duplicates M: 15 8.756 1.735 0.594 0.377 0.929 0.500 CB 1.038 N: 44 17.577 1.763 0.569 0.443 0.907 0.512 CB 1.134 O: 7 8.167 1.668 0.800 0.829 1.000 0.833 CB 0.835 P: 15 12.762 1.630 0.432 0.829 1.000 0.786 CB 1.099 Q: 11 3.309 1.415 0.426 0.233 0.800 0.600 CB 0.885 R: 10 5.017 1.673 0.399 0.386 0.778 0.556 CB 1.037 S: 37 17.248 1.789 0.639 0.439 0.917 0.444 CB 1.139 T: 8 3.584 1.628 0.177 0.336 0.714 0.571 CB 1.183 U: 10 11.792 1.586 1.351 0.494 0.889 0.444 CB 1.193 V: 31 12.052 1.764 0.574 0.359 0.833 0.500 CB 1.108 W: 15 6.469 1.702 0.159 0.243 1.000 0.357 CB 1.180 X: 13 14.643 1.890 0.674 0.587 0.917 0.667 CB 1.341 Y: 7 8.213 1.756 0.658 0.684 1.000 0.667 CB 0.973 Z: 7 10.111 1.725 0.679 0.717 0.833 0.833 CB 1.406 Z: 7 3.045 1.485 0.169 0.250 0.833 0.333 CA 1.146 Z: 43 16.526 1.792 0.586 0.458 0.857 0.548 CB 1.093 43 residues pruned to eliminate duplicates Z: 18 10.574 1.841 0.608 0.322 0.824 0.647 CB 1.279 14 residues pruned to eliminate duplicates Z: 20 10.460 1.798 0.462 0.362 0.789 0.526 N 1.342 20 residues pruned to eliminate duplicates Z: 6 2.454 1.457 0.376 0.426 0.600 0.600 CB 0.986 Z: 15 8.536 1.707 0.740 0.454 0.786 0.643 CB 1.025 Z: 12 6.711 1.580 0.459 0.459 0.818 0.545 CB 1.119 Z: 32 15.884 1.782 0.587 0.376 0.935 0.516 CB 1.231 31 residues pruned to eliminate duplicates Z: 18 14.051 1.771 0.810 0.542 0.882 0.706 CB 1.157 Z: 9 4.374 1.700 0.252 0.448 0.750 0.500 CB 1.021 Z: 11 6.560 1.657 0.410 0.492 0.800 0.500 CB 1.119 11 residues pruned to eliminate duplicates Z: 15 11.542 1.779 0.405 0.587 0.929 0.714 CB 1.222 Z: 6 5.005 1.627 0.312 0.416 1.000 0.800 CB 1.144 Z: 10 9.523 1.675 0.827 0.616 0.778 0.444 CB 1.195 Z: 7 6.863 1.652 0.497 0.675 0.833 0.500 CB 1.158 Z: 18 12.336 1.692 0.569 0.505 0.941 0.529 CB 1.192 Z: 7 2.853 1.710 0.015 0.383 1.000 0.500 CB 0.759 Z: 12 6.997 1.633 0.613 0.392 0.909 0.455 CB 0.988 9 residues pruned to eliminate duplicates Z: 8 4.696 1.583 0.731 0.488 0.714 0.714 CB 0.917 4 residues pruned to eliminate duplicates Z: 19 12.846 1.712 0.778 0.515 0.889 0.722 CB 1.102 11 residues pruned to eliminate duplicates Z: 8 9.127 1.803 0.597 0.436 1.000 0.429 N 1.280 8 residues pruned to eliminate duplicates Z: 8 7.958 1.836 0.297 0.368 1.000 0.429 N 1.456 Z: 13 7.387 1.506 0.612 0.518 0.917 0.583 CB 0.941 Z: 9 7.809 1.691 0.604 0.583 0.875 0.375 CB 1.074 9 residues pruned to eliminate duplicates Z: 17 8.732 1.701 0.628 0.444 0.812 0.438 CB 1.028 Z: 6 2.501 1.533 0.505 0.481 0.800 0.600 CB 0.618 Z: 12 13.970 1.930 0.849 0.622 1.000 0.636 CB 1.052 Z: 29 15.823 1.827 0.588 0.400 0.893 0.500 CB 1.283 32 residues pruned to eliminate duplicates Z: 11 8.300 1.756 0.436 0.383 0.900 0.400 CB 1.309 Z: 14 11.461 1.869 0.731 0.596 0.923 0.538 CB 0.971 14 residues pruned to eliminate duplicates Z: 9 6.403 1.701 0.297 0.453 0.750 0.500 CB 1.436 Z: 10 19.311 1.820 0.795 0.874 1.000 1.000 CB 1.434 Z: 13 5.829 1.740 0.203 0.487 0.833 0.750 CB 0.977 Z: 9 4.401 1.673 0.186 0.507 0.875 0.625 CB 0.890 Z: 10 4.136 1.600 0.639 0.412 0.667 0.556 N 0.865 5 residues pruned to eliminate duplicates Z: 10 5.436 1.722 0.591 0.286 0.889 0.444 CB 0.946 9 residues pruned to eliminate duplicates Z: 13 9.168 1.483 0.497 0.564 1.000 0.500 CB 1.120 Z: 14 10.667 1.635 0.299 0.762 0.846 0.692 O 1.304 Z: 20 9.686 1.763 0.416 0.339 0.895 0.632 CB 1.185 Z: 12 8.875 1.644 0.536 0.497 0.909 0.545 CB 1.169 Z: 12 7.950 1.674 0.485 0.556 0.818 0.364 CB 1.117 12 residues pruned to eliminate duplicates Z: 8 4.162 1.700 0.250 0.518 0.714 0.571 N 1.018 Z: 33 14.853 1.707 0.630 0.392 0.906 0.562 CB 1.168 Z: 11 9.747 1.557 0.702 0.531 1.000 0.600 CB 1.128 Z: 43 13.327 1.744 0.449 0.510 0.881 0.643 CB 0.915 20 residues pruned to eliminate duplicates Z: 11 7.949 1.852 0.328 0.485 0.900 0.600 CB 1.153 9 residues pruned to eliminate duplicates Z: 12 8.846 1.722 0.863 0.476 0.818 0.364 CB 1.041 12 residues pruned to eliminate duplicates Z: 8 5.871 1.576 0.927 0.450 0.714 0.429 CB 1.077 Z: 14 10.399 1.585 0.448 0.824 0.846 0.615 CB 1.122 14 residues pruned to eliminate duplicates Z: 30 20.969 1.835 0.829 0.499 1.000 0.759 CB 1.161 33 residues pruned to eliminate duplicates Z: 12 10.370 1.593 0.562 0.860 0.909 0.818 CB 1.016 Z: 7 11.252 1.715 0.573 0.663 1.000 0.833 CB 1.465 Z: 18 10.730 1.727 0.731 0.473 0.824 0.706 CB 1.086 Z: 11 8.738 1.621 0.553 0.582 0.900 0.700 CB 1.128 Z: 15 8.878 1.756 0.440 0.457 0.929 0.500 CB 1.056 15 residues pruned to eliminate duplicates Z: 14 5.809 1.681 0.119 0.286 0.923 0.538 CB 1.181 14 residues pruned to eliminate duplicates Z: 39 15.748 1.751 0.571 0.396 0.974 0.474 CB 1.064 8 residues pruned to eliminate duplicates Z: 17 9.180 1.706 0.522 0.390 0.875 0.562 CB 1.136 8 residues pruned to eliminate duplicates Z: 7 4.984 1.595 0.244 0.386 1.000 0.667 CB 1.157 Z: 6 3.118 1.246 0.419 0.288 1.000 0.600 C 1.002 Z: 13 11.155 1.657 0.634 0.537 0.833 0.667 N 1.377 9 residues pruned to eliminate duplicates Z: 7 2.155 1.574 0.558 0.198 0.500 0.333 N 1.029 Z: 12 9.418 1.651 0.871 0.497 0.818 0.545 CB 1.127 12 residues pruned to eliminate duplicates Z: 9 4.155 1.618 0.359 0.495 0.625 0.625 CB 1.074 7 residues pruned to eliminate duplicates Z: 8 6.160 1.793 0.575 0.400 0.857 0.571 N 1.070 8 residues pruned to eliminate duplicates Z: 7 11.380 1.930 0.363 0.684 1.000 0.667 CB 1.492 11 residues pruned to eliminate duplicates Z: 9 4.617 1.581 0.180 0.456 0.875 0.625 CB 1.047 Z: 11 3.801 1.420 0.322 0.233 0.800 0.500 O 1.093 Z: 11 6.569 1.838 0.563 0.503 0.800 0.600 CB 0.901 Z: 14 9.609 1.699 0.620 0.401 0.923 0.538 CB 1.164 Z: 13 8.615 1.684 0.527 0.326 0.833 0.583 N 1.405 14 residues pruned to eliminate duplicates Z: 17 11.830 1.916 0.792 0.403 0.875 0.375 CB 1.090 17 residues pruned to eliminate duplicates Z: 7 8.161 1.706 0.563 0.729 1.000 1.000 CB 1.016 7 residues pruned to eliminate duplicates Z: 25 12.881 1.868 0.500 0.368 0.792 0.542 CB 1.366 26 residues pruned to eliminate duplicates Z: 26 11.288 1.729 0.673 0.418 0.840 0.520 CB 1.012 18 residues pruned to eliminate duplicates Z: 6 4.676 1.671 0.248 0.763 1.000 0.800 CB 0.794 Z: 13 6.847 1.593 0.652 0.444 0.917 0.250 CB 0.868 Z: 16 7.939 1.635 0.805 0.341 0.733 0.400 N 1.127 13 residues pruned to eliminate duplicates Z: 25 15.794 1.813 0.620 0.448 0.958 0.667 CB 1.208 25 residues pruned to eliminate duplicates Z: 20 10.257 1.689 0.592 0.478 0.842 0.684 CB 1.062 20 residues pruned to eliminate duplicates Z: 13 13.067 1.676 0.731 0.634 0.917 0.667 CB 1.251 7 residues pruned to eliminate duplicates Z: 11 16.441 1.717 0.630 0.879 1.000 0.900 CB 1.347 11 residues pruned to eliminate duplicates Z: 8 3.585 1.767 0.058 0.299 0.857 0.571 CB 1.058 Z: 29 20.602 1.807 0.724 0.511 0.964 0.679 CB 1.282 22 residues pruned to eliminate duplicates Z: 7 3.494 1.586 0.257 0.410 0.667 0.500 CB 1.180 Z: 13 12.563 1.823 0.672 0.503 1.000 0.833 CB 1.186 13 residues pruned to eliminate duplicates Z: 11 6.276 1.517 0.421 0.397 0.900 0.400 N 1.140 11 residues pruned to eliminate duplicates Z: 57 20.110 1.792 0.693 0.432 0.839 0.589 CB 1.132 66 residues pruned to eliminate duplicates Z: 7 2.656 1.209 0.538 0.551 0.833 0.667 N 0.665 Z: 7 4.624 1.696 0.181 0.324 0.833 0.333 O 1.372 7 residues pruned to eliminate duplicates Z: 9 6.508 1.697 0.562 0.538 1.000 0.500 CB 0.835 Z: 9 7.882 1.751 0.461 0.453 0.875 0.250 CB 1.306 Z: 24 8.817 1.743 0.334 0.445 0.913 0.565 CB 0.916 9 residues pruned to eliminate duplicates Z: 6 4.100 1.498 0.650 0.283 0.800 0.400 CB 1.184 Z: 16 9.493 1.695 0.711 0.539 0.800 0.400 CB 1.016 Z: 19 5.877 1.628 0.256 0.331 0.722 0.389 CB 1.128 20 residues pruned to eliminate duplicates Z: 8 4.185 1.423 0.372 0.411 0.857 0.714 CB 1.038 Z: 7 2.958 1.562 0.048 0.339 0.833 0.500 CB 1.055 7 residues pruned to eliminate duplicates Z: 7 5.947 1.711 0.274 0.765 1.000 0.667 CB 0.881 Z: 6 6.402 1.583 1.205 0.650 0.800 0.800 CB 0.891 Z: 6 3.129 1.611 0.061 0.676 0.800 0.600 CB 0.870 Z: 12 5.503 1.600 0.506 0.434 0.818 0.545 CB 0.902 8 residues pruned to eliminate duplicates Z: 10 10.419 1.739 0.728 0.700 1.000 0.667 CB 0.963 10 residues pruned to eliminate duplicates Z: 7 7.419 1.679 0.929 0.373 0.833 0.500 CB 1.286 Z: 25 10.972 1.701 0.518 0.468 0.833 0.542 CB 1.074 9 residues pruned to eliminate duplicates Z: 7 6.000 1.670 0.346 0.512 0.833 0.500 N 1.292 Z: 13 8.940 1.859 0.519 0.358 0.833 0.667 CB 1.278 13 residues pruned to eliminate duplicates Z: 6 4.134 1.705 0.535 0.406 0.800 0.600 CB 0.974 7 residues pruned to eliminate duplicates Z: 14 15.315 1.913 0.728 0.494 0.923 0.615 CB 1.400 14 residues pruned to eliminate duplicates Z: 12 14.706 1.742 0.463 0.918 1.000 1.000 CB 1.227 10 residues pruned to eliminate duplicates Z: 24 17.789 1.829 0.779 0.520 0.957 0.652 CB 1.169 24 residues pruned to eliminate duplicates Z: 8 8.695 1.892 0.637 0.416 1.000 0.571 CB 1.159 Z: 6 4.006 1.811 0.614 0.570 0.600 0.600 CB 0.954 5 residues pruned to eliminate duplicates Z: 6 9.205 1.720 0.380 0.840 1.000 1.000 N 1.294 9 residues pruned to eliminate duplicates Z: 13 8.545 1.880 0.457 0.504 0.667 0.500 CB 1.345 Z: 13 9.085 1.663 0.905 0.476 0.833 0.583 CB 1.018 13 residues pruned to eliminate duplicates Z: 10 9.597 1.778 0.789 0.509 0.778 0.556 CB 1.281 10 residues pruned to eliminate duplicates Z: 9 3.282 1.589 -0.110 0.294 0.875 0.375 CB 1.180 Z: 6 3.063 1.498 0.685 0.359 0.800 0.400 CB 0.790 Z: 7 5.802 1.509 0.636 0.538 0.833 0.500 O 1.109 Z: 12 11.085 1.607 0.689 0.661 1.000 0.545 CB 1.060 Z: 6 2.052 1.324 0.258 0.631 1.000 0.800 CB 0.487 Z: 13 9.914 1.792 0.519 0.573 0.833 0.667 CB 1.176 13 residues pruned to eliminate duplicates Z: 9 4.726 1.470 0.347 0.385 0.875 0.375 CB 1.090 Z: 10 5.232 1.584 0.392 0.316 0.889 0.556 CB 1.092 17 residues pruned to eliminate duplicates Z: 21 8.905 1.701 0.525 0.492 0.700 0.500 CB 1.106 21 residues pruned to eliminate duplicates Z: 21 12.369 1.797 0.632 0.466 0.900 0.300 CB 1.084 17 residues pruned to eliminate duplicates Z: 9 6.350 1.566 0.353 0.544 0.750 0.250 O 1.353 Z: 11 5.140 1.742 0.398 0.236 0.800 0.500 CB 1.134 11 residues pruned to eliminate duplicates 6 1.299 1.518 0.691 0.298 0.600 0.600 CB 0.473 ? Z: 9 8.426 1.734 0.496 0.550 0.875 0.875 CB 1.249 9 residues pruned to eliminate duplicates 9 1.989 1.376 0.391 0.187 0.625 0.250 N 0.856 ? Z: 13 6.031 1.653 0.290 0.284 0.917 0.583 CB 1.135 13 residues pruned to eliminate duplicates Z: 40 18.351 1.826 0.634 0.383 0.897 0.538 CB 1.243 16 residues pruned to eliminate duplicates Z: 6 4.301 1.698 0.654 0.588 0.800 0.400 CB 0.787 6 residues pruned to eliminate duplicates Z: 26 10.927 1.658 0.523 0.454 0.840 0.440 CB 1.081 26 residues pruned to eliminate duplicates Z: 15 11.779 1.788 0.875 0.551 0.786 0.500 CB 1.137 15 residues pruned to eliminate duplicates Z: 13 14.580 1.661 0.679 0.813 0.917 0.833 N 1.254 12 residues pruned to eliminate duplicates Z: 13 7.304 1.646 0.601 0.255 0.917 0.583 CB 1.156 13 residues pruned to eliminate duplicates Z: 16 8.565 1.618 0.605 0.376 0.800 0.333 CB 1.215 13 residues pruned to eliminate duplicates Z: 6 5.361 1.480 0.374 0.843 1.000 0.800 CB 0.878 Z: 6 9.295 1.620 0.670 0.652 1.000 0.800 O 1.334 Z: 12 10.894 1.816 0.758 0.531 0.818 0.636 CB 1.220 12 residues pruned to eliminate duplicates Z: 8 5.658 1.587 0.590 0.618 0.857 0.714 CB 0.884 Z: 16 7.376 1.474 0.557 0.496 0.933 0.600 CB 0.893 Z: 6 2.825 1.471 0.762 0.280 0.600 0.600 CB 1.041 Z: 10 6.490 1.627 0.097 0.618 0.889 0.556 CB 1.220 10 residues pruned to eliminate duplicates Z: 24 15.282 1.817 0.738 0.426 0.870 0.609 CB 1.254 20 residues pruned to eliminate duplicates Z: 38 13.181 1.786 0.463 0.394 0.865 0.622 CB 1.073 38 residues pruned to eliminate duplicates Z: 8 5.117 1.511 0.499 0.537 0.714 0.429 CB 1.153 Z: 19 5.363 1.544 0.222 0.282 0.722 0.444 CB 1.186 19 residues pruned to eliminate duplicates Z: 10 5.171 1.704 0.436 0.353 0.889 0.444 CB 0.929 8 residues pruned to eliminate duplicates Z: 16 10.003 1.613 0.755 0.485 0.867 0.800 CB 1.069 15 residues pruned to eliminate duplicates 6 1.933 1.190 0.158 0.474 0.800 0.600 O 0.805 ? Z: 7 4.207 1.615 0.539 0.601 1.000 0.833 CB 0.628 Z: 6 5.103 1.507 0.691 0.574 0.800 0.600 N 1.042 Z: 21 12.553 1.806 0.550 0.478 0.900 0.600 CB 1.139 20 residues pruned to eliminate duplicates Z: 11 9.664 1.718 0.608 0.555 0.800 0.400 N 1.310 10 residues pruned to eliminate duplicates Z: 8 4.348 1.723 0.677 0.709 1.000 0.571 CB 0.470 Z: 12 6.659 1.497 0.732 0.393 0.727 0.273 CB 1.193 Z: 18 8.709 1.739 0.753 0.330 0.824 0.647 CB 1.013 14 residues pruned to eliminate duplicates Z: 8 6.637 1.571 0.921 0.570 0.714 0.571 N 1.087 8 residues pruned to eliminate duplicates Z: 9 8.156 1.667 0.877 0.625 0.875 0.750 CB 0.936 Z: 11 6.494 1.526 0.615 0.467 0.800 0.700 CB 1.077 Z: 13 12.738 1.631 0.394 0.822 1.000 0.750 CB 1.223 13 residues pruned to eliminate duplicates 6 0.949 1.304 0.296 0.354 0.600 0.400 N 0.490 ? Z: 9 5.316 1.450 0.854 0.510 0.750 0.625 N 0.923 9 residues pruned to eliminate duplicates Z: 8 6.021 1.565 0.415 0.434 0.857 0.857 CB 1.284 8 residues pruned to eliminate duplicates Z: 12 13.410 1.738 0.439 0.844 0.909 0.636 CB 1.323 12 residues pruned to eliminate duplicates Z: 6 6.958 1.757 0.957 0.734 1.000 0.800 CB 0.733 Z: 9 6.001 1.816 0.382 0.683 0.875 0.375 CB 0.817 9 residues pruned to eliminate duplicates Z: 6 2.453 1.677 -0.147 0.384 0.800 0.400 CB 1.084 Z: 7 4.479 1.419 0.608 0.477 0.833 0.500 CB 0.985 Z: 7 2.992 1.519 0.570 0.278 0.667 0.667 CB 0.987 6 residues pruned to eliminate duplicates Z: 8 4.737 1.512 0.930 0.335 0.714 0.571 CB 1.029 Z: 11 6.854 1.554 0.683 0.470 0.800 0.600 CB 1.068 Z: 31 16.375 1.757 0.624 0.491 0.867 0.500 CB 1.220 31 residues pruned to eliminate duplicates 6 1.986 1.458 0.563 0.293 0.600 0.400 CB 0.819 ? Z: 39 14.801 1.723 0.634 0.307 0.868 0.474 CB 1.217 28 residues pruned to eliminate duplicates Z: 20 13.007 1.743 0.471 0.490 0.895 0.579 CB 1.314 20 residues pruned to eliminate duplicates Z: 23 16.168 1.805 0.737 0.392 0.955 0.682 CB 1.291 23 residues pruned to eliminate duplicates Z: 14 7.358 1.584 0.780 0.421 0.846 0.692 CB 0.929 11 residues pruned to eliminate duplicates Z: 16 9.406 1.637 0.482 0.466 0.800 0.600 N 1.295 16 residues pruned to eliminate duplicates Z: 19 7.416 1.641 0.482 0.472 0.833 0.667 CB 0.888 18 residues pruned to eliminate duplicates Z: 14 7.610 1.616 0.405 0.544 0.923 0.923 CB 0.964 Z: 21 14.007 1.673 0.750 0.518 0.900 0.550 CB 1.168 21 residues pruned to eliminate duplicates Z: 10 4.597 1.552 0.212 0.427 0.778 0.444 CB 1.130 10 residues pruned to eliminate duplicates Z: 10 16.392 1.783 0.438 0.908 1.000 1.000 CB 1.513 10 residues pruned to eliminate duplicates Z: 14 7.940 1.488 0.159 0.790 0.923 0.769 O 1.073 13 residues pruned to eliminate duplicates Z: 6 4.422 1.590 0.222 0.413 1.000 0.400 CB 1.115 Z: 8 6.266 1.680 0.515 0.852 1.000 0.857 CB 0.688 Z: 10 5.042 1.631 0.395 0.307 0.778 0.444 CB 1.176 Z: 13 4.946 1.785 0.276 0.271 0.833 0.500 CB 0.976 13 residues pruned to eliminate duplicates Z: 11 9.246 1.701 0.519 0.523 0.900 0.700 CB 1.229 12 residues pruned to eliminate duplicates Z: 18 12.050 1.678 0.707 0.508 0.882 0.765 CB 1.146 18 residues pruned to eliminate duplicates Z: 10 10.082 1.671 0.995 0.519 0.889 0.556 CB 1.114 10 residues pruned to eliminate duplicates Z: 7 2.563 1.430 0.723 0.426 0.667 0.500 CB 0.688 Z: 10 7.547 1.730 0.428 0.304 0.889 0.556 CA 1.426 Z: 7 4.158 1.790 0.110 0.541 0.833 0.500 CB 0.984 Z: 9 7.244 1.673 0.543 0.451 1.000 0.750 CB 1.043 9 residues pruned to eliminate duplicates 6 1.495 1.445 0.037 0.234 0.800 0.600 CB 0.760 ? Z: 17 7.208 1.557 0.425 0.274 0.938 0.500 CB 1.119 Z: 15 5.909 1.628 0.371 0.323 0.786 0.500 CB 1.094 Z: 16 7.021 1.735 0.460 0.354 0.867 0.467 CB 0.967 7 residues pruned to eliminate duplicates Z: 7 5.997 1.740 0.243 0.553 0.833 0.667 N 1.291 8 residues pruned to eliminate duplicates Z: 21 9.371 1.552 0.733 0.345 0.900 0.600 CB 1.024 26 residues pruned to eliminate duplicates Z: 6 7.621 1.618 1.171 0.458 1.000 0.800 CB 1.012 6 residues pruned to eliminate duplicates Z: 6 3.866 1.478 0.510 0.298 0.800 0.600 CB 1.213 6 residues pruned to eliminate duplicates Z: 15 4.944 1.491 0.419 0.321 0.714 0.286 CB 1.065 Z: 13 6.531 1.624 0.308 0.581 0.917 0.667 CB 0.896 Z: 23 8.853 1.517 0.516 0.381 0.909 0.409 CB 1.025 23 residues pruned to eliminate duplicates Z: 8 6.682 1.602 0.674 0.614 0.857 0.571 CB 0.986 Z: 10 7.462 1.805 0.392 0.353 0.889 0.556 CB 1.305 10 residues pruned to eliminate duplicates Z: 6 4.496 1.312 0.802 0.511 0.800 0.600 N 1.052 Z: 7 3.742 1.407 0.690 0.248 0.833 0.667 CB 1.032 Z: 6 4.103 1.849 0.161 0.471 0.600 0.600 CB 1.467 6 residues pruned to eliminate duplicates Z: 21 14.242 1.754 0.682 0.435 0.950 0.650 CB 1.215 21 residues pruned to eliminate duplicates Z: 15 10.737 1.513 0.443 0.882 1.000 0.857 CB 0.951 Z: 6 3.395 1.510 0.224 0.462 0.800 0.600 N 1.067 Z: 18 11.049 1.780 0.634 0.484 0.824 0.647 CB 1.137 16 residues pruned to eliminate duplicates Z: 8 8.586 1.651 0.899 0.524 0.857 0.571 N 1.180 8 residues pruned to eliminate duplicates Z: 6 10.416 1.658 0.570 0.809 1.000 1.000 O 1.367 Z: 10 14.484 1.706 0.854 0.696 1.000 0.778 CB 1.276 10 residues pruned to eliminate duplicates Z: 12 8.999 1.727 0.520 0.471 0.818 0.545 CB 1.301 12 residues pruned to eliminate duplicates Z: 12 3.670 1.451 0.266 0.299 0.636 0.545 CB 1.185 3 residues pruned to eliminate duplicates Z: 8 3.341 1.470 0.682 0.488 1.000 0.571 CB 0.517 Z: 9 3.926 1.562 0.395 0.366 0.750 0.750 CB 0.981 8 residues pruned to eliminate duplicates Z: 17 9.613 1.823 0.712 0.347 0.875 0.500 CB 1.038 17 residues pruned to eliminate duplicates Z: 7 9.012 1.765 0.444 0.541 1.000 0.833 N 1.386 7 residues pruned to eliminate duplicates Z: 16 5.427 1.485 0.442 0.322 0.800 0.533 CB 0.996 20 residues pruned to eliminate duplicates Z: 11 4.331 1.511 0.329 0.541 0.900 0.700 CB 0.728 Z: 17 13.840 1.592 0.880 0.500 1.000 0.812 N 1.156 11 residues pruned to eliminate duplicates Z: 8 2.868 1.682 0.470 0.401 0.571 0.571 CB 0.852 Z: 16 14.013 1.787 0.968 0.422 0.867 0.533 CB 1.287 16 residues pruned to eliminate duplicates Z: 6 6.526 1.667 0.151 0.837 1.000 0.800 CB 1.137 Z: 7 3.242 1.680 0.527 0.527 0.667 0.667 CB 0.753 Z: 7 4.072 1.463 0.434 0.418 0.833 0.500 CB 1.036 Z: 10 15.919 1.743 0.650 0.864 1.000 0.778 N 1.352 13 residues pruned to eliminate duplicates Z: 19 9.292 1.622 0.483 0.418 0.889 0.556 CB 1.115 19 residues pruned to eliminate duplicates Z: 29 18.576 1.789 0.648 0.486 0.964 0.714 CB 1.253 29 residues pruned to eliminate duplicates Z: 10 6.839 1.640 0.733 0.302 0.778 0.667 N 1.285 10 residues pruned to eliminate duplicates Z: 16 9.391 1.669 0.537 0.547 0.867 0.600 CB 1.041 16 residues pruned to eliminate duplicates Z: 12 8.572 1.861 0.565 0.476 0.818 0.455 CB 1.112 11 residues pruned to eliminate duplicates Z: 34 17.430 1.799 0.587 0.468 0.909 0.576 CB 1.208 34 residues pruned to eliminate duplicates Z: 9 6.300 1.648 0.126 0.368 1.000 0.625 CB 1.382 Z: 12 9.799 1.674 0.496 0.801 0.909 0.909 CB 0.998 12 residues pruned to eliminate duplicates Z: 17 9.908 1.749 0.588 0.425 0.875 0.625 CB 1.102 17 residues pruned to eliminate duplicates Z: 6 6.124 1.480 0.988 0.489 1.000 0.600 CB 0.941 Z: 25 10.878 1.790 0.541 0.491 0.875 0.500 CB 0.928 29 residues pruned to eliminate duplicates Z: 10 6.260 1.769 0.374 0.326 0.778 0.444 CB 1.336 10 residues pruned to eliminate duplicates Z: 9 6.268 1.561 0.577 0.392 0.875 0.375 N 1.153 6 residues pruned to eliminate duplicates Z: 6 3.191 1.702 0.491 0.734 1.000 0.600 CB 0.456 Z: 10 8.052 1.669 0.576 0.558 0.889 0.556 CB 1.085 10 residues pruned to eliminate duplicates Z: 17 11.754 1.826 0.494 0.476 0.875 0.562 CB 1.261 17 residues pruned to eliminate duplicates Z: 8 4.767 1.747 0.417 0.471 0.714 0.429 CB 1.049 8 residues pruned to eliminate duplicates Z: 6 2.723 1.427 0.514 0.421 0.800 0.600 CB 0.765 Z: 15 5.702 1.536 0.509 0.323 0.786 0.357 CB 1.017 Z: 22 9.282 1.810 0.284 0.292 0.857 0.524 CB 1.284 23 residues pruned to eliminate duplicates Z: 17 12.939 1.881 0.593 0.595 0.875 0.625 CB 1.126 17 residues pruned to eliminate duplicates Z: 9 9.264 1.741 0.858 0.655 0.875 0.625 CB 1.002 9 residues pruned to eliminate duplicates Z: 7 4.278 1.648 0.389 0.345 0.667 0.667 CB 1.354 7 residues pruned to eliminate duplicates Z: 16 8.128 1.571 0.363 0.450 0.867 0.733 CB 1.190 11 residues pruned to eliminate duplicates Z: 12 14.075 1.693 0.340 0.871 1.000 1.000 N 1.364 12 residues pruned to eliminate duplicates Z: 6 2.953 1.558 0.481 0.347 0.800 0.600 CB 0.844 Z: 21 8.773 1.522 0.556 0.468 0.850 0.600 CB 1.006 16 residues pruned to eliminate duplicates Z: 20 12.564 1.806 0.352 0.622 0.895 0.737 CB 1.176 17 residues pruned to eliminate duplicates Z: 11 14.927 1.689 0.428 0.871 1.000 0.900 N 1.427 11 residues pruned to eliminate duplicates Z: 9 4.999 1.633 0.236 0.464 0.875 0.625 CB 1.038 9 residues pruned to eliminate duplicates Z: 8 7.552 1.622 0.871 0.503 0.857 0.571 CB 1.094 8 residues pruned to eliminate duplicates Z: 6 4.862 1.447 0.698 0.455 1.000 1.000 N 0.927 Z: 8 5.337 1.561 0.941 0.489 0.714 0.714 CB 0.943 8 residues pruned to eliminate duplicates Z: 14 12.610 1.768 0.801 0.501 0.923 0.692 CB 1.189 14 residues pruned to eliminate duplicates Z: 7 3.630 1.273 1.264 0.489 0.667 0.500 N 0.780 7 residues pruned to eliminate duplicates 10 1.897 1.467 0.262 0.211 0.556 0.222 N 0.865 ? Z: 9 5.166 1.736 0.050 0.592 0.875 0.375 CB 1.048 Z: 8 3.553 1.535 0.536 0.202 0.857 0.714 N 0.946 8 residues pruned to eliminate duplicates Z: 40 10.202 1.699 0.346 0.332 0.846 0.513 CB 1.015 32 residues pruned to eliminate duplicates Z: 21 11.268 1.702 0.466 0.514 0.950 0.750 CB 1.048 21 residues pruned to eliminate duplicates Z: 15 7.102 1.572 0.455 0.317 0.786 0.429 N 1.293 15 residues pruned to eliminate duplicates Z: 10 4.131 1.557 0.306 0.342 0.667 0.556 N 1.207 6 residues pruned to eliminate duplicates Z: 7 6.015 1.660 0.668 0.459 0.667 0.667 CB 1.387 7 residues pruned to eliminate duplicates Z: 12 7.603 1.593 0.259 0.887 1.000 0.909 CB 0.824 Z: 35 17.392 1.759 0.796 0.378 0.912 0.618 CB 1.179 33 residues pruned to eliminate duplicates Z: 10 11.221 1.714 0.473 0.581 1.000 0.556 CB 1.370 10 residues pruned to eliminate duplicates Z: 10 4.958 1.419 0.272 0.413 0.889 0.778 N 1.128 10 residues pruned to eliminate duplicates Z: 17 4.922 1.467 0.349 0.511 0.875 0.562 CB 0.703 13 residues pruned to eliminate duplicates Z: 14 10.220 1.627 0.655 0.464 0.923 0.692 CB 1.183 9 residues pruned to eliminate duplicates Z: 13 3.691 1.610 0.119 0.276 0.667 0.417 CB 1.144 10 residues pruned to eliminate duplicates Z: 30 15.869 1.848 0.540 0.346 0.931 0.621 CB 1.314 30 residues pruned to eliminate duplicates Z: 7 2.728 1.573 0.542 0.448 0.667 0.500 CB 0.726 Z: 12 7.627 1.816 0.336 0.657 0.818 0.545 CB 1.001 12 residues pruned to eliminate duplicates Z: 12 10.236 1.658 -0.025 0.865 1.000 0.727 CB 1.398 12 residues pruned to eliminate duplicates Z: 6 2.846 1.594 0.045 0.442 0.800 0.800 N 1.014 Z: 6 6.097 1.736 0.897 0.524 0.800 0.600 CB 1.011 6 residues pruned to eliminate duplicates Z: 6 4.744 1.593 0.408 0.537 0.800 0.600 CB 1.141 6 residues pruned to eliminate duplicates Z: 6 2.895 1.719 0.288 0.432 0.600 0.400 CB 1.046 6 residues pruned to eliminate duplicates Z: 15 10.985 1.489 0.393 0.857 1.000 0.786 CB 1.043 15 residues pruned to eliminate duplicates Z: 7 3.002 1.243 0.228 0.441 0.833 0.500 CB 1.024 Z: 10 5.836 1.654 0.654 0.267 0.778 0.333 CB 1.192 8 residues pruned to eliminate duplicates Z: 7 2.825 1.360 0.230 0.302 0.833 0.500 CB 1.031 Z: 14 12.722 1.571 0.623 0.766 0.923 0.615 CB 1.185 12 residues pruned to eliminate duplicates Z: 21 5.964 1.571 0.302 0.393 0.850 0.550 CB 0.859 13 residues pruned to eliminate duplicates Z: 11 3.094 1.516 0.278 0.282 0.700 0.500 CB 0.923 11 residues pruned to eliminate duplicates Z: 11 3.808 1.482 0.749 0.277 0.700 0.500 CB 0.854 Z: 11 10.117 1.739 0.235 0.871 0.900 0.900 CB 1.207 11 residues pruned to eliminate duplicates Z: 14 7.175 1.637 0.509 0.358 0.923 0.692 CB 1.017 14 residues pruned to eliminate duplicates Z: 6 3.930 1.427 0.675 0.471 0.800 0.400 CB 0.947 Z: 13 4.138 1.639 0.287 0.199 0.750 0.167 CB 1.081 Z: 7 9.586 1.721 0.488 0.635 1.000 0.833 N 1.347 Z: 6 3.240 1.371 0.600 0.378 0.800 0.400 N 0.940 Z: 20 14.250 1.864 0.739 0.523 0.895 0.474 CB 1.102 22 residues pruned to eliminate duplicates Z: 7 4.389 1.384 0.273 0.634 1.000 0.500 CB 0.897 Z: 8 2.660 1.385 0.215 0.454 0.714 0.286 CB 0.877 Z: 16 5.932 1.667 0.112 0.388 0.933 0.400 CB 0.996 16 residues pruned to eliminate duplicates Z: 6 5.232 1.492 0.481 0.693 1.000 0.800 N 0.887 Z: 10 6.059 1.656 0.441 0.527 0.889 0.556 CB 0.926 9 residues pruned to eliminate duplicates Z: 17 9.026 1.816 0.502 0.572 0.938 0.625 CB 0.824 17 residues pruned to eliminate duplicates Z: 24 8.968 1.684 0.583 0.256 0.826 0.435 CB 1.123 24 residues pruned to eliminate duplicates Z: 14 6.104 1.638 0.280 0.403 1.000 0.538 CB 0.895 11 residues pruned to eliminate duplicates Z: 7 7.415 1.487 0.895 0.570 0.833 0.667 CB 1.205 7 residues pruned to eliminate duplicates Z: 7 4.984 1.530 0.527 0.361 0.833 0.500 CB 1.214 Z: 16 6.555 1.760 0.207 0.378 1.000 0.600 CB 0.908 16 residues pruned to eliminate duplicates Z: 17 5.620 1.697 0.202 0.370 0.688 0.562 CB 1.151 17 residues pruned to eliminate duplicates Z: 6 3.281 1.455 0.562 0.579 0.800 0.600 CB 0.748 Z: 35 14.807 1.818 0.638 0.481 0.882 0.618 CB 0.985 39 residues pruned to eliminate duplicates Z: 10 5.742 1.559 0.149 0.586 1.000 0.556 CB 0.984 Z: 15 14.765 1.864 0.704 0.503 0.857 0.643 CB 1.445 15 residues pruned to eliminate duplicates Z: 13 5.233 1.568 -0.039 0.512 0.917 0.667 CB 1.080 Z: 11 14.881 1.703 0.352 0.889 1.000 0.900 N 1.471 11 residues pruned to eliminate duplicates Z: 11 7.441 1.463 0.633 0.492 0.800 0.400 CB 1.241 Z: 13 8.439 1.495 0.762 0.512 0.917 0.667 CB 0.998 Z: 7 7.037 1.388 0.436 0.883 1.000 1.000 N 1.042 7 residues pruned to eliminate duplicates Z: 8 5.272 1.413 0.706 0.739 0.714 0.429 CB 0.934 Z: 7 4.264 1.596 0.545 0.618 0.667 0.500 CA 0.947 Z: 8 3.009 1.438 0.444 0.203 0.714 0.429 N 1.091 Z: 11 13.785 1.705 0.701 0.842 0.900 0.700 CB 1.244 11 residues pruned to eliminate duplicates Z: 13 14.558 1.855 0.918 0.495 0.833 0.583 CB 1.425 15 residues pruned to eliminate duplicates Z: 8 4.796 1.641 0.228 0.649 0.857 0.571 CB 0.914 7 residues pruned to eliminate duplicates Z: 6 2.786 1.673 0.357 0.412 0.800 0.600 CB 0.752 Z: 8 2.243 1.408 0.593 0.729 0.857 0.857 CB 0.359 5 residues pruned to eliminate duplicates Z: 34 13.961 1.758 0.636 0.432 0.909 0.576 CB 0.997 35 residues pruned to eliminate duplicates Z: 6 3.367 1.353 0.511 0.293 1.000 0.600 CB 0.930 Z: 6 3.874 1.396 0.574 0.691 0.800 0.600 N 0.828 Z: 8 5.075 1.692 0.146 0.431 0.857 0.714 CB 1.240 8 residues pruned to eliminate duplicates Z: 12 11.096 1.757 0.749 0.645 0.909 0.818 CB 1.046 19 residues pruned to eliminate duplicates 6 0.792 1.464 0.386 0.296 0.800 0.600 CB 0.274 ? Z: 11 4.878 1.514 1.082 0.362 0.600 0.200 CB 0.946 11 residues pruned to eliminate duplicates Z: 21 11.262 1.687 0.522 0.537 0.900 0.750 CB 1.050 16 residues pruned to eliminate duplicates Z: 51 21.500 1.792 0.724 0.483 0.900 0.720 CB 1.112 50 residues pruned to eliminate duplicates Z: 7 4.793 1.625 0.252 0.475 1.000 1.000 CB 0.987 7 residues pruned to eliminate duplicates Z: 25 11.318 1.839 0.346 0.489 0.917 0.583 CB 1.029 25 residues pruned to eliminate duplicates Z: 6 4.122 1.358 0.872 0.583 0.600 0.600 N 1.116 5 residues pruned to eliminate duplicates Z: 23 11.046 1.849 0.449 0.332 0.864 0.636 CB 1.224 23 residues pruned to eliminate duplicates Z: 7 6.391 1.654 0.215 0.430 1.000 0.667 N 1.396 6 residues pruned to eliminate duplicates Z: 11 3.410 1.586 0.624 0.319 0.900 0.500 CB 0.568 Z: 6 9.357 1.658 0.642 0.675 1.000 0.600 CB 1.309 6 residues pruned to eliminate duplicates Z: 7 2.934 1.450 0.134 0.357 0.833 0.500 CB 1.020 Z: 8 3.572 1.295 0.400 0.560 0.714 0.571 CB 0.983 Z: 8 4.975 1.615 0.425 0.385 1.000 0.571 CB 0.923 Z: 8 8.085 1.789 0.401 0.578 1.000 0.571 CB 1.131 8 residues pruned to eliminate duplicates 7 1.986 1.270 0.604 0.374 0.667 0.500 N 0.683 ? Z: 10 6.657 1.625 0.500 0.494 0.889 0.333 N 1.031 Z: 10 9.029 1.554 0.290 0.827 1.000 0.889 CB 1.132 10 residues pruned to eliminate duplicates Z: 9 7.083 1.492 0.587 0.466 0.875 0.500 CB 1.251 9 residues pruned to eliminate duplicates Z: 13 6.178 1.672 0.570 0.298 0.917 0.333 CB 0.929 13 residues pruned to eliminate duplicates Z: 10 3.370 1.546 0.467 0.346 0.667 0.333 CB 0.878 10 residues pruned to eliminate duplicates Z: 7 4.077 1.527 0.172 0.539 1.000 0.833 CB 0.895 Z: 6 5.289 1.541 0.402 0.577 1.000 0.600 CB 1.017 Z: 12 7.413 1.780 0.735 0.426 0.636 0.545 CB 1.228 12 residues pruned to eliminate duplicates Z: 7 5.346 1.681 0.232 0.539 0.833 0.667 CB 1.216 7 residues pruned to eliminate duplicates Z: 14 5.173 1.643 0.468 0.360 0.692 0.385 CB 0.999 Z: 9 3.038 1.333 0.331 0.413 0.750 0.500 CB 0.884 Z: 9 6.730 1.859 0.486 0.411 0.875 0.875 CB 1.081 9 residues pruned to eliminate duplicates Z: 33 16.652 1.685 0.793 0.470 0.938 0.531 CB 1.072 31 residues pruned to eliminate duplicates Z: 9 3.877 1.752 0.624 0.175 0.625 0.375 CB 1.142 9 residues pruned to eliminate duplicates Z: 15 7.831 1.615 0.538 0.479 0.786 0.500 CB 1.096 15 residues pruned to eliminate duplicates Z: 13 5.458 1.369 0.496 0.345 0.833 0.500 CB 1.091 6 residues pruned to eliminate duplicates Z: 9 6.219 1.727 0.050 0.699 1.000 0.500 CB 1.011 10 residues pruned to eliminate duplicates Z: 24 10.636 1.690 0.489 0.366 0.826 0.522 CB 1.232 24 residues pruned to eliminate duplicates Z: 17 6.376 1.613 0.182 0.359 0.812 0.500 CB 1.199 17 residues pruned to eliminate duplicates Z: 6 4.934 1.753 0.183 0.564 1.000 0.600 CB 1.000 6 residues pruned to eliminate duplicates Z: 18 8.195 1.714 0.448 0.351 0.882 0.588 CB 1.067 18 residues pruned to eliminate duplicates Z: 21 10.496 1.830 0.484 0.477 0.850 0.600 CB 1.040 21 residues pruned to eliminate duplicates Z: 7 3.957 1.500 0.170 0.409 0.833 0.500 CB 1.215 7 residues pruned to eliminate duplicates Z: 13 3.811 1.596 0.414 0.314 0.667 0.333 CB 0.898 13 residues pruned to eliminate duplicates Z: 11 18.222 1.798 0.610 0.903 1.000 0.900 CB 1.419 11 residues pruned to eliminate duplicates Z: 6 4.698 1.566 0.344 0.764 1.000 0.800 CB 0.789 Z: 7 3.422 1.665 0.269 0.754 0.833 0.500 CB 0.633 8 residues pruned to eliminate duplicates Z: 8 2.115 1.413 0.265 0.247 0.571 0.286 N 1.047 Z: 13 6.036 1.557 0.387 0.278 0.750 0.417 O 1.383 13 residues pruned to eliminate duplicates Z: 14 12.427 1.502 0.673 0.877 1.000 0.615 CB 0.996 15 residues pruned to eliminate duplicates Z: 12 3.462 1.570 0.252 0.256 0.727 0.273 CB 0.966 Z: 13 5.731 1.579 0.231 0.521 0.917 0.750 CB 0.910 12 residues pruned to eliminate duplicates Z: 22 9.798 1.598 0.651 0.400 0.857 0.667 CB 1.051 34 residues pruned to eliminate duplicates Z: 10 8.500 1.788 0.203 0.597 0.889 0.444 CB 1.351 10 residues pruned to eliminate duplicates Z: 12 4.422 1.388 0.631 0.471 0.818 0.455 CB 0.741 6 residues pruned to eliminate duplicates Z: 7 2.105 1.305 0.297 0.333 1.000 0.667 CB 0.609 Z: 6 2.549 1.343 0.502 0.299 0.800 0.400 CB 0.883 6 residues pruned to eliminate duplicates Z: 21 7.689 1.639 0.463 0.494 0.900 0.600 CB 0.801 25 residues pruned to eliminate duplicates Z: 9 10.130 1.619 0.793 0.675 0.875 0.625 CB 1.200 9 residues pruned to eliminate duplicates Z: 6 2.069 1.651 0.316 0.343 0.600 0.600 CB 0.842 Z: 6 2.766 1.424 0.070 0.488 1.000 1.000 CB 0.822 Z: 11 8.783 1.594 0.422 0.495 1.000 0.800 CB 1.231 11 residues pruned to eliminate duplicates Z: 7 5.379 1.593 0.165 0.611 1.000 0.833 CB 1.065 Z: 7 5.778 1.628 0.508 0.669 0.833 0.833 CB 0.987 Z: 11 2.955 1.492 0.389 0.301 0.700 0.600 CB 0.805 11 residues pruned to eliminate duplicates Z: 10 4.880 1.653 0.534 0.336 0.889 0.444 CB 0.863 10 residues pruned to eliminate duplicates Z: 9 6.894 1.718 0.806 0.410 0.875 0.375 CB 0.987 Z: 14 4.336 1.495 0.227 0.299 0.692 0.308 CB 1.185 Z: 17 10.879 1.682 0.609 0.525 0.875 0.625 CB 1.121 17 residues pruned to eliminate duplicates Z: 11 2.540 1.624 0.325 0.240 0.800 0.400 CB 0.630 Z: 8 4.404 1.623 0.550 0.310 0.714 0.429 CB 1.143 Z: 24 13.712 1.793 0.519 0.457 0.957 0.609 CB 1.146 24 residues pruned to eliminate duplicates Z: 12 3.323 1.474 0.471 0.295 0.636 0.455 CB 0.913 11 residues pruned to eliminate duplicates Z: 26 17.536 1.771 0.589 0.500 0.920 0.680 CB 1.354 26 residues pruned to eliminate duplicates Z: 10 3.955 1.495 0.554 0.307 0.556 0.444 CB 1.266 6 1.337 1.416 0.272 0.291 0.600 0.600 CB 0.699 ? Z: 8 5.995 1.517 0.721 0.483 0.714 0.571 CB 1.236 Z: 8 5.886 1.682 0.707 0.326 1.000 0.571 CB 0.938 8 residues pruned to eliminate duplicates Z: 13 13.490 1.680 0.374 0.880 0.917 0.833 N 1.334 14 residues pruned to eliminate duplicates Z: 7 3.734 1.624 -0.146 0.836 1.000 0.667 CB 0.822 Z: 16 7.464 1.514 0.543 0.391 0.800 0.467 N 1.158 13 residues pruned to eliminate duplicates Z: 7 4.761 1.593 0.393 0.610 1.000 0.833 CB 0.789 Z: 8 2.907 1.579 0.013 0.383 0.714 0.286 CB 1.089 Z: 7 6.362 1.622 0.423 0.591 1.000 0.667 CB 1.032 Z: 14 14.805 1.866 0.751 0.529 0.923 0.615 CB 1.323 14 residues pruned to eliminate duplicates Z: 18 7.109 1.525 0.443 0.425 0.941 0.353 CB 0.900 Z: 11 12.810 1.659 0.879 0.862 0.800 0.600 CB 1.193 11 residues pruned to eliminate duplicates Z: 20 6.202 1.625 0.571 0.283 0.632 0.421 CB 1.127 17 residues pruned to eliminate duplicates 9 1.892 1.364 0.349 0.299 0.500 0.375 N 0.910 ? Z: 7 5.766 1.554 0.606 0.623 0.833 0.667 N 1.008 Z: 12 11.015 1.831 0.457 0.508 0.909 0.545 CB 1.357 12 residues pruned to eliminate duplicates Z: 9 5.993 1.604 0.476 0.458 1.000 0.625 N 0.934 Z: 9 3.025 1.282 0.117 0.397 0.750 0.500 N 1.110 Z: 8 5.182 1.402 0.628 0.685 0.857 0.714 N 0.845 9 residues pruned to eliminate duplicates Z: 16 7.998 1.652 0.547 0.517 0.800 0.400 CB 0.994 16 residues pruned to eliminate duplicates Z: 17 10.225 1.534 0.602 0.639 0.938 0.625 CB 0.974 17 residues pruned to eliminate duplicates 6 1.787 1.360 0.273 0.272 0.600 0.400 N 0.997 ? Z: 12 6.212 1.670 0.480 0.326 0.727 0.727 CB 1.261 12 residues pruned to eliminate duplicates Z: 6 3.647 1.491 0.225 0.470 1.000 0.600 CB 0.920 Z: 15 4.742 1.554 0.279 0.252 0.714 0.429 CB 1.187 Z: 6 7.670 1.587 0.282 0.868 1.000 1.000 CB 1.233 6 residues pruned to eliminate duplicates Z: 15 10.669 1.752 0.649 0.399 0.857 0.643 CB 1.280 15 residues pruned to eliminate duplicates Z: 11 10.515 1.557 0.714 0.577 1.000 0.700 CB 1.157 14 residues pruned to eliminate duplicates Z: 17 11.541 1.721 0.704 0.596 0.875 0.812 CB 1.026 17 residues pruned to eliminate duplicates Z: 14 5.129 1.554 0.521 0.318 0.769 0.692 CB 0.956 Z: 10 6.771 1.618 0.923 0.360 0.667 0.444 N 1.266 9 residues pruned to eliminate duplicates Z: 12 8.417 1.782 0.661 0.431 0.727 0.545 CB 1.267 14 residues pruned to eliminate duplicates Z: 10 6.989 1.829 0.632 0.280 0.778 0.444 CB 1.286 10 residues pruned to eliminate duplicates Z: 22 11.355 1.691 0.613 0.472 0.905 0.619 CB 1.033 25 residues pruned to eliminate duplicates Z: 6 9.397 1.677 0.534 0.697 1.000 0.400 N 1.365 6 residues pruned to eliminate duplicates Z: 6 2.045 1.609 0.136 0.432 0.800 0.400 CB 0.671 Z: 13 12.104 1.734 0.636 0.544 1.000 0.583 CB 1.180 13 residues pruned to eliminate duplicates Z: 9 4.098 1.492 0.244 0.546 0.875 0.875 CB 0.853 3 residues pruned to eliminate duplicates Z: 16 7.929 1.702 0.478 0.402 0.867 0.667 CB 1.041 16 residues pruned to eliminate duplicates Z: 12 12.919 1.699 0.421 0.858 0.909 0.727 CB 1.307 11 residues pruned to eliminate duplicates Z: 12 9.381 1.787 1.082 0.551 0.818 0.545 CB 0.884 11 residues pruned to eliminate duplicates Z: 19 6.601 1.668 0.258 0.393 0.833 0.667 CB 0.997 19 residues pruned to eliminate duplicates Z: 6 4.478 1.614 0.404 0.654 1.000 0.600 CB 0.766 Z: 8 6.247 1.479 0.243 0.607 1.000 0.857 N 1.161 6 residues pruned to eliminate duplicates Z: 12 5.103 1.744 0.209 0.459 0.818 0.455 CB 0.930 12 residues pruned to eliminate duplicates Z: 9 11.180 1.785 0.760 0.496 1.000 0.625 CB 1.263 8 residues pruned to eliminate duplicates Z: 8 4.374 1.439 0.469 0.503 0.857 0.571 CB 0.910 Z: 6 6.528 1.683 0.647 0.637 0.800 0.800 CB 1.158 Z: 6 5.237 1.216 0.697 0.781 1.000 0.600 N 0.886 Z: 6 2.257 1.465 -0.146 0.436 0.800 0.600 O 1.077 6 residues pruned to eliminate duplicates Z: 6 2.965 1.184 0.758 0.502 0.800 0.400 CB 0.795 Z: 12 10.861 1.599 0.744 0.660 0.909 0.545 CB 1.113 Z: 12 6.200 1.544 0.823 0.321 0.818 0.636 CB 0.988 12 residues pruned to eliminate duplicates 6 1.759 1.395 0.173 0.425 0.600 0.600 CB 0.867 ? Z: 9 4.736 1.584 0.537 0.337 0.750 0.500 CB 1.095 9 residues pruned to eliminate duplicates Z: 23 9.690 1.530 0.638 0.396 0.864 0.409 CB 1.066 32 residues pruned to eliminate duplicates Z: 7 3.619 1.619 0.263 0.305 0.833 0.667 N 1.077 Z: 10 2.945 1.526 0.010 0.341 0.889 0.556 CB 0.852 Z: 9 4.894 1.652 0.430 0.520 1.000 0.625 CB 0.718 9 residues pruned to eliminate duplicates Z: 7 3.925 1.627 0.297 0.663 0.667 0.333 CB 0.979 7 residues pruned to eliminate duplicates Z: 8 2.468 1.327 0.389 0.471 0.571 0.571 O 0.912 Z: 10 4.652 1.500 0.362 0.393 0.889 0.556 N 0.957 10 residues pruned to eliminate duplicates Z: 10 10.685 1.676 0.721 0.664 0.778 0.556 N 1.364 10 residues pruned to eliminate duplicates Z: 7 3.410 1.563 0.618 0.373 0.667 0.667 N 0.946 7 residues pruned to eliminate duplicates Z: 6 2.710 1.498 0.403 0.287 0.800 0.600 CB 0.915 Z: 6 4.754 1.738 0.341 0.663 1.000 0.400 CB 0.784 6 residues pruned to eliminate duplicates Z: 6 2.300 1.199 0.239 0.468 0.800 0.600 N 0.894 Z: 30 8.372 1.628 0.322 0.278 0.862 0.448 CB 1.077 20 residues pruned to eliminate duplicates Z: 6 2.904 1.288 0.782 0.404 0.800 0.400 CB 0.783 Z: 11 3.732 1.547 0.264 0.297 0.700 0.400 CB 1.082 11 residues pruned to eliminate duplicates Z: 18 5.523 1.520 0.141 0.412 0.824 0.529 CB 1.028 Z: 7 5.202 1.345 0.307 0.658 1.000 0.667 O 1.043 Z: 15 8.239 1.752 0.099 0.503 0.929 0.500 CB 1.227 15 residues pruned to eliminate duplicates Z: 36 14.765 1.769 0.558 0.415 0.886 0.543 CB 1.117 38 residues pruned to eliminate duplicates Z: 7 2.547 1.368 0.362 0.451 0.667 0.500 N 0.881 Z: 6 8.638 1.432 0.726 0.861 1.000 1.000 N 1.149 6 1.107 1.321 0.602 0.250 0.600 0.400 CB 0.520 ? Z: 6 4.845 1.423 0.235 0.670 1.000 0.800 CB 1.054 Z: 11 7.439 1.654 0.214 0.873 1.000 0.800 CB 0.853 11 residues pruned to eliminate duplicates Z: 40 17.692 1.858 0.559 0.422 0.897 0.641 CB 1.182 40 residues pruned to eliminate duplicates Z: 8 3.417 1.421 0.278 0.432 0.714 0.286 N 1.067 8 residues pruned to eliminate duplicates Z: 6 2.093 1.548 0.065 0.345 0.600 0.400 CA 1.120 Z: 7 3.700 1.309 0.761 0.262 0.833 0.500 CB 1.032 Z: 7 5.102 1.446 0.470 0.812 1.000 1.000 CB 0.747 7 residues pruned to eliminate duplicates Z: 9 5.029 1.704 0.280 0.452 0.875 0.500 CB 0.978 9 residues pruned to eliminate duplicates 6 1.870 1.643 0.329 0.227 0.600 0.400 CB 0.878 ? Z: 11 6.259 1.648 0.645 0.283 0.900 0.400 CB 1.037 11 residues pruned to eliminate duplicates Z: 16 10.491 1.739 0.424 0.425 0.933 0.600 CB 1.267 27 residues pruned to eliminate duplicates Z: 13 3.473 1.443 0.327 0.270 0.750 0.417 CB 0.906 Z: 7 3.859 1.439 0.457 0.403 0.833 0.500 CB 0.998 5 residues pruned to eliminate duplicates Z: 10 6.791 1.678 0.421 0.558 0.889 0.667 CB 1.009 10 residues pruned to eliminate duplicates Z: 7 3.948 1.552 0.154 0.408 1.000 0.500 CB 0.990 7 residues pruned to eliminate duplicates Z: 10 7.688 1.598 0.411 0.460 0.889 0.778 N 1.332 11 residues pruned to eliminate duplicates Z: 6 2.737 1.555 0.156 0.718 1.000 0.600 CB 0.559 Z: 7 3.669 1.454 0.373 0.500 1.000 0.667 CB 0.750 7 residues pruned to eliminate duplicates Z: 6 2.968 1.495 0.246 0.294 0.800 0.800 CB 1.122 Z: 12 6.660 1.456 0.414 0.582 0.909 0.727 CB 0.991 7 residues pruned to eliminate duplicates Z: 6 5.993 1.400 0.912 0.650 1.000 0.600 CB 0.870 Z: 13 6.770 1.538 0.577 0.304 0.833 0.583 CB 1.203 13 residues pruned to eliminate duplicates Z: 23 10.382 1.847 0.530 0.280 0.864 0.455 CB 1.163 23 residues pruned to eliminate duplicates Z: 6 3.066 1.366 0.619 0.406 0.600 0.600 CB 1.141 6 1.827 1.455 0.305 0.296 0.600 0.600 CB 0.901 ? Z: 9 3.313 1.573 0.402 0.220 0.625 0.125 CB 1.180 9 residues pruned to eliminate duplicates Z: 13 5.648 1.689 0.664 0.220 0.750 0.417 CB 1.074 13 residues pruned to eliminate duplicates Z: 6 4.563 1.790 0.400 0.838 1.000 0.600 CB 0.609 Z: 14 6.563 1.513 0.524 0.480 0.769 0.385 CB 1.047 6 1.396 1.351 0.315 0.292 0.600 0.400 N 0.740 ? Z: 14 11.731 1.569 0.564 0.806 1.000 0.846 CB 1.015 14 residues pruned to eliminate duplicates Z: 14 10.046 1.641 0.359 0.578 0.923 0.769 CB 1.255 19 residues pruned to eliminate duplicates Z: 12 3.218 1.639 0.169 0.331 0.636 0.455 CB 0.957 12 residues pruned to eliminate duplicates Z: 8 4.039 1.494 0.379 0.341 0.857 0.429 CB 1.027 8 residues pruned to eliminate duplicates Z: 17 8.831 1.569 0.690 0.338 0.812 0.375 CB 1.224 17 residues pruned to eliminate duplicates Z: 15 11.190 1.684 0.732 0.507 1.000 0.857 CB 1.018 15 residues pruned to eliminate duplicates Z: 21 7.623 1.613 0.439 0.313 0.850 0.600 CB 1.063 21 residues pruned to eliminate duplicates Z: 7 3.835 1.332 0.343 0.516 0.833 0.667 N 1.034 7 residues pruned to eliminate duplicates Z: 11 8.282 1.482 0.569 0.535 1.000 0.600 CB 1.088 12 residues pruned to eliminate duplicates 7 1.221 1.478 -0.088 0.276 0.500 0.333 CB 0.953 ? Z: 9 2.175 1.372 0.404 0.484 0.875 0.375 CB 0.463 Z: 10 5.714 1.704 0.589 0.425 0.778 0.778 CB 0.978 10 residues pruned to eliminate duplicates Z: 19 10.671 1.714 0.406 0.576 0.889 0.778 CB 1.091 19 residues pruned to eliminate duplicates 8 1.740 1.206 0.217 0.319 0.714 0.571 N 0.767 ? Z: 8 3.424 1.424 0.207 0.431 0.714 0.429 N 1.133 Z: 15 8.251 1.600 0.541 0.268 0.929 0.500 CB 1.254 16 residues pruned to eliminate duplicates Z: 6 2.552 1.746 0.614 0.297 0.800 0.600 CB 0.635 Z: 13 6.536 1.645 0.290 0.309 0.917 0.500 CB 1.199 13 residues pruned to eliminate duplicates Z: 9 5.376 1.505 0.603 0.353 0.875 0.500 N 1.056 Z: 6 3.124 1.294 0.335 0.829 1.000 0.600 CB 0.608 Z: 7 2.112 1.471 0.324 0.248 0.833 0.500 CB 0.710 Z: 8 2.635 1.491 0.431 0.205 0.571 0.286 CB 1.159 Z: 12 4.945 1.494 0.759 0.359 0.727 0.273 CB 0.909 Z: 6 3.198 1.272 0.558 0.475 0.800 0.600 O 0.925 Z: 12 6.008 1.549 0.170 0.439 0.909 0.636 CB 1.171 12 residues pruned to eliminate duplicates Z: 7 3.651 1.616 0.225 0.406 0.667 0.500 CB 1.246 6 residues pruned to eliminate duplicates Z: 20 13.678 1.770 0.654 0.546 0.895 0.684 CB 1.145 20 residues pruned to eliminate duplicates Z: 13 6.111 1.746 0.609 0.267 0.833 0.417 CB 0.982 13 residues pruned to eliminate duplicates Z: 6 2.596 1.450 0.839 0.272 0.800 0.200 CB 0.705 Z: 7 4.496 1.559 0.252 0.388 1.000 0.500 CB 1.059 7 residues pruned to eliminate duplicates Z: 11 13.020 1.770 0.790 0.843 0.800 0.700 CB 1.210 11 residues pruned to eliminate duplicates Z: 14 9.928 1.783 0.764 0.453 0.923 0.538 CB 0.996 26 residues pruned to eliminate duplicates Z: 8 4.622 1.703 0.102 0.560 0.714 0.571 CB 1.230 8 residues pruned to eliminate duplicates Z: 8 4.811 1.472 0.229 0.637 0.857 0.857 CB 1.031 Z: 10 4.601 1.469 0.397 0.386 0.667 0.333 CB 1.265 11 residues pruned to eliminate duplicates Z: 13 5.518 1.440 0.069 0.584 0.917 0.583 CB 1.041 Z: 9 2.397 1.409 0.291 0.409 0.750 0.500 CB 0.683 Z: 19 8.091 1.718 0.357 0.437 0.833 0.500 CB 1.048 19 residues pruned to eliminate duplicates 7 1.790 1.586 0.314 0.390 0.667 0.333 CB 0.591 ? Z: 9 3.682 1.331 0.505 0.446 0.750 0.625 CB 0.916 9 residues pruned to eliminate duplicates Z: 13 8.909 1.512 0.583 0.632 0.917 0.750 CB 1.036 13 residues pruned to eliminate duplicates Z: 7 5.710 1.444 0.177 0.699 1.000 0.500 O 1.144 Z: 13 4.094 1.561 0.207 0.324 0.750 0.167 CB 1.015 12 residues pruned to eliminate duplicates Z: 9 7.147 1.625 0.538 0.425 1.000 0.375 CB 1.092 9 residues pruned to eliminate duplicates Z: 7 5.782 1.839 0.217 0.400 0.833 0.833 CB 1.407 6 residues pruned to eliminate duplicates Z: 12 6.780 1.713 0.189 0.391 0.818 0.455 CB 1.376 12 residues pruned to eliminate duplicates Z: 15 8.421 1.408 0.693 0.387 0.857 0.571 O 1.242 15 residues pruned to eliminate duplicates Z: 13 12.177 1.571 0.605 0.778 1.000 0.833 CB 1.091 12 residues pruned to eliminate duplicates Z: 7 3.628 1.082 0.211 0.863 1.000 0.833 O 0.829 Z: 17 6.626 1.577 0.481 0.336 0.750 0.500 CB 1.131 17 residues pruned to eliminate duplicates Z: 8 4.553 1.433 0.161 0.660 1.000 0.714 O 0.892 Z: 17 8.005 1.793 0.385 0.453 0.875 0.625 CB 0.966 17 residues pruned to eliminate duplicates Z: 13 3.930 1.725 0.151 0.281 0.833 0.500 CB 0.878 13 residues pruned to eliminate duplicates Z: 16 3.435 1.468 0.126 0.347 0.800 0.467 CB 0.792 Z: 10 8.656 1.521 0.789 0.581 1.000 0.667 CB 0.981 Z: 6 4.746 1.533 0.587 0.485 0.800 0.400 CB 1.107 7 residues pruned to eliminate duplicates Z: 9 4.160 1.416 0.546 0.617 0.875 0.625 CB 0.688 Z: 10 6.223 1.578 0.439 0.321 0.778 0.333 CB 1.431 Z: 11 4.687 1.653 0.280 0.411 0.700 0.600 CB 1.098 Z: 12 10.955 1.656 0.641 0.572 0.909 0.364 CB 1.247 17 residues pruned to eliminate duplicates Z: 9 6.783 1.589 0.419 0.523 0.875 0.500 CB 1.189 Z: 7 3.238 1.389 0.287 0.287 0.833 0.333 CB 1.127 Z: 13 8.748 1.634 0.548 0.734 0.750 0.583 CB 1.079 13 residues pruned to eliminate duplicates 6 1.447 1.204 0.228 0.290 0.800 0.400 CB 0.692 ? Z: 13 6.771 1.744 0.566 0.469 0.750 0.500 CB 0.984 13 residues pruned to eliminate duplicates Z: 6 6.250 1.621 0.589 0.776 0.800 0.800 N 1.063 6 residues pruned to eliminate duplicates Z: 6 3.653 1.628 -0.017 0.471 1.000 0.600 CB 1.052 6 residues pruned to eliminate duplicates Z: 18 12.800 1.693 0.876 0.441 0.882 0.706 N 1.177 18 residues pruned to eliminate duplicates Z: 7 3.800 1.375 0.174 0.549 0.833 0.500 CB 1.100 Z: 15 10.513 1.745 0.587 0.582 0.857 0.786 CB 1.094 13 residues pruned to eliminate duplicates Z: 20 10.165 1.714 0.659 0.318 0.842 0.421 CB 1.190 24 residues pruned to eliminate duplicates Z: 12 5.105 1.388 0.272 0.420 0.909 0.273 C 1.042 7 1.629 1.306 0.403 0.243 0.500 0.333 N 0.977 ? Z: 11 6.578 1.684 0.511 0.379 0.800 0.500 CB 1.163 11 residues pruned to eliminate duplicates 6 1.040 1.690 0.385 0.100 0.600 0.200 CB 0.552 ? Z: 9 3.416 1.449 0.520 0.499 0.750 0.500 CB 0.732 Z: 6 3.544 1.538 0.456 0.530 0.800 0.600 CB 0.859 6 residues pruned to eliminate duplicates 6 1.355 1.211 -0.080 0.415 0.800 0.600 CB 0.743 ? Z: 11 7.174 1.693 0.759 0.357 0.800 0.300 CB 1.111 11 residues pruned to eliminate duplicates Z: 8 8.332 1.581 0.585 0.658 0.857 0.857 CA 1.265 Z: 10 4.023 1.535 0.541 0.403 0.889 0.667 CB 0.706 Z: 10 4.112 1.505 0.097 0.411 0.778 0.333 CB 1.172 8 residues pruned to eliminate duplicates Z: 6 3.822 1.515 0.174 0.464 0.800 0.400 CB 1.247 Z: 9 3.469 1.486 0.450 0.273 0.750 0.500 CB 0.981 Z: 6 2.240 1.551 0.216 0.347 0.600 0.400 CB 1.045 Z: 6 2.134 1.294 0.452 0.297 0.600 0.600 N 1.062 Z: 11 6.620 1.601 0.450 0.429 0.900 0.500 CB 1.079 Z: 6 6.374 1.439 0.838 0.680 1.000 0.800 N 0.913 13 residues pruned to eliminate duplicates Z: 6 3.090 1.624 0.347 0.558 0.800 0.800 N 0.746 7 residues pruned to eliminate duplicates Z: 12 5.544 1.632 0.530 0.445 0.909 0.636 CB 0.780 9 residues pruned to eliminate duplicates Z: 14 10.587 1.696 0.463 0.514 1.000 0.538 CB 1.167 Z: 24 10.346 1.817 0.533 0.468 0.826 0.435 CB 0.969 24 residues pruned to eliminate duplicates Z: 22 13.283 1.679 0.668 0.563 0.905 0.762 CB 1.076 22 residues pruned to eliminate duplicates Z: 8 3.146 1.757 0.400 0.416 0.714 0.429 CB 0.739 8 residues pruned to eliminate duplicates Z: 7 2.890 1.300 0.737 0.523 0.833 0.333 N 0.613 Z: 7 2.526 1.341 0.636 0.244 0.667 0.500 CB 0.948 Z: 8 7.029 1.717 0.245 0.529 1.000 0.429 CB 1.208 Z: 6 2.571 1.340 0.057 0.572 0.800 0.600 O 0.947 Z: 7 2.640 1.624 0.367 0.282 0.667 0.500 CB 0.931 Z: 6 4.853 1.600 0.683 0.685 0.800 0.800 CB 0.850 6 residues pruned to eliminate duplicates Z: 12 4.546 1.541 1.044 0.263 0.818 0.636 CB 0.697 12 residues pruned to eliminate duplicates Z: 12 9.824 1.619 0.378 0.821 0.909 0.818 CB 1.106 12 residues pruned to eliminate duplicates Z: 12 9.966 1.674 0.531 0.567 1.000 0.727 CB 1.099 13 residues pruned to eliminate duplicates Z: 11 7.657 1.733 0.308 0.497 0.900 0.700 CB 1.190 11 residues pruned to eliminate duplicates Z: 14 6.045 1.543 0.650 0.363 0.846 0.615 CB 0.901 Z: 27 10.810 1.772 0.539 0.357 0.923 0.500 CB 0.982 27 residues pruned to eliminate duplicates Z: 13 9.038 1.575 0.465 0.615 1.000 0.750 CB 1.015 13 residues pruned to eliminate duplicates Z: 6 5.018 1.733 0.655 0.460 1.000 0.400 CB 0.815 6 residues pruned to eliminate duplicates Z: 37 9.975 1.605 0.576 0.328 0.833 0.528 CB 0.953 29 residues pruned to eliminate duplicates Z: 9 2.061 1.388 0.577 0.271 0.625 0.375 CB 0.691 Z: 11 5.916 1.572 0.449 0.319 0.800 0.400 CB 1.253 12 residues pruned to eliminate duplicates Z: 7 2.817 1.542 0.489 0.506 0.667 0.500 CB 0.747 Using tripeptides from previous cycle as seeds Z: 7 6.815 1.643 0.470 0.715 0.833 0.833 CB 1.137 8 residues pruned to eliminate duplicates Z: 8 6.534 1.580 0.308 0.537 1.000 0.571 CB 1.152 8 residues pruned to eliminate duplicates Z: 29 12.189 1.805 0.709 0.336 0.821 0.464 CB 1.086 29 residues pruned to eliminate duplicates Z: 15 8.047 1.683 0.634 0.261 0.929 0.500 CB 1.106 15 residues pruned to eliminate duplicates Z: 30 15.873 1.816 0.741 0.379 0.862 0.517 CB 1.231 30 residues pruned to eliminate duplicates Z: 42 13.024 1.611 0.627 0.393 0.805 0.512 CB 1.079 53 residues pruned to eliminate duplicates Z: 14 7.167 1.671 0.464 0.311 0.769 0.538 CB 1.303 14 residues pruned to eliminate duplicates Z: 30 16.733 1.818 0.708 0.430 0.931 0.690 CB 1.156 30 residues pruned to eliminate duplicates Z: 11 2.709 1.684 0.500 0.208 0.700 0.300 CB 0.685 Z: 6 4.080 1.549 0.250 0.490 1.000 0.800 CB 0.952 Z: 6 2.574 1.287 0.946 0.386 1.000 0.400 CA 0.519 6 residues pruned to eliminate duplicates Z: 9 6.805 1.758 0.407 0.475 0.875 0.500 CB 1.140 9 residues pruned to eliminate duplicates Z: 12 6.668 1.682 0.345 0.481 0.909 0.455 CB 0.997 12 residues pruned to eliminate duplicates Z: 18 9.069 1.722 0.300 0.489 0.824 0.412 CB 1.205 19 residues pruned to eliminate duplicates Z: 6 6.133 1.533 0.570 0.386 1.000 0.800 N 1.285 Z: 8 4.998 1.419 0.481 0.454 1.000 0.571 CB 0.943 14 residues pruned to eliminate duplicates Z: 16 8.019 1.629 0.524 0.373 1.000 0.533 CB 0.955 16 residues pruned to eliminate duplicates Z: 26 10.343 1.681 0.597 0.412 0.840 0.440 CB 1.006 26 residues pruned to eliminate duplicates Z: 23 8.202 1.682 0.522 0.351 0.773 0.500 CB 1.039 23 residues pruned to eliminate duplicates Z: 15 8.977 1.709 0.895 0.451 0.714 0.500 CB 1.090 15 residues pruned to eliminate duplicates Z: 19 10.208 1.746 0.477 0.490 0.833 0.556 CB 1.131 19 residues pruned to eliminate duplicates Z: 12 8.241 1.711 0.331 0.516 0.818 0.545 N 1.313 12 residues pruned to eliminate duplicates Z: 28 14.345 1.794 0.545 0.477 0.889 0.667 CB 1.146 28 residues pruned to eliminate duplicates Z: 45 17.605 1.832 0.480 0.411 0.886 0.659 CB 1.213 45 residues pruned to eliminate duplicates Z: 19 8.738 1.715 0.604 0.496 0.778 0.611 CB 0.967 19 residues pruned to eliminate duplicates Z: 15 9.858 1.665 0.697 0.461 0.929 0.500 CB 1.045 15 residues pruned to eliminate duplicates Z: 31 12.949 1.752 0.556 0.450 0.867 0.567 CB 1.053 31 residues pruned to eliminate duplicates Z: 9 8.178 1.879 0.541 0.483 0.875 0.625 N 1.161 9 residues pruned to eliminate duplicates Z: 9 8.363 1.848 0.519 0.413 0.875 0.500 CB 1.318 9 residues pruned to eliminate duplicates Z: 18 12.701 1.774 0.581 0.362 0.941 0.529 CB 1.353 18 residues pruned to eliminate duplicates Z: 16 13.263 1.825 0.766 0.581 0.800 0.600 CB 1.228 16 residues pruned to eliminate duplicates Z: 14 11.841 1.864 0.435 0.430 1.000 0.769 CB 1.320 14 residues pruned to eliminate duplicates Z: 19 11.319 1.696 0.421 0.413 0.889 0.611 N 1.364 19 residues pruned to eliminate duplicates Z: 31 15.668 1.876 0.454 0.313 0.933 0.600 CB 1.383 31 residues pruned to eliminate duplicates Z: 16 9.512 1.792 0.476 0.441 0.800 0.533 CB 1.233 16 residues pruned to eliminate duplicates Z: 15 11.437 1.862 0.480 0.435 0.857 0.571 CB 1.384 15 residues pruned to eliminate duplicates Z: 15 13.965 1.829 0.818 0.395 0.929 0.571 CB 1.351 15 residues pruned to eliminate duplicates Z: 21 13.415 1.804 0.629 0.380 0.850 0.600 N 1.364 21 residues pruned to eliminate duplicates Z: 34 15.253 1.810 0.510 0.350 0.939 0.667 CB 1.216 34 residues pruned to eliminate duplicates Z: 32 16.337 1.897 0.533 0.353 0.903 0.645 CB 1.309 32 residues pruned to eliminate duplicates Z: 32 16.279 1.828 0.527 0.351 0.935 0.452 CB 1.315 32 residues pruned to eliminate duplicates Z: 19 10.961 1.878 0.572 0.280 0.889 0.556 CB 1.262 19 residues pruned to eliminate duplicates Z: 18 10.287 1.915 0.353 0.331 0.882 0.588 CB 1.313 18 residues pruned to eliminate duplicates Z: 7 6.017 1.659 0.829 0.536 0.667 0.667 N 1.171 7 residues pruned to eliminate duplicates Z: 36 15.206 1.846 0.489 0.306 0.886 0.657 CB 1.311 36 residues pruned to eliminate duplicates Z: 31 14.395 1.851 0.459 0.359 0.933 0.700 CB 1.214 31 residues pruned to eliminate duplicates Z: 33 13.367 1.846 0.389 0.317 0.938 0.562 CB 1.203 33 residues pruned to eliminate duplicates Z: 34 15.196 1.847 0.443 0.331 0.939 0.455 CB 1.272 34 residues pruned to eliminate duplicates Z: 30 17.264 1.908 0.530 0.388 0.966 0.621 CB 1.281 30 residues pruned to eliminate duplicates Z: 20 9.773 1.851 0.454 0.287 0.842 0.579 CB 1.258 20 residues pruned to eliminate duplicates Z: 35 14.572 1.851 0.441 0.299 0.912 0.529 CB 1.286 35 residues pruned to eliminate duplicates Z: 33 14.060 1.863 0.472 0.324 0.906 0.625 CB 1.214 33 residues pruned to eliminate duplicates Z: 31 16.711 1.888 0.502 0.357 0.933 0.700 CB 1.345 31 residues pruned to eliminate duplicates Z: 24 10.746 1.752 0.643 0.243 0.957 0.391 CB 1.095 24 residues pruned to eliminate duplicates Z: 19 10.893 1.893 0.412 0.353 0.944 0.556 CB 1.192 19 residues pruned to eliminate duplicates Z: 20 10.931 1.884 0.588 0.321 0.842 0.632 CB 1.213 20 residues pruned to eliminate duplicates Z: 7 4.942 1.667 0.202 0.550 0.833 0.667 CB 1.151 7 residues pruned to eliminate duplicates Z: 7 2.041 1.104 0.561 0.376 0.833 0.333 CB 0.662 7 residues pruned to eliminate duplicates Z: 12 3.643 1.537 0.289 0.308 0.727 0.273 CB 0.944 11 residues pruned to eliminate duplicates Z: 7 2.111 1.049 0.529 0.354 0.833 0.333 O 0.755 7 residues pruned to eliminate duplicates Z: 8 5.425 1.590 0.311 0.520 0.857 0.429 CB 1.126 9 residues pruned to eliminate duplicates Z: 6 3.537 1.363 0.215 0.496 0.800 0.200 N 1.198 6 residues pruned to eliminate duplicates Z: 9 11.109 1.737 0.737 0.604 1.000 0.625 CB 1.180 8 residues pruned to eliminate duplicates Z: 6 5.178 1.355 0.711 0.397 1.000 0.800 N 1.114 6 residues pruned to eliminate duplicates Z: 13 7.927 1.550 0.507 0.412 1.000 0.333 CB 1.075 13 residues pruned to eliminate duplicates Z: 9 5.983 1.580 0.600 0.418 0.875 0.125 CB 1.042 Z: 6 2.600 1.479 0.953 0.272 0.800 0.600 CB 0.651 Z: 6 4.122 1.328 0.803 0.425 1.000 0.400 N 0.833 Z: 6 4.199 1.410 0.843 0.397 0.800 0.600 CA 1.007 6 residues pruned to eliminate duplicates Z: 7 7.223 1.460 0.533 0.530 1.000 0.833 N 1.279 7 residues pruned to eliminate duplicates Z: 15 12.273 1.865 0.878 0.487 0.857 0.643 CB 1.107 15 residues pruned to eliminate duplicates Z: 14 12.086 1.848 0.865 0.507 0.846 0.615 CB 1.141 20 residues pruned to eliminate duplicates Z: 17 10.640 1.793 0.658 0.503 0.812 0.562 CB 1.098 23 residues pruned to eliminate duplicates Z: 16 14.084 1.825 1.015 0.565 0.933 0.600 CB 0.995 16 residues pruned to eliminate duplicates Z: 15 15.360 1.830 0.957 0.547 0.929 0.571 CB 1.178 15 residues pruned to eliminate duplicates Z: 16 13.712 1.815 1.080 0.518 0.867 0.600 CB 1.063 16 residues pruned to eliminate duplicates Z: 17 11.018 1.780 0.872 0.453 0.875 0.562 CB 0.991 17 residues pruned to eliminate duplicates Z: 31 13.928 1.746 0.561 0.362 0.933 0.633 CB 1.159 31 residues pruned to eliminate duplicates Z: 21 13.845 1.852 0.794 0.356 0.950 0.650 CB 1.146 21 residues pruned to eliminate duplicates Z: 13 6.608 1.652 0.422 0.255 1.000 0.583 CB 1.075 13 residues pruned to eliminate duplicates Z: 30 8.461 1.711 0.470 0.322 0.862 0.552 CB 0.882 30 residues pruned to eliminate duplicates Z: 14 7.539 1.663 0.371 0.282 1.000 0.615 CB 1.173 14 residues pruned to eliminate duplicates Z: 16 5.483 1.537 0.412 0.252 0.867 0.467 CB 1.000 16 residues pruned to eliminate duplicates Z: 14 6.439 1.571 0.301 0.298 0.923 0.692 CB 1.187 14 residues pruned to eliminate duplicates Z: 31 12.390 1.754 0.494 0.306 0.933 0.633 CB 1.147 31 residues pruned to eliminate duplicates Z: 17 7.741 1.660 0.294 0.334 0.938 0.500 CB 1.153 17 residues pruned to eliminate duplicates Z: 20 7.187 1.636 0.347 0.389 1.000 0.632 CB 0.842 20 residues pruned to eliminate duplicates Z: 30 16.111 1.804 0.643 0.391 0.931 0.690 CB 1.217 36 residues pruned to eliminate duplicates Z: 7 4.567 1.491 0.500 0.471 1.000 0.833 CB 0.858 6 residues pruned to eliminate duplicates 6 1.649 1.437 1.071 0.477 0.400 0.400 N 0.634 ? Z: 7 9.625 1.733 0.547 0.621 1.000 0.500 N 1.307 7 residues pruned to eliminate duplicates Z: 19 10.206 1.770 0.756 0.407 0.833 0.667 CB 1.024 19 residues pruned to eliminate duplicates Z: 26 16.534 1.843 0.741 0.463 0.960 0.560 CB 1.115 26 residues pruned to eliminate duplicates Z: 21 10.579 1.762 0.541 0.416 0.850 0.550 CB 1.119 21 residues pruned to eliminate duplicates Z: 33 15.195 1.777 0.623 0.404 0.875 0.500 CB 1.177 33 residues pruned to eliminate duplicates Z: 16 11.427 1.806 0.680 0.467 0.867 0.533 CB 1.161 16 residues pruned to eliminate duplicates Z: 20 13.169 1.711 0.826 0.394 0.895 0.632 CB 1.209 20 residues pruned to eliminate duplicates Z: 26 12.510 1.713 0.826 0.353 0.840 0.480 CB 1.116 26 residues pruned to eliminate duplicates Z: 20 11.949 1.719 0.817 0.474 0.895 0.526 CB 1.007 20 residues pruned to eliminate duplicates Z: 24 19.366 1.897 0.816 0.423 0.957 0.609 CB 1.328 24 residues pruned to eliminate duplicates Z: 32 13.667 1.828 0.625 0.412 0.806 0.548 CB 1.124 32 residues pruned to eliminate duplicates Z: 25 16.937 1.862 0.749 0.400 0.958 0.667 CB 1.231 25 residues pruned to eliminate duplicates Z: 19 8.139 1.868 0.439 0.214 0.833 0.333 CB 1.200 19 residues pruned to eliminate duplicates Z: 23 7.363 1.813 0.358 0.266 0.773 0.455 CB 1.078 23 residues pruned to eliminate duplicates Z: 31 13.225 1.839 0.583 0.396 0.867 0.467 CB 1.069 31 residues pruned to eliminate duplicates Z: 18 10.546 1.796 0.570 0.444 0.941 0.647 CB 1.021 18 residues pruned to eliminate duplicates Z: 22 8.969 1.800 0.505 0.344 0.762 0.571 CB 1.123 22 residues pruned to eliminate duplicates Z: 13 9.048 1.959 0.548 0.259 0.833 0.500 CB 1.362 13 residues pruned to eliminate duplicates Z: 7 4.396 1.896 0.486 0.152 0.833 0.500 CB 1.173 7 residues pruned to eliminate duplicates Z: 8 5.225 1.841 0.404 0.371 0.857 0.429 CB 1.023 8 residues pruned to eliminate duplicates Z: 12 6.386 1.769 0.635 0.456 0.818 0.455 CB 0.850 12 residues pruned to eliminate duplicates Z: 12 6.975 1.758 0.651 0.419 0.818 0.455 CB 0.963 12 residues pruned to eliminate duplicates Z: 9 7.301 1.837 0.570 0.389 0.875 0.250 CB 1.150 9 residues pruned to eliminate duplicates Z: 10 7.404 1.809 0.510 0.421 0.889 0.222 CB 1.103 10 residues pruned to eliminate duplicates Z: 10 8.105 1.799 0.576 0.478 0.889 0.111 CB 1.097 10 residues pruned to eliminate duplicates Z: 11 7.784 1.788 0.511 0.441 0.900 0.400 CB 1.076 18 residues pruned to eliminate duplicates Z: 8 5.359 1.510 0.892 0.342 0.714 0.286 O 1.179 Z: 6 2.213 1.516 0.411 0.430 0.600 0.400 O 0.829 6 residues pruned to eliminate duplicates Z: 22 12.005 1.763 0.837 0.578 0.905 0.619 CB 0.829 24 residues pruned to eliminate duplicates Z: 7 3.588 1.443 0.415 0.426 1.000 1.000 N 0.775 7 residues pruned to eliminate duplicates Z: 12 12.075 1.789 0.759 0.627 1.000 0.364 CB 1.027 12 residues pruned to eliminate duplicates Z: 38 18.892 1.758 0.713 0.474 0.919 0.730 CB 1.152 47 residues pruned to eliminate duplicates Z: 6 4.661 1.404 0.830 0.443 1.000 0.400 CB 0.861 Z: 7 5.560 1.654 0.591 0.478 1.000 0.500 CB 0.882 11 residues pruned to eliminate duplicates Z: 7 5.154 1.569 0.769 0.457 0.833 0.500 CB 0.950 7 residues pruned to eliminate duplicates Z: 6 4.798 1.606 0.277 0.432 1.000 0.400 CB 1.123 3 residues pruned to eliminate duplicates Z: 6 2.905 1.413 0.591 0.399 1.000 1.000 CA 0.643 Z: 7 4.574 1.504 0.814 0.344 1.000 0.667 CB 0.811 6 residues pruned to eliminate duplicates Z: 6 2.306 1.289 0.776 0.403 1.000 0.400 CB 0.498 Z: 6 3.771 1.648 0.479 0.547 0.800 0.400 CB 0.826 Z: 6 2.175 1.470 0.343 0.402 1.000 0.400 CB 0.546 5 residues pruned to eliminate duplicates Z: 7 2.688 1.258 0.262 0.828 1.000 0.833 CB 0.521 9 residues pruned to eliminate duplicates Z: 6 2.797 1.541 0.243 0.541 0.800 0.600 CB 0.784 6 residues pruned to eliminate duplicates Z: 13 7.741 1.521 0.419 0.463 1.000 0.833 CB 1.074 13 residues pruned to eliminate duplicates Z: 12 7.033 1.552 0.486 0.440 0.909 0.727 CB 1.076 10 residues pruned to eliminate duplicates Z: 6 2.601 1.250 0.338 0.319 1.000 0.600 CB 0.850 Z: 14 14.227 1.550 0.563 0.824 1.000 0.615 CB 1.230 14 residues pruned to eliminate duplicates Z: 11 12.197 1.792 0.215 0.792 1.000 0.700 CB 1.370 11 residues pruned to eliminate duplicates Z: 12 12.921 1.770 0.384 0.798 1.000 1.000 CB 1.226 12 residues pruned to eliminate duplicates Z: 16 12.112 1.717 0.397 0.611 0.933 0.600 CB 1.258 16 residues pruned to eliminate duplicates Z: 23 13.359 1.623 0.529 0.578 0.909 0.727 CB 1.171 44 residues pruned to eliminate duplicates Z: 12 13.102 1.692 0.527 0.877 1.000 1.000 CB 1.111 Z: 15 12.355 1.589 0.542 0.784 0.929 0.714 CB 1.130 15 residues pruned to eliminate duplicates Z: 14 14.420 1.648 0.808 0.714 0.923 0.538 CB 1.198 13 residues pruned to eliminate duplicates Z: 14 13.614 1.587 0.703 0.842 1.000 0.846 CB 1.041 14 residues pruned to eliminate duplicates Z: 13 14.054 1.731 0.696 0.785 1.000 0.833 CB 1.075 13 residues pruned to eliminate duplicates Z: 16 13.366 1.577 0.576 0.775 0.933 0.667 CB 1.167 13 residues pruned to eliminate duplicates Z: 7 3.829 1.376 0.258 0.393 1.000 0.667 CB 1.012 7 residues pruned to eliminate duplicates Z: 6 4.810 1.459 0.629 0.478 1.000 0.600 CA 0.925 6 residues pruned to eliminate duplicates Z: 26 12.225 1.858 0.598 0.363 0.840 0.520 CB 1.135 26 residues pruned to eliminate duplicates Z: 13 7.929 1.750 0.530 0.304 0.750 0.333 CB 1.417 13 residues pruned to eliminate duplicates Z: 26 14.787 1.866 0.680 0.349 0.920 0.560 CB 1.208 26 residues pruned to eliminate duplicates Z: 16 12.355 1.882 0.498 0.455 0.933 0.533 CB 1.269 16 residues pruned to eliminate duplicates Z: 10 5.610 1.832 0.382 0.168 0.889 0.333 CB 1.244 10 residues pruned to eliminate duplicates Z: 9 6.495 1.855 0.434 0.236 0.875 0.125 CB 1.341 9 residues pruned to eliminate duplicates Z: 17 10.989 1.913 0.664 0.395 0.938 0.500 CB 1.029 17 residues pruned to eliminate duplicates Z: 22 14.172 1.799 0.643 0.428 0.952 0.571 CB 1.184 22 residues pruned to eliminate duplicates Z: 16 6.282 1.779 0.333 0.308 0.867 0.400 CB 0.977 16 residues pruned to eliminate duplicates Z: 20 10.926 1.797 0.554 0.373 0.947 0.368 CB 1.085 15 residues pruned to eliminate duplicates Z: 6 5.512 1.709 0.436 0.513 1.000 0.600 CB 0.992 6 residues pruned to eliminate duplicates Z: 17 8.159 1.801 0.421 0.319 1.000 0.625 CB 0.973 17 residues pruned to eliminate duplicates Z: 30 10.310 1.671 0.471 0.342 0.966 0.483 CB 0.958 30 residues pruned to eliminate duplicates Z: 31 11.724 1.709 0.577 0.351 0.867 0.500 CB 1.077 31 residues pruned to eliminate duplicates Z: 40 16.992 1.745 0.603 0.414 0.923 0.590 CB 1.153 43 residues pruned to eliminate duplicates Z: 6 7.267 1.791 0.800 0.338 1.000 0.200 CB 1.203 6 residues pruned to eliminate duplicates Z: 7 7.616 1.731 0.430 0.499 1.000 0.500 CB 1.258 7 residues pruned to eliminate duplicates Z: 22 10.243 1.788 0.533 0.379 0.952 0.667 CB 0.974 22 residues pruned to eliminate duplicates Z: 25 11.289 1.704 0.588 0.402 0.958 0.625 CB 0.985 25 residues pruned to eliminate duplicates Z: 56 15.589 1.724 0.393 0.423 0.891 0.600 CB 1.065 60 residues pruned to eliminate duplicates Z: 6 3.541 1.640 0.769 0.354 0.600 0.400 N 1.066 6 residues pruned to eliminate duplicates Z: 17 12.789 1.755 0.750 0.419 0.875 0.562 CB 1.294 17 residues pruned to eliminate duplicates Z: 18 10.126 1.715 0.396 0.406 0.941 0.588 CB 1.203 18 residues pruned to eliminate duplicates Z: 19 12.401 1.760 0.559 0.432 0.944 0.556 CB 1.209 19 residues pruned to eliminate duplicates Z: 17 11.182 1.756 0.601 0.410 0.938 0.688 CB 1.166 17 residues pruned to eliminate duplicates Z: 16 6.812 1.701 0.691 0.386 0.667 0.400 CB 1.035 28 residues pruned to eliminate duplicates Z: 6 2.411 1.820 0.082 0.443 1.000 0.800 CB 0.580 6 residues pruned to eliminate duplicates Z: 19 12.503 1.723 0.601 0.424 0.944 0.556 CB 1.224 19 residues pruned to eliminate duplicates Z: 18 11.975 1.793 0.708 0.360 0.941 0.471 CB 1.173 18 residues pruned to eliminate duplicates Z: 18 8.031 1.681 0.553 0.353 0.824 0.412 CB 1.062 18 residues pruned to eliminate duplicates Z: 18 11.015 1.784 0.584 0.378 0.882 0.412 CB 1.221 18 residues pruned to eliminate duplicates Z: 17 10.986 1.801 0.459 0.402 0.938 0.625 CB 1.236 17 residues pruned to eliminate duplicates Z: 18 9.417 1.771 0.632 0.412 0.765 0.588 CB 1.132 18 residues pruned to eliminate duplicates Z: 28 13.504 1.708 0.490 0.347 0.926 0.556 CB 1.302 28 residues pruned to eliminate duplicates Z: 31 14.815 1.741 0.609 0.354 0.933 0.500 CB 1.211 31 residues pruned to eliminate duplicates Z: 28 11.709 1.672 0.632 0.281 0.852 0.556 CB 1.241 28 residues pruned to eliminate duplicates Z: 24 10.660 1.699 0.558 0.314 0.783 0.478 CB 1.319 24 residues pruned to eliminate duplicates Z: 22 9.042 1.636 0.444 0.275 0.905 0.524 CB 1.191 22 residues pruned to eliminate duplicates Z: 34 15.314 1.763 0.645 0.363 0.848 0.485 CB 1.256 35 residues pruned to eliminate duplicates Z: 8 4.138 1.479 0.565 0.319 0.714 0.429 N 1.155 8 residues pruned to eliminate duplicates Z: 32 17.306 1.695 0.649 0.405 0.968 0.548 CB 1.269 36 residues pruned to eliminate duplicates Z: 6 4.719 1.403 0.670 0.449 1.000 0.800 N 0.950 6 residues pruned to eliminate duplicates Z: 34 15.822 1.765 0.580 0.344 0.939 0.576 CB 1.245 34 residues pruned to eliminate duplicates Z: 38 14.901 1.758 0.647 0.300 0.838 0.541 CB 1.263 38 residues pruned to eliminate duplicates Z: 20 7.415 1.756 0.476 0.222 0.789 0.421 CB 1.152 14 residues pruned to eliminate duplicates Z: 6 3.310 1.441 0.595 0.292 0.800 0.400 CB 1.017 6 residues pruned to eliminate duplicates Z: 11 8.546 1.658 0.922 0.538 0.900 0.800 CB 0.908 11 residues pruned to eliminate duplicates Z: 6 5.841 1.502 0.548 0.437 1.000 0.400 CB 1.199 4 residues pruned to eliminate duplicates Z: 7 3.977 1.518 0.467 0.453 0.667 0.667 CB 1.147 7 residues pruned to eliminate duplicates Z: 12 7.973 1.815 0.371 0.576 0.818 0.727 CB 1.097 12 residues pruned to eliminate duplicates Z: 13 7.645 1.816 0.167 0.498 0.917 0.750 CB 1.138 13 residues pruned to eliminate duplicates Z: 12 6.492 1.728 0.204 0.532 1.000 0.727 CB 0.912 12 residues pruned to eliminate duplicates Z: 14 7.156 1.749 0.293 0.527 0.923 0.615 CB 0.926 14 residues pruned to eliminate duplicates Z: 16 6.454 1.629 0.325 0.458 0.867 0.600 CB 0.930 16 residues pruned to eliminate duplicates Z: 24 10.663 1.720 0.376 0.512 0.870 0.609 CB 1.068 30 residues pruned to eliminate duplicates 7 1.711 1.156 0.806 0.307 0.667 0.667 N 0.622 ? Z: 6 3.961 1.358 0.618 0.307 1.000 0.400 C 0.999 6 0.899 0.945 0.575 0.409 0.800 0.400 CB 0.372 ? 6 1.604 1.108 0.678 0.377 1.000 0.800 N 0.440 ? Z: 13 12.032 1.737 0.265 0.776 1.000 0.833 CB 1.238 13 residues pruned to eliminate duplicates Z: 33 14.471 1.719 0.637 0.457 0.938 0.531 CB 1.014 23 residues pruned to eliminate duplicates Z: 13 15.071 1.694 0.406 0.888 1.000 1.000 CB 1.316 13 residues pruned to eliminate duplicates Z: 23 14.338 1.708 0.545 0.571 0.955 0.591 CB 1.133 23 residues pruned to eliminate duplicates Z: 12 20.406 1.829 0.690 0.834 1.000 1.000 CA 1.493 12 residues pruned to eliminate duplicates Z: 11 16.648 1.829 0.643 0.813 1.000 0.700 CB 1.334 11 residues pruned to eliminate duplicates Z: 23 13.502 1.726 0.646 0.558 0.909 0.500 CB 1.053 23 residues pruned to eliminate duplicates Z: 13 14.668 1.752 0.559 0.732 0.917 0.833 CB 1.373 13 residues pruned to eliminate duplicates Z: 14 14.162 1.665 0.757 0.735 0.923 0.615 CB 1.177 14 residues pruned to eliminate duplicates Z: 16 18.791 1.754 0.736 0.670 1.000 0.867 CB 1.361 12 residues pruned to eliminate duplicates Z: 12 17.873 1.755 0.580 0.891 1.000 0.909 CB 1.397 12 residues pruned to eliminate duplicates Z: 19 12.748 1.629 0.544 0.597 0.889 0.556 CB 1.225 19 residues pruned to eliminate duplicates Z: 15 3.354 1.391 0.409 0.281 0.643 0.143 CB 0.910 15 residues pruned to eliminate duplicates Z: 34 11.676 1.659 0.380 0.377 0.970 0.364 CB 1.044 36 residues pruned to eliminate duplicates Z: 6 4.610 1.453 0.235 0.574 1.000 0.600 N 1.069 6 residues pruned to eliminate duplicates Z: 7 2.205 1.738 0.015 0.202 0.667 0.167 N 1.090 7 residues pruned to eliminate duplicates Z: 12 5.659 1.670 0.539 0.290 0.727 0.364 CB 1.155 12 residues pruned to eliminate duplicates Z: 11 5.607 1.765 0.716 0.161 0.700 0.300 CB 1.266 11 residues pruned to eliminate duplicates Z: 10 5.958 1.789 0.385 0.252 0.778 0.444 CB 1.372 10 residues pruned to eliminate duplicates Z: 18 7.853 1.787 0.517 0.305 0.824 0.471 CB 1.060 18 residues pruned to eliminate duplicates Z: 21 11.984 1.772 0.702 0.340 0.900 0.400 CB 1.175 19 residues pruned to eliminate duplicates Z: 6 3.923 1.393 0.812 0.348 0.800 0.400 N 1.025 6 residues pruned to eliminate duplicates Z: 26 12.364 1.731 0.597 0.345 0.880 0.480 CB 1.202 26 residues pruned to eliminate duplicates Z: 6 4.492 1.433 0.990 0.243 0.800 0.400 C 1.186 6 residues pruned to eliminate duplicates Z: 22 10.379 1.764 0.659 0.259 0.810 0.381 CB 1.260 22 residues pruned to eliminate duplicates Z: 12 9.248 1.756 0.692 0.334 0.818 0.636 CB 1.375 12 residues pruned to eliminate duplicates Z: 12 7.854 1.783 0.398 0.442 0.909 0.455 CB 1.109 23 residues pruned to eliminate duplicates Z: 16 8.311 1.795 0.425 0.323 0.867 0.533 CB 1.175 16 residues pruned to eliminate duplicates Z: 10 4.000 1.601 0.349 0.282 0.889 0.333 CB 0.888 Z: 6 2.638 1.553 0.450 0.423 0.800 0.600 N 0.710 7 residues pruned to eliminate duplicates Z: 7 3.703 1.390 0.437 0.303 1.000 0.500 CB 0.942 7 residues pruned to eliminate duplicates Z: 38 13.270 1.652 0.552 0.417 0.865 0.595 CB 1.073 38 residues pruned to eliminate duplicates Z: 6 4.795 1.425 0.558 0.297 1.000 0.600 O 1.212 6 residues pruned to eliminate duplicates Z: 13 4.497 1.690 0.129 0.363 0.833 0.417 CB 0.947 13 residues pruned to eliminate duplicates Z: 9 6.985 1.743 0.406 0.329 1.000 0.500 CB 1.216 9 residues pruned to eliminate duplicates Z: 7 7.795 1.875 0.262 0.421 1.000 0.500 N 1.461 7 residues pruned to eliminate duplicates Z: 7 6.474 1.869 0.437 0.395 0.833 0.333 N 1.320 7 residues pruned to eliminate duplicates Z: 10 6.020 1.674 0.335 0.286 0.889 0.222 CB 1.285 10 residues pruned to eliminate duplicates Z: 18 6.351 1.655 0.266 0.415 0.765 0.471 CB 1.051 19 residues pruned to eliminate duplicates Z: 6 3.371 1.532 0.448 0.295 0.800 0.000 CB 1.068 6 residues pruned to eliminate duplicates Z: 9 5.978 1.680 0.361 0.532 0.875 0.500 CB 1.024 9 residues pruned to eliminate duplicates Z: 10 3.828 1.519 0.382 0.434 0.778 0.556 CB 0.837 10 residues pruned to eliminate duplicates Z: 12 4.815 1.688 0.127 0.496 0.818 0.636 CB 0.937 12 residues pruned to eliminate duplicates Z: 31 10.251 1.678 0.262 0.450 0.900 0.533 CB 1.034 31 residues pruned to eliminate duplicates Z: 6 4.085 1.306 0.909 0.428 1.000 0.400 CB 0.790 6 residues pruned to eliminate duplicates Z: 15 6.911 1.605 0.368 0.416 1.000 0.500 CB 0.918 15 residues pruned to eliminate duplicates Z: 8 3.962 1.798 0.074 0.360 0.714 0.571 CB 1.262 8 residues pruned to eliminate duplicates Z: 20 8.119 1.675 0.480 0.339 0.895 0.474 CB 1.000 20 residues pruned to eliminate duplicates Z: 16 6.874 1.651 0.239 0.489 0.867 0.533 N 1.012 16 residues pruned to eliminate duplicates Z: 15 6.637 1.707 0.428 0.338 0.857 0.429 CB 1.012 15 residues pruned to eliminate duplicates Z: 24 11.015 1.696 0.446 0.439 0.913 0.478 CB 1.093 24 residues pruned to eliminate duplicates Z: 20 8.010 1.752 0.322 0.318 0.842 0.316 CB 1.152 20 residues pruned to eliminate duplicates Z: 44 13.285 1.723 0.356 0.407 0.837 0.512 CB 1.142 44 residues pruned to eliminate duplicates Z: 21 10.516 1.714 0.488 0.374 0.850 0.400 CB 1.242 21 residues pruned to eliminate duplicates Z: 10 4.638 1.737 0.311 0.327 0.889 0.444 CB 0.923 10 residues pruned to eliminate duplicates Z: 11 4.090 1.720 0.161 0.351 0.800 0.400 CB 0.951 11 residues pruned to eliminate duplicates Z: 19 5.842 1.716 0.243 0.274 0.833 0.444 CB 1.001 19 residues pruned to eliminate duplicates Z: 15 6.171 1.561 0.348 0.337 0.929 0.500 CB 1.009 15 residues pruned to eliminate duplicates Z: 25 7.132 1.563 0.632 0.300 0.708 0.333 CB 1.007 25 residues pruned to eliminate duplicates Z: 44 11.341 1.713 0.297 0.357 0.814 0.442 CB 1.116 44 residues pruned to eliminate duplicates 8 1.884 1.499 0.223 0.219 0.571 0.000 CB 0.946 ? Z: 27 8.957 1.641 0.248 0.377 0.885 0.615 CB 1.106 27 residues pruned to eliminate duplicates Z: 22 9.634 1.783 0.359 0.466 0.857 0.476 CB 1.048 22 residues pruned to eliminate duplicates Z: 22 9.560 1.625 0.425 0.417 0.857 0.524 CB 1.146 22 residues pruned to eliminate duplicates Z: 22 9.767 1.787 0.339 0.475 0.810 0.619 CB 1.129 22 residues pruned to eliminate duplicates Z: 12 10.129 1.802 0.317 0.638 0.909 0.636 CB 1.244 12 residues pruned to eliminate duplicates Z: 9 6.971 1.893 0.746 0.465 0.625 0.375 CB 1.236 9 residues pruned to eliminate duplicates Z: 8 12.108 1.929 0.572 0.617 1.000 0.571 CB 1.351 8 residues pruned to eliminate duplicates Z: 21 9.610 1.760 0.414 0.441 0.800 0.600 CB 1.147 21 residues pruned to eliminate duplicates Z: 10 8.957 1.820 0.687 0.457 1.000 0.444 CB 1.016 Z: 6 3.753 1.487 0.527 0.298 0.800 0.400 N 1.158 6 residues pruned to eliminate duplicates Z: 13 7.931 1.606 0.722 0.336 0.750 0.500 O 1.320 15 residues pruned to eliminate duplicates Z: 6 8.143 1.779 0.790 0.540 1.000 0.800 N 1.100 6 residues pruned to eliminate duplicates Z: 15 5.936 1.748 0.779 0.459 0.786 0.571 CB 0.677 15 residues pruned to eliminate duplicates Z: 13 11.091 1.883 0.353 0.690 0.917 0.583 CB 1.152 13 residues pruned to eliminate duplicates Z: 12 12.664 1.924 0.506 0.676 0.909 0.636 CB 1.232 10 residues pruned to eliminate duplicates 6 1.931 1.229 0.251 0.407 1.000 0.600 N 0.619 ? Z: 9 8.895 1.572 0.588 0.628 0.875 0.625 CB 1.276 Z: 6 6.676 1.535 0.433 0.570 1.000 0.600 CA 1.269 6 residues pruned to eliminate duplicates Z: 18 11.306 1.889 0.381 0.531 0.941 0.706 CB 1.083 27 residues pruned to eliminate duplicates Z: 6 7.501 1.617 0.612 0.424 1.000 0.800 O 1.394 6 residues pruned to eliminate duplicates Z: 9 7.094 1.609 0.810 0.480 0.875 0.500 N 1.005 9 residues pruned to eliminate duplicates Z: 9 7.634 1.761 0.922 0.388 0.750 0.500 CB 1.197 9 residues pruned to eliminate duplicates Z: 9 8.168 1.657 1.132 0.446 0.750 0.500 CB 1.152 9 residues pruned to eliminate duplicates Z: 8 8.251 1.589 1.115 0.446 0.857 0.429 N 1.145 8 residues pruned to eliminate duplicates Z: 27 10.047 1.619 0.698 0.321 0.808 0.500 CB 1.080 27 residues pruned to eliminate duplicates Z: 24 9.266 1.664 0.605 0.246 0.826 0.522 CB 1.174 24 residues pruned to eliminate duplicates Z: 29 10.913 1.651 0.520 0.267 0.929 0.357 CB 1.154 61 residues pruned to eliminate duplicates Z: 8 4.614 1.457 0.369 0.415 0.714 0.714 O 1.337 8 residues pruned to eliminate duplicates Z: 9 7.839 1.896 0.408 0.299 1.000 0.750 CB 1.299 9 residues pruned to eliminate duplicates Z: 24 9.370 1.674 0.728 0.277 0.783 0.565 CB 1.111 24 residues pruned to eliminate duplicates Z: 17 9.160 1.653 0.593 0.312 0.938 0.438 CB 1.143 17 residues pruned to eliminate duplicates Z: 10 5.359 1.712 0.619 0.266 0.667 0.444 CB 1.262 10 residues pruned to eliminate duplicates Z: 28 12.547 1.662 0.571 0.387 0.889 0.481 CB 1.173 39 residues pruned to eliminate duplicates Z: 6 3.527 1.321 0.180 0.459 1.000 0.600 C 1.056 6 residues pruned to eliminate duplicates Z: 18 7.823 1.694 0.356 0.393 0.882 0.647 CB 1.048 18 residues pruned to eliminate duplicates Z: 48 17.900 1.739 0.563 0.521 0.915 0.660 CB 1.029 48 residues pruned to eliminate duplicates Z: 6 2.300 1.366 0.309 0.284 0.800 0.400 CA 0.917 6 residues pruned to eliminate duplicates Z: 14 8.895 1.643 0.508 0.526 0.923 0.846 CB 1.052 15 residues pruned to eliminate duplicates Z: 6 2.178 1.137 1.014 0.381 0.800 0.200 N 0.603 6 residues pruned to eliminate duplicates Z: 13 10.989 1.690 0.495 0.617 1.000 0.917 CB 1.124 13 residues pruned to eliminate duplicates Z: 14 10.999 1.620 0.642 0.524 0.923 0.846 CB 1.214 14 residues pruned to eliminate duplicates Z: 6 2.571 1.212 0.500 0.395 1.000 0.600 CB 0.707 Z: 8 6.033 1.526 0.501 0.647 0.857 0.714 CB 1.012 4 residues pruned to eliminate duplicates Z: 6 3.621 1.333 0.493 0.379 1.000 0.200 CA 0.926 Z: 6 4.160 1.573 0.913 0.423 0.800 0.400 CB 0.838 6 residues pruned to eliminate duplicates Z: 10 9.019 1.769 0.981 0.434 0.889 0.556 CB 1.034 18 residues pruned to eliminate duplicates Z: 8 5.156 1.399 0.802 0.371 0.857 0.571 O 1.035 8 residues pruned to eliminate duplicates Z: 25 10.558 1.724 0.630 0.469 0.792 0.583 CB 1.000 25 residues pruned to eliminate duplicates Z: 17 9.835 1.815 0.793 0.453 0.750 0.500 CB 1.057 14 residues pruned to eliminate duplicates Z: 9 5.981 1.455 0.909 0.294 0.875 0.250 N 1.096 10 residues pruned to eliminate duplicates Z: 6 2.776 1.439 0.930 0.100 0.800 0.200 CA 0.931 Z: 8 3.554 1.208 0.763 0.371 0.857 0.571 N 0.844 5 residues pruned to eliminate duplicates Z: 6 3.285 1.576 0.189 0.404 0.800 0.600 N 1.084 Z: 7 4.307 1.222 0.983 0.374 1.000 0.500 CB 0.830 Z: 7 2.619 1.010 0.713 0.476 1.000 0.833 CA 0.633 Z: 7 4.407 1.535 0.231 0.405 0.833 0.500 CA 1.262 Z: 7 3.511 1.417 0.292 0.389 0.833 0.500 N 1.057 7 residues pruned to eliminate duplicates Z: 15 9.313 1.694 0.315 0.415 0.929 0.286 CB 1.315 31 residues pruned to eliminate duplicates Z: 6 2.025 1.143 0.841 0.357 1.000 0.400 CA 0.503 6 residues pruned to eliminate duplicates Z: 12 5.749 1.603 0.196 0.599 0.909 0.545 CB 0.906 12 residues pruned to eliminate duplicates Z: 12 5.040 1.635 0.345 0.536 0.818 0.545 CB 0.816 12 residues pruned to eliminate duplicates Z: 13 5.462 1.713 0.232 0.487 0.833 0.333 CB 0.908 13 residues pruned to eliminate duplicates Z: 12 8.765 1.655 0.657 0.559 0.909 0.636 CB 1.001 12 residues pruned to eliminate duplicates Z: 11 4.880 1.642 0.500 0.490 0.800 0.500 CB 0.791 11 residues pruned to eliminate duplicates Z: 10 4.729 1.657 0.059 0.446 0.889 0.444 CB 1.068 10 residues pruned to eliminate duplicates Z: 9 6.258 1.632 0.334 0.634 1.000 0.750 CB 0.896 9 residues pruned to eliminate duplicates Z: 6 2.214 1.651 0.506 0.133 0.600 0.200 N 1.049 6 residues pruned to eliminate duplicates Z: 7 5.081 1.670 1.159 0.446 0.667 0.500 CB 0.913 7 residues pruned to eliminate duplicates Z: 6 4.170 1.713 0.833 0.562 0.600 0.400 CB 0.932 6 residues pruned to eliminate duplicates Z: 8 4.576 1.732 0.697 0.681 0.857 0.571 CB 0.581 6 residues pruned to eliminate duplicates Z: 7 4.592 1.254 0.904 0.525 1.000 0.667 CB 0.766 5 residues pruned to eliminate duplicates 6 1.870 1.041 0.611 0.623 0.800 0.400 N 0.555 ? 6 1.831 1.250 0.632 0.435 0.600 0.400 CB 0.716 ? Z: 8 6.394 1.476 0.397 0.514 1.000 0.714 CA 1.156 7 residues pruned to eliminate duplicates Z: 6 5.418 1.430 0.957 0.451 1.000 0.400 CB 0.910 6 residues pruned to eliminate duplicates Z: 20 9.315 1.711 0.473 0.335 0.947 0.579 CB 1.072 20 residues pruned to eliminate duplicates Z: 11 5.528 1.664 0.377 0.315 0.800 0.500 CB 1.169 11 residues pruned to eliminate duplicates Z: 13 4.954 1.688 0.338 0.287 0.833 0.417 CB 0.966 13 residues pruned to eliminate duplicates Z: 20 6.132 1.661 0.122 0.285 0.895 0.474 CB 1.075 20 residues pruned to eliminate duplicates Z: 9 4.763 1.687 0.293 0.298 0.750 0.375 CB 1.289 9 residues pruned to eliminate duplicates Z: 7 2.041 1.813 0.227 0.231 0.500 0.167 CB 1.025 7 residues pruned to eliminate duplicates Z: 20 5.266 1.528 0.300 0.244 0.789 0.579 CB 1.036 Z: 6 2.888 1.189 0.349 0.423 1.000 0.800 N 0.872 6 residues pruned to eliminate duplicates Z: 8 6.020 1.665 0.193 0.675 1.000 0.714 CB 0.975 Z: 7 3.329 1.460 0.364 0.454 0.833 0.333 CB 0.858 7 residues pruned to eliminate duplicates 6 1.915 1.429 0.257 0.277 0.600 0.400 O 1.023 ? Z: 6 2.631 1.333 0.607 0.439 0.800 0.600 CB 0.731 7 residues pruned to eliminate duplicates Z: 6 6.835 1.631 1.105 0.478 0.800 0.400 N 1.139 6 residues pruned to eliminate duplicates Z: 14 6.157 1.657 0.663 0.342 0.769 0.538 CB 0.957 14 residues pruned to eliminate duplicates Z: 10 6.998 1.752 0.220 0.468 0.889 0.556 CB 1.267 10 residues pruned to eliminate duplicates Z: 22 14.760 1.704 0.747 0.499 0.905 0.619 CB 1.197 28 residues pruned to eliminate duplicates Z: 23 16.427 1.861 0.619 0.554 0.909 0.682 CB 1.214 23 residues pruned to eliminate duplicates Z: 6 5.161 1.499 0.776 0.424 1.000 0.600 CB 0.938 6 residues pruned to eliminate duplicates Z: 23 12.192 1.830 0.519 0.490 0.864 0.545 CB 1.094 23 residues pruned to eliminate duplicates Z: 60 23.370 1.757 0.630 0.479 0.932 0.576 CB 1.164 85 residues pruned to eliminate duplicates Z: 6 4.318 1.414 0.684 0.425 1.000 0.600 CA 0.876 6 residues pruned to eliminate duplicates Z: 24 11.193 1.754 0.523 0.445 0.957 0.609 CB 0.966 24 residues pruned to eliminate duplicates Z: 13 9.425 1.741 0.617 0.547 0.917 0.583 CB 1.006 13 residues pruned to eliminate duplicates Z: 15 10.504 1.853 0.548 0.500 0.857 0.643 CB 1.142 15 residues pruned to eliminate duplicates Z: 20 10.659 1.766 0.543 0.445 0.842 0.579 CB 1.127 20 residues pruned to eliminate duplicates Z: 17 10.439 1.637 0.720 0.512 0.812 0.438 CB 1.127 17 residues pruned to eliminate duplicates Z: 25 15.274 1.842 0.734 0.501 0.875 0.667 CB 1.115 25 residues pruned to eliminate duplicates Z: 16 11.278 1.861 0.590 0.471 0.933 0.733 CB 1.086 16 residues pruned to eliminate duplicates Z: 17 11.975 1.810 0.577 0.396 0.938 0.500 CB 1.249 17 residues pruned to eliminate duplicates Z: 22 14.335 1.786 0.947 0.523 0.952 0.619 CB 0.923 22 residues pruned to eliminate duplicates Z: 28 10.740 1.719 0.612 0.416 0.926 0.556 CB 0.879 28 residues pruned to eliminate duplicates Z: 26 15.854 1.838 0.608 0.424 0.960 0.640 CB 1.210 26 residues pruned to eliminate duplicates Z: 25 16.198 1.794 0.835 0.460 0.917 0.625 CB 1.142 25 residues pruned to eliminate duplicates Z: 27 17.269 1.818 0.790 0.488 0.962 0.654 CB 1.096 27 residues pruned to eliminate duplicates Z: 33 18.182 1.790 0.683 0.413 0.969 0.625 CB 1.207 33 residues pruned to eliminate duplicates Z: 26 13.916 1.838 0.536 0.423 0.880 0.480 CB 1.214 26 residues pruned to eliminate duplicates Z: 30 16.305 1.863 0.588 0.432 0.931 0.621 CB 1.180 30 residues pruned to eliminate duplicates Z: 31 18.253 1.847 0.821 0.448 0.900 0.567 CB 1.162 31 residues pruned to eliminate duplicates Z: 26 17.066 1.816 0.729 0.584 0.920 0.720 CB 1.090 26 residues pruned to eliminate duplicates Z: 18 14.937 1.809 0.583 0.517 1.000 0.706 CB 1.244 18 residues pruned to eliminate duplicates Z: 34 21.660 1.831 0.805 0.537 0.909 0.606 CB 1.210 35 residues pruned to eliminate duplicates Z: 6 2.929 1.450 0.649 0.300 0.800 0.200 CA 0.856 6 residues pruned to eliminate duplicates Z: 10 8.346 1.829 0.514 0.334 1.000 0.889 CB 1.205 10 residues pruned to eliminate duplicates Z: 13 7.161 1.706 0.694 0.354 0.833 0.583 CB 1.005 13 residues pruned to eliminate duplicates Z: 11 9.723 1.703 0.752 0.376 0.900 0.500 CB 1.307 11 residues pruned to eliminate duplicates Z: 15 6.339 1.657 0.539 0.308 0.786 0.429 CB 1.047 10 residues pruned to eliminate duplicates Z: 6 3.905 1.580 0.570 0.327 0.800 0.000 N 1.065 6 residues pruned to eliminate duplicates Z: 18 16.964 1.823 0.789 0.500 0.941 0.353 CB 1.340 65 residues pruned to eliminate duplicates Z: 7 4.865 1.475 0.284 0.353 1.000 0.667 CA 1.229 7 residues pruned to eliminate duplicates Z: 23 12.539 1.665 0.698 0.387 0.864 0.500 CB 1.235 23 residues pruned to eliminate duplicates Z: 23 11.321 1.738 0.604 0.408 0.864 0.545 CB 1.104 23 residues pruned to eliminate duplicates Z: 16 16.105 1.806 0.884 0.555 0.933 0.667 CB 1.241 16 residues pruned to eliminate duplicates Z: 16 11.085 1.847 0.615 0.398 0.800 0.400 CB 1.336 16 residues pruned to eliminate duplicates Z: 14 10.035 1.807 0.523 0.419 0.923 0.462 CB 1.192 14 residues pruned to eliminate duplicates Z: 14 10.629 1.863 0.676 0.455 0.846 0.385 CB 1.169 14 residues pruned to eliminate duplicates Z: 15 10.538 1.820 0.610 0.433 0.857 0.500 CB 1.202 15 residues pruned to eliminate duplicates Z: 13 14.050 1.854 0.854 0.579 0.917 0.833 CB 1.193 13 residues pruned to eliminate duplicates Z: 15 7.781 1.833 0.470 0.377 0.786 0.571 CB 1.121 15 residues pruned to eliminate duplicates Z: 17 12.062 1.798 0.728 0.511 0.875 0.625 CB 1.098 17 residues pruned to eliminate duplicates Z: 13 6.180 1.792 0.317 0.293 0.833 0.333 CB 1.144 13 residues pruned to eliminate duplicates Z: 12 5.874 1.743 0.298 0.295 0.909 0.455 CB 1.083 12 residues pruned to eliminate duplicates Z: 10 7.947 1.928 0.400 0.227 1.000 0.444 CB 1.351 10 residues pruned to eliminate duplicates Z: 10 8.617 1.875 0.518 0.267 0.889 0.333 CB 1.480 10 residues pruned to eliminate duplicates Z: 9 7.830 1.971 0.573 0.315 0.750 0.500 CB 1.460 9 residues pruned to eliminate duplicates Z: 13 9.883 1.878 0.480 0.370 0.917 0.583 CB 1.287 13 residues pruned to eliminate duplicates Z: 28 17.252 1.857 0.690 0.379 0.852 0.630 CB 1.413 28 residues pruned to eliminate duplicates Z: 31 11.060 1.747 0.424 0.350 0.767 0.467 CB 1.245 31 residues pruned to eliminate duplicates Z: 27 16.975 1.883 0.545 0.399 0.962 0.500 CB 1.324 27 residues pruned to eliminate duplicates Z: 35 16.398 1.782 0.691 0.330 0.824 0.500 CB 1.365 35 residues pruned to eliminate duplicates Z: 6 4.619 1.483 0.390 0.447 1.000 0.800 CA 1.058 6 residues pruned to eliminate duplicates Z: 18 14.702 1.828 0.705 0.506 0.824 0.706 CB 1.381 18 residues pruned to eliminate duplicates Z: 25 16.512 1.891 0.748 0.445 0.792 0.625 CB 1.362 25 residues pruned to eliminate duplicates Z: 13 15.982 1.921 0.740 0.513 0.917 0.500 CB 1.487 14 residues pruned to eliminate duplicates Z: 6 3.833 1.437 0.835 0.340 0.800 0.400 N 0.967 Z: 8 8.183 1.490 0.450 0.681 1.000 0.571 CA 1.213 8 residues pruned to eliminate duplicates Z: 18 11.086 1.723 0.442 0.458 0.941 0.765 CB 1.200 18 residues pruned to eliminate duplicates Z: 15 9.953 1.743 0.297 0.497 0.929 0.786 CA 1.271 15 residues pruned to eliminate duplicates Z: 15 9.222 1.717 0.393 0.369 0.929 0.500 CB 1.276 15 residues pruned to eliminate duplicates Z: 21 10.108 1.631 0.457 0.455 0.900 0.650 CB 1.107 21 residues pruned to eliminate duplicates Z: 21 7.502 1.639 0.283 0.374 0.850 0.500 CB 1.074 21 residues pruned to eliminate duplicates Z: 20 10.747 1.662 0.510 0.424 0.842 0.684 CB 1.261 20 residues pruned to eliminate duplicates Z: 16 9.655 1.712 0.411 0.477 0.933 0.667 CB 1.131 16 residues pruned to eliminate duplicates Z: 21 10.092 1.630 0.513 0.449 0.850 0.550 CB 1.134 21 residues pruned to eliminate duplicates Z: 19 10.672 1.650 0.515 0.536 0.833 0.556 CB 1.166 19 residues pruned to eliminate duplicates Z: 21 10.515 1.681 0.404 0.518 0.850 0.650 CB 1.151 21 residues pruned to eliminate duplicates Z: 19 10.869 1.691 0.360 0.555 0.944 0.556 CB 1.118 19 residues pruned to eliminate duplicates Z: 19 10.884 1.701 0.382 0.493 0.889 0.667 CB 1.236 19 residues pruned to eliminate duplicates Z: 19 11.018 1.711 0.480 0.502 0.889 0.556 CB 1.152 19 residues pruned to eliminate duplicates Z: 6 2.363 1.400 0.757 0.267 0.600 0.200 CB 0.933 Z: 6 3.807 1.372 0.977 0.352 0.800 0.000 N 0.922 5 residues pruned to eliminate duplicates Z: 7 5.759 1.560 0.526 0.512 0.833 0.500 CB 1.171 5 residues pruned to eliminate duplicates Z: 6 6.038 1.507 0.552 0.480 1.000 0.800 O 1.177 6 residues pruned to eliminate duplicates Z: 7 4.719 1.714 0.167 0.337 1.000 0.167 CB 1.150 7 residues pruned to eliminate duplicates Z: 6 3.146 1.715 0.146 0.249 0.800 0.200 CB 1.194 6 residues pruned to eliminate duplicates Z: 17 6.333 1.725 0.131 0.393 0.812 0.500 CB 1.119 17 residues pruned to eliminate duplicates Z: 25 8.916 1.699 0.425 0.312 0.792 0.417 CB 1.170 25 residues pruned to eliminate duplicates Z: 10 6.234 1.539 0.489 0.554 0.889 0.667 CB 0.968 10 residues pruned to eliminate duplicates Z: 27 10.725 1.755 0.477 0.390 0.846 0.500 CB 1.077 27 residues pruned to eliminate duplicates Z: 14 8.131 1.735 0.375 0.400 0.923 0.538 CB 1.138 14 residues pruned to eliminate duplicates Z: 16 8.808 1.700 0.490 0.373 0.867 0.600 CB 1.186 16 residues pruned to eliminate duplicates Z: 29 10.739 1.737 0.307 0.357 0.929 0.429 CB 1.123 29 residues pruned to eliminate duplicates Z: 18 7.385 1.715 0.163 0.434 0.824 0.471 CB 1.167 18 residues pruned to eliminate duplicates Z: 15 8.136 1.793 0.153 0.455 0.929 0.429 CB 1.186 15 residues pruned to eliminate duplicates Z: 38 9.279 1.660 0.212 0.406 0.946 0.459 CB 0.885 38 residues pruned to eliminate duplicates Z: 24 8.363 1.726 0.321 0.345 0.826 0.348 CB 1.095 24 residues pruned to eliminate duplicates Z: 9 4.250 1.826 0.217 0.319 0.875 0.250 CB 0.944 9 residues pruned to eliminate duplicates Z: 11 3.621 1.806 0.124 0.348 0.600 0.400 CB 1.109 11 residues pruned to eliminate duplicates Z: 6 3.925 1.887 0.096 0.280 0.800 0.400 CB 1.359 6 residues pruned to eliminate duplicates Z: 12 6.317 1.789 0.494 0.390 0.818 0.455 CB 0.979 12 residues pruned to eliminate duplicates Z: 15 5.721 1.772 0.289 0.326 0.857 0.429 CB 0.946 15 residues pruned to eliminate duplicates Z: 16 4.868 1.782 0.285 0.306 0.867 0.400 CB 0.786 16 residues pruned to eliminate duplicates Z: 10 4.208 1.879 0.355 0.255 0.778 0.444 CB 0.938 10 residues pruned to eliminate duplicates Z: 20 7.312 1.746 0.240 0.362 0.895 0.474 CB 1.005 20 residues pruned to eliminate duplicates Z: 20 7.841 1.760 0.327 0.266 0.842 0.421 CB 1.194 20 residues pruned to eliminate duplicates Z: 19 7.264 1.746 0.398 0.316 0.778 0.333 CB 1.104 19 residues pruned to eliminate duplicates Z: 14 6.364 1.674 0.308 0.469 0.846 0.615 CB 0.983 14 residues pruned to eliminate duplicates Z: 11 2.687 1.660 0.183 0.398 0.700 0.400 CB 0.689 11 residues pruned to eliminate duplicates Z: 15 5.631 1.691 0.275 0.485 0.786 0.429 CB 0.902 15 residues pruned to eliminate duplicates Z: 30 9.655 1.753 0.349 0.437 0.862 0.414 CB 0.938 30 residues pruned to eliminate duplicates Z: 20 8.245 1.741 0.359 0.378 0.842 0.474 CB 1.081 20 residues pruned to eliminate duplicates Z: 13 7.016 1.757 0.580 0.483 0.750 0.500 CB 0.989 13 residues pruned to eliminate duplicates Z: 10 9.000 1.722 0.708 0.490 0.889 0.778 CB 1.159 10 residues pruned to eliminate duplicates Z: 9 8.350 1.747 0.648 0.593 0.875 0.500 CB 1.072 9 residues pruned to eliminate duplicates Z: 7 3.784 1.268 1.025 0.279 0.833 0.333 N 0.927 7 residues pruned to eliminate duplicates Z: 10 7.693 1.712 0.718 0.440 0.889 0.556 CB 1.044 10 residues pruned to eliminate duplicates Z: 12 9.226 1.638 0.881 0.396 0.818 0.545 CB 1.232 12 residues pruned to eliminate duplicates Z: 7 5.367 1.494 0.459 0.575 0.833 0.333 CB 1.121 7 residues pruned to eliminate duplicates Z: 7 6.485 1.666 0.483 0.624 0.833 0.500 CB 1.144 8 residues pruned to eliminate duplicates Z: 6 3.424 1.257 0.517 0.516 1.000 0.600 N 0.790 Z: 6 3.293 1.339 0.595 0.297 0.800 0.600 CA 1.081 Z: 6 3.379 1.251 0.152 0.557 1.000 0.600 CA 0.992 6 residues pruned to eliminate duplicates Z: 6 3.946 1.654 0.276 0.312 1.000 0.800 CB 1.030 6 residues pruned to eliminate duplicates Z: 9 3.707 1.503 0.276 0.254 0.875 0.250 N 1.035 9 residues pruned to eliminate duplicates Z: 9 4.450 1.540 0.374 0.327 0.875 0.500 CB 1.027 9 residues pruned to eliminate duplicates Z: 7 6.354 1.654 0.494 0.525 0.833 0.667 CA 1.230 7 residues pruned to eliminate duplicates Z: 8 6.297 1.653 0.565 0.488 0.714 0.714 CB 1.304 8 residues pruned to eliminate duplicates Z: 15 7.043 1.681 0.413 0.382 0.714 0.571 CB 1.258 15 residues pruned to eliminate duplicates Z: 15 6.849 1.621 0.324 0.382 0.786 0.643 CB 1.231 15 residues pruned to eliminate duplicates Z: 16 7.466 1.607 0.397 0.405 0.800 0.533 CB 1.186 16 residues pruned to eliminate duplicates Z: 11 4.300 1.629 0.364 0.486 0.700 0.500 CB 0.887 11 residues pruned to eliminate duplicates Z: 16 6.249 1.642 0.274 0.418 0.733 0.467 CB 1.146 16 residues pruned to eliminate duplicates Z: 26 7.310 1.647 0.207 0.383 0.880 0.480 CB 0.946 34 residues pruned to eliminate duplicates Z: 6 2.571 1.186 0.464 0.349 1.000 0.800 O 0.780 Z: 8 3.300 1.433 0.448 0.415 0.857 0.571 CB 0.767 8 residues pruned to eliminate duplicates Z: 13 10.260 1.670 0.482 0.564 0.917 0.583 CB 1.227 13 residues pruned to eliminate duplicates Z: 37 11.597 1.645 0.499 0.360 0.861 0.528 CB 1.058 37 residues pruned to eliminate duplicates Z: 29 13.218 1.749 0.559 0.424 0.929 0.500 CB 1.068 29 residues pruned to eliminate duplicates Z: 21 10.175 1.633 0.509 0.376 1.000 0.500 CB 1.054 21 residues pruned to eliminate duplicates Z: 30 12.426 1.692 0.441 0.379 0.897 0.552 CB 1.201 30 residues pruned to eliminate duplicates Z: 30 13.116 1.733 0.511 0.379 0.966 0.586 CB 1.095 30 residues pruned to eliminate duplicates Z: 18 11.328 1.701 0.575 0.475 0.882 0.529 CB 1.192 18 residues pruned to eliminate duplicates Z: 8 3.966 1.457 0.473 0.295 0.714 0.429 CA 1.231 Z: 6 2.818 1.578 0.515 0.261 0.600 0.200 CB 1.155 14 residues pruned to eliminate duplicates Z: 26 11.700 1.768 0.529 0.395 0.880 0.640 CB 1.100 26 residues pruned to eliminate duplicates Z: 25 11.205 1.737 0.524 0.405 0.917 0.708 CB 1.042 25 residues pruned to eliminate duplicates Z: 28 11.788 1.702 0.473 0.382 0.963 0.630 CB 1.066 28 residues pruned to eliminate duplicates Z: 28 14.615 1.742 0.725 0.405 1.000 0.630 CB 1.034 28 residues pruned to eliminate duplicates Z: 28 10.715 1.734 0.472 0.356 0.889 0.519 CB 1.062 28 residues pruned to eliminate duplicates Z: 28 12.009 1.739 0.392 0.367 0.963 0.630 CB 1.142 28 residues pruned to eliminate duplicates Z: 17 6.161 1.689 0.199 0.385 0.938 0.500 CB 0.917 17 residues pruned to eliminate duplicates Z: 15 8.258 1.815 0.667 0.290 1.000 0.571 CB 0.923 15 residues pruned to eliminate duplicates Z: 20 6.875 1.651 0.209 0.391 0.842 0.526 CB 1.053 20 residues pruned to eliminate duplicates Z: 18 7.759 1.662 0.709 0.299 0.882 0.471 CB 0.940 18 residues pruned to eliminate duplicates Z: 14 5.564 1.677 0.251 0.395 0.923 0.615 CB 0.890 14 residues pruned to eliminate duplicates Z: 43 14.235 1.693 0.574 0.400 0.929 0.500 CB 0.986 51 residues pruned to eliminate duplicates Z: 7 4.552 1.263 0.619 0.471 1.000 0.500 CB 0.937 7 residues pruned to eliminate duplicates Z: 10 6.650 1.431 0.625 0.530 0.889 0.778 CB 1.041 Z: 6 2.817 1.378 0.235 0.294 0.800 0.400 N 1.165 6 residues pruned to eliminate duplicates Z: 26 11.681 1.745 0.431 0.450 0.920 0.720 CB 1.071 26 residues pruned to eliminate duplicates Z: 21 9.238 1.604 0.391 0.425 0.900 0.700 CB 1.111 21 residues pruned to eliminate duplicates Z: 8 3.386 1.539 0.258 0.160 0.857 0.714 CB 1.167 8 residues pruned to eliminate duplicates Z: 19 10.109 1.740 0.380 0.360 0.889 0.556 CB 1.298 19 residues pruned to eliminate duplicates Z: 21 10.590 1.676 0.335 0.476 0.950 0.550 CB 1.141 21 residues pruned to eliminate duplicates Z: 6 4.950 1.362 1.146 0.382 1.000 0.600 N 0.859 6 residues pruned to eliminate duplicates Z: 11 10.279 1.776 0.485 0.468 1.000 0.600 CB 1.273 11 residues pruned to eliminate duplicates Z: 12 9.168 1.672 0.681 0.495 0.909 0.545 CB 1.087 12 residues pruned to eliminate duplicates Z: 11 10.798 1.786 0.381 0.506 1.000 0.600 CB 1.375 11 residues pruned to eliminate duplicates Z: 32 8.008 1.572 0.323 0.381 0.742 0.516 CB 1.059 32 residues pruned to eliminate duplicates Z: 6 2.953 1.544 0.449 0.364 0.800 0.400 CA 0.854 6 residues pruned to eliminate duplicates Z: 12 8.364 1.390 0.512 0.639 1.000 0.455 CA 1.053 19 residues pruned to eliminate duplicates Z: 6 5.324 1.438 0.563 0.453 1.000 0.600 CA 1.112 Z: 6 3.211 1.320 0.625 0.246 1.000 0.200 N 0.897 Z: 8 6.629 1.461 1.365 0.523 0.857 0.286 CB 0.827 8 residues pruned to eliminate duplicates Z: 8 5.210 1.698 0.952 0.400 0.714 0.714 CB 0.924 8 residues pruned to eliminate duplicates Z: 10 11.997 1.869 1.083 0.496 0.889 0.556 CB 1.161 9 residues pruned to eliminate duplicates 6 1.451 1.492 0.572 0.304 0.600 0.400 CB 0.573 ? 6 1.819 1.369 0.568 0.100 0.600 0.200 N 1.053 ? Z: 6 3.792 1.385 0.122 0.571 1.000 0.600 CB 1.019 6 residues pruned to eliminate duplicates Z: 14 8.929 1.748 0.350 0.387 1.000 0.462 CB 1.184 14 residues pruned to eliminate duplicates Z: 21 12.013 1.731 0.520 0.530 0.950 0.700 CB 1.044 21 residues pruned to eliminate duplicates Z: 13 11.068 1.735 0.568 0.527 1.000 0.667 CB 1.144 13 residues pruned to eliminate duplicates Z: 22 12.119 1.737 0.651 0.476 0.952 0.667 CB 0.992 22 residues pruned to eliminate duplicates Z: 12 8.457 1.710 0.318 0.531 1.000 0.636 CB 1.098 12 residues pruned to eliminate duplicates Z: 20 8.633 1.628 0.413 0.356 0.947 0.421 CB 1.061 20 residues pruned to eliminate duplicates Z: 24 9.282 1.683 0.433 0.439 0.870 0.609 CB 0.983 24 residues pruned to eliminate duplicates Z: 23 7.729 1.694 0.331 0.392 0.864 0.455 CB 0.948 23 residues pruned to eliminate duplicates Z: 13 8.293 1.736 0.501 0.426 1.000 0.583 CB 0.992 13 residues pruned to eliminate duplicates Z: 15 9.845 1.610 0.852 0.457 0.857 0.429 CB 1.076 15 residues pruned to eliminate duplicates Z: 23 12.378 1.653 0.731 0.408 0.955 0.682 CB 1.064 23 residues pruned to eliminate duplicates Z: 17 15.687 1.695 0.816 0.535 0.938 0.562 CB 1.313 17 residues pruned to eliminate duplicates Z: 18 12.074 1.671 0.868 0.513 0.882 0.706 CB 1.050 18 residues pruned to eliminate duplicates Z: 35 17.089 1.754 0.748 0.517 0.941 0.588 CB 0.998 35 residues pruned to eliminate duplicates Z: 6 2.365 1.301 0.398 0.405 0.800 0.400 CA 0.803 6 residues pruned to eliminate duplicates Z: 7 13.461 1.678 0.925 0.755 1.000 0.833 CB 1.355 7 residues pruned to eliminate duplicates Z: 23 13.793 1.760 0.645 0.522 0.818 0.500 CB 1.215 27 residues pruned to eliminate duplicates Z: 6 2.698 1.322 0.163 0.451 1.000 0.600 N 0.824 Z: 6 3.379 1.263 0.973 0.416 0.800 0.200 N 0.828 6 residues pruned to eliminate duplicates Z: 14 8.167 1.764 0.550 0.378 0.846 0.385 CB 1.115 14 residues pruned to eliminate duplicates Z: 22 9.783 1.716 0.532 0.411 0.810 0.476 CB 1.100 22 residues pruned to eliminate duplicates Z: 10 6.755 1.947 0.376 0.478 0.778 0.444 CB 1.105 10 residues pruned to eliminate duplicates Z: 11 7.627 1.803 0.620 0.447 0.900 0.500 CB 0.970 11 residues pruned to eliminate duplicates Z: 21 14.711 1.796 0.394 0.658 0.950 0.600 CB 1.194 21 residues pruned to eliminate duplicates Z: 32 17.829 1.769 0.647 0.483 0.903 0.484 CB 1.238 30 residues pruned to eliminate duplicates Z: 10 15.194 1.758 0.424 0.887 1.000 0.889 N 1.459 10 residues pruned to eliminate duplicates Z: 30 16.980 1.771 0.483 0.585 1.000 0.724 CB 1.106 28 residues pruned to eliminate duplicates Z: 13 13.755 1.734 0.460 0.812 0.833 0.750 N 1.435 16 residues pruned to eliminate duplicates Z: 12 14.318 1.744 0.308 0.852 0.909 0.818 CB 1.539 12 residues pruned to eliminate duplicates Z: 25 14.420 1.798 0.467 0.595 0.792 0.583 CB 1.287 25 residues pruned to eliminate duplicates Z: 33 15.776 1.758 0.623 0.577 0.844 0.625 CB 1.075 33 residues pruned to eliminate duplicates Z: 26 15.603 1.754 0.400 0.613 0.920 0.640 CB 1.241 26 residues pruned to eliminate duplicates Z: 25 16.646 1.772 0.420 0.603 0.917 0.667 CB 1.335 25 residues pruned to eliminate duplicates Z: 33 16.939 1.730 0.476 0.536 0.938 0.562 CB 1.208 33 residues pruned to eliminate duplicates Z: 6 4.445 1.432 0.551 0.455 1.000 0.800 N 0.937 6 1.444 1.310 0.684 0.335 0.600 0.400 CB 0.584 ? Z: 12 11.157 1.617 0.742 0.867 0.909 0.727 CB 0.961 12 residues pruned to eliminate duplicates Z: 6 3.639 1.474 0.590 0.648 0.800 0.400 CB 0.756 6 residues pruned to eliminate duplicates Z: 14 6.594 1.499 0.470 0.467 0.769 0.462 CB 1.115 14 residues pruned to eliminate duplicates Z: 25 13.257 1.607 0.561 0.574 0.958 0.583 CB 1.049 24 residues pruned to eliminate duplicates Z: 10 14.264 1.643 0.713 0.890 1.000 0.667 CB 1.216 10 residues pruned to eliminate duplicates Z: 12 15.144 1.706 0.800 0.683 1.000 0.364 CB 1.257 14 residues pruned to eliminate duplicates Z: 12 14.927 1.661 0.901 0.789 0.909 0.455 CB 1.216 12 residues pruned to eliminate duplicates Z: 12 14.267 1.682 0.874 0.790 0.909 0.727 N 1.164 12 residues pruned to eliminate duplicates Z: 14 16.671 1.715 1.011 0.692 0.923 0.692 CB 1.219 13 residues pruned to eliminate duplicates Z: 13 14.886 1.639 0.736 0.854 1.000 0.667 N 1.116 13 residues pruned to eliminate duplicates Z: 13 13.027 1.683 0.636 0.833 1.000 0.917 CB 1.024 13 residues pruned to eliminate duplicates Z: 18 14.081 1.663 0.765 0.729 0.941 0.824 CB 1.006 18 residues pruned to eliminate duplicates Z: 19 11.205 1.500 0.473 0.656 0.944 0.722 CB 1.094 15 residues pruned to eliminate duplicates Z: 14 13.506 1.620 0.659 0.826 1.000 0.769 CB 1.051 14 residues pruned to eliminate duplicates Z: 17 12.962 1.604 0.543 0.633 1.000 0.750 CB 1.156 18 residues pruned to eliminate duplicates Z: 14 9.527 1.529 0.655 0.773 1.000 0.692 CB 0.821 14 residues pruned to eliminate duplicates Z: 17 14.735 1.604 0.574 0.672 1.000 0.750 CB 1.245 17 residues pruned to eliminate duplicates Z: 13 14.342 1.628 0.834 0.893 1.000 0.500 CB 0.995 13 residues pruned to eliminate duplicates Z: 15 11.797 1.607 0.636 0.648 0.857 0.571 CB 1.219 15 residues pruned to eliminate duplicates Z: 15 13.818 1.550 0.720 0.882 1.000 0.714 CB 1.002 14 residues pruned to eliminate duplicates Z: 8 7.560 1.459 0.461 0.851 1.000 1.000 CB 0.992 8 residues pruned to eliminate duplicates Z: 14 6.862 1.370 0.696 0.517 0.846 0.385 CB 0.952 14 residues pruned to eliminate duplicates Z: 16 11.355 1.552 0.630 0.647 0.867 0.667 CB 1.167 16 residues pruned to eliminate duplicates Z: 13 14.528 1.737 0.771 0.737 0.917 0.500 CB 1.202 13 residues pruned to eliminate duplicates Z: 6 5.891 1.528 0.918 0.661 1.000 0.800 CB 0.774 Z: 6 2.080 1.470 0.162 0.264 0.800 0.400 N 0.891 6 residues pruned to eliminate duplicates Z: 16 9.737 1.620 0.500 0.496 0.800 0.533 CB 1.298 16 residues pruned to eliminate duplicates Z: 36 16.484 1.773 0.659 0.423 0.886 0.600 CB 1.158 48 residues pruned to eliminate duplicates Z: 7 2.312 1.562 0.349 0.260 0.500 0.167 O 1.179 7 residues pruned to eliminate duplicates Z: 30 15.026 1.753 0.789 0.422 0.862 0.690 CB 1.120 30 residues pruned to eliminate duplicates Z: 6 3.217 1.694 0.628 0.238 0.800 0.400 CB 0.883 6 residues pruned to eliminate duplicates Z: 36 18.909 1.785 0.694 0.448 0.914 0.571 CB 1.220 36 residues pruned to eliminate duplicates Z: 7 4.268 1.479 0.599 0.441 0.833 0.500 CB 0.940 7 residues pruned to eliminate duplicates Z: 28 17.481 1.766 0.603 0.454 0.963 0.593 CB 1.295 28 residues pruned to eliminate duplicates Z: 20 10.052 1.767 0.329 0.444 0.895 0.526 CB 1.162 20 residues pruned to eliminate duplicates Z: 21 11.348 1.744 0.537 0.424 0.850 0.500 CB 1.205 21 residues pruned to eliminate duplicates Z: 44 18.273 1.779 0.536 0.461 0.860 0.558 CB 1.233 44 residues pruned to eliminate duplicates Z: 20 12.909 1.762 0.619 0.414 0.947 0.632 CB 1.199 20 residues pruned to eliminate duplicates Z: 13 8.644 1.755 0.579 0.386 0.833 0.500 CB 1.219 13 residues pruned to eliminate duplicates Z: 10 9.029 1.800 0.668 0.551 1.000 0.556 CB 0.954 10 residues pruned to eliminate duplicates Z: 44 15.410 1.756 0.635 0.331 0.814 0.512 CB 1.210 44 residues pruned to eliminate duplicates Z: 16 10.995 1.763 0.367 0.529 0.933 0.467 CB 1.226 15 residues pruned to eliminate duplicates Z: 6 2.333 1.380 0.656 0.389 0.800 0.400 CB 0.642 6 residues pruned to eliminate duplicates Z: 11 4.111 1.779 0.105 0.419 0.800 0.500 CB 0.900 11 residues pruned to eliminate duplicates Z: 15 10.238 1.760 0.310 0.507 1.000 0.571 CB 1.178 15 residues pruned to eliminate duplicates Z: 6 2.460 1.226 0.729 0.296 0.800 0.600 N 0.814 6 residues pruned to eliminate duplicates Z: 7 6.592 1.661 0.413 0.557 1.000 0.667 CB 1.084 7 residues pruned to eliminate duplicates Z: 13 6.761 1.740 0.126 0.459 0.833 0.417 CB 1.247 13 residues pruned to eliminate duplicates Z: 9 4.095 1.515 0.560 0.495 0.750 0.500 CB 0.821 9 residues pruned to eliminate duplicates Z: 11 6.704 1.857 0.495 0.374 0.700 0.500 CB 1.248 11 residues pruned to eliminate duplicates Z: 12 8.856 1.789 0.669 0.457 0.727 0.636 CB 1.286 12 residues pruned to eliminate duplicates Z: 6 2.342 1.677 0.493 0.328 0.600 0.200 CB 0.842 6 residues pruned to eliminate duplicates Z: 20 10.197 1.715 0.553 0.469 0.789 0.579 CB 1.148 19 residues pruned to eliminate duplicates Z: 7 9.126 1.539 1.240 0.493 1.000 0.167 N 1.089 7 residues pruned to eliminate duplicates Z: 45 17.688 1.791 0.534 0.419 0.909 0.591 CB 1.162 45 residues pruned to eliminate duplicates Z: 25 11.084 1.842 0.418 0.399 0.958 0.583 CB 1.005 25 residues pruned to eliminate duplicates Z: 26 11.034 1.849 0.467 0.453 0.880 0.720 CB 0.971 26 residues pruned to eliminate duplicates Z: 25 8.647 1.868 0.341 0.355 0.875 0.583 CB 0.942 25 residues pruned to eliminate duplicates Z: 38 11.307 1.779 0.386 0.382 0.838 0.459 CB 1.020 38 residues pruned to eliminate duplicates Z: 41 18.985 1.786 0.613 0.457 0.950 0.650 CB 1.146 41 residues pruned to eliminate duplicates Z: 22 10.034 1.750 0.504 0.235 0.952 0.429 CB 1.189 22 residues pruned to eliminate duplicates Z: 22 12.078 1.835 0.619 0.432 0.905 0.571 CB 1.051 22 residues pruned to eliminate duplicates Z: 28 11.462 1.758 0.562 0.341 0.889 0.519 CB 1.075 28 residues pruned to eliminate duplicates Z: 17 5.278 1.624 0.342 0.219 0.812 0.188 CB 1.037 17 residues pruned to eliminate duplicates Z: 32 11.455 1.745 0.733 0.387 0.806 0.484 CB 0.951 32 residues pruned to eliminate duplicates Z: 44 15.990 1.777 0.708 0.371 0.860 0.442 CB 1.072 44 residues pruned to eliminate duplicates Z: 23 9.846 1.857 0.502 0.300 0.818 0.409 CB 1.150 23 residues pruned to eliminate duplicates Z: 47 13.260 1.745 0.580 0.350 0.826 0.478 CB 1.009 47 residues pruned to eliminate duplicates Z: 20 10.686 1.731 0.486 0.568 0.737 0.474 CB 1.211 20 residues pruned to eliminate duplicates Z: 44 16.621 1.800 0.567 0.442 0.907 0.605 CB 1.052 44 residues pruned to eliminate duplicates Z: 20 12.687 1.796 0.734 0.464 0.947 0.579 CB 1.023 20 residues pruned to eliminate duplicates Z: 44 18.383 1.795 0.569 0.465 0.907 0.581 CB 1.138 44 residues pruned to eliminate duplicates Z: 44 16.256 1.806 0.577 0.439 0.860 0.465 CB 1.077 44 residues pruned to eliminate duplicates Z: 18 14.024 1.735 0.620 0.577 0.882 0.706 CB 1.274 18 residues pruned to eliminate duplicates Z: 42 18.430 1.799 0.700 0.495 0.854 0.610 CB 1.108 42 residues pruned to eliminate duplicates 6 1.587 1.521 0.554 0.454 1.000 0.800 CB 0.315 ? Z: 6 5.782 1.411 0.706 0.449 1.000 0.600 CA 1.132 6 residues pruned to eliminate duplicates Z: 10 18.054 1.777 1.088 0.664 1.000 0.667 N 1.393 11 residues pruned to eliminate duplicates Z: 6 4.565 1.851 0.488 0.434 0.600 0.000 CB 1.323 6 residues pruned to eliminate duplicates Z: 12 6.748 1.782 0.492 0.516 0.636 0.455 CB 1.185 12 residues pruned to eliminate duplicates Z: 19 13.457 1.877 0.622 0.514 0.833 0.500 CB 1.233 18 residues pruned to eliminate duplicates Z: 7 3.869 1.262 0.486 0.452 0.833 0.333 CB 1.062 6 1.849 1.122 0.550 0.425 0.800 0.600 N 0.642 ? Z: 6 2.570 1.359 0.117 0.347 0.800 0.800 CB 1.118 Z: 13 10.742 1.583 0.558 0.852 1.000 0.833 CB 0.930 12 residues pruned to eliminate duplicates Z: 11 8.230 1.659 0.324 0.904 1.000 0.800 CB 0.844 11 residues pruned to eliminate duplicates Z: 10 6.966 1.678 0.343 0.919 1.000 0.889 CB 0.726 10 residues pruned to eliminate duplicates Z: 7 4.201 1.676 0.246 0.789 1.000 0.500 CB 0.637 7 residues pruned to eliminate duplicates Z: 11 5.665 1.536 0.526 0.622 0.800 0.300 CB 0.852 11 residues pruned to eliminate duplicates Z: 26 9.202 1.776 0.357 0.466 0.880 0.440 CB 0.899 26 residues pruned to eliminate duplicates Z: 8 8.098 1.598 0.689 0.788 1.000 0.286 CB 0.881 8 residues pruned to eliminate duplicates Z: 7 9.858 1.701 0.986 0.857 1.000 1.000 CB 0.877 7 residues pruned to eliminate duplicates Z: 19 7.499 1.656 0.487 0.526 0.833 0.611 CB 0.840 19 residues pruned to eliminate duplicates Z: 26 10.908 1.778 0.561 0.484 0.880 0.640 CB 0.907 26 residues pruned to eliminate duplicates Z: 11 4.726 1.449 0.395 0.743 0.800 0.800 CB 0.744 11 residues pruned to eliminate duplicates 1238 residues left after pruning, divided into chains as follows: A: 7 B: 13 C: 7 D: 9 E: 9 F: 7 G: 7 H: 6 I: 18 J: 6 K: 14 L: 12 M: 21 N: 10 O: 9 P: 36 Q: 42 R: 16 S: 8 T: 22 U: 20 V: 8 W: 32 X: 30 Y: 30 Z: 12 Z: 50 Z: 12 Z: 11 Z: 21 Z: 14 Z: 77 Z: 25 Z: 8 Z: 87 Z: 56 Z: 6 Z: 84 Z: 27 Z: 28 Z: 22 Z: 48 Z: 6 Z: 25 Z: 44 Z: 22 Z: 22 Z: 46 Z: 20 Z: 6 Z: 13 Z: 13 Z: 25 Z: 9 Residues blocked in groups of 2 to fit allocated memory (-u) CC for partial structure against native data = 27.51 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.432, Connect. = 0.631 for dens.mod. cycle 1 = 0.300, Contrast = 0.509, Connect. = 0.662 for dens.mod. cycle 2 = 0.300, Contrast = 0.592, Connect. = 0.697 for dens.mod. cycle 3 = 0.300, Contrast = 0.603, Connect. = 0.702 for dens.mod. cycle 4 = 0.300, Contrast = 0.612, Connect. = 0.706 for dens.mod. cycle 5 = 0.300, Contrast = 0.615, Connect. = 0.709 for dens.mod. cycle 6 = 0.300, Contrast = 0.618, Connect. = 0.712 for dens.mod. cycle 7 = 0.300, Contrast = 0.619, Connect. = 0.714 for dens.mod. cycle 8 = 0.300, Contrast = 0.620, Connect. = 0.715 for dens.mod. cycle 9 = 0.300, Contrast = 0.619, Connect. = 0.717 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 5802 peaks > 0.5 sigma used to seed fragment search Space for about 2474 unique residues taking solvent into account 1370 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 9.780 1.816 0.661 0.460 1.000 0.750 CB 1.195 B: 13 10.634 1.871 0.693 0.553 0.917 0.500 CB 1.004 C: 7 8.383 1.918 0.058 0.596 1.000 0.500 CB 1.538 7 residues pruned to eliminate duplicates D: 6 8.496 1.683 0.445 0.800 1.000 1.000 CA 1.202 E: 11 8.206 1.838 0.481 0.568 0.900 0.500 CB 0.992 11 residues pruned to eliminate duplicates F: 6 7.840 1.954 0.182 0.469 1.000 0.800 N 1.568 G: 7 13.283 1.747 0.872 0.732 1.000 0.833 CA 1.346 H: 15 12.746 1.821 0.564 0.535 0.929 0.500 CB 1.245 I: 13 14.145 1.847 0.808 0.489 0.917 0.500 CB 1.348 14 residues pruned to eliminate duplicates J: 7 10.305 1.927 0.603 0.442 1.000 0.333 CB 1.445 K: 18 13.815 1.930 0.515 0.471 1.000 0.529 CB 1.181 L: 6 10.155 1.892 0.806 0.622 0.800 0.800 CB 1.481 M: 15 5.212 1.656 0.427 0.406 0.714 0.429 CB 0.911 N: 9 10.645 1.845 0.869 0.461 0.750 0.375 CB 1.515 8 residues pruned to eliminate duplicates O: 7 6.505 1.809 0.660 0.518 0.667 0.500 CB 1.303 P: 11 5.587 1.857 0.130 0.389 0.700 0.400 CB 1.354 Q: 13 18.794 1.932 0.697 0.640 1.000 0.583 N 1.452 4 residues pruned to eliminate duplicates R: 9 7.457 1.666 0.588 0.513 0.875 0.500 CB 1.124 S: 8 3.862 1.603 0.570 0.347 0.714 0.429 CB 0.959 8 residues pruned to eliminate duplicates T: 12 8.461 1.852 0.477 0.520 0.909 0.636 CB 1.005 8 residues pruned to eliminate duplicates 6 1.893 1.779 0.121 0.300 0.600 0.600 CB 0.884 ? U: 13 9.450 1.844 0.420 0.390 0.917 0.583 CB 1.277 V: 13 8.386 1.751 0.605 0.378 0.833 0.417 CB 1.178 W: 9 5.869 1.772 0.265 0.368 1.000 0.250 CB 1.067 X: 9 2.534 1.388 0.436 0.118 0.750 0.125 N 0.970 Y: 6 4.140 1.679 0.632 0.301 1.000 0.600 CB 0.844 Z: 11 7.217 1.793 0.170 0.537 0.900 0.600 CB 1.167 Z: 11 10.488 1.835 0.651 0.613 1.000 0.800 CB 0.983 Z: 7 8.012 1.846 0.973 0.599 1.000 0.667 CB 0.817 6 residues pruned to eliminate duplicates Z: 8 7.238 1.461 0.353 0.879 1.000 0.714 CB 1.003 Z: 6 2.728 1.522 0.215 0.455 0.800 0.800 N 0.864 6 residues pruned to eliminate duplicates Z: 9 11.423 1.625 0.516 0.797 0.875 0.750 C 1.445 Z: 7 8.208 1.698 0.886 0.762 1.000 0.667 CB 0.829 Z: 15 10.130 1.794 0.596 0.520 0.857 0.643 CB 1.082 13 residues pruned to eliminate duplicates Z: 13 8.424 1.791 0.461 0.454 0.917 0.500 CB 1.063 13 residues pruned to eliminate duplicates Z: 7 4.776 1.666 0.294 0.367 0.833 0.333 N 1.252 Z: 31 10.636 1.728 0.261 0.392 0.900 0.600 CB 1.111 Z: 8 5.226 1.683 0.634 0.379 1.000 0.714 CB 0.817 Z: 27 11.553 1.761 0.487 0.368 0.846 0.538 CB 1.178 29 residues pruned to eliminate duplicates Z: 21 10.886 1.727 0.503 0.478 0.900 0.700 CB 1.065 Z: 37 14.814 1.761 0.579 0.416 0.833 0.583 CB 1.164 Z: 11 8.257 1.756 0.305 0.565 0.900 0.600 CB 1.189 7 1.978 1.507 0.577 0.247 0.667 0.500 CB 0.682 ? Z: 13 9.558 1.748 0.566 0.840 1.000 0.750 CB 0.752 9 residues pruned to eliminate duplicates Z: 6 6.467 1.864 0.250 0.519 0.800 0.600 N 1.522 Z: 6 2.578 1.570 0.139 0.367 0.600 0.600 N 1.238 Z: 36 14.405 1.762 0.557 0.463 0.800 0.543 CB 1.152 Z: 7 11.373 1.647 0.911 0.815 1.000 0.833 N 1.122 Z: 25 14.097 1.782 0.578 0.487 0.917 0.750 CB 1.131 7 residues pruned to eliminate duplicates Z: 11 10.019 1.835 0.460 0.582 0.900 0.500 CB 1.214 11 residues pruned to eliminate duplicates Z: 27 10.850 1.552 0.545 0.430 0.885 0.462 CB 1.079 15 residues pruned to eliminate duplicates Z: 10 6.390 1.547 0.431 0.505 0.889 0.556 CB 1.077 Z: 6 2.677 1.576 0.858 0.396 0.800 0.400 CB 0.571 Z: 10 5.300 1.508 0.321 0.311 0.889 0.222 C 1.230 Z: 10 3.671 1.694 0.014 0.176 0.778 0.556 CB 1.356 Z: 7 5.219 1.602 0.355 0.777 0.833 0.833 CB 0.922 Z: 14 10.049 1.774 0.351 0.654 0.923 0.538 CB 1.092 Z: 7 3.352 1.647 0.095 0.384 0.833 0.333 CB 1.030 Z: 24 9.556 1.699 0.457 0.376 0.870 0.522 CB 1.056 Z: 6 8.073 1.777 0.304 0.493 1.000 0.600 N 1.568 Z: 10 6.678 1.842 0.411 0.384 0.778 0.556 CB 1.247 10 residues pruned to eliminate duplicates Z: 26 9.386 1.609 0.465 0.440 0.880 0.680 CB 0.963 Z: 16 13.243 1.801 0.726 0.457 0.800 0.533 CB 1.437 16 residues pruned to eliminate duplicates Z: 8 6.416 1.594 0.429 0.557 1.000 0.714 N 1.008 Z: 28 10.374 1.876 0.388 0.423 0.889 0.556 CB 0.934 18 residues pruned to eliminate duplicates Z: 7 7.181 1.699 0.854 0.482 0.833 0.333 CB 1.138 Z: 7 2.666 1.578 0.257 0.351 0.833 0.500 CB 0.774 Z: 8 6.189 1.803 0.277 0.629 0.857 0.571 CB 1.051 8 residues pruned to eliminate duplicates Z: 14 12.285 1.796 0.644 0.510 0.846 0.538 CB 1.350 13 residues pruned to eliminate duplicates Z: 16 7.433 1.760 0.262 0.439 0.800 0.467 CB 1.150 15 residues pruned to eliminate duplicates Z: 19 8.900 1.736 0.260 0.437 0.889 0.556 CB 1.150 19 residues pruned to eliminate duplicates Z: 10 6.174 1.686 0.246 0.541 1.000 0.444 CB 0.942 Z: 27 10.966 1.765 0.632 0.353 0.962 0.654 CB 0.910 Z: 12 9.222 1.521 0.705 0.541 1.000 0.273 CB 1.030 11 residues pruned to eliminate duplicates Z: 12 5.620 1.599 0.619 0.336 0.727 0.364 CB 1.076 Z: 7 10.034 1.614 1.035 0.650 0.833 0.500 CB 1.302 Z: 26 11.696 1.769 0.459 0.388 0.960 0.440 CB 1.063 26 residues pruned to eliminate duplicates Z: 12 15.778 1.807 0.379 0.885 1.000 0.909 CB 1.379 Z: 18 14.628 1.889 0.506 0.498 0.882 0.647 CB 1.416 17 residues pruned to eliminate duplicates Z: 8 4.022 1.730 0.229 0.455 1.000 0.429 CB 0.749 8 residues pruned to eliminate duplicates Z: 11 8.478 1.775 0.183 0.589 0.900 0.800 CB 1.302 Z: 29 13.590 1.819 0.459 0.330 0.893 0.357 CB 1.306 6 residues pruned to eliminate duplicates Z: 13 8.493 1.686 0.485 0.375 0.833 0.583 CB 1.342 13 residues pruned to eliminate duplicates Z: 11 3.900 1.617 0.596 0.229 0.600 0.500 CB 1.093 Z: 7 6.781 1.758 0.555 0.583 0.833 0.667 CB 1.122 7 residues pruned to eliminate duplicates Z: 10 3.613 1.521 0.145 0.485 0.778 0.444 N 0.902 10 residues pruned to eliminate duplicates Z: 9 7.449 1.769 0.456 0.429 0.875 0.625 CB 1.259 9 residues pruned to eliminate duplicates Z: 14 11.697 1.578 0.666 0.786 0.923 0.692 CB 1.040 Z: 6 3.560 1.640 0.961 0.645 0.800 0.600 CB 0.540 Z: 17 8.273 1.806 0.164 0.349 0.875 0.312 CB 1.324 11 residues pruned to eliminate duplicates Z: 6 5.062 1.644 0.155 0.665 0.800 0.600 N 1.279 Z: 8 6.095 1.788 0.556 0.627 0.714 0.571 CB 1.029 8 residues pruned to eliminate duplicates Z: 24 12.152 1.793 0.376 0.463 0.870 0.739 CB 1.226 25 residues pruned to eliminate duplicates Z: 10 9.508 1.793 0.806 0.540 0.778 0.333 CB 1.210 Z: 10 2.773 1.595 0.020 0.511 0.778 0.444 CB 0.723 10 residues pruned to eliminate duplicates Z: 7 3.113 1.520 0.277 0.627 0.833 0.500 CB 0.697 Z: 11 9.404 1.650 0.634 0.471 1.000 0.500 CB 1.136 11 residues pruned to eliminate duplicates Z: 6 2.787 1.689 0.136 0.647 0.800 0.600 CB 0.708 Z: 11 5.684 1.492 0.452 0.314 0.800 0.400 O 1.274 Z: 14 9.596 1.518 0.418 0.816 1.000 0.769 CB 0.939 Z: 6 5.637 1.609 0.874 0.454 0.800 0.600 CB 1.096 Z: 7 2.743 1.509 0.551 0.322 0.667 0.500 CB 0.873 Z: 13 5.218 1.783 0.589 0.313 0.667 0.500 CB 0.981 Z: 12 7.091 1.656 0.725 0.293 0.818 0.455 CB 1.155 Z: 9 5.848 1.780 0.328 0.518 0.750 0.625 CB 1.146 8 residues pruned to eliminate duplicates Z: 6 4.730 1.710 0.630 0.483 0.600 0.400 CB 1.288 6 residues pruned to eliminate duplicates Z: 6 5.647 1.524 0.575 0.453 1.000 1.000 CB 1.104 Z: 10 4.478 1.473 0.253 0.354 0.778 0.333 CB 1.218 Z: 27 13.415 1.707 0.693 0.467 0.923 0.577 CB 1.020 25 residues pruned to eliminate duplicates Z: 8 8.600 1.784 0.432 0.594 0.857 0.714 CB 1.357 Z: 27 14.226 1.832 0.577 0.417 0.885 0.538 CB 1.190 28 residues pruned to eliminate duplicates Z: 16 7.454 1.824 0.382 0.406 0.867 0.533 CB 0.972 16 residues pruned to eliminate duplicates Z: 11 11.132 1.821 0.583 0.646 1.000 0.800 CB 1.065 9 residues pruned to eliminate duplicates Z: 8 3.777 1.606 0.152 0.479 0.857 0.429 CB 0.919 Z: 7 3.426 1.620 0.152 0.522 0.833 0.500 CB 0.880 Z: 24 9.273 1.579 0.583 0.356 0.783 0.391 CB 1.154 Z: 9 5.230 1.508 0.472 0.602 0.875 0.750 CB 0.864 Z: 12 8.418 1.697 0.432 0.345 1.000 0.455 N 1.236 Z: 11 9.380 1.546 0.408 0.486 1.000 0.600 N 1.382 7 residues pruned to eliminate duplicates Z: 14 17.900 1.739 0.514 0.818 1.000 0.692 N 1.431 12 residues pruned to eliminate duplicates Z: 17 8.598 1.678 0.714 0.388 0.750 0.438 CB 1.122 6 residues pruned to eliminate duplicates Z: 36 12.785 1.744 0.539 0.469 0.829 0.571 CB 1.003 36 residues pruned to eliminate duplicates Z: 13 11.201 1.613 0.541 0.821 0.917 0.750 CB 1.074 13 residues pruned to eliminate duplicates Z: 10 10.066 1.900 0.652 0.412 0.778 0.667 CB 1.507 10 residues pruned to eliminate duplicates Z: 7 2.880 1.608 0.401 0.272 0.667 0.333 CB 1.013 Z: 9 4.916 1.752 0.252 0.382 0.750 0.500 CB 1.198 Z: 6 5.117 1.711 0.308 0.448 0.800 0.600 O 1.348 10 residues pruned to eliminate duplicates Z: 6 2.968 1.629 0.086 0.870 1.000 1.000 CB 0.548 Z: 13 12.353 1.648 0.462 0.874 0.917 0.917 CB 1.175 Z: 15 5.955 1.607 0.417 0.406 0.929 0.429 CB 0.830 Z: 23 7.283 1.558 0.519 0.268 0.864 0.409 CB 0.989 24 residues pruned to eliminate duplicates Z: 21 8.814 1.705 0.635 0.357 0.850 0.400 CB 0.971 31 residues pruned to eliminate duplicates Z: 14 9.401 1.650 0.775 0.255 1.000 0.615 CB 1.179 Z: 6 8.526 1.829 0.295 0.555 1.000 1.000 O 1.526 Z: 9 6.255 1.515 0.599 0.582 1.000 0.625 CB 0.844 Z: 6 2.119 1.715 -0.115 0.512 0.800 0.400 CB 0.771 Z: 6 5.490 1.846 0.231 0.622 0.800 0.800 CB 1.204 Z: 8 7.068 1.706 0.661 0.586 0.857 0.571 CB 1.012 Z: 7 3.735 1.693 0.371 0.361 0.833 0.333 CB 0.916 Z: 10 11.536 1.896 0.333 0.508 1.000 0.667 CB 1.509 12 residues pruned to eliminate duplicates Z: 9 12.230 1.846 0.557 0.522 1.000 0.500 CB 1.472 10 residues pruned to eliminate duplicates Z: 7 8.131 1.794 0.851 0.485 0.833 0.667 N 1.218 7 residues pruned to eliminate duplicates Z: 7 9.297 1.843 0.810 0.790 1.000 1.000 CB 0.882 6 residues pruned to eliminate duplicates Z: 11 6.658 1.760 0.698 0.521 0.800 0.500 CB 0.863 Z: 18 10.449 1.739 0.498 0.368 1.000 0.588 CB 1.121 18 residues pruned to eliminate duplicates Z: 16 12.449 1.760 0.684 0.595 0.867 0.600 CB 1.143 16 residues pruned to eliminate duplicates Z: 6 3.996 1.536 1.272 0.402 0.800 0.600 O 0.710 Z: 7 5.828 1.616 0.660 0.529 0.667 0.500 CB 1.294 Z: 9 5.934 1.606 0.282 0.431 0.875 0.500 CB 1.250 9 residues pruned to eliminate duplicates Z: 13 10.181 1.842 0.595 0.467 0.917 0.500 CB 1.128 12 residues pruned to eliminate duplicates Z: 36 14.100 1.759 0.425 0.420 0.857 0.543 CB 1.206 38 residues pruned to eliminate duplicates Z: 8 4.147 1.459 0.532 0.374 0.857 0.714 CB 0.937 Z: 25 11.236 1.672 0.556 0.423 0.750 0.500 CB 1.273 20 residues pruned to eliminate duplicates 6 1.814 1.732 0.036 0.439 1.000 0.400 CB 0.481 ? Z: 8 5.028 1.677 0.246 0.514 1.000 0.571 CB 0.897 Z: 8 5.982 1.865 -0.079 0.542 1.000 0.571 CB 1.263 8 residues pruned to eliminate duplicates Z: 8 5.087 1.408 0.636 0.488 0.714 0.429 N 1.183 Z: 7 4.635 1.658 0.462 0.668 0.833 0.667 CB 0.802 8 0.968 1.406 0.290 0.221 0.429 0.429 CB 0.653 ? Z: 12 2.048 1.279 0.307 0.149 0.818 0.273 CB 0.696 Z: 11 6.732 1.510 0.561 0.379 0.900 0.500 N 1.142 6 residues pruned to eliminate duplicates Z: 6 2.315 1.553 0.398 0.307 0.600 0.400 CB 0.984 Z: 9 6.939 1.670 0.441 0.475 0.875 0.500 CB 1.195 8 residues pruned to eliminate duplicates Z: 10 5.311 1.690 0.120 0.413 0.889 0.556 N 1.152 10 residues pruned to eliminate duplicates Z: 10 5.968 1.730 0.419 0.350 0.778 0.667 CB 1.226 10 residues pruned to eliminate duplicates 6 1.114 1.431 0.348 0.159 0.400 0.400 C 0.980 ? Z: 8 6.137 1.661 0.522 0.356 0.857 0.571 CB 1.250 Z: 15 12.779 1.568 0.554 0.796 1.000 0.786 CB 1.081 14 residues pruned to eliminate duplicates Z: 13 7.183 1.531 0.186 0.729 0.917 0.833 CB 1.014 13 residues pruned to eliminate duplicates Z: 7 5.384 1.586 0.143 0.797 1.000 1.000 CB 0.935 Z: 7 3.674 1.661 0.346 0.360 0.667 0.500 CB 1.171 7 residues pruned to eliminate duplicates Z: 8 7.591 1.543 0.345 0.817 1.000 0.857 CB 1.050 Z: 9 11.431 1.568 0.854 0.698 1.000 0.750 CA 1.160 7 residues pruned to eliminate duplicates Z: 11 8.717 1.667 0.938 0.424 0.700 0.700 O 1.320 Z: 7 3.750 1.427 0.800 0.399 0.833 0.667 N 0.795 Z: 10 7.464 1.721 0.445 0.546 0.889 0.556 CB 1.077 9 residues pruned to eliminate duplicates Z: 12 7.300 1.591 0.584 0.554 0.818 0.455 CB 1.013 Z: 9 4.012 1.599 0.146 0.327 0.875 0.500 CB 1.069 Z: 23 9.911 1.719 0.569 0.515 0.773 0.545 CB 0.999 Z: 12 7.472 1.683 0.411 0.544 1.000 0.636 CB 0.908 Z: 11 11.440 1.765 0.572 0.638 0.800 0.600 CA 1.433 10 residues pruned to eliminate duplicates Z: 9 6.381 1.801 0.817 0.396 0.625 0.375 N 1.230 9 residues pruned to eliminate duplicates Z: 8 3.025 1.573 0.290 0.341 0.714 0.429 CB 0.937 Z: 6 3.038 1.333 0.254 0.482 1.000 0.800 CB 0.827 Z: 9 6.708 1.615 0.353 0.659 1.000 0.625 CB 0.937 Z: 43 14.451 1.796 0.441 0.443 0.810 0.548 CB 1.129 43 residues pruned to eliminate duplicates Z: 6 2.540 1.205 0.733 0.452 0.800 0.800 CB 0.715 Z: 8 2.468 1.481 0.704 0.227 0.571 0.286 N 0.889 8 residues pruned to eliminate duplicates Z: 26 11.898 1.740 0.416 0.427 0.880 0.560 CB 1.185 26 residues pruned to eliminate duplicates Z: 11 6.638 1.667 0.518 0.362 0.900 0.400 CB 1.069 11 residues pruned to eliminate duplicates Z: 10 5.372 1.526 0.583 0.370 0.889 0.444 CB 0.959 Z: 7 3.268 1.445 0.840 0.388 0.500 0.500 O 1.130 Z: 7 5.361 1.731 0.156 0.536 0.833 0.500 N 1.267 7 residues pruned to eliminate duplicates Z: 10 5.012 1.649 0.563 0.297 0.778 0.556 CB 1.045 10 residues pruned to eliminate duplicates Z: 14 8.896 1.752 0.611 0.409 0.769 0.538 CB 1.251 9 residues pruned to eliminate duplicates Z: 8 3.633 1.633 0.526 0.398 0.714 0.571 CB 0.859 8 residues pruned to eliminate duplicates Z: 7 5.353 1.741 0.702 0.622 0.833 0.833 CB 0.789 Z: 11 2.875 1.540 0.263 0.323 0.600 0.500 CB 0.947 Z: 6 4.595 1.771 0.812 0.877 1.000 1.000 CB 0.465 6 residues pruned to eliminate duplicates Z: 9 7.054 1.630 0.731 0.373 0.875 0.500 CB 1.157 11 residues pruned to eliminate duplicates Z: 6 2.697 1.725 0.281 0.529 0.600 0.400 CB 0.885 Z: 11 5.708 1.925 0.074 0.557 0.800 0.600 CB 1.033 11 residues pruned to eliminate duplicates Z: 6 5.871 1.462 0.561 0.683 1.000 0.800 N 0.972 Z: 10 5.605 1.562 0.288 0.375 0.778 0.556 CB 1.364 10 residues pruned to eliminate duplicates Z: 10 12.370 1.658 0.911 0.882 0.889 0.667 CB 1.059 10 residues pruned to eliminate duplicates Z: 8 7.836 1.831 0.259 0.530 1.000 0.429 CB 1.247 8 residues pruned to eliminate duplicates Z: 10 6.360 1.548 0.214 0.537 1.000 0.667 N 1.088 7 residues pruned to eliminate duplicates Z: 11 4.417 1.712 0.187 0.449 0.800 0.500 CB 0.905 5 residues pruned to eliminate duplicates Z: 13 7.680 1.766 0.222 0.381 0.917 0.750 CB 1.272 Z: 19 8.483 1.730 0.653 0.345 0.778 0.444 CB 1.064 19 residues pruned to eliminate duplicates Z: 11 8.245 1.715 0.194 0.807 0.900 0.900 CB 1.083 12 residues pruned to eliminate duplicates Z: 14 6.499 1.672 0.501 0.277 0.692 0.462 N 1.336 14 residues pruned to eliminate duplicates Z: 14 11.459 1.893 0.464 0.530 0.846 0.308 CB 1.315 14 residues pruned to eliminate duplicates Z: 7 4.478 1.543 1.030 0.307 0.667 0.667 CB 1.085 Z: 7 4.227 1.368 0.938 0.409 0.833 0.500 N 0.859 7 residues pruned to eliminate duplicates Z: 8 8.409 1.691 0.329 0.686 1.000 0.714 CB 1.192 Z: 6 3.111 1.359 0.544 0.521 0.800 0.200 N 0.812 6 residues pruned to eliminate duplicates Z: 7 2.030 1.171 0.485 0.413 0.833 0.667 N 0.627 7 residues pruned to eliminate duplicates Z: 12 19.641 1.804 0.646 0.895 1.000 0.909 N 1.429 12 residues pruned to eliminate duplicates Z: 7 5.598 1.501 0.807 0.584 1.000 0.833 CB 0.777 Z: 10 3.925 1.461 0.717 0.268 0.778 0.556 CB 0.873 Z: 7 4.173 1.462 0.575 0.284 0.833 0.333 CB 1.132 Z: 14 9.356 1.516 0.491 0.530 1.000 0.692 CB 1.114 10 residues pruned to eliminate duplicates 6 1.954 1.384 0.133 0.412 0.600 0.600 N 1.018 ? Z: 10 10.281 1.841 0.409 0.571 1.000 0.556 CB 1.233 11 residues pruned to eliminate duplicates Z: 7 4.856 1.619 0.423 0.394 0.833 0.667 N 1.155 7 residues pruned to eliminate duplicates Z: 9 7.202 1.632 0.674 0.484 0.875 0.500 CB 1.082 9 residues pruned to eliminate duplicates Z: 22 11.203 1.731 0.731 0.410 0.857 0.524 CB 1.046 31 residues pruned to eliminate duplicates Z: 8 2.200 1.566 -0.269 0.370 1.000 0.429 CB 0.835 Z: 16 14.852 1.751 0.879 0.567 0.933 0.733 CB 1.171 6 residues pruned to eliminate duplicates Z: 8 11.652 1.658 0.972 0.728 0.857 0.714 CB 1.280 Z: 6 3.773 1.677 0.273 0.294 0.800 0.400 CB 1.244 Z: 6 3.117 1.640 0.457 0.824 1.000 0.800 CB 0.441 Z: 8 5.589 1.604 0.497 0.591 0.714 0.571 CB 1.129 8 residues pruned to eliminate duplicates Z: 9 8.760 1.599 0.630 0.534 1.000 0.500 CB 1.149 12 residues pruned to eliminate duplicates Z: 9 7.942 1.886 0.709 0.654 1.000 0.750 CB 0.755 9 residues pruned to eliminate duplicates Z: 6 4.123 1.643 0.393 0.315 0.800 0.400 CB 1.236 Z: 7 7.109 1.715 0.536 0.532 0.833 0.833 CB 1.281 7 residues pruned to eliminate duplicates Z: 33 11.828 1.819 0.459 0.424 0.906 0.688 CB 0.941 33 residues pruned to eliminate duplicates Z: 10 12.528 1.747 0.852 0.523 1.000 0.778 CB 1.261 10 residues pruned to eliminate duplicates Z: 12 13.475 1.677 0.487 0.865 1.000 0.727 CB 1.194 11 residues pruned to eliminate duplicates Z: 13 8.859 1.734 0.593 0.458 1.000 0.583 CB 0.967 13 residues pruned to eliminate duplicates Z: 6 3.605 1.775 -0.043 0.411 1.000 0.400 CB 1.042 7 residues pruned to eliminate duplicates Z: 9 6.017 1.578 0.360 0.318 1.000 0.625 N 1.212 Z: 25 12.979 1.768 0.508 0.515 0.917 0.750 CB 1.068 33 residues pruned to eliminate duplicates Z: 13 7.044 1.660 0.604 0.428 0.917 0.583 CB 0.897 10 residues pruned to eliminate duplicates Z: 18 11.963 1.744 0.469 0.457 1.000 0.412 CB 1.183 10 residues pruned to eliminate duplicates Z: 8 4.389 1.571 0.464 0.531 1.000 0.857 CB 0.699 Z: 13 3.629 1.466 0.727 0.158 0.583 0.250 CB 1.079 5 residues pruned to eliminate duplicates Z: 12 3.248 1.505 0.375 0.265 0.636 0.455 CB 0.971 12 residues pruned to eliminate duplicates Z: 6 4.117 1.323 0.952 0.587 0.800 0.600 CB 0.820 Z: 10 6.127 1.547 0.559 0.521 0.889 0.667 CB 0.934 Z: 12 5.602 1.598 0.298 0.297 0.727 0.455 N 1.405 7 residues pruned to eliminate duplicates Z: 11 4.297 1.558 0.365 0.386 1.000 0.800 CB 0.721 11 residues pruned to eliminate duplicates Z: 9 4.087 1.534 0.458 0.355 0.875 0.375 CB 0.864 9 residues pruned to eliminate duplicates Z: 8 5.574 1.516 0.386 0.787 0.857 0.857 CB 0.909 8 residues pruned to eliminate duplicates Z: 10 3.531 1.471 0.463 0.350 0.667 0.556 CB 0.965 Z: 9 4.884 1.449 0.282 0.393 0.875 0.375 CB 1.190 7 residues pruned to eliminate duplicates Z: 8 8.563 1.902 0.679 0.464 0.857 0.714 N 1.227 8 residues pruned to eliminate duplicates Z: 13 13.346 1.626 0.898 0.853 0.917 0.750 CB 1.007 14 residues pruned to eliminate duplicates Z: 14 15.991 1.623 0.632 0.868 1.000 0.769 N 1.224 14 residues pruned to eliminate duplicates Z: 8 5.985 1.690 0.597 0.245 0.857 0.286 CB 1.313 Z: 7 6.605 1.529 0.898 0.719 0.833 0.833 CB 0.914 Z: 6 3.742 1.626 0.800 0.400 0.600 0.400 CB 1.059 Z: 12 11.845 1.636 0.530 0.823 0.909 0.909 CB 1.186 7 residues pruned to eliminate duplicates Z: 7 2.744 1.261 -0.127 0.623 1.000 0.500 CB 0.906 Z: 11 9.506 1.706 0.349 0.477 1.000 0.600 CB 1.338 11 residues pruned to eliminate duplicates Z: 6 8.805 1.564 0.725 0.688 1.000 0.400 N 1.229 Z: 10 5.670 1.826 0.237 0.603 0.778 0.556 CB 0.975 16 residues pruned to eliminate duplicates Z: 13 7.635 1.561 0.504 0.326 1.000 0.500 CB 1.137 Z: 10 6.086 1.572 0.357 0.437 0.778 0.444 N 1.304 Z: 11 4.355 1.486 0.108 0.679 0.900 0.700 CB 0.788 7 residues pruned to eliminate duplicates Z: 15 5.608 1.387 0.605 0.347 0.857 0.500 CB 0.927 Z: 7 3.825 1.706 0.116 0.738 1.000 0.667 CB 0.663 Z: 7 4.379 1.426 0.595 0.379 1.000 0.667 CB 0.894 Z: 6 5.264 1.480 0.392 0.575 1.000 0.600 CB 1.063 6 residues pruned to eliminate duplicates Z: 7 5.867 1.676 0.604 0.619 0.833 0.667 CB 0.955 Z: 28 13.441 1.753 0.574 0.494 0.852 0.630 CB 1.107 28 residues pruned to eliminate duplicates Z: 6 2.748 1.572 0.357 0.664 0.800 0.800 CB 0.619 Z: 6 4.957 1.597 0.112 0.533 1.000 0.600 N 1.209 6 residues pruned to eliminate duplicates Z: 6 4.379 1.292 0.736 0.616 1.000 0.600 O 0.783 5 residues pruned to eliminate duplicates Z: 7 3.301 1.410 0.593 0.279 0.667 0.500 CA 1.156 Z: 6 3.517 1.614 0.369 0.640 1.000 0.600 CB 0.625 Z: 6 2.194 1.514 0.762 0.300 0.600 0.400 N 0.766 Z: 6 3.338 1.607 0.202 0.428 0.800 0.400 CB 1.041 Z: 18 11.428 1.756 0.536 0.481 0.824 0.471 CB 1.272 18 residues pruned to eliminate duplicates Z: 15 5.434 1.815 0.418 0.384 0.857 0.500 CB 0.745 15 residues pruned to eliminate duplicates Z: 10 5.137 1.517 0.400 0.349 1.000 0.556 CB 0.950 Z: 10 3.207 1.644 0.336 0.162 0.556 0.444 CB 1.322 Z: 12 4.479 1.524 0.071 0.384 0.909 0.545 CB 1.030 7 residues pruned to eliminate duplicates Z: 7 8.181 1.740 0.622 0.737 1.000 0.500 CB 0.956 Z: 6 2.098 1.480 0.021 0.615 1.000 0.800 CB 0.557 Z: 15 12.292 1.817 0.406 0.597 0.857 0.714 CB 1.367 15 residues pruned to eliminate duplicates Z: 46 18.937 1.786 0.606 0.472 0.889 0.644 CB 1.139 47 residues pruned to eliminate duplicates Z: 6 3.672 1.572 0.291 0.757 1.000 0.800 CB 0.644 6 residues pruned to eliminate duplicates Z: 8 5.264 1.455 0.554 0.651 0.857 0.429 CB 0.892 6 residues pruned to eliminate duplicates Z: 11 12.513 1.729 0.510 0.870 1.000 0.800 CB 1.106 11 residues pruned to eliminate duplicates Z: 13 5.630 1.714 0.513 0.364 0.833 0.333 CB 0.870 Z: 9 5.432 1.563 0.983 0.463 0.625 0.375 CB 1.029 9 residues pruned to eliminate duplicates Z: 19 8.433 1.625 0.273 0.412 0.889 0.500 CB 1.186 21 residues pruned to eliminate duplicates Z: 7 7.962 1.674 0.190 0.564 1.000 0.833 N 1.533 7 residues pruned to eliminate duplicates Z: 8 6.928 1.473 0.654 0.577 0.857 0.857 N 1.165 Z: 10 2.841 1.616 0.220 0.281 0.667 0.667 CB 0.923 Z: 17 8.130 1.698 0.298 0.492 0.875 0.500 CB 1.062 17 residues pruned to eliminate duplicates Z: 6 7.611 1.707 0.612 0.710 1.000 0.800 CB 1.023 6 residues pruned to eliminate duplicates Z: 13 8.047 1.837 0.202 0.484 0.833 0.583 CB 1.283 13 residues pruned to eliminate duplicates Z: 6 2.222 1.474 0.057 0.564 0.800 0.600 CB 0.750 Z: 17 6.400 1.559 0.608 0.338 0.688 0.625 CB 1.107 5 residues pruned to eliminate duplicates Z: 9 5.056 1.675 0.247 0.472 0.750 0.500 CB 1.174 7 residues pruned to eliminate duplicates Z: 7 4.890 1.715 0.267 0.332 0.833 0.833 CB 1.325 8 residues pruned to eliminate duplicates Z: 18 13.737 1.894 0.565 0.505 0.824 0.706 CB 1.358 17 residues pruned to eliminate duplicates Z: 7 5.781 1.786 0.348 0.237 0.833 0.500 CB 1.597 Z: 8 5.064 1.654 0.289 0.462 1.000 0.429 CB 0.932 8 residues pruned to eliminate duplicates Z: 15 5.743 1.554 0.448 0.315 0.929 0.429 CB 0.901 Z: 16 7.117 1.581 0.774 0.358 0.867 0.533 CB 0.881 16 residues pruned to eliminate duplicates Z: 8 7.395 1.468 0.648 0.815 1.000 1.000 CB 0.879 7 residues pruned to eliminate duplicates Z: 10 2.817 1.730 0.003 0.258 0.667 0.556 CB 1.071 9 residues pruned to eliminate duplicates Z: 11 6.714 1.715 0.303 0.621 0.900 0.600 CB 0.942 11 residues pruned to eliminate duplicates Z: 7 7.103 1.677 0.934 0.417 0.667 0.500 O 1.462 Z: 12 17.020 1.681 0.728 0.882 1.000 0.727 CB 1.277 12 residues pruned to eliminate duplicates Z: 14 7.634 1.681 0.819 0.373 0.769 0.308 CB 1.031 14 residues pruned to eliminate duplicates Z: 7 4.111 1.494 0.598 0.393 0.833 0.333 N 0.945 Z: 17 8.424 1.586 0.550 0.385 0.875 0.438 CB 1.107 Z: 12 12.365 1.873 0.600 0.584 1.000 0.818 CB 1.147 12 residues pruned to eliminate duplicates Z: 15 7.249 1.666 0.395 0.439 0.929 0.500 CB 0.956 5 residues pruned to eliminate duplicates Z: 7 5.322 1.594 0.351 0.610 0.833 0.667 CB 1.090 6 residues pruned to eliminate duplicates Z: 8 3.245 1.471 0.316 0.444 0.714 0.571 CB 0.939 5 residues pruned to eliminate duplicates Z: 11 3.976 1.395 0.476 0.334 0.700 0.500 CB 1.046 Z: 6 3.893 1.666 -0.017 0.491 0.800 0.600 N 1.341 6 residues pruned to eliminate duplicates Z: 16 15.895 1.620 0.720 0.762 0.867 0.667 CB 1.348 16 residues pruned to eliminate duplicates Z: 6 5.008 1.674 0.244 0.297 1.000 0.400 CB 1.350 Z: 8 4.958 1.708 0.311 0.454 0.857 0.571 CB 1.024 Z: 6 3.974 1.483 0.668 0.483 0.800 0.400 CB 0.914 Z: 12 9.332 1.541 0.383 0.841 0.909 0.818 CB 1.083 12 residues pruned to eliminate duplicates Z: 13 15.355 1.719 0.466 0.868 1.000 1.000 N 1.286 13 residues pruned to eliminate duplicates Z: 11 5.027 1.756 0.040 0.442 0.900 0.700 CB 1.027 Z: 18 5.847 1.731 0.106 0.231 0.824 0.647 CB 1.230 18 residues pruned to eliminate duplicates Z: 11 13.854 1.775 0.320 0.863 1.000 1.000 CB 1.371 11 residues pruned to eliminate duplicates Z: 9 7.085 1.643 0.772 0.441 0.750 0.750 CB 1.219 9 residues pruned to eliminate duplicates Z: 7 2.058 1.663 0.078 0.220 0.667 0.167 CB 0.976 Z: 7 5.531 1.556 0.671 0.482 0.833 0.667 CB 1.062 Z: 7 3.230 1.720 -0.115 0.581 0.833 0.500 CB 0.961 7 residues pruned to eliminate duplicates Z: 6 3.194 1.642 0.197 0.257 0.800 0.800 CB 1.200 6 residues pruned to eliminate duplicates Z: 7 4.914 1.620 0.408 0.362 0.833 0.333 N 1.225 Z: 8 3.492 1.466 0.392 0.621 0.857 0.714 CB 0.673 7 residues pruned to eliminate duplicates Z: 6 6.139 1.590 0.471 0.704 1.000 0.800 CB 0.975 9 residues pruned to eliminate duplicates Z: 9 6.130 1.686 0.360 0.702 1.000 0.625 CB 0.786 9 residues pruned to eliminate duplicates Z: 15 6.416 1.564 0.264 0.590 0.857 0.429 CB 0.928 15 residues pruned to eliminate duplicates Z: 10 2.532 1.557 0.250 0.294 0.778 0.667 CB 0.703 Z: 20 9.315 1.698 0.442 0.479 0.842 0.632 CB 1.059 26 residues pruned to eliminate duplicates Z: 12 10.564 1.657 0.552 0.793 0.909 0.545 CB 1.054 12 residues pruned to eliminate duplicates Z: 13 5.006 1.728 0.180 0.382 0.750 0.500 CB 1.071 13 residues pruned to eliminate duplicates Z: 31 16.362 1.758 0.464 0.484 1.000 0.600 CB 1.180 29 residues pruned to eliminate duplicates Z: 15 6.796 1.604 0.554 0.196 0.786 0.357 CB 1.332 Z: 8 2.133 1.540 0.001 0.346 0.714 0.571 CB 0.866 Z: 10 4.688 1.608 0.575 0.576 0.889 0.556 CB 0.645 Z: 8 5.963 1.670 0.489 0.441 0.714 0.571 N 1.348 Z: 27 13.513 1.811 0.665 0.380 0.731 0.577 CB 1.366 27 residues pruned to eliminate duplicates Z: 6 3.966 1.688 0.160 0.524 0.800 0.400 CB 1.105 7 residues pruned to eliminate duplicates Z: 12 5.780 1.897 0.448 0.455 0.727 0.364 CB 0.913 8 residues pruned to eliminate duplicates Z: 19 9.505 1.718 0.521 0.423 0.833 0.556 CB 1.114 17 residues pruned to eliminate duplicates 6 1.680 1.226 0.461 0.299 0.800 0.600 CB 0.656 ? Z: 6 3.048 1.408 0.494 0.479 0.800 0.800 CB 0.828 Z: 12 2.608 1.411 0.281 0.211 0.636 0.364 CB 0.961 Z: 6 3.771 1.467 0.572 0.576 0.800 0.600 N 0.849 Z: 6 3.280 1.645 0.898 0.172 0.800 0.600 CB 0.873 Z: 8 2.276 1.431 0.252 0.703 0.571 0.286 CB 0.698 Z: 6 2.804 1.166 0.416 0.607 0.800 0.600 O 0.857 Z: 30 13.960 1.782 0.576 0.407 0.897 0.552 CB 1.135 30 residues pruned to eliminate duplicates Z: 11 5.739 1.571 0.482 0.474 0.700 0.400 CB 1.143 6 1.555 1.528 0.142 0.166 0.800 0.600 CB 0.748 ? Z: 11 4.193 1.488 0.277 0.435 0.800 0.500 CB 0.934 Z: 13 4.569 1.380 0.724 0.357 0.750 0.500 CB 0.863 10 residues pruned to eliminate duplicates Z: 16 8.011 1.731 0.523 0.438 0.800 0.600 CB 1.046 23 residues pruned to eliminate duplicates Z: 16 13.100 1.802 0.805 0.584 0.800 0.667 CB 1.199 16 residues pruned to eliminate duplicates Z: 7 6.213 1.687 0.839 0.269 0.833 0.500 CB 1.276 Z: 8 3.096 1.362 0.581 0.472 0.714 0.429 N 0.783 6 1.703 1.288 0.330 0.293 0.600 0.600 CB 0.934 ? Z: 6 7.417 1.630 0.228 0.756 1.000 0.600 N 1.320 6 residues pruned to eliminate duplicates Z: 11 3.929 1.443 0.265 0.273 0.800 0.400 N 1.101 11 residues pruned to eliminate duplicates Z: 8 7.748 1.892 0.447 0.502 0.857 0.571 CB 1.246 8 residues pruned to eliminate duplicates Z: 12 4.820 1.569 0.409 0.200 0.818 0.636 N 1.147 12 residues pruned to eliminate duplicates Z: 6 2.438 1.510 0.267 0.426 0.600 0.600 CB 1.026 Z: 8 2.982 1.571 0.307 0.282 0.714 0.571 CB 0.983 Z: 11 10.304 1.964 0.520 0.580 0.800 0.700 CB 1.263 22 residues pruned to eliminate duplicates Z: 11 3.930 1.517 0.478 0.266 0.700 0.300 CB 1.033 Z: 6 7.830 1.805 0.473 0.776 1.000 0.600 CB 1.032 7 residues pruned to eliminate duplicates Z: 9 4.028 1.660 0.158 0.552 0.750 0.625 CB 0.939 9 residues pruned to eliminate duplicates Z: 6 9.534 1.792 1.107 0.571 1.000 0.600 CB 1.055 6 residues pruned to eliminate duplicates Z: 9 6.277 1.735 0.261 0.465 0.875 0.375 CB 1.201 9 residues pruned to eliminate duplicates 6 1.289 1.394 0.067 0.484 0.800 0.800 CB 0.493 ? Z: 7 2.506 1.539 0.226 0.475 0.667 0.667 CB 0.834 Z: 8 4.486 1.609 0.575 0.352 0.714 0.571 N 1.099 8 residues pruned to eliminate duplicates Z: 11 4.597 1.663 0.771 0.306 0.800 0.400 CB 0.766 8 residues pruned to eliminate duplicates Z: 7 3.459 1.555 0.371 0.524 1.000 0.500 CB 0.646 6 residues pruned to eliminate duplicates Z: 6 8.351 1.917 0.248 0.824 1.000 1.000 CB 1.179 Z: 6 2.904 1.517 0.292 0.523 0.800 0.800 CB 0.810 6 residues pruned to eliminate duplicates Z: 16 3.652 1.568 0.288 0.258 0.600 0.333 CB 1.026 Z: 7 3.930 1.694 0.085 0.456 0.833 0.500 CB 1.096 7 residues pruned to eliminate duplicates Z: 10 4.290 1.410 0.572 0.722 1.000 0.778 CB 0.528 Z: 8 6.845 1.622 0.675 0.482 1.000 0.714 CB 0.970 12 residues pruned to eliminate duplicates Z: 8 3.004 1.400 0.563 0.296 0.714 0.571 CB 0.913 3 residues pruned to eliminate duplicates Z: 6 2.974 1.637 0.221 0.588 0.800 0.800 CB 0.764 Z: 9 11.320 1.634 0.768 0.775 1.000 0.875 CB 1.087 15 residues pruned to eliminate duplicates Z: 10 5.069 1.806 0.282 0.444 0.778 0.667 CB 0.994 10 residues pruned to eliminate duplicates 6 0.879 1.457 0.121 0.277 0.600 0.400 CB 0.516 ? Z: 10 5.311 1.846 0.007 0.387 0.778 0.556 N 1.380 Z: 6 2.946 1.382 0.288 0.287 1.000 0.600 CB 0.941 Z: 11 6.619 1.764 0.176 0.655 0.900 0.600 CB 0.970 Z: 11 6.124 1.579 0.330 0.436 0.900 0.500 CB 1.095 Z: 14 7.070 1.724 0.190 0.486 0.923 0.385 CB 1.050 14 residues pruned to eliminate duplicates Z: 11 3.916 1.430 0.855 0.238 0.700 0.400 CB 0.904 Z: 6 2.761 1.454 0.017 0.670 0.800 0.800 CB 0.891 Z: 15 7.517 1.779 0.017 0.539 0.857 0.571 CB 1.247 16 residues pruned to eliminate duplicates Z: 26 7.528 1.734 0.106 0.316 0.840 0.600 CB 1.145 26 residues pruned to eliminate duplicates Z: 9 6.535 1.595 0.373 0.527 1.000 0.500 CB 1.028 Z: 13 6.749 1.624 0.332 0.549 0.917 0.750 CB 0.937 13 residues pruned to eliminate duplicates Z: 9 4.006 1.589 0.151 0.359 0.875 0.375 CB 1.030 9 residues pruned to eliminate duplicates Z: 8 3.407 1.512 0.480 0.228 0.714 0.429 O 1.106 Z: 6 5.455 1.807 0.299 0.561 0.800 0.600 CB 1.224 Z: 12 7.115 1.640 0.491 0.851 1.000 0.818 CB 0.650 12 residues pruned to eliminate duplicates 10 1.561 1.448 0.402 0.265 0.556 0.444 CB 0.603 ? Z: 10 11.555 1.749 0.134 0.882 1.000 0.778 CB 1.405 10 residues pruned to eliminate duplicates Z: 26 11.517 1.727 0.555 0.319 0.840 0.360 CB 1.247 34 residues pruned to eliminate duplicates Z: 14 5.022 1.638 0.313 0.280 0.846 0.385 CB 0.982 14 residues pruned to eliminate duplicates Z: 10 5.629 1.636 0.665 0.417 0.667 0.444 CB 1.126 10 residues pruned to eliminate duplicates Z: 7 3.094 1.307 0.395 0.265 1.000 0.333 CB 0.906 Z: 9 3.528 1.453 0.520 0.318 0.750 0.250 CB 0.920 Z: 6 2.344 1.561 0.579 0.222 0.600 0.400 CB 0.981 Z: 15 11.482 1.690 0.668 0.581 1.000 0.714 CB 1.007 15 residues pruned to eliminate duplicates Z: 17 10.333 1.682 0.628 0.551 0.812 0.562 CB 1.105 17 residues pruned to eliminate duplicates Z: 11 3.880 1.515 0.498 0.247 0.800 0.400 N 0.904 Z: 7 2.254 1.026 0.606 0.399 0.833 0.333 N 0.746 Z: 10 3.989 1.493 0.139 0.467 0.778 0.444 CB 1.039 5 residues pruned to eliminate duplicates Z: 20 8.951 1.705 0.576 0.358 0.737 0.579 CB 1.208 20 residues pruned to eliminate duplicates Z: 7 4.296 1.534 0.218 0.250 1.000 0.333 CA 1.252 Z: 7 5.098 1.557 0.377 0.598 0.667 0.500 CB 1.326 Z: 7 2.943 1.347 0.216 0.534 1.000 0.667 CB 0.709 Z: 7 2.328 1.564 -0.073 0.671 0.833 0.333 CB 0.672 7 residues pruned to eliminate duplicates Z: 18 10.581 1.859 0.479 0.491 0.941 0.588 CB 1.000 18 residues pruned to eliminate duplicates Z: 11 4.899 1.604 0.288 0.403 0.800 0.700 CB 1.038 11 residues pruned to eliminate duplicates Z: 12 6.166 1.583 0.236 0.490 0.909 0.818 CB 1.055 8 residues pruned to eliminate duplicates Z: 7 5.095 1.543 0.398 0.510 0.833 0.333 CB 1.146 Z: 9 9.038 1.552 0.804 0.564 0.875 0.500 CB 1.225 7 residues pruned to eliminate duplicates Z: 13 12.439 1.809 0.544 0.603 0.917 0.583 CB 1.272 13 residues pruned to eliminate duplicates Z: 6 4.674 1.479 0.789 0.562 1.000 0.400 CB 0.744 Z: 22 9.866 1.669 0.466 0.449 0.905 0.619 CB 1.024 18 residues pruned to eliminate duplicates Z: 14 11.613 1.617 0.705 0.761 0.846 0.615 CB 1.094 14 residues pruned to eliminate duplicates Z: 7 2.354 1.479 0.672 0.286 0.833 0.500 CB 0.593 Z: 17 7.112 1.633 0.310 0.414 0.875 0.562 CB 1.040 17 residues pruned to eliminate duplicates Z: 11 6.505 1.558 0.528 0.299 0.800 0.700 CB 1.351 Z: 9 3.415 1.525 0.154 0.371 0.750 0.375 CB 1.050 Z: 6 3.407 1.497 0.154 0.292 1.000 0.800 O 1.114 6 residues pruned to eliminate duplicates Z: 9 8.085 1.630 0.455 0.807 1.000 0.625 CB 0.922 10 residues pruned to eliminate duplicates Z: 10 8.502 1.775 0.566 0.695 1.000 0.778 CB 0.854 17 residues pruned to eliminate duplicates 6 1.843 1.072 0.578 0.322 0.800 0.400 O 0.741 ? Z: 9 7.542 1.678 0.389 0.619 0.875 0.500 CB 1.169 9 residues pruned to eliminate duplicates Z: 8 5.879 1.491 0.524 0.680 1.000 0.571 CB 0.828 6 residues pruned to eliminate duplicates Z: 10 2.875 1.254 0.582 0.321 0.556 0.556 N 1.059 Z: 11 9.004 1.788 0.674 0.494 1.000 0.700 CB 0.957 7 residues pruned to eliminate duplicates Z: 7 5.307 1.585 0.619 0.569 0.833 0.667 CB 0.948 Z: 6 3.132 1.365 0.618 0.690 1.000 0.800 CB 0.533 Z: 8 10.235 1.698 0.786 0.827 1.000 0.714 CB 0.961 8 residues pruned to eliminate duplicates Z: 18 11.498 1.677 0.622 0.509 0.941 0.706 CB 1.080 18 residues pruned to eliminate duplicates Z: 7 5.437 1.405 0.649 0.391 1.000 0.833 O 1.075 Z: 8 4.048 1.637 0.662 0.434 0.571 0.429 CB 1.054 Z: 7 5.872 1.733 0.614 0.560 0.833 0.667 CB 0.970 Z: 10 5.271 1.361 0.630 0.616 0.778 0.667 N 0.913 8 residues pruned to eliminate duplicates Z: 11 2.468 1.450 0.035 0.228 0.700 0.400 CB 1.020 Z: 11 4.762 1.838 0.056 0.505 1.000 0.800 CB 0.772 6 residues pruned to eliminate duplicates Z: 7 6.636 1.444 0.377 0.819 1.000 0.833 O 1.033 Z: 7 5.663 1.696 -0.122 0.805 1.000 0.833 CB 1.189 7 residues pruned to eliminate duplicates Z: 7 6.431 1.583 0.387 0.724 1.000 1.000 CB 0.977 6 1.538 1.342 0.017 0.410 0.800 0.600 N 0.692 ? Z: 6 2.814 1.350 0.515 0.299 0.800 0.400 N 0.963 Z: 19 6.007 1.611 0.720 0.250 0.778 0.500 CB 0.876 19 residues pruned to eliminate duplicates Z: 10 5.045 1.750 0.403 0.269 0.889 0.444 CB 1.003 10 residues pruned to eliminate duplicates Z: 7 4.865 1.470 0.570 0.777 1.000 0.667 CB 0.674 Z: 8 2.752 1.445 0.187 0.306 0.714 0.571 CB 1.054 8 residues pruned to eliminate duplicates Z: 7 5.484 1.557 0.265 0.620 0.833 0.833 N 1.217 Z: 6 4.015 1.463 0.396 0.635 1.000 0.600 CB 0.774 Z: 13 10.249 1.804 0.582 0.598 0.833 0.667 CB 1.133 13 residues pruned to eliminate duplicates 6 1.899 1.411 0.253 0.300 0.600 0.400 O 1.001 ? Z: 10 6.010 1.581 0.557 0.544 0.778 0.667 CB 1.002 Z: 12 17.140 1.755 0.698 0.721 1.000 0.818 CB 1.420 13 residues pruned to eliminate duplicates Z: 6 3.090 1.375 0.153 0.473 1.000 1.000 N 0.895 Z: 8 3.585 1.251 0.607 0.342 0.714 0.571 N 1.120 Z: 6 7.439 1.576 0.606 0.608 1.000 0.600 CB 1.186 Z: 9 8.635 1.759 0.712 0.453 0.875 0.500 CB 1.216 Z: 11 5.044 1.623 0.276 0.386 0.800 0.500 CB 1.087 18 residues pruned to eliminate duplicates Z: 9 2.804 1.295 0.433 0.219 0.875 0.500 CB 0.849 Z: 8 5.100 1.652 0.347 0.412 0.857 0.571 CB 1.108 8 residues pruned to eliminate duplicates Z: 10 6.789 1.666 0.183 0.597 1.000 0.667 CB 1.047 10 residues pruned to eliminate duplicates Z: 6 2.274 1.107 0.112 0.824 1.000 0.600 N 0.624 Z: 7 2.219 1.431 0.837 0.206 0.667 0.167 CB 0.731 6 1.816 1.402 0.488 0.273 0.800 0.400 CB 0.630 ? Z: 11 8.044 1.580 0.659 0.422 0.900 0.500 CB 1.169 7 residues pruned to eliminate duplicates Z: 17 8.639 1.730 0.475 0.331 0.750 0.375 CB 1.357 16 residues pruned to eliminate duplicates Z: 6 2.567 1.470 0.017 0.465 0.800 0.400 N 0.994 Z: 6 2.821 1.357 0.476 0.298 0.800 0.400 O 0.986 Z: 6 4.862 1.464 0.808 0.424 1.000 0.800 N 0.889 Z: 9 4.527 1.537 0.419 0.541 0.750 0.500 CB 0.939 Z: 7 3.333 1.167 0.286 0.595 1.000 0.500 CB 0.829 Z: 10 2.965 1.580 0.220 0.357 0.778 0.222 CB 0.769 10 residues pruned to eliminate duplicates Z: 7 2.671 1.232 0.725 0.556 0.667 0.500 CB 0.729 Z: 6 3.719 1.286 0.217 0.724 1.000 0.600 CB 0.868 Z: 23 8.838 1.802 0.438 0.466 0.818 0.591 CB 0.920 23 residues pruned to eliminate duplicates Z: 9 2.339 1.399 0.324 0.346 0.500 0.500 N 1.055 Z: 10 8.770 1.534 0.863 0.689 0.778 0.556 CB 1.106 Z: 14 5.462 1.575 0.173 0.357 0.846 0.615 CB 1.130 14 residues pruned to eliminate duplicates Z: 7 6.640 1.799 0.708 0.681 1.000 0.667 CB 0.747 Z: 7 4.923 1.561 0.243 0.627 0.833 0.500 CB 1.103 Z: 6 3.027 1.548 0.466 0.228 0.800 0.200 CB 1.025 Z: 7 4.094 1.464 0.465 0.379 0.833 0.500 CB 1.064 Z: 9 4.179 1.618 0.463 0.361 0.750 0.625 CB 0.967 Z: 9 4.814 1.685 0.410 0.596 0.875 0.625 CB 0.747 9 residues pruned to eliminate duplicates 6 0.879 1.285 0.256 0.294 0.600 0.400 CB 0.511 ? Z: 7 5.948 1.540 0.299 0.505 1.000 0.667 CB 1.207 6 1.834 1.472 0.124 0.462 0.800 0.600 N 0.645 ? Z: 7 4.670 1.250 0.467 0.799 1.000 0.667 CB 0.800 Z: 9 4.395 1.509 0.638 0.343 0.750 0.625 CB 0.994 Z: 58 19.075 1.825 0.603 0.429 0.860 0.632 CB 1.081 57 residues pruned to eliminate duplicates Z: 12 10.280 1.583 0.338 0.908 1.000 0.818 CB 1.039 12 residues pruned to eliminate duplicates Z: 9 6.829 1.608 0.614 0.543 0.875 0.625 N 1.019 9 residues pruned to eliminate duplicates Z: 13 4.876 1.406 0.482 0.356 0.750 0.250 CB 1.052 6 0.918 1.252 0.028 0.300 0.800 0.600 O 0.498 ? Z: 6 4.079 1.685 0.502 0.682 0.800 0.600 CB 0.762 6 residues pruned to eliminate duplicates Z: 12 4.890 1.836 0.289 0.297 0.818 0.273 CB 0.956 12 residues pruned to eliminate duplicates Z: 12 3.968 1.701 0.744 0.465 0.636 0.455 CB 0.657 7 residues pruned to eliminate duplicates Z: 8 5.498 1.343 0.627 0.345 1.000 0.571 O 1.125 Z: 9 8.318 1.720 0.622 0.441 0.875 0.625 CB 1.280 9 residues pruned to eliminate duplicates Z: 8 7.009 1.749 0.731 0.551 1.000 0.286 CB 0.832 6 1.900 1.338 0.077 0.564 0.600 0.400 CB 0.923 ? Using tripeptides from previous cycle as seeds Z: 7 6.934 1.736 0.874 0.600 0.667 0.667 CB 1.186 7 residues pruned to eliminate duplicates Z: 11 6.118 1.401 0.632 0.410 0.900 0.700 N 1.033 10 residues pruned to eliminate duplicates Z: 7 3.954 1.322 0.540 0.343 1.000 0.833 CB 0.940 4 residues pruned to eliminate duplicates Z: 6 4.247 1.337 0.625 0.388 1.000 0.800 CA 0.985 6 residues pruned to eliminate duplicates Z: 8 9.141 1.716 0.763 0.577 0.857 0.857 CB 1.238 10 residues pruned to eliminate duplicates Z: 6 2.973 1.088 0.535 0.407 1.000 1.000 CB 0.878 6 residues pruned to eliminate duplicates Z: 7 10.369 1.750 0.935 0.653 1.000 0.833 CB 1.084 7 residues pruned to eliminate duplicates Z: 7 6.501 1.498 1.222 0.387 0.833 0.667 CB 1.078 7 residues pruned to eliminate duplicates Z: 7 8.212 1.725 0.687 0.524 0.833 0.833 N 1.351 7 residues pruned to eliminate duplicates Z: 7 8.470 1.708 0.556 0.708 0.833 0.833 N 1.292 8 residues pruned to eliminate duplicates Z: 6 3.353 1.330 0.971 0.342 0.800 0.200 CB 0.849 7 residues pruned to eliminate duplicates Z: 9 2.665 1.257 0.222 0.203 1.000 0.250 CB 0.873 Z: 6 4.761 1.383 0.903 0.276 1.000 0.400 CB 1.042 15 residues pruned to eliminate duplicates Z: 7 4.450 1.562 0.586 0.530 0.667 0.667 N 1.067 7 residues pruned to eliminate duplicates Z: 16 10.278 1.644 0.753 0.632 0.800 0.733 CB 1.017 15 residues pruned to eliminate duplicates Z: 6 8.065 1.369 0.977 0.615 1.000 0.800 CB 1.195 6 residues pruned to eliminate duplicates Z: 24 10.103 1.567 0.543 0.371 0.913 0.522 CB 1.095 17 residues pruned to eliminate duplicates 6 1.571 1.465 0.202 0.198 0.600 0.400 CB 0.952 ? Z: 6 3.459 1.270 0.659 0.477 1.000 0.800 O 0.751 Z: 7 3.413 1.301 0.258 0.425 0.833 0.333 CB 1.105 Z: 6 5.091 1.494 0.392 0.423 1.000 0.200 CA 1.185 Z: 6 4.074 1.415 0.737 0.487 1.000 0.800 CA 0.751 12 residues pruned to eliminate duplicates Z: 16 9.864 1.664 0.417 0.468 0.933 0.467 CB 1.196 20 residues pruned to eliminate duplicates Z: 6 2.854 1.243 0.735 0.382 1.000 0.600 CA 0.671 6 residues pruned to eliminate duplicates Z: 9 14.166 1.871 0.737 0.661 1.000 0.500 CB 1.327 9 residues pruned to eliminate duplicates Z: 15 9.190 1.692 0.509 0.427 0.786 0.571 CB 1.321 15 residues pruned to eliminate duplicates Z: 9 9.966 1.887 0.367 0.642 0.875 0.875 CA 1.368 9 residues pruned to eliminate duplicates Z: 10 8.670 1.744 0.378 0.699 0.889 0.556 CA 1.129 10 residues pruned to eliminate duplicates Z: 11 6.479 1.561 0.517 0.329 0.900 0.600 N 1.159 Z: 6 3.022 1.617 0.591 0.348 0.800 0.800 CB 0.774 6 residues pruned to eliminate duplicates Z: 7 4.361 1.584 0.713 0.431 0.667 0.667 CA 1.057 7 residues pruned to eliminate duplicates Z: 6 3.632 1.393 0.252 0.454 1.000 0.600 CB 0.977 5 residues pruned to eliminate duplicates Z: 6 6.523 1.811 0.384 0.457 1.000 0.800 CB 1.216 6 residues pruned to eliminate duplicates Z: 9 9.488 1.820 0.558 0.476 0.875 0.625 CB 1.385 9 residues pruned to eliminate duplicates 6 1.080 0.983 -0.223 0.455 1.000 0.400 CA 0.662 ? Z: 6 4.655 1.596 0.494 0.290 1.000 0.400 CB 1.105 Z: 9 4.364 1.248 0.906 0.452 0.750 0.375 CB 0.909 Z: 6 3.206 1.499 0.678 0.299 0.600 0.600 O 1.190 6 residues pruned to eliminate duplicates Z: 8 5.539 1.560 0.603 0.304 0.857 0.143 N 1.214 Z: 6 6.783 1.742 0.635 0.416 1.000 0.400 N 1.163 Z: 6 5.093 1.749 0.681 0.297 0.800 0.200 CB 1.214 Z: 6 4.896 1.277 0.674 0.647 1.000 0.200 N 0.893 Z: 7 8.305 1.584 0.820 0.614 1.000 0.667 N 1.056 7 residues pruned to eliminate duplicates Z: 15 13.558 1.779 0.851 0.536 0.857 0.571 CB 1.239 15 residues pruned to eliminate duplicates Z: 15 14.119 1.815 0.667 0.651 0.857 0.714 CB 1.264 15 residues pruned to eliminate duplicates Z: 6 4.973 1.414 0.375 0.374 1.000 0.600 O 1.309 6 1.071 1.336 0.536 0.306 0.600 0.400 CB 0.483 ? Z: 7 3.385 1.145 0.853 0.426 1.000 0.667 N 0.704 7 residues pruned to eliminate duplicates Z: 9 8.431 1.903 0.993 0.649 0.875 0.750 CB 0.782 9 residues pruned to eliminate duplicates Z: 6 5.344 1.640 1.008 0.356 1.000 0.800 CB 0.849 Z: 8 6.002 1.537 0.405 0.492 1.000 0.714 CB 1.059 Z: 7 3.619 1.599 0.337 0.441 0.833 0.667 CB 0.881 7 residues pruned to eliminate duplicates Z: 31 13.031 1.778 0.655 0.431 0.867 0.533 CB 1.002 57 residues pruned to eliminate duplicates Z: 6 3.020 1.406 -0.032 0.414 1.000 0.800 CB 1.085 6 residues pruned to eliminate duplicates Z: 8 7.343 1.896 0.516 0.320 1.000 0.571 CB 1.177 8 residues pruned to eliminate duplicates Z: 16 5.712 1.677 0.337 0.202 0.867 0.467 CB 1.082 16 residues pruned to eliminate duplicates Z: 10 3.174 1.450 0.376 0.242 0.778 0.222 CB 0.918 8 residues pruned to eliminate duplicates Z: 15 9.433 1.561 0.344 0.768 0.929 0.786 CB 1.020 15 residues pruned to eliminate duplicates Z: 22 8.840 1.529 0.531 0.466 0.810 0.476 CB 1.053 22 residues pruned to eliminate duplicates Z: 13 7.019 1.669 0.303 0.541 0.750 0.667 N 1.194 13 residues pruned to eliminate duplicates Z: 11 4.634 1.561 0.619 0.613 0.500 0.500 N 1.042 11 residues pruned to eliminate duplicates Z: 15 12.202 1.653 0.889 0.644 0.929 0.643 CB 0.983 15 residues pruned to eliminate duplicates Z: 14 11.388 1.635 0.682 0.722 1.000 0.692 CB 0.940 14 residues pruned to eliminate duplicates Z: 22 10.693 1.499 0.721 0.482 0.952 0.476 CB 0.967 31 residues pruned to eliminate duplicates Z: 15 10.454 1.599 0.725 0.785 0.786 0.286 CB 1.003 15 residues pruned to eliminate duplicates Z: 23 12.458 1.607 0.444 0.608 0.955 0.773 CB 1.082 23 residues pruned to eliminate duplicates Z: 12 12.167 1.747 0.533 0.712 0.909 0.636 CB 1.244 12 residues pruned to eliminate duplicates Z: 18 12.002 1.642 0.522 0.574 0.941 0.647 CB 1.151 18 residues pruned to eliminate duplicates Z: 14 12.470 1.672 0.634 0.677 1.000 0.538 CB 1.076 14 residues pruned to eliminate duplicates Z: 10 6.895 1.578 0.417 0.475 0.889 0.556 CB 1.187 8 residues pruned to eliminate duplicates Z: 7 8.133 1.542 0.595 0.528 1.000 0.667 CA 1.313 10 residues pruned to eliminate duplicates Z: 6 3.828 1.300 0.807 0.463 0.800 0.600 N 0.946 6 residues pruned to eliminate duplicates Z: 9 6.689 1.590 0.437 0.481 0.875 0.625 CA 1.206 9 residues pruned to eliminate duplicates Z: 6 3.429 1.408 0.149 0.397 1.000 0.800 N 1.056 Z: 6 5.260 1.642 0.468 0.478 1.000 0.600 CB 0.998 6 residues pruned to eliminate duplicates Z: 14 5.774 1.606 0.503 0.294 0.846 0.538 CB 0.988 10 residues pruned to eliminate duplicates Z: 6 3.734 1.690 0.073 0.368 1.000 0.400 CB 1.060 6 residues pruned to eliminate duplicates Z: 14 10.493 1.773 0.671 0.436 1.000 0.692 CB 1.049 18 residues pruned to eliminate duplicates Z: 6 3.149 1.472 0.353 0.370 1.000 0.600 O 0.812 6 residues pruned to eliminate duplicates Z: 7 7.285 1.810 0.279 0.408 1.000 0.667 N 1.414 7 residues pruned to eliminate duplicates 7 1.987 1.302 0.336 0.341 0.667 0.333 N 0.831 ? Z: 6 7.526 1.787 0.303 0.628 1.000 0.600 N 1.282 13 residues pruned to eliminate duplicates Z: 7 5.341 1.664 0.343 0.423 0.833 0.500 CB 1.268 7 residues pruned to eliminate duplicates Z: 6 6.904 1.782 0.365 0.687 0.800 0.400 O 1.337 5 residues pruned to eliminate duplicates Z: 6 5.820 1.553 0.393 0.667 1.000 0.400 N 1.031 6 residues pruned to eliminate duplicates Z: 6 6.367 1.820 0.377 0.537 0.800 0.400 N 1.370 6 residues pruned to eliminate duplicates Z: 9 5.434 1.851 0.616 0.313 0.625 0.250 CB 1.265 9 residues pruned to eliminate duplicates Z: 11 6.887 1.965 0.261 0.319 0.800 0.400 CB 1.342 14 residues pruned to eliminate duplicates Z: 6 2.601 1.288 0.340 0.444 0.800 0.200 CB 0.892 Z: 6 2.101 1.396 0.337 0.541 0.800 0.800 CB 0.604 Z: 6 6.152 1.521 0.584 0.391 1.000 0.400 CA 1.282 Z: 6 3.266 1.638 0.059 0.422 0.800 0.200 CB 1.141 6 residues pruned to eliminate duplicates Z: 24 9.228 1.752 0.252 0.454 0.913 0.522 CB 1.006 24 residues pruned to eliminate duplicates Z: 11 5.958 1.732 0.576 0.449 0.800 0.400 CB 0.909 11 residues pruned to eliminate duplicates Z: 22 9.657 1.763 0.580 0.499 0.905 0.476 CB 0.837 22 residues pruned to eliminate duplicates Z: 15 7.473 1.595 0.623 0.450 0.857 0.286 CB 0.947 15 residues pruned to eliminate duplicates Z: 14 9.537 1.714 0.552 0.487 0.923 0.462 CB 1.091 14 residues pruned to eliminate duplicates Z: 14 7.623 1.567 0.541 0.494 0.846 0.538 CB 1.041 14 residues pruned to eliminate duplicates Z: 7 6.692 1.865 0.781 0.682 1.000 0.667 CB 0.696 7 residues pruned to eliminate duplicates Z: 7 2.951 1.419 0.527 0.433 0.667 0.000 N 0.893 Z: 6 3.489 1.455 0.642 0.326 0.800 0.600 O 0.989 7 residues pruned to eliminate duplicates Z: 8 4.709 1.273 0.565 0.479 0.857 0.429 N 1.065 7 residues pruned to eliminate duplicates Z: 9 7.921 1.641 0.406 0.650 0.750 0.750 CB 1.408 12 residues pruned to eliminate duplicates Z: 8 6.869 1.686 0.392 0.581 0.857 0.857 CB 1.194 8 residues pruned to eliminate duplicates Z: 26 9.939 1.651 0.568 0.353 0.920 0.440 CB 0.979 28 residues pruned to eliminate duplicates Z: 10 13.564 1.724 0.647 0.848 1.000 0.667 CB 1.181 10 residues pruned to eliminate duplicates Z: 21 9.619 1.678 0.544 0.503 0.800 0.450 CB 1.035 17 residues pruned to eliminate duplicates Z: 7 10.916 1.705 0.681 0.821 1.000 0.500 CB 1.177 7 residues pruned to eliminate duplicates Z: 24 13.724 1.703 0.630 0.538 0.913 0.652 CB 1.087 26 residues pruned to eliminate duplicates Z: 13 16.923 1.713 0.780 0.906 1.000 0.833 CB 1.139 17 residues pruned to eliminate duplicates Z: 7 8.106 1.716 0.609 0.804 0.833 0.833 CB 1.103 7 residues pruned to eliminate duplicates Z: 13 17.917 1.674 0.840 0.858 1.000 0.750 CB 1.237 13 residues pruned to eliminate duplicates Z: 11 11.238 1.790 0.730 0.777 0.800 0.600 CB 1.124 11 residues pruned to eliminate duplicates Z: 10 6.563 1.608 0.651 0.460 0.889 0.778 CB 0.965 10 residues pruned to eliminate duplicates Z: 27 9.547 1.706 0.539 0.311 0.769 0.500 CB 1.143 27 residues pruned to eliminate duplicates Z: 6 3.940 1.491 0.566 0.463 0.800 0.400 O 0.979 6 residues pruned to eliminate duplicates Z: 7 5.063 1.591 0.504 0.480 0.833 0.333 CB 1.058 7 residues pruned to eliminate duplicates Z: 11 4.403 1.462 0.454 0.391 0.800 0.300 CB 0.919 11 residues pruned to eliminate duplicates Z: 27 11.451 1.697 0.568 0.331 0.808 0.423 CB 1.258 28 residues pruned to eliminate duplicates Z: 7 7.422 1.563 0.954 0.455 1.000 0.500 CA 1.039 9 residues pruned to eliminate duplicates Z: 6 4.070 1.422 0.944 0.276 0.800 0.800 N 1.061 6 residues pruned to eliminate duplicates Z: 18 10.526 1.766 0.708 0.325 0.882 0.529 CB 1.162 19 residues pruned to eliminate duplicates Z: 7 6.707 1.730 0.186 0.594 1.000 0.500 CB 1.219 7 residues pruned to eliminate duplicates Z: 15 7.975 1.718 0.598 0.281 0.786 0.429 CB 1.265 15 residues pruned to eliminate duplicates Z: 13 7.550 1.773 0.539 0.298 0.833 0.417 CB 1.201 13 residues pruned to eliminate duplicates Z: 13 10.015 1.749 0.609 0.318 0.917 0.250 N 1.371 13 residues pruned to eliminate duplicates 6 1.625 1.665 0.363 0.135 0.600 0.000 CB 0.841 ? Z: 11 7.881 1.769 0.689 0.480 0.800 0.500 CB 1.064 21 residues pruned to eliminate duplicates Z: 6 4.937 1.604 0.561 0.310 1.000 0.400 CA 1.088 Z: 7 4.181 1.316 0.869 0.501 1.000 0.667 CB 0.693 7 residues pruned to eliminate duplicates Z: 14 12.422 1.924 0.323 0.564 0.923 0.692 CB 1.378 13 residues pruned to eliminate duplicates Z: 6 3.069 1.532 0.305 0.434 1.000 1.000 CA 0.735 Z: 6 6.461 1.711 0.872 0.649 1.000 0.600 CB 0.785 6 residues pruned to eliminate duplicates Z: 10 7.395 1.688 0.565 0.634 0.889 0.667 CB 0.926 10 residues pruned to eliminate duplicates Z: 16 11.490 1.801 0.484 0.603 0.933 0.467 CB 1.078 16 residues pruned to eliminate duplicates Z: 7 8.777 1.788 0.469 0.777 1.000 0.833 CB 1.068 8 residues pruned to eliminate duplicates Z: 6 3.939 1.452 0.495 0.459 1.000 0.600 CA 0.846 6 residues pruned to eliminate duplicates Z: 9 6.479 1.742 0.830 0.370 0.750 0.375 CB 1.101 9 residues pruned to eliminate duplicates Z: 20 11.190 1.673 0.840 0.472 0.895 0.526 CB 0.959 20 residues pruned to eliminate duplicates Z: 11 7.105 1.693 0.800 0.234 0.800 0.300 CB 1.255 11 residues pruned to eliminate duplicates Z: 18 8.869 1.842 0.469 0.311 0.824 0.412 CB 1.191 18 residues pruned to eliminate duplicates Z: 19 9.184 1.764 0.602 0.298 0.944 0.389 CB 1.016 19 residues pruned to eliminate duplicates Z: 24 12.274 1.743 0.759 0.401 0.826 0.391 CB 1.122 24 residues pruned to eliminate duplicates Z: 18 7.440 1.774 0.561 0.337 0.765 0.471 CB 1.018 18 residues pruned to eliminate duplicates Z: 15 4.003 1.617 0.371 0.238 0.643 0.571 CB 1.017 15 residues pruned to eliminate duplicates Z: 19 9.071 1.797 0.591 0.325 0.889 0.556 CB 1.020 19 residues pruned to eliminate duplicates Z: 24 8.439 1.630 0.506 0.285 0.957 0.565 CB 0.955 24 residues pruned to eliminate duplicates Z: 17 6.244 1.598 0.439 0.259 0.938 0.562 CB 0.954 17 residues pruned to eliminate duplicates Z: 25 8.155 1.661 0.451 0.361 0.708 0.417 CB 1.133 25 residues pruned to eliminate duplicates Z: 15 8.245 1.630 0.205 0.417 0.929 0.643 CB 1.317 15 residues pruned to eliminate duplicates Z: 33 11.200 1.659 0.466 0.397 0.875 0.562 CB 1.037 33 residues pruned to eliminate duplicates Z: 15 6.547 1.559 0.398 0.542 1.000 0.714 CB 0.770 15 residues pruned to eliminate duplicates Z: 19 8.889 1.641 0.503 0.395 0.889 0.444 CB 1.068 19 residues pruned to eliminate duplicates Z: 16 5.031 1.376 0.214 0.369 0.867 0.333 N 1.033 16 residues pruned to eliminate duplicates Z: 14 6.163 1.562 0.518 0.597 0.923 0.769 CB 0.712 14 residues pruned to eliminate duplicates Z: 28 8.353 1.546 0.552 0.448 0.815 0.593 CB 0.868 28 residues pruned to eliminate duplicates Z: 13 6.014 1.662 0.275 0.497 1.000 0.833 CB 0.822 13 residues pruned to eliminate duplicates Z: 24 10.488 1.647 0.451 0.507 1.000 0.739 CB 0.908 24 residues pruned to eliminate duplicates Z: 7 3.398 1.436 0.970 0.428 1.000 0.500 CB 0.528 7 residues pruned to eliminate duplicates Z: 10 9.203 1.651 1.187 0.449 0.889 0.667 CB 1.007 9 residues pruned to eliminate duplicates Z: 6 7.482 1.500 1.234 0.389 1.000 1.000 CB 1.123 6 residues pruned to eliminate duplicates Z: 11 6.760 1.731 0.272 0.352 0.900 0.400 CB 1.267 11 residues pruned to eliminate duplicates Z: 9 5.048 1.802 0.399 0.288 0.875 0.500 CB 1.027 Z: 6 10.094 1.875 0.509 0.522 1.000 0.600 N 1.562 8 residues pruned to eliminate duplicates Z: 6 6.747 1.524 0.463 0.554 1.000 0.400 N 1.284 6 residues pruned to eliminate duplicates Z: 6 5.026 1.682 0.287 0.367 0.800 0.200 CA 1.498 4 residues pruned to eliminate duplicates Z: 6 4.763 1.763 0.700 0.261 1.000 0.200 CB 0.934 6 residues pruned to eliminate duplicates Z: 11 6.729 1.758 0.459 0.638 1.000 0.600 CB 0.729 11 residues pruned to eliminate duplicates Z: 6 5.007 1.809 0.543 0.293 0.800 0.400 N 1.264 6 residues pruned to eliminate duplicates Z: 12 8.528 1.884 0.820 0.436 0.818 0.455 CB 0.979 15 residues pruned to eliminate duplicates Z: 6 3.288 1.450 0.507 0.342 0.800 0.800 N 0.999 6 residues pruned to eliminate duplicates Z: 6 5.470 1.921 0.937 0.572 0.800 0.600 CB 0.766 6 residues pruned to eliminate duplicates Z: 7 6.524 1.423 0.842 0.547 1.000 0.500 CB 0.971 7 residues pruned to eliminate duplicates Z: 9 4.615 1.756 0.389 0.210 1.000 0.500 CB 0.943 9 residues pruned to eliminate duplicates Z: 9 3.675 1.772 0.059 0.285 0.875 0.500 CB 1.008 9 residues pruned to eliminate duplicates Z: 13 4.935 1.620 0.381 0.275 0.917 0.333 CB 0.896 13 residues pruned to eliminate duplicates Z: 16 4.178 1.535 0.295 0.262 0.867 0.333 CB 0.821 16 residues pruned to eliminate duplicates Z: 10 9.170 1.714 0.475 0.587 1.000 0.667 CB 1.112 9 residues pruned to eliminate duplicates Z: 6 4.623 1.494 0.635 0.367 0.800 0.200 CB 1.221 7 residues pruned to eliminate duplicates Z: 6 2.208 1.434 0.608 0.173 0.600 0.200 CB 1.061 Z: 7 4.679 1.566 0.352 0.419 1.000 0.667 CB 0.982 Z: 10 4.854 1.408 0.681 0.398 0.889 0.444 CB 0.857 10 residues pruned to eliminate duplicates Z: 14 12.165 1.714 0.710 0.630 1.000 0.692 CB 1.018 14 residues pruned to eliminate duplicates Z: 18 14.283 1.836 0.649 0.394 1.000 0.882 CB 1.280 18 residues pruned to eliminate duplicates Z: 20 11.000 1.803 0.471 0.333 0.842 0.474 CB 1.357 20 residues pruned to eliminate duplicates Z: 24 14.612 1.793 0.604 0.423 0.957 0.652 CB 1.200 30 residues pruned to eliminate duplicates Z: 6 6.228 1.869 0.044 0.487 1.000 0.600 N 1.445 6 residues pruned to eliminate duplicates Z: 38 15.120 1.719 0.610 0.402 0.946 0.514 CB 1.052 38 residues pruned to eliminate duplicates Z: 29 18.070 1.752 0.682 0.469 1.000 0.571 CB 1.197 29 residues pruned to eliminate duplicates Z: 20 14.382 1.821 0.523 0.410 0.947 0.737 CB 1.380 20 residues pruned to eliminate duplicates Z: 29 15.898 1.791 0.602 0.475 0.964 0.643 CB 1.114 29 residues pruned to eliminate duplicates Z: 26 17.401 1.822 0.643 0.548 0.960 0.600 CB 1.156 26 residues pruned to eliminate duplicates Z: 26 15.301 1.826 0.484 0.494 0.960 0.640 CB 1.183 26 residues pruned to eliminate duplicates Z: 27 18.739 1.852 0.625 0.437 0.962 0.615 CB 1.355 38 residues pruned to eliminate duplicates Z: 7 3.695 1.308 0.669 0.293 0.833 0.167 CA 1.045 Z: 10 5.292 1.506 0.586 0.256 0.778 0.222 O 1.257 Z: 6 4.986 1.687 0.251 0.289 1.000 0.400 CB 1.339 Z: 7 4.861 1.415 0.657 0.434 0.833 0.833 CA 1.088 Z: 6 5.077 1.346 0.930 0.438 1.000 0.600 O 0.931 6 residues pruned to eliminate duplicates Z: 11 6.167 1.577 0.792 0.295 0.700 0.600 CB 1.240 11 residues pruned to eliminate duplicates Z: 20 11.543 1.788 0.477 0.457 0.842 0.526 CB 1.244 21 residues pruned to eliminate duplicates Z: 6 5.852 1.733 0.432 0.391 0.800 0.600 N 1.479 6 residues pruned to eliminate duplicates Z: 20 11.938 1.784 0.634 0.402 0.842 0.526 CB 1.237 20 residues pruned to eliminate duplicates Z: 11 9.220 1.767 0.478 0.404 0.900 0.600 CB 1.371 11 residues pruned to eliminate duplicates Z: 21 13.721 1.784 0.597 0.450 0.850 0.450 CB 1.333 21 residues pruned to eliminate duplicates Z: 8 4.625 1.532 0.549 0.419 0.714 0.571 CB 1.122 8 residues pruned to eliminate duplicates Z: 15 12.553 1.746 0.878 0.456 0.857 0.643 CB 1.249 14 residues pruned to eliminate duplicates Z: 6 5.220 1.514 0.586 0.360 1.000 0.600 CA 1.130 7 residues pruned to eliminate duplicates Z: 8 5.643 1.891 0.529 0.289 0.857 0.571 CB 1.091 8 residues pruned to eliminate duplicates Z: 10 7.943 1.992 0.391 0.332 0.778 0.333 N 1.476 10 residues pruned to eliminate duplicates Z: 9 8.553 2.080 0.717 0.365 0.625 0.375 CB 1.566 9 residues pruned to eliminate duplicates Z: 24 12.972 1.929 0.638 0.410 0.696 0.652 CB 1.353 24 residues pruned to eliminate duplicates Z: 25 16.296 1.872 0.752 0.405 0.792 0.583 CB 1.416 25 residues pruned to eliminate duplicates 6 1.540 1.258 0.270 0.320 0.800 0.400 CB 0.657 ? Z: 7 4.122 1.567 0.764 0.430 0.833 0.667 CA 0.785 7 residues pruned to eliminate duplicates Z: 25 14.966 1.852 0.584 0.441 0.875 0.583 CB 1.264 25 residues pruned to eliminate duplicates Z: 7 4.465 1.406 0.614 0.533 1.000 0.833 CB 0.778 Z: 6 3.690 1.407 1.164 0.288 0.800 0.600 CB 0.860 6 residues pruned to eliminate duplicates Z: 26 16.902 1.867 0.727 0.469 0.840 0.600 CB 1.287 33 residues pruned to eliminate duplicates Z: 8 3.803 1.398 0.307 0.452 0.714 0.571 CB 1.158 12 residues pruned to eliminate duplicates Z: 6 2.525 1.183 0.887 0.330 0.800 0.600 O 0.761 6 residues pruned to eliminate duplicates Z: 11 9.217 1.611 0.740 0.493 0.800 0.600 N 1.310 13 residues pruned to eliminate duplicates Z: 6 2.175 1.143 0.242 0.435 1.000 0.600 CB 0.733 6 residues pruned to eliminate duplicates Z: 19 11.122 1.579 0.539 0.515 0.889 0.722 CB 1.195 19 residues pruned to eliminate duplicates Z: 19 11.003 1.664 0.481 0.426 0.944 0.556 CB 1.203 19 residues pruned to eliminate duplicates Z: 11 6.127 1.576 0.295 0.489 1.000 0.900 CB 0.961 11 residues pruned to eliminate duplicates 6 1.747 1.438 0.121 0.100 1.000 0.400 CB 0.808 ? Z: 10 3.567 1.608 0.359 0.258 0.778 0.444 CB 0.923 10 residues pruned to eliminate duplicates Z: 6 2.083 1.591 -0.070 0.288 0.800 0.200 CB 0.998 6 residues pruned to eliminate duplicates Z: 14 6.624 1.704 0.306 0.480 0.846 0.385 CB 0.995 14 residues pruned to eliminate duplicates Z: 8 4.312 1.753 0.285 0.534 0.714 0.714 CB 0.980 8 residues pruned to eliminate duplicates Z: 13 6.317 1.678 0.443 0.528 0.833 0.667 CB 0.879 13 residues pruned to eliminate duplicates Z: 11 3.619 1.639 0.323 0.347 0.700 0.500 CB 0.890 11 residues pruned to eliminate duplicates Z: 8 3.869 1.691 0.653 0.377 0.714 0.571 CB 0.836 8 residues pruned to eliminate duplicates Z: 7 3.103 1.744 0.361 0.354 0.833 0.500 CB 0.750 7 residues pruned to eliminate duplicates Z: 9 5.587 1.751 0.408 0.332 0.875 0.500 CB 1.102 9 residues pruned to eliminate duplicates Z: 7 5.745 1.640 0.745 0.584 0.833 0.500 CB 0.908 9 residues pruned to eliminate duplicates Z: 6 4.633 1.394 0.686 0.347 1.000 0.200 CA 1.041 6 residues pruned to eliminate duplicates Z: 6 4.028 1.381 0.770 0.457 0.800 0.800 CB 0.963 Z: 6 3.695 1.324 0.294 0.461 1.000 0.200 O 1.003 Z: 6 3.785 1.327 0.610 0.479 1.000 0.600 O 0.809 Z: 6 2.996 1.378 0.155 0.438 1.000 0.400 CB 0.898 6 residues pruned to eliminate duplicates Z: 13 7.918 1.578 0.186 0.477 1.000 0.500 O 1.250 13 residues pruned to eliminate duplicates Z: 8 5.351 1.635 0.278 0.545 0.714 0.429 CB 1.297 8 residues pruned to eliminate duplicates Z: 11 7.106 1.589 0.323 0.401 1.000 0.600 CB 1.187 11 residues pruned to eliminate duplicates Z: 6 7.482 1.742 0.287 0.555 1.000 0.800 CB 1.414 6 residues pruned to eliminate duplicates Z: 8 6.610 1.650 0.629 0.531 0.714 0.571 N 1.262 8 residues pruned to eliminate duplicates Z: 7 8.247 1.638 0.742 0.588 0.833 0.667 N 1.301 7 residues pruned to eliminate duplicates Z: 15 7.667 1.517 0.397 0.435 0.857 0.357 CB 1.207 13 residues pruned to eliminate duplicates Z: 7 3.156 1.614 0.221 0.328 0.833 0.333 CB 0.947 7 residues pruned to eliminate duplicates Z: 24 11.916 1.799 0.341 0.432 0.826 0.478 CB 1.338 43 residues pruned to eliminate duplicates Z: 6 3.219 1.671 0.381 0.373 0.600 0.000 N 1.192 6 residues pruned to eliminate duplicates Z: 18 7.498 1.803 0.404 0.203 0.824 0.353 CB 1.240 18 residues pruned to eliminate duplicates Z: 10 10.949 1.930 0.592 0.481 0.889 0.778 CB 1.362 10 residues pruned to eliminate duplicates Z: 20 8.144 1.794 0.272 0.296 0.895 0.421 CB 1.149 20 residues pruned to eliminate duplicates Z: 13 8.060 1.797 0.402 0.410 0.833 0.583 CB 1.218 13 residues pruned to eliminate duplicates Z: 16 6.445 1.797 0.206 0.458 0.800 0.467 CB 1.001 16 residues pruned to eliminate duplicates Z: 16 6.608 1.715 0.419 0.368 0.733 0.267 CB 1.102 16 residues pruned to eliminate duplicates Z: 20 7.983 1.722 0.272 0.425 0.842 0.474 CB 1.073 20 residues pruned to eliminate duplicates Z: 18 6.765 1.836 0.179 0.374 0.824 0.471 CB 1.052 18 residues pruned to eliminate duplicates Z: 28 9.939 1.803 0.141 0.329 0.926 0.370 CB 1.211 29 residues pruned to eliminate duplicates Z: 6 2.883 1.388 0.259 0.339 1.000 0.600 CB 0.879 Z: 6 6.141 1.512 0.975 0.488 1.000 0.600 CB 0.930 7 residues pruned to eliminate duplicates Z: 6 4.231 1.549 1.318 0.427 0.800 0.200 N 0.711 6 residues pruned to eliminate duplicates Z: 10 9.909 1.723 0.892 0.509 0.889 0.444 CB 1.130 10 residues pruned to eliminate duplicates Z: 7 4.738 1.627 0.449 0.613 0.833 0.500 CB 0.885 6 residues pruned to eliminate duplicates Z: 6 2.559 1.740 -0.107 0.326 0.800 0.800 CB 1.115 Z: 6 2.883 1.213 0.537 0.435 1.000 0.800 CA 0.739 6 residues pruned to eliminate duplicates Z: 15 10.028 1.878 0.377 0.650 0.857 0.571 CB 1.051 15 residues pruned to eliminate duplicates Z: 16 13.421 1.918 0.596 0.575 0.867 0.533 CB 1.215 16 residues pruned to eliminate duplicates Z: 15 16.077 1.936 0.778 0.642 0.857 0.714 CB 1.275 15 residues pruned to eliminate duplicates Z: 17 13.549 1.774 0.783 0.532 0.875 0.688 CB 1.186 17 residues pruned to eliminate duplicates Z: 37 15.169 1.811 0.654 0.342 0.806 0.472 CB 1.244 37 residues pruned to eliminate duplicates Z: 16 12.229 1.914 0.702 0.542 0.800 0.667 CB 1.163 16 residues pruned to eliminate duplicates Z: 15 15.959 1.898 0.644 0.560 0.929 0.643 CB 1.389 15 residues pruned to eliminate duplicates Z: 15 8.291 1.761 0.423 0.299 0.786 0.500 CB 1.409 15 residues pruned to eliminate duplicates Z: 20 18.084 1.891 0.692 0.395 0.947 0.737 CB 1.530 20 residues pruned to eliminate duplicates Z: 13 4.991 1.771 0.373 0.192 0.750 0.417 CB 1.142 13 residues pruned to eliminate duplicates Z: 7 9.614 1.907 1.042 0.435 0.833 0.833 N 1.294 7 residues pruned to eliminate duplicates Z: 13 10.328 1.938 0.400 0.409 0.833 0.583 CB 1.450 13 residues pruned to eliminate duplicates Z: 12 6.866 1.893 0.063 0.380 0.818 0.545 N 1.429 12 residues pruned to eliminate duplicates Z: 30 12.954 1.801 0.473 0.281 0.862 0.483 CB 1.346 30 residues pruned to eliminate duplicates Z: 30 12.090 1.867 0.415 0.314 0.828 0.517 CB 1.261 31 residues pruned to eliminate duplicates Z: 6 5.057 1.649 0.623 0.479 1.000 0.600 O 0.863 6 residues pruned to eliminate duplicates Z: 29 13.520 1.854 0.481 0.319 0.857 0.500 CB 1.324 29 residues pruned to eliminate duplicates Z: 22 16.150 1.913 0.732 0.374 0.905 0.619 CB 1.345 22 residues pruned to eliminate duplicates Z: 12 12.477 1.931 0.840 0.275 0.909 0.545 CB 1.504 12 residues pruned to eliminate duplicates Z: 29 12.252 1.823 0.497 0.326 0.821 0.429 CB 1.250 29 residues pruned to eliminate duplicates Z: 49 20.089 1.844 0.606 0.418 0.896 0.542 CB 1.191 55 residues pruned to eliminate duplicates Z: 6 6.429 1.598 0.747 0.476 1.000 0.800 CB 1.054 6 residues pruned to eliminate duplicates Z: 40 14.695 1.797 0.558 0.405 0.872 0.487 CB 1.066 40 residues pruned to eliminate duplicates Z: 22 12.588 1.817 0.621 0.273 0.905 0.524 CB 1.333 22 residues pruned to eliminate duplicates Z: 6 6.696 1.815 0.443 0.357 1.000 0.200 CB 1.334 6 residues pruned to eliminate duplicates Z: 20 11.135 1.805 0.439 0.345 0.947 0.474 CB 1.229 19 residues pruned to eliminate duplicates Z: 6 4.039 1.836 0.350 0.485 1.000 0.600 CB 0.741 6 residues pruned to eliminate duplicates Z: 22 11.925 1.875 0.549 0.322 0.857 0.476 CB 1.272 22 residues pruned to eliminate duplicates Z: 6 7.276 1.766 0.346 0.778 1.000 0.600 CB 1.071 6 residues pruned to eliminate duplicates 6 1.128 1.321 0.737 0.340 0.600 0.200 N 0.436 ? Z: 6 2.421 1.377 0.677 0.276 0.600 0.400 O 1.007 Z: 7 3.297 1.381 0.343 0.436 0.833 0.333 N 0.931 17 residues pruned to eliminate duplicates Z: 7 3.672 1.381 0.355 0.337 0.833 0.500 CA 1.149 7 residues pruned to eliminate duplicates Z: 15 7.430 1.743 0.182 0.403 0.786 0.357 N 1.358 15 residues pruned to eliminate duplicates Z: 15 9.265 1.704 0.357 0.463 0.929 0.643 CB 1.197 15 residues pruned to eliminate duplicates Z: 19 9.419 1.660 0.608 0.426 0.833 0.556 N 1.077 19 residues pruned to eliminate duplicates Z: 14 6.805 1.619 0.310 0.436 0.846 0.538 CB 1.123 14 residues pruned to eliminate duplicates Z: 13 8.844 1.741 0.476 0.426 0.917 0.417 N 1.170 13 residues pruned to eliminate duplicates Z: 15 7.430 1.654 0.472 0.259 0.786 0.286 N 1.368 15 residues pruned to eliminate duplicates Z: 17 7.331 1.725 0.626 0.225 0.875 0.562 CB 1.030 17 residues pruned to eliminate duplicates Z: 12 5.843 1.525 0.609 0.374 0.818 0.455 N 1.004 12 residues pruned to eliminate duplicates Z: 16 5.293 1.605 0.504 0.293 0.733 0.600 CB 0.973 16 residues pruned to eliminate duplicates Z: 20 6.156 1.661 0.629 0.221 0.789 0.421 CB 0.917 20 residues pruned to eliminate duplicates Z: 13 6.160 1.666 0.728 0.226 0.833 0.583 CB 1.021 13 residues pruned to eliminate duplicates Z: 20 7.569 1.686 0.690 0.279 0.842 0.526 CB 0.929 20 residues pruned to eliminate duplicates Z: 14 8.274 1.787 0.550 0.273 1.000 0.538 CB 1.071 14 residues pruned to eliminate duplicates Z: 30 14.192 1.709 0.625 0.392 0.897 0.552 CB 1.187 30 residues pruned to eliminate duplicates Z: 6 3.398 1.452 0.559 0.267 1.000 0.600 O 0.875 6 residues pruned to eliminate duplicates Z: 17 7.889 1.724 0.518 0.251 0.938 0.438 CB 1.071 17 residues pruned to eliminate duplicates Z: 18 5.337 1.653 0.617 0.226 0.824 0.412 CB 0.810 18 residues pruned to eliminate duplicates Z: 18 5.675 1.652 0.458 0.219 0.882 0.471 CB 0.901 18 residues pruned to eliminate duplicates Z: 22 5.748 1.647 0.586 0.248 0.857 0.619 CB 0.748 22 residues pruned to eliminate duplicates Z: 19 6.058 1.623 0.633 0.275 0.778 0.611 CB 0.894 19 residues pruned to eliminate duplicates Z: 8 2.811 1.713 0.160 0.403 1.000 0.571 CB 0.592 8 residues pruned to eliminate duplicates Z: 33 11.939 1.751 0.510 0.348 0.906 0.719 CB 1.038 33 residues pruned to eliminate duplicates Z: 17 6.012 1.722 0.566 0.310 0.938 0.750 CB 0.734 17 residues pruned to eliminate duplicates Z: 7 8.322 1.620 0.619 0.575 1.000 0.500 N 1.205 7 residues pruned to eliminate duplicates Z: 6 11.090 1.760 0.937 0.681 1.000 0.600 N 1.231 5 residues pruned to eliminate duplicates Z: 6 6.251 1.680 0.772 0.381 1.000 0.600 CB 1.065 6 residues pruned to eliminate duplicates Z: 7 8.276 1.732 0.900 0.518 0.833 0.500 N 1.210 7 residues pruned to eliminate duplicates Z: 9 9.683 1.678 0.766 0.615 1.000 0.625 CB 1.036 9 residues pruned to eliminate duplicates Z: 12 8.222 1.610 0.519 0.585 0.818 0.545 CB 1.141 7 residues pruned to eliminate duplicates Z: 6 3.662 1.345 0.309 0.481 1.000 0.600 N 0.947 6 residues pruned to eliminate duplicates Z: 8 6.238 1.892 0.368 0.246 1.000 0.429 N 1.221 8 residues pruned to eliminate duplicates Z: 15 8.269 1.727 0.400 0.305 1.000 0.643 CB 1.135 15 residues pruned to eliminate duplicates Z: 19 11.969 1.792 0.549 0.301 0.944 0.500 CB 1.344 19 residues pruned to eliminate duplicates Z: 29 9.640 1.695 0.415 0.318 0.821 0.464 CB 1.131 29 residues pruned to eliminate duplicates Z: 41 12.370 1.723 0.375 0.370 0.875 0.500 CB 1.085 41 residues pruned to eliminate duplicates Z: 16 9.370 1.855 0.385 0.290 0.933 0.467 N 1.277 16 residues pruned to eliminate duplicates Z: 25 12.093 1.709 0.460 0.369 0.917 0.625 CB 1.242 25 residues pruned to eliminate duplicates Z: 26 13.274 1.779 0.471 0.449 0.920 0.560 CB 1.162 29 residues pruned to eliminate duplicates Z: 6 3.345 1.319 0.382 0.372 1.000 1.000 O 0.942 6 residues pruned to eliminate duplicates Z: 21 10.797 1.682 0.628 0.402 0.900 0.600 CB 1.085 21 residues pruned to eliminate duplicates Z: 13 7.282 1.640 0.500 0.430 0.917 0.500 CB 1.002 13 residues pruned to eliminate duplicates Z: 13 8.502 1.616 0.475 0.530 0.917 0.500 CB 1.090 13 residues pruned to eliminate duplicates Z: 12 8.905 1.699 0.595 0.416 0.909 0.545 CB 1.190 12 residues pruned to eliminate duplicates Z: 16 8.909 1.648 0.566 0.301 0.933 0.400 CB 1.192 12 residues pruned to eliminate duplicates Z: 6 4.825 1.446 0.427 0.450 1.000 0.600 CB 1.101 6 residues pruned to eliminate duplicates Z: 9 8.582 1.635 0.597 0.639 0.750 0.500 CB 1.360 10 residues pruned to eliminate duplicates Z: 7 2.237 1.245 0.236 0.293 0.833 0.500 N 0.898 4 residues pruned to eliminate duplicates Z: 6 4.122 1.304 0.463 0.465 1.000 0.600 N 1.002 5 residues pruned to eliminate duplicates Z: 6 5.950 1.655 0.663 0.519 0.800 0.200 CB 1.186 Z: 6 3.969 1.460 0.941 0.384 0.800 0.400 CA 0.885 17 residues pruned to eliminate duplicates Z: 6 2.796 1.502 1.026 0.242 0.800 0.200 N 0.692 Z: 6 4.322 1.545 0.507 0.375 1.000 0.800 CB 0.949 Z: 6 3.208 1.300 0.319 0.461 1.000 0.800 N 0.872 Z: 6 3.138 1.559 0.574 0.194 1.000 0.400 CB 0.825 6 residues pruned to eliminate duplicates Z: 14 10.091 1.798 0.487 0.518 0.923 0.615 CB 1.114 14 residues pruned to eliminate duplicates Z: 14 11.810 1.819 0.522 0.544 1.000 0.692 CB 1.134 12 residues pruned to eliminate duplicates Z: 6 5.019 1.442 0.884 0.471 0.800 0.600 CB 1.063 Z: 6 5.361 1.359 1.199 0.429 1.000 0.600 N 0.863 Z: 7 3.191 1.639 0.534 0.278 0.667 0.167 O 0.999 Z: 6 3.460 1.370 0.579 0.438 0.800 0.000 CA 0.954 Z: 15 13.132 1.678 0.443 0.692 0.929 0.714 CB 1.309 15 residues pruned to eliminate duplicates Z: 31 15.448 1.812 0.379 0.557 0.933 0.500 CB 1.143 60 residues pruned to eliminate duplicates Z: 12 14.928 1.797 0.393 0.807 0.909 0.636 N 1.513 12 residues pruned to eliminate duplicates Z: 16 14.812 1.726 0.686 0.684 1.000 0.667 CB 1.110 16 residues pruned to eliminate duplicates Z: 32 18.060 1.803 0.686 0.563 0.935 0.613 CB 1.073 39 residues pruned to eliminate duplicates Z: 17 12.839 1.655 0.720 0.609 0.812 0.562 CB 1.252 17 residues pruned to eliminate duplicates Z: 27 11.400 1.673 0.582 0.432 0.846 0.462 CB 1.071 27 residues pruned to eliminate duplicates Z: 30 17.508 1.833 0.578 0.571 0.931 0.552 CB 1.127 30 residues pruned to eliminate duplicates Z: 25 11.439 1.725 0.336 0.492 0.875 0.583 N 1.168 25 residues pruned to eliminate duplicates Z: 17 11.181 1.687 0.377 0.627 0.875 0.688 CB 1.220 17 residues pruned to eliminate duplicates Z: 19 14.294 1.767 0.511 0.625 0.944 0.667 CB 1.187 19 residues pruned to eliminate duplicates Z: 18 14.242 1.680 0.409 0.737 0.941 0.706 N 1.253 18 residues pruned to eliminate duplicates Z: 11 4.590 1.721 0.299 0.228 0.800 0.300 CB 1.115 Z: 6 6.762 1.642 1.033 0.443 0.800 0.800 CB 1.202 6 residues pruned to eliminate duplicates Z: 13 10.955 1.620 0.518 0.778 0.917 0.667 CB 1.098 13 residues pruned to eliminate duplicates Z: 16 8.420 1.567 0.574 0.606 0.867 0.400 N 0.919 16 residues pruned to eliminate duplicates Z: 34 14.374 1.653 0.518 0.551 0.848 0.606 CB 1.118 37 residues pruned to eliminate duplicates Z: 12 9.615 1.551 0.630 0.678 0.818 0.455 N 1.190 12 residues pruned to eliminate duplicates Z: 13 13.017 1.618 0.693 0.808 0.833 0.583 CB 1.258 13 residues pruned to eliminate duplicates Z: 12 12.445 1.566 0.755 0.789 1.000 0.636 CB 1.059 12 residues pruned to eliminate duplicates Z: 12 14.141 1.624 0.944 0.801 0.909 0.818 CB 1.143 12 residues pruned to eliminate duplicates Z: 12 16.365 1.707 0.815 0.823 0.909 0.455 CB 1.323 13 residues pruned to eliminate duplicates Z: 12 12.691 1.604 0.984 0.833 0.909 0.909 N 0.992 12 residues pruned to eliminate duplicates Z: 11 14.463 1.715 0.953 0.774 0.900 0.700 N 1.190 11 residues pruned to eliminate duplicates Z: 8 4.766 1.640 0.676 0.554 0.714 0.571 CB 0.871 8 residues pruned to eliminate duplicates Z: 13 14.754 1.702 0.677 0.733 1.000 0.583 N 1.211 13 residues pruned to eliminate duplicates Z: 14 13.133 1.651 0.838 0.593 0.923 0.615 CB 1.189 14 residues pruned to eliminate duplicates Z: 22 11.869 1.686 0.499 0.589 0.857 0.524 CB 1.098 22 residues pruned to eliminate duplicates Z: 11 4.740 1.552 0.678 0.454 0.700 0.400 CB 0.863 11 residues pruned to eliminate duplicates Z: 15 13.319 1.925 0.576 0.492 0.929 0.643 CB 1.274 15 residues pruned to eliminate duplicates Z: 14 13.905 1.929 0.751 0.492 0.769 0.615 CB 1.496 14 residues pruned to eliminate duplicates Z: 17 14.299 1.937 0.753 0.487 0.938 0.688 CB 1.138 27 residues pruned to eliminate duplicates Z: 6 8.420 1.552 1.270 0.471 1.000 0.600 CA 1.100 6 residues pruned to eliminate duplicates Z: 14 14.380 1.889 0.818 0.489 0.923 0.692 CB 1.272 14 residues pruned to eliminate duplicates Z: 25 12.034 1.842 0.590 0.395 0.875 0.500 CB 1.071 25 residues pruned to eliminate duplicates Z: 30 16.110 1.778 0.679 0.423 0.931 0.586 CB 1.166 30 residues pruned to eliminate duplicates Z: 7 4.722 1.586 0.339 0.439 0.833 0.167 N 1.160 7 residues pruned to eliminate duplicates Z: 20 11.901 1.878 0.824 0.431 0.895 0.737 CB 0.957 20 residues pruned to eliminate duplicates Z: 25 16.637 1.905 0.782 0.445 0.875 0.625 CB 1.210 27 residues pruned to eliminate duplicates Z: 6 3.399 1.530 0.379 0.301 1.000 0.600 N 0.900 6 residues pruned to eliminate duplicates Z: 12 6.958 1.633 0.656 0.300 0.818 0.545 CB 1.185 12 residues pruned to eliminate duplicates Z: 11 6.951 1.643 0.501 0.422 0.900 0.700 CB 1.075 11 residues pruned to eliminate duplicates Z: 15 6.552 1.630 0.535 0.348 0.857 0.429 CB 0.963 15 residues pruned to eliminate duplicates Z: 7 3.931 1.769 0.883 0.235 0.833 0.667 CB 0.787 7 residues pruned to eliminate duplicates Z: 18 8.150 1.766 0.470 0.398 0.824 0.588 CB 1.030 18 residues pruned to eliminate duplicates Z: 12 7.856 1.716 0.475 0.356 0.909 0.636 CB 1.202 12 residues pruned to eliminate duplicates Z: 15 9.188 1.644 0.563 0.422 0.929 0.571 CB 1.116 15 residues pruned to eliminate duplicates Z: 13 7.283 1.780 0.312 0.390 0.917 0.583 CB 1.103 13 residues pruned to eliminate duplicates Z: 10 6.243 1.715 0.480 0.358 0.889 0.222 CB 1.075 10 residues pruned to eliminate duplicates Z: 25 8.513 1.744 0.466 0.306 0.833 0.375 CB 1.012 25 residues pruned to eliminate duplicates Z: 20 8.105 1.651 0.354 0.298 0.895 0.526 CB 1.166 20 residues pruned to eliminate duplicates Z: 20 11.742 1.738 0.507 0.383 0.947 0.474 CB 1.230 20 residues pruned to eliminate duplicates Z: 27 9.636 1.713 0.408 0.309 0.923 0.346 CB 1.048 27 residues pruned to eliminate duplicates Z: 20 10.031 1.671 0.490 0.419 0.947 0.632 CB 1.062 20 residues pruned to eliminate duplicates Z: 24 10.194 1.667 0.585 0.318 0.826 0.391 CB 1.191 24 residues pruned to eliminate duplicates Z: 14 9.148 1.648 0.542 0.382 0.923 0.385 CB 1.226 14 residues pruned to eliminate duplicates Z: 21 10.195 1.723 0.412 0.371 0.900 0.400 CB 1.195 21 residues pruned to eliminate duplicates Z: 11 8.984 1.694 0.450 0.446 1.000 0.500 CB 1.223 11 residues pruned to eliminate duplicates Z: 8 6.539 1.891 0.289 0.491 1.000 0.429 CB 1.023 8 residues pruned to eliminate duplicates Z: 9 5.853 1.622 0.129 0.551 0.875 0.500 CB 1.229 6 residues pruned to eliminate duplicates Z: 6 3.854 1.520 0.280 0.485 0.800 0.600 O 1.125 6 residues pruned to eliminate duplicates Z: 21 10.599 1.686 0.466 0.425 0.950 0.600 CB 1.091 22 residues pruned to eliminate duplicates Z: 6 2.872 1.439 0.011 0.274 1.000 0.400 CA 1.141 Z: 6 2.376 1.233 0.687 0.348 1.000 0.800 O 0.603 6 residues pruned to eliminate duplicates Z: 11 5.491 1.703 0.239 0.584 0.900 0.700 CB 0.843 9 residues pruned to eliminate duplicates Z: 6 2.652 1.422 0.869 0.245 0.800 0.600 CB 0.749 6 residues pruned to eliminate duplicates Z: 12 9.633 1.812 0.879 0.519 0.818 0.727 CB 1.024 12 residues pruned to eliminate duplicates Z: 18 10.757 1.806 0.536 0.542 0.941 0.647 CB 0.959 18 residues pruned to eliminate duplicates Z: 18 11.441 1.873 0.501 0.484 0.824 0.353 CB 1.218 18 residues pruned to eliminate duplicates Z: 10 9.810 1.925 0.590 0.385 0.778 0.556 CB 1.553 22 residues pruned to eliminate duplicates Z: 18 10.391 1.847 0.510 0.482 0.882 0.529 CB 1.042 18 residues pruned to eliminate duplicates Z: 46 13.595 1.762 0.509 0.386 0.844 0.467 CB 1.019 46 residues pruned to eliminate duplicates Z: 12 5.695 1.921 0.552 0.356 0.545 0.455 CB 1.233 12 residues pruned to eliminate duplicates Z: 9 9.205 1.972 0.689 0.381 0.875 0.625 CB 1.267 9 residues pruned to eliminate duplicates Z: 9 3.036 1.770 0.098 0.314 0.625 0.250 CB 1.086 9 residues pruned to eliminate duplicates Z: 10 4.597 1.838 0.569 0.378 0.778 0.667 CB 0.779 10 residues pruned to eliminate duplicates Z: 35 14.082 1.811 0.442 0.476 0.882 0.529 CB 1.073 35 residues pruned to eliminate duplicates Z: 21 10.674 1.788 0.479 0.423 0.900 0.500 CB 1.087 21 residues pruned to eliminate duplicates Z: 13 9.617 1.909 0.399 0.553 0.833 0.500 CB 1.184 13 residues pruned to eliminate duplicates Z: 36 16.123 1.867 0.386 0.436 0.943 0.514 CB 1.194 36 residues pruned to eliminate duplicates Z: 10 9.262 1.861 0.319 0.612 1.000 0.556 CB 1.131 10 residues pruned to eliminate duplicates Z: 24 8.732 1.844 0.454 0.298 0.870 0.478 CB 0.978 24 residues pruned to eliminate duplicates Z: 48 15.675 1.820 0.512 0.469 0.851 0.596 CB 1.007 48 residues pruned to eliminate duplicates Z: 23 10.578 1.893 0.495 0.420 0.864 0.364 CB 1.003 23 residues pruned to eliminate duplicates Z: 45 16.858 1.833 0.513 0.393 0.864 0.568 CB 1.188 45 residues pruned to eliminate duplicates Z: 12 7.447 1.658 0.814 0.283 1.000 0.364 CB 0.953 12 residues pruned to eliminate duplicates Z: 23 9.316 1.888 0.467 0.345 0.864 0.364 CB 0.982 23 residues pruned to eliminate duplicates Z: 14 8.187 1.904 0.524 0.322 0.923 0.385 CB 1.031 14 residues pruned to eliminate duplicates Z: 16 8.415 1.853 0.539 0.380 0.867 0.333 CB 0.999 16 residues pruned to eliminate duplicates Z: 36 16.300 1.858 0.580 0.453 0.886 0.571 CB 1.111 36 residues pruned to eliminate duplicates Z: 36 18.160 1.849 0.651 0.459 0.914 0.543 CB 1.147 36 residues pruned to eliminate duplicates Z: 28 10.294 1.781 0.468 0.328 0.926 0.444 CB 0.988 28 residues pruned to eliminate duplicates Z: 35 13.941 1.762 0.491 0.433 0.853 0.500 CB 1.143 35 residues pruned to eliminate duplicates Z: 47 16.636 1.822 0.460 0.458 0.870 0.674 CB 1.106 47 residues pruned to eliminate duplicates Z: 43 16.154 1.823 0.500 0.420 0.881 0.500 CB 1.125 43 residues pruned to eliminate duplicates Z: 42 16.115 1.813 0.442 0.440 0.902 0.537 CB 1.134 42 residues pruned to eliminate duplicates Z: 46 16.011 1.843 0.441 0.362 0.844 0.489 CB 1.234 46 residues pruned to eliminate duplicates Z: 8 6.348 1.717 0.297 0.563 0.857 0.714 CB 1.183 8 residues pruned to eliminate duplicates Z: 47 16.281 1.825 0.681 0.427 0.826 0.522 CB 1.022 47 residues pruned to eliminate duplicates Z: 23 13.584 1.699 0.612 0.516 0.864 0.636 CB 1.204 23 residues pruned to eliminate duplicates Z: 38 17.879 1.800 0.613 0.500 0.865 0.595 CB 1.170 38 residues pruned to eliminate duplicates Z: 45 18.588 1.846 0.579 0.506 0.841 0.659 CB 1.137 45 residues pruned to eliminate duplicates Z: 21 12.498 1.785 0.430 0.491 0.950 0.500 CB 1.163 21 residues pruned to eliminate duplicates Z: 45 17.434 1.802 0.495 0.417 0.909 0.545 CB 1.170 45 residues pruned to eliminate duplicates Z: 36 15.445 1.796 0.538 0.449 0.857 0.514 CB 1.162 36 residues pruned to eliminate duplicates Z: 33 15.315 1.819 0.566 0.442 0.875 0.594 CB 1.153 33 residues pruned to eliminate duplicates Z: 30 16.690 1.806 0.515 0.523 0.862 0.621 CB 1.284 30 residues pruned to eliminate duplicates Z: 44 19.939 1.853 0.550 0.507 0.860 0.651 CB 1.221 47 residues pruned to eliminate duplicates Z: 7 6.240 1.446 1.262 0.413 0.833 0.667 N 1.024 7 residues pruned to eliminate duplicates Z: 9 11.915 1.757 0.881 0.685 0.875 0.625 CB 1.229 9 residues pruned to eliminate duplicates Z: 17 13.315 1.711 0.720 0.560 0.875 0.688 CB 1.219 15 residues pruned to eliminate duplicates Z: 6 2.618 1.428 0.305 0.303 0.800 0.600 CB 0.978 6 residues pruned to eliminate duplicates Z: 18 12.937 1.938 0.537 0.548 0.824 0.588 CB 1.221 18 residues pruned to eliminate duplicates Z: 9 8.654 2.044 0.378 0.576 1.000 0.750 CB 1.009 9 residues pruned to eliminate duplicates Z: 18 10.864 1.952 0.538 0.459 0.824 0.529 CB 1.112 18 residues pruned to eliminate duplicates Z: 24 9.674 1.838 0.390 0.436 0.826 0.609 CB 1.021 24 residues pruned to eliminate duplicates Z: 10 8.499 1.801 0.449 0.488 0.889 0.778 CB 1.235 10 residues pruned to eliminate duplicates Z: 9 5.992 1.945 0.428 0.345 0.875 0.375 CB 1.032 9 residues pruned to eliminate duplicates Z: 15 5.142 1.698 0.606 0.194 0.643 0.357 N 1.130 15 residues pruned to eliminate duplicates Z: 19 11.550 1.928 0.514 0.460 0.778 0.389 CB 1.249 19 residues pruned to eliminate duplicates Z: 18 13.391 1.919 0.655 0.492 0.824 0.588 CB 1.251 18 residues pruned to eliminate duplicates Z: 18 14.927 1.937 0.811 0.507 0.882 0.529 CB 1.161 18 residues pruned to eliminate duplicates Z: 9 7.592 1.988 0.505 0.546 0.750 0.500 CB 1.143 9 residues pruned to eliminate duplicates Z: 20 14.358 1.898 0.589 0.476 0.947 0.421 CB 1.182 20 residues pruned to eliminate duplicates Z: 10 9.289 2.002 0.507 0.547 0.778 0.444 CB 1.260 10 residues pruned to eliminate duplicates Z: 20 16.423 1.966 0.710 0.528 0.895 0.579 CB 1.218 23 residues pruned to eliminate duplicates Z: 10 7.348 1.575 0.491 0.785 1.000 0.778 CB 0.811 10 residues pruned to eliminate duplicates Z: 14 6.644 1.484 0.437 0.391 0.923 0.462 CB 1.051 14 residues pruned to eliminate duplicates Z: 10 5.882 1.597 0.483 0.672 0.889 0.778 CB 0.795 10 residues pruned to eliminate duplicates Z: 9 8.152 1.615 0.259 0.701 1.000 0.625 CB 1.181 9 residues pruned to eliminate duplicates Z: 9 7.097 1.719 0.483 0.634 1.000 0.500 CB 0.867 9 residues pruned to eliminate duplicates Z: 11 10.471 1.642 0.683 0.728 0.900 0.500 CB 1.084 11 residues pruned to eliminate duplicates Z: 12 8.008 1.695 0.293 0.802 1.000 0.636 CB 0.846 12 residues pruned to eliminate duplicates Z: 14 7.810 1.728 0.268 0.638 0.846 0.769 CB 1.026 14 residues pruned to eliminate duplicates Z: 19 7.829 1.570 0.596 0.566 0.889 0.833 CB 0.777 13 residues pruned to eliminate duplicates Z: 14 10.677 1.657 0.423 0.807 1.000 0.692 CB 0.961 19 residues pruned to eliminate duplicates Z: 14 9.818 1.633 0.424 0.773 0.923 0.692 CB 0.997 14 residues pruned to eliminate duplicates Z: 6 2.841 1.399 0.305 0.276 0.800 0.600 CB 1.121 Z: 6 3.700 1.335 0.546 0.346 1.000 0.800 N 0.948 Z: 16 11.891 1.563 0.578 0.775 0.933 0.867 CB 1.047 16 residues pruned to eliminate duplicates Z: 15 16.459 1.550 0.921 0.866 1.000 0.857 CB 1.082 14 residues pruned to eliminate duplicates Z: 11 15.993 1.709 0.663 0.866 1.000 0.600 O 1.302 11 residues pruned to eliminate duplicates Z: 13 12.974 1.675 0.666 0.768 1.000 0.583 CB 1.058 13 residues pruned to eliminate duplicates Z: 16 10.978 1.588 0.531 0.654 0.933 0.667 CB 1.083 16 residues pruned to eliminate duplicates Z: 13 10.382 1.592 0.553 0.624 0.917 0.583 CB 1.177 13 residues pruned to eliminate duplicates Z: 13 10.647 1.576 0.620 0.656 0.917 0.667 N 1.136 13 residues pruned to eliminate duplicates Z: 13 12.068 1.626 0.591 0.737 1.000 0.583 CB 1.088 13 residues pruned to eliminate duplicates Z: 6 12.411 1.706 1.103 0.815 1.000 0.400 N 1.176 6 residues pruned to eliminate duplicates Z: 12 12.110 1.673 0.668 0.730 1.000 0.636 CB 1.064 12 residues pruned to eliminate duplicates Z: 12 14.201 1.708 0.641 0.726 1.000 0.818 CB 1.246 12 residues pruned to eliminate duplicates Z: 14 11.559 1.663 0.810 0.682 0.846 0.615 CB 1.065 14 residues pruned to eliminate duplicates Z: 15 15.501 1.641 0.629 0.688 1.000 0.714 CB 1.304 15 residues pruned to eliminate duplicates Z: 8 3.852 1.443 0.162 0.434 0.857 0.571 N 1.085 5 residues pruned to eliminate duplicates Z: 6 2.390 1.361 0.408 0.431 0.800 0.400 CB 0.749 6 residues pruned to eliminate duplicates Z: 19 8.921 1.543 0.701 0.543 0.833 0.500 CB 0.921 19 residues pruned to eliminate duplicates Z: 15 4.157 1.406 0.488 0.428 0.643 0.214 CB 0.890 15 residues pruned to eliminate duplicates Z: 13 4.948 1.649 0.419 0.303 0.833 0.583 CB 0.911 13 residues pruned to eliminate duplicates Z: 10 3.963 1.572 0.395 0.286 0.778 0.667 CB 0.985 10 residues pruned to eliminate duplicates Z: 10 4.691 1.614 0.456 0.362 0.778 0.667 CB 0.992 10 residues pruned to eliminate duplicates Z: 6 3.233 1.451 0.456 0.377 0.800 0.200 O 0.975 6 residues pruned to eliminate duplicates 1105 residues left after pruning, divided into chains as follows: A: 8 B: 7 C: 6 D: 6 E: 7 F: 7 G: 8 H: 6 I: 25 J: 18 K: 12 L: 6 M: 8 N: 7 O: 12 P: 7 Q: 7 R: 8 S: 6 T: 7 U: 6 V: 8 W: 8 X: 6 Y: 21 Z: 14 Z: 11 Z: 10 Z: 6 Z: 15 Z: 9 Z: 30 Z: 26 Z: 14 Z: 37 Z: 18 Z: 9 Z: 18 Z: 21 Z: 33 Z: 8 Z: 10 Z: 26 Z: 32 Z: 39 Z: 51 Z: 11 Z: 22 Z: 93 Z: 17 Z: 7 Z: 13 Z: 32 Z: 11 Z: 35 Z: 45 Z: 6 Z: 68 Z: 20 Z: 14 Z: 18 Z: 13 Z: 16 Residues blocked in groups of 2 to fit allocated memory (-u) CC for partial structure against native data = 24.32 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.435, Connect. = 0.627 for dens.mod. cycle 1 = 0.300, Contrast = 0.513, Connect. = 0.657 for dens.mod. cycle 2 = 0.300, Contrast = 0.593, Connect. = 0.695 for dens.mod. cycle 3 = 0.300, Contrast = 0.604, Connect. = 0.700 for dens.mod. cycle 4 = 0.300, Contrast = 0.613, Connect. = 0.705 for dens.mod. cycle 5 = 0.300, Contrast = 0.616, Connect. = 0.708 for dens.mod. cycle 6 = 0.300, Contrast = 0.619, Connect. = 0.711 for dens.mod. cycle 7 = 0.300, Contrast = 0.620, Connect. = 0.713 for dens.mod. cycle 8 = 0.300, Contrast = 0.621, Connect. = 0.715 for dens.mod. cycle 9 = 0.300, Contrast = 0.621, Connect. = 0.716 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 5877 peaks > 0.5 sigma used to seed fragment search Space for about 2474 unique residues taking solvent into account 1306 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 10.635 1.530 0.699 0.775 0.875 0.500 N 1.296 B: 7 8.879 1.847 0.523 0.665 1.000 0.833 CB 1.106 C: 13 10.574 1.823 0.581 0.446 0.917 0.417 CB 1.221 D: 9 8.747 1.854 0.340 0.522 0.875 0.750 N 1.393 9 residues pruned to eliminate duplicates E: 20 12.271 1.755 0.793 0.493 0.842 0.684 CB 1.070 F: 9 3.176 1.650 -0.086 0.288 0.875 0.250 CB 1.080 G: 8 14.001 2.045 0.518 0.741 0.857 0.571 CB 1.603 H: 12 5.234 1.670 0.401 0.285 0.727 0.364 CB 1.182 I: 24 12.744 1.884 0.619 0.372 0.870 0.609 CB 1.149 20 residues pruned to eliminate duplicates J: 14 6.522 1.511 0.273 0.433 0.846 0.615 N 1.191 7 residues pruned to eliminate duplicates K: 12 16.186 1.680 0.857 0.878 1.000 0.909 CB 1.135 9 residues pruned to eliminate duplicates 8 1.165 1.310 0.447 0.308 0.429 0.286 CB 0.671 ? L: 8 8.664 1.838 0.853 0.488 0.857 0.429 CB 1.136 M: 10 16.224 1.802 0.625 0.884 1.000 0.889 CB 1.335 10 residues pruned to eliminate duplicates N: 8 2.617 1.547 0.614 0.319 0.429 0.143 CB 1.129 O: 9 10.462 1.638 0.780 0.764 0.875 0.875 CA 1.147 9 residues pruned to eliminate duplicates P: 8 6.479 1.781 0.211 0.557 0.714 0.429 CB 1.504 Q: 26 13.485 1.840 0.446 0.544 0.880 0.680 CB 1.103 R: 17 7.444 1.628 0.262 0.366 0.875 0.438 CB 1.195 S: 10 4.855 1.770 0.086 0.356 0.778 0.667 CB 1.265 T: 9 6.376 1.768 0.575 0.504 0.875 0.625 CB 0.921 U: 6 7.846 1.715 0.680 0.560 0.800 0.800 CA 1.436 V: 14 8.002 1.779 0.323 0.492 0.846 0.615 CB 1.124 W: 12 10.557 1.860 0.640 0.380 0.818 0.636 CB 1.449 11 residues pruned to eliminate duplicates X: 11 6.523 1.459 0.201 0.657 0.900 0.400 O 1.130 Y: 12 8.493 1.722 0.677 0.499 0.727 0.545 CB 1.221 Z: 26 9.460 1.695 0.249 0.429 0.840 0.560 CB 1.145 8 residues pruned to eliminate duplicates Z: 10 7.833 1.758 0.209 0.567 1.000 0.556 CB 1.151 10 residues pruned to eliminate duplicates Z: 8 12.708 2.088 0.801 0.515 0.857 0.571 CB 1.468 15 residues pruned to eliminate duplicates Z: 7 10.787 1.756 0.561 0.742 1.000 0.667 CB 1.294 Z: 9 7.873 1.907 0.368 0.374 0.875 0.500 N 1.395 Z: 6 2.322 1.697 0.178 0.464 0.800 0.600 CB 0.674 Z: 27 6.145 1.573 0.420 0.307 0.692 0.385 CB 0.965 Z: 12 8.280 1.705 0.452 0.430 0.818 0.273 CB 1.326 Z: 7 3.404 1.444 0.241 0.399 0.833 0.667 CA 1.034 Z: 11 6.175 1.658 1.377 0.373 0.700 0.400 CB 0.810 7 residues pruned to eliminate duplicates Z: 24 16.297 1.943 0.553 0.352 0.913 0.565 CB 1.447 9 residues pruned to eliminate duplicates Z: 8 5.040 1.551 0.308 0.373 0.857 0.571 N 1.255 Z: 12 6.610 1.877 0.180 0.488 0.818 0.636 CB 1.113 12 residues pruned to eliminate duplicates Z: 6 7.611 1.827 0.051 0.701 1.000 0.800 CB 1.475 6 residues pruned to eliminate duplicates Z: 14 9.829 1.691 0.558 0.555 0.846 0.692 CB 1.159 Z: 8 5.197 1.674 0.264 0.465 0.857 0.571 CB 1.122 Z: 6 6.980 1.717 0.117 0.800 1.000 1.000 CB 1.252 Z: 9 3.930 1.769 0.276 0.263 0.625 0.500 CB 1.290 Z: 9 2.697 1.727 0.113 0.260 0.750 0.375 CB 0.871 Z: 9 5.463 1.853 0.040 0.402 0.875 0.750 CB 1.270 Z: 31 11.445 1.710 0.467 0.459 0.900 0.667 CB 0.965 18 residues pruned to eliminate duplicates Z: 10 6.063 1.645 0.704 0.559 0.778 0.556 N 0.875 9 residues pruned to eliminate duplicates Z: 36 15.065 1.768 0.539 0.388 0.886 0.429 CB 1.189 Z: 11 6.650 1.685 0.598 0.389 0.800 0.300 CB 1.099 9 residues pruned to eliminate duplicates Z: 10 9.796 1.898 0.746 0.435 0.889 0.444 CB 1.186 9 residues pruned to eliminate duplicates Z: 10 6.251 1.820 0.588 0.330 0.667 0.222 CA 1.303 9 residues pruned to eliminate duplicates Z: 8 8.912 1.735 0.780 0.709 1.000 0.429 CB 0.902 Z: 9 6.520 1.807 0.856 0.357 0.625 0.625 CB 1.283 9 residues pruned to eliminate duplicates Z: 10 8.497 1.694 0.895 0.564 0.889 0.444 CB 0.933 Z: 8 10.971 1.775 0.987 0.634 0.857 0.714 CB 1.209 Z: 6 3.722 1.770 0.092 0.472 1.000 0.600 CB 0.886 6 residues pruned to eliminate duplicates Z: 6 10.838 1.772 0.862 0.784 1.000 0.800 CB 1.144 Z: 12 10.938 1.907 0.771 0.639 1.000 0.636 CB 0.857 6 1.992 1.470 0.267 0.411 0.800 0.600 N 0.656 ? Z: 26 9.954 1.832 0.380 0.370 0.880 0.520 CB 1.028 Z: 21 16.043 1.896 0.643 0.371 0.900 0.600 N 1.469 22 residues pruned to eliminate duplicates Z: 27 10.764 1.812 0.621 0.383 0.692 0.577 CB 1.177 27 residues pruned to eliminate duplicates Z: 16 11.415 1.927 0.610 0.414 0.867 0.467 CB 1.199 Z: 9 4.818 1.819 0.350 0.287 0.875 0.250 CB 1.008 Z: 8 11.411 1.651 0.812 0.681 1.000 0.857 CB 1.221 Z: 9 16.120 1.818 0.851 0.755 1.000 0.750 CB 1.349 8 residues pruned to eliminate duplicates Z: 16 10.386 1.926 0.686 0.460 0.800 0.533 CB 1.075 Z: 7 7.381 1.497 0.417 0.819 1.000 0.667 N 1.077 Z: 7 5.654 1.614 0.394 0.532 0.833 0.667 CB 1.193 Z: 16 6.453 1.557 0.612 0.430 0.867 0.667 CB 0.824 Z: 14 8.731 1.835 0.738 0.282 0.769 0.462 N 1.263 4 residues pruned to eliminate duplicates Z: 12 6.616 1.529 0.597 0.529 0.818 0.545 CB 0.971 12 residues pruned to eliminate duplicates Z: 8 5.898 1.575 0.334 0.354 1.000 0.429 N 1.242 Z: 10 6.462 1.761 0.218 0.637 1.000 0.556 CB 0.883 10 residues pruned to eliminate duplicates Z: 18 11.472 1.834 0.430 0.512 0.882 0.588 CB 1.188 18 residues pruned to eliminate duplicates Z: 9 8.306 1.726 0.384 0.592 0.875 0.625 CB 1.287 9 residues pruned to eliminate duplicates Z: 8 10.370 1.715 0.724 0.712 0.857 0.714 CB 1.276 7 residues pruned to eliminate duplicates Z: 7 7.477 1.614 0.598 0.568 0.833 0.833 CA 1.329 Z: 8 2.761 1.538 0.625 0.352 0.571 0.429 CB 0.858 Z: 7 6.005 1.803 0.395 0.526 0.833 0.667 CB 1.141 7 residues pruned to eliminate duplicates Z: 6 9.474 1.714 0.792 0.625 1.000 0.800 O 1.227 Z: 11 6.625 1.780 0.144 0.574 0.900 0.700 CB 1.064 Z: 12 7.951 1.634 0.568 0.378 0.909 0.727 CB 1.172 Z: 8 6.222 1.658 0.823 0.342 0.714 0.429 CB 1.294 Z: 8 3.733 1.517 1.072 0.564 0.857 0.714 CB 0.492 8 residues pruned to eliminate duplicates Z: 8 6.851 1.628 0.535 0.573 0.857 0.571 CB 1.127 Z: 15 8.541 1.828 0.370 0.527 0.929 0.500 CB 0.955 Z: 7 9.397 1.854 0.559 0.740 1.000 0.833 CB 1.070 Z: 12 3.926 1.481 0.389 0.331 0.727 0.364 CB 0.951 Z: 8 7.086 1.793 0.664 0.576 0.857 0.429 CB 0.974 Z: 12 11.942 1.647 0.270 0.858 1.000 0.909 O 1.267 11 residues pruned to eliminate duplicates Z: 7 4.830 1.775 0.235 0.509 0.833 0.667 N 1.069 7 residues pruned to eliminate duplicates Z: 9 3.647 1.563 0.023 0.365 0.875 0.500 CB 1.066 Z: 15 12.941 1.592 0.452 0.767 0.929 0.643 CB 1.272 14 residues pruned to eliminate duplicates Z: 6 4.045 1.502 0.389 0.631 1.000 1.000 CB 0.766 Z: 10 4.351 1.669 0.041 0.448 1.000 0.444 N 0.880 Z: 6 5.224 1.495 0.634 0.440 0.800 0.800 CB 1.272 Z: 6 3.677 1.418 0.030 0.645 1.000 0.800 CB 0.984 Z: 12 9.077 1.800 0.454 0.699 1.000 0.455 CB 0.872 13 residues pruned to eliminate duplicates Z: 8 9.977 1.677 0.842 0.586 0.857 0.571 CB 1.311 8 residues pruned to eliminate duplicates Z: 9 8.871 1.871 0.411 0.497 0.875 0.875 N 1.363 9 residues pruned to eliminate duplicates Z: 10 4.589 1.573 0.546 0.364 1.000 0.778 CB 0.728 Z: 7 4.349 1.540 0.556 0.411 0.833 0.833 CB 0.976 Z: 9 5.948 1.434 0.385 0.632 0.875 0.625 O 1.069 8 residues pruned to eliminate duplicates Z: 7 3.696 1.402 0.768 0.694 0.833 0.667 CB 0.611 Z: 13 11.494 1.693 0.724 0.499 0.833 0.583 CB 1.365 Z: 25 10.970 1.830 0.295 0.440 0.917 0.667 CB 1.097 21 residues pruned to eliminate duplicates Z: 6 4.095 1.368 0.362 0.609 0.800 0.600 CB 1.108 Z: 11 5.959 1.597 0.579 0.362 0.800 0.500 CB 1.084 Z: 6 4.241 1.690 0.188 0.732 0.800 0.600 CB 0.959 6 residues pruned to eliminate duplicates Z: 16 13.333 1.605 0.773 0.464 0.867 0.533 CA 1.449 Z: 9 6.533 1.786 0.505 0.342 0.875 0.250 CB 1.166 9 residues pruned to eliminate duplicates Z: 9 12.636 1.997 0.605 0.546 1.000 0.750 CB 1.333 6 residues pruned to eliminate duplicates Z: 7 3.287 1.700 0.301 0.454 0.667 0.333 CB 0.954 Z: 9 4.223 1.582 0.362 0.485 0.875 0.500 CB 0.804 9 residues pruned to eliminate duplicates Z: 7 5.770 1.549 0.159 0.719 0.833 0.833 CB 1.292 Z: 9 9.914 1.656 0.740 0.572 1.000 0.750 CB 1.134 7 residues pruned to eliminate duplicates Z: 12 19.173 1.824 0.724 0.853 1.000 0.818 CA 1.358 12 residues pruned to eliminate duplicates Z: 7 3.535 1.546 0.764 0.340 0.667 0.500 CB 0.944 Z: 6 3.861 1.416 0.687 0.536 0.800 0.600 N 0.872 Z: 14 10.992 1.722 0.472 0.511 0.846 0.538 CB 1.405 14 residues pruned to eliminate duplicates Z: 13 11.481 1.663 0.370 0.824 1.000 0.750 CB 1.099 13 residues pruned to eliminate duplicates Z: 6 10.409 1.822 0.619 0.802 1.000 0.800 CB 1.213 6 residues pruned to eliminate duplicates Z: 6 4.397 1.627 0.445 0.501 0.800 0.600 CB 1.044 Z: 13 10.710 1.663 0.153 0.780 0.917 0.917 N 1.374 Z: 16 12.539 1.745 0.859 0.410 0.800 0.600 N 1.370 25 residues pruned to eliminate duplicates Z: 13 8.475 1.698 0.443 0.601 0.917 0.750 CB 0.990 10 residues pruned to eliminate duplicates Z: 13 11.667 1.857 0.511 0.493 0.917 0.750 CB 1.319 13 residues pruned to eliminate duplicates Z: 16 5.880 1.801 0.290 0.381 0.800 0.733 CB 0.927 16 residues pruned to eliminate duplicates Z: 8 8.180 1.796 0.778 0.494 0.857 0.571 CB 1.136 8 residues pruned to eliminate duplicates Z: 10 6.085 1.657 0.220 0.397 0.778 0.667 N 1.439 Z: 6 2.007 1.541 -0.086 0.467 0.600 0.600 CB 1.097 Z: 10 8.717 1.926 0.428 0.537 0.778 0.444 CB 1.310 9 residues pruned to eliminate duplicates Z: 10 4.453 1.629 0.521 0.313 0.778 0.444 CB 0.947 Z: 15 6.523 1.705 0.431 0.357 0.857 0.357 CB 0.972 15 residues pruned to eliminate duplicates Z: 7 12.269 1.777 0.583 0.709 1.000 0.833 CA 1.473 8 residues pruned to eliminate duplicates Z: 11 5.923 1.609 0.386 0.469 0.800 0.400 CB 1.083 11 residues pruned to eliminate duplicates Z: 18 9.298 1.796 0.226 0.420 0.882 0.588 CB 1.261 10 residues pruned to eliminate duplicates Z: 30 16.058 1.952 0.456 0.339 0.897 0.552 CB 1.395 32 residues pruned to eliminate duplicates Z: 18 10.057 1.775 0.428 0.403 0.824 0.529 CB 1.295 18 residues pruned to eliminate duplicates Z: 14 6.890 1.615 0.766 0.387 0.692 0.462 CB 1.091 14 residues pruned to eliminate duplicates Z: 12 9.270 1.859 0.490 0.601 0.818 0.636 CB 1.120 12 residues pruned to eliminate duplicates Z: 10 10.660 1.743 0.545 0.547 1.000 0.444 CB 1.260 8 residues pruned to eliminate duplicates Z: 6 3.752 1.433 0.347 0.805 0.800 0.600 CA 0.833 6 residues pruned to eliminate duplicates Z: 12 13.225 1.726 0.393 0.887 1.000 0.818 CB 1.196 Z: 9 3.574 1.428 0.344 0.388 0.750 0.625 CA 0.989 Z: 6 5.671 1.656 0.768 0.425 0.800 0.600 CB 1.170 Z: 12 7.025 1.504 0.487 0.465 0.909 0.364 CB 1.080 12 residues pruned to eliminate duplicates Z: 12 10.668 1.800 0.545 0.757 0.818 0.727 CB 1.125 11 residues pruned to eliminate duplicates Z: 7 3.120 1.443 0.623 0.231 0.667 0.500 N 1.116 Z: 6 4.250 1.773 0.589 0.319 0.800 0.600 CB 1.029 10 residues pruned to eliminate duplicates Z: 9 4.128 1.742 0.618 0.563 0.875 0.625 CB 0.557 Z: 6 4.060 1.672 0.235 0.534 0.800 0.600 CB 1.063 Z: 11 5.615 1.697 0.204 0.473 0.700 0.600 CB 1.275 11 residues pruned to eliminate duplicates Z: 6 2.125 1.724 0.138 0.455 0.800 0.600 CB 0.634 6 residues pruned to eliminate duplicates Z: 8 2.223 1.609 -0.074 0.337 0.571 0.571 CB 1.180 8 residues pruned to eliminate duplicates Z: 24 15.993 1.824 0.731 0.544 0.870 0.609 CB 1.163 24 residues pruned to eliminate duplicates Z: 6 3.386 1.490 0.366 0.313 0.800 0.400 CB 1.144 Z: 15 7.776 1.780 0.115 0.468 0.929 0.500 CB 1.165 15 residues pruned to eliminate duplicates Z: 33 18.263 1.965 0.511 0.313 0.938 0.438 CB 1.427 38 residues pruned to eliminate duplicates Z: 9 9.353 1.771 0.690 0.520 0.875 0.625 CB 1.239 9 residues pruned to eliminate duplicates Z: 6 7.523 1.725 0.298 0.750 1.000 0.800 N 1.202 Z: 15 13.315 1.898 0.649 0.484 1.000 0.357 CB 1.156 15 residues pruned to eliminate duplicates Z: 16 12.290 1.752 0.645 0.429 0.933 0.533 CB 1.270 7 residues pruned to eliminate duplicates Z: 10 6.334 1.756 0.262 0.655 0.778 0.556 CB 1.061 Z: 21 9.143 1.678 0.656 0.355 0.850 0.400 CB 1.012 7 residues pruned to eliminate duplicates Z: 8 4.929 1.602 0.339 0.458 0.714 0.286 CB 1.269 Z: 33 15.617 1.817 0.338 0.535 0.938 0.625 CB 1.170 32 residues pruned to eliminate duplicates Z: 26 10.368 1.707 0.537 0.420 0.840 0.480 CB 1.023 29 residues pruned to eliminate duplicates Z: 12 7.829 1.611 0.668 0.374 0.909 0.455 CB 1.105 10 residues pruned to eliminate duplicates Z: 7 5.637 1.929 0.333 0.648 0.833 0.833 CB 0.935 Z: 11 5.414 1.596 0.307 0.384 0.800 0.500 CB 1.161 10 residues pruned to eliminate duplicates Z: 19 16.380 1.984 0.660 0.403 0.889 0.833 N 1.461 19 residues pruned to eliminate duplicates Z: 8 5.574 1.583 0.256 0.375 1.000 0.429 CB 1.211 9 residues pruned to eliminate duplicates Z: 11 3.142 1.398 0.597 0.300 0.800 0.400 CB 0.695 Z: 7 8.644 1.557 0.945 0.718 0.833 0.667 N 1.148 8 residues pruned to eliminate duplicates Z: 9 7.966 1.648 0.192 0.588 1.000 0.625 CB 1.317 Z: 14 11.420 1.730 0.781 0.537 0.923 0.462 CB 1.074 14 residues pruned to eliminate duplicates Z: 14 5.637 1.671 0.713 0.354 0.769 0.692 CB 0.831 14 residues pruned to eliminate duplicates Z: 6 7.141 1.652 0.778 0.490 0.800 0.600 O 1.372 6 residues pruned to eliminate duplicates Z: 26 10.678 1.722 0.426 0.414 0.920 0.520 CB 1.035 26 residues pruned to eliminate duplicates Z: 7 3.467 1.555 0.904 0.498 0.833 0.500 CB 0.575 Z: 13 9.650 1.737 0.349 0.529 0.917 0.750 CB 1.261 Z: 12 10.009 1.800 0.650 0.346 1.000 0.455 CA 1.202 10 residues pruned to eliminate duplicates Z: 12 7.674 1.684 0.571 0.394 0.909 0.545 CB 1.077 11 residues pruned to eliminate duplicates Z: 10 5.284 1.924 0.038 0.394 0.778 0.556 CB 1.268 10 residues pruned to eliminate duplicates Z: 13 8.298 1.736 0.324 0.441 0.917 0.500 CB 1.209 14 residues pruned to eliminate duplicates Z: 21 12.047 1.869 0.505 0.408 0.950 0.650 CB 1.110 21 residues pruned to eliminate duplicates Z: 6 2.606 1.126 0.375 0.609 0.800 0.600 C 0.848 Z: 7 6.226 1.395 0.865 0.515 1.000 0.833 N 0.962 Z: 21 11.088 1.746 0.601 0.359 0.900 0.450 CB 1.148 21 residues pruned to eliminate duplicates Z: 6 3.043 1.626 0.352 0.813 0.800 0.600 CB 0.589 Z: 7 4.064 1.811 0.444 0.326 0.833 0.500 CB 0.922 8 residues pruned to eliminate duplicates Z: 8 5.886 1.423 0.507 0.561 0.857 0.571 O 1.141 Z: 8 2.193 1.529 0.163 0.501 0.714 0.429 CB 0.652 8 residues pruned to eliminate duplicates Z: 10 5.936 1.700 0.302 0.473 0.667 0.444 N 1.379 10 residues pruned to eliminate duplicates Z: 12 5.300 1.811 0.186 0.484 0.818 0.455 CB 0.924 12 residues pruned to eliminate duplicates Z: 9 4.391 1.631 0.585 0.302 0.625 0.250 CB 1.198 Z: 11 5.485 1.714 0.478 0.345 0.800 0.500 CB 1.013 11 residues pruned to eliminate duplicates Z: 17 14.861 1.832 0.636 0.556 0.875 0.562 CB 1.341 17 residues pruned to eliminate duplicates Z: 10 6.307 1.763 0.395 0.434 0.778 0.667 N 1.177 10 residues pruned to eliminate duplicates Z: 11 8.002 1.705 0.253 0.434 0.900 0.600 O 1.408 8 residues pruned to eliminate duplicates Z: 15 6.932 1.569 0.541 0.407 0.786 0.286 N 1.075 Z: 8 3.045 1.540 0.213 0.330 0.857 0.429 CB 0.866 Z: 6 6.070 1.717 0.200 0.696 1.000 0.800 CB 1.102 Z: 12 6.542 1.655 0.344 0.511 0.818 0.545 CB 1.072 Z: 11 8.047 1.624 0.388 0.826 0.900 0.800 CB 0.946 Z: 23 9.921 1.767 0.492 0.352 0.727 0.409 CB 1.293 38 residues pruned to eliminate duplicates Z: 26 12.159 1.815 0.388 0.592 0.840 0.600 CB 1.052 26 residues pruned to eliminate duplicates Z: 10 18.667 1.748 0.983 0.855 1.000 0.778 CB 1.325 Z: 7 8.752 1.811 0.663 0.693 0.833 0.833 CB 1.193 7 residues pruned to eliminate duplicates Z: 15 9.849 1.751 0.530 0.631 0.929 0.643 CB 0.936 15 residues pruned to eliminate duplicates Z: 9 6.268 1.845 0.462 0.608 0.750 0.500 CB 0.989 9 residues pruned to eliminate duplicates Z: 9 4.286 1.682 0.518 0.308 0.625 0.625 CB 1.175 6 0.556 1.194 0.487 0.444 0.800 0.400 CB 0.185 ? Z: 7 2.811 1.595 0.327 0.361 0.667 0.500 CB 0.945 Z: 8 8.572 1.743 0.616 0.828 1.000 0.857 CB 0.866 Z: 8 8.587 1.592 0.700 0.704 0.857 0.857 CB 1.163 Z: 11 3.214 1.436 0.594 0.201 0.700 0.400 N 0.905 18 residues pruned to eliminate duplicates 11 1.977 1.562 0.030 0.229 0.600 0.400 CB 0.889 ? Z: 6 2.359 1.629 0.335 0.549 0.600 0.600 CB 0.771 Z: 7 7.246 1.620 1.185 0.509 0.667 0.500 N 1.242 Z: 9 4.793 1.740 0.480 0.483 0.875 0.500 CB 0.765 9 residues pruned to eliminate duplicates Z: 12 6.496 1.679 0.650 0.401 0.818 0.636 CB 0.959 12 residues pruned to eliminate duplicates Z: 8 4.779 1.668 0.791 0.358 0.714 0.714 CB 0.987 Z: 7 6.847 1.342 0.608 0.799 1.000 0.833 CB 0.997 Z: 6 3.538 1.471 0.110 0.679 1.000 0.400 CB 0.822 5 residues pruned to eliminate duplicates Z: 6 2.557 1.501 0.239 0.470 0.800 0.600 CB 0.793 Z: 8 4.860 1.732 0.547 0.539 0.857 0.714 CB 0.769 8 residues pruned to eliminate duplicates Z: 10 9.975 1.829 0.655 0.400 0.889 0.444 CB 1.374 15 residues pruned to eliminate duplicates Z: 6 8.811 1.407 0.781 0.795 1.000 0.800 CB 1.215 Z: 7 3.101 1.626 0.507 0.487 0.500 0.500 CB 1.046 7 residues pruned to eliminate duplicates Z: 8 3.679 1.453 0.780 0.252 0.571 0.286 N 1.251 Z: 6 4.288 1.502 -0.009 0.701 1.000 0.800 N 1.073 Z: 6 3.425 1.684 0.191 0.381 0.800 0.400 CB 1.083 Z: 10 4.818 1.401 0.333 0.435 0.889 0.667 CB 1.035 Z: 7 5.799 1.655 0.389 0.566 0.833 0.667 CB 1.160 Z: 7 7.232 1.869 0.153 0.653 0.833 0.833 CB 1.426 7 residues pruned to eliminate duplicates Z: 9 6.645 1.786 0.487 0.543 0.875 0.500 CB 0.969 10 residues pruned to eliminate duplicates Z: 7 4.737 1.779 0.117 0.570 1.000 0.500 CB 0.909 Z: 9 6.122 1.495 0.700 0.405 0.875 0.625 CB 1.075 6 residues pruned to eliminate duplicates Z: 10 16.790 1.863 0.753 0.856 0.889 0.667 CB 1.421 10 residues pruned to eliminate duplicates Z: 8 5.611 1.650 0.357 0.458 0.857 0.429 N 1.154 Z: 19 6.810 1.616 0.635 0.235 0.778 0.389 CB 1.063 19 residues pruned to eliminate duplicates Z: 18 8.753 1.569 0.613 0.441 0.824 0.471 CB 1.083 18 residues pruned to eliminate duplicates Z: 22 7.916 1.629 0.409 0.385 0.905 0.524 CB 0.940 22 residues pruned to eliminate duplicates Z: 19 8.745 1.754 0.461 0.514 0.833 0.500 CB 0.952 8 residues pruned to eliminate duplicates Z: 8 4.807 1.394 0.412 0.487 0.857 0.714 O 1.091 Z: 7 6.535 1.776 0.469 0.356 0.833 0.500 CB 1.434 6 residues pruned to eliminate duplicates Z: 6 3.869 1.638 0.971 0.634 1.000 1.000 CB 0.473 Z: 8 4.074 1.419 0.824 0.484 0.571 0.571 O 1.058 8 residues pruned to eliminate duplicates Z: 15 5.800 1.711 0.652 0.231 0.786 0.500 CB 0.954 15 residues pruned to eliminate duplicates Z: 9 8.837 1.710 0.804 0.506 1.000 0.625 CB 1.006 12 residues pruned to eliminate duplicates Z: 8 3.027 1.464 0.833 0.298 0.714 0.286 CB 0.748 Z: 6 3.869 1.754 0.476 0.239 1.000 0.400 CB 0.905 Z: 23 11.193 1.839 0.465 0.409 0.864 0.682 CB 1.128 12 residues pruned to eliminate duplicates Z: 9 3.825 1.457 0.127 0.449 0.750 0.500 CB 1.157 Z: 13 13.166 1.704 0.550 0.818 1.000 0.833 CB 1.091 14 residues pruned to eliminate duplicates Z: 7 7.678 1.554 0.531 0.832 1.000 0.833 CB 0.989 7 residues pruned to eliminate duplicates Z: 9 7.161 1.780 0.318 0.498 1.000 0.500 CB 1.082 9 residues pruned to eliminate duplicates 7 1.867 1.523 0.135 0.472 0.833 0.500 CB 0.544 ? 6 1.574 1.624 0.138 0.361 1.000 1.000 CB 0.443 ? Z: 13 5.173 1.598 0.366 0.287 0.917 0.417 CB 0.948 8 residues pruned to eliminate duplicates Z: 10 10.818 1.814 0.944 0.446 1.000 0.667 CB 1.081 10 residues pruned to eliminate duplicates Z: 6 13.569 1.726 0.949 0.813 1.000 1.000 CB 1.374 6 residues pruned to eliminate duplicates Z: 10 11.929 1.836 0.914 0.557 0.778 0.667 CB 1.377 10 residues pruned to eliminate duplicates Z: 21 12.101 1.866 0.457 0.482 0.850 0.600 CB 1.192 21 residues pruned to eliminate duplicates Z: 9 10.996 1.976 0.658 0.557 0.875 0.750 CB 1.283 9 residues pruned to eliminate duplicates Z: 19 7.829 1.520 0.627 0.259 0.889 0.389 CB 1.105 12 residues pruned to eliminate duplicates Z: 6 2.380 1.476 0.016 0.425 0.800 0.600 CB 0.959 Z: 8 3.344 1.443 0.667 0.466 0.571 0.429 CB 0.952 Z: 7 7.487 1.839 0.647 0.544 0.667 0.667 CB 1.450 7 residues pruned to eliminate duplicates Z: 9 7.678 1.655 0.648 0.506 0.875 0.625 CB 1.130 10 residues pruned to eliminate duplicates Z: 7 6.582 1.494 0.913 0.534 0.833 0.500 CB 1.091 Z: 29 7.665 1.572 0.521 0.223 0.714 0.357 CB 1.173 10 residues pruned to eliminate duplicates Z: 30 9.688 1.728 0.391 0.371 0.793 0.483 CB 1.083 30 residues pruned to eliminate duplicates Z: 10 5.431 1.567 0.162 0.337 1.000 0.556 CB 1.188 6 residues pruned to eliminate duplicates Z: 8 5.239 1.609 0.331 0.431 0.857 0.571 O 1.159 Z: 6 3.166 1.489 0.939 0.294 0.800 0.600 CB 0.773 Z: 10 11.270 1.739 0.723 0.620 1.000 0.667 CB 1.119 Z: 6 4.638 1.542 0.584 0.389 0.800 0.400 CB 1.195 Z: 7 8.852 1.703 0.811 0.686 1.000 0.833 CB 0.988 7 residues pruned to eliminate duplicates Z: 6 4.510 1.647 -0.031 0.479 1.000 0.800 CB 1.291 Z: 24 7.792 1.614 0.449 0.317 0.870 0.478 CB 0.978 14 residues pruned to eliminate duplicates Z: 6 4.627 1.373 0.188 0.889 1.000 0.800 CB 0.913 Z: 14 7.268 1.721 0.129 0.470 0.923 0.462 CB 1.158 14 residues pruned to eliminate duplicates Z: 9 2.664 1.625 0.389 0.353 0.625 0.625 CB 0.782 Z: 8 3.898 1.465 0.199 0.493 1.000 0.429 CB 0.845 Z: 8 5.442 1.648 0.051 0.537 1.000 0.571 CB 1.145 Z: 11 2.989 1.456 0.077 0.321 0.800 0.400 CB 0.918 7 residues pruned to eliminate duplicates Z: 8 5.148 1.623 0.415 0.469 0.857 0.429 CB 1.021 Z: 9 8.151 1.772 0.462 0.550 0.875 0.750 CB 1.210 9 residues pruned to eliminate duplicates Z: 9 5.509 1.616 1.023 0.256 0.750 0.375 N 1.050 9 residues pruned to eliminate duplicates 6 1.562 1.214 0.096 0.723 0.800 0.800 CB 0.537 ? Z: 6 5.778 1.625 0.592 0.598 0.800 0.800 CB 1.137 Z: 13 4.276 1.279 0.505 0.509 0.750 0.583 CB 0.848 6 1.449 1.470 0.292 0.274 0.600 0.400 CB 0.734 ? Z: 9 4.752 1.447 0.485 0.295 0.875 0.625 O 1.124 6 1.613 1.472 0.326 0.327 0.600 0.400 CB 0.745 ? Z: 6 3.202 1.611 -0.214 0.681 1.000 0.800 CB 0.957 Z: 8 3.935 1.556 0.665 0.329 0.714 0.714 CB 0.970 Z: 10 10.178 1.738 0.231 0.892 1.000 0.889 CB 1.140 10 residues pruned to eliminate duplicates Z: 7 3.378 1.511 0.204 0.546 0.833 0.833 CB 0.870 Z: 13 7.652 1.685 0.247 0.576 0.833 0.333 CB 1.173 9 residues pruned to eliminate duplicates Z: 38 20.160 1.875 0.706 0.303 0.919 0.541 CB 1.406 50 residues pruned to eliminate duplicates 6 1.098 1.240 0.574 0.292 0.800 0.600 CB 0.397 ? Z: 19 5.645 1.538 0.347 0.345 0.778 0.389 CB 0.978 19 residues pruned to eliminate duplicates Z: 12 4.133 1.763 0.005 0.644 0.909 0.727 CB 0.676 Z: 7 3.100 1.444 0.572 0.492 0.667 0.333 CB 0.843 6 1.506 1.330 0.819 0.294 0.600 0.400 N 0.584 ? Z: 8 4.005 1.739 -0.140 0.544 0.857 0.714 CB 1.131 8 residues pruned to eliminate duplicates Z: 8 4.012 1.325 0.473 0.432 1.000 0.429 CA 0.834 Z: 6 3.827 1.267 0.670 0.410 0.800 0.600 O 1.111 6 residues pruned to eliminate duplicates Z: 25 13.055 1.700 0.678 0.386 0.875 0.583 CB 1.205 25 residues pruned to eliminate duplicates Z: 12 7.256 1.809 0.482 0.458 0.818 0.636 CB 1.041 12 residues pruned to eliminate duplicates Z: 7 4.649 1.417 0.775 0.534 0.833 0.667 N 0.875 7 residues pruned to eliminate duplicates Z: 10 8.428 1.657 0.705 0.509 0.889 0.667 CB 1.108 9 residues pruned to eliminate duplicates Z: 7 4.666 1.776 0.654 0.567 1.000 0.833 CB 0.608 6 residues pruned to eliminate duplicates Z: 8 4.744 1.818 -0.183 0.835 1.000 0.857 CB 0.904 11 residues pruned to eliminate duplicates Z: 7 6.488 1.648 0.434 0.594 1.000 0.500 CB 1.024 Z: 11 5.523 1.601 0.668 0.338 0.800 0.500 CB 0.976 5 residues pruned to eliminate duplicates Z: 11 5.791 1.687 0.552 0.398 0.900 0.500 CB 0.866 11 residues pruned to eliminate duplicates Z: 8 4.652 1.670 0.647 0.354 0.571 0.571 N 1.310 7 residues pruned to eliminate duplicates Z: 7 7.738 1.538 0.363 0.663 1.000 0.833 N 1.296 7 residues pruned to eliminate duplicates Z: 6 4.324 1.581 0.295 0.474 1.000 0.800 CB 0.969 Z: 6 2.714 1.536 0.373 0.372 0.600 0.400 CB 1.100 Z: 17 10.140 1.756 0.522 0.527 0.938 0.625 CB 0.985 17 residues pruned to eliminate duplicates Z: 8 4.230 1.764 0.391 0.471 0.857 0.429 CB 0.783 Z: 7 4.073 1.466 0.448 0.524 1.000 0.667 CB 0.764 6 1.808 1.021 0.730 0.374 0.800 0.400 CB 0.655 ? Z: 7 2.506 1.431 0.007 0.347 0.667 0.667 N 1.257 Z: 7 4.354 1.480 0.578 0.402 0.833 0.333 CB 1.012 Z: 16 4.273 1.680 0.373 0.436 0.800 0.533 CB 0.639 16 residues pruned to eliminate duplicates Z: 7 3.514 1.465 0.220 0.402 1.000 0.500 CB 0.890 Z: 17 9.057 1.626 0.591 0.567 0.875 0.688 CB 0.937 22 residues pruned to eliminate duplicates Z: 18 14.012 1.835 0.638 0.474 0.882 0.647 CB 1.316 18 residues pruned to eliminate duplicates Z: 6 2.112 1.456 -0.079 0.499 0.800 0.600 CB 0.882 Z: 6 5.046 1.574 0.590 0.603 0.800 0.600 CB 1.022 Z: 6 6.121 1.885 0.389 0.663 0.800 0.800 CB 1.124 Z: 7 2.211 1.467 -0.003 0.413 0.667 0.333 CB 1.014 6 1.823 1.630 0.806 0.615 0.800 0.800 CB 0.310 ? Z: 11 9.879 1.777 0.550 0.521 1.000 0.500 CB 1.111 11 residues pruned to eliminate duplicates Z: 12 6.390 1.625 0.236 0.336 0.909 0.364 CB 1.262 8 residues pruned to eliminate duplicates Z: 13 7.233 1.593 0.573 0.460 0.833 0.500 CB 1.041 7 residues pruned to eliminate duplicates Z: 10 3.732 1.405 0.858 0.275 0.778 0.333 CB 0.790 Z: 9 12.050 1.755 0.958 0.653 0.750 0.750 N 1.433 9 residues pruned to eliminate duplicates Z: 11 6.192 1.683 0.385 0.229 0.900 0.400 O 1.281 Z: 8 4.096 1.299 0.659 0.547 0.714 0.714 CB 0.961 Z: 10 9.491 1.731 0.380 0.440 1.000 0.444 O 1.409 9 residues pruned to eliminate duplicates Z: 8 3.750 1.544 0.658 0.297 0.571 0.286 N 1.216 6 residues pruned to eliminate duplicates Z: 10 7.056 1.573 0.738 0.364 0.778 0.444 N 1.280 10 residues pruned to eliminate duplicates Z: 6 3.677 1.168 0.597 0.648 0.800 0.800 O 0.960 Z: 9 6.843 1.631 0.288 0.741 0.875 0.875 CB 1.061 Z: 7 5.782 1.254 0.455 0.778 1.000 0.667 N 1.012 7 residues pruned to eliminate duplicates Z: 32 10.743 1.662 0.302 0.389 0.903 0.548 CB 1.110 32 residues pruned to eliminate duplicates Z: 9 8.416 1.523 0.873 0.604 0.875 0.875 CB 1.080 8 residues pruned to eliminate duplicates Z: 7 3.144 1.407 0.441 0.395 0.833 0.500 N 0.850 5 residues pruned to eliminate duplicates Z: 6 2.463 1.345 0.639 0.316 0.600 0.400 CB 1.020 Z: 29 16.038 1.965 0.394 0.345 1.000 0.536 CB 1.310 29 residues pruned to eliminate duplicates Z: 7 3.234 1.481 0.313 0.435 0.833 0.667 CB 0.871 Z: 9 5.782 1.468 0.348 0.573 0.875 0.500 N 1.100 Z: 13 11.131 1.881 0.397 0.504 0.917 0.667 N 1.329 13 residues pruned to eliminate duplicates Z: 11 4.278 1.407 0.556 0.289 0.700 0.500 N 1.119 Z: 9 2.667 1.252 0.612 0.318 0.750 0.500 CB 0.762 Z: 10 6.214 1.788 0.148 0.465 0.778 0.556 CB 1.344 10 residues pruned to eliminate duplicates Z: 9 6.879 1.727 0.773 0.586 0.875 0.625 CB 0.836 8 residues pruned to eliminate duplicates Z: 9 6.361 1.699 0.305 0.507 0.875 0.625 CB 1.151 9 residues pruned to eliminate duplicates Z: 13 9.900 1.760 0.450 0.665 0.833 0.667 CB 1.154 13 residues pruned to eliminate duplicates Z: 11 7.790 1.746 0.816 0.488 0.900 0.600 CB 0.874 22 residues pruned to eliminate duplicates Z: 7 2.561 1.475 0.232 0.470 0.500 0.167 CB 1.186 Z: 11 2.686 1.286 0.670 0.394 0.700 0.400 CB 0.633 Z: 7 3.597 1.305 0.940 0.400 0.667 0.333 CB 0.967 Z: 6 4.079 1.744 0.510 0.487 0.800 0.600 CB 0.877 Z: 6 3.795 1.451 0.482 0.463 0.800 0.600 CA 1.024 Z: 6 4.596 1.410 0.266 0.523 1.000 0.800 CB 1.125 Z: 6 4.925 1.603 0.545 0.610 0.800 0.800 CB 1.002 6 residues pruned to eliminate duplicates Z: 8 5.995 1.293 1.124 0.469 0.857 0.429 N 0.993 Z: 9 7.681 1.541 0.756 0.545 1.000 0.500 CB 0.960 Z: 6 5.076 1.661 0.630 0.212 1.000 0.600 O 1.178 Z: 8 3.819 1.665 0.708 0.543 0.714 0.571 CB 0.681 Z: 19 13.977 1.761 0.564 0.514 0.944 0.667 CB 1.249 19 residues pruned to eliminate duplicates Z: 6 4.488 1.599 0.788 0.475 0.800 0.400 CB 0.900 Z: 11 5.562 1.642 0.276 0.307 0.900 0.500 CB 1.156 16 residues pruned to eliminate duplicates Z: 9 6.218 1.687 0.583 0.380 0.750 0.375 N 1.247 9 residues pruned to eliminate duplicates Z: 12 9.523 1.724 0.665 0.425 0.818 0.455 CB 1.322 12 residues pruned to eliminate duplicates Z: 10 3.904 1.385 0.709 0.231 0.667 0.556 CB 1.129 Z: 10 4.121 1.513 0.438 0.422 0.667 0.444 CB 1.027 10 residues pruned to eliminate duplicates Z: 8 2.410 1.454 -0.137 0.532 0.857 0.571 CB 0.821 Z: 9 7.330 1.821 0.255 0.636 1.000 0.625 CB 0.999 7 residues pruned to eliminate duplicates Z: 8 3.323 1.459 0.162 0.728 1.000 0.571 CB 0.603 6 residues pruned to eliminate duplicates Z: 7 3.550 1.491 0.308 0.554 0.833 0.833 CB 0.846 Z: 10 2.046 1.380 0.243 0.293 0.778 0.556 CB 0.645 Z: 20 10.874 1.682 0.666 0.355 0.842 0.579 CB 1.237 19 residues pruned to eliminate duplicates Z: 9 4.583 1.584 0.250 0.707 1.000 0.875 CB 0.678 8 1.951 1.479 0.815 0.071 0.429 0.286 CB 1.122 ? Z: 9 3.002 1.635 0.011 0.325 0.750 0.750 CB 1.037 Z: 8 8.690 1.789 0.553 0.487 0.857 0.714 CB 1.396 8 residues pruned to eliminate duplicates Z: 6 2.456 1.486 0.254 0.461 0.600 0.400 O 1.021 Z: 12 5.014 1.495 0.437 0.591 0.818 0.455 CB 0.789 Z: 8 4.132 1.493 0.486 0.249 0.857 0.429 CB 1.097 8 residues pruned to eliminate duplicates Z: 11 17.377 1.746 0.832 0.854 1.000 0.800 N 1.269 12 residues pruned to eliminate duplicates Z: 7 2.587 1.264 0.376 0.401 0.833 0.333 C 0.809 Z: 8 2.071 1.217 0.443 0.204 0.857 0.429 CB 0.739 Z: 9 6.074 1.699 0.291 0.632 0.875 0.375 CB 0.988 Z: 12 6.020 1.575 0.571 0.245 0.818 0.273 CB 1.204 12 residues pruned to eliminate duplicates Z: 18 9.956 1.769 0.364 0.487 1.000 0.765 CB 1.014 18 residues pruned to eliminate duplicates Z: 6 4.586 1.277 0.471 0.636 1.000 0.800 CB 0.961 Z: 7 3.667 1.293 0.819 0.491 0.833 0.833 CB 0.770 Z: 11 6.503 1.748 0.779 0.399 0.900 0.500 CB 0.817 11 residues pruned to eliminate duplicates 7 1.211 1.314 0.223 0.325 0.667 0.333 N 0.560 ? Z: 37 14.812 1.760 0.488 0.420 0.889 0.556 CB 1.153 37 residues pruned to eliminate duplicates Z: 6 2.007 1.399 0.550 0.460 0.800 0.200 N 0.539 6 0.512 1.248 -0.231 0.370 0.600 0.400 CB 0.458 ? Z: 6 2.031 1.337 0.259 0.427 0.600 0.400 N 0.970 Z: 9 6.252 1.771 0.423 0.650 0.875 0.750 CB 0.872 9 residues pruned to eliminate duplicates Z: 13 10.682 1.652 0.394 0.894 0.917 0.833 CB 1.048 13 residues pruned to eliminate duplicates Z: 7 3.330 1.651 0.708 0.341 0.833 0.167 CB 0.688 7 residues pruned to eliminate duplicates Z: 9 5.061 1.633 0.243 0.521 0.875 0.500 CB 0.986 9 residues pruned to eliminate duplicates Z: 8 2.774 1.377 0.150 0.397 0.714 0.286 O 1.034 Z: 15 6.566 1.598 0.623 0.336 0.857 0.643 CB 0.945 15 residues pruned to eliminate duplicates Z: 8 4.173 1.380 0.618 0.408 0.714 0.429 CB 1.088 8 residues pruned to eliminate duplicates Z: 12 18.259 1.819 0.584 0.901 1.000 1.000 CA 1.364 12 residues pruned to eliminate duplicates Z: 6 4.252 1.530 0.107 0.431 1.000 0.600 CA 1.206 5 residues pruned to eliminate duplicates Z: 6 4.689 1.641 0.359 0.548 1.000 0.600 CB 0.897 Z: 13 5.386 1.668 0.727 0.315 0.750 0.417 CB 0.883 13 residues pruned to eliminate duplicates Z: 6 2.020 1.398 0.522 0.252 0.600 0.400 N 0.941 6 residues pruned to eliminate duplicates Z: 27 10.250 1.787 0.198 0.378 0.885 0.462 CB 1.209 27 residues pruned to eliminate duplicates Z: 6 3.965 1.392 0.482 0.712 1.000 0.800 O 0.709 Z: 6 3.053 1.258 0.439 0.422 1.000 0.400 N 0.818 Z: 6 3.193 1.523 0.452 0.319 0.600 0.400 N 1.313 6 residues pruned to eliminate duplicates Z: 7 2.793 1.632 0.166 0.247 0.833 0.500 CB 0.963 Z: 11 9.787 1.739 0.859 0.631 0.900 0.500 CB 0.940 14 residues pruned to eliminate duplicates Z: 7 2.885 1.558 0.004 0.319 0.833 0.500 O 1.103 7 residues pruned to eliminate duplicates Z: 15 5.507 1.508 0.369 0.315 0.786 0.500 CB 1.113 11 residues pruned to eliminate duplicates Z: 29 15.285 1.781 0.500 0.517 0.929 0.679 CB 1.145 29 residues pruned to eliminate duplicates Z: 10 4.463 1.527 0.420 0.339 0.889 0.333 CB 0.920 Z: 7 7.393 1.585 0.574 0.630 0.833 0.500 CB 1.285 7 residues pruned to eliminate duplicates Z: 12 9.692 1.906 0.392 0.573 0.909 0.636 CB 1.129 12 residues pruned to eliminate duplicates Z: 8 9.756 1.688 0.570 0.590 1.000 0.857 CB 1.276 Z: 9 3.836 1.360 0.349 0.518 0.875 0.750 CB 0.830 6 residues pruned to eliminate duplicates Z: 6 3.334 1.252 0.287 0.515 1.000 0.600 CA 0.911 6 1.246 1.191 0.317 0.294 0.600 0.400 CB 0.745 ? Z: 7 7.268 1.661 0.262 0.552 1.000 1.000 C 1.346 6 residues pruned to eliminate duplicates Z: 6 2.265 1.478 0.419 0.363 0.600 0.400 N 0.933 Z: 17 5.101 1.441 0.288 0.380 0.688 0.375 CB 1.135 17 residues pruned to eliminate duplicates Z: 8 2.300 1.490 0.003 0.213 0.714 0.571 CB 1.142 Z: 7 2.706 1.515 0.164 0.526 0.667 0.500 CB 0.916 7 residues pruned to eliminate duplicates Z: 9 5.670 1.448 0.921 0.379 0.875 0.625 N 0.937 Z: 9 4.095 1.404 0.734 0.375 0.750 0.500 N 0.907 Z: 13 5.397 1.564 0.358 0.312 0.833 0.250 CB 1.085 Z: 6 3.200 1.037 0.564 0.745 1.000 0.600 CA 0.709 Z: 7 2.207 1.526 0.385 0.274 0.667 0.333 N 0.826 Z: 6 5.473 1.210 0.889 0.750 1.000 0.600 CA 0.856 Z: 21 9.180 1.794 0.527 0.296 0.850 0.400 CB 1.107 21 residues pruned to eliminate duplicates Z: 13 8.131 1.738 0.300 0.510 0.917 0.667 CB 1.122 13 residues pruned to eliminate duplicates Z: 9 5.949 1.503 0.443 0.598 0.875 0.625 N 1.009 9 residues pruned to eliminate duplicates Z: 9 2.606 1.372 0.545 0.357 0.625 0.375 CB 0.811 Z: 8 4.264 1.227 0.813 0.431 0.857 0.429 N 0.907 Z: 11 6.066 1.588 0.420 0.414 0.900 0.600 CB 1.033 17 residues pruned to eliminate duplicates Z: 9 6.959 1.595 1.048 0.434 0.750 0.625 CB 1.076 9 residues pruned to eliminate duplicates Z: 16 11.215 1.714 0.656 0.562 0.867 0.733 CB 1.109 17 residues pruned to eliminate duplicates Z: 31 12.849 1.728 0.642 0.432 0.900 0.700 CB 0.985 31 residues pruned to eliminate duplicates 6 0.861 1.089 -0.024 0.373 1.000 0.800 CB 0.415 ? Z: 6 3.673 1.503 0.863 0.411 0.600 0.400 CB 1.074 Z: 10 7.852 1.594 0.320 0.707 0.889 0.778 CB 1.159 10 residues pruned to eliminate duplicates Z: 6 2.370 1.485 0.582 0.314 0.600 0.400 N 0.924 Z: 10 4.606 1.416 0.268 0.415 1.000 0.444 O 0.934 8 residues pruned to eliminate duplicates Z: 13 8.394 1.634 0.708 0.372 0.833 0.583 CB 1.194 13 residues pruned to eliminate duplicates Z: 12 4.706 1.638 0.203 0.335 0.818 0.455 CB 1.054 8 residues pruned to eliminate duplicates Z: 10 7.837 1.642 0.681 0.583 0.778 0.556 N 1.123 9 residues pruned to eliminate duplicates 7 1.850 1.598 0.529 0.318 0.833 0.667 CB 0.453 ? Z: 6 4.919 1.762 0.472 0.341 1.000 0.600 CB 1.008 Z: 6 3.484 1.296 0.227 0.599 0.800 0.400 O 1.115 Z: 9 3.187 1.487 0.392 0.435 0.750 0.625 CB 0.776 4 residues pruned to eliminate duplicates Z: 9 6.152 1.540 0.523 0.462 0.875 0.500 CB 1.102 Z: 10 3.688 1.647 0.638 0.304 0.889 0.444 CB 0.638 9 residues pruned to eliminate duplicates Z: 9 4.865 1.489 0.157 0.593 0.875 0.375 CB 1.044 6 residues pruned to eliminate duplicates Z: 7 8.164 1.500 0.708 0.751 1.000 0.833 N 1.040 Z: 11 5.417 1.495 0.420 0.450 0.900 0.600 N 0.944 Z: 11 12.292 1.771 0.229 0.855 1.000 0.700 CB 1.319 11 residues pruned to eliminate duplicates Z: 6 2.334 1.296 0.637 0.388 0.600 0.600 CB 0.923 Z: 6 3.802 1.440 0.553 0.697 0.800 0.800 CB 0.794 Z: 7 3.431 1.536 0.280 0.335 0.833 0.500 CB 1.025 Z: 6 2.516 1.839 0.234 0.143 0.600 0.400 N 1.284 Z: 10 11.586 1.841 0.556 0.753 1.000 0.556 CB 1.076 10 residues pruned to eliminate duplicates Z: 7 4.393 1.548 0.172 0.560 0.833 0.833 CB 1.119 Z: 9 3.062 1.750 0.300 0.453 1.000 0.500 CB 0.499 Z: 10 5.523 1.513 0.133 0.515 0.889 0.556 N 1.190 10 residues pruned to eliminate duplicates Z: 6 3.702 1.660 0.439 0.362 0.800 0.400 N 1.006 Z: 12 13.377 1.716 0.748 0.926 1.000 0.909 CB 0.943 11 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 4.273 1.772 0.413 0.267 0.800 0.600 CB 1.243 Z: 6 2.239 1.735 0.736 0.395 0.600 0.600 CB 0.619 6 residues pruned to eliminate duplicates Z: 8 5.847 1.795 0.424 0.444 0.714 0.286 CB 1.281 8 residues pruned to eliminate duplicates Z: 7 7.079 1.756 0.479 0.379 1.000 0.500 N 1.266 6 1.456 1.463 0.455 0.439 0.600 0.400 CB 0.543 ? Z: 6 3.692 1.297 0.740 0.531 1.000 0.600 N 0.709 6 residues pruned to eliminate duplicates Z: 8 7.759 1.748 0.271 0.447 1.000 0.714 O 1.394 8 residues pruned to eliminate duplicates Z: 8 6.812 1.573 0.450 0.714 1.000 0.571 CB 0.930 6 residues pruned to eliminate duplicates Z: 7 4.412 1.566 0.082 0.506 0.833 0.667 N 1.268 7 residues pruned to eliminate duplicates Z: 12 7.762 1.687 0.652 0.552 0.727 0.545 CB 1.098 8 residues pruned to eliminate duplicates Z: 7 4.557 1.492 0.217 0.435 1.000 0.500 N 1.096 6 1.607 1.645 0.239 0.156 0.400 0.400 N 1.345 ? Z: 7 2.295 1.459 0.970 0.113 0.667 0.333 CA 0.798 7 residues pruned to eliminate duplicates Z: 10 11.630 1.704 1.005 0.601 0.778 0.556 CA 1.325 10 residues pruned to eliminate duplicates Z: 10 11.767 1.827 0.913 0.521 0.778 0.667 CB 1.413 10 residues pruned to eliminate duplicates Z: 11 9.231 1.709 0.813 0.490 0.700 0.500 N 1.359 11 residues pruned to eliminate duplicates Z: 15 12.264 1.783 0.743 0.455 0.786 0.643 CB 1.405 15 residues pruned to eliminate duplicates Z: 19 12.916 1.692 0.877 0.327 0.889 0.611 CB 1.304 16 residues pruned to eliminate duplicates Z: 6 3.710 1.701 -0.198 0.496 1.000 0.600 CB 1.220 6 residues pruned to eliminate duplicates Z: 19 6.707 1.598 0.433 0.268 0.833 0.611 CB 1.078 25 residues pruned to eliminate duplicates Z: 8 3.481 1.216 0.699 0.357 0.857 0.143 CB 0.866 Z: 8 6.336 1.314 0.669 0.568 1.000 0.571 N 1.022 Z: 7 4.862 1.290 0.566 0.541 1.000 1.000 CA 0.944 7 residues pruned to eliminate duplicates Z: 10 9.287 1.730 0.463 0.657 1.000 0.667 CB 1.057 10 residues pruned to eliminate duplicates Z: 16 8.550 1.681 0.454 0.355 0.800 0.467 CB 1.321 15 residues pruned to eliminate duplicates Z: 6 2.817 1.360 0.574 0.308 0.800 0.600 N 0.911 6 1.733 1.211 0.389 0.310 0.800 0.600 CB 0.711 ? 6 1.545 1.276 0.647 0.236 0.800 0.800 CB 0.558 ? Z: 6 5.354 1.586 0.975 0.330 0.800 0.800 CB 1.151 6 residues pruned to eliminate duplicates Z: 6 12.605 1.802 0.756 0.842 1.000 1.000 CB 1.327 6 residues pruned to eliminate duplicates Z: 7 11.232 1.768 0.583 0.672 1.000 1.000 CB 1.397 11 residues pruned to eliminate duplicates Z: 6 2.979 1.415 0.260 0.339 0.800 0.400 O 1.113 6 residues pruned to eliminate duplicates Z: 12 8.063 1.712 0.435 0.488 0.909 0.455 CB 1.102 12 residues pruned to eliminate duplicates Z: 9 5.732 1.750 0.382 0.321 0.875 0.250 CB 1.166 9 residues pruned to eliminate duplicates Z: 11 6.427 1.750 0.497 0.276 0.800 0.400 CB 1.250 11 residues pruned to eliminate duplicates Z: 36 19.592 1.921 0.556 0.320 0.971 0.486 CB 1.390 36 residues pruned to eliminate duplicates Z: 12 7.189 1.685 0.449 0.441 0.818 0.364 CB 1.153 12 residues pruned to eliminate duplicates Z: 14 10.327 1.702 0.616 0.409 0.923 0.538 CB 1.241 14 residues pruned to eliminate duplicates Z: 15 6.387 1.714 0.269 0.243 0.857 0.357 CB 1.233 15 residues pruned to eliminate duplicates Z: 8 5.633 1.608 0.506 0.490 0.714 0.429 CB 1.243 6 residues pruned to eliminate duplicates Z: 7 4.759 1.149 1.047 0.453 1.000 0.500 CA 0.867 Z: 6 3.450 1.466 0.511 0.486 1.000 0.600 CB 0.706 6 residues pruned to eliminate duplicates Z: 11 9.040 1.779 0.602 0.535 0.800 0.500 CB 1.211 12 residues pruned to eliminate duplicates Z: 7 4.905 1.487 0.878 0.407 0.833 0.500 CB 0.948 Z: 7 6.881 1.884 0.194 0.473 1.000 1.000 CB 1.282 20 residues pruned to eliminate duplicates Z: 8 8.032 1.563 0.970 0.536 1.000 0.857 N 0.952 7 residues pruned to eliminate duplicates Z: 7 4.870 1.414 0.416 0.736 0.833 0.667 CB 0.964 7 residues pruned to eliminate duplicates Z: 10 5.185 1.685 0.689 0.341 0.778 0.444 CB 0.929 10 residues pruned to eliminate duplicates Z: 8 4.181 1.691 0.339 0.262 0.714 0.143 CB 1.283 8 residues pruned to eliminate duplicates Z: 11 4.618 1.458 0.843 0.305 0.800 0.600 CB 0.844 11 residues pruned to eliminate duplicates Z: 6 8.491 1.797 0.718 0.448 1.000 0.400 CB 1.298 16 residues pruned to eliminate duplicates Z: 14 12.806 1.740 0.383 0.716 1.000 0.769 CB 1.213 14 residues pruned to eliminate duplicates Z: 16 6.225 1.572 0.563 0.432 0.733 0.267 CB 0.958 16 residues pruned to eliminate duplicates Z: 13 10.360 1.687 0.641 0.727 0.917 0.667 CB 0.961 11 residues pruned to eliminate duplicates Z: 16 9.256 1.612 0.429 0.801 0.800 0.600 CB 0.997 16 residues pruned to eliminate duplicates Z: 10 6.103 1.620 0.698 0.530 0.778 0.556 CB 0.923 10 residues pruned to eliminate duplicates Z: 15 12.502 1.648 0.515 0.668 0.929 0.429 N 1.233 15 residues pruned to eliminate duplicates Z: 11 10.844 1.719 0.535 0.792 0.900 0.700 CB 1.118 11 residues pruned to eliminate duplicates Z: 14 12.797 1.764 0.622 0.684 0.923 0.692 CB 1.135 14 residues pruned to eliminate duplicates Z: 16 12.054 1.685 0.518 0.655 0.933 0.600 CB 1.129 15 residues pruned to eliminate duplicates Z: 8 7.513 1.661 0.597 0.720 0.857 0.714 CB 1.024 8 residues pruned to eliminate duplicates Z: 13 9.141 1.649 0.459 0.796 0.917 0.500 CB 0.923 13 residues pruned to eliminate duplicates Z: 19 8.044 1.620 0.557 0.486 0.667 0.556 N 1.143 19 residues pruned to eliminate duplicates Z: 10 2.844 1.410 -0.050 0.557 0.889 0.444 CB 0.753 Z: 6 6.644 1.565 0.487 0.609 1.000 0.800 O 1.151 6 residues pruned to eliminate duplicates Z: 6 6.337 1.381 0.793 0.456 1.000 0.600 CA 1.197 6 residues pruned to eliminate duplicates Z: 13 12.799 1.812 0.318 0.751 0.917 0.833 CB 1.349 13 residues pruned to eliminate duplicates Z: 9 6.771 1.819 0.215 0.498 0.750 0.500 CA 1.447 9 residues pruned to eliminate duplicates Z: 8 6.262 1.741 0.026 0.568 1.000 0.714 CA 1.240 7 residues pruned to eliminate duplicates Z: 12 18.685 1.829 0.892 0.830 0.909 0.818 CB 1.346 13 residues pruned to eliminate duplicates Z: 12 20.131 1.840 0.758 0.896 1.000 0.818 CA 1.344 12 residues pruned to eliminate duplicates Z: 12 16.166 1.832 0.450 0.873 1.000 0.909 CA 1.336 12 residues pruned to eliminate duplicates Z: 16 10.703 1.706 0.597 0.678 0.800 0.667 CB 1.076 16 residues pruned to eliminate duplicates Z: 13 17.532 1.859 0.726 0.813 1.000 0.917 CB 1.202 12 residues pruned to eliminate duplicates Z: 12 21.174 1.801 0.929 0.918 1.000 1.000 CA 1.296 13 residues pruned to eliminate duplicates Z: 6 7.842 1.691 1.005 0.836 0.800 0.800 CA 0.968 6 residues pruned to eliminate duplicates Z: 7 9.209 1.729 0.812 0.603 0.833 0.333 N 1.306 6 residues pruned to eliminate duplicates Z: 13 19.504 1.817 0.898 0.853 1.000 0.750 CB 1.207 13 residues pruned to eliminate duplicates Z: 8 4.528 1.760 0.704 0.108 0.857 0.429 CB 1.094 7 residues pruned to eliminate duplicates Z: 7 6.307 1.590 0.526 0.514 1.000 0.667 CB 1.046 8 residues pruned to eliminate duplicates Z: 7 4.856 1.477 0.636 0.542 1.000 0.667 CB 0.788 6 residues pruned to eliminate duplicates 6 1.368 1.113 0.622 0.338 1.000 0.600 N 0.404 ? Z: 7 4.482 1.502 0.379 0.445 0.833 0.500 O 1.123 7 residues pruned to eliminate duplicates Z: 20 7.595 1.584 0.535 0.278 0.684 0.474 CB 1.345 20 residues pruned to eliminate duplicates Z: 22 8.751 1.682 0.274 0.319 0.810 0.476 CB 1.344 22 residues pruned to eliminate duplicates Z: 19 7.514 1.632 0.412 0.273 0.722 0.500 CB 1.377 19 residues pruned to eliminate duplicates Z: 25 9.052 1.695 0.422 0.294 0.750 0.417 CB 1.288 25 residues pruned to eliminate duplicates Z: 27 13.327 1.722 0.729 0.333 0.846 0.538 CB 1.246 30 residues pruned to eliminate duplicates Z: 6 3.106 1.245 0.580 0.406 1.000 0.600 O 0.780 6 residues pruned to eliminate duplicates Z: 13 9.934 1.846 0.325 0.593 1.000 0.750 CB 1.073 12 residues pruned to eliminate duplicates Z: 8 4.396 1.327 0.691 0.552 0.857 0.571 CB 0.821 4 residues pruned to eliminate duplicates Z: 6 5.082 1.411 0.601 0.488 1.000 0.600 CB 1.019 Z: 6 3.857 1.582 0.554 0.316 0.800 0.400 N 1.075 Z: 6 8.198 1.736 0.807 0.333 1.000 0.400 N 1.403 6 residues pruned to eliminate duplicates Z: 15 12.916 1.811 0.629 0.651 1.000 0.571 CB 1.017 15 residues pruned to eliminate duplicates Z: 21 13.714 1.760 0.680 0.548 0.900 0.600 CB 1.100 28 residues pruned to eliminate duplicates Z: 7 4.103 1.697 0.430 0.356 0.833 0.333 CB 0.968 7 residues pruned to eliminate duplicates Z: 9 6.853 1.787 0.553 0.357 1.000 0.375 CB 1.019 8 residues pruned to eliminate duplicates Z: 10 8.387 1.741 0.726 0.355 0.889 0.667 CB 1.224 10 residues pruned to eliminate duplicates Z: 7 2.991 1.658 0.432 0.389 0.833 0.500 CB 0.694 7 residues pruned to eliminate duplicates Z: 12 5.806 1.672 0.454 0.321 0.909 0.636 CB 0.964 12 residues pruned to eliminate duplicates Z: 24 10.743 1.774 0.523 0.450 0.870 0.652 CB 1.003 24 residues pruned to eliminate duplicates Z: 7 3.973 1.567 0.284 0.365 1.000 0.667 CB 0.932 Z: 6 2.264 1.421 0.553 0.461 1.000 0.400 CB 0.477 6 residues pruned to eliminate duplicates Z: 9 7.188 1.721 0.723 0.291 0.875 0.625 CB 1.239 9 residues pruned to eliminate duplicates Z: 8 7.681 1.834 0.483 0.422 0.857 0.571 CB 1.350 8 residues pruned to eliminate duplicates Z: 10 6.850 1.710 0.459 0.432 0.778 0.667 CB 1.263 10 residues pruned to eliminate duplicates Z: 8 8.339 1.768 0.573 0.388 1.000 0.571 CB 1.277 8 residues pruned to eliminate duplicates Z: 8 10.278 1.865 0.858 0.636 0.857 0.714 CB 1.152 9 residues pruned to eliminate duplicates Z: 6 8.904 1.776 0.546 0.493 1.000 0.600 N 1.461 6 residues pruned to eliminate duplicates Z: 9 3.807 1.230 0.414 0.529 0.875 0.250 CA 0.860 6 residues pruned to eliminate duplicates Z: 6 2.848 1.256 0.465 0.445 1.000 0.600 CA 0.732 6 residues pruned to eliminate duplicates Z: 7 3.882 1.733 0.371 0.230 0.833 0.167 CB 1.096 7 residues pruned to eliminate duplicates Z: 9 6.261 1.806 0.727 0.464 0.875 0.500 CB 0.842 9 residues pruned to eliminate duplicates 6 1.116 1.362 0.303 0.468 0.400 0.200 O 0.727 ? Z: 7 5.544 1.419 0.870 0.380 0.833 0.667 O 1.164 7 residues pruned to eliminate duplicates Z: 11 8.962 1.849 0.407 0.579 1.000 0.800 CB 1.010 11 residues pruned to eliminate duplicates Z: 10 10.437 1.820 0.699 0.695 0.889 0.889 CB 1.060 10 residues pruned to eliminate duplicates Z: 11 11.825 1.817 0.638 0.616 1.000 0.800 CB 1.125 11 residues pruned to eliminate duplicates Z: 6 5.543 1.764 0.464 0.377 0.800 0.800 N 1.368 6 residues pruned to eliminate duplicates Z: 16 7.134 1.628 0.484 0.427 0.933 0.333 CB 0.881 31 residues pruned to eliminate duplicates Z: 6 3.650 1.475 0.590 0.328 1.000 0.800 CB 0.840 6 residues pruned to eliminate duplicates Z: 21 10.741 1.646 0.660 0.476 0.950 0.450 CB 0.948 21 residues pruned to eliminate duplicates Z: 25 11.533 1.757 0.442 0.498 0.917 0.667 CB 1.017 29 residues pruned to eliminate duplicates Z: 7 4.186 1.610 0.465 0.482 0.833 0.333 CB 0.885 7 residues pruned to eliminate duplicates Z: 28 13.800 1.812 0.525 0.488 0.889 0.593 CB 1.094 28 residues pruned to eliminate duplicates Z: 6 4.544 1.798 0.194 0.472 0.800 0.800 CB 1.217 6 residues pruned to eliminate duplicates Z: 19 9.718 1.684 0.609 0.436 0.833 0.722 CB 1.083 19 residues pruned to eliminate duplicates Z: 14 8.568 1.817 0.287 0.450 0.923 0.769 CB 1.158 14 residues pruned to eliminate duplicates Z: 36 13.487 1.805 0.351 0.447 0.914 0.629 CB 1.080 36 residues pruned to eliminate duplicates Z: 29 13.193 1.699 0.589 0.447 0.964 0.679 CB 1.011 29 residues pruned to eliminate duplicates Z: 28 11.674 1.747 0.386 0.502 0.963 0.556 CB 0.962 28 residues pruned to eliminate duplicates Z: 8 6.358 1.847 0.155 0.569 1.000 0.714 CB 1.054 8 residues pruned to eliminate duplicates Z: 33 15.634 1.861 0.496 0.505 0.906 0.625 CB 1.090 33 residues pruned to eliminate duplicates Z: 37 15.346 1.808 0.427 0.474 0.917 0.528 CB 1.110 37 residues pruned to eliminate duplicates Z: 35 15.417 1.807 0.527 0.466 0.853 0.471 CB 1.163 35 residues pruned to eliminate duplicates Z: 35 19.017 1.834 0.564 0.429 0.971 0.647 CB 1.261 35 residues pruned to eliminate duplicates Z: 11 7.492 1.843 0.320 0.350 0.900 0.700 CB 1.273 11 residues pruned to eliminate duplicates Z: 10 7.687 1.863 0.331 0.381 0.778 0.444 CB 1.508 10 residues pruned to eliminate duplicates Z: 11 8.665 1.846 0.998 0.474 0.900 0.500 CB 0.847 11 residues pruned to eliminate duplicates Z: 14 8.068 1.721 0.496 0.363 0.923 0.538 CB 1.091 14 residues pruned to eliminate duplicates Z: 9 4.605 1.703 0.429 0.202 0.750 0.375 CB 1.272 9 residues pruned to eliminate duplicates Z: 11 5.521 1.647 0.411 0.262 0.900 0.400 CB 1.096 11 residues pruned to eliminate duplicates Z: 17 6.782 1.584 0.340 0.314 0.875 0.438 CB 1.122 17 residues pruned to eliminate duplicates Z: 15 10.827 1.841 0.393 0.512 0.929 0.571 CB 1.201 15 residues pruned to eliminate duplicates Z: 11 6.598 1.753 0.285 0.364 0.800 0.600 CB 1.339 11 residues pruned to eliminate duplicates Z: 14 8.581 1.800 0.357 0.497 0.769 0.462 CB 1.270 14 residues pruned to eliminate duplicates Z: 13 12.311 1.839 0.797 0.353 0.833 0.333 CB 1.512 13 residues pruned to eliminate duplicates Z: 11 9.505 1.915 0.407 0.513 0.900 0.800 CB 1.223 11 residues pruned to eliminate duplicates Z: 16 10.306 1.784 0.598 0.451 0.933 0.733 CB 1.052 16 residues pruned to eliminate duplicates Z: 16 8.982 1.951 0.517 0.309 0.867 0.533 CB 1.117 16 residues pruned to eliminate duplicates Z: 12 10.265 1.790 0.793 0.427 0.818 0.545 CB 1.272 12 residues pruned to eliminate duplicates Z: 14 6.230 1.700 0.770 0.416 0.692 0.538 N 0.905 14 residues pruned to eliminate duplicates Z: 10 9.543 1.856 0.761 0.531 1.000 0.667 CB 0.944 10 residues pruned to eliminate duplicates Z: 11 4.369 1.676 0.297 0.395 0.800 0.500 CB 0.888 11 residues pruned to eliminate duplicates Z: 9 11.004 2.215 0.659 0.353 0.875 0.625 CB 1.419 9 residues pruned to eliminate duplicates Z: 27 14.197 1.835 0.698 0.359 0.808 0.577 CB 1.289 27 residues pruned to eliminate duplicates Z: 11 9.136 2.007 0.527 0.364 0.800 0.600 CB 1.364 11 residues pruned to eliminate duplicates Z: 10 11.470 2.146 0.643 0.448 0.889 0.444 CB 1.287 10 residues pruned to eliminate duplicates Z: 25 15.643 1.922 0.659 0.464 0.833 0.542 CB 1.247 25 residues pruned to eliminate duplicates Z: 10 12.049 2.153 0.553 0.469 0.889 0.556 CB 1.394 10 residues pruned to eliminate duplicates Z: 10 13.017 2.113 0.696 0.530 0.889 0.667 CB 1.323 10 residues pruned to eliminate duplicates Z: 24 14.274 1.877 0.855 0.386 0.783 0.609 CB 1.233 24 residues pruned to eliminate duplicates Z: 25 11.952 1.893 0.456 0.338 0.833 0.458 CB 1.267 25 residues pruned to eliminate duplicates Z: 28 15.384 1.874 0.851 0.412 0.778 0.481 CB 1.203 43 residues pruned to eliminate duplicates Z: 6 4.191 1.464 0.164 0.402 1.000 0.800 CB 1.219 6 residues pruned to eliminate duplicates Z: 10 12.697 1.679 1.136 0.497 0.889 0.778 CB 1.332 9 residues pruned to eliminate duplicates Z: 8 3.851 1.208 0.645 0.342 1.000 0.143 CB 0.870 8 residues pruned to eliminate duplicates Z: 15 11.853 1.773 0.513 0.542 0.929 0.571 CB 1.220 15 residues pruned to eliminate duplicates Z: 12 6.032 1.563 0.580 0.303 0.727 0.545 CB 1.262 12 residues pruned to eliminate duplicates Z: 8 8.955 1.676 0.293 0.635 1.000 1.000 N 1.375 9 residues pruned to eliminate duplicates Z: 6 3.477 1.126 0.651 0.438 1.000 1.000 O 0.892 6 residues pruned to eliminate duplicates Z: 9 10.148 1.656 0.702 0.521 0.875 0.750 CB 1.425 8 residues pruned to eliminate duplicates Z: 6 4.101 1.578 0.270 0.404 0.800 0.400 CB 1.265 Z: 6 3.275 1.422 0.329 0.379 0.800 0.600 CB 1.102 6 residues pruned to eliminate duplicates Z: 10 4.834 1.517 0.586 0.402 0.667 0.444 CB 1.114 10 residues pruned to eliminate duplicates Z: 16 8.410 1.801 0.309 0.371 0.800 0.467 CB 1.321 16 residues pruned to eliminate duplicates Z: 9 4.635 1.711 0.369 0.345 0.750 0.250 CB 1.104 9 residues pruned to eliminate duplicates Z: 15 10.038 1.782 0.386 0.469 0.857 0.500 CB 1.308 22 residues pruned to eliminate duplicates Z: 6 3.868 1.421 0.701 0.438 0.800 0.600 O 0.953 7 residues pruned to eliminate duplicates Z: 8 5.810 1.504 0.748 0.485 0.714 0.286 N 1.187 8 residues pruned to eliminate duplicates Z: 10 5.853 1.634 0.265 0.415 0.778 0.333 N 1.327 10 residues pruned to eliminate duplicates Z: 15 9.062 1.727 0.570 0.457 0.857 0.357 CB 1.089 15 residues pruned to eliminate duplicates Z: 18 8.395 1.739 0.293 0.395 0.882 0.353 CB 1.147 18 residues pruned to eliminate duplicates Z: 15 10.245 1.711 0.464 0.444 0.929 0.357 CB 1.248 15 residues pruned to eliminate duplicates Z: 16 5.281 1.570 0.110 0.216 0.867 0.333 N 1.261 16 residues pruned to eliminate duplicates Z: 7 3.909 1.781 0.062 0.393 0.833 0.667 CB 1.133 7 residues pruned to eliminate duplicates Z: 15 8.557 1.768 0.388 0.282 0.857 0.429 CB 1.391 15 residues pruned to eliminate duplicates Z: 28 13.059 1.786 0.432 0.338 0.926 0.444 CB 1.267 28 residues pruned to eliminate duplicates Z: 13 5.397 1.626 0.581 0.229 0.750 0.167 CB 1.108 13 residues pruned to eliminate duplicates Z: 19 8.737 1.811 0.240 0.351 0.833 0.444 CB 1.294 19 residues pruned to eliminate duplicates Z: 19 11.060 1.849 0.452 0.332 0.833 0.444 CB 1.400 19 residues pruned to eliminate duplicates Z: 21 9.351 1.767 0.544 0.324 0.750 0.400 CB 1.240 21 residues pruned to eliminate duplicates Z: 24 13.856 1.788 0.512 0.364 0.826 0.478 CB 1.497 24 residues pruned to eliminate duplicates Z: 24 12.320 1.810 0.400 0.394 0.826 0.478 CB 1.373 24 residues pruned to eliminate duplicates Z: 8 9.383 1.925 0.323 0.496 1.000 0.571 CB 1.399 8 residues pruned to eliminate duplicates Z: 26 12.256 1.819 0.439 0.365 0.800 0.360 CB 1.353 26 residues pruned to eliminate duplicates Z: 14 9.899 1.899 0.432 0.367 0.846 0.692 CB 1.376 14 residues pruned to eliminate duplicates Z: 11 3.072 1.753 0.342 0.220 0.600 0.200 CB 0.956 19 residues pruned to eliminate duplicates Z: 10 5.756 1.686 0.594 0.380 0.778 0.444 CB 1.043 10 residues pruned to eliminate duplicates Z: 6 2.388 1.696 0.494 0.148 0.800 0.400 CB 0.812 6 residues pruned to eliminate duplicates Z: 20 9.762 1.854 0.356 0.281 0.842 0.316 CB 1.354 20 residues pruned to eliminate duplicates Z: 38 14.446 1.794 0.464 0.375 0.838 0.432 CB 1.233 46 residues pruned to eliminate duplicates Z: 7 5.309 1.299 1.006 0.462 0.833 0.500 N 1.037 7 residues pruned to eliminate duplicates Z: 13 5.051 1.667 0.414 0.282 0.667 0.500 CB 1.187 13 residues pruned to eliminate duplicates 6 1.684 1.455 0.376 0.126 0.600 0.400 CA 1.001 ? Z: 6 3.193 1.485 0.555 0.149 0.800 0.200 CA 1.191 Z: 6 5.209 1.460 0.655 0.472 1.000 0.800 N 0.992 Z: 6 2.888 1.174 0.974 0.400 0.800 0.400 O 0.774 6 residues pruned to eliminate duplicates Z: 15 15.966 1.942 0.647 0.646 0.929 0.714 CB 1.253 15 residues pruned to eliminate duplicates Z: 29 11.335 1.774 0.682 0.437 0.857 0.393 CB 0.894 29 residues pruned to eliminate duplicates Z: 22 9.445 1.737 0.624 0.451 0.762 0.381 CB 1.008 22 residues pruned to eliminate duplicates Z: 24 12.271 1.859 0.598 0.510 0.783 0.652 CB 1.090 24 residues pruned to eliminate duplicates Z: 31 15.087 1.932 0.550 0.302 0.867 0.500 CB 1.323 31 residues pruned to eliminate duplicates Z: 15 11.294 1.842 0.591 0.383 0.929 0.571 CB 1.255 15 residues pruned to eliminate duplicates Z: 12 5.857 1.804 0.412 0.225 0.727 0.545 N 1.315 12 residues pruned to eliminate duplicates Z: 22 20.054 1.984 0.731 0.399 0.952 0.762 CB 1.488 22 residues pruned to eliminate duplicates Z: 39 20.732 1.949 0.633 0.403 0.921 0.500 CB 1.270 39 residues pruned to eliminate duplicates Z: 16 12.559 1.856 0.651 0.403 0.867 0.600 CB 1.352 16 residues pruned to eliminate duplicates Z: 32 16.349 1.961 0.456 0.315 0.903 0.516 CB 1.398 32 residues pruned to eliminate duplicates Z: 28 15.171 1.980 0.606 0.297 0.852 0.481 CB 1.352 28 residues pruned to eliminate duplicates Z: 39 19.450 1.948 0.682 0.389 0.868 0.553 CB 1.247 39 residues pruned to eliminate duplicates Z: 31 15.752 1.956 0.557 0.310 0.900 0.400 CB 1.296 31 residues pruned to eliminate duplicates Z: 31 15.510 1.866 0.604 0.334 0.900 0.533 CB 1.261 31 residues pruned to eliminate duplicates Z: 22 20.076 2.010 0.699 0.367 1.000 0.571 CB 1.480 22 residues pruned to eliminate duplicates Z: 25 15.582 1.946 0.541 0.316 0.875 0.458 CB 1.485 25 residues pruned to eliminate duplicates Z: 32 15.489 1.955 0.486 0.310 0.871 0.516 CB 1.357 32 residues pruned to eliminate duplicates Z: 43 21.023 1.891 0.613 0.399 0.976 0.476 CB 1.211 43 residues pruned to eliminate duplicates Z: 31 17.173 1.969 0.563 0.353 0.900 0.433 CB 1.327 31 residues pruned to eliminate duplicates Z: 31 16.673 1.978 0.617 0.297 0.833 0.567 CB 1.433 31 residues pruned to eliminate duplicates Z: 30 18.552 2.005 0.497 0.349 1.000 0.552 CB 1.352 30 residues pruned to eliminate duplicates Z: 16 6.249 1.886 0.386 0.228 0.800 0.200 CB 1.059 16 residues pruned to eliminate duplicates Z: 30 20.367 1.971 0.607 0.390 1.000 0.724 CB 1.341 30 residues pruned to eliminate duplicates Z: 40 19.748 1.906 0.593 0.396 0.974 0.513 CB 1.193 40 residues pruned to eliminate duplicates Z: 30 17.172 1.964 0.581 0.347 0.897 0.517 CB 1.353 30 residues pruned to eliminate duplicates Z: 27 16.063 2.010 0.433 0.340 0.923 0.577 CB 1.411 27 residues pruned to eliminate duplicates Z: 31 17.045 1.967 0.362 0.387 0.933 0.600 CB 1.403 31 residues pruned to eliminate duplicates Z: 32 16.522 1.981 0.419 0.349 0.871 0.548 CB 1.427 32 residues pruned to eliminate duplicates Z: 30 18.441 1.999 0.501 0.354 0.966 0.586 CB 1.384 30 residues pruned to eliminate duplicates Z: 23 14.726 1.958 0.449 0.336 1.000 0.545 CB 1.324 23 residues pruned to eliminate duplicates Z: 30 17.752 1.927 0.507 0.362 0.966 0.586 CB 1.364 30 residues pruned to eliminate duplicates Z: 14 7.644 1.735 0.438 0.401 0.846 0.538 CB 1.115 12 residues pruned to eliminate duplicates Z: 6 2.748 1.341 0.071 0.465 0.800 0.800 N 1.108 6 residues pruned to eliminate duplicates Z: 17 7.253 1.647 0.291 0.418 0.812 0.562 CB 1.143 17 residues pruned to eliminate duplicates Z: 21 8.977 1.712 0.495 0.379 0.750 0.450 CB 1.189 16 residues pruned to eliminate duplicates Z: 6 3.518 1.452 0.224 0.547 1.000 0.600 CB 0.846 Z: 6 4.528 1.697 0.143 0.454 1.000 1.000 CB 1.094 5 residues pruned to eliminate duplicates Z: 6 5.567 1.736 0.337 0.408 1.000 0.800 CB 1.182 7 residues pruned to eliminate duplicates Z: 6 4.453 1.634 0.607 0.346 1.000 0.000 CB 0.897 Z: 6 5.736 1.568 0.704 0.320 1.000 0.400 O 1.172 6 residues pruned to eliminate duplicates Z: 9 5.441 1.611 0.549 0.594 0.875 0.375 CB 0.806 8 residues pruned to eliminate duplicates Z: 6 2.589 1.281 0.835 0.274 0.800 0.600 CB 0.795 6 residues pruned to eliminate duplicates Z: 15 14.842 1.781 0.814 0.572 0.929 0.714 CB 1.233 15 residues pruned to eliminate duplicates Z: 14 11.486 1.752 0.500 0.597 0.923 0.692 N 1.197 14 residues pruned to eliminate duplicates Z: 15 11.977 1.794 0.533 0.653 0.929 0.786 CB 1.087 15 residues pruned to eliminate duplicates Z: 19 9.775 1.747 0.509 0.553 0.778 0.556 CB 1.067 19 residues pruned to eliminate duplicates Z: 13 5.415 1.741 0.230 0.397 0.833 0.500 CB 0.976 13 residues pruned to eliminate duplicates Z: 8 3.458 1.562 0.299 0.356 0.857 0.286 N 0.878 8 residues pruned to eliminate duplicates Z: 16 7.865 1.777 0.451 0.300 0.800 0.467 CB 1.231 16 residues pruned to eliminate duplicates Z: 12 9.343 1.868 0.505 0.382 0.818 0.545 CB 1.389 12 residues pruned to eliminate duplicates Z: 16 9.512 1.702 0.566 0.488 0.800 0.600 CB 1.166 16 residues pruned to eliminate duplicates Z: 24 13.936 1.813 0.548 0.523 0.913 0.652 CB 1.109 24 residues pruned to eliminate duplicates Z: 20 11.599 1.833 0.660 0.447 0.842 0.421 CB 1.096 20 residues pruned to eliminate duplicates Z: 9 8.606 1.918 1.094 0.681 0.875 0.625 CB 0.733 9 residues pruned to eliminate duplicates Z: 26 14.452 1.831 0.563 0.479 0.880 0.520 CB 1.172 26 residues pruned to eliminate duplicates Z: 20 13.472 1.847 0.785 0.478 0.842 0.579 CB 1.139 20 residues pruned to eliminate duplicates Z: 31 15.183 1.803 0.592 0.453 0.867 0.533 CB 1.170 31 residues pruned to eliminate duplicates Z: 6 4.755 1.616 0.633 0.338 1.000 0.800 N 0.962 6 residues pruned to eliminate duplicates Z: 19 14.794 1.821 0.923 0.570 0.833 0.556 CB 1.116 19 residues pruned to eliminate duplicates Z: 7 8.437 1.792 0.920 0.463 1.000 0.667 CB 1.040 7 residues pruned to eliminate duplicates Z: 15 11.106 1.818 0.765 0.538 0.929 0.571 CB 0.959 15 residues pruned to eliminate duplicates Z: 20 12.401 1.830 0.977 0.454 0.789 0.526 CB 1.043 20 residues pruned to eliminate duplicates Z: 29 16.270 1.797 0.856 0.547 0.893 0.679 CB 0.986 29 residues pruned to eliminate duplicates Z: 28 13.834 1.838 0.627 0.462 0.815 0.556 CB 1.135 28 residues pruned to eliminate duplicates Z: 25 14.387 1.783 0.766 0.522 0.917 0.583 CB 0.995 26 residues pruned to eliminate duplicates Z: 8 3.680 1.538 0.329 0.319 0.714 0.429 CB 1.164 6 residues pruned to eliminate duplicates Z: 6 3.585 1.556 0.058 0.366 1.000 0.800 CB 1.125 7 residues pruned to eliminate duplicates Z: 6 4.590 1.468 0.798 0.284 1.000 0.600 CB 0.993 6 residues pruned to eliminate duplicates Z: 13 5.690 1.792 0.184 0.439 0.833 0.583 CB 0.990 13 residues pruned to eliminate duplicates Z: 8 6.679 1.935 0.146 0.473 0.857 0.857 CB 1.365 8 residues pruned to eliminate duplicates Z: 15 6.184 1.693 0.403 0.431 0.786 0.643 CB 0.951 15 residues pruned to eliminate duplicates Z: 25 9.284 1.764 0.205 0.428 0.917 0.542 CB 1.049 25 residues pruned to eliminate duplicates Z: 7 3.881 1.360 0.155 0.504 1.000 0.833 CB 1.005 Z: 6 4.309 1.709 0.046 0.449 0.800 0.400 CB 1.421 6 residues pruned to eliminate duplicates Z: 11 9.244 1.760 0.395 0.491 0.900 0.600 CB 1.335 11 residues pruned to eliminate duplicates Z: 12 9.235 1.828 0.399 0.555 0.909 0.545 CB 1.136 12 residues pruned to eliminate duplicates Z: 13 7.232 1.666 0.439 0.483 0.917 0.417 CB 0.966 20 residues pruned to eliminate duplicates Z: 53 14.058 1.787 0.330 0.366 0.865 0.481 CB 1.094 50 residues pruned to eliminate duplicates Z: 7 2.587 1.316 0.222 0.406 0.833 0.333 N 0.870 7 residues pruned to eliminate duplicates Z: 19 8.442 1.608 0.601 0.340 0.833 0.278 CB 1.103 19 residues pruned to eliminate duplicates Z: 20 11.129 1.756 0.597 0.432 0.842 0.526 CB 1.161 20 residues pruned to eliminate duplicates Z: 40 15.030 1.764 0.493 0.402 0.872 0.513 CB 1.161 40 residues pruned to eliminate duplicates Z: 37 15.586 1.802 0.521 0.450 0.889 0.639 CB 1.123 37 residues pruned to eliminate duplicates Z: 48 12.582 1.718 0.363 0.397 0.851 0.447 CB 1.027 48 residues pruned to eliminate duplicates Z: 20 11.160 1.703 0.432 0.446 0.895 0.526 CB 1.239 20 residues pruned to eliminate duplicates Z: 22 10.194 1.662 0.488 0.432 0.857 0.571 CB 1.125 22 residues pruned to eliminate duplicates Z: 54 13.407 1.702 0.428 0.368 0.811 0.434 CB 1.076 48 residues pruned to eliminate duplicates Z: 7 4.468 1.407 0.312 0.430 1.000 0.833 CA 1.062 7 residues pruned to eliminate duplicates Z: 19 10.103 1.598 0.381 0.509 0.889 0.500 CB 1.203 12 residues pruned to eliminate duplicates Z: 6 5.694 1.499 0.771 0.417 1.000 0.800 CA 1.047 6 residues pruned to eliminate duplicates Z: 6 2.588 1.380 0.522 0.443 0.800 0.600 N 0.731 6 residues pruned to eliminate duplicates Z: 12 9.409 1.770 0.541 0.383 0.909 0.545 CA 1.296 12 residues pruned to eliminate duplicates Z: 11 9.282 1.871 0.665 0.350 0.900 0.600 CA 1.233 11 residues pruned to eliminate duplicates Z: 10 9.790 1.884 0.669 0.372 0.889 0.556 CB 1.338 10 residues pruned to eliminate duplicates Z: 10 11.276 1.920 0.495 0.503 1.000 0.444 CB 1.306 10 residues pruned to eliminate duplicates Z: 14 11.198 1.775 0.553 0.493 0.923 0.692 CB 1.229 14 residues pruned to eliminate duplicates Z: 15 9.188 1.722 0.531 0.449 0.929 0.500 CB 1.057 15 residues pruned to eliminate duplicates Z: 17 9.911 1.702 0.456 0.499 0.938 0.562 CB 1.068 17 residues pruned to eliminate duplicates Z: 6 3.428 1.480 0.375 0.371 0.800 0.200 CB 1.081 6 residues pruned to eliminate duplicates Z: 12 7.606 1.683 0.820 0.372 0.818 0.364 CB 1.049 Z: 6 3.226 1.444 0.737 0.357 0.800 0.600 CB 0.839 Z: 7 4.358 1.373 0.377 0.474 1.000 0.333 C 0.966 6 1.003 1.347 0.454 0.318 0.800 0.000 N 0.350 ? Z: 6 8.272 1.477 1.527 0.417 1.000 0.400 CA 1.081 Z: 6 2.590 1.115 0.661 0.416 1.000 0.800 N 0.683 6 residues pruned to eliminate duplicates Z: 29 16.530 1.755 0.885 0.500 0.893 0.500 CB 1.057 54 residues pruned to eliminate duplicates Z: 6 2.649 1.389 0.439 0.307 1.000 0.400 CB 0.735 Z: 13 13.491 1.787 0.376 0.831 1.000 0.833 CB 1.190 19 residues pruned to eliminate duplicates Z: 27 13.002 1.724 0.520 0.472 0.885 0.615 CB 1.131 20 residues pruned to eliminate duplicates Z: 17 12.152 1.628 0.118 0.789 1.000 0.562 N 1.295 21 residues pruned to eliminate duplicates Z: 16 15.699 1.575 0.594 0.865 1.000 0.933 N 1.182 15 residues pruned to eliminate duplicates Z: 12 11.110 1.749 0.318 0.809 0.909 0.909 CB 1.221 12 residues pruned to eliminate duplicates Z: 26 12.671 1.693 0.475 0.466 0.880 0.640 CB 1.194 26 residues pruned to eliminate duplicates Z: 22 11.438 1.698 0.645 0.539 0.857 0.429 CB 1.004 22 residues pruned to eliminate duplicates Z: 14 14.622 1.831 0.636 0.788 0.923 0.769 CB 1.139 14 residues pruned to eliminate duplicates Z: 22 14.991 1.743 0.729 0.614 0.905 0.762 CB 1.077 22 residues pruned to eliminate duplicates Z: 32 15.793 1.751 0.638 0.630 0.935 0.710 CB 0.936 33 residues pruned to eliminate duplicates Z: 15 15.418 1.711 0.413 0.819 1.000 0.857 CB 1.292 15 residues pruned to eliminate duplicates Z: 15 17.478 1.764 0.780 0.763 1.000 0.714 CB 1.178 15 residues pruned to eliminate duplicates Z: 6 3.250 1.595 0.776 0.361 0.800 0.600 CB 0.745 Z: 6 4.163 1.809 -0.051 0.614 1.000 0.600 CB 0.973 6 residues pruned to eliminate duplicates Z: 8 5.982 1.876 0.129 0.391 0.857 0.571 CB 1.398 8 residues pruned to eliminate duplicates Z: 6 5.358 1.870 0.211 0.471 0.800 0.200 N 1.362 6 residues pruned to eliminate duplicates Z: 8 5.652 1.824 0.034 0.495 0.857 0.571 N 1.328 8 residues pruned to eliminate duplicates Z: 23 9.020 1.719 0.304 0.342 0.864 0.455 CB 1.180 23 residues pruned to eliminate duplicates Z: 19 6.344 1.737 0.291 0.294 0.833 0.389 CB 1.007 19 residues pruned to eliminate duplicates Z: 15 7.492 1.863 0.188 0.444 0.929 0.357 CB 1.032 15 residues pruned to eliminate duplicates Z: 16 7.613 1.805 0.393 0.462 0.800 0.400 CB 1.015 16 residues pruned to eliminate duplicates Z: 7 7.821 1.891 0.205 0.620 1.000 0.667 CB 1.252 7 residues pruned to eliminate duplicates Z: 8 4.421 1.796 0.255 0.603 0.714 0.571 CB 0.941 8 residues pruned to eliminate duplicates Z: 12 5.136 1.689 0.419 0.395 0.818 0.364 CB 0.883 12 residues pruned to eliminate duplicates Z: 11 5.562 1.633 0.235 0.492 0.900 0.500 CB 0.977 11 residues pruned to eliminate duplicates Z: 10 6.217 1.693 0.266 0.682 1.000 0.667 CB 0.818 10 residues pruned to eliminate duplicates Z: 23 9.449 1.749 0.390 0.476 0.773 0.455 CB 1.099 25 residues pruned to eliminate duplicates Z: 13 12.682 1.580 0.470 0.817 0.917 0.667 CA 1.306 13 residues pruned to eliminate duplicates Z: 7 5.791 1.527 0.634 0.674 0.833 0.667 N 0.969 7 residues pruned to eliminate duplicates Z: 7 6.617 1.644 0.501 0.623 0.833 0.833 N 1.170 7 residues pruned to eliminate duplicates Z: 12 14.867 1.635 0.676 0.896 1.000 0.909 CB 1.173 12 residues pruned to eliminate duplicates Z: 11 13.063 1.668 0.755 0.844 0.900 0.600 CB 1.167 11 residues pruned to eliminate duplicates Z: 8 7.255 1.412 1.019 0.717 0.714 0.571 N 1.107 8 residues pruned to eliminate duplicates Z: 8 10.308 1.507 1.153 0.807 1.000 0.429 N 0.919 8 residues pruned to eliminate duplicates Z: 21 17.704 1.718 0.676 0.637 1.000 0.550 CB 1.209 21 residues pruned to eliminate duplicates Z: 10 21.395 1.772 1.123 0.852 1.000 0.778 CB 1.402 10 residues pruned to eliminate duplicates Z: 8 4.584 1.610 0.630 0.347 0.857 0.286 CB 0.909 8 residues pruned to eliminate duplicates Z: 21 10.313 1.847 0.543 0.388 0.800 0.500 CB 1.139 21 residues pruned to eliminate duplicates Z: 24 11.119 1.876 0.557 0.361 0.870 0.609 CB 1.059 24 residues pruned to eliminate duplicates Z: 24 10.854 1.872 0.418 0.369 0.913 0.565 CB 1.075 24 residues pruned to eliminate duplicates Z: 13 12.822 1.975 0.528 0.535 1.000 0.667 CB 1.185 13 residues pruned to eliminate duplicates Z: 16 12.517 1.895 0.760 0.488 0.800 0.733 CB 1.226 16 residues pruned to eliminate duplicates Z: 24 11.613 1.896 0.436 0.388 0.913 0.565 CB 1.096 24 residues pruned to eliminate duplicates Z: 13 16.827 2.043 0.798 0.537 0.917 0.750 CB 1.391 29 residues pruned to eliminate duplicates Z: 6 3.367 1.600 0.196 0.346 0.800 0.200 CB 1.162 6 residues pruned to eliminate duplicates Z: 14 16.126 2.005 0.745 0.540 0.923 0.692 CB 1.331 14 residues pruned to eliminate duplicates Z: 15 12.513 1.922 0.535 0.471 0.929 0.714 CB 1.258 15 residues pruned to eliminate duplicates Z: 22 12.518 1.944 0.509 0.355 0.905 0.524 CB 1.204 22 residues pruned to eliminate duplicates Z: 24 9.789 1.832 0.409 0.429 0.783 0.391 CB 1.088 24 residues pruned to eliminate duplicates Z: 8 2.384 1.678 0.624 0.357 0.571 0.286 CB 0.675 8 residues pruned to eliminate duplicates Z: 26 10.867 1.809 0.450 0.391 0.880 0.600 CB 1.057 26 residues pruned to eliminate duplicates Z: 25 11.641 1.824 0.585 0.367 0.875 0.542 CB 1.084 25 residues pruned to eliminate duplicates Z: 25 14.132 1.851 0.539 0.424 0.958 0.583 CB 1.143 25 residues pruned to eliminate duplicates Z: 6 3.437 1.331 0.635 0.387 0.800 0.800 CB 0.995 6 residues pruned to eliminate duplicates Z: 16 7.702 1.692 0.456 0.329 0.800 0.467 CB 1.217 9 residues pruned to eliminate duplicates Z: 6 3.873 1.472 0.227 0.521 0.800 0.400 O 1.174 5 residues pruned to eliminate duplicates Z: 7 3.060 1.373 0.323 0.479 0.833 0.500 O 0.844 Z: 7 3.980 1.427 0.367 0.230 1.000 0.333 CA 1.142 Z: 6 3.397 1.463 0.545 0.561 1.000 0.200 CB 0.633 Z: 8 3.755 1.432 0.465 0.453 0.714 0.429 CB 0.993 8 residues pruned to eliminate duplicates Z: 15 4.888 1.682 0.265 0.368 0.786 0.357 CB 0.900 21 residues pruned to eliminate duplicates Z: 33 12.081 1.845 0.414 0.461 0.844 0.625 CB 1.010 33 residues pruned to eliminate duplicates Z: 20 11.067 1.799 0.486 0.541 0.895 0.684 CB 1.019 20 residues pruned to eliminate duplicates Z: 11 10.015 1.844 0.535 0.471 0.900 0.600 CB 1.280 11 residues pruned to eliminate duplicates Z: 14 9.529 1.763 0.697 0.476 0.923 0.846 CB 0.980 14 residues pruned to eliminate duplicates Z: 27 11.083 1.781 0.464 0.460 0.885 0.615 CB 0.981 27 residues pruned to eliminate duplicates Z: 13 8.172 1.848 0.564 0.432 0.833 0.667 CB 1.050 13 residues pruned to eliminate duplicates Z: 12 8.969 1.862 0.534 0.527 0.909 0.636 CB 1.014 12 residues pruned to eliminate duplicates Z: 13 8.581 1.807 0.650 0.481 0.833 0.667 CB 1.016 13 residues pruned to eliminate duplicates Z: 13 10.196 1.866 0.646 0.517 0.833 0.833 CB 1.131 13 residues pruned to eliminate duplicates Z: 12 11.027 1.866 0.658 0.514 0.818 0.727 CB 1.295 12 residues pruned to eliminate duplicates Z: 13 8.706 1.827 0.560 0.496 0.750 0.583 CB 1.180 13 residues pruned to eliminate duplicates Z: 25 9.782 1.837 0.433 0.406 0.833 0.333 CB 1.005 15 residues pruned to eliminate duplicates Z: 6 4.922 1.629 1.088 0.556 0.600 0.400 CB 1.021 Z: 7 3.998 1.764 0.381 0.420 0.667 0.500 CB 1.093 5 residues pruned to eliminate duplicates Z: 6 6.566 1.581 0.661 0.391 1.000 0.200 CB 1.255 6 residues pruned to eliminate duplicates Z: 13 5.362 1.923 0.265 0.329 0.833 0.500 CB 0.922 21 residues pruned to eliminate duplicates Z: 15 8.410 1.883 0.421 0.458 0.929 0.500 CB 0.944 15 residues pruned to eliminate duplicates Z: 12 6.230 1.749 0.213 0.377 0.909 0.545 CB 1.111 12 residues pruned to eliminate duplicates Z: 8 6.755 1.750 0.328 0.648 0.857 0.857 CB 1.116 8 residues pruned to eliminate duplicates Z: 8 4.329 1.630 0.536 0.409 0.714 0.429 CB 1.007 8 residues pruned to eliminate duplicates Z: 9 7.401 1.817 0.412 0.432 0.875 0.250 CB 1.251 9 residues pruned to eliminate duplicates Z: 7 4.724 1.802 0.487 0.312 0.667 0.333 CB 1.329 7 residues pruned to eliminate duplicates Z: 6 3.110 1.830 0.282 0.377 0.600 0.200 CB 1.127 6 residues pruned to eliminate duplicates Z: 15 6.646 1.978 0.313 0.270 0.857 0.500 CB 1.036 24 residues pruned to eliminate duplicates Z: 16 8.705 1.900 0.454 0.470 0.867 0.467 CB 0.968 32 residues pruned to eliminate duplicates Z: 8 4.104 1.788 0.400 0.419 0.714 0.286 CB 0.943 8 residues pruned to eliminate duplicates Z: 19 8.893 1.908 0.347 0.425 0.944 0.556 CB 0.934 19 residues pruned to eliminate duplicates Z: 19 7.557 1.874 0.460 0.238 0.889 0.444 CB 0.993 19 residues pruned to eliminate duplicates Z: 24 8.959 1.867 0.278 0.366 0.957 0.478 CB 0.945 24 residues pruned to eliminate duplicates Z: 19 10.124 1.933 0.368 0.474 0.944 0.611 CB 0.981 19 residues pruned to eliminate duplicates Z: 26 11.060 1.841 0.530 0.399 0.880 0.600 CB 0.993 26 residues pruned to eliminate duplicates Z: 18 7.120 1.908 0.272 0.361 0.882 0.294 CB 0.936 18 residues pruned to eliminate duplicates Z: 29 9.726 1.825 0.428 0.368 0.857 0.393 CB 0.948 29 residues pruned to eliminate duplicates Z: 25 12.216 1.836 0.416 0.420 0.917 0.542 CB 1.137 25 residues pruned to eliminate duplicates Z: 26 9.994 1.833 0.465 0.345 0.800 0.440 CB 1.102 26 residues pruned to eliminate duplicates Z: 23 11.726 1.851 0.357 0.424 0.955 0.409 CB 1.129 23 residues pruned to eliminate duplicates Z: 22 7.344 1.837 0.339 0.360 0.762 0.571 CB 0.994 22 residues pruned to eliminate duplicates Z: 56 18.298 1.830 0.500 0.446 0.855 0.600 CB 1.112 56 residues pruned to eliminate duplicates Z: 7 5.629 1.806 0.329 0.499 0.833 0.500 CB 1.149 7 residues pruned to eliminate duplicates Z: 7 6.801 1.737 0.560 0.540 0.833 0.667 N 1.182 7 residues pruned to eliminate duplicates Z: 35 10.808 1.781 0.401 0.407 0.765 0.559 CB 1.071 35 residues pruned to eliminate duplicates Z: 15 9.799 1.755 0.452 0.563 0.929 0.643 CB 1.042 15 residues pruned to eliminate duplicates Z: 17 14.112 1.768 0.642 0.560 0.938 0.750 CB 1.223 16 residues pruned to eliminate duplicates 7 1.802 1.605 0.481 0.205 0.667 0.500 CB 0.658 ? 6 0.997 1.379 0.429 0.294 1.000 0.400 CB 0.285 ? Z: 6 8.043 1.469 1.090 0.533 1.000 0.600 N 1.135 6 residues pruned to eliminate duplicates Z: 21 10.757 1.836 0.436 0.518 0.900 0.600 CB 0.996 17 residues pruned to eliminate duplicates Z: 8 4.645 1.681 0.358 0.478 1.000 0.143 CB 0.787 Z: 7 5.973 1.716 0.478 0.854 1.000 0.833 CB 0.710 Z: 7 6.564 1.718 0.526 0.873 1.000 0.667 CB 0.745 7 residues pruned to eliminate duplicates Z: 7 5.785 1.759 0.496 0.876 1.000 0.667 CB 0.652 6 residues pruned to eliminate duplicates Z: 11 7.528 1.726 0.383 0.878 1.000 0.800 CB 0.724 12 residues pruned to eliminate duplicates Z: 14 11.433 1.687 0.394 0.774 1.000 0.615 CB 1.058 13 residues pruned to eliminate duplicates Z: 9 7.456 1.701 0.738 0.876 1.000 0.750 CB 0.648 9 residues pruned to eliminate duplicates Z: 11 8.464 1.762 0.397 0.805 0.900 0.800 CB 0.926 11 residues pruned to eliminate duplicates Z: 22 11.055 1.838 0.424 0.479 0.905 0.429 CB 1.040 36 residues pruned to eliminate duplicates Z: 10 7.889 1.808 0.419 0.876 1.000 1.000 CB 0.745 Z: 14 11.083 1.694 0.480 0.780 1.000 0.769 CB 0.958 10 residues pruned to eliminate duplicates Z: 15 10.567 1.588 0.396 0.841 1.000 0.786 CB 0.950 15 residues pruned to eliminate duplicates Z: 9 10.180 1.793 0.394 0.854 1.000 0.875 CB 1.064 9 residues pruned to eliminate duplicates Z: 14 8.541 1.564 0.491 0.843 1.000 0.692 CB 0.756 14 residues pruned to eliminate duplicates Z: 9 6.417 1.634 0.332 0.619 0.875 0.625 CB 1.065 8 residues pruned to eliminate duplicates Z: 12 9.636 1.636 0.395 0.861 1.000 1.000 CB 0.936 12 residues pruned to eliminate duplicates Z: 13 8.176 1.649 0.298 0.658 0.917 0.750 CB 1.039 13 residues pruned to eliminate duplicates Z: 13 11.541 1.610 0.422 0.877 1.000 0.750 CB 1.057 12 residues pruned to eliminate duplicates Z: 14 10.742 1.567 0.322 0.896 1.000 0.923 CB 1.031 14 residues pruned to eliminate duplicates Z: 11 12.257 1.745 0.382 0.873 1.000 0.700 CB 1.171 11 residues pruned to eliminate duplicates Z: 12 13.052 1.755 0.547 0.815 0.909 0.818 CB 1.212 14 residues pruned to eliminate duplicates Z: 14 11.675 1.596 0.544 0.826 1.000 0.846 CB 0.991 14 residues pruned to eliminate duplicates Z: 11 12.160 1.782 0.336 0.855 1.000 0.800 CB 1.192 11 residues pruned to eliminate duplicates Z: 11 12.809 1.761 0.472 0.848 1.000 0.800 CB 1.159 11 residues pruned to eliminate duplicates Z: 14 8.446 1.614 0.470 0.738 0.846 0.846 CB 0.943 14 residues pruned to eliminate duplicates Z: 16 7.723 1.534 0.250 0.591 1.000 0.600 CB 0.953 16 residues pruned to eliminate duplicates Z: 15 9.860 1.654 0.227 0.652 0.929 0.786 CB 1.213 15 residues pruned to eliminate duplicates Z: 6 2.718 1.691 0.119 0.290 0.800 0.600 CB 1.017 Z: 7 3.486 1.305 0.377 0.338 1.000 0.667 O 0.945 6 residues pruned to eliminate duplicates Z: 6 2.132 1.409 0.635 0.341 1.000 0.000 N 0.492 Z: 6 4.082 1.799 0.234 0.449 1.000 0.800 CB 0.866 6 residues pruned to eliminate duplicates Z: 9 5.035 1.691 0.304 0.506 1.000 0.500 CB 0.802 9 residues pruned to eliminate duplicates Z: 9 5.207 1.689 0.291 0.516 1.000 0.625 CB 0.831 9 residues pruned to eliminate duplicates Z: 7 10.130 1.847 0.444 0.562 1.000 0.833 CB 1.460 9 residues pruned to eliminate duplicates 980 residues left after pruning, divided into chains as follows: A: 7 B: 11 C: 6 D: 6 E: 11 F: 7 G: 10 H: 6 I: 6 J: 10 K: 6 L: 7 M: 18 N: 7 O: 10 P: 6 Q: 7 R: 20 S: 10 T: 12 U: 6 V: 7 W: 6 X: 9 Y: 12 Z: 19 Z: 6 Z: 7 Z: 10 Z: 7 Z: 60 Z: 12 Z: 9 Z: 15 Z: 13 Z: 27 Z: 14 Z: 9 Z: 10 Z: 79 Z: 9 Z: 37 Z: 13 Z: 8 Z: 38 Z: 59 Z: 22 Z: 13 Z: 31 Z: 40 Z: 31 Z: 67 Z: 17 Z: 14 Z: 12 Z: 36 Z: 13 Residues blocked in groups of 2 to fit allocated memory (-u) CC for partial structure against native data = 21.78 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 1 used as input for final density modification = 0.300, Contrast = 0.452, Connect. = 0.624 for dens.mod. cycle 1 = 0.300, Contrast = 0.529, Connect. = 0.652 for dens.mod. cycle 2 = 0.300, Contrast = 0.604, Connect. = 0.691 for dens.mod. cycle 3 = 0.300, Contrast = 0.612, Connect. = 0.698 for dens.mod. cycle 4 = 0.300, Contrast = 0.620, Connect. = 0.703 for dens.mod. cycle 5 = 0.300, Contrast = 0.623, Connect. = 0.706 for dens.mod. cycle 6 = 0.300, Contrast = 0.626, Connect. = 0.710 for dens.mod. cycle 7 = 0.300, Contrast = 0.627, Connect. = 0.712 for dens.mod. cycle 8 = 0.300, Contrast = 0.628, Connect. = 0.714 for dens.mod. cycle 9 TimeTaking 145.98